data_18008 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18008 _Entry.Title ; TBA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-18 _Entry.Accession_date 2011-10-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Konstantinos Tripsianes . . . 18008 2 T. Madl . . . 18008 3 M. Machyna . . . 18008 4 D. Fessas . . . 18008 5 C. Englbrecht . . . 18008 6 U. Neugebauer . . . 18008 7 M. Sattler . . . 18008 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . TripsianesGroup . 18008 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'RNA BINDING PROTEIN' . 18008 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18008 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 200 18008 '15N chemical shifts' 67 18008 '1H chemical shifts' 435 18008 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 . . 2012-05-01 2011-10-18 update BMRB 'update entry citation and condition' 18008 1 . . 2011-11-02 2011-10-18 original author 'original release' 18008 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18005 'Structural basis for dimethyl-arginine recognition by the Tudor domains of human SMN and SPF30 proteins' 18008 BMRB 18006 'Structural basis for dimethyl-arginine recognition by the Tudor domains of human SMN and SPF30 proteins' 18008 BMRB 18007 'Structural basis for dimethyl-arginine recognition by the Tudor domains of human SMN and SPF30 proteins' 18008 PDB 4A4H 'BMRB Entry Tracking System' 18008 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18008 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22101937 _Citation.Full_citation . _Citation.Title 'Structural basis for dimethylarginine recognition by the Tudor domains of human SMN and SPF30 proteins' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 12 _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 1414 _Citation.Page_last 1420 _Citation.Year 2011 _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 Konstantinos Tripsianes . . . 18008 1 2 T. Madl . . . 18008 1 3 M. Machyna . . . 18008 1 4 D. Fessas . . . 18008 1 5 C. Englbrecht . . . 18008 1 6 U. Fischer . . . 18008 1 7 K. Neugebauer . . . 18008 1 8 M. Sattler . . . 18008 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18008 _Assembly.ID 1 _Assembly.Name 'Molecular system' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 7124.7237 _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 protein 1 $A A . yes native no no . . . 18008 1 2 DA2 2 $DA2 B . yes native no no . . . 18008 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A _Entity.Sf_category entity _Entity.Sf_framecode A _Entity.Entry_ID 18008 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name A _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 ; ASTQPTHSWKVGDKCMAVWS EDGQCYEAEIEEIDEENGTA AITFAGYGNAEVTPLLNLKP VEEG ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'TUDOR DOMAIN, RESIDUES 65-128' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6921.46 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 UNP SPF30_HUMAN . O75940 . . . . . . . . . . . . . . 18008 1 2 no BMRB 18006 . A . . . . . 100.00 64 100.00 100.00 3.67e-38 . . . . 18008 1 3 no PDB 4A4F . "Solution Structure Of Spf30 Tudor Domain In Complex With Symmetrically Dimethylated Arginine" . . . . . 98.44 64 100.00 100.00 1.54e-37 . . . . 18008 1 4 no PDB 4A4H . "Solution Structure Of Spf30 Tudor Domain In Complex With Asymmetrically Dimethylated Arginine" . . . . . 98.44 64 100.00 100.00 1.54e-37 . . . . 18008 1 5 no DBJ BAC37414 . "unnamed protein product [Mus musculus]" . . . . . 100.00 238 98.44 98.44 2.01e-37 . . . . 18008 1 6 no DBJ BAC41064 . "unnamed protein product [Mus musculus]" . . . . . 100.00 238 98.44 98.44 2.01e-37 . . . . 18008 1 7 no DBJ BAG36724 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 238 100.00 100.00 1.09e-38 . . . . 18008 1 8 no EMBL CAH93075 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 238 98.44 100.00 1.75e-38 . . . . 18008 1 9 no GB AAC64086 . "30kDa splicing factor [Homo sapiens]" . . . . . 100.00 238 100.00 100.00 1.08e-38 . . . . 18008 1 10 no GB AAC84148 . "splicing factor [Homo sapiens]" . . . . . 100.00 238 100.00 100.00 1.08e-38 . . . . 18008 1 11 no GB AAH11234 . "Survival motor neuron domain containing 1 [Homo sapiens]" . . . . . 100.00 238 100.00 100.00 1.08e-38 . . . . 18008 1 12 no GB AAH58779 . "Survival motor neuron domain containing 1 [Mus musculus]" . . . . . 100.00 238 98.44 98.44 2.01e-37 . . . . 18008 1 13 no GB AAH97986 . "Survival motor neuron domain containing 1 [Rattus norvegicus]" . . . . . 100.00 238 98.44 98.44 1.95e-37 . . . . 18008 1 14 no REF NP_001020571 . "survival of motor neuron-related-splicing factor 30 [Rattus norvegicus]" . . . . . 100.00 238 98.44 98.44 1.95e-37 . . . . 18008 1 15 no REF NP_001030311 . "survival of motor neuron-related-splicing factor 30 [Rattus norvegicus]" . . . . . 100.00 238 98.44 98.44 1.95e-37 . . . . 18008 1 16 no REF NP_001030414 . "survival of motor neuron-related-splicing factor 30 [Bos taurus]" . . . . . 100.00 238 98.44 100.00 2.12e-38 . . . . 18008 1 17 no REF NP_001126821 . "survival of motor neuron-related-splicing factor 30 [Pongo abelii]" . . . . . 100.00 238 98.44 100.00 1.75e-38 . . . . 18008 1 18 no REF NP_001159781 . "survival of motor neuron-related-splicing factor 30 [Sus scrofa]" . . . . . 100.00 238 98.44 100.00 1.23e-38 . . . . 18008 1 19 no SP O75940 . "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=30 kDa splicing factor SMNrp; AltName: Full=SM" . . . . . 100.00 238 100.00 100.00 1.08e-38 . . . . 18008 1 20 no SP Q3T045 . "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=Survival motor neuron domain-containing protei" . . . . . 100.00 238 98.44 100.00 2.12e-38 . . . . 18008 1 21 no SP Q4QQU6 . "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=Survival motor neuron domain-containing protei" . . . . . 100.00 238 98.44 98.44 1.95e-37 . . . . 18008 1 22 no SP Q5R591 . "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=Survival motor neuron domain-containing protei" . . . . . 100.00 238 98.44 100.00 1.75e-38 . . . . 18008 1 23 no SP Q8BGT7 . "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=30 kDa splicing factor SMNrp; AltName: Full=SM" . . . . . 100.00 238 98.44 98.44 2.01e-37 . . . . 18008 1 24 no TPG DAA14726 . "TPA: survival of motor neuron-related-splicing factor 30 [Bos taurus]" . . . . . 100.00 238 98.44 100.00 1.84e-38 . . . . 18008 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 65 ALA . 18008 1 2 66 SER . 18008 1 3 67 THR . 18008 1 4 68 GLN . 18008 1 5 69 PRO . 18008 1 6 70 THR . 18008 1 7 71 HIS . 18008 1 8 72 SER . 18008 1 9 73 TRP . 18008 1 10 74 LYS . 18008 1 11 75 VAL . 18008 1 12 76 GLY . 18008 1 13 77 ASP . 18008 1 14 78 LYS . 18008 1 15 79 CYS . 18008 1 16 80 MET . 18008 1 17 81 ALA . 18008 1 18 82 VAL . 18008 1 19 83 TRP . 18008 1 20 84 SER . 18008 1 21 85 GLU . 18008 1 22 86 ASP . 18008 1 23 87 GLY . 18008 1 24 88 GLN . 18008 1 25 89 CYS . 18008 1 26 90 TYR . 18008 1 27 91 GLU . 18008 1 28 92 ALA . 18008 1 29 93 GLU . 18008 1 30 94 ILE . 18008 1 31 95 GLU . 18008 1 32 96 GLU . 18008 1 33 97 ILE . 18008 1 34 98 ASP . 18008 1 35 99 GLU . 18008 1 36 100 GLU . 18008 1 37 101 ASN . 18008 1 38 102 GLY . 18008 1 39 103 THR . 18008 1 40 104 ALA . 18008 1 41 105 ALA . 18008 1 42 106 ILE . 18008 1 43 107 THR . 18008 1 44 108 PHE . 18008 1 45 109 ALA . 18008 1 46 110 GLY . 18008 1 47 111 TYR . 18008 1 48 112 GLY . 18008 1 49 113 ASN . 18008 1 50 114 ALA . 18008 1 51 115 GLU . 18008 1 52 116 VAL . 18008 1 53 117 THR . 18008 1 54 118 PRO . 18008 1 55 119 LEU . 18008 1 56 120 LEU . 18008 1 57 121 ASN . 18008 1 58 122 LEU . 18008 1 59 123 LYS . 18008 1 60 124 PRO . 18008 1 61 125 VAL . 18008 1 62 126 GLU . 18008 1 63 127 GLU . 18008 1 64 128 GLY . 18008 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 . ALA 1 1 18008 1 . SER 2 2 18008 1 . THR 3 3 18008 1 . GLN 4 4 18008 1 . PRO 5 5 18008 1 . THR 6 6 18008 1 . HIS 7 7 18008 1 . SER 8 8 18008 1 . TRP 9 9 18008 1 . LYS 10 10 18008 1 . VAL 11 11 18008 1 . GLY 12 12 18008 1 . ASP 13 13 18008 1 . LYS 14 14 18008 1 . CYS 15 15 18008 1 . MET 16 16 18008 1 . ALA 17 17 18008 1 . VAL 18 18 18008 1 . TRP 19 19 18008 1 . SER 20 20 18008 1 . GLU 21 21 18008 1 . ASP 22 22 18008 1 . GLY 23 23 18008 1 . GLN 24 24 18008 1 . CYS 25 25 18008 1 . TYR 26 26 18008 1 . GLU 27 27 18008 1 . ALA 28 28 18008 1 . GLU 29 29 18008 1 . ILE 30 30 18008 1 . GLU 31 31 18008 1 . GLU 32 32 18008 1 . ILE 33 33 18008 1 . ASP 34 34 18008 1 . GLU 35 35 18008 1 . GLU 36 36 18008 1 . ASN 37 37 18008 1 . GLY 38 38 18008 1 . THR 39 39 18008 1 . ALA 40 40 18008 1 . ALA 41 41 18008 1 . ILE 42 42 18008 1 . THR 43 43 18008 1 . PHE 44 44 18008 1 . ALA 45 45 18008 1 . GLY 46 46 18008 1 . TYR 47 47 18008 1 . GLY 48 48 18008 1 . ASN 49 49 18008 1 . ALA 50 50 18008 1 . GLU 51 51 18008 1 . VAL 52 52 18008 1 . THR 53 53 18008 1 . PRO 54 54 18008 1 . LEU 55 55 18008 1 . LEU 56 56 18008 1 . ASN 57 57 18008 1 . LEU 58 58 18008 1 . LYS 59 59 18008 1 . PRO 60 60 18008 1 . VAL 61 61 18008 1 . GLU 62 62 18008 1 . GLU 63 63 18008 1 . GLY 64 64 18008 1 stop_ save_ save_DA2 _Entity.Sf_category entity _Entity.Sf_framecode DA2 _Entity.Entry_ID 18008 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DA2 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID DA2 _Entity.Nonpolymer_comp_label $chem_comp_DA2 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DA2 . 