data_27005 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27005 _Entry.Title ; Adenylate kinase bound to ATP ligand ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-19 _Entry.Accession_date 2017-01-19 _Entry.Last_release_date 2017-01-19 _Entry.Original_release_date 2017-01-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _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 'Adenylate kinase in Apo form plus bound to Ap5A, ATP, and AMP' _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 Per Rogne . . . . 27005 2 Magnus Wolf-Watz . . . . 27005 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' . 27005 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27005 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 133 27005 '1H chemical shifts' 133 27005 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 . . 2019-11-22 2017-01-19 update BMRB 'update entry citation' 27005 1 . . 2019-07-30 2017-01-19 original author 'original release' 27005 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26999 'Adenylate kinase wild type Apo form' 27005 BMRB 27000 'Adenylate kinase R119A mutant Apo form' 27005 BMRB 27001 'Adenylate kinase R119K mutant Apo form' 27005 BMRB 27004 'Adenylate kinase wild type bound to Ap5A' 27005 BMRB 27006 'Adenylate kinase wild type bound to AMP' 27005 BMRB 27007 'Adenylate kinase R119A mutant bound to Ap5A' 27005 BMRB 27008 'Adenylate kinase R119A mutant bound to ATP' 27005 BMRB 27009 'Adenylate kinase R119A mutant bound to AMP' 27005 BMRB 27010 'Adenylate kinase R119K mutant bound to Ap5A' 27005 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27005 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31339702 _Citation.Full_citation . _Citation.Title ; Nucleation of an Activating Conformational Change by a Cation-pi Interaction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 58 _Citation.Journal_issue 32 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 3408 _Citation.Page_last 3412 _Citation.Year 2019 _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 Per Rogne P. . . . 27005 1 2 David Andersson D. . . . 27005 1 3 Christin Grundstrom C. . . . 27005 1 4 Elisabeth Sauer-Eriksson E. . . . 27005 1 5 Anna Linusson A. . . . 27005 1 6 Magnus Wolf-Watz M. . . . 27005 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 27005 _Assembly.ID 1 _Assembly.Name AdKwATP _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 AdK 1 $Wild_type A . yes native no no . . . 27005 1 2 ATP 2 $entity_ATP A . no native no no . . . 27005 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Wild_type _Entity.Sf_category entity _Entity.Sf_framecode Wild_type _Entity.Entry_ID 27005 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Wild_type _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MRIILLGAPGAGKGTQAQFI MEKYGIPQISTGDMLRAAVK SGSELGKQAKDIMDAGKLVT DELVIALVKERIAQEDCRNG FLLDGFPRTIPQADAMKEAG INVDYVLEFDVPDELIVDRI VGRRVHAPSGRVYHVKFNPP KVEGKDDVTGEELTTRKDDQ EETVRKRLVEYHQMTAPLIG YYSKEAEAGNTKYAKVDGTK PVAEVRADLEKILG ; _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 214 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 27005 1 2 . ARG . 27005 1 3 . ILE . 27005 1 4 . ILE . 27005 1 5 . LEU . 27005 1 6 . LEU . 27005 1 7 . GLY . 27005 1 8 . ALA . 27005 1 9 . PRO . 27005 1 10 . GLY . 27005 1 11 . ALA . 27005 1 12 . GLY . 27005 1 13 . LYS . 27005 1 14 . GLY . 27005 1 15 . THR . 27005 1 16 . GLN . 27005 1 17 . ALA . 27005 1 18 . GLN . 27005 1 19 . PHE . 27005 1 20 . ILE . 27005 1 21 . MET . 27005 1 22 . GLU . 27005 1 23 . LYS . 27005 1 24 . TYR . 27005 1 25 . GLY . 27005 1 26 . ILE . 27005 1 27 . PRO . 27005 1 28 . GLN . 27005 1 29 . ILE . 27005 1 30 . SER . 27005 1 31 . THR . 27005 1 32 . GLY . 27005 1 33 . ASP . 27005 1 34 . MET . 27005 1 35 . LEU . 27005 1 36 . ARG . 27005 1 37 . ALA . 27005 1 38 . ALA . 27005 1 39 . VAL . 27005 1 40 . LYS . 27005 1 41 . SER . 27005 1 42 . GLY . 27005 1 43 . SER . 27005 1 44 . GLU . 27005 1 45 . LEU . 27005 1 46 . GLY . 27005 1 47 . LYS . 27005 1 48 . GLN . 27005 1 49 . ALA . 27005 1 50 . LYS . 27005 1 51 . ASP . 27005 1 52 . ILE . 27005 1 53 . MET . 27005 1 54 . ASP . 27005 1 55 . ALA . 27005 1 56 . GLY . 27005 1 57 . LYS . 27005 1 58 . LEU . 27005 1 59 . VAL . 27005 1 60 . THR . 27005 1 61 . ASP . 27005 1 62 . GLU . 27005 1 63 . LEU . 27005 1 64 . VAL . 27005 1 65 . ILE . 27005 1 66 . ALA . 27005 1 67 . LEU . 27005 1 68 . VAL . 27005 1 69 . LYS . 27005 1 70 . GLU . 27005 1 71 . ARG . 27005 1 72 . ILE . 27005 1 73 . ALA . 27005 1 74 . GLN . 27005 1 75 . GLU . 27005 1 76 . ASP . 27005 1 77 . CYS . 27005 1 78 . ARG . 27005 1 79 . ASN . 27005 1 80 . GLY . 27005 1 81 . PHE . 27005 1 82 . LEU . 27005 1 83 . LEU . 27005 1 84 . ASP . 27005 1 85 . GLY . 27005 1 86 . PHE . 27005 1 87 . PRO . 27005 1 88 . ARG . 27005 1 89 . THR . 27005 1 90 . ILE . 27005 1 91 . PRO . 27005 1 92 . GLN . 27005 1 93 . ALA . 27005 1 94 . ASP . 27005 1 95 . ALA . 27005 1 96 . MET . 27005 1 97 . LYS . 27005 1 98 . GLU . 27005 1 99 . ALA . 27005 1 100 . GLY . 27005 1 101 . ILE . 27005 1 102 . ASN . 27005 1 103 . VAL . 27005 1 104 . ASP . 27005 1 105 . TYR . 27005 1 106 . VAL . 27005 1 107 . LEU . 27005 1 108 . GLU . 27005 1 109 . PHE . 27005 1 110 . ASP . 27005 1 111 . VAL . 27005 1 112 . PRO . 27005 1 113 . ASP . 27005 1 114 . GLU . 27005 1 115 . LEU . 27005 1 116 . ILE . 27005 1 117 . VAL . 27005 1 118 . ASP . 27005 1 119 . ARG . 