data_50918 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50918 _Entry.Title ; Isoleucine d1 methyl assignments for Actin bound with Ca-ATP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-02 _Entry.Accession_date 2021-05-02 _Entry.Last_release_date 2021-05-03 _Entry.Original_release_date 2021-05-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 . _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 Jacob Zahm . A. . . 50918 2 Rustam Ali . . . . 50918 3 Michael Rosen . K. . . 50918 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50918 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 50918 '1H chemical shifts' 72 50918 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 . . 2022-06-01 2021-05-02 update BMRB 'update entry citation' 50918 1 . . 2022-03-28 2021-05-02 original author 'original release' 50918 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50918 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35332323 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Bound nucleotide can control the dynamic architecture of monomeric actin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 29 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 320 _Citation.Page_last 328 _Citation.Year 2022 _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 Rustam Ali . . . . 50918 1 2 Jacob Zahm . A. . . 50918 1 3 Michael Rosen . K. . . 50918 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Actin, G-actin, Dynamics, nucleotide, ATP, ADP, CPMG, Relaxation dispersion' 50918 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50918 _Assembly.ID 1 _Assembly.Name G-actin _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 Actin-5C 1 $entity_1 . . yes native yes yes . . . 50918 1 2 ATP 2 $entity_ATP . . no native yes yes . . . 50918 1 3 CA 3 $entity_CA . . no native yes yes . . . 50918 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'cell motility' 50918 1 'vesicle trafficking' 50918 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50918 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DEEVAALVVDNGSGMCKAGF AGDDAPRAVFPSIVGRPRHQ GVMVGMGQKDSYVGDEAQSK RGILTLKYPIEHGIVTNWDD MEKIWHHTFYNELRVAPEEH PVLLTEAPLNPKANREKMTQ IMFETFNTPAMYVAIQAVLS LYASGRTTGIVLDSGDGVSH TVPIYEGYALPHAILRLDLA GRDLTDYLMKILTERGYSFT TTEEREIVRDIKEKLCYVAL DFEQEMATAASSSSLEKSYE LKDGQVITIGNERFRCPEAL FQPSFLGMEACGIHETTYNS IMKCDVDIRKDLYANTVLSG GTTMYPGIADRMQKEITALA PSTMKIKIIAPPERKYSVWI GGSILASLSTFQQMWISKQE YDESGPSIVHRKCF ; _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 374 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cell motility, vesicle trafficking, cell division etc' 50918 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 2 ASP . 50918 1 2 3 GLU . 50918 1 3 4 GLU . 50918 1 4 5 VAL . 50918 1 5 6 ALA . 50918 1 6 7 ALA . 50918 1 7 8 LEU . 50918 1 8 9 VAL . 50918 1 9 10 VAL . 50918 1 10 11 ASP . 50918 1 11 12 ASN . 50918 1 12 13 GLY . 50918 1 13 14 SER . 50918 1 14 15 GLY . 50918 1 15 16 MET . 50918 1 16 17 CYS . 50918 1 17 18 LYS . 50918 1 18 19 ALA . 50918 1 19 20 GLY . 50918 1 20 21 PHE . 50918 1 21 22 ALA . 50918 1 22 23 GLY . 50918 1 23 24 ASP . 50918 1 24 25 ASP . 50918 1 25 26 ALA . 50918 1 26 27 PRO . 50918 1 27 28 ARG . 50918 1 28 29 ALA . 50918 1 29 30 VAL . 50918 1 30 31 PHE . 50918 1 31 32 PRO . 50918 1 32 33 SER . 50918 1 33 34 ILE . 50918 1 34 35 VAL . 50918 1 35 36 GLY . 50918 1 36 37 ARG . 50918 1 37 38 PRO . 50918 1 38 39 ARG . 50918 1 39 40 HIS . 50918 1 40 41 GLN . 50918 1 41 42 GLY . 50918 1 42 43 VAL . 50918 1 43 44 MET . 50918 1 44 45 VAL . 50918 1 45 46 GLY . 50918 1 46 47 MET . 50918 1 47 48 GLY . 50918 1 48 49 GLN . 50918 1 49 50 LYS . 50918 1 50 51 ASP . 50918 1 51 52 SER . 50918 1 52 53 TYR . 50918 1 53 54 VAL . 50918 1 54 55 GLY . 50918 1 55 56 ASP . 50918 1 56 57 GLU . 50918 1 57 58 ALA . 50918 1 58 59 GLN . 50918 1 59 60 SER . 50918 1 60 61 LYS . 50918 1 61 62 ARG . 50918 1 62 63 GLY . 50918 1 63 64 ILE . 50918 1 64 65 LEU . 50918 1 65 66 THR . 50918 1 66 67 LEU . 50918 1 67 68 LYS . 50918 1 68 69 TYR . 50918 1 69 70 PRO . 50918 1 70 71 ILE . 50918 1 71 72 GLU . 50918 1 72 73 HIS . 50918 1 73 74 GLY . 50918 1 74 75 ILE . 50918 1 75 76 VAL . 50918 1 76 77 THR . 50918 1 77 78 ASN . 50918 1 78 79 TRP . 50918 1 79 80 ASP . 50918 1 80 81 ASP . 50918 1 81 82 MET . 50918 1 82 83 GLU . 50918 1 83 84 LYS . 50918 1 84 85 ILE . 50918 1 85 86 TRP . 50918 1 86 87 HIS . 50918 1 87 88 HIS . 50918 1 88 89 THR . 50918 1 89 90 PHE . 50918 1 90 91 TYR . 50918 1 91 92 ASN . 50918 1 92 93 GLU . 50918 1 93 94 LEU . 50918 1 94 95 ARG . 50918 1 95 96 VAL . 50918 1 96 97 ALA . 50918 1 97 98 PRO . 50918 1 98 99 GLU . 50918 1 99 100 GLU . 50918 1 100 101 HIS . 50918 1 101 102 PRO . 50918 1 102 103 VAL . 50918 1 103 104 LEU . 50918 1 104 105 LEU . 50918 1 105 106 THR . 50918 1 106 107 GLU . 50918 1 107 108 ALA . 