data_15074 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15074 _Entry.Title ; Assignment of the 1H, 15N and 13C resonances and determination of the 3D- structure of In-Between-RING (IBR) domain of Parkin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-12-12 _Entry.Accession_date 2006-12-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Gary Shaw . S. . 15074 2 Steven Beasley . A. . 15074 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 15074 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'E3 ligase' . 15074 IBR . 15074 Parkin . 15074 RBR . 15074 'zinc binding domain' . 15074 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15074 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 289 15074 '15N chemical shifts' 81 15074 '1H chemical shifts' 475 15074 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2011-04-07 2006-12-12 update BMRB 'update ligand saveframes' 15074 2 . . 2010-01-08 2006-12-12 update BMRB 'update entry title' 15074 1 . . 2007-05-09 2006-12-12 original author 'original release' 15074 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JMO 'BMRB Entry Tracking System' 15074 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15074 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17360614 _Citation.Full_citation . _Citation.Title ; Structure of the Parkin in-between-ring domain provides insights for E3-ligase dysfunction in autosomal recessive Parkinson's disease. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 104 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3095 _Citation.Page_last 3100 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Steven Beasley . A. . 15074 1 2 Ventzislava Hristova . A. . 15074 1 3 Gary Shaw . S. . 15074 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15074 _Assembly.ID 1 _Assembly.Name 'IBR domain of Parkin' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'IBR domain of Parkin' 1 $IBR_domain_of_human_Parkin A . yes native no no . . . 15074 1 2 'zinc ion, 1' 2 $ZN B . yes native no no . . . 15074 1 3 'zinc ion, 2' 2 $ZN B . yes native no no . . . 15074 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 'IBR domain of Parkin' 1 CYS 28 28 SG . 2 'zinc ion, 1' 2 ZN 1 1 ZN . . . . . . . . . . 15074 1 2 coordination single . 1 'IBR domain of Parkin' 1 CYS 33 33 SG . 2 'zinc ion, 1' 2 ZN 1 1 ZN . . . . . . . . . . 15074 1 3 coordination single . 1 'IBR domain of Parkin' 1 CYS 48 48 SG . 2 'zinc ion, 1' 2 ZN 1 1 ZN . . . . . . . . . . 15074 1 4 coordination single . 1 'IBR domain of Parkin' 1 CYS 56 56 SG . 2 'zinc ion, 1' 2 ZN 1 1 ZN . . . . . . . . . . 15074 1 5 coordination single . 1 'IBR domain of Parkin' 1 CYS 61 61 SG . 3 'zinc ion, 2' 2 ZN 1 1 ZN . . . . . . . . . . 15074 1 6 coordination single . 1 'IBR domain of Parkin' 1 CYS 64 64 SG . 3 'zinc ion, 2' 2 ZN 1 1 ZN . . . . . . . . . . 15074 1 7 coordination single . 1 'IBR domain of Parkin' 1 CYS 73 73 SG . 3 'zinc ion, 2' 2 ZN 1 1 ZN . . . . . . . . . . 15074 1 8 coordination single . 1 'IBR domain of Parkin' 1 HIS 69 69 NE2 . 3 'zinc ion, 2' 2 ZN 1 1 ZN . . . . . . . . . . 15074 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IBR_domain_of_human_Parkin _Entity.Sf_category entity _Entity.Sf_framecode IBR_domain_of_human_Parkin _Entity.Entry_ID 15074 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IBR_domain_of_human_Parkin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GHMGEEQYNRYQQYGAEECV LQMGGVLCPRPGCGAGLLPE PDQRKVTCEGGNGLGCGFAF CRECKEAYHEGECSAVFEAS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-2 are artifacts of a non-native affinity tag' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'IBR domain of human Parkin' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8610.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2JMO . "Ibr Domain Of Human Parkin" . . . . . 100.00 80 100.00 100.00 1.49e-48 . . . . 15074 1 2 no PDB 4BM9 . "Structure Of The Autoinhibited Parkin Catalytic Domain" . . . . . 97.50 329 98.72 100.00 6.41e-45 . . . . 15074 1 3 no PDB 4I1F . "Structure Of Parkin-s223p E3 Ligase" . . . . . 97.50 325 98.72 100.00 5.27e-45 . . . . 15074 1 4 no PDB 4I1H . "Structure Of Parkin E3 Ligase" . . . . . 97.50 325 98.72 100.00 4.79e-45 . . . . 15074 1 5 no PDB 5C1Z . "Parkin (ublr0rbr)" . . . . . 97.50 405 98.72 100.00 7.47e-45 . . . . 15074 1 6 no PDB 5C23 . "Parkin (s65dublr0rbr)" . . . . . 97.50 405 98.72 100.00 7.47e-45 . . . . 15074 1 7 no PDB 5C9V . "Structure Of Human Parkin G319a" . . . . . 97.50 330 97.44 98.72 2.56e-44 . . . . 15074 1 8 no DBJ BAA25751 . "Parkin [Homo sapiens]" . . . . . 97.50 465 98.72 100.00 1.27e-44 . . . . 15074 1 9 no DBJ BAF43729 . "parkin 2 [Homo sapiens]" . . . . . 97.50 465 97.44 98.72 4.12e-44 . . . . 15074 1 10 no DBJ BAF85279 . "unnamed protein product [Homo sapiens]" . . . . . 97.50 465 98.72 100.00 1.21e-44 . . . . 15074 1 11 no DBJ BAG57845 . "unnamed protein product [Homo sapiens]" . . . . . 72.50 139 98.28 100.00 3.30e-31 . . . . 15074 1 12 no DBJ BAI46122 . "Parkinson disease (autosomal recessive, juvenile) 2, parkin [synthetic construct]" . . . . . 97.50 465 98.72 100.00 1.21e-44 . . . . 15074 1 13 no EMBL CAH90914 . "hypothetical protein [Pongo abelii]" . . . . . 97.50 316 97.44 100.00 3.96e-45 . . . . 15074 1 14 no GB AAM21457 . "parkin isoform [Homo sapiens]" . . . . . 97.50 274 98.72 100.00 2.60e-45 . . . . 15074 1 15 no GB AAM21459 . "parkin isoform [Homo sapiens]" . . . . . 97.50 203 98.72 100.00 3.34e-46 . . . . 15074 1 16 no GB AAM21461 . "parkin isoform [Homo sapiens]" . . . . . 97.50 177 98.72 100.00 4.71e-46 . . . . 15074 1 17 no GB AAS88422 . "parkin [Homo sapiens]" . . . . . 62.50 50 98.00 98.00 2.67e-25 . . . . 15074 1 18 no GB ADB90270 . "parkin variant SV5DEL [Homo sapiens]" . . . . . 97.50 437 98.72 100.00 6.98e-45 . . . . 15074 1 19 no REF NP_001125521 . "E3 ubiquitin-protein ligase parkin [Pongo abelii]" . . . . . 97.50 316 97.44 100.00 3.96e-45 . . . . 15074 1 20 no REF NP_004553 . "E3 ubiquitin-protein ligase parkin isoform 1 [Homo sapiens]" . . . . . 97.50 465 98.72 100.00 1.21e-44 . . . . 15074 1 21 no REF NP_054642 . "E3 ubiquitin-protein ligase parkin isoform 2 [Homo sapiens]" . . . . . 97.50 437 98.72 100.00 6.98e-45 . . . . 15074 1 22 no REF NP_054643 . "E3 ubiquitin-protein ligase parkin isoform 3 [Homo sapiens]" . . . . . 97.50 316 98.72 100.00 1.29e-45 . . . . 15074 1 23 no REF XP_001099588 . "PREDICTED: e3 ubiquitin-protein ligase parkin-like isoform 1 [Macaca mulatta]" . . . . . 91.25 172 97.26 98.63 9.38e-42 . . . . 15074 1 24 no SP O60260 . "RecName: Full=E3 ubiquitin-protein ligase parkin; Short=Parkin; AltName: Full=Parkinson juvenile disease protein 2; Short=Parki" . . . . . 97.50 465 98.72 100.00 1.21e-44 . . . . 15074 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 15074 1 2 . HIS . 15074 1 3 . MET . 15074 1 4 . GLY . 15074 1 5 . GLU . 15074 1 6 . GLU . 15074 1 7 . GLN . 15074 1 8 . TYR . 15074 1 9 . ASN . 15074 1 10 . ARG . 15074 1 11 . TYR . 15074 1 12 . GLN . 15074 1 13 . GLN . 15074 1 14 . TYR . 15074 1 15 . GLY . 15074 1 16 . ALA . 15074 1 17 . GLU . 15074 1 18 . GLU . 15074 1 19 . CYS . 15074 1 20 . VAL . 15074 1 21 . LEU . 15074 1 22 . GLN . 15074 1 23 . MET . 15074 1 24 . GLY . 15074 1 25 . GLY . 15074 1 26 . VAL . 15074 1 27 . LEU . 15074 1 28 . CYS . 15074 1 29 . PRO . 15074 1 30 . ARG . 15074 1 31 . PRO . 15074 1 32 . GLY . 15074 1 33 . CYS . 15074 1 34 . GLY . 15074 1 35 . ALA . 15074 1 36 . GLY . 15074 1 37 . LEU . 15074 1 38 . LEU . 15074 1 39 . PRO . 15074 1 40 . GLU . 15074 1 41 . PRO . 15074 1 42 . ASP . 15074 1 43 . GLN . 15074 1 44 . ARG . 15074 1 45 . LYS . 15074 1 46 . VAL . 15074 1 47 . THR . 15074 1 48 . CYS . 15074 1 49 . GLU . 15074 1 50 . GLY . 15074 1 51 . GLY . 15074 1 52 . ASN . 15074 1 53 . GLY . 15074 1 54 . LEU . 15074 1 55 . GLY . 15074 1 56 . CYS . 15074 1 57 . GLY . 15074 1 58 . PHE . 15074 1 59 . ALA . 15074 1 60 . PHE . 15074 1 61 . CYS . 15074 1 62 . ARG . 15074 1 63 . GLU . 15074 1 64 . CYS . 15074 1 65 . LYS . 15074 1 66 . GLU . 15074 1 67 . ALA . 15074 1 68 . TYR . 15074 1 69 . HIS . 15074 1 70 . GLU . 15074 1 71 . GLY . 15074 1 72 . GLU . 15074 1 73 . CYS . 15074 1 74 . SER . 15074 1 75 . ALA . 15074 1 76 . VAL . 15074 1 77 . PHE . 15074 1 78 . GLU . 15074 1 79 . ALA . 15074 1 80 . SER . 15074 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 15074 1 . HIS 2 2 15074 1 . MET 3 3 15074 1 . GLY 4 4 15074 1 . GLU 5 5 15074 1 . GLU 6 6 15074 1 . GLN 7 7 15074 1 . TYR 8 8 15074 1 . ASN 9 9 15074 1 . ARG 10 10 15074 1 . TYR 11 11 15074 1 . GLN 12 12 15074 1 . GLN 13 13 15074 1 . TYR 14 14 15074 1 . GLY 15 15 15074 1 . ALA 16 16 15074 1 . GLU 17 17 15074 1 . GLU 18 18 15074 1 . CYS 19 19 15074 1 . VAL 20 20 15074 1 . LEU 21 21 15074 1 . GLN 22 22 15074 1 . MET 23 23 15074 1 . GLY 24 24 15074 1 . GLY 25 25 15074 1 . VAL 26 26 15074 1 . LEU 27 27 15074 1 . CYS 28 28 15074 1 . PRO 29 29 15074 1 . ARG 30 30 15074 1 . PRO 31 31 15074 1 . GLY 32 32 15074 1 . CYS 33 33 15074 1 . GLY 34 34 15074 1 . ALA 35 35 15074 1 . GLY 36 36 15074 1 . LEU 37 37 15074 1 . LEU 38 38 15074 1 . PRO 39 39 15074 1 . GLU 40 40 15074 1 . PRO 41 41 15074 1 . ASP 42 42 15074 1 . GLN 43 43 15074 1 . ARG 44 44 15074 1 . LYS 45 45 15074 1 . VAL 46 46 15074 1 . THR 47 47 15074 1 . CYS 48 48 15074 1 . GLU 49 49 15074 1 . GLY 50 50 15074 1 . GLY 51 51 15074 1 . ASN 52 52 15074 1 . GLY 53 53 15074 1 . LEU 54 54 15074 1 . GLY 55 55 15074 1 . CYS 56 56 15074 1 . GLY 57 57 15074 1 . PHE 58 58 15074 1 . ALA 59 59 15074 1 . PHE 60 60 15074 1 . CYS 61 61 15074 1 . ARG 62 62 15074 1 . GLU 63 63 15074 1 . CYS 64 64 15074 1 . LYS 65 65 15074 1 . GLU 66 66 15074 1 . ALA 67 67 15074 1 . TYR 68 68 15074 1 . HIS 69 69 15074 1 . GLU 70 70 15074 1 . GLY 71 71 15074 1 . GLU 72 72 15074 1 . CYS 73 73 15074 1 . SER 74 74 15074 1 . ALA 75 75 15074 1 . VAL 76 76 15074 1 . PHE 77 77 15074 1 . GLU 78 78 15074 1 . ALA 79 79 15074 1 . SER 80 80 15074 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 15074 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 15074 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15074 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $IBR_domain_of_human_Parkin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . PARK2 . . . . 15074 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 15074 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $IBR_domain_of_human_Parkin . 'recombinant technology' 'Escherichia coli' . . . . . 'BL21(DE3) STAR' . . . . . . . . . . . . . . . 'p11 (modified pET15b)' . . . 'the thrombin site of pET15b has been replaced with a TEV recognition site' . . 15074 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 15074 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Apr 7 15:06:23 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Zn/q+2 InChI InChI 1.02b 15074 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 15074 ZN [Zn++] SMILES CACTVS 3.341 15074 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 15074 ZN [Zn+2] SMILES ACDLabs 10.04 15074 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 15074 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15074 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 15074 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15074 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 15074 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15074 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 IBR '[U-100% 13C; U-100% 15N]' . . 1 $IBR_domain_of_human_Parkin . . 0.2 . . mM . . . . 15074 1 2 'sodium phosphate' none . . . . . . 25 . . mM . . . . 15074 1 3 'sodium chloride' none . . . . . . 100 . . mM . . . . 15074 1 4 DTT none . . . . . . 1 . . mM . . . . 15074 1 5 DSS none . . . . . . 0.033 . . mM . . . . 15074 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15074 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 IBR '[U-100% 13C; U-100% 15N]' . . 1 $IBR_domain_of_human_Parkin . . 0.2 . . mM . . . . 15074 2 2 'sodium phosphate' none . . . . . . 25 . . mM . . . . 15074 2 3 'sodium chloride' none . . . . . . 100 . . mM . . . . 15074 2 4 DTT none . . . . . . 1 . . mM . . . . 15074 2 5 DSS none . . . . . . 0.033 . . mM . . . . 15074 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15074 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 125 . mM 15074 1 pH 6.95 . pH 15074 1 pressure 1 . atm 15074 1 temperature 298 . K 15074 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15074 _Software.ID 1 _Software.Name CYANA _Software.Version 2.5.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'P Guntert, C Mumenthaler and K Wuthrich' . . 15074 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15074 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15074 _Software.ID 2 _Software.Name NMRView _Software.Version 5.0.4.sol7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'B Johnson, One Moon Scientific' . . 15074 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15074 2 'data analysis' 15074 2 'peak picking' 15074 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15074 _Software.ID 3 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' . . 15074 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15074 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15074 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15074 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 15074 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 15074 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15074 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15074 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15074 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15074 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15074 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15074 1 7 '3D HC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15074 1 8 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15074 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15074 1 10 '3D HBCBCHCDHD' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15074 1 11 '2D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15074 1 12 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15074 1 13 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15074 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15074 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 15074 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 15074 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 15074 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15074 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 15074 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 15074 1 3 '3D HNCO' 1 $sample_1 isotropic 15074 1 4 '3D HNCA' 1 $sample_1 isotropic 15074 1 5 '3D HNCACB' 1 $sample_1 isotropic 15074 1 6 '3D CBCA(CO)NH' 1 $sample_1 isotropic 15074 1 7 '3D HC(CO)NH' 1 $sample_1 isotropic 15074 1 8 '3D C(CO)NH' 1 $sample_1 isotropic 15074 1 9 '3D HCCH-TOCSY' 1 $sample_1 isotropic 15074 1 10 '3D HBCBCHCDHD' 1 $sample_1 isotropic 15074 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 10.276 . . 1 . . . . 1 GLY H . 15074 1 2 . 1 1 1 1 GLY HA2 H 1 4.219 . . 2 . . . . 1 GLY HA1 . 15074 1 3 . 1 1 1 1 GLY HA3 H 1 3.983 . . 2 . . . . 1 GLY HA2 . 15074 1 4 . 1 1 1 1 GLY CA C 13 45.298 . . 1 . . . . 1 GLY CA . 15074 1 5 . 1 1 1 1 GLY N N 15 119.556 . . 1 . . . . 1 GLY N . 15074 1 6 . 1 1 2 2 HIS H H 1 7.929 . . 1 . . . . 2 HIS HN . 15074 1 7 . 1 1 2 2 HIS HD2 H 1 7.054 . . 4 . . . . 2 HIS HD2 . 15074 1 8 . 1 1 2 2 HIS HE1 H 1 7.946 . . 4 . . . . 2 HIS HE1 . 15074 1 9 . 1 1 2 2 HIS CB C 13 31.017 . . 1 . . . . 2 HIS CB . 15074 1 10 . 1 1 2 2 HIS CD2 C 13 119.738 . . 1 . . . . 2 HIS CD2 . 15074 1 11 . 1 1 2 2 HIS CE1 C 13 137.988 . . 1 . . . . 2 HIS CE1 . 15074 1 12 . 1 1 2 2 HIS N N 15 118.946 . . 1 . . . . 2 HIS N . 15074 1 13 . 1 1 3 3 MET HA H 1 4.537 . . 1 . . . . 3 MET HA . 15074 1 14 . 1 1 3 3 MET HG2 H 1 2.632 . . 1 . . . . 3 MET HG1 . 15074 1 15 . 1 1 3 3 MET HG3 H 1 2.632 . . 1 . . . . 3 MET HG2 . 15074 1 16 . 1 1 3 3 MET C C 13 176.240 . . 1 . . . . 3 MET C . 15074 1 17 . 1 1 3 3 MET CA C 13 55.681 . . 1 . . . . 3 MET CA . 15074 1 18 . 1 1 3 3 MET CB C 13 33.063 . . 1 . . . . 3 MET CB . 15074 1 19 . 1 1 3 3 MET CG C 13 32.095 . . 1 . . . . 3 MET CG . 15074 1 20 . 1 1 4 4 GLY H H 1 8.155 . . 1 . . . . 4 GLY HN . 15074 1 21 . 1 1 4 4 GLY HA2 H 1 4.031 . . 1 . . . . 4 GLY HA1 . 15074 1 22 . 1 1 4 4 GLY HA3 H 1 4.031 . . 1 . . . . 4 GLY HA2 . 15074 1 23 . 1 1 4 4 GLY C C 13 174.348 . . 1 . . . . 4 GLY C . 15074 1 24 . 1 1 4 4 GLY CA C 13 45.418 . . 1 . . . . 4 GLY CA . 15074 1 25 . 1 1 4 4 GLY N N 15 108.673 . . 1 . . . . 4 GLY N . 15074 1 26 . 1 1 5 5 GLU H H 1 8.351 . . 1 . . . . 5 GLU HN . 15074 1 27 . 1 1 5 5 GLU HA H 1 4.275 . . 1 . . . . 5 GLU HA . 15074 1 28 . 1 1 5 5 GLU HB2 H 1 1.954 . . 1 . . . . 5 GLU HB1 . 15074 1 29 . 1 1 5 5 GLU HB3 H 1 1.954 . . 1 . . . . 5 GLU HB2 . 15074 1 30 . 1 1 5 5 GLU HG2 H 1 2.303 . . 1 . . . . 5 GLU HG1 . 15074 1 31 . 1 1 5 5 GLU HG3 H 1 2.303 . . 1 . . . . 5 GLU HG2 . 15074 1 32 . 1 1 5 5 GLU C C 13 177.037 . . 1 . . . . 5 GLU C . 15074 1 33 . 1 1 5 5 GLU CA C 13 57.098 . . 1 . . . . 5 GLU CA . 15074 1 34 . 1 1 5 5 GLU CB C 13 30.282 . . 1 . . . . 5 GLU CB . 15074 1 35 . 1 1 5 5 GLU CG C 13 36.361 . . 1 . . . . 5 GLU CG . 15074 1 36 . 1 1 5 5 GLU N N 15 120.605 . . 1 . . . . 5 GLU N . 15074 1 37 . 1 1 6 6 GLU H H 1 8.641 . . 1 . . . . 6 GLU HN . 15074 1 38 . 1 1 6 6 GLU HA H 1 4.248 . . 1 . . . . 6 GLU HA . 15074 1 39 . 1 1 6 6 GLU HB2 H 1 1.981 . . 1 . . . . 6 GLU HB1 . 15074 1 40 . 1 1 6 6 GLU HB3 H 1 1.981 . . 1 . . . . 6 GLU HB2 . 15074 1 41 . 1 1 6 6 GLU HG2 H 1 2.277 . . 1 . . . . 6 GLU HG1 . 15074 1 42 . 1 1 6 6 GLU HG3 H 1 2.277 . . 1 . . . . 6 GLU HG2 . 15074 1 43 . 1 1 6 6 GLU C C 13 176.799 . . 1 . . . . 6 GLU C . 15074 1 44 . 1 1 6 6 GLU CA C 13 57.344 . . 1 . . . . 6 GLU CA . 15074 1 45 . 1 1 6 6 GLU CB C 13 29.842 . . 1 . . . . 6 GLU CB . 15074 1 46 . 1 1 6 6 GLU CG C 13 36.256 . . 1 . . . . 6 GLU CG . 15074 1 47 . 1 1 6 6 GLU N N 15 121.425 . . 1 . . . . 6 GLU N . 15074 1 48 . 1 1 7 7 GLN H H 1 8.304 . . 1 . . . . 7 GLN HN . 15074 1 49 . 1 1 7 7 GLN HG2 H 1 2.223 . . 1 . . . . 7 GLN HG1 . 15074 1 50 . 1 1 7 7 GLN HG3 H 1 2.223 . . 1 . . . . 7 GLN HG2 . 15074 1 51 . 1 1 7 7 GLN HE21 H 1 7.471 . . 2 . . . . 7 GLN HE21 . 15074 1 52 . 1 1 7 7 GLN HE22 H 1 6.833 . . 2 . . . . 7 GLN HE22 . 15074 1 53 . 1 1 7 7 GLN C C 13 175.537 . . 1 . . . . 7 GLN C . 15074 1 54 . 1 1 7 7 GLN CA C 13 56.292 . . 1 . . . . 7 GLN CA . 15074 1 55 . 1 1 7 7 GLN CB C 13 29.164 . . 1 . . . . 7 GLN CB . 15074 1 56 . 1 1 7 7 GLN CG C 13 33.767 . . 1 . . . . 7 GLN CG . 15074 1 57 . 1 1 7 7 GLN N N 15 120.185 . . 1 . . . . 7 GLN N . 15074 1 58 . 1 1 7 7 GLN NE2 N 15 112.332 . . 1 . . . . 7 GLN NE2 . 15074 1 59 . 1 1 8 8 TYR H H 1 8.221 . . 1 . . . . 8 TYR HN . 15074 1 60 . 1 1 8 8 TYR HA H 1 4.606 . . 1 . . . . 8 TYR HA . 15074 1 61 . 1 1 8 8 TYR HB2 H 1 3.105 . . 2 . . . . 8 TYR HB1 . 15074 1 62 . 1 1 8 8 TYR HB3 H 1 2.920 . . 2 . . . . 8 TYR HB2 . 15074 1 63 . 1 1 8 8 TYR HD1 H 1 7.148 . . 1 . . . . 8 TYR HD1 . 15074 1 64 . 1 1 8 8 TYR HD2 H 1 7.148 . . 1 . . . . 8 TYR HD2 . 15074 1 65 . 1 1 8 8 TYR HE1 H 1 6.808 . . 1 . . . . 8 TYR HE1 . 15074 1 66 . 1 1 8 8 TYR HE2 H 1 6.808 . . 1 . . . . 8 TYR HE2 . 15074 1 67 . 1 1 8 8 TYR C C 13 175.728 . . 1 . . . . 8 TYR C . 15074 1 68 . 1 1 8 8 TYR CA C 13 58.138 . . 1 . . . . 8 TYR CA . 15074 1 69 . 1 1 8 8 TYR CB C 13 38.766 . . 1 . . . . 8 TYR CB . 15074 1 70 . 1 1 8 8 TYR N N 15 120.918 . . 1 . . . . 8 TYR N . 15074 1 71 . 1 1 9 9 ASN H H 1 8.288 . . 1 . . . . 9 ASN HN . 15074 1 72 . 1 1 9 9 ASN HA H 1 4.654 . . 1 . . . . 9 ASN HA . 15074 1 73 . 1 1 9 9 ASN HB2 H 1 2.782 . . 2 . . . . 9 ASN HB1 . 15074 1 74 . 1 1 9 9 ASN HB3 H 1 2.763 . . 2 . . . . 9 ASN HB2 . 15074 1 75 . 1 1 9 9 ASN HD21 H 1 7.587 . . 2 . . . . 9 ASN HD21 . 15074 1 76 . 