27005 1 120 . ILE . 27005 1 121 . VAL . 27005 1 122 . GLY . 27005 1 123 . ARG . 27005 1 124 . ARG . 27005 1 125 . VAL . 27005 1 126 . HIS . 27005 1 127 . ALA . 27005 1 128 . PRO . 27005 1 129 . SER . 27005 1 130 . GLY . 27005 1 131 . ARG . 27005 1 132 . VAL . 27005 1 133 . TYR . 27005 1 134 . HIS . 27005 1 135 . VAL . 27005 1 136 . LYS . 27005 1 137 . PHE . 27005 1 138 . ASN . 27005 1 139 . PRO . 27005 1 140 . PRO . 27005 1 141 . LYS . 27005 1 142 . VAL . 27005 1 143 . GLU . 27005 1 144 . GLY . 27005 1 145 . LYS . 27005 1 146 . ASP . 27005 1 147 . ASP . 27005 1 148 . VAL . 27005 1 149 . THR . 27005 1 150 . GLY . 27005 1 151 . GLU . 27005 1 152 . GLU . 27005 1 153 . LEU . 27005 1 154 . THR . 27005 1 155 . THR . 27005 1 156 . ARG . 27005 1 157 . LYS . 27005 1 158 . ASP . 27005 1 159 . ASP . 27005 1 160 . GLN . 27005 1 161 . GLU . 27005 1 162 . GLU . 27005 1 163 . THR . 27005 1 164 . VAL . 27005 1 165 . ARG . 27005 1 166 . LYS . 27005 1 167 . ARG . 27005 1 168 . LEU . 27005 1 169 . VAL . 27005 1 170 . GLU . 27005 1 171 . TYR . 27005 1 172 . HIS . 27005 1 173 . GLN . 27005 1 174 . MET . 27005 1 175 . THR . 27005 1 176 . ALA . 27005 1 177 . PRO . 27005 1 178 . LEU . 27005 1 179 . ILE . 27005 1 180 . GLY . 27005 1 181 . TYR . 27005 1 182 . TYR . 27005 1 183 . SER . 27005 1 184 . LYS . 27005 1 185 . GLU . 27005 1 186 . ALA . 27005 1 187 . GLU . 27005 1 188 . ALA . 27005 1 189 . GLY . 27005 1 190 . ASN . 27005 1 191 . THR . 27005 1 192 . LYS . 27005 1 193 . TYR . 27005 1 194 . ALA . 27005 1 195 . LYS . 27005 1 196 . VAL . 27005 1 197 . ASP . 27005 1 198 . GLY . 27005 1 199 . THR . 27005 1 200 . LYS . 27005 1 201 . PRO . 27005 1 202 . VAL . 27005 1 203 . ALA . 27005 1 204 . GLU . 27005 1 205 . VAL . 27005 1 206 . ARG . 27005 1 207 . ALA . 27005 1 208 . ASP . 27005 1 209 . LEU . 27005 1 210 . GLU . 27005 1 211 . LYS . 27005 1 212 . ILE . 27005 1 213 . LEU . 27005 1 214 . GLY . 27005 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27005 1 . ARG 2 2 27005 1 . ILE 3 3 27005 1 . ILE 4 4 27005 1 . LEU 5 5 27005 1 . LEU 6 6 27005 1 . GLY 7 7 27005 1 . ALA 8 8 27005 1 . PRO 9 9 27005 1 . GLY 10 10 27005 1 . ALA 11 11 27005 1 . GLY 12 12 27005 1 . LYS 13 13 27005 1 . GLY 14 14 27005 1 . THR 15 15 27005 1 . GLN 16 16 27005 1 . ALA 17 17 27005 1 . GLN 18 18 27005 1 . PHE 19 19 27005 1 . ILE 20 20 27005 1 . MET 21 21 27005 1 . GLU 22 22 27005 1 . LYS 23 23 27005 1 . TYR 24 24 27005 1 . GLY 25 25 27005 1 . ILE 26 26 27005 1 . PRO 27 27 27005 1 . GLN 28 28 27005 1 . ILE 29 29 27005 1 . SER 30 30 27005 1 . THR 31 31 27005 1 . GLY 32 32 27005 1 . ASP 33 33 27005 1 . MET 34 34 27005 1 . LEU 35 35 27005 1 . ARG 36 36 27005 1 . ALA 37 37 27005 1 . ALA 38 38 27005 1 . VAL 39 39 27005 1 . LYS 40 40 27005 1 . SER 41 41 27005 1 . GLY 42 42 27005 1 . SER 43 43 27005 1 . GLU 44 44 27005 1 . LEU 45 45 27005 1 . GLY 46 46 27005 1 . LYS 47 47 27005 1 . GLN 48 48 27005 1 . ALA 49 49 27005 1 . LYS 50 50 27005 1 . ASP 51 51 27005 1 . ILE 52 52 27005 1 . MET 53 53 27005 1 . ASP 54 54 27005 1 . ALA 55 55 27005 1 . GLY 56 56 27005 1 . LYS 57 57 27005 1 . LEU 58 58 27005 1 . VAL 59 59 27005 1 . THR 60 60 27005 1 . ASP 61 61 27005 1 . GLU 62 62 27005 1 . LEU 63 63 27005 1 . VAL 64 64 27005 1 . ILE 65 65 27005 1 . ALA 66 66 27005 1 . LEU 67 67 27005 1 . VAL 68 68 27005 1 . LYS 69 69 27005 1 . GLU 70 70 27005 1 . ARG 71 71 27005 1 . ILE 72 72 27005 1 . ALA 73 73 27005 1 . GLN 74 74 27005 1 . GLU 75 75 27005 1 . ASP 76 76 27005 1 . CYS 77 77 27005 1 . ARG 78 78 27005 1 . ASN 79 79 27005 1 . GLY 80 80 27005 1 . PHE 81 81 27005 1 . LEU 82 82 27005 1 . LEU 83 83 27005 1 . ASP 84 84 27005 1 . GLY 85 85 27005 1 . PHE 86 86 27005 1 . PRO 87 87 27005 1 . ARG 88 88 27005 1 . THR 89 89 27005 1 . ILE 90 90 27005 1 . PRO 91 91 27005 1 . GLN 92 92 27005 1 . ALA 93 93 27005 1 . ASP 94 94 27005 1 . ALA 95 95 27005 1 . MET 96 96 27005 1 . LYS 97 97 27005 1 . GLU 98 98 27005 1 . ALA 99 99 27005 1 . GLY 100 100 27005 1 . ILE 101 101 27005 1 . ASN 102 102 27005 1 . VAL 103 103 27005 1 . ASP 104 104 27005 1 . TYR 105 105 27005 1 . VAL 106 106 27005 1 . LEU 107 107 27005 1 . GLU 108 108 27005 1 . PHE 109 109 27005 1 . ASP 110 110 27005 1 . VAL 111 111 27005 1 . PRO 112 112 27005 1 . ASP 113 113 27005 1 . GLU 114 114 27005 1 . LEU 115 115 27005 1 . ILE 116 116 27005 1 . VAL 117 117 27005 1 . ASP 118 118 27005 1 . ARG 119 119 27005 1 . ILE 120 120 27005 1 . VAL 121 121 27005 1 . GLY 122 122 27005 1 . ARG 123 123 27005 1 . ARG 124 124 27005 1 . VAL 125 125 27005 1 . HIS 126 126 27005 1 . ALA 127 127 27005 1 . PRO 128 128 27005 1 . SER 129 129 27005 1 . GLY 130 130 27005 1 . ARG 131 131 27005 1 . VAL 132 132 27005 1 . TYR 133 133 27005 1 . HIS 134 134 27005 1 . VAL 135 135 27005 1 . LYS 136 136 27005 1 . PHE 137 137 27005 1 . ASN 138 138 27005 1 . PRO 139 139 27005 1 . PRO 140 140 27005 1 . LYS 141 141 27005 1 . VAL 142 142 27005 1 . GLU 143 143 27005 1 . GLY 144 144 27005 1 . LYS 145 145 27005 1 . ASP 146 146 27005 1 . ASP 147 147 27005 1 . VAL 148 148 27005 1 . THR 149 149 27005 1 . GLY 150 150 27005 1 . GLU 151 151 27005 1 . GLU 152 152 27005 1 . LEU 153 153 27005 1 . THR 154 154 27005 1 . THR 155 155 27005 1 . ARG 156 156 27005 1 . LYS 157 157 27005 1 . ASP 158 158 27005 1 . ASP 159 159 27005 1 . GLN 160 160 27005 1 . GLU 161 161 27005 1 . GLU 162 162 27005 1 . THR 163 163 27005 1 . VAL 164 164 27005 1 . ARG 165 165 27005 