data_11017 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11017 _Entry.Title ; NMR solution structure of TnpE protein from Shigella flexneri. Northeast Structural Genomics Target SfR125. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-12-07 _Entry.Accession_date 2007-12-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'all alpha' _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 Theresa Ramelot . A. . 11017 2 John Cort . R. . 11017 3 Anthony Semesi . . . 11017 4 M Garcia . . . 11017 5 Adelinda Yee . A. . 11017 6 Cheryl Arrowsmith . H. . 11017 7 Michael Kennedy . A. . 11017 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'all alpha' . 11017 helix . 11017 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11017 spectral_peak_list 3 11017 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 386 11017 '15N chemical shifts' 94 11017 '1H chemical shifts' 606 11017 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 2 . . 2009-06-23 2007-12-07 update BMRB 'added time domain data' 11017 1 . . 2008-03-24 2007-12-07 original author 'original release' 11017 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11017 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR solution structure of TnpE protein from Shigella flexneri. Northeast Structural Genomics Target SfR125. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Theresa Ramelot . A. . 11017 1 2 John Cort . R. . 11017 1 3 Anthony Semesi . . . 11017 1 4 M Garcia . . . 11017 1 5 Adelinda Yee . . . 11017 1 6 Cheryl Arrowsmith . H. . 11017 1 7 Michael Kennedy . A. . 11017 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11017 _Assembly.ID 1 _Assembly.Name 'TnpE protein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 no _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 TnpE 1 $entity_1 A . yes native no no . . . 11017 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11017 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TnpE _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 ; MTKNTRFSPEVRQRAVRMVL ESQGEYDSQWATICSIAPKI GCTPETLRVWVRQHERDTGG DDGGLTTAERQRLKEPEREN RELRRSNDILRLASAYFAKA EFDRLWKK ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12666.427 _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 yes SWS Q99Q67 . TnpE . . . . . . . . . . . . . . 11017 1 2 yes UNP Q99Q67_SHIFL . TnpE . . . . . . . . . . . . . . 11017 1 3 no PDB 2RN7 . "Nmr Solution Structure Of Tnpe Protein From Shigella Flexneri. Northeast Structural Genomics Target Sfr125" . . . . . 100.00 108 100.00 100.00 1.23e-72 . . . . 11017 1 4 no DBJ BAI57971 . "transposase [Escherichia coli SE15]" . . . . . 100.00 108 97.22 97.22 4.22e-69 . . . . 11017 1 5 no DBJ BAN82908 . "putative IS639 [Escherichia coli]" . . . . . 55.56 72 98.33 98.33 4.45e-35 . . . . 11017 1 6 no DBJ BAN82936 . "transposase IS629 ORFA [Escherichia coli]" . . . . . 100.00 108 97.22 97.22 4.22e-69 . . . . 11017 1 7 no EMBL CAR16451 . "transposase ORF A, IS629 [Escherichia coli IAI39]" . . . . . 100.00 108 97.22 97.22 4.22e-69 . . . . 11017 1 8 no EMBL CAR16627 . "transposase ORF A, IS629 [Escherichia coli IAI39]" . . . . . 100.00 108 97.22 97.22 4.22e-69 . . . . 11017 1 9 no EMBL CAR18772 . "transposase ORF A, IS629 [Escherichia coli IAI39]" . . . . . 100.00 108 97.22 97.22 4.22e-69 . . . . 11017 1 10 no EMBL CAR19494 . "transposase ORF A, IS629 [Escherichia coli IAI39]" . . . . . 100.00 108 97.22 97.22 4.22e-69 . . . . 11017 1 11 no EMBL CAR19546 . "transposase ORF A, IS629 [Escherichia coli IAI39]" . . . . . 100.00 108 97.22 97.22 4.22e-69 . . . . 11017 1 12 no GB AAC44574 . "ORFA [Shigella flexneri]" . . . . . 100.00 108 97.22 98.15 7.87e-70 . . . . 11017 1 13 no GB AAD44738 . "TnpE [Shigella flexneri 5a str. M90T]" . . . . . 100.00 108 97.22 97.22 4.22e-69 . . . . 11017 1 14 no GB AAF09023 . "unknown [Shigella flexneri]" . . . . . 100.00 108 97.22 97.22 4.22e-69 . . . . 11017 1 15 no GB AAK18356 . "IS629 orf [Shigella flexneri 5a str. M90T]" . . . . . 100.00 108 98.15 98.15 1.29e-70 . . . . 11017 1 16 no GB AAK18368 . "IS629 orf [Shigella flexneri 5a str. M90T]" . . . . . 100.00 108 97.22 98.15 7.87e-70 . . . . 11017 1 17 no REF NP_085200 . "IS629 orf [Shigella flexneri 5a str. M90T]" . . . . . 100.00 108 98.15 98.15 1.29e-70 . . . . 11017 1 18 no REF NP_085212 . "IS629 orf [Shigella flexneri 5a str. M90T]" . . . . . 100.00 108 97.22 98.15 7.87e-70 . . . . 11017 1 19 no REF NP_085224 . "IS629 orf [Shigella flexneri 5a str. M90T]" . . . . . 100.00 108 97.22 97.22 1.97e-69 . . . . 11017 1 20 no REF NP_085240 . "IS629 orfA [Shigella flexneri 5a str. M90T]" . . . . . 100.00 108 97.22 98.15 7.87e-70 . . . . 11017 1 21 no REF NP_085247 . "IS629 orf [Shigella flexneri 5a str. M90T]" . . . . . 100.00 108 98.15 98.15 1.29e-70 . . . . 11017 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID transposase_8 11017 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 . MET . 11017 1 2 . THR . 11017 1 3 . LYS . 11017 1 4 . ASN . 11017 1 5 . THR . 11017 1 6 . ARG . 11017 1 7 . PHE . 11017 1 8 . SER . 11017 1 9 . PRO . 11017 1 10 . GLU . 11017 1 11 . VAL . 11017 1 12 . ARG . 11017 1 13 . GLN . 11017 1 14 . ARG . 11017 1 15 . ALA . 11017 1 16 . VAL . 11017 1 17 . ARG . 11017 1 18 . MET . 11017 1 19 . VAL . 11017 1 20 . LEU . 11017 1 21 . GLU . 11017 1 22 . SER . 11017 1 23 . GLN . 11017 1 24 . GLY . 11017 1 25 . GLU . 11017 1 26 . TYR . 11017 1 27 . ASP . 11017 1 28 . SER . 11017 1 29 . GLN . 11017 1 30 . TRP . 11017 1 31 . ALA . 11017 1 32 . THR . 11017 1 33 . ILE . 11017 1 34 . CYS . 11017 1 35 . SER . 11017 1 36 . ILE . 11017 1 37 . ALA . 11017 1 38 . PRO . 11017 1 39 . LYS . 11017 1 40 . ILE . 11017 1 41 . GLY . 11017 1 42 . CYS . 11017 1 43 . THR . 11017 1 44 . PRO . 11017 1 45 . GLU . 11017 1 46 . THR . 11017 1 47 . LEU . 11017 1 48 . ARG . 11017 1 49 . VAL . 11017 1 50 . TRP . 11017 1 51 . VAL . 11017 1 52 . ARG . 11017 1 53 . GLN . 11017 1 54 . HIS . 11017 1 55 . GLU . 11017 1 56 . ARG . 11017 1 57 . ASP . 11017 1 58 . THR . 11017 1 59 . GLY . 11017 1 60 . GLY . 11017 1 61 . ASP . 11017 1 62 . ASP . 11017 1 63 . GLY . 11017 1 64 . GLY . 11017 1 65 . LEU . 11017 1 66 . THR . 11017 1 67 . THR . 11017 1 68 . ALA . 11017 1 69 . GLU . 11017 1 70 . ARG . 11017 1 71 . GLN . 11017 1 72 . ARG . 11017 1 73 . LEU . 11017 1 74 . LYS . 11017 1 75 . GLU . 11017 1 76 . PRO . 11017 1 77 . GLU . 11017 1 78 . ARG . 11017 1 79 . GLU . 11017 1 80 . ASN . 11017 1 81 . ARG . 11017 1 82 . GLU . 11017 1 83 . LEU . 11017 1 84 . ARG . 11017 1 85 . ARG . 11017 1 86 . SER . 11017 1 87 . ASN . 11017 1 88 . ASP . 11017 1 89 . ILE . 11017 1 90 . LEU . 11017 1 91 . ARG . 11017 1 92 . LEU . 11017 1 93 . ALA . 11017 1 94 . SER . 11017 1 95 . ALA . 11017 1 96 . TYR . 11017 1 97 . PHE . 11017 1 98 . ALA . 11017 1 99 . LYS . 11017 1 100 . ALA . 11017 1 101 . GLU . 11017 1 102 . PHE . 11017 1 103 . ASP . 11017 1 104 . ARG . 11017 1 105 . LEU . 11017 1 106 . TRP . 11017 1 107 . LYS . 11017 1 108 . LYS . 11017 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 . MET 1 1 11017 1 . THR 2 2 11017 1 . LYS 3 3 11017 1 . ASN 4 4 11017 1 . THR 5 5 11017 1 . ARG 6 6 11017 1 . PHE 7 7 11017 1 . SER 8 8 11017 1 . PRO 9 9 11017 1 . GLU 10 10 11017 1 . VAL 11 11 11017 1 . ARG 12 12 11017 1 . GLN 13 13 11017 1 . ARG 14 14 11017 1 . ALA 15 15 11017 1 . VAL 16 16 11017 1 . ARG 17 17 11017 1 . MET 18 18 11017 1 . VAL 19 19 11017 1 . LEU 20 20 11017 1 . GLU 21 21 11017 1 . SER 22 22 11017 1 . GLN 23 23 11017 1 . GLY 24 24 11017 1 . GLU 25 25 11017 1 . TYR 26 26 11017 1 . ASP 27 27 11017 1 . SER 28 28 11017 1 . GLN 29 29 11017 1 . TRP 30 30 11017 1 . ALA 31 31 11017 1 . THR 32 32 11017 1 . ILE 33 33 11017 1 . CYS 34 34 11017 1 . SER 35 35 11017 1 . ILE 36 36 11017 1 . ALA 37 37 11017 1 . PRO 38 38 11017 1 . LYS 39 39 11017 1 . ILE 40 40 11017 1 . GLY 41 41 11017 1 . CYS 42 42 11017 1 . THR 43 43 11017 1 . PRO 44 44 11017 1 . GLU 45 45 11017 1 . THR 46 46 11017 1 . LEU 47 47 11017 1 . ARG 48 48 11017 1 . VAL 49 49 11017 1 . TRP 50 50 11017 1 . VAL 51 51 11017 1 . ARG 52 52 11017 1 . GLN 53 53 11017 1 . HIS 54 54 11017 1 . GLU 55 55 11017 1 . ARG 56 56 11017 1 . ASP 57 57 11017 1 . THR 58 58 11017 1 . GLY 59 59 11017 1 . GLY 60 60 11017 1 . ASP 61 61 11017 1 . ASP 62 62 11017 1 . GLY 63 63 11017 1 . GLY 64 64 11017 1 . LEU 65 65 11017 1 . THR 66 66 11017 1 . THR 67 67 11017 1 . ALA 68 68 11017 1 . GLU 69 69 11017 1 . ARG 70 70 11017 1 . GLN 71 71 11017 1 . ARG 72 72 11017 1 . LEU 73 73 11017 1 . LYS 74 74 11017 1 . GLU 75 75 11017 1 . PRO 76 76 11017 1 . GLU 77 77 11017 1 . ARG 78 78 11017 1 . GLU 79 79 11017 1 . ASN 80 80 11017 1 . ARG 81 81 11017 1 . GLU 82 82 11017 1 . LEU 83 83 11017 1 . ARG 84 84 11017 1 . ARG 85 85 11017 1 . SER 86 86 11017 1 . ASN 87 87 11017 1 . ASP 88 88 11017 1 . ILE 89 89 11017 1 . LEU 90 90 11017 1 . ARG 91 91 11017 1 . LEU 92 92 11017 1 . ALA 93 93 11017 1 . SER 94 94 11017 1 . ALA 95 95 11017 1 . TYR 96 96 11017 1 . PHE 97 97 11017 1 . ALA 98 98 11017 1 . LYS 99 99 11017 1 . ALA 100 100 11017 1 . GLU 101 101 11017 1 . PHE 102 102 11017 1 . ASP 103 103 11017 1 . ARG 104 104 11017 1 . LEU 105 105 11017 1 . TRP 106 106 11017 1 . LYS 107 107 11017 1 . LYS 108 108 11017 1 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 11017 _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 $entity_1 . 623 organism . 'Shigella flexneri' 'Shigella flexneri' . . Bacteria . Shigella flexneri . . . . . . . . . . . . . . . . tnpE . . . . 11017 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 11017 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3 pMGK' . . . . . . . . . . . . . . . 'p15Tv lic' . . . . . . 11017 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CN_sample _Sample.Sf_category sample _Sample.Sf_framecode CN_sample _Sample.Entry_ID 11017 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'slowly degrading' _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 TnpE '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM 0.1 . . . 11017 1 2 TRIS 'natural abundance' . . . . . . 10 . . mM 1 . . . 11017 1 3 'sodium chloride' 'natural abundance' . . . . . . 500 . . mM 50 . . . 11017 1 4 DTT 'natural abundance' . . . . . . 10 . . mM 1 . . . 11017 1 5 Zn+2 'natural abundance' . . . . . . 10 . . uM 1 . . . 11017 1 6 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % 0.01 . . . 11017 1 7 benzamidine 'natural abundance' . . . . . . 1 . . mM 0.1 . . . 11017 1 8 H2O . . . . . . . 90 . . % . . . . 11017 1 9 D2O . . . . . . . 10 . . % . . . . 11017 1 stop_ save_ save_NC7_sample _Sample.Sf_category sample _Sample.Sf_framecode NC7_sample _Sample.Entry_ID 11017 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'slowly degrading' _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 TnpE '[U-7% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM 0.1 . . . 11017 2 2 TRIS 'natural abundance' . . . . . . 10 . . mM 1 . . . 11017 2 3 'sodium chloride' 'natural abundance' . . . . . . 500 . . mM 50 . . . 11017 2 4 DTT 'natural abundance' . . . . . . 10 . . mM 1 . . . 11017 2 5 Zn+2 'natural abundance' . . . . . . 10 . . uM 1 . . . 11017 2 6 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % 0.01 . . . 11017 2 7 benzamidine 'natural abundance' . . . . . . 1 . . mM 0.1 . . . 11017 2 8 H2O . . . . . . . 90 . . % . . . . 11017 2 9 D2O . . . . . . . 10 . . % . . . . 11017 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 11017 _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' 0.5 0.05 M 11017 1 pH 7.7 0.1 pH 11017 1 pressure 1 . atm 11017 1 temperature 293 1 K 11017 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11017 _Software.ID 1 _Software.Name NMRPipe _Software.Version 'nmrpipe linux' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11017 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11017 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 11017 _Software.ID 2 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 11017 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11017 2 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 11017 _Software.ID 3 _Software.Name AutoStruct _Software.Version 2.1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 11017 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11017 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 11017 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version 2.15.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 11017 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11017 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 11017 _Software.ID 5 _Software.Name CNS _Software.Version 1.1 _Software.Details 'water refinement' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 11017 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11017 5 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11017 _Software.ID 6 _Software.Name SPARKY _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11017 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11017 6 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 11017 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11017 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 11017 _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 . . . 11017 1 2 spectrometer_2 Varian INOVA . 750 . . . 11017 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 11017 _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' yes 1 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11017 1 2 '2D 1H-13C HSQC (aliph)' yes 2 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11017 1 3 '3D HNCACB' yes 3 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11017 1 4 '3D CBCA(CO)NH' yes 4 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11017 1 5 '3D HNCO' yes 5 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11017 1 6 '3D HBHA(CO)NH' yes 6 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11017 1 7 '3D C(CO)NH' yes 7 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11017 1 8 '3D HCCH-TOCSY' yes 8 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11017 1 9 '3D (H)CCH-TOCSY' yes 9 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11017 1 10 '2D 1H-15N HSQC' yes 10 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11017 1 11 '3D 1H-15N NOESY' yes 11 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11017 1 12 '3D 1H-13C NOESY aliph' yes 12 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11017 1 13 '3D 1H-13C NOESY arom' yes 13 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11017 1 14 '3D HCCH-COSY' yes 14 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11017 1 15 '2D 1H-13C HSQC' yes 15 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11017 1 16 '2D 1H-15N HSQC' yes 16 . . . . . . . . . 2 $NC7_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11017 1 17 '2D 1H-13C HSQC' yes 17 . . . . . . . . . 2 $NC7_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11017 1 18 '2D 1H-13C HSQC (arom ct)' yes 18 . . . . . . . . . 1 $CN_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11017 1 stop_ save_ save_NMR_spectrometer_expt_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_1 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_nhsqc_10_10_07.fid/' . . . . . . . 11017 1 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_nhsqc_10_10_07.fid/' . . . . . . . 11017 1 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_nhsqc_10_10_07.fid/' . . . . . . . 11017 1 stop_ save_ save_NMR_spectrometer_expt_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_2 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-13C HSQC (aliph)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_chsqc_aliph_600mhz_9_28_07.fid/' . . . . . . . 11017 2 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_chsqc_aliph_600mhz_9_28_07.fid/' . . . . . . . 11017 2 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_chsqc_aliph_600mhz_9_28_07.fid/' . . . . . . . 11017 2 stop_ save_ save_NMR_spectrometer_expt_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_3 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hncacb_9_28_07.fid/' . . . . . . . 11017 3 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hncacb_9_28_07.fid/' . . . . . . . 11017 3 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hncacb_9_28_07.fid/' . . . . . . . 11017 3 stop_ save_ save_NMR_spectrometer_expt_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_4 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_cbcaconh_10_2_07.fid/' . . . . . . . 11017 4 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_cbcaconh_10_2_07.fid/' . . . . . . . 11017 4 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_cbcaconh_10_2_07.fid/' . . . . . . . 11017 4 stop_ save_ save_NMR_spectrometer_expt_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_5 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hnco_10_5_07.fid/' . . . . . . . 11017 5 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hnco_10_5_07.fid/' . . . . . . . 11017 5 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hnco_10_5_07.fid/' . . . . . . . 