1 1 9 9 ASN HD22 H 1 6.931 . . 2 . . . . 9 ASN HD22 . 15074 1 77 . 1 1 9 9 ASN C C 13 175.439 . . 1 . . . . 9 ASN C . 15074 1 78 . 1 1 9 9 ASN CA C 13 53.435 . . 1 . . . . 9 ASN CA . 15074 1 79 . 1 1 9 9 ASN CB C 13 38.790 . . 1 . . . . 9 ASN CB . 15074 1 80 . 1 1 9 9 ASN N N 15 120.180 . . 1 . . . . 9 ASN N . 15074 1 81 . 1 1 9 9 ASN ND2 N 15 112.465 . . 1 . . . . 9 ASN ND2 . 15074 1 82 . 1 1 10 10 ARG H H 1 8.128 . . 1 . . . . 10 ARG HN . 15074 1 83 . 1 1 10 10 ARG HA H 1 4.171 . . 1 . . . . 10 ARG HA . 15074 1 84 . 1 1 10 10 ARG HB2 H 1 1.706 . . 1 . . . . 10 ARG HB1 . 15074 1 85 . 1 1 10 10 ARG HB3 H 1 1.706 . . 1 . . . . 10 ARG HB2 . 15074 1 86 . 1 1 10 10 ARG HG2 H 1 1.442 . . 1 . . . . 10 ARG HG1 . 15074 1 87 . 1 1 10 10 ARG HG3 H 1 1.442 . . 1 . . . . 10 ARG HG2 . 15074 1 88 . 1 1 10 10 ARG HD2 H 1 3.135 . . 1 . . . . 10 ARG HD1 . 15074 1 89 . 1 1 10 10 ARG HD3 H 1 3.135 . . 1 . . . . 10 ARG HD2 . 15074 1 90 . 1 1 10 10 ARG C C 13 176.244 . . 1 . . . . 10 ARG C . 15074 1 91 . 1 1 10 10 ARG CA C 13 57.023 . . 1 . . . . 10 ARG CA . 15074 1 92 . 1 1 10 10 ARG CB C 13 30.535 . . 1 . . . . 10 ARG CB . 15074 1 93 . 1 1 10 10 ARG CG C 13 26.992 . . 1 . . . . 10 ARG CG . 15074 1 94 . 1 1 10 10 ARG CD C 13 43.525 . . 1 . . . . 10 ARG CD . 15074 1 95 . 1 1 10 10 ARG N N 15 121.014 . . 1 . . . . 10 ARG N . 15074 1 96 . 1 1 11 11 TYR H H 1 8.108 . . 1 . . . . 11 TYR HN . 15074 1 97 . 1 1 11 11 TYR HA H 1 4.543 . . 1 . . . . 11 TYR HA . 15074 1 98 . 1 1 11 11 TYR HB2 H 1 3.102 . . 2 . . . . 11 TYR HB1 . 15074 1 99 . 1 1 11 11 TYR HB3 H 1 2.966 . . 2 . . . . 11 TYR HB2 . 15074 1 100 . 1 1 11 11 TYR HD1 H 1 7.081 . . 1 . . . . 11 TYR HD1 . 15074 1 101 . 1 1 11 11 TYR HD2 H 1 7.081 . . 1 . . . . 11 TYR HD2 . 15074 1 102 . 1 1 11 11 TYR HE1 H 1 6.808 . . 1 . . . . 11 TYR HE1 . 15074 1 103 . 1 1 11 11 TYR HE2 H 1 6.808 . . 1 . . . . 11 TYR HE2 . 15074 1 104 . 1 1 11 11 TYR C C 13 175.929 . . 1 . . . . 11 TYR C . 15074 1 105 . 1 1 11 11 TYR CA C 13 58.219 . . 1 . . . . 11 TYR CA . 15074 1 106 . 1 1 11 11 TYR CB C 13 38.365 . . 1 . . . . 11 TYR CB . 15074 1 107 . 1 1 11 11 TYR N N 15 119.776 . . 1 . . . . 11 TYR N . 15074 1 108 . 1 1 12 12 GLN H H 1 8.050 . . 1 . . . . 12 GLN HN . 15074 1 109 . 1 1 12 12 GLN HA H 1 4.269 . . 1 . . . . 12 GLN HA . 15074 1 110 . 1 1 12 12 GLN HB2 H 1 1.927 . . 1 . . . . 12 GLN HB1 . 15074 1 111 . 1 1 12 12 GLN HB3 H 1 1.927 . . 1 . . . . 12 GLN HB2 . 15074 1 112 . 1 1 12 12 GLN HG2 H 1 2.288 . . 1 . . . . 12 GLN HG1 . 15074 1 113 . 1 1 12 12 GLN HG3 H 1 2.288 . . 1 . . . . 12 GLN HG2 . 15074 1 114 . 1 1 12 12 GLN HE21 H 1 7.423 . . 2 . . . . 12 GLN HE21 . 15074 1 115 . 1 1 12 12 GLN HE22 H 1 6.828 . . 2 . . . . 12 GLN HE22 . 15074 1 116 . 1 1 12 12 GLN C C 13 175.917 . . 1 . . . . 12 GLN C . 15074 1 117 . 1 1 12 12 GLN CA C 13 56.240 . . 1 . . . . 12 GLN CA . 15074 1 118 . 1 1 12 12 GLN CB C 13 29.463 . . 1 . . . . 12 GLN CB . 15074 1 119 . 1 1 12 12 GLN CG C 13 33.711 . . 1 . . . . 12 GLN CG . 15074 1 120 . 1 1 12 12 GLN N N 15 120.992 . . 1 . . . . 12 GLN N . 15074 1 121 . 1 1 12 12 GLN NE2 N 15 112.057 . . 1 . . . . 12 GLN NE2 . 15074 1 122 . 1 1 13 13 GLN H H 1 8.065 . . 1 . . . . 13 GLN HN . 15074 1 123 . 1 1 13 13 GLN HA H 1 4.202 . . 1 . . . . 13 GLN HA . 15074 1 124 . 1 1 13 13 GLN HB2 H 1 1.953 . . 1 . . . . 13 GLN HB1 . 15074 1 125 . 1 1 13 13 GLN HB3 H 1 1.953 . . 1 . . . . 13 GLN HB2 . 15074 1 126 . 1 1 13 13 GLN HG2 H 1 2.238 . . 1 . . . . 13 GLN HG1 . 15074 1 127 . 1 1 13 13 GLN HG3 H 1 2.238 . . 1 . . . . 13 GLN HG2 . 15074 1 128 . 1 1 13 13 GLN HE21 H 1 7.419 . . 2 . . . . 13 GLN HE21 . 15074 1 129 . 1 1 13 13 GLN HE22 H 1 6.827 . . 2 . . . . 13 GLN HE22 . 15074 1 130 . 1 1 13 13 GLN C C 13 175.644 . . 1 . . . . 13 GLN C . 15074 1 131 . 1 1 13 13 GLN CA C 13 56.242 . . 1 . . . . 13 GLN CA . 15074 1 132 . 1 1 13 13 GLN CB C 13 29.394 . . 1 . . . . 13 GLN CB . 15074 1 133 . 1 1 13 13 GLN CG C 13 33.672 . . 1 . . . . 13 GLN CG . 15074 1 134 . 1 1 13 13 GLN N N 15 120.539 . . 1 . . . . 13 GLN N . 15074 1 135 . 1 1 13 13 GLN NE2 N 15 112.102 . . 1 . . . . 13 GLN NE2 . 15074 1 136 . 1 1 14 14 TYR H H 1 8.212 . . 1 . . . . 14 TYR HN . 15074 1 137 . 1 1 14 14 TYR HA H 1 4.572 . . 1 . . . . 14 TYR HA . 15074 1 138 . 1 1 14 14 TYR HB2 H 1 3.101 . . 2 . . . . 14 TYR HB1 . 15074 1 139 . 1 1 14 14 TYR HB3 H 1 2.942 . . 2 . . . . 14 TYR HB2 . 15074 1 140 . 1 1 14 14 TYR HD1 H 1 7.101 . . 1 . . . . 14 TYR HD1 . 15074 1 141 . 1 1 14 14 TYR HD2 H 1 7.101 . . 1 . . . . 14 TYR HD2 . 15074 1 142 . 1 1 14 14 TYR HE1 H 1 6.789 . . 1 . . . . 14 TYR HE1 . 15074 1 143 . 1 1 14 14 TYR HE2 H 1 6.789 . . 1 . . . . 14 TYR HE2 . 15074 1 144 . 1 1 14 14 TYR C C 13 176.382 . . 1 . . . . 14 TYR C . 15074 1 145 . 1 1 14 14 TYR CA C 13 57.958 . . 1 . . . . 14 TYR CA . 15074 1 146 . 1 1 14 14 TYR CB C 13 38.983 . . 1 . . . . 14 TYR CB . 15074 1 147 . 1 1 14 14 TYR CD1 C 13 133.111 . . 1 . . . . 14 TYR CD1 . 15074 1 148 . 1 1 14 14 TYR CD2 C 13 133.111 . . 1 . . . . 14 TYR CD2 . 15074 1 149 . 1 1 14 14 TYR CE1 C 13 118.072 . . 1 . . . . 14 TYR CE1 . 15074 1 150 . 1 1 14 14 TYR CE2 C 13 118.072 . . 1 . . . . 14 TYR CE2 . 15074 1 151 . 1 1 14 14 TYR N N 15 120.582 . . 1 . . . . 14 TYR N . 15074 1 152 . 1 1 15 15 GLY H H 1 8.405 . . 1 . . . . 15 GLY HN . 15074 1 153 . 1 1 15 15 GLY HA2 H 1 3.933 . . 1 . . . . 15 GLY HA1 . 15074 1 154 . 1 1 15 15 GLY HA3 H 1 3.933 . . 1 . . . . 15 GLY HA2 . 15074 1 155 . 1 1 15 15 GLY C C 13 173.776 . . 1 . . . . 15 GLY C . 15074 1 156 . 1 1 15 15 GLY CA C 13 45.407 . . 1 . . . . 15 GLY CA . 15074 1 157 . 1 1 15 15 GLY N N 15 110.724 . . 1 . . . . 15 GLY N . 15074 1 158 . 1 1 16 16 ALA H H 1 8.160 . . 1 . . . . 16 ALA HN . 15074 1 159 . 1 1 16 16 ALA HA H 1 4.302 . . 1 . . . . 16 ALA HA . 15074 1 160 . 1 1 16 16 ALA HB1 H 1 1.426 . . 1 . . . . 16 ALA HB . 15074 1 161 . 1 1 16 16 ALA HB2 H 1 1.426 . . 1 . . . . 16 ALA HB . 15074 1 162 . 1 1 16 16 ALA HB3 H 1 1.426 . . 1 . . . . 16 ALA HB . 15074 1 163 . 1 1 16 16 ALA C C 13 178.147 . . 1 . . . . 16 ALA C . 15074 1 164 . 1 1 16 16 ALA CA C 13 53.034 . . 1 . . . . 16 ALA CA . 15074 1 165 . 1 1 16 16 ALA CB C 13 19.392 . . 1 . . . . 16 ALA CB . 15074 1 166 . 1 1 16 16 ALA N N 15 123.489 . . 1 . . . . 16 ALA N . 15074 1 167 . 1 1 17 17 GLU H H 1 8.612 . . 1 . . . . 17 GLU HN . 15074 1 168 . 1 1 17 17 GLU HA H 1 4.169 . . 1 . . . . 17 GLU HA . 15074 1 169 . 1 1 17 17 GLU HB2 H 1 2.020 . . 1 . . . . 17 GLU HB1 . 15074 1 170 . 1 1 17 17 GLU HB3 H 1 2.020 . . 1 . . . . 17 GLU HB2 . 15074 1 171 . 1 1 17 17 GLU HG2 H 1 2.322 . . 1 . . . . 17 GLU HG1 . 15074 1 172 . 1 1 17 17 GLU HG3 H 1 2.322 . . 1 . . . . 17 GLU HG2 . 15074 1 173 . 1 1 17 17 GLU C C 13 177.000 . . 1 . . . . 17 GLU C . 15074 1 174 . 1 1 17 17 GLU CA C 13 57.837 . . 1 . . . . 17 GLU CA . 15074 1 175 . 1 1 17 17 GLU CB C 13 29.881 . . 1 . . . . 17 GLU CB . 15074 1 176 . 1 1 17 17 GLU CG C 13 36.552 . . 1 . . . . 17 GLU CG . 15074 1 177 . 1 1 17 17 GLU N N 15 119.373 . . 1 . . . . 17 GLU N . 15074 1 178 . 1 1 18 18 GLU H H 1 8.413 . . 1 . . . . 18 GLU HN . 15074 1 179 . 1 1 18 18 GLU HA H 1 4.210 . . 1 . . . . 18 GLU HA . 15074 1 180 . 1 1 18 18 GLU HB2 H 1 2.006 . . 1 . . . . 18 GLU HB1 . 15074 1 181 . 1 1 18 18 GLU HB3 H 1 2.006 . . 1 . . . . 18 GLU HB2 . 15074 1 182 . 1 1 18 18 GLU HG2 H 1 2.291 . . 1 . . . . 18 GLU HG1 . 15074 1 183 . 1 1 18 18 GLU HG3 H 1 2.291 . . 1 . . . . 18 GLU HG2 . 15074 1 184 . 1 1 18 18 GLU C C 13 177.015 . . 1 . . . . 18 GLU C . 15074 1 185 . 1 1 18 18 GLU CA C 13 57.641 . . 1 . . . . 18 GLU CA . 15074 1 186 . 1 1 18 18 GLU CB C 13 29.980 . . 1 . . . . 18 GLU CB . 15074 1 187 . 1 1 18 18 GLU CG C 13 36.223 . . 1 . . . . 18 GLU CG . 15074 1 188 . 1 1 18 18 GLU N N 15 120.184 . . 1 . . . . 18 GLU N . 15074 1 189 . 1 1 19 19 CYS H H 1 8.253 . . 1 . . . . 19 CYS HN . 15074 1 190 . 1 1 19 19 CYS HA H 1 4.381 . . 1 . . . . 19 CYS HA . 15074 1 191 . 1 1 19 19 CYS HB2 H 1 2.942 . . 1 . . . . 19 CYS HB1 . 15074 1 192 . 1 1 19 19 CYS HB3 H 1 2.942 . . 1 . . . . 19 CYS HB2 . 15074 1 193 . 1 1 19 19 CYS C C 13 175.552 . . 1 . . . . 19 CYS C . 15074 1 194 . 1 1 19 19 CYS CA C 13 59.819 . . 1 . . . . 19 CYS CA . 15074 1 195 . 1 1 19 19 CYS CB C 13 27.554 . . 1 . . . . 19 CYS CB . 15074 1 196 . 1 1 19 19 CYS N N 15 119.775 . . 1 . . . . 19 CYS N . 15074 1 197 . 1 1 20 20 VAL H H 1 8.051 . . 1 . . . . 20 VAL HN . 15074 1 198 . 1 1 20 20 VAL HA H 1 3.939 . . 1 . . . . 20 VAL HA . 15074 1 199 . 1 1 20 20 VAL HB H 1 2.092 . . 1 . . . . 20 VAL HB . 15074 1 200 . 1 1 20 20 VAL HG11 H 1 0.930 . . 2 . . . . 20 VAL HG1 . 15074 1 201 . 1 1 20 20 VAL HG12 H 1 0.930 . . 2 . . . . 20 VAL HG1 . 15074 1 202 . 1 1 20 20 VAL HG13 H 1 0.930 . . 2 . . . . 20 VAL HG1 . 15074 1 203 . 1 1 20 20 VAL HG21 H 1 0.903 . . 2 . . . . 20 VAL HG2 . 15074 1 204 . 1 1 20 20 VAL HG22 H 1 0.903 . . 2 . . . . 20 VAL HG2 . 15074 1 205 . 1 1 20 20 VAL HG23 H 1 0.903 . . 2 . . . . 20 VAL HG2 . 15074 1 206 . 1 1 20 20 VAL C C 13 173.904 . . 1 . . . . 20 VAL C . 15074 1 207 . 1 1 20 20 VAL CA C 13 64.113 . . 1 . . . . 20 VAL CA . 15074 1 208 . 1 1 20 20 VAL CB C 13 32.316 . . 1 . . . . 20 VAL CB . 15074 1 209 . 1 1 20 20 VAL CG1 C 13 20.951 . . 2 . . . . 20 VAL CG1 . 15074 1 210 . 1 1 20 20 VAL CG2 C 13 21.084 . . 1 . . . . 20 VAL CG2 . 15074 1 211 . 1 1 20 20 VAL N N 15 121.008 . . 1 . . . . 20 VAL N . 15074 1 212 . 1 1 21 21 LEU H H 1 8.190 . . 1 . . . . 21 LEU HN . 15074 1 213 . 1 1 21 21 LEU HA H 1 4.648 . . 1 . . . . 21 LEU HA . 15074 1 214 . 1 1 21 21 LEU HB2 H 1 1.728 . . 2 . . . . 21 LEU HB1 . 15074 1 215 . 1 1 21 21 LEU HB3 H 1 1.563 . . 2 . . . . 21 LEU HB2 . 15074 1 216 . 1 1 21 21 LEU HD11 H 1 0.928 . . 2 . . . . 21 LEU HD1 . 15074 1 217 . 1 1 21 21 LEU HD12 H 1 0.928 . . 2 . . . . 21 LEU HD1 . 15074 1 218 . 1 1 21 21 LEU HD13 H 1 0.928 . . 2 . . . . 21 LEU HD1 . 15074 1 219 . 1 1 21 21 LEU HD21 H 1 0.864 . . 2 . . . . 21 LEU HD2 . 15074 1 220 . 1 1 21 21 LEU HD22 H 1 0.864 . . 2 . . . . 21 LEU HD2 . 15074 1 221 . 1 1 21 21 LEU HD23 H 1 0.864 . . 2 . . . . 21 LEU HD2 . 15074 1 222 . 1 1 21 21 LEU CA C 13 54.565 . . 1 . . . . 21 LEU CA . 15074 1 223 . 1 1 21 21 LEU CB C 13 41.542 . . 1 . . . . 21 LEU CB . 15074 1 224 . 1 1 21 21 LEU CD2 C 13 22.842 . . 1 . . . . 21 LEU CD2 . 15074 1 225 . 1 1 21 21 LEU N N 15 123.470 . . 1 . . . . 21 LEU N . 15074 1 226 . 1 1 22 22 GLN H H 1 8.322 . . 1 . . . . 22 GLN HN . 15074 1 227 . 1 1 22 22 GLN HA H 1 4.046 . . 1 . . . . 22 GLN HA . 15074 1 228 . 1 1 22 22 GLN HE21 H 1 7.528 . . 2 . . . . 22 GLN HE21 . 15074 1 229 . 1 1 22 22 GLN HE22 H 1 6.806 . . 2 . . . . 22 GLN HE22 . 15074 1 230 . 1 1 22 22 GLN C C 13 176.428 . . 1 . . . . 22 GLN C . 15074 1 231 . 1 1 22 22 GLN CA C 13 56.800 . . 1 . . . . 22 GLN CA . 15074 1 232 . 1 1 22 22 GLN CB C 13 29.116 . . 1 . . . . 22 GLN CB . 15074 1 233 . 1 1 22 22 GLN CG C 13 33.918 . . 1 . . . . 22 GLN CG . 15074 1 234 . 1 1 22 22 GLN N N 15 120.999 . . 1 . . . . 22 GLN N . 15074 1 235 . 1 1 22 22 GLN NE2 N 15 112.059 . . 1 . . . . 22 GLN NE2 . 15074 1 236 . 1 1 23 23 MET H H 1 7.958 . . 1 . . . . 23 MET HN . 15074 1 237 . 1 1 23 23 MET HA H 1 4.487 . . 1 . . . . 23 MET HA . 15074 1 238 . 1 1 23 23 MET HB2 H 1 2.221 . . 2 . . . . 23 MET HB1 . 15074 1 239 . 1 1 23 23 MET HB3 H 1 2.062 . . 2 . . . . 23 MET HB2 . 15074 1 240 . 1 1 23 23 MET HG2 H 1 2.602 . . 1 . . . . 23 MET HG1 . 15074 1 241 . 1 1 23 23 MET HG3 H 1 2.602 . . 1 . . . . 23 MET HG2 . 15074 1 242 . 1 1 23 23 MET HE1 H 1 2.098 . . 1 . . . . 23 MET HE . 15074 1 243 . 1 1 23 23 MET HE2 H 1 2.098 . . 1 . . . . 23 MET HE . 15074 1 244 . 1 1 23 23 MET HE3 H 1 2.098 . . 1 . . . . 23 MET HE . 15074 1 245 . 1 1 23 23 MET C C 13 176.558 . . 1 . . . . 23 MET C . 15074 1 246 . 1 1 23 23 MET CA C 13 55.842 . . 1 . . . . 23 MET CA . 15074 1 247 . 1 1 23 23 MET CB C 13 32.712 . . 1 . . . . 23 MET CB . 15074 1 248 . 1 1 23 23 MET CG C 13 32.065 . . 1 . . . . 23 MET CG . 15074 1 249 . 1 1 23 23 MET CE C 13 16.999 . . 1 . . . . 23 MET CE . 15074 1 250 . 1 1 23 23 MET N N 15 118.950 . . 1 . . . . 23 MET N . 15074 1 251 . 1 1 24 24 GLY H H 1 8.549 . . 1 . . . . 24 GLY HN . 15074 1 252 . 1 1 24 24 GLY HA2 H 1 4.163 . . 2 . . . . 24 GLY HA1 . 15074 1 253 . 1 1 24 24 GLY HA3 H 1 3.919 . . 2 . . . . 24 GLY HA2 . 15074 1 254 . 1 1 24 24 GLY C C 13 174.799 . . 1 . . . . 24 GLY C . 15074 1 255 . 1 1 24 24 GLY CA C 13 45.547 . . 1 . . . . 24 GLY CA . 15074 1 256 . 1 1 24 24 GLY N N 15 110.724 . . 1 . . . . 24 GLY N . 15074 1 257 . 1 1 25 25 GLY H H 1 8.216 . . 1 . . . . 25 GLY HN . 15074 1 258 . 1 1 25 25 GLY HA2 H 1 4.455 . . 2 . . . . 25 GLY HA1 . 15074 1 259 . 1 1 25 25 GLY HA3 H 1 3.921 . . 2 . . . . 25 GLY HA2 . 15074 1 260 . 1 1 25 25 GLY C C 13 172.658 . . 1 . . . . 25 GLY C . 15074 1 261 . 1 1 25 25 GLY CA C 13 45.087 . . 1 . . . . 25 GLY CA . 15074 1 262 . 1 1 25 25 GLY N N 15 107.443 . . 1 . . . . 25 GLY N . 15074 1 263 . 1 1 26 26 VAL H H 1 8.726 . . 1 . . . . 26 VAL HN . 15074 1 264 . 1 1 26 26 VAL HA H 1 4.533 . . 1 . . . . 26 VAL HA . 15074 1 265 . 1 1 26 26 VAL HB H 1 2.101 . . 1 . . . . 26 VAL HB . 15074 1 266 . 1 1 26 26 VAL HG11 H 1 1.060 . . 2 . . . . 26 VAL HG1 . 15074 1 267 . 1 1 26 26 VAL HG12 H 1 1.060 . . 2 . . . . 26 VAL HG1 . 15074 1 268 . 1 1 26 26 VAL HG13 H 1 1.060 . . 2 . . . . 26 VAL HG1 . 15074 1 269 . 1 1 26 26 VAL HG21 H 1 1.049 . . 2 . . . . 26 VAL HG2 . 15074 1 270 . 1 1 26 26 VAL HG22 H 1 1.049 . . 2 . . . . 26 VAL HG2 . 15074 1 271 . 1 1 26 26 VAL HG23 H 1 1.049 . . 2 . . . . 26 VAL HG2 . 15074 1 272 . 1 1 26 26 VAL C C 13 172.923 . . 1 . . . . 26 VAL C . 15074 1 273 . 1 1 26 26 VAL CA C 13 59.864 . . 1 . . . . 26 VAL CA . 15074 1 274 . 1 1 26 26 VAL CB C 13 35.551 . . 1 . . . . 26 VAL CB . 15074 1 275 . 1 1 26 26 VAL CG1 C 13 21.587 . . 2 . . . . 26 VAL CG1 . 15074 1 276 . 1 1 26 26 VAL CG2 C 13 21.165 . . 2 . . . . 26 VAL CG2 . 15074 1 277 . 1 1 26 26 VAL N N 15 116.467 . . 1 . . . . 26 VAL N . 15074 1 278 . 1 1 27 27 LEU H H 1 8.201 . . 1 . . . . 27 LEU HN . 15074 1 279 . 1 1 27 27 LEU HA H 1 5.057 . . 1 . . . . 27 LEU HA . 15074 1 280 . 1 1 27 27 LEU HB2 H 1 1.498 . . 2 . . . . 27 LEU HB1 . 15074 1 281 . 1 1 27 27 LEU HB3 H 1 1.260 . . 2 . . . . 27 LEU HB2 . 15074 1 282 . 1 1 27 27 LEU HG H 1 1.618 . . 1 . . . . 27 LEU HG . 15074 1 283 . 1 1 27 27 LEU HD11 H 1 0.848 . . 2 . . . . 27 LEU HD1 . 15074 1 284 . 1 1 27 27 LEU HD12 H 1 0.848 . . 2 . . . . 27 LEU HD1 . 15074 1 285 . 1 1 27 27 LEU HD13 H 1 0.848 . . 2 . . . . 27 LEU HD1 . 15074 1 286 . 1 1 27 27 LEU HD21 H 1 0.777 . . 2 . . . . 27 LEU HD2 . 15074 1 287 . 1 1 27 27 LEU HD22 H 1 0.777 . . 2 . . . . 27 LEU HD2 . 15074 1 288 . 1 1 27 27 LEU HD23 H 1 0.777 . . 2 . . . . 27 LEU HD2 . 15074 1 289 . 1 1 27 27 LEU C C 13 176.746 . . 1 . . . . 27 LEU C . 15074 1 290 . 1 1 27 27 LEU CA C 13 53.134 . . 1 . . . . 27 LEU CA . 15074 1 291 . 1 1 27 27 LEU CB C 13 42.926 . . 1 . . . . 27 LEU CB . 15074 1 292 . 1 1 27 27 LEU CD1 C 13 25.169 . . 1 . . . . 27 LEU CD1 . 15074 1 293 . 1 1 27 27 LEU CD2 C 13 23.418 . . 2 . . . . 27 LEU CD2 . 15074 1 294 . 1 1 27 27 LEU N N 15 124.428 . . 1 . . . . 27 LEU N . 15074 1 295 . 1 1 28 28 CYS H H 1 8.902 . . 1 . . . . 28 CYS HN . 15074 1 296 . 1 1 28 28 CYS HA H 1 4.158 . . 1 . . . . 28 CYS HA . 15074 1 297 . 1 1 28 28 CYS HB2 H 1 3.390 . . 2 . . . . 28 CYS HB1 . 15074 1 298 . 1 1 28 28 CYS HB3 H 1 2.949 . . 2 . . . . 28 CYS HB2 . 15074 1 299 . 1 1 28 28 CYS CA C 13 57.728 . . 1 . . . . 28 CYS CA . 15074 1 300 . 1 1 28 28 CYS CB C 13 32.175 . . 1 . . . . 28 CYS CB . 15074 1 301 . 1 1 28 28 CYS N N 15 127.173 . . 1 . . . . 28 CYS N . 15074 1 302 . 1 1 29 29 PRO HA H 1 4.410 . . 1 . . . . 29 PRO HA . 15074 1 303 . 1 1 29 29 PRO HB2 H 1 2.070 . . 2 . . . . 29 PRO HB1 . 15074 1 304 . 1 1 29 29 PRO HB3 H 1 2.004 . . 2 . . . . 29 PRO HB2 . 15074 1 305 . 1 1 29 29 PRO HG2 H 1 1.484 . . 2 . . . . 29 PRO HG1 . 15074 1 306 . 1 1 29 29 PRO HG3 H 1 1.492 . . 2 . . . . 29 PRO HG2 . 15074 1 307 . 1 1 29 29 PRO HD2 H 1 3.817 . . 2 . . . . 29 PRO HD1 . 15074 1 308 . 1 1 29 29 PRO HD3 H 1 3.631 . . 2 . . . . 29 PRO HD2 . 15074 1 309 . 1 1 29 29 PRO C C 13 177.459 . . 1 . . . . 29 PRO C . 15074 1 310 . 1 1 29 29 PRO CA C 13 62.872 . . 1 . . . . 29 PRO CA . 15074 1 311 . 1 1 29 29 PRO CB C 13 32.813 . . 1 . . . . 29 PRO CB . 15074 1 312 . 1 1 29 29 PRO CG C 13 27.052 . . 1 . . . . 29 PRO CG . 15074 1 313 . 1 1 29 29 PRO CD C 13 50.587 . . 1 . . . . 29 PRO CD . 15074 1 314 . 1 1 30 30 ARG H H 1 9.132 . . 1 . . . . 30 ARG HN . 15074 1 315 . 1 1 30 30 ARG HA H 1 4.087 . . 1 . . . . 30 ARG HA . 15074 1 316 . 1 1 30 30 ARG HB2 H 1 1.722 . . 1 . . . . 30 ARG HB1 . 15074 1 317 . 1 1 30 30 ARG HB3 H 1 1.722 . . 1 . . . . 30 ARG HB2 . 15074 1 318 . 1 1 30 30 ARG HG2 H 1 1.342 . . 2 . . . . 30 ARG HG1 . 15074 1 319 . 1 1 30 30 ARG HG3 H 1 1.221 . . 2 . . . . 30 ARG HG2 . 15074 1 320 . 1 1 30 30 ARG HD2 H 1 2.738 . . 2 . . . . 30 ARG HD1 . 15074 1 321 . 1 1 30 30 ARG HD3 H 1 2.442 . . 2 . . . . 30 ARG HD2 . 15074 1 322 . 1 1 30 30 ARG CA C 13 55.102 . . 1 . . . . 30 ARG CA . 15074 1 323 . 1 1 30 30 ARG CB C 13 29.469 . . 1 . . . . 30 ARG CB . 15074 1 324 . 1 1 30 30 ARG CG C 13 26.506 . . 1 . . . . 30 ARG CG . 15074 1 325 . 1 1 30 30 ARG CD C 13 42.850 . . 1 . . . . 30 ARG CD . 15074 1 326 . 1 1 30 30 ARG N N 15 127.589 . . 1 . . . . 30 ARG N . 15074 1 327 . 1 1 31 31 PRO HA H 1 4.242 . . 1 . . . . 31 PRO HA . 15074 1 328 . 1 1 31 31 PRO HB2 H 1 2.258 . . 2 . . . . 31 PRO HB1 . 15074 1 329 . 1 1 31 31 PRO HB3 H 1 1.843 . . 2 . . . . 31 PRO HB2 . 15074 1 330 . 1 1 31 31 PRO HG2 H 1 2.056 . . 2 . . . . 31 PRO HG1 . 15074 1 331 . 1 1 31 31 PRO HG3 H 1 1.969 . . 2 . . . . 31 PRO HG2 . 15074 1 332 . 1 1 31 31 PRO HD2 H 1 3.438 . . 2 . . . . 31 PRO HD1 . 15074 1 333 . 1 1 31 31 PRO HD3 H 1 3.991 . . 2 . . . . 31 PRO HD2 . 15074 1 334 . 1 1 31 31 PRO C C 13 177.828 . . 1 . . . . 31 PRO C . 15074 1 335 . 1 1 31 31 PRO CA C 13 64.202 . . 1 . . . . 31 PRO CA . 15074 1 336 . 1 1 31 31 PRO CB C 13 31.518 . . 1 . . . . 31 PRO CB . 15074 1 337 . 1 1 31 31 PRO CG C 13 27.689 . . 1 . . . . 31 PRO CG . 15074 1 338 . 1 1 31 31 PRO CD C 13 51.089 . . 1 . . . . 31 PRO CD . 15074 1 339 . 1 1 32 32 GLY H H 1 8.773 . . 1 . . . . 32 GLY HN . 15074 1 340 . 1 1 32 32 GLY HA2 H 1 4.065 . . 2 . . . . 32 GLY HA1 . 15074 1 341 . 1 1 32 32 GLY HA3 H 1 3.706 . . 2 . . . . 32 GLY HA2 . 15074 1 342 . 1 1 32 32 GLY C C 13 173.340 . . 1 . . . . 32 GLY C . 15074 1 343 . 1 1 32 32 GLY CA C 13 45.272 . . 1 . . . . 32 GLY CA . 15074 1 344 . 1 1 32 32 GLY N N 15 111.942 . . 1 . . . . 32 GLY N . 15074 1 345 . 1 1 33 33 CYS H H 1 7.749 . . 1 . . . . 33 CYS HN . 15074 1 346 . 1 1 33 33 CYS HA H 1 4.528 . . 1 . . . . 33 CYS HA . 15074 1 347 . 1 1 33 33 CYS HB2 H 1 3.046 . . 2 . . . . 33 CYS HB1 . 15074 1 348 . 1 1 33 33 CYS HB3 H 1 2.560 . . 2 . . . . 33 CYS HB2 . 15074 1 349 . 1 1 33 33 CYS CA C 13 60.515 . . 1 . . . . 33 CYS CA . 15074 1 350 . 1 1 33 33 CYS CB C 13 29.641 . . 1 . . . . 33 CYS CB . 15074 1 351 . 1 1 33 33 CYS N N 15 123.343 . . 1 . . . . 33 CYS N . 15074 1 352 . 1 1 34 34 GLY H H 1 8.351 . . 1 . . . . 34 GLY HN . 15074 1 353 . 1 1 34 34 GLY HA2 H 1 4.120 . . 2 . . . . 34 GLY HA1 . 15074 1 354 . 1 1 34 34 GLY HA3 H 1 3.911 . . 2 . . . . 34 GLY HA2 . 15074 1 355 . 1 1 34 34 GLY C C 13 173.849 . . 1 . . . . 34 GLY C . 15074 1 356 . 1 1 34 34 GLY CA C 13 46.225 . . 1 . . . . 34 GLY CA . 15074 1 357 . 1 1 34 34 GLY N N 15 106.570 . . 1 . . . . 34 GLY N . 15074 1 358 . 1 1 35 35 ALA H H 1 8.591 . . 1 . . . . 35 ALA HN . 15074 1 359 . 1 1 35 35 ALA HA H 1 4.091 . . 1 . . . . 35 ALA HA . 15074 1 360 . 1 1 35 35 ALA HB1 H 1 1.429 . . 1 . . . . 35 ALA HB . 15074 1 361 . 1 1 35 35 ALA HB2 H 1 1.429 . . 1 . . . . 35 ALA HB . 15074 1 362 . 1 1 35 35 ALA HB3 H 1 1.429 . . 1 . . . . 35 ALA HB . 15074 1 363 . 1 1 35 35 ALA C C 13 176.818 . . 1 . . . . 35 ALA C . 15074 1 364 . 1 1 35 35 ALA CA C 13 53.757 . . 1 . . . . 35 ALA CA . 15074 1 365 . 1 1 35 35 ALA CB C 13 20.271 . . 1 . . . . 35 ALA CB . 15074 1 366 . 1 1 35 35 ALA N N 15 125.109 . . 