18008 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18008 _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 $A . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18008 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 18008 _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 $A . 'recombinant technology' 'ESCHERICHIA COLI' 'ESCHERICHIA COLI' . 562 ESCHERICHIA COLI . . . . . . . . . . . . . . . . na . . . . . . 18008 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DA2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DA2 _Chem_comp.Entry_ID 18008 _Chem_comp.ID DA2 _Chem_comp.Provenance . _Chem_comp.Name NG,NG-DIMETHYL-L-ARGININE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DA2 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-27 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code DA2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms ADMA _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H18 N4 O2' _Chem_comp.Formula_weight 202.254 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 7NSE _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 21 14:32:34 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CN(C)C(=N)NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 18008 DA2 CN(C)C(=N)NCCC[CH](N)C(O)=O SMILES CACTVS 3.341 18008 DA2 [H]N=C(NCCCC(C(=O)O)N)N(C)C SMILES 'OpenEye OEToolkits' 1.5.0 18008 DA2 [H]/N=C(/NCCC[C@@H](C(=O)O)N)\N(C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18008 DA2 InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 InChI InChI 1.03 18008 DA2 O=C(O)C(N)CCCNC(=[N@H])N(C)C SMILES ACDLabs 10.04 18008 DA2 YDGMGEXADBMOMJ-LURJTMIESA-N InChIKey InChI 1.03 18008 DA2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18008 DA2 N~5~-(N,N-dimethylcarbamimidoyl)-L-ornithine 'SYSTEMATIC NAME' ACDLabs 10.04 18008 DA2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . 8.598 . 10.722 . 30.463 . 5.582 -0.428 0.132 1 . 18008 DA2 C2 . C2 . . C . . N 0 . . . . no no . . . . 6.373 . 10.928 . 29.252 . 4.273 1.619 -0.600 2 . 18008 DA2 N . N . . N . . N 0 . . . . no no . . . . 7.914 . 15.793 . 35.383 . -3.021 1.700 0.662 3 . 18008 DA2 CA . CA . . C . . S 0 . . . . no no . . . . 8.433 . 16.305 . 34.086 . -3.008 0.562 -0.267 4 . 18008 DA2 CB . CB . . C . . N 0 . . . . no no . . . . 8.365 . 15.206 . 33.027 . -1.828 -0.353 0.063 5 . 18008 DA2 CG . CG . . C . . N 0 . . . . no no . . . . 9.119 . 13.946 . 33.407 . -0.517 0.393 -0.193 6 . 18008 DA2 CD . CD . . C . . N 0 . . . . no no . . . . 8.763 . 12.800 . 32.479 . 0.664 -0.522 0.137 7 . 18008 DA2 NE . NE . . N . . N 0 . . . . no no . . . . 7.312 . 12.624 . 32.370 . 1.919 0.193 -0.108 8 . 18008 DA2 CZ . CZ . . C . . N 0 . . . . no no . . . . 6.643 . 11.929 . 31.442 . 3.122 -0.432 0.120 9 . 18008 DA2 NH2 . NH2 . . N . . N 0 . . . . no no . . . . 5.317 . 11.924 . 31.524 . 3.146 -1.661 0.555 10 . 18008 DA2 NH1 . NH1 . . N . . N 0 . . . . no no . . . . 7.214 . 11.262 . 30.420 . 4.300 0.239 -0.111 11 . 18008 DA2 C . C . . C . . N 0 . . . . no no . . . . 7.634 . 17.515 . 33.613 . -4.295 -0.211 -0.132 12 . 18008 DA2 OA1 . OA1 . . O . . N 0 . . . . no no . . . . 6.500 . 17.703 . 34.106 . -4.968 -0.095 0.865 13 . 18008 DA2 OA2 . OA2 . . O . . N 0 . . . . no no . . . . 8.149 . 18.255 . 32.747 . -4.695 -1.027 -1.120 14 . 18008 DA2 HC11 . HC11 . . H . . N 0 . . . . no no . . . . 8.597 . 9.752 . 30.982 . 6.397 0.256 -0.105 15 . 18008 DA2 HC12 . HC12 . . H . . N 0 . . . . no no . . . . 9.249 . 11.426 . 31.002 . 5.646 -0.720 1.180 16 . 18008 DA2 HC13 . HC13 . . H . . N 0 . . . . no no . . . . 8.972 . 10.589 . 29.437 . 5.656 -1.314 -0.498 17 . 18008 DA2 HC21 . HC21 . . H . . N 0 . . . . no no . . . . 6.704 . 9.970 . 28.824 . 5.294 1.981 -0.722 18 . 18008 DA2 HC22 . HC22 . . H . . N 0 . . . . no no . . . . 6.467 . 11.720 . 28.494 . 3.758 1.655 -1.559 19 . 18008 DA2 HC23 . HC23 . . H . . N 0 . . . . no no . . . . 5.323 . 10.845 . 29.568 . 3.748 2.249 0.119 20 . 18008 DA2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 7.256 . 16.445 . 35.759 . -3.114 1.316 1.590 21 . 18008 DA2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 8.673 . 15.678 . 36.024 . -2.107 2.124 0.613 22 . 18008 DA2 HCA . HCA . . H . . N 0 . . . . no no . . . . 9.478 . 16.613 . 34.236 . -2.910 0.928 -1.289 23 . 18008 DA2 HCB1 . HCB1 . . H . . N 0 . . . . no no . . . . 8.837 . 15.604 . 32.117 . -1.869 -1.242 -0.566 24 . 18008 DA2 HCB2 . HCB2 . . H . . N 0 . . . . no no . . . . 7.308 . 14.940 . 32.878 . -1.879 -0.648 1.112 25 . 18008 DA2 HCG1 . HCG1 . . H . . N 0 . . . . no no . . . . 8.841 . 13.666 . 34.434 . -0.475 1.282 0.437 26 . 18008 DA2 HCG2 . HCG2 . . H . . N 0 . . . . no no . . . . 10.199 . 14.141 . 33.337 . -0.466 0.688 -1.241 27 . 18008 DA2 HCD1 . HCD1 . . H . . N 0 . . . . no no . . . . 9.193 . 11.875 . 32.892 . 0.623 -1.410 -0.492 28 . 18008 DA2 HCD2 . HCD2 . . H . . N 0 . . . . no no . . . . 9.169 . 13.015 . 31.480 . 0.613 -0.816 1.185 29 . 18008 DA2 HNE . HNE . . H . . N 0 . . . . no no . . . . 6.758 . 13.075 . 33.070 . 1.901 1.107 -0.432 30 . 18008 DA2 HNH2 . HNH2 . . H . . N 0 . . . . no no . . . . 4.930 . 11.376 . 30.783 . 2.315 -2.134 0.717 31 . 18008 DA2 HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 7.549 . 18.961 . 32.536 . -5.520 -1.523 -1.034 32 . 18008 DA2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 NH1 no N 1 . 18008 DA2 2 . SING C1 HC11 no N 2 . 18008 DA2 3 . SING C1 HC12 no N 3 . 18008 DA2 4 . SING C1 HC13 no N 4 . 18008 DA2 5 . SING C2 NH1 no N 5 . 18008 DA2 6 . SING C2 HC21 no N 6 . 18008 DA2 7 . SING C2 HC22 no N 7 . 18008 DA2 8 . SING C2 HC23 no N 8 . 18008 DA2 9 . SING N CA no N 9 . 18008 DA2 10 . SING N HN1 no N 10 . 18008 DA2 11 . SING N HN2 no N 11 . 18008 DA2 12 . SING CA CB no N 12 . 18008 DA2 13 . SING CA C no N 13 . 18008 DA2 14 . SING CA HCA no N 14 . 18008 DA2 15 . SING CB CG no N 15 . 18008 DA2 16 . SING CB HCB1 no N 16 . 18008 DA2 17 . SING CB HCB2 no N 17 . 18008 DA2 18 . SING CG CD no N 18 . 18008 DA2 19 . SING CG HCG1 no N 19 . 18008 DA2 20 . SING CG HCG2 no N 20 . 18008 DA2 21 . SING CD NE no N 21 . 18008 DA2 22 . SING CD HCD1 no N 22 . 18008 DA2 23 . SING CD HCD2 no N 23 . 18008 DA2 24 . SING NE CZ no N 24 . 18008 DA2 25 . SING NE HNE no N 25 . 18008 DA2 26 . DOUB CZ NH2 no Z 26 . 18008 DA2 27 . SING CZ NH1 no N 27 . 18008 DA2 28 . SING NH2 HNH2 no N 28 . 18008 DA2 29 . DOUB C OA1 no N 29 . 18008 DA2 30 . SING C OA2 no N 30 . 18008 DA2 31 . SING OA2 HOA2 no N 31 . 18008 DA2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_new_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_new_1 _Sample.Entry_ID 18008 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '4mM SPF30 18mM Da2' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% WATER/7% 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 SPF30 '[U-13C; U-15N]' . . 1 $A . . 4 . . mM . . . . 18008 1 2 DA2 'natural abundance' . . 2 $DA2 . . 18 . . mM . . . . 18008 1 3 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18008 1 4 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18008 1 5 phosphate 'natural abundance' . . . . . . 20 . . mM . . . . 18008 1 6 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 18008 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_new_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_new_1 _Sample_condition_list.Entry_ID 18008 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [0.0], temp [0.0], pressure [1.0], ionStrength [50.0]' 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' 50.000 . mM 18008 1 pH 6.5 . pH 18008 1 pressure 1.000 . atm 18008 1 temperature 298 . K 18008 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 18008 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID AutoDep . . 18008 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18008 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18008 _Software.ID 2 _Software.Name CNS _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18008 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18008 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18008 _Software.ID 3 _Software.Name CYANA _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18008 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18008 3 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 18008 _Software.ID 4 _Software.Name ANALYSIS _Software.Version 2.1 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 18008 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18008 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18008 _Software.ID 5 _Software.Name TALOS _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18008 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18008 5 stop_ save_ save_SIMULATED_ANNEALING _Method.Sf_category method _Method.Sf_framecode SIMULATED_ANNEALING _Method.Entry_ID 18008 _Method.ID 1 _Method.Derivation_type . _Method.Details 'SIMULATED ANNEALING' _Method.Computer_ID . _Method.Computer_label . 