data_30284 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30284 _Entry.Title ; Backbone structure of the Yersinia pestis outer membrane protein Ail in phospholipid bilayer nanodisc ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-04-19 _Entry.Accession_date 2017-04-19 _Entry.Last_release_date 2017-05-08 _Entry.Original_release_date 2017-05-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 S. Dutta S. K. . . 30284 2 Y. Yong Y. . . . 30284 3 F. Marassi F. M. . . 30284 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Adhesion invasion locus' . 30284 Nanodisc . 30284 beta-barrel . 30284 'membrane protein' . 30284 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30284 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 94 30284 '15N chemical shifts' 91 30284 '1H chemical shifts' 91 30284 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 . . 2018-08-03 2017-04-19 update BMRB 'update entry citation' 30284 1 . . 2017-05-15 2017-04-19 original author 'original release' 30284 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5VJ8 'BMRB Entry Tracking System' 30284 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30284 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28726410 _Citation.Full_citation . _Citation.Title ; Structural Insights into the Yersinia pestis Outer Membrane Protein Ail in Lipid Bilayers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. B' _Citation.Journal_name_full 'The journal of physical chemistry. B' _Citation.Journal_volume 121 _Citation.Journal_issue 32 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5207 _Citation.Journal_CSD 0353 _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 7561 _Citation.Page_last 7570 _Citation.Year 2017 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Dutta S. K. . . 30284 1 2 Y. Yong Y. . . . 30284 1 3 F. Marassi F. M. . . 30284 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30284 _Assembly.ID 1 _Assembly.Name 'Adhesion invasion locus' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30284 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30284 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; EGESSISIGYAQSRVKEDGY KLDKNPRGFNLKYRYEFNND WGVIGSFAQTRRGFEESVDG FKLIDGDFKYYSVTAGPVFR INEYVSLYGLLGAGHGKAKF SSIFGQSESRSKTSLAYGAG LQFNPHPNFVIDASYEYSKL DDVKVGTWMLGAGYRF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 156 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17492.400 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Attachment protein' na 30284 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 . GLU . 30284 1 2 . GLY . 30284 1 3 . GLU . 30284 1 4 . SER . 30284 1 5 . SER . 30284 1 6 . ILE . 30284 1 7 . SER . 30284 1 8 . ILE . 30284 1 9 . GLY . 30284 1 10 . TYR . 30284 1 11 . ALA . 30284 1 12 . GLN . 30284 1 13 . SER . 30284 1 14 . ARG . 30284 1 15 . VAL . 30284 1 16 . LYS . 30284 1 17 . GLU . 30284 1 18 . ASP . 30284 1 19 . GLY . 30284 1 20 . TYR . 30284 1 21 . LYS . 30284 1 22 . LEU . 30284 1 23 . ASP . 30284 1 24 . LYS . 30284 1 25 . ASN . 30284 1 26 . PRO . 30284 1 27 . ARG . 30284 1 28 . GLY . 30284 1 29 . PHE . 30284 1 30 . ASN . 30284 1 31 . LEU . 30284 1 32 . LYS . 30284 1 33 . TYR . 30284 1 34 . ARG . 30284 1 35 . TYR . 30284 1 36 . GLU . 30284 1 37 . PHE . 30284 1 38 . ASN . 30284 1 39 . ASN . 30284 1 40 . ASP . 30284 1 41 . TRP . 30284 1 42 . GLY . 30284 1 43 . VAL . 30284 1 44 . ILE . 30284 1 45 . GLY . 30284 1 46 . SER . 30284 1 47 . PHE . 30284 1 48 . ALA . 30284 1 49 . GLN . 30284 1 50 . THR . 30284 1 51 . ARG . 30284 1 52 . ARG . 30284 1 53 . GLY . 30284 1 54 . PHE . 30284 1 55 . GLU . 30284 1 56 . GLU . 30284 1 57 . SER . 30284 1 58 . VAL . 30284 1 59 . ASP . 30284 1 60 . GLY . 30284 1 61 . PHE . 30284 1 62 . LYS . 30284 1 63 . LEU . 30284 1 64 . ILE . 30284 1 65 . ASP . 30284 1 66 . GLY . 30284 1 67 . ASP . 30284 1 68 . PHE . 30284 1 69 . LYS . 30284 1 70 . TYR . 30284 1 71 . TYR . 30284 1 72 . SER . 30284 1 73 . VAL . 30284 1 74 . THR . 30284 1 75 . ALA . 