50918 1 108 109 PRO . 50918 1 109 110 LEU . 50918 1 110 111 ASN . 50918 1 111 112 PRO . 50918 1 112 113 LYS . 50918 1 113 114 ALA . 50918 1 114 115 ASN . 50918 1 115 116 ARG . 50918 1 116 117 GLU . 50918 1 117 118 LYS . 50918 1 118 119 MET . 50918 1 119 120 THR . 50918 1 120 121 GLN . 50918 1 121 122 ILE . 50918 1 122 123 MET . 50918 1 123 124 PHE . 50918 1 124 125 GLU . 50918 1 125 126 THR . 50918 1 126 127 PHE . 50918 1 127 128 ASN . 50918 1 128 129 THR . 50918 1 129 130 PRO . 50918 1 130 131 ALA . 50918 1 131 132 MET . 50918 1 132 133 TYR . 50918 1 133 134 VAL . 50918 1 134 135 ALA . 50918 1 135 136 ILE . 50918 1 136 137 GLN . 50918 1 137 138 ALA . 50918 1 138 139 VAL . 50918 1 139 140 LEU . 50918 1 140 141 SER . 50918 1 141 142 LEU . 50918 1 142 143 TYR . 50918 1 143 144 ALA . 50918 1 144 145 SER . 50918 1 145 146 GLY . 50918 1 146 147 ARG . 50918 1 147 148 THR . 50918 1 148 149 THR . 50918 1 149 150 GLY . 50918 1 150 151 ILE . 50918 1 151 152 VAL . 50918 1 152 153 LEU . 50918 1 153 154 ASP . 50918 1 154 155 SER . 50918 1 155 156 GLY . 50918 1 156 157 ASP . 50918 1 157 158 GLY . 50918 1 158 159 VAL . 50918 1 159 160 SER . 50918 1 160 161 HIS . 50918 1 161 162 THR . 50918 1 162 163 VAL . 50918 1 163 164 PRO . 50918 1 164 165 ILE . 50918 1 165 166 TYR . 50918 1 166 167 GLU . 50918 1 167 168 GLY . 50918 1 168 169 TYR . 50918 1 169 170 ALA . 50918 1 170 171 LEU . 50918 1 171 172 PRO . 50918 1 172 173 HIS . 50918 1 173 174 ALA . 50918 1 174 175 ILE . 50918 1 175 176 LEU . 50918 1 176 177 ARG . 50918 1 177 178 LEU . 50918 1 178 179 ASP . 50918 1 179 180 LEU . 50918 1 180 181 ALA . 50918 1 181 182 GLY . 50918 1 182 183 ARG . 50918 1 183 184 ASP . 50918 1 184 185 LEU . 50918 1 185 186 THR . 50918 1 186 187 ASP . 50918 1 187 188 TYR . 50918 1 188 189 LEU . 50918 1 189 190 MET . 50918 1 190 191 LYS . 50918 1 191 192 ILE . 50918 1 192 193 LEU . 50918 1 193 194 THR . 50918 1 194 195 GLU . 50918 1 195 196 ARG . 50918 1 196 197 GLY . 50918 1 197 198 TYR . 50918 1 198 199 SER . 50918 1 199 200 PHE . 50918 1 200 201 THR . 50918 1 201 202 THR . 50918 1 202 203 THR . 50918 1 203 204 GLU . 50918 1 204 205 GLU . 50918 1 205 206 ARG . 50918 1 206 207 GLU . 50918 1 207 208 ILE . 50918 1 208 209 VAL . 50918 1 209 210 ARG . 50918 1 210 211 ASP . 50918 1 211 212 ILE . 50918 1 212 213 LYS . 50918 1 213 214 GLU . 50918 1 214 215 LYS . 50918 1 215 216 LEU . 50918 1 216 217 CYS . 50918 1 217 218 TYR . 50918 1 218 219 VAL . 50918 1 219 220 ALA . 50918 1 220 221 LEU . 50918 1 221 222 ASP . 50918 1 222 223 PHE . 50918 1 223 224 GLU . 50918 1 224 225 GLN . 50918 1 225 226 GLU . 50918 1 226 227 MET . 50918 1 227 228 ALA . 50918 1 228 229 THR . 50918 1 229 230 ALA . 50918 1 230 231 ALA . 50918 1 231 232 SER . 50918 1 232 233 SER . 50918 1 233 234 SER . 50918 1 234 235 SER . 50918 1 235 236 LEU . 50918 1 236 237 GLU . 50918 1 237 238 LYS . 50918 1 238 239 SER . 50918 1 239 240 TYR . 50918 1 240 241 GLU . 50918 1 241 242 LEU . 50918 1 242 243 LYS . 50918 1 243 244 ASP . 50918 1 244 245 GLY . 50918 1 245 246 GLN . 50918 1 246 247 VAL . 50918 1 247 248 ILE . 50918 1 248 249 THR . 50918 1 249 250 ILE . 50918 1 250 251 GLY . 50918 1 251 252 ASN . 50918 1 252 253 GLU . 50918 1 253 254 ARG . 50918 1 254 255 PHE . 50918 1 255 256 ARG . 50918 1 256 257 CYS . 50918 1 257 258 PRO . 50918 1 258 259 GLU . 50918 1 259 260 ALA . 50918 1 260 261 LEU . 50918 1 261 262 PHE . 50918 1 262 263 GLN . 50918 1 263 264 PRO . 50918 1 264 265 SER . 50918 1 265 266 PHE . 50918 1 266 267 LEU . 50918 1 267 268 GLY . 50918 1 268 269 MET . 50918 1 269 270 GLU . 50918 1 270 271 ALA . 50918 1 271 272 CYS . 50918 1 272 273 GLY . 50918 1 273 274 ILE . 50918 1 274 275 HIS . 50918 1 275 276 GLU . 50918 1 276 277 THR . 50918 1 277 278 THR . 50918 1 278 279 TYR . 50918 1 279 280 ASN . 50918 1 280 281 SER . 50918 1 281 282 ILE . 50918 1 282 283 MET . 50918 1 283 284 LYS . 50918 1 284 285 CYS . 50918 1 285 286 ASP . 50918 1 286 287 VAL . 50918 1 287 288 ASP . 50918 1 288 289 ILE . 50918 1 289 290 ARG . 50918 1 290 291 LYS . 50918 1 291 292 ASP . 50918 1 292 293 LEU . 50918 1 293 294 TYR . 50918 1 294 295 ALA . 50918 1 295 296 ASN . 50918 1 296 297 THR . 50918 1 297 298 VAL . 50918 1 298 299 LEU . 50918 1 299 300 SER . 50918 1 300 301 GLY . 50918 1 301 302 GLY . 50918 1 302 303 THR . 50918 1 303 304 THR . 50918 1 304 305 MET . 50918 1 305 306 TYR . 50918 1 306 307 PRO . 50918 1 307 308 GLY . 50918 1 308 309 ILE . 50918 1 309 310 ALA . 50918 1 310 311 ASP . 50918 1 311 312 ARG . 50918 1 312 313 MET . 50918 1 313 314 GLN . 50918 1 314 315 LYS . 50918 1 315 316 GLU . 50918 1 316 317 ILE . 50918 1 317 318 THR . 50918 1 318 319 ALA . 50918 1 319 320 LEU . 50918 1 320 321 ALA . 50918 1 321 322 PRO . 50918 1 322 323 SER . 50918 1 323 324 THR . 50918 1 324 325 MET . 50918 1 325 326 LYS . 