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 18008 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AVANCE _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 18008 _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 BRUKER AVANCE . 750 . . . 18008 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 18008 _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 '15N-EDITED 3D NOESY F1 15N/13C FILTERED' no . . . . . . . . . . 1 $sample_new_1 solution . . 1 $sample_conditions_new_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18008 1 2 '15N-EDITED 3D NOESY' no . . . . . . . . . . 1 $sample_new_1 solution . . 1 $sample_conditions_new_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18008 1 3 '13C-EDITED 3D NOESY (ALIPHATICSS) F1 15N/13C FILTERED' no . . . . . . . . . . 1 $sample_new_1 solution . . 1 $sample_conditions_new_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18008 1 4 '13C-EDITED 3D NOESY (ALIPHATICS)' no . . . . . . . . . . 1 $sample_new_1 solution . . 1 $sample_conditions_new_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18008 1 5 '13C-EDITED 3D NOESY (AROMATICS) F1 15N/13C FILTERED' no . . . . . . . . . . 1 $sample_new_1 solution . . 1 $sample_conditions_new_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18008 1 6 '13C-EDITED 3D NOESY (AROMATICS)' no . . . . . . . . . . 1 $sample_new_1 solution . . 1 $sample_conditions_new_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18008 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18008 _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 na indirect 0.251449530 . . . . . . . . . 18008 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18008 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18008 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18008 _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_new_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Origin xeasy file /home/kostas/structures/PDBeSPFaDMA/SPF30aDMA.prot' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '15N-EDITED 3D NOESY F1 15N/13C FILTERED' . . . 18008 1 2 '15N-EDITED 3D NOESY' . . . 18008 1 3 '13C-EDITED 3D NOESY (ALIPHATICSS) F1 15N/13C FILTERED' . . . 18008 1 4 '13C-EDITED 3D NOESY (ALIPHATICS)' . . . 18008 1 5 '13C-EDITED 3D NOESY (AROMATICS) F1 15N/13C FILTERED' . . . 18008 1 6 '13C-EDITED 3D NOESY (AROMATICS)' . . . 18008 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA CA C 13 52.561 0.099 . 1 . 1 . . 65 ALA CA . 18008 1 2 . 1 1 1 1 ALA HA H 1 4.312 0.020 . 1 . 2 . . 65 ALA HA . 18008 1 3 . 1 1 1 1 ALA HB1 H 1 1.383 0.020 . 1 . 3 . . 65 ALA HB1 . 18008 1 4 . 1 1 1 1 ALA HB2 H 1 1.383 0.020 . 1 . 3 . . 65 ALA HB2 . 18008 1 5 . 1 1 1 1 ALA HB3 H 1 1.383 0.020 . 1 . 3 . . 65 ALA HB3 . 18008 1 6 . 1 1 1 1 ALA CB C 13 19.247 0.200 . 1 . 4 . . 65 ALA CB . 18008 1 7 . 1 1 2 2 SER N N 15 115.183 0.057 . 1 . 5 . . 66 SER N . 18008 1 8 . 1 1 2 2 SER H H 1 8.330 0.002 . 1 . 6 . . 66 SER H . 18008 1 9 . 1 1 2 2 SER CA C 13 58.140 0.007 . 1 . 7 . . 66 SER CA . 18008 1 10 . 1 1 2 2 SER HA H 1 4.473 0.004 . 1 . 8 . . 66 SER HA . 18008 1 11 . 1 1 2 2 SER CB C 13 63.725 0.066 . 1 . 9 . . 66 SER CB . 18008 1 12 . 1 1 2 2 SER HB2 H 1 3.841 0.020 . 2 . 10 . . 66 SER HB2 . 18008 1 13 . 1 1 2 2 SER HB3 H 1 3.889 0.020 . 2 . 11 . . 66 SER HB3 . 18008 1 14 . 1 1 3 3 THR N N 15 115.609 0.025 . 1 . 12 . . 67 THR N . 18008 1 15 . 1 1 3 3 THR H H 1 8.153 0.032 . 1 . 13 . . 67 THR H . 18008 1 16 . 1 1 3 3 THR CA C 13 61.803 0.069 . 1 . 14 . . 67 THR CA . 18008 1 17 . 1 1 3 3 THR HA H 1 4.330 0.020 . 1 . 15 . . 67 THR HA . 18008 1 18 . 1 1 3 3 THR CB C 13 69.754 0.017 . 1 . 16 . . 67 THR CB . 18008 1 19 . 1 1 3 3 THR HB H 1 4.214 0.006 . 1 . 17 . . 67 THR HB . 18008 1 20 . 1 1 3 3 THR HG21 H 1 1.171 0.006 . 1 . 18 . . 67 THR HG21 . 18008 1 21 . 1 1 3 3 THR HG22 H 1 1.171 0.006 . 1 . 18 . . 67 THR HG22 . 18008 1 22 . 1 1 3 3 THR HG23 H 1 1.171 0.006 . 1 . 18 . . 67 THR HG23 . 18008 1 23 . 1 1 3 3 THR CG2 C 13 21.711 0.200 . 1 . 19 . . 67 THR CG2 . 18008 1 24 . 1 1 4 4 GLN N N 15 123.583 0.020 . 1 . 20 . . 68 GLN N . 18008 1 25 . 1 1 4 4 GLN H H 1 8.298 0.018 . 1 . 21 . . 68 GLN H . 18008 1 26 . 1 1 4 4 GLN CA C 13 53.652 0.006 . 1 . 22 . . 68 GLN CA . 18008 1 27 . 1 1 4 4 GLN HA H 1 4.615 0.022 . 1 . 23 . . 68 GLN HA . 18008 1 28 . 1 1 4 4 GLN CB C 13 29.014 0.200 . 1 . 24 . . 68 GLN CB . 18008 1 29 . 1 1 4 4 GLN HB2 H 1 1.913 0.013 . 2 . 25 . . 68 GLN HB2 . 18008 1 30 . 1 1 4 4 GLN HB3 H 1 2.080 0.017 . 2 . 26 . . 68 GLN HB3 . 18008 1 31 . 1 1 4 4 GLN CG C 13 33.382 0.108 . 1 . 27 . . 68 GLN CG . 18008 1 32 . 1 1 4 4 GLN HG2 H 1 2.354 0.020 . 1 . 28 . . 68 GLN HG2 . 18008 1 33 . 1 1 4 4 GLN NE2 N 15 112.602 0.179 . 1 . 29 . . 68 GLN NE2 . 18008 1 34 . 1 1 4 4 GLN HE21 H 1 7.472 0.020 . 1 . 30 . . 68 GLN HE21 . 18008 1 35 . 1 1 4 4 GLN HE22 H 1 6.848 0.020 . 1 . 31 . . 68 GLN HE22 . 18008 1 36 . 1 1 4 4 GLN HG3 H 1 2.354 0.020 . 1 . 598 . . 68 GLN HG3 . 18008 1 37 . 1 1 5 5 PRO CD C 13 50.671 0.064 . 1 . 32 . . 69 PRO CD . 18008 1 38 . 1 1 5 5 PRO CA C 13 63.084 0.052 . 1 . 33 . . 69 PRO CA . 18008 1 39 . 1 1 5 5 PRO HA H 1 4.468 0.005 . 1 . 34 . . 69 PRO HA . 18008 1 40 . 1 1 5 5 PRO CB C 13 32.137 0.107 . 1 . 35 . . 69 PRO CB . 18008 1 41 . 1 1 5 5 PRO HB2 H 1 1.851 0.020 . 2 . 36 . . 69 PRO HB2 . 18008 1 42 . 1 1 5 5 PRO HB3 H 1 2.253 0.020 . 2 . 37 . . 69 PRO HB3 . 18008 1 43 . 1 1 5 5 PRO CG C 13 27.444 0.051 . 1 . 38 . . 69 PRO CG . 18008 1 44 . 1 1 5 5 PRO HG2 H 1 1.979 0.019 . 1 . 39 . . 69 PRO HG2 . 18008 1 45 . 1 1 5 5 PRO HD2 H 1 3.645 0.015 . 2 . 40 . . 69 PRO HD2 . 18008 1 46 . 1 1 5 5 PRO HD3 H 1 3.785 0.013 . 2 . 41 . . 69 PRO HD3 . 18008 1 47 . 1 1 5 5 PRO HG3 H 1 1.979 0.019 . 1 . 599 . . 69 PRO HG3 . 18008 1 48 . 1 1 6 6 THR N N 15 114.463 0.047 . 1 . 42 . . 70 THR N . 18008 1 49 . 1 1 6 6 THR H H 1 8.307 0.012 . 1 . 43 . . 70 THR H . 18008 1 50 . 1 1 6 6 THR CA C 13 61.946 0.022 . 1 . 44 . . 70 THR CA . 18008 1 51 . 1 1 6 6 THR HA H 1 4.225 0.020 . 1 . 45 . . 70 THR HA . 18008 1 52 . 1 1 6 6 THR CB C 13 69.825 0.071 . 1 . 46 . . 70 THR CB . 18008 1 53 . 1 1 6 6 THR HB H 1 4.149 0.020 . 1 . 47 . . 70 THR HB . 18008 1 54 . 1 1 6 6 THR HG21 H 1 1.160 0.003 . 1 . 48 . . 70 THR HG21 . 18008 1 55 . 1 1 6 6 THR HG22 H 1 1.160 0.003 . 1 . 48 . . 70 THR HG22 . 18008 1 56 . 1 1 6 6 THR HG23 H 1 1.160 0.003 . 1 . 48 . . 70 THR HG23 . 18008 1 57 . 1 1 6 6 THR CG2 C 13 21.681 0.044 . 1 . 49 . . 70 THR CG2 . 18008 1 58 . 1 1 7 7 HIS N N 15 121.337 0.056 . 1 . 50 . . 71 HIS N . 18008 1 59 . 1 1 7 7 HIS H H 1 8.090 0.022 . 1 . 51 . . 71 HIS H . 18008 1 60 . 1 1 7 7 HIS CA C 13 55.621 0.102 . 1 . 52 . . 71 HIS CA . 18008 1 61 . 1 1 7 7 HIS HA H 1 4.408 0.020 . 1 . 53 . . 71 HIS HA . 18008 1 62 . 1 1 7 7 HIS CB C 13 31.041 0.072 . 1 . 54 . . 71 HIS CB . 18008 1 63 . 1 1 7 7 HIS HB2 H 1 2.646 0.005 . 2 . 55 . . 71 HIS HB2 . 18008 1 64 . 1 1 7 7 HIS HB3 H 1 2.869 0.020 . 2 . 56 . . 71 HIS HB3 . 18008 1 65 . 1 1 7 7 HIS CD2 C 13 119.375 0.154 . 1 . 57 . . 71 HIS CD2 . 18008 1 66 . 1 1 7 7 HIS CE1 C 13 137.458 0.067 . 1 . 58 . . 71 HIS CE1 . 18008 1 67 . 1 1 7 7 HIS HD2 H 1 6.197 0.006 . 1 . 59 . . 71 HIS HD2 . 18008 1 68 . 1 1 7 7 HIS HE1 H 1 7.796 0.011 . 1 . 60 . . 71 HIS HE1 . 18008 1 69 . 1 1 8 8 SER N N 15 119.021 0.059 . 1 . 61 . . 72 SER N . 18008 1 70 . 1 1 8 8 SER H H 1 8.058 0.012 . 1 . 62 . . 72 SER H . 18008 1 71 . 1 1 8 8 SER CA C 13 57.113 0.018 . 1 . 63 . . 72 SER CA . 18008 1 72 . 1 1 8 8 SER HA H 1 4.402 0.004 . 1 . 64 . . 72 SER HA . 18008 1 73 . 1 1 8 8 SER CB C 13 63.373 0.061 . 1 . 65 . . 72 SER CB . 18008 1 74 . 1 1 8 8 SER HB2 H 1 3.554 0.001 . 2 . 66 . . 72 SER HB2 . 18008 1 75 . 1 1 8 8 SER HB3 H 1 3.639 0.006 . 2 . 67 . . 72 SER HB3 . 18008 1 76 . 1 1 9 9 TRP N N 15 125.327 0.073 . 1 . 68 . . 73 TRP N . 18008 1 77 . 1 1 9 9 TRP H H 1 8.545 0.004 . 1 . 69 . . 73 TRP H . 18008 1 78 . 1 1 9 9 TRP HA H 1 4.780 0.001 . 1 . 70 . . 73 TRP HA . 18008 1 79 . 1 1 9 9 TRP CB C 13 32.194 0.064 . 1 . 71 . . 73 TRP CB . 18008 1 80 . 1 1 9 9 TRP HB2 H 1 2.905 0.020 . 2 . 72 . . 73 TRP HB2 . 18008 1 81 . 1 1 9 9 TRP HB3 H 1 3.041 0.020 . 2 . 73 . . 73 TRP HB3 . 18008 1 82 . 1 1 9 9 TRP CD1 C 13 127.451 0.032 . 1 . 74 . . 73 TRP CD1 . 18008 1 83 . 1 1 9 9 TRP CE3 C 13 122.372 0.087 . 1 . 75 . . 73 TRP CE3 . 18008 1 84 . 1 1 9 9 TRP NE1 N 15 128.610 0.040 . 1 . 76 . . 73 TRP NE1 . 18008 1 85 . 1 1 9 9 TRP HD1 H 1 7.155 0.001 . 1 . 77 . . 73 TRP HD1 . 18008 1 86 . 1 1 9 9 TRP HE3 H 1 8.067 0.002 . 1 . 78 . . 73 TRP HE3 . 18008 1 87 . 1 1 9 9 TRP CZ3 C 13 121.113 0.200 . 1 . 79 . . 73 TRP CZ3 . 18008 1 88 . 1 1 9 9 TRP CZ2 C 13 113.723 0.004 . 1 . 80 . . 73 TRP CZ2 . 18008 1 89 . 1 1 9 9 TRP HE1 H 1 10.271 0.006 . 1 . 81 . . 73 TRP HE1 . 18008 1 90 . 1 1 9 9 TRP HZ3 H 1 7.213 0.001 . 1 . 82 . . 73 TRP HZ3 . 18008 1 91 . 1 1 9 9 TRP CH2 C 13 123.636 0.159 . 1 . 83 . . 73 TRP CH2 . 18008 1 92 . 1 1 9 9 TRP HZ2 H 1 6.835 0.020 . 1 . 84 . . 73 TRP HZ2 . 18008 1 93 . 1 1 9 9 TRP HH2 H 1 6.676 0.004 . 1 . 85 . . 73 TRP HH2 . 18008 1 94 . 1 1 10 10 LYS N N 15 120.936 0.022 . 1 . 86 . . 74 LYS N . 18008 1 95 . 1 1 10 10 LYS H H 1 8.999 0.008 . 1 . 87 . . 74 LYS H . 18008 1 96 . 1 1 10 10 LYS CA C 13 54.361 0.062 . 