data_51434 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51434 _Entry.Title ; ILV methyl chemical shift assignments for apo COQ8A-Ndel250 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-09 _Entry.Accession_date 2022-05-09 _Entry.Last_release_date 2022-05-10 _Entry.Original_release_date 2022-05-10 _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 Adam Lewis . . . . 51434 2 Katherine Henzler-Wildman . . . . 51434 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51434 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 66 51434 '1H chemical shifts' 198 51434 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 . . 2022-09-19 . original BMRB . 51434 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51435 'COQ8A in the presence of 1 mM 2-propylphenol' 51434 BMRB 51436 'COQ8A in the presence of 1 mM 2-propylphenol and 1 mM Triton X-100' 51434 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51434 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35904798 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 2-propylphenol Allosterically Modulates COQ8A to Enhance ATPase Activity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 17 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _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 2031 _Citation.Page_last 2038 _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 Nathan Murray . H. . . 51434 1 2 Adam Lewis . . . . 51434 1 3 Juan 'Rincon Pabon' . P. . . 51434 1 4 Michael Gross . L. . . 51434 1 5 Katherine Henzler-Wildman . . . . 51434 1 6 David Pagliarini . J. . . 51434 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51434 _Assembly.ID 1 _Assembly.Name 'COQ8A apo' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 COQ8A 1 $entity_1 . . yes native no no . . . 51434 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51434 _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 ; SSPFLSEANAERIVRTLCKV RGAALKLGQMLSIQDDAFIN PHLAKIFERVRQSADFMPLK QMMKTLNNDLGPNWRDKLEY FEERPFAAASIGQVHLARMK GGREVAMKIQYPGVAQSINS DVNNLMAVLNMSNMLPEGLF PEHLIDVLRRELALECDYQR EAACARKFRDLLKGHPFFYV PEIVDELCSPHVLTTELVSG FPLDQAEGLSQEIRNEICYN ILVLCLRELFEFHFMQTDPN WSNFFYDPQQHKVALLDFGA TREYDRSFTDLYIQIIRAAA DRDRETVRAKSIEMKFLTGY EVKVMEDAHLDAILILGEAF ASDEPFDFGTQSTTEKIHNL IPVMLRHRLVPPPEETYSLH RKMGGSFLICSKLKARFPCK AMFEEAYSNYCKRQAQQ ; _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 397 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _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_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 1 251 SER . 51434 1 2 252 SER . 51434 1 3 253 PRO . 51434 1 4 254 PHE . 51434 1 5 255 LEU . 51434 1 6 256 SER . 51434 1 7 257 GLU . 51434 1 8 258 ALA . 51434 1 9 259 ASN . 51434 1 10 260 ALA . 51434 1 11 261 GLU . 51434 1 12 262 ARG . 51434 1 13 263 ILE . 51434 1 14 264 VAL . 51434 1 15 265 ARG . 51434 1 16 266 THR . 51434 1 17 267 LEU . 51434 1 18 268 CYS . 51434 1 19 269 LYS . 51434 1 20 270 VAL . 51434 1 21 271 ARG . 51434 1 22 272 GLY . 51434 1 23 273 ALA . 51434 1 24 274 ALA . 51434 1 25 275 LEU . 51434 1 26 276 LYS . 51434 1 27 277 LEU . 51434 1 28 278 GLY . 51434 1 29 279 GLN . 51434 1 30 280 MET . 51434 1 31 281 LEU . 51434 1 32 282 SER . 51434 1 33 283 ILE . 51434 1 34 284 GLN . 51434 1 35 285 ASP . 51434 1 36 286 ASP . 51434 1 37 287 ALA . 51434 1 38 288 PHE . 51434 1 39 289 ILE . 51434 1 40 290 ASN . 51434 1 41 291 PRO . 51434 1 42 292 HIS . 51434 1 43 293 LEU . 51434 1 44 294 ALA . 51434 1 45 295 LYS . 51434 1 46 296 ILE . 51434 1 47 297 PHE . 51434 1 48 298 GLU . 51434 1 49 299 ARG . 51434 1 50 300 VAL . 51434 1 51 301 ARG . 51434 1 52 302 GLN . 51434 1 53 303 SER . 51434 1 54 304 ALA . 51434 1 55 305 ASP . 51434 1 56 306 PHE . 51434 1 57 307 MET . 51434 1 58 308 PRO . 51434 1 59 309 LEU . 51434 1 60 310 LYS . 51434 1 61 311 GLN . 51434 1 62 312 MET . 51434 1 63 313 MET . 51434 1 64 314 LYS . 51434 1 65 315 THR . 51434 1 66 316 LEU . 51434 1 67 317 ASN . 51434 1 68 318 ASN . 51434 1 69 319 ASP . 51434 1 70 320 LEU . 51434 1 71 321 GLY . 51434 1 72 322 PRO . 51434 1 73 323 ASN . 51434 1 74 324 TRP . 51434 1 75 325 ARG . 51434 1 76 326 ASP . 51434 1 77 327 LYS . 51434 1 78 328 LEU . 51434 1 79 329 GLU . 51434 1 80 330 TYR . 51434 1 81 331 PHE . 51434 1 82 332 GLU . 51434 1 83 333 GLU . 51434 1 84 334 ARG . 51434 1 85 335 PRO . 51434 1 86 336 PHE . 51434 1 87 337 ALA . 51434 1 88 338 ALA . 51434 1 89 339 ALA . 51434 1 90 340 SER . 51434 1 91 341 ILE . 51434 1 92 342 GLY . 51434 1 93 343 GLN . 51434 1 94 344 VAL . 51434 1 95 345 HIS . 51434 1 96 346 LEU . 51434 1 97 347 ALA . 51434 1 98 348 ARG . 51434 1 99 349 MET . 51434 1 100 350 LYS . 51434 1 101 351 GLY . 51434 1 102 352 GLY . 51434 1 103 353 ARG . 51434 1 104 354 GLU . 51434 1 105 355 VAL . 51434 1 106 356 ALA . 51434 1 107 357 MET . 51434 1 108 358 LYS . 51434 1 109 359 ILE . 51434 1 110 360 GLN . 51434 1 111 361 TYR . 51434 1 112 362 PRO . 51434 1 113 363 GLY . 51434 1 114 364 VAL . 51434 1 115 365 ALA . 51434 1 116 366 GLN . 51434 1 117 367 SER . 51434 1 118 368 ILE . 51434 1 119 369 ASN . 51434 1 120 370 SER . 51434 1 121 371 ASP . 51434 1 122 372 VAL . 51434 1 123 373 ASN . 51434 1 124 374 ASN . 51434 1 125 375 LEU . 51434 1 126 376 MET . 51434 1 127 377 ALA . 51434 1 128 378 VAL . 51434 1 129 379 LEU . 51434 1 130 380 ASN . 51434 1 131 381 MET . 51434 1 132 382 SER . 51434 1 133 383 ASN . 51434 1 134 384 MET . 51434 1 135 385 LEU . 51434 1 136 386 PRO . 51434 1 137 387 GLU . 51434 1 138 388 GLY . 51434 1 139 389 LEU . 51434 1 140 390 PHE . 51434 1 141 391 PRO . 51434 1 142 392 GLU . 51434 1 143 393 HIS . 51434 1 144 394 LEU . 51434 1 145 395 ILE . 51434 1 146 396 ASP . 51434 1 147 397 VAL . 51434 1 148 398 LEU . 51434 1 149 399 ARG . 51434 1 150 400 ARG . 51434 1 151 401 GLU . 51434 1 152 402 LEU . 51434 1 153 403 ALA . 