50918 1 326 327 ILE . 50918 1 327 328 LYS . 50918 1 328 329 ILE . 50918 1 329 330 ILE . 50918 1 330 331 ALA . 50918 1 331 332 PRO . 50918 1 332 333 PRO . 50918 1 333 334 GLU . 50918 1 334 335 ARG . 50918 1 335 336 LYS . 50918 1 336 337 TYR . 50918 1 337 338 SER . 50918 1 338 339 VAL . 50918 1 339 340 TRP . 50918 1 340 341 ILE . 50918 1 341 342 GLY . 50918 1 342 343 GLY . 50918 1 343 344 SER . 50918 1 344 345 ILE . 50918 1 345 346 LEU . 50918 1 346 347 ALA . 50918 1 347 348 SER . 50918 1 348 349 LEU . 50918 1 349 350 SER . 50918 1 350 351 THR . 50918 1 351 352 PHE . 50918 1 352 353 GLN . 50918 1 353 354 GLN . 50918 1 354 355 MET . 50918 1 355 356 TRP . 50918 1 356 357 ILE . 50918 1 357 358 SER . 50918 1 358 359 LYS . 50918 1 359 360 GLN . 50918 1 360 361 GLU . 50918 1 361 362 TYR . 50918 1 362 363 ASP . 50918 1 363 364 GLU . 50918 1 364 365 SER . 50918 1 365 366 GLY . 50918 1 366 367 PRO . 50918 1 367 368 SER . 50918 1 368 369 ILE . 50918 1 369 370 VAL . 50918 1 370 371 HIS . 50918 1 371 372 ARG . 50918 1 372 373 LYS . 50918 1 373 374 CYS . 50918 1 374 375 PHE . 50918 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 . ASP 1 1 50918 1 . GLU 2 2 50918 1 . GLU 3 3 50918 1 . VAL 4 4 50918 1 . ALA 5 5 50918 1 . ALA 6 6 50918 1 . LEU 7 7 50918 1 . VAL 8 8 50918 1 . VAL 9 9 50918 1 . ASP 10 10 50918 1 . ASN 11 11 50918 1 . GLY 12 12 50918 1 . SER 13 13 50918 1 . GLY 14 14 50918 1 . MET 15 15 50918 1 . CYS 16 16 50918 1 . LYS 17 17 50918 1 . ALA 18 18 50918 1 . GLY 19 19 50918 1 . PHE 20 20 50918 1 . ALA 21 21 50918 1 . GLY 22 22 50918 1 . ASP 23 23 50918 1 . ASP 24 24 50918 1 . ALA 25 25 50918 1 . PRO 26 26 50918 1 . ARG 27 27 50918 1 . ALA 28 28 50918 1 . VAL 29 29 50918 1 . PHE 30 30 50918 1 . PRO 31 31 50918 1 . SER 32 32 50918 1 . ILE 33 33 50918 1 . VAL 34 34 50918 1 . GLY 35 35 50918 1 . ARG 36 36 50918 1 . PRO 37 37 50918 1 . ARG 38 38 50918 1 . HIS 39 39 50918 1 . GLN 40 40 50918 1 . GLY 41 41 50918 1 . VAL 42 42 50918 1 . MET 43 43 50918 1 . VAL 44 44 50918 1 . GLY 45 45 50918 1 . MET 46 46 50918 1 . GLY 47 47 50918 1 . GLN 48 48 50918 1 . LYS 49 49 50918 1 . ASP 50 50 50918 1 . SER 51 51 50918 1 . TYR 52 52 50918 1 . VAL 53 53 50918 1 . GLY 54 54 50918 1 . ASP 55 55 50918 1 . GLU 56 56 50918 1 . ALA 57 57 50918 1 . GLN 58 58 50918 1 . SER 59 59 50918 1 . LYS 60 60 50918 1 . ARG 61 61 50918 1 . GLY 62 62 50918 1 . ILE 63 63 50918 1 . LEU 64 64 50918 1 . THR 65 65 50918 1 . LEU 66 66 50918 1 . LYS 67 67 50918 1 . TYR 68 68 50918 1 . PRO 69 69 50918 1 . ILE 70 70 50918 1 . GLU 71 71 50918 1 . HIS 72 72 50918 1 . GLY 73 73 50918 1 . ILE 74 74 50918 1 . VAL 75 75 50918 1 . THR 76 76 50918 1 . ASN 77 77 50918 1 . TRP 78 78 50918 1 . ASP 79 79 50918 1 . ASP 80 80 50918 1 . MET 81 81 50918 1 . GLU 82 82 50918 1 . LYS 83 83 50918 1 . ILE 84 84 50918 1 . TRP 85 85 50918 1 . HIS 86 86 50918 1 . HIS 87 87 50918 1 . THR 88 88 50918 1 . PHE 89 89 50918 1 . TYR 90 90 50918 1 . ASN 91 91 50918 1 . GLU 92 92 50918 1 . LEU 93 93 50918 1 . ARG 94 94 50918 1 . VAL 95 95 50918 1 . ALA 96 96 50918 1 . PRO 97 97 50918 1 . GLU 98 98 50918 1 . GLU 99 99 50918 1 . HIS 100 100 50918 1 . PRO 101 101 50918 1 . VAL 102 102 50918 1 . LEU 103 103 50918 1 . LEU 104 104 50918 1 . THR 105 105 50918 1 . GLU 106 106 50918 1 . ALA 107 107 50918 1 . PRO 108 108 50918 1 . LEU 109 109 50918 1 . ASN 110 110 50918 1 . PRO 111 111 50918 1 . LYS 112 112 50918 1 . ALA 113 113 50918 1 . ASN 114 114 50918 1 . ARG 115 115 50918 1 . GLU 116 116 50918 1 . LYS 117 117 50918 1 . MET 118 118 50918 1 . THR 119 119 50918 1 . GLN 120 120 50918 1 . ILE 121 121 50918 1 . MET 122 122 50918 1 . PHE 123 123 50918 1 . GLU 124 124 50918 1 . THR 125 125 50918 1 . PHE 126 126 50918 1 . ASN 127 127 50918 1 . THR 128 128 50918 1 . PRO 129 129 50918 1 . ALA 130 130 50918 1 . MET 131 131 50918 1 . TYR 132 132 50918 1 . VAL 133 133 50918 1 . ALA 134 134 50918 1 . ILE 135 135 50918 1 . GLN 136 136 50918 1 . ALA 137 137 50918 1 . VAL 138 138 50918 1 . LEU 139 139 50918 1 . SER 140 140 50918 1 . LEU 141 141 50918 1 . TYR 142 142 50918 1 . ALA 143 143 50918 1 . SER 144 144 50918 1 . GLY 145 145 50918 1 . ARG 146 146 50918 1 . THR 147 147 50918 1 . THR 148 148 50918 1 . GLY 149 149 50918 1 . ILE 150 150 50918 1 . VAL 151 151 50918 1 . LEU 152 152 50918 1 . ASP 153 153 50918 1 . SER 154 154 50918 1 . GLY 155 155 50918 1 . ASP 156 156 50918 1 . GLY 157 157 50918 1 . VAL 158 158 50918 1 . SER 159 159 50918 1 . HIS 160 160 50918 1 . THR 161 161 50918 1 . VAL 162 162 50918 1 . PRO 163 163 50918 1 . ILE 164 164 50918 1 . TYR 165 165 50918 1 . GLU 166 166 50918 1 . GLY 167 167 50918 1 . TYR 168 168 50918 1 . ALA 169 169 50918 1 . LEU 170 170 50918 1 . PRO 171 171 50918 1 . HIS 172 172 50918 1 . ALA 173 173 50918 1 . ILE 174 174 50918 1 . LEU 175 175 50918 1 . ARG 176 176 50918 1 . LEU 177 177 