data_19892 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19892 _Entry.Title ; REFINED STRUCTURE OF OUTER MEMBRANE PROTEIN X IN NANODISC BY MEASURING RESIDUAL DIPOLAR COUPLINGS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-04-05 _Entry.Accession_date 2014-04-05 _Entry.Last_release_date 2014-04-14 _Entry.Original_release_date 2014-04-14 _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 NMR, 10 STRUCTURES' _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. Bibow . . . . 19892 2 M. Carneiro . G. . . 19892 3 T. Sabo . M. . . 19892 4 C. Schwiegk . . . . 19892 5 S. Becker . . . . 19892 6 R. Riek . . . . 19892 7 D. Lee . . . . 19892 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19892 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BETA BARREL' . 19892 'MEMBRANE PROTEIN' . 19892 NANODISC . 19892 OMPX . 19892 'RESIDUAL DIPOLAR COUPLING' . 19892 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19892 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 117 19892 '1H chemical shifts' 118 19892 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 1 . . 2015-03-16 . original BMRB . 19892 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2mnh 'BMRB Entry Tracking System' 19892 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19892 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24752984 _Citation.Full_citation . _Citation.Title ; Measuring membrane protein bond orientations in nanodiscs via residual dipolar couplings ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last 851 _Citation.Year 856 _Citation.Details 2014 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. Bibow . . . . 19892 1 2 M. Carneiro . G. . . 19892 1 3 T. Sabo . M. . . 19892 1 4 C. Schwiegk . . . . 19892 1 5 S. Becker . . . . 19892 1 6 R. Riek . . . . 19892 1 7 D. Lee . . . . 19892 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19892 _Assembly.ID 1 _Assembly.Name 'OUTER MEMBRANE PROTEIN X IN NANODISC' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'OUTER MEMBRANE PROTEIN X' 1 $OUTER_MEMBRANE_PROTEIN_X A . yes native no no . . . 19892 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_OUTER_MEMBRANE_PROTEIN_X _Entity.Sf_category entity _Entity.Sf_framecode OUTER_MEMBRANE_PROTEIN_X _Entity.Entry_ID 19892 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name OUTER_MEMBRANE_PROTEIN_X _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 ; ATSTVTGGYAQSDAQGQMNK MGGFNLKYRYEEDNSPLGVI GSFTYTEKSRTASSGDYNKN QYYGITAGPAYRINDWASIY GVVGVGYGKFQTTEYPTYKN DTSDYGFSYGAGLQFNPMEN VALDFSYEQSRIRSVDVGTW IAGVGYRF ; _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 148 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'UNP RESIDUES 24-171' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16371.898 _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 . ALA . 19892 1 2 . THR . 19892 1 3 . SER . 19892 1 4 . THR . 19892 1 5 . VAL . 19892 1 6 . THR . 19892 1 7 . GLY . 19892 1 8 . GLY . 19892 1 9 . TYR . 19892 1 10 . ALA . 19892 1 11 . GLN . 19892 1 12 . SER . 19892 1 13 . ASP . 19892 1 14 . ALA . 19892 1 15 . GLN . 19892 1 16 . GLY . 19892 1 17 . GLN . 19892 1 18 . MET . 19892 1 19 . ASN . 19892 1 20 . LYS . 19892 1 21 . MET . 19892 1 22 . GLY . 19892 1 23 . GLY . 19892 1 24 . PHE . 19892 1 25 . ASN . 19892 1 26 . LEU . 19892 1 27 . LYS . 19892 1 28 . TYR . 19892 1 29 . ARG . 19892 1 30 . TYR . 19892 1 31 . GLU . 19892 1 32 . GLU . 19892 1 33 . ASP . 19892 1 34 . ASN . 19892 1 35 . SER . 19892 1 36 . PRO . 19892 1 37 . LEU . 19892 1 38 . GLY . 19892 1 39 . VAL . 19892 1 40 . ILE . 19892 1 41 . GLY . 19892 1 42 . SER . 19892 1 43 . PHE . 