data_34940 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34940 _Entry.Title ; Human PEX5 TPR domain in complex with PEX14 KIPSWQIPV peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-27 _Entry.Accession_date 2024-07-27 _Entry.Last_release_date 2024-09-03 _Entry.Original_release_date 2024-09-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 L. Emmanouilidis L. . . . 34940 2 S. Gaussmann S. . . . 34940 3 M. Sattler M. . . . 34940 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Complex . 34940 Import . 34940 PEX14 . 34940 PEX5 . 34940 Peroxisome . 34940 'Protein Transport' . 34940 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34940 spectral_peak_list 1 34940 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 66 34940 '1H chemical shifts' 150 34940 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 . . 2024-09-05 . original BMRB . 34940 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9GAG 'BMRB Entry Tracking System' 34940 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34940 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Humain complexn PEX5 TPR domain with PEX14 KIPSWQIPV peptide ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 L. Emmanouilidis L. . . . 34940 1 2 S. Gaussmann S. . . . 34940 1 3 M. Sattler M. . . . 34940 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34940 _Assembly.ID 1 _Assembly.Name 'Peroxisomal targeting signal 1 receptor, Peroxisomal membrane protein PEX14' _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 unit_1 1 $entity_1 A A yes . . . . . . 34940 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34940 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34940 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DKGYQFEEENPLRDHPQPFE EGLRRLQEGDLPNAVLLFEA AVQQDPKHMEAWQYLGTTQA ENEQELLAISALRRCLELKP DNQTALMALAVSFTNESLQR QACEILRDWLRYTPAYAHLV TPAEEGAGGAGLGPSKRILG SLLSDSLFLEVKELFLAAVR LDPTSIDPDVQCGLGVLFNL SGEYDKAVDCFTAALSVRPN DYLLWNKLGATLANGNQSEE AVAAYRRALELQPGYIRSRY NLGISCINLGAHREAVEHFL EALNMQRKSRGPRGEGGAMS ENIWSTLRLALSMLGQSDAY GAADARDLSTLLTMFGLPQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 319 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 35246.699 _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 'PTS1 receptor' common 34940 1 PTS1-BP common 34940 1 PTS1R common 34940 1 Peroxin-5 common 34940 1 'Peroxisomal C-terminal targeting signal import receptor' common 34940 1 'Peroxisome receptor 1' common 34940 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 321 ASP . 34940 1 2 322 LYS . 34940 1 3 323 GLY . 34940 1 4 324 TYR . 34940 1 5 325 GLN . 34940 1 6 326 PHE . 34940 1 7 327 GLU . 34940 1 8 328 GLU . 34940 1 9 329 GLU . 34940 1 10 330 ASN . 34940 1 11 331 PRO . 34940 1 12 332 LEU . 34940 1 13 333 ARG . 34940 1 14 334 ASP . 34940 1 15 335 HIS . 34940 1 16 336 PRO . 34940 1 17 337 GLN . 34940 1 18 338 PRO . 34940 1 19 339 PHE . 34940 1 20 340 GLU . 34940 1 21 341 GLU . 34940 1 22 342 GLY . 34940 1 23 343 LEU . 34940 1 24 344 ARG . 34940 1 25 345 ARG . 34940 1 26 346 LEU . 34940 1 27 347 GLN . 34940 1 28 348 GLU . 34940 1 29 349 GLY . 34940 1 30 350 ASP . 34940 1 31 351 LEU . 34940 1 32 352 PRO . 34940 1 33 353 ASN . 34940 1 34 354 ALA . 34940 1 35 355 VAL . 34940 1 36 356 LEU . 34940 1 37 357 LEU . 34940 1 38 358 PHE . 34940 1 39 359 GLU . 34940 1 40 360 ALA . 34940 1 41 361 ALA . 34940 1 42 362 VAL . 34940 1 43 363 GLN . 34940 1 44 364 GLN . 34940 1 45 365 ASP . 34940 1 46 366 PRO . 34940 1 47 367 LYS . 34940 1 48 368 HIS . 34940 1 49 369 MET . 34940 1 50 370 GLU . 34940 1 51 371 ALA . 34940 1 52 372 TRP . 34940 1 53 373 GLN . 34940 1 54 374 TYR . 34940 1 55 375 LEU . 34940 1 56 376 GLY . 34940 1 57 377 THR . 34940 1 58 378 THR . 34940 1 59 379 GLN . 34940 1 60 380 ALA . 34940 1 61 381 GLU . 34940 1 62 382 ASN . 34940 1 63 383 GLU . 34940 1 64 384 GLN . 34940 1 65 385 GLU . 34940 1 66 386 LEU . 34940 1 67 387 LEU . 34940 1 68 388 ALA . 34940 1 69 389 ILE . 34940 1 70 390 SER . 34940 1 71 391 ALA . 34940 1 72 392 LEU . 34940 1 73 393 ARG . 34940 1 74 394 ARG . 34940 1 75 395 CYS . 34940 1 76 396 LEU . 34940 1 77 397 GLU . 34940 1 78 398 LEU . 34940 1 79 399 LYS . 34940 1 80 400 PRO . 34940 1 81 401 ASP . 34940 1 82 402 ASN . 34940 1 83 403 GLN . 34940 1 84 404 THR . 34940 1 85 405 ALA . 34940 1 86 406 LEU . 34940 1 87 407 MET . 34940 1 88 408 ALA . 34940 1 89 409 LEU . 34940 1 90 410 ALA . 34940 1 91 411 VAL . 34940 1 92 412 SER . 34940 1 93 413 PHE . 34940 1 94 414 THR . 34940 1 95 415 ASN . 34940 1 96 416 GLU . 34940 1 97 417 SER . 34940 1 98 418 LEU . 34940 1 99 419 GLN . 34940 1 100 420 ARG . 34940 1 101 421 GLN . 34940 1 102 422 ALA . 34940 1 103 423 CYS . 34940 1 104 424 GLU . 34940 1 105 425 ILE . 34940 1 106 426 LEU . 34940 1 107 427 ARG . 34940 1 108 428 ASP . 34940 1 109 429 TRP . 34940 1 110 430 LEU . 34940 1 111 431 ARG . 34940 1 112 432 TYR . 34940 1 113 433 THR . 34940 1 114 434 PRO . 34940 1 115 435 ALA . 34940 1 116 436 TYR . 34940 1 117 437 ALA . 34940 1 118 438 HIS . 34940 1 119 439 LEU . 34940 1 120 440 VAL . 34940 1 121 441 THR . 34940 1 122 442 PRO . 34940 1 123 443 ALA . 34940 1 124 444 GLU . 34940 1 125 445 GLU . 34940 1 126 446 GLY . 34940 1 127 447 ALA . 34940 1 128 448 GLY . 34940 1 129 449 GLY . 34940 1 130 450 ALA . 34940 1 131 451 GLY . 34940 1 132 452 LEU . 34940 1 133 453 GLY . 34940 1 134 454 PRO . 34940 1 135 455 SER . 34940 1 136 456 LYS . 34940 1 137 457 ARG . 34940 1 138 458 ILE . 34940 1 139 459 LEU . 34940 1 140 460 GLY . 34940 1 141 461 SER . 34940 1 142 462 LEU . 