1 . LYS 166 166 27005 1 . ARG 167 167 27005 1 . LEU 168 168 27005 1 . VAL 169 169 27005 1 . GLU 170 170 27005 1 . TYR 171 171 27005 1 . HIS 172 172 27005 1 . GLN 173 173 27005 1 . MET 174 174 27005 1 . THR 175 175 27005 1 . ALA 176 176 27005 1 . PRO 177 177 27005 1 . LEU 178 178 27005 1 . ILE 179 179 27005 1 . GLY 180 180 27005 1 . TYR 181 181 27005 1 . TYR 182 182 27005 1 . SER 183 183 27005 1 . LYS 184 184 27005 1 . GLU 185 185 27005 1 . ALA 186 186 27005 1 . GLU 187 187 27005 1 . ALA 188 188 27005 1 . GLY 189 189 27005 1 . ASN 190 190 27005 1 . THR 191 191 27005 1 . LYS 192 192 27005 1 . TYR 193 193 27005 1 . ALA 194 194 27005 1 . LYS 195 195 27005 1 . VAL 196 196 27005 1 . ASP 197 197 27005 1 . GLY 198 198 27005 1 . THR 199 199 27005 1 . LYS 200 200 27005 1 . PRO 201 201 27005 1 . VAL 202 202 27005 1 . ALA 203 203 27005 1 . GLU 204 204 27005 1 . VAL 205 205 27005 1 . ARG 206 206 27005 1 . ALA 207 207 27005 1 . ASP 208 208 27005 1 . LEU 209 209 27005 1 . GLU 210 210 27005 1 . LYS 211 211 27005 1 . ILE 212 212 27005 1 . LEU 213 213 27005 1 . GLY 214 214 27005 1 stop_ save_ save_entity_ATP _Entity.Sf_category entity _Entity.Sf_framecode entity_ATP _Entity.Entry_ID 27005 _Entity.ID 2 _Entity.BMRB_code ATP _Entity.Name entity_ATP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ATP _Entity.Nonpolymer_comp_label $chem_comp_ATP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 507.181 _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 ADENOSINE-5'-TRIPHOSPHATE BMRB 27005 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ADENOSINE-5'-TRIPHOSPHATE BMRB 27005 2 ATP 'Three letter code' 27005 2 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 1 ATP $chem_comp_ATP 27005 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27005 _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 $Wild_type . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 27005 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 27005 _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 $Wild_type . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pEAK91 . . . 27005 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ATP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ATP _Chem_comp.Entry_ID 27005 _Chem_comp.ID ATP _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ATP _Chem_comp.PDB_code ATP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ATP _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H16 N5 O13 P3' _Chem_comp.Formula_weight 507.181 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1B0U _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 27005 ATP Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 27005 ATP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 27005 ATP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 27005 ATP ZKHQWZAMYRWXGA-KQYNXXCUSA-N InChIKey InChI 1.03 27005 ATP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 27005 ATP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27005 ATP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27005 ATP "adenosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 27005 ATP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PG PG PG PG . P . . N 0 . . . 1 no no . . . . 46.107 . 45.182 . 56.950 . 1.200 -0.226 -6.850 1 . 27005 ATP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 45.779 . 46.330 . 56.052 . 1.740 1.140 -6.672 2 . 27005 ATP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 47.382 . 44.497 . 56.626 . 2.123 -1.036 -7.891 3 . 27005 ATP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 45.972 . 45.530 . 58.375 . -0.302 -0.139 -7.421 4 . 27005 ATP PB PB PB PB . P . . R 0 . . . 1 no no . . . . 43.911 . 43.740 . 55.655 . 0.255 -0.130 -4.446 5 . 27005 ATP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 42.975 . 42.722 . 55.986 . 0.810 1.234 -4.304 6 . 27005 ATP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 43.603 . 44.767 . 54.678 . -1.231 -0.044 -5.057 7 . 27005 ATP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 45.041 . 44.015 . 56.738 . 1.192 -0.990 -5.433 8 . 27005 ATP PA PA PA PA . P . . R 0 . . . 1 no no . . . . 45.228 . 42.669 . 53.257 . -0.745 0.068 -2.071 9 . 27005 ATP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 46.380 . 43.396 . 52.788 . -2.097 0.143 -2.669 10 . 27005 ATP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 44.183 . 42.190 . 52.351 . -0.125 1.549 -1.957 11 . 27005 ATP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 44.917 . 42.716 . 54.789 . 0.203 -0.840 -3.002 12 . 27005 ATP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 46.172 . 41.568 . 53.302 . -0.844 -0.587 -0.604 13 . 27005 ATP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 46.609 . 40.422 . 53.542 . -1.694 0.260 0.170 14 . 27005 ATP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 46.520 . 38.989 . 53.364 . -1.831 -0.309 1.584 15 . 27005 ATP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 46.785 . 38.908 . 51.948 . -0.542 -0.355 2.234 16 . 27005 ATP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 47.808 . 38.874 . 54.112 . -2.683 0.630 2.465 17 . 27005 ATP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 47.713 . 38.357 . 55.423 . -4.033 0.165 2.534 18 . 27005 ATP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 48.719 . 38.116 . 53.139 . -2.011 0.555 3.856 19 . 27005 ATP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 48.632 . 