30284 1 76 . GLY . 30284 1 77 . PRO . 30284 1 78 . VAL . 30284 1 79 . PHE . 30284 1 80 . ARG . 30284 1 81 . ILE . 30284 1 82 . ASN . 30284 1 83 . GLU . 30284 1 84 . TYR . 30284 1 85 . VAL . 30284 1 86 . SER . 30284 1 87 . LEU . 30284 1 88 . TYR . 30284 1 89 . GLY . 30284 1 90 . LEU . 30284 1 91 . LEU . 30284 1 92 . GLY . 30284 1 93 . ALA . 30284 1 94 . GLY . 30284 1 95 . HIS . 30284 1 96 . GLY . 30284 1 97 . LYS . 30284 1 98 . ALA . 30284 1 99 . LYS . 30284 1 100 . PHE . 30284 1 101 . SER . 30284 1 102 . SER . 30284 1 103 . ILE . 30284 1 104 . PHE . 30284 1 105 . GLY . 30284 1 106 . GLN . 30284 1 107 . SER . 30284 1 108 . GLU . 30284 1 109 . SER . 30284 1 110 . ARG . 30284 1 111 . SER . 30284 1 112 . LYS . 30284 1 113 . THR . 30284 1 114 . SER . 30284 1 115 . LEU . 30284 1 116 . ALA . 30284 1 117 . TYR . 30284 1 118 . GLY . 30284 1 119 . ALA . 30284 1 120 . GLY . 30284 1 121 . LEU . 30284 1 122 . GLN . 30284 1 123 . PHE . 30284 1 124 . ASN . 30284 1 125 . PRO . 30284 1 126 . HIS . 30284 1 127 . PRO . 30284 1 128 . ASN . 30284 1 129 . PHE . 30284 1 130 . VAL . 30284 1 131 . ILE . 30284 1 132 . ASP . 30284 1 133 . ALA . 30284 1 134 . SER . 30284 1 135 . TYR . 30284 1 136 . GLU . 30284 1 137 . TYR . 30284 1 138 . SER . 30284 1 139 . LYS . 30284 1 140 . LEU . 30284 1 141 . ASP . 30284 1 142 . ASP . 30284 1 143 . VAL . 30284 1 144 . LYS . 30284 1 145 . VAL . 30284 1 146 . GLY . 30284 1 147 . THR . 30284 1 148 . TRP . 30284 1 149 . MET . 30284 1 150 . LEU . 30284 1 151 . GLY . 30284 1 152 . ALA . 30284 1 153 . GLY . 30284 1 154 . TYR . 30284 1 155 . ARG . 30284 1 156 . PHE . 30284 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 . GLU 1 1 30284 1 . GLY 2 2 30284 1 . GLU 3 3 30284 1 . SER 4 4 30284 1 . SER 5 5 30284 1 . ILE 6 6 30284 1 . SER 7 7 30284 1 . ILE 8 8 30284 1 . GLY 9 9 30284 1 . TYR 10 10 30284 1 . ALA 11 11 30284 1 . GLN 12 12 30284 1 . SER 13 13 30284 1 . ARG 14 14 30284 1 . VAL 15 15 30284 1 . LYS 16 16 30284 1 . GLU 17 17 30284 1 . ASP 18 18 30284 1 . GLY 19 19 30284 1 . TYR 20 20 30284 1 . LYS 21 21 30284 1 . LEU 22 22 30284 1 . ASP 23 23 30284 1 . LYS 24 24 30284 1 . ASN 25 25 30284 1 . PRO 26 26 30284 1 . ARG 27 27 30284 1 . GLY 28 28 30284 1 . PHE 29 29 30284 1 . ASN 30 30 30284 1 . LEU 31 31 30284 1 . LYS 32 32 30284 1 . TYR 33 33 30284 1 . ARG 34 34 30284 1 . TYR 35 35 30284 1 . GLU 36 36 30284 1 . PHE 37 37 30284 1 . ASN 38 38 30284 1 . ASN 39 39 30284 1 . ASP 40 40 30284 1 . TRP 41 41 30284 1 . GLY 42 42 30284 1 . VAL 43 43 30284 1 . ILE 44 44 30284 1 . GLY 45 45 30284 1 . SER 46 46 30284 1 . PHE 47 47 30284 1 . ALA 48 48 30284 1 . GLN 49 49 30284 1 . THR 50 50 30284 1 . ARG 51 51 30284 1 . ARG 52 52 30284 1 . GLY 53 53 30284 1 . PHE 54 54 30284 1 . GLU 55 55 30284 1 . GLU 56 56 30284 1 . SER 57 57 30284 1 . VAL 58 58 30284 1 . ASP 59 59 30284 1 . GLY 60 60 30284 1 . PHE 61 61 30284 1 . LYS 62 62 30284 1 . LEU 63 63 30284 1 . ILE 64 64 30284 1 . ASP 65 65 30284 1 . GLY 66 66 30284 1 . ASP 67 67 30284 1 . PHE 68 68 30284 1 . LYS 69 69 30284 1 . TYR 70 70 30284 1 . TYR 71 71 30284 1 . SER 72 72 30284 1 . VAL 73 73 30284 1 . THR 74 74 30284 1 . ALA 75 75 30284 1 . GLY 76 76 30284 1 . PRO 77 77 30284 1 . VAL 78 78 30284 1 . PHE 79 79 30284 1 . ARG 80 80 30284 1 . ILE 81 81 30284 1 . ASN 82 82 30284 1 . GLU 83 83 30284 1 . TYR 84 84 30284 1 . VAL 85 85 30284 1 . SER 86 86 30284 1 . LEU 87 87 30284 1 . TYR 88 88 30284 1 . GLY 89 89 30284 1 . LEU 90 90 30284 1 . LEU 91 91 30284 1 . GLY 92 92 30284 1 . ALA 93 93 30284 1 . GLY 94 94 30284 1 . HIS 95 95 30284 1 . GLY 96 96 30284 1 . LYS 97 97 30284 1 . ALA 98 98 30284 1 . LYS 99 99 30284 1 . PHE 100 100 30284 1 . SER 101 101 30284 1 . SER 102 102 30284 1 . ILE 103 103 30284 1 . PHE 104 104 30284 1 . GLY 105 105 30284 1 . GLN 106 106 30284 1 . SER 107 107 30284 1 . GLU 108 108 30284 1 . SER 109 109 30284 1 . ARG 110 110 30284 1 . SER 111 111 30284 1 . LYS 112 112 30284 1 . THR 113 113 30284 1 . SER 114 114 30284 1 . LEU 115 115 30284 1 . ALA 116 116 30284 1 . TYR 117 117 30284 1 . GLY 118 118 30284 1 . ALA 119 119 30284 1 . GLY 120 120 30284 1 . LEU 121 121 30284 1 . GLN 122 122 30284 1 . PHE 123 123 30284 1 . ASN 124 124 30284 1 . PRO 125 125 30284 1 . HIS 126 126 30284 1 . PRO 127 127 30284 1 . ASN 128 128 30284 1 . PHE 129 129 30284 1 . VAL 130 130 30284 1 . ILE 131 131 30284 1 . ASP 132 132 30284 1 . ALA 133 133 30284 1 . SER 134 134 30284 1 . TYR 135 135 30284 1 . GLU 136 136 30284 1 . TYR 137 137 30284 1 . SER 138 138 30284 1 . LYS 139 139 30284 1 . LEU 140 140 30284 1 . ASP 141 141 30284 1 . ASP 142 142 30284 1 . VAL 143 143 30284 1 . LYS 144 144 30284 1 . VAL 145 145 30284 1 . GLY 146 146 30284 1 . THR 147 147 30284 1 . TRP 148 148 30284 1 . MET 149 149 30284 1 . LEU 150 150 30284 1 . GLY 151 151 30284 1 . ALA 152 152 30284 1 . GLY 153 153 30284 1 . TYR 154 154 30284 1 . ARG 155 155 30284 1 . PHE 156 156 30284 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30284 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 632 organism . 'Yersinia pestis' 'Yersinia pestis' . . Bacteria . Yersinia pestis . . . . . . . . . . . 'AVJ24_14645, AVO31_14870' . 30284 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 30284 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli 'BL21 (DE3)' . . . . . . . . . 30284 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30284 _Sample.ID 1 _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; 0.66 mM [U-13C; U-15N; U-2H] Ail, 49.5 mM DMPC, 16.5 mM DMPG, 5 mM sodium chloride, 25 mM sodium phosphate, 90% H2O/10% D2O. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Ail '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.66 . . mM . . . . 30284 1 2 DMPC 'natural abundance' . . . . . . 49.5 . . mM . . . . 30284 1 3 DMPG 'natural abundance' . . . . . . 16.5 . . mM . . . . 30284 1 4 'sodium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 30284 1 5 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 30284 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30284 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 30284 1 pH 6.5 . pH 30284 1 pressure 1 . atm 30284 1 temperature 313 . K 30284 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30284 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30284 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30284 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30284 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30284 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30284 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30284 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30284 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30284 3 'structure calculation' 30284 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30284 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30284 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30284 _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 NMR_spectrometer_1 Bruker AvanceIII . 800 . . . 30284 1 2 NMR_spectrometer_2 Bruker Avance . 600 . . . 30284 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 30284 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30284 1 2 '3D TROSY-HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30284 1 3 '3D 15N-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30284 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30284 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30284 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30284 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30284 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30284 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 30284 1 2 '3D TROSY-HNCA' . . . 30284 1 3 '3D 15N-NOESY' . . . 30284 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLY H H 1 8.341 0.01 . 1 . . . . A 2 GLY H . 30284 1 2 . 1 1 2 2 GLY CA C 13 44.778 0.14 . 1 . . . . A 2 GLY CA . 30284 1 3 . 1 1 2 2 GLY N N 15 111.657 0.14 . 1 . . . . A 2 GLY N . 30284 1 4 . 1 1 3 3 GLU H H 1 7.498 0.01 . 