11017 5 stop_ save_ save_NMR_spectrometer_expt_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_6 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HBHA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hbha_co_nh_10_4_07.fid/' . . . . . . . 11017 6 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hbha_co_nh_10_4_07.fid/' . . . . . . . 11017 6 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hbha_co_nh_10_4_07.fid/' . . . . . . . 11017 6 stop_ save_ save_NMR_spectrometer_expt_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_7 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D C(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_ccc_toc_conh_10_10_07.fid/' . . . . . . . 11017 7 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_ccc_toc_conh_10_10_07.fid/' . . . . . . . 11017 7 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_ccc_toc_conh_10_10_07.fid/' . . . . . . . 11017 7 stop_ save_ save_NMR_spectrometer_expt_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_8 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hcch_tocsy_10_7_07.fid/' . . . . . . . 11017 8 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hcch_tocsy_10_7_07.fid/' . . . . . . . 11017 8 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hcch_tocsy_10_7_07.fid/' . . . . . . . 11017 8 stop_ save_ save_NMR_spectrometer_expt_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_9 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D (H)CCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_cch_tocsy_10_8_07.fid/' . . . . . . . 11017 9 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_cch_tocsy_10_8_07.fid/' . . . . . . . 11017 9 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_cch_tocsy_10_8_07.fid/' . . . . . . . 11017 9 stop_ save_ save_NMR_spectrometer_expt_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_10 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_nhsqc_750mhz_10_20_07.fid/' . . . . . . . 11017 10 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_nhsqc_750mhz_10_20_07.fid/' . . . . . . . 11017 10 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_nhsqc_750mhz_10_20_07.fid/' . . . . . . . 11017 10 stop_ save_ save_NMR_spectrometer_expt_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_11 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D 1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_n15_noesy_10_14_07.fid/' . . . . . . . 11017 11 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_n15_noesy_10_14_07.fid/' . . . . . . . 11017 11 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_n15_noesy_10_14_07.fid/' . . . . . . . 11017 11 stop_ save_ save_NMR_spectrometer_expt_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_12 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '3D 1H-13C NOESY aliph' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_cnoesy_aliph_10_20_07.fid/' . . . . . . . 11017 12 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_cnoesy_aliph_10_20_07.fid/' . . . . . . . 11017 12 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_cnoesy_aliph_10_20_07.fid/' . . . . . . . 11017 12 stop_ save_ save_NMR_spectrometer_expt_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_13 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '3D 1H-13C NOESY arom' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_cnoesy_arom_10_23_07.fid/' . . . . . . . 11017 13 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_cnoesy_arom_10_23_07.fid/' . . . . . . . 11017 13 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_cnoesy_arom_10_23_07.fid/' . . . . . . . 11017 13 stop_ save_ save_NMR_spectrometer_expt_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_14 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name '3D HCCH-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hcch_cosy_10_16_07.fid/' . . . . . . . 11017 14 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hcch_cosy_10_16_07.fid/' . . . . . . . 11017 14 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_hcch_cosy_10_16_07.fid/' . . . . . . . 11017 14 stop_ save_ save_NMR_spectrometer_expt_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_15 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name '2D 1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_chsqc_750mhz_10_20_07.fid/' . . . . . . . 11017 15 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_chsqc_750mhz_10_20_07.fid/' . . . . . . . 11017 15 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_chsqc_750mhz_10_20_07.fid/' . . . . . . . 11017 15 stop_ save_ save_NMR_spectrometer_expt_16 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_16 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125nc7_nhsqc_600mhz_11_7_07.fid/' . . . . . . . 11017 16 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125nc7_nhsqc_600mhz_11_7_07.fid/' . . . . . . . 11017 16 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125nc7_nhsqc_600mhz_11_7_07.fid/' . . . . . . . 11017 16 stop_ save_ save_NMR_spectrometer_expt_17 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_17 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 17 _NMR_spec_expt.Name '2D 1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125nc7_chsqc_aliph_ct_11_8_07.fid/' . . . . . . . 11017 17 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125nc7_chsqc_aliph_ct_11_8_07.fid/' . . . . . . . 11017 17 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125nc7_chsqc_aliph_ct_11_8_07.fid/' . . . . . . . 11017 17 stop_ save_ save_NMR_spectrometer_expt_18 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_18 _NMR_spec_expt.Entry_ID 11017 _NMR_spec_expt.ID 18 _NMR_spec_expt.Name '2D 1H-13C HSQC (arom ct)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_chsqc_arom_ct_10_4_07.fid/' . . . . . . . 11017 18 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_chsqc_arom_ct_10_4_07.fid/' . . . . . . . 11017 18 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr11017/timedomain_data/nesgSfR135_bmrb11017/sfr125_chsqc_arom_ct_10_4_07.fid/' . . . . . . . 11017 18 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 11017 _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 0.00 . indirect 0.251449530 . . . . . . . . . 11017 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11017 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 11017 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 11017 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 11 '3D 1H-15N NOESY' . . . 11017 1 12 '3D 1H-13C NOESY aliph' . . . 11017 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 6 $SPARKY . . 11017 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 2 2 THR HA H 1 4.36 0.02 . 1 . . . . 2 THR HA . 11017 1 2 . 1 1 2 2 THR HB H 1 4.23 0.02 . 1 . . . . 2 THR HB . 11017 1 3 . 1 1 2 2 THR HG21 H 1 1.21 0.02 . 1 . . . . 2 THR HG2 . 11017 1 4 . 1 1 2 2 THR HG22 H 1 1.21 0.02 . 1 . . . . 2 THR HG2 . 11017 1 5 . 1 1 2 2 THR HG23 H 1 1.21 0.02 . 1 . . . . 2 THR HG2 . 11017 1 6 . 1 1 2 2 THR C C 13 174.3 0.2 . 1 . . . . 2 THR C . 11017 1 7 . 1 1 2 2 THR CA C 13 61.9 0.2 . 1 . . . . 2 THR CA . 11017 1 8 . 1 1 2 2 THR CB C 13 69.9 0.2 . 1 . . . . 2 THR CB . 11017 1 9 . 1 1 2 2 THR CG2 C 13 21.7 0.2 . 1 . . . . 2 THR CG2 . 11017 1 10 . 1 1 3 3 LYS H H 1 8.52 0.02 . 1 . . . . 3 LYS H . 11017 1 11 . 1 1 3 3 LYS HA H 1 4.32 0.02 . 1 . . . . 3 LYS HA . 11017 1 12 . 1 1 3 3 LYS HB2 H 1 1.77 0.02 . 2 . . . . 3 LYS HB2 . 11017 1 13 . 1 1 3 3 LYS HB3 H 1 1.84 0.02 . 2 . . . . 3 LYS HB3 . 11017 1 14 . 1 1 3 3 LYS HG2 H 1 1.40 0.02 . 2 . . . . 3 LYS HG2 . 11017 1 15 . 1 1 3 3 LYS HG3 H 1 1.45 0.02 . 2 . . . . 3 LYS HG3 . 11017 1 16 . 1 1 3 3 LYS HD2 H 1 1.68 0.02 . 2 . . . . 3 LYS HD2 . 11017 1 17 . 1 1 3 3 LYS HD3 H 1 1.68 0.02 . 2 . . . . 3 LYS HD3 . 11017 1 18 . 1 1 3 3 LYS HE2 H 1 3.00 0.02 . 2 . . . . 3 LYS HE2 . 11017 1 19 . 1 1 3 3 LYS HE3 H 1 3.00 0.02 . 2 . . . . 3 LYS HE3 . 11017 1 20 . 1 1 3 3 LYS C C 13 176.1 0.2 . 1 . . . . 3 LYS C . 11017 1 21 . 1 1 3 3 LYS CA C 13 56.4 0.2 . 1 . . . . 3 LYS CA . 11017 1 22 . 1 1 3 3 LYS CB C 13 33.0 0.2 . 1 . . . . 3 LYS CB . 11017 1 23 . 1 1 3 3 LYS CG C 13 24.6 0.2 . 1 . . . . 3 LYS CG . 11017 1 24 . 1 1 3 3 LYS CD C 13 29.0 0.2 . 1 . . . . 3 LYS CD . 11017 1 25 . 1 1 3 3 LYS CE C 13 41.9 0.2 . 1 . . . . 3 LYS CE . 11017 1 26 . 1 1 3 3 LYS N N 15 124.1 0.2 . 1 . . . . 3 LYS N . 11017 1 27 . 1 1 4 4 ASN H H 1 8.56 0.02 . 1 . . . . 4 ASN H . 11017 1 28 . 1 1 4 4 ASN HA H 1 4.76 0.02 . 1 . . . . 4 ASN HA . 11017 1 29 . 1 1 4 4 ASN HB2 H 1 2.77 0.02 . 2 . . . . 4 ASN HB2 . 11017 1 30 . 1 1 4 4 ASN HB3 H 1 2.86 0.02 . 2 . . . . 4 ASN HB3 . 11017 1 31 . 1 1 4 4 ASN HD21 H 1 7.64 0.02 . 1 . . . . 4 ASN HD21 . 11017 1 32 . 1 1 4 4 ASN HD22 H 1 6.95 0.02 . 1 . . . . 4 ASN HD22 . 11017 1 33 . 1 1 4 4 ASN C C 13 175.2 0.2 . 1 . . . . 4 ASN C . 11017 1 34 . 1 1 4 4 ASN CA C 13 53.3 0.2 . 1 . . . . 4 ASN CA . 11017 1 35 . 1 1 4 4 ASN CB C 13 38.9 0.2 . 1 . . . . 4 ASN CB . 11017 1 36 . 1 1 4 4 ASN N N 15 120.2 0.2 . 1 . . . . 4 ASN N . 11017 1 37 . 1 1 4 4 ASN ND2 N 15 113.1 0.2 . 1 . . . . 4 ASN ND2 . 11017 1 38 . 1 1 5 5 THR H H 1 8.13 0.02 . 1 . . . . 5 THR H . 11017 1 39 . 1 1 5 5 THR HA H 1 4.31 0.02 . 1 . . . . 5 THR HA . 11017 1 40 . 1 1 5 5 THR HB H 1 4.25 0.02 . 1 . . . . 5 THR HB . 11017 1 41 . 1 1 5 5 THR HG21 H 1 1.24 0.02 . 1 . . . . 5 THR HG2 . 11017 1 42 . 1 1 5 5 THR HG22 H 1 1.24 0.02 . 1 . . . . 5 THR HG2 . 11017 1 43 . 1 1 5 5 THR HG23 H 1 1.24 0.02 . 1 . . . . 5 THR HG2 . 11017 1 44 . 1 1 5 5 THR C C 13 173.9 0.2 . 1 . . . . 5 THR C . 11017 1 45 . 1 1 5 5 THR CA C 13 61.8 0.2 . 1 . . . . 5 THR CA . 11017 1 46 . 1 1 5 5 THR CB C 13 69.5 0.2 . 1 . . . . 5 THR CB . 11017 1 47 . 1 1 5 5 THR CG2 C 13 21.5 0.2 . 1 . . . . 5 THR CG2 . 11017 1 48 . 1 1 5 5 THR N N 15 114.9 0.2 . 1 . . . . 5 THR N . 11017 1 49 . 1 1 6 6 ARG H H 1 8.16 0.02 . 1 . . . . 6 ARG H . 11017 1 50 . 1 1 6 6 ARG HA H 1 4.30 0.02 . 1 . . . . 6 ARG HA . 11017 1 51 . 1 1 6 6 ARG HB2 H 1 1.77 0.02 . 2 . . . . 6 ARG HB2 . 11017 1 52 . 1 1 6 6 ARG HB3 H 1 1.86 0.02 . 2 . . . . 6 ARG HB3 . 11017 1 53 . 1 1 6 6 ARG HG2 H 1 1.62 0.02 . 2 . . . . 6 ARG HG2 . 11017 1 54 . 1 1 6 6 ARG HG3 H 1 1.62 0.02 . 2 . . . . 6 ARG HG3 . 11017 1 55 . 1 1 6 6 ARG HD2 H 1 3.20 0.02 . 2 . . . . 6 ARG HD2 . 11017 1 56 . 1 1 6 6 ARG HD3 H 1 3.20 0.02 . 2 . . . . 6 ARG HD3 . 11017 1 57 . 1 1 6 6 ARG C C 13 176.3 0.2 . 1 . . . . 6 ARG C . 11017 1 58 . 1 1 6 6 ARG CA C 13 56.3 0.2 . 1 . . . . 6 ARG CA . 11017 1 59 . 1 1 6 6 ARG CB C 13 30.7 0.2 . 1 . . . . 6 ARG CB . 11017 1 60 . 1 1 6 6 ARG CG C 13 27.0 0.2 . 1 . . . . 6 ARG CG . 11017 1 61 . 1 1 6 6 ARG CD C 13 43.2 0.2 . 1 . . . . 6 ARG CD . 11017 1 62 . 1 1 6 6 ARG N N 15 123.6 0.2 . 1 . . . . 6 ARG N . 11017 1 63 . 1 1 7 7 PHE H H 1 8.46 0.02 . 1 . . . . 7 PHE H . 11017 1 64 . 1 1 7 7 PHE HA H 1 4.76 0.02 . 1 . . . . 7 PHE HA . 11017 1 65 . 1 1 7 7 PHE HB2 H 1 2.77 0.02 . 2 . . . . 7 PHE HB2 . 11017 1 66 . 1 1 7 7 PHE HB3 H 1 2.93 0.02 . 2 . . . . 7 PHE HB3 . 11017 1 67 . 1 1 7 7 PHE HD1 H 1 7.47 0.02 . 3 . . . . 7 PHE HD1 . 11017 1 68 . 1 1 7 7 PHE HD2 H 1 7.47 0.02 . 3 . . . . 7 PHE HD2 . 11017 1 69 . 1 1 7 7 PHE HE1 H 1 7.44 0.02 . 3 . . . . 7 PHE HE1 . 11017 1 70 . 1 1 7 7 PHE HE2 H 1 7.44 0.02 . 3 . . . . 7 PHE HE2 . 11017 1 71 . 1 1 7 7 PHE HZ H 1 7.22 0.02 . 1 . . . . 7 PHE HZ . 11017 1 72 . 1 1 7 7 PHE C C 13 175.0 0.2 . 1 . . . . 7 PHE C . 11017 1 73 . 1 1 7 7 PHE CA C 13 56.7 0.2 . 1 . . . . 7 PHE CA . 11017 1 74 . 1 1 7 7 PHE CB C 13 40.3 0.2 . 1 . . . . 7 PHE CB . 11017 1 75 . 1 1 7 7 PHE CD1 C 13 132.3 0.02 . 3 . . . . 7 PHE CD1 . 11017 1 76 . 1 1 7 7 PHE CD2 C 13 132.3 0.02 . 3 . . . . 7 PHE CD2 . 11017 1 77 . 1 1 7 7 PHE CE1 C 13 131.5 0.02 . 3 . . . . 7 PHE CE1 . 11017 1 78 . 1 1 7 7 PHE CE2 C 13 131.5 0.02 . 3 . . . . 7 PHE CE2 . 11017 1 79 . 1 1 7 7 PHE CZ C 13 129.7 0.2 . 1 . . . . 7 PHE CZ . 11017 1 80 . 1 1 7 7 PHE N N 15 121.5 0.2 . 1 . . . . 7 PHE N . 11017 1 81 . 1 1 8 8 SER H H 1 8.52 0.02 . 1 . . . . 8 SER H . 11017 1 82 . 1 1 8 8 SER HA H 1 4.60 0.02 . 1 . . . . 8 SER HA . 11017 1 83 . 1 1 8 8 SER HB2 H 1 4.03 0.02 . 2 . . . . 8 SER HB2 . 11017 1 84 . 1 1 8 8 SER HB3 H 1 4.39 0.02 . 2 . . . . 8 SER HB3 . 11017 1 85 . 1 1 8 8 SER CA C 13 56.7 0.2 . 1 . . . . 8 SER CA . 11017 1 86 . 1 1 8 8 SER CB C 13 62.6 0.2 . 1 . . . . 8 SER CB . 11017 1 87 . 1 1 8 8 SER N N 15 121.5 0.2 . 1 . . . . 8 SER N . 11017 1 88 . 1 1 9 9 PRO HA H 1 3.92 0.02 . 1 . . . . 9 PRO HA . 11017 1 89 . 1 1 9 9 PRO HB2 H 1 1.89 0.02 . 2 . . . . 9 PRO HB2 . 11017 1 90 . 1 1 9 9 PRO HB3 H 1 2.31 0.02 . 2 . . . . 9 PRO HB3 . 11017 1 91 . 1 1 9 9 PRO HG2 H 1 2.00 0.02 . 2 . . . . 9 PRO HG2 . 11017 1 92 . 1 1 9 9 PRO HG3 H 1 2.20 0.02 . 2 . . . . 9 PRO HG3 . 11017 1 93 . 1 1 9 9 PRO HD2 H 1 3.89 0.02 . 2 . . . . 9 PRO HD2 . 11017 1 94 . 1 1 9 9 PRO HD3 H 1 3.89 0.02 . 2 . . . . 9 PRO HD3 . 11017 1 95 . 1 1 9 9 PRO C C 13 178.5 0.2 . 1 . . . . 9 PRO C . 11017 1 96 . 1 1 9 9 PRO CA C 13 65.8 0.2 . 1 . . . . 9 PRO CA . 11017 1 97 . 1 1 9 9 PRO CB C 13 31.5 0.2 . 1 . . . . 9 PRO CB . 11017 1 98 . 1 1 9 9 PRO CG C 13 27.9 0.2 . 1 . . . . 9 PRO CG . 11017 1 99 . 1 1 9 9 PRO CD C 13 50.2 0.2 . 1 . . . . 9 PRO CD . 11017 1 100 . 1 1 10 10 GLU H H 1 8.61 0.02 . 1 . . . . 10 GLU H . 11017 1 101 . 1 1 10 10 GLU HA H 1 3.99 0.02 . 1 . . . . 10 GLU HA . 11017 1 102 . 1 1 10 10 GLU HB2 H 1 1.93 0.02 . 2 . . . . 10 GLU HB2 . 11017 1 103 . 1 1 10 10 GLU HB3 H 1 2.05 0.02 . 2 . . . . 10 GLU HB3 . 11017 1 104 . 1 1 10 10 GLU HG2 H 1 2.29 0.02 . 2 . . . . 10 GLU HG2 . 11017 1 105 . 1 1 10 10 GLU HG3 H 1 2.36 0.02 . 2 . . . . 10 GLU HG3 . 11017 1 106 . 1 1 10 10 GLU C C 13 179.1 0.2 . 1 . . . . 10 GLU C . 11017 1 107 . 1 1 10 10 GLU CA C 13 60.0 0.2 . 1 . . . . 10 GLU CA . 11017 1 108 . 1 1 10 10 GLU CB C 13 28.8 0.2 . 1 . . . . 10 GLU CB . 11017 1 109 . 1 1 10 10 GLU CG C 13 36.6 0.2 . 1 . . . . 10 GLU CG . 11017 1 110 . 1 1 10 10 GLU N N 15 116.6 0.2 . 1 . . . . 10 GLU N . 11017 1 111 . 1 1 11 11 VAL H H 1 7.51 0.02 . 1 . . . . 11 VAL H . 11017 1 112 . 1 1 11 11 VAL HA H 1 3.61 0.02 . 1 . . . . 11 VAL HA . 11017 1 113 . 1 1 11 11 VAL HB H 1 2.24 0.02 . 1 . . . . 11 VAL HB . 11017 1 114 . 1 1 11 11 VAL HG11 H 1 1.12 0.02 . 1 . . . . 11 VAL HG1 . 11017 1 115 . 1 1 11 11 VAL HG12 H 1 1.12 0.02 . 1 . . . . 11 VAL HG1 . 11017 1 116 . 1 1 11 11 VAL HG13 H 1 1.12 0.02 . 1 . . . . 11 VAL HG1 . 11017 1 117 . 1 1 11 11 VAL HG21 H 1 1.18 0.02 . 1 . . . . 11 VAL HG2 . 11017 1 118 . 1 1 11 11 VAL HG22 H 1 1.18 0.02 . 1 . . . . 11 VAL HG2 . 11017 1 119 . 1 1 11 11 VAL HG23 H 1 1.18 0.02 . 1 . . . . 11 VAL HG2 . 11017 1 120 . 1 1 11 11 VAL C C 13 177.7 0.2 . 1 . . . . 11 VAL C . 11017 1 121 . 1 1 11 11 VAL CA C 13 66.4 0.2 . 1 . . . . 11 VAL CA . 11017 1 122 . 1 1 11 11 VAL CB C 13 31.6 0.2 . 1 . . . . 11 VAL CB . 11017 1 123 . 1 1 11 11 VAL CG1 C 13 21.5 0.02 . 1 . . . . 11 VAL CG1 . 11017 1 124 . 1 1 11 11 VAL CG2 C 13 23.4 0.02 . 1 . . . . 11 VAL CG2 . 11017 1 125 . 1 1 11 11 VAL N N 15 122.7 0.2 . 1 . . . . 11 VAL N . 11017 1 126 . 1 1 12 12 ARG H H 1 7.80 0.02 . 1 . . . . 12 ARG H . 11017 1 127 . 1 1 12 12 ARG HA H 1 3.44 0.02 . 1 . . . . 12 ARG HA . 11017 1 128 . 1 1 12 12 ARG HB2 H 1 0.82 0.02 . 2 . . . . 12 ARG HB2 . 11017 1 129 . 1 1 12 12 ARG HB3 H 1 1.22 0.02 . 2 . . . . 12 ARG HB3 . 11017 1 130 . 1 1 12 12 ARG HG2 H 1 0.82 0.02 . 2 . . . . 12 ARG HG2 . 11017 1 131 . 1 1 12 12 ARG HG3 H 1 -0.91 0.02 . 2 . . . . 12 ARG HG3 . 11017 1 132 . 1 1 12 12 ARG HD2 H 1 1.82 0.02 . 2 . . . . 12 ARG HD2 . 11017 1 133 . 1 1 12 12 ARG HD3 H 1 2.17 0.02 . 2 . . . . 12 ARG HD3 . 11017 1 134 . 1 1 12 12 ARG HE H 1 6.50 0.02 . 1 . . . . 12 ARG HE . 11017 1 135 . 1 1 12 12 ARG C C 13 178.0 0.2 . 1 . . . . 12 ARG C . 11017 1 136 . 1 1 12 12 ARG CA C 13 59.3 0.2 . 1 . . . . 12 ARG CA . 11017 1 137 . 1 1 12 12 ARG CB C 13 29.6 0.2 . 1 . . . . 12 ARG CB . 11017 1 138 . 1 1 12 12 ARG CG C 13 25.8 0.2 . 1 . . . . 12 ARG CG . 11017 1 139 . 1 1 12 12 ARG CD C 13 43.2 0.2 . 1 . . . . 12 ARG CD . 11017 1 140 . 1 1 12 12 ARG N N 15 118.7 0.2 . 1 . . . . 12 ARG N . 11017 1 141 . 1 1 12 12 ARG NE N 15 83.8 0.2 . 1 . . . . 12 ARG NE . 11017 1 142 . 1 1 13 13 GLN H H 1 8.05 0.02 . 1 . . . . 13 GLN H . 11017 1 143 . 1 1 13 13 GLN HA H 1 3.86 0.02 . 1 . . . . 13 GLN HA . 11017 1 144 . 1 1 13 13 GLN HB2 H 1 2.04 0.02 . 2 . . . . 13 GLN HB2 . 11017 1 145 . 1 1 13 13 GLN HB3 H 1 2.04 0.02 . 2 . . . . 13 GLN HB3 . 11017 1 146 . 1 1 13 13 GLN HG2 H 1 2.35 0.02 . 2 . . . . 13 GLN HG2 . 11017 1 147 . 1 1 13 13 GLN HG3 H 1 2.45 0.02 . 2 . . . . 13 GLN HG3 . 11017 1 148 . 1 1 13 13 GLN HE21 H 1 7.40 0.02 . 2 . . . . 13 GLN HE21 . 11017 1 149 . 1 1 13 13 GLN HE22 H 1 6.84 0.02 . 2 . . . . 13 GLN HE22 . 11017 1 150 . 1 1 13 13 GLN C C 13 178.8 0.2 . 1 . . . . 13 GLN C . 11017 1 151 . 1 1 13 13 GLN CA C 13 58.6 0.2 . 1 . . . . 13 GLN CA . 11017 1 152 . 1 1 13 13 GLN CB C 13 28.3 0.2 . 1 . . . . 13 GLN CB . 11017 1 153 . 1 1 13 13 GLN CG C 13 33.9 0.2 . 1 . . . . 13 GLN CG . 11017 1 154 . 1 1 13 13 GLN N N 15 116.1 0.2 . 1 . . . . 13 GLN N . 11017 1 155 . 1 1 13 13 GLN NE2 N 15 111.3 0.2 . 1 . . . . 13 GLN NE2 . 11017 1 156 . 1 1 14 14 ARG H H 1 7.75 0.02 . 1 . . . . 14 ARG H . 11017 1 157 . 