1 . . . . 35 ALA N . 15074 1 367 . 1 1 36 36 GLY H H 1 8.348 . . 1 . . . . 36 GLY HN . 15074 1 368 . 1 1 36 36 GLY HA2 H 1 4.412 . . 2 . . . . 36 GLY HA1 . 15074 1 369 . 1 1 36 36 GLY HA3 H 1 3.479 . . 2 . . . . 36 GLY HA2 . 15074 1 370 . 1 1 36 36 GLY C C 13 177.324 . . 1 . . . . 36 GLY C . 15074 1 371 . 1 1 36 36 GLY CA C 13 45.847 . . 1 . . . . 36 GLY CA . 15074 1 372 . 1 1 36 36 GLY N N 15 106.607 . . 1 . . . . 36 GLY N . 15074 1 373 . 1 1 37 37 LEU H H 1 8.190 . . 1 . . . . 37 LEU HN . 15074 1 374 . 1 1 37 37 LEU HA H 1 4.753 . . 1 . . . . 37 LEU HA . 15074 1 375 . 1 1 37 37 LEU HB2 H 1 1.426 . . 2 . . . . 37 LEU HB1 . 15074 1 376 . 1 1 37 37 LEU HB3 H 1 1.789 . . 2 . . . . 37 LEU HB2 . 15074 1 377 . 1 1 37 37 LEU HG H 1 1.806 . . 1 . . . . 37 LEU HG . 15074 1 378 . 1 1 37 37 LEU HD11 H 1 1.085 . . 2 . . . . 37 LEU HD1 . 15074 1 379 . 1 1 37 37 LEU HD12 H 1 1.085 . . 2 . . . . 37 LEU HD1 . 15074 1 380 . 1 1 37 37 LEU HD13 H 1 1.085 . . 2 . . . . 37 LEU HD1 . 15074 1 381 . 1 1 37 37 LEU HD21 H 1 1.141 . . 2 . . . . 37 LEU HD2 . 15074 1 382 . 1 1 37 37 LEU HD22 H 1 1.141 . . 2 . . . . 37 LEU HD2 . 15074 1 383 . 1 1 37 37 LEU HD23 H 1 1.141 . . 2 . . . . 37 LEU HD2 . 15074 1 384 . 1 1 37 37 LEU C C 13 177.064 . . 1 . . . . 37 LEU C . 15074 1 385 . 1 1 37 37 LEU CB C 13 44.730 . . 1 . . . . 37 LEU CB . 15074 1 386 . 1 1 37 37 LEU CG C 13 27.405 . . 1 . . . . 37 LEU CG . 15074 1 387 . 1 1 37 37 LEU CD1 C 13 25.826 . . 1 . . . . 37 LEU CD1 . 15074 1 388 . 1 1 37 37 LEU CD2 C 13 24.055 . . 1 . . . . 37 LEU CD2 . 15074 1 389 . 1 1 37 37 LEU N N 15 123.541 . . 1 . . . . 37 LEU N . 15074 1 390 . 1 1 38 38 LEU H H 1 8.210 . . 1 . . . . 38 LEU HN . 15074 1 391 . 1 1 38 38 LEU HA H 1 4.981 . . 1 . . . . 38 LEU HA . 15074 1 392 . 1 1 38 38 LEU HB2 H 1 1.705 . . 2 . . . . 38 LEU HB1 . 15074 1 393 . 1 1 38 38 LEU HB3 H 1 1.448 . . 2 . . . . 38 LEU HB2 . 15074 1 394 . 1 1 38 38 LEU HG H 1 1.555 . . 1 . . . . 38 LEU HG . 15074 1 395 . 1 1 38 38 LEU HD11 H 1 0.866 . . 2 . . . . 38 LEU HD1 . 15074 1 396 . 1 1 38 38 LEU HD12 H 1 0.866 . . 2 . . . . 38 LEU HD1 . 15074 1 397 . 1 1 38 38 LEU HD13 H 1 0.866 . . 2 . . . . 38 LEU HD1 . 15074 1 398 . 1 1 38 38 LEU HD21 H 1 0.866 . . 2 . . . . 38 LEU HD2 . 15074 1 399 . 1 1 38 38 LEU HD22 H 1 0.866 . . 2 . . . . 38 LEU HD2 . 15074 1 400 . 1 1 38 38 LEU HD23 H 1 0.866 . . 2 . . . . 38 LEU HD2 . 15074 1 401 . 1 1 38 38 LEU CA C 13 51.755 . . 1 . . . . 38 LEU CA . 15074 1 402 . 1 1 38 38 LEU CB C 13 42.309 . . 1 . . . . 38 LEU CB . 15074 1 403 . 1 1 38 38 LEU CD1 C 13 24.800 . . 1 . . . . 38 LEU CD1 . 15074 1 404 . 1 1 38 38 LEU CD2 C 13 24.800 . . 1 . . . . 38 LEU CD2 . 15074 1 405 . 1 1 38 38 LEU N N 15 124.280 . . 1 . . . . 38 LEU N . 15074 1 406 . 1 1 39 39 PRO HA H 1 4.600 . . 1 . . . . 39 PRO HA . 15074 1 407 . 1 1 39 39 PRO HB2 H 1 2.229 . . 2 . . . . 39 PRO HB1 . 15074 1 408 . 1 1 39 39 PRO HB3 H 1 2.041 . . 2 . . . . 39 PRO HB2 . 15074 1 409 . 1 1 39 39 PRO HG2 H 1 1.890 . . 2 . . . . 39 PRO HG1 . 15074 1 410 . 1 1 39 39 PRO HG3 H 1 1.738 . . 2 . . . . 39 PRO HG2 . 15074 1 411 . 1 1 39 39 PRO HD2 H 1 3.769 . . 2 . . . . 39 PRO HD1 . 15074 1 412 . 1 1 39 39 PRO HD3 H 1 3.565 . . 2 . . . . 39 PRO HD2 . 15074 1 413 . 1 1 39 39 PRO C C 13 176.647 . . 1 . . . . 39 PRO C . 15074 1 414 . 1 1 39 39 PRO CA C 13 62.130 . . 1 . . . . 39 PRO CA . 15074 1 415 . 1 1 39 39 PRO CB C 13 32.686 . . 1 . . . . 39 PRO CB . 15074 1 416 . 1 1 39 39 PRO CG C 13 27.353 . . 1 . . . . 39 PRO CG . 15074 1 417 . 1 1 39 39 PRO CD C 13 50.373 . . 1 . . . . 39 PRO CD . 15074 1 418 . 1 1 40 40 GLU H H 1 8.631 . . 1 . . . . 40 GLU HN . 15074 1 419 . 1 1 40 40 GLU HA H 1 4.485 . . 1 . . . . 40 GLU HA . 15074 1 420 . 1 1 40 40 GLU HB2 H 1 1.865 . . 1 . . . . 40 GLU HB1 . 15074 1 421 . 1 1 40 40 GLU HB3 H 1 1.865 . . 1 . . . . 40 GLU HB2 . 15074 1 422 . 1 1 40 40 GLU HG2 H 1 2.391 . . 1 . . . . 40 GLU HG1 . 15074 1 423 . 1 1 40 40 GLU HG3 H 1 2.391 . . 1 . . . . 40 GLU HG2 . 15074 1 424 . 1 1 40 40 GLU CA C 13 55.067 . . 1 . . . . 40 GLU CA . 15074 1 425 . 1 1 40 40 GLU CB C 13 29.310 . . 1 . . . . 40 GLU CB . 15074 1 426 . 1 1 40 40 GLU N N 15 122.240 . . 1 . . . . 40 GLU N . 15074 1 427 . 1 1 41 41 PRO HA H 1 3.869 . . 1 . . . . 41 PRO HA . 15074 1 428 . 1 1 41 41 PRO HB2 H 1 2.323 . . 2 . . . . 41 PRO HB1 . 15074 1 429 . 1 1 41 41 PRO HB3 H 1 1.897 . . 2 . . . . 41 PRO HB2 . 15074 1 430 . 1 1 41 41 PRO HG2 H 1 2.062 . . 1 . . . . 41 PRO HG1 . 15074 1 431 . 1 1 41 41 PRO HG3 H 1 2.062 . . 1 . . . . 41 PRO HG2 . 15074 1 432 . 1 1 41 41 PRO HD2 H 1 3.861 . . 2 . . . . 41 PRO HD1 . 15074 1 433 . 1 1 41 41 PRO HD3 H 1 3.773 . . 2 . . . . 41 PRO HD2 . 15074 1 434 . 1 1 41 41 PRO C C 13 176.908 . . 1 . . . . 41 PRO C . 15074 1 435 . 1 1 41 41 PRO CA C 13 64.772 . . 1 . . . . 41 PRO CA . 15074 1 436 . 1 1 41 41 PRO CB C 13 32.172 . . 1 . . . . 41 PRO CB . 15074 1 437 . 1 1 41 41 PRO CG C 13 27.606 . . 1 . . . . 41 PRO CG . 15074 1 438 . 1 1 41 41 PRO CD C 13 50.698 . . 1 . . . . 41 PRO CD . 15074 1 439 . 1 1 42 42 ASP H H 1 8.486 . . 1 . . . . 42 ASP HN . 15074 1 440 . 1 1 42 42 ASP HA H 1 4.456 . . 1 . . . . 42 ASP HA . 15074 1 441 . 1 1 42 42 ASP HB2 H 1 2.795 . . 2 . . . . 42 ASP HB1 . 15074 1 442 . 1 1 42 42 ASP HB3 H 1 2.736 . . 2 . . . . 42 ASP HB2 . 15074 1 443 . 1 1 42 42 ASP C C 13 175.265 . . 1 . . . . 42 ASP C . 15074 1 444 . 1 1 42 42 ASP CA C 13 54.480 . . 1 . . . . 42 ASP CA . 15074 1 445 . 1 1 42 42 ASP CB C 13 40.139 . . 1 . . . . 42 ASP CB . 15074 1 446 . 1 1 42 42 ASP N N 15 114.895 . . 1 . . . . 42 ASP N . 15074 1 447 . 1 1 43 43 GLN H H 1 7.280 . . 1 . . . . 43 GLN HN . 15074 1 448 . 1 1 43 43 GLN HA H 1 4.420 . . 1 . . . . 43 GLN HA . 15074 1 449 . 1 1 43 43 GLN HB2 H 1 2.106 . . 2 . . . . 43 GLN HB1 . 15074 1 450 . 1 1 43 43 GLN HB3 H 1 1.887 . . 2 . . . . 43 GLN HB2 . 15074 1 451 . 1 1 43 43 GLN HG2 H 1 2.312 . . 1 . . . . 43 GLN HG1 . 15074 1 452 . 1 1 43 43 GLN HG3 H 1 2.312 . . 1 . . . . 43 GLN HG2 . 15074 1 453 . 1 1 43 43 GLN HE21 H 1 7.626 . . 2 . . . . 43 GLN HE21 . 15074 1 454 . 1 1 43 43 GLN HE22 H 1 6.862 . . 2 . . . . 43 GLN HE22 . 15074 1 455 . 1 1 43 43 GLN CA C 13 54.877 . . 1 . . . . 43 GLN CA . 15074 1 456 . 1 1 43 43 GLN CB C 13 30.219 . . 1 . . . . 43 GLN CB . 15074 1 457 . 1 1 43 43 GLN CG C 13 33.257 . . 1 . . . . 43 GLN CG . 15074 1 458 . 1 1 43 43 GLN N N 15 118.523 . . 1 . . . . 43 GLN N . 15074 1 459 . 1 1 43 43 GLN NE2 N 15 112.691 . . 1 . . . . 43 GLN NE2 . 15074 1 460 . 1 1 44 44 ARG H H 1 8.207 . . 1 . . . . 44 ARG HN . 15074 1 461 . 1 1 44 44 ARG HA H 1 4.206 . . 1 . . . . 44 ARG HA . 15074 1 462 . 1 1 44 44 ARG HB2 H 1 2.054 . . 1 . . . . 44 ARG HB1 . 15074 1 463 . 1 1 44 44 ARG HB3 H 1 2.054 . . 1 . . . . 44 ARG HB2 . 15074 1 464 . 1 1 44 44 ARG HG2 H 1 1.751 . . 1 . . . . 44 ARG HG1 . 15074 1 465 . 1 1 44 44 ARG HG3 H 1 1.751 . . 1 . . . . 44 ARG HG2 . 15074 1 466 . 1 1 44 44 ARG HD2 H 1 3.232 . . 2 . . . . 44 ARG HD1 . 15074 1 467 . 1 1 44 44 ARG HD3 H 1 3.536 . . 2 . . . . 44 ARG HD2 . 15074 1 468 . 1 1 44 44 ARG C C 13 175.581 . . 1 . . . . 44 ARG C . 15074 1 469 . 1 1 44 44 ARG CA C 13 58.285 . . 1 . . . . 44 ARG CA . 15074 1 470 . 1 1 44 44 ARG CB C 13 32.175 . . 1 . . . . 44 ARG CB . 15074 1 471 . 1 1 44 44 ARG CG C 13 29.877 . . 1 . . . . 44 ARG CG . 15074 1 472 . 1 1 44 44 ARG CD C 13 43.504 . . 1 . . . . 44 ARG CD . 15074 1 473 . 1 1 44 44 ARG N N 15 120.127 . . 1 . . . . 44 ARG N . 15074 1 474 . 1 1 45 45 LYS H H 1 7.909 . . 1 . . . . 45 LYS HN . 15074 1 475 . 1 1 45 45 LYS HA H 1 3.985 . . 1 . . . . 45 LYS HA . 15074 1 476 . 1 1 45 45 LYS HB2 H 1 0.477 . . 2 . . . . 45 LYS HB1 . 15074 1 477 . 1 1 45 45 LYS HB3 H 1 1.351 . . 2 . . . . 45 LYS HB2 . 15074 1 478 . 1 1 45 45 LYS HG2 H 1 0.539 . . 2 . . . . 45 LYS HG1 . 15074 1 479 . 1 1 45 45 LYS HG3 H 1 -0.003 . . 2 . . . . 45 LYS HG2 . 15074 1 480 . 1 1 45 45 LYS HD2 H 1 0.943 . . 2 . . . . 45 LYS HD1 . 15074 1 481 . 1 1 45 45 LYS HD3 H 1 0.768 . . 2 . . . . 45 LYS HD2 . 15074 1 482 . 1 1 45 45 LYS HE2 H 1 2.225 . . 1 . . . . 45 LYS HE1 . 15074 1 483 . 1 1 45 45 LYS HE3 H 1 2.225 . . 1 . . . . 45 LYS HE2 . 15074 1 484 . 1 1 45 45 LYS C C 13 174.753 . . 1 . . . . 45 LYS C . 15074 1 485 . 1 1 45 45 LYS CA C 13 56.378 . . 1 . . . . 45 LYS CA . 15074 1 486 . 1 1 45 45 LYS CB C 13 32.190 . . 1 . . . . 45 LYS CB . 15074 1 487 . 1 1 45 45 LYS CG C 13 24.554 . . 1 . . . . 45 LYS CG . 15074 1 488 . 1 1 45 45 LYS CD C 13 29.203 . . 1 . . . . 45 LYS CD . 15074 1 489 . 1 1 45 45 LYS CE C 13 41.834 . . 1 . . . . 45 LYS CE . 15074 1 490 . 1 1 45 45 LYS N N 15 118.935 . . 1 . . . . 45 LYS N . 15074 1 491 . 1 1 46 46 VAL H H 1 8.574 . . 1 . . . . 46 VAL HN . 15074 1 492 . 1 1 46 46 VAL HA H 1 3.870 . . 1 . . . . 46 VAL HA . 15074 1 493 . 1 1 46 46 VAL HB H 1 0.164 . . 1 . . . . 46 VAL HB . 15074 1 494 . 1 1 46 46 VAL HG11 H 1 0.503 . . 2 . . . . 46 VAL HG1 . 15074 1 495 . 1 1 46 46 VAL HG12 H 1 0.503 . . 2 . . . . 46 VAL HG1 . 15074 1 496 . 1 1 46 46 VAL HG13 H 1 0.503 . . 2 . . . . 46 VAL HG1 . 15074 1 497 . 1 1 46 46 VAL HG21 H 1 0.501 . . 2 . . . . 46 VAL HG2 . 15074 1 498 . 1 1 46 46 VAL HG22 H 1 0.501 . . 2 . . . . 46 VAL HG2 . 15074 1 499 . 1 1 46 46 VAL HG23 H 1 0.501 . . 2 . . . . 46 VAL HG2 . 15074 1 500 . 1 1 46 46 VAL C C 13 173.589 . . 1 . . . . 46 VAL C . 15074 1 501 . 1 1 46 46 VAL CA C 13 60.777 . . 1 . . . . 46 VAL CA . 15074 1 502 . 1 1 46 46 VAL CB C 13 32.263 . . 1 . . . . 46 VAL CB . 15074 1 503 . 1 1 46 46 VAL CG1 C 13 23.559 . . 2 . . . . 46 VAL CG1 . 15074 1 504 . 1 1 46 46 VAL CG2 C 13 21.145 . . 1 . . . . 46 VAL CG2 . 15074 1 505 . 1 1 46 46 VAL N N 15 130.468 . . 1 . . . . 46 VAL N . 15074 1 506 . 1 1 47 47 THR H H 1 8.098 . . 1 . . . . 47 THR HN . 15074 1 507 . 1 1 47 47 THR HA H 1 4.864 . . 1 . . . . 47 THR HA . 15074 1 508 . 1 1 47 47 THR HB H 1 3.726 . . 1 . . . . 47 THR HB . 15074 1 509 . 1 1 47 47 THR HG21 H 1 0.880 . . 1 . . . . 47 THR HG2 . 15074 1 510 . 1 1 47 47 THR HG22 H 1 0.880 . . 1 . . . . 47 THR HG2 . 15074 1 511 . 1 1 47 47 THR HG23 H 1 0.880 . . 1 . . . . 47 THR HG2 . 15074 1 512 . 1 1 47 47 THR C C 13 173.666 . . 1 . . . . 47 THR C . 15074 1 513 . 1 1 47 47 THR CA C 13 61.070 . . 1 . . . . 47 THR CA . 15074 1 514 . 1 1 47 47 THR CB C 13 69.693 . . 1 . . . . 47 THR CB . 15074 1 515 . 1 1 47 47 THR CG2 C 13 21.483 . . 1 . . . . 47 THR CG2 . 15074 1 516 . 1 1 47 47 THR N N 15 120.392 . . 1 . . . . 47 THR N . 15074 1 517 . 1 1 48 48 CYS H H 1 8.928 . . 1 . . . . 48 CYS HN . 15074 1 518 . 1 1 48 48 CYS HA H 1 4.581 . . 1 . . . . 48 CYS HA . 15074 1 519 . 1 1 48 48 CYS HB2 H 1 3.499 . . 2 . . . . 48 CYS HB1 . 15074 1 520 . 1 1 48 48 CYS HB3 H 1 3.150 . . 2 . . . . 48 CYS HB2 . 15074 1 521 . 1 1 48 48 CYS C C 13 174.212 . . 1 . . . . 48 CYS C . 15074 1 522 . 1 1 48 48 CYS CA C 13 59.848 . . 1 . . . . 48 CYS CA . 15074 1 523 . 1 1 48 48 CYS CB C 13 29.425 . . 1 . . . . 48 CYS CB . 15074 1 524 . 1 1 48 48 CYS N N 15 130.472 . . 1 . . . . 48 CYS N . 15074 1 525 . 1 1 49 49 GLU H H 1 7.552 . . 1 . . . . 49 GLU HN . 15074 1 526 . 1 1 49 49 GLU HA H 1 4.647 . . 1 . . . . 49 GLU HA . 15074 1 527 . 1 1 49 49 GLU HB2 H 1 2.003 . . 2 . . . . 49 GLU HB1 . 15074 1 528 . 1 1 49 49 GLU HB3 H 1 1.968 . . 2 . . . . 49 GLU HB2 . 15074 1 529 . 1 1 49 49 GLU HG2 H 1 2.143 . . 1 . . . . 49 GLU HG1 . 15074 1 530 . 1 1 49 49 GLU HG3 H 1 2.143 . . 1 . . . . 49 GLU HG2 . 15074 1 531 . 1 1 49 49 GLU C C 13 175.297 . . 1 . . . . 49 GLU C . 15074 1 532 . 1 1 49 49 GLU CA C 13 55.852 . . 1 . . . . 49 GLU CA . 15074 1 533 . 1 1 49 49 GLU CB C 13 31.404 . . 1 . . . . 49 GLU CB . 15074 1 534 . 1 1 49 49 GLU CG C 13 35.186 . . 1 . . . . 49 GLU CG . 15074 1 535 . 1 1 49 49 GLU N N 15 128.705 . . 1 . . . . 49 GLU N . 15074 1 536 . 1 1 50 50 GLY H H 1 8.459 . . 1 . . . . 50 GLY HN . 15074 1 537 . 1 1 50 50 GLY HA2 H 1 4.128 . . 2 . . . . 50 GLY HA1 . 15074 1 538 . 1 1 50 50 GLY HA3 H 1 3.916 . . 2 . . . . 50 GLY HA2 . 15074 1 539 . 1 1 50 50 GLY C C 13 174.247 . . 1 . . . . 50 GLY C . 15074 1 540 . 1 1 50 50 GLY CA C 13 45.243 . . 1 . . . . 50 GLY CA . 15074 1 541 . 1 1 50 50 GLY N N 15 109.953 . . 1 . . . . 50 GLY N . 15074 1 542 . 1 1 51 51 GLY H H 1 8.548 . . 1 . . . . 51 GLY HN . 15074 1 543 . 1 1 51 51 GLY HA2 H 1 3.991 . . 1 . . . . 51 GLY HA1 . 15074 1 544 . 1 1 51 51 GLY HA3 H 1 3.991 . . 1 . . . . 51 GLY HA2 . 15074 1 545 . 1 1 51 51 GLY C C 13 174.381 . . 1 . . . . 51 GLY C . 15074 1 546 . 1 1 51 51 GLY CA C 13 45.714 . . 1 . . . . 51 GLY CA . 15074 1 547 . 1 1 51 51 GLY N N 15 109.074 . . 1 . . . . 51 GLY N . 15074 1 548 . 1 1 52 52 ASN H H 1 8.740 . . 1 . . . . 52 ASN HN . 15074 1 549 . 1 1 52 52 ASN HA H 1 4.566 . . 1 . . . . 52 ASN HA . 15074 1 550 . 1 1 52 52 ASN HB2 H 1 2.928 . . 2 . . . . 52 ASN HB1 . 15074 1 551 . 1 1 52 52 ASN HB3 H 1 2.849 . . 2 . . . . 52 ASN HB2 . 15074 1 552 . 1 1 52 52 ASN HD21 H 1 7.620 . . 2 . . . . 52 ASN HD21 . 15074 1 553 . 1 1 52 52 ASN HD22 H 1 6.945 . . 2 . . . . 52 ASN HD22 . 15074 1 554 . 1 1 52 52 ASN C C 13 175.686 . . 1 . . . . 52 ASN C . 15074 1 555 . 1 1 52 52 ASN CA C 13 53.618 . . 1 . . . . 52 ASN CA . 15074 1 556 . 1 1 52 52 ASN CB C 13 38.009 . . 1 . . . . 52 ASN CB . 15074 1 557 . 1 1 52 52 ASN N N 15 118.415 . . 1 . . . . 52 ASN N . 15074 1 558 . 1 1 52 52 ASN ND2 N 15 112.520 . . 1 . . . . 52 ASN ND2 . 15074 1 559 . 1 1 53 53 GLY H H 1 8.367 . . 1 . . . . 53 GLY HN . 15074 1 560 . 1 1 53 53 GLY HA2 H 1 4.101 . . 2 . . . . 53 GLY HA1 . 15074 1 561 . 1 1 53 53 GLY HA3 H 1 3.808 . . 2 . . . . 53 GLY HA2 . 15074 1 562 . 1 1 53 53 GLY C C 13 174.323 . . 1 . . . . 53 GLY C . 15074 1 563 . 1 1 53 53 GLY CA C 13 45.675 . . 1 . . . . 53 GLY CA . 15074 1 564 . 1 1 53 53 GLY N N 15 107.419 . . 1 . . . . 53 GLY N . 15074 1 565 . 1 1 54 54 LEU H H 1 7.703 . . 1 . . . . 54 LEU HN . 15074 1 566 . 1 1 54 54 LEU HA H 1 4.405 . . 1 . . . . 54 LEU HA . 15074 1 567 . 1 1 54 54 LEU HB2 H 1 1.671 . . 2 . . . . 54 LEU HB1 . 15074 1 568 . 1 1 54 54 LEU HB3 H 1 1.542 . . 2 . . . . 54 LEU HB2 . 15074 1 569 . 1 1 54 54 LEU HG H 1 1.612 . . 1 . . . . 54 LEU HG . 15074 1 570 . 1 1 54 54 LEU HD11 H 1 0.946 . . 2 . . . . 54 LEU HD1 . 15074 1 571 . 1 1 54 54 LEU HD12 H 1 0.946 . . 2 . . . . 54 LEU HD1 . 15074 1 572 . 1 1 54 54 LEU HD13 H 1 0.946 . . 2 . . . . 54 LEU HD1 . 15074 1 573 . 1 1 54 54 LEU HD21 H 1 0.868 . . 2 . . . . 54 LEU HD2 . 15074 1 574 . 1 1 54 54 LEU HD22 H 1 0.868 . . 2 . . . . 54 LEU HD2 . 15074 1 575 . 1 1 54 54 LEU HD23 H 1 0.868 . . 2 . . . . 54 LEU HD2 . 15074 1 576 . 1 1 54 54 LEU C C 13 177.359 . . 1 . . . . 54 LEU C . 15074 1 577 . 1 1 54 54 LEU CA C 13 55.162 . . 1 . . . . 54 LEU CA . 15074 1 578 . 1 1 54 54 LEU CB C 13 42.742 . . 1 . . . . 54 LEU CB . 15074 1 579 . 1 1 54 54 LEU CG C 13 27.017 . . 1 . . . . 54 LEU CG . 15074 1 580 . 1 1 54 54 LEU CD1 C 13 25.061 . . 2 . . . . 54 LEU CD1 . 15074 1 581 . 1 1 54 54 LEU CD2 C 13 23.482 . . 2 . . . . 54 LEU CD2 . 15074 1 582 . 1 1 54 54 LEU N N 15 121.020 . . 1 . . . . 54 LEU N . 15074 1 583 . 1 1 55 55 GLY H H 1 8.265 . . 1 . . . . 55 GLY HN . 15074 1 584 . 1 1 55 55 GLY HA2 H 1 4.112 . . 1 . . . . 55 GLY HA1 . 15074 1 585 . 1 1 55 55 GLY HA3 H 1 4.112 . . 1 . . . . 55 GLY HA2 . 15074 1 586 . 1 1 55 55 GLY C C 13 174.453 . . 1 . . . . 55 GLY C . 15074 1 587 . 1 1 55 55 GLY CA C 13 45.438 . . 1 . . . . 55 GLY CA . 15074 1 588 . 1 1 55 55 GLY N N 15 109.910 . . 1 . . . . 55 GLY N . 15074 1 589 . 1 1 56 56 CYS H H 1 10.071 . . 1 . . . . 56 CYS HN . 15074 1 590 . 1 1 56 56 CYS HA H 1 4.928 . . 1 . . . . 56 CYS HA . 15074 1 591 . 1 1 56 56 CYS HB2 H 1 3.182 . . 2 . . . . 56 CYS HB1 . 15074 1 592 . 1 1 56 56 CYS HB3 H 1 3.044 . . 2 . . . . 56 CYS HB2 . 15074 1 593 . 1 1 56 56 CYS C C 13 177.993 . . 1 . . . . 56 CYS C . 15074 1 594 . 1 1 56 56 CYS CA C 13 59.541 . . 1 . . . . 56 CYS CA . 15074 1 595 . 1 1 56 56 CYS CB C 13 32.099 . . 1 . . . . 56 CYS CB . 15074 1 596 . 1 1 56 56 CYS N N 15 124.504 . . 1 . . . . 56 CYS N . 15074 1 597 . 1 1 57 57 GLY H H 1 9.174 . . 1 . . . . 57 GLY HN . 15074 1 598 . 1 1 57 57 GLY HA2 H 1 4.313 . . 2 . . . . 57 GLY HA1 . 15074 1 599 . 1 1 57 57 GLY HA3 H 1 3.668 . . 2 . . . . 57 GLY HA2 . 15074 1 600 . 1 1 57 57 GLY C C 13 173.686 . . 1 . . . . 57 GLY C . 15074 1 601 . 1 1 57 57 GLY CA C 13 45.860 . . 1 . . . . 57 GLY CA . 15074 1 602 . 1 1 57 57 GLY N N 15 114.428 . . 1 . . . . 57 GLY N . 15074 1 603 . 1 1 58 58 PHE H H 1 9.036 . . 1 . . . . 58 PHE HN . 15074 1 604 . 1 1 58 58 PHE HA H 1 4.623 . . 1 . . . . 58 PHE HA . 15074 1 605 . 1 1 58 58 PHE HB2 H 1 3.516 . . 2 . . . . 58 PHE HB1 . 15074 1 606 . 1 1 58 58 PHE HB3 H 1 3.066 . . 2 . . . . 58 PHE HB2 . 15074 1 607 . 1 1 58 58 PHE HD1 H 1 7.311 . . 1 . . . . 58 PHE HD1 . 15074 1 608 . 1 1 58 58 PHE HD2 H 1 7.311 . . 1 . . . . 58 PHE HD2 . 15074 1 609 . 1 1 58 58 PHE HE1 H 1 7.286 . . 1 . . . . 58 PHE HE1 . 15074 1 610 . 1 1 58 58 PHE HE2 H 1 7.286 . . 1 . . . . 58 PHE HE2 . 15074 1 611 . 1 1 58 58 PHE C C 13 173.896 . . 1 . . . . 58 PHE C . 15074 1 612 . 1 1 58 58 PHE CA C 13 58.969 . . 1 . . . . 58 PHE CA . 15074 1 613 . 1 1 58 58 PHE CB C 13 41.132 . . 1 . . . . 58 PHE CB . 15074 1 614 . 1 1 58 58 PHE N N 15 125.130 . . 1 . . . . 58 PHE N . 15074 1 615 . 1 1 59 59 ALA H H 1 7.570 . . 1 . . . . 59 ALA HN . 15074 1 616 . 1 1 59 59 ALA HA H 1 5.486 . . 1 . . . . 59 ALA HA . 15074 1 617 . 1 1 59 59 ALA HB1 H 1 1.101 . . 1 . . . . 59 ALA HB . 15074 1 618 . 1 1 59 59 ALA HB2 H 1 1.101 . . 1 . . . . 59 ALA HB . 15074 1 619 . 1 1 59 59 ALA HB3 H 1 1.101 . . 1 . . . . 59 ALA HB . 15074 1 620 . 1 1 59 59 ALA C C 13 176.469 . . 1 . . . . 59 ALA C . 15074 1 621 . 1 1 59 59 ALA CA C 13 49.817 . . 1 . . . . 59 ALA CA . 15074 1 622 . 1 1 59 59 ALA CB C 13 19.826 . . 1 . . . . 59 ALA CB . 15074 1 623 . 1 1 59 59 ALA N N 15 128.638 . . 1 . . . . 59 ALA N . 15074 1 624 . 1 1 60 60 PHE H H 1 9.387 . . 1 . . . . 60 PHE HN . 15074 1 625 . 1 1 60 60 PHE HA H 1 5.204 . . 1 . . . . 60 PHE HA . 15074 1 626 . 1 1 60 60 PHE HB2 H 1 2.709 . . 2 . . . . 60 PHE HB1 . 15074 1 627 . 1 1 60 60 PHE HB3 H 1 2.425 . . 2 . . . . 60 PHE HB2 . 15074 1 628 . 1 1 60 60 PHE HD1 H 1 6.999 . . 1 . . . . 60 PHE HD1 . 15074 1 629 . 1 1 60 60 PHE HD2 H 1 6.999 . . 1 . . . . 60 PHE HD2 . 15074 1 630 . 1 1 60 60 PHE HE1 H 1 7.078 . . 1 . . . . 60 PHE HE1 . 15074 1 631 . 1 1 60 60 PHE HE2 H 1 7.078 . . 1 . . . . 60 PHE HE2 . 15074 1 632 . 1 1 60 60 PHE C C 13 172.955 . . 1 . . . . 60 PHE C . 15074 1 633 . 1 1 60 60 PHE CA C 13 54.353 . . 1 . . . . 60 PHE CA . 15074 1 634 . 1 1 60 60 PHE CB C 13 42.246 . . 1 . . . . 60 PHE CB . 15074 1 635 . 1 1 60 60 PHE CD1 C 13 133.606 . . 1 . . . . 60 PHE CD1 . 15074 1 636 . 1 1 60 60 PHE CD2 C 13 133.606 . . 1 . . . . 60 PHE CD2 . 15074 1 637 . 1 1 60 60 PHE N N 15 121.410 . . 1 . . . . 60 PHE N . 15074 1 638 . 1 1 61 61 CYS H H 1 8.772 . . 1 . . . . 61 CYS HN . 15074 1 639 . 1 1 61 61 CYS HA H 1 4.754 . . 1 . . . . 61 CYS HA . 15074 1 640 . 1 1 61 61 CYS HB2 H 1 3.695 . . 2 . . . . 61 CYS HB1 . 15074 1 641 . 1 1 61 61 CYS HB3 H 1 2.522 . . 2 . . . . 61 CYS HB2 . 15074 1 642 . 1 1 61 61 CYS C C 13 177.353 . . 1 . . . . 61 CYS C . 15074 1 643 . 1 1 61 61 CYS CA C 13 58.032 . . 1 . . . . 61 CYS CA . 15074 1 644 . 1 1 61 61 CYS CB C 13 32.242 . . 1 . . . . 61 CYS CB . 15074 1 645 . 1 1 61 61 CYS N N 15 120.610 . . 1 . . . . 61 CYS N . 15074 1 646 . 1 1 62 62 ARG H H 1 9.535 . . 1 . . . . 62 ARG HN . 15074 1 647 . 1 1 62 62 ARG HA H 1 4.027 . . 1 . . . . 62 ARG HA . 15074 1 648 . 1 1 62 62 ARG HB2 H 1 1.819 . . 2 . . . . 62 ARG HB1 . 15074 1 649 . 1 1 62 62 ARG HB3 H 1 1.786 . . 2 . . . . 62 ARG HB2 . 15074 1 650 . 1 1 62 62 ARG HG2 H 1 1.557 . . 1 . . . . 62 ARG HG1 . 15074 1 651 . 1 1 62 62 ARG HG3 H 1 1.557 . . 1 . . . . 62 ARG HG2 . 15074 1 652 . 1 1 62 62 ARG HD2 H 1 3.184 . . 2 . . . . 62 ARG HD1 . 15074 1 653 . 1 1 62 62 ARG HD3 H 1 3.239 . . 2 . . . . 62 ARG HD2 . 15074 1 654 . 1 1 62 62 ARG C C 13 175.657 . . 1 . . . . 62 ARG C . 15074 1 655 . 1 1 62 62 ARG CA C 13 59.330 . . 1 . . . . 62 ARG CA . 15074 1 656 . 1 1 62 62 ARG CB C 13 31.196 . . 