51434 1 154 404 LEU . 51434 1 155 405 GLU . 51434 1 156 406 CYS . 51434 1 157 407 ASP . 51434 1 158 408 TYR . 51434 1 159 409 GLN . 51434 1 160 410 ARG . 51434 1 161 411 GLU . 51434 1 162 412 ALA . 51434 1 163 413 ALA . 51434 1 164 414 CYS . 51434 1 165 415 ALA . 51434 1 166 416 ARG . 51434 1 167 417 LYS . 51434 1 168 418 PHE . 51434 1 169 419 ARG . 51434 1 170 420 ASP . 51434 1 171 421 LEU . 51434 1 172 422 LEU . 51434 1 173 423 LYS . 51434 1 174 424 GLY . 51434 1 175 425 HIS . 51434 1 176 426 PRO . 51434 1 177 427 PHE . 51434 1 178 428 PHE . 51434 1 179 429 TYR . 51434 1 180 430 VAL . 51434 1 181 431 PRO . 51434 1 182 432 GLU . 51434 1 183 433 ILE . 51434 1 184 434 VAL . 51434 1 185 435 ASP . 51434 1 186 436 GLU . 51434 1 187 437 LEU . 51434 1 188 438 CYS . 51434 1 189 439 SER . 51434 1 190 440 PRO . 51434 1 191 441 HIS . 51434 1 192 442 VAL . 51434 1 193 443 LEU . 51434 1 194 444 THR . 51434 1 195 445 THR . 51434 1 196 446 GLU . 51434 1 197 447 LEU . 51434 1 198 448 VAL . 51434 1 199 449 SER . 51434 1 200 450 GLY . 51434 1 201 451 PHE . 51434 1 202 452 PRO . 51434 1 203 453 LEU . 51434 1 204 454 ASP . 51434 1 205 455 GLN . 51434 1 206 456 ALA . 51434 1 207 457 GLU . 51434 1 208 458 GLY . 51434 1 209 459 LEU . 51434 1 210 460 SER . 51434 1 211 461 GLN . 51434 1 212 462 GLU . 51434 1 213 463 ILE . 51434 1 214 464 ARG . 51434 1 215 465 ASN . 51434 1 216 466 GLU . 51434 1 217 467 ILE . 51434 1 218 468 CYS . 51434 1 219 469 TYR . 51434 1 220 470 ASN . 51434 1 221 471 ILE . 51434 1 222 472 LEU . 51434 1 223 473 VAL . 51434 1 224 474 LEU . 51434 1 225 475 CYS . 51434 1 226 476 LEU . 51434 1 227 477 ARG . 51434 1 228 478 GLU . 51434 1 229 479 LEU . 51434 1 230 480 PHE . 51434 1 231 481 GLU . 51434 1 232 482 PHE . 51434 1 233 483 HIS . 51434 1 234 484 PHE . 51434 1 235 485 MET . 51434 1 236 486 GLN . 51434 1 237 487 THR . 51434 1 238 488 ASP . 51434 1 239 489 PRO . 51434 1 240 490 ASN . 51434 1 241 491 TRP . 51434 1 242 492 SER . 51434 1 243 493 ASN . 51434 1 244 494 PHE . 51434 1 245 495 PHE . 51434 1 246 496 TYR . 51434 1 247 497 ASP . 51434 1 248 498 PRO . 51434 1 249 499 GLN . 51434 1 250 500 GLN . 51434 1 251 501 HIS . 51434 1 252 502 LYS . 51434 1 253 503 VAL . 51434 1 254 504 ALA . 51434 1 255 505 LEU . 51434 1 256 506 LEU . 51434 1 257 507 ASP . 51434 1 258 508 PHE . 51434 1 259 509 GLY . 51434 1 260 510 ALA . 51434 1 261 511 THR . 51434 1 262 512 ARG . 51434 1 263 513 GLU . 51434 1 264 514 TYR . 51434 1 265 515 ASP . 51434 1 266 516 ARG . 51434 1 267 517 SER . 51434 1 268 518 PHE . 51434 1 269 519 THR . 51434 1 270 520 ASP . 51434 1 271 521 LEU . 51434 1 272 522 TYR . 51434 1 273 523 ILE . 51434 1 274 524 GLN . 51434 1 275 525 ILE . 51434 1 276 526 ILE . 51434 1 277 527 ARG . 51434 1 278 528 ALA . 51434 1 279 529 ALA . 51434 1 280 530 ALA . 51434 1 281 531 ASP . 51434 1 282 532 ARG . 51434 1 283 533 ASP . 51434 1 284 534 ARG . 51434 1 285 535 GLU . 51434 1 286 536 THR . 51434 1 287 537 VAL . 51434 1 288 538 ARG . 51434 1 289 539 ALA . 51434 1 290 540 LYS . 51434 1 291 541 SER . 51434 1 292 542 ILE . 51434 1 293 543 GLU . 51434 1 294 544 MET . 51434 1 295 545 LYS . 51434 1 296 546 PHE . 51434 1 297 547 LEU . 51434 1 298 548 THR . 51434 1 299 549 GLY . 51434 1 300 550 TYR . 51434 1 301 551 GLU . 51434 1 302 552 VAL . 51434 1 303 553 LYS . 51434 1 304 554 VAL . 51434 1 305 555 MET . 51434 1 306 556 GLU . 51434 1 307 557 ASP . 51434 1 308 558 ALA . 51434 1 309 559 HIS . 51434 1 310 560 LEU . 51434 1 311 561 ASP . 51434 1 312 562 ALA . 51434 1 313 563 ILE . 51434 1 314 564 LEU . 51434 1 315 565 ILE . 51434 1 316 566 LEU . 51434 1 317 567 GLY . 51434 1 318 568 GLU . 51434 1 319 569 ALA . 51434 1 320 570 PHE . 51434 1 321 571 ALA . 51434 1 322 572 SER . 51434 1 323 573 ASP . 51434 1 324 574 GLU . 51434 1 325 575 PRO . 51434 1 326 576 PHE . 51434 1 327 577 ASP . 51434 1 328 578 PHE . 51434 1 329 579 GLY . 51434 1 330 580 THR . 51434 1 331 581 GLN . 51434 1 332 582 SER . 51434 1 333 583 THR . 51434 1 334 584 THR . 51434 1 335 585 GLU . 51434 1 336 586 LYS . 51434 1 337 587 ILE . 51434 1 338 588 HIS . 51434 1 339 589 ASN . 51434 1 340 590 LEU . 51434 1 341 591 ILE . 51434 1 342 592 PRO . 51434 1 343 593 VAL . 51434 1 344 594 MET . 51434 1 345 595 LEU . 51434 1 346 596 ARG . 51434 1 347 597 HIS . 51434 1 348 598 ARG . 51434 1 349 599 LEU . 51434 1 350 600 VAL . 51434 1 351 601 PRO . 51434 1 352 602 PRO . 51434 1 353 603 PRO . 51434 1 354 604 GLU . 51434 1 355 605 GLU . 51434 1 356 606 THR . 51434 1 357 607 TYR . 51434 1 358 608 SER . 51434 1 359 609 LEU . 51434 1 360 610 HIS . 51434 1 361 611 ARG . 51434 1 362 612 LYS . 51434 1 363 613 MET . 51434 1 364 614 GLY . 51434 1 365 615 GLY . 51434 1 366 616 SER . 51434 1 367 617 PHE . 51434 1 368 618 LEU . 51434 1 369 619 ILE . 51434 1 370 620 CYS . 51434 1 371 621 SER . 51434 1 372 622 LYS . 51434 1 373 623 LEU . 51434 1 374 624 LYS . 51434 1 375 625 ALA . 51434 1 376 626 ARG . 51434 1 377 627 PHE . 51434 1 378 628 PRO . 51434 1 379 629 CYS . 51434 1 380 630 LYS . 51434 1 381 631 ALA . 51434 1 382 632 MET . 51434 1 383 633 PHE . 51434 1 384 634 GLU . 51434 1 385 635 GLU . 51434 1 386 636 ALA . 51434 1 387 637 TYR . 51434 1 388 638 SER . 51434 1 389 639 ASN . 51434 1 390 640 TYR . 51434 1 391 641 CYS . 51434 1 392 642 LYS . 51434 1 393 643 ARG . 51434 1 394 644 GLN . 51434 1 395 645 ALA . 51434 1 396 646 GLN . 51434 1 397 647 GLN . 