1 1 14 14 ARG HA H 1 3.97 0.02 . 1 . . . . 14 ARG HA . 11017 1 158 . 1 1 14 14 ARG HB2 H 1 1.94 0.02 . 2 . . . . 14 ARG HB2 . 11017 1 159 . 1 1 14 14 ARG HB3 H 1 1.94 0.02 . 2 . . . . 14 ARG HB3 . 11017 1 160 . 1 1 14 14 ARG HG2 H 1 1.59 0.02 . 2 . . . . 14 ARG HG2 . 11017 1 161 . 1 1 14 14 ARG HG3 H 1 1.73 0.02 . 2 . . . . 14 ARG HG3 . 11017 1 162 . 1 1 14 14 ARG HD2 H 1 3.21 0.02 . 2 . . . . 14 ARG HD2 . 11017 1 163 . 1 1 14 14 ARG HD3 H 1 3.21 0.02 . 2 . . . . 14 ARG HD3 . 11017 1 164 . 1 1 14 14 ARG C C 13 177.9 0.2 . 1 . . . . 14 ARG C . 11017 1 165 . 1 1 14 14 ARG CA C 13 59.1 0.2 . 1 . . . . 14 ARG CA . 11017 1 166 . 1 1 14 14 ARG CB C 13 30.0 0.2 . 1 . . . . 14 ARG CB . 11017 1 167 . 1 1 14 14 ARG CG C 13 27.5 0.2 . 1 . . . . 14 ARG CG . 11017 1 168 . 1 1 14 14 ARG CD C 13 43.4 0.2 . 1 . . . . 14 ARG CD . 11017 1 169 . 1 1 14 14 ARG N N 15 120.4 0.2 . 1 . . . . 14 ARG N . 11017 1 170 . 1 1 15 15 ALA H H 1 8.50 0.02 . 1 . . . . 15 ALA H . 11017 1 171 . 1 1 15 15 ALA HA H 1 4.04 0.02 . 1 . . . . 15 ALA HA . 11017 1 172 . 1 1 15 15 ALA HB1 H 1 1.73 0.02 . 1 . . . . 15 ALA HB . 11017 1 173 . 1 1 15 15 ALA HB2 H 1 1.73 0.02 . 1 . . . . 15 ALA HB . 11017 1 174 . 1 1 15 15 ALA HB3 H 1 1.73 0.02 . 1 . . . . 15 ALA HB . 11017 1 175 . 1 1 15 15 ALA C C 13 178.8 0.2 . 1 . . . . 15 ALA C . 11017 1 176 . 1 1 15 15 ALA CA C 13 55.3 0.2 . 1 . . . . 15 ALA CA . 11017 1 177 . 1 1 15 15 ALA CB C 13 19.7 0.2 . 1 . . . . 15 ALA CB . 11017 1 178 . 1 1 15 15 ALA N N 15 122.2 0.2 . 1 . . . . 15 ALA N . 11017 1 179 . 1 1 16 16 VAL H H 1 8.23 0.02 . 1 . . . . 16 VAL H . 11017 1 180 . 1 1 16 16 VAL HA H 1 3.36 0.02 . 1 . . . . 16 VAL HA . 11017 1 181 . 1 1 16 16 VAL HB H 1 1.98 0.02 . 1 . . . . 16 VAL HB . 11017 1 182 . 1 1 16 16 VAL HG11 H 1 0.62 0.02 . 1 . . . . 16 VAL HG1 . 11017 1 183 . 1 1 16 16 VAL HG12 H 1 0.62 0.02 . 1 . . . . 16 VAL HG1 . 11017 1 184 . 1 1 16 16 VAL HG13 H 1 0.62 0.02 . 1 . . . . 16 VAL HG1 . 11017 1 185 . 1 1 16 16 VAL HG21 H 1 1.07 0.02 . 1 . . . . 16 VAL HG2 . 11017 1 186 . 1 1 16 16 VAL HG22 H 1 1.07 0.02 . 1 . . . . 16 VAL HG2 . 11017 1 187 . 1 1 16 16 VAL HG23 H 1 1.07 0.02 . 1 . . . . 16 VAL HG2 . 11017 1 188 . 1 1 16 16 VAL C C 13 177.7 0.2 . 1 . . . . 16 VAL C . 11017 1 189 . 1 1 16 16 VAL CA C 13 67.1 0.2 . 1 . . . . 16 VAL CA . 11017 1 190 . 1 1 16 16 VAL CB C 13 31.6 0.2 . 1 . . . . 16 VAL CB . 11017 1 191 . 1 1 16 16 VAL CG1 C 13 21.4 0.02 . 1 . . . . 16 VAL CG1 . 11017 1 192 . 1 1 16 16 VAL CG2 C 13 23.7 0.02 . 1 . . . . 16 VAL CG2 . 11017 1 193 . 1 1 16 16 VAL N N 15 116.5 0.2 . 1 . . . . 16 VAL N . 11017 1 194 . 1 1 17 17 ARG H H 1 7.90 0.02 . 1 . . . . 17 ARG H . 11017 1 195 . 1 1 17 17 ARG HA H 1 3.83 0.02 . 1 . . . . 17 ARG HA . 11017 1 196 . 1 1 17 17 ARG HB2 H 1 1.88 0.02 . 2 . . . . 17 ARG HB2 . 11017 1 197 . 1 1 17 17 ARG HB3 H 1 1.93 0.02 . 2 . . . . 17 ARG HB3 . 11017 1 198 . 1 1 17 17 ARG HG2 H 1 1.55 0.02 . 2 . . . . 17 ARG HG2 . 11017 1 199 . 1 1 17 17 ARG HG3 H 1 1.71 0.02 . 2 . . . . 17 ARG HG3 . 11017 1 200 . 1 1 17 17 ARG HD2 H 1 3.18 0.02 . 2 . . . . 17 ARG HD2 . 11017 1 201 . 1 1 17 17 ARG HD3 H 1 3.18 0.02 . 2 . . . . 17 ARG HD3 . 11017 1 202 . 1 1 17 17 ARG C C 13 178.0 0.2 . 1 . . . . 17 ARG C . 11017 1 203 . 1 1 17 17 ARG CA C 13 59.7 0.2 . 1 . . . . 17 ARG CA . 11017 1 204 . 1 1 17 17 ARG CB C 13 29.2 0.2 . 1 . . . . 17 ARG CB . 11017 1 205 . 1 1 17 17 ARG CG C 13 27.0 0.2 . 1 . . . . 17 ARG CG . 11017 1 206 . 1 1 17 17 ARG CD C 13 43.3 0.2 . 1 . . . . 17 ARG CD . 11017 1 207 . 1 1 17 17 ARG N N 15 119.0 0.2 . 1 . . . . 17 ARG N . 11017 1 208 . 1 1 18 18 MET H H 1 8.21 0.02 . 1 . . . . 18 MET H . 11017 1 209 . 1 1 18 18 MET HA H 1 4.09 0.02 . 1 . . . . 18 MET HA . 11017 1 210 . 1 1 18 18 MET HB2 H 1 2.08 0.02 . 2 . . . . 18 MET HB2 . 11017 1 211 . 1 1 18 18 MET HB3 H 1 2.35 0.02 . 2 . . . . 18 MET HB3 . 11017 1 212 . 1 1 18 18 MET HG2 H 1 2.49 0.02 . 2 . . . . 18 MET HG2 . 11017 1 213 . 1 1 18 18 MET HG3 H 1 2.81 0.02 . 2 . . . . 18 MET HG3 . 11017 1 214 . 1 1 18 18 MET HE1 H 1 2.05 0.02 . 1 . . . . 18 MET HE . 11017 1 215 . 1 1 18 18 MET HE2 H 1 2.05 0.02 . 1 . . . . 18 MET HE . 11017 1 216 . 1 1 18 18 MET HE3 H 1 2.05 0.02 . 1 . . . . 18 MET HE . 11017 1 217 . 1 1 18 18 MET C C 13 179.4 0.2 . 1 . . . . 18 MET C . 11017 1 218 . 1 1 18 18 MET CA C 13 59.5 0.2 . 1 . . . . 18 MET CA . 11017 1 219 . 1 1 18 18 MET CB C 13 33.6 0.2 . 1 . . . . 18 MET CB . 11017 1 220 . 1 1 18 18 MET CG C 13 32.4 0.2 . 1 . . . . 18 MET CG . 11017 1 221 . 1 1 18 18 MET CE C 13 16.8 0.2 . 1 . . . . 18 MET CE . 11017 1 222 . 1 1 18 18 MET N N 15 117.3 0.2 . 1 . . . . 18 MET N . 11017 1 223 . 1 1 19 19 VAL H H 1 7.79 0.02 . 1 . . . . 19 VAL H . 11017 1 224 . 1 1 19 19 VAL HA H 1 3.39 0.02 . 1 . . . . 19 VAL HA . 11017 1 225 . 1 1 19 19 VAL HB H 1 2.42 0.02 . 1 . . . . 19 VAL HB . 11017 1 226 . 1 1 19 19 VAL HG11 H 1 0.84 0.02 . 1 . . . . 19 VAL HG1 . 11017 1 227 . 1 1 19 19 VAL HG12 H 1 0.84 0.02 . 1 . . . . 19 VAL HG1 . 11017 1 228 . 1 1 19 19 VAL HG13 H 1 0.84 0.02 . 1 . . . . 19 VAL HG1 . 11017 1 229 . 1 1 19 19 VAL HG21 H 1 0.92 0.02 . 1 . . . . 19 VAL HG2 . 11017 1 230 . 1 1 19 19 VAL HG22 H 1 0.92 0.02 . 1 . . . . 19 VAL HG2 . 11017 1 231 . 1 1 19 19 VAL HG23 H 1 0.92 0.02 . 1 . . . . 19 VAL HG2 . 11017 1 232 . 1 1 19 19 VAL C C 13 177.2 0.2 . 1 . . . . 19 VAL C . 11017 1 233 . 1 1 19 19 VAL CA C 13 66.1 0.2 . 1 . . . . 19 VAL CA . 11017 1 234 . 1 1 19 19 VAL CB C 13 31.6 0.2 . 1 . . . . 19 VAL CB . 11017 1 235 . 1 1 19 19 VAL CG1 C 13 21.0 0.02 . 1 . . . . 19 VAL CG1 . 11017 1 236 . 1 1 19 19 VAL CG2 C 13 24.0 0.02 . 1 . . . . 19 VAL CG2 . 11017 1 237 . 1 1 19 19 VAL N N 15 119.9 0.2 . 1 . . . . 19 VAL N . 11017 1 238 . 1 1 20 20 LEU H H 1 8.28 0.02 . 1 . . . . 20 LEU H . 11017 1 239 . 1 1 20 20 LEU HA H 1 4.07 0.02 . 1 . . . . 20 LEU HA . 11017 1 240 . 1 1 20 20 LEU HB2 H 1 1.55 0.02 . 2 . . . . 20 LEU HB2 . 11017 1 241 . 1 1 20 20 LEU HB3 H 1 1.86 0.02 . 2 . . . . 20 LEU HB3 . 11017 1 242 . 1 1 20 20 LEU HG H 1 1.88 0.02 . 1 . . . . 20 LEU HG . 11017 1 243 . 1 1 20 20 LEU HD11 H 1 0.77 0.02 . 1 . . . . 20 LEU HD1 . 11017 1 244 . 1 1 20 20 LEU HD12 H 1 0.77 0.02 . 1 . . . . 20 LEU HD1 . 11017 1 245 . 1 1 20 20 LEU HD13 H 1 0.77 0.02 . 1 . . . . 20 LEU HD1 . 11017 1 246 . 1 1 20 20 LEU HD21 H 1 0.86 0.02 . 1 . . . . 20 LEU HD2 . 11017 1 247 . 1 1 20 20 LEU HD22 H 1 0.86 0.02 . 1 . . . . 20 LEU HD2 . 11017 1 248 . 1 1 20 20 LEU HD23 H 1 0.86 0.02 . 1 . . . . 20 LEU HD2 . 11017 1 249 . 1 1 20 20 LEU C C 13 180.6 0.2 . 1 . . . . 20 LEU C . 11017 1 250 . 1 1 20 20 LEU CA C 13 57.9 0.2 . 1 . . . . 20 LEU CA . 11017 1 251 . 1 1 20 20 LEU CB C 13 40.8 0.2 . 1 . . . . 20 LEU CB . 11017 1 252 . 1 1 20 20 LEU CG C 13 26.9 0.2 . 1 . . . . 20 LEU CG . 11017 1 253 . 1 1 20 20 LEU CD1 C 13 25.5 0.02 . 1 . . . . 20 LEU CD1 . 11017 1 254 . 1 1 20 20 LEU CD2 C 13 22.0 0.02 . 1 . . . . 20 LEU CD2 . 11017 1 255 . 1 1 20 20 LEU N N 15 118.4 0.2 . 1 . . . . 20 LEU N . 11017 1 256 . 1 1 21 21 GLU H H 1 8.69 0.02 . 1 . . . . 21 GLU H . 11017 1 257 . 1 1 21 21 GLU HA H 1 4.23 0.02 . 1 . . . . 21 GLU HA . 11017 1 258 . 1 1 21 21 GLU HB2 H 1 2.09 0.02 . 2 . . . . 21 GLU HB2 . 11017 1 259 . 1 1 21 21 GLU HB3 H 1 2.09 0.02 . 2 . . . . 21 GLU HB3 . 11017 1 260 . 1 1 21 21 GLU HG2 H 1 2.35 0.02 . 2 . . . . 21 GLU HG2 . 11017 1 261 . 1 1 21 21 GLU HG3 H 1 2.49 0.02 . 2 . . . . 21 GLU HG3 . 11017 1 262 . 1 1 21 21 GLU C C 13 178.2 0.2 . 1 . . . . 21 GLU C . 11017 1 263 . 1 1 21 21 GLU CA C 13 57.9 0.2 . 1 . . . . 21 GLU CA . 11017 1 264 . 1 1 21 21 GLU CB C 13 29.7 0.2 . 1 . . . . 21 GLU CB . 11017 1 265 . 1 1 21 21 GLU CG C 13 36.7 0.2 . 1 . . . . 21 GLU CG . 11017 1 266 . 1 1 21 21 GLU N N 15 115.9 0.2 . 1 . . . . 21 GLU N . 11017 1 267 . 1 1 22 22 SER H H 1 7.58 0.02 . 1 . . . . 22 SER H . 11017 1 268 . 1 1 22 22 SER HA H 1 4.79 0.02 . 1 . . . . 22 SER HA . 11017 1 269 . 1 1 22 22 SER HB2 H 1 3.93 0.02 . 2 . . . . 22 SER HB2 . 11017 1 270 . 1 1 22 22 SER HB3 H 1 4.11 0.02 . 2 . . . . 22 SER HB3 . 11017 1 271 . 1 1 22 22 SER C C 13 175.2 0.2 . 1 . . . . 22 SER C . 11017 1 272 . 1 1 22 22 SER CA C 13 59.5 0.2 . 1 . . . . 22 SER CA . 11017 1 273 . 1 1 22 22 SER CB C 13 64.5 0.2 . 1 . . . . 22 SER CB . 11017 1 274 . 1 1 22 22 SER N N 15 113.0 0.2 . 1 . . . . 22 SER N . 11017 1 275 . 1 1 23 23 GLN H H 1 7.78 0.02 . 1 . . . . 23 GLN H . 11017 1 276 . 1 1 23 23 GLN HA H 1 4.80 0.02 . 1 . . . . 23 GLN HA . 11017 1 277 . 1 1 23 23 GLN HB2 H 1 2.14 0.02 . 2 . . . . 23 GLN HB2 . 11017 1 278 . 1 1 23 23 GLN HB3 H 1 2.21 0.02 . 2 . . . . 23 GLN HB3 . 11017 1 279 . 1 1 23 23 GLN HG2 H 1 2.37 0.02 . 2 . . . . 23 GLN HG2 . 11017 1 280 . 1 1 23 23 GLN HG3 H 1 2.58 0.02 . 2 . . . . 23 GLN HG3 . 11017 1 281 . 1 1 23 23 GLN HE21 H 1 7.46 0.02 . 1 . . . . 23 GLN HE21 . 11017 1 282 . 1 1 23 23 GLN HE22 H 1 6.93 0.02 . 1 . . . . 23 GLN HE22 . 11017 1 283 . 1 1 23 23 GLN C C 13 177.1 0.2 . 1 . . . . 23 GLN C . 11017 1 284 . 1 1 23 23 GLN CA C 13 57.8 0.2 . 1 . . . . 23 GLN CA . 11017 1 285 . 1 1 23 23 GLN CB C 13 28.1 0.2 . 1 . . . . 23 GLN CB . 11017 1 286 . 1 1 23 23 GLN CG C 13 32.6 0.2 . 1 . . . . 23 GLN CG . 11017 1 287 . 1 1 23 23 GLN N N 15 119.9 0.2 . 1 . . . . 23 GLN N . 11017 1 288 . 1 1 23 23 GLN NE2 N 15 110.4 0.2 . 1 . . . . 23 GLN NE2 . 11017 1 289 . 1 1 24 24 GLY H H 1 8.68 0.02 . 1 . . . . 24 GLY H . 11017 1 290 . 1 1 24 24 GLY HA2 H 1 3.86 0.02 . 2 . . . . 24 GLY HA2 . 11017 1 291 . 1 1 24 24 GLY HA3 H 1 4.11 0.02 . 2 . . . . 24 GLY HA3 . 11017 1 292 . 1 1 24 24 GLY C C 13 175.1 0.2 . 1 . . . . 24 GLY C . 11017 1 293 . 1 1 24 24 GLY CA C 13 45.9 0.2 . 1 . . . . 24 GLY CA . 11017 1 294 . 1 1 24 24 GLY N N 15 108.5 0.2 . 1 . . . . 24 GLY N . 11017 1 295 . 1 1 25 25 GLU H H 1 8.11 0.02 . 1 . . . . 25 GLU H . 11017 1 296 . 1 1 25 25 GLU HA H 1 4.21 0.02 . 1 . . . . 25 GLU HA . 11017 1 297 . 1 1 25 25 GLU HB2 H 1 1.92 0.02 . 2 . . . . 25 GLU HB2 . 11017 1 298 . 1 1 25 25 GLU HB3 H 1 1.92 0.02 . 2 . . . . 25 GLU HB3 . 11017 1 299 . 1 1 25 25 GLU HG2 H 1 2.13 0.02 . 2 . . . . 25 GLU HG2 . 11017 1 300 . 1 1 25 25 GLU HG3 H 1 2.19 0.02 . 2 . . . . 25 GLU HG3 . 11017 1 301 . 1 1 25 25 GLU C C 13 175.4 0.2 . 1 . . . . 25 GLU C . 11017 1 302 . 1 1 25 25 GLU CA C 13 56.1 0.2 . 1 . . . . 25 GLU CA . 11017 1 303 . 1 1 25 25 GLU CB C 13 29.7 0.2 . 1 . . . . 25 GLU CB . 11017 1 304 . 1 1 25 25 GLU CG C 13 36.2 0.2 . 1 . . . . 25 GLU CG . 11017 1 305 . 1 1 25 25 GLU N N 15 118.2 0.2 . 1 . . . . 25 GLU N . 11017 1 306 . 1 1 26 26 TYR H H 1 7.69 0.02 . 1 . . . . 26 TYR H . 11017 1 307 . 1 1 26 26 TYR HA H 1 4.69 0.02 . 1 . . . . 26 TYR HA . 11017 1 308 . 1 1 26 26 TYR HB2 H 1 2.98 0.02 . 2 . . . . 26 TYR HB2 . 11017 1 309 . 1 1 26 26 TYR HB3 H 1 3.09 0.02 . 2 . . . . 26 TYR HB3 . 11017 1 310 . 1 1 26 26 TYR HD1 H 1 7.19 0.02 . 3 . . . . 26 TYR HD1 . 11017 1 311 . 1 1 26 26 TYR HD2 H 1 7.19 0.02 . 3 . . . . 26 TYR HD2 . 11017 1 312 . 1 1 26 26 TYR HE1 H 1 6.74 0.02 . 3 . . . . 26 TYR HE1 . 11017 1 313 . 1 1 26 26 TYR HE2 H 1 6.74 0.02 . 3 . . . . 26 TYR HE2 . 11017 1 314 . 1 1 26 26 TYR C C 13 175.8 0.2 . 1 . . . . 26 TYR C . 11017 1 315 . 1 1 26 26 TYR CA C 13 57.0 0.2 . 1 . . . . 26 TYR CA . 11017 1 316 . 1 1 26 26 TYR CB C 13 42.2 0.2 . 1 . . . . 26 TYR CB . 11017 1 317 . 1 1 26 26 TYR CD1 C 13 134.2 0.02 . 3 . . . . 26 TYR CD1 . 11017 1 318 . 1 1 26 26 TYR CD2 C 13 134.2 0.02 . 3 . . . . 26 TYR CD2 . 11017 1 319 . 1 1 26 26 TYR CE1 C 13 117.7 0.02 . 3 . . . . 26 TYR CE1 . 11017 1 320 . 1 1 26 26 TYR CE2 C 13 117.7 0.02 . 3 . . . . 26 TYR CE2 . 11017 1 321 . 1 1 26 26 TYR N N 15 117.7 0.2 . 1 . . . . 26 TYR N . 11017 1 322 . 1 1 27 27 ASP H H 1 8.85 0.02 . 1 . . . . 27 ASP H . 11017 1 323 . 1 1 27 27 ASP HA H 1 4.52 0.02 . 1 . . . . 27 ASP HA . 11017 1 324 . 1 1 27 27 ASP HB2 H 1 2.74 0.02 . 2 . . . . 27 ASP HB2 . 11017 1 325 . 1 1 27 27 ASP HB3 H 1 2.74 0.02 . 2 . . . . 27 ASP HB3 . 11017 1 326 . 1 1 27 27 ASP C C 13 175.9 0.2 . 1 . . . . 27 ASP C . 11017 1 327 . 1 1 27 27 ASP CA C 13 55.4 0.2 . 1 . . . . 27 ASP CA . 11017 1 328 . 1 1 27 27 ASP CB C 13 41.2 0.2 . 1 . . . . 27 ASP CB . 11017 1 329 . 1 1 27 27 ASP N N 15 117.5 0.2 . 1 . . . . 27 ASP N . 11017 1 330 . 1 1 28 28 SER H H 1 7.55 0.02 . 1 . . . . 28 SER H . 11017 1 331 . 1 1 28 28 SER HA H 1 4.74 0.02 . 1 . . . . 28 SER HA . 11017 1 332 . 1 1 28 28 SER HB2 H 1 4.18 0.02 . 2 . . . . 28 SER HB2 . 11017 1 333 . 1 1 28 28 SER HB3 H 1 4.31 0.02 . 2 . . . . 28 SER HB3 . 11017 1 334 . 1 1 28 28 SER CA C 13 57.2 0.2 . 1 . . . . 28 SER CA . 11017 1 335 . 1 1 28 28 SER CB C 13 65.8 0.2 . 1 . . . . 28 SER CB . 11017 1 336 . 1 1 28 28 SER N N 15 109.0 0.2 . 1 . . . . 28 SER N . 11017 1 337 . 1 1 29 29 GLN HA H 1 3.95 0.02 . 1 . . . . 29 GLN HA . 11017 1 338 . 1 1 29 29 GLN HB2 H 1 2.23 0.02 . 2 . . . . 29 GLN HB2 . 11017 1 339 . 1 1 29 29 GLN HB3 H 1 2.23 0.02 . 2 . . . . 29 GLN HB3 . 11017 1 340 . 1 1 29 29 GLN HG2 H 1 2.08 0.02 . 2 . . . . 29 GLN HG2 . 11017 1 341 . 1 1 29 29 GLN HG3 H 1 2.35 0.02 . 2 . . . . 29 GLN HG3 . 11017 1 342 . 1 1 29 29 GLN HE21 H 1 7.97 0.02 . 1 . . . . 29 GLN HE21 . 11017 1 343 . 1 1 29 29 GLN HE22 H 1 7.22 0.02 . 1 . . . . 29 GLN HE22 . 11017 1 344 . 1 1 29 29 GLN C C 13 178.1 0.2 . 1 . . . . 29 GLN C . 11017 1 345 . 1 1 29 29 GLN CA C 13 60.2 0.2 . 1 . . . . 29 GLN CA . 11017 1 346 . 1 1 29 29 GLN CB C 13 29.9 0.2 . 1 . . . . 29 GLN CB . 11017 1 347 . 1 1 29 29 GLN CG C 13 35.6 0.2 . 1 . . . . 29 GLN CG . 11017 1 348 . 1 1 29 29 GLN NE2 N 15 113.2 0.2 . 1 . . . . 29 GLN NE2 . 11017 1 349 . 1 1 30 30 TRP H H 1 9.01 0.02 . 1 . . . . 30 TRP H . 11017 1 350 . 1 1 30 30 TRP HA H 1 4.72 0.02 . 1 . . . . 30 TRP HA . 11017 1 351 . 1 1 30 30 TRP HB2 H 1 3.09 0.02 . 2 . . . . 30 TRP HB2 . 11017 1 352 . 1 1 30 30 TRP HB3 H 1 3.52 0.02 . 2 . . . . 30 TRP HB3 . 11017 1 353 . 1 1 30 30 TRP HD1 H 1 7.10 0.02 . 1 . . . . 30 TRP HD1 . 11017 1 354 . 1 1 30 30 TRP HE1 H 1 10.05 0.02 . 1 . . . . 30 TRP HE1 . 11017 1 355 . 1 1 30 30 TRP HE3 H 1 7.40 0.02 . 1 . . . . 30 TRP HE3 . 11017 1 356 . 1 1 30 30 TRP HZ2 H 1 7.32 0.02 . 1 . . . . 30 TRP HZ2 . 11017 1 357 . 1 1 30 30 TRP HZ3 H 1 6.65 0.02 . 1 . . . . 30 TRP HZ3 . 11017 1 358 . 1 1 30 30 TRP HH2 H 1 6.76 0.02 . 1 . . . . 30 TRP HH2 . 11017 1 359 . 1 1 30 30 TRP C C 13 177.1 0.2 . 1 . . . . 30 TRP C . 11017 1 360 . 1 1 30 30 TRP CA C 13 59.3 0.2 . 1 . . . . 30 TRP CA . 11017 1 361 . 1 1 30 30 TRP CB C 13 30.0 0.2 . 1 . . . . 30 TRP CB . 11017 1 362 . 1 1 30 30 TRP CD1 C 13 127.0 0.2 . 1 . . . . 30 TRP CD1 . 11017 1 363 . 1 1 30 30 TRP CE3 C 13 120.8 0.2 . 1 . . . . 30 TRP CE3 . 11017 1 364 . 1 1 30 30 TRP CZ2 C 13 114.8 0.2 . 1 . . . . 30 TRP CZ2 . 11017 1 365 . 1 1 30 30 TRP CZ3 C 13 121.3 0.2 . 1 . . . . 30 TRP CZ3 . 11017 1 366 . 1 1 30 30 TRP CH2 C 13 124.2 0.2 . 1 . . . . 30 TRP CH2 . 11017 1 367 . 1 1 30 30 TRP N N 15 121.4 0.2 . 1 . . . . 30 TRP N . 11017 1 368 . 1 1 30 30 TRP NE1 N 15 129.3 0.2 . 1 . . . . 30 TRP NE1 . 11017 1 369 . 1 1 31 31 ALA H H 1 8.36 0.02 . 1 . . . . 31 ALA H . 11017 1 370 . 1 1 31 31 ALA HA H 1 3.79 0.02 . 1 . . . . 31 ALA HA . 11017 1 371 . 1 1 31 31 ALA HB1 H 1 1.59 0.02 . 1 . . . . 31 ALA HB . 11017 1 372 . 1 1 31 31 ALA HB2 H 1 1.59 0.02 . 1 . . . . 31 ALA HB . 11017 1 373 . 1 1 31 31 ALA HB3 H 1 1.59 0.02 . 1 . . . . 31 ALA HB . 11017 1 374 . 1 1 31 31 ALA C C 13 180.3 0.2 . 1 . . . . 31 ALA C . 11017 1 375 . 1 1 31 31 ALA CA C 13 55.3 0.2 . 1 . . . . 31 ALA CA . 11017 1 376 . 1 1 31 31 ALA CB C 13 18.2 0.2 . 1 . . . . 31 ALA CB . 11017 1 377 . 1 1 31 31 ALA N N 15 121.6 0.2 . 1 . . . . 31 ALA N . 11017 1 378 . 1 1 32 32 THR H H 1 7.42 0.02 . 1 . . . . 32 THR H . 11017 1 379 . 1 1 32 32 THR HA H 1 2.62 0.02 . 1 . . . . 32 THR HA . 11017 1 380 . 1 1 32 32 THR HB H 1 4.40 0.02 . 1 . . . . 32 THR HB . 11017 1 381 . 1 1 32 32 THR HG21 H 1 1.11 0.02 . 1 . . . . 32 THR HG2 . 11017 1 382 . 1 1 32 32 THR HG22 H 1 1.11 0.02 . 1 . . . . 32 THR HG2 . 11017 1 383 . 1 1 32 32 THR HG23 H 1 1.11 0.02 . 1 . . . . 32 THR HG2 . 11017 1 384 . 1 1 32 32 THR C C 13 176.7 0.2 . 1 . . . . 32 THR C . 11017 1 385 . 1 1 32 32 THR CA C 13 66.2 0.2 . 1 . . . . 32 THR CA . 11017 1 386 . 1 1 32 32 THR CB C 13 67.8 0.2 . 1 . . . . 32 THR CB . 11017 1 387 . 1 1 32 32 THR CG2 C 13 22.2 0.2 . 1 . . . . 32 THR CG2 . 11017 1 388 . 1 1 32 32 THR N N 15 115.7 0.2 . 1 . . . . 32 THR N . 11017 1 389 . 1 1 33 33 ILE H H 1 8.49 0.02 . 1 . . . . 33 ILE H . 11017 1 390 . 1 1 33 33 ILE HA H 1 3.18 0.02 . 1 . . . . 33 ILE HA . 11017 1 391 . 1 1 33 33 ILE HB H 1 1.96 0.02 . 1 . . . . 33 ILE HB . 11017 1 392 . 1 1 33 33 ILE HG12 H 1 0.71 0.02 . 2 . . . . 33 ILE HG12 . 11017 1 393 . 1 1 33 33 ILE HG13 H 1 1.84 0.02 . 2 . . . . 33 ILE HG13 . 11017 1 394 . 1 1 33 33 ILE HG21 H 1 0.70 0.02 . 1 . . . . 33 ILE HG2 . 11017 1 395 . 1 1 33 33 ILE HG22 H 1 0.70 0.02 . 1 . . . . 33 ILE HG2 . 11017 1 396 . 1 1 33 33 ILE HG23 H 1 0.70 0.02 . 1 . . . . 33 ILE HG2 . 11017 1 397 . 1 1 33 33 ILE HD11 H 1 0.94 0.02 . 1 . . . . 33 ILE HD1 . 11017 1 398 . 1 1 33 33 ILE HD12 H 1 0.94 0.02 . 1 . . . . 33 ILE HD1 . 11017 1 399 . 1 1 33 33 ILE HD13 H 1 0.94 0.02 . 1 . . . . 33 ILE HD1 . 11017 1 400 . 1 1 33 33 ILE C C 13 177.3 0.2 . 1 . . . . 33 ILE C . 11017 1 401 . 