36.737 . 53.425 . -2.926 0.043 4.827 20 . 27005 ATP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 48.133 . 38.409 . 51.721 . -0.830 -0.418 3.647 21 . 27005 ATP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 48.846 . 39.464 . 50.986 . 0.332 0.015 4.425 22 . 27005 ATP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 48.616 . 40.842 . 50.945 . 1.302 0.879 4.012 23 . 27005 ATP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 49.425 . 41.489 . 50.165 . 2.184 1.042 4.955 24 . 27005 ATP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 50.232 . 40.470 . 49.664 . 1.833 0.300 6.033 25 . 27005 ATP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 51.308 . 40.466 . 48.731 . 2.391 0.077 7.303 26 . 27005 ATP N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 51.721 . 41.568 . 48.129 . 3.564 0.706 7.681 27 . 27005 ATP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 51.912 . 39.274 . 48.447 . 1.763 -0.747 8.135 28 . 27005 ATP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 51.493 . 38.151 . 49.029 . 0.644 -1.352 7.783 29 . 27005 ATP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 50.491 . 38.016 . 49.900 . 0.088 -1.178 6.602 30 . 27005 ATP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 49.892 . 39.253 . 50.171 . 0.644 -0.371 5.704 31 . 27005 ATP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 47.590 . 43.767 . 57.197 . 2.100 -0.546 -8.725 32 . 27005 ATP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 no no . . . . 46.180 . 44.800 . 58.946 . -0.616 -1.048 -7.522 33 . 27005 ATP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 44.228 . 45.447 . 54.456 . -1.554 -0.952 -5.132 34 . 27005 ATP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 43.423 . 41.710 . 52.660 . 0.752 1.455 -1.563 35 . 27005 ATP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 47.666 . 40.570 . 53.221 . -2.678 0.312 -0.296 36 . 27005 ATP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 46.587 . 40.459 . 54.656 . -1.263 1.259 0.221 37 . 27005 ATP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 45.665 . 38.327 . 53.639 . -2.275 -1.304 1.550 38 . 27005 ATP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 48.234 . 39.870 . 54.375 . -2.651 1.649 2.078 39 . 27005 ATP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 48.532 . 38.283 . 55.898 . -4.515 0.788 3.094 40 . 27005 ATP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 49.788 . 38.422 . 53.212 . -1.646 1.537 4.157 41 . 27005 ATP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 49.196 . 36.267 . 52.822 . -3.667 0.662 4.867 42 . 27005 ATP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 48.203 . 37.474 . 51.117 . -1.119 -1.430 3.931 43 . 27005 ATP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 47.836 . 41.390 . 51.499 . 1.334 1.357 3.044 44 . 27005 ATP HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 no no . . . . 52.491 . 41.565 . 47.460 . 3.938 0.548 8.562 45 . 27005 ATP HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 no no . . . . 51.940 . 42.252 . 48.852 . 4.015 1.303 7.064 46 . 27005 ATP H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 52.036 . 37.229 . 48.759 . 0.166 -2.014 8.490 47 . 27005 ATP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G no N 1 . 27005 ATP 2 . SING PG O2G no N 2 . 27005 ATP 3 . SING PG O3G no N 3 . 27005 ATP 4 . SING PG O3B no N 4 . 27005 ATP 5 . SING O2G HOG2 no N 5 . 27005 ATP 6 . SING O3G HOG3 no N 6 . 27005 ATP 7 . DOUB PB O1B no N 7 . 27005 ATP 8 . SING PB O2B no N 8 . 27005 ATP 9 . SING PB O3B no N 9 . 27005 ATP 10 . SING PB O3A no N 10 . 27005 ATP 11 . SING O2B HOB2 no N 11 . 27005 ATP 12 . DOUB PA O1A no N 12 . 27005 ATP 13 . SING PA O2A no N 13 . 27005 ATP 14 . SING PA O3A no N 14 . 27005 ATP 15 . SING PA O5' no N 15 . 27005 ATP 16 . SING O2A HOA2 no N 16 . 27005 ATP 17 . SING O5' C5' no N 17 . 27005 ATP 18 . SING C5' C4' no N 18 . 27005 ATP 19 . SING C5' H5'1 no N 19 . 27005 ATP 20 . SING C5' H5'2 no N 20 . 27005 ATP 21 . SING C4' O4' no N 21 . 27005 ATP 22 . SING C4' C3' no N 22 . 27005 ATP 23 . SING C4' H4' no N 23 . 27005 ATP 24 . SING O4' C1' no N 24 . 27005 ATP 25 . SING C3' O3' no N 25 . 27005 ATP 26 . SING C3' C2' no N 26 . 27005 ATP 27 . SING C3' H3' no N 27 . 27005 ATP 28 . SING O3' HO3' no N 28 . 27005 ATP 29 . SING C2' O2' no N 29 . 27005 ATP 30 . SING C2' C1' no N 30 . 27005 ATP 31 . SING C2' H2' no N 31 . 27005 ATP 32 . SING O2' HO2' no N 32 . 27005 ATP 33 . SING C1' N9 no N 33 . 27005 ATP 34 . SING C1' H1' no N 34 . 27005 ATP 35 . SING N9 C8 yes N 35 . 27005 ATP 36 . SING N9 C4 yes N 36 . 27005 ATP 37 . DOUB C8 N7 yes N 37 . 27005 ATP 38 . SING C8 H8 no N 38 . 27005 ATP 39 . SING N7 C5 yes N 39 . 27005 ATP 40 . SING C5 C6 yes N 40 . 27005 ATP 41 . DOUB C5 C4 yes N 41 . 27005 ATP 42 . SING C6 N6 no N 42 . 27005 ATP 43 . DOUB C6 N1 yes N 43 . 27005 ATP 44 . SING N6 HN61 no N 44 . 27005 ATP 45 . SING N6 HN62 no N 45 . 27005 ATP 46 . SING N1 C2 yes N 46 . 27005 ATP 47 . DOUB C2 N3 yes N 47 . 27005 ATP 48 . SING C2 H2 no N 48 . 27005 ATP 49 . SING N3 C4 yes N 49 . 27005 ATP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_ATPWT_sample _Sample.Sf_category sample _Sample.Sf_framecode ATPWT_sample _Sample.Entry_ID 27005 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Wild type' [U-15N] . . 1 $Wild_type . . 200 . . uM . . . . 27005 1 2 ATP 'natural abundance' . . 