1 . . . . A 3 GLU H . 30284 1 5 . 1 1 3 3 GLU CA C 13 56.842 0.14 . 1 . . . . A 3 GLU CA . 30284 1 6 . 1 1 3 3 GLU N N 15 118.180 0.14 . 1 . . . . A 3 GLU N . 30284 1 7 . 1 1 5 5 SER H H 1 8.711 0.01 . 1 . . . . A 5 SER H . 30284 1 8 . 1 1 5 5 SER CA C 13 57.317 0.14 . 1 . . . . A 5 SER CA . 30284 1 9 . 1 1 5 5 SER N N 15 114.846 0.14 . 1 . . . . A 5 SER N . 30284 1 10 . 1 1 6 6 ILE H H 1 9.064 0.01 . 1 . . . . A 6 ILE H . 30284 1 11 . 1 1 6 6 ILE CA C 13 58.507 0.14 . 1 . . . . A 6 ILE CA . 30284 1 12 . 1 1 6 6 ILE N N 15 125.801 0.14 . 1 . . . . A 6 ILE N . 30284 1 13 . 1 1 7 7 SER H H 1 9.062 0.01 . 1 . . . . A 7 SER H . 30284 1 14 . 1 1 7 7 SER CA C 13 56.561 0.14 . 1 . . . . A 7 SER CA . 30284 1 15 . 1 1 7 7 SER N N 15 118.948 0.14 . 1 . . . . A 7 SER N . 30284 1 16 . 1 1 8 8 ILE H H 1 8.736 0.01 . 1 . . . . A 8 ILE H . 30284 1 17 . 1 1 8 8 ILE CA C 13 58.360 0.14 . 1 . . . . A 8 ILE CA . 30284 1 18 . 1 1 8 8 ILE N N 15 119.953 0.14 . 1 . . . . A 8 ILE N . 30284 1 19 . 1 1 9 9 GLY H H 1 9.115 0.01 . 1 . . . . A 9 GLY H . 30284 1 20 . 1 1 9 9 GLY CA C 13 45.382 0.14 . 1 . . . . A 9 GLY CA . 30284 1 21 . 1 1 9 9 GLY N N 15 109.831 0.14 . 1 . . . . A 9 GLY N . 30284 1 22 . 1 1 10 10 TYR H H 1 8.839 0.01 . 1 . . . . A 10 TYR H . 30284 1 23 . 1 1 10 10 TYR CA C 13 56.693 0.14 . 1 . . . . A 10 TYR CA . 30284 1 24 . 1 1 10 10 TYR N N 15 122.199 0.14 . 1 . . . . A 10 TYR N . 30284 1 25 . 1 1 11 11 ALA H H 1 6.842 0.01 . 1 . . . . A 11 ALA H . 30284 1 26 . 1 1 11 11 ALA CA C 13 48.354 0.14 . 1 . . . . A 11 ALA CA . 30284 1 27 . 1 1 11 11 ALA N N 15 126.929 0.14 . 1 . . . . A 11 ALA N . 30284 1 28 . 1 1 12 12 GLN H H 1 7.750 0.01 . 1 . . . . A 12 GLN H . 30284 1 29 . 1 1 12 12 GLN CA C 13 54.750 0.14 . 1 . . . . A 12 GLN CA . 30284 1 30 . 1 1 12 12 GLN N N 15 118.732 0.14 . 1 . . . . A 12 GLN N . 30284 1 31 . 1 1 23 23 ASP H H 1 8.127 0.01 . 1 . . . . A 23 ASP H . 30284 1 32 . 1 1 23 23 ASP CA C 13 51.885 0.14 . 1 . . . . A 23 ASP CA . 30284 1 33 . 1 1 23 23 ASP N N 15 114.643 0.14 . 1 . . . . A 23 ASP N . 30284 1 34 . 1 1 26 26 PRO CA C 13 62.884 0.14 . 1 . . . . A 26 PRO CA . 30284 1 35 . 1 1 27 27 ARG H H 1 8.212 0.01 . 1 . . . . A 27 ARG H . 30284 1 36 . 1 1 27 27 ARG CA C 13 54.299 0.14 . 1 . . . . A 27 ARG CA . 30284 1 37 . 1 1 27 27 ARG N N 15 120.938 0.14 . 1 . . . . A 27 ARG N . 30284 1 38 . 1 1 28 28 GLY H H 1 8.652 0.01 . 1 . . . . A 28 GLY H . 30284 1 39 . 1 1 28 28 GLY CA C 13 47.090 0.14 . 1 . . . . A 28 GLY CA . 30284 1 40 . 1 1 28 28 GLY N N 15 111.436 0.14 . 1 . . . . A 28 GLY N . 30284 1 41 . 1 1 29 29 PHE H H 1 8.552 0.01 . 1 . . . . A 29 PHE H . 30284 1 42 . 1 1 29 29 PHE CA C 13 54.750 0.14 . 1 . . . . A 29 PHE CA . 30284 1 43 . 1 1 29 29 PHE N N 15 121.574 0.14 . 1 . . . . A 29 PHE N . 30284 1 44 . 1 1 30 30 ASN H H 1 8.546 0.01 . 1 . . . . A 30 ASN H . 30284 1 45 . 1 1 30 30 ASN CA C 13 50.133 0.14 . 1 . . . . A 30 ASN CA . 30284 1 46 . 1 1 30 30 ASN N N 15 116.935 0.14 . 1 . . . . A 30 ASN N . 30284 1 47 . 1 1 31 31 LEU H H 1 9.121 0.01 . 1 . . . . A 31 LEU H . 30284 1 48 . 1 1 31 31 LEU CA C 13 53.888 0.14 . 1 . . . . A 31 LEU CA . 30284 1 49 . 1 1 31 31 LEU N N 15 128.531 0.14 . 1 . . . . A 31 LEU N . 30284 1 50 . 1 1 32 32 LYS H H 1 8.668 0.01 . 1 . . . . A 32 LYS H . 30284 1 51 . 1 1 32 32 LYS CA C 13 55.854 0.14 . 1 . . . . A 32 LYS CA . 30284 1 52 . 1 1 32 32 LYS N N 15 119.457 0.14 . 1 . . . . A 32 LYS N . 30284 1 53 . 1 1 33 33 TYR H H 1 8.469 0.01 . 1 . . . . A 33 TYR H . 30284 1 54 . 1 1 33 33 TYR CA C 13 56.058 0.14 . 1 . . . . A 33 TYR CA . 30284 1 55 . 1 1 33 33 TYR N N 15 120.526 0.14 . 1 . . . . A 33 TYR N . 30284 1 56 . 1 1 34 34 ARG H H 1 8.496 0.01 . 1 . . . . A 34 ARG H . 30284 1 57 . 1 1 34 34 ARG CA C 13 52.176 0.14 . 1 . . . . A 34 ARG CA . 30284 1 58 . 1 1 34 34 ARG N N 15 129.254 0.14 . 1 . . . . A 34 ARG N . 30284 1 59 . 1 1 35 35 TYR H H 1 8.645 0.01 . 1 . . . . A 35 TYR H . 30284 1 60 . 1 1 35 35 TYR CA C 13 56.777 0.14 . 1 . . . . A 35 TYR CA . 