1 1 33 33 ILE CA C 13 65.9 0.2 . 1 . . . . 33 ILE CA . 11017 1 402 . 1 1 33 33 ILE CB C 13 37.7 0.2 . 1 . . . . 33 ILE CB . 11017 1 403 . 1 1 33 33 ILE CG1 C 13 31.8 0.2 . 1 . . . . 33 ILE CG1 . 11017 1 404 . 1 1 33 33 ILE CG2 C 13 18.5 0.2 . 1 . . . . 33 ILE CG2 . 11017 1 405 . 1 1 33 33 ILE CD1 C 13 13.9 0.2 . 1 . . . . 33 ILE CD1 . 11017 1 406 . 1 1 33 33 ILE N N 15 124.1 0.2 . 1 . . . . 33 ILE N . 11017 1 407 . 1 1 34 34 CYS H H 1 8.06 0.02 . 1 . . . . 34 CYS H . 11017 1 408 . 1 1 34 34 CYS HA H 1 3.61 0.02 . 1 . . . . 34 CYS HA . 11017 1 409 . 1 1 34 34 CYS HB2 H 1 2.34 0.02 . 2 . . . . 34 CYS HB2 . 11017 1 410 . 1 1 34 34 CYS HB3 H 1 2.47 0.02 . 2 . . . . 34 CYS HB3 . 11017 1 411 . 1 1 34 34 CYS C C 13 175.8 0.2 . 1 . . . . 34 CYS C . 11017 1 412 . 1 1 34 34 CYS CA C 13 63.8 0.2 . 1 . . . . 34 CYS CA . 11017 1 413 . 1 1 34 34 CYS CB C 13 26.4 0.2 . 1 . . . . 34 CYS CB . 11017 1 414 . 1 1 34 34 CYS N N 15 115.9 0.2 . 1 . . . . 34 CYS N . 11017 1 415 . 1 1 35 35 SER H H 1 7.15 0.02 . 1 . . . . 35 SER H . 11017 1 416 . 1 1 35 35 SER HA H 1 4.26 0.02 . 1 . . . . 35 SER HA . 11017 1 417 . 1 1 35 35 SER HB2 H 1 3.76 0.02 . 2 . . . . 35 SER HB2 . 11017 1 418 . 1 1 35 35 SER HB3 H 1 3.76 0.02 . 2 . . . . 35 SER HB3 . 11017 1 419 . 1 1 35 35 SER C C 13 175.5 0.2 . 1 . . . . 35 SER C . 11017 1 420 . 1 1 35 35 SER CA C 13 60.2 0.2 . 1 . . . . 35 SER CA . 11017 1 421 . 1 1 35 35 SER CB C 13 63.6 0.2 . 1 . . . . 35 SER CB . 11017 1 422 . 1 1 35 35 SER N N 15 113.6 0.2 . 1 . . . . 35 SER N . 11017 1 423 . 1 1 36 36 ILE H H 1 7.65 0.02 . 1 . . . . 36 ILE H . 11017 1 424 . 1 1 36 36 ILE HA H 1 3.85 0.02 . 1 . . . . 36 ILE HA . 11017 1 425 . 1 1 36 36 ILE HB H 1 1.52 0.02 . 1 . . . . 36 ILE HB . 11017 1 426 . 1 1 36 36 ILE HG12 H 1 1.22 0.02 . 2 . . . . 36 ILE HG12 . 11017 1 427 . 1 1 36 36 ILE HG13 H 1 1.43 0.02 . 2 . . . . 36 ILE HG13 . 11017 1 428 . 1 1 36 36 ILE HG21 H 1 0.83 0.02 . 1 . . . . 36 ILE HG2 . 11017 1 429 . 1 1 36 36 ILE HG22 H 1 0.83 0.02 . 1 . . . . 36 ILE HG2 . 11017 1 430 . 1 1 36 36 ILE HG23 H 1 0.83 0.02 . 1 . . . . 36 ILE HG2 . 11017 1 431 . 1 1 36 36 ILE HD11 H 1 0.66 0.02 . 1 . . . . 36 ILE HD1 . 11017 1 432 . 1 1 36 36 ILE HD12 H 1 0.66 0.02 . 1 . . . . 36 ILE HD1 . 11017 1 433 . 1 1 36 36 ILE HD13 H 1 0.66 0.02 . 1 . . . . 36 ILE HD1 . 11017 1 434 . 1 1 36 36 ILE C C 13 176.9 0.2 . 1 . . . . 36 ILE C . 11017 1 435 . 1 1 36 36 ILE CA C 13 61.7 0.2 . 1 . . . . 36 ILE CA . 11017 1 436 . 1 1 36 36 ILE CB C 13 37.7 0.2 . 1 . . . . 36 ILE CB . 11017 1 437 . 1 1 36 36 ILE CG1 C 13 28.6 0.2 . 1 . . . . 36 ILE CG1 . 11017 1 438 . 1 1 36 36 ILE CG2 C 13 18.4 0.2 . 1 . . . . 36 ILE CG2 . 11017 1 439 . 1 1 36 36 ILE CD1 C 13 11.7 0.2 . 1 . . . . 36 ILE CD1 . 11017 1 440 . 1 1 36 36 ILE N N 15 120.7 0.2 . 1 . . . . 36 ILE N . 11017 1 441 . 1 1 37 37 ALA H H 1 8.20 0.02 . 1 . . . . 37 ALA H . 11017 1 442 . 1 1 37 37 ALA HA H 1 3.86 0.02 . 1 . . . . 37 ALA HA . 11017 1 443 . 1 1 37 37 ALA HB1 H 1 1.16 0.02 . 1 . . . . 37 ALA HB . 11017 1 444 . 1 1 37 37 ALA HB2 H 1 1.16 0.02 . 1 . . . . 37 ALA HB . 11017 1 445 . 1 1 37 37 ALA HB3 H 1 1.16 0.02 . 1 . . . . 37 ALA HB . 11017 1 446 . 1 1 37 37 ALA CA C 13 57.4 0.2 . 1 . . . . 37 ALA CA . 11017 1 447 . 1 1 37 37 ALA CB C 13 14.9 0.2 . 1 . . . . 37 ALA CB . 11017 1 448 . 1 1 37 37 ALA N N 15 122.2 0.2 . 1 . . . . 37 ALA N . 11017 1 449 . 1 1 38 38 PRO HA H 1 4.47 0.02 . 1 . . . . 38 PRO HA . 11017 1 450 . 1 1 38 38 PRO HB2 H 1 1.77 0.02 . 2 . . . . 38 PRO HB2 . 11017 1 451 . 1 1 38 38 PRO HB3 H 1 2.34 0.02 . 2 . . . . 38 PRO HB3 . 11017 1 452 . 1 1 38 38 PRO HG2 H 1 1.98 0.02 . 2 . . . . 38 PRO HG2 . 11017 1 453 . 1 1 38 38 PRO HG3 H 1 1.98 0.02 . 2 . . . . 38 PRO HG3 . 11017 1 454 . 1 1 38 38 PRO HD2 H 1 3.38 0.02 . 2 . . . . 38 PRO HD2 . 11017 1 455 . 1 1 38 38 PRO HD3 H 1 3.41 0.02 . 2 . . . . 38 PRO HD3 . 11017 1 456 . 1 1 38 38 PRO C C 13 178.8 0.2 . 1 . . . . 38 PRO C . 11017 1 457 . 1 1 38 38 PRO CA C 13 65.6 0.2 . 1 . . . . 38 PRO CA . 11017 1 458 . 1 1 38 38 PRO CB C 13 31.0 0.2 . 1 . . . . 38 PRO CB . 11017 1 459 . 1 1 38 38 PRO CG C 13 27.8 0.2 . 1 . . . . 38 PRO CG . 11017 1 460 . 1 1 38 38 PRO CD C 13 50.7 0.2 . 1 . . . . 38 PRO CD . 11017 1 461 . 1 1 39 39 LYS H H 1 7.68 0.02 . 1 . . . . 39 LYS H . 11017 1 462 . 1 1 39 39 LYS HA H 1 4.15 0.02 . 1 . . . . 39 LYS HA . 11017 1 463 . 1 1 39 39 LYS HB2 H 1 1.97 0.02 . 2 . . . . 39 LYS HB2 . 11017 1 464 . 1 1 39 39 LYS HB3 H 1 2.06 0.02 . 2 . . . . 39 LYS HB3 . 11017 1 465 . 1 1 39 39 LYS HG2 H 1 1.48 0.02 . 2 . . . . 39 LYS HG2 . 11017 1 466 . 1 1 39 39 LYS HG3 H 1 1.59 0.02 . 2 . . . . 39 LYS HG3 . 11017 1 467 . 1 1 39 39 LYS HD2 H 1 1.64 0.02 . 2 . . . . 39 LYS HD2 . 11017 1 468 . 1 1 39 39 LYS HD3 H 1 1.64 0.02 . 2 . . . . 39 LYS HD3 . 11017 1 469 . 1 1 39 39 LYS HE2 H 1 3.00 0.02 . 2 . . . . 39 LYS HE2 . 11017 1 470 . 1 1 39 39 LYS HE3 H 1 3.00 0.02 . 2 . . . . 39 LYS HE3 . 11017 1 471 . 1 1 39 39 LYS C C 13 177.8 0.2 . 1 . . . . 39 LYS C . 11017 1 472 . 1 1 39 39 LYS CA C 13 58.0 0.2 . 1 . . . . 39 LYS CA . 11017 1 473 . 1 1 39 39 LYS CB C 13 31.8 0.2 . 1 . . . . 39 LYS CB . 11017 1 474 . 1 1 39 39 LYS CG C 13 25.3 0.2 . 1 . . . . 39 LYS CG . 11017 1 475 . 1 1 39 39 LYS CD C 13 29.2 0.2 . 1 . . . . 39 LYS CD . 11017 1 476 . 1 1 39 39 LYS CE C 13 42.0 0.2 . 1 . . . . 39 LYS CE . 11017 1 477 . 1 1 39 39 LYS N N 15 115.5 0.2 . 1 . . . . 39 LYS N . 11017 1 478 . 1 1 40 40 ILE H H 1 7.54 0.02 . 1 . . . . 40 ILE H . 11017 1 479 . 1 1 40 40 ILE HA H 1 4.13 0.02 . 1 . . . . 40 ILE HA . 11017 1 480 . 1 1 40 40 ILE HB H 1 2.35 0.02 . 1 . . . . 40 ILE HB . 11017 1 481 . 1 1 40 40 ILE HG12 H 1 1.22 0.02 . 2 . . . . 40 ILE HG12 . 11017 1 482 . 1 1 40 40 ILE HG13 H 1 1.74 0.02 . 2 . . . . 40 ILE HG13 . 11017 1 483 . 1 1 40 40 ILE HG21 H 1 0.88 0.02 . 1 . . . . 40 ILE HG2 . 11017 1 484 . 1 1 40 40 ILE HG22 H 1 0.88 0.02 . 1 . . . . 40 ILE HG2 . 11017 1 485 . 1 1 40 40 ILE HG23 H 1 0.88 0.02 . 1 . . . . 40 ILE HG2 . 11017 1 486 . 1 1 40 40 ILE HD11 H 1 0.76 0.02 . 1 . . . . 40 ILE HD1 . 11017 1 487 . 1 1 40 40 ILE HD12 H 1 0.76 0.02 . 1 . . . . 40 ILE HD1 . 11017 1 488 . 1 1 40 40 ILE HD13 H 1 0.76 0.02 . 1 . . . . 40 ILE HD1 . 11017 1 489 . 1 1 40 40 ILE C C 13 176.5 0.2 . 1 . . . . 40 ILE C . 11017 1 490 . 1 1 40 40 ILE CA C 13 59.6 0.2 . 1 . . . . 40 ILE CA . 11017 1 491 . 1 1 40 40 ILE CB C 13 37.3 0.2 . 1 . . . . 40 ILE CB . 11017 1 492 . 1 1 40 40 ILE CG1 C 13 26.9 0.2 . 1 . . . . 40 ILE CG1 . 11017 1 493 . 1 1 40 40 ILE CG2 C 13 17.7 0.2 . 1 . . . . 40 ILE CG2 . 11017 1 494 . 1 1 40 40 ILE CD1 C 13 9.4 0.2 . 1 . . . . 40 ILE CD1 . 11017 1 495 . 1 1 40 40 ILE N N 15 117.5 0.2 . 1 . . . . 40 ILE N . 11017 1 496 . 1 1 41 41 GLY H H 1 8.43 0.02 . 1 . . . . 41 GLY H . 11017 1 497 . 1 1 41 41 GLY HA2 H 1 4.55 0.02 . 2 . . . . 41 GLY HA2 . 11017 1 498 . 1 1 41 41 GLY HA3 H 1 3.79 0.02 . 2 . . . . 41 GLY HA3 . 11017 1 499 . 1 1 41 41 GLY C C 13 173.9 0.2 . 1 . . . . 41 GLY C . 11017 1 500 . 1 1 41 41 GLY CA C 13 44.9 0.2 . 1 . . . . 41 GLY CA . 11017 1 501 . 1 1 41 41 GLY N N 15 105.1 0.2 . 1 . . . . 41 GLY N . 11017 1 502 . 1 1 42 42 CYS H H 1 7.36 0.02 . 1 . . . . 42 CYS H . 11017 1 503 . 1 1 42 42 CYS HA H 1 5.22 0.02 . 1 . . . . 42 CYS HA . 11017 1 504 . 1 1 42 42 CYS HB2 H 1 1.83 0.02 . 2 . . . . 42 CYS HB2 . 11017 1 505 . 1 1 42 42 CYS HB3 H 1 2.85 0.02 . 2 . . . . 42 CYS HB3 . 11017 1 506 . 1 1 42 42 CYS C C 13 173.1 0.2 . 1 . . . . 42 CYS C . 11017 1 507 . 1 1 42 42 CYS CA C 13 53.3 0.2 . 1 . . . . 42 CYS CA . 11017 1 508 . 1 1 42 42 CYS CB C 13 31.7 0.2 . 1 . . . . 42 CYS CB . 11017 1 509 . 1 1 42 42 CYS N N 15 115.4 0.2 . 1 . . . . 42 CYS N . 11017 1 510 . 1 1 43 43 THR H H 1 8.55 0.02 . 1 . . . . 43 THR H . 11017 1 511 . 1 1 43 43 THR HA H 1 4.56 0.02 . 1 . . . . 43 THR HA . 11017 1 512 . 1 1 43 43 THR HB H 1 4.80 0.02 . 1 . . . . 43 THR HB . 11017 1 513 . 1 1 43 43 THR HG21 H 1 1.42 0.02 . 1 . . . . 43 THR HG2 . 11017 1 514 . 1 1 43 43 THR HG22 H 1 1.42 0.02 . 1 . . . . 43 THR HG2 . 11017 1 515 . 1 1 43 43 THR HG23 H 1 1.42 0.02 . 1 . . . . 43 THR HG2 . 11017 1 516 . 1 1 43 43 THR CA C 13 59.8 0.2 . 1 . . . . 43 THR CA . 11017 1 517 . 1 1 43 43 THR CB C 13 68.5 0.2 . 1 . . . . 43 THR CB . 11017 1 518 . 1 1 43 43 THR CG2 C 13 22.3 0.2 . 1 . . . . 43 THR CG2 . 11017 1 519 . 1 1 43 43 THR N N 15 111.5 0.2 . 1 . . . . 43 THR N . 11017 1 520 . 1 1 44 44 PRO HA H 1 3.68 0.02 . 1 . . . . 44 PRO HA . 11017 1 521 . 1 1 44 44 PRO HB2 H 1 1.65 0.02 . 2 . . . . 44 PRO HB2 . 11017 1 522 . 1 1 44 44 PRO HB3 H 1 1.76 0.02 . 2 . . . . 44 PRO HB3 . 11017 1 523 . 1 1 44 44 PRO HG2 H 1 1.81 0.02 . 2 . . . . 44 PRO HG2 . 11017 1 524 . 1 1 44 44 PRO HG3 H 1 2.20 0.02 . 2 . . . . 44 PRO HG3 . 11017 1 525 . 1 1 44 44 PRO HD2 H 1 3.64 0.02 . 2 . . . . 44 PRO HD2 . 11017 1 526 . 1 1 44 44 PRO HD3 H 1 3.98 0.02 . 2 . . . . 44 PRO HD3 . 11017 1 527 . 1 1 44 44 PRO C C 13 177.3 0.2 . 1 . . . . 44 PRO C . 11017 1 528 . 1 1 44 44 PRO CA C 13 65.2 0.2 . 1 . . . . 44 PRO CA . 11017 1 529 . 1 1 44 44 PRO CB C 13 32.4 0.2 . 1 . . . . 44 PRO CB . 11017 1 530 . 1 1 44 44 PRO CG C 13 28.0 0.2 . 1 . . . . 44 PRO CG . 11017 1 531 . 1 1 44 44 PRO CD C 13 50.0 0.2 . 1 . . . . 44 PRO CD . 11017 1 532 . 1 1 45 45 GLU H H 1 8.90 0.02 . 1 . . . . 45 GLU H . 11017 1 533 . 1 1 45 45 GLU HA H 1 3.99 0.02 . 1 . . . . 45 GLU HA . 11017 1 534 . 1 1 45 45 GLU HB2 H 1 1.92 0.02 . 2 . . . . 45 GLU HB2 . 11017 1 535 . 1 1 45 45 GLU HB3 H 1 2.12 0.02 . 2 . . . . 45 GLU HB3 . 11017 1 536 . 1 1 45 45 GLU HG2 H 1 2.27 0.02 . 2 . . . . 45 GLU HG2 . 11017 1 537 . 1 1 45 45 GLU HG3 H 1 2.58 0.02 . 2 . . . . 45 GLU HG3 . 11017 1 538 . 1 1 45 45 GLU C C 13 179.0 0.2 . 1 . . . . 45 GLU C . 11017 1 539 . 1 1 45 45 GLU CA C 13 61.3 0.2 . 1 . . . . 45 GLU CA . 11017 1 540 . 1 1 45 45 GLU CB C 13 28.2 0.2 . 1 . . . . 45 GLU CB . 11017 1 541 . 1 1 45 45 GLU CG C 13 37.3 0.2 . 1 . . . . 45 GLU CG . 11017 1 542 . 1 1 45 45 GLU N N 15 117.1 0.2 . 1 . . . . 45 GLU N . 11017 1 543 . 1 1 46 46 THR H H 1 7.68 0.02 . 1 . . . . 46 THR H . 11017 1 544 . 1 1 46 46 THR HA H 1 3.56 0.02 . 1 . . . . 46 THR HA . 11017 1 545 . 1 1 46 46 THR HB H 1 3.81 0.02 . 1 . . . . 46 THR HB . 11017 1 546 . 1 1 46 46 THR HG21 H 1 0.54 0.02 . 1 . . . . 46 THR HG2 . 11017 1 547 . 1 1 46 46 THR HG22 H 1 0.54 0.02 . 1 . . . . 46 THR HG2 . 11017 1 548 . 1 1 46 46 THR HG23 H 1 0.54 0.02 . 1 . . . . 46 THR HG2 . 11017 1 549 . 1 1 46 46 THR C C 13 173.8 0.2 . 1 . . . . 46 THR C . 11017 1 550 . 1 1 46 46 THR CA C 13 66.3 0.2 . 1 . . . . 46 THR CA . 11017 1 551 . 1 1 46 46 THR CB C 13 68.0 0.2 . 1 . . . . 46 THR CB . 11017 1 552 . 1 1 46 46 THR CG2 C 13 21.4 0.2 . 1 . . . . 46 THR CG2 . 11017 1 553 . 1 1 46 46 THR N N 15 118.8 0.2 . 1 . . . . 46 THR N . 11017 1 554 . 1 1 47 47 LEU H H 1 7.04 0.02 . 1 . . . . 47 LEU H . 11017 1 555 . 1 1 47 47 LEU HA H 1 3.17 0.02 . 1 . . . . 47 LEU HA . 11017 1 556 . 1 1 47 47 LEU HB2 H 1 0.84 0.02 . 2 . . . . 47 LEU HB2 . 11017 1 557 . 1 1 47 47 LEU HB3 H 1 1.63 0.02 . 2 . . . . 47 LEU HB3 . 11017 1 558 . 1 1 47 47 LEU HG H 1 1.33 0.02 . 1 . . . . 47 LEU HG . 11017 1 559 . 1 1 47 47 LEU HD11 H 1 0.99 0.02 . 1 . . . . 47 LEU HD1 . 11017 1 560 . 1 1 47 47 LEU HD12 H 1 0.99 0.02 . 1 . . . . 47 LEU HD1 . 11017 1 561 . 1 1 47 47 LEU HD13 H 1 0.99 0.02 . 1 . . . . 47 LEU HD1 . 11017 1 562 . 1 1 47 47 LEU HD21 H 1 0.66 0.02 . 1 . . . . 47 LEU HD2 . 11017 1 563 . 1 1 47 47 LEU HD22 H 1 0.66 0.02 . 1 . . . . 47 LEU HD2 . 11017 1 564 . 1 1 47 47 LEU HD23 H 1 0.66 0.02 . 1 . . . . 47 LEU HD2 . 11017 1 565 . 1 1 47 47 LEU C C 13 177.5 0.2 . 1 . . . . 47 LEU C . 11017 1 566 . 1 1 47 47 LEU CA C 13 56.8 0.2 . 1 . . . . 47 LEU CA . 11017 1 567 . 1 1 47 47 LEU CB C 13 40.5 0.2 . 1 . . . . 47 LEU CB . 11017 1 568 . 1 1 47 47 LEU CG C 13 26.8 0.2 . 1 . . . . 47 LEU CG . 11017 1 569 . 1 1 47 47 LEU CD1 C 13 25.0 0.02 . 1 . . . . 47 LEU CD1 . 11017 1 570 . 1 1 47 47 LEU CD2 C 13 26.6 0.02 . 1 . . . . 47 LEU CD2 . 11017 1 571 . 1 1 47 47 LEU N N 15 120.6 0.2 . 1 . . . . 47 LEU N . 11017 1 572 . 1 1 48 48 ARG H H 1 8.43 0.02 . 1 . . . . 48 ARG H . 11017 1 573 . 1 1 48 48 ARG HA H 1 3.88 0.02 . 1 . . . . 48 ARG HA . 11017 1 574 . 1 1 48 48 ARG HB2 H 1 1.98 0.02 . 2 . . . . 48 ARG HB2 . 11017 1 575 . 1 1 48 48 ARG HB3 H 1 2.35 0.02 . 2 . . . . 48 ARG HB3 . 11017 1 576 . 1 1 48 48 ARG HG2 H 1 1.65 0.02 . 2 . . . . 48 ARG HG2 . 11017 1 577 . 1 1 48 48 ARG HG3 H 1 1.73 0.02 . 2 . . . . 48 ARG HG3 . 11017 1 578 . 1 1 48 48 ARG HD2 H 1 3.11 0.02 . 2 . . . . 48 ARG HD2 . 11017 1 579 . 1 1 48 48 ARG HD3 H 1 3.22 0.02 . 2 . . . . 48 ARG HD3 . 11017 1 580 . 1 1 48 48 ARG C C 13 177.4 0.2 . 1 . . . . 48 ARG C . 11017 1 581 . 1 1 48 48 ARG CA C 13 60.2 0.2 . 1 . . . . 48 ARG CA . 11017 1 582 . 1 1 48 48 ARG CB C 13 30.5 0.2 . 1 . . . . 48 ARG CB . 11017 1 583 . 1 1 48 48 ARG CG C 13 26.2 0.2 . 1 . . . . 48 ARG CG . 11017 1 584 . 1 1 48 48 ARG CD C 13 44.3 0.2 . 1 . . . . 48 ARG CD . 11017 1 585 . 1 1 48 48 ARG N N 15 118.2 0.2 . 1 . . . . 48 ARG N . 11017 1 586 . 1 1 49 49 VAL H H 1 7.40 0.02 . 1 . . . . 49 VAL H . 11017 1 587 . 1 1 49 49 VAL HA H 1 3.63 0.02 . 1 . . . . 49 VAL HA . 11017 1 588 . 1 1 49 49 VAL HB H 1 2.50 0.02 . 1 . . . . 49 VAL HB . 11017 1 589 . 1 1 49 49 VAL HG11 H 1 1.09 0.02 . 1 . . . . 49 VAL HG1 . 11017 1 590 . 1 1 49 49 VAL HG12 H 1 1.09 0.02 . 1 . . . . 49 VAL HG1 . 11017 1 591 . 1 1 49 49 VAL HG13 H 1 1.09 0.02 . 1 . . . . 49 VAL HG1 . 11017 1 592 . 1 1 49 49 VAL HG21 H 1 1.13 0.02 . 1 . . . . 49 VAL HG2 . 11017 1 593 . 1 1 49 49 VAL HG22 H 1 1.13 0.02 . 1 . . . . 49 VAL HG2 . 11017 1 594 . 1 1 49 49 VAL HG23 H 1 1.13 0.02 . 1 . . . . 49 VAL HG2 . 11017 1 595 . 1 1 49 49 VAL C C 13 178.9 0.2 . 1 . . . . 49 VAL C . 11017 1 596 . 1 1 49 49 VAL CA C 13 67.2 0.2 . 1 . . . . 49 VAL CA . 11017 1 597 . 1 1 49 49 VAL CB C 13 30.7 0.2 . 1 . . . . 49 VAL CB . 11017 1 598 . 1 1 49 49 VAL CG1 C 13 21.3 0.02 . 1 . . . . 49 VAL CG1 . 11017 1 599 . 1 1 49 49 VAL CG2 C 13 22.9 0.02 . 1 . . . . 49 VAL CG2 . 11017 1 600 . 1 1 49 49 VAL N N 15 120.3 0.2 . 1 . . . . 49 VAL N . 11017 1 601 . 1 1 50 50 TRP H H 1 7.85 0.02 . 1 . . . . 50 TRP H . 11017 1 602 . 1 1 50 50 TRP HA H 1 4.74 0.02 . 1 . . . . 50 TRP HA . 11017 1 603 . 1 1 50 50 TRP HB2 H 1 3.10 0.02 . 2 . . . . 50 TRP HB2 . 11017 1 604 . 1 1 50 50 TRP HB3 H 1 3.57 0.02 . 2 . . . . 50 TRP HB3 . 11017 1 605 . 1 1 50 50 TRP HD1 H 1 6.94 0.02 . 1 . . . . 50 TRP HD1 . 11017 1 606 . 1 1 50 50 TRP HE1 H 1 10.10 0.02 . 1 . . . . 50 TRP HE1 . 11017 1 607 . 1 1 50 50 TRP HE3 H 1 7.30 0.02 . 1 . . . . 50 TRP HE3 . 11017 1 608 . 1 1 50 50 TRP HZ2 H 1 7.08 0.02 . 1 . . . . 50 TRP HZ2 . 11017 1 609 . 1 1 50 50 TRP HZ3 H 1 6.45 0.02 . 1 . . . . 50 TRP HZ3 . 11017 1 610 . 1 1 50 50 TRP HH2 H 1 5.87 0.02 . 1 . . . . 50 TRP HH2 . 11017 1 611 . 1 1 50 50 TRP C C 13 180.4 0.2 . 1 . . . . 50 TRP C . 11017 1 612 . 1 1 50 50 TRP CA C 13 57.8 0.2 . 1 . . . . 50 TRP CA . 11017 1 613 . 1 1 50 50 TRP CB C 13 28.7 0.2 . 1 . . . . 50 TRP CB . 11017 1 614 . 1 1 50 50 TRP CD1 C 13 124.3 0.2 . 1 . . . . 50 TRP CD1 . 11017 1 615 . 1 1 50 50 TRP CE3 C 13 120.0 0.2 . 1 . . . . 50 TRP CE3 . 11017 1 616 . 1 1 50 50 TRP CZ2 C 13 114.7 0.2 . 1 . . . . 50 TRP CZ2 . 11017 1 617 . 1 1 50 50 TRP CZ3 C 13 120.8 0.2 . 1 . . . . 50 TRP CZ3 . 11017 1 618 . 1 1 50 50 TRP CH2 C 13 123.4 0.2 . 1 . . . . 50 TRP CH2 . 11017 1 619 . 1 1 50 50 TRP N N 15 120.3 0.2 . 1 . . . . 50 TRP N . 11017 1 620 . 1 1 50 50 TRP NE1 N 15 129.1 0.2 . 1 . . . . 50 TRP NE1 . 11017 1 621 . 1 1 51 51 VAL H H 1 8.82 0.02 . 1 . . . . 51 VAL H . 11017 1 622 . 1 1 51 51 VAL HA H 1 3.69 0.02 . 1 . . . . 51 VAL HA . 11017 1 623 . 1 1 51 51 VAL HB H 1 2.29 0.02 . 1 . . . . 51 VAL HB . 11017 1 624 . 1 1 51 51 VAL HG11 H 1 0.97 0.02 . 1 . . . . 51 VAL HG1 . 11017 1 625 . 1 1 51 51 VAL HG12 H 1 0.97 0.02 . 1 . . . . 51 VAL HG1 . 11017 1 626 . 1 1 51 51 VAL HG13 H 1 0.97 0.02 . 1 . . . . 51 VAL HG1 . 11017 1 627 . 1 1 51 51 VAL HG21 H 1 1.09 0.02 . 1 . . . . 51 VAL HG2 . 11017 1 628 . 1 1 51 51 VAL HG22 H 1 1.09 0.02 . 1 . . . . 51 VAL HG2 . 11017 1 629 . 1 1 51 51 VAL HG23 H 1 1.09 0.02 . 1 . . . . 51 VAL HG2 . 11017 1 630 . 1 1 51 51 VAL C C 13 177.7 0.2 . 1 . . . . 51 VAL C . 11017 1 631 . 1 1 51 51 VAL CA C 13 66.8 0.2 . 1 . . . . 51 VAL CA . 11017 1 632 . 1 1 51 51 VAL CB C 13 32.0 0.2 . 1 . . . . 51 VAL CB . 11017 1 633 . 1 1 51 51 VAL CG1 C 13 21.5 0.02 . 1 . . . . 51 VAL CG1 . 11017 1 634 . 1 1 51 51 VAL CG2 C 13 23.7 0.02 . 1 . . . . 51 VAL CG2 . 11017 1 635 . 1 1 51 51 VAL N N 15 121.3 0.2 . 1 . . . . 51 VAL N . 11017 1 636 . 1 1 52 52 ARG H H 1 8.74 0.02 . 1 . . . . 52 ARG H . 11017 1 637 . 1 1 52 52 ARG HA H 1 4.26 0.02 . 1 . . . . 52 ARG HA . 11017 1 638 . 1 1 52 52 ARG HB2 H 1 1.94 0.02 . 2 . . . . 52 ARG HB2 . 11017 1 639 . 1 1 52 52 ARG HB3 H 1 2.06 0.02 . 2 . . . . 52 ARG HB3 . 11017 1 640 . 1 1 52 52 ARG HG2 H 1 1.78 0.02 . 2 . . . . 52 ARG HG2 . 11017 1 641 . 1 1 52 52 ARG HG3 H 1 1.83 0.02 . 2 . . . . 52 ARG HG3 . 11017 1 642 . 1 1 52 52 ARG HD2 H 1 3.21 0.02 . 2 . . . . 52 ARG HD2 . 11017 1 643 . 1 1 52 52 ARG HD3 H 1 3.21 0.02 . 2 . . . . 52 ARG HD3 . 11017 1 644 . 1 1 52 52 ARG C C 13 179.5 0.2 . 1 . . . . 52 ARG C . 11017 1 645 . 