data_30163 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30163 _Entry.Title ; NMR Structure of Apo-form Human Tear Lipocalin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-08-28 _Entry.Accession_date 2016-08-28 _Entry.Last_release_date 2016-11-11 _Entry.Original_release_date 2016-11-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 H. Vogel H. J. . . 30163 2 Z. Liu Z. . . . 30163 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'TRANSPORT PROTEIN' . 30163 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30163 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 132 30163 '1H chemical shifts' 132 30163 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 . . 2017-08-22 . original BMRB . 30163 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5T43 'BMRB Entry Tracking System' 30163 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30163 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR Structure of Apo-form Human Tear Lipocalin ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Vogel H. J. . . 30163 1 2 Z. Liu Z. . . . 30163 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30163 _Assembly.ID 1 _Assembly.Name Lipocalin-1 _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 . . . . . . 30163 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30163 _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 ; HHLLASDEEIQDVSGTWYLK AMTVDREFPEMNLESVTPMT LTTLEGGNLEAKVTMLISGR CQEVKAVLEKTDEPGKYTAD GGKHVAYIIRSHVKDHYIFY SEGELHGKPVRGVKLVGRDP KNNLEALEDFEKAAGARGLS TESILIPRQSETCSPGSD ; _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 158 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17453.652 _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 TP na 30163 1 'Tear lipocalin' na 30163 1 'Tear prealbumin' na 30163 1 Tlc na 30163 1 'VEG protein' na 30163 1 'Von Ebner gland protein' na 30163 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 . HIS . 30163 1 2 . HIS . 30163 1 3 . LEU . 30163 1 4 . LEU . 30163 1 5 . ALA . 30163 1 6 . SER . 30163 1 7 . ASP . 30163 1 8 . GLU . 30163 1 9 . GLU . 30163 1 10 . ILE . 30163 1 11 . GLN . 30163 1 12 . ASP . 30163 1 13 . VAL . 30163 1 14 . SER . 30163 1 15 . GLY . 30163 1 16 . THR . 30163 1 17 . TRP . 30163 1 18 . TYR . 30163 1 19 . LEU . 30163 1 20 . LYS . 30163 1 21 . ALA . 30163 1 22 . MET . 30163 1 23 . THR . 30163 1 24 . VAL . 30163 1 25 . ASP . 30163 1 26 . ARG . 30163 1 27 . GLU . 30163 1 28 . PHE . 30163 1 29 . PRO . 30163 1 30 . GLU . 30163 1 31 . MET . 30163 1 32 . ASN . 30163 1 33 . LEU . 30163 1 34 . GLU . 30163 1 35 . SER . 30163 1 36 . VAL . 30163 1 37 . THR . 30163 1 38 . PRO . 30163 1 39 . MET . 30163 1 40 . THR . 30163 1 41 . LEU . 30163 1 42 . THR . 30163 1 43 . THR . 30163 1 44 . LEU . 30163 1 45 . GLU . 30163 1 46 . GLY . 30163 1 47 . GLY . 30163 1 48 . ASN . 30163 1 49 . LEU . 30163 1 50 . GLU . 30163 1 51 . ALA . 30163 1 52 . LYS . 30163 1 53 . VAL . 30163 1 54 . THR . 30163 1 55 . MET . 30163 1 56 . LEU . 30163 1 57 . ILE . 30163 1 58 . SER . 30163 1 59 . GLY . 30163 1 60 . ARG . 30163 1 61 . CYS . 30163 1 62 . GLN . 30163 1 63 . GLU . 30163 1 64 . VAL . 30163 1 65 . LYS . 30163 1 66 . ALA . 30163 1 67 . VAL . 30163 1 68 . LEU . 30163 1 69 . GLU . 30163 1 70 . LYS . 30163 1 71 . THR . 30163 1 72 . ASP . 30163 1 73 . GLU . 30163 1 74 . PRO . 30163 1 75 . GLY . 30163 1 76 . LYS . 30163 1 77 . TYR . 30163 1 78 . THR . 30163 1 79 . ALA . 30163 1 80 . ASP . 30163 1 81 . GLY . 30163 1 82 . GLY . 30163 1 83 . LYS . 30163 1 84 . HIS . 30163 1 85 . VAL . 30163 1 86 . ALA . 30163 1 87 . TYR . 30163 1 88 . ILE . 30163 1 89 . ILE . 