19892 1 44 . THR . 19892 1 45 . TYR . 19892 1 46 . THR . 19892 1 47 . GLU . 19892 1 48 . LYS . 19892 1 49 . SER . 19892 1 50 . ARG . 19892 1 51 . THR . 19892 1 52 . ALA . 19892 1 53 . SER . 19892 1 54 . SER . 19892 1 55 . GLY . 19892 1 56 . ASP . 19892 1 57 . TYR . 19892 1 58 . ASN . 19892 1 59 . LYS . 19892 1 60 . ASN . 19892 1 61 . GLN . 19892 1 62 . TYR . 19892 1 63 . TYR . 19892 1 64 . GLY . 19892 1 65 . ILE . 19892 1 66 . THR . 19892 1 67 . ALA . 19892 1 68 . GLY . 19892 1 69 . PRO . 19892 1 70 . ALA . 19892 1 71 . TYR . 19892 1 72 . ARG . 19892 1 73 . ILE . 19892 1 74 . ASN . 19892 1 75 . ASP . 19892 1 76 . TRP . 19892 1 77 . ALA . 19892 1 78 . SER . 19892 1 79 . ILE . 19892 1 80 . TYR . 19892 1 81 . GLY . 19892 1 82 . VAL . 19892 1 83 . VAL . 19892 1 84 . GLY . 19892 1 85 . VAL . 19892 1 86 . GLY . 19892 1 87 . TYR . 19892 1 88 . GLY . 19892 1 89 . LYS . 19892 1 90 . PHE . 19892 1 91 . GLN . 19892 1 92 . THR . 19892 1 93 . THR . 19892 1 94 . GLU . 19892 1 95 . TYR . 19892 1 96 . PRO . 19892 1 97 . THR . 19892 1 98 . TYR . 19892 1 99 . LYS . 19892 1 100 . ASN . 19892 1 101 . ASP . 19892 1 102 . THR . 19892 1 103 . SER . 19892 1 104 . ASP . 19892 1 105 . TYR . 19892 1 106 . GLY . 19892 1 107 . PHE . 19892 1 108 . SER . 19892 1 109 . TYR . 19892 1 110 . GLY . 19892 1 111 . ALA . 19892 1 112 . GLY . 19892 1 113 . LEU . 19892 1 114 . GLN . 19892 1 115 . PHE . 19892 1 116 . ASN . 19892 1 117 . PRO . 19892 1 118 . MET . 19892 1 119 . GLU . 19892 1 120 . ASN . 19892 1 121 . VAL . 19892 1 122 . ALA . 19892 1 123 . LEU . 19892 1 124 . ASP . 19892 1 125 . PHE . 19892 1 126 . SER . 19892 1 127 . TYR . 19892 1 128 . GLU . 19892 1 129 . GLN . 19892 1 130 . SER . 19892 1 131 . ARG . 19892 1 132 . ILE . 19892 1 133 . ARG . 19892 1 134 . SER . 19892 1 135 . VAL . 19892 1 136 . ASP . 19892 1 137 . VAL . 19892 1 138 . GLY . 19892 1 139 . THR . 19892 1 140 . TRP . 19892 1 141 . ILE . 19892 1 142 . ALA . 19892 1 143 . GLY . 19892 1 144 . VAL . 19892 1 145 . GLY . 19892 1 146 . TYR . 19892 1 147 . ARG . 19892 1 148 . PHE . 19892 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 19892 1 . THR 2 2 19892 1 . SER 3 3 19892 1 . THR 4 4 19892 1 . VAL 5 5 19892 1 . THR 6 6 19892 1 . GLY 7 7 19892 1 . GLY 8 8 19892 1 . TYR 9 9 19892 1 . ALA 10 10 19892 1 . GLN 11 11 19892 1 . SER 12 12 19892 1 . ASP 13 13 19892 1 . ALA 14 14 19892 1 . GLN 15 15 19892 1 . GLY 16 16 19892 1 . GLN 17 17 19892 1 . MET 18 18 19892 1 . ASN 19 19 19892 1 . LYS 20 20 19892 1 . MET 21 21 19892 1 . GLY 22 22 19892 1 . GLY 23 23 19892 1 . PHE 24 24 19892 1 . ASN 25 25 19892 1 . LEU 26 26 19892 1 . LYS 27 27 19892 1 . TYR 28 28 19892 1 . ARG 29 29 19892 1 . TYR 30 30 19892 1 . GLU 31 31 19892 1 . GLU 32 32 19892 1 . ASP 33 33 19892 1 . ASN 34 34 19892 1 . SER 35 35 19892 1 . PRO 36 36 19892 1 . LEU 37 37 19892 1 . GLY 38 38 19892 1 . VAL 39 39 19892 1 . ILE 40 40 19892 1 . GLY 41 41 19892 1 . SER 42 42 19892 1 . PHE 43 43 19892 1 . THR 44 44 19892 1 . TYR 45 45 19892 1 . THR 46 46 19892 1 . GLU 47 47 19892 1 . LYS 48 48 19892 1 . SER 49 49 19892 1 . ARG 50 50 19892 1 . THR 51 51 19892 1 . ALA 52 52 19892 1 . SER 53 53 19892 1 . SER 54 54 19892 1 . GLY 55 55 19892 1 . ASP 56 56 19892 1 . TYR 57 57 19892 1 . ASN 58 58 19892 1 . LYS 59 59 19892 1 . ASN 60 60 19892 1 . GLN 61 61 19892 1 . TYR 62 62 19892 1 . TYR 63 63 19892 1 . GLY 64 64 19892 1 . ILE 65 65 19892 1 . THR 66 66 19892 1 . ALA 67 67 19892 1 . GLY 68 68 19892 1 . PRO 69 69 19892 1 . ALA 70 70 19892 1 . TYR 71 71 19892 1 . ARG 72 72 19892 1 . ILE 73 73 19892 1 . ASN 74 74 19892 1 . ASP 75 75 19892 1 . TRP 76 76 19892 1 . ALA 77 77 