1 1 52 52 ARG CA C 13 58.9 0.2 . 1 . . . . 52 ARG CA . 11017 1 646 . 1 1 52 52 ARG CB C 13 29.9 0.2 . 1 . . . . 52 ARG CB . 11017 1 647 . 1 1 52 52 ARG CG C 13 27.5 0.2 . 1 . . . . 52 ARG CG . 11017 1 648 . 1 1 52 52 ARG CD C 13 43.3 0.2 . 1 . . . . 52 ARG CD . 11017 1 649 . 1 1 52 52 ARG N N 15 120.2 0.2 . 1 . . . . 52 ARG N . 11017 1 650 . 1 1 53 53 GLN H H 1 8.54 0.02 . 1 . . . . 53 GLN H . 11017 1 651 . 1 1 53 53 GLN HA H 1 4.05 0.02 . 1 . . . . 53 GLN HA . 11017 1 652 . 1 1 53 53 GLN HB2 H 1 2.20 0.02 . 2 . . . . 53 GLN HB2 . 11017 1 653 . 1 1 53 53 GLN HB3 H 1 2.37 0.02 . 2 . . . . 53 GLN HB3 . 11017 1 654 . 1 1 53 53 GLN HG2 H 1 2.47 0.02 . 2 . . . . 53 GLN HG2 . 11017 1 655 . 1 1 53 53 GLN HG3 H 1 2.65 0.02 . 2 . . . . 53 GLN HG3 . 11017 1 656 . 1 1 53 53 GLN HE21 H 1 7.73 0.02 . 1 . . . . 53 GLN HE21 . 11017 1 657 . 1 1 53 53 GLN HE22 H 1 6.87 0.02 . 1 . . . . 53 GLN HE22 . 11017 1 658 . 1 1 53 53 GLN C C 13 177.6 0.2 . 1 . . . . 53 GLN C . 11017 1 659 . 1 1 53 53 GLN CA C 13 58.7 0.2 . 1 . . . . 53 GLN CA . 11017 1 660 . 1 1 53 53 GLN CB C 13 28.1 0.2 . 1 . . . . 53 GLN CB . 11017 1 661 . 1 1 53 53 GLN CG C 13 33.9 0.2 . 1 . . . . 53 GLN CG . 11017 1 662 . 1 1 53 53 GLN N N 15 119.1 0.2 . 1 . . . . 53 GLN N . 11017 1 663 . 1 1 53 53 GLN NE2 N 15 113.3 0.2 . 1 . . . . 53 GLN NE2 . 11017 1 664 . 1 1 54 54 HIS H H 1 8.01 0.02 . 1 . . . . 54 HIS H . 11017 1 665 . 1 1 54 54 HIS HA H 1 4.41 0.02 . 1 . . . . 54 HIS HA . 11017 1 666 . 1 1 54 54 HIS HB2 H 1 3.23 0.02 . 2 . . . . 54 HIS HB2 . 11017 1 667 . 1 1 54 54 HIS HB3 H 1 3.51 0.02 . 2 . . . . 54 HIS HB3 . 11017 1 668 . 1 1 54 54 HIS C C 13 177.8 0.2 . 1 . . . . 54 HIS C . 11017 1 669 . 1 1 54 54 HIS CA C 13 59.7 0.2 . 1 . . . . 54 HIS CA . 11017 1 670 . 1 1 54 54 HIS CB C 13 30.6 0.2 . 1 . . . . 54 HIS CB . 11017 1 671 . 1 1 54 54 HIS N N 15 119.3 0.2 . 1 . . . . 54 HIS N . 11017 1 672 . 1 1 55 55 GLU H H 1 8.46 0.02 . 1 . . . . 55 GLU H . 11017 1 673 . 1 1 55 55 GLU HA H 1 3.94 0.02 . 1 . . . . 55 GLU HA . 11017 1 674 . 1 1 55 55 GLU HB2 H 1 2.06 0.02 . 2 . . . . 55 GLU HB2 . 11017 1 675 . 1 1 55 55 GLU HB3 H 1 2.30 0.02 . 2 . . . . 55 GLU HB3 . 11017 1 676 . 1 1 55 55 GLU HG2 H 1 2.27 0.02 . 2 . . . . 55 GLU HG2 . 11017 1 677 . 1 1 55 55 GLU HG3 H 1 2.58 0.02 . 2 . . . . 55 GLU HG3 . 11017 1 678 . 1 1 55 55 GLU C C 13 178.4 0.2 . 1 . . . . 55 GLU C . 11017 1 679 . 1 1 55 55 GLU CA C 13 58.8 0.2 . 1 . . . . 55 GLU CA . 11017 1 680 . 1 1 55 55 GLU CB C 13 29.8 0.2 . 1 . . . . 55 GLU CB . 11017 1 681 . 1 1 55 55 GLU CG C 13 36.7 0.2 . 1 . . . . 55 GLU CG . 11017 1 682 . 1 1 55 55 GLU N N 15 119.7 0.2 . 1 . . . . 55 GLU N . 11017 1 683 . 1 1 56 56 ARG H H 1 7.99 0.02 . 1 . . . . 56 ARG H . 11017 1 684 . 1 1 56 56 ARG HA H 1 4.16 0.02 . 1 . . . . 56 ARG HA . 11017 1 685 . 1 1 56 56 ARG HB2 H 1 1.97 0.02 . 2 . . . . 56 ARG HB2 . 11017 1 686 . 1 1 56 56 ARG HB3 H 1 1.97 0.02 . 2 . . . . 56 ARG HB3 . 11017 1 687 . 1 1 56 56 ARG HG2 H 1 1.65 0.02 . 2 . . . . 56 ARG HG2 . 11017 1 688 . 1 1 56 56 ARG HG3 H 1 1.80 0.02 . 2 . . . . 56 ARG HG3 . 11017 1 689 . 1 1 56 56 ARG HD2 H 1 3.21 0.02 . 2 . . . . 56 ARG HD2 . 11017 1 690 . 1 1 56 56 ARG HD3 H 1 3.21 0.02 . 2 . . . . 56 ARG HD3 . 11017 1 691 . 1 1 56 56 ARG C C 13 177.8 0.2 . 1 . . . . 56 ARG C . 11017 1 692 . 1 1 56 56 ARG CA C 13 58.1 0.2 . 1 . . . . 56 ARG CA . 11017 1 693 . 1 1 56 56 ARG CB C 13 30.1 0.2 . 1 . . . . 56 ARG CB . 11017 1 694 . 1 1 56 56 ARG CG C 13 27.0 0.2 . 1 . . . . 56 ARG CG . 11017 1 695 . 1 1 56 56 ARG CD C 13 43.5 0.2 . 1 . . . . 56 ARG CD . 11017 1 696 . 1 1 56 56 ARG N N 15 119.2 0.2 . 1 . . . . 56 ARG N . 11017 1 697 . 1 1 57 57 ASP H H 1 8.30 0.02 . 1 . . . . 57 ASP H . 11017 1 698 . 1 1 57 57 ASP HA H 1 4.55 0.02 . 1 . . . . 57 ASP HA . 11017 1 699 . 1 1 57 57 ASP HB2 H 1 2.74 0.02 . 2 . . . . 57 ASP HB2 . 11017 1 700 . 1 1 57 57 ASP HB3 H 1 2.74 0.02 . 2 . . . . 57 ASP HB3 . 11017 1 701 . 1 1 57 57 ASP C C 13 177.4 0.2 . 1 . . . . 57 ASP C . 11017 1 702 . 1 1 57 57 ASP CA C 13 55.8 0.2 . 1 . . . . 57 ASP CA . 11017 1 703 . 1 1 57 57 ASP CB C 13 40.8 0.2 . 1 . . . . 57 ASP CB . 11017 1 704 . 1 1 57 57 ASP N N 15 120.0 0.2 . 1 . . . . 57 ASP N . 11017 1 705 . 1 1 58 58 THR H H 1 7.89 0.02 . 1 . . . . 58 THR H . 11017 1 706 . 1 1 58 58 THR HA H 1 4.31 0.02 . 1 . . . . 58 THR HA . 11017 1 707 . 1 1 58 58 THR HB H 1 4.24 0.02 . 1 . . . . 58 THR HB . 11017 1 708 . 1 1 58 58 THR HG21 H 1 1.06 0.02 . 1 . . . . 58 THR HG2 . 11017 1 709 . 1 1 58 58 THR HG22 H 1 1.06 0.02 . 1 . . . . 58 THR HG2 . 11017 1 710 . 1 1 58 58 THR HG23 H 1 1.06 0.02 . 1 . . . . 58 THR HG2 . 11017 1 711 . 1 1 58 58 THR C C 13 175.5 0.2 . 1 . . . . 58 THR C . 11017 1 712 . 1 1 58 58 THR CA C 13 62.2 0.2 . 1 . . . . 58 THR CA . 11017 1 713 . 1 1 58 58 THR CB C 13 69.8 0.2 . 1 . . . . 58 THR CB . 11017 1 714 . 1 1 58 58 THR CG2 C 13 21.2 0.2 . 1 . . . . 58 THR CG2 . 11017 1 715 . 1 1 58 58 THR N N 15 111.3 0.2 . 1 . . . . 58 THR N . 11017 1 716 . 1 1 59 59 GLY H H 1 8.07 0.02 . 1 . . . . 59 GLY H . 11017 1 717 . 1 1 59 59 GLY HA2 H 1 4.01 0.02 . 2 . . . . 59 GLY HA2 . 11017 1 718 . 1 1 59 59 GLY HA3 H 1 4.01 0.02 . 2 . . . . 59 GLY HA3 . 11017 1 719 . 1 1 59 59 GLY C C 13 174.7 0.2 . 1 . . . . 59 GLY C . 11017 1 720 . 1 1 59 59 GLY CA C 13 45.6 0.2 . 1 . . . . 59 GLY CA . 11017 1 721 . 1 1 59 59 GLY N N 15 110.6 0.2 . 1 . . . . 59 GLY N . 11017 1 722 . 1 1 60 60 GLY H H 1 8.26 0.02 . 1 . . . . 60 GLY H . 11017 1 723 . 1 1 60 60 GLY HA2 H 1 3.99 0.02 . 2 . . . . 60 GLY HA2 . 11017 1 724 . 1 1 60 60 GLY HA3 H 1 3.99 0.02 . 2 . . . . 60 GLY HA3 . 11017 1 725 . 1 1 60 60 GLY C C 13 173.9 0.2 . 1 . . . . 60 GLY C . 11017 1 726 . 1 1 60 60 GLY CA C 13 45.1 0.2 . 1 . . . . 60 GLY CA . 11017 1 727 . 1 1 60 60 GLY N N 15 108.7 0.2 . 1 . . . . 60 GLY N . 11017 1 728 . 1 1 61 61 ASP H H 1 8.32 0.02 . 1 . . . . 61 ASP H . 11017 1 729 . 1 1 61 61 ASP HA H 1 4.65 0.02 . 1 . . . . 61 ASP HA . 11017 1 730 . 1 1 61 61 ASP HB2 H 1 2.65 0.02 . 2 . . . . 61 ASP HB2 . 11017 1 731 . 1 1 61 61 ASP HB3 H 1 2.70 0.02 . 2 . . . . 61 ASP HB3 . 11017 1 732 . 1 1 61 61 ASP C C 13 176.2 0.2 . 1 . . . . 61 ASP C . 11017 1 733 . 1 1 61 61 ASP CA C 13 54.2 0.2 . 1 . . . . 61 ASP CA . 11017 1 734 . 1 1 61 61 ASP CB C 13 41.3 0.2 . 1 . . . . 61 ASP CB . 11017 1 735 . 1 1 61 61 ASP N N 15 120.5 0.2 . 1 . . . . 61 ASP N . 11017 1 736 . 1 1 62 62 ASP H H 1 8.40 0.02 . 1 . . . . 62 ASP H . 11017 1 737 . 1 1 62 62 ASP HA H 1 4.60 0.02 . 1 . . . . 62 ASP HA . 11017 1 738 . 1 1 62 62 ASP HB2 H 1 2.73 0.02 . 2 . . . . 62 ASP HB2 . 11017 1 739 . 1 1 62 62 ASP HB3 H 1 2.73 0.02 . 2 . . . . 62 ASP HB3 . 11017 1 740 . 1 1 62 62 ASP C C 13 177.1 0.2 . 1 . . . . 62 ASP C . 11017 1 741 . 1 1 62 62 ASP CA C 13 54.2 0.2 . 1 . . . . 62 ASP CA . 11017 1 742 . 1 1 62 62 ASP CB C 13 41.1 0.2 . 1 . . . . 62 ASP CB . 11017 1 743 . 1 1 62 62 ASP N N 15 121.1 0.2 . 1 . . . . 62 ASP N . 11017 1 744 . 1 1 63 63 GLY H H 1 8.50 0.02 . 1 . . . . 63 GLY H . 11017 1 745 . 1 1 63 63 GLY HA2 H 1 3.95 0.02 . 2 . . . . 63 GLY HA2 . 11017 1 746 . 1 1 63 63 GLY HA3 H 1 3.95 0.02 . 2 . . . . 63 GLY HA3 . 11017 1 747 . 1 1 63 63 GLY C C 13 175.0 0.2 . 1 . . . . 63 GLY C . 11017 1 748 . 1 1 63 63 GLY CA C 13 45.7 0.2 . 1 . . . . 63 GLY CA . 11017 1 749 . 1 1 63 63 GLY N N 15 109.4 0.2 . 1 . . . . 63 GLY N . 11017 1 750 . 1 1 64 64 GLY H H 1 8.36 0.02 . 1 . . . . 64 GLY H . 11017 1 751 . 1 1 64 64 GLY HA2 H 1 3.95 0.02 . 2 . . . . 64 GLY HA2 . 11017 1 752 . 1 1 64 64 GLY HA3 H 1 3.95 0.02 . 2 . . . . 64 GLY HA3 . 11017 1 753 . 1 1 64 64 GLY C C 13 174.3 0.2 . 1 . . . . 64 GLY C . 11017 1 754 . 1 1 64 64 GLY CA C 13 45.3 0.2 . 1 . . . . 64 GLY CA . 11017 1 755 . 1 1 64 64 GLY N N 15 108.7 0.2 . 1 . . . . 64 GLY N . 11017 1 756 . 1 1 65 65 LEU H H 1 8.02 0.02 . 1 . . . . 65 LEU H . 11017 1 757 . 1 1 65 65 LEU HA H 1 4.46 0.02 . 1 . . . . 65 LEU HA . 11017 1 758 . 1 1 65 65 LEU HB2 H 1 1.59 0.02 . 2 . . . . 65 LEU HB2 . 11017 1 759 . 1 1 65 65 LEU HB3 H 1 1.66 0.02 . 2 . . . . 65 LEU HB3 . 11017 1 760 . 1 1 65 65 LEU HG H 1 1.65 0.02 . 1 . . . . 65 LEU HG . 11017 1 761 . 1 1 65 65 LEU HD11 H 1 0.93 0.02 . 1 . . . . 65 LEU HD1 . 11017 1 762 . 1 1 65 65 LEU HD12 H 1 0.93 0.02 . 1 . . . . 65 LEU HD1 . 11017 1 763 . 1 1 65 65 LEU HD13 H 1 0.93 0.02 . 1 . . . . 65 LEU HD1 . 11017 1 764 . 1 1 65 65 LEU HD21 H 1 0.87 0.02 . 1 . . . . 65 LEU HD2 . 11017 1 765 . 1 1 65 65 LEU HD22 H 1 0.87 0.02 . 1 . . . . 65 LEU HD2 . 11017 1 766 . 1 1 65 65 LEU HD23 H 1 0.87 0.02 . 1 . . . . 65 LEU HD2 . 11017 1 767 . 1 1 65 65 LEU C C 13 178.0 0.2 . 1 . . . . 65 LEU C . 11017 1 768 . 1 1 65 65 LEU CA C 13 55.2 0.2 . 1 . . . . 65 LEU CA . 11017 1 769 . 1 1 65 65 LEU CB C 13 42.7 0.2 . 1 . . . . 65 LEU CB . 11017 1 770 . 1 1 65 65 LEU CG C 13 27.0 0.2 . 1 . . . . 65 LEU CG . 11017 1 771 . 1 1 65 65 LEU CD1 C 13 25.0 0.02 . 1 . . . . 65 LEU CD1 . 11017 1 772 . 1 1 65 65 LEU CD2 C 13 23.2 0.02 . 1 . . . . 65 LEU CD2 . 11017 1 773 . 1 1 65 65 LEU N N 15 121.3 0.2 . 1 . . . . 65 LEU N . 11017 1 774 . 1 1 66 66 THR H H 1 8.47 0.02 . 1 . . . . 66 THR H . 11017 1 775 . 1 1 66 66 THR HA H 1 4.44 0.02 . 1 . . . . 66 THR HA . 11017 1 776 . 1 1 66 66 THR HB H 1 4.45 0.02 . 1 . . . . 66 THR HB . 11017 1 777 . 1 1 66 66 THR HG21 H 1 1.25 0.02 . 1 . . . . 66 THR HG2 . 11017 1 778 . 1 1 66 66 THR HG22 H 1 1.25 0.02 . 1 . . . . 66 THR HG2 . 11017 1 779 . 1 1 66 66 THR HG23 H 1 1.25 0.02 . 1 . . . . 66 THR HG2 . 11017 1 780 . 1 1 66 66 THR C C 13 175.2 0.2 . 1 . . . . 66 THR C . 11017 1 781 . 1 1 66 66 THR CA C 13 61.6 0.2 . 1 . . . . 66 THR CA . 11017 1 782 . 1 1 66 66 THR CB C 13 70.2 0.2 . 1 . . . . 66 THR CB . 11017 1 783 . 1 1 66 66 THR CG2 C 13 21.5 0.2 . 1 . . . . 66 THR CG2 . 11017 1 784 . 1 1 66 66 THR N N 15 114.3 0.2 . 1 . . . . 66 THR N . 11017 1 785 . 1 1 67 67 THR H H 1 8.37 0.02 . 1 . . . . 67 THR H . 11017 1 786 . 1 1 67 67 THR HA H 1 4.11 0.02 . 1 . . . . 67 THR HA . 11017 1 787 . 1 1 67 67 THR HB H 1 4.23 0.02 . 1 . . . . 67 THR HB . 11017 1 788 . 1 1 67 67 THR HG21 H 1 1.24 0.02 . 1 . . . . 67 THR HG2 . 11017 1 789 . 1 1 67 67 THR HG22 H 1 1.24 0.02 . 1 . . . . 67 THR HG2 . 11017 1 790 . 1 1 67 67 THR HG23 H 1 1.24 0.02 . 1 . . . . 67 THR HG2 . 11017 1 791 . 1 1 67 67 THR C C 13 175.3 0.2 . 1 . . . . 67 THR C . 11017 1 792 . 1 1 67 67 THR CA C 13 63.9 0.2 . 1 . . . . 67 THR CA . 11017 1 793 . 1 1 67 67 THR CB C 13 69.1 0.2 . 1 . . . . 67 THR CB . 11017 1 794 . 1 1 67 67 THR CG2 C 13 21.7 0.2 . 1 . . . . 67 THR CG2 . 11017 1 795 . 1 1 67 67 THR N N 15 116.6 0.2 . 1 . . . . 67 THR N . 11017 1 796 . 1 1 68 68 ALA H H 1 8.34 0.02 . 1 . . . . 68 ALA H . 11017 1 797 . 1 1 68 68 ALA HA H 1 4.22 0.02 . 1 . . . . 68 ALA HA . 11017 1 798 . 1 1 68 68 ALA HB1 H 1 1.41 0.02 . 1 . . . . 68 ALA HB . 11017 1 799 . 1 1 68 68 ALA HB2 H 1 1.41 0.02 . 1 . . . . 68 ALA HB . 11017 1 800 . 1 1 68 68 ALA HB3 H 1 1.41 0.02 . 1 . . . . 68 ALA HB . 11017 1 801 . 1 1 68 68 ALA C C 13 179.1 0.2 . 1 . . . . 68 ALA C . 11017 1 802 . 1 1 68 68 ALA CA C 13 53.8 0.2 . 1 . . . . 68 ALA CA . 11017 1 803 . 1 1 68 68 ALA CB C 13 18.7 0.2 . 1 . . . . 68 ALA CB . 11017 1 804 . 1 1 68 68 ALA N N 15 124.5 0.2 . 1 . . . . 68 ALA N . 11017 1 805 . 1 1 69 69 GLU H H 1 8.09 0.02 . 1 . . . . 69 GLU H . 11017 1 806 . 1 1 69 69 GLU HA H 1 4.14 0.02 . 1 . . . . 69 GLU HA . 11017 1 807 . 1 1 69 69 GLU HB2 H 1 1.95 0.02 . 2 . . . . 69 GLU HB2 . 11017 1 808 . 1 1 69 69 GLU HB3 H 1 2.11 0.02 . 2 . . . . 69 GLU HB3 . 11017 1 809 . 1 1 69 69 GLU HG2 H 1 2.27 0.02 . 2 . . . . 69 GLU HG2 . 11017 1 810 . 1 1 69 69 GLU HG3 H 1 2.27 0.02 . 2 . . . . 69 GLU HG3 . 11017 1 811 . 1 1 69 69 GLU C C 13 177.8 0.2 . 1 . . . . 69 GLU C . 11017 1 812 . 1 1 69 69 GLU CA C 13 57.7 0.2 . 1 . . . . 69 GLU CA . 11017 1 813 . 1 1 69 69 GLU CB C 13 30.1 0.2 . 1 . . . . 69 GLU CB . 11017 1 814 . 1 1 69 69 GLU CG C 13 36.6 0.2 . 1 . . . . 69 GLU CG . 11017 1 815 . 1 1 69 69 GLU N N 15 119.0 0.2 . 1 . . . . 69 GLU N . 11017 1 816 . 1 1 70 70 ARG H H 1 8.30 0.02 . 1 . . . . 70 ARG H . 11017 1 817 . 1 1 70 70 ARG HA H 1 4.14 0.02 . 1 . . . . 70 ARG HA . 11017 1 818 . 1 1 70 70 ARG HB2 H 1 1.86 0.02 . 2 . . . . 70 ARG HB2 . 11017 1 819 . 1 1 70 70 ARG HB3 H 1 1.86 0.02 . 2 . . . . 70 ARG HB3 . 11017 1 820 . 1 1 70 70 ARG HG2 H 1 1.63 0.02 . 2 . . . . 70 ARG HG2 . 11017 1 821 . 1 1 70 70 ARG HG3 H 1 1.69 0.02 . 2 . . . . 70 ARG HG3 . 11017 1 822 . 1 1 70 70 ARG HD2 H 1 3.20 0.02 . 2 . . . . 70 ARG HD2 . 11017 1 823 . 1 1 70 70 ARG HD3 H 1 3.20 0.02 . 2 . . . . 70 ARG HD3 . 11017 1 824 . 1 1 70 70 ARG C C 13 177.4 0.2 . 1 . . . . 70 ARG C . 11017 1 825 . 1 1 70 70 ARG CA C 13 57.5 0.2 . 1 . . . . 70 ARG CA . 11017 1 826 . 1 1 70 70 ARG CB C 13 30.3 0.2 . 1 . . . . 70 ARG CB . 11017 1 827 . 1 1 70 70 ARG CG C 13 27.5 0.2 . 1 . . . . 70 ARG CG . 11017 1 828 . 1 1 70 70 ARG CD C 13 43.2 0.2 . 1 . . . . 70 ARG CD . 11017 1 829 . 1 1 70 70 ARG N N 15 120.4 0.2 . 1 . . . . 70 ARG N . 11017 1 830 . 1 1 71 71 GLN H H 1 8.20 0.02 . 1 . . . . 71 GLN H . 11017 1 831 . 1 1 71 71 GLN HA H 1 4.20 0.02 . 1 . . . . 71 GLN HA . 11017 1 832 . 1 1 71 71 GLN HB2 H 1 2.08 0.02 . 2 . . . . 71 GLN HB2 . 11017 1 833 . 1 1 71 71 GLN HB3 H 1 2.08 0.02 . 2 . . . . 71 GLN HB3 . 11017 1 834 . 1 1 71 71 GLN HG2 H 1 2.42 0.02 . 2 . . . . 71 GLN HG2 . 11017 1 835 . 1 1 71 71 GLN HG3 H 1 2.42 0.02 . 2 . . . . 71 GLN HG3 . 11017 1 836 . 1 1 71 71 GLN HE21 H 1 7.52 0.02 . 1 . . . . 71 GLN HE21 . 11017 1 837 . 1 1 71 71 GLN HE22 H 1 6.88 0.02 . 1 . . . . 71 GLN HE22 . 11017 1 838 . 1 1 71 71 GLN C C 13 176.6 0.2 . 1 . . . . 71 GLN C . 11017 1 839 . 1 1 71 71 GLN CA C 13 56.8 0.2 . 1 . . . . 71 GLN CA . 11017 1 840 . 1 1 71 71 GLN CB C 13 28.9 0.2 . 1 . . . . 71 GLN CB . 11017 1 841 . 1 1 71 71 GLN CG C 13 33.8 0.2 . 1 . . . . 71 GLN CG . 11017 1 842 . 1 1 71 71 GLN N N 15 119.5 0.2 . 1 . . . . 71 GLN N . 11017 1 843 . 1 1 71 71 GLN NE2 N 15 112.4 0.2 . 1 . . . . 71 GLN NE2 . 11017 1 844 . 1 1 72 72 ARG H H 1 7.99 0.02 . 1 . . . . 72 ARG H . 11017 1 845 . 1 1 72 72 ARG HA H 1 4.24 0.02 . 1 . . . . 72 ARG HA . 11017 1 846 . 1 1 72 72 ARG HB2 H 1 1.82 0.02 . 2 . . . . 72 ARG HB2 . 11017 1 847 . 1 1 72 72 ARG C C 13 176.6 0.2 . 1 . . . . 72 ARG C . 11017 1 848 . 1 1 72 72 ARG CA C 13 56.9 0.2 . 1 . . . . 72 ARG CA . 11017 1 849 . 1 1 72 72 ARG CB C 13 30.5 0.2 . 1 . . . . 72 ARG CB . 11017 1 850 . 1 1 72 72 ARG CG C 13 27.1 0.2 . 1 . . . . 72 ARG CG . 11017 1 851 . 1 1 72 72 ARG CD C 13 43.2 0.2 . 1 . . . . 72 ARG CD . 11017 1 852 . 1 1 72 72 ARG N N 15 120.6 0.2 . 1 . . . . 72 ARG N . 11017 1 853 . 1 1 73 73 LEU H H 1 7.98 0.02 . 1 . . . . 73 LEU H . 11017 1 854 . 1 1 73 73 LEU HA H 1 4.28 0.02 . 1 . . . . 73 LEU HA . 11017 1 855 . 1 1 73 73 LEU HB2 H 1 1.57 0.02 . 2 . . . . 73 LEU HB2 . 11017 1 856 . 1 1 73 73 LEU HB3 H 1 1.69 0.02 . 2 . . . . 73 LEU HB3 . 11017 1 857 . 1 1 73 73 LEU HG H 1 1.63 0.02 . 1 . . . . 73 LEU HG . 11017 1 858 . 1 1 73 73 LEU HD11 H 1 0.91 0.02 . 1 . . . . 73 LEU HD1 . 11017 1 859 . 1 1 73 73 LEU HD12 H 1 0.91 0.02 . 1 . . . . 73 LEU HD1 . 11017 1 860 . 1 1 73 73 LEU HD13 H 1 0.91 0.02 . 1 . . . . 73 LEU HD1 . 11017 1 861 . 1 1 73 73 LEU HD21 H 1 0.86 0.02 . 1 . . . . 73 LEU HD2 . 11017 1 862 . 1 1 73 73 LEU HD22 H 1 0.86 0.02 . 1 . . . . 73 LEU HD2 . 11017 1 863 . 1 1 73 73 LEU HD23 H 1 0.86 0.02 . 1 . . . . 73 LEU HD2 . 11017 1 864 . 1 1 73 73 LEU C C 13 177.1 0.2 . 1 . . . . 73 LEU C . 11017 1 865 . 1 1 73 73 LEU CA C 13 55.3 0.2 . 1 . . . . 73 LEU CA . 11017 1 866 . 1 1 73 73 LEU CB C 13 42.2 0.2 . 1 . . . . 73 LEU CB . 11017 1 867 . 1 1 73 73 LEU CG C 13 27.2 0.2 . 1 . . . . 73 LEU CG . 11017 1 868 . 1 1 73 73 LEU CD1 C 13 24.9 0.02 . 1 . . . . 73 LEU CD1 . 11017 1 869 . 1 1 73 73 LEU CD2 C 13 23.3 0.02 . 1 . . . . 73 LEU CD2 . 11017 1 870 . 1 1 73 73 LEU N N 15 121.4 0.2 . 1 . . . . 73 LEU N . 11017 1 871 . 1 1 74 74 LYS H H 1 8.05 0.02 . 1 . . . . 74 LYS H . 11017 1 872 . 1 1 74 74 LYS HA H 1 4.30 0.02 . 1 . . . . 74 LYS HA . 11017 1 873 . 1 1 74 74 LYS HB2 H 1 1.80 0.02 . 2 . . . . 74 LYS HB2 . 11017 1 874 . 1 1 74 74 LYS HB3 H 1 1.80 0.02 . 2 . . . . 74 LYS HB3 . 11017 1 875 . 1 1 74 74 LYS HG2 H 1 1.43 0.02 . 2 . . . . 74 LYS HG2 . 11017 1 876 . 1 1 74 74 LYS HG3 H 1 1.43 0.02 . 2 . . . . 74 LYS HG3 . 11017 1 877 . 1 1 74 74 LYS HD2 H 1 1.63 0.02 . 2 . . . . 74 LYS HD2 . 11017 1 878 . 1 1 74 74 LYS HD3 H 1 1.63 0.02 . 2 . . . . 74 LYS HD3 . 11017 1 879 . 1 1 74 74 LYS HE2 H 1 3.00 0.02 . 2 . . . . 74 LYS HE2 . 11017 1 880 . 1 1 74 74 LYS HE3 H 1 3.00 0.02 . 2 . . . . 74 LYS HE3 . 11017 1 881 . 1 1 74 74 LYS C C 13 176.1 0.2 . 1 . . . . 74 LYS C . 11017 1 882 . 1 1 74 74 LYS CA C 13 56.0 0.2 . 1 . . . . 74 LYS CA . 11017 1 883 . 1 1 74 74 LYS CB C 13 33.0 0.2 . 1 . . . . 74 LYS CB . 11017 1 884 . 1 1 74 74 LYS CG C 13 24.4 0.2 . 1 . . . . 74 LYS CG . 11017 1 885 . 1 1 74 74 LYS CD C 13 28.9 0.2 . 1 . . . . 74 LYS CD . 11017 1 886 . 1 1 74 74 LYS CE C 13 42.1 0.2 . 1 . . . . 74 LYS CE . 11017 1 887 . 1 1 74 74 LYS N N 15 121.0 0.2 . 1 . . . . 74 LYS N . 11017 1 888 . 1 1 75 75 GLU H H 1 8.36 0.02 . 1 . . . . 75 GLU H . 11017 1 889 . 1 1 75 75 GLU HA H 1 4.55 0.02 . 1 . . . . 75 GLU HA . 11017 1 890 . 1 1 75 75 GLU HB2 H 1 1.90 0.02 . 2 . . . . 