data_27434 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27434 _Entry.Title ; 1H chemical shift assignment of the Interfacial contact of phycocyanobilin chromophore in the plant phytochrome A in its Pfr state. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-26 _Entry.Accession_date 2018-03-26 _Entry.Last_release_date 2018-03-26 _Entry.Original_release_date 2018-03-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Chen Song . . . . 27434 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27434 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 106 27434 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-05-22 . original BMRB . 27434 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27434 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29740459 _Citation.Full_citation . _Citation.Title ; 3D Structures of Plant Phytochrome A as Pr and Pfr From Solid-State NMR: Implications for Molecular Function ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front. Plant Sci.' _Citation.Journal_name_full 'Frontiers in plant science' _Citation.Journal_volume 9 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1664-462X _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 498 _Citation.Page_last 498 _Citation.Year 2018 _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 Chen Song C. . . . 27434 1 2 'Maria Andrea' Mroginski M. A. . . 27434 1 3 Christina Lang C. . . . 27434 1 4 Jakub Kopycki J. . . . 27434 1 5 Wolfgang Gartner W. . . . 27434 1 6 Jorg Matysik J. . . . 27434 1 7 Jon Hughes J. . . . 27434 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27434 _Assembly.ID 1 _Assembly.Name 'oat phyA3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'oat phyA3' 1 $oat_phyA3 A . yes native no no . . . 27434 1 2 PCB 2 $entity_PCB A . no native no no . . . 27434 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_oat_phyA3 _Entity.Sf_category entity _Entity.Sf_framecode oat_phyA3 _Entity.Entry_ID 27434 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name oat_phyA3 _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 ; SEKVIAYLQXIQKGKLIQTF GCLLALDEKSFNVIAFSENA PEMLTTVSXAVPSVDDPPRL GIGTNVRSLFSDQGATALXK ALGFADVSLLNPILVQCKTS GKPFYAIVXRATGCLVVDFE PVKPTEFPATAAGALQSYKL AAKAISKIQSLPGGSMEVLC NTVVKEVFDLTGYDRVMAYK FXEDDXGEVFSEITKPGLEP YLGLXYPATDIPQAARLLFM KNKVRMICDCRARSIKVIEA EALPFDISLCGSALRAPXSC XLQYMENMNSIASLVMAVVV NENEEDDEAESEQPAQQQKK KKLWGLLVCXXESPRYVPFP LRYACEFLAQVFAVXVNREF ELEKQLREKNILKMQTMLSD MLFREASPLTIVSGTPNIMD LVKCDGAALLYGGKVWRLRN APTESQIXDIAFWLSDVXRD STGLSTDSLXDAGYPGAAAL GDMICGMAVAKINSKDILFW FRSXTAAEIRWGGAKNDPSD MDDSRRMXPRLSFKAFLEVV KMKSLPWSDYEMDAIXSLQL ILRGTLN ; _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 527 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _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 63 SER . 27434 1 2 64 GLU . 27434 1 3 65 LYS . 27434 1 4 66 VAL . 27434 1 5 67 ILE . 27434 1 6 68 ALA . 27434 1 7 69 TYR . 27434 1 8 70 LEU . 27434 1 9 71 GLN . 27434 1 10 72 HSE . 27434 1 11 73 ILE . 27434 1 12 74 GLN . 27434 1 13 75 LYS . 27434 1 14 76 GLY . 27434 1 15 77 LYS . 27434 1 16 78 LEU . 27434 1 17 79 ILE . 27434 1 18 80 GLN . 27434 1 19 81 THR . 27434 1 20 82 PHE . 27434 1 21 83 GLY . 27434 1 22 84 CYS . 27434 1 23 85 LEU . 27434 1 24 86 LEU . 27434 1 25 87 ALA . 27434 1 26 88 LEU . 27434 1 27 89 ASP . 27434 1 28 90 GLU . 27434 1 29 91 LYS . 27434 1 30 92 SER . 27434 1 31 93 PHE . 27434 1 32 94 ASN . 27434 1 33 95 VAL . 27434 1 34 96 ILE . 27434 1 35 97 ALA . 27434 1 36 98 PHE . 27434 1 37 99 SER . 27434 1 38 100 GLU . 27434 1 39 101 ASN . 27434 1 40 102 ALA . 27434 1 41 103 PRO . 27434 1 42 104 GLU . 27434 1 43 105 MET . 27434 1 44 106 LEU . 27434 1 45 107 THR . 27434 1 46 108 THR . 27434 1 47 109 VAL . 27434 1 48 110 SER . 27434 1 49 111 HSD . 27434 1 50 112 ALA . 27434 1 51 113 VAL . 27434 1 52 114 PRO . 27434 1 53 115 SER . 27434 1 54 116 VAL . 27434 1 55 117 ASP . 27434 1 56 118 ASP . 27434 1 57 119 PRO . 27434 1 58 120 PRO . 27434 1 59 121 ARG . 27434 1 60 122 LEU . 27434 1 61 123 GLY . 27434 1 62 124 ILE . 27434 1 63 125 GLY . 27434 1 64 126 THR . 27434 1 65 127 ASN . 27434 1 66 128 VAL . 27434 1 67 129 ARG . 27434 1 68 130 SER . 27434 1 69 131 LEU . 27434 1 70 132 PHE . 27434 1 71 133 SER . 27434 1 72 134 ASP . 27434 1 73 135 GLN . 27434 1 74 136 GLY . 27434 1 75 137 ALA . 27434 1 76 138 THR . 27434 1 77 139 ALA . 27434 1 78 140 LEU . 27434 1 79 141 HSD . 27434 1 80 142 LYS . 27434 1 81 143 ALA . 27434 1 82 144 LEU . 27434 1 83 145 GLY . 27434 1 84 146 PHE . 27434 1 85 147 ALA . 27434 1 86 148 ASP . 27434 1 87 149 VAL . 27434 1 88 150 SER . 27434 1 89 151 LEU . 27434 1 90 152 LEU . 27434 1 91 153 ASN . 27434 1 92 154 PRO . 27434 1 93 155 ILE . 27434 1 94 156 LEU . 27434 1 95 157 VAL . 27434 1 96 158 GLN . 27434 1 97 159 CYS . 27434 1 98 160 LYS . 27434 1 99 161 THR . 27434 1 100 162 SER . 27434 1 101 163 GLY . 27434 1 102 164 LYS . 27434 1 103 165 PRO . 27434 1 104 166 PHE . 27434 1 105 167 TYR . 27434 1 106 168 ALA . 27434 1 107 169 ILE . 27434 1 108 170 VAL . 27434 1 109 171 HSD . 27434 1 110 172 ARG . 27434 1 111 173 ALA . 27434 1 112 174 THR . 27434 1 113 175 GLY . 27434 1 114 176 CYS . 27434 1 115 177 LEU . 27434 1 116 178 VAL . 27434 1 117 179 VAL . 27434 1 118 180 ASP . 27434 1 119 181 PHE . 27434 1 120 182 GLU . 27434 1 121 183 PRO . 27434 1 122 184 VAL . 27434 1 123 185 LYS . 27434 1 124 186 PRO . 27434 1 125 187 THR . 27434 1 126 188 GLU . 27434 1 127 189 PHE . 27434 1 128 190 PRO . 27434 1 129 191 ALA . 27434 1 130 192 THR . 27434 1 131 193 ALA . 27434 1 132 194 ALA . 27434 1 133 195 GLY . 27434 1 134 196 ALA . 27434 1 135 197 LEU . 27434 1 136 198 GLN . 27434 1 137 199 SER . 27434 1 138 200 TYR . 27434 1 139 201 LYS . 27434 1 140 202 LEU . 27434 1 141 203 ALA . 27434 1 142 204 ALA . 27434 1 143 205 LYS . 27434 1 144 206 ALA . 27434 1 145 207 ILE . 27434 1 146 208 SER . 27434 1 147 209 LYS . 27434 1 148 210 ILE . 27434 1 149 211 GLN . 27434 1 150 212 SER . 27434 1 151 213 LEU . 27434 1 152 214 PRO . 27434 1 153 215 GLY . 27434 1 154 216 GLY . 27434 1 155 217 SER . 27434 1 156 218 MET . 27434 1 157 219 GLU . 27434 1 158 220 VAL . 27434 1 159 221 LEU . 27434 1 160 222 CYS . 27434 1 161 223 ASN . 27434 1 162 224 THR . 27434 1 163 225 VAL . 27434 1 164 226 VAL . 27434 1 165 227 LYS . 27434 1 166 228 GLU . 27434 1 167 229 VAL . 27434 1 168 230 PHE . 27434 1 169 231 ASP . 27434 1 170 232 LEU . 27434 1 171 233 THR . 27434 1 172 234 GLY . 27434 1 173 235 TYR . 27434 1 174 236 ASP . 