34940 1 143 463 LEU . 34940 1 144 464 SER . 34940 1 145 465 ASP . 34940 1 146 466 SER . 34940 1 147 467 LEU . 34940 1 148 468 PHE . 34940 1 149 469 LEU . 34940 1 150 470 GLU . 34940 1 151 471 VAL . 34940 1 152 472 LYS . 34940 1 153 473 GLU . 34940 1 154 474 LEU . 34940 1 155 475 PHE . 34940 1 156 476 LEU . 34940 1 157 477 ALA . 34940 1 158 478 ALA . 34940 1 159 479 VAL . 34940 1 160 480 ARG . 34940 1 161 481 LEU . 34940 1 162 482 ASP . 34940 1 163 483 PRO . 34940 1 164 484 THR . 34940 1 165 485 SER . 34940 1 166 486 ILE . 34940 1 167 487 ASP . 34940 1 168 488 PRO . 34940 1 169 489 ASP . 34940 1 170 490 VAL . 34940 1 171 491 GLN . 34940 1 172 492 CYS . 34940 1 173 493 GLY . 34940 1 174 494 LEU . 34940 1 175 495 GLY . 34940 1 176 496 VAL . 34940 1 177 497 LEU . 34940 1 178 498 PHE . 34940 1 179 499 ASN . 34940 1 180 500 LEU . 34940 1 181 501 SER . 34940 1 182 502 GLY . 34940 1 183 503 GLU . 34940 1 184 504 TYR . 34940 1 185 505 ASP . 34940 1 186 506 LYS . 34940 1 187 507 ALA . 34940 1 188 508 VAL . 34940 1 189 509 ASP . 34940 1 190 510 CYS . 34940 1 191 511 PHE . 34940 1 192 512 THR . 34940 1 193 513 ALA . 34940 1 194 514 ALA . 34940 1 195 515 LEU . 34940 1 196 516 SER . 34940 1 197 517 VAL . 34940 1 198 518 ARG . 34940 1 199 519 PRO . 34940 1 200 520 ASN . 34940 1 201 521 ASP . 34940 1 202 522 TYR . 34940 1 203 523 LEU . 34940 1 204 524 LEU . 34940 1 205 525 TRP . 34940 1 206 526 ASN . 34940 1 207 527 LYS . 34940 1 208 528 LEU . 34940 1 209 529 GLY . 34940 1 210 530 ALA . 34940 1 211 531 THR . 34940 1 212 532 LEU . 34940 1 213 533 ALA . 34940 1 214 534 ASN . 34940 1 215 535 GLY . 34940 1 216 536 ASN . 34940 1 217 537 GLN . 34940 1 218 538 SER . 34940 1 219 539 GLU . 34940 1 220 540 GLU . 34940 1 221 541 ALA . 34940 1 222 542 VAL . 34940 1 223 543 ALA . 34940 1 224 544 ALA . 34940 1 225 545 TYR . 34940 1 226 546 ARG . 34940 1 227 547 ARG . 34940 1 228 548 ALA . 34940 1 229 549 LEU . 34940 1 230 550 GLU . 34940 1 231 551 LEU . 34940 1 232 552 GLN . 34940 1 233 553 PRO . 34940 1 234 554 GLY . 34940 1 235 555 TYR . 34940 1 236 556 ILE . 34940 1 237 557 ARG . 34940 1 238 558 SER . 34940 1 239 559 ARG . 34940 1 240 560 TYR . 34940 1 241 561 ASN . 34940 1 242 562 LEU . 34940 1 243 563 GLY . 34940 1 244 564 ILE . 34940 1 245 565 SER . 34940 1 246 566 CYS . 34940 1 247 567 ILE . 34940 1 248 568 ASN . 34940 1 249 569 LEU . 34940 1 250 570 GLY . 34940 1 251 571 ALA . 34940 1 252 572 HIS . 34940 1 253 573 ARG . 34940 1 254 574 GLU . 34940 1 255 575 ALA . 34940 1 256 576 VAL . 34940 1 257 577 GLU . 34940 1 258 578 HIS . 34940 1 259 579 PHE . 34940 1 260 580 LEU . 34940 1 261 581 GLU . 34940 1 262 582 ALA . 34940 1 263 583 LEU . 34940 1 264 584 ASN . 34940 1 265 585 MET . 34940 1 266 586 GLN . 34940 1 267 587 ARG . 34940 1 268 588 LYS . 34940 1 269 589 SER . 34940 1 270 590 ARG . 34940 1 271 591 GLY . 34940 1 272 592 PRO . 34940 1 273 593 ARG . 34940 1 274 594 GLY . 34940 1 275 595 GLU . 34940 1 276 596 GLY . 34940 1 277 597 GLY . 34940 1 278 598 ALA . 34940 1 279 599 MET . 34940 1 280 600 SER . 34940 1 281 601 GLU . 34940 1 282 602 ASN . 34940 1 283 603 ILE . 34940 1 284 604 TRP . 34940 1 285 605 SER . 34940 1 286 606 THR . 34940 1 287 607 LEU . 34940 1 288 608 ARG . 34940 1 289 609 LEU . 34940 1 290 610 ALA . 34940 1 291 611 LEU . 34940 1 292 612 SER . 34940 1 293 613 MET . 34940 1 294 614 LEU . 34940 1 295 615 GLY . 34940 1 296 616 GLN . 34940 1 297 617 SER . 34940 1 298 618 ASP . 34940 1 299 619 ALA . 34940 1 300 620 TYR . 34940 1 301 621 GLY . 34940 1 302 622 ALA . 34940 1 303 623 ALA . 34940 1 304 624 ASP . 34940 1 305 625 ALA . 34940 1 306 626 ARG . 34940 1 307 627 ASP . 34940 1 308 628 LEU . 34940 1 309 629 SER . 34940 1 310 630 THR . 34940 1 311 631 LEU . 34940 1 312 632 LEU . 34940 1 313 633 THR . 34940 1 314 634 MET . 34940 1 315 635 PHE . 34940 1 316 636 GLY . 34940 1 317 637 LEU . 34940 1 318 638 PRO . 34940 1 319 639 GLN . 34940 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 34940 1 . LYS 2 2 34940 1 . GLY 3 3 34940 1 . TYR 4 4 34940 1 . GLN 5 5 34940 1 . PHE 6 6 34940 1 . GLU 7 7 34940 1 . GLU 8 8 34940 1 . GLU 9 9 34940 1 . ASN 10 10 34940 1 . PRO 11 11 34940 1 . LEU 12 12 34940 1 . ARG 13 13 34940 1 . ASP 14 14 34940 1 . HIS 15 15 34940 1 . PRO 16 16 34940 1 . GLN 17 17 34940 1 . PRO 18 18 34940 1 . PHE 19 19 34940 1 . GLU 20 20 34940 1 . GLU 21 21 34940 1 . GLY 22 22 34940 1 . LEU 23 23 34940 1 . ARG 24 24 34940 1 . ARG 25 25 34940 1 . LEU 26 26 34940 1 . GLN 27 27 34940 1 . GLU 28 28 34940 1 . GLY 29 29 34940 1 . ASP 30 30 34940 1 . LEU 31 31 34940 1 . PRO 32 32 34940 1 . ASN 33 33 34940 1 . ALA 34 34 34940 1 . VAL 35 35 34940 1 . LEU 36 36 34940 1 . LEU 37 37 34940 1 . PHE 38 38 34940 1 . GLU 39 39 34940 1 . ALA 40 40 34940 1 . ALA 41 41 34940 1 . VAL 42 42 34940 1 . GLN 43 43 34940 1 . GLN 44 44 34940 1 . ASP 45 45 34940 1 . PRO 46 46 34940 1 . LYS 47 47 34940 1 . HIS 48 48 34940 1 . MET 49 49 34940 1 . GLU 50 50 34940 1 . ALA 51 51 34940 1 . TRP 52 52 34940 1 . GLN 53 53 34940 1 . TYR 54 54 34940 1 . LEU 55 55 34940 1 . GLY 56 56 34940 1 . THR 57 57 34940 1 . THR 58 58 34940 1 . GLN 59 59 34940 1 . ALA 60 60 34940 1 . GLU 61 61 34940 1 . ASN 62 62 34940 1 . GLU 63 63 34940 1 . GLN 64 64 34940 1 . GLU 65 65 34940 1 . LEU 66 66 34940 1 . LEU 67 67 34940 1 . ALA 68 68 34940 1 . ILE 69 69 34940 1 . SER 70 70 34940 1 . ALA 71 71 34940 1 . LEU 72 72 34940 1 . ARG 73 73 34940 1 . ARG 74 74 34940 1 . CYS 75 75 34940 1 . LEU 76 76 34940 1 . GLU 77 77 34940 1 . LEU 78 78 34940 1 . LYS 79 