1 . 88 . . 74 LYS CA . 18008 1 97 . 1 1 10 10 LYS HA H 1 4.610 0.011 . 1 . 89 . . 74 LYS HA . 18008 1 98 . 1 1 10 10 LYS CB C 13 35.855 0.055 . 1 . 90 . . 74 LYS CB . 18008 1 99 . 1 1 10 10 LYS HB2 H 1 1.728 0.020 . 2 . 91 . . 74 LYS HB2 . 18008 1 100 . 1 1 10 10 LYS HB3 H 1 1.780 0.020 . 2 . 92 . . 74 LYS HB3 . 18008 1 101 . 1 1 10 10 LYS CG C 13 23.767 0.050 . 1 . 93 . . 74 LYS CG . 18008 1 102 . 1 1 10 10 LYS HG2 H 1 1.321 0.011 . 2 . 94 . . 74 LYS HG2 . 18008 1 103 . 1 1 10 10 LYS HG3 H 1 1.534 0.016 . 2 . 95 . . 74 LYS HG3 . 18008 1 104 . 1 1 10 10 LYS CD C 13 28.949 0.055 . 1 . 96 . . 74 LYS CD . 18008 1 105 . 1 1 10 10 LYS HD2 H 1 1.679 0.020 . 1 . 97 . . 74 LYS HD2 . 18008 1 106 . 1 1 10 10 LYS CE C 13 42.024 0.058 . 1 . 98 . . 74 LYS CE . 18008 1 107 . 1 1 10 10 LYS HE2 H 1 3.013 0.013 . 1 . 99 . . 74 LYS HE2 . 18008 1 108 . 1 1 10 10 LYS HD3 H 1 1.679 0.020 . 1 . 600 . . 74 LYS HD3 . 18008 1 109 . 1 1 10 10 LYS HE3 H 1 3.013 0.013 . 1 . 601 . . 74 LYS HE3 . 18008 1 110 . 1 1 11 11 VAL N N 15 120.649 0.046 . 1 . 100 . . 75 VAL N . 18008 1 111 . 1 1 11 11 VAL H H 1 8.421 0.011 . 1 . 101 . . 75 VAL H . 18008 1 112 . 1 1 11 11 VAL CA C 13 65.894 0.031 . 1 . 102 . . 75 VAL CA . 18008 1 113 . 1 1 11 11 VAL HA H 1 3.218 0.008 . 1 . 103 . . 75 VAL HA . 18008 1 114 . 1 1 11 11 VAL CB C 13 31.431 0.106 . 1 . 104 . . 75 VAL CB . 18008 1 115 . 1 1 11 11 VAL HB H 1 1.876 0.014 . 1 . 105 . . 75 VAL HB . 18008 1 116 . 1 1 11 11 VAL HG11 H 1 0.903 0.008 . 2 . 106 . . 75 VAL HG11 . 18008 1 117 . 1 1 11 11 VAL HG12 H 1 0.903 0.008 . 2 . 106 . . 75 VAL HG12 . 18008 1 118 . 1 1 11 11 VAL HG13 H 1 0.903 0.008 . 2 . 106 . . 75 VAL HG13 . 18008 1 119 . 1 1 11 11 VAL HG21 H 1 0.968 0.001 . 2 . 107 . . 75 VAL HG21 . 18008 1 120 . 1 1 11 11 VAL HG22 H 1 0.968 0.001 . 2 . 107 . . 75 VAL HG22 . 18008 1 121 . 1 1 11 11 VAL HG23 H 1 0.968 0.001 . 2 . 107 . . 75 VAL HG23 . 18008 1 122 . 1 1 11 11 VAL CG1 C 13 21.500 0.039 . 2 . 108 . . 75 VAL CG1 . 18008 1 123 . 1 1 11 11 VAL CG2 C 13 23.054 0.049 . 2 . 109 . . 75 VAL CG2 . 18008 1 124 . 1 1 12 12 GLY N N 15 116.965 0.011 . 1 . 110 . . 76 GLY N . 18008 1 125 . 1 1 12 12 GLY H H 1 8.917 0.007 . 1 . 111 . . 76 GLY H . 18008 1 126 . 1 1 12 12 GLY CA C 13 44.533 0.080 . 1 . 112 . . 76 GLY CA . 18008 1 127 . 1 1 12 12 GLY HA2 H 1 3.719 0.020 . 2 . 113 . . 76 GLY HA2 . 18008 1 128 . 1 1 12 12 GLY HA3 H 1 4.442 0.020 . 2 . 114 . . 76 GLY HA3 . 18008 1 129 . 1 1 13 13 ASP N N 15 121.208 0.019 . 1 . 115 . . 77 ASP N . 18008 1 130 . 1 1 13 13 ASP H H 1 8.066 0.004 . 1 . 116 . . 77 ASP H . 18008 1 131 . 1 1 13 13 ASP CA C 13 55.588 0.103 . 1 . 117 . . 77 ASP CA . 18008 1 132 . 1 1 13 13 ASP HA H 1 4.665 0.008 . 1 . 118 . . 77 ASP HA . 18008 1 133 . 1 1 13 13 ASP CB C 13 41.676 0.090 . 1 . 119 . . 77 ASP CB . 18008 1 134 . 1 1 13 13 ASP HB2 H 1 2.999 0.010 . 2 . 120 . . 77 ASP HB2 . 18008 1 135 . 1 1 13 13 ASP HB3 H 1 3.224 0.020 . 2 . 121 . . 77 ASP HB3 . 18008 1 136 . 1 1 14 14 LYS N N 15 119.014 0.023 . 1 . 122 . . 78 LYS N . 18008 1 137 . 1 1 14 14 LYS H H 1 8.430 0.010 . 1 . 123 . . 78 LYS H . 18008 1 138 . 1 1 14 14 LYS CA C 13 54.585 0.078 . 1 . 124 . . 78 LYS CA . 18008 1 139 . 1 1 14 14 LYS HA H 1 5.213 0.009 . 1 . 125 . . 78 LYS HA . 18008 1 140 . 1 1 14 14 LYS CB C 13 33.707 0.143 . 1 . 126 . . 78 LYS CB . 18008 1 141 . 1 1 14 14 LYS HB2 H 1 1.868 0.006 . 1 . 127 . . 78 LYS HB2 . 18008 1 142 . 1 1 14 14 LYS CG C 13 25.270 0.063 . 1 . 128 . . 78 LYS CG . 18008 1 143 . 1 1 14 14 LYS HG2 H 1 1.590 0.020 . 2 . 129 . . 78 LYS HG2 . 18008 1 144 . 1 1 14 14 LYS HG3 H 1 1.656 0.008 . 2 . 130 . . 78 LYS HG3 . 18008 1 145 . 1 1 14 14 LYS CD C 13 28.911 0.053 . 1 . 131 . . 78 LYS CD . 18008 1 146 . 1 1 14 14 LYS HD2 H 1 1.705 0.020 . 1 . 132 . . 78 LYS HD2 . 18008 1 147 . 1 1 14 14 LYS HE2 H 1 2.998 0.001 . 1 . 133 . . 78 LYS HE2 . 18008 1 148 . 1 1 14 14 LYS HB3 H 1 1.868 0.006 . 1 . 602 . . 78 LYS HB3 . 18008 1 149 . 1 1 14 14 LYS HD3 H 1 1.705 0.020 . 1 . 603 . . 78 LYS HD3 . 18008 1 150 . 1 1 14 14 LYS HE3 H 1 2.998 0.001 . 1 . 604 . . 78 LYS HE3 . 18008 1 151 . 1 1 15 15 CYS N N 15 115.627 0.017 . 1 . 134 . . 79 CYS N . 18008 1 152 . 1 1 15 15 CYS H H 1 8.875 0.009 . 1 . 135 . . 79 CYS H . 18008 1 153 . 1 1 15 15 CYS CA C 13 55.568 0.017 . 1 . 136 . . 79 CYS CA . 18008 1 154 . 1 1 15 15 CYS HA H 1 5.067 0.002 . 1 . 137 . . 79 CYS HA . 18008 1 155 . 1 1 15 15 CYS CB C 13 32.191 0.045 . 1 . 138 . . 79 CYS CB . 18008 1 156 . 1 1 15 15 CYS HB2 H 1 2.354 0.004 . 2 . 139 . . 79 CYS HB2 . 18008 1 157 . 1 1 15 15 CYS HB3 H 1 2.688 0.011 . 2 . 140 . . 79 CYS HB3 . 18008 1 158 . 1 1 15 15 CYS HG H 1 0.715 0.008 . 1 . 141 . . 79 CYS HG . 18008 1 159 . 1 1 16 16 MET N N 15 116.386 0.004 . 1 . 142 . . 80 MET N . 18008 1 160 . 1 1 16 16 MET H H 1 9.137 0.006 . 1 . 143 . . 80 MET H . 18008 1 161 . 1 1 16 16 MET CA C 13 53.302 0.013 . 1 . 144 . . 80 MET CA . 18008 1 162 . 1 1 16 16 MET HA H 1 5.215 0.019 . 1 . 145 . . 80 MET HA . 18008 1 163 . 1 1 16 16 MET CB C 13 32.770 0.077 . 1 . 146 . . 80 MET CB . 18008 1 164 . 1 1 16 16 MET HB2 H 1 1.652 0.010 . 2 . 147 . . 80 MET HB2 . 18008 1 165 . 1 1 16 16 MET HB3 H 1 1.825 0.012 . 2 . 148 . . 80 MET HB3 . 18008 1 166 . 1 1 16 16 MET CG C 13 32.178 0.081 . 1 . 149 . . 80 MET CG . 18008 1 167 . 1 1 16 16 MET HG2 H 1 2.321 0.004 . 2 . 150 . . 80 MET HG2 . 18008 1 168 . 1 1 16 16 MET HG3 H 1 2.630 0.016 . 2 . 151 . . 80 MET HG3 . 18008 1 169 . 1 1 16 16 MET HE1 H 1 1.960 0.005 . 1 . 152 . . 80 MET HE1 . 18008 1 170 . 1 1 16 16 MET HE2 H 1 1.960 0.005 . 1 . 152 . . 80 MET HE2 . 18008 1 171 . 1 1 16 16 MET HE3 H 1 1.960 0.005 . 1 . 152 . . 80 MET HE3 . 18008 1 172 . 1 1 16 16 MET CE C 13 16.662 0.119 . 1 . 153 . . 80 MET CE . 18008 1 173 . 1 1 17 17 ALA N N 15 125.141 0.007 . 1 . 154 . . 81 ALA N . 18008 1 174 . 1 1 17 17 ALA H H 1 8.945 0.009 . 1 . 155 . . 81 ALA H . 18008 1 175 . 1 1 17 17 ALA CA C 13 50.232 0.055 . 1 . 156 . . 81 ALA CA . 18008 1 176 . 1 1 17 17 ALA HA H 1 4.942 0.001 . 1 . 157 . . 81 ALA HA . 18008 1 177 . 1 1 17 17 ALA HB1 H 1 1.074 0.020 . 1 . 158 . . 81 ALA HB1 . 18008 1 178 . 1 1 17 17 ALA HB2 H 1 1.074 0.020 . 1 . 158 . . 81 ALA HB2 . 18008 1 179 . 1 1 17 17 ALA HB3 H 1 1.074 0.020 . 1 . 158 . . 81 ALA HB3 . 18008 1 180 . 1 1 17 17 ALA CB C 13 23.767 0.077 . 1 . 159 . . 81 ALA CB . 18008 1 181 . 1 1 18 18 VAL N N 15 121.911 0.056 . 1 . 160 . . 82 VAL N . 18008 1 182 . 1 1 18 18 VAL H H 1 8.431 0.004 . 1 . 161 . . 82 VAL H . 18008 1 183 . 1 1 18 18 VAL CA C 13 62.445 0.039 . 1 . 162 . . 82 VAL CA . 18008 1 184 . 1 1 18 18 VAL HA H 1 4.253 0.006 . 1 . 163 . . 82 VAL HA . 18008 1 185 . 1 1 18 18 VAL CB C 13 32.825 0.049 . 1 . 164 . . 82 VAL CB . 18008 1 186 . 1 1 18 18 VAL HB H 1 1.902 0.006 . 1 . 165 . . 82 VAL HB . 18008 1 187 . 1 1 18 18 VAL HG11 H 1 0.684 0.020 . 2 . 166 . . 82 VAL HG11 . 18008 1 188 . 1 1 18 18 VAL HG12 H 1 0.684 0.020 . 2 . 166 . . 82 VAL HG12 . 18008 1 189 . 1 1 18 18 VAL HG13 H 1 0.684 0.020 . 2 . 166 . . 82 VAL HG13 . 18008 1 190 . 1 1 18 18 VAL HG21 H 1 0.920 0.013 . 2 . 167 . . 82 VAL HG21 . 18008 1 191 . 1 1 18 18 VAL HG22 H 1 0.920 0.013 . 2 . 167 . . 82 VAL HG22 . 18008 1 192 . 1 1 18 18 VAL HG23 H 1 0.920 0.013 . 2 . 167 . . 82 VAL HG23 . 18008 1 193 . 1 1 18 18 VAL CG1 C 13 21.093 0.075 . 2 . 168 . . 82 VAL CG1 . 18008 1 194 . 1 1 18 18 VAL CG2 C 13 22.468 0.065 . 2 . 169 . . 82 VAL CG2 . 18008 1 195 . 1 1 19 19 TRP N N 15 131.065 0.003 . 1 . 170 . . 83 TRP N . 18008 1 196 . 1 1 19 19 TRP H H 1 9.285 0.004 . 1 . 171 . . 83 TRP H . 18008 1 197 . 1 1 19 19 TRP CA C 13 54.532 0.017 . 1 . 172 . . 83 TRP CA . 18008 1 198 . 1 1 19 19 TRP HA H 1 5.228 0.020 . 1 . 173 . . 83 TRP HA . 18008 1 199 . 1 1 19 19 TRP CB C 13 29.730 0.023 . 1 . 174 . . 83 TRP CB . 18008 1 200 . 1 1 19 19 TRP HB2 H 1 2.450 0.001 . 2 . 175 . . 83 TRP HB2 . 18008 1 201 . 1 1 19 19 TRP HB3 H 1 3.882 0.003 . 2 . 176 . . 83 TRP HB3 . 18008 1 202 . 1 1 19 19 TRP CD1 C 13 125.916 0.183 . 1 . 177 . . 83 TRP CD1 . 18008 1 203 . 1 1 19 19 TRP CE3 C 13 121.697 0.151 . 1 . 178 . . 83 TRP CE3 . 18008 1 204 . 1 1 19 19 TRP NE1 N 15 129.103 0.065 . 1 . 179 . . 83 TRP NE1 . 18008 1 205 . 1 1 19 19 TRP HD1 H 1 7.381 0.020 . 1 . 180 . . 83 TRP HD1 . 18008 1 206 . 1 1 19 19 TRP HE3 H 1 7.537 0.005 . 1 . 181 . . 83 TRP HE3 . 18008 1 207 . 1 1 19 19 TRP CZ3 C 13 121.690 0.209 . 1 . 182 . . 83 TRP CZ3 . 18008 1 208 . 1 1 19 19 TRP CZ2 C 13 114.561 0.180 . 1 . 183 . . 83 TRP CZ2 . 18008 1 209 . 1 1 19 19 TRP HE1 H 1 10.096 0.020 . 1 . 184 . . 83 TRP HE1 . 18008 1 210 . 1 1 19 19 TRP HZ3 H 1 6.745 0.013 . 1 . 185 . . 83 TRP HZ3 . 18008 1 211 . 1 1 19 19 TRP CH2 C 13 125.106 0.071 . 1 . 186 . . 83 TRP CH2 . 18008 1 212 . 1 1 19 19 TRP HZ2 H 1 7.091 0.020 . 1 . 187 . . 83 TRP HZ2 . 18008 1 213 . 1 1 19 19 TRP HH2 H 1 6.859 0.020 . 1 . 188 . . 83 TRP HH2 . 18008 1 214 . 1 1 20 20 SER N N 15 126.338 0.035 . 1 . 189 . . 84 SER N . 18008 1 215 . 1 1 20 20 SER H H 1 9.404 0.004 . 1 . 190 . . 84 SER H . 18008 1 216 . 1 1 20 20 SER CA C 13 61.512 0.200 . 1 . 191 . . 84 SER CA . 18008 1 217 . 1 1 20 20 SER HA H 1 3.871 0.020 . 1 . 192 . . 84 SER HA . 18008 1 218 . 1 1 20 20 SER CB C 13 62.304 0.066 . 1 . 193 . . 84 SER CB . 