27434 1 175 237 ARG . 27434 1 176 238 VAL . 27434 1 177 239 MET . 27434 1 178 240 ALA . 27434 1 179 241 TYR . 27434 1 180 242 LYS . 27434 1 181 243 PHE . 27434 1 182 244 HSD . 27434 1 183 245 GLU . 27434 1 184 246 ASP . 27434 1 185 247 ASP . 27434 1 186 248 HSD . 27434 1 187 249 GLY . 27434 1 188 250 GLU . 27434 1 189 251 VAL . 27434 1 190 252 PHE . 27434 1 191 253 SER . 27434 1 192 254 GLU . 27434 1 193 255 ILE . 27434 1 194 256 THR . 27434 1 195 257 LYS . 27434 1 196 258 PRO . 27434 1 197 259 GLY . 27434 1 198 260 LEU . 27434 1 199 261 GLU . 27434 1 200 262 PRO . 27434 1 201 263 TYR . 27434 1 202 264 LEU . 27434 1 203 265 GLY . 27434 1 204 266 LEU . 27434 1 205 267 HSD . 27434 1 206 268 TYR . 27434 1 207 269 PRO . 27434 1 208 270 ALA . 27434 1 209 271 THR . 27434 1 210 272 ASP . 27434 1 211 273 ILE . 27434 1 212 274 PRO . 27434 1 213 275 GLN . 27434 1 214 276 ALA . 27434 1 215 277 ALA . 27434 1 216 278 ARG . 27434 1 217 279 LEU . 27434 1 218 280 LEU . 27434 1 219 281 PHE . 27434 1 220 282 MET . 27434 1 221 283 LYS . 27434 1 222 284 ASN . 27434 1 223 285 LYS . 27434 1 224 286 VAL . 27434 1 225 287 ARG . 27434 1 226 288 MET . 27434 1 227 289 ILE . 27434 1 228 290 CYS . 27434 1 229 291 ASP . 27434 1 230 292 CYS . 27434 1 231 293 ARG . 27434 1 232 294 ALA . 27434 1 233 295 ARG . 27434 1 234 296 SER . 27434 1 235 297 ILE . 27434 1 236 298 LYS . 27434 1 237 299 VAL . 27434 1 238 300 ILE . 27434 1 239 301 GLU . 27434 1 240 302 ALA . 27434 1 241 303 GLU . 27434 1 242 304 ALA . 27434 1 243 305 LEU . 27434 1 244 306 PRO . 27434 1 245 307 PHE . 27434 1 246 308 ASP . 27434 1 247 309 ILE . 27434 1 248 310 SER . 27434 1 249 311 LEU . 27434 1 250 312 CYS . 27434 1 251 313 GLY . 27434 1 252 314 SER . 27434 1 253 315 ALA . 27434 1 254 316 LEU . 27434 1 255 317 ARG . 27434 1 256 318 ALA . 27434 1 257 319 PRO . 27434 1 258 320 HSE . 27434 1 259 321 SER . 27434 1 260 322 CYS . 27434 1 261 323 HSE . 27434 1 262 324 LEU . 27434 1 263 325 GLN . 27434 1 264 326 TYR . 27434 1 265 327 MET . 27434 1 266 328 GLU . 27434 1 267 329 ASN . 27434 1 268 330 MET . 27434 1 269 331 ASN . 27434 1 270 332 SER . 27434 1 271 333 ILE . 27434 1 272 334 ALA . 27434 1 273 335 SER . 27434 1 274 336 LEU . 27434 1 275 337 VAL . 27434 1 276 338 MET . 27434 1 277 339 ALA . 27434 1 278 340 VAL . 27434 1 279 341 VAL . 27434 1 280 342 VAL . 27434 1 281 343 ASN . 27434 1 282 344 GLU . 27434 1 283 345 ASN . 27434 1 284 346 GLU . 27434 1 285 347 GLU . 27434 1 286 348 ASP . 27434 1 287 349 ASP . 27434 1 288 350 GLU . 27434 1 289 351 ALA . 27434 1 290 352 GLU . 27434 1 291 353 SER . 27434 1 292 354 GLU . 27434 1 293 355 GLN . 27434 1 294 356 PRO . 27434 1 295 357 ALA . 27434 1 296 358 GLN . 27434 1 297 359 GLN . 27434 1 298 360 GLN . 27434 1 299 361 LYS . 27434 1 300 362 LYS . 27434 1 301 363 LYS . 27434 1 302 364 LYS . 27434 1 303 365 LEU . 27434 1 304 366 TRP . 27434 1 305 367 GLY . 27434 1 306 368 LEU . 27434 1 307 369 LEU . 27434 1 308 370 VAL . 27434 1 309 371 CYS . 27434 1 310 372 HSE . 27434 1 311 373 HSD . 27434 1 312 374 GLU . 27434 1 313 375 SER . 27434 1 314 376 PRO . 27434 1 315 377 ARG . 27434 1 316 378 TYR . 27434 1 317 379 VAL . 27434 1 318 380 PRO . 27434 1 319 381 PHE . 27434 1 320 382 PRO . 27434 1 321 383 LEU . 27434 1 322 384 ARG . 27434 1 323 385 TYR . 27434 1 324 386 ALA . 27434 1 325 387 CYS . 27434 1 326 388 GLU . 27434 1 327 389 PHE . 27434 1 328 390 LEU . 27434 1 329 391 ALA . 27434 1 330 392 GLN . 27434 1 331 393 VAL . 27434 1 332 394 PHE . 27434 1 333 395 ALA . 27434 1 334 396 VAL . 27434 1 335 397 HSD . 27434 1 336 398 VAL . 27434 1 337 399 ASN . 27434 1 338 400 ARG . 27434 1 339 401 GLU . 27434 1 340 402 PHE . 27434 1 341 403 GLU . 27434 1 342 404 LEU . 27434 1 343 405 GLU . 27434 1 344 406 LYS . 27434 1 345 407 GLN . 27434 1 346 408 LEU . 27434 1 347 409 ARG . 27434 1 348 410 GLU . 27434 1 349 411 LYS . 27434 1 350 412 ASN . 27434 1 351 413 ILE . 27434 1 352 414 LEU . 27434 1 353 415 LYS . 27434 1 354 416 MET . 27434 1 355 417 GLN . 27434 1 356 418 THR . 27434 1 357 419 MET . 27434 1 358 420 LEU . 27434 1 359 421 SER . 27434 1 360 422 ASP . 27434 1 361 423 MET . 27434 1 362 424 LEU . 27434 1 363 425 PHE . 27434 1 364 426 ARG . 27434 1 365 427 GLU . 27434 1 366 428 ALA . 27434 1 367 429 SER . 27434 1 368 430 PRO . 27434 1 369 431 LEU . 27434 1 370 432 THR . 27434 1 371 433 ILE . 27434 1 372 434 VAL . 27434 1 373 435 SER . 27434 1 374 436 GLY . 27434 1 375 437 THR . 27434 1 376 438 PRO . 27434 1 377 439 ASN . 27434 1 378 440 ILE . 27434 1 379 441 MET . 27434 1 380 442 ASP . 27434 1 381 443 LEU . 27434 1 382 444 VAL . 27434 1 383 445 LYS . 27434 1 384 446 CYS . 27434 1 385 447 ASP . 27434 1 386 448 GLY . 27434 1 387 449 ALA . 27434 1 388 450 ALA . 27434 1 389 451 LEU . 27434 1 390 452 LEU . 27434 1 391 453 TYR . 27434 1 392 454 GLY . 27434 1 393 455 GLY . 27434 1 394 456 LYS . 27434 1 395 457 VAL . 27434 1 396 458 TRP . 27434 1 397 459 ARG . 27434 1 398 460 LEU . 27434 1 399 461 ARG . 27434 1 400 462 ASN . 27434 1 401 463 ALA . 27434 1 402 464 PRO . 27434 1 403 465 THR . 27434 1 404 466 GLU . 27434 1 405 467 SER . 27434 1 406 468 GLN . 27434 1 407 469 ILE . 27434 1 408 470 HSD . 27434 1 409 471 ASP . 27434 1 410 472 ILE . 27434 1 411 473 ALA . 27434 1 412 474 PHE . 27434 1 413 475 TRP . 27434 1 414 476 LEU . 27434 1 415 477 SER . 27434 1 416 478 ASP . 27434 1 417 479 VAL . 27434 1 418 480 HSD . 27434 1 419 481 ARG . 27434 1 420 482 ASP . 27434 1 421 483 SER . 27434 1 422 484 THR . 27434 1 423 485 GLY . 27434 1 424 486 LEU . 27434 1 425 487 SER . 27434 1 426 488 THR . 27434 1 427 489 ASP . 27434 1 428 490 SER . 27434 1 429 491 LEU . 27434 1 430 492 HSD . 27434 1 431 493 ASP . 27434 1 432 494 ALA . 27434 1 433 495 GLY . 27434 1 434 496 TYR . 27434 1 435 497 PRO . 27434 1 436 498 GLY . 27434 1 437 499 ALA . 27434 1 438 500 ALA . 27434 1 439 501 ALA . 27434 1 440 502 LEU . 27434 1 441 503 GLY . 27434 1 442 504 ASP . 27434 1 443 505 MET . 27434 1 444 506 ILE . 27434 1 445 507 CYS . 27434 1 446 508 GLY . 27434 1 447 509 MET . 27434 1 448 510 ALA . 27434 1 449 511 VAL . 27434 1 450 512 ALA . 27434 1 451 513 LYS . 27434 1 452 514 ILE . 27434 1 453 515 ASN . 27434 1 454 516 SER . 27434 1 455 517 LYS . 27434 1 456 518 ASP . 27434 1 457 519 ILE . 27434 1 458 520 LEU . 27434 1 459 521 PHE . 27434 1 460 522 TRP . 27434 1 461 523 PHE . 27434 1 462 524 ARG . 27434 1 463 525 SER . 27434 1 464 526 HSD . 27434 1 465 527 THR . 27434 1 466 528 ALA . 27434 1 467 529 ALA . 27434 1 468 530 GLU . 27434 1 469 531 ILE . 