30163 1 90 . ARG . 30163 1 91 . SER . 30163 1 92 . HIS . 30163 1 93 . VAL . 30163 1 94 . LYS . 30163 1 95 . ASP . 30163 1 96 . HIS . 30163 1 97 . TYR . 30163 1 98 . ILE . 30163 1 99 . PHE . 30163 1 100 . TYR . 30163 1 101 . SER . 30163 1 102 . GLU . 30163 1 103 . GLY . 30163 1 104 . GLU . 30163 1 105 . LEU . 30163 1 106 . HIS . 30163 1 107 . GLY . 30163 1 108 . LYS . 30163 1 109 . PRO . 30163 1 110 . VAL . 30163 1 111 . ARG . 30163 1 112 . GLY . 30163 1 113 . VAL . 30163 1 114 . LYS . 30163 1 115 . LEU . 30163 1 116 . VAL . 30163 1 117 . GLY . 30163 1 118 . ARG . 30163 1 119 . ASP . 30163 1 120 . PRO . 30163 1 121 . LYS . 30163 1 122 . ASN . 30163 1 123 . ASN . 30163 1 124 . LEU . 30163 1 125 . GLU . 30163 1 126 . ALA . 30163 1 127 . LEU . 30163 1 128 . GLU . 30163 1 129 . ASP . 30163 1 130 . PHE . 30163 1 131 . GLU . 30163 1 132 . LYS . 30163 1 133 . ALA . 30163 1 134 . ALA . 30163 1 135 . GLY . 30163 1 136 . ALA . 30163 1 137 . ARG . 30163 1 138 . GLY . 30163 1 139 . LEU . 30163 1 140 . SER . 30163 1 141 . THR . 30163 1 142 . GLU . 30163 1 143 . SER . 30163 1 144 . ILE . 30163 1 145 . LEU . 30163 1 146 . ILE . 30163 1 147 . PRO . 30163 1 148 . ARG . 30163 1 149 . GLN . 30163 1 150 . SER . 30163 1 151 . GLU . 30163 1 152 . THR . 30163 1 153 . CYS . 30163 1 154 . SER . 30163 1 155 . PRO . 30163 1 156 . GLY . 30163 1 157 . SER . 30163 1 158 . ASP . 30163 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 . HIS 1 1 30163 1 . HIS 2 2 30163 1 . LEU 3 3 30163 1 . LEU 4 4 30163 1 . ALA 5 5 30163 1 . SER 6 6 30163 1 . ASP 7 7 30163 1 . GLU 8 8 30163 1 . GLU 9 9 30163 1 . ILE 10 10 30163 1 . GLN 11 11 30163 1 . ASP 12 12 30163 1 . VAL 13 13 30163 1 . SER 14 14 30163 1 . GLY 15 15 30163 1 . THR 16 16 30163 1 . TRP 17 17 30163 1 . TYR 18 18 30163 1 . LEU 19 19 30163 1 . LYS 20 20 30163 1 . ALA 21 21 30163 1 . MET 22 22 30163 1 . THR 23 23 30163 1 . VAL 24 24 30163 1 . ASP 25 25 30163 1 . ARG 26 26 30163 1 . GLU 27 27 30163 1 . PHE 28 28 30163 1 . PRO 29 29 30163 1 . GLU 30 30 30163 1 . MET 31 31 30163 1 . ASN 32 32 30163 1 . LEU 33 33 30163 1 . GLU 34 34 30163 1 . SER 35 35 30163 1 . VAL 36 36 30163 1 . THR 37 37 30163 1 . PRO 38 38 30163 1 . MET 39 39 30163 1 . THR 40 40 30163 1 . LEU 41 41 30163 1 . THR 42 42 30163 1 . THR 43 43 30163 1 . LEU 44 44 30163 1 . GLU 45 45 30163 1 . GLY 46 46 30163 1 . GLY 47 47 30163 1 . ASN 48 48 30163 1 . LEU 49 49 30163 1 . GLU 50 50 30163 1 . ALA 51 51 30163 1 . LYS 52 52 30163 1 . VAL 53 53 30163 1 . THR 54 54 30163 1 . MET 55 55 30163 1 . LEU 56 56 30163 1 . ILE 57 57 30163 1 . SER 58 58 30163 1 . GLY 59 59 30163 1 . ARG 60 60 30163 1 . CYS 61 61 30163 1 . GLN 62 62 30163 1 . GLU 63 63 30163 1 . VAL 64 64 30163 1 . LYS 65 65 30163 1 . ALA 66 66 30163 1 . VAL 67 67 30163 1 . LEU 68 68 30163 1 . GLU 69 69 30163 1 . LYS 70 70 30163 1 . THR 71 71 30163 1 . ASP 72 72 30163 1 . GLU 73 73 30163 1 . PRO 74 74 30163 1 . GLY 75 75 30163 1 . LYS 76 76 30163 1 . TYR 77 77 30163 1 . THR 78 78 30163 1 . ALA 79 79 30163 1 . ASP 80 80 30163 1 . GLY 81 81 30163 1 . GLY 82 82 30163 1 . LYS 83 83 30163 1 . HIS 84 84 30163 1 . VAL 85 85 30163 1 . ALA 86 86 30163 1 . TYR 87 87 30163 1 . ILE 88 88 30163 1 . ILE 89 89 30163 1 . ARG 90 90 30163 1 . SER 91 91 30163 1 . HIS 92 92 30163 1 . VAL 93 93 30163 1 . LYS 94 94 30163 1 . ASP 95 95 30163 1 . HIS 96 96 30163 1 . TYR 97 97 30163 1 . ILE 98 98 30163 1 . PHE 99 99 30163 1 . TYR 100 100 30163 1 . SER 101 101 30163 1 . GLU 102 102 30163 1 . GLY 103 103 30163 1 . GLU 104 104 30163 1 . LEU 105 105 30163 1 . HIS 106 106 30163 1 . GLY 107 107 30163 1 . LYS 108 108 30163 1 . PRO 