75 GLU HB2 . 11017 1 891 . 1 1 75 75 GLU HB3 H 1 2.04 0.02 . 2 . . . . 75 GLU HB3 . 11017 1 892 . 1 1 75 75 GLU HG2 H 1 2.30 0.02 . 2 . . . . 75 GLU HG2 . 11017 1 893 . 1 1 75 75 GLU HG3 H 1 2.30 0.02 . 2 . . . . 75 GLU HG3 . 11017 1 894 . 1 1 75 75 GLU CA C 13 54.4 0.2 . 1 . . . . 75 GLU CA . 11017 1 895 . 1 1 75 75 GLU CB C 13 29.6 0.2 . 1 . . . . 75 GLU CB . 11017 1 896 . 1 1 75 75 GLU CG C 13 36.0 0.2 . 1 . . . . 75 GLU CG . 11017 1 897 . 1 1 75 75 GLU N N 15 123.8 0.2 . 1 . . . . 75 GLU N . 11017 1 898 . 1 1 76 76 PRO HA H 1 4.41 0.02 . 1 . . . . 76 PRO HA . 11017 1 899 . 1 1 76 76 PRO HB2 H 1 1.90 0.02 . 2 . . . . 76 PRO HB2 . 11017 1 900 . 1 1 76 76 PRO HB3 H 1 2.30 0.02 . 2 . . . . 76 PRO HB3 . 11017 1 901 . 1 1 76 76 PRO HG2 H 1 2.00 0.02 . 2 . . . . 76 PRO HG2 . 11017 1 902 . 1 1 76 76 PRO HG3 H 1 2.00 0.02 . 2 . . . . 76 PRO HG3 . 11017 1 903 . 1 1 76 76 PRO HD2 H 1 3.69 0.02 . 2 . . . . 76 PRO HD2 . 11017 1 904 . 1 1 76 76 PRO HD3 H 1 3.79 0.02 . 2 . . . . 76 PRO HD3 . 11017 1 905 . 1 1 76 76 PRO C C 13 177.0 0.2 . 1 . . . . 76 PRO C . 11017 1 906 . 1 1 76 76 PRO CA C 13 63.3 0.2 . 1 . . . . 76 PRO CA . 11017 1 907 . 1 1 76 76 PRO CB C 13 32.0 0.2 . 1 . . . . 76 PRO CB . 11017 1 908 . 1 1 76 76 PRO CG C 13 27.3 0.2 . 1 . . . . 76 PRO CG . 11017 1 909 . 1 1 76 76 PRO CD C 13 50.5 0.2 . 1 . . . . 76 PRO CD . 11017 1 910 . 1 1 77 77 GLU H H 1 8.58 0.02 . 1 . . . . 77 GLU H . 11017 1 911 . 1 1 77 77 GLU HA H 1 4.22 0.02 . 1 . . . . 77 GLU HA . 11017 1 912 . 1 1 77 77 GLU HB2 H 1 1.95 0.02 . 2 . . . . 77 GLU HB2 . 11017 1 913 . 1 1 77 77 GLU HB3 H 1 2.04 0.02 . 2 . . . . 77 GLU HB3 . 11017 1 914 . 1 1 77 77 GLU HG2 H 1 2.27 0.02 . 2 . . . . 77 GLU HG2 . 11017 1 915 . 1 1 77 77 GLU HG3 H 1 2.27 0.02 . 2 . . . . 77 GLU HG3 . 11017 1 916 . 1 1 77 77 GLU C C 13 176.7 0.2 . 1 . . . . 77 GLU C . 11017 1 917 . 1 1 77 77 GLU CA C 13 56.8 0.2 . 1 . . . . 77 GLU CA . 11017 1 918 . 1 1 77 77 GLU CB C 13 29.9 0.2 . 1 . . . . 77 GLU CB . 11017 1 919 . 1 1 77 77 GLU CG C 13 36.2 0.2 . 1 . . . . 77 GLU CG . 11017 1 920 . 1 1 77 77 GLU N N 15 120.8 0.2 . 1 . . . . 77 GLU N . 11017 1 921 . 1 1 78 78 ARG H H 1 8.33 0.02 . 1 . . . . 78 ARG H . 11017 1 922 . 1 1 78 78 ARG HA H 1 4.27 0.02 . 1 . . . . 78 ARG HA . 11017 1 923 . 1 1 78 78 ARG HB2 H 1 1.85 0.02 . 2 . . . . 78 ARG HB2 . 11017 1 924 . 1 1 78 78 ARG HB3 H 1 1.85 0.02 . 2 . . . . 78 ARG HB3 . 11017 1 925 . 1 1 78 78 ARG C C 13 176.5 0.2 . 1 . . . . 78 ARG C . 11017 1 926 . 1 1 78 78 ARG CA C 13 56.7 0.2 . 1 . . . . 78 ARG CA . 11017 1 927 . 1 1 78 78 ARG CB C 13 30.6 0.2 . 1 . . . . 78 ARG CB . 11017 1 928 . 1 1 78 78 ARG CG C 13 27.2 0.2 . 1 . . . . 78 ARG CG . 11017 1 929 . 1 1 78 78 ARG CD C 13 43.4 0.2 . 1 . . . . 78 ARG CD . 11017 1 930 . 1 1 78 78 ARG N N 15 122.0 0.2 . 1 . . . . 78 ARG N . 11017 1 931 . 1 1 79 79 GLU H H 1 8.02 0.02 . 1 . . . . 79 GLU H . 11017 1 932 . 1 1 79 79 GLU HA H 1 4.23 0.02 . 1 . . . . 79 GLU HA . 11017 1 933 . 1 1 79 79 GLU HB2 H 1 2.01 0.02 . 2 . . . . 79 GLU HB2 . 11017 1 934 . 1 1 79 79 GLU HB3 H 1 2.01 0.02 . 2 . . . . 79 GLU HB3 . 11017 1 935 . 1 1 79 79 GLU HG2 H 1 2.26 0.02 . 2 . . . . 79 GLU HG2 . 11017 1 936 . 1 1 79 79 GLU HG3 H 1 2.26 0.02 . 2 . . . . 79 GLU HG3 . 11017 1 937 . 1 1 79 79 GLU C C 13 176.1 0.2 . 1 . . . . 79 GLU C . 11017 1 938 . 1 1 79 79 GLU CA C 13 56.5 0.2 . 1 . . . . 79 GLU CA . 11017 1 939 . 1 1 79 79 GLU CB C 13 30.2 0.2 . 1 . . . . 79 GLU CB . 11017 1 940 . 1 1 79 79 GLU CG C 13 36.2 0.2 . 1 . . . . 79 GLU CG . 11017 1 941 . 1 1 79 79 GLU N N 15 121.9 0.2 . 1 . . . . 79 GLU N . 11017 1 942 . 1 1 80 80 ASN H H 1 8.51 0.02 . 1 . . . . 80 ASN H . 11017 1 943 . 1 1 80 80 ASN HA H 1 4.69 0.02 . 1 . . . . 80 ASN HA . 11017 1 944 . 1 1 80 80 ASN HB2 H 1 2.76 0.02 . 2 . . . . 80 ASN HB2 . 11017 1 945 . 1 1 80 80 ASN HB3 H 1 2.85 0.02 . 2 . . . . 80 ASN HB3 . 11017 1 946 . 1 1 80 80 ASN HD21 H 1 7.64 0.02 . 1 . . . . 80 ASN HD21 . 11017 1 947 . 1 1 80 80 ASN HD22 H 1 6.95 0.02 . 1 . . . . 80 ASN HD22 . 11017 1 948 . 1 1 80 80 ASN C C 13 175.4 0.2 . 1 . . . . 80 ASN C . 11017 1 949 . 1 1 80 80 ASN CA C 13 53.3 0.2 . 1 . . . . 80 ASN CA . 11017 1 950 . 1 1 80 80 ASN CB C 13 38.5 0.2 . 1 . . . . 80 ASN CB . 11017 1 951 . 1 1 80 80 ASN N N 15 120.0 0.2 . 1 . . . . 80 ASN N . 11017 1 952 . 1 1 80 80 ASN ND2 N 15 113.2 0.2 . 1 . . . . 80 ASN ND2 . 11017 1 953 . 1 1 81 81 ARG H H 1 8.40 0.02 . 1 . . . . 81 ARG H . 11017 1 954 . 1 1 81 81 ARG HA H 1 4.25 0.02 . 1 . . . . 81 ARG HA . 11017 1 955 . 1 1 81 81 ARG HB2 H 1 1.62 0.02 . 2 . . . . 81 ARG HB2 . 11017 1 956 . 1 1 81 81 ARG HB3 H 1 1.62 0.02 . 2 . . . . 81 ARG HB3 . 11017 1 957 . 1 1 81 81 ARG HG2 H 1 1.32 0.02 . 2 . . . . 81 ARG HG2 . 11017 1 958 . 1 1 81 81 ARG HG3 H 1 1.38 0.02 . 2 . . . . 81 ARG HG3 . 11017 1 959 . 1 1 81 81 ARG HD2 H 1 3.10 0.02 . 2 . . . . 81 ARG HD2 . 11017 1 960 . 1 1 81 81 ARG HD3 H 1 3.10 0.02 . 2 . . . . 81 ARG HD3 . 11017 1 961 . 1 1 81 81 ARG C C 13 175.6 0.2 . 1 . . . . 81 ARG C . 11017 1 962 . 1 1 81 81 ARG CA C 13 56.5 0.2 . 1 . . . . 81 ARG CA . 11017 1 963 . 1 1 81 81 ARG CB C 13 30.8 0.2 . 1 . . . . 81 ARG CB . 11017 1 964 . 1 1 81 81 ARG CG C 13 26.8 0.2 . 1 . . . . 81 ARG CG . 11017 1 965 . 1 1 81 81 ARG CD C 13 43.3 0.2 . 1 . . . . 81 ARG CD . 11017 1 966 . 1 1 81 81 ARG N N 15 121.9 0.2 . 1 . . . . 81 ARG N . 11017 1 967 . 1 1 82 82 GLU H H 1 8.41 0.02 . 1 . . . . 82 GLU H . 11017 1 968 . 1 1 82 82 GLU HA H 1 4.24 0.02 . 1 . . . . 82 GLU HA . 11017 1 969 . 1 1 82 82 GLU HB2 H 1 2.04 0.02 . 2 . . . . 82 GLU HB2 . 11017 1 970 . 1 1 82 82 GLU HB3 H 1 2.04 0.02 . 2 . . . . 82 GLU HB3 . 11017 1 971 . 1 1 82 82 GLU HG2 H 1 2.28 0.02 . 2 . . . . 82 GLU HG2 . 11017 1 972 . 1 1 82 82 GLU HG3 H 1 2.28 0.02 . 2 . . . . 82 GLU HG3 . 11017 1 973 . 1 1 82 82 GLU C C 13 176.4 0.2 . 1 . . . . 82 GLU C . 11017 1 974 . 1 1 82 82 GLU CA C 13 56.7 0.2 . 1 . . . . 82 GLU CA . 11017 1 975 . 1 1 82 82 GLU CB C 13 29.9 0.2 . 1 . . . . 82 GLU CB . 11017 1 976 . 1 1 82 82 GLU CG C 13 36.2 0.2 . 1 . . . . 82 GLU CG . 11017 1 977 . 1 1 82 82 GLU N N 15 120.9 0.2 . 1 . . . . 82 GLU N . 11017 1 978 . 1 1 83 83 LEU H H 1 8.12 0.02 . 1 . . . . 83 LEU H . 11017 1 979 . 1 1 83 83 LEU HA H 1 4.31 0.02 . 1 . . . . 83 LEU HA . 11017 1 980 . 1 1 83 83 LEU HB2 H 1 1.61 0.02 . 2 . . . . 83 LEU HB2 . 11017 1 981 . 1 1 83 83 LEU HB3 H 1 1.61 0.02 . 2 . . . . 83 LEU HB3 . 11017 1 982 . 1 1 83 83 LEU HD11 H 1 0.91 0.02 . 1 . . . . 83 LEU HD1 . 11017 1 983 . 1 1 83 83 LEU HD12 H 1 0.91 0.02 . 1 . . . . 83 LEU HD1 . 11017 1 984 . 1 1 83 83 LEU HD13 H 1 0.91 0.02 . 1 . . . . 83 LEU HD1 . 11017 1 985 . 1 1 83 83 LEU HD21 H 1 0.86 0.02 . 1 . . . . 83 LEU HD2 . 11017 1 986 . 1 1 83 83 LEU HD22 H 1 0.86 0.02 . 1 . . . . 83 LEU HD2 . 11017 1 987 . 1 1 83 83 LEU HD23 H 1 0.86 0.02 . 1 . . . . 83 LEU HD2 . 11017 1 988 . 1 1 83 83 LEU C C 13 177.1 0.2 . 1 . . . . 83 LEU C . 11017 1 989 . 1 1 83 83 LEU CA C 13 55.2 0.2 . 1 . . . . 83 LEU CA . 11017 1 990 . 1 1 83 83 LEU CB C 13 42.1 0.2 . 1 . . . . 83 LEU CB . 11017 1 991 . 1 1 83 83 LEU CG C 13 27.2 0.2 . 1 . . . . 83 LEU CG . 11017 1 992 . 1 1 83 83 LEU CD1 C 13 24.8 0.02 . 1 . . . . 83 LEU CD1 . 11017 1 993 . 1 1 83 83 LEU CD2 C 13 23.5 0.02 . 1 . . . . 83 LEU CD2 . 11017 1 994 . 1 1 83 83 LEU N N 15 122.8 0.2 . 1 . . . . 83 LEU N . 11017 1 995 . 1 1 84 84 ARG H H 1 8.26 0.02 . 1 . . . . 84 ARG H . 11017 1 996 . 1 1 84 84 ARG HA H 1 4.34 0.02 . 1 . . . . 84 ARG HA . 11017 1 997 . 1 1 84 84 ARG HB2 H 1 1.81 0.02 . 2 . . . . 84 ARG HB2 . 11017 1 998 . 1 1 84 84 ARG HB3 H 1 1.81 0.02 . 2 . . . . 84 ARG HB3 . 11017 1 999 . 1 1 84 84 ARG C C 13 176.0 0.2 . 1 . . . . 84 ARG C . 11017 1 1000 . 1 1 84 84 ARG CA C 13 55.9 0.2 . 1 . . . . 84 ARG CA . 11017 1 1001 . 1 1 84 84 ARG CB C 13 30.6 0.2 . 1 . . . . 84 ARG CB . 11017 1 1002 . 1 1 84 84 ARG CG C 13 27.0 0.2 . 1 . . . . 84 ARG CG . 11017 1 1003 . 1 1 84 84 ARG CD C 13 43.2 0.2 . 1 . . . . 84 ARG CD . 11017 1 1004 . 1 1 84 84 ARG N N 15 121.8 0.2 . 1 . . . . 84 ARG N . 11017 1 1005 . 1 1 85 85 ARG H H 1 8.39 0.02 . 1 . . . . 85 ARG H . 11017 1 1006 . 1 1 85 85 ARG HA H 1 4.39 0.02 . 1 . . . . 85 ARG HA . 11017 1 1007 . 1 1 85 85 ARG HB2 H 1 1.84 0.02 . 2 . . . . 85 ARG HB2 . 11017 1 1008 . 1 1 85 85 ARG HB3 H 1 1.84 0.02 . 2 . . . . 85 ARG HB3 . 11017 1 1009 . 1 1 85 85 ARG C C 13 176.1 0.2 . 1 . . . . 85 ARG C . 11017 1 1010 . 1 1 85 85 ARG CA C 13 56.0 0.2 . 1 . . . . 85 ARG CA . 11017 1 1011 . 1 1 85 85 ARG CB C 13 31.0 0.2 . 1 . . . . 85 ARG CB . 11017 1 1012 . 1 1 85 85 ARG CG C 13 27.0 0.2 . 1 . . . . 85 ARG CG . 11017 1 1013 . 1 1 85 85 ARG CD C 13 43.3 0.2 . 1 . . . . 85 ARG CD . 11017 1 1014 . 1 1 85 85 ARG N N 15 122.8 0.2 . 1 . . . . 85 ARG N . 11017 1 1015 . 1 1 86 86 SER H H 1 8.43 0.02 . 1 . . . . 86 SER H . 11017 1 1016 . 1 1 86 86 SER HA H 1 4.47 0.02 . 1 . . . . 86 SER HA . 11017 1 1017 . 1 1 86 86 SER HB2 H 1 3.87 0.02 . 2 . . . . 86 SER HB2 . 11017 1 1018 . 1 1 86 86 SER HB3 H 1 3.87 0.02 . 2 . . . . 86 SER HB3 . 11017 1 1019 . 1 1 86 86 SER C C 13 173.3 0.2 . 1 . . . . 86 SER C . 11017 1 1020 . 1 1 86 86 SER CA C 13 58.2 0.2 . 1 . . . . 86 SER CA . 11017 1 1021 . 1 1 86 86 SER CB C 13 64.0 0.2 . 1 . . . . 86 SER CB . 11017 1 1022 . 1 1 86 86 SER N N 15 117.5 0.2 . 1 . . . . 86 SER N . 11017 1 1023 . 1 1 87 87 ASN H H 1 8.12 0.02 . 1 . . . . 87 ASN H . 11017 1 1024 . 1 1 87 87 ASN HA H 1 4.47 0.02 . 1 . . . . 87 ASN HA . 11017 1 1025 . 1 1 87 87 ASN HB2 H 1 2.70 0.02 . 2 . . . . 87 ASN HB2 . 11017 1 1026 . 1 1 87 87 ASN HB3 H 1 2.77 0.02 . 2 . . . . 87 ASN HB3 . 11017 1 1027 . 1 1 87 87 ASN HD21 H 1 7.52 0.02 . 2 . . . . 87 ASN HD21 . 11017 1 1028 . 1 1 87 87 ASN HD22 H 1 6.82 0.02 . 2 . . . . 87 ASN HD22 . 11017 1 1029 . 1 1 87 87 ASN CA C 13 54.8 0.2 . 1 . . . . 87 ASN CA . 11017 1 1030 . 1 1 87 87 ASN CB C 13 40.1 0.2 . 1 . . . . 87 ASN CB . 11017 1 1031 . 1 1 87 87 ASN N N 15 125.9 0.2 . 1 . . . . 87 ASN N . 11017 1 1032 . 1 1 87 87 ASN ND2 N 15 112.8 0.2 . 1 . . . . 87 ASN ND2 . 11017 1 1033 . 1 1 88 88 ASP HA H 1 4.64 0.02 . 1 . . . . 88 ASP HA . 11017 1 1034 . 1 1 88 88 ASP HB2 H 1 2.64 0.02 . 2 . . . . 88 ASP HB2 . 11017 1 1035 . 1 1 88 88 ASP HB3 H 1 2.64 0.02 . 2 . . . . 88 ASP HB3 . 11017 1 1036 . 1 1 88 88 ASP C C 13 175.7 0.2 . 1 . . . . 88 ASP C . 11017 1 1037 . 1 1 88 88 ASP CA C 13 54.5 0.2 . 1 . . . . 88 ASP CA . 11017 1 1038 . 1 1 88 88 ASP CB C 13 41.1 0.2 . 1 . . . . 88 ASP CB . 11017 1 1039 . 1 1 89 89 ILE H H 1 8.00 0.02 . 1 . . . . 89 ILE H . 11017 1 1040 . 1 1 89 89 ILE HA H 1 4.16 0.02 . 1 . . . . 89 ILE HA . 11017 1 1041 . 1 1 89 89 ILE HB H 1 1.88 0.02 . 1 . . . . 89 ILE HB . 11017 1 1042 . 1 1 89 89 ILE HG12 H 1 1.18 0.02 . 2 . . . . 89 ILE HG12 . 11017 1 1043 . 1 1 89 89 ILE HG13 H 1 1.46 0.02 . 2 . . . . 89 ILE HG13 . 11017 1 1044 . 1 1 89 89 ILE HG21 H 1 0.90 0.02 . 1 . . . . 89 ILE HG2 . 11017 1 1045 . 1 1 89 89 ILE HG22 H 1 0.90 0.02 . 1 . . . . 89 ILE HG2 . 11017 1 1046 . 1 1 89 89 ILE HG23 H 1 0.90 0.02 . 1 . . . . 89 ILE HG2 . 11017 1 1047 . 1 1 89 89 ILE HD11 H 1 0.86 0.02 . 1 . . . . 89 ILE HD1 . 11017 1 1048 . 1 1 89 89 ILE HD12 H 1 0.86 0.02 . 1 . . . . 89 ILE HD1 . 11017 1 1049 . 1 1 89 89 ILE HD13 H 1 0.86 0.02 . 1 . . . . 89 ILE HD1 . 11017 1 1050 . 1 1 89 89 ILE C C 13 175.2 0.2 . 1 . . . . 89 ILE C . 11017 1 1051 . 1 1 89 89 ILE CA C 13 61.1 0.2 . 1 . . . . 89 ILE CA . 11017 1 1052 . 1 1 89 89 ILE CB C 13 38.5 0.2 . 1 . . . . 89 ILE CB . 11017 1 1053 . 1 1 89 89 ILE CG1 C 13 27.2 0.2 . 1 . . . . 89 ILE CG1 . 11017 1 1054 . 1 1 89 89 ILE CG2 C 13 17.6 0.2 . 1 . . . . 89 ILE CG2 . 11017 1 1055 . 1 1 89 89 ILE CD1 C 13 13.0 0.2 . 1 . . . . 89 ILE CD1 . 11017 1 1056 . 1 1 89 89 ILE N N 15 120.4 0.2 . 1 . . . . 89 ILE N . 11017 1 1057 . 1 1 90 90 LEU H H 1 7.88 0.02 . 1 . . . . 90 LEU H . 11017 1 1058 . 1 1 90 90 LEU HA H 1 4.19 0.02 . 1 . . . . 90 LEU HA . 11017 1 1059 . 1 1 90 90 LEU HB2 H 1 1.57 0.02 . 2 . . . . 90 LEU HB2 . 11017 1 1060 . 1 1 90 90 LEU HB3 H 1 1.57 0.02 . 2 . . . . 90 LEU HB3 . 11017 1 1061 . 1 1 90 90 LEU HD11 H 1 0.91 0.02 . 1 . . . . 90 LEU HD1 . 11017 1 1062 . 1 1 90 90 LEU HD12 H 1 0.91 0.02 . 1 . . . . 90 LEU HD1 . 11017 1 1063 . 1 1 90 90 LEU HD13 H 1 0.91 0.02 . 1 . . . . 90 LEU HD1 . 11017 1 1064 . 1 1 90 90 LEU HD21 H 1 0.86 0.02 . 1 . . . . 90 LEU HD2 . 11017 1 1065 . 1 1 90 90 LEU HD22 H 1 0.86 0.02 . 1 . . . . 90 LEU HD2 . 11017 1 1066 . 1 1 90 90 LEU HD23 H 1 0.86 0.02 . 1 . . . . 90 LEU HD2 . 11017 1 1067 . 1 1 90 90 LEU CA C 13 56.7 0.2 . 1 . . . . 90 LEU CA . 11017 1 1068 . 1 1 90 90 LEU CB C 13 43.3 0.2 . 1 . . . . 90 LEU CB . 11017 1 1069 . 1 1 90 90 LEU CG C 13 27.4 0.2 . 1 . . . . 90 LEU CG . 11017 1 1070 . 1 1 90 90 LEU CD1 C 13 25.2 0.02 . 1 . . . . 90 LEU CD1 . 11017 1 1071 . 1 1 90 90 LEU CD2 C 13 23.5 0.02 . 1 . . . . 90 LEU CD2 . 11017 1 1072 . 1 1 90 90 LEU N N 15 131.9 0.2 . 1 . . . . 90 LEU N . 11017 1 1073 . 1 1 93 93 ALA HA H 1 4.37 0.02 . 1 . . . . 93 ALA HA . 11017 1 1074 . 1 1 93 93 ALA HB1 H 1 1.41 0.02 . 1 . . . . 93 ALA HB . 11017 1 1075 . 1 1 93 93 ALA HB2 H 1 1.41 0.02 . 1 . . . . 93 ALA HB . 11017 1 1076 . 1 1 93 93 ALA HB3 H 1 1.41 0.02 . 1 . . . . 93 ALA HB . 11017 1 1077 . 1 1 93 93 ALA C C 13 176.6 0.2 . 1 . . . . 93 ALA C . 11017 1 1078 . 1 1 93 93 ALA CA C 13 52.3 0.2 . 1 . . . . 93 ALA CA . 11017 1 1079 . 1 1 93 93 ALA CB C 13 19.2 0.2 . 1 . . . . 93 ALA CB . 11017 1 1080 . 1 1 94 94 SER H H 1 7.91 0.02 . 1 . . . . 94 SER H . 11017 1 1081 . 1 1 94 94 SER HA H 1 4.25 0.02 . 1 . . . . 94 SER HA . 11017 1 1082 . 1 1 94 94 SER HB2 H 1 3.84 0.02 . 2 . . . . 94 SER HB2 . 11017 1 1083 . 1 1 94 94 SER HB3 H 1 3.84 0.02 . 2 . . . . 94 SER HB3 . 11017 1 1084 . 1 1 94 94 SER CA C 13 59.9 0.2 . 1 . . . . 94 SER CA . 11017 1 1085 . 1 1 94 94 SER CB C 13 64.7 0.2 . 1 . . . . 94 SER CB . 11017 1 1086 . 1 1 94 94 SER N N 15 120.9 0.2 . 1 . . . . 94 SER N . 11017 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_15N_noesy_spectral_peak_list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode 15N_noesy_spectral_peak_list _Spectral_peak_list.Entry_ID 11017 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $CN_sample _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 '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 ; w1 w2 w3 Data Height 121.583 1.969 8.460 1383418 115.388 1.262 7.361 1341689 115.468 2.623 7.367 538288 119.264 2.687 8.015 725752 121.022 7.678 8.395 887001 121.070 8.046 8.394 1528780 108.625 7.599 8.363 635254 108.609 8.741 8.365 578795 124.576 8.038 8.330 902175 119.230 4.408 8.102 521881 119.165 8.527 8.083 735558 120.789 2.100 8.063 374533 121.300 7.669 8.019 646817 120.932 4.799 8.580 2667878 122.081 1.774 8.342 1681536 120.091 4.797 8.526 9223131 120.902 2.924 8.407 2082594 121.865 1.763 8.260 572673 125.894 4.795 8.112 4812575 115.719 7.751 8.069 -485675 120.628 1.254 7.047 819535 113.621 8.260 7.163 405019 113.775 1.675 7.171 363007 120.509 7.433 7.736 598129 119.300 6.922 8.003 715460 117.396 0.834 8.209 572256 121.355 0.848 8.812 547053 119.175 6.871 8.006 673536 122.344 0.769 8.491 515011 111.545 1.277 8.560 681479 113.341 0.945 7.214 625602 121.091 2.713 8.402 4489160 121.744 1.817 7.990 1029966 121.210 0.886 8.039 652610 120.010 1.863 8.514 445955 111.535 3.643 8.559 425558 116.041 7.745 8.691 328091 124.133 1.869 8.489 2888100 119.897 4.329 8.542 467966 119.897 4.765 8.542 1925777 119.897 2.868 8.544 456256 113.093 2.783 7.637 780289 113.142 7.643 6.956 21592496 113.126 6.946 7.639 29869776 114.903 4.260 8.133 746418 114.864 8.138 8.137 10634744 123.551 1.608 8.163 1995066 123.582 4.282 8.165 3460059 121.550 4.270 8.462 2589962 121.583 1.777 8.461 423563 121.583 1.860 8.461 577729 121.443 2.772 8.518 815876 121.487 7.503 8.516 765168 121.513 4.617 8.517 1943125 121.450 4.033 8.518 3564992 121.496 4.385 8.517 1432358 121.547 2.251 8.516 1720942 121.443 1.158 8.515 1598161 116.674 4.396 8.610 1424845 116.660 2.043 8.606 3097249 116.638 7.514 8.607 2767515 116.739 3.922 8.605 2374034 116.640 1.911 8.608 3576413 116.664 2.302 8.607 1702411 116.624 3.990 8.602 2929255 122.664 8.601 7.514 2624822 122.718 3.972 7.508 948979 122.700 1.922 7.507 1188049 122.659 2.054 7.515 1721679 122.675 7.514 7.513 53716088 122.695 3.605 7.513 2581128 122.698 2.242 7.514 6325394 122.688 1.169 7.512 4305480 122.684 7.786 7.514 3798596 122.644 8.057 7.506 469505 118.671 3.925 7.783 935801 118.751 7.513 7.791 3973634 118.719 3.614 7.796 681508 118.850 2.234 7.798 2239329 118.702 1.118 7.792 972599 118.759 7.789 7.793 44072380 118.783 3.429 7.791 1953186 118.786 1.188 7.793 3637892 118.840 1.844 7.790 428803 118.840 1.844 7.790 428803 118.802 10.505 7.794 1252219 118.749 8.055 7.792 2354814 118.805 2.043 7.795 757375 118.757 0.820 7.796 4587819 117.689 1.815 6.504 945868 117.696 2.171 6.508 437345 117.618 6.501 6.505 12124292 117.467 0.800 6.502 719674 116.155 3.979 8.054 1051685 116.224 3.436 8.048 534056 116.165 0.822 8.051 1651361 116.210 1.192 8.054 1957596 116.155 3.860 8.053 3462316 116.134 2.353 8.052 1610924 116.161 2.048 8.052 7544830 116.210 8.505 8.055 1010599 116.124 8.052 8.053 75207312 116.158 7.768 8.053 5799530 111.378 7.399 6.842 20123092 111.373 6.844 7.402 