51434 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 51434 1 . SER 2 2 51434 1 . PRO 3 3 51434 1 . PHE 4 4 51434 1 . LEU 5 5 51434 1 . SER 6 6 51434 1 . GLU 7 7 51434 1 . ALA 8 8 51434 1 . ASN 9 9 51434 1 . ALA 10 10 51434 1 . GLU 11 11 51434 1 . ARG 12 12 51434 1 . ILE 13 13 51434 1 . VAL 14 14 51434 1 . ARG 15 15 51434 1 . THR 16 16 51434 1 . LEU 17 17 51434 1 . CYS 18 18 51434 1 . LYS 19 19 51434 1 . VAL 20 20 51434 1 . ARG 21 21 51434 1 . GLY 22 22 51434 1 . ALA 23 23 51434 1 . ALA 24 24 51434 1 . LEU 25 25 51434 1 . LYS 26 26 51434 1 . LEU 27 27 51434 1 . GLY 28 28 51434 1 . GLN 29 29 51434 1 . MET 30 30 51434 1 . LEU 31 31 51434 1 . SER 32 32 51434 1 . ILE 33 33 51434 1 . GLN 34 34 51434 1 . ASP 35 35 51434 1 . ASP 36 36 51434 1 . ALA 37 37 51434 1 . PHE 38 38 51434 1 . ILE 39 39 51434 1 . ASN 40 40 51434 1 . PRO 41 41 51434 1 . HIS 42 42 51434 1 . LEU 43 43 51434 1 . ALA 44 44 51434 1 . LYS 45 45 51434 1 . ILE 46 46 51434 1 . PHE 47 47 51434 1 . GLU 48 48 51434 1 . ARG 49 49 51434 1 . VAL 50 50 51434 1 . ARG 51 51 51434 1 . GLN 52 52 51434 1 . SER 53 53 51434 1 . ALA 54 54 51434 1 . ASP 55 55 51434 1 . PHE 56 56 51434 1 . MET 57 57 51434 1 . PRO 58 58 51434 1 . LEU 59 59 51434 1 . LYS 60 60 51434 1 . GLN 61 61 51434 1 . MET 62 62 51434 1 . MET 63 63 51434 1 . LYS 64 64 51434 1 . THR 65 65 51434 1 . LEU 66 66 51434 1 . ASN 67 67 51434 1 . ASN 68 68 51434 1 . ASP 69 69 51434 1 . LEU 70 70 51434 1 . GLY 71 71 51434 1 . PRO 72 72 51434 1 . ASN 73 73 51434 1 . TRP 74 74 51434 1 . ARG 75 75 51434 1 . ASP 76 76 51434 1 . LYS 77 77 51434 1 . LEU 78 78 51434 1 . GLU 79 79 51434 1 . TYR 80 80 51434 1 . PHE 81 81 51434 1 . GLU 82 82 51434 1 . GLU 83 83 51434 1 . ARG 84 84 51434 1 . PRO 85 85 51434 1 . PHE 86 86 51434 1 . ALA 87 87 51434 1 . ALA 88 88 51434 1 . ALA 89 89 51434 1 . SER 90 90 51434 1 . ILE 91 91 51434 1 . GLY 92 92 51434 1 . GLN 93 93 51434 1 . VAL 94 94 51434 1 . HIS 95 95 51434 1 . LEU 96 96 51434 1 . ALA 97 97 51434 1 . ARG 98 98 51434 1 . MET 99 99 51434 1 . LYS 100 100 51434 1 . GLY 101 101 51434 1 . GLY 102 102 51434 1 . ARG 103 103 51434 1 . GLU 104 104 51434 1 . VAL 105 105 51434 1 . ALA 106 106 51434 1 . MET 107 107 51434 1 . LYS 108 108 51434 1 . ILE 109 109 51434 1 . GLN 110 110 51434 1 . TYR 111 111 51434 1 . PRO 112 112 51434 1 . GLY 113 113 51434 1 . VAL 114 114 51434 1 . ALA 115 115 51434 1 . GLN 116 116 51434 1 . SER 117 117 51434 1 . ILE 118 118 51434 1 . ASN 119 119 51434 1 . SER 120 120 51434 1 . ASP 121 121 51434 1 . VAL 122 122 51434 1 . ASN 123 123 51434 1 . ASN 124 124 51434 1 . LEU 125 125 51434 1 . MET 126 126 51434 1 . ALA 127 127 51434 1 . VAL 128 128 51434 1 . LEU 129 129 51434 1 . ASN 130 130 51434 1 . MET 131 131 51434 1 . SER 132 132 51434 1 . ASN 133 133 51434 1 . MET 134 134 51434 1 . LEU 135 135 51434 1 . PRO 136 136 51434 1 . GLU 137 137 51434 1 . GLY 138 138 51434 1 . LEU 139 139 51434 1 . PHE 140 140 51434 1 . PRO 141 141 51434 1 . GLU 142 142 51434 1 . HIS 143 143 51434 1 . LEU 144 144 51434 1 . ILE 145 145 51434 1 . ASP 146 146 51434 1 . VAL 147 147 51434 1 . LEU 148 148 51434 1 . ARG 149 149 51434 1 . ARG 150 150 51434 1 . GLU 151 151 51434 1 . LEU 152 152 51434 1 . ALA 153 153 51434 1 . LEU 154 154 51434 1 . GLU 155 155 51434 1 . CYS 156 156 51434 1 . ASP 157 157 51434 1 . TYR 158 158 51434 1 . GLN 159 159 51434 1 . ARG 160 160 51434 1 . GLU 161 161 51434 1 . ALA 162 162 51434 1 . ALA 163 163 51434 1 . CYS 164 164 51434 1 . ALA 165 165 51434 1 . ARG 166 166 51434 1 . LYS 167 167 51434 1 . PHE 168 168 51434 1 . ARG 169 169 51434 1 . ASP 170 170 51434 1 . LEU 171 171 51434 1 . LEU 172 172 51434 1 . LYS 173 173 51434 1 . GLY 174 174 51434 1 . HIS 175 175 51434 1 . PRO 176 176 51434 1 . PHE 177 177 51434 1 . PHE 178 178 51434 1 . TYR 179 179 51434 1 . VAL 180 180 51434 1 . PRO 181 181 51434 1 . GLU 182 182 51434 1 . ILE 183 183 51434 1 . VAL 184 184 51434 1 . ASP 185 185 51434 1 . GLU 186 186 51434 1 . LEU 187 187 51434 1 . CYS 188 188 51434 1 . SER 189 189 51434 1 . PRO 190 190 51434 1 . HIS 191 191 51434 1 . VAL 192 192 51434 1 . LEU 193 193 51434 1 . THR 194 194 51434 1 . THR 195 195 51434 1 . GLU 196 196 51434 1 . LEU 197 197 51434 1 . VAL 198 198 51434 1 . SER 199 199 51434 1 . GLY 200 200 51434 1 . PHE 201 201 51434 1 . PRO 202 202 51434 1 . LEU 203 203 51434 1 . ASP 204 204 51434 1 . GLN 205 205 51434 1 . ALA 206 206 51434 1 . GLU 207 207 51434 1 . GLY 208 208 51434 1 . LEU 209 209 51434 1 . SER 210 210 51434 1 . GLN 211 211 51434 1 . GLU 212 212 51434 1 . ILE 213 213 51434 1 . ARG 214 214 51434 1 . ASN 215 215 51434 1 . GLU 216 216 51434 1 . ILE 217 217 51434 1 . CYS 218 218 51434 1 . TYR 219 219 51434 1 . ASN 220 220 51434 1 . ILE 221 221 51434 1 . LEU 222 222 51434 1 . VAL 223 223 51434 1 . LEU 224 224 51434 1 . CYS 225 225 51434 1 . LEU 226 226 51434 1 . ARG 227 227 51434 1 . GLU 228 228 51434 1 . LEU 229 229 51434 1 . PHE 230 230 51434 1 . GLU 231 231 51434 1 . PHE 232 232 51434 1 . HIS 233 233 51434 1 . PHE 234 234 51434 1 . MET 235 235 51434 1 . GLN 236 236 51434 1 . THR 237 237 51434 1 . ASP 238 238 51434 1 . PRO 239 239 51434 1 . ASN 240 240 51434 1 . TRP 241 241 51434 1 . SER 242 242 51434 1 . ASN 243 243 51434 1 . PHE 244 244 51434 1 . PHE 245 245 51434 1 . TYR 246 246 51434 1 . ASP 247 247 51434 1 . PRO 248 248 51434 1 . GLN 249 249 51434 1 . GLN 250 250 51434 1 . HIS 251 251 51434 1 . LYS 252 252 51434 1 . VAL 253 253 51434 1 . ALA 254 254 51434 1 . LEU 255 255 51434 1 . LEU 256 256 51434 1 . ASP 257 257 51434 1 . PHE 258 258 51434 1 . GLY 259 259 51434 1 . ALA 260 260 51434 1 . THR 261 261 51434 1 . ARG 262 262 51434 1 . GLU 263 263 51434 1 . TYR 264 264 51434 1 . ASP 265 265 51434 1 . ARG 266 266 51434 1 . SER 267 267 51434 1 . PHE 268 268 51434 1 . THR 269 269 51434 1 . ASP 270 270 51434 1 . LEU 271 271 51434 1 . TYR 272 272 51434 1 . ILE 273 273 51434 1 . GLN 274 274 51434 1 . ILE 275 275 51434 1 . ILE 276 276 51434 1 . ARG 277 277 51434 1 . ALA 278 278 51434 1 . ALA 279 279 51434 1 . ALA 280 280 51434 1 . ASP 281 281 51434 1 . ARG 282 282 51434 1 . ASP 283 283 51434 1 . ARG 284 284 51434 1 . GLU 285 285 51434 1 . THR 286 286 51434 1 . VAL 287 287 51434 1 . ARG 288 288 51434 1 . ALA 289 289 51434 1 . LYS 290 290 51434 1 . SER 291 291 