109 109 30163 1 . VAL 110 110 30163 1 . ARG 111 111 30163 1 . GLY 112 112 30163 1 . VAL 113 113 30163 1 . LYS 114 114 30163 1 . LEU 115 115 30163 1 . VAL 116 116 30163 1 . GLY 117 117 30163 1 . ARG 118 118 30163 1 . ASP 119 119 30163 1 . PRO 120 120 30163 1 . LYS 121 121 30163 1 . ASN 122 122 30163 1 . ASN 123 123 30163 1 . LEU 124 124 30163 1 . GLU 125 125 30163 1 . ALA 126 126 30163 1 . LEU 127 127 30163 1 . GLU 128 128 30163 1 . ASP 129 129 30163 1 . PHE 130 130 30163 1 . GLU 131 131 30163 1 . LYS 132 132 30163 1 . ALA 133 133 30163 1 . ALA 134 134 30163 1 . GLY 135 135 30163 1 . ALA 136 136 30163 1 . ARG 137 137 30163 1 . GLY 138 138 30163 1 . LEU 139 139 30163 1 . SER 140 140 30163 1 . THR 141 141 30163 1 . GLU 142 142 30163 1 . SER 143 143 30163 1 . ILE 144 144 30163 1 . LEU 145 145 30163 1 . ILE 146 146 30163 1 . PRO 147 147 30163 1 . ARG 148 148 30163 1 . GLN 149 149 30163 1 . SER 150 150 30163 1 . GLU 151 151 30163 1 . THR 152 152 30163 1 . CYS 153 153 30163 1 . SER 154 154 30163 1 . PRO 155 155 30163 1 . GLY 156 156 30163 1 . SER 157 157 30163 1 . ASP 158 158 30163 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 30163 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'LCN1, VEGP' . 30163 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 30163 _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 'BL21-Gold(DE3)pLysS AG'" . . 866768 . . . . . . . . . . . . 30163 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30163 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM [U-99% 13C; U-99% 15N] Lipocalin, 90 % H2O, 10 % D2O, 50 mM sodium phosphate, 0.04 % sodium azide, 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 D2O 'natural abundance' . . . . . . 10 . . % 1 . . . 30163 1 2 H2O 'natural abundance' . . . . . . 90 . . % 1 . . . 30163 1 3 Lipocalin '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.0 . . mM 0.1 . . . 30163 1 4 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % 0.001 . . . 30163 1 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM 1 . . . 30163 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 30163 _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' 50 . mM 30163 1 pH 7.4 . pH 30163 1 pressure 1 . atm 30163 1 temperature 310 . K 30163 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30163 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30163 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30163 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30163 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30163 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30163 2 'peak picking' 30163 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30163 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30163 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30163 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 30163 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30163 _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 Avance . 700 . . . 30163 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 30163 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30163 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30163 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30163 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30163 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30163 1 6 '3D HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30163 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 30163 _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 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30163 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 30163 _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 HSQC' . . . 