19892 1 . SER 78 78 19892 1 . ILE 79 79 19892 1 . TYR 80 80 19892 1 . GLY 81 81 19892 1 . VAL 82 82 19892 1 . VAL 83 83 19892 1 . GLY 84 84 19892 1 . VAL 85 85 19892 1 . GLY 86 86 19892 1 . TYR 87 87 19892 1 . GLY 88 88 19892 1 . LYS 89 89 19892 1 . PHE 90 90 19892 1 . GLN 91 91 19892 1 . THR 92 92 19892 1 . THR 93 93 19892 1 . GLU 94 94 19892 1 . TYR 95 95 19892 1 . PRO 96 96 19892 1 . THR 97 97 19892 1 . TYR 98 98 19892 1 . LYS 99 99 19892 1 . ASN 100 100 19892 1 . ASP 101 101 19892 1 . THR 102 102 19892 1 . SER 103 103 19892 1 . ASP 104 104 19892 1 . TYR 105 105 19892 1 . GLY 106 106 19892 1 . PHE 107 107 19892 1 . SER 108 108 19892 1 . TYR 109 109 19892 1 . GLY 110 110 19892 1 . ALA 111 111 19892 1 . GLY 112 112 19892 1 . LEU 113 113 19892 1 . GLN 114 114 19892 1 . PHE 115 115 19892 1 . ASN 116 116 19892 1 . PRO 117 117 19892 1 . MET 118 118 19892 1 . GLU 119 119 19892 1 . ASN 120 120 19892 1 . VAL 121 121 19892 1 . ALA 122 122 19892 1 . LEU 123 123 19892 1 . ASP 124 124 19892 1 . PHE 125 125 19892 1 . SER 126 126 19892 1 . TYR 127 127 19892 1 . GLU 128 128 19892 1 . GLN 129 129 19892 1 . SER 130 130 19892 1 . ARG 131 131 19892 1 . ILE 132 132 19892 1 . ARG 133 133 19892 1 . SER 134 134 19892 1 . VAL 135 135 19892 1 . ASP 136 136 19892 1 . VAL 137 137 19892 1 . GLY 138 138 19892 1 . THR 139 139 19892 1 . TRP 140 140 19892 1 . ILE 141 141 19892 1 . ALA 142 142 19892 1 . GLY 143 143 19892 1 . VAL 144 144 19892 1 . GLY 145 145 19892 1 . TYR 146 146 19892 1 . ARG 147 147 19892 1 . PHE 148 148 19892 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 19892 _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 $OUTER_MEMBRANE_PROTEIN_X . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . 'OMPX, YBIG, B0814, JW0799' . 19892 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 19892 _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 $OUTER_MEMBRANE_PROTEIN_X . 'recombinant technology' 'ESCHERICHIA COLI' . . . ESCHERICHIA COLI 'BL21 (DE3)' . . . . . PET3b . . . 19892 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19892 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 MM TRIS-HCL, 100 MM NACL, 1 MM EDTA, 0.05 % SODIUM AZIDE, 0.5 MM' _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 'OUTER MEMBRANE PROTEIN X' '[U-100% 13C; U-100% 15N]' . . 1 $OUTER_MEMBRANE_PROTEIN_X . . 0.5 . . mM . . . . 19892 1 2 Tris-HCl 'natural abundance' . . . . . . 10 . . mM . . . . 19892 1 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 19892 1 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 19892 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 19892 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19892 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19892 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 19892 _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' 100 . mM 19892 1 pH 7.4 . pH 19892 1 pressure 1 . atm 19892 1 temperature 318 . K 19892 1 stop_ save_ ############################ # Computer software used # ############################ save_X-_PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-_PLOR_NIH _Software.Entry_ID 19892 _Software.ID 1 _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, TJ' . . 19892 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19892 1 stop_ save_ save_NMRPIPE _Software.Sf_category software _Software.Sf_framecode NMRPIPE _Software.Entry_ID 19892 _Software.ID 2 _Software.Type . _Software.Name NMRPIPE _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19892 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19892 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19892 _Software.ID 3 _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' . . 