1 . . . . 62 ARG CB . 15074 1 657 . 1 1 62 62 ARG CG C 13 26.907 . . 1 . . . . 62 ARG CG . 15074 1 658 . 1 1 62 62 ARG CD C 13 44.038 . . 1 . . . . 62 ARG CD . 15074 1 659 . 1 1 62 62 ARG N N 15 130.041 . . 1 . . . . 62 ARG N . 15074 1 660 . 1 1 63 63 GLU H H 1 8.721 . . 1 . . . . 63 GLU HN . 15074 1 661 . 1 1 63 63 GLU HA H 1 4.394 . . 1 . . . . 63 GLU HA . 15074 1 662 . 1 1 63 63 GLU HB2 H 1 2.328 . . 1 . . . . 63 GLU HB1 . 15074 1 663 . 1 1 63 63 GLU HB3 H 1 2.328 . . 1 . . . . 63 GLU HB2 . 15074 1 664 . 1 1 63 63 GLU HG2 H 1 2.315 . . 1 . . . . 63 GLU HG1 . 15074 1 665 . 1 1 63 63 GLU HG3 H 1 2.315 . . 1 . . . . 63 GLU HG2 . 15074 1 666 . 1 1 63 63 GLU C C 13 177.341 . . 1 . . . . 63 GLU C . 15074 1 667 . 1 1 63 63 GLU CA C 13 58.404 . . 1 . . . . 63 GLU CA . 15074 1 668 . 1 1 63 63 GLU CB C 13 30.501 . . 1 . . . . 63 GLU CB . 15074 1 669 . 1 1 63 63 GLU CG C 13 35.825 . . 1 . . . . 63 GLU CG . 15074 1 670 . 1 1 63 63 GLU N N 15 118.534 . . 1 . . . . 63 GLU N . 15074 1 671 . 1 1 64 64 CYS H H 1 8.050 . . 1 . . . . 64 CYS HN . 15074 1 672 . 1 1 64 64 CYS HA H 1 4.962 . . 1 . . . . 64 CYS HA . 15074 1 673 . 1 1 64 64 CYS HB2 H 1 3.415 . . 2 . . . . 64 CYS HB1 . 15074 1 674 . 1 1 64 64 CYS HB3 H 1 3.126 . . 2 . . . . 64 CYS HB2 . 15074 1 675 . 1 1 64 64 CYS C C 13 176.019 . . 1 . . . . 64 CYS C . 15074 1 676 . 1 1 64 64 CYS CA C 13 58.858 . . 1 . . . . 64 CYS CA . 15074 1 677 . 1 1 64 64 CYS CB C 13 32.103 . . 1 . . . . 64 CYS CB . 15074 1 678 . 1 1 64 64 CYS N N 15 116.495 . . 1 . . . . 64 CYS N . 15074 1 679 . 1 1 65 65 LYS H H 1 8.489 . . 1 . . . . 65 LYS HN . 15074 1 680 . 1 1 65 65 LYS HA H 1 4.191 . . 1 . . . . 65 LYS HA . 15074 1 681 . 1 1 65 65 LYS HB2 H 1 1.766 . . 2 . . . . 65 LYS HB1 . 15074 1 682 . 1 1 65 65 LYS HB3 H 1 1.630 . . 2 . . . . 65 LYS HB2 . 15074 1 683 . 1 1 65 65 LYS HG2 H 1 1.450 . . 2 . . . . 65 LYS HG1 . 15074 1 684 . 1 1 65 65 LYS HG3 H 1 1.428 . . 2 . . . . 65 LYS HG2 . 15074 1 685 . 1 1 65 65 LYS HE2 H 1 3.044 . . 1 . . . . 65 LYS HE1 . 15074 1 686 . 1 1 65 65 LYS HE3 H 1 3.044 . . 1 . . . . 65 LYS HE2 . 15074 1 687 . 1 1 65 65 LYS C C 13 174.742 . . 1 . . . . 65 LYS C . 15074 1 688 . 1 1 65 65 LYS CA C 13 58.883 . . 1 . . . . 65 LYS CA . 15074 1 689 . 1 1 65 65 LYS CB C 13 28.865 . . 1 . . . . 65 LYS CB . 15074 1 690 . 1 1 65 65 LYS CG C 13 25.673 . . 1 . . . . 65 LYS CG . 15074 1 691 . 1 1 65 65 LYS CD C 13 26.049 . . 1 . . . . 65 LYS CD . 15074 1 692 . 1 1 65 65 LYS CE C 13 42.739 . . 1 . . . . 65 LYS CE . 15074 1 693 . 1 1 65 65 LYS N N 15 117.320 . . 1 . . . . 65 LYS N . 15074 1 694 . 1 1 66 66 GLU H H 1 8.272 . . 1 . . . . 66 GLU HN . 15074 1 695 . 1 1 66 66 GLU HA H 1 4.721 . . 1 . . . . 66 GLU HA . 15074 1 696 . 1 1 66 66 GLU HB2 H 1 2.373 . . 1 . . . . 66 GLU HB1 . 15074 1 697 . 1 1 66 66 GLU HB3 H 1 2.373 . . 1 . . . . 66 GLU HB2 . 15074 1 698 . 1 1 66 66 GLU HG2 H 1 2.485 . . 1 . . . . 66 GLU HG1 . 15074 1 699 . 1 1 66 66 GLU HG3 H 1 2.485 . . 1 . . . . 66 GLU HG2 . 15074 1 700 . 1 1 66 66 GLU C C 13 175.422 . . 1 . . . . 66 GLU C . 15074 1 701 . 1 1 66 66 GLU CA C 13 55.285 . . 1 . . . . 66 GLU CA . 15074 1 702 . 1 1 66 66 GLU CB C 13 31.666 . . 1 . . . . 66 GLU CB . 15074 1 703 . 1 1 66 66 GLU CG C 13 36.542 . . 1 . . . . 66 GLU CG . 15074 1 704 . 1 1 66 66 GLU N N 15 117.719 . . 1 . . . . 66 GLU N . 15074 1 705 . 1 1 67 67 ALA H H 1 8.766 . . 1 . . . . 67 ALA HN . 15074 1 706 . 1 1 67 67 ALA HA H 1 4.177 . . 1 . . . . 67 ALA HA . 15074 1 707 . 1 1 67 67 ALA HB1 H 1 1.611 . . 1 . . . . 67 ALA HB . 15074 1 708 . 1 1 67 67 ALA HB2 H 1 1.611 . . 1 . . . . 67 ALA HB . 15074 1 709 . 1 1 67 67 ALA HB3 H 1 1.611 . . 1 . . . . 67 ALA HB . 15074 1 710 . 1 1 67 67 ALA C C 13 177.459 . . 1 . . . . 67 ALA C . 15074 1 711 . 1 1 67 67 ALA CA C 13 53.019 . . 1 . . . . 67 ALA CA . 15074 1 712 . 1 1 67 67 ALA CB C 13 18.548 . . 1 . . . . 67 ALA CB . 15074 1 713 . 1 1 67 67 ALA N N 15 120.597 . . 1 . . . . 67 ALA N . 15074 1 714 . 1 1 68 68 TYR H H 1 8.061 . . 1 . . . . 68 TYR HN . 15074 1 715 . 1 1 68 68 TYR HA H 1 4.531 . . 1 . . . . 68 TYR HA . 15074 1 716 . 1 1 68 68 TYR HB2 H 1 3.068 . . 2 . . . . 68 TYR HB1 . 15074 1 717 . 1 1 68 68 TYR HB3 H 1 2.954 . . 2 . . . . 68 TYR HB2 . 15074 1 718 . 1 1 68 68 TYR HD1 H 1 6.708 . . 1 . . . . 68 TYR HD1 . 15074 1 719 . 1 1 68 68 TYR HD2 H 1 6.708 . . 1 . . . . 68 TYR HD2 . 15074 1 720 . 1 1 68 68 TYR HE1 H 1 6.520 . . 1 . . . . 68 TYR HE1 . 15074 1 721 . 1 1 68 68 TYR HE2 H 1 6.520 . . 1 . . . . 68 TYR HE2 . 15074 1 722 . 1 1 68 68 TYR CA C 13 58.242 . . 1 . . . . 68 TYR CA . 15074 1 723 . 1 1 68 68 TYR CB C 13 38.531 . . 1 . . . . 68 TYR CB . 15074 1 724 . 1 1 68 68 TYR CD1 C 13 131.637 . . 1 . . . . 68 TYR CD1 . 15074 1 725 . 1 1 68 68 TYR CD2 C 13 131.637 . . 1 . . . . 68 TYR CD2 . 15074 1 726 . 1 1 68 68 TYR CE1 C 13 119.132 . . 1 . . . . 68 TYR CE1 . 15074 1 727 . 1 1 68 68 TYR CE2 C 13 119.132 . . 1 . . . . 68 TYR CE2 . 15074 1 728 . 1 1 68 68 TYR N N 15 120.592 . . 1 . . . . 68 TYR N . 15074 1 729 . 1 1 69 69 HIS HA H 1 4.643 . . 1 . . . . 69 HIS HA . 15074 1 730 . 1 1 69 69 HIS HB2 H 1 3.011 . . 2 . . . . 69 HIS HB1 . 15074 1 731 . 1 1 69 69 HIS HB3 H 1 3.122 . . 2 . . . . 69 HIS HB2 . 15074 1 732 . 1 1 69 69 HIS HD2 H 1 6.696 . . 4 . . . . 69 HIS HD2 . 15074 1 733 . 1 1 69 69 HIS HE1 H 1 7.768 . . 4 . . . . 69 HIS HE1 . 15074 1 734 . 1 1 69 69 HIS C C 13 173.158 . . 1 . . . . 69 HIS C . 15074 1 735 . 1 1 69 69 HIS CA C 13 51.310 . . 1 . . . . 69 HIS CA . 15074 1 736 . 1 1 69 69 HIS CB C 13 32.038 . . 1 . . . . 69 HIS CB . 15074 1 737 . 1 1 69 69 HIS CD2 C 13 126.993 . . 1 . . . . 69 HIS CD2 . 15074 1 738 . 1 1 69 69 HIS CE1 C 13 140.198 . . 1 . . . . 69 HIS CE1 . 15074 1 739 . 1 1 70 70 GLU H H 1 8.796 . . 1 . . . . 70 GLU HN . 15074 1 740 . 1 1 70 70 GLU HA H 1 4.238 . . 1 . . . . 70 GLU HA . 15074 1 741 . 1 1 70 70 GLU HB2 H 1 2.140 . . 2 . . . . 70 GLU HB1 . 15074 1 742 . 1 1 70 70 GLU HB3 H 1 1.837 . . 2 . . . . 70 GLU HB2 . 15074 1 743 . 1 1 70 70 GLU HG2 H 1 2.388 . . 2 . . . . 70 GLU HG1 . 15074 1 744 . 1 1 70 70 GLU HG3 H 1 2.266 . . 2 . . . . 70 GLU HG2 . 15074 1 745 . 1 1 70 70 GLU C C 13 178.838 . . 1 . . . . 70 GLU C . 15074 1 746 . 1 1 70 70 GLU CA C 13 55.450 . . 1 . . . . 70 GLU CA . 15074 1 747 . 1 1 70 70 GLU CB C 13 30.527 . . 1 . . . . 70 GLU CB . 15074 1 748 . 1 1 70 70 GLU CG C 13 35.829 . . 1 . . . . 70 GLU CG . 15074 1 749 . 1 1 70 70 GLU N N 15 120.194 . . 1 . . . . 70 GLU N . 15074 1 750 . 1 1 71 71 GLY H H 1 8.876 . . 1 . . . . 71 GLY HN . 15074 1 751 . 1 1 71 71 GLY HA2 H 1 4.082 . . 2 . . . . 71 GLY HA1 . 15074 1 752 . 1 1 71 71 GLY HA3 H 1 3.910 . . 2 . . . . 71 GLY HA2 . 15074 1 753 . 1 1 71 71 GLY C C 13 173.634 . . 1 . . . . 71 GLY C . 15074 1 754 . 1 1 71 71 GLY CA C 13 45.615 . . 1 . . . . 71 GLY CA . 15074 1 755 . 1 1 71 71 GLY N N 15 111.118 . . 1 . . . . 71 GLY N . 15074 1 756 . 1 1 72 72 GLU H H 1 8.391 . . 1 . . . . 72 GLU HN . 15074 1 757 . 1 1 72 72 GLU HA H 1 4.360 . . 1 . . . . 72 GLU HA . 15074 1 758 . 1 1 72 72 GLU HB2 H 1 2.114 . . 2 . . . . 72 GLU HB1 . 15074 1 759 . 1 1 72 72 GLU HB3 H 1 1.908 . . 2 . . . . 72 GLU HB2 . 15074 1 760 . 1 1 72 72 GLU HG2 H 1 2.376 . . 1 . . . . 72 GLU HG1 . 15074 1 761 . 1 1 72 72 GLU HG3 H 1 2.376 . . 1 . . . . 72 GLU HG2 . 15074 1 762 . 1 1 72 72 GLU C C 13 177.319 . . 1 . . . . 72 GLU C . 15074 1 763 . 1 1 72 72 GLU CA C 13 56.571 . . 1 . . . . 72 GLU CA . 15074 1 764 . 1 1 72 72 GLU CB C 13 30.411 . . 1 . . . . 72 GLU CB . 15074 1 765 . 1 1 72 72 GLU CG C 13 36.411 . . 1 . . . . 72 GLU CG . 15074 1 766 . 1 1 72 72 GLU N N 15 118.939 . . 1 . . . . 72 GLU N . 15074 1 767 . 1 1 73 73 CYS H H 1 8.574 . . 1 . . . . 73 CYS HN . 15074 1 768 . 1 1 73 73 CYS HA H 1 3.770 . . 1 . . . . 73 CYS HA . 15074 1 769 . 1 1 73 73 CYS HB2 H 1 2.909 . . 2 . . . . 73 CYS HB1 . 15074 1 770 . 1 1 73 73 CYS HB3 H 1 2.716 . . 2 . . . . 73 CYS HB2 . 15074 1 771 . 1 1 73 73 CYS C C 13 176.052 . . 1 . . . . 73 CYS C . 15074 1 772 . 1 1 73 73 CYS CA C 13 60.416 . . 1 . . . . 73 CYS CA . 15074 1 773 . 1 1 73 73 CYS CB C 13 30.793 . . 1 . . . . 73 CYS CB . 15074 1 774 . 1 1 73 73 CYS N N 15 123.479 . . 1 . . . . 73 CYS N . 15074 1 775 . 1 1 74 74 SER H H 1 8.541 . . 1 . . . . 74 SER HN . 15074 1 776 . 1 1 74 74 SER HA H 1 4.288 . . 1 . . . . 74 SER HA . 15074 1 777 . 1 1 74 74 SER HB2 H 1 3.784 . . 1 . . . . 74 SER HB1 . 15074 1 778 . 1 1 74 74 SER HB3 H 1 3.784 . . 1 . . . . 74 SER HB2 . 15074 1 779 . 1 1 74 74 SER C C 13 174.140 . . 1 . . . . 74 SER C . 15074 1 780 . 1 1 74 74 SER CA C 13 58.591 . . 1 . . . . 74 SER CA . 15074 1 781 . 1 1 74 74 SER CB C 13 63.626 . . 1 . . . . 74 SER CB . 15074 1 782 . 1 1 74 74 SER N N 15 117.297 . . 1 . . . . 74 SER N . 15074 1 783 . 1 1 75 75 ALA H H 1 8.092 . . 1 . . . . 75 ALA HN . 15074 1 784 . 1 1 75 75 ALA HA H 1 4.312 . . 1 . . . . 75 ALA HA . 15074 1 785 . 1 1 75 75 ALA HB1 H 1 1.331 . . 1 . . . . 75 ALA HB . 15074 1 786 . 1 1 75 75 ALA HB2 H 1 1.331 . . 1 . . . . 75 ALA HB . 15074 1 787 . 1 1 75 75 ALA HB3 H 1 1.331 . . 1 . . . . 75 ALA HB . 15074 1 788 . 1 1 75 75 ALA C C 13 177.173 . . 1 . . . . 75 ALA C . 15074 1 789 . 1 1 75 75 ALA CA C 13 52.403 . . 1 . . . . 75 ALA CA . 15074 1 790 . 1 1 75 75 ALA CB C 13 19.546 . . 1 . . . . 75 ALA CB . 15074 1 791 . 1 1 75 75 ALA N N 15 125.952 . . 1 . . . . 75 ALA N . 15074 1 792 . 1 1 76 76 VAL H H 1 7.934 . . 1 . . . . 76 VAL HN . 15074 1 793 . 1 1 76 76 VAL HA H 1 4.028 . . 1 . . . . 76 VAL HA . 15074 1 794 . 1 1 76 76 VAL HB H 1 1.954 . . 1 . . . . 76 VAL HB . 15074 1 795 . 1 1 76 76 VAL HG11 H 1 0.846 . . 2 . . . . 76 VAL HG1 . 15074 1 796 . 1 1 76 76 VAL HG12 H 1 0.846 . . 2 . . . . 76 VAL HG1 . 15074 1 797 . 1 1 76 76 VAL HG13 H 1 0.846 . . 2 . . . . 76 VAL HG1 . 15074 1 798 . 1 1 76 76 VAL HG21 H 1 0.836 . . 2 . . . . 76 VAL HG2 . 15074 1 799 . 1 1 76 76 VAL HG22 H 1 0.836 . . 2 . . . . 76 VAL HG2 . 15074 1 800 . 1 1 76 76 VAL HG23 H 1 0.836 . . 2 . . . . 76 VAL HG2 . 15074 1 801 . 1 1 76 76 VAL C C 13 175.784 . . 1 . . . . 76 VAL C . 15074 1 802 . 1 1 76 76 VAL CA C 13 62.265 . . 1 . . . . 76 VAL CA . 15074 1 803 . 1 1 76 76 VAL CB C 13 32.893 . . 1 . . . . 76 VAL CB . 15074 1 804 . 1 1 76 76 VAL CG1 C 13 20.463 . . 2 . . . . 76 VAL CG1 . 15074 1 805 . 1 1 76 76 VAL CG2 C 13 21.127 . . 2 . . . . 76 VAL CG2 . 15074 1 806 . 1 1 76 76 VAL N N 15 118.959 . . 1 . . . . 76 VAL N . 15074 1 807 . 1 1 77 77 PHE H H 1 8.283 . . 1 . . . . 77 PHE HN . 15074 1 808 . 1 1 77 77 PHE HA H 1 4.670 . . 1 . . . . 77 PHE HA . 15074 1 809 . 1 1 77 77 PHE HB2 H 1 3.120 . . 2 . . . . 77 PHE HB1 . 15074 1 810 . 1 1 77 77 PHE HB3 H 1 3.017 . . 2 . . . . 77 PHE HB2 . 15074 1 811 . 1 1 77 77 PHE HD1 H 1 7.252 . . 1 . . . . 77 PHE HD1 . 15074 1 812 . 1 1 77 77 PHE HD2 H 1 7.252 . . 1 . . . . 77 PHE HD2 . 15074 1 813 . 1 1 77 77 PHE C C 13 175.335 . . 1 . . . . 77 PHE C . 15074 1 814 . 1 1 77 77 PHE CA C 13 57.588 . . 1 . . . . 77 PHE CA . 15074 1 815 . 1 1 77 77 PHE CB C 13 39.899 . . 1 . . . . 77 PHE CB . 15074 1 816 . 1 1 77 77 PHE CD1 C 13 133.045 . . 1 . . . . 77 PHE CD1 . 15074 1 817 . 1 1 77 77 PHE CD2 C 13 133.045 . . 1 . . . . 77 PHE CD2 . 15074 1 818 . 1 1 77 77 PHE N N 15 124.298 . . 1 . . . . 77 PHE N . 15074 1 819 . 1 1 78 78 GLU H H 1 8.262 . . 1 . . . . 78 GLU HN . 15074 1 820 . 1 1 78 78 GLU HA H 1 4.251 . . 1 . . . . 78 GLU HA . 15074 1 821 . 1 1 78 78 GLU HB2 H 1 1.859 . . 1 . . . . 78 GLU HB1 . 15074 1 822 . 1 1 78 78 GLU HB3 H 1 1.859 . . 1 . . . . 78 GLU HB2 . 15074 1 823 . 1 1 78 78 GLU HG2 H 1 2.235 . . 1 . . . . 78 GLU HG1 . 15074 1 824 . 1 1 78 78 GLU HG3 H 1 2.235 . . 1 . . . . 78 GLU HG2 . 15074 1 825 . 1 1 78 78 GLU C C 13 175.451 . . 1 . . . . 78 GLU C . 15074 1 826 . 1 1 78 78 GLU CA C 13 56.179 . . 1 . . . . 78 GLU CA . 15074 1 827 . 1 1 78 78 GLU CB C 13 30.676 . . 1 . . . . 78 GLU CB . 15074 1 828 . 1 1 78 78 GLU CG C 13 36.121 . . 1 . . . . 78 GLU CG . 15074 1 829 . 1 1 78 78 GLU N N 15 123.482 . . 1 . . . . 78 GLU N . 15074 1 830 . 1 1 79 79 ALA H H 1 8.279 . . 1 . . . . 79 ALA HN . 15074 1 831 . 1 1 79 79 ALA HA H 1 4.341 . . 1 . . . . 79 ALA HA . 15074 1 832 . 1 1 79 79 ALA HB1 H 1 1.415 . . 1 . . . . 79 ALA HB . 15074 1 833 . 1 1 79 79 ALA HB2 H 1 1.415 . . 1 . . . . 79 ALA HB . 15074 1 834 . 1 1 79 79 ALA HB3 H 1 1.415 . . 1 . . . . 79 ALA HB . 15074 1 835 . 1 1 79 79 ALA C C 13 176.767 . . 1 . . . . 79 ALA C . 15074 1 836 . 1 1 79 79 ALA CA C 13 52.512 . . 1 . . . . 79 ALA CA . 15074 1 837 . 1 1 79 79 ALA CB C 13 19.493 . . 1 . . . . 79 ALA CB . 15074 1 838 . 1 1 79 79 ALA N N 15 126.363 . . 1 . . . . 79 ALA N . 15074 1 839 . 1 1 80 80 SER H H 1 7.960 . . 1 . . . . 80 SER HN . 15074 1 840 . 1 1 80 80 SER HA H 1 4.253 . . 1 . . . . 80 SER HA . 15074 1 841 . 1 1 80 80 SER HB2 H 1 3.838 . . 1 . . . . 80 SER HB1 . 15074 1 842 . 1 1 80 80 SER HB3 H 1 3.838 . . 1 . . . . 80 SER HB2 . 15074 1 843 . 1 1 80 80 SER CA C 13 59.938 . . 1 . . . . 80 SER CA . 15074 1 844 . 1 1 80 80 SER CB C 13 65.031 . . 1 . . . . 80 SER CB . 15074 1 845 . 1 1 80 80 SER N N 15 121.409 . . 1 . . . . 80 SER N . 15074 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 7 15074 1 1 8 15074 1 2 732 15074 1 2 733 15074 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 15074 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '2D NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #FORMAT xeasy2D #INAME 1 h #INAME 2 H #CYANAFORMAT hH 1 7.800 3.765 1 ? 0.000e+00 0.00e+00 e 0 6918 7306 0 2 7.800 2.930 1 ? 0.000e+00 0.00e+00 e 0 6918 7309 0 3 6.554 6.721 1 ? 0.000e+00 0.00e+00 e 0 6812 6816 0 4 6.554 4.005 1 ? 0.000e+00 0.00e+00 e 0 6812 4506 0 5 6.545 2.523 1 ? 0.000e+00 0.00e+00 e 0 6812 6108 0 6 6.546 2.281 1 ? 5.375e-01 0.00e+00 e 0 6812 7012 0 7 6.547 2.079 1 ? 0.000e+00 0.00e+00 e 0 6812 4409 0 8 6.554 0.516 1 ? 0.000e+00 0.00e+00 e 0 6812 4610 0 9 6.716 6.551 1 ? 0.000e+00 0.00e+00 e 0 6823 6812 0 10 6.729 4.004 1 ? 0.000e+00 0.00e+00 e 0 6816 4506 0 11 6.729 3.714 1 ? 0.000e+00 0.00e+00 e 0 6816 6109 0 12 6.728 3.567 1 ? 0.000e+00 0.00e+00 e 0 0 0 0 13 6.728 3.137 1 ? 0.000e+00 0.00e+00 e 0 6917 6908 0 14 6.730 3.018 1 ? 0.000e+00 0.00e+00 e 0 6917 6909 0 15 6.730 2.529 1 ? 0.000e+00 0.00e+00 e 0 6816 6108 0 16 6.730 2.397 1 ? 0.000e+00 0.00e+00 e 0 6823 7013 0 17 6.721 2.279 1 ? 2.246e-01 0.00e+00 e 0 6823 7012 0 18 6.719 0.531 1 ? 0.000e+00 0.00e+00 e 0 6816 4610 0 19 7.002 7.341 1 ? 0.000e+00 0.00e+00 e 0 6016 5816 0 20 7.012 7.286 1 ? 0.000e+00 0.00e+00 e 0 6016 5812 0 21 7.013 7.074 1 ? 0.000e+00 0.00e+00 e 0 6024 6012 0 22 7.011 5.205 1 ? 0.000e+00 0.00e+00 e 0 6016 6006 0 23 7.013 4.200 1 ? 0.000e+00 0.00e+00 e 0 6024 6506 0 24 7.015 4.044 1 ? 0.000e+00 0.00e+00 e 0 6024 6206 0 25 7.013 2.734 1 ? 0.000e+00 0.00e+00 e 0 6024 6009 0 26 7.018 2.444 1 ? 0.000e+00 0.00e+00 e 0 6016 6008 0 27 7.013 1.137 1 ? 0.000e+00 0.00e+00 e 0 6016 5907 0 28 7.015 1.056 1 ? 0.000e+00 0.00e+00 e 0 6024 2610 0 29 7.012 0.522 1 ? 9.425e-02 0.00e+00 e 0 6016 4609 0 30 7.071 7.009 1 ? 0.000e+00 0.00e+00 e 0 6012 6024 0 31 7.075 4.164 1 ? 6.786e-01 0.00e+00 e 0 6012 6506 0 32 7.079 4.044 1 ? 2.946e+00 0.00e+00 e 0 6012 6206 0 33 7.076 1.135 1 ? 0.000e+00 0.00e+00 e 0 6012 5907 0 34 7.070 1.055 1 ? 3.058e-01 0.00e+00 e 0 6012 2609 0 35 7.073 0.522 1 ? 4.774e+00 0.00e+00 e 0 6012 4609 0 36 7.291 7.002 1 ? 7.901e-01 0.00e+00 e 0 5816 6016 0 37 7.291 4.187 1 ? 4.700e+00 0.00e+00 e 0 5812 6706 0 38 7.290 2.735 1 ? 6.519e-01 0.00e+00 e 0 5812 6009 0 39 7.287 2.446 1 ? 1.835e+00 0.00e+00 e 0 5812 6008 0 40 7.293 1.631 1 ? 9.290e+00 0.00e+00 e 0 5812 6707 0 41 7.291 1.502 1 ? 1.487e-01 0.00e+00 e 0 5812 0 0 42 7.344 7.011 1 ? 2.678e+00 0.00e+00 e 0 5816 6016 0 43 7.341 4.642 1 ? 1.375e-01 0.00e+00 e 0 5824 5806 0 44 7.341 3.534 1 ? 3.354e+00 0.00e+00 e 0 5816 5809 0 45 7.341 3.074 1 ? 2.460e-01 0.00e+00 e 0 5824 5808 0 46 7.341 1.514 1 ? 9.150e-02 0.00e+00 e 0 5816 0 0 47 5.204 7.013 1 ? 2.178e+00 0.00e+00 e 0 6006 6016 0 48 5.208 4.187 1 ? 4.922e+00 0.00e+00 e 0 6006 6706 0 49 5.209 2.734 1 ? 5.537e+00 0.00e+00 e 0 6006 6009 0 50 5.208 2.433 1 ? 6.932e+00 0.00e+00 e 0 6006 6008 0 51 5.206 1.635 1 ? 1.313e+00 0.00e+00 e 0 6006 6707 0 52 5.497 4.883 1 ? 5.529e+00 0.00e+00 e 0 5906 4706 0 53 5.505 1.106 1 ? 1.081e+01 0.00e+00 e 0 5906 5907 0 54 5.498 0.903 1 ? 8.120e-01 0.00e+00 e 0 5906 4709 0 55 5.068 4.435 1 ? 1.803e+00 0.00e+00 e 0 2706 3607 0 56 5.213 7.317 1 ? 1.571e-01 0.00e+00 e 0 6006 5812 0 57 7.344 4.197 1 ? 1.378e+00 0.00e+00 e 0 5816 6706 0 58 7.266 3.135 1 ? 7.209e-01 0.00e+00 e 0 7724 7709 0 59 7.264 3.041 1 ? 9.508e-01 0.00e+00 e 0 7724 7708 0 60 7.281 3.522 1 ? 1.050e-02 0.00e+00 e 0 5812 5809 0 61 2.914 3.769 1 ? 3.193e+00 0.00e+00 e 0 7309 7306 0 62 2.711 3.777 1 ? 3.154e+00 0.00e+00 e 0 7308 7306 0 63 2.936 2.710 1 ? 1.678e+01 0.00e+00 e 0 7309 7308 0 64 2.711 7.008 1 ? 2.628e-01 0.00e+00 e 0 6009 6024 0 65 2.722 5.208 1 ? 4.853e+00 0.00e+00 e 0 6009 6006 0 66 2.445 5.207 1 ? 6.269e+00 0.00e+00 e 0 6008 6006 0 67 2.440 7.008 1 ? 2.728e-01 0.00e+00 e 0 6008 6016 0 68 2.916 7.798 1 ? 3.482e-01 0.00e+00 e 0 7309 6918 0 69 2.709 3.125 1 ? 2.962e+00 0.00e+00 e 0 7308 6408 0 70 3.759 2.934 1 ? 2.111e+00 0.00e+00 e 0 7306 7309 0 71 3.782 2.728 1 ? 1.145e+00 0.00e+00 e 0 7306 7308 0 72 3.142 4.975 1 ? 5.369e+00 0.00e+00 e 0 6408 6406 0 73 3.418 4.976 1 ? 4.138e+00 0.00e+00 e 0 6409 6406 0 74 3.441 3.140 1 ? 8.961e+00 0.00e+00 e 0 6409 6408 0 75 3.143 3.429 1 ? 1.832e+01 0.00e+00 e 0 6408 6409 0 76 4.977 3.140 1 ? 6.747e+00 0.00e+00 e 0 6406 6408 0 77 4.977 3.425 1 ? 7.178e+00 0.00e+00 e 0 6406 6409 0 78 3.061 2.572 1 ? 1.257e+01 0.00e+00 e 0 3309 3308 0 79 2.569 3.058 1 ? 2.444e+01 0.00e+00 e 0 3308 3309 0 80 2.578 4.531 1 ? 3.793e+00 0.00e+00 e 0 3308 3306 0 81 4.533 2.568 1 ? 5.903e+00 0.00e+00 e 0 3306 3308 0 82 3.510 3.159 1 ? 1.910e+01 0.00e+00 e 0 4809 4808 0 83 3.149 3.509 1 ? 3.111e+01 0.00e+00 e 0 4808 4809 0 84 3.067 4.543 1 ? 4.234e+00 0.00e+00 e 0 3309 3306 0 85 7.344 2.449 1 ? 1.068e+00 0.00e+00 e 0 5816 6008 0 86 6.724 1.105 1 ? 5.439e-01 0.00e+00 e 0 6816 5907 0 87 7.342 5.205 1 ? 5.733e-01 0.00e+00 e 0 5816 6006 0 88 7.290 5.209 1 ? 5.962e-01 0.00e+00 e 0 5812 6006 0 89 6.728 7.796 1 ? 0.000e+00 0.00e+00 e 0 6917 6918 0 90 6.552 1.344 1 ? 5.362e-01 0.00e+00 e 0 6812 4508 0 91 6.819 4.551 1 ? 3.307e-01 0.00e+00 e 0 1412 1406 0 92 6.818 2.960 1 ? 6.948e-01 0.00e+00 e 0 1412 1408 0 93 7.116 2.965 1 ? 1.356e+01 0.00e+00 e 0 1423 1408 0 94 7.118 3.119 1 ? 8.527e+00 0.00e+00 e 0 1416 1409 0 95 7.118 4.554 1 ? 2.864e-01 0.00e+00 e 0 1423 1406 0 96 7.101 4.547 1 ? 1.545e+00 0.00e+00 e 0 1116 1106 0 97 7.098 3.089 1 ? 3.732e+00 0.00e+00 e 0 1123 1109 0 98 7.098 2.966 1 ? 3.316e+00 0.00e+00 e 0 1116 1108 0 99 7.147 4.626 1 ? 1.825e+00 0.00e+00 e 0 816 806 0 100 7.147 3.120 1 ? 6.807e+00 0.00e+00 e 0 823 809 0 101 7.147 2.940 1 ? 9.432e+00 0.00e+00 e 0 823 808 0 102 7.143 6.826 1 ? 6.524e+00 0.00e+00 e 0 823 812 0 103 7.102 6.811 1 ? 3.860e+01 0.00e+00 e 0 1416 1412 0 104 6.828 7.140 1 ? 3.946e+01 0.00e+00 e 0 812 816 0 105 6.820 7.110 1 ? 4.042e+01 0.00e+00 e 0 1412 1416 0 106 6.810 7.114 1 ? 4.462e+01 0.00e+00 e 0 1112 1116 0 107 7.114 6.823 1 ? 3.240e+01 0.00e+00 e 0 1123 1112 0 108 5.083 1.508 1 ? 1.497e+00 0.00e+00 e 0 2706 2709 0 109 5.068 1.255 1 ? 1.826e+00 0.00e+00 e 0 2706 2708 0 110 5.083 0.793 1 ? 4.997e+00 0.00e+00 e 0 2706 2714 0 111 4.981 3.788 1 ? 1.623e+00 0.00e+00 e 0 3806 3916 0 112 4.988 3.580 1 ? 1.356e+00 0.00e+00 e 0 3806 3915 0 113 4.988 1.718 1 ? 1.179e+00 0.00e+00 e 0 3806 3809 0 114 4.989 1.454 1 ? 3.637e-01 0.00e+00 e 0 3806 3808 0 115 4.990 0.885 1 ? 2.567e+00 0.00e+00 e 0 3806 3813 0 116 4.941 3.197 1 ? 6.069e+00 0.00e+00 e 0 5606 5609 0 117 4.941 3.045 1 ? 5.653e+00 0.00e+00 e 0 5606 5608 0 118 1.134 0.526 1 ? 2.980e-02 0.00e+00 e 0 5907 4609 0 119 1.100 5.499 1 ? 7.645e+00 0.00e+00 e 0 5907 5906 0 120 1.109 4.894 1 ? 1.231e+00 0.00e+00 e 0 5907 4706 0 121 1.107 2.239 1 ? 4.140e+00 0.00e+00 e 0 5907 4522 0 122 1.130 7.068 1 ? 9.000e-02 0.00e+00 e 0 5907 6012 0 123 1.134 7.013 1 ? 