50918 1 . ASP 178 178 50918 1 . LEU 179 179 50918 1 . ALA 180 180 50918 1 . GLY 181 181 50918 1 . ARG 182 182 50918 1 . ASP 183 183 50918 1 . LEU 184 184 50918 1 . THR 185 185 50918 1 . ASP 186 186 50918 1 . TYR 187 187 50918 1 . LEU 188 188 50918 1 . MET 189 189 50918 1 . LYS 190 190 50918 1 . ILE 191 191 50918 1 . LEU 192 192 50918 1 . THR 193 193 50918 1 . GLU 194 194 50918 1 . ARG 195 195 50918 1 . GLY 196 196 50918 1 . TYR 197 197 50918 1 . SER 198 198 50918 1 . PHE 199 199 50918 1 . THR 200 200 50918 1 . THR 201 201 50918 1 . THR 202 202 50918 1 . GLU 203 203 50918 1 . GLU 204 204 50918 1 . ARG 205 205 50918 1 . GLU 206 206 50918 1 . ILE 207 207 50918 1 . VAL 208 208 50918 1 . ARG 209 209 50918 1 . ASP 210 210 50918 1 . ILE 211 211 50918 1 . LYS 212 212 50918 1 . GLU 213 213 50918 1 . LYS 214 214 50918 1 . LEU 215 215 50918 1 . CYS 216 216 50918 1 . TYR 217 217 50918 1 . VAL 218 218 50918 1 . ALA 219 219 50918 1 . LEU 220 220 50918 1 . ASP 221 221 50918 1 . PHE 222 222 50918 1 . GLU 223 223 50918 1 . GLN 224 224 50918 1 . GLU 225 225 50918 1 . MET 226 226 50918 1 . ALA 227 227 50918 1 . THR 228 228 50918 1 . ALA 229 229 50918 1 . ALA 230 230 50918 1 . SER 231 231 50918 1 . SER 232 232 50918 1 . SER 233 233 50918 1 . SER 234 234 50918 1 . LEU 235 235 50918 1 . GLU 236 236 50918 1 . LYS 237 237 50918 1 . SER 238 238 50918 1 . TYR 239 239 50918 1 . GLU 240 240 50918 1 . LEU 241 241 50918 1 . LYS 242 242 50918 1 . ASP 243 243 50918 1 . GLY 244 244 50918 1 . GLN 245 245 50918 1 . VAL 246 246 50918 1 . ILE 247 247 50918 1 . THR 248 248 50918 1 . ILE 249 249 50918 1 . GLY 250 250 50918 1 . ASN 251 251 50918 1 . GLU 252 252 50918 1 . ARG 253 253 50918 1 . PHE 254 254 50918 1 . ARG 255 255 50918 1 . CYS 256 256 50918 1 . PRO 257 257 50918 1 . GLU 258 258 50918 1 . ALA 259 259 50918 1 . LEU 260 260 50918 1 . PHE 261 261 50918 1 . GLN 262 262 50918 1 . PRO 263 263 50918 1 . SER 264 264 50918 1 . PHE 265 265 50918 1 . LEU 266 266 50918 1 . GLY 267 267 50918 1 . MET 268 268 50918 1 . GLU 269 269 50918 1 . ALA 270 270 50918 1 . CYS 271 271 50918 1 . GLY 272 272 50918 1 . ILE 273 273 50918 1 . HIS 274 274 50918 1 . GLU 275 275 50918 1 . THR 276 276 50918 1 . THR 277 277 50918 1 . TYR 278 278 50918 1 . ASN 279 279 50918 1 . SER 280 280 50918 1 . ILE 281 281 50918 1 . MET 282 282 50918 1 . LYS 283 283 50918 1 . CYS 284 284 50918 1 . ASP 285 285 50918 1 . VAL 286 286 50918 1 . ASP 287 287 50918 1 . ILE 288 288 50918 1 . ARG 289 289 50918 1 . LYS 290 290 50918 1 . ASP 291 291 50918 1 . LEU 292 292 50918 1 . TYR 293 293 50918 1 . ALA 294 294 50918 1 . ASN 295 295 50918 1 . THR 296 296 50918 1 . VAL 297 297 50918 1 . LEU 298 298 50918 1 . SER 299 299 50918 1 . GLY 300 300 50918 1 . GLY 301 301 50918 1 . THR 302 302 50918 1 . THR 303 303 50918 1 . MET 304 304 50918 1 . TYR 305 305 50918 1 . PRO 306 306 50918 1 . GLY 307 307 50918 1 . ILE 308 308 50918 1 . ALA 309 309 50918 1 . ASP 310 310 50918 1 . ARG 311 311 50918 1 . MET 312 312 50918 1 . GLN 313 313 50918 1 . LYS 314 314 50918 1 . GLU 315 315 50918 1 . ILE 316 316 50918 1 . THR 317 317 50918 1 . ALA 318 318 50918 1 . LEU 319 319 50918 1 . ALA 320 320 50918 1 . PRO 321 321 50918 1 . SER 322 322 50918 1 . THR 323 323 50918 1 . MET 324 324 50918 1 . LYS 325 325 50918 1 . ILE 326 326 50918 1 . LYS 327 327 50918 1 . ILE 328 328 50918 1 . ILE 329 329 50918 1 . ALA 330 330 50918 1 . PRO 331 331 50918 1 . PRO 332 332 50918 1 . GLU 333 333 50918 1 . ARG 334 334 50918 1 . LYS 335 335 50918 1 . TYR 336 336 50918 1 . SER 337 337 50918 1 . VAL 338 338 50918 1 . TRP 339 339 50918 1 . ILE 340 340 50918 1 . GLY 341 341 50918 1 . GLY 342 342 50918 1 . SER 343 343 50918 1 . ILE 344 344 50918 1 . LEU 345 345 50918 1 . ALA 346 346 50918 1 . SER 347 347 50918 1 . LEU 348 348 50918 1 . SER 349 349 50918 1 . THR 350 350 50918 1 . PHE 351 351 50918 1 . GLN 352 352 50918 1 . GLN 353 353 50918 1 . MET 354 354 50918 1 . TRP 355 355 50918 1 . ILE 356 356 50918 1 . SER 357 357 50918 1 . LYS 358 358 50918 1 . GLN 359 359 50918 1 . GLU 360 360 50918 1 . TYR 361 361 50918 1 . ASP 362 362 50918 1 . GLU 363 363 50918 1 . SER 364 364 50918 1 . GLY 365 365 50918 1 . PRO 366 366 50918 1 . SER 367 367 50918 1 . ILE 368 368 50918 1 . VAL 369 369 50918 1 . HIS 370 370 50918 1 . ARG 371 371 50918 1 . LYS 372 372 50918 1 . CYS 373 373 50918 1 . PHE 374 374 50918 1 stop_ save_ save_entity_ATP _Entity.Sf_category entity _Entity.Sf_framecode entity_ATP _Entity.Entry_ID 50918 _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 50918 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 50918 2 ATP 'Three letter code' 50918 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 50918 2 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 50918 _Entity.ID 3 _Entity.BMRB_code CA _Entity.Name entity_CA _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _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 'CALCIUM ION' BMRB 50918 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 50918 3 CA 'Three letter code' 50918 3 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 CA $chem_comp_CA 50918 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50918 _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 . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . 50918 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50918 _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' 'Pichia pastoris' . . . Pichia pastoris . . . plasmid . . pPICZ . . . 50918 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 50918 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 no _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 50918 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 50918 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 50918 ATP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 50918 ATP ZKHQWZAMYRWXGA-KQYNXXCUSA-N InChIKey InChI 1.03 50918 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 50918 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 50918 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 50918 ATP "adenosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 50918 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 N N . . . . 46.107 . 45.182 . 56.950 . 1.200 -0.226 -6.850 1 . 50918 ATP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 45.779 . 46.330 . 56.052 . 1.740 1.140 -6.672 2 . 50918 ATP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 47.382 . 44.497 . 56.626 . 2.123 -1.036 -7.891 3 . 50918 ATP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 45.972 . 45.530 . 58.375 . -0.302 -0.139 -7.421 4 . 50918 ATP PB PB PB PB . P . . R 0 . . . 1 N N . . . . 43.911 . 43.740 . 55.655 . 0.255 -0.130 -4.446 5 . 50918 ATP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 42.975 . 42.722 . 55.986 . 0.810 1.234 -4.304 6 . 50918 ATP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 43.603 . 44.767 . 54.678 . -1.231 -0.044 -5.057 7 . 50918 ATP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 45.041 . 44.015 . 56.738 . 1.192 -0.990 -5.433 8 . 50918 ATP PA PA PA PA . P . . R 0 . . . 1 N N . . . . 45.228 . 42.669 . 53.257 . -0.745 0.068 -2.071 9 . 50918 ATP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 46.380 . 43.396 . 52.788 . -2.097 0.143 -2.669 10 . 50918 ATP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 44.183 . 42.190 . 52.351 . -0.125 1.549 -1.957 11 . 50918 ATP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 44.917 . 42.716 . 54.789 . 0.203 -0.840 -3.002 12 . 50918 ATP O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 46.172 . 41.568 . 53.302 . -0.844 -0.587 -0.604 13 . 50918 ATP C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 46.609 . 40.422 . 53.542 . -1.694 0.260 0.170 14 . 50918 ATP C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 46.520 . 38.989 . 53.364 . -1.831 -0.309 1.584 15 . 50918 ATP O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 46.785 . 38.908 . 51.948 . -0.542 -0.355 2.234 16 . 50918 ATP C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 47.808 . 38.874 . 54.112 . -2.683 0.630 2.465 17 . 50918 ATP O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 47.713 . 38.357 . 55.423 . -4.033 0.165 2.534 18 . 50918 ATP C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 48.719 . 38.116 . 53.139 . -2.011 0.555 3.856 19 . 50918 ATP O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 48.632 . 36.737 . 53.425 . -2.926 0.043 4.827 20 . 50918 ATP C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 48.133 . 38.409 . 51.721 . -0.830 -0.418 3.647 21 . 50918 ATP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 48.846 . 39.464 . 50.986 . 0.332 0.015 4.425 22 . 50918 ATP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 48.616 . 40.842 . 50.945 . 1.302 0.879 4.012 23 . 50918 ATP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 49.425 . 41.489 . 50.165 . 2.184 1.042 4.955 24 . 50918 ATP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 50.232 . 40.470 . 49.664 . 1.833 0.300 6.033 25 . 50918 ATP C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 51.308 . 40.466 . 48.731 . 2.391 0.077 7.303 26 . 50918 ATP N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 51.721 . 41.568 . 48.129 . 3.564 0.706 7.681 27 . 50918 ATP N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 51.912 . 39.274 . 48.447 . 1.763 -0.747 8.135 28 . 50918 ATP C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 51.493 . 38.151 . 49.029 . 0.644 -1.352 7.783 29 . 50918 ATP N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 50.491 . 38.016 . 49.900 . 0.088 -1.178 6.602 30 . 50918 ATP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 49.892 . 