79 34940 1 . PRO 80 80 34940 1 . ASP 81 81 34940 1 . ASN 82 82 34940 1 . GLN 83 83 34940 1 . THR 84 84 34940 1 . ALA 85 85 34940 1 . LEU 86 86 34940 1 . MET 87 87 34940 1 . ALA 88 88 34940 1 . LEU 89 89 34940 1 . ALA 90 90 34940 1 . VAL 91 91 34940 1 . SER 92 92 34940 1 . PHE 93 93 34940 1 . THR 94 94 34940 1 . ASN 95 95 34940 1 . GLU 96 96 34940 1 . SER 97 97 34940 1 . LEU 98 98 34940 1 . GLN 99 99 34940 1 . ARG 100 100 34940 1 . GLN 101 101 34940 1 . ALA 102 102 34940 1 . CYS 103 103 34940 1 . GLU 104 104 34940 1 . ILE 105 105 34940 1 . LEU 106 106 34940 1 . ARG 107 107 34940 1 . ASP 108 108 34940 1 . TRP 109 109 34940 1 . LEU 110 110 34940 1 . ARG 111 111 34940 1 . TYR 112 112 34940 1 . THR 113 113 34940 1 . PRO 114 114 34940 1 . ALA 115 115 34940 1 . TYR 116 116 34940 1 . ALA 117 117 34940 1 . HIS 118 118 34940 1 . LEU 119 119 34940 1 . VAL 120 120 34940 1 . THR 121 121 34940 1 . PRO 122 122 34940 1 . ALA 123 123 34940 1 . GLU 124 124 34940 1 . GLU 125 125 34940 1 . GLY 126 126 34940 1 . ALA 127 127 34940 1 . GLY 128 128 34940 1 . GLY 129 129 34940 1 . ALA 130 130 34940 1 . GLY 131 131 34940 1 . LEU 132 132 34940 1 . GLY 133 133 34940 1 . PRO 134 134 34940 1 . SER 135 135 34940 1 . LYS 136 136 34940 1 . ARG 137 137 34940 1 . ILE 138 138 34940 1 . LEU 139 139 34940 1 . GLY 140 140 34940 1 . SER 141 141 34940 1 . LEU 142 142 34940 1 . LEU 143 143 34940 1 . SER 144 144 34940 1 . ASP 145 145 34940 1 . SER 146 146 34940 1 . LEU 147 147 34940 1 . PHE 148 148 34940 1 . LEU 149 149 34940 1 . GLU 150 150 34940 1 . VAL 151 151 34940 1 . LYS 152 152 34940 1 . GLU 153 153 34940 1 . LEU 154 154 34940 1 . PHE 155 155 34940 1 . LEU 156 156 34940 1 . ALA 157 157 34940 1 . ALA 158 158 34940 1 . VAL 159 159 34940 1 . ARG 160 160 34940 1 . LEU 161 161 34940 1 . ASP 162 162 34940 1 . PRO 163 163 34940 1 . THR 164 164 34940 1 . SER 165 165 34940 1 . ILE 166 166 34940 1 . ASP 167 167 34940 1 . PRO 168 168 34940 1 . ASP 169 169 34940 1 . VAL 170 170 34940 1 . GLN 171 171 34940 1 . CYS 172 172 34940 1 . GLY 173 173 34940 1 . LEU 174 174 34940 1 . GLY 175 175 34940 1 . VAL 176 176 34940 1 . LEU 177 177 34940 1 . PHE 178 178 34940 1 . ASN 179 179 34940 1 . LEU 180 180 34940 1 . SER 181 181 34940 1 . GLY 182 182 34940 1 . GLU 183 183 34940 1 . TYR 184 184 34940 1 . ASP 185 185 34940 1 . LYS 186 186 34940 1 . ALA 187 187 34940 1 . VAL 188 188 34940 1 . ASP 189 189 34940 1 . CYS 190 190 34940 1 . PHE 191 191 34940 1 . THR 192 192 34940 1 . ALA 193 193 34940 1 . ALA 194 194 34940 1 . LEU 195 195 34940 1 . SER 196 196 34940 1 . VAL 197 197 34940 1 . ARG 198 198 34940 1 . PRO 199 199 34940 1 . ASN 200 200 34940 1 . ASP 201 201 34940 1 . TYR 202 202 34940 1 . LEU 203 203 34940 1 . LEU 204 204 34940 1 . TRP 205 205 34940 1 . ASN 206 206 34940 1 . LYS 207 207 34940 1 . LEU 208 208 34940 1 . GLY 209 209 34940 1 . ALA 210 210 34940 1 . THR 211 211 34940 1 . LEU 212 212 34940 1 . ALA 213 213 34940 1 . ASN 214 214 34940 1 . GLY 215 215 34940 1 . ASN 216 216 34940 1 . GLN 217 217 34940 1 . SER 218 218 34940 1 . GLU 219 219 34940 1 . GLU 220 220 34940 1 . ALA 221 221 34940 1 . VAL 222 222 34940 1 . ALA 223 223 34940 1 . ALA 224 224 34940 1 . TYR 225 225 34940 1 . ARG 226 226 34940 1 . ARG 227 227 34940 1 . ALA 228 228 34940 1 . LEU 229 229 34940 1 . GLU 230 230 34940 1 . LEU 231 231 34940 1 . GLN 232 232 34940 1 . PRO 233 233 34940 1 . GLY 234 234 34940 1 . TYR 235 235 34940 1 . ILE 236 236 34940 1 . ARG 237 237 34940 1 . SER 238 238 34940 1 . ARG 239 239 34940 1 . TYR 240 240 34940 1 . ASN 241 241 34940 1 . LEU 242 242 34940 1 . GLY 243 243 34940 1 . ILE 244 244 34940 1 . SER 245 245 34940 1 . CYS 246 246 34940 1 . ILE 247 247 34940 1 . ASN 248 248 34940 1 . LEU 249 249 34940 1 . GLY 250 250 34940 1 . ALA 251 251 34940 1 . HIS 252 252 34940 1 . ARG 253 253 34940 1 . GLU 254 254 34940 1 . ALA 255 255 34940 1 . VAL 256 256 34940 1 . GLU 257 257 34940 1 . HIS 258 258 34940 1 . PHE 259 259 34940 1 . LEU 260 260 34940 1 . GLU 261 261 34940 1 . ALA 262 262 34940 1 . LEU 263 263 34940 1 . ASN 264 264 34940 1 . MET 265 265 34940 1 . GLN 266 266 34940 1 . ARG 267 267 34940 1 . LYS 268 268 34940 1 . SER 269 269 34940 1 . ARG 270 270 34940 1 . GLY 271 271 34940 1 . PRO 272 272 34940 1 . ARG 273 273 34940 1 . GLY 274 274 34940 1 . GLU 275 275 34940 1 . GLY 276 276 34940 1 . GLY 277 277 34940 1 . ALA 278 278 34940 1 . MET 279 279 34940 1 . SER 280 280 34940 1 . GLU 281 281 34940 1 . ASN 282 282 34940 1 . ILE 283 283 34940 1 . TRP 284 284 34940 1 . SER 285 285 34940 1 . THR 286 286 34940 1 . LEU 287 287 34940 1 . ARG 288 288 34940 1 . LEU 289 289 34940 1 . ALA 290 290 34940 1 . LEU 291 291 34940 1 . SER 292 292 34940 1 . MET 293 293 34940 1 . LEU 294 294 34940 1 . GLY 295 295 34940 1 . GLN 296 296 34940 1 . SER 297 297 34940 1 . ASP 298 298 34940 1 . ALA 299 299 34940 1 . TYR 300 300 34940 1 . GLY 301 301 34940 1 . ALA 302 302 34940 1 . ALA 303 303 34940 1 . ASP 304 304 34940 1 . ALA 305 305 34940 1 . ARG 306 306 34940 1 . ASP 307 307 34940 1 . LEU 308 308 34940 1 . SER 309 309 34940 1 . THR 310 310 34940 1 . LEU 311 311 34940 1 . LEU 312 312 34940 1 . THR 313 313 34940 1 . MET 314 314 34940 1 . PHE 315 315 34940 1 . GLY 316 316 34940 1 . LEU 317 317 34940 1 . PRO 318 318 34940 1 . GLN 319 319 34940 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34940 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KIPSWQIPV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1068.287 _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 'PTS1 receptor-docking protein' common 34940 2 Peroxin-14 common 34940 2 'Peroxisomal membrane anchor protein PEX14' common 34940 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 1 237 LYS . 