27434 1 470 532 ARG . 27434 1 471 533 TRP . 27434 1 472 534 GLY . 27434 1 473 535 GLY . 27434 1 474 536 ALA . 27434 1 475 537 LYS . 27434 1 476 538 ASN . 27434 1 477 539 ASP . 27434 1 478 540 PRO . 27434 1 479 541 SER . 27434 1 480 542 ASP . 27434 1 481 543 MET . 27434 1 482 544 ASP . 27434 1 483 545 ASP . 27434 1 484 546 SER . 27434 1 485 547 ARG . 27434 1 486 548 ARG . 27434 1 487 549 MET . 27434 1 488 550 HSD . 27434 1 489 551 PRO . 27434 1 490 552 ARG . 27434 1 491 553 LEU . 27434 1 492 554 SER . 27434 1 493 555 PHE . 27434 1 494 556 LYS . 27434 1 495 557 ALA . 27434 1 496 558 PHE . 27434 1 497 559 LEU . 27434 1 498 560 GLU . 27434 1 499 561 VAL . 27434 1 500 562 VAL . 27434 1 501 563 LYS . 27434 1 502 564 MET . 27434 1 503 565 LYS . 27434 1 504 566 SER . 27434 1 505 567 LEU . 27434 1 506 568 PRO . 27434 1 507 569 TRP . 27434 1 508 570 SER . 27434 1 509 571 ASP . 27434 1 510 572 TYR . 27434 1 511 573 GLU . 27434 1 512 574 MET . 27434 1 513 575 ASP . 27434 1 514 576 ALA . 27434 1 515 577 ILE . 27434 1 516 578 HSD . 27434 1 517 579 SER . 27434 1 518 580 LEU . 27434 1 519 581 GLN . 27434 1 520 582 LEU . 27434 1 521 583 ILE . 27434 1 522 584 LEU . 27434 1 523 585 ARG . 27434 1 524 586 GLY . 27434 1 525 587 THR . 27434 1 526 588 LEU . 27434 1 527 589 ASN . 27434 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 . SER 1 1 27434 1 . GLU 2 2 27434 1 . LYS 3 3 27434 1 . VAL 4 4 27434 1 . ILE 5 5 27434 1 . ALA 6 6 27434 1 . TYR 7 7 27434 1 . LEU 8 8 27434 1 . GLN 9 9 27434 1 . HSE 10 10 27434 1 . ILE 11 11 27434 1 . GLN 12 12 27434 1 . LYS 13 13 27434 1 . GLY 14 14 27434 1 . LYS 15 15 27434 1 . LEU 16 16 27434 1 . ILE 17 17 27434 1 . GLN 18 18 27434 1 . THR 19 19 27434 1 . PHE 20 20 27434 1 . GLY 21 21 27434 1 . CYS 22 22 27434 1 . LEU 23 23 27434 1 . LEU 24 24 27434 1 . ALA 25 25 27434 1 . LEU 26 26 27434 1 . ASP 27 27 27434 1 . GLU 28 28 27434 1 . LYS 29 29 27434 1 . SER 30 30 27434 1 . PHE 31 31 27434 1 . ASN 32 32 27434 1 . VAL 33 33 27434 1 . ILE 34 34 27434 1 . ALA 35 35 27434 1 . PHE 36 36 27434 1 . SER 37 37 27434 1 . GLU 38 38 27434 1 . ASN 39 39 27434 1 . ALA 40 40 27434 1 . PRO 41 41 27434 1 . GLU 42 42 27434 1 . MET 43 43 27434 1 . LEU 44 44 27434 1 . THR 45 45 27434 1 . THR 46 46 27434 1 . VAL 47 47 27434 1 . SER 48 48 27434 1 . HSD 49 49 27434 1 . ALA 50 50 27434 1 . VAL 51 51 27434 1 . PRO 52 52 27434 1 . SER 53 53 27434 1 . VAL 54 54 27434 1 . ASP 55 55 27434 1 . ASP 56 56 27434 1 . PRO 57 57 27434 1 . PRO 58 58 27434 1 . ARG 59 59 27434 1 . LEU 60 60 27434 1 . GLY 61 61 27434 1 . ILE 62 62 27434 1 . GLY 63 63 27434 1 . THR 64 64 27434 1 . ASN 65 65 27434 1 . VAL 66 66 27434 1 . ARG 67 67 27434 1 . SER 68 68 27434 1 . LEU 69 69 27434 1 . PHE 70 70 27434 1 . SER 71 71 27434 1 . ASP 72 72 27434 1 . GLN 73 73 27434 1 . GLY 74 74 27434 1 . ALA 75 75 27434 1 . THR 76 76 27434 1 . ALA 77 77 27434 1 . LEU 78 78 27434 1 . HSD 79 79 27434 1 . LYS 80 80 27434 1 . ALA 81 81 27434 1 . LEU 82 82 27434 1 . GLY 83 83 27434 1 . PHE 84 84 27434 1 . ALA 85 85 27434 1 . ASP 86 86 27434 1 . VAL 87 87 27434 1 . SER 88 88 27434 1 . LEU 89 89 27434 1 . LEU 90 90 27434 1 . ASN 91 91 27434 1 . PRO 92 92 27434 1 . ILE 93 93 27434 1 . LEU 94 94 27434 1 . VAL 95 95 27434 1 . GLN 96 96 27434 1 . CYS 97 97 27434 1 . LYS 98 98 27434 1 . THR 99 99 27434 1 . SER 100 100 27434 1 . GLY 101 101 27434 1 . LYS 102 102 27434 1 . PRO 103 103 27434 1 . PHE 104 104 27434 1 . TYR 105 105 27434 1 . ALA 106 106 27434 1 . ILE 107 107 27434 1 . VAL 108 108 27434 1 . HSD 109 109 27434 1 . ARG 110 110 27434 1 . ALA 111 111 27434 1 . THR 112 112 27434 1 . GLY 113 113 27434 1 . CYS 114 114 27434 1 . LEU 115 115 27434 1 . VAL 116 116 27434 1 . VAL 117 117 27434 1 . ASP 118 118 27434 1 . PHE 119 119 27434 1 . GLU 120 120 27434 1 . PRO 121 121 27434 1 . VAL 122 122 27434 1 . LYS 123 123 27434 1 . PRO 124 124 27434 1 . THR 125 125 27434 1 . GLU 126 126 27434 1 . PHE 127 127 27434 1 . PRO 128 128 27434 1 . ALA 129 129 27434 1 . THR 130 130 27434 1 . ALA 131 131 27434 1 . ALA 132 132 27434 1 . GLY 133 133 27434 1 . ALA 134 134 27434 1 . LEU 135 135 27434 1 . GLN 136 136 27434 1 . SER 137 137 27434 1 . TYR 138 138 27434 1 . LYS 139 139 27434 1 . LEU 140 140 27434 1 . ALA 141 141 27434 1 . ALA 142 142 27434 1 . LYS 143 143 27434 1 . ALA 144 144 27434 1 . ILE 145 145 27434 1 . SER 146 146 27434 1 . LYS 147 147 27434 1 . ILE 148 148 27434 1 . GLN 149 149 27434 1 . SER 150 150 27434 1 . LEU 151 151 27434 1 . PRO 152 152 27434 1 . GLY 153 153 27434 1 . GLY 154 154 27434 1 . SER 155 155 27434 1 . MET 156 156 27434 1 . GLU 157 157 27434 1 . VAL 158 158 27434 1 . LEU 159 159 27434 1 . CYS 160 160 27434 1 . ASN 161 161 27434 1 . THR 162 162 27434 1 . VAL 163 163 27434 1 . VAL 164 164 27434 1 . LYS 165 165 27434 1 . GLU 166 166 27434 1 . VAL 167 167 27434 1 . PHE 168 168 27434 1 . ASP 169 169 27434 1 . LEU 170 170 27434 1 . THR 171 171 27434 1 . GLY 172 172 27434 1 . TYR 173 173 27434 1 . ASP 174 174 27434 1 . ARG 175 175 27434 1 . VAL 176 176 27434 1 . MET 177 177 27434 1 . ALA 178 178 27434 1 . TYR 179 179 27434 1 . LYS 180 180 27434 1 . PHE 181 181 27434 1 . HSD 182 182 27434 1 . GLU 183 183 27434 1 . ASP 184 184 27434 1 . ASP 185 185 27434 1 . HSD 186 186 27434 1 . GLY 187 187 27434 1 . GLU 188 188 27434 1 . VAL 189 189 27434 1 . PHE 190 190 27434 1 . SER 191 191 27434 1 . GLU 192 192 27434 1 . ILE 193 193 27434 1 . THR 194 194 27434 1 . LYS 195 195 27434 1 . PRO 196 196 27434 1 . GLY 197 197 27434 1 . LEU 198 198 27434 1 . GLU 199 199 27434 1 . PRO 200 200 27434 1 . TYR 201 201 27434 1 . LEU 202 202 27434 1 . GLY 203 203 27434 1 . LEU 204 204 27434 1 . HSD 205 205 27434 1 . TYR 206 206 27434 1 . PRO 207 207 27434 1 . ALA 208 208 27434 1 . THR 209 209 27434 1 . ASP 210 210 27434 1 . ILE 211 211 27434 1 . PRO 212 212 27434 1 . GLN 213 213 27434 1 . ALA 214 214 27434 1 . ALA 215 215 27434 1 . ARG 216 216 27434 1 . LEU 217 217 27434 1 . LEU 218 218 27434 1 . PHE 219 219 27434 1 . MET 220 220 27434 1 . LYS 221 221 27434 1 . ASN 222 222 27434 1 . LYS 223 223 27434 1 . VAL 224 224 27434 1 . ARG 225 225 27434 1 . MET 226 226 27434 1 . ILE 227 227 27434 1 . CYS 228 228 27434 1 . ASP 229 229 27434 1 . CYS 230 230 27434 1 . ARG 231 231 27434 1 . ALA 232 232 27434 1 . ARG 233 233 27434 1 . SER 234 234 27434 1 . ILE 235 235 27434 1 . LYS 236 236 27434 1 . VAL 237 237 27434 1 . ILE 238 238 27434 1 . GLU 239 239 27434 1 . ALA 240 240 27434 1 . GLU 241 241 27434 1 . ALA 242 242 27434 1 . LEU 243 243 27434 1 . PRO 244 244 27434 1 . PHE 245 245 