30284 1 61 . 1 1 35 35 TYR N N 15 124.579 0.14 . 1 . . . . A 35 TYR N . 30284 1 62 . 1 1 41 41 TRP HE1 H 1 10.559 0.01 . 1 . . . . A 41 TRP HE1 . 30284 1 63 . 1 1 41 41 TRP CA C 13 56.418 0.14 . 1 . . . . A 41 TRP CA . 30284 1 64 . 1 1 41 41 TRP NE1 N 15 128.954 0.14 . 1 . . . . A 41 TRP NE1 . 30284 1 65 . 1 1 42 42 GLY H H 1 8.658 0.01 . 1 . . . . A 42 GLY H . 30284 1 66 . 1 1 42 42 GLY CA C 13 45.942 0.14 . 1 . . . . A 42 GLY CA . 30284 1 67 . 1 1 42 42 GLY N N 15 107.726 0.14 . 1 . . . . A 42 GLY N . 30284 1 68 . 1 1 43 43 VAL H H 1 8.927 0.01 . 1 . . . . A 43 VAL H . 30284 1 69 . 1 1 43 43 VAL CA C 13 58.685 0.14 . 1 . . . . A 43 VAL CA . 30284 1 70 . 1 1 43 43 VAL N N 15 117.395 0.14 . 1 . . . . A 43 VAL N . 30284 1 71 . 1 1 44 44 ILE H H 1 9.029 0.01 . 1 . . . . A 44 ILE H . 30284 1 72 . 1 1 44 44 ILE CA C 13 58.104 0.14 . 1 . . . . A 44 ILE CA . 30284 1 73 . 1 1 44 44 ILE N N 15 125.539 0.14 . 1 . . . . A 44 ILE N . 30284 1 74 . 1 1 45 45 GLY H H 1 8.957 0.01 . 1 . . . . A 45 GLY H . 30284 1 75 . 1 1 45 45 GLY CA C 13 43.205 0.14 . 1 . . . . A 45 GLY CA . 30284 1 76 . 1 1 45 45 GLY N N 15 110.424 0.14 . 1 . . . . A 45 GLY N . 30284 1 77 . 1 1 46 46 SER H H 1 9.223 0.01 . 1 . . . . A 46 SER H . 30284 1 78 . 1 1 46 46 SER CA C 13 56.279 0.14 . 1 . . . . A 46 SER CA . 30284 1 79 . 1 1 46 46 SER N N 15 116.169 0.14 . 1 . . . . A 46 SER N . 30284 1 80 . 1 1 47 47 PHE H H 1 8.885 0.01 . 1 . . . . A 47 PHE H . 30284 1 81 . 1 1 47 47 PHE CA C 13 55.021 0.14 . 1 . . . . A 47 PHE CA . 30284 1 82 . 1 1 47 47 PHE N N 15 126.564 0.14 . 1 . . . . A 47 PHE N . 30284 1 83 . 1 1 48 48 ALA H H 1 8.500 0.01 . 1 . . . . A 48 ALA H . 30284 1 84 . 1 1 48 48 ALA CA C 13 49.921 0.14 . 1 . . . . A 48 ALA CA . 30284 1 85 . 1 1 48 48 ALA N N 15 133.031 0.14 . 1 . . . . A 48 ALA N . 30284 1 86 . 1 1 49 49 GLN H H 1 7.530 0.01 . 1 . . . . A 49 GLN H . 30284 1 87 . 1 1 49 49 GLN CA C 13 53.824 0.14 . 1 . . . . A 49 GLN CA . 30284 1 88 . 1 1 49 49 GLN N N 15 115.882 0.14 . 1 . . . . A 49 GLN N . 30284 1 89 . 1 1 50 50 THR H H 1 9.305 0.01 . 1 . . . . A 50 THR H . 30284 1 90 . 1 1 50 50 THR CA C 13 59.279 0.14 . 1 . . . . A 50 THR CA . 30284 1 91 . 1 1 50 50 THR N N 15 115.626 0.14 . 1 . . . . A 50 THR N . 30284 1 92 . 1 1 66 66 GLY H H 1 8.206 0.01 . 1 . . . . A 66 GLY H . 30284 1 93 . 1 1 66 66 GLY N N 15 106.022 0.14 . 1 . . . . A 66 GLY N . 30284 1 94 . 1 1 70 70 TYR H H 1 8.729 0.01 . 1 . . . . A 70 TYR H . 30284 1 95 . 1 1 70 70 TYR CA C 13 55.237 0.14 . 1 . . . . A 70 TYR CA . 30284 1 96 . 1 1 70 70 TYR N N 15 123.108 0.14 . 1 . . . . A 70 TYR N . 30284 1 97 . 1 1 71 71 TYR H H 1 8.443 0.01 . 1 . . . . A 71 TYR H . 30284 1 98 . 1 1 71 71 TYR CA C 13 54.750 0.14 . 1 . . . . A 71 TYR CA . 30284 1 99 . 1 1 71 71 TYR N N 15 123.387 0.14 . 1 . . . . A 71 TYR N . 30284 1 100 . 1 1 72 72 SER H H 1 8.758 0.01 . 1 . . . . A 72 SER H . 30284 1 101 . 1 1 72 72 SER CA C 13 55.716 0.14 . 1 . . . . A 72 SER CA . 30284 1 102 . 1 1 72 72 SER N N 15 113.909 0.14 . 1 . . . . A 72 SER N . 30284 1 103 . 1 1 73 73 VAL H H 1 8.129 0.01 . 1 . . . . A 73 VAL H . 30284 1 104 . 1 1 73 73 VAL CA C 13 60.249 0.14 . 1 . . . . A 73 VAL CA . 30284 1 105 . 1 1 73 73 VAL N N 15 118.409 0.14 . 1 . . . . A 73 VAL N . 30284 1 106 . 1 1 74 74 THR H H 1 9.238 0.01 . 1 . . . . A 74 THR H . 30284 1 107 . 1 1 74 74 THR CA C 13 59.231 0.14 . 1 . . . . A 74 THR CA . 30284 1 108 . 1 1 74 74 THR N N 15 115.604 0.14 . 1 . . . . A 74 THR N . 30284 1 109 . 1 1 75 75 ALA H H 1 9.012 0.01 . 1 . . . . A 75 ALA H . 30284 1 110 . 1 1 75 75 ALA CA C 13 51.214 0.14 . 1 . . . . A 75 ALA CA . 30284 1 111 . 1 1 75 75 ALA N N 15 118.971 0.14 . 1 . . . . A 75 ALA N . 30284 1 112 . 1 1 76 76 GLY H H 1 8.762 0.01 . 1 . . . . A 76 GLY H . 30284 1 113 . 1 1 76 76 GLY CA C 13 46.006 0.14 . 1 . . . . A 76 GLY CA . 30284 1 114 . 1 1 76 76 GLY N N 15 103.004 0.14 . 1 . . . . A 76 GLY N . 30284 1 115 . 1 1 77 77 PRO CA C 13 61.502 0.14 . 1 . . . . A 77 PRO CA . 30284 1 116 . 1 1 78 78 VAL H H 1 8.236 0.01 . 