34940 2 2 238 ILE . 34940 2 3 239 PRO . 34940 2 4 240 SER . 34940 2 5 241 TRP . 34940 2 6 242 GLN . 34940 2 7 243 ILE . 34940 2 8 244 PRO . 34940 2 9 245 VAL . 34940 2 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 . LYS 1 1 34940 2 . ILE 2 2 34940 2 . PRO 3 3 34940 2 . SER 4 4 34940 2 . TRP 5 5 34940 2 . GLN 6 6 34940 2 . ILE 7 7 34940 2 . PRO 8 8 34940 2 . VAL 9 9 34940 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 34940 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'PEX5, PXR1' . 34940 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . PEX14 . 34940 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 34940 _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' . . 562 Escherichia coli . . . . . . . . . . 34940 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34940 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34940 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM PEX14 KIPSWQI, 20 mM sodium phosphate, 50 mM sodium chloride, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _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 PEX14 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34940 1 2 KIPSWQI 'natural abundance' . . 2 $entity_2 . . 1 . . mM . . . . 34940 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34940 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34940 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34940 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.4 mM [U-100% 13C; U-100% 15N; U-80% 2H] human PEX5 TPR domain, 4 mM PEX14 KIPSWQI, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _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 PEX14 '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 0.4 . . mM . . . . 34940 2 2 KIPSWQI 'natural abundance' . . 2 $entity_2 . . 4 . . mM . . . . 34940 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34940 2 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34940 2 5 'human PEX5 TPR domain' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . . . . . 0.4 . . mM . . . . 34940 2 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 34940 2 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 34940 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 83 . mM 34940 1 pH 6.5 . pH 34940 1 pressure 1 . atm 34940 1 temperature 298 . K 34940 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 34940 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 83 . mM 34940 2 pH 6.5 . pH 34940 2 pressure 1 . atm 34940 2 temperature 298 . K 34940 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34940 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34940 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34940 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34940 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34940 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34940 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34940 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 3 _Software.DOI . _Software.Details 'T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID SPARKY . . 34940 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34940 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34940 _Software.ID 4 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34940 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34940 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34940 _Software.ID 5 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details 'T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID SPARKY . . 34940 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34940 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 34940 _Software.ID 6 _Software.Type . _Software.Name CYANA _Software.Version 3.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34940 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34940 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 34940 _Software.ID 7 _Software.Type . _Software.Name HADDOCK _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 34940 7 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34940 7 'structure calculation' . 34940 7 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 34940 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34940 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 34940 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 900 . . . 34940 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 500 . . . 34940 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 34940 _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 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34940 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34940 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34940 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34940 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 34940 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 . . . . . . ppm . internal indirect . . . . . . 34940 1 H 1 . . . . . . ppm . internal direct . . . . . . 34940 1 N 15 . . . . . . ppm . internal indirect . . . . . . 34940 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 34940 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 '3D 1H-13C NOESY' . . . 34940 1 2 '2D 1H-1H NOESY' . . . 34940 1 3 '2D 1H-1H TOCSY' . . . 34940 1 4 '2D 1H-13C HSQC' . . . 