27434 1 . ASP 246 246 27434 1 . ILE 247 247 27434 1 . SER 248 248 27434 1 . LEU 249 249 27434 1 . CYS 250 250 27434 1 . GLY 251 251 27434 1 . SER 252 252 27434 1 . ALA 253 253 27434 1 . LEU 254 254 27434 1 . ARG 255 255 27434 1 . ALA 256 256 27434 1 . PRO 257 257 27434 1 . HSE 258 258 27434 1 . SER 259 259 27434 1 . CYS 260 260 27434 1 . HSE 261 261 27434 1 . LEU 262 262 27434 1 . GLN 263 263 27434 1 . TYR 264 264 27434 1 . MET 265 265 27434 1 . GLU 266 266 27434 1 . ASN 267 267 27434 1 . MET 268 268 27434 1 . ASN 269 269 27434 1 . SER 270 270 27434 1 . ILE 271 271 27434 1 . ALA 272 272 27434 1 . SER 273 273 27434 1 . LEU 274 274 27434 1 . VAL 275 275 27434 1 . MET 276 276 27434 1 . ALA 277 277 27434 1 . VAL 278 278 27434 1 . VAL 279 279 27434 1 . VAL 280 280 27434 1 . ASN 281 281 27434 1 . GLU 282 282 27434 1 . ASN 283 283 27434 1 . GLU 284 284 27434 1 . GLU 285 285 27434 1 . ASP 286 286 27434 1 . ASP 287 287 27434 1 . GLU 288 288 27434 1 . ALA 289 289 27434 1 . GLU 290 290 27434 1 . SER 291 291 27434 1 . GLU 292 292 27434 1 . GLN 293 293 27434 1 . PRO 294 294 27434 1 . ALA 295 295 27434 1 . GLN 296 296 27434 1 . GLN 297 297 27434 1 . GLN 298 298 27434 1 . LYS 299 299 27434 1 . LYS 300 300 27434 1 . LYS 301 301 27434 1 . LYS 302 302 27434 1 . LEU 303 303 27434 1 . TRP 304 304 27434 1 . GLY 305 305 27434 1 . LEU 306 306 27434 1 . LEU 307 307 27434 1 . VAL 308 308 27434 1 . CYS 309 309 27434 1 . HSE 310 310 27434 1 . HSD 311 311 27434 1 . GLU 312 312 27434 1 . SER 313 313 27434 1 . PRO 314 314 27434 1 . ARG 315 315 27434 1 . TYR 316 316 27434 1 . VAL 317 317 27434 1 . PRO 318 318 27434 1 . PHE 319 319 27434 1 . PRO 320 320 27434 1 . LEU 321 321 27434 1 . ARG 322 322 27434 1 . TYR 323 323 27434 1 . ALA 324 324 27434 1 . CYS 325 325 27434 1 . GLU 326 326 27434 1 . PHE 327 327 27434 1 . LEU 328 328 27434 1 . ALA 329 329 27434 1 . GLN 330 330 27434 1 . VAL 331 331 27434 1 . PHE 332 332 27434 1 . ALA 333 333 27434 1 . VAL 334 334 27434 1 . HSD 335 335 27434 1 . VAL 336 336 27434 1 . ASN 337 337 27434 1 . ARG 338 338 27434 1 . GLU 339 339 27434 1 . PHE 340 340 27434 1 . GLU 341 341 27434 1 . LEU 342 342 27434 1 . GLU 343 343 27434 1 . LYS 344 344 27434 1 . GLN 345 345 27434 1 . LEU 346 346 27434 1 . ARG 347 347 27434 1 . GLU 348 348 27434 1 . LYS 349 349 27434 1 . ASN 350 350 27434 1 . ILE 351 351 27434 1 . LEU 352 352 27434 1 . LYS 353 353 27434 1 . MET 354 354 27434 1 . GLN 355 355 27434 1 . THR 356 356 27434 1 . MET 357 357 27434 1 . LEU 358 358 27434 1 . SER 359 359 27434 1 . ASP 360 360 27434 1 . MET 361 361 27434 1 . LEU 362 362 27434 1 . PHE 363 363 27434 1 . ARG 364 364 27434 1 . GLU 365 365 27434 1 . ALA 366 366 27434 1 . SER 367 367 27434 1 . PRO 368 368 27434 1 . LEU 369 369 27434 1 . THR 370 370 27434 1 . ILE 371 371 27434 1 . VAL 372 372 27434 1 . SER 373 373 27434 1 . GLY 374 374 27434 1 . THR 375 375 27434 1 . PRO 376 376 27434 1 . ASN 377 377 27434 1 . ILE 378 378 27434 1 . MET 379 379 27434 1 . ASP 380 380 27434 1 . LEU 381 381 27434 1 . VAL 382 382 27434 1 . LYS 383 383 27434 1 . CYS 384 384 27434 1 . ASP 385 385 27434 1 . GLY 386 386 27434 1 . ALA 387 387 27434 1 . ALA 388 388 27434 1 . LEU 389 389 27434 1 . LEU 390 390 27434 1 . TYR 391 391 27434 1 . GLY 392 392 27434 1 . GLY 393 393 27434 1 . LYS 394 394 27434 1 . VAL 395 395 27434 1 . TRP 396 396 27434 1 . ARG 397 397 27434 1 . LEU 398 398 27434 1 . ARG 399 399 27434 1 . ASN 400 400 27434 1 . ALA 401 401 27434 1 . PRO 402 402 27434 1 . THR 403 403 27434 1 . GLU 404 404 27434 1 . SER 405 405 27434 1 . GLN 406 406 27434 1 . ILE 407 407 27434 1 . HSD 408 408 27434 1 . ASP 409 409 27434 1 . ILE 410 410 27434 1 . ALA 411 411 27434 1 . PHE 412 412 27434 1 . TRP 413 413 27434 1 . LEU 414 414 27434 1 . SER 415 415 27434 1 . ASP 416 416 27434 1 . VAL 417 417 27434 1 . HSD 418 418 27434 1 . ARG 419 419 27434 1 . ASP 420 420 27434 1 . SER 421 421 27434 1 . THR 422 422 27434 1 . GLY 423 423 27434 1 . LEU 424 424 27434 1 . SER 425 425 27434 1 . THR 426 426 27434 1 . ASP 427 427 27434 1 . SER 428 428 27434 1 . LEU 429 429 27434 1 . HSD 430 430 27434 1 . ASP 431 431 27434 1 . ALA 432 432 27434 1 . GLY 433 433 27434 1 . TYR 434 434 27434 1 . PRO 435 435 27434 1 . GLY 436 436 27434 1 . ALA 437 437 27434 1 . ALA 438 438 27434 1 . ALA 439 439 27434 1 . LEU 440 440 27434 1 . GLY 441 441 27434 1 . ASP 442 442 27434 1 . MET 443 443 27434 1 . ILE 444 444 27434 1 . CYS 445 445 27434 1 . GLY 446 446 27434 1 . MET 447 447 27434 1 . ALA 448 448 27434 1 . VAL 449 449 27434 1 . ALA 450 450 27434 1 . LYS 451 451 27434 1 . ILE 452 452 27434 1 . ASN 453 453 27434 1 . SER 454 454 27434 1 . LYS 455 455 27434 1 . ASP 456 456 27434 1 . ILE 457 457 27434 1 . LEU 458 458 27434 1 . PHE 459 459 27434 1 . TRP 460 460 27434 1 . PHE 461 461 27434 1 . ARG 462 462 27434 1 . SER 463 463 27434 1 . HSD 464 464 27434 1 . THR 465 465 27434 1 . ALA 466 466 27434 1 . ALA 467 467 27434 1 . GLU 468 468 27434 1 . ILE 469 469 27434 1 . ARG 470 470 27434 1 . TRP 471 471 27434 1 . GLY 472 472 27434 1 . GLY 473 473 27434 1 . ALA 474 474 27434 1 . LYS 475 475 27434 1 . ASN 476 476 27434 1 . ASP 477 477 27434 1 . PRO 478 478 27434 1 . SER 479 479 27434 1 . ASP 480 480 27434 1 . MET 481 481 27434 1 . ASP 482 482 27434 1 . ASP 483 483 27434 1 . SER 484 484 27434 1 . ARG 485 485 27434 1 . ARG 486 486 27434 1 . MET 487 487 27434 1 . HSD 488 488 27434 1 . PRO 489 489 27434 1 . ARG 490 490 27434 1 . LEU 491 491 27434 1 . SER 492 492 27434 1 . PHE 493 493 27434 1 . LYS 494 494 27434 1 . ALA 495 495 27434 1 . PHE 496 496 27434 1 . LEU 497 497 27434 1 . GLU 498 498 27434 1 . VAL 499 499 27434 1 . VAL 500 500 27434 1 . LYS 501 501 27434 1 . MET 502 502 27434 1 . LYS 503 503 27434 1 . SER 504 504 27434 1 . LEU 505 505 27434 1 . PRO 506 506 27434 1 . TRP 507 507 27434 1 . SER 508 508 27434 1 . ASP 509 509 27434 1 . TYR 510 510 27434 1 . GLU 511 511 27434 1 . MET 512 512 27434 1 . ASP 513 513 27434 1 . ALA 514 514 27434 1 . ILE 515 515 27434 1 . HSD 516 516 27434 1 . SER 517 517 27434 1 . LEU 518 518 27434 1 . GLN 519 519 27434 1 . LEU 520 520 27434 1 . ILE 521 521 27434 1 . LEU 522 522 27434 1 . ARG 523 523 27434 1 . GLY 524 524 27434 1 . THR 525 525 27434 1 . LEU 526 526 27434 1 . ASN 527 527 27434 1 stop_ save_ save_entity_PCB _Entity.Sf_category entity _Entity.Sf_framecode entity_PCB _Entity.Entry_ID 27434 _Entity.ID 2 _Entity.BMRB_code PCB _Entity.Name entity_PCB _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 PCB _Entity.Nonpolymer_comp_label $chem_comp_PCB _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 448.169 _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 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL BMRB 27434 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL BMRB 27434 2 PCB 'Three letter code' 27434 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 PCB $chem_comp_PCB 27434 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 27434 _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 $oat_phyA3 . 