2 $entity_ATP . . 10 . . mM . . . . 27005 1 3 MOPS 'natural abundance' . . . . . . 30 . . mM . . . . 27005 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 27005 1 5 TMSP 'natural abundance' . . . . . . 100 . . uM . . . . 27005 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 27005 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 80 . mM 27005 1 pH 7 . pH 27005 1 pressure 1 . atm 27005 1 temperature 298 . K 27005 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27005 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27005 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27005 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27005 _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' . . 27005 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27005 2 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 27005 _Software.ID 3 _Software.Type . _Software.Name ANSIG _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . . 27005 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27005 3 . 'peak picking' 27005 3 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 27005 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIIIHD _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 27005 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 AvanceIIIHD . 850 . . . 27005 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 27005 _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 $ATPWT_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27005 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27005 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 TMSP 'methyl protons' . . . . ppm 0 internal indirect 1 . . . . . 27005 1 N 15 TMSP 'methyl protons' . . . . ppm 118 internal indirect 0.101329118 . . . . . 27005 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_AdK_ATP _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode AdK_ATP _Assigned_chem_shift_list.Entry_ID 27005 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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' . . . 27005 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 2 $NMRPipe . . 27005 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 ARG H H 1 9.613 0.01 . 1 . . . . . 2 ARG H . 27005 1 2 . 1 1 2 2 ARG N N 15 126.718 0.02 . 1 . . . . . 2 ARG N . 27005 1 3 . 1 1 4 4 ILE H H 1 8.5 0.01 . 1 . . . . . 4 ILE H . 27005 1 4 . 1 1 4 4 ILE N N 15 125.342 0.02 . 1 . . . . . 4 ILE N . 27005 1 5 . 1 1 5 5 LEU H H 1 8.401 0.01 . 1 . . . . . 5 LEU H . 27005 1 6 . 1 1 5 5 LEU N N 15 125.737 0.02 . 1 . . . . . 5 LEU N . 27005 1 7 . 1 1 6 6 LEU H H 1 9.319 0.01 . 1 . . . . . 6 LEU H . 27005 1 8 . 1 1 6 6 LEU N N 15 125.195 0.02 . 1 . . . . . 6 LEU N . 27005 1 9 . 1 1 7 7 GLY H H 1 8.32 0.01 . 1 . . . . . 7 GLY H . 27005 1 10 . 1 1 7 7 GLY N N 15 108.523 0.02 . 1 . . . . . 7 GLY N . 27005 1 11 . 1 1 8 8 ALA H H 1 8.833 0.01 . 1 . . . . . 8 ALA H . 27005 1 12 . 1 1 8 8 ALA N N 15 126.764 0.02 . 1 . . . . . 8 ALA N . 27005 1 13 . 1 1 18 18 GLN H H 1 7.335 0.01 . 1 . . . . . 18 GLN H . 27005 1 14 . 1 1 18 18 GLN N N 15 114.138 0.02 . 1 . . . . . 18 GLN N . 27005 1 15 . 1 1 19 19 PHE H H 1 6.783 0.01 . 1 . . . . . 19 PHE H . 27005 1 16 . 1 1 19 19 PHE N N 15 118.228 0.02 . 1 . . . . . 19 PHE N . 27005 1 17 . 1 1 21 21 MET H H 1 8.477 0.01 . 1 . . . . . 21 MET H . 27005 1 18 . 1 1 21 21 MET N N 15 118.842 0.02 . 1 . . . . . 21 MET N . 27005 1 19 . 1 1 22 22 GLU H H 1 7.483 0.01 . 1 . . . . . 22 GLU H . 27005 1 20 . 1 1 22 22 GLU N N 15 117.636 0.02 . 1 . . . . . 22 GLU N . 27005 1 21 . 1 1 24 24 TYR H H 1 7.854 0.01 . 1 . . . . . 24 TYR H . 27005 1 22 . 1 1 24 24 TYR N N 15 112.709 0.02 . 1 . . . . . 24 TYR N . 27005 1 23 . 1 1 25 25 GLY H H 1 7.691 0.01 . 1 . . . . . 25 GLY H . 27005 1 24 . 1 1 25 25 GLY N N 15 110.664 0.02 . 1 . . . . . 25 GLY N . 27005 1 25 . 1 1 28 28 GLN H H 1 8.183 0.01 . 1 . . . . . 28 GLN H . 27005 1 26 . 1 1 28 28 GLN N N 15 119.544 0.02 . 1 . . . . . 28 GLN N . 27005 1 27 . 1 1 29 29 ILE H H 1 9.288 0.01 . 1 . . . . . 29 ILE H . 27005 1 28 . 1 1 29 29 ILE N N 15 128.214 0.02 . 1 . . . . . 29 ILE N . 27005 1 29 . 1 1 31 31 THR H H 1 9.243 0.01 . 1 . . . . . 31 THR H . 27005 1 30 . 1 1 31 31 THR N N 15 117.062 0.02 . 1 . . . . . 31 THR N . 27005 1 31 . 1 1 32 32 GLY H H 1 8.986 0.01 . 1 . . . . . 32 GLY H . 27005 1 32 . 1 1 32 32 GLY N N 15 110.436 0.02 . 1 . . . . . 32 GLY N . 27005 1 33 . 1 1 33 33 ASP H H 1 7.543 0.01 . 1 . . . . . 33 ASP H . 27005 1 34 . 1 1 33 33 ASP N N 15 121.713 0.02 . 1 . . . . . 33 ASP N . 27005 1 35 . 1 1 36 36 ARG H H 1 7.86 0.01 . 1 . . . . . 36 ARG H . 27005 1 36 . 1 1 36 36 ARG N N 15 118.113 0.02 . 1 . . . . . 36 ARG N . 27005 1 37 . 1 1 37 37 ALA H H 1 8.034 0.01 . 1 . . . . . 37 ALA H . 27005 1 38 . 1 1 37 37 ALA N N 15 120.685 0.02 . 1 . . . . . 37 ALA N . 27005 1 39 . 1 1 40 40 LYS H H 1 7.69 0.01 . 1 . . . . . 40 LYS H . 27005 1 40 . 1 1 40 40 LYS N N 15 119.432 0.02 . 1 . . . . . 40 LYS N . 27005 1 41 . 1 1 41 41 SER H H 1 7.86 0.01 . 1 . . . . . 41 SER H . 27005 1 42 . 1 1 41 41 SER N N 15 113.393 0.02 . 1 . . . . . 41 SER N . 27005 1 43 . 1 1 42 42 GLY H H 1 7.775 0.01 . 1 . . . . . 42 GLY H . 27005 1 44 . 1 1 42 42 GLY N N 15 109.794 0.02 . 1 . . . . . 42 GLY N . 27005 1 45 . 1 1 43 43 SER H H 1 7.746 0.01 . 1 . . . . . 43 SER H . 27005 1 46 . 1 1 43 43 SER N N 15 115.185 0.02 . 1 . . . . . 43 SER N . 