24470580 111.442 2.315 6.839 641436 111.301 2.452 7.402 488027 111.482 2.448 6.849 511967 111.360 2.072 7.401 400574 120.437 3.604 7.753 1160048 120.431 8.056 7.754 3324383 120.416 3.870 7.751 1112053 120.398 2.342 7.753 719064 120.398 2.448 7.753 785383 120.398 2.053 7.757 5367074 120.391 7.752 7.753 68780240 120.412 1.733 7.752 2187430 120.425 1.948 7.752 9777824 120.469 3.201 7.756 647673 120.416 8.497 7.752 4424679 120.420 3.962 7.751 3335287 122.331 3.579 8.492 644244 122.340 1.137 8.492 688249 122.331 3.440 8.495 843900 122.362 8.066 8.498 757391 122.362 7.752 8.495 4328462 122.331 3.965 8.494 1193725 122.404 1.943 8.495 4118159 122.381 3.240 8.477 537203 122.359 4.035 8.493 3181050 122.380 1.720 8.494 7904944 122.391 8.225 8.492 3189041 122.469 0.673 8.483 571370 122.419 1.023 8.493 540068 116.467 3.849 8.228 1052634 116.524 8.495 8.226 3202138 116.564 4.043 8.233 692395 116.507 1.721 8.230 3118394 116.544 8.227 8.228 61409860 116.527 3.362 8.230 2262773 116.530 1.970 8.231 5728586 116.492 0.628 8.231 1122755 116.550 1.063 8.227 5052406 116.549 7.904 8.227 3083864 118.899 3.973 7.893 1161093 118.918 3.357 7.891 587647 118.962 1.975 7.898 4765927 119.030 0.608 7.894 1015253 119.031 1.046 7.898 937268 118.980 1.921 7.899 7378386 118.962 1.549 7.898 659743 118.968 1.733 7.900 2027371 118.950 0.768 7.905 422359 119.000 8.222 7.899 5434071 118.982 3.836 7.896 3092712 117.335 3.959 8.210 469859 117.327 7.901 8.207 3237238 117.252 3.846 8.206 882039 117.259 1.894 8.209 2301574 117.259 1.942 8.210 2029271 117.203 1.725 8.213 643663 117.319 8.207 8.207 51360344 117.329 2.083 8.207 2319704 117.285 2.345 8.212 4141226 117.335 2.480 8.212 1531107 117.315 2.807 8.212 3694813 117.286 7.793 8.213 2976152 117.396 0.920 8.210 592308 117.307 4.074 8.211 3436988 119.925 8.214 7.786 4301080 119.962 0.914 7.784 5628148 119.925 8.287 7.786 3933376 119.936 0.674 7.779 960409 119.917 4.082 7.778 2232214 119.967 2.382 7.781 7682465 119.944 3.374 7.780 3223036 118.455 3.838 8.286 1412058 118.453 7.783 8.285 3262955 118.431 2.398 8.284 4036353 118.427 8.281 8.284 50635256 118.453 4.056 8.283 2178694 118.431 1.550 8.290 1645184 118.435 8.694 8.285 2085612 118.445 3.374 8.284 858827 118.470 0.850 8.283 2583150 118.422 1.865 8.284 9781772 115.961 8.281 8.691 2609781 115.913 1.542 8.690 1115649 115.936 1.864 8.691 2389820 115.970 8.689 8.691 50358772 116.002 4.238 8.696 2257988 115.961 2.350 8.689 830636 115.957 2.492 8.690 1996599 115.967 2.086 8.693 4836982 115.960 7.588 8.694 2517386 115.958 4.077 8.692 1714729 113.135 3.355 7.584 594212 113.040 4.233 7.587 1276400 113.015 2.353 7.587 695054 113.061 2.083 7.584 2124162 113.062 3.928 7.583 3288555 113.101 7.762 7.583 5980727 113.163 1.090 7.588 435428 113.190 0.692 7.584 582792 113.077 8.691 7.580 3950573 113.051 4.103 7.587 2436954 119.858 7.597 7.783 5096432 119.880 3.911 7.780 969862 119.880 2.188 7.778 4391538 119.915 7.438 7.771 1125901 119.890 2.565 7.776 3589177 119.901 1.100 7.778 2220991 119.892 4.799 7.778 5120176 119.925 8.680 7.774 2022250 110.281 4.058 7.445 518027 110.351 0.868 7.458 961947 110.349 0.839 6.932 834584 110.363 7.455 6.930 19648108 110.360 6.931 7.456 22541816 110.384 2.378 7.456 776539 110.363 2.560 7.454 1167930 108.493 7.753 8.684 1244973 108.465 4.801 8.683 4231015 108.435 2.182 8.687 894908 108.405 2.383 8.684 603524 108.536 2.570 8.686 760718 108.451 3.857 8.684 4762375 108.414 8.108 8.684 2136680 108.470 4.104 8.682 2731702 118.283 8.681 8.107 2507444 118.255 3.851 8.105 2049186 118.229 4.111 8.108 2517206 118.237 8.106 8.107 67683528 118.229 4.208 8.108 2326950 118.240 2.169 8.106 3294564 118.237 1.914 8.107 5202066 118.244 7.694 8.106 4338599 117.725 4.121 7.691 896450 117.807 4.790 7.694 1826398 117.753 8.107 7.694 3611833 117.815 4.202 7.698 1257326 117.765 1.923 7.695 897168 117.783 4.678 7.692 1722415 117.748 2.980 7.697 2985229 117.725 3.097 7.697 1397073 117.726 7.209 7.696 1229968 117.892 8.844 7.693 481402 117.495 7.702 8.855 611901 117.497 4.678 8.850 3143275 117.474 2.995 8.856 1512738 117.483 3.099 8.852 2982246 117.488 8.852 8.853 40282044 117.474 4.518 8.854 1802052 117.461 2.743 8.851 3636429 117.456 7.551 8.852 1879282 117.481 1.583 8.851 930566 108.972 2.995 7.546 1263740 108.919 3.096 7.551 2069333 109.084 7.169 7.557 583709 108.981 8.850 7.551 1560170 109.030 4.527 7.546 1348596 108.996 2.738 7.546 1066609 108.984 7.551 7.551 50774352 108.932 4.759 7.547 2598426 109.008 4.173 7.548 1265821 109.048 8.327 7.556 664961 108.995 1.584 7.550 3226148 113.255 0.874 7.971 1087213 113.208 7.973 7.220 12023652 113.200 7.215 7.971 13101216 113.069 2.078 7.971 805477 113.216 2.345 7.973 1863042 113.247 2.335 7.225 1086197 113.182 0.945 7.227 776561 113.182 0.840 7.226 533613 121.472 4.152 9.002 428191 121.408 4.307 9.006 740158 121.439 2.044 9.013 398617 121.452 2.237 9.008 1362178 121.399 3.085 9.009 1529218 121.405 3.506 9.008 2083699 121.462 8.350 9.009 858150 129.190 7.306 10.049 1828233 121.586 9.009 8.358 1604255 121.632 3.091 8.357 1384202 121.659 3.519 8.358 725876 121.631 3.780 8.351 1639309 121.638 1.586 8.356 4757022 121.659 7.431 8.356 2187566 121.824 1.931 8.393 1091530 115.734 2.995 7.432 571962 115.734 3.095 7.426 638045 115.709 4.138 7.427 3068296 115.763 3.940 7.426 819925 115.787 2.212 7.421 506252 115.747 8.370 7.425 1924114 115.722 3.789 7.426 882562 115.734 1.581 7.425 1689396 115.731 7.427 7.426 35937216 115.728 2.621 7.426 1498314 115.744 4.408 7.427 2689180 115.796 1.130 7.425 474427 115.755 8.479 7.425 2226821 124.204 7.430 8.483 1984200 124.166 3.165 8.491 1076308 124.147 1.971 8.484 3000350 124.215 0.937 8.484 1053137 124.198 8.059 8.482 1253283 124.215 0.871 8.483 1025567 124.201 0.701 8.487 1487092 124.153 4.402 8.489 2852383 115.911 1.633 8.066 857309 115.917 8.488 8.060 1770864 115.877 0.964 8.064 3212356 115.893 0.690 8.065 1063085 115.881 3.601 8.063 2002402 115.877 2.345 8.060 1726541 115.874 7.161 8.062 1975405 115.877 3.787 8.062 1776452 116.004 2.455 8.060 3008888 113.553 2.607 7.155 475539 113.635 8.060 7.152 1801558 113.716 2.342 7.155 523324 113.641 2.476 7.163 770685 113.653 7.154 7.154 45414140 113.661 4.256 7.154 1578511 113.644 3.745 7.154 5128860 113.652 7.648 7.153 3456413 113.646 1.536 7.148 478710 120.682 3.159 7.653 508696 120.738 7.157 7.652 3012682 120.663 4.233 7.650 372914 120.657 3.744 7.647 1937863 120.727 7.652 7.651 41173776 120.738 3.851 7.647 1548803 120.733 1.520 7.646 4792110 120.793 1.205 7.651 1275325 120.709 1.425 7.647 1708420 120.669 0.852 7.651 748807 120.729 8.202 7.647 2896956 120.716 0.666 7.654 1430096 122.381 3.155 8.190 399904 122.231 7.656 8.201 3663030 122.227 1.526 8.202 1641004 122.249 0.859 8.200 847126 122.243 1.164 8.200 4003730 122.249 3.387 8.201 2760873 122.290 1.980 8.204 393502 122.241 0.665 8.200 2046924 122.249 3.842 8.201 2524540 115.535 3.856 7.680 795121 115.501 8.209 7.673 353288 115.403 4.481 7.680 591785 115.522 2.341 7.676 682598 115.510 3.380 7.681 1723658 115.546 7.684 7.685 37071448 115.511 4.158 7.680 1501471 115.542 2.070 7.684 3039949 115.491 1.584 7.688 2589521 115.510 7.548 7.684 3605188 115.545 8.422 7.676 352048 117.481 4.482 7.551 950798 117.643 1.960 7.546 765030 117.553 2.071 7.544 1237609 117.495 1.604 7.542 950786 117.557 2.351 7.544 3676439 117.599 1.737 7.545 3471464 117.505 0.867 7.551 1353890 117.600 8.443 7.548 3788324 117.605 3.843 7.545 720883 117.592 4.126 7.549 2379821 117.577 1.204 7.541 1568478 105.165 4.464 8.440 1077300 105.219 7.694 8.436 669725 105.137 7.550 8.437 4351560 105.165 4.140 8.437 734770 105.151 2.360 8.436 1824621 105.196 1.755 8.433 639126 105.243 0.862 8.452 694919 105.156 8.437 8.438 28423320 105.176 4.520 8.439 2104066 105.187 3.781 8.436 3508523 105.176 7.354 8.438 3575357 115.422 4.437 7.366 1168433 115.491 4.099 7.368 1319341 115.447 2.342 7.363 2668483 115.491 0.751 7.366 627694 115.491 0.869 7.364 1593735 115.461 8.425 7.365 4619022 115.422 4.545 7.363 1439600 115.403 3.794 7.366 1654122 115.438 7.363 7.366 59369260 115.404 5.205 7.365 1692524 115.460 1.795 7.364 1516576 115.355 2.834 7.362 852806 111.566 5.207 8.557 3378003 111.563 1.815 8.552 961684 111.599 2.841 8.554 2662886 111.517 4.563 8.551 1418790 111.607 4.798 8.561 1307288 111.577 1.415 8.558 3656800 111.611 7.655 8.561 420272 111.578 3.809 8.557 1901106 111.525 0.565 8.558 730000 117.128 4.796 8.902 2349966 117.080 3.640 8.903 810748 117.129 2.200 8.906 2062717 117.139 8.903 8.903 37991528 117.122 1.903 8.900 1653520 117.156 2.130 8.905 2587723 117.147 7.671 8.899 1743848 117.156 1.777 8.904 915903 117.126 3.982 8.904 3078638 118.701 8.543 7.675 497461 118.756 4.798 7.677 2458599 118.805 8.888 7.676 2228510 118.776 3.968 7.674 774877 118.741 1.949 7.678 1038165 118.804 2.102 7.682 1353903 118.752 7.670 7.677 43817716 118.787 3.555 7.676 2603570 118.769 3.805 7.678 5631507 118.788 0.547 7.676 651958 118.786 7.053 7.677 2263473 118.908 1.319 7.686 366355 120.696 3.684 7.050 974626 120.564 7.681 7.054 2137624 120.750 3.564 7.044 611440 120.617 3.808 7.049 2654121 120.583 0.550 7.050 1108834 120.618 7.045 7.046 34709024 120.623 3.164 7.050 1464190 120.638 0.829 7.047 3186402 120.630 1.626 7.048 3544560 120.539 0.665 7.060 1232967 120.628 1.327 7.045 1215007 120.635 8.437 7.044 1698044 118.232 0.940 8.435 706990 118.202 3.985 8.432 659999 118.137 7.709 8.436 577528 118.234 7.045 8.434 1741194 118.202 3.153 8.433 650972 118.276 0.866 8.435 865087 118.235 1.630 8.434 1612430 118.267 8.432 8.432 25251366 118.235 3.879 8.432 1493954 118.250 1.962 8.436 2519712 118.230 2.344 8.434 2633011 118.261 7.406 8.432 1747758 118.187 0.678 8.436 1458568 120.266 3.560 7.411 1489120 120.269 0.517 7.411 676540 120.356 7.037 7.401 489070 120.438 3.176 7.403 525287 120.293 8.442 7.401 1468819 120.266 3.882 7.408 824146 120.239 1.964 7.404 693412 120.266 2.347 7.405 1783630 120.288 1.642 7.405 434525 120.286 7.403 7.404 39700256 120.252 3.615 7.406 2413138 120.279 2.484 7.406 4535632 120.267 7.843 7.405 2263688 120.158 8.824 7.399 475781 120.288 1.117 7.405 4515928 120.187 8.447 7.847 398592 120.273 7.406 7.851 2242658 120.351 3.636 7.854 1461616 120.311 2.490 7.851 2677966 120.350 1.087 7.852 2840680 120.351 7.851 7.851 45947184 120.358 6.954 7.855 1192332 120.356 8.808 7.852 2282530 120.351 2.336 7.850 672849 120.326 3.143 7.851 1858288 120.301 3.566 7.853 2356712 129.130 1.836 10.102 420545 129.056 2.168 10.103 969482 129.122 0.528 10.101 2977466 128.983 1.067 10.103 469892 129.109 6.955 10.103 4978286 129.126 7.071 10.099 3616999 121.295 3.181 8.816 432184 121.295 3.868 8.814 1074301 121.318 7.864 8.816 1926412 121.281 3.095 8.816 1118430 121.291 3.561 8.816 2556758 121.285 8.813 8.815 46422816 121.291 3.666 8.814 2181036 121.303 2.284 8.815 5072622 121.290 1.075 8.815 5485829 120.348 3.881 8.728 558679 120.288 3.643 8.729 1163854 120.230 2.279 8.728 2620014 120.175 1.090 8.724 699106 120.234 8.731 8.731 46268028 120.234 4.257 8.733 1928984 120.288 1.945 8.729 2448510 120.230 1.812 8.732 2835600 120.227 8.550 8.731 2623103 120.204 7.997 8.734 421334 120.261 0.973 8.731 1045407 120.235 2.064 8.731 3660422 119.110 3.654 8.543 517196 118.972 1.062 8.549 655396 119.090 4.736 8.550 757823 119.082 8.725 8.540 3081476 119.060 4.264 8.543 611973 119.090 1.960 8.548 1456085 119.068 2.078 8.547 1628900 119.011 1.833 8.561 614638 119.075 8.543 8.546 53808140 119.052 4.045 8.548 2546610 119.089 2.216 8.549 2972553 119.076 2.364 8.545 3777674 119.083 2.641 8.545 1393587 119.081 8.007 8.551 3079172 113.317 7.736 6.874 20907844 113.322 6.872 7.734 19887496 113.275 2.465 7.737 636705 113.315 2.481 6.871 373875 113.251 2.646 7.737 1121430 113.240 2.616 6.879 382858 119.285 0.619 8.008 546322 119.268 1.083 8.005 782193 119.329 3.674 8.003 1270552 119.270 4.411 8.003 2777956 119.280 3.229 8.005 4349430 119.277 3.514 8.006 4488636 119.158 4.044 7.994 2114661 119.210 8.451 7.996 5453139 119.840 3.678 8.446 549503 119.775 4.254 8.444 817790 119.827 4.406 8.445 843712 119.820 3.259 8.444 633705 119.758 3.521 8.449 2114298 119.760 3.942 8.450 2191826 119.840 2.028 8.449 1396693 119.728 2.577 8.446 3180962 119.803 7.999 8.447 4673810 119.748 2.294 8.450 4277305 119.158 3.947 7.994 1809061 119.221 2.315 7.992 3108790 119.141 4.158 7.993 3073400 119.424 1.647 7.991 819212 119.174 1.950 7.991 7878794 119.145 8.292 7.991 3453257 120.014 4.050 8.294 379396 120.094 4.416 8.291 589518 120.014 7.962 8.292 3377968 120.030 1.961 8.297 2479715 120.040 4.567 8.294 2982860 120.015 2.732 8.294 5749303 120.014 7.881 8.294 2406165 111.335 3.959 7.890 625265 111.376 8.288 7.888 2583496 111.397 4.554 7.890 1945286 111.316 2.731 7.895 1790892 111.371 7.890 7.892 73567864 111.373 4.294 7.893 2924127 111.364 1.056 7.890 2121635 111.393 8.057 7.888 3422555 110.645 4.539 8.075 417761 110.608 7.910 8.086 3504838 110.643 4.328 8.083 1863607 110.642 1.055 8.077 536648 110.620 8.084 8.084 76399824 110.626 4.011 8.083 8696826 108.733 8.266 8.267 129580752 108.726 3.982 8.264 9530016 120.496 3.976 8.325 5035030 120.459 4.625 8.326 1686014 120.453 2.641 8.325 2551158 120.453 2.708 8.325 1665916 121.108 3.962 8.407 496063 121.103 4.627 8.403 6669560 121.091 2.713 8.402 4489160 109.446 4.608 8.499 2138058 109.427 2.747 8.496 865488 109.445 8.495 8.495 160728448 109.428 3.946 8.498 7570415 108.699 8.359 8.359 156413248 108.714 8.002 8.358 1945565 108.685 3.952 8.362 9463863 121.334 3.951 8.023 4251393 121.377 4.444 8.021 1237722 121.132 8.371 8.043 2047900 121.272 8.030 8.030 105545456 121.401 0.890 8.017 602327 121.418 1.663 8.011 4623396 114.187 8.060 8.457 841946 114.364 1.601 8.460 885460 114.358 8.459 8.460 70546544 114.406 1.242 8.453 1360145 114.313 2.086 8.465 1358578 114.314 2.304 8.472 442373 114.329 4.449 8.459 6092506 116.577 1.285 8.359 668323 116.531 4.207 8.357 1258133 116.569 4.444 8.357 3962798 124.550 1.401 8.339 2947404 124.577 4.205 8.339 2922864 119.030 1.406 8.101 1396793 119.072 4.169 8.092 2215231 119.071 2.076 8.094 3033988 119.106 2.273 8.098 1366676 119.152 8.284 8.088 2252359 120.500 8.110 8.280 1548158 120.472 1.691 8.285 1750656 120.507 1.852 8.283 3518876 120.406 4.129 8.288 3995138 119.506 4.154 8.190 3244182 119.530 1.885 8.194 1255792 119.610 8.198 8.198 83097488 119.574 2.077 8.195 2693139 119.566 2.427 8.201 896260 112.438 7.524 6.880 17609176 112.401 6.879 7.524 18246278 112.368 2.404 7.523 485966 120.700 2.077 8.006 721961 120.792 1.832 7.998 1515367 120.628 1.692 7.993 595233 120.797 4.206 8.003 2626032 121.744 1.817 7.990 1029966 121.556 4.256 7.981 2545668 121.164 1.759 8.044 2335930 121.096 4.280 8.045 4377324 123.846 8.013 8.351 688842 123.885 4.304 8.360 2081097 123.833 8.359 8.360 67474272 123.881 4.538 8.362 512230 123.849 1.872 8.363 776256 123.851 2.055 8.360 460802 120.832 4.396 8.584 2949498 120.889 8.583 8.583 67770672 120.838 4.233 8.579 904189 120.893 1.951 8.581 1667577 120.893 1.951 8.581 1667577 120.874 2.296 8.588 724097 121.999 2.020 8.337 664579 121.989 4.228 8.338 3485277 120.075 4.229 8.518 1846859 120.148 2.818 8.520 497464 120.010 1.863 8.514 445955 122.834 4.245 8.119 1448964 122.858 8.119 8.119 44455320 122.787 1.622 8.116 1204815 121.847 1.625 8.265 637856 121.840 4.314 8.261 1608243 125.914 4.460 8.114 548685 112.884 7.525 6.821 13624682 112.874 6.817 7.525 13484791 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 N 15 HN 1 2563 . . . 11017 1 2 H 1 H 2 8550 . . . 11017 1 3 H 1 HN 1 15009 . . . 