34940 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 42 42 VAL HG11 H 1 -0.051 0.000 . 2 . . . . A 362 VAL HG11 . 34940 1 2 . 1 . 1 42 42 VAL HG12 H 1 -0.051 0.000 . 2 . . . . A 362 VAL HG12 . 34940 1 3 . 1 . 1 42 42 VAL HG13 H 1 -0.051 0.000 . 2 . . . . A 362 VAL HG13 . 34940 1 4 . 1 . 1 42 42 VAL HG21 H 1 -0.448 0.000 . 2 . . . . A 362 VAL HG21 . 34940 1 5 . 1 . 1 42 42 VAL HG22 H 1 -0.448 0.000 . 2 . . . . A 362 VAL HG22 . 34940 1 6 . 1 . 1 42 42 VAL HG23 H 1 -0.448 0.000 . 2 . . . . A 362 VAL HG23 . 34940 1 7 . 1 . 1 42 42 VAL CG1 C 13 20.087 0.000 . 1 . . . . A 362 VAL CG1 . 34940 1 8 . 1 . 1 42 42 VAL CG2 C 13 21.958 0.000 . 1 . . . . A 362 VAL CG2 . 34940 1 9 . 1 . 1 120 120 VAL HG11 H 1 0.657 0.000 . 2 . . . . A 440 VAL HG11 . 34940 1 10 . 1 . 1 120 120 VAL HG12 H 1 0.657 0.000 . 2 . . . . A 440 VAL HG12 . 34940 1 11 . 1 . 1 120 120 VAL HG13 H 1 0.657 0.000 . 2 . . . . A 440 VAL HG13 . 34940 1 12 . 1 . 1 120 120 VAL HG21 H 1 0.622 0.000 . 2 . . . . A 440 VAL HG21 . 34940 1 13 . 1 . 1 120 120 VAL HG22 H 1 0.622 0.000 . 2 . . . . A 440 VAL HG22 . 34940 1 14 . 1 . 1 120 120 VAL HG23 H 1 0.622 0.000 . 2 . . . . A 440 VAL HG23 . 34940 1 15 . 1 . 1 120 120 VAL CG1 C 13 22.722 0.000 . 1 . . . . A 440 VAL CG1 . 34940 1 16 . 1 . 1 120 120 VAL CG2 C 13 21.699 0.000 . 1 . . . . A 440 VAL CG2 . 34940 1 17 . 1 . 1 151 151 VAL HG11 H 1 0.942 0.000 . 2 . . . . A 471 VAL HG11 . 34940 1 18 . 1 . 1 151 151 VAL HG12 H 1 0.942 0.000 . 2 . . . . A 471 VAL HG12 . 34940 1 19 . 1 . 1 151 151 VAL HG13 H 1 0.942 0.000 . 2 . . . . A 471 VAL HG13 . 34940 1 20 . 1 . 1 151 151 VAL HG21 H 1 0.879 0.000 . 2 . . . . A 471 VAL HG21 . 34940 1 21 . 1 . 1 151 151 VAL HG22 H 1 0.879 0.000 . 2 . . . . A 471 VAL HG22 . 34940 1 22 . 1 . 1 151 151 VAL HG23 H 1 0.879 0.000 . 2 . . . . A 471 VAL HG23 . 34940 1 23 . 1 . 1 151 151 VAL CG1 C 13 25.057 0.000 . 1 . . . . A 471 VAL CG1 . 34940 1 24 . 1 . 1 151 151 VAL CG2 C 13 23.187 0.000 . 1 . . . . A 471 VAL CG2 . 34940 1 25 . 1 . 1 156 156 LEU HD11 H 1 0.865 0.002 . 2 . . . . A 476 LEU HD11 . 34940 1 26 . 1 . 1 156 156 LEU HD12 H 1 0.865 0.002 . 2 . . . . A 476 LEU HD12 . 34940 1 27 . 1 . 1 156 156 LEU HD13 H 1 0.865 0.002 . 2 . . . . A 476 LEU HD13 . 34940 1 28 . 1 . 1 156 156 LEU HD21 H 1 0.865 0.002 . 2 . . . . A 476 LEU HD21 . 34940 1 29 . 1 . 1 156 156 LEU HD22 H 1 0.865 0.002 . 2 . . . . A 476 LEU HD22 . 34940 1 30 . 1 . 1 156 156 LEU HD23 H 1 0.865 0.002 . 2 . . . . A 476 LEU HD23 . 34940 1 31 . 1 . 1 156 156 LEU CD1 C 13 23.927 0.008 . 1 . . . . A 476 LEU CD1 . 34940 1 32 . 1 . 1 156 156 LEU CD2 C 13 23.927 0.008 . 1 . . . . A 476 LEU CD2 . 34940 1 33 . 1 . 1 159 159 VAL HG11 H 1 0.853 0.002 . 2 . . . . A 479 VAL HG11 . 34940 1 34 . 1 . 1 159 159 VAL HG12 H 1 0.853 0.002 . 2 . . . . A 479 VAL HG12 . 34940 1 35 . 1 . 1 159 159 VAL HG13 H 1 0.853 0.002 . 2 . . . . A 479 VAL HG13 . 34940 1 36 . 1 . 1 159 159 VAL HG21 H 1 0.795 0.000 . 2 . . . . A 479 VAL HG21 . 34940 1 37 . 1 . 1 159 159 VAL HG22 H 1 0.795 0.000 . 2 . . . . A 479 VAL HG22 . 34940 1 38 . 1 . 1 159 159 VAL HG23 H 1 0.795 0.000 . 2 . . . . A 479 VAL HG23 . 34940 1 39 . 1 . 1 159 159 VAL CG1 C 13 23.042 0.124 . 1 . . . . A 479 VAL CG1 . 34940 1 40 . 1 . 1 159 159 VAL CG2 C 13 22.041 0.000 . 1 . . . . A 479 VAL CG2 . 34940 1 41 . 1 . 1 161 161 LEU HD11 H 1 0.957 0.000 . 2 . . . . A 481 LEU HD11 . 34940 1 42 . 1 . 1 161 161 LEU HD12 H 1 0.957 0.000 . 2 . . . . A 481 LEU HD12 . 34940 1 43 . 1 . 1 161 161 LEU HD13 H 1 0.957 0.000 . 2 . . . . A 481 LEU HD13 . 34940 1 44 . 1 . 1 161 161 LEU HD21 H 1 1.147 0.000 . 2 . . . . A 481 LEU HD21 . 34940 1 45 . 1 . 1 161 161 LEU HD22 H 1 1.147 0.000 . 2 . . . . A 481 LEU HD22 . 34940 1 46 . 1 . 1 161 161 LEU HD23 H 1 1.147 0.000 . 2 . . . . A 481 LEU HD23 . 34940 1 47 . 1 . 1 161 161 LEU CD1 C 13 24.638 0.000 . 1 . . . . A 481 LEU CD1 . 34940 1 48 . 1 . 1 161 161 LEU CD2 C 13 27.144 0.000 . 1 . . . . A 481 LEU CD2 . 34940 1 49 . 1 . 1 166 166 ILE HD11 H 1 0.520 0.002 . 1 . . . . A 486 ILE HD11 . 34940 1 50 . 1 . 1 166 166 ILE HD12 H 1 0.520 0.002 . 1 . . . . A 486 ILE HD12 . 34940 1 51 . 1 . 1 166 166 ILE HD13 H 1 0.520 0.002 . 1 . . . . A 486 ILE HD13 . 34940 1 52 . 1 . 1 166 166 ILE CD1 C 13 13.878 0.000 . 1 . . . . A 486 ILE CD1 . 34940 1 53 . 1 . 1 170 170 VAL HG11 H 1 0.716 0.000 . 2 . . . . A 490 VAL HG11 . 34940 1 54 . 1 . 1 170 170 VAL HG12 H 1 0.716 0.000 . 2 . . . . A 490 VAL HG12 . 34940 1 55 . 1 . 1 170 170 VAL HG13 H 1 0.716 0.000 . 2 . . . . A 490 VAL HG13 . 34940 1 56 . 1 . 1 170 170 VAL HG21 H 1 0.742 0.000 . 2 . . . . A 490 VAL HG21 . 34940 1 57 . 1 . 1 170 170 VAL HG22 H 1 0.742 0.000 . 2 . . . . A 490 VAL HG22 . 34940 1 58 . 1 . 1 170 170 VAL HG23 H 1 0.742 0.000 . 2 . . . . A 490 VAL HG23 . 34940 1 59 . 1 . 1 170 170 VAL CG1 C 13 25.113 0.000 . 1 . . . . A 490 VAL CG1 . 34940 1 60 . 1 . 1 170 170 VAL CG2 C 13 24.159 0.000 . 1 . . . . A 490 VAL CG2 . 34940 1 61 . 1 . 1 174 174 LEU HD11 H 1 0.267 0.000 . 2 . . . . A 494 LEU HD11 . 34940 1 62 . 1 . 1 174 174 LEU HD12 H 1 0.267 0.000 . 2 . . . . A 494 LEU HD12 . 34940 1 63 . 1 . 1 174 174 LEU HD13 H 1 0.267 0.000 . 2 . . . . A 494 LEU HD13 . 34940 1 64 . 1 . 1 174 174 LEU HD21 H 1 0.513 0.000 . 2 . . . . A 494 LEU HD21 . 34940 1 65 . 1 . 1 174 174 LEU HD22 H 1 0.513 0.000 . 2 . . . . A 494 LEU HD22 . 34940 1 66 . 1 . 1 174 174 LEU HD23 H 1 0.513 0.000 . 2 . . . . A 494 LEU HD23 . 34940 1 67 . 1 . 1 174 174 LEU CD1 C 13 23.481 0.000 . 1 . . . . A 494 LEU CD1 . 34940 1 68 . 1 . 1 174 174 LEU CD2 C 13 26.238 0.000 . 