3702 organism . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . 27434 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 27434 _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 $oat_phyA3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . n.a. . . . 27434 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HSE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HSE _Chem_comp.Entry_ID 27434 _Chem_comp.ID HSE _Chem_comp.Provenance PDB _Chem_comp.Name L-HOMOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HSE _Chem_comp.PDB_code HSE _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 S _Chem_comp.Three_letter_code HSE _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/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 SER _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 'C4 H9 N O3' _Chem_comp.Formula_weight 119.119 _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 1EBU _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 C(CO)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 27434 HSE C(CO)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27434 HSE InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 InChI InChI 1.03 27434 HSE N[C@@H](CCO)C(O)=O SMILES_CANONICAL CACTVS 3.341 27434 HSE N[CH](CCO)C(O)=O SMILES CACTVS 3.341 27434 HSE O=C(O)C(N)CCO SMILES ACDLabs 10.04 27434 HSE UKAUYVFTDYCKQA-VKHMYHEASA-N InChIKey InChI 1.03 27434 HSE 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 '(2S)-2-amino-4-hydroxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27434 HSE L-homoserine 'SYSTEMATIC NAME' ACDLabs 10.04 27434 HSE 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 NA NA NA NA . N . . N 0 . . . 1 no no . . . . 38.590 . 23.620 . 61.202 . 1.734 0.369 0.174 1 . 27434 HSE C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 39.987 . 23.730 . 61.744 . 0.278 0.519 0.296 2 . 27434 HSE C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 39.848 . 23.878 . 63.264 . -0.174 -0.032 1.623 3 . 27434 HSE C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 40.654 . 24.925 . 61.000 . -0.410 -0.246 -0.835 4 . 27434 HSE O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 40.876 . 23.981 . 63.977 . 0.434 -0.939 2.139 5 . 27434 HSE O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 38.651 . 23.875 . 63.662 . -1.252 0.484 2.233 6 . 27434 HSE C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 42.098 . 25.192 . 61.412 . 0.048 0.314 -2.183 7 . 27434 HSE O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 42.680 . 26.296 . 60.710 . -0.594 -0.400 -3.240 8 . 27434 HSE HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 38.682 . 23.521 . 60.191 . 1.977 0.653 -0.763 9 . 27434 HSE HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 37.985 . 24.393 . 61.480 . 1.930 -0.618 0.237 10 . 27434 HSE H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 40.647 . 22.848 . 61.573 . 0.015 1.575 0.233 11 . 27434 HSE H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 40.583 . 24.785 . 59.896 . -0.147 -1.302 -0.772 12 . 27434 HSE H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 40.038 . 25.847 . 61.114 . -1.490 -0.134 -0.744 13 . 27434 HSE HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 38.564 . 23.966 . 64.603 . -1.542 0.130 3.084 14 . 27434 HSE H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 42.179 . 25.332 . 62.515 . -0.214 1.370 -2.246 15 . 27434 HSE H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 42.721 . 24.274 . 61.300 . 1.129 0.202 -2.273 16 . 27434 HSE HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 43.579 . 26.462 . 60.966 . -0.278 -0.017 -4.069 17 . 27434 HSE 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 . SING NA C1 no N 1 . 27434 HSE 2 . SING NA HN1 no N 2 . 27434 HSE 3 . SING NA HN2 no N 3 . 27434 HSE 4 . SING C1 C2 no N 4 . 27434 HSE 5 . SING C1 C3 no N 5 . 27434 HSE 6 . SING C1 H1 no N 6 . 27434 HSE 7 . DOUB C2 O1 no N 7 . 27434 HSE 8 . SING C2 O2 no N 8 . 27434 HSE 9 . SING C3 C4 no N 9 . 27434 HSE 10 . SING C3 H31 no N 10 . 27434 HSE 11 . SING C3 H32 no N 11 . 27434 HSE 12 . SING O2 HO2 no N 12 . 27434 HSE 13 . SING C4 O3 no N 13 . 27434 HSE 14 . SING C4 H41 no N 14 . 27434 HSE 15 . SING C4 H42 no N 15 . 27434 HSE 16 . SING O3 HO3 no N 16 . 27434 HSE stop_ save_ save_chem_comp_HSD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HSD _Chem_comp.Entry_ID 27434 _Chem_comp.ID HSD _Chem_comp.Provenance PDB _Chem_comp.Name (1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HSD _Chem_comp.PDB_code HSD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-12-22 _Chem_comp.Modified_date 2012-12-22 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HSD _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5-,6+,7+/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 no _Chem_comp.Formula 'C7 H13 N O4' _Chem_comp.Formula_weight 175.182 _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 Corina _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 C1=C(C(C(C(C1N)O)O)O)CO SMILES 'OpenEye OEToolkits' 1.7.6 27434 HSD C1=C([C@H]([C@@H]([C@H]([C@@H]1N)O)O)O)CO SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 27434 HSD InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5-,6+,7+/m1/s1 InChI InChI 1.03 27434 HSD N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.370 27434 HSD N[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.370 27434 HSD OC1C(N)C=C(C(O)C1O)CO SMILES ACDLabs 12.01 27434 HSD XPHOBMULWMGEBA-JWXFUTCRSA-N InChIKey InChI 1.03 27434 HSD 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 (1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol 'SYSTEMATIC NAME' ACDLabs 12.01 27434 HSD (1S,2S,3R,6R)-6-azanyl-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 27434 HSD 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 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 3.680 . 1.463 . 1.373 . 0.942 2.754 0.237 1 . 27434 HSD C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 3.508 . 1.422 . 0.011 . 0.676 1.458 -0.400 2 . 