1 . . . . A 78 VAL H . 30284 1 117 . 1 1 78 78 VAL CA C 13 58.392 0.14 . 1 . . . . A 78 VAL CA . 30284 1 118 . 1 1 78 78 VAL N N 15 115.601 0.14 . 1 . . . . A 78 VAL N . 30284 1 119 . 1 1 79 79 PHE H H 1 9.457 0.01 . 1 . . . . A 79 PHE H . 30284 1 120 . 1 1 79 79 PHE CA C 13 54.929 0.14 . 1 . . . . A 79 PHE CA . 30284 1 121 . 1 1 79 79 PHE N N 15 130.925 0.14 . 1 . . . . A 79 PHE N . 30284 1 122 . 1 1 80 80 ARG H H 1 8.812 0.01 . 1 . . . . A 80 ARG H . 30284 1 123 . 1 1 80 80 ARG CA C 13 55.448 0.14 . 1 . . . . A 80 ARG CA . 30284 1 124 . 1 1 80 80 ARG N N 15 131.491 0.14 . 1 . . . . A 80 ARG N . 30284 1 125 . 1 1 81 81 ILE H H 1 8.141 0.01 . 1 . . . . A 81 ILE H . 30284 1 126 . 1 1 81 81 ILE CA C 13 63.122 0.14 . 1 . . . . A 81 ILE CA . 30284 1 127 . 1 1 81 81 ILE N N 15 127.124 0.14 . 1 . . . . A 81 ILE N . 30284 1 128 . 1 1 82 82 ASN H H 1 7.812 0.01 . 1 . . . . A 82 ASN H . 30284 1 129 . 1 1 82 82 ASN CA C 13 51.740 0.14 . 1 . . . . A 82 ASN CA . 30284 1 130 . 1 1 82 82 ASN N N 15 112.923 0.14 . 1 . . . . A 82 ASN N . 30284 1 131 . 1 1 83 83 GLU H H 1 9.023 0.01 . 1 . . . . A 83 GLU H . 30284 1 132 . 1 1 83 83 GLU CA C 13 58.798 0.14 . 1 . . . . A 83 GLU CA . 30284 1 133 . 1 1 83 83 GLU N N 15 115.906 0.14 . 1 . . . . A 83 GLU N . 30284 1 134 . 1 1 84 84 TYR H H 1 8.095 0.01 . 1 . . . . A 84 TYR H . 30284 1 135 . 1 1 84 84 TYR CA C 13 58.598 0.14 . 1 . . . . A 84 TYR CA . 30284 1 136 . 1 1 84 84 TYR N N 15 113.771 0.14 . 1 . . . . A 84 TYR N . 30284 1 137 . 1 1 85 85 VAL H H 1 7.817 0.01 . 1 . . . . A 85 VAL H . 30284 1 138 . 1 1 85 85 VAL CA C 13 61.040 0.14 . 1 . . . . A 85 VAL CA . 30284 1 139 . 1 1 85 85 VAL N N 15 117.600 0.14 . 1 . . . . A 85 VAL N . 30284 1 140 . 1 1 86 86 SER H H 1 8.214 0.01 . 1 . . . . A 86 SER H . 30284 1 141 . 1 1 86 86 SER CA C 13 56.710 0.14 . 1 . . . . A 86 SER CA . 30284 1 142 . 1 1 86 86 SER N N 15 118.974 0.14 . 1 . . . . A 86 SER N . 30284 1 143 . 1 1 87 87 LEU H H 1 9.167 0.01 . 1 . . . . A 87 LEU H . 30284 1 144 . 1 1 87 87 LEU CA C 13 53.693 0.14 . 1 . . . . A 87 LEU CA . 30284 1 145 . 1 1 87 87 LEU N N 15 124.178 0.14 . 1 . . . . A 87 LEU N . 30284 1 146 . 1 1 88 88 TYR H H 1 8.676 0.01 . 1 . . . . A 88 TYR H . 30284 1 147 . 1 1 88 88 TYR CA C 13 55.438 0.14 . 1 . . . . A 88 TYR CA . 30284 1 148 . 1 1 88 88 TYR N N 15 118.131 0.14 . 1 . . . . A 88 TYR N . 30284 1 149 . 1 1 89 89 GLY H H 1 7.649 0.01 . 1 . . . . A 89 GLY H . 30284 1 150 . 1 1 89 89 GLY CA C 13 43.194 0.14 . 1 . . . . A 89 GLY CA . 30284 1 151 . 1 1 89 89 GLY N N 15 103.862 0.14 . 1 . . . . A 89 GLY N . 30284 1 152 . 1 1 90 90 LEU H H 1 8.461 0.01 . 1 . . . . A 90 LEU H . 30284 1 153 . 1 1 90 90 LEU CA C 13 53.434 0.14 . 1 . . . . A 90 LEU CA . 30284 1 154 . 1 1 90 90 LEU N N 15 117.712 0.14 . 1 . . . . A 90 LEU N . 30284 1 155 . 1 1 91 91 LEU H H 1 9.231 0.01 . 1 . . . . A 91 LEU H . 30284 1 156 . 1 1 91 91 LEU CA C 13 53.644 0.14 . 1 . . . . A 91 LEU CA . 30284 1 157 . 1 1 91 91 LEU N N 15 121.005 0.14 . 1 . . . . A 91 LEU N . 30284 1 158 . 1 1 92 92 GLY H H 1 8.539 0.01 . 1 . . . . A 92 GLY H . 30284 1 159 . 1 1 92 92 GLY CA C 13 46.687 0.14 . 1 . . . . A 92 GLY CA . 30284 1 160 . 1 1 92 92 GLY N N 15 109.411 0.14 . 1 . . . . A 92 GLY N . 30284 1 161 . 1 1 93 93 ALA H H 1 8.829 0.01 . 1 . . . . A 93 ALA H . 30284 1 162 . 1 1 93 93 ALA CA C 13 49.771 0.14 . 1 . . . . A 93 ALA CA . 30284 1 163 . 1 1 93 93 ALA N N 15 127.108 0.14 . 1 . . . . A 93 ALA N . 30284 1 164 . 1 1 94 94 GLY H H 1 8.843 0.01 . 1 . . . . A 94 GLY H . 30284 1 165 . 1 1 94 94 GLY CA C 13 42.716 0.14 . 1 . . . . A 94 GLY CA . 30284 1 166 . 1 1 94 94 GLY N N 15 107.995 0.14 . 1 . . . . A 94 GLY N . 30284 1 167 . 1 1 95 95 HIS H H 1 9.041 0.01 . 1 . . . . A 95 HIS H . 30284 1 168 . 1 1 95 95 HIS CA C 13 54.225 0.14 . 1 . . . . A 95 HIS CA . 30284 1 169 . 1 1 95 95 HIS N N 15 122.206 0.14 . 1 . . . . A 95 HIS N . 30284 1 170 . 1 1 96 96 GLY H H 1 8.409 0.01 . 1 . . . . A 96 GLY H . 30284 1 171 . 1 1 96 96 GLY CA C 13 42.981 0.14 . 