51434 1 . ILE 292 292 51434 1 . GLU 293 293 51434 1 . MET 294 294 51434 1 . LYS 295 295 51434 1 . PHE 296 296 51434 1 . LEU 297 297 51434 1 . THR 298 298 51434 1 . GLY 299 299 51434 1 . TYR 300 300 51434 1 . GLU 301 301 51434 1 . VAL 302 302 51434 1 . LYS 303 303 51434 1 . VAL 304 304 51434 1 . MET 305 305 51434 1 . GLU 306 306 51434 1 . ASP 307 307 51434 1 . ALA 308 308 51434 1 . HIS 309 309 51434 1 . LEU 310 310 51434 1 . ASP 311 311 51434 1 . ALA 312 312 51434 1 . ILE 313 313 51434 1 . LEU 314 314 51434 1 . ILE 315 315 51434 1 . LEU 316 316 51434 1 . GLY 317 317 51434 1 . GLU 318 318 51434 1 . ALA 319 319 51434 1 . PHE 320 320 51434 1 . ALA 321 321 51434 1 . SER 322 322 51434 1 . ASP 323 323 51434 1 . GLU 324 324 51434 1 . PRO 325 325 51434 1 . PHE 326 326 51434 1 . ASP 327 327 51434 1 . PHE 328 328 51434 1 . GLY 329 329 51434 1 . THR 330 330 51434 1 . GLN 331 331 51434 1 . SER 332 332 51434 1 . THR 333 333 51434 1 . THR 334 334 51434 1 . GLU 335 335 51434 1 . LYS 336 336 51434 1 . ILE 337 337 51434 1 . HIS 338 338 51434 1 . ASN 339 339 51434 1 . LEU 340 340 51434 1 . ILE 341 341 51434 1 . PRO 342 342 51434 1 . VAL 343 343 51434 1 . MET 344 344 51434 1 . LEU 345 345 51434 1 . ARG 346 346 51434 1 . HIS 347 347 51434 1 . ARG 348 348 51434 1 . LEU 349 349 51434 1 . VAL 350 350 51434 1 . PRO 351 351 51434 1 . PRO 352 352 51434 1 . PRO 353 353 51434 1 . GLU 354 354 51434 1 . GLU 355 355 51434 1 . THR 356 356 51434 1 . TYR 357 357 51434 1 . SER 358 358 51434 1 . LEU 359 359 51434 1 . HIS 360 360 51434 1 . ARG 361 361 51434 1 . LYS 362 362 51434 1 . MET 363 363 51434 1 . GLY 364 364 51434 1 . GLY 365 365 51434 1 . SER 366 366 51434 1 . PHE 367 367 51434 1 . LEU 368 368 51434 1 . ILE 369 369 51434 1 . CYS 370 370 51434 1 . SER 371 371 51434 1 . LYS 372 372 51434 1 . LEU 373 373 51434 1 . LYS 374 374 51434 1 . ALA 375 375 51434 1 . ARG 376 376 51434 1 . PHE 377 377 51434 1 . PRO 378 378 51434 1 . CYS 379 379 51434 1 . LYS 380 380 51434 1 . ALA 381 381 51434 1 . MET 382 382 51434 1 . PHE 383 383 51434 1 . GLU 384 384 51434 1 . GLU 385 385 51434 1 . ALA 386 386 51434 1 . TYR 387 387 51434 1 . SER 388 388 51434 1 . ASN 389 389 51434 1 . TYR 390 390 51434 1 . CYS 391 391 51434 1 . LYS 392 392 51434 1 . ARG 393 393 51434 1 . GLN 394 394 51434 1 . ALA 395 395 51434 1 . GLN 396 396 51434 1 . GLN 397 397 51434 1 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 51434 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51434 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 51434 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pVP68K . . . 51434 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51434 _Sample.ID 1 _Sample.Name COQ8A _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 COQ8A 'U-2H; U-15N; [13C,1H]-Id1,Ld1/2,Vg1/2' . . 1 $entity_1 . . 50 . . uM . . . . 51434 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51434 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51434 1 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 51434 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51434 _Sample.ID 2 _Sample.Name 'COQ8A - Val only' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 COQ8A 'U-2H; U-15N; [13C,1H]-Vg1/2' . . 1 $entity_1 . . 50 . . uM . . . . 51434 2 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51434 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51434 2 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 51434 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51434 _Sample.ID 3 _Sample.Name 'COQ8A - mutants' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 COQ8A 'U-2H; U-15N; [13C,1H]-Id1,Ld1/2,Vg1/2' . . 1 $entity_1 . . 50 . . uM . . . . 51434 3 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51434 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51434 3 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 51434 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 51434 _Sample.ID 4 _Sample.Name 'COQ8A - 4D NOESY' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 COQ8A 'U-2H; U-15N; [13C,1H]-Id1,Ld1/2,Vg1/2' . . 1 $entity_1 . . 175 . . uM . . . . 51434 4 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51434 4 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51434 4 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 51434 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 51434 _Sample.ID 5 _Sample.Name 'COQ8A - 3D NOESY' _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 COQ8A 'U-2H; U-15N; [13C,1H]-Id1,Ld1/2,Vg1/2' . . 1 $entity_1 . . 175 . . uM . . . . 51434 5 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51434 5 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51434 5 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 51434 5 5 MgCl2 'natural abundance' . . . . . . 5 . . mM . . . . 51434 5 6 AMP-PNP 'natural abundance' . . . . . . 2 . . mM . . . . 51434 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 51434 _Sample.ID 6 _Sample.Name 'COQ8A - short mixing NOESY' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 COQ8A 'U-2H; U-15N; [13C,1H]-Ld1/2-13C,Vg1/2-13C' . . 1 $entity_1 . . 175 . . uM 50 . . . 51434 6 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51434 6 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51434 6 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 51434 6 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 51434 _Sample_condition_list.ID 1 _Sample_condition_list.Name COQ8A _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 pH 7.2 . pH 51434 1 pressure 1 . atm 51434 1 temperature 303 . K 51434 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 51434 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'COQ8A - D2O' _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 pD 6.8 . pD 51434 2 pressure 1 . atm 51434 2 temperature 303 . K 51434 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51434 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51434 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51434 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51434 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 51434 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 750 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51434 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Varian 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51434 _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 . . . . . . . . . . . . . . . . . 