27434 HSD C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 2.069 . 1.232 . 0.151 . -0.773 1.108 -0.229 3 . 27434 HSD C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 1.435 . 0.038 . 0.059 . -1.202 -0.073 0.084 4 . 27434 HSD C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -0.012 . -0.036 . 0.278 . -2.690 -0.274 0.211 5 . 27434 HSD O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -0.690 . -0.328 . -0.940 . -3.362 0.959 -0.058 6 . 27434 HSD C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 2.172 . -1.210 . -0.220 . -0.309 -1.254 0.328 7 . 27434 HSD O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 1.506 . -1.976 . -1.225 . -0.869 -2.409 -0.301 8 . 27434 HSD C6 C6 C6 C6 . C . . S 0 . . . 1 no no . . . . 3.644 . -1.006 . -0.693 . 1.084 -0.989 -0.246 9 . 27434 HSD O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 4.425 . -2.191 . -0.585 . 1.990 -1.998 0.206 10 . 27434 HSD C7 C7 C7 C7 . C . . S 0 . . . 1 no no . . . . 4.317 . 0.104 . 0.148 . 1.557 0.386 0.243 11 . 27434 HSD O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 5.676 . 0.250 . -0.257 . 2.919 0.590 -0.139 12 . 27434 HSD H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 4.649 . 1.595 . 1.583 . 0.381 3.483 -0.177 13 . 27434 HSD H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 3.150 . 2.221 . 1.753 . 0.793 2.705 1.234 14 . 27434 HSD H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 3.900 . 2.205 . -0.654 . 0.908 1.523 -1.463 15 . 27434 HSD H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 1.465 . 2.106 . 0.342 . -1.504 1.890 -0.375 16 . 27434 HSD H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -0.227 . -0.829 . 1.010 . -3.017 -1.029 -0.504 17 . 27434 HSD H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -0.368 . 0.929 . 0.667 . -2.927 -0.604 1.222 18 . 27434 HSD H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -1.625 . -0.372 . -0.780 . -4.325 0.904 0.006 19 . 27434 HSD H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 2.209 . -1.800 . 0.708 . -0.228 -1.431 1.401 20 . 27434 HSD H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 1.994 . -2.774 . -1.391 . -1.750 -2.644 0.022 21 . 27434 HSD H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 3.619 . -0.672 . -1.741 . 1.040 -0.999 -1.335 22 . 27434 HSD H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 5.310 . -2.016 . -0.884 . 1.742 -2.895 -0.054 23 . 27434 HSD H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 4.281 . -0.204 . 1.203 . 1.466 0.439 1.328 24 . 27434 HSD H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 6.089 . 0.932 . 0.260 . 3.277 1.448 0.125 25 . 27434 HSD 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 . SING N1 C1 no N 1 . 27434 HSD 2 . SING C1 C2 no N 2 . 27434 HSD 3 . DOUB C2 C3 no N 3 . 27434 HSD 4 . SING C3 C4 no N 4 . 27434 HSD 5 . SING C4 O1 no N 5 . 27434 HSD 6 . SING C3 C5 no N 6 . 27434 HSD 7 . SING C5 O2 no N 7 . 27434 HSD 8 . SING C5 C6 no N 8 . 27434 HSD 9 . SING C6 O3 no N 9 . 27434 HSD 10 . SING C6 C7 no N 10 . 27434 HSD 11 . SING C1 C7 no N 11 . 27434 HSD 12 . SING C7 O4 no N 12 . 27434 HSD 13 . SING N1 H1 no N 13 . 27434 HSD 14 . SING N1 H2 no N 14 . 27434 HSD 15 . SING C1 H3 no N 15 . 27434 HSD 16 . SING C2 H4 no N 16 . 27434 HSD 17 . SING C4 H5 no N 17 . 27434 HSD 18 . SING C4 H6 no N 18 . 27434 HSD 19 . SING O1 H7 no N 19 . 27434 HSD 20 . SING C5 H8 no N 20 . 27434 HSD 21 . SING O2 H9 no N 21 . 27434 HSD 22 . SING C6 H10 no N 22 . 27434 HSD 23 . SING O3 H11 no N 23 . 27434 HSD 24 . SING C7 H12 no N 24 . 27434 HSD 25 . SING O4 H13 no N 25 . 27434 HSD stop_ save_ save_chem_comp_PCB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCB _Chem_comp.Entry_ID 27434 _Chem_comp.ID PCB _Chem_comp.Provenance PDB _Chem_comp.Name 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PCB _Chem_comp.PDB_code PCB _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 PCB _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 24 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3 _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 'C14 H10 Cl4 O4 S2' _Chem_comp.Formula_weight 448.169 _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 1UTR _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 CS(=O)(=O)c1cc(c(cc1Cl)c2cc(c(cc2Cl)S(=O)(=O)C)Cl)Cl SMILES 'OpenEye OEToolkits' 1.5.0 27434 PCB CS(=O)(=O)c1cc(c(cc1Cl)c2cc(c(cc2Cl)S(=O)(=O)C)Cl)Cl SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27434 PCB C[S](=O)(=O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C)(=O)=O SMILES CACTVS 3.341 27434 PCB C[S](=O)(=O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C)(=O)=O SMILES_CANONICAL CACTVS 3.341 27434 PCB Clc2cc(c(Cl)cc2c1c(Cl)cc(c(Cl)c1)S(=O)(=O)C)S(=O)(=O)C SMILES ACDLabs 10.04 27434 PCB InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3 InChI InChI 1.03 27434 PCB RDBKPLOYRMCFIY-UHFFFAOYSA-N InChIKey InChI 1.03 27434 PCB 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 1,4-dichloro-2-(2,5-dichloro-4-methylsulfonyl-phenyl)-5-methylsulfonyl-benzene 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27434 PCB 2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl 'SYSTEMATIC NAME' ACDLabs 10.04 27434 PCB 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 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 117.075 . -0.494 . 0.140 . -0.028 -0.028 0.741 1 . 27434 PCB C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 117.424 . -1.156 . -1.045 . -1.073 -0.658 1.416 2 . 27434 PCB CL2 CL2 CL2 CL2 . CL . . N 0 . . . 0 no no . . . . 116.979 . -0.478 . -2.584 . -2.378 -1.375 0.524 3 . 27434 PCB C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 118.130 . -2.366 . -0.990 . -1.068 -0.710 2.797 4 . 27434 PCB C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 118.488 . -2.915 . 0.249 . -0.029 -0.140 3.509 5 . 27434 PCB C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 118.139 . -2.251 . 1.435 . 1.008 0.490 2.844 6 . 27434 PCB CL5 CL5 CL5 CL5 . CL . . N 0 . . . 0 no no . . . . 118.580 . -2.926 . 2.976 . 2.308 1.205 3.746 7 . 27434 PCB C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 117.432 . -1.041 . 1.379 . 1.015 0.544 1.463 8 . 27434 PCB S S S S . S . . N 0 . . . 1 no no . . . . 119.382 . -4.445 . 0.313 . -0.029 -0.210 5.269 9 . 27434 PCB O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 120.242 . -4.422 . 1.467 . -1.181 -0.991 5.553 10 . 27434 PCB O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 119.977 . -4.671 . -0.979 . 0.064 1.158 5.639 11 . 27434 PCB CM CM CM CM . C . . N 0 . . . 1 no no . . . . 