4.650e-02 0.00e+00 e 0 5907 6016 0 124 7.017 0.198 1 ? 6.029e-01 0.00e+00 e 0 6016 4608 0 125 7.283 4.645 1 ? 0.000e+00 0.00e+00 e 0 5812 5806 0 126 5.072 3.480 1 ? 0.000e+00 0.00e+00 e 0 2706 3606 0 127 5.072 1.640 1 ? 0.000e+00 0.00e+00 e 0 2706 2712 0 128 7.006 5.510 1 ? 0.000e+00 0.00e+00 e 0 6016 5906 0 129 7.801 2.719 1 ? 0.000e+00 0.00e+00 e 0 6918 7308 0 130 7.799 4.361 1 ? 0.000e+00 0.00e+00 e 0 6918 7206 0 ; save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 15074 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 12 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 h #INAME 2 H #INAME 3 N #CYANAFORMAT hHN 1 4.938 10.063 124.709 1 ? 1.377e+00 0.00e+00 e 0 5606 5604 5603 0 2 4.113 10.063 124.709 1 ? 7.828e+00 0.00e+00 e 0 5506 5604 5603 0 3 3.487 10.067 124.709 1 ? 1.101e+00 0.00e+00 e 0 4809 5604 5603 0 4 3.180 10.061 124.709 1 ? 2.063e+00 0.00e+00 e 0 5609 5604 5603 0 5 3.025 10.063 124.709 1 ? 2.267e+00 0.00e+00 e 0 5608 5604 5603 0 6 8.264 10.063 124.709 1 ? 2.003e-01 0.00e+00 e 0 5504 5604 5603 0 7 4.275 8.281 126.355 1 ? 3.041e+00 0.00e+00 e 0 7806 7904 7903 0 8 1.859 8.259 123.475 1 ? 9.687e-01 0.00e+00 e 0 7808 7804 7803 0 9 4.644 8.260 123.475 1 ? 3.882e+00 0.00e+00 e 0 7706 7804 7803 0 10 4.251 8.258 123.475 1 ? 1.983e+00 0.00e+00 e 0 7806 7804 7803 0 11 7.912 8.283 124.298 1 ? 6.666e-01 0.00e+00 e 0 7604 7704 7703 0 12 4.035 8.283 124.298 1 ? 6.093e+00 0.00e+00 e 0 7606 7704 7703 0 13 3.111 8.282 124.298 1 ? 3.156e+00 0.00e+00 e 0 7709 7704 7703 0 14 3.023 8.283 124.298 1 ? 2.694e+00 0.00e+00 e 0 7708 7704 7703 0 15 1.961 8.286 124.298 1 ? 1.085e+00 0.00e+00 e 0 7608 7704 7703 0 16 0.840 8.285 124.298 1 ? 2.637e+00 0.00e+00 e 0 7609 7704 7703 0 17 4.300 7.938 118.949 1 ? 8.881e+00 0.00e+00 e 0 7506 7604 7603 0 18 1.950 7.937 118.949 1 ? 5.611e+00 0.00e+00 e 0 7608 7604 7603 0 19 1.318 7.936 118.949 1 ? 5.444e+00 0.00e+00 e 0 7507 7604 7603 0 20 0.835 7.937 118.949 1 ? 5.942e+00 0.00e+00 e 0 7610 7604 7603 0 21 8.556 8.092 125.943 1 ? 6.571e-01 0.00e+00 e 0 7404 7504 7503 0 22 4.318 8.092 125.943 1 ? 2.999e+00 0.00e+00 e 0 7406 7504 7503 0 23 3.764 8.090 125.943 1 ? 9.514e-01 0.00e+00 e 0 7409 7504 7503 0 24 4.292 8.090 125.943 1 ? 6.713e+00 0.00e+00 e 0 7506 7504 7503 0 25 1.320 8.090 125.943 1 ? 5.921e+00 0.00e+00 e 0 7507 7504 7503 0 26 8.084 8.545 117.304 1 ? 1.694e+00 0.00e+00 e 0 7504 7404 7403 0 27 7.793 8.549 117.304 1 ? 5.700e-02 0.00e+00 e 0 6918 7404 7403 0 28 4.292 8.545 117.304 1 ? 2.511e+00 0.00e+00 e 0 7406 7404 7403 0 29 3.754 8.545 117.304 1 ? 9.711e+00 0.00e+00 e 0 7408 7404 7403 0 30 2.905 8.545 117.304 1 ? 2.914e+00 0.00e+00 e 0 7309 7404 7403 0 31 2.692 8.546 117.304 1 ? 1.644e+00 0.00e+00 e 0 7308 7404 7403 0 32 2.367 8.541 117.304 1 ? 6.620e-02 0.00e+00 e 0 7212 7404 7403 0 33 1.358 8.545 117.304 1 ? 5.584e-01 0.00e+00 e 0 7507 7404 7403 0 34 7.773 8.575 123.475 1 ? 2.031e+00 0.00e+00 e 0 6918 7304 7303 0 35 6.678 8.570 123.475 1 ? 1.182e-01 0.00e+00 e 0 6917 7304 7303 0 36 4.343 8.574 123.475 1 ? 1.202e+01 0.00e+00 e 0 7206 7304 7303 0 37 3.747 8.575 123.475 1 ? 3.146e+00 0.00e+00 e 0 7306 7304 7303 0 38 3.117 8.578 123.475 1 ? 6.218e-01 0.00e+00 e 0 6408 7304 7303 0 39 2.896 8.572 123.475 1 ? 2.052e+00 0.00e+00 e 0 7309 7304 7303 0 40 2.698 8.576 123.475 1 ? 4.046e+00 0.00e+00 e 0 7308 7304 7303 0 41 2.371 8.571 123.475 1 ? 8.787e-01 0.00e+00 e 0 7212 7304 7303 0 42 2.108 8.573 123.475 1 ? 3.590e+00 0.00e+00 e 0 7209 7304 7303 0 43 1.921 8.573 123.475 1 ? 1.793e+00 0.00e+00 e 0 7208 7304 7303 0 44 8.876 8.388 118.949 1 ? 6.417e-01 0.00e+00 e 0 7104 7204 7203 0 45 4.344 8.388 118.949 1 ? 3.643e+00 0.00e+00 e 0 7206 7204 7203 0 46 4.088 8.387 118.949 1 ? 8.114e+00 0.00e+00 e 0 7107 7204 7203 0 47 3.910 8.387 118.949 1 ? 6.213e+00 0.00e+00 e 0 7106 7204 7203 0 48 2.379 8.387 118.949 1 ? 4.321e-01 0.00e+00 e 0 7212 7204 7203 0 49 2.114 8.387 118.949 1 ? 3.205e+00 0.00e+00 e 0 7209 7204 7203 0 50 1.910 8.387 118.949 1 ? 6.043e+00 0.00e+00 e 0 7208 7204 7203 0 51 8.376 8.878 111.133 1 ? 1.439e-01 0.00e+00 e 0 7204 7104 7103 0 52 4.245 8.876 111.133 1 ? 2.057e+00 0.00e+00 e 0 7006 7104 7103 0 53 4.081 8.879 111.133 1 ? 8.962e-01 0.00e+00 e 0 7107 7104 7103 0 54 3.911 8.876 111.133 1 ? 2.176e+00 0.00e+00 e 0 7106 7104 7103 0 55 2.140 8.874 111.133 1 ? 7.210e-01 0.00e+00 e 0 7009 7104 7103 0 56 1.835 8.878 111.133 1 ? 4.826e-01 0.00e+00 e 0 7008 7104 7103 0 57 4.636 8.796 120.595 1 ? 6.756e-01 0.00e+00 e 0 6906 7004 7003 0 58 1.826 8.798 120.595 1 ? 2.119e-01 0.00e+00 e 0 7008 7004 7003 0 59 2.128 8.797 120.184 1 ? 1.114e-01 0.00e+00 e 0 7009 7004 7003 0 60 8.749 8.052 120.595 1 ? 1.270e+00 0.00e+00 e 0 6104 6804 6803 0 61 7.276 8.057 120.595 1 ? 5.026e-01 0.00e+00 e 0 5812 6804 6803 0 62 6.699 8.060 120.595 1 ? 8.203e-01 0.00e+00 e 0 6816 6804 6803 0 63 5.190 8.055 120.595 1 ? 6.373e+00 0.00e+00 e 0 6006 6804 6803 0 64 4.535 8.054 120.595 1 ? 6.690e-01 0.00e+00 e 0 6806 6804 6803 0 65 4.176 8.057 120.595 1 ? 1.075e+01 0.00e+00 e 0 6706 6804 6803 0 66 3.652 8.056 120.595 1 ? 1.257e-01 0.00e+00 e 0 6109 6804 6803 0 67 3.068 8.060 120.595 1 ? 1.145e+00 0.00e+00 e 0 6809 6804 6803 0 68 2.956 8.060 120.595 1 ? 1.576e+00 0.00e+00 e 0 6808 6804 6803 0 69 2.499 8.056 120.595 1 ? 1.041e-01 0.00e+00 e 0 6108 6804 6803 0 70 1.613 8.057 120.595 1 ? 5.116e+00 0.00e+00 e 0 6707 6804 6803 0 71 1.076 8.048 120.595 1 ? 1.171e-01 0.00e+00 e 0 5907 6804 6803 0 72 8.257 8.761 120.595 1 ? 1.377e+00 0.00e+00 e 0 6604 6104 6103 0 73 8.035 8.761 120.595 1 ? 2.682e+00 0.00e+00 e 0 6804 6104 6103 0 74 7.276 8.765 120.595 1 ? 8.350e-02 0.00e+00 e 0 5812 6704 6703 0 75 6.992 8.761 120.595 1 ? 2.820e+00 0.00e+00 e 0 6024 6104 6103 0 76 6.692 8.756 120.595 1 ? 7.838e-01 0.00e+00 e 0 6816 6104 6103 0 77 5.190 8.760 120.595 1 ? 4.783e+00 0.00e+00 e 0 6006 6104 6103 0 78 4.715 8.765 120.595 1 ? 1.063e+01 0.00e+00 e 0 6606 6704 6703 0 79 4.173 8.764 120.595 1 ? 4.903e+00 0.00e+00 e 0 6706 6704 6703 0 80 3.692 8.759 120.595 1 ? 5.334e+00 0.00e+00 e 0 6109 6104 6103 0 81 2.703 8.759 120.595 1 ? 3.075e+00 0.00e+00 e 0 6009 6104 6103 0 82 2.497 8.758 120.595 1 ? 1.136e+01 0.00e+00 e 0 6108 6104 6103 0 83 2.385 8.762 120.595 1 ? 4.400e-01 0.00e+00 e 0 6008 6104 6103 0 84 1.613 8.764 120.595 1 ? 1.084e+01 0.00e+00 e 0 6707 6704 6703 0 85 8.769 8.261 117.715 1 ? 1.328e+00 0.00e+00 e 0 6104 6604 6603 0 86 8.475 8.262 117.715 1 ? 1.754e+00 0.00e+00 e 0 6504 6604 6603 0 87 6.978 8.259 117.715 1 ? 3.040e-01 0.00e+00 e 0 6024 6604 6603 0 88 4.699 8.259 117.715 1 ? 3.149e+00 0.00e+00 e 0 6606 6604 6603 0 89 4.181 8.263 117.715 1 ? 2.270e+00 0.00e+00 e 0 6506 6604 6603 0 90 3.701 8.260 117.715 1 ? 8.211e-01 0.00e+00 e 0 6109 6604 6603 0 91 2.453 8.261 117.715 1 ? 1.340e-01 0.00e+00 e 0 6612 6604 6603 0 92 2.374 8.260 117.715 1 ? 1.271e+01 0.00e+00 e 0 6608 6604 6603 0 93 1.629 8.259 117.715 1 ? 2.891e-01 0.00e+00 e 0 6508 6604 6603 0 94 8.261 8.481 117.715 1 ? 1.978e+00 0.00e+00 e 0 6604 6504 6503 0 95 8.031 8.483 117.715 1 ? 5.253e+00 0.00e+00 e 0 6404 6504 6503 0 96 6.999 8.482 117.715 1 ? 1.015e+00 0.00e+00 e 0 6024 6504 6503 0 97 4.965 8.480 117.715 1 ? 8.931e-01 0.00e+00 e 0 6406 6504 6503 0 98 4.187 8.481 117.715 1 ? 7.525e+00 0.00e+00 e 0 6506 6504 6503 0 99 3.680 8.484 117.715 1 ? 7.170e-02 0.00e+00 e 0 6109 6504 6503 0 100 3.103 8.480 117.715 1 ? 5.910e-02 0.00e+00 e 0 6408 6504 6503 0 101 2.721 8.480 117.715 1 ? 8.360e-02 0.00e+00 e 0 6009 6504 6503 0 102 2.315 8.477 117.715 1 ? 9.240e-02 0.00e+00 e 0 6309 6504 6503 0 103 2.017 8.483 117.715 1 ? 5.900e-02 0.00e+00 e 0 2308 6504 6503 0 104 1.773 8.481 117.715 1 ? 1.741e+00 0.00e+00 e 0 6509 6504 6503 0 105 1.431 8.483 117.715 1 ? 2.848e+00 0.00e+00 e 0 6512 6504 6503 0 106 8.698 8.037 116.892 1 ? 4.444e+00 0.00e+00 e 0 6304 6404 6403 0 107 8.482 8.038 116.892 1 ? 5.386e+00 0.00e+00 e 0 6504 6404 6403 0 108 4.963 8.040 116.892 1 ? 2.503e+00 0.00e+00 e 0 6406 6404 6403 0 109 4.388 8.033 116.892 1 ? 6.418e-01 0.00e+00 e 0 6306 6404 6403 0 110 4.187 8.039 116.892 1 ? 1.087e+00 0.00e+00 e 0 6506 6404 6403 0 111 3.688 8.034 116.892 1 ? 5.179e-01 0.00e+00 e 0 6109 6404 6403 0 112 3.427 8.038 116.892 1 ? 1.477e+00 0.00e+00 e 0 6409 6404 6403 0 113 3.120 8.039 116.892 1 ? 1.884e+00 0.00e+00 e 0 6408 6404 6403 0 114 2.232 8.041 116.892 1 ? 3.160e-02 0.00e+00 e 0 2309 6404 6403 0 115 2.059 8.036 116.892 1 ? 1.100e-01 0.00e+00 e 0 2308 6404 6403 0 116 1.773 8.042 116.892 1 ? 0.000e+00 0.00e+00 e 0 0 0 0 0 117 1.401 8.040 116.892 1 ? 4.927e-01 0.00e+00 e 0 6512 6404 6403 0 118 9.533 8.706 118.538 1 ? 1.956e+00 0.00e+00 e 0 6204 6304 6303 0 119 8.029 8.704 118.538 1 ? 4.472e+00 0.00e+00 e 0 6404 6304 6303 0 120 4.396 8.702 118.538 1 ? 2.804e+00 0.00e+00 e 0 6306 6304 6303 0 121 4.190 8.707 118.538 1 ? 5.399e-01 0.00e+00 e 0 6506 6304 6303 0 122 4.025 8.705 118.538 1 ? 1.518e+00 0.00e+00 e 0 6206 6304 6303 0 123 4.750 8.702 118.538 1 ? 9.580e-01 0.00e+00 e 0 6106 6304 6303 0 124 3.215 8.699 118.538 1 ? 7.580e-02 0.00e+00 e 0 6217 6304 6303 0 125 2.236 8.702 118.538 1 ? 1.643e-01 0.00e+00 e 0 2309 6304 6303 0 126 2.065 8.703 118.538 1 ? 2.644e-01 0.00e+00 e 0 2308 6304 6303 0 127 1.765 8.703 118.538 1 ? 2.585e+00 0.00e+00 e 0 6208 6304 6303 0 128 1.546 8.702 118.538 1 ? 1.607e+00 0.00e+00 e 0 6212 6304 6303 0 129 0.476 8.701 118.538 1 ? 8.530e-02 0.00e+00 e 0 4610 6304 6303 0 130 8.714 9.535 130.057 1 ? 2.111e+00 0.00e+00 e 0 6304 6204 6203 0 131 4.201 9.537 130.057 1 ? 8.372e-01 0.00e+00 e 0 6506 6204 6203 0 132 4.025 9.534 130.057 1 ? 3.102e+00 0.00e+00 e 0 6206 6204 6203 0 133 3.612 9.533 130.057 1 ? 8.511e-01 0.00e+00 e 0 0 0 0 0 134 3.195 9.539 130.057 1 ? 8.400e-02 0.00e+00 e 0 6217 6204 6203 0 135 2.525 9.533 130.057 1 ? 7.154e-01 0.00e+00 e 0 6108 6204 6203 0 136 6.713 9.537 130.057 1 ? 3.981e-01 0.00e+00 e 0 6816 6204 6203 0 137 2.099 9.533 130.057 1 ? 5.664e+00 0.00e+00 e 0 4309 6204 6203 0 138 1.912 9.533 130.057 1 ? 3.651e+00 0.00e+00 e 0 4308 6204 6203 0 139 1.790 9.535 130.057 1 ? 4.384e+00 0.00e+00 e 0 6208 6204 6203 0 140 1.539 9.533 130.057 1 ? 1.069e+00 0.00e+00 e 0 6212 6204 6203 0 141 0.492 9.534 130.057 1 ? 1.507e+00 0.00e+00 e 0 4610 6204 6203 0 142 4.755 9.534 130.057 1 ? 5.191e+00 0.00e+00 e 0 6106 6204 6203 0 143 8.551 9.377 121.418 1 ? 1.048e+00 0.00e+00 e 0 4604 6004 6003 0 144 8.054 9.382 121.418 1 ? 7.002e-01 0.00e+00 e 0 6804 6004 6003 0 145 7.339 9.380 121.418 1 ? 7.008e-01 0.00e+00 e 0 5816 6004 6003 0 146 6.992 9.379 121.418 1 ? 3.562e+00 0.00e+00 e 0 6016 6004 6003 0 147 5.477 9.382 121.418 1 ? 7.231e+00 0.00e+00 e 0 5906 6004 6003 0 148 5.184 9.385 121.418 1 ? 1.206e+00 0.00e+00 e 0 6006 6004 6003 0 149 2.432 9.386 121.418 1 ? 1.253e+00 0.00e+00 e 0 6008 6004 6003 0 150 4.852 9.381 121.418 1 ? 2.958e+00 0.00e+00 e 0 4706 6004 6003 0 151 1.086 9.380 121.418 1 ? 2.740e+00 0.00e+00 e 0 5907 6004 6003 0 152 0.500 9.385 121.418 1 ? 1.206e+00 0.00e+00 e 0 4609 6004 6003 0 153 0.156 9.378 121.418 1 ? 9.537e-01 0.00e+00 e 0 4608 6004 6003 0 154 9.368 7.571 128.823 1 ? 5.090e-02 0.00e+00 e 0 6004 5904 5903 0 155 9.052 7.574 128.823 1 ? 4.161e-01 0.00e+00 e 0 5804 5904 5903 0 156 7.308 7.577 128.823 1 ? 1.230e+00 0.00e+00 e 0 5816 5904 5903 0 157 5.490 7.575 128.823 1 ? 1.811e+00 0.00e+00 e 0 5906 5904 5903 0 158 4.877 7.572 128.823 1 ? 2.229e-01 0.00e+00 e 0 4706 5904 5903 0 159 4.623 7.575 128.823 1 ? 1.062e+01 0.00e+00 e 0 5806 5904 5903 0 160 3.507 7.567 128.823 1 ? 1.447e+00 0.00e+00 e 0 5809 5904 5903 0 161 1.094 7.571 128.823 1 ? 1.114e+01 0.00e+00 e 0 5907 5904 5903 0 162 10.069 9.037 125.121 1 ? 3.107e-01 0.00e+00 e 0 5604 5804 5803 0 163 9.198 9.037 125.121 1 ? 2.329e-01 0.00e+00 e 0 5704 5804 5803 0 164 4.625 9.033 125.121 1 ? 2.762e+00 0.00e+00 e 0 5806 5804 5803 0 165 4.312 9.037 125.121 1 ? 6.262e-01 0.00e+00 e 0 5707 5804 5803 0 166 3.686 9.035 125.121 1 ? 1.078e-01 0.00e+00 e 0 5706 5804 5803 0 167 3.502 9.035 125.121 1 ? 7.791e+00 0.00e+00 e 0 5809 5804 5803 0 168 3.055 9.037 125.121 1 ? 5.743e+00 0.00e+00 e 0 5808 5804 5803 0 169 10.053 9.160 114.424 1 ? 3.304e+00 0.00e+00 e 0 5604 5704 5703 0 170 4.909 9.166 114.424 1 ? 3.847e-01 0.00e+00 e 0 5606 5704 5703 0 171 4.311 9.164 114.424 1 ? 2.857e+00 0.00e+00 e 0 5707 5704 5703 0 172 4.101 9.166 114.424 1 ? 1.289e+00 0.00e+00 e 0 5506 5704 5703 0 173 3.661 9.159 114.424 1 ? 4.258e+00 0.00e+00 e 0 5706 5704 5703 0 174 3.493 9.161 114.424 1 ? 2.462e+00 0.00e+00 e 0 4809 5704 5703 0 175 3.156 9.166 114.424 1 ? 2.069e+00 0.00e+00 e 0 5609 5704 5703 0 176 3.040 9.162 114.424 1 ? 1.002e+00 0.00e+00 e 0 5608 5704 5703 0 177 10.061 8.261 110.310 1 ? 4.425e-01 0.00e+00 e 0 5604 5504 5503 0 178 7.687 8.261 110.310 1 ? 1.887e+00 0.00e+00 e 0 5404 5504 5503 0 179 4.407 8.260 110.310 1 ? 6.485e+00 0.00e+00 e 0 5406 5504 5503 0 180 4.115 8.260 110.310 1 ? 7.976e+00 0.00e+00 e 0 5506 5504 5503 0 181 1.539 8.266 110.310 1 ? 2.549e+00 0.00e+00 e 0 5408 5504 5503 0 182 8.359 7.704 121.418 1 ? 2.456e+00 0.00e+00 e 0 5304 5404 5403 0 183 8.265 7.703 121.418 1 ? 1.279e+00 0.00e+00 e 0 5504 5404 5403 0 184 4.422 7.706 121.418 1 ? 2.857e+00 0.00e+00 e 0 5406 5404 5403 0 185 4.110 7.702 121.418 1 ? 2.444e+00 0.00e+00 e 0 5307 5404 5403 0 186 3.811 7.701 121.418 1 ? 8.282e-01 0.00e+00 e 0 5306 5404 5403 0 187 1.676 7.703 121.418 1 ? 5.442e+00 0.00e+00 e 0 5409 5404 5403 0 188 1.541 7.701 121.418 1 ? 5.689e+00 0.00e+00 e 0 5408 5404 5403 0 189 0.931 7.703 121.418 1 ? 4.955e-01 0.00e+00 e 0 5413 5404 5403 0 190 7.696 8.364 107.430 1 ? 9.245e-01 0.00e+00 e 0 5404 5304 5303 0 191 4.573 8.361 107.430 1 ? 1.052e+00 0.00e+00 e 0 5206 5304 5303 0 192 4.103 8.362 107.430 1 ? 1.855e+00 0.00e+00 e 0 5307 5304 5303 0 193 3.820 8.364 107.430 1 ? 2.493e+00 0.00e+00 e 0 5306 5304 5303 0 194 4.566 8.724 118.538 1 ? 3.102e-01 0.00e+00 e 0 5206 5204 5203 0 195 3.939 8.546 109.076 1 ? 1.913e+00 0.00e+00 e 0 5006 5104 5103 0 196 4.108 8.548 109.076 1 ? 1.148e+00 0.00e+00 e 0 5007 5104 5103 0 197 4.619 8.450 110.310 1 ? 2.546e+00 0.00e+00 e 0 4906 5004 5003 0 198 4.111 8.451 110.310 1 ? 2.075e+00 0.00e+00 e 0 5007 5004 5003 0 199 3.908 8.456 110.310 1 ? 9.793e-01 0.00e+00 e 0 5006 5004 5003 0 200 1.953 8.456 110.310 1 ? 8.369e-01 0.00e+00 e 0 4908 5004 5003 0 201 8.471 7.547 128.823 1 ? 8.147e-01 0.00e+00 e 0 5004 4904 4903 0 202 4.581 7.518 128.823 1 ? 9.097e-01 0.00e+00 e 0 4806 4904 4903 0 203 3.516 7.519 128.823 1 ? 7.153e-01 0.00e+00 e 0 4809 4904 4903 0 204 3.136 7.547 128.823 1 ? 1.704e+00 0.00e+00 e 0 4808 4904 4903 0 205 2.138 7.548 128.823 1 ? 3.809e+00 0.00e+00 e 0 4912 4904 4903 0 206 1.961 7.546 128.823 1 ? 4.303e+00 0.00e+00 e 0 4908 4904 4903 0 207 0.888 7.553 128.823 1 ? 1.946e+00 0.00e+00 e 0 4709 4904 4903 0 208 8.107 8.921 130.469 1 ? 3.118e-01 0.00e+00 e 0 4704 4804 4803 0 209 7.538 8.918 130.469 1 ? 4.841e-01 0.00e+00 e 0 4904 4804 4803 0 210 7.017 8.918 130.469 1 ? 1.290e+00 0.00e+00 e 0 6016 4804 4803 0 211 5.481 8.919 130.469 1 ? 1.851e+00 0.00e+00 e 0 5906 4804 4803 0 212 4.852 8.918 130.469 1 ? 7.061e+00 0.00e+00 e 0 4706 4804 4803 0 213 4.576 8.916 130.469 1 ? 2.931e+00 0.00e+00 e 0 4806 4804 4803 0 214 3.736 8.921 130.469 1 ? 7.122e-01 0.00e+00 e 0 4708 4804 4803 0 215 3.486 8.917 130.469 1 ? 3.990e+00 0.00e+00 e 0 4809 4804 4803 0 216 3.128 8.921 130.469 1 ? 3.592e+00 0.00e+00 e 0 4808 4804 4803 0 217 1.110 8.920 130.469 1 ? 1.534e+00 0.00e+00 e 0 5907 4804 4803 0 218 0.882 8.920 130.469 1 ? 3.290e+00 0.00e+00 e 0 4709 4804 4803 0 219 9.389 8.095 120.595 1 ? 1.560e-01 0.00e+00 e 0 6004 4704 4703 0 220 8.569 8.095 120.595 1 ? 4.099e-01 0.00e+00 e 0 4604 4704 4703 0 221 8.893 8.100 120.595 1 ? 5.813e-01 0.00e+00 e 0 4804 4704 4703 0 222 5.478 8.096 120.595 1 ? 4.182e-01 0.00e+00 e 0 5906 4704 4703 0 223 4.855 8.100 120.595 1 ? 1.494e+00 0.00e+00 e 0 4706 4704 4703 0 224 3.876 8.095 120.595 1 ? 1.370e+01 0.00e+00 e 0 4606 4704 4703 0 225 3.722 8.096 120.595 1 ? 4.735e+00 0.00e+00 e 0 4708 4704 4703 0 226 1.096 8.088 120.595 1 ? 2.559e+00 0.00e+00 e 0 5907 4704 4703 0 227 0.894 8.093 120.595 1 ? 1.445e+00 0.00e+00 e 0 4709 4704 4703 0 228 0.508 8.096 120.595 1 ? 7.272e+00 0.00e+00 e 0 4609 4704 4703 0 229 0.150 8.100 120.595 1 ? 5.435e-01 0.00e+00 e 0 4608 4704 4703 0 230 9.374 8.565 130.469 1 ? 1.025e+00 0.00e+00 e 0 6004 4604 4603 0 231 6.988 8.560 130.469 1 ? 4.264e-01 0.00e+00 e 0 6016 4604 4603 0 232 6.708 8.566 130.469 1 ? 1.049e+00 0.00e+00 e 0 6816 4604 4603 0 233 6.540 8.565 130.469 1 ? 2.223e-01 0.00e+00 e 0 6812 4604 4603 0 234 3.979 8.565 130.469 1 ? 1.011e+01 0.00e+00 e 0 4506 4604 4603 0 235 0.504 8.564 130.469 1 ? 4.076e-01 0.00e+00 e 0 4610 4604 4603 0 236 0.169 8.566 130.469 1 ? 2.893e+00 0.00e+00 e 0 4608 4604 4603 0 237 -0.018 8.563 130.469 1 ? 1.589e+00 0.00e+00 e 0 4512 4604 4603 0 238 8.491 7.903 118.949 1 ? 8.560e-02 0.00e+00 e 0 4204 4504 4503 0 239 6.521 7.904 118.949 1 ? 7.336e-01 0.00e+00 e 0 6812 4504 4503 0 240 4.443 7.903 118.949 1 ? 3.690e-01 0.00e+00 e 0 4306 4504 4503 0 241 4.221 7.901 118.949 1 ? 4.879e-01 0.00e+00 e 0 4406 4504 4503 0 242 2.322 7.904 118.949 1 ? 1.056e-01 0.00e+00 e 0 4312 4504 4503 0 243 2.080 7.904 118.949 1 ? 1.150e-01 0.00e+00 e 0 4409 4504 4503 0 244 1.892 7.902 118.949 1 ? 7.306e-02 0.00e+00 e 0 0 4504 4503 0 245 1.340 7.903 118.949 1 ? 5.632e+00 0.00e+00 e 0 4508 4504 4503 0 246 0.489 7.903 118.949 1 ? 5.347e+00 0.00e+00 e 0 4509 4504 4503 0 247 -0.014 7.901 118.949 1 ? 2.584e-01 0.00e+00 e 0 4512 4504 4503 0 248 3.979 7.905 118.949 1 ? 3.036e+00 0.00e+00 e 0 4506 4504 4503 0 249 8.477 7.270 118.538 1 ? 2.038e-01 0.00e+00 e 0 4204 4304 4303 0 250 4.415 7.270 118.538 1 ? 5.080e+00 0.00e+00 e 0 4306 4304 4303 0 251 4.457 7.270 118.538 1 ? 4.970e+00 0.00e+00 e 0 4206 4304 4303 0 252 2.772 7.267 118.538 1 ? 1.295e+00 0.00e+00 e 0 4209 4304 4303 0 253 2.327 7.271 118.538 1 ? 2.889e+00 0.00e+00 e 0 4312 4304 4303 0 254 2.106 7.270 118.538 1 ? 3.000e+00 0.00e+00 e 0 4309 4304 4303 0 255 1.889 7.271 118.538 1 ? 5.286e+00 0.00e+00 e 0 4308 4304 4303 0 256 0.509 7.271 118.538 1 ? 6.236e-01 0.00e+00 e 0 4610 4304 4303 0 257 7.267 8.483 115.247 1 ? 2.938e+00 0.00e+00 e 0 4304 4204 4203 0 258 4.469 8.481 115.247 1 ? 6.273e+00 0.00e+00 e 0 4206 4204 4203 0 259 4.368 8.481 115.247 1 ? 0.000e+00 0.00e+00 e 0 0 4204 4203 0 260 2.768 8.484 115.247 1 ? 2.204e+00 0.00e+00 e 0 4208 4204 4203 0 261 2.317 8.483 115.247 1 ? 8.434e-01 0.00e+00 e 0 4109 4204 4203 0 262 2.084 8.480 115.247 1 ? 1.217e+00 0.00e+00 e 0 4112 4204 4203 0 263 1.918 8.482 115.247 1 ? 8.600e-02 0.00e+00 e 0 4108 4204 4203 0 264 4.591 8.626 122.241 1 ? 1.386e+01 0.00e+00 e 0 3906 4004 4003 0 265 4.462 8.625 122.241 1 ? 2.608e+00 0.00e+00 e 0 4006 4004 4003 0 266 3.770 8.625 122.241 1 ? 9.466e-01 0.00e+00 e 0 4115 4004 4003 0 267 2.391 8.628 122.241 1 ? 5.480e+00 0.00e+00 e 0 4013 4004 4003 0 268 2.201 8.626 122.241 1 ? 6.440e+00 0.00e+00 e 0 3909 4004 4003 0 269 2.055 8.624 122.241 1 ? 6.476e+00 0.00e+00 e 0 3908 4004 4003 0 270 1.865 8.625 122.241 1 ? 8.340e+00 0.00e+00 e 0 4008 4004 4003 0 271 0.502 8.627 122.241 1 ? 9.190e-02 0.00e+00 e 0 4610 4004 4003 0 272 1.723 8.223 124.298 1 ? 4.876e-01 0.00e+00 e 0 3809 3804 3803 0 273 8.946 8.345 106.607 1 ? 2.728e-01 0.00e+00 e 0 2804 3604 3603 0 274 4.411 8.348 106.607 1 ? 2.784e+00 0.00e+00 e 0 3607 3604 3603 0 275 4.090 8.346 106.607 1 ? 9.551e+00 0.00e+00 e 0 3506 3604 3603 0 276 3.504 8.346 106.607 1 ? 4.482e+00 0.00e+00 e 0 3606 3604 3603 0 277 1.406 8.346 106.607 1 ? 4.132e+00 0.00e+00 e 0 3507 3604 3603 0 278 0.802 8.345 106.607 1 ? 4.641e-01 0.00e+00 e 0 2714 3604 3603 0 279 8.891 8.580 125.121 1 ? 5.648e-01 0.00e+00 e 0 2804 3504 3503 0 280 7.820 8.586 125.121 1 ? 2.229e+00 0.00e+00 e 0 0 0 0 0 281 4.497 8.590 125.121 1 ? 2.980e-01 0.00e+00 e 0 3306 3504 3503 0 282 4.102 8.586 125.121 1 ? 5.001e+00 0.00e+00 e 0 3506 3504 3503 0 283 3.912 8.585 125.121 1 ? 5.656e-01 0.00e+00 e 0 3406 3504 3503 0 284 3.395 8.586 125.121 1 ? 2.508e+00 0.00e+00 e 0 2809 3504 3503 0 285 2.938 8.585 125.121 1 ? 