1 . . . . A 494 LEU CD2 . 34940 1 69 . 1 . 1 177 177 LEU HD11 H 1 -0.032 0.000 . 2 . . . . A 497 LEU HD11 . 34940 1 70 . 1 . 1 177 177 LEU HD12 H 1 -0.032 0.000 . 2 . . . . A 497 LEU HD12 . 34940 1 71 . 1 . 1 177 177 LEU HD13 H 1 -0.032 0.000 . 2 . . . . A 497 LEU HD13 . 34940 1 72 . 1 . 1 177 177 LEU HD21 H 1 0.419 0.000 . 2 . . . . A 497 LEU HD21 . 34940 1 73 . 1 . 1 177 177 LEU HD22 H 1 0.419 0.000 . 2 . . . . A 497 LEU HD22 . 34940 1 74 . 1 . 1 177 177 LEU HD23 H 1 0.419 0.000 . 2 . . . . A 497 LEU HD23 . 34940 1 75 . 1 . 1 177 177 LEU CD1 C 13 26.624 0.000 . 1 . . . . A 497 LEU CD1 . 34940 1 76 . 1 . 1 177 177 LEU CD2 C 13 24.105 0.000 . 1 . . . . A 497 LEU CD2 . 34940 1 77 . 1 . 1 188 188 VAL HG11 H 1 0.982 0.000 . 2 . . . . A 508 VAL HG11 . 34940 1 78 . 1 . 1 188 188 VAL HG12 H 1 0.982 0.000 . 2 . . . . A 508 VAL HG12 . 34940 1 79 . 1 . 1 188 188 VAL HG13 H 1 0.982 0.000 . 2 . . . . A 508 VAL HG13 . 34940 1 80 . 1 . 1 188 188 VAL HG21 H 1 0.791 0.000 . 2 . . . . A 508 VAL HG21 . 34940 1 81 . 1 . 1 188 188 VAL HG22 H 1 0.791 0.000 . 2 . . . . A 508 VAL HG22 . 34940 1 82 . 1 . 1 188 188 VAL HG23 H 1 0.791 0.000 . 2 . . . . A 508 VAL HG23 . 34940 1 83 . 1 . 1 188 188 VAL CG1 C 13 24.467 0.000 . 1 . . . . A 508 VAL CG1 . 34940 1 84 . 1 . 1 188 188 VAL CG2 C 13 21.777 0.000 . 1 . . . . A 508 VAL CG2 . 34940 1 85 . 1 . 1 195 195 LEU HD11 H 1 -0.762 0.000 . 2 . . . . A 515 LEU HD11 . 34940 1 86 . 1 . 1 195 195 LEU HD12 H 1 -0.762 0.000 . 2 . . . . A 515 LEU HD12 . 34940 1 87 . 1 . 1 195 195 LEU HD13 H 1 -0.762 0.000 . 2 . . . . A 515 LEU HD13 . 34940 1 88 . 1 . 1 195 195 LEU HD21 H 1 -0.138 0.000 . 2 . . . . A 515 LEU HD21 . 34940 1 89 . 1 . 1 195 195 LEU HD22 H 1 -0.138 0.000 . 2 . . . . A 515 LEU HD22 . 34940 1 90 . 1 . 1 195 195 LEU HD23 H 1 -0.138 0.000 . 2 . . . . A 515 LEU HD23 . 34940 1 91 . 1 . 1 195 195 LEU CD1 C 13 26.066 0.000 . 1 . . . . A 515 LEU CD1 . 34940 1 92 . 1 . 1 195 195 LEU CD2 C 13 23.331 0.000 . 1 . . . . A 515 LEU CD2 . 34940 1 93 . 1 . 1 197 197 VAL HG11 H 1 0.937 0.000 . 2 . . . . A 517 VAL HG11 . 34940 1 94 . 1 . 1 197 197 VAL HG12 H 1 0.937 0.000 . 2 . . . . A 517 VAL HG12 . 34940 1 95 . 1 . 1 197 197 VAL HG13 H 1 0.937 0.000 . 2 . . . . A 517 VAL HG13 . 34940 1 96 . 1 . 1 197 197 VAL HG21 H 1 0.836 0.000 . 2 . . . . A 517 VAL HG21 . 34940 1 97 . 1 . 1 197 197 VAL HG22 H 1 0.836 0.000 . 2 . . . . A 517 VAL HG22 . 34940 1 98 . 1 . 1 197 197 VAL HG23 H 1 0.836 0.000 . 2 . . . . A 517 VAL HG23 . 34940 1 99 . 1 . 1 197 197 VAL CG1 C 13 22.919 0.000 . 1 . . . . A 517 VAL CG1 . 34940 1 100 . 1 . 1 197 197 VAL CG2 C 13 21.808 0.000 . 1 . . . . A 517 VAL CG2 . 34940 1 101 . 1 . 1 222 222 VAL HG11 H 1 0.734 0.000 . 2 . . . . A 542 VAL HG11 . 34940 1 102 . 1 . 1 222 222 VAL HG12 H 1 0.734 0.000 . 2 . . . . A 542 VAL HG12 . 34940 1 103 . 1 . 1 222 222 VAL HG13 H 1 0.734 0.000 . 2 . . . . A 542 VAL HG13 . 34940 1 104 . 1 . 1 222 222 VAL HG21 H 1 0.937 0.000 . 2 . . . . A 542 VAL HG21 . 34940 1 105 . 1 . 1 222 222 VAL HG22 H 1 0.937 0.000 . 2 . . . . A 542 VAL HG22 . 34940 1 106 . 1 . 1 222 222 VAL HG23 H 1 0.937 0.000 . 2 . . . . A 542 VAL HG23 . 34940 1 107 . 1 . 1 222 222 VAL CG1 C 13 21.881 0.000 . 1 . . . . A 542 VAL CG1 . 34940 1 108 . 1 . 1 222 222 VAL CG2 C 13 24.111 0.000 . 1 . . . . A 542 VAL CG2 . 34940 1 109 . 1 . 1 256 256 VAL HG11 H 1 0.787 0.000 . 2 . . . . A 576 VAL HG11 . 34940 1 110 . 1 . 1 256 256 VAL HG12 H 1 0.787 0.000 . 2 . . . . A 576 VAL HG12 . 34940 1 111 . 1 . 1 256 256 VAL HG13 H 1 0.787 0.000 . 2 . . . . A 576 VAL HG13 . 34940 1 112 . 1 . 1 256 256 VAL HG21 H 1 -0.257 0.000 . 2 . . . . A 576 VAL HG21 . 34940 1 113 . 1 . 1 256 256 VAL HG22 H 1 -0.257 0.000 . 2 . . . . A 576 VAL HG22 . 34940 1 114 . 1 . 1 256 256 VAL HG23 H 1 -0.257 0.000 . 2 . . . . A 576 VAL HG23 . 34940 1 115 . 1 . 1 256 256 VAL CG1 C 13 24.588 0.000 . 1 . . . . A 576 VAL CG1 . 34940 1 116 . 1 . 1 256 256 VAL CG2 C 13 20.491 0.000 . 1 . . . . A 576 VAL CG2 . 34940 1 117 . 2 . 2 1 1 LYS HA H 1 4.240 0.000 . 1 . . . . B 237 LYS HA . 34940 1 118 . 2 . 2 1 1 LYS HB2 H 1 1.758 0.018 . 2 . . . . B 237 LYS HB2 . 34940 1 119 . 2 . 2 1 1 LYS HB3 H 1 1.681 0.000 . 2 . . . . B 237 LYS HB3 . 34940 1 120 . 2 . 2 1 1 LYS HG2 H 1 1.407 0.000 . 2 . . . . B 237 LYS HG2 . 34940 1 121 . 2 . 2 1 1 LYS HG3 H 1 1.407 0.000 . 2 . . . . B 237 LYS HG3 . 34940 1 122 . 2 . 2 1 1 LYS HD2 H 1 1.647 0.000 . 2 . . . . B 237 LYS HD2 . 34940 1 123 . 2 . 2 1 1 LYS HD3 H 1 1.647 0.000 . 2 . . . . B 237 LYS HD3 . 34940 1 124 . 2 . 2 1 1 LYS HE2 H 1 2.961 0.000 . 2 . . . . B 237 LYS HE2 . 34940 1 125 . 2 . 2 1 1 LYS HE3 H 1 2.961 0.000 . 2 . . . . B 237 LYS HE3 . 34940 1 126 . 2 . 2 1 1 LYS CA C 13 56.124 0.000 . 1 . . . . B 237 LYS CA . 34940 1 127 . 2 . 2 1 1 LYS CB C 13 32.928 0.003 . 1 . . . . B 237 LYS CB . 34940 1 128 . 2 . 2 1 1 LYS CG C 13 24.743 0.000 . 1 . . . . B 237 LYS CG . 34940 1 129 . 2 . 2 1 1 LYS CD C 13 29.250 0.000 . 1 . . . . B 237 LYS CD . 34940 1 130 . 2 . 2 1 1 LYS CE C 13 42.126 0.000 . 1 . . . . B 237 LYS CE . 34940 1 131 . 2 . 2 2 2 ILE HA H 1 4.383 0.007 . 1 . . . . B 238 ILE HA . 34940 1 132 . 2 . 2 2 2 ILE HB H 1 1.787 0.009 . 1 . . . . B 238 ILE HB . 34940 1 133 . 2 . 2 2 2 ILE HG12 H 1 1.420 0.000 . 2 . . . . B 238 ILE HG12 . 34940 1 134 . 2 . 2 2 2 ILE HG13 H 1 1.294 0.186 . 2 . . . . B 238 ILE HG13 . 34940 1 135 . 2 . 2 2 2 ILE HG21 H 1 0.893 0.051 . 1 . . . . B 238 ILE HG21 . 34940 1 136 . 2 . 2 2 2 ILE HG22 H 1 0.893 0.051 . 1 . . . . B 238 ILE HG22 . 34940 1 137 . 2 . 