30163 1 2 '2D 1H-13C HSQC' . . . 30163 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 30163 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 LEU H H 1 8.277 . . 1 . . . A 3 LEU H . 30163 1 2 . 1 1 3 3 LEU N N 15 123.087 . . 1 . . . A 3 LEU N . 30163 1 3 . 1 1 4 4 LEU H H 1 8.064 . . 1 . . . A 4 LEU H . 30163 1 4 . 1 1 4 4 LEU N N 15 121.266 . . 1 . . . A 4 LEU N . 30163 1 5 . 1 1 5 5 ALA H H 1 8.324 . . 1 . . . A 5 ALA H . 30163 1 6 . 1 1 5 5 ALA N N 15 124.029 . . 1 . . . A 5 ALA N . 30163 1 7 . 1 1 6 6 SER H H 1 8.404 . . 1 . . . A 6 SER H . 30163 1 8 . 1 1 6 6 SER N N 15 114.967 . . 1 . . . A 6 SER N . 30163 1 9 . 1 1 7 7 ASP H H 1 8.606 . . 1 . . . A 7 ASP H . 30163 1 10 . 1 1 7 7 ASP N N 15 121.633 . . 1 . . . A 7 ASP N . 30163 1 11 . 1 1 8 8 GLU H H 1 8.481 . . 1 . . . A 8 GLU H . 30163 1 12 . 1 1 8 8 GLU N N 15 119.129 . . 1 . . . A 8 GLU N . 30163 1 13 . 1 1 9 9 GLU H H 1 7.970 . . 1 . . . A 9 GLU H . 30163 1 14 . 1 1 9 9 GLU N N 15 120.181 . . 1 . . . A 9 GLU N . 30163 1 15 . 1 1 10 10 ILE H H 1 8.019 . . 1 . . . A 10 ILE H . 30163 1 16 . 1 1 10 10 ILE N N 15 121.323 . . 1 . . . A 10 ILE N . 30163 1 17 . 1 1 13 13 VAL H H 1 7.676 . . 1 . . . A 13 VAL H . 30163 1 18 . 1 1 13 13 VAL N N 15 117.169 . . 1 . . . A 13 VAL N . 30163 1 19 . 1 1 14 14 SER H H 1 7.911 . . 1 . . . A 14 SER H . 30163 1 20 . 1 1 14 14 SER N N 15 115.341 . . 1 . . . A 14 SER N . 30163 1 21 . 1 1 15 15 GLY H H 1 9.304 . . 1 . . . A 15 GLY H . 30163 1 22 . 1 1 15 15 GLY N N 15 111.249 . . 1 . . . A 15 GLY N . 30163 1 23 . 1 1 16 16 THR H H 1 8.433 . . 1 . . . A 16 THR H . 30163 1 24 . 1 1 16 16 THR N N 15 119.188 . . 1 . . . A 16 THR N . 30163 1 25 . 1 1 17 17 TRP H H 1 9.077 . . 1 . . . A 17 TRP H . 30163 1 26 . 1 1 17 17 TRP N N 15 129.279 . . 1 . . . A 17 TRP N . 30163 1 27 . 1 1 18 18 TYR H H 1 9.285 . . 1 . . . A 18 TYR H . 30163 1 28 . 1 1 18 18 TYR N N 15 117.301 . . 1 . . . A 18 TYR N . 30163 1 29 . 1 1 19 19 LEU H H 1 10.292 . . 1 . . . A 19 LEU H . 30163 1 30 . 1 1 19 19 LEU N N 15 128.509 . . 1 . . . A 19 LEU N . 30163 1 31 . 1 1 20 20 LYS H H 1 8.671 . . 1 . . . A 20 LYS H . 30163 1 32 . 1 1 20 20 LYS N N 15 124.390 . . 1 . . . A 20 LYS N . 30163 1 33 . 1 1 21 21 ALA H H 1 7.428 . . 1 . . . A 21 ALA H . 30163 1 34 . 1 1 21 21 ALA N N 15 115.811 . . 1 . . . A 21 ALA N . 30163 1 35 . 1 1 22 22 MET H H 1 8.866 . . 1 . . . A 22 MET H . 30163 1 36 . 1 1 22 22 MET N N 15 115.629 . . 1 . . . A 22 MET N . 30163 1 37 . 1 1 23 23 THR H H 1 8.442 . . 1 . . . A 23 THR H . 30163 1 38 . 1 1 23 23 THR N N 15 112.193 . . 1 . . . A 23 THR N . 30163 1 39 . 1 1 24 24 VAL H H 1 8.356 . . 1 . . . A 24 VAL H . 30163 1 40 . 1 1 24 24 VAL N N 15 118.096 . . 1 . . . A 24 VAL N . 30163 1 41 . 1 1 25 25 ASP H H 1 8.413 . . 1 . . . A 25 ASP H . 30163 1 42 . 1 1 25 25 ASP N N 15 122.887 . . 1 . . . A 25 ASP N . 30163 1 43 . 1 1 27 27 GLU H H 1 8.642 . . 1 . . . A 27 GLU H . 30163 1 44 . 1 1 27 27 GLU N N 15 118.052 . . 1 . . . A 27 GLU N . 30163 1 45 . 1 1 28 28 PHE H H 1 7.911 . . 1 . . . A 28 PHE H . 30163 1 46 . 1 1 28 28 PHE N N 15 119.670 . . 1 . . . A 28 PHE N . 30163 1 47 . 1 1 30 30 GLU H H 1 8.958 . . 1 . . . A 30 GLU H . 30163 1 48 . 1 1 30 30 GLU N N 15 118.852 . . 1 . . . A 30 GLU N . 30163 1 49 . 1 1 31 31 MET H H 1 7.944 . . 1 . . . A 31 MET H . 30163 1 50 . 1 1 31 31 MET N N 15 119.044 . . 1 . . . A 31 MET N . 30163 1 51 . 1 1 33 33 LEU H H 1 7.667 . . 1 . . . A 33 LEU H . 30163 1 52 . 1 1 33 33 LEU N N 15 122.915 . . 