19892 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19892 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19892 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19892 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19892 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19892 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model 'AVANCE I and AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '700. 800, 900' loop_ _NMR_spectrometer_citation.Citation_ID _NMR_spectrometer_citation.Citation_label _NMR_spectrometer_citation.Entry_ID _NMR_spectrometer_citation.NMR_spectrometer_ID 1 $citations 19892 1 stop_ 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 19892 _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 I and AVANCE III' . '700. 800, 900' . 1 $citations 19892 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 19892 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19892 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19892 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19892 1 4 '2D 1H-15N COCAINE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19892 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_none _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode none _Chem_shift_reference.Entry_ID 19892 _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 H 1 na protons . . . . ppm 0 na direct 1.0 . . . . . 19892 1 N 15 na nitrogen . . . . ppm 0 na direct 1.0 . . . . . 19892 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19892 _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 $none _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 '3D 1H-15N NOESY' 1 $sample_1 . 19892 1 2 '3D HNCA' 1 $sample_1 . 19892 1 3 '2D 1H-15N HSQC' 1 $sample_1 . 19892 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 THR H H 1 8.530 . . . . . . . A 2 THR H . 19892 1 2 . 1 1 2 2 THR N N 15 115.120 . . . . . . . A 2 THR N . 19892 1 3 . 1 1 3 3 SER H H 1 9.031 . . . . . . . A 3 SER H . 19892 1 4 . 1 1 3 3 SER N N 15 123.587 . . . . . . . A 3 SER N . 19892 1 5 . 1 1 4 4 THR H H 1 8.556 . . . . . . . A 4 THR H . 19892 1 6 . 1 1 4 4 THR N N 15 116.754 . . . . . . . A 4 THR N . 19892 1 7 . 1 1 5 5 VAL H H 1 8.817 . . . . . . . A 5 VAL H . 19892 1 8 . 1 1 5 5 VAL N N 15 128.336 . . . . . . . A 5 VAL N . 19892 1 9 . 1 1 6 6 THR H H 1 8.968 . . . . . . . A 6 THR H . 19892 1 10 . 1 1 6 6 THR N N 15 115.974 . . . . . . . A 6 THR N . 19892 1 11 . 1 1 7 7 GLY H H 1 8.766 . . . . . . . A 7 GLY H . 19892 1 12 . 1 1 7 7 GLY N N 15 105.889 . . . . . . . A 7 GLY N . 19892 1 13 . 1 1 8 8 GLY H H 1 9.126 . . . . . . . A 8 GLY H . 19892 1 14 . 1 1 8 8 GLY N N 15 105.854 . . . . . . . A 8 GLY N . 19892 1 15 . 1 1 9 9 TYR H H 1 8.308 . . . . . . . A 9 TYR H . 19892 1 16 . 1 1 9 9 TYR N N 15 121.078 . . . . . . . A 9 TYR N . 19892 1 17 . 1 1 11 11 GLN H H 1 8.262 . . . . . . . A 11 GLN H . 19892 1 18 . 1 1 11 11 GLN N N 15 121.317 . . . . . . . A 11 GLN N . 19892 1 19 . 1 1 12 12 SER H H 1 9.194 . . . . . . . A 12 SER H . 19892 1 20 . 1 1 12 12 SER N N 15 123.836 . . . . . . . A 12 SER N . 19892 1 21 . 1 1 13 13 ASP H H 1 9.099 . . . . . . . A 13 ASP H . 19892 1 22 . 1 1 13 13 ASP N N 15 124.275 . . . . . . . A 13 ASP N . 19892 1 23 . 1 1 14 14 ALA H H 1 8.660 . . . . . . . A 14 ALA H . 19892 1 24 . 1 1 14 14 ALA N N 15 128.864 . . . . . . . A 14 ALA N . 19892 1 25 . 1 1 15 15 GLN H H 1 8.316 . . . . . . . A 15 GLN H . 19892 1 26 . 1 1 16 16 GLY H H 1 8.701 . . . . . . . A 16 GLY H . 19892 1 27 . 1 1 16 16 GLY N N 15 112.489 . . . . . . . A 16 GLY N . 