4.575e+00 0.00e+00 e 0 2808 3504 3503 0 286 8.306 8.581 125.121 1 ? 4.282e-01 0.00e+00 e 0 3604 3504 3503 0 287 2.556 8.582 125.121 1 ? 7.002e-01 0.00e+00 e 0 3308 3504 3503 0 288 1.405 8.585 125.121 1 ? 8.748e+00 0.00e+00 e 0 3507 3504 3503 0 289 8.768 7.738 123.475 1 ? 7.704e-01 0.00e+00 e 0 3204 3304 3303 0 290 4.513 7.737 123.475 1 ? 3.134e+00 0.00e+00 e 0 3306 3304 3303 0 291 4.232 7.728 123.475 1 ? 6.717e-01 0.00e+00 e 0 3106 3304 3303 0 292 4.044 7.738 123.475 1 ? 2.297e+00 0.00e+00 e 0 3207 3304 3303 0 293 3.698 7.737 123.475 1 ? 6.831e-01 0.00e+00 e 0 3206 3304 3303 0 294 3.036 7.738 123.475 1 ? 5.090e+00 0.00e+00 e 0 3309 3304 3303 0 295 2.553 7.738 123.475 1 ? 3.719e+00 0.00e+00 e 0 3308 3304 3303 0 296 1.735 7.738 123.475 1 ? 1.280e+00 0.00e+00 e 0 3008 3304 3303 0 297 4.251 8.770 111.955 1 ? 5.232e-01 0.00e+00 e 0 3106 3204 3203 0 298 7.256 9.129 127.589 1 ? 7.790e-02 0.00e+00 e 0 0 3004 3003 0 299 4.413 9.127 127.589 1 ? 9.003e-01 0.00e+00 e 0 2906 3004 3003 0 300 4.104 9.126 127.589 1 ? 3.769e+00 0.00e+00 e 0 3006 3004 3003 0 301 3.443 9.125 127.589 1 ? 4.180e-02 0.00e+00 e 0 3116 3004 3003 0 302 3.358 9.124 127.589 1 ? 2.498e+00 0.00e+00 e 0 2809 3004 3003 0 303 2.978 9.124 127.589 1 ? 1.318e+00 0.00e+00 e 0 2808 3004 3003 0 304 2.712 9.124 127.589 1 ? 5.597e-01 0.00e+00 e 0 3017 3004 3003 0 305 2.461 9.124 127.589 1 ? 1.478e+00 0.00e+00 e 0 3016 3004 3003 0 306 2.009 9.123 127.589 1 ? 7.306e-01 0.00e+00 e 0 2908 3004 3003 0 307 1.691 9.126 127.589 1 ? 7.522e+00 0.00e+00 e 0 3008 3004 3003 0 308 1.457 9.126 127.589 1 ? 1.569e+00 0.00e+00 e 0 2912 3004 3003 0 309 1.330 9.124 127.589 1 ? 1.929e+00 0.00e+00 e 0 3013 3004 3003 0 310 1.207 9.127 127.589 1 ? 2.561e+00 0.00e+00 e 0 3012 3004 3003 0 311 8.587 8.890 127.178 1 ? 8.840e-01 0.00e+00 e 0 3504 2804 2803 0 312 5.046 8.890 127.178 1 ? 7.477e+00 0.00e+00 e 0 2706 2804 2803 0 313 4.406 8.890 127.178 1 ? 1.522e+00 0.00e+00 e 0 3607 2804 2803 0 314 4.132 8.891 127.178 1 ? 2.810e+00 0.00e+00 e 0 2806 2804 2803 0 315 3.387 8.888 127.178 1 ? 4.596e+00 0.00e+00 e 0 2809 2804 2803 0 316 2.935 8.890 127.178 1 ? 4.407e+00 0.00e+00 e 0 2808 2804 2803 0 317 1.441 8.890 127.178 1 ? 2.619e+00 0.00e+00 e 0 3507 2804 2803 0 318 1.095 8.888 127.178 1 ? 1.324e-01 0.00e+00 e 0 2609 2804 2803 0 319 0.801 8.890 127.178 1 ? 2.355e+00 0.00e+00 e 0 2714 2804 2803 0 320 8.700 8.204 124.709 1 ? 1.749e-01 0.00e+00 e 0 2604 2704 2703 0 321 5.046 8.205 124.709 1 ? 2.013e+00 0.00e+00 e 0 2706 2704 2703 0 322 4.521 8.204 124.709 1 ? 9.464e+00 0.00e+00 e 0 2606 2704 2703 0 323 2.105 8.202 124.709 1 ? 2.934e+00 0.00e+00 e 0 2608 2704 2703 0 324 1.618 8.203 124.709 1 ? 3.408e+00 0.00e+00 e 0 2712 2704 2703 0 325 1.478 8.203 124.709 1 ? 4.995e+00 0.00e+00 e 0 2709 2704 2703 0 326 1.243 8.206 124.709 1 ? 8.811e-01 0.00e+00 e 0 2708 2704 2703 0 327 1.036 8.203 124.709 1 ? 3.725e+00 0.00e+00 e 0 2609 2704 2703 0 328 0.839 8.203 124.709 1 ? 3.080e+00 0.00e+00 e 0 2713 2704 2703 0 329 4.958 8.710 116.481 1 ? 7.185e-01 0.00e+00 e 0 3806 2604 2603 0 330 4.458 8.717 116.481 1 ? 5.759e+00 0.00e+00 e 0 2507 2604 2603 0 331 3.928 8.717 116.481 1 ? 4.623e+00 0.00e+00 e 0 2506 2604 2603 0 332 3.571 8.723 116.481 1 ? 6.346e-01 0.00e+00 e 0 3915 2604 2603 0 333 2.109 8.720 116.481 1 ? 1.217e+00 0.00e+00 e 0 2608 2604 2603 0 334 1.040 8.716 116.481 1 ? 4.295e+00 0.00e+00 e 0 2610 2604 2603 0 335 0.877 8.715 116.481 1 ? 1.599e+00 0.00e+00 e 0 3813 2604 2603 0 336 3.752 8.716 116.481 1 ? 4.225e-01 0.00e+00 e 0 3916 2604 2603 0 337 4.455 8.210 107.430 1 ? 3.097e+00 0.00e+00 e 0 2507 2504 2503 0 338 4.147 8.215 107.430 1 ? 5.280e-01 0.00e+00 e 0 2407 2504 2503 0 339 3.922 8.212 107.430 1 ? 7.186e+00 0.00e+00 e 0 2506 2504 2503 0 340 2.071 8.216 107.430 1 ? 6.250e-02 0.00e+00 e 0 2316 2504 2503 0 341 0.881 8.208 107.430 1 ? 7.002e-01 0.00e+00 e 0 3813 2504 2503 0 342 4.176 8.183 123.475 1 ? 1.252e-01 0.00e+00 e 0 1806 2104 2103 0 343 3.944 8.184 123.475 1 ? 5.849e+00 0.00e+00 e 0 2006 2104 2103 0 344 2.086 8.182 123.475 1 ? 1.767e+00 0.00e+00 e 0 2008 2104 2103 0 345 1.696 8.183 123.475 1 ? 7.841e+00 0.00e+00 e 0 2109 2104 2103 0 346 1.567 8.182 123.475 1 ? 4.191e+00 0.00e+00 e 0 2108 2104 2103 0 347 0.891 8.182 123.475 1 ? 3.156e+00 0.00e+00 e 0 2113 2104 2103 0 348 8.236 8.050 121.006 1 ? 3.908e-01 0.00e+00 e 0 1904 2004 2003 0 349 4.380 8.046 121.006 1 ? 1.715e+00 0.00e+00 e 0 1906 2004 2003 0 350 3.958 8.047 121.006 1 ? 8.883e-01 0.00e+00 e 0 2006 2004 2003 0 351 2.962 8.047 121.006 1 ? 2.936e+00 0.00e+00 e 0 1909 2004 2003 0 352 2.084 8.046 121.006 1 ? 3.840e+00 0.00e+00 e 0 2008 2004 2003 0 353 0.915 8.046 121.006 1 ? 1.255e-01 0.00e+00 e 0 2010 2004 2003 0 354 8.033 8.249 119.772 1 ? 1.678e-01 0.00e+00 e 0 2004 1904 1903 0 355 4.381 8.249 119.772 1 ? 2.535e-01 0.00e+00 e 0 1906 1904 1903 0 356 4.192 8.247 119.772 1 ? 2.664e+00 0.00e+00 e 0 1806 1904 1903 0 357 2.959 8.248 119.772 1 ? 3.231e+00 0.00e+00 e 0 1908 1904 1903 0 358 2.262 8.248 119.772 1 ? 1.289e-01 0.00e+00 e 0 1812 1904 1903 0 359 2.026 8.248 119.772 1 ? 5.905e-01 0.00e+00 e 0 1809 1904 1903 0 360 4.173 8.409 120.184 1 ? 3.924e+00 0.00e+00 e 0 1706 1804 1803 0 361 2.279 8.410 120.184 1 ? 6.844e-01 0.00e+00 e 0 1813 1804 1803 0 362 2.027 8.408 120.184 1 ? 5.970e+00 0.00e+00 e 0 1808 1804 1803 0 363 4.299 8.616 119.772 1 ? 9.528e-01 0.00e+00 e 0 1606 1704 1703 0 364 2.020 8.614 119.772 1 ? 1.753e+00 0.00e+00 e 0 1708 1704 1703 0 365 1.420 8.613 119.772 1 ? 3.471e-01 0.00e+00 e 0 1607 1704 1703 0 366 1.402 8.150 123.475 1 ? 4.449e-01 0.00e+00 e 0 1607 1604 1603 0 367 8.190 8.404 110.721 1 ? 2.174e-01 0.00e+00 e 0 1604 1504 1503 0 368 4.578 8.403 110.721 1 ? 1.781e+00 0.00e+00 e 0 1406 1504 1503 0 369 3.933 8.403 110.721 1 ? 3.215e+00 0.00e+00 e 0 1506 1504 1503 0 370 3.108 8.402 110.721 1 ? 8.700e-02 0.00e+00 e 0 1409 1504 1503 0 371 4.602 8.221 120.595 1 ? 3.178e-01 0.00e+00 e 0 1406 1404 1403 0 372 4.205 8.210 120.595 1 ? 7.831e+00 0.00e+00 e 0 1306 1404 1403 0 373 3.105 8.221 120.595 1 ? 8.308e-01 0.00e+00 e 0 1409 1404 1403 0 374 2.917 8.216 120.595 1 ? 1.874e+00 0.00e+00 e 0 1408 1404 1403 0 375 1.922 8.207 120.595 1 ? 3.728e+00 0.00e+00 e 0 1308 1404 1403 0 376 1.953 8.062 120.595 1 ? 1.103e+00 0.00e+00 e 0 1308 1304 1303 0 377 2.261 8.056 120.595 1 ? 7.400e-02 0.00e+00 e 0 1312 1304 1303 0 378 4.201 8.068 120.595 1 ? 5.330e+00 0.00e+00 e 0 1306 1304 1303 0 379 4.548 8.047 121.006 1 ? 3.250e+00 0.00e+00 e 0 1106 1204 1203 0 380 3.113 8.046 121.006 1 ? 1.046e-01 0.00e+00 e 0 1109 1204 1203 0 381 2.252 8.048 121.006 1 ? 1.769e+00 0.00e+00 e 0 1213 1204 1203 0 382 1.932 8.042 121.006 1 ? 1.751e+00 0.00e+00 e 0 1208 1204 1203 0 383 4.543 8.102 119.772 1 ? 6.537e-01 0.00e+00 e 0 1106 1104 1103 0 384 4.167 8.104 119.772 1 ? 2.236e+00 0.00e+00 e 0 1006 1104 1103 0 385 3.100 8.096 119.772 1 ? 4.586e-01 0.00e+00 e 0 1109 1104 1103 0 386 2.935 8.103 119.772 1 ? 2.346e+00 0.00e+00 e 0 1108 1104 1103 0 387 1.689 8.102 119.772 1 ? 3.227e-01 0.00e+00 e 0 1009 1104 1103 0 388 1.667 8.127 121.006 1 ? 4.829e-01 0.00e+00 e 0 1009 1004 1003 0 389 4.219 8.297 120.184 1 ? 1.938e+00 0.00e+00 e 0 606 704 703 0 390 1.981 8.302 120.184 1 ? 6.905e-01 0.00e+00 e 0 609 704 703 0 391 4.240 8.637 121.418 1 ? 2.015e+00 0.00e+00 e 0 606 604 603 0 392 1.954 8.638 121.418 1 ? 1.786e+00 0.00e+00 e 0 609 604 603 0 393 4.273 8.347 120.595 1 ? 1.304e-01 0.00e+00 e 0 506 504 503 0 394 4.002 8.348 120.595 1 ? 1.201e+00 0.00e+00 e 0 407 504 503 0 395 1.948 8.350 120.595 1 ? 4.667e-01 0.00e+00 e 0 509 504 503 0 396 4.523 8.157 108.664 1 ? 9.858e-01 0.00e+00 e 0 306 404 403 0 397 4.161 8.613 119.772 1 ? 1.363e+00 0.00e+00 e 0 1706 1704 1703 0 398 2.313 8.611 119.772 1 ? 9.547e-01 0.00e+00 e 0 1713 1704 1703 0 399 1.808 8.890 127.178 1 ? 1.010e-01 0.00e+00 e 0 3712 2804 2803 0 400 1.236 8.890 127.178 1 ? 2.134e+00 0.00e+00 e 0 2708 2804 2803 0 401 1.657 8.259 110.310 1 ? 1.161e+00 0.00e+00 e 0 5409 5504 5503 0 402 7.311 9.034 125.121 1 ? 1.081e+00 0.00e+00 e 0 5816 5804 5803 0 403 2.940 8.360 107.430 1 ? 8.360e-02 0.00e+00 e 0 5209 5304 5303 0 404 2.965 7.705 121.418 1 ? 7.822e-01 0.00e+00 e 0 5209 5404 5403 0 405 3.776 8.481 115.247 1 ? 1.672e+00 0.00e+00 e 0 4115 4204 4203 0 406 3.868 8.481 115.247 1 ? 1.610e+00 0.00e+00 e 0 4106 4204 4203 0 407 3.953 9.125 127.589 1 ? 8.306e-01 0.00e+00 e 0 3115 3004 3003 0 408 4.658 9.165 114.424 1 ? 6.634e-01 0.00e+00 e 0 4906 5704 5703 0 409 9.005 9.165 114.424 1 ? 1.238e+00 0.00e+00 e 0 5804 5704 5703 0 410 8.904 9.166 114.424 1 ? 1.172e-01 0.00e+00 e 0 4804 5704 5703 0 411 9.389 8.058 120.595 1 ? 6.444e-01 0.00e+00 e 0 6004 6804 6803 0 412 0.884 8.260 110.310 1 ? 4.622e-01 0.00e+00 e 0 5414 5504 5503 0 413 1.881 8.548 117.304 1 ? 3.857e-01 0.00e+00 e 0 7208 7404 7403 0 414 1.440 8.259 117.715 1 ? 4.737e-01 0.00e+00 e 0 6513 6604 6603 0 415 0.838 9.041 125.121 1 ? 3.055e-01 0.00e+00 e 0 4709 5804 5803 0 416 0.879 9.154 114.424 1 ? 2.500e-01 0.00e+00 e 0 4709 5704 5703 0 417 1.110 9.035 125.121 1 ? 5.549e-01 0.00e+00 e 0 5907 5804 5803 0 418 4.511 7.941 118.949 1 ? 0.000e+00 0.00e+00 e 0 2306 2304 2303 0 419 1.562 8.214 107.430 1 ? 6.040e-02 0.00e+00 e 0 3812 2504 2503 0 420 7.954 7.270 118.538 1 ? 0.000e+00 0.00e+00 e 0 4504 4304 4303 0 421 2.249 8.781 111.955 1 ? 0.000e+00 0.00e+00 e 0 3109 3204 3203 0 422 1.089 8.589 125.121 1 ? 5.780e-02 0.00e+00 e 0 3714 3504 3503 0 423 3.518 7.272 118.538 1 ? 0.000e+00 0.00e+00 e 0 4416 4304 4303 0 424 1.330 8.558 130.469 1 ? 0.000e+00 0.00e+00 e 0 4508 4604 4603 0 425 1.103 8.561 130.469 1 ? 0.000e+00 0.00e+00 e 0 5907 4604 4603 0 426 3.025 7.578 128.823 1 ? 6.545e-02 0.00e+00 e 0 5808 5904 5903 0 427 4.095 7.550 128.823 1 ? 6.730e-02 0.00e+00 e 0 5506 4904 4903 0 428 1.683 10.063 124.709 1 ? 0.000e+00 0.00e+00 e 0 5409 5604 5603 0 429 7.550 9.034 125.121 1 ? 0.000e+00 0.00e+00 e 0 5904 5804 5803 0 430 7.567 9.388 121.418 1 ? 0.000e+00 0.00e+00 e 0 5904 6004 6003 0 431 2.705 9.382 121.418 1 ? 0.000e+00 0.00e+00 e 0 6009 6004 6003 0 432 3.161 9.379 121.418 1 ? 0.000e+00 0.00e+00 e 0 4808 6004 6003 0 433 0.893 9.385 121.418 1 ? 0.000e+00 0.00e+00 e 0 4709 6004 6003 0 434 6.534 8.878 111.133 1 ? 0.000e+00 0.00e+00 e 0 6812 7104 7103 0 435 2.087 8.547 117.304 1 ? 0.000e+00 0.00e+00 e 0 7209 7404 7403 0 436 6.692 8.389 118.949 1 ? 0.000e+00 0.00e+00 e 0 6917 7204 7203 0 437 7.802 8.391 118.949 1 ? 0.000e+00 0.00e+00 e 0 6918 7204 7203 0 438 8.204 8.615 119.772 1 ? 0.000e+00 0.00e+00 e 0 1604 1704 1703 0 439 4.001 7.938 118.949 1 ? 8.010e-02 0.00e+00 e 0 7606 7604 7603 0 440 7.532 8.452 110.310 1 ? 0.000e+00 0.00e+00 e 0 4904 5004 5003 0 441 3.453 8.482 117.715 1 ? 0.000e+00 0.00e+00 e 0 6409 6504 6503 0 442 1.420 8.191 123.886 1 ? 0.000e+00 0.00e+00 e 0 3709 3704 3703 0 443 4.178 8.214 120.184 1 ? 0.000e+00 0.00e+00 e 0 4406 4404 4403 0 444 7.943 8.213 120.184 1 ? 0.000e+00 0.00e+00 e 0 4504 4404 4403 0 445 1.727 8.212 120.184 1 ? 0.000e+00 0.00e+00 e 0 4413 4404 4403 0 446 2.081 8.210 120.184 1 ? 0.000e+00 0.00e+00 e 0 4408 4404 4403 0 447 8.207 7.264 118.538 1 ? 0.000e+00 0.00e+00 e 0 4404 4304 4303 0 448 10.050 8.920 130.469 1 ? 0.000e+00 0.00e+00 e 0 5604 4804 4803 0 449 0.486 8.919 130.469 1 ? 0.000e+00 0.00e+00 e 0 4609 4804 4803 0 450 3.894 7.705 121.418 1 ? 0.000e+00 0.00e+00 e 0 0 0 0 0 451 7.090 8.046 121.006 1 ? 0.000e+00 0.00e+00 e 0 1116 1204 1203 0 452 3.146 8.478 115.247 1 ? 0.000e+00 0.00e+00 e 0 6217 4204 4203 0 453 1.574 8.478 115.247 1 ? 0.000e+00 0.00e+00 e 0 6212 4204 4203 0 454 2.903 8.044 116.892 1 ? 0.000e+00 0.00e+00 e 0 7309 6404 6403 0 455 2.086 8.259 110.310 1 ? 0.000e+00 0.00e+00 e 0 4912 5504 5503 0 456 3.864 8.566 130.469 1 ? 0.000e+00 0.00e+00 e 0 4606 4604 4603 0 457 3.545 8.761 120.595 1 ? 0.000e+00 0.00e+00 e 0 0 0 0 0 458 3.070 8.800 120.595 1 ? 0.000e+00 0.00e+00 e 0 6908 7004 7003 0 459 9.157 10.065 124.709 1 ? 3.338e+00 0.00e+00 e 0 5704 5604 5603 0 ; save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 15074 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 13 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 h #INAME 2 H #INAME 3 C #CYANAFORMAT hHC 1 1.039 4.532 59.614 1 ? 4.206e+00 0.00e+00 e 0 2610 2606 2605 0 2 2.277 4.208 57.863 1 ? 6.558e-01 0.00e+00 e 0 1812 1806 1805 0 3 2.022 4.157 57.863 1 ? 5.930e-02 0.00e+00 e 0 2909 2806 2805 0 4 3.351 4.157 57.863 1 ? 1.475e+00 0.00e+00 e 0 2809 2806 2805 0 5 1.696 4.169 56.987 1 ? 8.881e+00 0.00e+00 e 0 1009 1006 1005 0 6 2.927 4.158 57.863 1 ? 4.107e-01 0.00e+00 e 0 2808 2806 2805 0 7 2.746 4.625 53.485 1 ? 4.666e+00 0.00e+00 e 0 908 906 905 0 8 4.476 3.865 50.858 1 ? 1.456e+00 0.00e+00 e 0 4006 4116 4104 0 9 3.688 4.070 45.605 1 ? 5.686e+00 0.00e+00 e 0 3206 3207 3205 0 10 0.896 3.933 44.730 1 ? 1.055e+00 0.00e+00 e 0 3813 2506 2505 0 11 1.436 3.115 43.854 1 ? 4.320e+00 0.00e+00 e 0 1013 1017 1015 0 12 1.695 3.115 43.854 1 ? 2.973e+00 0.00e+00 e 0 1009 1017 1015 0 13 2.445 2.738 42.979 1 ? 8.984e+00 0.00e+00 e 0 3016 3017 3015 0 14 2.738 2.442 42.979 1 ? 9.242e+00 0.00e+00 e 0 3017 3016 3015 0 15 1.219 2.439 42.979 1 ? 5.694e-01 0.00e+00 e 0 3012 3016 3015 0 16 1.220 2.747 42.979 1 ? 3.507e-01 0.00e+00 e 0 3012 3017 3015 0 17 1.485 1.239 42.979 1 ? 6.097e+00 0.00e+00 e 0 2709 2708 2707 0 18 1.241 1.486 42.979 1 ? 6.131e+00 0.00e+00 e 0 2708 2709 2707 0 19 0.836 1.486 42.979 1 ? 1.724e+00 0.00e+00 e 0 2713 2709 2707 0 20 5.048 1.485 42.979 1 ? 2.003e-01 0.00e+00 e 0 2706 2709 2707 0 21 0.874 1.741 41.228 1 ? 2.436e-01 0.00e+00 e 0 2114 2109 2107 0 22 1.548 1.740 41.228 1 ? 6.868e+00 0.00e+00 e 0 2108 2109 2107 0 23 1.732 1.552 41.228 1 ? 1.172e+01 0.00e+00 e 0 2109 2108 2107 0 24 3.112 2.924 38.601 1 ? 3.183e+01 0.00e+00 e 0 1409 1408 1407 0 25 1.033 2.111 35.975 1 ? 4.256e+00 0.00e+00 e 0 2610 2608 2607 0 26 4.531 2.117 35.975 1 ? 8.432e-01 0.00e+00 e 0 2606 2608 2607 0 27 4.210 2.215 34.223 1 ? 5.063e+00 0.00e+00 e 0 1306 1312 1311 0 28 1.962 2.217 34.223 1 ? 2.747e+01 0.00e+00 e 0 1308 1313 1311 0 29 1.404 3.403 32.472 1 ? 5.708e-01 0.00e+00 e 0 3507 2809 2807 0 30 2.936 3.391 32.472 1 ? 5.927e+00 0.00e+00 e 0 2808 2809 2807 0 31 3.385 2.942 32.472 1 ? 5.783e+00 0.00e+00 e 0 2809 2808 2807 0 32 2.053 2.535 32.472 1 ? 1.384e+00 0.00e+00 e 0 0 0 0 0 33 1.474 1.994 32.472 1 ? 1.173e+00 0.00e+00 e 0 2912 2908 2907 0 34 2.510 2.068 32.472 1 ? 1.188e+00 0.00e+00 e 0 0 0 0 0 35 2.486 1.994 32.472 1 ? 9.824e-01 0.00e+00 e 0 3016 2908 2907 0 36 4.407 1.996 32.472 1 ? 5.642e+00 0.00e+00 e 0 2906 2908 2907 0 37 3.927 2.097 32.472 1 ? 8.492e-01 0.00e+00 e 0 2006 2008 2007 0 38 1.436 1.698 30.721 1 ? 1.219e+01 0.00e+00 e 0 1013 1009 1007 0 39 3.116 1.694 30.721 1 ? 8.111e-01 0.00e+00 e 0 1017 1009 1007 0 40 4.174 1.704 30.721 1 ? 1.189e+00 0.00e+00 e 0 1006 1009 1007 0 41 4.241 1.957 30.721 1 ? 5.401e-01 0.00e+00 e 0 506 509 507 0 42 2.378 1.863 28.970 1 ? 5.754e+00 0.00e+00 e 0 4012 4009 4007 0 43 2.391 2.072 28.970 1 ? 1.160e+01 0.00e+00 e 0 0 0 0 0 44 4.205 1.917 28.970 1 ? 1.009e+01 0.00e+00 e 0 1306 1309 1307 0 45 4.196 1.994 29.846 1 ? 1.973e+01 0.00e+00 e 0 1706 1709 1707 0 46 3.110 1.432 27.219 1 ? 4.060e+00 0.00e+00 e 0 1017 1013 1011 0 47 4.166 1.435 27.219 1 ? 7.434e-01 0.00e+00 e 0 1006 1013 1011 0 48 4.405 1.560 27.219 1 ? 5.301e-01 0.00e+00 e 0 4306 6213 6211 0 49 2.294 2.078 27.219 1 ? 8.540e-02 0.00e+00 e 0 4109 4113 4111 0 50 1.720 1.216 26.344 1 ? 5.076e-01 0.00e+00 e 0 3009 3012 3011 0 51 1.931 1.540 27.219 1 ? 1.224e-01 0.00e+00 e 0 3913 6212 6211 0 52 1.328 1.212 26.344 1 ? 1.318e+00 0.00e+00 e 0 3013 3012 3011 0 53 1.215 1.318 26.344 1 ? 2.184e+00 0.00e+00 e 0 3012 3013 3011 0 54 1.241 0.777 23.717 1 ? 8.563e-01 0.00e+00 e 0 2708 2714 2719 0 55 1.609 0.774 23.717 1 ? 3.894e+00 0.00e+00 e 0 2712 2714 2719 0 56 1.597 0.839 22.842 1 ? 8.323e+00 0.00e+00 e 0 2108 2114 2119 0 57 4.172 0.840 22.842 1 ? 5.227e+00 0.00e+00 e 0 1806 2114 2119 0 58 4.423 0.775 23.717 1 ? 6.232e-01 0.00e+00 e 0 3607 2714 2719 0 59 5.056 0.774 23.717 1 ? 3.278e+00 0.00e+00 e 0 2706 2714 2719 0 60 0.501 1.034 21.091 1 ? 1.886e-01 0.00e+00 e 0 4610 2610 2615 0 4610 2610 2615 4609 2609 2611 4609 2610 2615 61 3.993 1.032 21.091 1 ? 8.250e-02 0.00e+00 e 0 6206 2610 2615 0 62 7.015 1.033 21.091 1 ? 9.770e-02 0.00e+00 e 0 6024 2610 2615 0 63 1.447 1.036 21.091 1 ? 8.820e-02 0.00e+00 e 0 3507 2610 2615 0 64 4.534 1.038 21.091 1 ? 1.231e+00 0.00e+00 e 0 2606 2609 2611 0 65 1.731 1.886 27.219 1 ? 1.559e+00 0.00e+00 e 0 3912 3913 3911 0 66 2.130 2.397 35.975 1 ? 9.515e+00 0.00e+00 e 0 7009 7013 7011 0 67 6.723 2.268 35.975 1 ? 6.590e-01 0.00e+00 e 0 6823 7012 7011 0 68 1.333 2.449 42.979 1 ? 5.198e-01 0.00e+00 e 0 3013 3016 3015 0 69 0.837 1.243 42.979 1 ? 1.147e+00 0.00e+00 e 0 2713 2708 2707 0 70 1.685 1.339 26.344 1 ? 7.095e-01 0.00e+00 e 0 3009 3013 3011 0 71 2.449 1.211 26.344 1 ? 3.038e-01 0.00e+00 e 0 3016 3012 3011 0 72 2.736 1.209 26.344 1 ? 2.948e-01 0.00e+00 e 0 3017 3012 3011 0 73 0.880 1.531 27.219 1 ? 5.300e+00 0.00e+00 e 0 0 0 0 0 74 4.065 3.697 45.605 1 ? 6.475e+00 0.00e+00 e 0 3207 3206 3205 0 75 4.944 3.917 45.605 1 ? 8.849e-01 0.00e+00 e 0 3806 2506 2505 0 76 0.903 3.939 63.991 1 ? 4.032e+00 0.00e+00 e 0 2010 2006 2005 0 77 2.092 3.938 63.991 1 ? 2.884e+00 0.00e+00 e 0 2008 2006 2005 0 78 1.973 3.999 50.858 1 ? 6.553e-01 0.00e+00 e 0 3112 3115 3104 0 79 1.720 3.992 50.858 1 ? 6.041e-01 0.00e+00 e 0 3009 3115 3104 0 80 2.343 3.771 50.858 1 ? 4.043e-01 0.00e+00 e 0 4109 4115 4104 0 81 4.183 1.751 41.228 1 ? 6.740e-02 0.00e+00 e 0 1806 2109 2107 0 82 2.916 3.113 38.601 1 ? 3.600e+01 0.00e+00 e 0 1408 1409 1407 0 83 7.104 2.934 38.601 1 ? 7.901e+00 0.00e+00 e 0 1416 1408 1407 0 84 7.116 3.113 38.601 1 ? 5.396e+00 0.00e+00 e 0 1416 1409 1407 0 85 4.550 2.940 38.601 1 ? 9.809e+00 0.00e+00 e 0 1406 1408 1407 0 86 4.566 3.112 38.601 1 ? 8.247e+00 0.00e+00 e 0 1406 1409 1407 0 87 0.914 2.944 27.219 1 ? 4.135e-01 0.00e+00 e 0 2010 1909 1907 0 88 4.159 0.909 24.593 1 ? 8.829e-01 0.00e+00 e 0 2407 3813 3815 0 89 2.111 1.043 21.091 1 ? 6.364e+00 0.00e+00 e 0 2608 2610 2615 0 90 0.519 2.108 30.721 1 ? 6.548e-01 0.00e+00 e 0 4610 4309 4307 0 91 2.383 2.137 28.970 1 ? 2.460e+01 0.00e+00 e 0 0 0 0 0 92 1.854 2.256 31.597 1 ? 8.942e+00 0.00e+00 e 0 3108 3109 3107 0 93 3.293 4.157 57.863 1 ? 4.752e+00 0.00e+00 e 0 0 0 0 0 94 1.431 2.942 32.472 1 ? 2.182e-01 0.00e+00 e 0 3507 2808 2807 0 95 0.838 4.532 59.614 1 ? 1.583e+00 0.00e+00 e 0 2713 2606 2605 0 96 2.268 4.244 55.236 1 ? 3.874e+00 0.00e+00 e 0 7012 7006 7005 0 97 1.132 1.818 27.219 1 ? 4.376e+00 0.00e+00 e 0 3714 3712 3711 0 98 1.557 2.093 30.721 1 ? 5.846e-01 0.00e+00 e 0 6213 4309 4307 0 99 2.362 4.485 55.236 1 ? 3.799e-01 0.00e+00 e 0 4012 4006 4005 0 100 1.722 2.748 42.979 1 ? 2.621e-01 0.00e+00 e 0 3009 3017 3015 0 101 1.320 2.746 42.979 1 ? 6.660e-01 0.00e+00 e 0 3013 3017 3015 0 102 1.724 2.460 42.979 1 ? 1.784e-01 0.00e+00 e 0 3008 3016 3015 0 103 1.479 5.055 52.610 1 ? 4.439e-01 0.00e+00 e 0 2709 2706 2705 0 104 4.142 0.777 23.717 1 ? 6.268e-01 0.00e+00 e 0 2806 2714 2719 0 105 4.132 3.388 32.472 1 ? 4.760e-01 0.00e+00 e 0 2806 2809 2807 0 106 5.050 1.257 42.979 1 ? 5.900e-01 0.00e+00 e 0 2706 2708 2707 0 107 1.452 0.772 23.717 1 ? 2.915e-01 0.00e+00 e 0 2709 2714 2719 0 108 4.164 1.546 41.228 1 ? 5.120e-02 0.00e+00 e 0 1806 2108 2107 0 109 3.937 2.061 16.713 1 ? 5.272e-01 0.00e+00 e 0 2406 2316 2317 0 110 5.069 4.124 45.605 1 ? 3.800e-02 0.00e+00 e 0 2706 3407 3405 0 111 1.879 1.034 21.091 1 ? 1.664e+00 0.00e+00 e 0 3913 2610 2615 0 112 2.113 4.533 59.614 1 ? 3.210e+00 0.00e+00 e 0 2608 2606 2605 0 113 3.911 4.527 59.614 1 ? 2.747e-01 0.00e+00 e 0 2506 2606 2605 0 114 4.428 5.046 53.485 1 ? 4.006e-01 0.00e+00 e 0 3607 2706 2705 0 115 1.488 4.410 63.116 1 ? 1.666e-01 0.00e+00 e 0 2912 2906 2905 0 116 2.004 4.410 63.116 1 ? 9.118e-01 0.00e+00 e 0 2908 2906 2905 0 117 2.057 4.510 55.236 1 ? 3.419e+00 0.00e+00 e 0 2308 2306 2305 0 118 2.576 4.521 55.236 1 ? 8.670e-01 0.00e+00 e 0 2313 2306 2305 0 119 2.207 4.515 55.236 1 ? 3.800e+00 0.00e+00 e 0 2309 2306 2305 0 120 2.198 2.607 32.472 1 ? 