1 . . . A 33 LEU N . 30163 1 53 . 1 1 34 34 GLU H H 1 9.233 . . 1 . . . A 34 GLU H . 30163 1 54 . 1 1 34 34 GLU N N 15 126.983 . . 1 . . . A 34 GLU N . 30163 1 55 . 1 1 35 35 SER H H 1 7.519 . . 1 . . . A 35 SER H . 30163 1 56 . 1 1 35 35 SER N N 15 110.189 . . 1 . . . A 35 SER N . 30163 1 57 . 1 1 36 36 VAL H H 1 8.512 . . 1 . . . A 36 VAL H . 30163 1 58 . 1 1 36 36 VAL N N 15 114.484 . . 1 . . . A 36 VAL N . 30163 1 59 . 1 1 37 37 THR H H 1 7.932 . . 1 . . . A 37 THR H . 30163 1 60 . 1 1 37 37 THR N N 15 114.260 . . 1 . . . A 37 THR N . 30163 1 61 . 1 1 39 39 MET H H 1 9.149 . . 1 . . . A 39 MET H . 30163 1 62 . 1 1 39 39 MET N N 15 124.924 . . 1 . . . A 39 MET N . 30163 1 63 . 1 1 40 40 THR H H 1 9.013 . . 1 . . . A 40 THR H . 30163 1 64 . 1 1 40 40 THR N N 15 118.904 . . 1 . . . A 40 THR N . 30163 1 65 . 1 1 41 41 LEU H H 1 9.091 . . 1 . . . A 41 LEU H . 30163 1 66 . 1 1 41 41 LEU N N 15 128.010 . . 1 . . . A 41 LEU N . 30163 1 67 . 1 1 42 42 THR H H 1 8.980 . . 1 . . . A 42 THR H . 30163 1 68 . 1 1 42 42 THR N N 15 120.288 . . 1 . . . A 42 THR N . 30163 1 69 . 1 1 43 43 THR H H 1 8.592 . . 1 . . . A 43 THR H . 30163 1 70 . 1 1 43 43 THR N N 15 121.971 . . 1 . . . A 43 THR N . 30163 1 71 . 1 1 44 44 LEU H H 1 8.693 . . 1 . . . A 44 LEU H . 30163 1 72 . 1 1 44 44 LEU N N 15 127.624 . . 1 . . . A 44 LEU N . 30163 1 73 . 1 1 45 45 GLU H H 1 8.436 . . 1 . . . A 45 GLU H . 30163 1 74 . 1 1 45 45 GLU N N 15 121.337 . . 1 . . . A 45 GLU N . 30163 1 75 . 1 1 47 47 GLY H H 1 8.261 . . 1 . . . A 47 GLY H . 30163 1 76 . 1 1 47 47 GLY N N 15 106.817 . . 1 . . . A 47 GLY N . 30163 1 77 . 1 1 48 48 ASN H H 1 7.087 . . 1 . . . A 48 ASN H . 30163 1 78 . 1 1 48 48 ASN N N 15 118.411 . . 1 . . . A 48 ASN N . 30163 1 79 . 1 1 49 49 LEU H H 1 8.880 . . 1 . . . A 49 LEU H . 30163 1 80 . 1 1 49 49 LEU N N 15 120.424 . . 1 . . . A 49 LEU N . 30163 1 81 . 1 1 50 50 GLU H H 1 9.027 . . 1 . . . A 50 GLU H . 30163 1 82 . 1 1 50 50 GLU N N 15 123.491 . . 1 . . . A 50 GLU N . 30163 1 83 . 1 1 51 51 ALA H H 1 9.109 . . 1 . . . A 51 ALA H . 30163 1 84 . 1 1 51 51 ALA N N 15 131.266 . . 1 . . . A 51 ALA N . 30163 1 85 . 1 1 52 52 LYS H H 1 8.656 . . 1 . . . A 52 LYS H . 30163 1 86 . 1 1 52 52 LYS N N 15 122.673 . . 1 . . . A 52 LYS N . 30163 1 87 . 1 1 53 53 VAL H H 1 8.579 . . 1 . . . A 53 VAL H . 30163 1 88 . 1 1 53 53 VAL N N 15 123.074 . . 1 . . . A 53 VAL N . 30163 1 89 . 1 1 54 54 THR H H 1 7.485 . . 1 . . . A 54 THR H . 30163 1 90 . 1 1 54 54 THR N N 15 121.844 . . 1 . . . A 54 THR N . 30163 1 91 . 1 1 55 55 MET H H 1 8.908 . . 1 . . . A 55 MET H . 30163 1 92 . 1 1 55 55 MET N N 15 124.555 . . 1 . . . A 55 MET N . 30163 1 93 . 1 1 56 56 LEU H H 1 8.638 . . 1 . . . A 56 LEU H . 30163 1 94 . 1 1 56 56 LEU N N 15 126.761 . . 1 . . . A 56 LEU N . 30163 1 95 . 1 1 57 57 ILE H H 1 8.839 . . 1 . . . A 57 ILE H . 30163 1 96 . 1 1 57 57 ILE N N 15 127.214 . . 1 . . . A 57 ILE N . 30163 1 97 . 1 1 58 58 SER H H 1 8.910 . . 1 . . . A 58 SER H . 30163 1 98 . 1 1 58 58 SER N N 15 123.818 . . 1 . . . A 58 SER N . 30163 1 99 . 1 1 59 59 GLY H H 1 8.620 . . 1 . . . A 59 GLY H . 30163 1 100 . 1 1 59 59 GLY N N 15 103.922 . . 1 . . . A 59 GLY N . 30163 1 101 . 1 1 60 60 ARG H H 1 7.920 . . 1 . . . A 60 ARG H . 30163 1 102 . 1 1 60 60 ARG N N 15 120.145 . . 1 . . . A 60 ARG N . 30163 1 103 . 1 1 61 61 CYS H H 1 8.682 . . 1 . . . A 61 CYS H . 30163 1 104 . 1 1 61 61 CYS N N 15 121.787 . . 1 . . . A 61 CYS N . 30163 1 105 . 1 1 62 62 GLN H H 1 9.477 . . 1 . . . A 62 GLN H . 30163 1 106 . 1 1 62 62 GLN N N 15 126.091 . . 1 . . . A 62 GLN N . 30163 1 107 . 