11017 1 stop_ save_ save_c13_noesy_aliph_spectra_peak_list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode c13_noesy_aliph_spectra_peak_list _Spectral_peak_list.Entry_ID 11017 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $CN_sample _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-13C NOESY aliph' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 38.846 1.925 1.173 201309 42.364 8.198 1.575 200528 43.219 1.577 1.839 222952 49.239 1.856 0.776 367157 50.340 0.899 1.618 286005 51.124 1.181 1.848 174894 37.850 1.106 4.292 429048 37.194 6.720 3.986 140911 35.677 1.218 4.578 171051 33.874 2.804 2.467 126061 31.912 2.592 2.838 224455 31.748 1.284 2.828 128967 31.555 4.058 2.074 242543 30.993 1.372 1.620 641361 30.993 3.086 1.607 147332 31.042 4.329 1.641 853913 31.546 4.571 2.038 226012 45.315 1.209 4.254 788962 45.315 1.209 4.254 788962 31.647 7.425 2.853 128211 45.599 1.109 4.219 1152692 45.538 4.222 1.101 878908 32.430 8.045 4.276 139735 54.901 4.319 1.634 0 54.831 1.374 1.618 1029731 43.296 1.357 3.105 426359 43.333 1.614 3.114 400827 54.339 3.184 1.822 184248 35.080 8.240 3.952 84345 32.883 7.364 3.205 72444 35.038 0.946 4.264 88550 45.436 2.789 1.121 122188 45.302 6.974 0.621 98501 45.902 0.505 0.855 149427 45.495 7.739 1.006 104982 45.548 7.974 1.010 95089 30.993 4.315 1.769 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63130 42.327 1.154 0.689 127392 42.445 3.669 0.692 328398 42.444 1.633 0.690 577926 42.496 1.318 0.694 196017 42.482 8.425 0.690 119191 42.439 1.970 0.690 541594 42.419 1.796 0.686 296346 39.738 8.064 3.611 112511 39.762 3.605 3.605 3399610 39.798 2.346 3.598 196198 39.890 3.875 3.616 710541 39.905 1.166 3.598 98800 39.748 1.640 3.609 282650 39.718 1.802 3.604 198530 50.521 3.787 2.473 172044 50.513 8.070 2.489 114913 50.477 3.612 2.340 233327 50.462 2.339 2.481 1001873 50.458 2.478 2.335 1093836 50.436 2.478 2.481 1233537 36.139 7.144 4.256 190339 36.152 3.752 4.260 851656 39.713 6.766 3.756 103983 39.674 2.619 3.753 182992 39.627 7.148 3.749 470253 39.643 4.258 3.749 579737 39.645 7.654 3.749 145363 37.703 1.537 3.854 367754 37.714 0.656 3.856 392568 37.733 1.213 3.859 178612 37.733 1.430 3.856 285711 37.719 0.824 3.856 476419 37.813 2.068 3.857 108044 37.678 7.657 3.853 224168 37.689 7.646 1.531 312079 37.694 3.852 1.531 254943 37.726 0.660 1.532 300232 37.691 1.213 1.537 205951 37.704 0.849 1.532 350789 35.719 4.084 0.663 98614 35.675 3.385 0.657 286721 35.722 1.136 0.658 384756 35.640 7.659 0.659 62887 35.654 3.858 0.657 415703 35.671 0.659 0.659 31005062 35.687 1.224 0.658 399154 35.677 1.441 0.660 392849 35.667 0.799 0.658 1034945 35.723 2.080 0.658 374270 52.573 3.846 1.230 116886 52.604 3.848 1.433 169888 52.503 0.666 1.217 281383 52.485 0.649 1.431 207636 52.527 1.432 1.218 1633178 52.525 3.393 1.223 84381 52.549 3.388 1.432 88003 52.551 7.656 1.228 125072 52.564 7.687 1.473 82376 52.526 1.217 1.431 1626716 52.552 0.842 1.220 273261 52.507 0.835 1.432 208536 52.602 2.029 1.437 79904 42.304 4.040 0.830 103991 42.344 1.529 0.836 735233 42.329 2.064 0.836 392324 42.336 3.854 0.832 490308 42.352 0.684 0.832 1800757 42.383 1.215 0.833 494832 42.327 2.343 0.835 277428 42.346 1.727 0.832 381644 33.280 8.199 3.847 182515 33.351 7.542 3.856 84303 33.377 2.351 3.854 148367 33.352 1.753 3.859 197241 33.336 0.661 3.856 429544 33.331 1.170 3.856 854233 38.871 0.819 1.168 286736 38.888 8.201 1.165 558534 38.874 3.852 1.168 929301 38.872 1.166 1.168 24959016 38.865 3.408 1.168 786084 38.869 3.668 1.170 714129 38.920 1.654 1.169 240629 38.873 0.669 1.168 748203 41.561 1.771 4.471 341076 41.558 2.336 4.470 889306 41.618 3.414 4.468 138256 41.513 1.976 4.469 332459 41.576 7.686 4.481 101628 41.547 8.423 4.472 117541 41.622 7.391 4.467 39043 54.901 4.471 2.338 0 30.993 4.468 2.337 395610 54.901 1.779 2.339 0 30.993 1.778 2.339 1879958 30.993 2.338 1.781 1938214 30.993 3.393 1.783 178947 54.901 3.400 2.336 0 30.993 3.417 2.334 163237 54.901 1.973 2.341 0 30.993 1.971 2.341 653763 50.622 8.198 3.367 117526 50.600 8.227 3.420 116702 50.700 1.156 3.377 382085 50.649 1.166 3.411 483432 50.640 1.817 3.363 125540 50.604 1.803 3.406 135396 50.647 3.400 3.413 5860321 50.700 1.962 3.377 369934 50.648 1.975 3.410 682656 50.657 7.680 3.372 120863 50.576 3.840 3.404 115256 52.039 1.798 1.979 1287338 52.072 3.398 1.975 694391 52.219 7.673 1.982 81771 34.025 7.671 4.152 236347 33.634 2.029 4.113 330861 34.031 1.492 4.153 406376 33.636 0.903 4.133 137394 33.980 1.946 4.157 1244742 33.992 1.623 4.156 338728 32.061 3.851 2.076 60207 31.926 7.658 2.083 224716 31.925 1.594 2.083 258715 53.462 1.503 1.633 814290 53.412 2.999 1.629 272191 42.091 1.490 3.005 214986 49.351 1.943 1.484 208257 49.299 1.947 1.587 225031 49.369 2.063 1.486 162543 49.413 2.070 1.586 174710 49.338 1.559 1.481 2473231 35.614 7.554 4.121 172287 35.600 0.772 4.124 780178 35.578 1.748 4.125 193597 35.587 0.876 4.117 446614 35.777 7.377 4.106 35931 37.274 3.848 2.349 88163 37.281 7.548 2.355 302467 37.082 4.142 2.350 79357 37.276 1.204 2.352 398216 37.317 1.741 2.358 287081 37.271 0.879 2.353 548034 37.167 8.456 2.365 133060 37.328 7.367 2.345 124542 33.349 2.067 0.769 244483 33.336 4.109 0.763 692943 33.332 2.347 0.767 132226 33.339 0.761 0.763 30047264 33.334 1.200 0.762 532493 33.240 8.553 0.773 85691 33.343 1.725 0.763 1092862 51.016 7.533 1.220 112987 50.922 7.555 1.741 184889 50.961 2.348 1.213 310828 51.008 2.348 1.744 318077 50.972 0.785 1.208 472799 50.963 1.736 1.209 1584592 50.983 1.208 1.741 1604960 50.982 4.125 1.223 89367 50.983 0.815 1.741 453157 41.519 8.448 0.887 138005 41.631 2.349 0.882 780301 41.569 7.352 0.882 181411 41.647 6.473 0.883 292688 41.630 1.726 0.882 640126 41.567 4.119 0.883 427294 44.826 8.447 4.541 271966 44.797 8.427 3.781 461439 44.784 4.537 3.783 1039574 44.790 3.782 4.542 1782060 44.767 7.377 3.783 123653 53.348 7.379 5.210 135481 53.355 5.209 5.210 3163652 53.360 1.821 5.213 370180 53.385 2.837 5.214 399258 53.363 8.566 5.212 315596 31.726 7.391 1.828 98667 31.680 5.210 1.823 272873 31.731 5.211 2.840 248617 31.724 1.816 2.837 1166764 31.740 2.839 1.822 1063488 31.774 8.562 2.847 187639 31.809 3.794 2.828 135160 31.777 0.541 2.848 159491 35.881 1.414 4.562 501240 35.868 3.640 4.560 594814 35.875 3.988 4.557 479173 36.023 1.842 4.575 206151 46.273 8.561 1.414 430392 46.361 4.556 1.420 201266 46.194 3.982 1.416 119007 41.226 1.169 3.682 516918 41.263 1.629 3.681 609018 41.229 1.758 3.679 310654 41.276 7.047 3.694 91414 41.229 0.833 3.679 107275 41.227 0.681 3.683 533140 32.411 1.641 1.759 1158236 32.396 1.756 1.643 1360581 32.395 2.192 1.635 82613 32.417 2.196 1.753 151158 32.386 3.638 1.648 317174 32.401 0.676 1.642 168997 32.414 0.685 1.761 119257 50.003 1.169 3.644 134559 49.950 1.167 3.969 96123 49.991 4.545 3.636 229912 50.006 4.561 3.985 174025 49.961 3.634 3.983 1342441 49.964 3.981 3.637 1335552 50.005 1.809 3.635 232961 49.957 1.810 3.981 193419 50.005 2.196 3.631 153893 49.913 2.206 3.990 209979 52.014 3.629 1.822 275527 52.005 3.623 2.202 175282 51.976 1.820 2.202 1319771 51.989 2.201 1.817 914895 37.343 8.908 3.990 210697 37.276 1.926 3.982 335860 37.232 2.121 3.983 210909 37.304 2.291 3.985 405232 37.253 2.579 3.982 108391 37.298 8.428 3.982 80237 52.291 8.909 2.113 127561 52.132 8.911 2.132 105071 52.315 3.983 1.926 189683 52.235 3.986 2.120 183409 52.226 2.247 1.922 360427 52.283 2.576 1.917 334600 52.239 7.655 2.133 110876 37.347 1.912 2.279 272444 37.428 1.925 2.587 328789 37.378 2.116 2.278 450727 37.431 2.123 2.585 398083 37.375 2.271 2.581 1629085 37.417 2.579 2.278 1776734 42.285 7.686 3.562 192657 42.298 0.534 3.560 456395 42.285 7.403 3.562 50691 42.315 2.484 3.557 171605 42.302 1.134 3.561 405850 44.020 2.837 3.798 148061 44.006 7.679 3.810 336620 44.021 3.557 3.801 231362 43.945 0.532 3.807 437429 43.939 7.052 3.810 204147 45.516 2.839 0.551 187816 45.433 3.564 0.542 239985 45.437 3.798 0.543 354081 45.477 10.097 0.550 174372 45.425 7.073 0.546 196968 32.704 0.522 3.173 114407 32.758 7.056 3.181 101042 32.724 0.839 3.169 333358 32.753 0.986 3.172 628355 32.761 3.556 3.160 114816 32.803 8.835 3.186 57378 40.394 3.666 0.828 77713 40.468 3.649 1.638 129036 40.452 3.810 0.826 64997 40.512 7.051 0.835 199806 40.412 7.058 1.624 208442 40.370 3.175 0.835 190278 40.521 3.179 1.635 120881 40.463 0.838 0.837 1288835 40.460 0.834 1.632 841764 40.453 1.631 0.836 928751 40.495 0.678 0.834 315753 40.457 0.678 1.629 443253 40.485 1.302 0.836 258317 40.457 1.335 1.644 161638 40.440 8.439 0.829 71825 40.448 8.432 1.624 67744 48.985 1.715 0.992 663150 48.928 3.348 0.992 139554 48.986 1.325 0.992 529844 48.939 3.535 0.989 210315 48.984 7.311 0.993 404274 49.119 6.452 0.993 92849 49.001 3.172 0.992 534348 48.977 0.665 0.992 1028797 50.605 8.218 0.683 81835 50.546 3.855 0.660 198350 50.569 1.164 0.664 285597 50.574 0.941 0.661 788731 50.515 3.165 0.665 244630 50.544 0.864 0.661 751234 50.469 1.629 0.663 198449 50.917 1.652 1.340 645804 50.917 0.985 1.340 166840 50.917 0.670 1.338 410197 36.290 0.941 3.872 483689 36.318 8.427 3.875 133871 36.261 1.975 3.877 284838 36.293 1.713 3.874 274910 36.263 8.808 3.872 61578 36.247 2.293 3.874 503716 36.263 1.076 3.881 179037 36.263 8.741 3.870 87595 54.456 0.942 1.968 136905 54.431 0.969 2.340 119560 54.469 3.975 2.343 72954 54.469 3.890 1.976 115068 54.498 3.863 2.344 90565 54.498 1.970 2.346 534181 54.446 2.335 1.970 638086 54.398 2.079 2.355 511607 44.146 1.981 3.134 78605 44.104 1.965 3.244 115878 44.222 2.308 3.117 116104 44.208 2.338 3.233 98637 44.110 1.698 3.114 196064 44.090 1.707 3.190 124187 44.145 7.436 3.112 75057 50.401 0.901 1.654 484441 50.171 3.882 1.647 114251 50.181 3.878 1.729 124451 50.289 2.332 1.653 110433 50.137 2.340 1.741 141451 50.351 3.145 1.703 124774 50.298 3.210 1.640 244627 50.231 3.214 1.732 287853 43.163 7.411 3.636 290541 43.167 2.490 3.636 203612 43.158 8.724 3.636 51777 43.158 1.950 3.632 119085 43.140 2.064 3.627 247252 43.158 1.823 3.634 82503 43.158 1.109 3.635 1146404 30.993 3.597 2.484 139767 54.806 7.417 2.487 293469 30.993 7.414 2.482 200590 54.825 3.611 2.482 230810 54.810 7.860 2.492 156455 30.993 7.857 2.490 100062 54.811 1.106 2.488 935737 45.314 3.626 1.095 527513 45.298 2.481 1.089 935614 45.347 6.953 1.085 230443 45.434 8.512 1.105 106383 46.812 7.421 1.127 522370 46.843 3.617 1.127 800607 46.814 2.484 1.130 886855 52.718 3.087 3.558 1034589 52.711 3.554 3.090 1096694 52.624 7.299 3.082 120063 52.583 7.284 3.536 127472 52.690 8.811 3.553 118733 52.734 1.061 3.089 337299 52.721 1.062 3.554 286795 42.875 0.614 3.687 409076 42.936 8.812 3.685 178774 42.867 2.289 3.688 232286 42.867 0.966 3.687 588044 42.863 7.990 3.690 89459 42.928 3.214 3.682 174774 42.867 3.518 3.683 383116 42.895 1.072 3.686 1094564 31.976 3.851 2.282 168629 32.014 8.811 2.286 396243 32.010 1.062 2.282 503021 32.031 0.966 2.283 605816 45.433 0.632 0.968 385549 45.530 8.009 0.969 107907 45.516 7.230 0.965 180583 45.437 3.862 0.978 118792 45.561 8.820 0.972 153850 45.545 3.682 0.962 392913 45.498 2.279 0.964 840522 45.447 2.584 0.967 88323 47.675 1.295 1.080 277798 47.670 8.815 1.083 549666 47.676 2.281 1.083 758089 47.747 1.710 1.072 207061 47.742 3.880 1.082 169741 47.711 3.087 1.071 480709 47.783 7.315 1.070 128498 47.692 3.681 1.077 759900 34.754 0.970 4.250 69533 34.865 8.737 4.254 250867 34.916 1.953 4.252 454373 34.932 3.218 4.251 241212 34.876 8.476 4.266 61978 34.904 2.290 4.260 302268 34.926 1.807 4.255 400495 34.916 2.064 4.256 305992 53.757 8.724 1.960 204136 53.932 3.234 2.063 135623 53.699 3.655 2.055 87009 51.533 8.733 1.785 137883 51.455 8.733 1.836 130115 51.488 4.249 1.797 140224 51.501 4.254 1.817 136312 51.491 3.215 1.783 361646 51.527 3.214 1.838 338887 34.665 8.550 4.043 331272 34.603 2.197 4.043 312711 34.632 2.364 4.046 467318 34.698 2.650 4.044 137969 34.632 1.817 4.045 126042 34.627 1.960 4.046 350039 34.655 8.287 4.029 81180 34.639 8.002 4.045 162323 52.174 1.101 2.195 117098 52.187 8.553 2.199 247525 52.209 8.548 2.371 323710 52.173 4.044 2.369 161664 52.142 2.197 2.367 1879112 52.142 2.364 2.367 3135081 52.188 2.638 2.362 216023 52.109 8.012 2.200 151529 52.062 4.022 2.198 379835 34.006 8.560 2.476 106867 33.967 8.545 2.640 151314 33.906 2.206 2.647 254509 33.983 7.740 2.475 161871 33.921 7.739 2.649 193455 33.924 2.469 2.645 3047977 33.926 2.639 2.472 2513430 33.926 2.645 2.647 7452638 35.674 8.009 4.410 304231 35.639 3.236 4.415 448698 35.721 3.517 4.415 235660 35.654 8.476 4.410 69125 35.652 8.337 4.423 67012 35.648 2.728 4.412 245652 54.529 0.614 3.225 167521 54.448 0.630 3.515 149661 54.495 1.068 3.244 101908 54.525 1.042 3.504 77916 54.390 3.698 3.216 87027 54.529 3.677 3.522 140031 54.508 8.007 3.232 227217 54.534 8.008 3.515 235361 54.481 4.428 3.235 160269 54.513 3.237 3.521 989183 54.527 3.518 3.237 1139548 54.475 8.462 3.516 133556 34.749 8.453 3.939 278811 34.711 2.041 3.937 444510 34.819 2.574 3.940 251447 34.741 8.005 3.935 191368 34.751 2.285 3.937 632331 53.770 8.446 2.289 152128 53.839 3.940 2.045 242494 53.881 3.935 2.304 212442 53.827 2.040 2.295 1672811 53.768 2.567 2.044 248877 53.786 2.575 2.304 352390 54.114 4.140 2.034 206311 53.814 2.289 2.044 3093445 53.819 8.450 2.042 152701 36.713 0.974 2.579 122681 36.730 8.450 2.586 249974 36.712 2.044 2.585 340123 36.671 2.578 2.273 2127373 36.704 2.275 2.581 2403022 36.625 8.440 2.266 122317 33.904 7.996 4.162 273394 33.900 8.292 4.163 168894 54.157 8.003 1.938 281296 54.139 4.163 1.973 344320 54.301 8.319 1.937 144241 43.350 1.656 3.209 2607083 51.042 4.165 1.652 186377 51.065 4.157 1.793 163452 51.083 3.217 1.795 352872 50.954 8.330 1.791 104218 50.996 8.013 1.676 187919 31.576 8.298 4.573 279826 31.713 2.735 4.567 644046 31.711 7.916 4.556 150124 40.929 4.407 2.731 163131 40.843 8.293 2.734 453818 40.958 4.575 2.739 352420 40.796 7.882 2.738 159854 38.113 7.899 4.324 150968 38.175 1.054 4.324 615273 38.126 8.093 4.323 130073 45.630 3.963 4.231 383210 45.764 1.064 4.243 622557 45.267 7.903 1.059 184804 45.247 4.322 1.056 396621 45.247 4.245 1.056 639830 45.314 4.225 1.091 255230 45.615 8.090 4.016 633734 45.565 8.277 4.015 155529 45.229 8.269 3.987 412163 45.229 8.351 3.957 518145 54.177 8.408 4.648 273370 54.224 2.686 4.647 363217 41.300 4.647 2.706 81219 41.300 8.394 2.706 83256 54.229 2.721 4.603 668963 54.188 8.461 4.595 173104 41.079 4.597 2.724 212280 45.712 8.498 3.944 421197 45.283 8.029 3.954 252909 31.189 1.602 4.455 424414 31.199 0.851 4.459 363754 31.199 1.665 4.455 292215 42.451 4.428 1.681 203481 42.356 0.890 1.688 285823 49.433 1.631 0.914 415776 47.303 4.461 0.842 226429 37.599 1.260 4.439 458582 37.631 8.379 4.445 201620 46.183 1.264 4.447 340922 46.187 8.345 4.452 166591 45.607 4.440 1.266 488931 39.843 1.221 4.123 267708 39.817 8.334 4.114 163071 33.710 8.097 4.114 141198 33.654 2.279 4.111 233962 33.506 8.302 4.136 159376 53.960 4.114 2.083 169491 54.029 2.241 1.947 1967833 36.544 4.119 2.294 219255 36.596 8.094 2.262 137682 33.665 8.284 4.124 239890 33.532 1.645 4.143 266016 33.542 1.848 4.138 409485 33.506 8.201 4.136 98869 54.281 8.286 1.873 186399 54.342 4.124 1.840 301777 51.406 4.171 1.624 120649 51.406 3.200 1.624 483578 51.406 3.185 1.691 265051 51.447 4.163 1.697 104993 32.883 8.235 4.192 171305 32.765 2.073 4.205 404820 52.779 8.212 2.088 135263 32.741 8.005 4.253 330875 54.556 4.251 1.802 180095 31.255 8.046 4.286 330777 31.112 1.592 4.314 434856 31.281 0.864 4.294 448255 42.240 4.292 1.684 244381 42.314 0.862 1.548 165123 42.218 4.298 1.572 340672 42.235 0.898 1.571 333456 42.320 8.018 1.686 179650 47.171 4.292 0.863 295269 32.103 8.045 4.295 150583 32.178 8.380 4.295 552252 54.524 8.354 4.564 93081 54.530 2.039 4.556 159219 54.562 2.291 4.555 130475 54.427 3.717 4.554 464891 54.429 3.777 4.551 468771 53.485 4.558 1.892 105550 53.554 4.555 2.039 144577 53.543 2.281 1.898 290268 39.242 2.302 4.403 320855 39.265 1.972 4.405 226309 31.983 1.937 2.297 2481505 50.579 4.553 3.687 322448 50.503 4.548 3.784 322771 50.650 2.291 3.690 84000 50.478 2.305 3.788 101210 50.530 2.026 3.687 441474 50.558 2.023 3.787 477445 51.293 2.279 2.003 608429 51.346 3.676 2.007 319189 51.346 3.785 2.008 260135 51.286 2.009 2.010 40909216 32.692 2.012 4.231 453022 32.720 2.253 4.235 223661 32.681 8.361 4.229 283881 36.206 4.199 2.278 182033 32.660 1.873 4.259 436338 54.557 4.255 1.879 308733 32.712 8.507 4.234 263918 54.888 4.274 1.607 178256 32.655 8.151 4.243 142806 54.114 8.092 2.032 139907 42.195 4.329 1.645 244274 42.216 0.905 1.634 170940 34.140 4.475 4.475 18281800 39.884 3.872 3.873 57064984 51.155 1.169 1.454 1779831 51.194 1.454 1.178 1528562 51.067 0.843 1.204 507307 41.453 1.861 0.888 339001 41.617 1.143 0.881 841263 32.507 1.578 4.193 147038 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 HC 1 4522 . . . 11017 2 2 H 1 H 2 8692 . . . 11017 2 3 H 1 'HC aliph' 1 12001 . . . 11017 2 stop_ save_ save_c13_noesy_arom_spectra_peak_list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode c13_noesy_arom_spectra_peak_list _Spectral_peak_list.Entry_ID 11017 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $CN_sample _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 arom' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 124.265 1.714 6.766 134871 124.277 2.228 6.759 89755 129.660 7.218 7.217 2865148 129.624 7.428 7.217 842388 132.483 2.770 7.476 102657 132.350 2.924 7.473 147875 132.370 1.106 7.470 138741 131.654 7.222 7.436 503674 131.743 7.439 7.435 3088656 134.218 1.914 7.187 106263 134.243 7.673 7.192 127763 134.150 2.985 7.192 246659 134.247 7.185 7.189 7676415 134.219 6.739 7.190 834769 134.305 1.563 7.185 114760 134.227 1.081 7.188 123673 117.881 4.094 6.743 92157 117.770 1.893 6.737 89080 117.764 7.185 6.739 862519 117.717 1.088 6.734 88312 117.869 3.741 6.744 159912 127.057 3.069 7.099 171994 127.090 7.098 7.102 3918229 127.113 10.039 7.097 240192 120.762 7.402 7.403 1220401 124.198 6.763 6.768 1955048 124.198 7.315 6.767 149105 114.883 10.037 7.310 99658 114.896 6.760 7.318 238308 114.817 7.315 7.317 2898154 121.252 6.659 6.657 767341 124.266 1.070 6.940 221977 124.297 7.832 6.931 81888 124.265 6.936 6.938 3766800 124.260 10.085 6.938 361944 119.960 1.692 7.300 70441 119.974 0.982 7.298 185871 120.071 3.120 7.301 79985 119.985 7.293 7.295 1251111 123.428 7.394 5.881 65568 123.327 0.881 5.884 103706 123.416 5.874 5.878 2573268 123.367 7.077 5.874 235777 123.455 6.453 5.876 268787 114.653 7.467 7.079 149035 114.895 2.875 7.089 80018 114.843 0.501 7.087 103783 114.821 10.080 7.086 120420 114.695 5.872 7.078 330631 114.689 7.080 7.082 3099828 120.745 1.692 6.458 132017 120.737 5.875 6.455 115232 120.806 6.455 6.457 1510677 120.781 0.844 6.450 94413 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'HC arom' 1 5652 . . . 11017 3 2 H 1 H 2 8692 . . . 11017 3 3 H 1 'HC arom' 1 12001 . . . 11017 3 stop_ save_