27005 1 47 . 1 1 44 44 GLU H H 1 8.886 0.01 . 1 . . . . . 44 GLU H . 27005 1 48 . 1 1 44 44 GLU N N 15 122.3 0.02 . 1 . . . . . 44 GLU N . 27005 1 49 . 1 1 46 46 GLY H H 1 8.011 0.01 . 1 . . . . . 46 GLY H . 27005 1 50 . 1 1 46 46 GLY N N 15 107.855 0.02 . 1 . . . . . 46 GLY N . 27005 1 51 . 1 1 47 47 LYS H H 1 8.318 0.01 . 1 . . . . . 47 LYS H . 27005 1 52 . 1 1 47 47 LYS N N 15 122.116 0.02 . 1 . . . . . 47 LYS N . 27005 1 53 . 1 1 49 49 ALA H H 1 8.246 0.01 . 1 . . . . . 49 ALA H . 27005 1 54 . 1 1 49 49 ALA N N 15 120.6 0.02 . 1 . . . . . 49 ALA N . 27005 1 55 . 1 1 52 52 ILE H H 1 7.408 0.01 . 1 . . . . . 52 ILE H . 27005 1 56 . 1 1 52 52 ILE N N 15 120.85 0.02 . 1 . . . . . 52 ILE N . 27005 1 57 . 1 1 53 53 MET H H 1 8.32 0.01 . 1 . . . . . 53 MET H . 27005 1 58 . 1 1 53 53 MET N N 15 119.433 0.02 . 1 . . . . . 53 MET N . 27005 1 59 . 1 1 54 54 ASP H H 1 9.084 0.01 . 1 . . . . . 54 ASP H . 27005 1 60 . 1 1 54 54 ASP N N 15 121.789 0.02 . 1 . . . . . 54 ASP N . 27005 1 61 . 1 1 55 55 ALA H H 1 7.226 0.01 . 1 . . . . . 55 ALA H . 27005 1 62 . 1 1 55 55 ALA N N 15 119.983 0.02 . 1 . . . . . 55 ALA N . 27005 1 63 . 1 1 56 56 GLY H H 1 7.989 0.01 . 1 . . . . . 56 GLY H . 27005 1 64 . 1 1 56 56 GLY N N 15 107.716 0.02 . 1 . . . . . 56 GLY N . 27005 1 65 . 1 1 57 57 LYS H H 1 7.372 0.01 . 1 . . . . . 57 LYS H . 27005 1 66 . 1 1 57 57 LYS N N 15 119.163 0.02 . 1 . . . . . 57 LYS N . 27005 1 67 . 1 1 60 60 THR H H 1 6.871 0.01 . 1 . . . . . 60 THR H . 27005 1 68 . 1 1 60 60 THR N N 15 116.496 0.02 . 1 . . . . . 60 THR N . 27005 1 69 . 1 1 61 61 ASP H H 1 8.849 0.01 . 1 . . . . . 61 ASP H . 27005 1 70 . 1 1 61 61 ASP N N 15 123.01 0.02 . 1 . . . . . 61 ASP N . 27005 1 71 . 1 1 62 62 GLU H H 1 8.798 0.01 . 1 . . . . . 62 GLU H . 27005 1 72 . 1 1 62 62 GLU N N 15 116.87 0.02 . 1 . . . . . 62 GLU N . 27005 1 73 . 1 1 63 63 LEU H H 1 7.292 0.01 . 1 . . . . . 63 LEU H . 27005 1 74 . 1 1 63 63 LEU N N 15 121.457 0.02 . 1 . . . . . 63 LEU N . 27005 1 75 . 1 1 66 66 ALA H H 1 7.405 0.01 . 1 . . . . . 66 ALA H . 27005 1 76 . 1 1 66 66 ALA N N 15 122.048 0.02 . 1 . . . . . 66 ALA N . 27005 1 77 . 1 1 70 70 GLU H H 1 7.347 0.01 . 1 . . . . . 70 GLU H . 27005 1 78 . 1 1 70 70 GLU N N 15 117.005 0.02 . 1 . . . . . 70 GLU N . 27005 1 79 . 1 1 72 72 ILE H H 1 8.147 0.01 . 1 . . . . . 72 ILE H . 27005 1 80 . 1 1 72 72 ILE N N 15 110.961 0.02 . 1 . . . . . 72 ILE N . 27005 1 81 . 1 1 73 73 ALA H H 1 6.937 0.01 . 1 . . . . . 73 ALA H . 27005 1 82 . 1 1 73 73 ALA N N 15 122.07 0.02 . 1 . . . . . 73 ALA N . 27005 1 83 . 1 1 74 74 GLN H H 1 7.2 0.01 . 1 . . . . . 74 GLN H . 27005 1 84 . 1 1 74 74 GLN N N 15 116.756 0.02 . 1 . . . . . 74 GLN N . 27005 1 85 . 1 1 75 75 GLU H H 1 8.926 0.01 . 1 . . . . . 75 GLU H . 27005 1 86 . 1 1 75 75 GLU N N 15 122.196 0.02 . 1 . . . . . 75 GLU N . 27005 1 87 . 1 1 77 77 CYS H H 1 7.642 0.01 . 1 . . . . . 77 CYS H . 27005 1 88 . 1 1 77 77 CYS N N 15 117.94 0.02 . 1 . . . . . 77 CYS N . 27005 1 89 . 1 1 78 78 ARG H H 1 7.651 0.01 . 1 . . . . . 78 ARG H . 27005 1 90 . 1 1 78 78 ARG N N 15 122.45 0.02 . 1 . . . . . 78 ARG N . 27005 1 91 . 1 1 79 79 ASN H H 1 8.693 0.01 . 1 . . . . . 79 ASN H . 27005 1 92 . 1 1 79 79 ASN N N 15 115.103 0.02 . 1 . . . . . 79 ASN N . 27005 1 93 . 1 1 80 80 GLY H H 1 7.543 0.01 . 1 . . . . . 80 GLY H . 27005 1 94 . 1 1 80 80 GLY N N 15 108.349 0.02 . 1 . . . . . 80 GLY N . 27005 1 95 . 1 1 81 81 PHE H H 1 7.426 0.01 . 1 . . . . . 81 PHE H . 27005 1 96 . 1 1 81 81 PHE N N 15 108.843 0.02 . 1 . . . . . 81 PHE N . 27005 1 97 . 1 1 82 82 LEU H H 1 8.756 0.01 . 1 . . . . . 82 LEU H . 27005 1 98 . 1 1 82 82 LEU N N 15 121.371 0.02 . 1 . . . . . 82 LEU N . 27005 1 99 . 1 1 83 83 LEU H H 1 9.227 0.01 . 1 . . . . . 83 LEU H . 27005 1 100 . 1 1 83 83 LEU N N 15 127.167 0.02 . 1 . . . . . 83 LEU N . 27005 1 101 . 1 1 85 85 GLY H H 1 8.689 0.01 . 1 . . . . . 85 GLY H . 27005 1 102 . 1 1 85 85 GLY N N 15 112.767 0.02 . 1 . . . . . 85 GLY N . 27005 1 103 . 1 1 86 86 PHE H H 1 7.349 0.01 . 1 . . . . . 86 PHE H . 27005 1 104 . 1 1 86 86 PHE N N 15 119.842 0.02 . 1 . . . . . 86 PHE N . 27005 1 105 . 1 1 88 88 ARG H H 1 8.639 0.01 . 1 . . . . . 88 ARG H . 27005 1 106 . 1 1 88 88 ARG N N 15 114.955 0.02 . 1 . . . . . 88 ARG N . 27005 1 107 . 1 1 89 89 THR H H 1 6.968 0.01 . 1 . . . . . 89 THR H . 27005 1 108 . 1 1 89 89 THR N N 15 106.816 0.02 . 1 . . . . . 89 THR N . 27005 1 109 . 1 1 90 90 ILE H H 1 9.225 0.01 . 1 . . . . . 90 ILE H . 27005 1 110 . 1 1 90 90 ILE N N 15 122.078 0.02 . 1 . . . . . 90 ILE N . 27005 1 111 . 1 1 92 92 GLN H H 1 7.229 0.01 . 1 . . . . . 92 GLN H . 27005 1 112 . 1 1 92 92 GLN N N 15 116.39 0.02 . 1 . . . . . 92 GLN N . 27005 1 113 . 1 1 93 93 ALA H H 1 7.607 0.01 . 1 . . . . . 93 ALA H . 27005 1 114 . 1 1 93 93 ALA N N 15 124.749 0.02 . 1 . . . . . 93 ALA N . 27005 1 115 . 1 1 94 94 ASP H H 1 8.792 0.01 . 1 . . . . . 94 ASP H . 27005 1 116 . 1 1 94 94 ASP N N 15 119.879 0.02 . 1 . . . . . 94 ASP N . 27005 1 117 . 1 1 95 95 ALA H H 1 7.993 0.01 . 1 . . . . . 95 ALA H . 27005 1 118 . 1 1 95 95 ALA N N 15 122.879 0.02 . 1 . . . . . 95 ALA N . 27005 1 119 . 1 1 97 97 LYS H H 1 7.612 0.01 . 1 . . . . . 97 LYS H . 27005 1 120 . 1 1 97 97 LYS N N 15 120.82 0.02 . 1 . . . . . 97 LYS N . 27005 1 121 . 1 1 99 99 ALA H H 1 7.461 0.01 . 1 . . . . . 99 ALA H . 27005 1 122 . 1 1 99 99 ALA N N 15 112.943 0.02 . 1 . . . . . 99 ALA N . 