39.253 . 50.171 . 0.644 -0.371 5.704 31 . 50918 ATP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 N N . . . . 47.590 . 43.767 . 57.197 . 2.100 -0.546 -8.725 32 . 50918 ATP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 N N . . . . 46.180 . 44.800 . 58.946 . -0.616 -1.048 -7.522 33 . 50918 ATP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 N N . . . . 44.228 . 45.447 . 54.456 . -1.554 -0.952 -5.132 34 . 50918 ATP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 43.423 . 41.710 . 52.660 . 0.752 1.455 -1.563 35 . 50918 ATP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 47.666 . 40.570 . 53.221 . -2.678 0.312 -0.296 36 . 50918 ATP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 46.587 . 40.459 . 54.656 . -1.263 1.259 0.221 37 . 50918 ATP H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 45.665 . 38.327 . 53.639 . -2.275 -1.304 1.550 38 . 50918 ATP H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 48.234 . 39.870 . 54.375 . -2.651 1.649 2.078 39 . 50918 ATP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 48.532 . 38.283 . 55.898 . -4.515 0.788 3.094 40 . 50918 ATP H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 49.788 . 38.422 . 53.212 . -1.646 1.537 4.157 41 . 50918 ATP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 49.196 . 36.267 . 52.822 . -3.667 0.662 4.867 42 . 50918 ATP H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 48.203 . 37.474 . 51.117 . -1.119 -1.430 3.931 43 . 50918 ATP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 47.836 . 41.390 . 51.499 . 1.334 1.357 3.044 44 . 50918 ATP HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 N N . . . . 52.491 . 41.565 . 47.460 . 3.938 0.548 8.562 45 . 50918 ATP HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 N N . . . . 51.940 . 42.252 . 48.852 . 4.015 1.303 7.064 46 . 50918 ATP H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 52.036 . 37.229 . 48.759 . 0.166 -2.014 8.490 47 . 50918 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 N N 1 . 50918 ATP 2 . SING PG O2G N N 2 . 50918 ATP 3 . SING PG O3G N N 3 . 50918 ATP 4 . SING PG O3B N N 4 . 50918 ATP 5 . SING O2G HOG2 N N 5 . 50918 ATP 6 . SING O3G HOG3 N N 6 . 50918 ATP 7 . DOUB PB O1B N N 7 . 50918 ATP 8 . SING PB O2B N N 8 . 50918 ATP 9 . SING PB O3B N N 9 . 50918 ATP 10 . SING PB O3A N N 10 . 50918 ATP 11 . SING O2B HOB2 N N 11 . 50918 ATP 12 . DOUB PA O1A N N 12 . 50918 ATP 13 . SING PA O2A N N 13 . 50918 ATP 14 . SING PA O3A N N 14 . 50918 ATP 15 . SING PA O5' N N 15 . 50918 ATP 16 . SING O2A HOA2 N N 16 . 50918 ATP 17 . SING O5' C5' N N 17 . 50918 ATP 18 . SING C5' C4' N N 18 . 50918 ATP 19 . SING C5' H5'1 N N 19 . 50918 ATP 20 . SING C5' H5'2 N N 20 . 50918 ATP 21 . SING C4' O4' N N 21 . 50918 ATP 22 . SING C4' C3' N N 22 . 50918 ATP 23 . SING C4' H4' N N 23 . 50918 ATP 24 . SING O4' C1' N N 24 . 50918 ATP 25 . SING C3' O3' N N 25 . 50918 ATP 26 . SING C3' C2' N N 26 . 50918 ATP 27 . SING C3' H3' N N 27 . 50918 ATP 28 . SING O3' HO3' N N 28 . 50918 ATP 29 . SING C2' O2' N N 29 . 50918 ATP 30 . SING C2' C1' N N 30 . 50918 ATP 31 . SING C2' H2' N N 31 . 50918 ATP 32 . SING O2' HO2' N N 32 . 50918 ATP 33 . SING C1' N9 N N 33 . 50918 ATP 34 . SING C1' H1' N N 34 . 50918 ATP 35 . SING N9 C8 Y N 35 . 50918 ATP 36 . SING N9 C4 Y N 36 . 50918 ATP 37 . DOUB C8 N7 Y N 37 . 50918 ATP 38 . SING C8 H8 N N 38 . 50918 ATP 39 . SING N7 C5 Y N 39 . 50918 ATP 40 . SING C5 C6 Y N 40 . 50918 ATP 41 . DOUB C5 C4 Y N 41 . 50918 ATP 42 . SING C6 N6 N N 42 . 50918 ATP 43 . DOUB C6 N1 Y N 43 . 50918 ATP 44 . SING N6 HN61 N N 44 . 50918 ATP 45 . SING N6 HN62 N N 45 . 50918 ATP 46 . SING N1 C2 Y N 46 . 50918 ATP 47 . DOUB C2 N3 Y N 47 . 50918 ATP 48 . SING C2 H2 N N 48 . 50918 ATP 49 . SING N3 C4 Y N 49 . 50918 ATP stop_ save_ save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 50918 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag no _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 . _Chem_comp.Processing_site RCSB _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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 50918 CA InChI=1S/Ca/q+2 InChI InChI 1.03 50918 CA [Ca++] SMILES CACTVS 3.341 50918 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 50918 CA [Ca+2] SMILES ACDLabs 10.04 50918 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 50918 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50918 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 50918 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50918 CA 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 CA CA CA CA . CA . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50918 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50918 _Sample.ID 1 _Sample.Name Actin _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 ACTIN '[U-2H]; [d1-methyl-13C, 1H-Ile]' . . 