1 . . . . A 96 GLY CA . 30284 1 172 . 1 1 96 96 GLY N N 15 112.510 0.14 . 1 . . . . A 96 GLY N . 30284 1 173 . 1 1 113 113 THR CA C 13 61.417 0.14 . 1 . . . . A 113 THR CA . 30284 1 174 . 1 1 114 114 SER H H 1 9.179 0.01 . 1 . . . . A 114 SER H . 30284 1 175 . 1 1 114 114 SER CA C 13 55.963 0.14 . 1 . . . . A 114 SER CA . 30284 1 176 . 1 1 114 114 SER N N 15 120.075 0.14 . 1 . . . . A 114 SER N . 30284 1 177 . 1 1 115 115 LEU H H 1 8.229 0.01 . 1 . . . . A 115 LEU H . 30284 1 178 . 1 1 115 115 LEU CA C 13 55.567 0.14 . 1 . . . . A 115 LEU CA . 30284 1 179 . 1 1 115 115 LEU N N 15 121.541 0.14 . 1 . . . . A 115 LEU N . 30284 1 180 . 1 1 116 116 ALA H H 1 8.497 0.01 . 1 . . . . A 116 ALA H . 30284 1 181 . 1 1 116 116 ALA CA C 13 50.061 0.14 . 1 . . . . A 116 ALA CA . 30284 1 182 . 1 1 116 116 ALA N N 15 128.944 0.14 . 1 . . . . A 116 ALA N . 30284 1 183 . 1 1 117 117 TYR H H 1 8.289 0.01 . 1 . . . . A 117 TYR H . 30284 1 184 . 1 1 117 117 TYR CA C 13 54.453 0.14 . 1 . . . . A 117 TYR CA . 30284 1 185 . 1 1 117 117 TYR N N 15 115.939 0.14 . 1 . . . . A 117 TYR N . 30284 1 186 . 1 1 118 118 GLY H H 1 9.245 0.01 . 1 . . . . A 118 GLY H . 30284 1 187 . 1 1 118 118 GLY CA C 13 46.130 0.14 . 1 . . . . A 118 GLY CA . 30284 1 188 . 1 1 118 118 GLY N N 15 106.738 0.14 . 1 . . . . A 118 GLY N . 30284 1 189 . 1 1 119 119 ALA H H 1 8.829 0.01 . 1 . . . . A 119 ALA H . 30284 1 190 . 1 1 119 119 ALA CA C 13 51.226 0.14 . 1 . . . . A 119 ALA CA . 30284 1 191 . 1 1 119 119 ALA N N 15 119.403 0.14 . 1 . . . . A 119 ALA N . 30284 1 192 . 1 1 120 120 GLY H H 1 7.909 0.01 . 1 . . . . A 120 GLY H . 30284 1 193 . 1 1 120 120 GLY CA C 13 45.676 0.14 . 1 . . . . A 120 GLY CA . 30284 1 194 . 1 1 120 120 GLY N N 15 105.764 0.14 . 1 . . . . A 120 GLY N . 30284 1 195 . 1 1 121 121 LEU H H 1 8.987 0.01 . 1 . . . . A 121 LEU H . 30284 1 196 . 1 1 121 121 LEU CA C 13 53.017 0.14 . 1 . . . . A 121 LEU CA . 30284 1 197 . 1 1 121 121 LEU N N 15 115.861 0.14 . 1 . . . . A 121 LEU N . 30284 1 198 . 1 1 122 122 GLN H H 1 8.094 0.01 . 1 . . . . A 122 GLN H . 30284 1 199 . 1 1 122 122 GLN CA C 13 54.760 0.14 . 1 . . . . A 122 GLN CA . 30284 1 200 . 1 1 122 122 GLN N N 15 112.510 0.14 . 1 . . . . A 122 GLN N . 30284 1 201 . 1 1 123 123 PHE H H 1 9.960 0.01 . 1 . . . . A 123 PHE H . 30284 1 202 . 1 1 123 123 PHE CA C 13 53.845 0.14 . 1 . . . . A 123 PHE CA . 30284 1 203 . 1 1 123 123 PHE N N 15 126.346 0.14 . 1 . . . . A 123 PHE N . 30284 1 204 . 1 1 124 124 ASN H H 1 9.485 0.01 . 1 . . . . A 124 ASN H . 30284 1 205 . 1 1 124 124 ASN CA C 13 50.860 0.14 . 1 . . . . A 124 ASN CA . 30284 1 206 . 1 1 124 124 ASN N N 15 122.919 0.14 . 1 . . . . A 124 ASN N . 30284 1 207 . 1 1 125 125 PRO CA C 13 63.480 0.14 . 1 . . . . A 125 PRO CA . 30284 1 208 . 1 1 126 126 HIS H H 1 7.558 0.01 . 1 . . . . A 126 HIS H . 30284 1 209 . 1 1 126 126 HIS CA C 13 53.938 0.14 . 1 . . . . A 126 HIS CA . 30284 1 210 . 1 1 126 126 HIS N N 15 116.482 0.14 . 1 . . . . A 126 HIS N . 30284 1 211 . 1 1 129 129 PHE CA C 13 56.281 0.14 . 1 . . . . A 129 PHE CA . 30284 1 212 . 1 1 130 130 VAL H H 1 7.635 0.01 . 1 . . . . A 130 VAL H . 30284 1 213 . 1 1 130 130 VAL CA C 13 60.128 0.14 . 1 . . . . A 130 VAL CA . 30284 1 214 . 1 1 130 130 VAL N N 15 124.116 0.14 . 1 . . . . A 130 VAL N . 30284 1 215 . 1 1 131 131 ILE H H 1 8.791 0.01 . 1 . . . . A 131 ILE H . 30284 1 216 . 1 1 131 131 ILE CA C 13 60.415 0.14 . 1 . . . . A 131 ILE CA . 30284 1 217 . 1 1 131 131 ILE N N 15 124.881 0.14 . 1 . . . . A 131 ILE N . 30284 1 218 . 1 1 132 132 ASP H H 1 8.930 0.01 . 1 . . . . A 132 ASP H . 30284 1 219 . 1 1 132 132 ASP CA C 13 53.325 0.14 . 1 . . . . A 132 ASP CA . 30284 1 220 . 1 1 132 132 ASP N N 15 130.640 0.14 . 1 . . . . A 132 ASP N . 30284 1 221 . 1 1 133 133 ALA H H 1 8.712 0.01 . 1 . . . . A 133 ALA H . 30284 1 222 . 1 1 133 133 ALA CA C 13 51.223 0.14 . 1 . . . . A 133 ALA CA . 30284 1 223 . 1 1 133 133 ALA N N 15 126.820 0.14 . 1 . . . . A 133 ALA N . 30284 1 224 . 1 1 134 134 SER H H 1 9.058 0.01 . 