118.097 . -5.692 . 0.573 . 1.499 -1.110 5.647 12 . 27434 PCB C1' C1' C1' C1' . C . . N 0 . . . 1 yes no . . . . 116.368 . 0.716 . 0.085 . -0.028 0.030 -0.741 13 . 27434 PCB C2' C2' C2' C2' . C . . N 0 . . . 1 yes no . . . . 117.031 . 1.901 . -0.258 . -1.075 0.656 -1.416 14 . 27434 PCB CL2' CL2' CL2' CL2' . CL . . N 0 . . . 0 no no . . . . 118.734 . 1.872 . -0.616 . -2.378 1.375 -0.524 15 . 27434 PCB C3' C3' C3' C3' . C . . N 0 . . . 1 yes no . . . . 116.324 . 3.111 . -0.311 . -1.067 0.712 -2.797 16 . 27434 PCB C4' C4' C4' C4' . C . . N 0 . . . 1 yes no . . . . 114.953 . 3.136 . -0.022 . -0.029 0.139 -3.509 17 . 27434 PCB C5' C5' C5' C5' . C . . N 0 . . . 1 yes no . . . . 114.289 . 1.948 . 0.321 . 1.009 -0.487 -2.843 18 . 27434 PCB CL5' CL5' CL5' CL5' . CL . . N 0 . . . 0 no no . . . . 112.587 . 1.972 . 0.681 . 2.308 -1.204 -3.745 19 . 27434 PCB C6' C6' C6' C6' . C . . N 0 . . . 1 yes no . . . . 114.997 . 0.739 . 0.374 . 1.015 -0.545 -1.463 20 . 27434 PCB S' S' S' S' . S . . N 0 . . . 1 no no . . . . 114.063 . 4.668 . -0.092 . -0.029 0.209 -5.269 21 . 27434 PCB O1' O1' O1' O1' . O . . N 0 . . . 1 no no . . . . 112.712 . 4.391 . -0.507 . 0.062 -1.160 -5.639 22 . 27434 PCB O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 114.838 . 5.602 . -0.867 . -1.180 0.992 -5.554 23 . 27434 PCB CM' CM' CM' CM' . C . . N 0 . . . 1 no no . . . . 114.037 . 5.237 . 1.625 . 1.500 1.107 -5.648 24 . 27434 PCB H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 118.399 . -2.876 . -1.904 . -1.876 -1.198 3.321 25 . 27434 PCB H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 117.164 . -0.531 . 2.292 . 1.827 1.033 0.945 26 . 27434 PCB HM1 HM1 HM1 1HM . H . . N 0 . . . 1 no no . . . . 117.334 . -5.296 . 1.222 . 1.602 -1.213 6.727 27 . 27434 PCB HM2 HM2 HM2 2HM . H . . N 0 . . . 1 no no . . . . 118.529 . -6.571 . 1.025 . 1.461 -2.099 5.190 28 . 27434 PCB HM3 HM3 HM3 3HM . H . . N 0 . . . 1 no no . . . . 117.657 . -5.953 . -0.378 . 2.352 -0.559 5.251 29 . 27434 PCB H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 116.836 . 4.024 . -0.576 . -1.875 1.201 -3.321 30 . 27434 PCB H6' H6' H6' H6' . H . . N 0 . . . 1 no no . . . . 114.485 . -0.174 . 0.639 . 1.826 -1.034 -0.945 31 . 27434 PCB HM'1 HM'1 HM'1 1HM' . H . . N 0 . . . 0 no no . . . . 113.933 . 4.392 . 2.284 . 1.604 1.209 -6.728 32 . 27434 PCB HM'2 HM'2 HM'2 2HM' . H . . N 0 . . . 0 no no . . . . 113.207 . 5.910 . 1.773 . 1.463 2.096 -5.191 33 . 27434 PCB HM'3 HM'3 HM'3 3HM' . H . . N 0 . . . 0 no no . . . . 114.961 . 5.749 . 1.844 . 2.353 0.555 -5.252 34 . 27434 PCB 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 C1 C2 yes N 1 . 27434 PCB 2 . SING C1 C6 yes N 2 . 27434 PCB 3 . SING C1 C1' yes N 3 . 27434 PCB 4 . SING C2 CL2 no N 4 . 27434 PCB 5 . SING C2 C3 yes N 5 . 27434 PCB 6 . DOUB C3 C4 yes N 6 . 27434 PCB 7 . SING C3 H3 no N 7 . 27434 PCB 8 . SING C4 C5 yes N 8 . 27434 PCB 9 . SING C4 S no N 9 . 27434 PCB 10 . SING C5 CL5 no N 10 . 27434 PCB 11 . DOUB C5 C6 yes N 11 . 27434 PCB 12 . SING C6 H6 no N 12 . 27434 PCB 13 . DOUB S O1 no N 13 . 27434 PCB 14 . DOUB S O2 no N 14 . 27434 PCB 15 . SING S CM no N 15 . 27434 PCB 16 . SING CM HM1 no N 16 . 27434 PCB 17 . SING CM HM2 no N 17 . 27434 PCB 18 . SING CM HM3 no N 18 . 27434 PCB 19 . DOUB C1' C2' yes N 19 . 27434 PCB 20 . SING C1' C6' yes N 20 . 27434 PCB 21 . SING C2' CL2' no N 21 . 27434 PCB 22 . SING C2' C3' yes N 22 . 27434 PCB 23 . DOUB C3' C4' yes N 23 . 27434 PCB 24 . SING C3' H3' no N 24 . 27434 PCB 25 . SING C4' C5' yes N 25 . 27434 PCB 26 . SING C4' S' no N 26 . 27434 PCB 27 . SING C5' CL5' no N 27 . 27434 PCB 28 . DOUB C5' C6' yes N 28 . 27434 PCB 29 . SING C6' H6' no N 29 . 27434 PCB 30 . DOUB S' O1' no N 30 . 27434 PCB 31 . DOUB S' O2' no N 31 . 27434 PCB 32 . SING S' CM' no N 32 . 27434 PCB 33 . SING CM' HM'1 no N 33 . 27434 PCB 34 . SING CM' HM'2 no N 34 . 27434 PCB 35 . SING CM' HM'3 no N 35 . 27434 PCB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27434 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system n.a. _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 'phycocyanobilin (PCB)' '[U-100% 13C; U-100% 15N]' . . 1 $oat_phyA3 . . 2 . . mM . . . . 27434 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 27434 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 233 . K 27434 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27434 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 3.115 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27434 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27434 1 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 27434 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 27434 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AMX . 750 . . . 27434 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 27434 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27434 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 27434 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS protons . . . . ppm 0 external direct 1.0 . . . . . 27434 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_PCB_in_oat_phyA_as_Pfr _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode PCB_in_oat_phyA_as_Pfr _Assigned_chem_shift_list.Entry_ID 27434 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' . . . 27434 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 1 1 SER HG H 1 6.9 0.1 . 1 . . . . . 63 SER HG . 27434 1 2 . 1 1 5 5 ILE HG12 H 1 2.2 0.1 . 1 . . . . . 67 ILE HG1 . 27434 1 3 . 1 1 5 5 ILE HG13 H 1 2.2 0.1 . 1 . . . . . 67 ILE HG1 . 27434 1 4 . 1 1 5 5 ILE HG21 H 1 2.2 0.1 . 1 . . . . . 67 ILE HG2 . 27434 1 5 . 1 1 5 5 ILE HG22 H 1 2.2 0.1 . 1 . . . . . 67 ILE HG2 . 27434 1 6 . 1 1 5 5 ILE HG23 H 1 2.2 0.1 . 1 . . . . . 67 ILE HG2 . 27434 1 7 . 1 1 5 5 ILE HD11 H 1 1.3 0.1 . 1 . . . . . 67 ILE HD1 . 27434 1 8 . 1 1 5 5 ILE HD12 H 1 1.3 0.1 . 1 . . . . . 67 ILE HD1 . 27434 1 9 . 1 1 5 5 ILE HD13 H 1 1.3 0.1 . 1 . . . . . 67 ILE HD1 . 27434 1 10 . 1 1 7 7 TYR HD2 H 1 9.4 0.1 . 1 . . . . . 69 TYR HD2 . 27434 1 11 . 1 1 7 7 TYR HE2 H 1 10.1 0.1 . 1 . . . . . 69 TYR HE2 . 27434 1 12 . 1 1 179 179 TYR HB2 H 1 3.2 0.1 . 1 . . . . . 241 TYR HB . 27434 1 13 . 1 1 179 179 TYR HB3 H 1 3.2 0.1 . 1 . . . . . 241 TYR HB . 27434 1 14 . 1 1 179 179 TYR HD2 H 1 8.6 0.1 . 1 . . . . . 241 TYR HD2 . 27434 1 15 . 1 1 179 179 TYR HE2 H 1 8.8 0.1 . 1 . . . . . 241 TYR HE2 . 27434 1 16 . 1 1 180 180 LYS H H 1 12.3 0.1 . 1 . . . . . 242 LYS HN . 27434 1 17 . 1 1 181 181 PHE HD1 H 1 8.5 0.1 . 1 . . . . . 