1 $entity_1 . . 100 . . uM . . . . 50918 1 2 ATP 'natural abundance' . . . . . . 0.2 . . mM . . . . 50918 1 3 'HEPES (pH 7.0)' 'natural abundance' . . . . . . 10 . . mM . . . . 50918 1 4 'CALCIUM CHLORIDE' 'natural abundance' . . . . . . 0.2 . . mM . . . . 50918 1 5 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50918 1 6 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 50918 1 7 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 50918 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 50918 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'G-actin NMR buffer' _Sample_condition_list.Details '10 mM HEPES (pH 7.0), 50 mM KCl, 0.2 mM CaCl2, 0.2 mM ATP, 1 mM TCEP, 1 mM NaN3.' 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 pH 7.0 . pH 50918 1 temperature 298 . K 50918 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50918 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version 10.1 _Software.DOI . _Software.Details ; Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A (1995) NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J Biomol NMR 6:277-293. ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50918 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50918 _Software.ID 2 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.4.2 _Software.DOI . _Software.Details ; Vranken WF, Boucher W, Stevens TJ, Fogh RH, Pajon A, Llinas M, Ulrich EL, Markley JL, Ionides J, Laue ED. Proteins. 2005 Jun 1;59(4):687-96. ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50918 2 'peak picking' . 50918 2 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 50918 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Agilent _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50918 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50918 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 50918 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Proton_13C _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 na 'methyl carbon' . . . . ppm 15.0832914 na indirect 0.251449530 . . . . . 50918 1 H 1 water protons . . . . ppm 4.72792 na direct 1 . . . . . 50918 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 50918 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Ile_delta_methyl_Chemical_shift_assignment _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-13C HMQC' . . . 50918 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 1 $software_1 . . 50918 1 2 $software_2 . . 50918 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 33 33 ILE HD11 H 1 0.436 . . . . . . . . 34 I QD1 . 50918 1 2 . 1 . 1 33 33 ILE HD12 H 1 0.436 . . . . . . . . 34 I QD1 . 50918 1 3 . 1 . 1 33 33 ILE HD13 H 1 0.436 . . . . . . . . 34 I QD1 . 50918 1 4 . 1 . 1 33 33 ILE CD1 C 13 14.027 . . . . . . . . 34 I CD1 . 50918 1 5 . 1 . 1 63 63 ILE HD11 H 1 0.649 . . . . . . . . 64 I QD1 . 50918 1 6 . 1 . 1 63 63 ILE HD12 H 1 0.649 . . . . . . . . 64 I QD1 . 50918 1 7 . 1 . 1 63 63 ILE HD13 H 1 0.649 . . . . . . . . 64 I QD1 . 50918 1 8 . 1 . 1 63 63 ILE CD1 C 13 13.876 . . . . . . . . 64 I CD1 . 50918 1 9 . 1 . 1 70 70 ILE HD11 H 1 0.287 . . . . . . . . 71 I QD1 . 50918 1 10 . 1 . 1 70 70 ILE HD12 H 1 0.287 . . . . . . . . 71 I QD1 . 50918 1 11 . 1 . 1 70 70 ILE HD13 H 1 0.287 . . . . . . . . 71 I QD1 . 50918 1 12 . 1 . 1 70 70 ILE CD1 C 13 13.960 . . . . . . . . 71 I CD1 . 50918 1 13 . 1 . 1 74 74 ILE HD11 H 1 0.740 . . . . . . . . 75 I QD1 . 50918 1 14 . 1 . 1 74 74 ILE HD12 H 1 0.740 . . . . . . . . 75 I QD1 . 50918 1 15 . 1 . 1 74 74 ILE HD13 H 1 0.740 . . . . . . . . 75 I QD1 . 50918 1 16 . 1 . 1 74 74 ILE CD1 C 13 10.910 . . . . . . . . 75 I CD1 . 50918 1 17 . 1 . 1 84 84 ILE HD11 H 1 0.481 . . . . . . . . 85 I QD1 . 50918 1 18 . 1 . 1 84 84 ILE HD12 H 1 0.481 . . . . . . . . 85 I QD1 . 50918 1 19 . 1 . 1 84 84 ILE HD13 H 1 0.481 . . . . . . . . 85 I QD1 . 50918 1 20 . 1 . 1 84 84 ILE CD1 C 13 12.156 . . . . . . . . 85 I CD1 . 50918 1 21 . 1 . 1 121 121 ILE HD11 H 1 1.079 . . . . . . . . 122 I QD1 . 50918 1 22 . 1 . 1 121 121 ILE HD12 H 1 1.079 . . . . . . . . 122 I QD1 . 50918 1 23 . 1 . 1 121 121 ILE HD13 H 1 1.079 . . . . . . . . 122 I QD1 . 50918 1 24 . 1 . 1 121 121 ILE CD1 C 13 16.376 . . . . . . . . 122 I CD1 . 50918 1 25 . 1 . 1 150 150 ILE HD11 H 1 0.702 . . . . . . . . 151 I QD1 . 50918 1 26 . 1 . 1 150 150 ILE HD12 H 1 0.702 . . . . . . . . 151 I QD1 . 50918 1 27 . 1 . 1 150 150 ILE HD13 H 1 0.702 . . . . . . . . 151 I QD1 . 50918 1 28 . 1 . 1 150 150 ILE CD1 C 13 16.643 . . . . . . . . 151 I CD1 . 50918 1 29 . 1 . 1 164 164 ILE HD11 H 1 0.476 . . . . . . . . 165 I QD1 . 50918 1 30 . 1 . 1 164 164 ILE HD12 H 1 0.476 . . . . . . . . 165 I QD1 . 50918 1 31 . 1 . 1 164 164 ILE HD13 H 1 0.476 . . . . . . . . 165 I QD1 . 50918 1 32 . 1 . 1 164 164 ILE CD1 C 13 16.266 . . . . . . . . 