18008 1 219 . 1 1 20 20 SER HB2 H 1 3.705 0.020 . 2 . 194 . . 84 SER HB2 . 18008 1 220 . 1 1 20 20 SER HB3 H 1 3.905 0.020 . 2 . 195 . . 84 SER HB3 . 18008 1 221 . 1 1 21 21 GLU N N 15 117.022 0.004 . 1 . 196 . . 85 GLU N . 18008 1 222 . 1 1 21 21 GLU H H 1 5.184 0.013 . 1 . 197 . . 85 GLU H . 18008 1 223 . 1 1 21 21 GLU CA C 13 58.264 0.037 . 1 . 198 . . 85 GLU CA . 18008 1 224 . 1 1 21 21 GLU HA H 1 3.562 0.002 . 1 . 199 . . 85 GLU HA . 18008 1 225 . 1 1 21 21 GLU CB C 13 28.006 0.062 . 1 . 200 . . 85 GLU CB . 18008 1 226 . 1 1 21 21 GLU HB2 H 1 -0.040 0.004 . 2 . 201 . . 85 GLU HB2 . 18008 1 227 . 1 1 21 21 GLU HB3 H 1 0.383 0.005 . 2 . 202 . . 85 GLU HB3 . 18008 1 228 . 1 1 21 21 GLU CG C 13 36.040 0.028 . 1 . 203 . . 85 GLU CG . 18008 1 229 . 1 1 21 21 GLU HG2 H 1 1.549 0.012 . 2 . 204 . . 85 GLU HG2 . 18008 1 230 . 1 1 21 21 GLU HG3 H 1 1.622 0.011 . 2 . 205 . . 85 GLU HG3 . 18008 1 231 . 1 1 22 22 ASP N N 15 112.907 0.040 . 1 . 206 . . 86 ASP N . 18008 1 232 . 1 1 22 22 ASP H H 1 6.563 0.006 . 1 . 207 . . 86 ASP H . 18008 1 233 . 1 1 22 22 ASP CA C 13 52.668 0.049 . 1 . 208 . . 86 ASP CA . 18008 1 234 . 1 1 22 22 ASP HA H 1 4.710 0.001 . 1 . 209 . . 86 ASP HA . 18008 1 235 . 1 1 22 22 ASP CB C 13 42.407 0.036 . 1 . 210 . . 86 ASP CB . 18008 1 236 . 1 1 22 22 ASP HB2 H 1 2.346 0.005 . 2 . 211 . . 86 ASP HB2 . 18008 1 237 . 1 1 22 22 ASP HB3 H 1 3.067 0.003 . 2 . 212 . . 86 ASP HB3 . 18008 1 238 . 1 1 23 23 GLY N N 15 110.282 0.010 . 1 . 213 . . 87 GLY N . 18008 1 239 . 1 1 23 23 GLY H H 1 8.623 0.020 . 1 . 214 . . 87 GLY H . 18008 1 240 . 1 1 23 23 GLY CA C 13 46.489 0.052 . 1 . 215 . . 87 GLY CA . 18008 1 241 . 1 1 23 23 GLY HA2 H 1 3.579 0.020 . 2 . 216 . . 87 GLY HA2 . 18008 1 242 . 1 1 23 23 GLY HA3 H 1 4.010 0.020 . 2 . 217 . . 87 GLY HA3 . 18008 1 243 . 1 1 24 24 GLN N N 15 120.909 0.093 . 1 . 218 . . 88 GLN N . 18008 1 244 . 1 1 24 24 GLN H H 1 8.896 0.007 . 1 . 219 . . 88 GLN H . 18008 1 245 . 1 1 24 24 GLN CA C 13 53.919 0.024 . 1 . 220 . . 88 GLN CA . 18008 1 246 . 1 1 24 24 GLN HA H 1 4.501 0.002 . 1 . 221 . . 88 GLN HA . 18008 1 247 . 1 1 24 24 GLN CB C 13 29.340 0.051 . 1 . 222 . . 88 GLN CB . 18008 1 248 . 1 1 24 24 GLN HB2 H 1 1.917 0.008 . 2 . 223 . . 88 GLN HB2 . 18008 1 249 . 1 1 24 24 GLN HB3 H 1 2.242 0.010 . 2 . 224 . . 88 GLN HB3 . 18008 1 250 . 1 1 24 24 GLN CG C 13 34.049 0.055 . 1 . 225 . . 88 GLN CG . 18008 1 251 . 1 1 24 24 GLN HG2 H 1 2.109 0.005 . 2 . 226 . . 88 GLN HG2 . 18008 1 252 . 1 1 24 24 GLN HG3 H 1 2.253 0.020 . 2 . 227 . . 88 GLN HG3 . 18008 1 253 . 1 1 24 24 GLN NE2 N 15 113.200 0.065 . 1 . 228 . . 88 GLN NE2 . 18008 1 254 . 1 1 24 24 GLN HE21 H 1 7.329 0.002 . 1 . 229 . . 88 GLN HE21 . 18008 1 255 . 1 1 24 24 GLN HE22 H 1 6.849 0.004 . 1 . 230 . . 88 GLN HE22 . 18008 1 256 . 1 1 25 25 CYS N N 15 117.037 0.052 . 1 . 231 . . 89 CYS N . 18008 1 257 . 1 1 25 25 CYS H H 1 8.146 0.004 . 1 . 232 . . 89 CYS H . 18008 1 258 . 1 1 25 25 CYS CA C 13 58.108 0.027 . 1 . 233 . . 89 CYS CA . 18008 1 259 . 1 1 25 25 CYS HA H 1 5.179 0.020 . 1 . 234 . . 89 CYS HA . 18008 1 260 . 1 1 25 25 CYS CB C 13 29.190 0.055 . 1 . 235 . . 89 CYS CB . 18008 1 261 . 1 1 25 25 CYS HB2 H 1 2.470 0.003 . 2 . 236 . . 89 CYS HB2 . 18008 1 262 . 1 1 25 25 CYS HB3 H 1 2.692 0.001 . 2 . 237 . . 89 CYS HB3 . 18008 1 263 . 1 1 26 26 TYR N N 15 121.208 0.055 . 1 . 238 . . 90 TYR N . 18008 1 264 . 1 1 26 26 TYR H H 1 9.140 0.007 . 1 . 239 . . 90 TYR H . 18008 1 265 . 1 1 26 26 TYR CA C 13 57.140 0.200 . 1 . 240 . . 90 TYR CA . 18008 1 266 . 1 1 26 26 TYR HA H 1 4.793 0.001 . 1 . 241 . . 90 TYR HA . 18008 1 267 . 1 1 26 26 TYR CB C 13 43.659 0.036 . 1 . 242 . . 90 TYR CB . 18008 1 268 . 1 1 26 26 TYR HB2 H 1 2.769 0.020 . 2 . 243 . . 90 TYR HB2 . 18008 1 269 . 1 1 26 26 TYR HB3 H 1 3.508 0.020 . 2 . 244 . . 90 TYR HB3 . 18008 1 270 . 1 1 26 26 TYR HD1 H 1 7.093 0.010 . 3 . 245 . . 90 TYR HD1 . 18008 1 271 . 1 1 26 26 TYR HD2 H 1 7.093 0.010 . 3 . 245 . . 90 TYR HD2 . 18008 1 272 . 1 1 26 26 TYR HE1 H 1 7.261 0.009 . 3 . 246 . . 90 TYR HE1 . 18008 1 273 . 1 1 26 26 TYR HE2 H 1 7.261 0.009 . 3 . 246 . . 90 TYR HE2 . 18008 1 274 . 1 1 26 26 TYR CD1 C 13 133.957 0.157 . 3 . 247 . . 90 TYR CD1 . 18008 1 275 . 1 1 26 26 TYR CD2 C 13 133.957 0.157 . 3 . 247 . . 90 TYR CD2 . 18008 1 276 . 1 1 26 26 TYR CE1 C 13 118.713 0.110 . 3 . 248 . . 90 TYR CE1 . 18008 1 277 . 1 1 26 26 TYR CE2 C 13 118.713 0.110 . 3 . 248 . . 90 TYR CE2 . 18008 1 278 . 1 1 27 27 GLU N N 15 122.250 0.016 . 1 . 249 . . 91 GLU N . 18008 1 279 . 1 1 27 27 GLU H H 1 8.822 0.017 . 1 . 250 . . 91 GLU H . 18008 1 280 . 1 1 27 27 GLU CA C 13 57.753 0.058 . 1 . 251 . . 91 GLU CA . 18008 1 281 . 1 1 27 27 GLU HA H 1 4.947 0.002 . 1 . 252 . . 91 GLU HA . 18008 1 282 . 1 1 27 27 GLU CB C 13 30.514 0.050 . 1 . 253 . . 91 GLU CB . 18008 1 283 . 1 1 27 27 GLU HB2 H 1 2.032 0.020 . 2 . 254 . . 91 GLU HB2 . 18008 1 284 . 1 1 27 27 GLU HB3 H 1 2.139 0.020 . 2 . 255 . . 91 GLU HB3 . 18008 1 285 . 1 1 27 27 GLU CG C 13 37.291 0.042 . 1 . 256 . . 91 GLU CG . 18008 1 286 . 1 1 27 27 GLU HG2 H 1 2.295 0.020 . 2 . 257 . . 91 GLU HG2 . 18008 1 287 . 1 1 27 27 GLU HG3 H 1 2.393 0.020 . 2 . 258 . . 91 GLU HG3 . 18008 1 288 . 1 1 28 28 ALA N N 15 129.605 0.035 . 1 . 259 . . 92 ALA N . 18008 1 289 . 1 1 28 28 ALA H H 1 9.684 0.012 . 1 . 260 . . 92 ALA H . 18008 1 290 . 1 1 28 28 ALA CA C 13 51.023 0.130 . 1 . 261 . . 92 ALA CA . 18008 1 291 . 1 1 28 28 ALA HA H 1 5.012 0.020 . 1 . 262 . . 92 ALA HA . 18008 1 292 . 1 1 28 28 ALA HB1 H 1 0.762 0.014 . 1 . 263 . . 92 ALA HB1 . 18008 1 293 . 1 1 28 28 ALA HB2 H 1 0.762 0.014 . 1 . 263 . . 92 ALA HB2 . 18008 1 294 . 1 1 28 28 ALA HB3 H 1 0.762 0.014 . 1 . 263 . . 92 ALA HB3 . 18008 1 295 . 1 1 28 28 ALA CB C 13 24.043 0.012 . 1 . 264 . . 92 ALA CB . 18008 1 296 . 1 1 29 29 GLU N N 15 118.220 0.022 . 1 . 265 . . 93 GLU N . 18008 1 297 . 1 1 29 29 GLU H H 1 8.189 0.005 . 1 . 266 . . 93 GLU H . 18008 1 298 . 1 1 29 29 GLU CA C 13 54.263 0.043 . 1 . 267 . . 93 GLU CA . 18008 1 299 . 1 1 29 29 GLU HA H 1 5.139 0.010 . 1 . 268 . . 93 GLU HA . 18008 1 300 . 1 1 29 29 GLU CB C 13 33.806 0.191 . 1 . 269 . . 93 GLU CB . 18008 1 301 . 1 1 29 29 GLU HB2 H 1 1.797 0.005 . 1 . 270 . . 93 GLU HB2 . 18008 1 302 . 1 1 29 29 GLU CG C 13 36.770 0.084 . 1 . 271 . . 93 GLU CG . 18008 1 303 . 1 1 29 29 GLU HG2 H 1 1.934 0.004 . 1 . 272 . . 93 GLU HG2 . 18008 1 304 . 1 1 29 29 GLU HB3 H 1 1.797 0.005 . 1 . 605 . . 93 GLU HB3 . 18008 1 305 . 1 1 29 29 GLU HG3 H 1 1.934 0.004 . 1 . 606 . . 93 GLU HG3 . 18008 1 306 . 1 1 30 30 ILE N N 15 122.707 0.039 . 1 . 273 . . 94 ILE N . 18008 1 307 . 1 1 30 30 ILE H H 1 8.376 0.017 . 1 . 274 . . 94 ILE H . 18008 1 308 . 1 1 30 30 ILE CA C 13 63.170 0.177 . 1 . 275 . . 94 ILE CA . 18008 1 309 . 1 1 30 30 ILE HA H 1 3.886 0.003 . 1 . 276 . . 94 ILE HA . 18008 1 310 . 1 1 30 30 ILE CB C 13 38.278 0.027 . 1 . 277 . . 94 ILE CB . 18008 1 311 . 1 1 30 30 ILE HB H 1 1.917 0.001 . 1 . 278 . . 94 ILE HB . 18008 1 312 . 1 1 30 30 ILE HG21 H 1 0.648 0.018 . 1 . 279 . . 94 ILE HG21 . 18008 1 313 . 1 1 30 30 ILE HG22 H 1 0.648 0.018 . 1 . 279 . . 94 ILE HG22 . 18008 1 314 . 1 1 30 30 ILE HG23 H 1 0.648 0.018 . 1 . 279 . . 94 ILE HG23 . 18008 1 315 . 1 1 30 30 ILE CG2 C 13 18.629 0.029 . 1 . 280 . . 94 ILE CG2 . 18008 1 316 . 1 1 30 30 ILE CG1 C 13 28.122 0.160 . 1 . 281 . . 94 ILE CG1 . 18008 1 317 . 1 1 30 30 ILE HG12 H 1 0.395 0.011 . 2 . 282 . . 94 ILE HG12 . 18008 1 318 . 1 1 30 30 ILE HG13 H 1 1.537 0.020 . 2 . 283 . . 94 ILE HG13 . 18008 1 319 . 1 1 30 30 ILE HD11 H 1 0.480 0.016 . 1 . 284 . . 94 ILE HD11 . 18008 1 320 . 1 1 30 30 ILE HD12 H 1 0.480 0.016 . 1 . 284 . . 94 ILE HD12 . 18008 1 321 . 1 1 30 30 ILE HD13 H 1 0.480 0.016 . 1 . 284 . . 94 ILE HD13 . 18008 1 322 . 1 1 30 30 ILE CD1 C 13 14.796 0.022 . 1 . 285 . . 94 ILE CD1 . 18008 1 323 . 1 1 31 31 GLU N N 15 130.192 0.032 . 1 . 286 . . 95 GLU N . 18008 1 324 . 1 1 31 31 GLU H H 1 9.582 0.003 . 1 . 287 . . 95 GLU H . 18008 1 325 . 1 1 31 31 GLU CA C 13 57.354 0.044 . 1 . 288 . . 95 GLU CA . 18008 1 326 . 1 1 31 31 GLU HA H 1 4.526 0.003 . 1 . 289 . . 95 GLU HA . 18008 1 327 . 1 1 31 31 GLU CB C 13 31.010 0.069 . 1 . 290 . . 95 GLU CB . 18008 1 328 . 1 1 31 31 GLU HB2 H 1 1.730 0.004 . 2 . 291 . . 95 GLU HB2 . 18008 1 329 . 1 1 31 31 GLU HB3 H 1 2.022 0.004 . 2 . 292 . . 95 GLU HB3 . 18008 1 330 . 1 1 31 31 GLU CG C 13 35.372 0.127 . 1 . 293 . . 95 GLU CG . 18008 1 331 . 1 1 31 31 GLU HG2 H 1 2.099 0.020 . 2 . 294 . . 95 GLU HG2 . 18008 1 332 . 1 1 31 31 GLU HG3 H 1 2.206 0.016 . 2 . 295 . . 95 GLU HG3 . 18008 1 333 . 1 1 32 32 GLU N N 15 116.641 0.006 . 1 . 296 . . 96 GLU N . 18008 1 334 . 1 1 32 32 GLU H H 1 7.734 0.008 . 1 . 297 . . 96 GLU H . 18008 1 335 . 1 1 32 32 GLU CA C 13 55.992 0.115 . 1 . 298 . . 96 GLU CA . 18008 1 336 . 1 1 32 32 GLU HA H 1 4.447 0.001 . 1 . 299 . . 96 GLU HA . 18008 1 337 . 1 1 32 32 GLU CB C 13 33.872 0.021 . 1 . 300 . . 96 GLU CB . 18008 1 338 . 1 1 32 32 GLU HB2 H 1 1.938 0.031 . 1 . 301 . . 96 GLU HB2 . 18008 1 339 . 1 1 32 32 GLU CG C 13 36.341 0.015 . 1 . 302 . . 96 GLU CG . 18008 1 340 . 1 1 32 32 GLU HG2 H 1 2.157 0.020 . 1 . 303 . . 96 GLU HG2 . 18008 1 341 . 1 1 32 32 GLU HB3 H 1 1.938 0.031 . 