27005 1 123 . 1 1 100 100 GLY H H 1 7.817 0.01 . 1 . . . . . 100 GLY H . 27005 1 124 . 1 1 100 100 GLY N N 15 106.939 0.02 . 1 . . . . . 100 GLY N . 27005 1 125 . 1 1 102 102 ASN H H 1 7.875 0.01 . 1 . . . . . 102 ASN H . 27005 1 126 . 1 1 102 102 ASN N N 15 124.178 0.02 . 1 . . . . . 102 ASN N . 27005 1 127 . 1 1 103 103 VAL H H 1 8.531 0.01 . 1 . . . . . 103 VAL H . 27005 1 128 . 1 1 103 103 VAL N N 15 112.502 0.02 . 1 . . . . . 103 VAL N . 27005 1 129 . 1 1 105 105 TYR H H 1 7.632 0.01 . 1 . . . . . 105 TYR H . 27005 1 130 . 1 1 105 105 TYR N N 15 115.288 0.02 . 1 . . . . . 105 TYR N . 27005 1 131 . 1 1 109 109 PHE H H 1 9.097 0.01 . 1 . . . . . 109 PHE H . 27005 1 132 . 1 1 109 109 PHE N N 15 128.866 0.02 . 1 . . . . . 109 PHE N . 27005 1 133 . 1 1 110 110 ASP H H 1 8.801 0.01 . 1 . . . . . 110 ASP H . 27005 1 134 . 1 1 110 110 ASP N N 15 126.645 0.02 . 1 . . . . . 110 ASP N . 27005 1 135 . 1 1 111 111 VAL H H 1 7.444 0.01 . 1 . . . . . 111 VAL H . 27005 1 136 . 1 1 111 111 VAL N N 15 125.53 0.02 . 1 . . . . . 111 VAL N . 27005 1 137 . 1 1 114 114 GLU H H 1 8.99 0.01 . 1 . . . . . 114 GLU H . 27005 1 138 . 1 1 114 114 GLU N N 15 114.904 0.02 . 1 . . . . . 114 GLU N . 27005 1 139 . 1 1 115 115 LEU H H 1 7.133 0.01 . 1 . . . . . 115 LEU H . 27005 1 140 . 1 1 115 115 LEU N N 15 118.708 0.02 . 1 . . . . . 115 LEU N . 27005 1 141 . 1 1 116 116 ILE H H 1 7.355 0.01 . 1 . . . . . 116 ILE H . 27005 1 142 . 1 1 116 116 ILE N N 15 120.38 0.02 . 1 . . . . . 116 ILE N . 27005 1 143 . 1 1 117 117 VAL H H 1 8.084 0.01 . 1 . . . . . 117 VAL H . 27005 1 144 . 1 1 117 117 VAL N N 15 117.888 0.02 . 1 . . . . . 117 VAL N . 27005 1 145 . 1 1 118 118 ASP H H 1 7.743 0.01 . 1 . . . . . 118 ASP H . 27005 1 146 . 1 1 118 118 ASP N N 15 116.923 0.02 . 1 . . . . . 118 ASP N . 27005 1 147 . 1 1 120 120 ILE H H 1 7.757 0.01 . 1 . . . . . 120 ILE H . 27005 1 148 . 1 1 120 120 ILE N N 15 119.202 0.02 . 1 . . . . . 120 ILE N . 27005 1 149 . 1 1 121 121 VAL H H 1 8.604 0.01 . 1 . . . . . 121 VAL H . 27005 1 150 . 1 1 121 121 VAL N N 15 115.611 0.02 . 1 . . . . . 121 VAL N . 27005 1 151 . 1 1 123 123 ARG H H 1 7.501 0.01 . 1 . . . . . 123 ARG H . 27005 1 152 . 1 1 123 123 ARG N N 15 121.582 0.02 . 1 . . . . . 123 ARG N . 27005 1 153 . 1 1 124 124 ARG H H 1 8.562 0.01 . 1 . . . . . 124 ARG H . 27005 1 154 . 1 1 124 124 ARG N N 15 127.706 0.02 . 1 . . . . . 124 ARG N . 27005 1 155 . 1 1 126 126 HIS H H 1 9.079 0.01 . 1 . . . . . 126 HIS H . 27005 1 156 . 1 1 126 126 HIS N N 15 126.042 0.02 . 1 . . . . . 126 HIS N . 27005 1 157 . 1 1 127 127 ALA H H 1 8.988 0.01 . 1 . . . . . 127 ALA H . 27005 1 158 . 1 1 127 127 ALA N N 15 129.378 0.02 . 1 . . . . . 127 ALA N . 27005 1 159 . 1 1 129 129 SER H H 1 6.724 0.01 . 1 . . . . . 129 SER H . 27005 1 160 . 1 1 129 129 SER N N 15 107.52 0.02 . 1 . . . . . 129 SER N . 27005 1 161 . 1 1 130 130 GLY H H 1 8.488 0.01 . 1 . . . . . 130 GLY H . 27005 1 162 . 1 1 130 130 GLY N N 15 113.019 0.02 . 1 . . . . . 130 GLY N . 27005 1 163 . 1 1 132 132 VAL H H 1 7.879 0.01 . 1 . . . . . 132 VAL H . 27005 1 164 . 1 1 132 132 VAL N N 15 119.451 0.02 . 1 . . . . . 132 VAL N . 27005 1 165 . 1 1 136 136 LYS H H 1 9.424 0.01 . 1 . . . . . 136 LYS H . 27005 1 166 . 1 1 136 136 LYS N N 15 119.955 0.02 . 1 . . . . . 136 LYS N . 27005 1 167 . 1 1 138 138 ASN H H 1 8.15 0.01 . 1 . . . . . 138 ASN H . 27005 1 168 . 1 1 138 138 ASN N N 15 113.442 0.02 . 1 . . . . . 138 ASN N . 27005 1 169 . 1 1 141 141 LYS H H 1 10.053 0.01 . 1 . . . . . 141 LYS H . 27005 1 170 . 1 1 141 141 LYS N N 15 123.992 0.02 . 1 . . . . . 141 LYS N . 27005 1 171 . 1 1 143 143 GLU H H 1 8.075 0.01 . 1 . . . . . 143 GLU H . 27005 1 172 . 1 1 143 143 GLU N N 15 125.562 0.02 . 1 . . . . . 143 GLU N . 27005 1 173 . 1 1 144 144 GLY H H 1 8.755 0.01 . 1 . . . . . 144 GLY H . 27005 1 174 . 1 1 144 144 GLY N N 15 111.694 0.02 . 1 . . . . . 144 GLY N . 27005 1 175 . 1 1 145 145 LYS H H 1 7.913 0.01 . 1 . . . . . 145 LYS H . 27005 1 176 . 1 1 145 145 LYS N N 15 119.387 0.02 . 1 . . . . . 145 LYS N . 27005 1 177 . 1 1 146 146 ASP H H 1 8.981 0.01 . 1 . . . . . 146 ASP H . 27005 1 178 . 1 1 146 146 ASP N N 15 119.887 0.02 . 1 . . . . . 146 ASP N . 27005 1 179 . 1 1 147 147 ASP H H 1 7.847 0.01 . 1 . . . . . 147 ASP H . 27005 1 180 . 1 1 147 147 ASP N N 15 127.03 0.02 . 1 . . . . . 147 ASP N . 27005 1 181 . 1 1 148 148 VAL H H 1 6.269 0.01 . 1 . . . . . 148 VAL H . 27005 1 182 . 1 1 148 148 VAL N N 15 115.161 0.02 . 1 . . . . . 148 VAL N . 27005 1 183 . 1 1 149 149 THR H H 1 7.439 0.01 . 1 . . . . . 149 THR H . 27005 1 184 . 1 1 149 149 THR N N 15 105.58 0.02 . 1 . . . . . 149 THR N . 27005 1 185 . 1 1 150 150 GLY H H 1 7.772 0.01 . 1 . . . . . 150 GLY H . 27005 1 186 . 1 1 150 150 GLY N N 15 111.097 0.02 . 1 . . . . . 150 GLY N . 27005 1 187 . 1 1 151 151 GLU H H 1 7.582 0.01 . 1 . . . . . 151 GLU H . 27005 1 188 . 1 1 151 151 GLU N N 15 118.725 0.02 . 1 . . . . . 151 GLU N . 27005 1 189 . 1 1 152 152 GLU H H 1 8.627 0.01 . 1 . . . . . 152 GLU H . 27005 1 190 . 1 1 152 152 GLU N N 15 119.787 0.02 . 1 . . . . . 152 GLU N . 27005 1 191 . 1 1 153 153 LEU H H 1 7.869 0.01 . 1 . . . . . 153 LEU H . 27005 1 192 . 1 1 153 153 LEU N N 15 121.076 0.02 . 1 . . . . . 153 LEU N . 27005 1 193 . 1 1 154 154 THR H H 1 9.268 0.01 . 1 . . . . . 154 THR H . 27005 1 194 . 1 1 154 154 THR N N 15 113.957 0.02 . 1 . . . . . 154 THR N . 