1 1 63 63 GLU H H 1 8.879 . . 1 . . . A 63 GLU H . 30163 1 108 . 1 1 63 63 GLU N N 15 128.339 . . 1 . . . A 63 GLU N . 30163 1 109 . 1 1 64 64 VAL H H 1 9.195 . . 1 . . . A 64 VAL H . 30163 1 110 . 1 1 64 64 VAL N N 15 129.863 . . 1 . . . A 64 VAL N . 30163 1 111 . 1 1 65 65 LYS H H 1 8.543 . . 1 . . . A 65 LYS H . 30163 1 112 . 1 1 65 65 LYS N N 15 128.322 . . 1 . . . A 65 LYS N . 30163 1 113 . 1 1 66 66 ALA H H 1 8.849 . . 1 . . . A 66 ALA H . 30163 1 114 . 1 1 66 66 ALA N N 15 128.084 . . 1 . . . A 66 ALA N . 30163 1 115 . 1 1 67 67 VAL H H 1 8.334 . . 1 . . . A 67 VAL H . 30163 1 116 . 1 1 67 67 VAL N N 15 122.376 . . 1 . . . A 67 VAL N . 30163 1 117 . 1 1 68 68 LEU H H 1 9.395 . . 1 . . . A 68 LEU H . 30163 1 118 . 1 1 68 68 LEU N N 15 129.897 . . 1 . . . A 68 LEU N . 30163 1 119 . 1 1 69 69 GLU H H 1 9.718 . . 1 . . . A 69 GLU H . 30163 1 120 . 1 1 69 69 GLU N N 15 124.199 . . 1 . . . A 69 GLU N . 30163 1 121 . 1 1 70 70 LYS H H 1 8.276 . . 1 . . . A 70 LYS H . 30163 1 122 . 1 1 70 70 LYS N N 15 124.148 . . 1 . . . A 70 LYS N . 30163 1 123 . 1 1 71 71 THR H H 1 7.699 . . 1 . . . A 71 THR H . 30163 1 124 . 1 1 71 71 THR N N 15 114.037 . . 1 . . . A 71 THR N . 30163 1 125 . 1 1 72 72 ASP H H 1 8.393 . . 1 . . . A 72 ASP H . 30163 1 126 . 1 1 72 72 ASP N N 15 116.574 . . 1 . . . A 72 ASP N . 30163 1 127 . 1 1 73 73 GLU H H 1 8.128 . . 1 . . . A 73 GLU H . 30163 1 128 . 1 1 73 73 GLU N N 15 122.537 . . 1 . . . A 73 GLU N . 30163 1 129 . 1 1 75 75 GLY H H 1 8.660 . . 1 . . . A 75 GLY H . 30163 1 130 . 1 1 75 75 GLY N N 15 111.302 . . 1 . . . A 75 GLY N . 30163 1 131 . 1 1 76 76 LYS H H 1 7.491 . . 1 . . . A 76 LYS H . 30163 1 132 . 1 1 76 76 LYS N N 15 120.164 . . 1 . . . A 76 LYS N . 30163 1 133 . 1 1 77 77 TYR H H 1 9.468 . . 1 . . . A 77 TYR H . 30163 1 134 . 1 1 77 77 TYR N N 15 129.434 . . 1 . . . A 77 TYR N . 30163 1 135 . 1 1 78 78 THR H H 1 9.233 . . 1 . . . A 78 THR H . 30163 1 136 . 1 1 78 78 THR N N 15 109.944 . . 1 . . . A 78 THR N . 30163 1 137 . 1 1 79 79 ALA H H 1 8.815 . . 1 . . . A 79 ALA H . 30163 1 138 . 1 1 79 79 ALA N N 15 121.795 . . 1 . . . A 79 ALA N . 30163 1 139 . 1 1 80 80 ASP H H 1 9.065 . . 1 . . . A 80 ASP H . 30163 1 140 . 1 1 80 80 ASP N N 15 119.163 . . 1 . . . A 80 ASP N . 30163 1 141 . 1 1 81 81 GLY H H 1 9.042 . . 1 . . . A 81 GLY H . 30163 1 142 . 1 1 81 81 GLY N N 15 108.721 . . 1 . . . A 81 GLY N . 30163 1 143 . 1 1 82 82 GLY H H 1 7.943 . . 1 . . . A 82 GLY H . 30163 1 144 . 1 1 82 82 GLY N N 15 106.387 . . 1 . . . A 82 GLY N . 30163 1 145 . 1 1 83 83 LYS H H 1 7.431 . . 1 . . . A 83 LYS H . 30163 1 146 . 1 1 83 83 LYS N N 15 119.309 . . 1 . . . A 83 LYS N . 30163 1 147 . 1 1 84 84 HIS H H 1 7.885 . . 1 . . . A 84 HIS H . 30163 1 148 . 1 1 84 84 HIS N N 15 116.859 . . 1 . . . A 84 HIS N . 30163 1 149 . 1 1 85 85 VAL H H 1 8.496 . . 1 . . . A 85 VAL H . 30163 1 150 . 1 1 85 85 VAL N N 15 122.969 . . 1 . . . A 85 VAL N . 30163 1 151 . 1 1 86 86 ALA H H 1 8.810 . . 1 . . . A 86 ALA H . 30163 1 152 . 1 1 86 86 ALA N N 15 127.203 . . 1 . . . A 86 ALA N . 30163 1 153 . 1 1 87 87 TYR H H 1 9.304 . . 1 . . . A 87 TYR H . 30163 1 154 . 1 1 87 87 TYR N N 15 118.100 . . 1 . . . A 87 TYR N . 30163 1 155 . 1 1 88 88 ILE H H 1 9.012 . . 1 . . . A 88 ILE H . 30163 1 156 . 1 1 88 88 ILE N N 15 122.539 . . 1 . . . A 88 ILE N . 30163 1 157 . 1 1 89 89 ILE H H 1 9.247 . . 1 . . . A 89 ILE H . 30163 1 158 . 1 1 89 89 ILE N N 15 128.072 . . 1 . . . A 89 ILE N . 30163 1 159 . 1 1 90 90 ARG H H 1 8.985 . . 1 . . . A 90 ARG H . 30163 1 160 . 1 1 90 90 ARG N N 15 127.184 . . 1 . . . A 90 ARG N . 30163 1 161 . 