51434 1 2 '2D 1H-13C HMQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51434 1 3 '2D 1H-13C HMQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51434 1 4 '4D 13C-separated NOESY' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51434 1 5 '3D 13C-separated NOESY' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51434 1 6 '3D 13C-separated NOESY' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51434 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 51434 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'COQ8A apo' _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51434 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51434 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 51434 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'COQ8A apo' _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' . . . 51434 1 2 '2D 1H-13C HMQC' . . . 51434 1 3 '2D 1H-13C HMQC' . . . 51434 1 4 '4D 13C-separated NOESY' . . . 51434 1 5 '3D 13C-separated NOESY' . . . 51434 1 6 '3D 13C-separated NOESY' . . . 51434 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 . . 51434 1 2 $software_2 . . 51434 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 13 13 ILE HD11 H 1 0.729 0.000 . 1 . . . . . 263 ILE HD11 . 51434 1 2 . 1 . 1 13 13 ILE HD12 H 1 0.729 0.000 . 1 . . . . . 263 ILE HD12 . 51434 1 3 . 1 . 1 13 13 ILE HD13 H 1 0.729 0.000 . 1 . . . . . 263 ILE HD13 . 51434 1 4 . 1 . 1 13 13 ILE CD1 C 13 13.387 0.000 . 1 . . . . . 263 ILE CD1 . 51434 1 5 . 1 . 1 14 14 VAL HG11 H 1 0.740 0.000 . 2 . . . . . 264 VAL HG11 . 51434 1 6 . 1 . 1 14 14 VAL HG12 H 1 0.740 0.000 . 2 . . . . . 264 VAL HG12 . 51434 1 7 . 1 . 1 14 14 VAL HG13 H 1 0.740 0.000 . 2 . . . . . 264 VAL HG13 . 51434 1 8 . 1 . 1 14 14 VAL HG21 H 1 1.025 0.000 . 2 . . . . . 264 VAL HG21 . 51434 1 9 . 1 . 1 14 14 VAL HG22 H 1 1.025 0.000 . 2 . . . . . 264 VAL HG22 . 51434 1 10 . 1 . 1 14 14 VAL HG23 H 1 1.025 0.000 . 2 . . . . . 264 VAL HG23 . 51434 1 11 . 1 . 1 14 14 VAL CG1 C 13 21.066 0.000 . 2 . . . . . 264 VAL CG1 . 51434 1 12 . 1 . 1 14 14 VAL CG2 C 13 24.108 0.000 . 2 . . . . . 264 VAL CG2 . 51434 1 13 . 1 . 1 17 17 LEU HD11 H 1 0.532 0.000 . 2 . . . . . 267 LEU HD11 . 51434 1 14 . 1 . 1 17 17 LEU HD12 H 1 0.532 0.000 . 2 . . . . . 267 LEU HD12 . 51434 1 15 . 1 . 1 17 17 LEU HD13 H 1 0.532 0.000 . 2 . . . . . 267 LEU HD13 . 51434 1 16 . 1 . 1 17 17 LEU HD21 H 1 0.399 0.000 . 2 . . . . . 267 LEU HD21 . 51434 1 17 . 1 . 1 17 17 LEU HD22 H 1 0.399 0.000 . 2 . . . . . 267 LEU HD22 . 51434 1 18 . 1 . 1 17 17 LEU HD23 H 1 0.399 0.000 . 2 . . . . . 267 LEU HD23 . 51434 1 19 . 1 . 1 17 17 LEU CD1 C 13 23.499 0.000 . 2 . . . . . 267 LEU CD1 . 51434 1 20 . 1 . 1 17 17 LEU CD2 C 13 25.381 0.000 . 2 . . . . . 267 LEU CD2 . 51434 1 21 . 1 . 1 20 20 VAL HG11 H 1 0.964 0.000 . 2 . . . . . 270 VAL HG11 . 51434 1 22 . 1 . 1 20 20 VAL HG12 H 1 0.964 0.000 . 2 . . . . . 270 VAL HG12 . 51434 1 23 . 1 . 1 20 20 VAL HG13 H 1 0.964 0.000 . 2 . . . . . 270 VAL HG13 . 51434 1 24 . 1 . 1 20 20 VAL HG21 H 1 0.917 0.000 . 2 . . . . . 270 VAL HG21 . 51434 1 25 . 1 . 1 20 20 VAL HG22 H 1 0.917 0.000 . 2 . . . . . 270 VAL HG22 . 51434 1 26 . 1 . 1 20 20 VAL HG23 H 1 0.917 0.000 . 2 . . . . . 270 VAL HG23 . 51434 1 27 . 1 . 1 20 20 VAL CG1 C 13 19.305 0.000 . 2 . . . . . 270 VAL CG1 . 51434 1 28 . 1 . 1 20 20 VAL CG2 C 13 22.824 0.000 . 2 . . . . . 270 VAL CG2 . 51434 1 29 . 1 . 1 25 25 LEU HD11 H 1 0.793 0.000 . 2 . . . . . 275 LEU HD11 . 51434 1 30 . 1 . 1 25 25 LEU HD12 H 1 0.793 0.000 . 2 . . . . . 275 LEU HD12 . 51434 1 31 . 1 . 1 25 25 LEU HD13 H 1 0.793 0.000 . 2 . . . . . 275 LEU HD13 . 51434 1 32 . 1 . 1 25 25 LEU HD21 H 1 0.833 0.000 . 2 . . . . . 275 LEU HD21 . 51434 1 33 . 1 . 1 25 25 LEU HD22 H 1 0.833 0.000 . 2 . . . . . 275 LEU HD22 . 51434 1 34 . 1 . 1 25 25 LEU HD23 H 1 0.833 0.000 . 2 . . . . . 275 LEU HD23 . 51434 1 35 . 1 . 1 25 25 LEU CD1 C 13 22.259 0.000 . 2 . . . . . 275 LEU CD1 . 51434 1 36 . 1 . 1 25 25 LEU CD2 C 13 25.277 0.000 . 2 . . . . . 275 LEU CD2 . 51434 1 37 . 1 . 1 33 33 ILE HD11 H 1 0.394 0.000 . 1 . . . . . 283 ILE HD11 . 51434 1 38 . 1 . 1 33 33 ILE HD12 H 1 0.394 0.000 . 1 . . . . . 283 ILE HD12 . 51434 1 39 . 1 . 1 33 33 ILE HD13 H 1 0.394 0.000 . 1 . . . . . 283 ILE HD13 . 51434 1 40 . 1 . 1 33 33 ILE CD1 C 13 12.917 0.000 . 1 . . . . . 283 ILE CD1 . 51434 1 41 . 1 . 1 46 46 ILE HD11 H 1 0.703 0.000 . 1 . . . . . 296 ILE HD11 . 51434 1 42 . 1 . 1 46 46 ILE HD12 H 1 0.703 0.000 . 1 . . . . . 296 ILE HD12 . 51434 1 43 . 1 . 1 46 46 ILE HD13 H 1 0.703 0.000 . 1 . . . . . 296 ILE HD13 . 51434 1 44 . 1 . 1 46 46 ILE CD1 C 13 12.707 0.000 . 1 . . . . . 296 ILE CD1 . 51434 1 45 . 1 . 1 50 50 VAL HG11 H 1 0.954 0.000 . 2 . . . . . 300 VAL HG11 . 51434 1 46 . 1 . 1 50 50 VAL HG12 H 1 0.954 0.000 . 2 . . . . . 300 VAL HG12 . 51434 1 47 . 1 . 1 50 50 VAL HG13 H 1 0.954 0.000 . 2 . . . . . 300 VAL HG13 . 51434 1 48 . 1 . 1 50 50 VAL HG21 H 1 0.777 0.000 . 2 . . . . . 300 VAL HG21 . 51434 1 49 . 1 . 1 50 50 VAL HG22 H 1 0.777 0.000 . 2 . . . . . 300 VAL HG22 . 51434 1 50 . 1 . 1 50 50 VAL HG23 H 1 0.777 0.000 . 2 . . . . . 300 VAL HG23 . 51434 1 51 . 1 . 1 50 50 VAL CG1 C 13 23.721 0.000 . 