4.159e-01 0.00e+00 e 0 2309 2312 2311 0 121 2.054 2.607 32.472 1 ? 1.317e+00 0.00e+00 e 0 2308 2313 2311 0 122 0.898 2.088 32.472 1 ? 1.270e+01 0.00e+00 e 0 2010 2008 2007 0 123 3.933 0.931 21.091 1 ? 4.229e+00 0.00e+00 e 0 2006 2009 2011 0 124 2.096 1.989 32.472 1 ? 1.564e+01 0.00e+00 e 0 0 0 0 0 125 1.774 1.040 21.091 1 ? 1.421e-01 0.00e+00 e 0 3912 2610 2615 0 126 3.108 4.169 56.987 1 ? 8.558e-01 0.00e+00 e 0 1017 1006 1005 0 127 1.427 4.169 56.987 1 ? 6.088e+00 0.00e+00 e 0 1013 1006 1005 0 128 4.161 3.113 43.854 1 ? 3.327e-01 0.00e+00 e 0 1006 1017 1015 0 129 1.714 4.089 54.361 1 ? 6.593e-01 0.00e+00 e 0 3009 3006 3005 0 130 3.439 4.089 54.361 1 ? 2.857e+00 0.00e+00 e 0 3116 3006 3005 0 131 4.072 3.993 50.858 1 ? 6.064e+00 0.00e+00 e 0 3006 3115 3104 0 132 4.076 3.434 50.858 1 ? 7.302e+00 0.00e+00 e 0 3006 3116 3104 0 133 3.878 3.770 50.858 1 ? 9.800e+00 0.00e+00 e 0 4116 4115 4104 0 134 4.171 1.745 29.846 1 ? 4.530e-02 0.00e+00 e 0 4406 4412 4411 0 135 3.432 4.238 63.991 1 ? 2.545e-01 0.00e+00 e 0 3116 3106 3105 0 136 1.843 4.242 63.991 1 ? 2.111e+00 0.00e+00 e 0 3108 3106 3105 0 137 1.969 4.238 63.991 1 ? 1.932e+00 0.00e+00 e 0 3112 3106 3105 0 138 2.056 4.245 63.991 1 ? 1.126e+00 0.00e+00 e 0 3113 3106 3105 0 139 2.258 4.246 63.991 1 ? 3.245e+00 0.00e+00 e 0 3109 3106 3105 0 140 4.237 1.843 31.597 1 ? 3.738e+00 0.00e+00 e 0 3106 3108 3107 0 141 4.247 2.259 31.597 1 ? 3.011e+00 0.00e+00 e 0 3106 3109 3107 0 142 2.260 1.846 31.597 1 ? 1.123e+01 0.00e+00 e 0 3109 3108 3107 0 143 2.005 1.875 31.597 1 ? 4.848e+01 0.00e+00 e 0 0 0 0 0 144 2.059 2.258 31.597 1 ? 1.133e+01 0.00e+00 e 0 3113 3109 3107 0 145 3.439 1.840 31.597 1 ? 6.362e-01 0.00e+00 e 0 3116 3108 3107 0 146 3.445 2.264 31.597 1 ? 3.718e-01 0.00e+00 e 0 3116 3109 3107 0 147 1.862 2.137 29.846 1 ? -7.800e-03 0.00e+00 e 0 4308 4309 4307 0 148 2.216 1.924 28.970 1 ? 3.494e+01 0.00e+00 e 0 1313 1308 1307 0 149 2.224 1.989 28.970 1 ? 5.921e+01 0.00e+00 e 0 0 0 0 0 150 3.430 2.084 28.095 1 ? 1.656e+00 0.00e+00 e 0 3116 3113 3111 0 151 3.450 1.987 28.095 1 ? 5.501e-01 0.00e+00 e 0 3116 3112 3111 0 152 2.094 3.992 50.858 1 ? 3.725e-01 0.00e+00 e 0 3113 3115 3104 0 153 2.246 3.998 50.858 1 ? 1.838e-01 0.00e+00 e 0 3109 3115 3104 0 154 2.068 3.442 50.858 1 ? 5.170e-01 0.00e+00 e 0 3113 3116 3104 0 155 2.062 3.868 50.858 1 ? 1.474e+00 0.00e+00 e 0 4113 4116 4104 0 156 4.473 3.770 50.858 1 ? 5.397e+00 0.00e+00 e 0 4006 4115 4104 0 157 3.767 3.865 50.858 1 ? 9.622e+00 0.00e+00 e 0 4115 4116 4104 0 158 2.059 3.768 50.858 1 ? 6.205e+00 0.00e+00 e 0 4112 4115 4104 0 159 2.001 1.499 27.219 1 ? 7.940e+00 0.00e+00 e 0 2908 2912 2911 0 160 2.464 1.498 27.219 1 ? 3.245e+00 0.00e+00 e 0 3016 2912 2911 0 161 2.945 4.381 59.614 1 ? 4.454e+00 0.00e+00 e 0 1909 1906 1905 0 162 4.374 2.943 27.219 1 ? 3.836e+00 0.00e+00 e 0 1906 1909 1907 0 163 3.946 2.938 27.219 1 ? 5.230e-02 0.00e+00 e 0 0 1909 1907 0 164 4.518 2.562 29.846 1 ? 2.800e+00 0.00e+00 e 0 3306 3308 3307 0 165 3.040 2.560 29.846 1 ? 5.854e+00 0.00e+00 e 0 3309 3308 3307 0 166 1.698 3.049 29.846 1 ? 8.089e-01 0.00e+00 e 0 3008 3309 3307 0 167 2.557 3.042 29.846 1 ? 5.750e+00 0.00e+00 e 0 3308 3309 3307 0 168 4.511 3.054 29.846 1 ? 3.066e-01 0.00e+00 e 0 3306 3309 3307 0 169 4.627 2.741 38.601 1 ? 3.429e+00 0.00e+00 e 0 906 908 907 0 170 4.632 2.768 38.601 1 ? 3.417e+00 0.00e+00 e 0 906 909 907 0 171 3.921 4.457 44.730 1 ? 9.377e+00 0.00e+00 e 0 2506 2507 2505 0 172 1.416 4.300 52.610 1 ? 1.028e+01 0.00e+00 e 0 1607 1606 1605 0 173 4.304 1.420 19.340 1 ? 1.317e+01 0.00e+00 e 0 1606 1607 1608 0 174 4.459 3.918 44.730 1 ? 1.187e+01 0.00e+00 e 0 2507 2506 2505 0 175 3.911 4.120 46.481 1 ? 3.841e+01 0.00e+00 e 0 3406 3407 3405 0 176 0.879 3.902 44.730 1 ? 9.860e-02 0.00e+00 e 0 3813 2506 2505 0 177 0.865 4.124 45.605 1 ? 6.448e-01 0.00e+00 e 0 4709 5506 5505 0 178 2.023 2.269 36.850 1 ? 4.439e+01 0.00e+00 e 0 1808 1813 1811 0 179 2.023 2.268 35.975 1 ? 4.696e-01 0.00e+00 e 0 1809 1812 1811 0 180 2.261 1.966 30.721 1 ? 2.953e-01 0.00e+00 e 0 513 508 507 0 181 2.127 1.859 28.970 1 ? 2.113e+01 0.00e+00 e 0 0 0 0 0 182 2.214 4.198 56.112 1 ? 3.333e+00 0.00e+00 e 0 1312 1306 1305 0 183 1.927 4.202 56.112 1 ? 2.137e+01 0.00e+00 e 0 1309 1306 1305 0 184 2.939 4.542 57.863 1 ? 6.868e+00 0.00e+00 e 0 1408 1406 1405 0 185 3.103 4.534 57.863 1 ? 5.858e+00 0.00e+00 e 0 1409 1406 1405 0 186 7.098 4.536 57.863 1 ? 4.990e+00 0.00e+00 e 0 1123 1106 1105 0 187 1.233 0.848 25.468 1 ? 7.292e-01 0.00e+00 e 0 2708 2713 2715 0 188 2.309 4.155 57.863 1 ? 7.428e+00 0.00e+00 e 0 1713 1706 1705 0 189 2.470 4.164 57.863 1 ? 7.700e-02 0.00e+00 e 0 0 2806 2805 0 190 0.868 4.175 56.987 1 ? 9.730e+00 0.00e+00 e 0 2114 1806 1805 0 191 1.547 4.171 56.987 1 ? 8.570e-02 0.00e+00 e 0 2108 1806 1805 0 192 3.551 1.035 21.091 1 ? 8.354e-01 0.00e+00 e 0 3915 2610 2615 0 193 3.191 1.038 21.091 1 ? 6.580e-02 0.00e+00 e 0 6217 2610 2615 0 194 3.045 1.034 21.091 1 ? 9.268e-01 0.00e+00 e 0 6522 2610 2615 0 195 0.861 4.435 44.730 1 ? 5.920e-02 0.00e+00 e 0 3813 2507 2505 0 196 1.693 1.436 27.219 1 ? 1.284e+01 0.00e+00 e 0 1008 1012 1011 0 197 3.488 0.769 23.717 1 ? 2.601e-01 0.00e+00 e 0 3606 2714 2719 0 198 1.467 0.853 25.468 1 ? 1.133e+01 0.00e+00 e 0 2709 2713 2715 0 199 3.748 1.036 21.091 1 ? 8.747e-01 0.00e+00 e 0 3916 2610 2615 0 200 1.419 4.334 52.610 1 ? 5.180e+00 0.00e+00 e 0 7907 7906 7905 0 201 1.860 4.250 56.112 1 ? 8.473e-01 0.00e+00 e 0 7808 7806 7805 0 202 2.246 4.251 56.112 1 ? 1.115e+00 0.00e+00 e 0 7813 7806 7805 0 203 7.268 4.651 57.863 1 ? 2.450e-01 0.00e+00 e 0 7716 7706 7705 0 204 3.025 4.656 57.863 1 ? 1.526e+00 0.00e+00 e 0 7708 7706 7705 0 205 3.108 4.655 57.863 1 ? 1.179e+00 0.00e+00 e 0 7709 7706 7705 0 206 4.659 3.117 39.477 1 ? 4.824e-01 0.00e+00 e 0 7706 7709 7707 0 207 4.649 3.015 39.477 1 ? 2.205e-01 0.00e+00 e 0 7706 7708 7707 0 208 7.277 3.117 39.477 1 ? 3.122e-01 0.00e+00 e 0 7716 7709 7707 0 209 3.011 3.120 39.477 1 ? 7.572e+01 0.00e+00 e 0 7708 7709 7707 0 210 3.120 3.017 39.477 1 ? 2.935e+01 0.00e+00 e 0 7709 7708 7707 0 211 0.840 4.034 62.240 1 ? 3.226e+00 0.00e+00 e 0 7610 7606 7605 0 212 1.966 4.036 62.240 1 ? 1.694e+00 0.00e+00 e 0 7608 7606 7605 0 213 4.031 1.962 33.348 1 ? 4.027e-01 0.00e+00 e 0 7606 7608 7607 0 214 0.838 1.961 33.348 1 ? 3.672e+00 0.00e+00 e 0 7610 7608 7607 0 215 1.963 0.838 20.215 1 ? 5.953e+00 0.00e+00 e 0 7608 7609 7611 0 216 4.034 0.840 20.215 1 ? 5.224e+00 0.00e+00 e 0 7606 7609 7611 0 217 4.037 0.836 21.091 1 ? 6.561e+00 0.00e+00 e 0 7606 7610 7615 0 218 1.326 4.312 52.610 1 ? 7.497e+00 0.00e+00 e 0 7507 7506 7505 0 219 4.310 1.321 19.340 1 ? 6.420e+00 0.00e+00 e 0 7506 7507 7508 0 220 3.762 4.288 58.738 1 ? 6.604e+00 0.00e+00 e 0 7409 7406 7405 0 221 4.286 3.760 63.992 1 ? 1.955e+00 0.00e+00 e 0 7406 7409 7407 0 222 2.704 3.738 60.489 1 ? 2.137e+00 0.00e+00 e 0 7308 7306 7305 0 223 2.909 3.747 60.489 1 ? 1.679e+00 0.00e+00 e 0 7309 7306 7305 0 224 7.782 3.749 60.489 1 ? 2.760e+00 0.00e+00 e 0 6918 7306 7305 0 225 2.690 2.901 30.721 1 ? 5.495e+00 0.00e+00 e 0 7308 7309 7307 0 226 2.907 2.693 30.721 1 ? 6.019e+00 0.00e+00 e 0 7309 7308 7307 0 227 3.753 2.902 30.721 1 ? 4.077e-01 0.00e+00 e 0 7306 7309 7307 0 228 3.750 2.692 30.721 1 ? 6.591e-01 0.00e+00 e 0 7306 7308 7307 0 229 3.106 2.916 30.721 1 ? 2.510e-02 0.00e+00 e 0 6408 7309 7307 0 230 2.376 4.344 56.987 1 ? 4.104e+00 0.00e+00 e 0 7212 7206 7205 0 231 2.114 4.342 56.987 1 ? 5.518e+00 0.00e+00 e 0 7209 7206 7205 0 232 1.925 4.346 56.987 1 ? 3.188e+00 0.00e+00 e 0 7208 7206 7205 0 233 1.900 2.374 36.850 1 ? 9.202e+00 0.00e+00 e 0 7208 7213 7211 0 234 2.118 2.375 36.850 1 ? 1.564e+01 0.00e+00 e 0 7209 7213 7211 0 235 4.362 1.902 30.721 1 ? 4.489e+00 0.00e+00 e 0 7206 7208 7207 0 236 4.364 2.106 30.721 1 ? 1.037e+01 0.00e+00 e 0 7206 7209 7207 0 237 4.028 2.108 30.721 1 ? 7.900e-02 0.00e+00 e 0 6206 4309 4307 0 238 3.193 2.106 30.721 1 ? 9.648e-01 0.00e+00 e 0 6217 4309 4307 0 239 2.114 1.908 30.721 1 ? 6.464e+01 0.00e+00 e 0 7209 7208 7207 0 240 1.932 2.098 30.721 1 ? 1.154e+02 0.00e+00 e 0 7208 7209 7207 0 241 2.349 1.900 30.721 1 ? 2.213e+01 0.00e+00 e 0 7213 7208 7207 0 242 2.343 2.110 30.721 1 ? 3.236e+01 0.00e+00 e 0 7213 7209 7207 0 243 4.078 3.910 45.605 1 ? 2.174e+01 0.00e+00 e 0 7107 7106 7105 0 244 3.909 4.083 45.605 1 ? 1.930e+01 0.00e+00 e 0 7106 7107 7105 0 245 2.140 4.238 55.236 1 ? 1.007e+01 0.00e+00 e 0 7009 7006 7005 0 246 1.837 4.240 55.236 1 ? 4.549e+00 0.00e+00 e 0 7008 7006 7005 0 247 2.392 4.203 55.236 1 ? 7.300e-03 0.00e+00 e 0 7013 7006 7005 0 248 4.223 1.834 30.721 1 ? 4.417e+00 0.00e+00 e 0 7006 7008 7007 0 249 4.222 2.121 30.721 1 ? 3.293e+00 0.00e+00 e 0 7006 7009 7007 0 250 2.370 2.118 30.721 1 ? 4.932e+00 0.00e+00 e 0 7013 7009 7007 0 251 2.376 1.838 30.721 1 ? 1.057e+00 0.00e+00 e 0 7013 7008 7007 0 252 2.266 1.834 30.721 1 ? 1.683e+00 0.00e+00 e 0 7012 7008 7007 0 253 2.272 2.121 30.721 1 ? 3.497e+00 0.00e+00 e 0 7012 7009 7007 0 254 1.849 2.118 30.721 1 ? 3.140e+01 0.00e+00 e 0 7008 7009 7007 0 255 2.124 1.827 30.721 1 ? 1.722e+01 0.00e+00 e 0 7009 7008 7007 0 256 1.828 2.387 35.975 1 ? 5.884e+00 0.00e+00 e 0 7008 7013 7011 0 257 1.825 2.273 35.975 1 ? 2.367e+00 0.00e+00 e 0 7008 7012 7011 0 258 4.221 2.266 35.975 1 ? 1.122e+01 0.00e+00 e 0 7006 7012 7011 0 259 4.255 2.386 35.975 1 ? 4.225e+00 0.00e+00 e 0 7006 7013 7011 0 260 2.417 2.270 35.975 1 ? 8.070e-01 0.00e+00 e 0 7013 7012 7011 0 261 2.268 2.395 35.975 1 ? 5.286e+00 0.00e+00 e 0 7012 7013 7011 0 262 3.122 4.642 51.734 1 ? 4.133e+00 0.00e+00 e 0 6908 6906 6905 0 263 3.000 4.635 51.734 1 ? 3.317e+00 0.00e+00 e 0 6909 6906 6905 0 264 2.993 3.124 31.597 1 ? 1.242e+00 0.00e+00 e 0 6909 6908 6907 0 265 4.639 2.995 31.597 1 ? 2.539e+00 0.00e+00 e 0 6906 6909 6907 0 266 4.661 3.122 31.597 1 ? 2.901e+00 0.00e+00 e 0 6906 6908 6907 0 267 3.124 2.991 31.597 1 ? 3.071e+00 0.00e+00 e 0 6908 6909 6907 0 268 4.533 2.962 38.601 1 ? 4.571e+00 0.00e+00 e 0 1106 1108 1107 0 269 2.945 3.073 38.601 1 ? 2.239e+01 0.00e+00 e 0 1108 1109 1107 0 270 3.068 2.961 38.601 1 ? 1.721e+01 0.00e+00 e 0 1109 1108 1107 0 271 7.087 2.954 38.601 1 ? 5.147e+00 0.00e+00 e 0 1116 1108 1107 0 272 7.081 3.068 38.601 1 ? 2.978e+00 0.00e+00 e 0 1116 1109 1107 0 273 4.528 3.072 38.601 1 ? 3.514e+00 0.00e+00 e 0 1106 1109 1107 0 274 1.612 4.168 52.610 1 ? 6.487e+00 0.00e+00 e 0 6707 6706 6705 0 275 2.439 4.169 52.610 1 ? 4.477e-01 0.00e+00 e 0 6008 6706 6705 0 276 5.189 4.166 52.610 1 ? 1.680e+00 0.00e+00 e 0 6006 6706 6705 0 277 7.278 4.168 52.610 1 ? 2.444e+00 0.00e+00 e 0 5812 6706 6705 0 278 2.397 1.609 18.464 1 ? 5.485e-01 0.00e+00 e 0 6008 6707 6708 0 279 4.166 1.613 18.464 1 ? 6.370e+00 0.00e+00 e 0 6706 6707 6708 0 280 5.194 1.614 18.464 1 ? 5.189e-01 0.00e+00 e 0 6006 6707 6708 0 281 7.281 1.610 18.464 1 ? 4.292e+00 0.00e+00 e 0 5812 6707 6708 0 282 2.377 4.707 55.236 1 ? 3.509e+00 0.00e+00 e 0 6608 6606 6605 0 283 2.442 4.701 55.236 1 ? 6.310e-01 0.00e+00 e 0 6613 6606 6605 0 284 1.483 4.701 55.236 1 ? 4.686e-01 0.00e+00 e 0 6513 6606 6605 0 285 3.019 4.701 55.236 1 ? 1.144e-01 0.00e+00 e 0 6522 6606 6605 0 286 2.461 2.394 31.597 1 ? 1.252e+01 0.00e+00 e 0 6612 6608 6607 0 287 6.997 4.187 58.738 1 ? 3.758e+00 0.00e+00 e 0 6024 6506 6505 0 288 1.470 4.190 58.738 1 ? 5.864e-01 0.00e+00 e 0 6513 6506 6505 0 289 4.182 1.754 28.970 1 ? 1.601e-01 0.00e+00 e 0 6506 6509 6507 0 290 1.419 1.760 28.970 1 ? 2.513e+00 0.00e+00 e 0 6512 6509 6507 0 291 1.629 1.761 28.970 1 ? 1.087e+01 0.00e+00 e 0 6508 6509 6507 0 292 1.766 1.630 28.970 1 ? 1.519e+01 0.00e+00 e 0 6509 6508 6507 0 293 1.415 1.628 28.970 1 ? 5.222e+00 0.00e+00 e 0 6513 6508 6507 0 294 3.044 1.756 28.970 1 ? 2.349e+00 0.00e+00 e 0 6522 6509 6507 0 295 3.057 1.651 28.970 1 ? 8.499e-01 0.00e+00 e 0 6522 6508 6507 0 296 4.059 1.748 28.970 1 ? 1.217e+00 0.00e+00 e 0 3006 3009 3007 0 297 2.039 1.751 28.970 1 ? 9.981e-01 0.00e+00 e 0 2308 6509 6507 0 298 4.180 1.450 25.468 1 ? 1.547e-01 0.00e+00 e 0 6506 6513 6511 0 299 1.762 1.445 25.468 1 ? 4.538e-01 0.00e+00 e 0 6509 6513 6511 0 300 1.620 1.443 25.468 1 ? 2.752e+00 0.00e+00 e 0 6508 6513 6511 0 301 1.624 1.401 25.468 1 ? 8.975e-01 0.00e+00 e 0 6508 6512 6511 0 302 1.773 1.399 25.468 1 ? 3.468e-01 0.00e+00 e 0 6509 6512 6511 0 303 4.420 1.392 25.468 1 ? 3.698e-01 0.00e+00 e 0 6306 6512 6511 0 304 1.760 3.054 42.979 1 ? 2.702e-01 0.00e+00 e 0 6509 6522 6519 0 305 1.611 3.042 42.979 1 ? 2.741e-01 0.00e+00 e 0 6508 6522 6519 0 306 1.413 3.048 42.979 1 ? 5.890e-01 0.00e+00 e 0 6512 6522 6519 0 307 3.126 4.962 58.738 1 ? 4.912e+00 0.00e+00 e 0 6408 6406 6405 0 308 3.415 4.962 58.738 1 ? 4.460e+00 0.00e+00 e 0 6409 6406 6405 0 309 4.950 3.115 32.472 1 ? 2.810e+00 0.00e+00 e 0 6406 6408 6407 0 310 4.958 3.419 32.472 1 ? 3.494e+00 0.00e+00 e 0 6406 6409 6407 0 311 3.114 3.411 32.472 1 ? 4.861e+00 0.00e+00 e 0 6408 6409 6407 0 312 3.416 3.121 32.472 1 ? 4.964e+00 0.00e+00 e 0 6409 6408 6407 0 313 2.916 3.443 32.472 1 ? 4.635e+00 0.00e+00 e 0 7309 6409 6407 0 314 2.062 4.394 58.738 1 ? 2.032e+00 0.00e+00 e 0 2308 6306 6305 0 315 2.221 4.390 58.738 1 ? 5.330e+00 0.00e+00 e 0 2309 6306 6305 0 316 2.282 4.390 58.738 1 ? 5.424e-01 0.00e+00 e 0 6309 6306 6305 0 317 4.403 2.327 35.975 1 ? 3.853e+00 0.00e+00 e 0 6306 6313 6311 0 318 7.012 4.023 59.614 1 ? 1.014e+00 0.00e+00 e 0 6024 6206 6205 0 319 2.122 4.023 59.614 1 ? 5.430e-02 0.00e+00 e 0 4309 6206 6205 0 320 1.898 4.017 59.614 1 ? 2.000e-02 0.00e+00 e 0 4308 6206 6205 0 321 1.812 4.014 59.614 1 ? 5.809e-01 0.00e+00 e 0 6209 6206 6205 0 322 1.546 4.021 59.614 1 ? 5.958e-01 0.00e+00 e 0 6212 6206 6205 0 323 1.057 4.027 59.614 1 ? 1.346e-01 0.00e+00 e 0 2610 6206 6205 0 324 0.506 4.027 59.614 1 ? 3.356e-01 0.00e+00 e 0 4610 6206 6205 0 325 0.498 1.786 30.721 1 ? 4.569e-01 0.00e+00 e 0 4610 6208 6207 0 326 0.500 1.815 30.721 1 ? 5.539e-01 0.00e+00 e 0 4610 6208 6207 0 327 1.576 1.787 30.721 1 ? 6.851e-01 0.00e+00 e 0 6212 6208 6207 0 328 1.575 1.817 30.721 1 ? 6.314e-01 0.00e+00 e 0 6213 6209 6207 0 329 4.046 1.560 27.219 1 ? 5.403e-01 0.00e+00 e 0 6206 6212 6211 0 330 2.107 1.557 27.219 1 ? 8.211e-01 0.00e+00 e 0 4309 6213 6211 0 331 1.907 1.555 27.219 1 ? 1.051e-01 0.00e+00 e 0 4308 6213 6211 0 332 1.528 3.227 43.854 1 ? 5.528e-01 0.00e+00 e 0 6212 6216 6215 0 333 1.556 3.154 43.854 1 ? 4.337e-01 0.00e+00 e 0 6213 6217 6215 0 334 1.780 3.165 43.854 1 ? 8.218e-01 0.00e+00 e 0 6208 6217 6215 0 335 1.913 3.157 43.854 1 ? 2.171e+00 0.00e+00 e 0 3913 6217 6215 0 336 0.504 3.160 43.854 1 ? 3.270e-01 0.00e+00 e 0 4610 6217 6215 0 337 0.505 3.238 43.854 1 ? 1.589e+00 0.00e+00 e 0 4610 6216 6215 0 338 3.546 3.231 43.854 1 ? 5.638e+00 0.00e+00 e 0 4416 4417 4415 0 339 1.910 3.228 43.854 1 ? 5.879e+00 0.00e+00 e 0 3913 6216 6215 0 340 6.714 2.530 32.472 1 ? 1.622e+00 0.00e+00 e 0 6816 6108 6107 0 341 6.704 3.693 32.472 1 ? 1.585e+00 0.00e+00 e 0 6816 6109 6107 0 342 4.744 2.517 32.472 1 ? 5.131e-01 0.00e+00 e 0 6106 6108 6107 0 343 4.744 3.689 32.472 1 ? 1.661e+00 0.00e+00 e 0 6106 6109 6107 0 344 3.697 2.510 32.472 1 ? 1.514e-01 0.00e+00 e 0 6109 6108 6107 0 345 2.510 3.692 32.472 1 ? 4.478e+00 0.00e+00 e 0 6108 6109 6107 0 346 1.574 5.189 54.361 1 ? 1.243e-01 0.00e+00 e 0 6707 6006 6005 0 347 2.425 5.194 54.361 1 ? 1.994e+00 0.00e+00 e 0 6008 6006 6005 0 348 2.711 5.199 54.361 1 ? 2.399e+00 0.00e+00 e 0 6009 6006 6005 0 349 4.167 5.193 54.361 1 ? 1.847e+00 0.00e+00 e 0 6706 6006 6005 0 350 6.987 5.180 54.361 1 ? 2.881e-01 0.00e+00 e 0 6016 6006 6005 0 351 2.441 2.738 42.103 1 ? 1.051e+01 0.00e+00 e 0 6008 6009 6007 0 352 2.735 2.439 42.103 1 ? 9.015e+00 0.00e+00 e 0 6009 6008 6007 0 353 5.199 2.716 42.103 1 ? 1.475e+00 0.00e+00 e 0 6006 6009 6007 0 354 6.994 2.696 42.103 1 ? 2.099e+00 0.00e+00 e 0 6024 6009 6007 0 355 7.024 2.437 42.103 1 ? 1.247e+00 0.00e+00 e 0 6016 6008 6007 0 356 5.186 2.412 42.103 1 ? 1.209e+00 0.00e+00 e 0 6006 6008 6007 0 357 4.868 5.482 49.983 1 ? 4.972e+00 0.00e+00 e 0 4706 5906 5905 0 358 1.089 5.482 49.983 1 ? 5.319e+00 0.00e+00 e 0 5907 5906 5905 0 359 0.887 5.476 49.983 1 ? 2.957e-01 0.00e+00 e 0 4709 5906 5905 0 360 0.504 1.088 19.340 1 ? 7.095e-01 0.00e+00 e 0 4609 5907 5908 0 361 0.867 1.084 19.340 1 ? 3.435e-01 0.00e+00 e 0 4709 5907 5908 0 362 2.236 1.088 19.340 1 ? 4.074e+00 0.00e+00 e 0 4522 5907 5908 0 363 2.446 1.085 19.340 1 ? 4.977e-01 0.00e+00 e 0 6008 5907 5908 0 364 3.722 1.087 19.340 1 ? 3.953e-01 0.00e+00 e 0 4708 5907 5908 0 365 4.026 1.091 19.340 1 ? 2.193e-01 0.00e+00 e 0 4506 5907 5908 0 366 4.859 1.084 19.340 1 ? 2.937e+00 0.00e+00 e 0 4706 5907 5908 0 367 5.484 1.087 19.340 1 ? 5.095e+00 0.00e+00 e 0 5906 5907 5908 0 368 6.977 1.085 19.340 1 ? 5.184e-01 0.00e+00 e 0 6016 5907 5908 0 369 3.097 4.618 58.738 1 ? 3.675e+00 0.00e+00 e 0 5808 5806 5805 0 370 3.520 4.626 58.738 1 ? 2.234e+00 0.00e+00 e 0 5809 5806 5805 0 371 7.318 4.620 58.738 1 ? 1.232e-01 0.00e+00 e 0 5816 5806 5805 0 372 7.300 3.040 41.228 1 ? 8.368e-01 0.00e+00 e 0 5824 5808 5807 0 373 3.521 3.067 41.228 1 ? 4.659e+00 0.00e+00 e 0 5809 5808 5807 0 374 3.060 3.523 41.228 1 ? 5.197e+00 0.00e+00 e 0 5808 5809 5807 0 375 4.631 3.509 41.228 1 ? 2.630e-01 0.00e+00 e 0 5806 5809 5807 0 376 4.306 3.661 45.605 1 ? 1.133e+01 0.00e+00 e 0 5707 5706 5705 0 377 3.658 4.313 45.605 1 ? 1.054e+01 0.00e+00 e 0 5706 5707 5705 0 378 3.028 4.919 59.614 1 ? 3.495e+00 0.00e+00 e 0 5608 5606 5605 0 379 3.186 4.924 59.614 1 ? 3.820e+00 0.00e+00 e 0 5609 5606 5605 0 380 4.907 3.014 32.472 1 ? 1.660e+00 0.00e+00 e 0 5606 5608 5607 0 381 4.916 3.171 32.472 1 ? 3.255e+00 0.00e+00 e 0 5606 5609 5607 0 382 3.167 3.015 32.472 1 ? 1.085e+01 0.00e+00 e 0 5609 5608 5607 0 383 3.020 3.182 32.472 1 ? 1.001e+01 0.00e+00 e 0 5608 5609 5607 0 384 1.239 5.056 52.610 1 ? 1.746e+00 0.00e+00 e 0 2708 2706 2705 0 385 0.872 4.408 55.236 1 ? 4.840e+00 0.00e+00 e 0 5414 5406 5405 0 386 1.510 4.407 55.236 1 ? 3.986e+00 0.00e+00 e 0 5408 5406 5405 0 387 4.375 1.650 42.979 1 ? 3.268e-01 0.00e+00 e 0 5406 5409 5407 0 388 1.515 1.652 42.979 1 ? 1.467e+01 0.00e+00 e 0 5408 5409 5407 0 389 0.896 1.654 42.979 1 ? 6.004e+00 0.00e+00 e 0 5414 5409 5407 0 390 4.410 1.624 27.219 1 ? 2.582e-01 0.00e+00 e 0 5406 5412 5411 0 391 0.836 1.623 27.219 1 ? 8.932e+00 0.00e+00 e 0 5414 5412 5411 0 392 1.542 0.863 22.842 1 ? 1.005e+01 0.00e+00 e 0 5408 5414 5419 0 393 1.621 0.863 22.842 1 ? 9.601e+00 0.00e+00 e 0 5412 5414 5419 0 394 4.404 0.868 22.842 1 ? 6.547e+00 0.00e+00 e 0 5406 5414 5419 0 395 1.644 0.910 24.593 1 ? 2.513e+00 0.00e+00 e 0 5412 5413 5415 0 396 1.549 0.910 24.593 1 ? 4.071e+00 0.00e+00 e 0 5408 5413 5415 0 397 3.813 4.109 45.605 1 ? 2.343e+01 0.00e+00 e 0 5306 5307 5305 0 398 2.922 4.576 53.485 1 ? 5.357e+00 0.00e+00 e 0 5209 5206 5205 0 399 2.850 4.576 53.485 1 ? 5.247e+00 0.00e+00 e 0 5208 5206 5205 0 400 4.580 2.840 37.726 1 ? 3.208e+00 0.00e+00 e 0 5206 5208 5207 0 401 4.570 2.934 37.726 1 ? 7.005e+00 0.00e+00 e 0 5206 5209 5207 0 402 2.823 2.932 37.726 1 ? 2.757e+01 0.00e+00 e 0 5208 5209 5207 0 403 2.930 2.841 37.726 1 ? 2.767e+01 0.00e+00 e 0 5209 5208 5207 0 404 0.791 5.058 52.610 1 ? 3.773e+00 0.00e+00 e 0 2714 2706 2705 0 405 4.118 3.905 46.481 1 ? 2.826e+01 0.00e+00 e 0 3407 3406 3405 0 406 3.436 3.997 50.858 1 ? 4.535e+00 0.00e+00 e 0 3116 3115 3104 0 407 4.002 3.432 50.858 1 ? 5.609e+00 0.00e+00 e 0 3115 3116 3104 0 408 3.897 4.116 44.730 1 ? 3.205e+01 0.00e+00 e 0 5006 5007 5005 0 409 4.120 3.901 44.730 1 ? 2.670e+01 0.00e+00 e 0 5007 5006 5005 0 410 4.618 4.111 45.605 1 ? 4.458e+00 0.00e+00 e 0 4906 5507 5505 0 411 4.110 4.624 56.112 1 ? -6.205e+00 0.00e+00 e 0 5507 4906 4905 0 412 2.150 4.627 56.112 1 ? 2.816e-01 0.00e+00 e 0 4912 4906 4905 0 413 1.972 4.625 56.112 1 ? 3.201e+00 0.00e+00 e 0 4909 4906 4905 0 414 4.625 1.938 31.597 1 ? 6.618e-01 0.00e+00 e 0 4906 4908 4907 0 415 4.628 2.004 31.597 1 ? 5.831e+00 0.00e+00 e 0 4906 4909 4907 0 416 4.610 2.131 35.099 1 ? 1.956e+00 0.00e+00 e 0 4906 4912 4911 0 417 1.959 2.131 35.099 1 ? 