2 2 2 ILE HG23 H 1 0.893 0.051 . 1 . . . . B 238 ILE HG23 . 34940 1 138 . 2 . 2 2 2 ILE HD11 H 1 0.818 0.009 . 1 . . . . B 238 ILE HD11 . 34940 1 139 . 2 . 2 2 2 ILE HD12 H 1 0.818 0.009 . 1 . . . . B 238 ILE HD12 . 34940 1 140 . 2 . 2 2 2 ILE HD13 H 1 0.818 0.009 . 1 . . . . B 238 ILE HD13 . 34940 1 141 . 2 . 2 2 2 ILE CA C 13 58.358 0.000 . 1 . . . . B 238 ILE CA . 34940 1 142 . 2 . 2 2 2 ILE CB C 13 38.630 0.000 . 1 . . . . B 238 ILE CB . 34940 1 143 . 2 . 2 2 2 ILE CG1 C 13 26.828 0.004 . 1 . . . . B 238 ILE CG1 . 34940 1 144 . 2 . 2 2 2 ILE CG2 C 13 17.150 0.000 . 1 . . . . B 238 ILE CG2 . 34940 1 145 . 2 . 2 2 2 ILE CD1 C 13 12.964 0.000 . 1 . . . . B 238 ILE CD1 . 34940 1 146 . 2 . 2 3 3 PRO HA H 1 4.260 0.000 . 1 . . . . B 239 PRO HA . 34940 1 147 . 2 . 2 3 3 PRO HG2 H 1 1.857 0.082 . 2 . . . . B 239 PRO HG2 . 34940 1 148 . 2 . 2 3 3 PRO HG3 H 1 1.849 0.070 . 2 . . . . B 239 PRO HG3 . 34940 1 149 . 2 . 2 3 3 PRO HD2 H 1 3.531 0.000 . 2 . . . . B 239 PRO HD2 . 34940 1 150 . 2 . 2 3 3 PRO HD3 H 1 3.800 0.000 . 2 . . . . B 239 PRO HD3 . 34940 1 151 . 2 . 2 3 3 PRO CA C 13 62.987 0.000 . 1 . . . . B 239 PRO CA . 34940 1 152 . 2 . 2 3 3 PRO CG C 13 27.223 0.001 . 1 . . . . B 239 PRO CG . 34940 1 153 . 2 . 2 3 3 PRO CD C 13 50.912 0.067 . 1 . . . . B 239 PRO CD . 34940 1 154 . 2 . 2 4 4 SER HA H 1 4.223 0.000 . 1 . . . . B 240 SER HA . 34940 1 155 . 2 . 2 4 4 SER HB2 H 1 3.876 0.000 . 2 . . . . B 240 SER HB2 . 34940 1 156 . 2 . 2 4 4 SER HB3 H 1 3.876 0.000 . 2 . . . . B 240 SER HB3 . 34940 1 157 . 2 . 2 4 4 SER CA C 13 59.226 0.000 . 1 . . . . B 240 SER CA . 34940 1 158 . 2 . 2 4 4 SER CB C 13 63.315 0.000 . 1 . . . . B 240 SER CB . 34940 1 159 . 2 . 2 5 5 TRP HA H 1 4.657 0.000 . 1 . . . . B 241 TRP HA . 34940 1 160 . 2 . 2 5 5 TRP HB2 H 1 3.361 0.000 . 2 . . . . B 241 TRP HB2 . 34940 1 161 . 2 . 2 5 5 TRP HB3 H 1 3.250 0.000 . 2 . . . . B 241 TRP HB3 . 34940 1 162 . 2 . 2 5 5 TRP HD1 H 1 7.310 0.031 . 1 . . . . B 241 TRP HD1 . 34940 1 163 . 2 . 2 5 5 TRP HE3 H 1 7.459 0.118 . 1 . . . . B 241 TRP HE3 . 34940 1 164 . 2 . 2 5 5 TRP HZ2 H 1 7.420 0.079 . 1 . . . . B 241 TRP HZ2 . 34940 1 165 . 2 . 2 5 5 TRP HZ3 H 1 7.293 0.048 . 1 . . . . B 241 TRP HZ3 . 34940 1 166 . 2 . 2 5 5 TRP HH2 H 1 7.250 0.091 . 1 . . . . B 241 TRP HH2 . 34940 1 167 . 2 . 2 5 5 TRP CA C 13 56.918 0.000 . 1 . . . . B 241 TRP CA . 34940 1 168 . 2 . 2 5 5 TRP CB C 13 29.041 0.000 . 1 . . . . B 241 TRP CB . 34940 1 169 . 2 . 2 5 5 TRP CD1 C 13 127.419 0.000 . 1 . . . . B 241 TRP CD1 . 34940 1 170 . 2 . 2 5 5 TRP CE3 C 13 120.955 0.000 . 1 . . . . B 241 TRP CE3 . 34940 1 171 . 2 . 2 5 5 TRP CZ2 C 13 114.692 0.000 . 1 . . . . B 241 TRP CZ2 . 34940 1 172 . 2 . 2 5 5 TRP CZ3 C 13 124.879 0.000 . 1 . . . . B 241 TRP CZ3 . 34940 1 173 . 2 . 2 5 5 TRP CH2 C 13 122.272 0.000 . 1 . . . . B 241 TRP CH2 . 34940 1 174 . 2 . 2 6 6 GLN HA H 1 4.187 0.000 . 1 . . . . B 242 GLN HA . 34940 1 175 . 2 . 2 6 6 GLN HB2 H 1 1.670 0.106 . 2 . . . . B 242 GLN HB2 . 34940 1 176 . 2 . 2 6 6 GLN HB3 H 1 1.803 0.025 . 2 . . . . B 242 GLN HB3 . 34940 1 177 . 2 . 2 6 6 GLN HG2 H 1 1.998 0.000 . 2 . . . . B 242 GLN HG2 . 34940 1 178 . 2 . 2 6 6 GLN HG3 H 1 1.826 0.032 . 2 . . . . B 242 GLN HG3 . 34940 1 179 . 2 . 2 6 6 GLN CA C 13 55.470 0.000 . 1 . . . . B 242 GLN CA . 34940 1 180 . 2 . 2 6 6 GLN CB C 13 29.524 0.003 . 1 . . . . B 242 GLN CB . 34940 1 181 . 2 . 2 6 6 GLN CG C 13 33.598 0.012 . 1 . . . . B 242 GLN CG . 34940 1 182 . 2 . 2 7 7 ILE HA H 1 4.261 0.000 . 1 . . . . B 243 ILE HA . 34940 1 183 . 2 . 2 7 7 ILE HB H 1 1.793 0.011 . 1 . . . . B 243 ILE HB . 34940 1 184 . 2 . 2 7 7 ILE HG12 H 1 1.488 0.007 . 2 . . . . B 243 ILE HG12 . 34940 1 185 . 2 . 2 7 7 ILE HG13 H 1 1.124 0.000 . 2 . . . . B 243 ILE HG13 . 34940 1 186 . 2 . 2 7 7 ILE HG21 H 1 0.903 0.054 . 1 . . . . B 243 ILE HG21 . 34940 1 187 . 2 . 2 7 7 ILE HG22 H 1 0.903 0.054 . 1 . . . . B 243 ILE HG22 . 34940 1 188 . 2 . 2 7 7 ILE HG23 H 1 0.903 0.054 . 1 . . . . B 243 ILE HG23 . 34940 1 189 . 2 . 2 7 7 ILE HD11 H 1 0.844 0.017 . 1 . . . . B 243 ILE HD11 . 34940 1 190 . 2 . 2 7 7 ILE HD12 H 1 0.844 0.017 . 1 . . . . B 243 ILE HD12 . 34940 1 191 . 2 . 2 7 7 ILE HD13 H 1 0.844 0.017 . 1 . . . . B 243 ILE HD13 . 34940 1 192 . 2 . 2 7 7 ILE CA C 13 58.994 0.000 . 1 . . . . B 243 ILE CA . 34940 1 193 . 2 . 2 7 7 ILE CB C 13 38.572 0.000 . 1 . . . . B 243 ILE CB . 34940 1 194 . 2 . 2 7 7 ILE CG1 C 13 27.197 0.024 . 1 . . . . B 243 ILE CG1 . 34940 1 195 . 2 . 2 7 7 ILE CG2 C 13 17.068 0.000 . 1 . . . . B 243 ILE CG2 . 34940 1 196 . 2 . 2 7 7 ILE CD1 C 13 12.900 0.000 . 1 . . . . B 243 ILE CD1 . 34940 1 197 . 2 . 2 8 8 PRO HA H 1 4.382 0.006 . 1 . . . . B 244 PRO HA . 34940 1 198 . 2 . 2 8 8 PRO HB2 H 1 1.939 0.215 . 2 . . . . B 244 PRO HB2 . 34940 1 199 . 2 . 2 8 8 PRO HB3 H 1 1.799 0.019 . 2 . . . . B 244 PRO HB3 . 34940 1 200 . 2 . 2 8 8 PRO HD2 H 1 3.874 0.000 . 2 . . . . B 244 PRO HD2 . 34940 1 201 . 2 . 2 8 8 PRO HD3 H 1 3.667 0.000 . 2 . . . . B 244 PRO HD3 . 34940 1 202 . 2 . 2 8 8 PRO CA C 13 63.232 0.000 . 1 . . . . B 244 PRO CA . 34940 1 203 . 2 . 2 8 8 PRO CB C 13 32.258 0.025 . 1 . . . . B 244 PRO CB . 34940 1 204 . 2 . 2 8 8 PRO CD C 13 51.130 0.012 . 1 . . . . B 244 PRO CD . 34940 1 205 . 2 . 2 9 9 VAL HA H 1 4.030 0.000 . 1 . . . . B 245 VAL HA . 34940 1 206 . 2 . 2 9 9 VAL HB H 1 2.018 0.000 . 1 . . . . B 245 VAL HB . 34940 1 207 . 2 . 2 9 9 VAL HG11 H 1 0.944 0.006 . 2 . . . . B 245 VAL HG11 . 34940 1 208 . 2 . 2 9 9 VAL HG12 H 1 0.944 0.006 . 2 . . . . B 245 VAL HG12 . 34940 1 209 . 2 . 