1 1 91 91 SER H H 1 7.188 . . 1 . . . A 91 SER H . 30163 1 162 . 1 1 91 91 SER N N 15 116.951 . . 1 . . . A 91 SER N . 30163 1 163 . 1 1 92 92 HIS H H 1 8.565 . . 1 . . . A 92 HIS H . 30163 1 164 . 1 1 92 92 HIS N N 15 123.788 . . 1 . . . A 92 HIS N . 30163 1 165 . 1 1 93 93 VAL H H 1 8.406 . . 1 . . . A 93 VAL H . 30163 1 166 . 1 1 93 93 VAL N N 15 122.065 . . 1 . . . A 93 VAL N . 30163 1 167 . 1 1 94 94 LYS H H 1 8.263 . . 1 . . . A 94 LYS H . 30163 1 168 . 1 1 94 94 LYS N N 15 126.608 . . 1 . . . A 94 LYS N . 30163 1 169 . 1 1 95 95 ASP H H 1 9.220 . . 1 . . . A 95 ASP H . 30163 1 170 . 1 1 95 95 ASP N N 15 120.639 . . 1 . . . A 95 ASP N . 30163 1 171 . 1 1 96 96 HIS H H 1 7.753 . . 1 . . . A 96 HIS H . 30163 1 172 . 1 1 96 96 HIS N N 15 112.882 . . 1 . . . A 96 HIS N . 30163 1 173 . 1 1 97 97 TYR H H 1 9.358 . . 1 . . . A 97 TYR H . 30163 1 174 . 1 1 97 97 TYR N N 15 119.544 . . 1 . . . A 97 TYR N . 30163 1 175 . 1 1 98 98 ILE H H 1 9.521 . . 1 . . . A 98 ILE H . 30163 1 176 . 1 1 98 98 ILE N N 15 121.123 . . 1 . . . A 98 ILE N . 30163 1 177 . 1 1 99 99 PHE H H 1 9.555 . . 1 . . . A 99 PHE H . 30163 1 178 . 1 1 99 99 PHE N N 15 127.273 . . 1 . . . A 99 PHE N . 30163 1 179 . 1 1 100 100 TYR H H 1 9.436 . . 1 . . . A 100 TYR H . 30163 1 180 . 1 1 100 100 TYR N N 15 127.986 . . 1 . . . A 100 TYR N . 30163 1 181 . 1 1 101 101 SER H H 1 8.472 . . 1 . . . A 101 SER H . 30163 1 182 . 1 1 101 101 SER N N 15 121.564 . . 1 . . . A 101 SER N . 30163 1 183 . 1 1 102 102 GLU H H 1 8.350 . . 1 . . . A 102 GLU H . 30163 1 184 . 1 1 102 102 GLU N N 15 119.552 . . 1 . . . A 102 GLU N . 30163 1 185 . 1 1 103 103 GLY H H 1 8.324 . . 1 . . . A 103 GLY H . 30163 1 186 . 1 1 103 103 GLY N N 15 109.872 . . 1 . . . A 103 GLY N . 30163 1 187 . 1 1 104 104 GLU H H 1 8.154 . . 1 . . . A 104 GLU H . 30163 1 188 . 1 1 104 104 GLU N N 15 122.347 . . 1 . . . A 104 GLU N . 30163 1 189 . 1 1 105 105 LEU H H 1 8.913 . . 1 . . . A 105 LEU H . 30163 1 190 . 1 1 105 105 LEU N N 15 125.377 . . 1 . . . A 105 LEU N . 30163 1 191 . 1 1 107 107 GLY H H 1 8.723 . . 1 . . . A 107 GLY H . 30163 1 192 . 1 1 107 107 GLY N N 15 104.048 . . 1 . . . A 107 GLY N . 30163 1 193 . 1 1 108 108 LYS H H 1 7.845 . . 1 . . . A 108 LYS H . 30163 1 194 . 1 1 108 108 LYS N N 15 121.623 . . 1 . . . A 108 LYS N . 30163 1 195 . 1 1 110 110 VAL H H 1 8.351 . . 1 . . . A 110 VAL H . 30163 1 196 . 1 1 110 110 VAL N N 15 119.533 . . 1 . . . A 110 VAL N . 30163 1 197 . 1 1 112 112 GLY H H 1 8.282 . . 1 . . . A 112 GLY H . 30163 1 198 . 1 1 112 112 GLY N N 15 106.712 . . 1 . . . A 112 GLY N . 30163 1 199 . 1 1 113 113 VAL H H 1 8.163 . . 1 . . . A 113 VAL H . 30163 1 200 . 1 1 113 113 VAL N N 15 113.869 . . 1 . . . A 113 VAL N . 30163 1 201 . 1 1 114 114 LYS H H 1 9.045 . . 1 . . . A 114 LYS H . 30163 1 202 . 1 1 114 114 LYS N N 15 122.288 . . 1 . . . A 114 LYS N . 30163 1 203 . 1 1 115 115 LEU H H 1 8.707 . . 1 . . . A 115 LEU H . 30163 1 204 . 1 1 115 115 LEU N N 15 125.479 . . 1 . . . A 115 LEU N . 30163 1 205 . 1 1 116 116 VAL H H 1 9.253 . . 1 . . . A 116 VAL H . 30163 1 206 . 1 1 116 116 VAL N N 15 122.724 . . 1 . . . A 116 VAL N . 30163 1 207 . 1 1 117 117 GLY H H 1 9.171 . . 1 . . . A 117 GLY H . 30163 1 208 . 1 1 117 117 GLY N N 15 106.890 . . 1 . . . A 117 GLY N . 30163 1 209 . 1 1 118 118 ARG H H 1 7.648 . . 1 . . . A 118 ARG H . 30163 1 210 . 1 1 118 118 ARG N N 15 119.322 . . 1 . . . A 118 ARG N . 30163 1 211 . 1 1 119 119 ASP H H 1 8.058 . . 1 . . . A 119 ASP H . 30163 1 212 . 1 1 119 119 ASP N N 15 118.425 . . 1 . . . A 119 ASP N . 30163 1 213 . 1 1 125 125 GLU H H 1 8.295 . . 