1 . 607 . . 96 GLU HB3 . 18008 1 342 . 1 1 32 32 GLU HG3 H 1 2.157 0.020 . 1 . 608 . . 96 GLU HG3 . 18008 1 343 . 1 1 33 33 ILE N N 15 123.675 0.021 . 1 . 304 . . 97 ILE N . 18008 1 344 . 1 1 33 33 ILE H H 1 8.828 0.008 . 1 . 305 . . 97 ILE H . 18008 1 345 . 1 1 33 33 ILE CA C 13 61.092 0.042 . 1 . 306 . . 97 ILE CA . 18008 1 346 . 1 1 33 33 ILE HA H 1 4.472 0.008 . 1 . 307 . . 97 ILE HA . 18008 1 347 . 1 1 33 33 ILE CB C 13 41.692 0.012 . 1 . 308 . . 97 ILE CB . 18008 1 348 . 1 1 33 33 ILE HB H 1 1.631 0.007 . 1 . 309 . . 97 ILE HB . 18008 1 349 . 1 1 33 33 ILE HG21 H 1 0.852 0.010 . 1 . 310 . . 97 ILE HG21 . 18008 1 350 . 1 1 33 33 ILE HG22 H 1 0.852 0.010 . 1 . 310 . . 97 ILE HG22 . 18008 1 351 . 1 1 33 33 ILE HG23 H 1 0.852 0.010 . 1 . 310 . . 97 ILE HG23 . 18008 1 352 . 1 1 33 33 ILE CG2 C 13 17.273 0.012 . 1 . 311 . . 97 ILE CG2 . 18008 1 353 . 1 1 33 33 ILE CG1 C 13 28.852 0.015 . 1 . 312 . . 97 ILE CG1 . 18008 1 354 . 1 1 33 33 ILE HG12 H 1 0.757 0.020 . 2 . 313 . . 97 ILE HG12 . 18008 1 355 . 1 1 33 33 ILE HG13 H 1 1.384 0.007 . 2 . 314 . . 97 ILE HG13 . 18008 1 356 . 1 1 33 33 ILE HD11 H 1 0.764 0.002 . 1 . 315 . . 97 ILE HD11 . 18008 1 357 . 1 1 33 33 ILE HD12 H 1 0.764 0.002 . 1 . 315 . . 97 ILE HD12 . 18008 1 358 . 1 1 33 33 ILE HD13 H 1 0.764 0.002 . 1 . 315 . . 97 ILE HD13 . 18008 1 359 . 1 1 33 33 ILE CD1 C 13 14.061 0.021 . 1 . 316 . . 97 ILE CD1 . 18008 1 360 . 1 1 34 34 ASP N N 15 127.945 0.009 . 1 . 317 . . 98 ASP N . 18008 1 361 . 1 1 34 34 ASP H H 1 8.847 0.006 . 1 . 318 . . 98 ASP H . 18008 1 362 . 1 1 34 34 ASP CA C 13 51.959 0.107 . 1 . 319 . . 98 ASP CA . 18008 1 363 . 1 1 34 34 ASP HA H 1 4.860 0.005 . 1 . 320 . . 98 ASP HA . 18008 1 364 . 1 1 34 34 ASP CB C 13 40.662 0.121 . 1 . 321 . . 98 ASP CB . 18008 1 365 . 1 1 34 34 ASP HB2 H 1 2.348 0.004 . 2 . 322 . . 98 ASP HB2 . 18008 1 366 . 1 1 34 34 ASP HB3 H 1 3.242 0.020 . 2 . 323 . . 98 ASP HB3 . 18008 1 367 . 1 1 35 35 GLU N N 15 124.155 0.056 . 1 . 324 . . 99 GLU N . 18008 1 368 . 1 1 35 35 GLU H H 1 8.980 0.004 . 1 . 325 . . 99 GLU H . 18008 1 369 . 1 1 35 35 GLU CA C 13 59.050 0.061 . 1 . 326 . . 99 GLU CA . 18008 1 370 . 1 1 35 35 GLU HA H 1 3.982 0.010 . 1 . 327 . . 99 GLU HA . 18008 1 371 . 1 1 35 35 GLU CB C 13 29.822 0.182 . 1 . 328 . . 99 GLU CB . 18008 1 372 . 1 1 35 35 GLU HB2 H 1 2.002 0.014 . 2 . 329 . . 99 GLU HB2 . 18008 1 373 . 1 1 35 35 GLU HB3 H 1 2.109 0.020 . 2 . 330 . . 99 GLU HB3 . 18008 1 374 . 1 1 35 35 GLU CG C 13 36.586 0.070 . 1 . 331 . . 99 GLU CG . 18008 1 375 . 1 1 35 35 GLU HG2 H 1 2.252 0.017 . 2 . 332 . . 99 GLU HG2 . 18008 1 376 . 1 1 35 35 GLU HG3 H 1 2.362 0.012 . 2 . 333 . . 99 GLU HG3 . 18008 1 377 . 1 1 36 36 GLU N N 15 119.469 0.016 . 1 . 334 . . 100 GLU N . 18008 1 378 . 1 1 36 36 GLU H H 1 8.364 0.002 . 1 . 335 . . 100 GLU H . 18008 1 379 . 1 1 36 36 GLU CA C 13 59.222 0.029 . 1 . 336 . . 100 GLU CA . 18008 1 380 . 1 1 36 36 GLU HA H 1 4.066 0.009 . 1 . 337 . . 100 GLU HA . 18008 1 381 . 1 1 36 36 GLU CB C 13 29.438 0.081 . 1 . 338 . . 100 GLU CB . 18008 1 382 . 1 1 36 36 GLU HB2 H 1 2.028 0.020 . 2 . 339 . . 100 GLU HB2 . 18008 1 383 . 1 1 36 36 GLU HB3 H 1 2.095 0.020 . 2 . 340 . . 100 GLU HB3 . 18008 1 384 . 1 1 36 36 GLU CG C 13 36.341 0.037 . 1 . 341 . . 100 GLU CG . 18008 1 385 . 1 1 36 36 GLU HG2 H 1 2.249 0.002 . 1 . 342 . . 100 GLU HG2 . 18008 1 386 . 1 1 36 36 GLU HG3 H 1 2.249 0.002 . 1 . 609 . . 100 GLU HG3 . 18008 1 387 . 1 1 37 37 ASN N N 15 113.821 0.037 . 1 . 343 . . 101 ASN N . 18008 1 388 . 1 1 37 37 ASN H H 1 7.636 0.004 . 1 . 344 . . 101 ASN H . 18008 1 389 . 1 1 37 37 ASN HA H 1 4.783 0.001 . 1 . 345 . . 101 ASN HA . 18008 1 390 . 1 1 37 37 ASN CB C 13 39.701 0.075 . 1 . 346 . . 101 ASN CB . 18008 1 391 . 1 1 37 37 ASN HB2 H 1 2.390 0.020 . 2 . 347 . . 101 ASN HB2 . 18008 1 392 . 1 1 37 37 ASN HB3 H 1 2.684 0.020 . 2 . 348 . . 101 ASN HB3 . 18008 1 393 . 1 1 37 37 ASN ND2 N 15 117.224 0.048 . 1 . 349 . . 101 ASN ND2 . 18008 1 394 . 1 1 37 37 ASN HD21 H 1 8.617 0.004 . 1 . 350 . . 101 ASN HD21 . 18008 1 395 . 1 1 37 37 ASN HD22 H 1 6.912 0.001 . 1 . 351 . . 101 ASN HD22 . 18008 1 396 . 1 1 38 38 GLY N N 15 110.283 0.020 . 1 . 352 . . 102 GLY N . 18008 1 397 . 1 1 38 38 GLY H H 1 8.076 0.020 . 1 . 353 . . 102 GLY H . 18008 1 398 . 1 1 38 38 GLY CA C 13 47.255 0.001 . 1 . 354 . . 102 GLY CA . 18008 1 399 . 1 1 38 38 GLY HA2 H 1 4.011 0.001 . 1 . 355 . . 102 GLY HA2 . 18008 1 400 . 1 1 38 38 GLY HA3 H 1 4.011 0.001 . 1 . 610 . . 102 GLY HA3 . 18008 1 401 . 1 1 39 39 THR N N 15 110.377 0.159 . 1 . 356 . . 103 THR N . 18008 1 402 . 1 1 39 39 THR H H 1 8.096 0.008 . 1 . 357 . . 103 THR H . 18008 1 403 . 1 1 39 39 THR CA C 13 59.729 0.034 . 1 . 358 . . 103 THR CA . 18008 1 404 . 1 1 39 39 THR HA H 1 4.914 0.020 . 1 . 359 . . 103 THR HA . 18008 1 405 . 1 1 39 39 THR CB C 13 72.673 0.006 . 1 . 360 . . 103 THR CB . 18008 1 406 . 1 1 39 39 THR HB H 1 3.902 0.003 . 1 . 361 . . 103 THR HB . 18008 1 407 . 1 1 39 39 THR HG21 H 1 0.825 0.020 . 1 . 362 . . 103 THR HG21 . 18008 1 408 . 1 1 39 39 THR HG22 H 1 0.825 0.020 . 1 . 362 . . 103 THR HG22 . 18008 1 409 . 1 1 39 39 THR HG23 H 1 0.825 0.020 . 1 . 362 . . 103 THR HG23 . 18008 1 410 . 1 1 39 39 THR CG2 C 13 21.062 0.010 . 1 . 363 . . 103 THR CG2 . 18008 1 411 . 1 1 40 40 ALA N N 15 120.370 0.076 . 1 . 364 . . 104 ALA N . 18008 1 412 . 1 1 40 40 ALA H H 1 9.080 0.005 . 1 . 365 . . 104 ALA H . 18008 1 413 . 1 1 40 40 ALA CA C 13 50.117 0.138 . 1 . 366 . . 104 ALA CA . 18008 1 414 . 1 1 40 40 ALA HA H 1 5.035 0.020 . 1 . 367 . . 104 ALA HA . 18008 1 415 . 1 1 40 40 ALA HB1 H 1 1.018 0.020 . 1 . 368 . . 104 ALA HB1 . 18008 1 416 . 1 1 40 40 ALA HB2 H 1 1.018 0.020 . 1 . 368 . . 104 ALA HB2 . 18008 1 417 . 1 1 40 40 ALA HB3 H 1 1.018 0.020 . 1 . 368 . . 104 ALA HB3 . 18008 1 418 . 1 1 40 40 ALA CB C 13 22.724 0.005 . 1 . 369 . . 104 ALA CB . 18008 1 419 . 1 1 41 41 ALA N N 15 124.722 0.018 . 1 . 370 . . 105 ALA N . 18008 1 420 . 1 1 41 41 ALA H H 1 8.636 0.005 . 1 . 371 . . 105 ALA H . 18008 1 421 . 1 1 41 41 ALA CA C 13 50.896 0.008 . 1 . 372 . . 105 ALA CA . 18008 1 422 . 1 1 41 41 ALA HA H 1 5.040 0.020 . 1 . 373 . . 105 ALA HA . 18008 1 423 . 1 1 41 41 ALA HB1 H 1 1.301 0.020 . 1 . 374 . . 105 ALA HB1 . 18008 1 424 . 1 1 41 41 ALA HB2 H 1 1.301 0.020 . 1 . 374 . . 105 ALA HB2 . 18008 1 425 . 1 1 41 41 ALA HB3 H 1 1.301 0.020 . 1 . 374 . . 105 ALA HB3 . 18008 1 426 . 1 1 41 41 ALA CB C 13 19.430 0.002 . 1 . 375 . . 105 ALA CB . 18008 1 427 . 1 1 42 42 ILE N N 15 117.829 0.063 . 1 . 376 . . 106 ILE N . 18008 1 428 . 1 1 42 42 ILE H H 1 8.908 0.008 . 1 . 377 . . 106 ILE H . 18008 1 429 . 1 1 42 42 ILE CA C 13 58.082 0.010 . 1 . 378 . . 106 ILE CA . 18008 1 430 . 1 1 42 42 ILE HA H 1 5.248 0.017 . 1 . 379 . . 106 ILE HA . 18008 1 431 . 1 1 42 42 ILE CB C 13 41.617 0.118 . 1 . 380 . . 106 ILE CB . 18008 1 432 . 1 1 42 42 ILE HB H 1 1.180 0.005 . 1 . 381 . . 106 ILE HB . 18008 1 433 . 1 1 42 42 ILE HG21 H 1 0.408 0.009 . 1 . 382 . . 106 ILE HG21 . 18008 1 434 . 1 1 42 42 ILE HG22 H 1 0.408 0.009 . 1 . 382 . . 106 ILE HG22 . 18008 1 435 . 1 1 42 42 ILE HG23 H 1 0.408 0.009 . 1 . 382 . . 106 ILE HG23 . 18008 1 436 . 1 1 42 42 ILE CG2 C 13 18.866 0.109 . 1 . 383 . . 106 ILE CG2 . 18008 1 437 . 1 1 42 42 ILE CG1 C 13 25.157 0.122 . 1 . 384 . . 106 ILE CG1 . 18008 1 438 . 1 1 42 42 ILE HG12 H 1 0.653 0.009 . 2 . 385 . . 106 ILE HG12 . 18008 1 439 . 1 1 42 42 ILE HG13 H 1 0.869 0.022 . 2 . 386 . . 106 ILE HG13 . 18008 1 440 . 1 1 42 42 ILE HD11 H 1 -0.003 0.004 . 1 . 387 . . 106 ILE HD11 . 18008 1 441 . 1 1 42 42 ILE HD12 H 1 -0.003 0.004 . 1 . 387 . . 106 ILE HD12 . 18008 1 442 . 1 1 42 42 ILE HD13 H 1 -0.003 0.004 . 1 . 387 . . 106 ILE HD13 . 18008 1 443 . 1 1 42 42 ILE CD1 C 13 14.337 0.062 . 1 . 388 . . 106 ILE CD1 . 18008 1 444 . 1 1 43 43 THR N N 15 114.686 0.015 . 1 . 389 . . 107 THR N . 18008 1 445 . 1 1 43 43 THR H H 1 8.276 0.016 . 1 . 390 . . 107 THR H . 18008 1 446 . 1 1 43 43 THR CA C 13 60.133 0.055 . 1 . 391 . . 107 THR CA . 18008 1 447 . 1 1 43 43 THR HA H 1 4.831 0.013 . 1 . 392 . . 107 THR HA . 18008 1 448 . 1 1 43 43 THR CB C 13 70.634 0.014 . 1 . 393 . . 107 THR CB . 18008 1 449 . 1 1 43 43 THR HB H 1 3.748 0.007 . 1 . 394 . . 107 THR HB . 18008 1 450 . 1 1 43 43 THR HG21 H 1 0.973 0.020 . 1 . 395 . . 107 THR HG21 . 18008 1 451 . 1 1 43 43 THR HG22 H 1 0.973 0.020 . 1 . 395 . . 107 THR HG22 . 18008 1 452 . 1 1 43 43 THR HG23 H 1 0.973 0.020 . 1 . 395 . . 107 THR HG23 . 18008 1 453 . 1 1 43 43 THR CG2 C 13 22.070 0.088 . 1 . 396 . . 107 THR CG2 . 18008 1 454 . 1 1 44 44 PHE N N 15 125.769 0.026 . 1 . 397 . . 108 PHE N . 18008 1 455 . 1 1 44 44 PHE H H 1 8.686 0.019 . 1 . 398 . . 108 PHE H . 18008 1 456 . 1 1 44 44 PHE CA C 13 59.823 0.104 . 1 . 399 . . 108 PHE CA . 18008 1 457 . 1 1 44 44 PHE HA H 1 4.479 0.001 . 1 . 400 . . 108 PHE HA . 18008 1 458 . 1 1 44 44 PHE CB C 13 39.500 0.033 . 1 . 401 . . 108 PHE CB . 18008 1 459 . 1 1 44 44 PHE HB2 H 1 2.768 0.006 . 2 . 402 . . 108 PHE HB2 . 18008 1 460 . 1 1 44 44 PHE HB3 H 1 3.000 0.001 . 2 . 403 . . 108 PHE HB3 . 18008 1 461 . 1 1 44 44 PHE HD1 H 1 7.085 0.014 . 3 . 404 . . 108 PHE HD1 . 18008 1 462 . 1 1 44 44 PHE HD2 H 1 7.085 0.014 . 