19892 1 28 . 1 1 17 17 GLN H H 1 8.111 . . . . . . . A 17 GLN H . 19892 1 29 . 1 1 17 17 GLN N N 15 119.022 . . . . . . . A 17 GLN N . 19892 1 30 . 1 1 18 18 MET H H 1 8.657 . . . . . . . A 18 MET H . 19892 1 31 . 1 1 18 18 MET N N 15 120.328 . . . . . . . A 18 MET N . 19892 1 32 . 1 1 19 19 ASN H H 1 8.009 . . . . . . . A 19 ASN H . 19892 1 33 . 1 1 19 19 ASN N N 15 117.284 . . . . . . . A 19 ASN N . 19892 1 34 . 1 1 20 20 LYS H H 1 8.548 . . . . . . . A 20 LYS H . 19892 1 35 . 1 1 20 20 LYS N N 15 121.136 . . . . . . . A 20 LYS N . 19892 1 36 . 1 1 21 21 MET H H 1 8.618 . . . . . . . A 21 MET H . 19892 1 37 . 1 1 21 21 MET N N 15 119.903 . . . . . . . A 21 MET N . 19892 1 38 . 1 1 22 22 GLY H H 1 8.501 . . . . . . . A 22 GLY H . 19892 1 39 . 1 1 22 22 GLY N N 15 111.196 . . . . . . . A 22 GLY N . 19892 1 40 . 1 1 23 23 GLY H H 1 8.092 . . . . . . . A 23 GLY H . 19892 1 41 . 1 1 23 23 GLY N N 15 109.325 . . . . . . . A 23 GLY N . 19892 1 42 . 1 1 24 24 PHE H H 1 9.306 . . . . . . . A 24 PHE H . 19892 1 43 . 1 1 24 24 PHE N N 15 120.147 . . . . . . . A 24 PHE N . 19892 1 44 . 1 1 25 25 ASN H H 1 8.516 . . . . . . . A 25 ASN H . 19892 1 45 . 1 1 25 25 ASN N N 15 118.392 . . . . . . . A 25 ASN N . 19892 1 46 . 1 1 26 26 LEU H H 1 9.381 . . . . . . . A 26 LEU H . 19892 1 47 . 1 1 26 26 LEU N N 15 125.392 . . . . . . . A 26 LEU N . 19892 1 48 . 1 1 27 27 LYS H H 1 8.886 . . . . . . . A 27 LYS H . 19892 1 49 . 1 1 27 27 LYS N N 15 117.292 . . . . . . . A 27 LYS N . 19892 1 50 . 1 1 28 28 TYR H H 1 8.358 . . . . . . . A 28 TYR H . 19892 1 51 . 1 1 28 28 TYR N N 15 120.230 . . . . . . . A 28 TYR N . 19892 1 52 . 1 1 29 29 ARG H H 1 8.503 . . . . . . . A 29 ARG H . 19892 1 53 . 1 1 29 29 ARG N N 15 129.080 . . . . . . . A 29 ARG N . 19892 1 54 . 1 1 30 30 TYR H H 1 8.891 . . . . . . . A 30 TYR H . 19892 1 55 . 1 1 30 30 TYR N N 15 126.838 . . . . . . . A 30 TYR N . 19892 1 56 . 1 1 31 31 GLU H H 1 8.202 . . . . . . . A 31 GLU H . 19892 1 57 . 1 1 31 31 GLU N N 15 128.005 . . . . . . . A 31 GLU N . 19892 1 58 . 1 1 32 32 GLU H H 1 9.137 . . . . . . . A 32 GLU H . 19892 1 59 . 1 1 32 32 GLU N N 15 122.404 . . . . . . . A 32 GLU N . 19892 1 60 . 1 1 33 33 ASP H H 1 8.599 . . . . . . . A 33 ASP H . 19892 1 61 . 1 1 33 33 ASP N N 15 121.672 . . . . . . . A 33 ASP N . 19892 1 62 . 1 1 35 35 SER H H 1 7.363 . . . . . . . A 35 SER H . 19892 1 63 . 1 1 35 35 SER N N 15 113.001 . . . . . . . A 35 SER N . 19892 1 64 . 1 1 37 37 LEU H H 1 8.027 . . . . . . . A 37 LEU H . 19892 1 65 . 1 1 37 37 LEU N N 15 123.171 . . . . . . . A 37 LEU N . 19892 1 66 . 1 1 38 38 GLY H H 1 9.050 . . . . . . . A 38 GLY H . 19892 1 67 . 1 1 38 38 GLY N N 15 115.826 . . . . . . . A 38 GLY N . 19892 1 68 . 1 1 39 39 VAL H H 1 8.082 . . . . . . . A 39 VAL H . 19892 1 69 . 1 1 39 39 VAL N N 15 117.450 . . . . . . . A 39 VAL N . 19892 1 70 . 1 1 40 40 ILE H H 1 9.229 . . . . . . . A 40 ILE H . 19892 1 71 . 1 1 40 40 ILE N N 15 125.944 . . . . . . . A 40 ILE N . 19892 1 72 . 1 1 41 41 GLY H H 1 9.112 . . . . . . . A 41 GLY H . 19892 1 73 . 1 1 41 41 GLY N N 15 111.187 . . . . . . . A 41 GLY N . 19892 1 74 . 1 1 42 42 SER H H 1 9.282 . . . . . . . A 42 SER H . 19892 1 75 . 1 1 42 42 SER N N 15 116.459 . . . . . . . A 42 SER N . 19892 1 76 . 1 1 43 43 PHE H H 1 9.335 . . . . . . . A 43 PHE H . 19892 1 77 . 1 1 43 43 PHE N N 15 128.932 . . . . . . . A 43 PHE N . 19892 1 78 . 1 1 44 44 THR H H 1 8.685 . . . . . . . A 44 THR H . 19892 1 79 . 1 1 44 44 THR N N 15 126.670 . . . . . . . A 44 THR N . 19892 1 80 . 1 1 45 45 TYR H H 1 8.176 . . . . . . . A 45 TYR H . 19892 1 81 . 