27005 1 195 . 1 1 155 155 THR H H 1 8.264 0.01 . 1 . . . . . 155 THR H . 27005 1 196 . 1 1 155 155 THR N N 15 114.684 0.02 . 1 . . . . . 155 THR N . 27005 1 197 . 1 1 156 156 ARG H H 1 9.785 0.01 . 1 . . . . . 156 ARG H . 27005 1 198 . 1 1 156 156 ARG N N 15 127.048 0.02 . 1 . . . . . 156 ARG N . 27005 1 199 . 1 1 158 158 ASP H H 1 8.384 0.01 . 1 . . . . . 158 ASP H . 27005 1 200 . 1 1 158 158 ASP N N 15 114.242 0.02 . 1 . . . . . 158 ASP N . 27005 1 201 . 1 1 160 160 GLN H H 1 7.174 0.01 . 1 . . . . . 160 GLN H . 27005 1 202 . 1 1 160 160 GLN N N 15 117.591 0.02 . 1 . . . . . 160 GLN N . 27005 1 203 . 1 1 162 162 GLU H H 1 9.141 0.01 . 1 . . . . . 162 GLU H . 27005 1 204 . 1 1 162 162 GLU N N 15 116.582 0.02 . 1 . . . . . 162 GLU N . 27005 1 205 . 1 1 163 163 THR H H 1 7.189 0.01 . 1 . . . . . 163 THR H . 27005 1 206 . 1 1 163 163 THR N N 15 115.538 0.02 . 1 . . . . . 163 THR N . 27005 1 207 . 1 1 164 164 VAL H H 1 8.26 0.01 . 1 . . . . . 164 VAL H . 27005 1 208 . 1 1 164 164 VAL N N 15 123.235 0.02 . 1 . . . . . 164 VAL N . 27005 1 209 . 1 1 165 165 ARG H H 1 8.386 0.01 . 1 . . . . . 165 ARG H . 27005 1 210 . 1 1 165 165 ARG N N 15 117.679 0.02 . 1 . . . . . 165 ARG N . 27005 1 211 . 1 1 166 166 LYS H H 1 7.475 0.01 . 1 . . . . . 166 LYS H . 27005 1 212 . 1 1 166 166 LYS N N 15 119.781 0.02 . 1 . . . . . 166 LYS N . 27005 1 213 . 1 1 167 167 ARG H H 1 8.155 0.01 . 1 . . . . . 167 ARG H . 27005 1 214 . 1 1 167 167 ARG N N 15 119.43 0.02 . 1 . . . . . 167 ARG N . 27005 1 215 . 1 1 174 174 MET H H 1 8.178 0.01 . 1 . . . . . 174 MET H . 27005 1 216 . 1 1 174 174 MET N N 15 114.63 0.02 . 1 . . . . . 174 MET N . 27005 1 217 . 1 1 175 175 THR H H 1 7.869 0.01 . 1 . . . . . 175 THR H . 27005 1 218 . 1 1 175 175 THR N N 15 115.169 0.02 . 1 . . . . . 175 THR N . 27005 1 219 . 1 1 176 176 ALA H H 1 7.952 0.01 . 1 . . . . . 176 ALA H . 27005 1 220 . 1 1 176 176 ALA N N 15 126.181 0.02 . 1 . . . . . 176 ALA N . 27005 1 221 . 1 1 180 180 GLY H H 1 7.701 0.01 . 1 . . . . . 180 GLY H . 27005 1 222 . 1 1 180 180 GLY N N 15 108.141 0.02 . 1 . . . . . 180 GLY N . 27005 1 223 . 1 1 182 182 TYR H H 1 8.929 0.01 . 1 . . . . . 182 TYR H . 27005 1 224 . 1 1 182 182 TYR N N 15 118.023 0.02 . 1 . . . . . 182 TYR N . 27005 1 225 . 1 1 184 184 LYS H H 1 7.441 0.01 . 1 . . . . . 184 LYS H . 27005 1 226 . 1 1 184 184 LYS N N 15 123.324 0.02 . 1 . . . . . 184 LYS N . 27005 1 227 . 1 1 185 185 GLU H H 1 7.734 0.01 . 1 . . . . . 185 GLU H . 27005 1 228 . 1 1 185 185 GLU N N 15 120.392 0.02 . 1 . . . . . 185 GLU N . 27005 1 229 . 1 1 187 187 GLU H H 1 7.921 0.01 . 1 . . . . . 187 GLU H . 27005 1 230 . 1 1 187 187 GLU N N 15 122.268 0.02 . 1 . . . . . 187 GLU N . 27005 1 231 . 1 1 188 188 ALA H H 1 7.402 0.01 . 1 . . . . . 188 ALA H . 27005 1 232 . 1 1 188 188 ALA N N 15 118.654 0.02 . 1 . . . . . 188 ALA N . 27005 1 233 . 1 1 189 189 GLY H H 1 7.775 0.01 . 1 . . . . . 189 GLY H . 27005 1 234 . 1 1 189 189 GLY N N 15 105.231 0.02 . 1 . . . . . 189 GLY N . 27005 1 235 . 1 1 190 190 ASN H H 1 8.096 0.01 . 1 . . . . . 190 ASN H . 27005 1 236 . 1 1 190 190 ASN N N 15 117.024 0.02 . 1 . . . . . 190 ASN N . 27005 1 237 . 1 1 192 192 LYS H H 1 7.78 0.01 . 1 . . . . . 192 LYS H . 27005 1 238 . 1 1 192 192 LYS N N 15 122.88 0.02 . 1 . . . . . 192 LYS N . 27005 1 239 . 1 1 193 193 TYR H H 1 8.372 0.01 . 1 . . . . . 193 TYR H . 27005 1 240 . 1 1 193 193 TYR N N 15 124.638 0.02 . 1 . . . . . 193 TYR N . 27005 1 241 . 1 1 194 194 ALA H H 1 8.31 0.01 . 1 . . . . . 194 ALA H . 27005 1 242 . 1 1 194 194 ALA N N 15 130.753 0.02 . 1 . . . . . 194 ALA N . 27005 1 243 . 1 1 196 196 VAL H H 1 9.154 0.01 . 1 . . . . . 196 VAL H . 27005 1 244 . 1 1 196 196 VAL N N 15 126.351 0.02 . 1 . . . . . 196 VAL N . 27005 1 245 . 1 1 197 197 ASP H H 1 8.711 0.01 . 1 . . . . . 197 ASP H . 27005 1 246 . 1 1 197 197 ASP N N 15 124.467 0.02 . 1 . . . . . 197 ASP N . 27005 1 247 . 1 1 198 198 GLY H H 1 8.36 0.01 . 1 . . . . . 198 GLY H . 27005 1 248 . 1 1 198 198 GLY N N 15 112.269 0.02 . 1 . . . . . 198 GLY N . 27005 1 249 . 1 1 199 199 THR H H 1 8.65 0.01 . 1 . . . . . 199 THR H . 27005 1 250 . 1 1 199 199 THR N N 15 111.544 0.02 . 1 . . . . . 199 THR N . 27005 1 251 . 1 1 200 200 LYS H H 1 6.423 0.01 . 1 . . . . . 200 LYS H . 27005 1 252 . 1 1 200 200 LYS N N 15 122.44 0.02 . 1 . . . . . 200 LYS N . 27005 1 253 . 1 1 202 202 VAL H H 1 8.238 0.01 . 1 . . . . . 202 VAL H . 27005 1 254 . 1 1 202 202 VAL N N 15 122.979 0.02 . 1 . . . . . 202 VAL N . 27005 1 255 . 1 1 203 203 ALA H H 1 8.78 0.01 . 1 . . . . . 203 ALA H . 27005 1 256 . 1 1 203 203 ALA N N 15 118.57 0.02 . 1 . . . . . 203 ALA N . 27005 1 257 . 1 1 204 204 GLU H H 1 7.342 0.01 . 1 . . . . . 204 GLU H . 27005 1 258 . 1 1 204 204 GLU N N 15 118.208 0.02 . 1 . . . . . 204 GLU N . 27005 1 259 . 1 1 205 205 VAL H H 1 7.891 0.01 . 1 . . . . . 205 VAL H . 27005 1 260 . 1 1 205 205 VAL N N 15 121.671 0.02 . 1 . . . . . 205 VAL N . 27005 1 261 . 1 1 207 207 ALA H H 1 7.191 0.01 . 1 . . . . . 207 ALA H . 27005 1 262 . 1 1 207 207 ALA N N 15 120.434 0.02 . 1 . . . . . 207 ALA N . 27005 1 263 . 1 1 209 209 LEU H H 1 8.378 0.01 . 1 . . . . . 209 LEU H . 27005 1 264 . 1 1 209 209 LEU N N 15 120.945 0.02 . 1 . . . . . 209 LEU N . 27005 1 265 . 1 1 212 212 ILE H H 1 7.393 0.01 . 1 . . . . . 212 ILE H . 27005 1 266 . 1 1 212 212 ILE N N 15 119.324 0.02 . 1 . . . . . 212 ILE N . 27005 1 stop_ save_