1 . . . A 125 GLU H . 30163 1 214 . 1 1 125 125 GLU N N 15 120.592 . . 1 . . . A 125 GLU N . 30163 1 215 . 1 1 126 126 ALA H H 1 8.379 . . 1 . . . A 126 ALA H . 30163 1 216 . 1 1 126 126 ALA N N 15 123.383 . . 1 . . . A 126 ALA N . 30163 1 217 . 1 1 127 127 LEU H H 1 7.859 . . 1 . . . A 127 LEU H . 30163 1 218 . 1 1 127 127 LEU N N 15 119.401 . . 1 . . . A 127 LEU N . 30163 1 219 . 1 1 128 128 GLU H H 1 8.159 . . 1 . . . A 128 GLU H . 30163 1 220 . 1 1 128 128 GLU N N 15 120.554 . . 1 . . . A 128 GLU N . 30163 1 221 . 1 1 129 129 ASP H H 1 7.724 . . 1 . . . A 129 ASP H . 30163 1 222 . 1 1 129 129 ASP N N 15 119.793 . . 1 . . . A 129 ASP N . 30163 1 223 . 1 1 130 130 PHE H H 1 8.443 . . 1 . . . A 130 PHE H . 30163 1 224 . 1 1 130 130 PHE N N 15 120.239 . . 1 . . . A 130 PHE N . 30163 1 225 . 1 1 131 131 GLU H H 1 8.698 . . 1 . . . A 131 GLU H . 30163 1 226 . 1 1 131 131 GLU N N 15 120.617 . . 1 . . . A 131 GLU N . 30163 1 227 . 1 1 132 132 LYS H H 1 7.960 . . 1 . . . A 132 LYS H . 30163 1 228 . 1 1 132 132 LYS N N 15 120.201 . . 1 . . . A 132 LYS N . 30163 1 229 . 1 1 133 133 ALA H H 1 8.174 . . 1 . . . A 133 ALA H . 30163 1 230 . 1 1 133 133 ALA N N 15 123.394 . . 1 . . . A 133 ALA N . 30163 1 231 . 1 1 134 134 ALA H H 1 8.304 . . 1 . . . A 134 ALA H . 30163 1 232 . 1 1 134 134 ALA N N 15 119.496 . . 1 . . . A 134 ALA N . 30163 1 233 . 1 1 135 135 GLY H H 1 8.278 . . 1 . . . A 135 GLY H . 30163 1 234 . 1 1 135 135 GLY N N 15 106.317 . . 1 . . . A 135 GLY N . 30163 1 235 . 1 1 136 136 ALA H H 1 7.942 . . 1 . . . A 136 ALA H . 30163 1 236 . 1 1 136 136 ALA N N 15 123.935 . . 1 . . . A 136 ALA N . 30163 1 237 . 1 1 137 137 ARG H H 1 7.096 . . 1 . . . A 137 ARG H . 30163 1 238 . 1 1 137 137 ARG N N 15 114.886 . . 1 . . . A 137 ARG N . 30163 1 239 . 1 1 138 138 GLY H H 1 7.756 . . 1 . . . A 138 GLY H . 30163 1 240 . 1 1 138 138 GLY N N 15 107.254 . . 1 . . . A 138 GLY N . 30163 1 241 . 1 1 139 139 LEU H H 1 7.755 . . 1 . . . A 139 LEU H . 30163 1 242 . 1 1 139 139 LEU N N 15 120.691 . . 1 . . . A 139 LEU N . 30163 1 243 . 1 1 143 143 SER H H 1 7.884 . . 1 . . . A 143 SER H . 30163 1 244 . 1 1 143 143 SER N N 15 114.269 . . 1 . . . A 143 SER N . 30163 1 245 . 1 1 144 144 ILE H H 1 7.726 . . 1 . . . A 144 ILE H . 30163 1 246 . 1 1 144 144 ILE N N 15 121.831 . . 1 . . . A 144 ILE N . 30163 1 247 . 1 1 145 145 LEU H H 1 8.976 . . 1 . . . A 145 LEU H . 30163 1 248 . 1 1 145 145 LEU N N 15 129.181 . . 1 . . . A 145 LEU N . 30163 1 249 . 1 1 146 146 ILE H H 1 8.578 . . 1 . . . A 146 ILE H . 30163 1 250 . 1 1 146 146 ILE N N 15 127.109 . . 1 . . . A 146 ILE N . 30163 1 251 . 1 1 149 149 GLN H H 1 8.459 . . 1 . . . A 149 GLN H . 30163 1 252 . 1 1 149 149 GLN N N 15 121.948 . . 1 . . . A 149 GLN N . 30163 1 253 . 1 1 150 150 SER H H 1 8.700 . . 1 . . . A 150 SER H . 30163 1 254 . 1 1 150 150 SER N N 15 118.590 . . 1 . . . A 150 SER N . 30163 1 255 . 1 1 151 151 GLU H H 1 8.772 . . 1 . . . A 151 GLU H . 30163 1 256 . 1 1 151 151 GLU N N 15 123.214 . . 1 . . . A 151 GLU N . 30163 1 257 . 1 1 152 152 THR H H 1 7.561 . . 1 . . . A 152 THR H . 30163 1 258 . 1 1 152 152 THR N N 15 107.080 . . 1 . . . A 152 THR N . 30163 1 259 . 1 1 156 156 GLY H H 1 8.508 . . 1 . . . A 156 GLY H . 30163 1 260 . 1 1 156 156 GLY N N 15 109.075 . . 1 . . . A 156 GLY N . 30163 1 261 . 1 1 157 157 SER H H 1 8.090 . . 1 . . . A 157 SER H . 30163 1 262 . 1 1 157 157 SER N N 15 115.393 . . 1 . . . A 157 SER N . 30163 1 263 . 1 1 158 158 ASP H H 1 8.016 . . 1 . . . A 158 ASP H . 30163 1 264 . 1 1 158 158 ASP N N 15 127.590 . . 1 . . . A 158 ASP N . 30163 1 stop_ save_