1 . . . . A 134 SER H . 30284 1 225 . 1 1 134 134 SER CA C 13 58.068 0.14 . 1 . . . . A 134 SER CA . 30284 1 226 . 1 1 134 134 SER N N 15 113.771 0.14 . 1 . . . . A 134 SER N . 30284 1 227 . 1 1 135 135 TYR H H 1 8.867 0.01 . 1 . . . . A 135 TYR H . 30284 1 228 . 1 1 135 135 TYR CA C 13 56.138 0.14 . 1 . . . . A 135 TYR CA . 30284 1 229 . 1 1 135 135 TYR N N 15 118.690 0.14 . 1 . . . . A 135 TYR N . 30284 1 230 . 1 1 136 136 GLU H H 1 8.451 0.01 . 1 . . . . A 136 GLU H . 30284 1 231 . 1 1 136 136 GLU CA C 13 53.919 0.14 . 1 . . . . A 136 GLU CA . 30284 1 232 . 1 1 136 136 GLU N N 15 126.281 0.14 . 1 . . . . A 136 GLU N . 30284 1 233 . 1 1 137 137 TYR H H 1 9.126 0.01 . 1 . . . . A 137 TYR H . 30284 1 234 . 1 1 137 137 TYR CA C 13 55.836 0.14 . 1 . . . . A 137 TYR CA . 30284 1 235 . 1 1 137 137 TYR N N 15 123.052 0.14 . 1 . . . . A 137 TYR N . 30284 1 236 . 1 1 138 138 SER H H 1 7.669 0.01 . 1 . . . . A 138 SER H . 30284 1 237 . 1 1 138 138 SER CA C 13 58.261 0.14 . 1 . . . . A 138 SER CA . 30284 1 238 . 1 1 138 138 SER N N 15 118.553 0.14 . 1 . . . . A 138 SER N . 30284 1 239 . 1 1 139 139 LYS H H 1 8.669 0.01 . 1 . . . . A 139 LYS H . 30284 1 240 . 1 1 139 139 LYS CA C 13 55.095 0.14 . 1 . . . . A 139 LYS CA . 30284 1 241 . 1 1 139 139 LYS N N 15 128.457 0.14 . 1 . . . . A 139 LYS N . 30284 1 242 . 1 1 145 145 VAL H H 1 8.625 0.01 . 1 . . . . A 145 VAL H . 30284 1 243 . 1 1 145 145 VAL CA C 13 60.731 0.14 . 1 . . . . A 145 VAL CA . 30284 1 244 . 1 1 145 145 VAL N N 15 123.749 0.14 . 1 . . . . A 145 VAL N . 30284 1 245 . 1 1 146 146 GLY H H 1 8.430 0.01 . 1 . . . . A 146 GLY H . 30284 1 246 . 1 1 146 146 GLY CA C 13 44.016 0.14 . 1 . . . . A 146 GLY CA . 30284 1 247 . 1 1 146 146 GLY N N 15 117.342 0.14 . 1 . . . . A 146 GLY N . 30284 1 248 . 1 1 147 147 THR H H 1 9.024 0.01 . 1 . . . . A 147 THR H . 30284 1 249 . 1 1 147 147 THR CA C 13 61.338 0.14 . 1 . . . . A 147 THR CA . 30284 1 250 . 1 1 147 147 THR N N 15 125.471 0.14 . 1 . . . . A 147 THR N . 30284 1 251 . 1 1 148 148 TRP H H 1 8.398 0.01 . 1 . . . . A 148 TRP H . 30284 1 252 . 1 1 148 148 TRP HE1 H 1 9.788 0.01 . 1 . . . . A 148 TRP HE1 . 30284 1 253 . 1 1 148 148 TRP CA C 13 53.693 0.14 . 1 . . . . A 148 TRP CA . 30284 1 254 . 1 1 148 148 TRP N N 15 123.598 0.14 . 1 . . . . A 148 TRP N . 30284 1 255 . 1 1 148 148 TRP NE1 N 15 128.415 0.14 . 1 . . . . A 148 TRP NE1 . 30284 1 256 . 1 1 149 149 MET H H 1 8.978 0.01 . 1 . . . . A 149 MET H . 30284 1 257 . 1 1 149 149 MET CA C 13 54.425 0.14 . 1 . . . . A 149 MET CA . 30284 1 258 . 1 1 149 149 MET N N 15 117.697 0.14 . 1 . . . . A 149 MET N . 30284 1 259 . 1 1 150 150 LEU H H 1 8.536 0.01 . 1 . . . . A 150 LEU H . 30284 1 260 . 1 1 150 150 LEU CA C 13 54.073 0.14 . 1 . . . . A 150 LEU CA . 30284 1 261 . 1 1 150 150 LEU N N 15 122.685 0.14 . 1 . . . . A 150 LEU N . 30284 1 262 . 1 1 151 151 GLY H H 1 9.783 0.01 . 1 . . . . A 151 GLY H . 30284 1 263 . 1 1 151 151 GLY CA C 13 45.992 0.14 . 1 . . . . A 151 GLY CA . 30284 1 264 . 1 1 151 151 GLY N N 15 112.366 0.14 . 1 . . . . A 151 GLY N . 30284 1 265 . 1 1 152 152 ALA H H 1 8.782 0.01 . 1 . . . . A 152 ALA H . 30284 1 266 . 1 1 152 152 ALA CA C 13 49.823 0.14 . 1 . . . . A 152 ALA CA . 30284 1 267 . 1 1 152 152 ALA N N 15 119.259 0.14 . 1 . . . . A 152 ALA N . 30284 1 268 . 1 1 153 153 GLY H H 1 8.558 0.01 . 1 . . . . A 153 GLY H . 30284 1 269 . 1 1 153 153 GLY CA C 13 46.651 0.14 . 1 . . . . A 153 GLY CA . 30284 1 270 . 1 1 153 153 GLY N N 15 104.366 0.14 . 1 . . . . A 153 GLY N . 30284 1 271 . 1 1 154 154 TYR H H 1 8.368 0.01 . 1 . . . . A 154 TYR H . 30284 1 272 . 1 1 154 154 TYR CA C 13 54.965 0.14 . 1 . . . . A 154 TYR CA . 30284 1 273 . 1 1 154 154 TYR N N 15 122.127 0.14 . 1 . . . . A 154 TYR N . 30284 1 274 . 1 1 155 155 ARG H H 1 7.446 0.01 . 1 . . . . A 155 ARG H . 30284 1 275 . 1 1 155 155 ARG CA C 13 53.472 0.14 . 1 . . . . A 155 ARG CA . 30284 1 276 . 1 1 155 155 ARG N N 15 130.219 0.14 . 1 . . . . A 155 ARG N . 30284 1 stop_ save_