2 9 9 VAL HG13 H 1 0.944 0.006 . 2 . . . . B 245 VAL HG13 . 34940 1 210 . 2 . 2 9 9 VAL HG21 H 1 0.933 0.017 . 2 . . . . B 245 VAL HG21 . 34940 1 211 . 2 . 2 9 9 VAL HG22 H 1 0.933 0.017 . 2 . . . . B 245 VAL HG22 . 34940 1 212 . 2 . 2 9 9 VAL HG23 H 1 0.933 0.017 . 2 . . . . B 245 VAL HG23 . 34940 1 213 . 2 . 2 9 9 VAL CA C 13 62.253 0.000 . 1 . . . . B 245 VAL CA . 34940 1 214 . 2 . 2 9 9 VAL CB C 13 33.008 0.000 . 1 . . . . B 245 VAL CB . 34940 1 215 . 2 . 2 9 9 VAL CG1 C 13 20.662 0.000 . 1 . . . . B 245 VAL CG1 . 34940 1 216 . 2 . 2 9 9 VAL CG2 C 13 21.143 0.000 . 1 . . . . B 245 VAL CG2 . 34940 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34940 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #FORMAT xeasy2D #INAME 1 H1 #INAME 2 H2 #SPECTRUM NOESY H1 H2 1 4.207 7.570 3 U 0.000E+00 0.000E+00 - 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0 0 0 134 4.401 3.790 3 U 0.000E+00 0.000E+00 - 0 47 148 #QU 0.723 #SUP 0.72 135 1.834 3.792 3 U 0.000E+00 0.000E+00 - 0 59 148 #QU 0.570 #SUP 0.57 136 0.875 3.794 3 U 0.000E+00 0.000E+00 - 0 52 148 #QU 0.831 #SUP 0.83 137 4.397 0.878 3 U 0.000E+00 0.000E+00 - 0 47 52 #QU 0.876 #SUP 0.88 138 3.539 0.878 3 U 0.000E+00 0.000E+00 - 0 149 52 #QU 0.930 #SUP 0.93 139 3.537 1.777 3 U 0.000E+00 0.000E+00 - 0 149 48 #VC 0.57138 #QU 0.799 #SUP 0.92 149 60 #VC 0.42862 #QU 0.599 #SUP 0.92 140 3.804 0.873 3 U 0.000E+00 0.000E+00 - 0 148 52 #QU 0.865 #SUP 0.87 141 3.800 1.770 3 U 0.000E+00 0.000E+00 - 0 148 48 #VC 0.37344 #QU 0.526 #SUP 0.94 148 60 #VC 0.62656 #QU 0.882 #SUP 0.94 142 1.138 0.951 4 U 0.000E+00 0.000E+00 - 0 0 0 143 1.125 0.921 4 U 0.000E+00 0.000E+00 - 0 0 0 144 1.118 0.854 4 U 0.000E+00 0.000E+00 - 0 0 0 145 1.105 0.810 4 U 0.000E+00 0.000E+00 - 0 0 0 146 1.848 1.593 3 U 0.000E+00 0.000E+00 - 0 59 83 #VC 0.28803 #QU 0.319 #SUP 0.99 82 83 #VC 0.19175 #QU 0.526 #SUP 0.99 87 83 #VC 0.34940 #QU 0.958 #SUP 0.99 106 83 #VC 0.17081 #QU 0.280 #SUP 0.99 147 4.262 3.871 3 U 0.000E+00 0.000E+00 - 0 56 64 #QU 0.276 #SUP 0.28 148 1.785 0.879 3 U 0.000E+00 0.000E+00 - 0 48 52 #QU 0.995 #SUP 1.00 149 1.804 0.800 3 U 0.000E+00 0.000E+00 - 0 48 51 #QU 0.394 #SUP 0.39 150 1.615 0.879 4 U 0.000E+00 0.000E+00 - 0 0 0 151 2.253 1.877 4 U 0.000E+00 0.000E+00 - 0 0 0 152 2.256 1.875 4 U 0.000E+00 0.000E+00 - 0 0 0 153 10.274 7.282 3 U 0.000E+00 0.000E+00 - 0 72 71 #QU 0.481 #SUP 0.48 154 7.282 10.266 3 U 0.000E+00 0.000E+00 - 0 71 72 #QU 0.809 #SUP 0.81 155 3.630 1.364 4 U 0.000E+00 0.000E+00 - 0 0 0 156 4.282 3.674 3 U 0.000E+00 0.000E+00 - 0 94 108 #QU 0.988 #SUP 0.99 157 3.563 3.788 4 U 0.000E+00 0.000E+00 - 0 0 0 158 8.972 7.381 4 U 0.000E+00 0.000E+00 - 0 0 0 159 10.273 7.498 3 U 0.000E+00 0.000E+00 - 0 72 75 #QU 0.507 #SUP 0.51 160 0.804 0.802 3 U 0.000E+00 0.000E+00 - 0 51 51 #QU 0.919 #SUP 0.92 161 1.974 3.531 3 U 0.000E+00 0.000E+00 - 0 57 149 #QU 0.557 #SUP 0.56 162 3.537 1.852 3 U 0.000E+00 0.000E+00 - 0 149 59 #QU 0.894 #SUP 0.89 163 3.871 1.853 3 U 0.000E+00 0.000E+00 - 0 107 106 #QU 0.732 #SUP 0.73 164 3.868 1.982 3 U 0.000E+00 0.000E+00 - 0 64 57 #VC 0.28428 #QU 0.219 #SUP 0.68 107 109 #VC 0.71572 #QU 0.595 #SUP 0.68 165 3.871 2.034 3 U 0.000E+00 0.000E+00 - 0 107 116 #QU 0.479 #SUP 0.48 166 3.667 1.983 3 U 0.000E+00 0.000E+00 - 0 108 109 #QU 0.675 #SUP 0.68 167 3.666 2.040 4 U 0.000E+00 0.000E+00 - 0 0 0 168 3.664 1.841 3 U 0.000E+00 0.000E+00 - 0 108 87 #VC 0.24400 #QU 0.305 #SUP 0.93 108 95 #VC 0.28898 #QU 0.500 #SUP 0.93 108 106 #VC 0.46701 #QU 0.809 #SUP 0.93 169 1.971 1.975 3 U 0.000E+00 0.000E+00 - 0 57 57 #QU 0.273 #SUP 0.27 170 4.247 1.978 3 U 0.000E+00 0.000E+00 - 0 56 57 #VC 0.59222 #QU 0.453 #SUP 0.60 63 57 #VC 0.40778 #QU 0.273 #SUP 0.60 171 4.634 3.633 4 U 0.000E+00 0.000E+00 - 0 0 0 172 4.633 3.803 4 U 0.000E+00 0.000E+00 - 0 0 0 173 3.644 3.807 4 U 0.000E+00 0.000E+00 - 0 0 0 174 2.934 6.292 4 U 0.000E+00 0.000E+00 - 0 0 0 175 1.049 6.938 4 U 0.000E+00 0.000E+00 - 0 0 0 176 0.242 6.905 4 U 0.000E+00 0.000E+00 - 0 0 0 177 0.994 7.159 4 U 0.000E+00 0.000E+00 - 0 0 0 178 0.969 7.230 4 U 0.000E+00 0.000E+00 - 0 0 0 179 0.085 7.040 4 U 0.000E+00 0.000E+00 - 0 0 0 180 0.846 7.164 4 U 0.000E+00 0.000E+00 - 0 0 0 181 1.826 6.762 4 U 0.000E+00 0.000E+00 - 0 0 0 182 2.002 6.763 3 U 0.000E+00 0.000E+00 - 0 86 85 #QU 0.641 #SUP 0.64 183 4.663 7.762 3 U 0.000E+00 0.000E+00 - 0 68 80 #QU 0.831 #SUP 0.83 184 2.416 7.759 4 U 0.000E+00 0.000E+00 - 0 0 0 185 3.539 6.769 4 U 0.000E+00 0.000E+00 - 0 0 0 186 3.387 7.627 3 U 0.000E+00 0.000E+00 - 0 69 67 #QU 0.641 #SUP 0.64 187 3.272 7.625 3 U 0.000E+00 0.000E+00 - 0 70 67 #QU 0.767 #SUP 0.77 188 8.116 0.795 3 U 0.000E+00 0.000E+00 - 0 46 51 #QU 0.543 #SUP 0.54 189 8.120 0.876 3 U 0.000E+00 0.000E+00 - 0 46 52 #QU 0.589 #SUP 0.59 190 7.880 0.937 3 U 0.000E+00 0.000E+00 - 0 93 99 #QU 0.723 #SUP 0.72 191 4.388 0.800 3 U 0.000E+00 0.000E+00 - 0 47 51 #QU 0.466 #SUP 0.47 192 4.253 0.800 3 U 0.000E+00 0.000E+00 - 0 56 51 #QU 0.522 #SUP 0.52 193 2.899 0.942 4 U 0.000E+00 0.000E+00 - 0 0 0 194 2.842 0.874 4 U 0.000E+00 0.000E+00 - 0 0 0 195 1.852 7.500 3 U 0.000E+00 0.000E+00 - 0 59 75 #VC 0.26946 #QU 0.489 #SUP 0.91 82 75 #VC 0.35530 #QU 0.574 #SUP 0.91 87 75 #VC 0.37524 #QU 0.607 #SUP 0.91 196 1.862 7.233 4 U 0.000E+00 0.000E+00 - 0 0 0 197 2.011 7.868 3 U 0.000E+00 0.000E+00 - 0 86 93 #QU 0.223 #SUP 0.22 198 0.866 6.766 4 U 0.000E+00 0.000E+00 - 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 13.783 ppm . . . 4.773 . . 34940 1 2 . . H 1 H . 'not observed' 13.789 ppm . . . 4.773 . . 34940 1 stop_ save_