1 1 45 45 TYR N N 15 125.515 . . . . . . . A 45 TYR N . 19892 1 82 . 1 1 46 46 THR H H 1 8.574 . . . . . . . A 46 THR H . 19892 1 83 . 1 1 46 46 THR N N 15 117.315 . . . . . . . A 46 THR N . 19892 1 84 . 1 1 47 47 GLU H H 1 8.338 . . . . . . . A 47 GLU H . 19892 1 85 . 1 1 47 47 GLU N N 15 111.930 . . . . . . . A 47 GLU N . 19892 1 86 . 1 1 49 49 SER H H 1 8.611 . . . . . . . A 49 SER H . 19892 1 87 . 1 1 49 49 SER N N 15 123.107 . . . . . . . A 49 SER N . 19892 1 88 . 1 1 52 52 ALA H H 1 8.512 . . . . . . . A 52 ALA H . 19892 1 89 . 1 1 52 52 ALA N N 15 127.376 . . . . . . . A 52 ALA N . 19892 1 90 . 1 1 55 55 GLY H H 1 8.245 . . . . . . . A 55 GLY H . 19892 1 91 . 1 1 55 55 GLY N N 15 110.790 . . . . . . . A 55 GLY N . 19892 1 92 . 1 1 56 56 ASP H H 1 7.848 . . . . . . . A 56 ASP H . 19892 1 93 . 1 1 56 56 ASP N N 15 120.332 . . . . . . . A 56 ASP N . 19892 1 94 . 1 1 57 57 TYR H H 1 8.313 . . . . . . . A 57 TYR H . 19892 1 95 . 1 1 57 57 TYR N N 15 121.702 . . . . . . . A 57 TYR N . 19892 1 96 . 1 1 58 58 ASN H H 1 8.360 . . . . . . . A 58 ASN H . 19892 1 97 . 1 1 58 58 ASN N N 15 122.198 . . . . . . . A 58 ASN N . 19892 1 98 . 1 1 59 59 LYS H H 1 8.276 . . . . . . . A 59 LYS H . 19892 1 99 . 1 1 59 59 LYS N N 15 121.010 . . . . . . . A 59 LYS N . 19892 1 100 . 1 1 60 60 ASN H H 1 8.397 . . . . . . . A 60 ASN H . 19892 1 101 . 1 1 60 60 ASN N N 15 123.086 . . . . . . . A 60 ASN N . 19892 1 102 . 1 1 61 61 GLN H H 1 8.499 . . . . . . . A 61 GLN H . 19892 1 103 . 1 1 61 61 GLN N N 15 120.020 . . . . . . . A 61 GLN N . 19892 1 104 . 1 1 62 62 TYR H H 1 8.650 . . . . . . . A 62 TYR H . 19892 1 105 . 1 1 62 62 TYR N N 15 123.137 . . . . . . . A 62 TYR N . 19892 1 106 . 1 1 63 63 TYR H H 1 8.381 . . . . . . . A 63 TYR H . 19892 1 107 . 1 1 63 63 TYR N N 15 123.929 . . . . . . . A 63 TYR N . 19892 1 108 . 1 1 64 64 GLY H H 1 8.704 . . . . . . . A 64 GLY H . 19892 1 109 . 1 1 64 64 GLY N N 15 106.738 . . . . . . . A 64 GLY N . 19892 1 110 . 1 1 65 65 ILE H H 1 9.140 . . . . . . . A 65 ILE H . 19892 1 111 . 1 1 65 65 ILE N N 15 128.892 . . . . . . . A 65 ILE N . 19892 1 112 . 1 1 66 66 THR H H 1 9.025 . . . . . . . A 66 THR H . 19892 1 113 . 1 1 66 66 THR N N 15 115.392 . . . . . . . A 66 THR N . 19892 1 114 . 1 1 67 67 ALA H H 1 9.387 . . . . . . . A 67 ALA H . 19892 1 115 . 1 1 67 67 ALA N N 15 118.885 . . . . . . . A 67 ALA N . 19892 1 116 . 1 1 68 68 GLY H H 1 9.016 . . . . . . . A 68 GLY H . 19892 1 117 . 1 1 68 68 GLY N N 15 103.875 . . . . . . . A 68 GLY N . 19892 1 118 . 1 1 70 70 ALA H H 1 7.875 . . . . . . . A 70 ALA H . 19892 1 119 . 1 1 70 70 ALA N N 15 120.214 . . . . . . . A 70 ALA N . 19892 1 120 . 1 1 71 71 TYR H H 1 9.786 . . . . . . . A 71 TYR H . 19892 1 121 . 1 1 71 71 TYR N N 15 125.130 . . . . . . . A 71 TYR N . 19892 1 122 . 1 1 72 72 ARG H H 1 8.860 . . . . . . . A 72 ARG H . 19892 1 123 . 1 1 72 72 ARG N N 15 131.150 . . . . . . . A 72 ARG N . 19892 1 124 . 1 1 73 73 ILE H H 1 8.475 . . . . . . . A 73 ILE H . 19892 1 125 . 1 1 73 73 ILE N N 15 129.066 . . . . . . . A 73 ILE N . 19892 1 126 . 1 1 77 77 ALA H H 1 7.817 . . . . . . . A 77 ALA H . 19892 1 127 . 1 1 77 77 ALA N N 15 124.611 . . . . . . . A 77 ALA N . 19892 1 128 . 1 1 78 78 SER H H 1 8.195 . . . . . . . A 78 SER H . 19892 1 129 . 1 1 78 78 SER N N 15 112.605 . . . . . . . A 78 SER N . 19892 1 130 . 1 1 79 79 ILE H H 1 9.072 . . . . . . . A 79 ILE H . 19892 1 131 . 1 1 79 79 ILE N N 15 119.871 . . . . . . . A 79 ILE N . 19892 1 132 . 1 1 80 80 TYR H H 1 8.439 . . . . . . . A 80 TYR H . 19892 1 133 . 1 1 80 80 TYR N N 15 119.773 . . . . . . . A 80 TYR N . 19892 1 134 . 