2 . . . . . 300 VAL CG1 . 51434 1 52 . 1 . 1 50 50 VAL CG2 C 13 21.126 0.000 . 2 . . . . . 300 VAL CG2 . 51434 1 53 . 1 . 1 66 66 LEU HD11 H 1 0.011 0.000 . 2 . . . . . 316 LEU HD11 . 51434 1 54 . 1 . 1 66 66 LEU HD12 H 1 0.011 0.000 . 2 . . . . . 316 LEU HD12 . 51434 1 55 . 1 . 1 66 66 LEU HD13 H 1 0.011 0.000 . 2 . . . . . 316 LEU HD13 . 51434 1 56 . 1 . 1 66 66 LEU HD21 H 1 -0.216 0.000 . 2 . . . . . 316 LEU HD21 . 51434 1 57 . 1 . 1 66 66 LEU HD22 H 1 -0.216 0.000 . 2 . . . . . 316 LEU HD22 . 51434 1 58 . 1 . 1 66 66 LEU HD23 H 1 -0.216 0.000 . 2 . . . . . 316 LEU HD23 . 51434 1 59 . 1 . 1 66 66 LEU CD1 C 13 22.958 0.000 . 2 . . . . . 316 LEU CD1 . 51434 1 60 . 1 . 1 66 66 LEU CD2 C 13 24.463 0.000 . 2 . . . . . 316 LEU CD2 . 51434 1 61 . 1 . 1 70 70 LEU HD11 H 1 0.679 0.000 . 2 . . . . . 320 LEU HD11 . 51434 1 62 . 1 . 1 70 70 LEU HD12 H 1 0.679 0.000 . 2 . . . . . 320 LEU HD12 . 51434 1 63 . 1 . 1 70 70 LEU HD13 H 1 0.679 0.000 . 2 . . . . . 320 LEU HD13 . 51434 1 64 . 1 . 1 70 70 LEU HD21 H 1 0.463 0.000 . 2 . . . . . 320 LEU HD21 . 51434 1 65 . 1 . 1 70 70 LEU HD22 H 1 0.463 0.000 . 2 . . . . . 320 LEU HD22 . 51434 1 66 . 1 . 1 70 70 LEU HD23 H 1 0.463 0.000 . 2 . . . . . 320 LEU HD23 . 51434 1 67 . 1 . 1 70 70 LEU CD1 C 13 21.898 0.000 . 2 . . . . . 320 LEU CD1 . 51434 1 68 . 1 . 1 70 70 LEU CD2 C 13 25.737 0.000 . 2 . . . . . 320 LEU CD2 . 51434 1 69 . 1 . 1 78 78 LEU HD11 H 1 0.918 0.000 . 2 . . . . . 328 LEU HD11 . 51434 1 70 . 1 . 1 78 78 LEU HD12 H 1 0.918 0.000 . 2 . . . . . 328 LEU HD12 . 51434 1 71 . 1 . 1 78 78 LEU HD13 H 1 0.918 0.000 . 2 . . . . . 328 LEU HD13 . 51434 1 72 . 1 . 1 78 78 LEU HD21 H 1 1.188 0.000 . 2 . . . . . 328 LEU HD21 . 51434 1 73 . 1 . 1 78 78 LEU HD22 H 1 1.188 0.000 . 2 . . . . . 328 LEU HD22 . 51434 1 74 . 1 . 1 78 78 LEU HD23 H 1 1.188 0.000 . 2 . . . . . 328 LEU HD23 . 51434 1 75 . 1 . 1 78 78 LEU CD1 C 13 23.533 0.000 . 2 . . . . . 328 LEU CD1 . 51434 1 76 . 1 . 1 78 78 LEU CD2 C 13 27.262 0.000 . 2 . . . . . 328 LEU CD2 . 51434 1 77 . 1 . 1 91 91 ILE HD11 H 1 0.838 0.000 . 1 . . . . . 341 ILE HD11 . 51434 1 78 . 1 . 1 91 91 ILE HD12 H 1 0.838 0.000 . 1 . . . . . 341 ILE HD12 . 51434 1 79 . 1 . 1 91 91 ILE HD13 H 1 0.838 0.000 . 1 . . . . . 341 ILE HD13 . 51434 1 80 . 1 . 1 91 91 ILE CD1 C 13 15.293 0.000 . 1 . . . . . 341 ILE CD1 . 51434 1 81 . 1 . 1 94 94 VAL HG11 H 1 0.621 0.000 . 2 . . . . . 344 VAL HG11 . 51434 1 82 . 1 . 1 94 94 VAL HG12 H 1 0.621 0.000 . 2 . . . . . 344 VAL HG12 . 51434 1 83 . 1 . 1 94 94 VAL HG13 H 1 0.621 0.000 . 2 . . . . . 344 VAL HG13 . 51434 1 84 . 1 . 1 94 94 VAL HG21 H 1 0.667 0.000 . 2 . . . . . 344 VAL HG21 . 51434 1 85 . 1 . 1 94 94 VAL HG22 H 1 0.667 0.000 . 2 . . . . . 344 VAL HG22 . 51434 1 86 . 1 . 1 94 94 VAL HG23 H 1 0.667 0.000 . 2 . . . . . 344 VAL HG23 . 51434 1 87 . 1 . 1 94 94 VAL CG1 C 13 19.983 0.000 . 2 . . . . . 344 VAL CG1 . 51434 1 88 . 1 . 1 94 94 VAL CG2 C 13 22.484 0.000 . 2 . . . . . 344 VAL CG2 . 51434 1 89 . 1 . 1 105 105 VAL HG11 H 1 0.597 0.000 . 2 . . . . . 355 VAL HG11 . 51434 1 90 . 1 . 1 105 105 VAL HG12 H 1 0.597 0.000 . 2 . . . . . 355 VAL HG12 . 51434 1 91 . 1 . 1 105 105 VAL HG13 H 1 0.597 0.000 . 2 . . . . . 355 VAL HG13 . 51434 1 92 . 1 . 1 105 105 VAL HG21 H 1 0.685 0.000 . 2 . . . . . 355 VAL HG21 . 51434 1 93 . 1 . 1 105 105 VAL HG22 H 1 0.685 0.000 . 2 . . . . . 355 VAL HG22 . 51434 1 94 . 1 . 1 105 105 VAL HG23 H 1 0.685 0.000 . 2 . . . . . 355 VAL HG23 . 51434 1 95 . 1 . 1 105 105 VAL CG1 C 13 18.353 0.000 . 2 . . . . . 355 VAL CG1 . 51434 1 96 . 1 . 1 105 105 VAL CG2 C 13 21.831 0.000 . 2 . . . . . 355 VAL CG2 . 51434 1 97 . 1 . 1 109 109 ILE HD11 H 1 0.803 0.000 . 1 . . . . . 359 ILE HD11 . 51434 1 98 . 1 . 1 109 109 ILE HD12 H 1 0.803 0.000 . 1 . . . . . 359 ILE HD12 . 51434 1 99 . 1 . 1 109 109 ILE HD13 H 1 0.803 0.000 . 1 . . . . . 359 ILE HD13 . 51434 1 100 . 1 . 1 109 109 ILE CD1 C 13 15.159 0.000 . 1 . . . . . 359 ILE CD1 . 51434 1 101 . 1 . 1 114 114 VAL HG11 H 1 1.191 0.000 . 2 . . . . . 364 VAL HG11 . 51434 1 102 . 1 . 1 114 114 VAL HG12 H 1 1.191 0.000 . 2 . . . . . 364 VAL HG12 . 51434 1 103 . 1 . 1 114 114 VAL HG13 H 1 1.191 0.000 . 2 . . . . . 364 VAL HG13 . 51434 1 104 . 1 . 1 114 114 VAL HG21 H 1 1.113 0.000 . 2 . . . . . 364 VAL HG21 . 51434 1 105 . 1 . 1 114 114 VAL HG22 H 1 1.113 0.000 . 2 . . . . . 364 VAL HG22 . 51434 1 106 . 1 . 1 114 114 VAL HG23 H 1 1.113 0.000 . 2 . . . . . 364 VAL HG23 . 51434 1 107 . 1 . 1 114 114 VAL CG1 C 13 22.359 0.000 . 2 . . . . . 364 VAL CG1 . 51434 1 108 . 1 . 1 114 114 VAL CG2 C 13 21.230 0.000 . 2 . . . . . 364 VAL CG2 . 51434 1 109 . 1 . 1 118 118 ILE HD11 H 1 0.870 0.000 . 1 . . . . . 368 ILE HD11 . 51434 1 110 . 1 . 1 118 118 ILE HD12 H 1 0.870 0.000 . 1 . . . . . 368 ILE HD12 . 51434 1 111 . 1 . 1 118 118 ILE HD13 H 1 0.870 0.000 . 1 . . . . . 368 ILE HD13 . 51434 1 112 . 1 . 1 118 118 ILE CD1 C 13 13.135 0.000 . 1 . . . . . 368 ILE CD1 . 51434 1 113 . 1 . 1 122 122 VAL HG11 H 1 0.985 0.000 . 2 . . . . . 372 VAL HG11 . 51434 1 114 . 1 . 1 122 122 VAL HG12 H 1 0.985 0.000 . 2 . . . . . 372 VAL HG12 . 51434 1 115 . 1 . 1 122 122 VAL HG13 H 1 0.985 0.000 . 2 . . . . . 372 VAL HG13 . 51434 1 116 . 1 . 1 122 122 VAL HG21 H 1 0.973 0.000 . 2 . . . . . 372 VAL HG21 . 51434 1 117 . 1 . 1 122 122 VAL HG22 H 1 0.973 0.000 . 2 . . . . . 372 VAL HG22 . 51434 1 118 . 1 . 1 122 122 VAL HG23 H 1 0.973 0.000 . 2 . . . . . 372 VAL HG23 . 51434 1 119 . 1 . 1 122 122 VAL CG1 C 13 24.277 0.000 . 2 . . . . . 372 VAL CG1 . 51434 1 120 . 1 . 1 122 122 VAL CG2 C 13 22.904 0.000 . 2 . . . . . 372 VAL CG2 . 51434 1 121 . 1 . 1 125 125 LEU HD11 H 1 0.810 0.000 . 2 . . . . . 375 LEU HD11 . 51434 1 122 . 1 . 1 125 125 LEU HD12 H 1 0.810 0.000 . 2 . . . . . 375 LEU HD12 . 51434 1 123 . 1 . 1 125 125 LEU HD13 H 1 0.810 0.000 . 2 . . . . . 