165 I CD1 . 50918 1 33 . 1 . 1 174 174 ILE HD11 H 1 0.671 . . . . . . . . 175 I QD1 . 50918 1 34 . 1 . 1 174 174 ILE HD12 H 1 0.671 . . . . . . . . 175 I QD1 . 50918 1 35 . 1 . 1 174 174 ILE HD13 H 1 0.671 . . . . . . . . 175 I QD1 . 50918 1 36 . 1 . 1 174 174 ILE CD1 C 13 14.292 . . . . . . . . 175 I CD1 . 50918 1 37 . 1 . 1 191 191 ILE HD11 H 1 0.129 . . . . . . . . 192 I QD1 . 50918 1 38 . 1 . 1 191 191 ILE HD12 H 1 0.129 . . . . . . . . 192 I QD1 . 50918 1 39 . 1 . 1 191 191 ILE HD13 H 1 0.129 . . . . . . . . 192 I QD1 . 50918 1 40 . 1 . 1 191 191 ILE CD1 C 13 13.212 . . . . . . . . 192 I CD1 . 50918 1 41 . 1 . 1 207 207 ILE HD11 H 1 0.820 . . . . . . . . 208 I QD1 . 50918 1 42 . 1 . 1 207 207 ILE HD12 H 1 0.820 . . . . . . . . 208 I QD1 . 50918 1 43 . 1 . 1 207 207 ILE HD13 H 1 0.820 . . . . . . . . 208 I QD1 . 50918 1 44 . 1 . 1 207 207 ILE CD1 C 13 12.936 . . . . . . . . 208 I CD1 . 50918 1 45 . 1 . 1 211 211 ILE HD11 H 1 -0.014 . . . . . . . . 212 I QD1 . 50918 1 46 . 1 . 1 211 211 ILE HD12 H 1 -0.014 . . . . . . . . 212 I QD1 . 50918 1 47 . 1 . 1 211 211 ILE HD13 H 1 -0.014 . . . . . . . . 212 I QD1 . 50918 1 48 . 1 . 1 211 211 ILE CD1 C 13 13.733 . . . . . . . . 212 I CD1 . 50918 1 49 . 1 . 1 247 247 ILE HD11 H 1 0.359 . . . . . . . . 248 I QD1 . 50918 1 50 . 1 . 1 247 247 ILE HD12 H 1 0.359 . . . . . . . . 248 I QD1 . 50918 1 51 . 1 . 1 247 247 ILE HD13 H 1 0.359 . . . . . . . . 248 I QD1 . 50918 1 52 . 1 . 1 247 247 ILE CD1 C 13 13.501 . . . . . . . . 248 I CD1 . 50918 1 53 . 1 . 1 249 249 ILE HD11 H 1 0.460 . . . . . . . . 250 I QD1 . 50918 1 54 . 1 . 1 249 249 ILE HD12 H 1 0.460 . . . . . . . . 250 I QD1 . 50918 1 55 . 1 . 1 249 249 ILE HD13 H 1 0.460 . . . . . . . . 250 I QD1 . 50918 1 56 . 1 . 1 249 249 ILE CD1 C 13 13.418 . . . . . . . . 250 I CD1 . 50918 1 57 . 1 . 1 273 273 ILE HD11 H 1 0.340 . . . . . . . . 274 I QD1 . 50918 1 58 . 1 . 1 273 273 ILE HD12 H 1 0.340 . . . . . . . . 274 I QD1 . 50918 1 59 . 1 . 1 273 273 ILE HD13 H 1 0.340 . . . . . . . . 274 I QD1 . 50918 1 60 . 1 . 1 273 273 ILE CD1 C 13 13.724 . . . . . . . . 274 I CD1 . 50918 1 61 . 1 . 1 281 281 ILE HD11 H 1 0.067 . . . . . . . . 282 I QD1 . 50918 1 62 . 1 . 1 281 281 ILE HD12 H 1 0.067 . . . . . . . . 282 I QD1 . 50918 1 63 . 1 . 1 281 281 ILE HD13 H 1 0.067 . . . . . . . . 282 I QD1 . 50918 1 64 . 1 . 1 281 281 ILE CD1 C 13 13.111 . . . . . . . . 282 I CD1 . 50918 1 65 . 1 . 1 288 288 ILE HD11 H 1 0.466 . . . . . . . . 289 I QD1 . 50918 1 66 . 1 . 1 288 288 ILE HD12 H 1 0.466 . . . . . . . . 289 I QD1 . 50918 1 67 . 1 . 1 288 288 ILE HD13 H 1 0.466 . . . . . . . . 289 I QD1 . 50918 1 68 . 1 . 1 288 288 ILE CD1 C 13 14.491 . . . . . . . . 289 I CD1 . 50918 1 69 . 1 . 1 316 316 ILE HD11 H 1 0.879 . . . . . . . . 317 I QD1 . 50918 1 70 . 1 . 1 316 316 ILE HD12 H 1 0.879 . . . . . . . . 317 I QD1 . 50918 1 71 . 1 . 1 316 316 ILE HD13 H 1 0.879 . . . . . . . . 317 I QD1 . 50918 1 72 . 1 . 1 316 316 ILE CD1 C 13 12.108 . . . . . . . . 317 I CD1 . 50918 1 73 . 1 . 1 326 326 ILE HD11 H 1 0.331 . . . . . . . . 327 I QD1 . 50918 1 74 . 1 . 1 326 326 ILE HD12 H 1 0.331 . . . . . . . . 327 I QD1 . 50918 1 75 . 1 . 1 326 326 ILE HD13 H 1 0.331 . . . . . . . . 327 I QD1 . 50918 1 76 . 1 . 1 326 326 ILE CD1 C 13 13.292 . . . . . . . . 327 I CD1 . 50918 1 77 . 1 . 1 328 328 ILE HD11 H 1 0.575 . . . . . . . . 329 I QD1 . 50918 1 78 . 1 . 1 328 328 ILE HD12 H 1 0.575 . . . . . . . . 329 I QD1 . 50918 1 79 . 1 . 1 328 328 ILE HD13 H 1 0.575 . . . . . . . . 329 I QD1 . 50918 1 80 . 1 . 1 328 328 ILE CD1 C 13 9.547 . . . . . . . . 329 I CD1 . 50918 1 81 . 1 . 1 329 329 ILE HD11 H 1 0.673 . . . . . . . . 330 I QD1 . 50918 1 82 . 1 . 1 329 329 ILE HD12 H 1 0.673 . . . . . . . . 330 I QD1 . 50918 1 83 . 1 . 1 329 329 ILE HD13 H 1 0.673 . . . . . . . . 330 I QD1 . 50918 1 84 . 1 . 1 329 329 ILE CD1 C 13 13.685 . . . . . . . . 330 I CD1 . 50918 1 85 . 1 . 1 340 340 ILE HD11 H 1 0.904 . . . . . . . . 341 I QD1 . 50918 1 86 . 1 . 1 340 340 ILE HD12 H 1 0.904 . . . . . . . . 341 I QD1 . 50918 1 87 . 1 . 1 340 340 ILE HD13 H 1 0.904 . . . . . . . . 341 I QD1 . 50918 1 88 . 1 . 1 340 340 ILE CD1 C 13 14.352 . . . . . . . . 341 I CD1 . 50918 1 89 . 1 . 1 344 344 ILE HD11 H 1 0.626 . . . . . . . . 345 I QD1 . 50918 1 90 . 1 . 1 344 344 ILE HD12 H 1 0.626 . . . . . . . . 345 I QD1 . 50918 1 91 . 1 . 1 344 344 ILE HD13 H 1 0.626 . . . . . . . . 345 I QD1 . 50918 1 92 . 1 . 1 344 344 ILE CD1 C 13 14.412 . . . . . . . . 345 I CD1 . 50918 1 93 . 1 . 1 356 356 ILE HD11 H 1 0.964 . . . . . . . . 357 I QD1 . 50918 1 94 . 1 . 1 356 356 ILE HD12 H 1 0.964 . . . . . . . . 357 I QD1 . 50918 1 95 . 1 . 1 356 356 ILE HD13 H 1 0.964 . . . . . . . . 357 I QD1 . 50918 1 96 . 1 . 1 356 356 ILE CD1 C 13 15.271 . . . . . . . . 357 I CD1 . 50918 1 stop_ save_