1 1 81 81 GLY H H 1 8.135 . . . . . . . A 81 GLY H . 19892 1 135 . 1 1 81 81 GLY N N 15 105.795 . . . . . . . A 81 GLY N . 19892 1 136 . 1 1 82 82 VAL H H 1 8.553 . . . . . . . A 82 VAL H . 19892 1 137 . 1 1 82 82 VAL N N 15 111.057 . . . . . . . A 82 VAL N . 19892 1 138 . 1 1 83 83 VAL H H 1 9.021 . . . . . . . A 83 VAL H . 19892 1 139 . 1 1 83 83 VAL N N 15 113.157 . . . . . . . A 83 VAL N . 19892 1 140 . 1 1 84 84 GLY H H 1 8.593 . . . . . . . A 84 GLY H . 19892 1 141 . 1 1 84 84 GLY N N 15 107.838 . . . . . . . A 84 GLY N . 19892 1 142 . 1 1 85 85 VAL H H 1 8.977 . . . . . . . A 85 VAL H . 19892 1 143 . 1 1 85 85 VAL N N 15 122.494 . . . . . . . A 85 VAL N . 19892 1 144 . 1 1 86 86 GLY H H 1 8.871 . . . . . . . A 86 GLY H . 19892 1 145 . 1 1 86 86 GLY N N 15 113.663 . . . . . . . A 86 GLY N . 19892 1 146 . 1 1 87 87 TYR H H 1 9.213 . . . . . . . A 87 TYR H . 19892 1 147 . 1 1 87 87 TYR N N 15 123.276 . . . . . . . A 87 TYR N . 19892 1 148 . 1 1 89 89 LYS H H 1 8.130 . . . . . . . A 89 LYS H . 19892 1 149 . 1 1 89 89 LYS N N 15 122.370 . . . . . . . A 89 LYS N . 19892 1 150 . 1 1 91 91 GLN H H 1 8.374 . . . . . . . A 91 GLN H . 19892 1 151 . 1 1 91 91 GLN N N 15 121.297 . . . . . . . A 91 GLN N . 19892 1 152 . 1 1 95 95 TYR H H 1 8.263 . . . . . . . A 95 TYR H . 19892 1 153 . 1 1 95 95 TYR N N 15 123.254 . . . . . . . A 95 TYR N . 19892 1 154 . 1 1 98 98 TYR H H 1 8.110 . . . . . . . A 98 TYR H . 19892 1 155 . 1 1 98 98 TYR N N 15 122.383 . . . . . . . A 98 TYR N . 19892 1 156 . 1 1 99 99 LYS H H 1 8.019 . . . . . . . A 99 LYS H . 19892 1 157 . 1 1 99 99 LYS N N 15 122.511 . . . . . . . A 99 LYS N . 19892 1 158 . 1 1 102 102 THR H H 1 8.167 . . . . . . . A 102 THR H . 19892 1 159 . 1 1 102 102 THR N N 15 113.735 . . . . . . . A 102 THR N . 19892 1 160 . 1 1 103 103 SER H H 1 8.381 . . . . . . . A 103 SER H . 19892 1 161 . 1 1 103 103 SER N N 15 119.198 . . . . . . . A 103 SER N . 19892 1 162 . 1 1 104 104 ASP H H 1 8.203 . . . . . . . A 104 ASP H . 19892 1 163 . 1 1 104 104 ASP N N 15 122.272 . . . . . . . A 104 ASP N . 19892 1 164 . 1 1 105 105 TYR H H 1 8.636 . . . . . . . A 105 TYR H . 19892 1 165 . 1 1 105 105 TYR N N 15 116.595 . . . . . . . A 105 TYR N . 19892 1 166 . 1 1 106 106 GLY H H 1 9.253 . . . . . . . A 106 GLY H . 19892 1 167 . 1 1 106 106 GLY N N 15 108.162 . . . . . . . A 106 GLY N . 19892 1 168 . 1 1 107 107 PHE H H 1 8.777 . . . . . . . A 107 PHE H . 19892 1 169 . 1 1 107 107 PHE N N 15 121.007 . . . . . . . A 107 PHE N . 19892 1 170 . 1 1 109 109 TYR H H 1 8.596 . . . . . . . A 109 TYR H . 19892 1 171 . 1 1 109 109 TYR N N 15 117.796 . . . . . . . A 109 TYR N . 19892 1 172 . 1 1 110 110 GLY H H 1 9.008 . . . . . . . A 110 GLY H . 19892 1 173 . 1 1 110 110 GLY N N 15 105.777 . . . . . . . A 110 GLY N . 19892 1 174 . 1 1 111 111 ALA H H 1 8.492 . . . . . . . A 111 ALA H . 19892 1 175 . 1 1 111 111 ALA N N 15 118.846 . . . . . . . A 111 ALA N . 19892 1 176 . 1 1 112 112 GLY H H 1 7.893 . . . . . . . A 112 GLY H . 19892 1 177 . 1 1 112 112 GLY N N 15 105.658 . . . . . . . A 112 GLY N . 19892 1 178 . 1 1 113 113 LEU H H 1 9.009 . . . . . . . A 113 LEU H . 19892 1 179 . 1 1 113 113 LEU N N 15 116.176 . . . . . . . A 113 LEU N . 19892 1 180 . 1 1 114 114 GLN H H 1 7.930 . . . . . . . A 114 GLN H . 19892 1 181 . 1 1 114 114 GLN N N 15 115.313 . . . . . . . A 114 GLN N . 19892 1 182 . 1 1 116 116 ASN H H 1 9.498 . . . . . . . A 116 ASN H . 19892 1 183 . 1 1 116 116 ASN N N 15 119.872 . . . . . . . A 116 ASN N . 19892 1 184 . 1 1 118 118 MET H H 1 7.330 . . . . . . . A 118 MET H . 19892 1 185 . 1 1 118 118 MET N N 15 109.702 . . . . . . . A 118 MET N . 