375 LEU HD13 . 51434 1 124 . 1 . 1 125 125 LEU HD21 H 1 0.833 0.000 . 2 . . . . . 375 LEU HD21 . 51434 1 125 . 1 . 1 125 125 LEU HD22 H 1 0.833 0.000 . 2 . . . . . 375 LEU HD22 . 51434 1 126 . 1 . 1 125 125 LEU HD23 H 1 0.833 0.000 . 2 . . . . . 375 LEU HD23 . 51434 1 127 . 1 . 1 125 125 LEU CD1 C 13 27.128 0.000 . 2 . . . . . 375 LEU CD1 . 51434 1 128 . 1 . 1 125 125 LEU CD2 C 13 24.249 0.000 . 2 . . . . . 375 LEU CD2 . 51434 1 129 . 1 . 1 128 128 VAL HG11 H 1 1.017 0.000 . 2 . . . . . 378 VAL HG11 . 51434 1 130 . 1 . 1 128 128 VAL HG12 H 1 1.017 0.000 . 2 . . . . . 378 VAL HG12 . 51434 1 131 . 1 . 1 128 128 VAL HG13 H 1 1.017 0.000 . 2 . . . . . 378 VAL HG13 . 51434 1 132 . 1 . 1 128 128 VAL HG21 H 1 0.893 0.000 . 2 . . . . . 378 VAL HG21 . 51434 1 133 . 1 . 1 128 128 VAL HG22 H 1 0.893 0.000 . 2 . . . . . 378 VAL HG22 . 51434 1 134 . 1 . 1 128 128 VAL HG23 H 1 0.893 0.000 . 2 . . . . . 378 VAL HG23 . 51434 1 135 . 1 . 1 128 128 VAL CG1 C 13 22.832 0.000 . 2 . . . . . 378 VAL CG1 . 51434 1 136 . 1 . 1 128 128 VAL CG2 C 13 21.021 0.000 . 2 . . . . . 378 VAL CG2 . 51434 1 137 . 1 . 1 129 129 LEU HD11 H 1 0.731 0.000 . 2 . . . . . 379 LEU HD11 . 51434 1 138 . 1 . 1 129 129 LEU HD12 H 1 0.731 0.000 . 2 . . . . . 379 LEU HD12 . 51434 1 139 . 1 . 1 129 129 LEU HD13 H 1 0.731 0.000 . 2 . . . . . 379 LEU HD13 . 51434 1 140 . 1 . 1 129 129 LEU HD21 H 1 0.832 0.000 . 2 . . . . . 379 LEU HD21 . 51434 1 141 . 1 . 1 129 129 LEU HD22 H 1 0.832 0.000 . 2 . . . . . 379 LEU HD22 . 51434 1 142 . 1 . 1 129 129 LEU HD23 H 1 0.832 0.000 . 2 . . . . . 379 LEU HD23 . 51434 1 143 . 1 . 1 129 129 LEU CD1 C 13 22.101 0.000 . 2 . . . . . 379 LEU CD1 . 51434 1 144 . 1 . 1 129 129 LEU CD2 C 13 26.241 0.000 . 2 . . . . . 379 LEU CD2 . 51434 1 145 . 1 . 1 145 145 ILE HD11 H 1 0.859 0.000 . 1 . . . . . 395 ILE HD11 . 51434 1 146 . 1 . 1 145 145 ILE HD12 H 1 0.859 0.000 . 1 . . . . . 395 ILE HD12 . 51434 1 147 . 1 . 1 145 145 ILE HD13 H 1 0.859 0.000 . 1 . . . . . 395 ILE HD13 . 51434 1 148 . 1 . 1 145 145 ILE CD1 C 13 12.877 0.000 . 1 . . . . . 395 ILE CD1 . 51434 1 149 . 1 . 1 152 152 LEU HD11 H 1 0.726 0.000 . 2 . . . . . 402 LEU HD11 . 51434 1 150 . 1 . 1 152 152 LEU HD12 H 1 0.726 0.000 . 2 . . . . . 402 LEU HD12 . 51434 1 151 . 1 . 1 152 152 LEU HD13 H 1 0.726 0.000 . 2 . . . . . 402 LEU HD13 . 51434 1 152 . 1 . 1 152 152 LEU HD21 H 1 0.723 0.000 . 2 . . . . . 402 LEU HD21 . 51434 1 153 . 1 . 1 152 152 LEU HD22 H 1 0.723 0.000 . 2 . . . . . 402 LEU HD22 . 51434 1 154 . 1 . 1 152 152 LEU HD23 H 1 0.723 0.000 . 2 . . . . . 402 LEU HD23 . 51434 1 155 . 1 . 1 152 152 LEU CD1 C 13 25.642 0.000 . 2 . . . . . 402 LEU CD1 . 51434 1 156 . 1 . 1 152 152 LEU CD2 C 13 22.290 0.000 . 2 . . . . . 402 LEU CD2 . 51434 1 157 . 1 . 1 180 180 VAL HG11 H 1 0.936 0.000 . 1 . . . . . 430 VAL HG11 . 51434 1 158 . 1 . 1 180 180 VAL HG12 H 1 0.936 0.000 . 1 . . . . . 430 VAL HG12 . 51434 1 159 . 1 . 1 180 180 VAL HG13 H 1 0.936 0.000 . 1 . . . . . 430 VAL HG13 . 51434 1 160 . 1 . 1 180 180 VAL CG1 C 13 21.331 0.000 . 1 . . . . . 430 VAL CG1 . 51434 1 161 . 1 . 1 184 184 VAL HG11 H 1 0.682 0.000 . 2 . . . . . 434 VAL HG11 . 51434 1 162 . 1 . 1 184 184 VAL HG12 H 1 0.682 0.000 . 2 . . . . . 434 VAL HG12 . 51434 1 163 . 1 . 1 184 184 VAL HG13 H 1 0.682 0.000 . 2 . . . . . 434 VAL HG13 . 51434 1 164 . 1 . 1 184 184 VAL HG21 H 1 0.941 0.000 . 2 . . . . . 434 VAL HG21 . 51434 1 165 . 1 . 1 184 184 VAL HG22 H 1 0.941 0.000 . 2 . . . . . 434 VAL HG22 . 51434 1 166 . 1 . 1 184 184 VAL HG23 H 1 0.941 0.000 . 2 . . . . . 434 VAL HG23 . 51434 1 167 . 1 . 1 184 184 VAL CG1 C 13 19.091 0.000 . 2 . . . . . 434 VAL CG1 . 51434 1 168 . 1 . 1 184 184 VAL CG2 C 13 21.108 0.000 . 2 . . . . . 434 VAL CG2 . 51434 1 169 . 1 . 1 187 187 LEU HD11 H 1 1.019 0.000 . 2 . . . . . 437 LEU HD11 . 51434 1 170 . 1 . 1 187 187 LEU HD12 H 1 1.019 0.000 . 2 . . . . . 437 LEU HD12 . 51434 1 171 . 1 . 1 187 187 LEU HD13 H 1 1.019 0.000 . 2 . . . . . 437 LEU HD13 . 51434 1 172 . 1 . 1 187 187 LEU HD21 H 1 1.029 0.000 . 2 . . . . . 437 LEU HD21 . 51434 1 173 . 1 . 1 187 187 LEU HD22 H 1 1.029 0.000 . 2 . . . . . 437 LEU HD22 . 51434 1 174 . 1 . 1 187 187 LEU HD23 H 1 1.029 0.000 . 2 . . . . . 437 LEU HD23 . 51434 1 175 . 1 . 1 187 187 LEU CD1 C 13 23.263 0.000 . 2 . . . . . 437 LEU CD1 . 51434 1 176 . 1 . 1 187 187 LEU CD2 C 13 26.941 0.000 . 2 . . . . . 437 LEU CD2 . 51434 1 177 . 1 . 1 192 192 VAL HG11 H 1 0.781 0.000 . 2 . . . . . 442 VAL HG11 . 51434 1 178 . 1 . 1 192 192 VAL HG12 H 1 0.781 0.000 . 2 . . . . . 442 VAL HG12 . 51434 1 179 . 1 . 1 192 192 VAL HG13 H 1 0.781 0.000 . 2 . . . . . 442 VAL HG13 . 51434 1 180 . 1 . 1 192 192 VAL HG21 H 1 0.674 0.000 . 2 . . . . . 442 VAL HG21 . 51434 1 181 . 1 . 1 192 192 VAL HG22 H 1 0.674 0.000 . 2 . . . . . 442 VAL HG22 . 51434 1 182 . 1 . 1 192 192 VAL HG23 H 1 0.674 0.000 . 2 . . . . . 442 VAL HG23 . 51434 1 183 . 1 . 1 192 192 VAL CG1 C 13 21.028 0.000 . 2 . . . . . 442 VAL CG1 . 51434 1 184 . 1 . 1 192 192 VAL CG2 C 13 21.768 0.000 . 2 . . . . . 442 VAL CG2 . 51434 1 185 . 1 . 1 198 198 VAL HG11 H 1 0.442 0.000 . 2 . . . . . 448 VAL HG11 . 51434 1 186 . 1 . 1 198 198 VAL HG12 H 1 0.442 0.000 . 2 . . . . . 448 VAL HG12 . 51434 1 187 . 1 . 1 198 198 VAL HG13 H 1 0.442 0.000 . 2 . . . . . 448 VAL HG13 . 51434 1 188 . 1 . 1 198 198 VAL HG21 H 1 0.632 0.000 . 2 . . . . . 448 VAL HG21 . 51434 1 189 . 1 . 1 198 198 VAL HG22 H 1 0.632 0.000 . 2 . . . . . 448 VAL HG22 . 51434 1 190 . 1 . 1 198 198 VAL HG23 H 1 0.632 0.000 . 2 . . . . . 448 VAL HG23 . 51434 1 191 . 1 . 1 198 198 VAL CG1 C 13 19.506 0.000 . 2 . . . . . 448 VAL CG1 . 51434 1 192 . 1 . 1 198 198 VAL CG2 C 13 21.653 0.000 . 2 . . . . . 448 VAL CG2 . 51434 1 193 . 1 . 1 203 203 LEU HD11 H 1 0.764 0.000 . 2 . . . . . 453 LEU HD11 . 51434 1 194 . 1 . 1 203 203 LEU HD12 H 1 0.764 0.000 . 