243 PHE HD1 . 27434 1 18 . 1 1 181 181 PHE HE1 H 1 7.9 0.1 . 1 . . . . . 243 PHE HE1 . 27434 1 19 . 1 1 181 181 PHE HZ H 1 7.0 0.1 . 1 . . . . . 243 PHE HZ . 27434 1 20 . 1 1 186 186 HSD H H 1 11.7 0.1 . 1 . . . . . 248 GLY HN . 27434 1 21 . 1 1 186 186 HSD HA2 H 1 4.5 0.1 . 1 . . . . . 248 GLY HA . 27434 1 22 . 1 1 186 186 HSD HA3 H 1 4.5 0.1 . 1 . . . . . 248 GLY HA . 27434 1 23 . 1 1 188 188 GLU H H 1 10.8 0.1 . 1 . . . . . 250 GLU HN . 27434 1 24 . 1 1 188 188 GLU HA H 1 5.5 0.1 . 1 . . . . . 250 GLU HA . 27434 1 25 . 1 1 206 206 TYR HB2 H 1 3.7 0.1 . 1 . . . . . 268 TYR HB . 27434 1 26 . 1 1 206 206 TYR HB3 H 1 3.7 0.1 . 1 . . . . . 268 TYR HB . 27434 1 27 . 1 1 206 206 TYR HE2 H 1 10.5 0.1 . 1 . . . . . 268 TYR HE2 . 27434 1 28 . 1 1 209 209 THR HB H 1 4.7 0.1 . 1 . . . . . 271 THR HB . 27434 1 29 . 1 1 209 209 THR HG1 H 1 9.7 0.1 . 1 . . . . . 271 THR HG1 . 27434 1 30 . 1 1 210 210 ASP HA H 1 5.3 0.1 . 1 . . . . . 272 ASP HA . 27434 1 31 . 1 1 210 210 ASP HB2 H 1 2.9 0.1 . 1 . . . . . 272 ASP HB . 27434 1 32 . 1 1 210 210 ASP HB3 H 1 2.9 0.1 . 1 . . . . . 272 ASP HB . 27434 1 33 . 1 1 211 211 ILE HA H 1 4.8 0.1 . 1 . . . . . 273 ILE HA . 27434 1 34 . 1 1 211 211 ILE HG12 H 1 1.4 0.1 . 1 . . . . . 273 ILE HG1 . 27434 1 35 . 1 1 211 211 ILE HG13 H 1 1.4 0.1 . 1 . . . . . 273 ILE HG1 . 27434 1 36 . 1 1 211 211 ILE HD11 H 1 2.0 0.1 . 1 . . . . . 273 ILE HD1 . 27434 1 37 . 1 1 211 211 ILE HD12 H 1 2.0 0.1 . 1 . . . . . 273 ILE HD1 . 27434 1 38 . 1 1 211 211 ILE HD13 H 1 2.0 0.1 . 1 . . . . . 273 ILE HD1 . 27434 1 39 . 1 1 212 212 PRO HB2 H 1 2.9 0.1 . 1 . . . . . 274 PRO HB . 27434 1 40 . 1 1 212 212 PRO HB3 H 1 2.9 0.1 . 1 . . . . . 274 PRO HB . 27434 1 41 . 1 1 212 212 PRO HG2 H 1 3.7 0.1 . 1 . . . . . 274 PRO HG . 27434 1 42 . 1 1 212 212 PRO HG3 H 1 3.7 0.1 . 1 . . . . . 274 PRO HG . 27434 1 43 . 1 1 212 212 PRO HD2 H 1 6.2 0.1 . 1 . . . . . 274 PRO HD . 27434 1 44 . 1 1 212 212 PRO HD3 H 1 6.2 0.1 . 1 . . . . . 274 PRO HD . 27434 1 45 . 1 1 215 215 ALA HB1 H 1 2.3 0.1 . 1 . . . . . 277 ALA HB . 27434 1 46 . 1 1 215 215 ALA HB2 H 1 2.3 0.1 . 1 . . . . . 277 ALA HB . 27434 1 47 . 1 1 215 215 ALA HB3 H 1 2.3 0.1 . 1 . . . . . 277 ALA HB . 27434 1 48 . 1 1 219 219 PHE HE1 H 1 7.7 0.1 . 1 . . . . . 281 PHE HE1 . 27434 1 49 . 1 1 219 219 PHE HZ H 1 7.1 0.1 . 1 . . . . . 281 PHE HZ . 27434 1 50 . 1 1 225 225 ARG HD2 H 1 5.0 0.1 . 1 . . . . . 287 ARG HD . 27434 1 51 . 1 1 225 225 ARG HD3 H 1 5.0 0.1 . 1 . . . . . 287 ARG HD . 27434 1 52 . 1 1 225 225 ARG HE H 1 10.0 0.1 . 1 . . . . . 287 ARG HE . 27434 1 53 . 1 1 225 225 ARG HH22 H 1 9.9 0.1 . 1 . . . . . 287 ARG HH22 . 27434 1 54 . 1 1 227 227 ILE HD11 H 1 1.9 0.1 . 1 . . . . . 289 ILE HD1 . 27434 1 55 . 1 1 227 227 ILE HD12 H 1 1.9 0.1 . 1 . . . . . 289 ILE HD1 . 27434 1 56 . 1 1 227 227 ILE HD13 H 1 1.9 0.1 . 1 . . . . . 289 ILE HD1 . 27434 1 57 . 1 1 255 255 ARG HH11 H 1 11.7 0.1 . 1 . . . . . 317 ARG HH11 . 27434 1 58 . 1 1 255 255 ARG HH22 H 1 8.5 0.1 . 1 . . . . . 317 ARG HH22 . 27434 1 59 . 1 1 257 257 PRO HA H 1 5.8 0.1 . 1 . . . . . 319 PRO HA . 27434 1 60 . 1 1 257 257 PRO HB2 H 1 2.9 0.1 . 1 . . . . . 319 PRO HB . 27434 1 61 . 1 1 257 257 PRO HB3 H 1 2.9 0.1 . 1 . . . . . 319 PRO HB . 27434 1 62 . 1 1 258 258 HSE H H 1 12.4 0.1 . 1 . . . . . 320 HIS HN . 27434 1 63 . 1 1 258 258 HSE HA H 1 5.0 0.1 . 1 . . . . . 320 HIS HA . 27434 1 64 . 1 1 260 260 CYS H H 1 12.0 0.1 . 1 . . . . . 322 CYS HN . 27434 1 65 . 1 1 260 260 CYS HA H 1 5.8 0.1 . 1 . . . . . 322 CYS HA . 27434 1 66 . 1 1 260 260 CYS HB2 H 1 4.9 0.1 . 1 . . . . . 322 CYS HB . 27434 1 67 . 1 1 260 260 CYS HB3 H 1 4.9 0.1 . 1 . . . . . 322 CYS HB . 27434 1 68 . 1 1 261 261 HSE HA H 1 5.4 0.1 . 1 . . . . . 323 HIS HA . 27434 1 69 . 1 1 261 261 HSE HB2 H 1 4.3 0.1 . 1 . . . . . 323 HIS HB . 27434 1 70 . 1 1 261 261 HSE HB3 H 1 4.3 0.1 . 1 . . . . . 323 HIS HB . 27434 1 71 . 1 1 261 261 HSE HE1 H 1 12.3 0.1 . 1 . . . . . 323 HIS HE1 . 27434 1 72 . 1 1 261 261 HSE HE2 H 1 13.5 0.1 . 1 . . . . . 323 HIS HE2 . 27434 1 73 . 1 1 264 264 TYR HD1 H 1 10.5 0.1 . 1 . . . . . 326 TYR HD1 . 27434 1 74 . 1 1 264 264 TYR HE1 H 1 11.7 0.1 . 1 . . . . . 326 TYR HE1 . 27434 1 75 . 1 1 264 264 TYR HE2 H 1 10.8 0.1 . 1 . . . . . 326 TYR HE2 . 27434 1 76 . 1 1 264 264 TYR HH H 1 10.0 0.1 . 1 . . . . . 326 TYR HH . 27434 1 77 . 1 1 268 268 MET HE1 H 1 3.3 0.1 . 1 . . . . . 330 MET HE . 27434 1 78 . 1 1 268 268 MET HE2 H 1 3.3 0.1 . 1 . . . . . 330 MET HE . 27434 1 79 . 1 1 268 268 MET HE3 H 1 3.3 0.1 . 1 . . . . . 330 MET HE . 27434 1 80 . 1 1 273 273 SER HB2 H 1 4.0 0.1 . 1 . . . . . 335 SER HB . 27434 1 81 . 1 1 273 273 SER HB3 H 1 4.0 0.1 . 1 . . . . . 335 SER HB . 27434 1 82 . 1 1 275 275 VAL HB H 1 2.3 0.1 . 1 . . . . . 337 VAL HB . 27434 1 83 . 1 1 275 275 VAL HG11 H 1 1.1 0.1 . 1 . . . . . 337 VAL HG1 . 27434 1 84 . 1 1 275 275 VAL HG12 H 1 1.1 0.1 . 1 . . . . . 337 VAL HG1 . 27434 1 85 . 1 1 275 275 VAL HG13 H 1 1.1 0.1 . 1 . . . . . 337 VAL HG1 . 27434 1 86 . 1 1 306 306 LEU HB2 H 1 2.9 0.1 . 1 . . . . . 368 LEU HB . 27434 1 87 . 1 1 306 306 LEU HB3 H 1 2.9 0.1 . 1 . . . . . 368 LEU HB . 27434 1 88 . 1 1 306 306 LEU HD11 H 1 1.8 0.1 . 1 . . . . . 368 LEU HD1 . 27434 1 89 . 1 1 306 306 LEU HD12 H 1 1.8 0.1 . 1 . . . . . 368 LEU HD1 . 27434 1 90 . 1 1 306 306 LEU HD13 H 1 1.8 0.1 . 1 . . . . . 368 LEU HD1 . 27434 1 91 . 1 1 308 308 VAL HG11 H 1 1.1 0.1 . 1 . . . . . 370 VAL HG1 . 27434 1 92 . 1 1 308 308 VAL HG12 H 1 1.1 0.1 . 1 . . . . . 370 VAL HG1 . 27434 1 93 . 1 1 308 308 VAL HG13 H 1 1.1 0.1 . 1 . . . . . 370 VAL HG1 . 27434 1 94 . 1 1 310 310 HSE HD2 H 1 11.5 0.1 . 1 . . . . . 372 HIS HD2 . 27434 1 95 . 1 1 310 310 HSE HE1 H 1 9.9 0.1 . 1 . . . . . 372 HIS HE1 . 27434 1 96 . 1 1 310 310 HSE HE2 H 1 12.8 0.1 . 1 . . . . . 372 HIS HE2 . 27434 1 97 . 1 1 486 486 ARG HB2 H 1 3.3 0.1 . 1 . . . . . 548 ARG HB . 27434 1 98 . 1 1 486 486 ARG HB3 H 1 3.3 0.1 . 1 . . . . . 548 ARG HB . 27434 1 99 . 1 1 487 487 MET HG2 H 1 4.3 0.1 . 1 . . . . . 549 MET HG . 27434 1 100 . 1 1 487 487 MET HG3 H 1 4.3 0.1 . 1 . . . . . 549 MET HG . 27434 1 101 . 1 1 487 487 MET HE1 H 1 2.9 0.1 . 1 . . . . . 549 MET HE . 27434 1 102 . 1 1 487 487 MET HE2 H 1 2.9 0.1 . 1 . . . . . 549 MET HE . 27434 1 103 . 1 1 487 487 MET HE3 H 1 2.9 0.1 . 1 . . . . . 549 MET HE . 27434 1 104 . 1 1 492 492 SER HB2 H 1 5.2 0.1 . 1 . . . . . 554 SER HB . 27434 1 105 . 1 1 492 492 SER HB3 H 1 5.2 0.1 . 1 . . . . . 554 SER HB . 27434 1 106 . 1 1 492 492 SER HG H 1 6.8 0.1 . 1 . . . . . 554 SER HG . 27434 1 stop_ save_