3 . 404 . . 108 PHE HD2 . 18008 1 463 . 1 1 44 44 PHE HE1 H 1 7.333 0.008 . 3 . 405 . . 108 PHE HE1 . 18008 1 464 . 1 1 44 44 PHE HE2 H 1 7.333 0.008 . 3 . 405 . . 108 PHE HE2 . 18008 1 465 . 1 1 44 44 PHE CE1 C 13 131.868 0.175 . 3 . 406 . . 108 PHE CE1 . 18008 1 466 . 1 1 44 44 PHE CE2 C 13 131.868 0.175 . 3 . 406 . . 108 PHE CE2 . 18008 1 467 . 1 1 44 44 PHE CZ C 13 130.095 0.007 . 1 . 407 . . 108 PHE CZ . 18008 1 468 . 1 1 44 44 PHE HZ H 1 7.210 0.005 . 1 . 408 . . 108 PHE HZ . 18008 1 469 . 1 1 44 44 PHE CD1 C 13 131.476 0.241 . 3 . 409 . . 108 PHE CD1 . 18008 1 470 . 1 1 44 44 PHE CD2 C 13 131.476 0.241 . 3 . 409 . . 108 PHE CD2 . 18008 1 471 . 1 1 45 45 ALA N N 15 129.666 0.009 . 1 . 410 . . 109 ALA N . 18008 1 472 . 1 1 45 45 ALA H H 1 8.732 0.005 . 1 . 411 . . 109 ALA H . 18008 1 473 . 1 1 45 45 ALA CA C 13 53.302 0.029 . 1 . 412 . . 109 ALA CA . 18008 1 474 . 1 1 45 45 ALA HA H 1 4.164 0.020 . 1 . 413 . . 109 ALA HA . 18008 1 475 . 1 1 45 45 ALA HB1 H 1 1.323 0.002 . 1 . 414 . . 109 ALA HB1 . 18008 1 476 . 1 1 45 45 ALA HB2 H 1 1.323 0.002 . 1 . 414 . . 109 ALA HB2 . 18008 1 477 . 1 1 45 45 ALA HB3 H 1 1.323 0.002 . 1 . 414 . . 109 ALA HB3 . 18008 1 478 . 1 1 45 45 ALA CB C 13 18.429 0.012 . 1 . 415 . . 109 ALA CB . 18008 1 479 . 1 1 46 46 GLY N N 15 113.291 0.019 . 1 . 416 . . 110 GLY N . 18008 1 480 . 1 1 46 46 GLY H H 1 8.991 0.003 . 1 . 417 . . 110 GLY H . 18008 1 481 . 1 1 46 46 GLY CA C 13 46.133 0.095 . 1 . 418 . . 110 GLY CA . 18008 1 482 . 1 1 46 46 GLY HA2 H 1 3.332 0.020 . 2 . 419 . . 110 GLY HA2 . 18008 1 483 . 1 1 46 46 GLY HA3 H 1 3.964 0.020 . 2 . 420 . . 110 GLY HA3 . 18008 1 484 . 1 1 47 47 TYR N N 15 120.234 0.030 . 1 . 421 . . 111 TYR N . 18008 1 485 . 1 1 47 47 TYR H H 1 7.762 0.003 . 1 . 422 . . 111 TYR H . 18008 1 486 . 1 1 47 47 TYR CA C 13 59.569 0.033 . 1 . 423 . . 111 TYR CA . 18008 1 487 . 1 1 47 47 TYR HA H 1 4.221 0.003 . 1 . 424 . . 111 TYR HA . 18008 1 488 . 1 1 47 47 TYR CB C 13 40.879 0.033 . 1 . 425 . . 111 TYR CB . 18008 1 489 . 1 1 47 47 TYR HB2 H 1 2.298 0.001 . 2 . 426 . . 111 TYR HB2 . 18008 1 490 . 1 1 47 47 TYR HB3 H 1 3.053 0.001 . 2 . 427 . . 111 TYR HB3 . 18008 1 491 . 1 1 47 47 TYR HD1 H 1 6.842 0.020 . 3 . 428 . . 111 TYR HD1 . 18008 1 492 . 1 1 47 47 TYR HD2 H 1 6.842 0.020 . 3 . 428 . . 111 TYR HD2 . 18008 1 493 . 1 1 47 47 TYR HE1 H 1 6.655 0.003 . 3 . 429 . . 111 TYR HE1 . 18008 1 494 . 1 1 47 47 TYR HE2 H 1 6.655 0.003 . 3 . 429 . . 111 TYR HE2 . 18008 1 495 . 1 1 47 47 TYR CD1 C 13 132.785 0.090 . 3 . 430 . . 111 TYR CD1 . 18008 1 496 . 1 1 47 47 TYR CD2 C 13 132.785 0.090 . 3 . 430 . . 111 TYR CD2 . 18008 1 497 . 1 1 47 47 TYR CE1 C 13 118.246 0.083 . 3 . 431 . . 111 TYR CE1 . 18008 1 498 . 1 1 47 47 TYR CE2 C 13 118.246 0.083 . 3 . 431 . . 111 TYR CE2 . 18008 1 499 . 1 1 48 48 GLY N N 15 104.189 0.017 . 1 . 432 . . 112 GLY N . 18008 1 500 . 1 1 48 48 GLY H H 1 8.154 0.002 . 1 . 433 . . 112 GLY H . 18008 1 501 . 1 1 48 48 GLY CA C 13 45.882 0.032 . 1 . 434 . . 112 GLY CA . 18008 1 502 . 1 1 48 48 GLY HA2 H 1 3.759 0.020 . 2 . 435 . . 112 GLY HA2 . 18008 1 503 . 1 1 48 48 GLY HA3 H 1 4.022 0.020 . 2 . 436 . . 112 GLY HA3 . 18008 1 504 . 1 1 49 49 ASN N N 15 116.136 0.052 . 1 . 437 . . 113 ASN N . 18008 1 505 . 1 1 49 49 ASN H H 1 8.082 0.004 . 1 . 438 . . 113 ASN H . 18008 1 506 . 1 1 49 49 ASN CA C 13 53.514 0.024 . 1 . 439 . . 113 ASN CA . 18008 1 507 . 1 1 49 49 ASN HA H 1 4.729 0.005 . 1 . 440 . . 113 ASN HA . 18008 1 508 . 1 1 49 49 ASN CB C 13 38.562 0.108 . 1 . 441 . . 113 ASN CB . 18008 1 509 . 1 1 49 49 ASN HB2 H 1 2.687 0.020 . 2 . 442 . . 113 ASN HB2 . 18008 1 510 . 1 1 49 49 ASN HB3 H 1 2.736 0.020 . 2 . 443 . . 113 ASN HB3 . 18008 1 511 . 1 1 49 49 ASN ND2 N 15 114.406 0.087 . 1 . 444 . . 113 ASN ND2 . 18008 1 512 . 1 1 49 49 ASN HD21 H 1 8.194 0.020 . 1 . 445 . . 113 ASN HD21 . 18008 1 513 . 1 1 49 49 ASN HD22 H 1 5.452 0.007 . 1 . 446 . . 113 ASN HD22 . 18008 1 514 . 1 1 50 50 ALA N N 15 124.537 0.060 . 1 . 447 . . 114 ALA N . 18008 1 515 . 1 1 50 50 ALA H H 1 8.593 0.006 . 1 . 448 . . 114 ALA H . 18008 1 516 . 1 1 50 50 ALA CA C 13 51.027 0.002 . 1 . 449 . . 114 ALA CA . 18008 1 517 . 1 1 50 50 ALA HA H 1 5.460 0.002 . 1 . 450 . . 114 ALA HA . 18008 1 518 . 1 1 50 50 ALA HB1 H 1 1.361 0.020 . 1 . 451 . . 114 ALA HB1 . 18008 1 519 . 1 1 50 50 ALA HB2 H 1 1.361 0.020 . 1 . 451 . . 114 ALA HB2 . 18008 1 520 . 1 1 50 50 ALA HB3 H 1 1.361 0.020 . 1 . 451 . . 114 ALA HB3 . 18008 1 521 . 1 1 50 50 ALA CB C 13 22.021 0.007 . 1 . 452 . . 114 ALA CB . 18008 1 522 . 1 1 51 51 GLU N N 15 119.343 0.028 . 1 . 453 . . 115 GLU N . 18008 1 523 . 1 1 51 51 GLU H H 1 8.607 0.025 . 1 . 454 . . 115 GLU H . 18008 1 524 . 1 1 51 51 GLU CA C 13 55.484 0.200 . 1 . 455 . . 115 GLU CA . 18008 1 525 . 1 1 51 51 GLU HA H 1 4.753 0.002 . 1 . 456 . . 115 GLU HA . 18008 1 526 . 1 1 51 51 GLU CB C 13 34.202 0.063 . 1 . 457 . . 115 GLU CB . 18008 1 527 . 1 1 51 51 GLU HB2 H 1 1.998 0.017 . 2 . 458 . . 115 GLU HB2 . 18008 1 528 . 1 1 51 51 GLU HB3 H 1 2.153 0.020 . 2 . 459 . . 115 GLU HB3 . 18008 1 529 . 1 1 51 51 GLU CG C 13 36.124 0.114 . 1 . 460 . . 115 GLU CG . 18008 1 530 . 1 1 51 51 GLU HG2 H 1 2.397 0.005 . 2 . 461 . . 115 GLU HG2 . 18008 1 531 . 1 1 51 51 GLU HG3 H 1 2.429 0.009 . 2 . 462 . . 115 GLU HG3 . 18008 1 532 . 1 1 52 52 VAL N N 15 123.001 0.017 . 1 . 463 . . 116 VAL N . 18008 1 533 . 1 1 52 52 VAL H H 1 8.517 0.012 . 1 . 464 . . 116 VAL H . 18008 1 534 . 1 1 52 52 VAL CA C 13 61.993 0.040 . 1 . 465 . . 116 VAL CA . 18008 1 535 . 1 1 52 52 VAL HA H 1 4.913 0.002 . 1 . 466 . . 116 VAL HA . 18008 1 536 . 1 1 52 52 VAL CB C 13 32.638 0.067 . 1 . 467 . . 116 VAL CB . 18008 1 537 . 1 1 52 52 VAL HB H 1 1.871 0.020 . 1 . 468 . . 116 VAL HB . 18008 1 538 . 1 1 52 52 VAL HG11 H 1 0.798 0.003 . 2 . 469 . . 116 VAL HG11 . 18008 1 539 . 1 1 52 52 VAL HG12 H 1 0.798 0.003 . 2 . 469 . . 116 VAL HG12 . 18008 1 540 . 1 1 52 52 VAL HG13 H 1 0.798 0.003 . 2 . 469 . . 116 VAL HG13 . 18008 1 541 . 1 1 52 52 VAL HG21 H 1 0.900 0.020 . 2 . 470 . . 116 VAL HG21 . 18008 1 542 . 1 1 52 52 VAL HG22 H 1 0.900 0.020 . 2 . 470 . . 116 VAL HG22 . 18008 1 543 . 1 1 52 52 VAL HG23 H 1 0.900 0.020 . 2 . 470 . . 116 VAL HG23 . 18008 1 544 . 1 1 52 52 VAL CG1 C 13 21.038 0.015 . 2 . 471 . . 116 VAL CG1 . 18008 1 545 . 1 1 52 52 VAL CG2 C 13 21.436 0.032 . 2 . 472 . . 116 VAL CG2 . 18008 1 546 . 1 1 53 53 THR N N 15 124.922 0.022 . 1 . 473 . . 117 THR N . 18008 1 547 . 1 1 53 53 THR H H 1 9.182 0.007 . 1 . 474 . . 117 THR H . 18008 1 548 . 1 1 53 53 THR CA C 13 58.269 0.057 . 1 . 475 . . 117 THR CA . 18008 1 549 . 1 1 53 53 THR HA H 1 5.183 0.003 . 1 . 476 . . 117 THR HA . 18008 1 550 . 1 1 53 53 THR CB C 13 73.527 0.022 . 1 . 477 . . 117 THR CB . 18008 1 551 . 1 1 53 53 THR HB H 1 3.801 0.013 . 1 . 478 . . 117 THR HB . 18008 1 552 . 1 1 53 53 THR HG21 H 1 1.045 0.003 . 1 . 479 . . 117 THR HG21 . 18008 1 553 . 1 1 53 53 THR HG22 H 1 1.045 0.003 . 1 . 479 . . 117 THR HG22 . 18008 1 554 . 1 1 53 53 THR HG23 H 1 1.045 0.003 . 1 . 479 . . 117 THR HG23 . 18008 1 555 . 1 1 53 53 THR CG2 C 13 20.048 0.013 . 1 . 480 . . 117 THR CG2 . 18008 1 556 . 1 1 54 54 PRO CD C 13 52.288 0.027 . 1 . 481 . . 118 PRO CD . 18008 1 557 . 1 1 54 54 PRO CA C 13 63.364 0.094 . 1 . 482 . . 118 PRO CA . 18008 1 558 . 1 1 54 54 PRO HA H 1 4.597 0.001 . 1 . 483 . . 118 PRO HA . 18008 1 559 . 1 1 54 54 PRO CB C 13 32.255 0.068 . 1 . 484 . . 118 PRO CB . 18008 1 560 . 1 1 54 54 PRO HB2 H 1 1.758 0.009 . 2 . 485 . . 118 PRO HB2 . 18008 1 561 . 1 1 54 54 PRO HB3 H 1 2.505 0.008 . 2 . 486 . . 118 PRO HB3 . 18008 1 562 . 1 1 54 54 PRO CG C 13 28.050 0.061 . 1 . 487 . . 118 PRO CG . 18008 1 563 . 1 1 54 54 PRO HG2 H 1 1.929 0.017 . 2 . 488 . . 118 PRO HG2 . 18008 1 564 . 1 1 54 54 PRO HG3 H 1 2.074 0.001 . 2 . 489 . . 118 PRO HG3 . 18008 1 565 . 1 1 54 54 PRO HD2 H 1 3.782 0.011 . 2 . 490 . . 118 PRO HD2 . 18008 1 566 . 1 1 54 54 PRO HD3 H 1 3.947 0.006 . 2 . 491 . . 118 PRO HD3 . 18008 1 567 . 1 1 55 55 LEU N N 15 125.929 0.026 . 1 . 492 . . 119 LEU N . 18008 1 568 . 1 1 55 55 LEU H H 1 8.589 0.006 . 1 . 493 . . 119 LEU H . 18008 1 569 . 1 1 55 55 LEU CA C 13 57.786 0.029 . 1 . 494 . . 119 LEU CA . 18008 1 570 . 1 1 55 55 LEU HA H 1 3.657 0.002 . 1 . 495 . . 119 LEU HA . 18008 1 571 . 1 1 55 55 LEU CB C 13 42.362 0.047 . 1 . 496 . . 119 LEU CB . 18008 1 572 . 1 1 55 55 LEU HB2 H 1 1.451 0.005 . 2 . 497 . . 119 LEU HB2 . 18008 1 573 . 1 1 55 55 LEU HB3 H 1 1.547 0.004 . 2 . 498 . . 119 LEU HB3 . 18008 1 574 . 1 1 55 55 LEU CG C 13 27.491 0.069 . 1 . 499 . . 119 LEU CG . 18008 1 575 . 1 1 55 55 LEU HG H 1 1.194 0.012 . 1 . 500 . . 119 LEU HG . 18008 1 576 . 1 1 55 55 LEU HD11 H 1 0.776 0.007 . 2 . 501 . . 119 LEU HD11 . 18008 1 577 . 1 1 55 55 LEU HD12 H 1 0.776 0.007 . 2 . 501 . . 119 LEU HD12 . 18008 1 578 . 1 1 55 55 LEU HD13 H 1 0.776 0.007 . 2 . 501 . . 119 LEU HD13 . 18008 1 579 . 1 1 55 55 LEU HD21 H 1 0.640 0.004 . 2 . 502 . . 119 LEU HD21 . 18008 1 580 . 1 1 55 55 LEU HD22 H 1 0.640 0.004 . 2 . 502 . . 119 LEU HD22 . 18008 1 581 . 1 1 55 55 LEU HD23 H 1 0.640 0.004 . 2 . 502 . . 119 LEU HD23 . 18008 1 582 . 1 1 55 55 LEU CD1 C 13 25.352 0.082 . 2 . 503 . . 119 LEU CD1 . 