19892 1 186 . 1 1 119 119 GLU H H 1 9.090 . . . . . . . A 119 GLU H . 19892 1 187 . 1 1 119 119 GLU N N 15 120.422 . . . . . . . A 119 GLU N . 19892 1 188 . 1 1 120 120 ASN H H 1 8.385 . . . . . . . A 120 ASN H . 19892 1 189 . 1 1 120 120 ASN N N 15 111.509 . . . . . . . A 120 ASN N . 19892 1 190 . 1 1 121 121 VAL H H 1 7.551 . . . . . . . A 121 VAL H . 19892 1 191 . 1 1 121 121 VAL N N 15 117.347 . . . . . . . A 121 VAL N . 19892 1 192 . 1 1 122 122 ALA H H 1 8.209 . . . . . . . A 122 ALA H . 19892 1 193 . 1 1 122 122 ALA N N 15 126.585 . . . . . . . A 122 ALA N . 19892 1 194 . 1 1 123 123 LEU H H 1 9.050 . . . . . . . A 123 LEU H . 19892 1 195 . 1 1 123 123 LEU N N 15 120.129 . . . . . . . A 123 LEU N . 19892 1 196 . 1 1 124 124 ASP H H 1 8.603 . . . . . . . A 124 ASP H . 19892 1 197 . 1 1 124 124 ASP N N 15 126.759 . . . . . . . A 124 ASP N . 19892 1 198 . 1 1 125 125 PHE H H 1 8.705 . . . . . . . A 125 PHE H . 19892 1 199 . 1 1 125 125 PHE N N 15 122.992 . . . . . . . A 125 PHE N . 19892 1 200 . 1 1 126 126 SER H H 1 9.364 . . . . . . . A 126 SER H . 19892 1 201 . 1 1 126 126 SER N N 15 118.579 . . . . . . . A 126 SER N . 19892 1 202 . 1 1 129 129 GLN H H 1 9.398 . . . . . . . A 129 GLN H . 19892 1 203 . 1 1 129 129 GLN N N 15 128.676 . . . . . . . A 129 GLN N . 19892 1 204 . 1 1 131 131 ARG H H 1 7.826 . . . . . . . A 131 ARG H . 19892 1 205 . 1 1 131 131 ARG N N 15 126.760 . . . . . . . A 131 ARG N . 19892 1 206 . 1 1 132 132 ILE H H 1 8.799 . . . . . . . A 132 ILE H . 19892 1 207 . 1 1 132 132 ILE N N 15 129.144 . . . . . . . A 132 ILE N . 19892 1 208 . 1 1 133 133 ARG H H 1 9.414 . . . . . . . A 133 ARG H . 19892 1 209 . 1 1 133 133 ARG N N 15 127.114 . . . . . . . A 133 ARG N . 19892 1 210 . 1 1 135 135 VAL H H 1 8.307 . . . . . . . A 135 VAL H . 19892 1 211 . 1 1 135 135 VAL N N 15 124.503 . . . . . . . A 135 VAL N . 19892 1 212 . 1 1 136 136 ASP H H 1 8.001 . . . . . . . A 136 ASP H . 19892 1 213 . 1 1 136 136 ASP N N 15 127.436 . . . . . . . A 136 ASP N . 19892 1 214 . 1 1 137 137 VAL H H 1 8.756 . . . . . . . A 137 VAL H . 19892 1 215 . 1 1 137 137 VAL N N 15 123.910 . . . . . . . A 137 VAL N . 19892 1 216 . 1 1 138 138 GLY H H 1 8.349 . . . . . . . A 138 GLY H . 19892 1 217 . 1 1 138 138 GLY N N 15 116.455 . . . . . . . A 138 GLY N . 19892 1 218 . 1 1 139 139 THR H H 1 8.727 . . . . . . . A 139 THR H . 19892 1 219 . 1 1 139 139 THR N N 15 124.794 . . . . . . . A 139 THR N . 19892 1 220 . 1 1 141 141 ILE H H 1 9.099 . . . . . . . A 141 ILE H . 19892 1 221 . 1 1 141 141 ILE N N 15 124.275 . . . . . . . A 141 ILE N . 19892 1 222 . 1 1 142 142 ALA H H 1 8.499 . . . . . . . A 142 ALA H . 19892 1 223 . 1 1 142 142 ALA N N 15 127.355 . . . . . . . A 142 ALA N . 19892 1 224 . 1 1 143 143 GLY H H 1 9.570 . . . . . . . A 143 GLY H . 19892 1 225 . 1 1 143 143 GLY N N 15 108.725 . . . . . . . A 143 GLY N . 19892 1 226 . 1 1 144 144 VAL H H 1 8.868 . . . . . . . A 144 VAL H . 19892 1 227 . 1 1 144 144 VAL N N 15 114.300 . . . . . . . A 144 VAL N . 19892 1 228 . 1 1 145 145 GLY H H 1 8.718 . . . . . . . A 145 GLY H . 19892 1 229 . 1 1 145 145 GLY N N 15 107.482 . . . . . . . A 145 GLY N . 19892 1 230 . 1 1 146 146 TYR H H 1 8.411 . . . . . . . A 146 TYR H . 19892 1 231 . 1 1 146 146 TYR N N 15 121.832 . . . . . . . A 146 TYR N . 19892 1 232 . 1 1 147 147 ARG H H 1 7.621 . . . . . . . A 147 ARG H . 19892 1 233 . 1 1 147 147 ARG N N 15 130.069 . . . . . . . A 147 ARG N . 19892 1 234 . 1 1 148 148 PHE H H 1 8.886 . . . . . . . A 148 PHE H . 19892 1 235 . 1 1 148 148 PHE N N 15 127.839 . . . . . . . A 148 PHE N . 19892 1 stop_ save_