7.444e+00 0.00e+00 e 0 4908 4913 4911 0 418 0.887 2.131 35.099 1 ? 6.286e-01 0.00e+00 e 0 4709 4912 4911 0 419 3.491 4.578 59.614 1 ? 6.010e-01 0.00e+00 e 0 4809 4806 4805 0 420 3.133 4.579 59.614 1 ? 1.061e+00 0.00e+00 e 0 4808 4806 4805 0 421 1.138 4.578 59.614 1 ? 5.849e+00 0.00e+00 e 0 3713 4806 4805 0 422 0.868 4.577 59.614 1 ? 4.669e-01 0.00e+00 e 0 4709 4806 4805 0 423 1.102 3.158 28.970 1 ? 2.338e-01 0.00e+00 e 0 3713 4808 4807 0 424 3.502 3.140 28.970 1 ? 5.848e+00 0.00e+00 e 0 4809 4808 4807 0 425 3.134 3.493 28.970 1 ? 5.537e+00 0.00e+00 e 0 4808 4809 4807 0 426 4.587 3.494 28.970 1 ? 2.129e+00 0.00e+00 e 0 4806 4809 4807 0 427 4.579 3.152 28.970 1 ? 8.881e-01 0.00e+00 e 0 4806 4808 4807 0 428 5.482 4.863 61.365 1 ? 4.248e+00 0.00e+00 e 0 5906 4706 4705 0 429 3.728 4.867 61.365 1 ? 2.153e-01 0.00e+00 e 0 4708 4706 4705 0 430 1.088 4.862 61.365 1 ? 1.337e+00 0.00e+00 e 0 5907 4706 4705 0 431 0.868 4.864 61.365 1 ? 1.887e+00 0.00e+00 e 0 4709 4706 4705 0 432 4.875 3.721 69.245 1 ? 6.933e-01 0.00e+00 e 0 4706 4708 4707 0 433 2.154 3.725 69.245 1 ? 3.606e-01 0.00e+00 e 0 4913 4708 4707 0 434 1.939 3.716 69.245 1 ? 1.827e-01 0.00e+00 e 0 4908 4708 4707 0 435 0.880 3.726 69.245 1 ? 7.379e+00 0.00e+00 e 0 4709 4708 4707 0 436 5.494 0.879 21.091 1 ? 1.308e+00 0.00e+00 e 0 5906 4709 4712 0 437 4.864 0.882 21.091 1 ? 9.605e-01 0.00e+00 e 0 4706 4709 4712 0 438 3.720 0.880 21.091 1 ? 6.851e+00 0.00e+00 e 0 4708 4709 4712 0 439 0.164 3.875 60.489 1 ? 4.087e-01 0.00e+00 e 0 4608 4606 4605 0 440 0.501 3.870 60.489 1 ? 7.092e+00 0.00e+00 e 0 4609 4606 4605 0 441 0.498 0.171 32.472 1 ? 8.369e+00 0.00e+00 e 0 4610 4608 4607 0 442 3.858 0.152 32.472 1 ? 4.093e-01 0.00e+00 e 0 4606 4608 4607 0 443 5.492 0.152 32.472 1 ? 2.489e-01 0.00e+00 e 0 5906 4608 4607 0 444 0.167 0.501 21.091 1 ? 3.763e+00 0.00e+00 e 0 4608 4610 4615 0 445 1.037 0.501 21.091 1 ? 9.772e-01 0.00e+00 e 0 2610 4610 4615 0 446 1.763 0.503 21.091 1 ? 1.313e+00 0.00e+00 e 0 3912 4610 4615 0 447 1.912 0.506 21.091 1 ? 4.287e-01 0.00e+00 e 0 3913 4610 4615 0 448 2.089 0.502 21.091 1 ? 1.479e+00 0.00e+00 e 0 3908 4610 4615 0 449 2.234 0.503 21.091 1 ? 3.520e-01 0.00e+00 e 0 3909 4610 4615 0 450 3.872 0.503 21.091 1 ? 2.257e+00 0.00e+00 e 0 4606 4610 4615 0 451 4.026 0.504 21.091 1 ? 3.538e-01 0.00e+00 e 0 6206 4610 4615 0 452 7.002 0.500 21.091 1 ? 3.637e-01 0.00e+00 e 0 6024 4610 4615 0 453 0.163 0.502 23.717 1 ? 3.508e+00 0.00e+00 e 0 4608 4609 4611 0 454 1.100 0.502 23.717 1 ? 6.800e-02 0.00e+00 e 0 5907 4609 4611 0 455 1.434 0.502 23.717 1 ? 3.636e-01 0.00e+00 e 0 3507 4609 4611 0 456 1.778 0.508 23.717 1 ? 2.207e+00 0.00e+00 e 0 3912 4609 4611 0 457 3.868 0.502 23.717 1 ? 2.835e+00 0.00e+00 e 0 4606 4609 4611 0 458 7.073 0.500 23.717 1 ? 2.717e+00 0.00e+00 e 0 6012 4609 4611 0 459 -0.013 3.980 56.112 1 ? 6.824e-01 0.00e+00 e 0 4512 4506 4505 0 460 0.501 3.979 56.112 1 ? 3.349e+00 0.00e+00 e 0 4509 4506 4505 0 461 6.528 3.982 56.112 1 ? 1.821e-01 0.00e+00 e 0 6812 4506 4505 0 462 6.702 3.987 56.112 1 ? 6.160e-01 0.00e+00 e 0 6816 4506 4505 0 463 1.351 0.463 32.472 1 ? 7.234e-01 0.00e+00 e 0 4508 4509 4507 0 464 0.492 1.343 32.472 1 ? 3.677e+00 0.00e+00 e 0 4509 4508 4507 0 465 -0.010 0.480 32.472 1 ? 1.804e-01 0.00e+00 e 0 4512 4509 4507 0 466 0.545 -0.012 24.593 1 ? 1.458e+00 0.00e+00 e 0 4513 4512 4511 0 467 -0.003 0.537 24.593 1 ? 1.020e+00 0.00e+00 e 0 4512 4513 4511 0 468 2.211 -0.006 24.593 1 ? 3.430e-01 0.00e+00 e 0 4522 4512 4511 0 469 2.254 0.544 24.593 1 ? 5.978e-01 0.00e+00 e 0 4522 4513 4511 0 470 3.987 0.523 24.593 1 ? 3.098e-01 0.00e+00 e 0 4506 4513 4511 0 471 2.229 0.792 28.970 1 ? 4.066e-01 0.00e+00 e 0 4522 4516 4515 0 472 2.206 0.955 28.970 1 ? 6.650e-01 0.00e+00 e 0 4522 4517 4515 0 473 0.951 0.774 28.970 1 ? 6.337e+00 0.00e+00 e 0 4517 4516 4515 0 474 0.774 0.947 28.970 1 ? 5.038e+00 0.00e+00 e 0 4516 4517 4515 0 475 0.520 0.778 28.970 1 ? 2.332e+00 0.00e+00 e 0 4513 4516 4515 0 476 0.531 0.952 28.970 1 ? 2.416e+00 0.00e+00 e 0 4513 4517 4515 0 477 -0.013 0.945 28.970 1 ? 4.536e-01 0.00e+00 e 0 4512 4517 4515 0 478 -0.024 0.778 28.970 1 ? 2.869e-01 0.00e+00 e 0 4512 4516 4515 0 479 -0.002 2.218 41.228 1 ? 5.490e-01 0.00e+00 e 0 4512 4522 4519 0 480 0.526 2.215 41.228 1 ? 1.875e+00 0.00e+00 e 0 4513 4522 4519 0 481 0.758 2.225 41.228 1 ? 6.190e-01 0.00e+00 e 0 4516 4522 4519 0 482 0.923 2.213 41.228 1 ? 1.484e+00 0.00e+00 e 0 4517 4522 4519 0 483 1.083 2.219 41.228 1 ? 1.613e+00 0.00e+00 e 0 5907 4522 4519 0 484 1.342 2.216 41.228 1 ? 1.387e-01 0.00e+00 e 0 4508 4522 4519 0 485 3.244 4.204 57.863 1 ? 7.600e-02 0.00e+00 e 0 4417 4406 4405 0 486 1.751 4.208 57.863 1 ? 9.120e-02 0.00e+00 e 0 4413 4406 4405 0 487 2.058 4.211 57.863 1 ? 1.319e+00 0.00e+00 e 0 4409 4406 4405 0 488 1.931 4.210 57.863 1 ? 9.980e-01 0.00e+00 e 0 4308 4406 4405 0 489 2.063 1.744 29.846 1 ? 4.064e+00 0.00e+00 e 0 4409 4413 4411 0 490 4.210 3.232 43.854 1 ? 7.426e-01 0.00e+00 e 0 4406 4417 4415 0 491 2.070 3.227 43.854 1 ? 3.898e+00 0.00e+00 e 0 4409 4417 4415 0 492 1.758 3.233 43.854 1 ? 8.867e-01 0.00e+00 e 0 4412 4417 4415 0 493 2.763 4.457 54.361 1 ? 7.485e+00 0.00e+00 e 0 4209 4206 4205 0 494 4.451 2.803 40.352 1 ? 3.272e+00 0.00e+00 e 0 4206 4209 4207 0 495 4.455 2.736 40.352 1 ? 3.886e+00 0.00e+00 e 0 4206 4208 4207 0 496 2.731 2.804 40.352 1 ? 2.747e+01 0.00e+00 e 0 4208 4209 4207 0 497 2.800 2.736 40.352 1 ? 3.812e+01 0.00e+00 e 0 4209 4208 4207 0 498 1.926 2.316 32.472 1 ? 2.510e+01 0.00e+00 e 0 4108 4109 4107 0 499 2.046 2.317 32.472 1 ? 1.373e+01 0.00e+00 e 0 4113 4109 4107 0 500 2.311 1.926 32.472 1 ? 7.910e+00 0.00e+00 e 0 4109 4108 4107 0 501 3.874 2.322 32.472 1 ? 1.031e+00 0.00e+00 e 0 4106 4109 4107 0 502 2.046 1.912 32.472 1 ? 3.476e+01 0.00e+00 e 0 4113 4108 4107 0 503 4.351 2.315 32.472 1 ? 4.285e+00 0.00e+00 e 0 0 4109 4107 0 504 4.343 1.926 32.472 1 ? 1.173e+00 0.00e+00 e 0 0 4108 4107 0 505 3.782 2.068 27.219 1 ? 4.773e+00 0.00e+00 e 0 4115 4112 4111 0 506 3.822 3.626 50.858 1 ? 1.154e+00 0.00e+00 e 0 2916 2915 2904 0 507 3.633 3.813 50.858 1 ? 1.819e+00 0.00e+00 e 0 2915 2916 2904 0 508 2.308 4.417 55.236 1 ? 2.244e+00 0.00e+00 e 0 4312 4306 4305 0 509 2.106 4.420 55.236 1 ? 3.698e+00 0.00e+00 e 0 4309 4306 4305 0 510 1.885 4.419 55.236 1 ? 3.819e+00 0.00e+00 e 0 4308 4306 4305 0 511 2.122 1.898 29.846 1 ? 2.988e+02 0.00e+00 e 0 4309 4308 4307 0 512 2.349 1.896 29.846 1 ? 1.777e+01 0.00e+00 e 0 4313 4308 4307 0 513 4.387 1.885 29.846 1 ? 6.704e+00 0.00e+00 e 0 4306 4308 4307 0 514 1.886 2.324 33.348 1 ? 1.854e-01 0.00e+00 e 0 4308 0 4311 0 515 2.104 2.324 33.348 1 ? 2.029e-01 0.00e+00 e 0 4309 4313 4311 0 516 4.426 2.325 33.348 1 ? 2.693e+00 0.00e+00 e 0 4306 4312 4311 0 517 3.783 4.479 55.236 1 ? 6.181e+00 0.00e+00 e 0 4115 4006 4005 0 518 3.852 4.479 55.236 1 ? 5.779e+00 0.00e+00 e 0 4116 4006 4005 0 519 1.865 4.480 55.236 1 ? 1.795e+00 0.00e+00 e 0 4009 4006 4005 0 520 2.041 4.600 62.240 1 ? 2.080e+00 0.00e+00 e 0 3908 3906 3905 0 521 2.235 4.601 62.240 1 ? 2.369e+00 0.00e+00 e 0 3909 3906 3905 0 522 2.020 2.225 32.472 1 ? 7.357e+01 0.00e+00 e 0 3908 3909 3907 0 523 1.921 2.225 32.472 1 ? 3.709e+00 0.00e+00 e 0 3913 3909 3907 0 524 4.602 2.229 32.472 1 ? 3.286e+00 0.00e+00 e 0 3906 3909 3907 0 525 4.447 2.228 32.472 1 ? 3.455e-01 0.00e+00 e 0 2306 2309 2307 0 526 4.613 2.036 32.472 1 ? 3.276e+00 0.00e+00 e 0 3906 3908 3907 0 527 2.220 2.046 32.472 1 ? 1.189e+01 0.00e+00 e 0 3909 3908 3907 0 528 1.884 2.050 32.472 1 ? 2.749e+00 0.00e+00 e 0 3913 3908 3907 0 529 4.445 2.038 32.472 1 ? 6.643e-01 0.00e+00 e 0 2306 2308 2307 0 530 0.501 2.221 32.472 1 ? 3.472e-01 0.00e+00 e 0 4609 3909 3907 0 531 4.196 2.042 32.472 1 ? 4.970e-01 0.00e+00 e 0 4406 4409 4407 0 532 1.740 2.055 32.472 1 ? 6.290e-02 0.00e+00 e 0 4412 4409 4407 0 533 3.765 1.730 27.219 1 ? 1.473e+00 0.00e+00 e 0 3916 3912 3911 0 534 3.573 1.733 27.219 1 ? 1.599e+00 0.00e+00 e 0 3915 3912 3911 0 535 3.778 1.892 27.219 1 ? 1.827e+00 0.00e+00 e 0 3916 3913 3911 0 536 3.573 1.885 27.219 1 ? 1.147e+00 0.00e+00 e 0 3915 3913 3911 0 537 2.039 1.889 27.219 1 ? 3.676e-01 0.00e+00 e 0 3908 3913 3911 0 538 2.038 1.727 27.219 1 ? 1.951e+00 0.00e+00 e 0 3908 3912 3911 0 539 2.235 1.723 27.219 1 ? 1.350e+00 0.00e+00 e 0 3909 3912 3911 0 540 1.894 1.729 27.219 1 ? 1.061e+01 0.00e+00 e 0 3913 3912 3911 0 541 1.034 1.736 27.219 1 ? 4.780e-02 0.00e+00 e 0 2610 3912 3911 0 542 1.036 1.880 27.219 1 ? 4.591e-01 0.00e+00 e 0 2610 3913 3911 0 543 0.511 1.884 27.219 1 ? 1.278e+00 0.00e+00 e 0 4610 3913 3911 0 544 0.492 1.724 27.219 1 ? 1.800e+00 0.00e+00 e 0 4609 3912 3911 0 545 0.862 1.736 27.219 1 ? 7.347e-01 0.00e+00 e 0 3813 3912 3911 0 546 4.965 3.565 49.983 1 ? 2.583e+00 0.00e+00 e 0 3806 3915 3904 0 547 4.973 3.769 49.983 1 ? 3.925e+00 0.00e+00 e 0 3806 3916 3904 0 548 3.568 3.772 49.983 1 ? 5.439e+00 0.00e+00 e 0 3915 3916 3904 0 549 3.775 3.568 49.983 1 ? 3.710e+00 0.00e+00 e 0 3916 3915 3904 0 550 1.738 3.769 49.983 1 ? 1.992e+00 0.00e+00 e 0 3912 3916 3904 0 551 1.900 3.771 49.983 1 ? 4.902e+00 0.00e+00 e 0 3913 3916 3904 0 552 1.727 3.570 49.983 1 ? 1.435e+00 0.00e+00 e 0 3912 3915 3904 0 553 1.884 3.567 49.983 1 ? 1.080e+00 0.00e+00 e 0 3913 3915 3904 0 554 0.856 3.571 49.983 1 ? 1.836e-01 0.00e+00 e 0 3813 3915 3904 0 555 1.030 3.568 49.983 1 ? 4.140e-02 0.00e+00 e 0 2610 3915 3904 0 556 1.040 3.767 49.983 1 ? 5.440e-02 0.00e+00 e 0 2610 3916 3904 0 557 0.876 3.779 49.983 1 ? 4.137e-01 0.00e+00 e 0 3813 3916 3904 0 558 0.453 3.781 49.983 1 ? 4.661e-01 0.00e+00 e 0 4609 3916 3904 0 559 1.726 4.978 51.734 1 ? 6.601e-01 0.00e+00 e 0 3809 3806 3805 0 560 1.463 4.975 51.734 1 ? 5.183e-01 0.00e+00 e 0 3808 3806 3805 0 561 0.866 4.968 51.734 1 ? 3.267e+00 0.00e+00 e 0 3813 3806 3805 0 562 3.560 4.975 51.734 1 ? 6.818e-01 0.00e+00 e 0 3915 3806 3805 0 563 3.764 4.967 51.734 1 ? 8.099e-01 0.00e+00 e 0 3916 3806 3805 0 564 1.451 1.700 42.103 1 ? 7.569e+00 0.00e+00 e 0 3808 3809 3807 0 565 1.705 1.435 42.103 1 ? 5.389e+00 0.00e+00 e 0 3809 3808 3807 0 566 0.859 1.696 42.103 1 ? 4.405e+00 0.00e+00 e 0 3813 3809 3807 0 567 0.867 1.444 42.103 1 ? 4.023e+00 0.00e+00 e 0 3814 3808 3807 0 568 1.508 0.866 24.593 1 ? 2.254e+01 0.00e+00 e 0 3812 3814 3819 0 569 1.696 0.866 24.593 1 ? 1.656e+01 0.00e+00 e 0 3809 3814 3819 0 570 2.060 0.863 24.593 1 ? 2.143e+00 0.00e+00 e 0 2316 3813 3815 0 571 3.921 0.865 24.593 1 ? 2.224e+00 0.00e+00 e 0 2506 3814 3819 0 572 4.975 0.865 24.593 1 ? 1.780e-01 0.00e+00 e 0 3806 3814 3819 0 573 4.441 0.865 24.593 1 ? 2.386e+00 0.00e+00 e 0 2507 3813 3815 0 574 1.640 4.410 55.236 1 ? 9.935e-01 0.00e+00 e 0 5409 5406 5405 0 575 0.867 1.507 42.979 1 ? 5.726e+00 0.00e+00 e 0 5414 5408 5407 0 576 4.419 3.473 45.605 1 ? 4.879e+00 0.00e+00 e 0 3607 3606 3605 0 577 3.472 4.427 45.605 1 ? 5.086e+00 0.00e+00 e 0 3606 3607 3605 0 578 5.046 4.420 45.605 1 ? 3.748e-01 0.00e+00 e 0 2706 3607 3605 0 579 1.408 4.091 53.485 1 ? 6.273e+00 0.00e+00 e 0 3507 3506 3505 0 580 2.928 1.415 20.215 1 ? 1.792e+00 0.00e+00 e 0 2808 3507 3508 0 581 3.391 1.408 20.215 1 ? 1.613e+00 0.00e+00 e 0 2809 3507 3508 0 582 4.091 1.407 20.215 1 ? 1.092e+01 0.00e+00 e 0 3506 3507 3508 0 583 4.101 1.335 26.344 1 ? 5.535e-01 0.00e+00 e 0 3006 3013 3011 0 584 7.783 2.925 30.721 1 ? 1.012e-01 0.00e+00 e 0 6918 7309 7307 0 585 6.715 0.500 21.091 1 ? 4.536e-01 0.00e+00 e 0 6816 4610 4615 0 586 7.052 0.500 21.091 1 ? 2.113e-01 0.00e+00 e 0 6012 4610 4615 0 587 7.102 1.043 21.091 1 ? 6.870e-02 0.00e+00 e 0 6012 2610 2615 0 588 4.159 2.714 42.103 1 ? 1.242e-01 0.00e+00 e 0 6706 6009 6007 0 589 4.158 2.416 42.103 1 ? 1.926e-01 0.00e+00 e 0 6706 6008 6007 0 590 4.126 2.960 32.472 1 ? 3.025e-01 0.00e+00 e 0 2806 2808 2807 0 591 3.417 2.681 30.721 1 ? 2.419e-01 0.00e+00 e 0 6409 7308 7307 0 592 3.409 2.922 30.721 1 ? 5.057e-01 0.00e+00 e 0 6409 7309 7307 0 593 3.733 2.136 35.099 1 ? 4.130e-02 0.00e+00 e 0 4708 4912 4911 0 594 7.012 0.502 23.717 1 ? 6.940e-02 0.00e+00 e 0 6016 4609 4611 0 595 6.517 0.503 21.091 1 ? 1.799e-01 0.00e+00 e 0 6812 4610 4615 0 596 4.039 3.227 43.854 1 ? 2.587e-01 0.00e+00 e 0 6206 6216 6215 0 597 4.026 3.159 43.854 1 ? 1.256e-01 0.00e+00 e 0 6206 6217 6215 0 598 3.049 1.734 29.846 1 ? 9.050e-01 0.00e+00 e 0 3309 3008 3007 0 599 4.127 3.048 29.846 1 ? 4.050e-02 0.00e+00 e 0 3407 3309 3307 0 600 3.128 2.672 30.721 1 ? 2.739e-01 0.00e+00 e 0 6408 7308 7307 0 601 1.686 2.575 29.846 1 ? 4.153e-01 0.00e+00 e 0 3008 3308 3307 0 602 2.589 2.227 32.472 1 ? 3.745e-01 0.00e+00 e 0 2312 2309 2307 0 603 1.491 4.413 62.240 1 ? 3.087e-01 0.00e+00 e 0 2912 2906 2905 0 604 2.003 4.409 62.240 1 ? 6.593e+00 0.00e+00 e 0 2908 2906 2905 0 605 4.207 1.984 28.095 1 ? 1.664e+00 0.00e+00 e 0 3106 3112 3111 0 606 1.324 3.990 56.112 1 ? 2.482e-01 0.00e+00 e 0 4508 4506 4505 0 607 7.245 5.186 54.361 1 ? 5.317e-01 0.00e+00 e 0 5812 6006 6005 0 608 4.154 0.862 24.593 1 ? 1.627e+00 0.00e+00 e 0 2407 3813 3815 0 609 3.870 2.070 27.219 1 ? 1.143e+00 0.00e+00 e 0 4116 4113 4111 0 610 4.343 2.069 27.219 1 ? 5.425e-01 0.00e+00 e 0 0 0 0 0 611 4.007 2.065 28.095 1 ? 7.337e-01 0.00e+00 e 0 3115 3113 3111 0 612 3.220 1.552 27.219 1 ? 8.787e-01 0.00e+00 e 0 6216 6212 6211 0 613 3.352 1.491 27.219 1 ? 6.000e-02 0.00e+00 e 0 2809 2912 2911 0 614 0.466 2.011 32.472 1 ? 4.990e-02 0.00e+00 e 0 4609 3908 3907 0 615 2.705 3.125 32.472 1 ? 3.269e-01 0.00e+00 e 0 7308 6408 6407 0 616 2.261 3.224 43.854 1 ? 4.573e-01 0.00e+00 e 0 3909 6216 6215 0 617 0.516 4.600 62.240 1 ? 4.940e-02 0.00e+00 e 0 4609 3906 3905 0 618 4.613 0.511 21.091 1 ? 5.304e-01 0.00e+00 e 0 3906 4610 4615 0 619 6.741 1.092 19.340 1 ? 4.123e-01 0.00e+00 e 0 6816 5907 5908 0 620 0.007 1.084 19.340 1 ? 2.421e-01 0.00e+00 e 0 4512 5907 5908 0 621 7.280 2.439 42.103 1 ? 4.609e-01 0.00e+00 e 0 5812 6008 6007 0 622 6.552 2.269 35.975 1 ? 7.689e-01 0.00e+00 e 0 6812 7012 7011 0 623 6.802 2.917 38.601 1 ? 6.724e-01 0.00e+00 e 0 1412 1408 1407 0 624 6.826 3.124 38.601 1 ? 3.000e-01 0.00e+00 e 0 1412 1409 1407 0 625 7.130 4.612 57.863 1 ? 2.546e+00 0.00e+00 e 0 816 806 805 0 626 6.807 4.540 57.863 1 ? 3.232e-01 0.00e+00 e 0 1412 1406 1405 0 627 7.354 3.495 41.228 1 ? 1.936e-01 0.00e+00 e 0 5816 5809 5807 0 628 3.986 1.817 30.721 1 ? 3.177e-01 0.00e+00 e 0 6206 6209 6207 0 629 3.200 1.814 30.721 1 ? 1.140e+00 0.00e+00 e 0 6217 6209 6207 0 630 3.758 1.931 32.472 1 ? 2.674e-01 0.00e+00 e 0 4115 4108 4107 0 631 2.222 1.983 28.095 1 ? 1.320e+01 0.00e+00 e 0 3109 3112 3111 0 632 1.882 2.071 28.095 1 ? 3.904e+00 0.00e+00 e 0 3108 3113 3111 0 633 4.082 2.130 35.099 1 ? 4.120e-02 0.00e+00 e 0 5507 4913 4911 0 634 1.135 3.493 28.970 1 ? 4.100e-02 0.00e+00 e 0 3713 4809 4807 0 635 5.037 4.159 57.863 1 ? 4.530e-01 0.00e+00 e 0 2706 2806 2805 0 636 3.112 4.615 57.863 1 ? 4.080e+00 0.00e+00 e 0 809 806 805 0 637 2.915 4.615 57.863 1 ? 3.281e+00 0.00e+00 e 0 808 806 805 0 638 1.986 4.536 57.863 1 ? 3.179e-01 0.00e+00 e 0 1309 1406 1405 0 639 1.945 0.886 21.091 1 ? 6.885e-01 0.00e+00 e 0 4908 4709 4712 0 640 0.512 1.419 20.215 1 ? 4.070e-02 0.00e+00 e 0 4609 3507 3508 0 641 0.891 1.554 41.228 1 ? 4.477e+00 0.00e+00 e 0 2114 2108 2107 0 642 1.079 3.969 56.112 1 ? 6.230e-02 0.00e+00 e 0 5907 4506 4505 0 643 3.819 0.775 23.717 1 ? 1.143e-01 0.00e+00 e 0 2916 2714 2719 0 644 4.111 2.740 42.979 1 ? 1.305e-01 0.00e+00 e 0 3006 3017 3015 0 645 3.084 3.747 60.489 1 ? 2.440e-02 0.00e+00 e 0 6408 7306 7305 0 646 4.638 3.072 41.228 1 ? 0.000e+00 0.00e+00 e 0 5806 5808 5807 0 647 3.235 3.542 43.854 1 ? 0.000e+00 0.00e+00 e 0 4417 4416 4415 0 648 2.051 3.544 43.854 1 ? 6.384e-02 0.00e+00 e 0 4408 4416 4415 0 649 1.750 3.547 43.854 1 ? 0.000e+00 0.00e+00 e 0 4412 4416 4415 0 650 2.151 1.416 20.215 1 ? 8.037e-02 0.00e+00 e 0 0 3507 3508 0 651 0.511 1.041 21.091 1 ? 0.000e+00 0.00e+00 e 0 4609 2609 2611 0 652 4.224 2.950 27.219 1 ? 3.004e-02 0.00e+00 e 0 1806 1909 1907 0 653 1.989 2.946 27.219 1 ? 3.796e-02 0.00e+00 e 0 0 1909 1907 0 654 2.560 4.505 60.489 1 ? 0.000e+00 0.00e+00 e 0 3308 3306 3305 0 655 3.116 1.441 42.979 1 ? 9.332e-02 0.00e+00 e 0 0 0 0 0 656 1.647 1.497 42.979 1 ? 0.000e+00 0.00e+00 e 0 5409 5408 5407 0 657 4.429 1.506 42.979 1 ? 0.000e+00 0.00e+00 e 0 5406 5408 5407 0 658 1.133 1.779 44.730 1 ? 0.000e+00 0.00e+00 e 0 3714 3708 3707 0 659 1.121 1.432 44.730 1 ? 0.000e+00 0.00e+00 e 0 3714 3709 3707 0 660 1.438 1.779 44.730 1 ? 0.000e+00 0.00e+00 e 0 3709 3708 3707 0 661 1.784 1.432 44.730 1 ? 0.000e+00 0.00e+00 e 0 3708 3709 3707 0 662 4.762 1.431 44.730 1 ? 0.000e+00 0.00e+00 e 0 3706 3709 3707 0 663 4.755 1.786 44.730 1 ? 0.000e+00 0.00e+00 e 0 3706 3708 3707 0 664 1.419 1.150 23.717 1 ? 0.000e+00 0.00e+00 e 0 3709 3714 3719 0 665 1.812 1.149 23.717 1 ? 0.000e+00 0.00e+00 e 0 3712 3714 3719 0 666 4.572 1.149 23.717 1 ? 0.000e+00 0.00e+00 e 0 4806 3714 3719 0 667 4.746 1.145 23.717 1 ? 0.000e+00 0.00e+00 e 0 3706 3714 3719 0 668 0.496 1.118 25.468 1 ? 0.000e+00 0.00e+00 e 0 4609 3713 3715 0 669 1.418 1.111 25.468 1 ? 0.000e+00 0.00e+00 e 0 3709 3713 3715 0 670 1.800 1.113 25.468 1 ? 0.000e+00 0.00e+00 e 0 3712 3713 3715 0 671 4.565 1.114 25.468 1 ? 0.000e+00 0.00e+00 e 0 4806 3713 3715 0 672 2.970 1.119 25.468 1 ? 0.000e+00 0.00e+00 e 0 2808 3713 3715 0 673 3.547 1.143 23.717 1 ? 0.000e+00 0.00e+00 e 0 4809 3714 3719 0 674 0.871 2.058 16.713 1 ? 0.000e+00 0.00e+00 e 0 3813 2316 2317 0 675 3.951 3.566 49.983 1 ? 0.000e+00 0.00e+00 e 0 2506 3915 3904 0 676 1.432 3.771 49.983 1 ? 0.000e+00 0.00e+00 e 0 3808 3916 3904 0 677 3.970 3.763 49.983 1 ? 0.000e+00 0.00e+00 e 0 2506 3916 3904 0 678 1.117 3.398 32.472 1 ? 0.000e+00 0.00e+00 e 0 3713 2809 2807 0 679 1.805 3.498 28.970 1 ? 0.000e+00 0.00e+00 e 0 3712 4809 4807 0 680 7.014 1.116 25.468 1 ? 0.000e+00 0.00e+00 e 0 6016 3713 3715 0 681 7.035 3.128 28.970 1 ? 0.000e+00 0.00e+00 e 0 6012 4808 4807 0 682 7.003 3.497 28.970 1 ? 0.000e+00 0.00e+00 e 0 6016 4809 4807 0 683 0.172 3.135 28.970 1 ? 0.000e+00 0.00e+00 e 0 0 0 0 0 684 1.070 2.940 32.472 1 ? 0.000e+00 0.00e+00 e 0 2609 2808 2807 0 685 6.714 2.994 31.597 1 ? 0.000e+00 0.00e+00 e 0 6917 6909 6907 0 686 3.050 5.056 52.610 1 ? 0.000e+00 0.00e+00 e 0 0 0 0 0 687 0.811 4.434 45.605 1 ? 0.000e+00 0.00e+00 e 0 2714 3607 3605 0 688 0.865 3.669 45.605 1 ? 0.000e+00 0.00e+00 e 0 4709 5706 5705 0 689 7.304 1.499 27.219 1 ? 4.964e-02 0.00e+00 e 0 0 2913 2911 0 690 1.463 2.075 32.472 1 ? 0.000e+00 0.00e+00 e 0 2913 2909 2907 0 691 1.085 0.504 23.717 1 ? 4.928e-02 0.00e+00 e 0 3713 4609 4611 0 692 1.011 3.048 42.979 1 ? 0.000e+00 0.00e+00 e 0 2610 6522 6519 0 693 2.903 4.118 45.605 1 ? 0.000e+00 0.00e+00 e 0 2808 3407 3405 0 694 1.955 4.118 45.605 1 ? 0.000e+00 0.00e+00 e 0 4908 5507 5505 0 695 4.078 1.940 31.597 1 ? 0.000e+00 0.00e+00 e 0 5507 4908 4907 0 696 3.936 0.885 21.091 1 ? 0.000e+00 0.00e+00 e 0 2006 2010 2015 0 697 2.102 0.931 21.091 1 ? 0.000e+00 0.00e+00 e 0 2008 2009 2011 0 698 2.098 0.885 21.091 1 ? 0.000e+00 0.00e+00 e 0 2008 2010 2015 0 699 3.908 4.432 45.605 1 ? 0.000e+00 0.00e+00 e 0 3406 3607 3605 0 700 1.182 4.126 45.605 1 ? 0.000e+00 0.00e+00 e 0 3714 5007 5005 0 701 1.415 4.115 44.730 1 ? 0.000e+00 0.00e+00 e 0 0 0 0 0 702 5.067 3.481 45.605 1 ? 0.000e+00 0.00e+00 e 0 2706 3606 3605 0 703 3.344 3.474 45.605 1 ? 0.000e+00 0.00e+00 e 0 2809 3606 3605 0 704 4.124 3.171 32.472 1 ? 0.000e+00 0.00e+00 e 0 5506 5609 5607 0 705 3.448 3.381 32.472 1 ? 0.000e+00 0.00e+00 e 0 3606 2809 2807 0 706 3.616 3.228 43.854 1 ? 0.000e+00 0.00e+00 e 0 3915 6216 6215 0 707 6.699 2.501 36.850 1 ? 4.614e-02 0.00e+00 e 0 0 6612 6611 0 708 4.716 2.492 36.850 1 ? 0.000e+00 0.00e+00 e 0 6606 6612 6611 0 709 3.544 2.505 36.850 1 ? 0.000e+00 0.00e+00 e 0 0 0 0 0 710 2.361 2.490 36.850 1 ? 0.000e+00 0.00e+00 e 0 6608 6613 6611 0 711 2.485 2.337 35.975 1 ? 0.000e+00 0.00e+00 e 0 6108 6313 6311 0 712 3.873 2.264 35.975 1 ? 0.000e+00 0.00e+00 e 0 0 0 0 0 713 4.397 2.266 35.975 1 ? 0.000e+00 0.00e+00 e 0 0 0 0 0 714 4.120 2.215 41.228 1 ? 0.000e+00 0.00e+00 e 0 0 0 0 0 715 3.040 4.517 60.489 1 ? 3.808e-01 0.00e+00 e 0 3309 3306 3305 0 ; save_