18008 1 583 . 1 1 55 55 LEU CD2 C 13 23.770 0.040 . 2 . 504 . . 119 LEU CD2 . 18008 1 584 . 1 1 56 56 LEU N N 15 115.298 0.011 . 1 . 505 . . 120 LEU N . 18008 1 585 . 1 1 56 56 LEU H H 1 7.921 0.005 . 1 . 506 . . 120 LEU H . 18008 1 586 . 1 1 56 56 LEU CA C 13 56.797 0.123 . 1 . 507 . . 120 LEU CA . 18008 1 587 . 1 1 56 56 LEU HA H 1 4.224 0.002 . 1 . 508 . . 120 LEU HA . 18008 1 588 . 1 1 56 56 LEU CB C 13 42.160 0.110 . 1 . 509 . . 120 LEU CB . 18008 1 589 . 1 1 56 56 LEU HB2 H 1 1.635 0.003 . 1 . 510 . . 120 LEU HB2 . 18008 1 590 . 1 1 56 56 LEU CG C 13 27.093 0.219 . 1 . 511 . . 120 LEU CG . 18008 1 591 . 1 1 56 56 LEU HG H 1 1.768 0.009 . 1 . 512 . . 120 LEU HG . 18008 1 592 . 1 1 56 56 LEU HD11 H 1 0.951 0.006 . 1 . 513 . . 120 LEU HD11 . 18008 1 593 . 1 1 56 56 LEU HD12 H 1 0.951 0.006 . 1 . 513 . . 120 LEU HD12 . 18008 1 594 . 1 1 56 56 LEU HD13 H 1 0.951 0.006 . 1 . 513 . . 120 LEU HD13 . 18008 1 595 . 1 1 56 56 LEU HD21 H 1 0.951 0.006 . 1 . 514 . . 120 LEU HD21 . 18008 1 596 . 1 1 56 56 LEU HD22 H 1 0.951 0.006 . 1 . 514 . . 120 LEU HD22 . 18008 1 597 . 1 1 56 56 LEU HD23 H 1 0.951 0.006 . 1 . 514 . . 120 LEU HD23 . 18008 1 598 . 1 1 56 56 LEU CD1 C 13 24.062 0.092 . 1 . 515 . . 120 LEU CD1 . 18008 1 599 . 1 1 56 56 LEU CD2 C 13 24.062 0.092 . 1 . 516 . . 120 LEU CD2 . 18008 1 600 . 1 1 56 56 LEU HB3 H 1 1.635 0.003 . 1 . 611 . . 120 LEU HB3 . 18008 1 601 . 1 1 57 57 ASN N N 15 115.377 0.030 . 1 . 517 . . 121 ASN N . 18008 1 602 . 1 1 57 57 ASN H H 1 7.643 0.002 . 1 . 518 . . 121 ASN H . 18008 1 603 . 1 1 57 57 ASN CA C 13 52.969 0.200 . 1 . 519 . . 121 ASN CA . 18008 1 604 . 1 1 57 57 ASN HA H 1 4.791 0.006 . 1 . 520 . . 121 ASN HA . 18008 1 605 . 1 1 57 57 ASN CB C 13 38.465 0.081 . 1 . 521 . . 121 ASN CB . 18008 1 606 . 1 1 57 57 ASN HB2 H 1 2.805 0.020 . 2 . 522 . . 121 ASN HB2 . 18008 1 607 . 1 1 57 57 ASN HB3 H 1 3.064 0.001 . 2 . 523 . . 121 ASN HB3 . 18008 1 608 . 1 1 57 57 ASN ND2 N 15 110.267 0.028 . 1 . 524 . . 121 ASN ND2 . 18008 1 609 . 1 1 57 57 ASN HD21 H 1 7.361 0.001 . 1 . 525 . . 121 ASN HD21 . 18008 1 610 . 1 1 57 57 ASN HD22 H 1 6.990 0.008 . 1 . 526 . . 121 ASN HD22 . 18008 1 611 . 1 1 58 58 LEU N N 15 120.180 0.038 . 1 . 527 . . 122 LEU N . 18008 1 612 . 1 1 58 58 LEU H H 1 7.334 0.007 . 1 . 528 . . 122 LEU H . 18008 1 613 . 1 1 58 58 LEU CA C 13 54.656 0.054 . 1 . 529 . . 122 LEU CA . 18008 1 614 . 1 1 58 58 LEU HA H 1 4.553 0.007 . 1 . 530 . . 122 LEU HA . 18008 1 615 . 1 1 58 58 LEU CB C 13 42.433 0.027 . 1 . 531 . . 122 LEU CB . 18008 1 616 . 1 1 58 58 LEU HB2 H 1 0.450 0.004 . 2 . 532 . . 122 LEU HB2 . 18008 1 617 . 1 1 58 58 LEU HB3 H 1 1.550 0.011 . 2 . 533 . . 122 LEU HB3 . 18008 1 618 . 1 1 58 58 LEU CG C 13 25.940 0.044 . 1 . 534 . . 122 LEU CG . 18008 1 619 . 1 1 58 58 LEU HG H 1 1.503 0.020 . 1 . 535 . . 122 LEU HG . 18008 1 620 . 1 1 58 58 LEU HD11 H 1 -0.166 0.001 . 2 . 536 . . 122 LEU HD11 . 18008 1 621 . 1 1 58 58 LEU HD12 H 1 -0.166 0.001 . 2 . 536 . . 122 LEU HD12 . 18008 1 622 . 1 1 58 58 LEU HD13 H 1 -0.166 0.001 . 2 . 536 . . 122 LEU HD13 . 18008 1 623 . 1 1 58 58 LEU HD21 H 1 0.453 0.003 . 2 . 537 . . 122 LEU HD21 . 18008 1 624 . 1 1 58 58 LEU HD22 H 1 0.453 0.003 . 2 . 537 . . 122 LEU HD22 . 18008 1 625 . 1 1 58 58 LEU HD23 H 1 0.453 0.003 . 2 . 537 . . 122 LEU HD23 . 18008 1 626 . 1 1 58 58 LEU CD1 C 13 24.667 0.105 . 2 . 538 . . 122 LEU CD1 . 18008 1 627 . 1 1 58 58 LEU CD2 C 13 23.124 0.022 . 2 . 539 . . 122 LEU CD2 . 18008 1 628 . 1 1 59 59 LYS N N 15 120.859 0.010 . 1 . 540 . . 123 LYS N . 18008 1 629 . 1 1 59 59 LYS H H 1 8.536 0.002 . 1 . 541 . . 123 LYS H . 18008 1 630 . 1 1 59 59 LYS CA C 13 53.184 0.148 . 1 . 542 . . 123 LYS CA . 18008 1 631 . 1 1 59 59 LYS HA H 1 5.187 0.004 . 1 . 543 . . 123 LYS HA . 18008 1 632 . 1 1 59 59 LYS CB C 13 34.578 0.057 . 1 . 544 . . 123 LYS CB . 18008 1 633 . 1 1 59 59 LYS HB2 H 1 1.658 0.012 . 2 . 545 . . 123 LYS HB2 . 18008 1 634 . 1 1 59 59 LYS HB3 H 1 1.952 0.015 . 2 . 546 . . 123 LYS HB3 . 18008 1 635 . 1 1 59 59 LYS CG C 13 24.734 0.027 . 1 . 547 . . 123 LYS CG . 18008 1 636 . 1 1 59 59 LYS HG2 H 1 1.464 0.020 . 1 . 548 . . 123 LYS HG2 . 18008 1 637 . 1 1 59 59 LYS HD2 H 1 1.683 0.020 . 1 . 549 . . 123 LYS HD2 . 18008 1 638 . 1 1 59 59 LYS CE C 13 42.282 0.145 . 1 . 550 . . 123 LYS CE . 18008 1 639 . 1 1 59 59 LYS HE2 H 1 2.955 0.020 . 1 . 551 . . 123 LYS HE2 . 18008 1 640 . 1 1 59 59 LYS HD3 H 1 1.683 0.020 . 1 . 612 . . 123 LYS HD3 . 18008 1 641 . 1 1 59 59 LYS HE3 H 1 2.955 0.020 . 1 . 613 . . 123 LYS HE3 . 18008 1 642 . 1 1 59 59 LYS HG3 H 1 1.464 0.020 . 1 . 614 . . 123 LYS HG3 . 18008 1 643 . 1 1 60 60 PRO CD C 13 50.770 0.056 . 1 . 552 . . 124 PRO CD . 18008 1 644 . 1 1 60 60 PRO CA C 13 62.806 0.166 . 1 . 553 . . 124 PRO CA . 18008 1 645 . 1 1 60 60 PRO HA H 1 4.896 0.007 . 1 . 554 . . 124 PRO HA . 18008 1 646 . 1 1 60 60 PRO CB C 13 32.338 0.026 . 1 . 555 . . 124 PRO CB . 18008 1 647 . 1 1 60 60 PRO HB2 H 1 1.825 0.001 . 2 . 556 . . 124 PRO HB2 . 18008 1 648 . 1 1 60 60 PRO HB3 H 1 2.196 0.010 . 2 . 557 . . 124 PRO HB3 . 18008 1 649 . 1 1 60 60 PRO CG C 13 27.569 0.057 . 1 . 558 . . 124 PRO CG . 18008 1 650 . 1 1 60 60 PRO HG2 H 1 1.657 0.002 . 2 . 559 . . 124 PRO HG2 . 18008 1 651 . 1 1 60 60 PRO HG3 H 1 1.949 0.009 . 2 . 560 . . 124 PRO HG3 . 18008 1 652 . 1 1 60 60 PRO HD2 H 1 3.690 0.020 . 2 . 561 . . 124 PRO HD2 . 18008 1 653 . 1 1 60 60 PRO HD3 H 1 3.740 0.020 . 2 . 562 . . 124 PRO HD3 . 18008 1 654 . 1 1 61 61 VAL N N 15 118.631 0.071 . 1 . 563 . . 125 VAL N . 18008 1 655 . 1 1 61 61 VAL H H 1 8.526 0.007 . 1 . 564 . . 125 VAL H . 18008 1 656 . 1 1 61 61 VAL CA C 13 62.962 0.014 . 1 . 565 . . 125 VAL CA . 18008 1 657 . 1 1 61 61 VAL HA H 1 3.901 0.001 . 1 . 566 . . 125 VAL HA . 18008 1 658 . 1 1 61 61 VAL CB C 13 32.242 0.021 . 1 . 567 . . 125 VAL CB . 18008 1 659 . 1 1 61 61 VAL HB H 1 2.005 0.020 . 1 . 568 . . 125 VAL HB . 18008 1 660 . 1 1 61 61 VAL HG11 H 1 0.891 0.008 . 1 . 569 . . 125 VAL HG11 . 18008 1 661 . 1 1 61 61 VAL HG12 H 1 0.891 0.008 . 1 . 569 . . 125 VAL HG12 . 18008 1 662 . 1 1 61 61 VAL HG13 H 1 0.891 0.008 . 1 . 569 . . 125 VAL HG13 . 18008 1 663 . 1 1 61 61 VAL HG21 H 1 0.891 0.008 . 1 . 570 . . 125 VAL HG21 . 18008 1 664 . 1 1 61 61 VAL HG22 H 1 0.891 0.008 . 1 . 570 . . 125 VAL HG22 . 18008 1 665 . 1 1 61 61 VAL HG23 H 1 0.891 0.008 . 1 . 570 . . 125 VAL HG23 . 18008 1 666 . 1 1 61 61 VAL CG1 C 13 21.323 0.111 . 1 . 571 . . 125 VAL CG1 . 18008 1 667 . 1 1 61 61 VAL CG2 C 13 21.323 0.111 . 1 . 572 . . 125 VAL CG2 . 18008 1 668 . 1 1 62 62 GLU N N 15 124.366 0.008 . 1 . 573 . . 126 GLU N . 18008 1 669 . 1 1 62 62 GLU H H 1 8.388 0.004 . 1 . 574 . . 126 GLU H . 18008 1 670 . 1 1 62 62 GLU CA C 13 56.237 0.110 . 1 . 575 . . 126 GLU CA . 18008 1 671 . 1 1 62 62 GLU HA H 1 4.313 0.007 . 1 . 576 . . 126 GLU HA . 18008 1 672 . 1 1 62 62 GLU CB C 13 30.566 0.132 . 1 . 577 . . 126 GLU CB . 18008 1 673 . 1 1 62 62 GLU HB2 H 1 1.890 0.011 . 2 . 578 . . 126 GLU HB2 . 18008 1 674 . 1 1 62 62 GLU HB3 H 1 2.022 0.016 . 2 . 579 . . 126 GLU HB3 . 18008 1 675 . 1 1 62 62 GLU CG C 13 36.273 0.004 . 1 . 580 . . 126 GLU CG . 18008 1 676 . 1 1 62 62 GLU HG2 H 1 2.212 0.006 . 1 . 581 . . 126 GLU HG2 . 18008 1 677 . 1 1 62 62 GLU HG3 H 1 2.212 0.006 . 1 . 615 . . 126 GLU HG3 . 18008 1 678 . 1 1 63 63 GLU N N 15 122.935 0.047 . 1 . 582 . . 127 GLU N . 18008 1 679 . 1 1 63 63 GLU H H 1 8.440 0.020 . 1 . 583 . . 127 GLU H . 18008 1 680 . 1 1 63 63 GLU CA C 13 56.564 0.200 . 1 . 584 . . 127 GLU CA . 18008 1 681 . 1 1 63 63 GLU HA H 1 4.289 0.020 . 1 . 585 . . 127 GLU HA . 18008 1 682 . 1 1 63 63 GLU HB2 H 1 1.894 0.002 . 2 . 586 . . 127 GLU HB2 . 18008 1 683 . 1 1 63 63 GLU HB3 H 1 2.031 0.002 . 2 . 587 . . 127 GLU HB3 . 18008 1 684 . 1 1 63 63 GLU HG2 H 1 2.223 0.001 . 1 . 588 . . 127 GLU HG2 . 18008 1 685 . 1 1 63 63 GLU HG3 H 1 2.223 0.001 . 1 . 616 . . 127 GLU HG3 . 18008 1 686 . 1 1 64 64 GLY N N 15 116.428 0.099 . 1 . 589 . . 128 GLY N . 18008 1 687 . 1 1 64 64 GLY H H 1 8.057 0.020 . 1 . 590 . . 128 GLY H . 18008 1 688 . 1 1 64 64 GLY HA2 H 1 3.731 0.007 . 1 . 591 . . 128 GLY HA2 . 18008 1 689 . 1 1 64 64 GLY HA3 H 1 3.731 0.007 . 1 . 617 . . 128 GLY HA3 . 18008 1 690 . 2 2 1 1 DA2 HA H 1 3.740 0.005 . 1 . 592 . . 1129 DA2 HCA . 18008 1 691 . 2 2 1 1 DA2 HB3 H 1 1.867 0.006 . 1 . 593 . . 1129 DA2 HCB1 . 18008 1 692 . 2 2 1 1 DA2 HG3 H 1 1.634 0.037 . 1 . 594 . . 1129 DA2 HCG1 . 18008 1 693 . 2 2 1 1 DA2 HD3 H 1 3.178 0.020 . 1 . 595 . . 1129 DA2 HCD1 . 18008 1 694 . 2 2 1 1 DA2 HQ11 H 1 2.620 0.020 . 1 . 596 . . 1129 DA2 HC11 . 18008 1 695 . 2 2 1 1 DA2 HQ12 H 1 2.620 0.020 . 1 . 596 . . 1129 DA2 HC12 . 18008 1 696 . 2 2 1 1 DA2 HQ13 H 1 2.620 0.020 . 1 . 596 . . 1129 DA2 HC13 . 18008 1 697 . 2 2 1 1 DA2 HQ21 H 1 2.620 0.020 . 1 . 597 . . 1129 DA2 HC21 . 18008 1 698 . 2 2 1 1 DA2 HQ22 H 1 2.620 0.020 . 1 . 597 . . 1129 DA2 HC22 . 18008 1 699 . 2 2 1 1 DA2 HQ23 H 1 2.620 0.020 . 1 . 597 . . 1129 DA2 HC23 . 18008 1 700 . 2 2 1 1 DA2 HB2 H 1 1.867 0.006 . 1 . 618 . . 1129 DA2 HCB2 . 18008 1 701 . 2 2 1 1 DA2 HD2 H 1 3.178 0.020 . 1 . 619 . . 1129 DA2 HCD2 . 18008 1 702 . 2 2 1 1 DA2 HG2 H 1 1.634 0.037 . 1 . 620 . . 1129 DA2 HCG2 . 18008 1 stop_ save_