2 . . . . . 453 LEU HD12 . 51434 1 195 . 1 . 1 203 203 LEU HD13 H 1 0.764 0.000 . 2 . . . . . 453 LEU HD13 . 51434 1 196 . 1 . 1 203 203 LEU HD21 H 1 0.774 0.000 . 2 . . . . . 453 LEU HD21 . 51434 1 197 . 1 . 1 203 203 LEU HD22 H 1 0.774 0.000 . 2 . . . . . 453 LEU HD22 . 51434 1 198 . 1 . 1 203 203 LEU HD23 H 1 0.774 0.000 . 2 . . . . . 453 LEU HD23 . 51434 1 199 . 1 . 1 203 203 LEU CD1 C 13 23.368 0.000 . 2 . . . . . 453 LEU CD1 . 51434 1 200 . 1 . 1 203 203 LEU CD2 C 13 25.991 0.000 . 2 . . . . . 453 LEU CD2 . 51434 1 201 . 1 . 1 209 209 LEU HD11 H 1 1.086 0.000 . 2 . . . . . 459 LEU HD11 . 51434 1 202 . 1 . 1 209 209 LEU HD12 H 1 1.086 0.000 . 2 . . . . . 459 LEU HD12 . 51434 1 203 . 1 . 1 209 209 LEU HD13 H 1 1.086 0.000 . 2 . . . . . 459 LEU HD13 . 51434 1 204 . 1 . 1 209 209 LEU HD21 H 1 0.901 0.000 . 2 . . . . . 459 LEU HD21 . 51434 1 205 . 1 . 1 209 209 LEU HD22 H 1 0.901 0.000 . 2 . . . . . 459 LEU HD22 . 51434 1 206 . 1 . 1 209 209 LEU HD23 H 1 0.901 0.000 . 2 . . . . . 459 LEU HD23 . 51434 1 207 . 1 . 1 209 209 LEU CD1 C 13 22.111 0.000 . 2 . . . . . 459 LEU CD1 . 51434 1 208 . 1 . 1 209 209 LEU CD2 C 13 26.629 0.000 . 2 . . . . . 459 LEU CD2 . 51434 1 209 . 1 . 1 213 213 ILE HD11 H 1 0.945 0.000 . 1 . . . . . 463 ILE HD11 . 51434 1 210 . 1 . 1 213 213 ILE HD12 H 1 0.945 0.000 . 1 . . . . . 463 ILE HD12 . 51434 1 211 . 1 . 1 213 213 ILE HD13 H 1 0.945 0.000 . 1 . . . . . 463 ILE HD13 . 51434 1 212 . 1 . 1 213 213 ILE CD1 C 13 11.485 0.000 . 1 . . . . . 463 ILE CD1 . 51434 1 213 . 1 . 1 217 217 ILE HD11 H 1 0.022 0.000 . 1 . . . . . 467 ILE HD11 . 51434 1 214 . 1 . 1 217 217 ILE HD12 H 1 0.022 0.000 . 1 . . . . . 467 ILE HD12 . 51434 1 215 . 1 . 1 217 217 ILE HD13 H 1 0.022 0.000 . 1 . . . . . 467 ILE HD13 . 51434 1 216 . 1 . 1 217 217 ILE CD1 C 13 13.714 0.000 . 1 . . . . . 467 ILE CD1 . 51434 1 217 . 1 . 1 221 221 ILE HD11 H 1 0.273 0.000 . 1 . . . . . 471 ILE HD11 . 51434 1 218 . 1 . 1 221 221 ILE HD12 H 1 0.273 0.000 . 1 . . . . . 471 ILE HD12 . 51434 1 219 . 1 . 1 221 221 ILE HD13 H 1 0.273 0.000 . 1 . . . . . 471 ILE HD13 . 51434 1 220 . 1 . 1 221 221 ILE CD1 C 13 13.675 0.000 . 1 . . . . . 471 ILE CD1 . 51434 1 221 . 1 . 1 224 224 LEU HD11 H 1 0.116 0.000 . 2 . . . . . 474 LEU HD11 . 51434 1 222 . 1 . 1 224 224 LEU HD12 H 1 0.116 0.000 . 2 . . . . . 474 LEU HD12 . 51434 1 223 . 1 . 1 224 224 LEU HD13 H 1 0.116 0.000 . 2 . . . . . 474 LEU HD13 . 51434 1 224 . 1 . 1 224 224 LEU HD21 H 1 0.962 0.000 . 2 . . . . . 474 LEU HD21 . 51434 1 225 . 1 . 1 224 224 LEU HD22 H 1 0.962 0.000 . 2 . . . . . 474 LEU HD22 . 51434 1 226 . 1 . 1 224 224 LEU HD23 H 1 0.962 0.000 . 2 . . . . . 474 LEU HD23 . 51434 1 227 . 1 . 1 224 224 LEU CD1 C 13 24.591 0.000 . 2 . . . . . 474 LEU CD1 . 51434 1 228 . 1 . 1 224 224 LEU CD2 C 13 23.387 0.000 . 2 . . . . . 474 LEU CD2 . 51434 1 229 . 1 . 1 253 253 VAL HG11 H 1 1.166 0.000 . 2 . . . . . 503 VAL HG11 . 51434 1 230 . 1 . 1 253 253 VAL HG12 H 1 1.166 0.000 . 2 . . . . . 503 VAL HG12 . 51434 1 231 . 1 . 1 253 253 VAL HG13 H 1 1.166 0.000 . 2 . . . . . 503 VAL HG13 . 51434 1 232 . 1 . 1 253 253 VAL HG21 H 1 0.859 0.000 . 2 . . . . . 503 VAL HG21 . 51434 1 233 . 1 . 1 253 253 VAL HG22 H 1 0.859 0.000 . 2 . . . . . 503 VAL HG22 . 51434 1 234 . 1 . 1 253 253 VAL HG23 H 1 0.859 0.000 . 2 . . . . . 503 VAL HG23 . 51434 1 235 . 1 . 1 253 253 VAL CG1 C 13 23.234 0.000 . 2 . . . . . 503 VAL CG1 . 51434 1 236 . 1 . 1 253 253 VAL CG2 C 13 25.657 0.000 . 2 . . . . . 503 VAL CG2 . 51434 1 237 . 1 . 1 255 255 LEU HD11 H 1 0.420 0.000 . 2 . . . . . 505 LEU HD11 . 51434 1 238 . 1 . 1 255 255 LEU HD12 H 1 0.420 0.000 . 2 . . . . . 505 LEU HD12 . 51434 1 239 . 1 . 1 255 255 LEU HD13 H 1 0.420 0.000 . 2 . . . . . 505 LEU HD13 . 51434 1 240 . 1 . 1 255 255 LEU HD21 H 1 0.290 0.000 . 2 . . . . . 505 LEU HD21 . 51434 1 241 . 1 . 1 255 255 LEU HD22 H 1 0.290 0.000 . 2 . . . . . 505 LEU HD22 . 51434 1 242 . 1 . 1 255 255 LEU HD23 H 1 0.290 0.000 . 2 . . . . . 505 LEU HD23 . 51434 1 243 . 1 . 1 255 255 LEU CD1 C 13 25.048 0.000 . 2 . . . . . 505 LEU CD1 . 51434 1 244 . 1 . 1 255 255 LEU CD2 C 13 24.726 0.000 . 2 . . . . . 505 LEU CD2 . 51434 1 245 . 1 . 1 256 256 LEU HD11 H 1 0.525 0.000 . 2 . . . . . 506 LEU HD11 . 51434 1 246 . 1 . 1 256 256 LEU HD12 H 1 0.525 0.000 . 2 . . . . . 506 LEU HD12 . 51434 1 247 . 1 . 1 256 256 LEU HD13 H 1 0.525 0.000 . 2 . . . . . 506 LEU HD13 . 51434 1 248 . 1 . 1 256 256 LEU HD21 H 1 0.436 0.000 . 2 . . . . . 506 LEU HD21 . 51434 1 249 . 1 . 1 256 256 LEU HD22 H 1 0.436 0.000 . 2 . . . . . 506 LEU HD22 . 51434 1 250 . 1 . 1 256 256 LEU HD23 H 1 0.436 0.000 . 2 . . . . . 506 LEU HD23 . 51434 1 251 . 1 . 1 256 256 LEU CD1 C 13 24.253 0.000 . 2 . . . . . 506 LEU CD1 . 51434 1 252 . 1 . 1 256 256 LEU CD2 C 13 24.709 0.000 . 2 . . . . . 506 LEU CD2 . 51434 1 253 . 1 . 1 369 369 ILE HD11 H 1 0.556 0.000 . 1 . . . . . 619 ILE HD11 . 51434 1 254 . 1 . 1 369 369 ILE HD12 H 1 0.556 0.000 . 1 . . . . . 619 ILE HD12 . 51434 1 255 . 1 . 1 369 369 ILE HD13 H 1 0.556 0.000 . 1 . . . . . 619 ILE HD13 . 51434 1 256 . 1 . 1 369 369 ILE CD1 C 13 13.681 0.000 . 1 . . . . . 619 ILE CD1 . 51434 1 257 . 1 . 1 373 373 LEU HD11 H 1 0.849 0.000 . 2 . . . . . 623 LEU HD11 . 51434 1 258 . 1 . 1 373 373 LEU HD12 H 1 0.849 0.000 . 2 . . . . . 623 LEU HD12 . 51434 1 259 . 1 . 1 373 373 LEU HD13 H 1 0.849 0.000 . 2 . . . . . 623 LEU HD13 . 51434 1 260 . 1 . 1 373 373 LEU HD21 H 1 0.917 0.000 . 2 . . . . . 623 LEU HD21 . 51434 1 261 . 1 . 1 373 373 LEU HD22 H 1 0.917 0.000 . 2 . . . . . 623 LEU HD22 . 51434 1 262 . 1 . 1 373 373 LEU HD23 H 1 0.917 0.000 . 2 . . . . . 623 LEU HD23 . 51434 1 263 . 1 . 1 373 373 LEU CD1 C 13 25.956 0.000 . 2 . . . . . 623 LEU CD1 . 51434 1 264 . 1 . 1 373 373 LEU CD2 C 13 23.109 0.000 . 2 . . . . . 623 LEU CD2 . 51434 1 stop_ save_