data_25279 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25279 _Entry.Title ; Met e- and Ile d1-methyl 1H and 13C Chemical Shift Assignments for the HECT domain of the human Smurf2 ubiquitin ligase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-09 _Entry.Accession_date 2014-10-09 _Entry.Last_release_date 2014-10-09 _Entry.Original_release_date 2014-10-09 _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 Sara Mari . . . . 25279 2 Natalia Ruetalo . . . . 25279 3 Elena Maspero . . . . 25279 4 Mira Stoffregen . C. . . 25279 5 Sebastiano Pasqualato . . . . 25279 6 Simona Polo . . . . 25279 7 Silke Wiesner . . . . 25279 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Wiesner, MPI for Developmental Biology, Tuebingen' . 25279 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25279 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 25279 '1H chemical shifts' 87 25279 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 . . 2022-05-12 . original BMRB . 25279 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25279 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 25438670 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural and functional framework for the autoinhibition of Nedd4-family ubiquitin ligases ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 1639 _Citation.Page_last 1649 _Citation.Year 2014 _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 Sara Mari . . . . 25279 1 2 Natalia Ruetalo . . . . 25279 1 3 Elena Maspero . . . . 25279 1 4 Mira Stoffregen . C. . . 25279 1 5 Sebastiano Pasqualato . . . . 25279 1 6 Simona Polo . . . . 25279 1 7 Silke Wiesner . . . . 25279 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'HECT domain' 25279 1 'Methionine scanning' 25279 1 Nedd4 25279 1 Smurf2 25279 1 autoinhibition 25279 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25279 _Assembly.ID 1 _Assembly.Name 'Hect domain monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 45000 _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 entity 1 $entity A . yes native no no . . . 25279 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1ZVD . . X-ray 2.1 'WW3-HECT construct' . 25279 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'ubiquitin ligation' 25279 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25279 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Smurf2 _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 ; GAMAPRYKRDLVQKLKILRQ ELSQQQPQAGHCRIEVSREE IFEESYRQVMKMRPKDLWKR LMIKFRGEEGLDYGGVAREW LYLLSHEMLNPYYGLFQYSR DDIYTLQINPDSAVNPEHLS YFHFVGRIMGMAVFHGHYID GGFTLPFYKQLLGKSITLDD MELVDPDLHNSLVWILENDI TGVLDHTFCVEHNAYGEIIQ HELKPNGKSIPVNEENKKEY VRLYVNWRFLRGIEAQFLAL QKGFNEVIPQHLLKTFDEKE LELIICGLGKIDVNDWKVNT RLKHCTPDSNIVKWFWKAVE FFDEERRARLLQFVTGSSRV PLQGFKALQGAAGPRLFTIH QIDACTNNLPKAHTCFNRID IPPYESYEKLYEKLLTAIEE TCGFAVE ; _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 387 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'HECT domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Ubiquitin ligase' 25279 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 1 362 GLY . 25279 1 2 363 ALA . 25279 1 3 364 MET . 25279 1 4 365 ALA . 25279 1 5 366 PRO . 25279 1 6 367 ARG . 25279 1 7 368 TYR . 25279 1 8 369 LYS . 25279 1 9 370 ARG . 25279 1 10 371 ASP . 25279 1 11 372 LEU . 25279 1 12 373 VAL . 25279 1 13 374 GLN . 25279 1 14 375 LYS . 25279 1 15 376 LEU . 25279 1 16 377 LYS . 25279 1 17 378 ILE . 25279 1 18 379 LEU . 25279 1 19 380 ARG . 25279 1 20 381 GLN . 25279 1 21 382 GLU . 25279 1 22 383 LEU . 25279 1 23 384 SER . 25279 1 24 385 GLN . 25279 1 25 386 GLN . 25279 1 26 387 GLN . 25279 1 27 388 PRO . 25279 1 28 389 GLN . 25279 1 29 390 ALA . 25279 1 30 391 GLY . 25279 1 31 392 HIS . 25279 1 32 393 CYS . 25279 1 33 394 ARG . 25279 1 34 395 ILE . 25279 1 35 396 GLU . 25279 1 36 397 VAL . 25279 1 37 398 SER . 25279 1 38 399 ARG . 25279 1 39 400 GLU . 25279 1 40 401 GLU . 25279 1 41 402 ILE . 25279 1 42 403 PHE . 25279 1 43 404 GLU . 25279 1 44 405 GLU . 25279 1 45 406 SER . 25279 1 46 407 TYR . 25279 1 47 408 ARG . 25279 1 48 409 GLN . 25279 1 49 410 VAL . 25279 1 50 411 MET . 25279 1 51 412 LYS . 25279 1 52 413 MET . 25279 1 53 414 ARG . 25279 1 54 415 PRO . 25279 1 55 416 LYS . 25279 1 56 417 ASP . 25279 1 57 418 LEU . 25279 1 58 419 TRP . 25279 1 59 420 LYS . 25279 1 60 421 ARG . 25279 1 61 422 LEU . 25279 1 62 423 MET . 25279 1 63 424 ILE . 25279 1 64 425 LYS . 25279 1 65 426 PHE . 25279 1 66 427 ARG . 25279 1 67 428 GLY . 25279 1 68 429 GLU . 25279 1 69 430 GLU . 25279 1 70 431 GLY . 25279 1 71 432 LEU . 25279 1 72 433 ASP . 25279 1 73 434 TYR . 25279 1 74 435 GLY . 25279 1 75 436 GLY . 25279 1 76 437 VAL . 25279 1 77 438 ALA . 25279 1 78 439 ARG . 25279 1 79 440 GLU . 25279 1 80 441 TRP . 25279 1 81 442 LEU . 25279 1 82 443 TYR . 25279 1 83 444 LEU . 25279 1 84 445 LEU . 25279 1 85 446 SER . 25279 1 86 447 HIS . 25279 1 87 448 GLU . 25279 1 88 449 MET . 25279 1 89 450 LEU . 25279 1 90 451 ASN . 25279 1 91 452 PRO . 25279 1 92 453 TYR . 25279 1 93 454 TYR . 25279 1 94 455 GLY . 25279 1 95 456 LEU . 25279 1 96 457 PHE . 25279 1 97 458 GLN . 25279 1 98 459 TYR . 25279 1 99 460 SER . 25279 1 100 461 ARG . 25279 1 101 462 ASP . 25279 1 102 463 ASP . 25279 1 103 464 ILE . 25279 1 104 465 TYR . 25279 1 105 466 THR . 25279 1 106 467 LEU . 25279 1 107 468 GLN . 25279 1 108 469 ILE . 25279 1 109 470 ASN . 25279 1 110 471 PRO . 25279 1 111 472 ASP . 25279 1 112 473 SER . 25279 1 113 474 ALA . 25279 1 114 475 VAL . 25279 1 115 476 ASN . 25279 1 116 477 PRO . 25279 1 117 478 GLU . 25279 1 118 479 HIS . 25279 1 119 480 LEU . 25279 1 120 481 SER . 25279 1 121 482 TYR . 25279 1 122 483 PHE . 25279 1 123 484 HIS . 25279 1 124 485 PHE . 25279 1 125 486 VAL . 25279 1 126 487 GLY . 25279 1 127 488 ARG . 25279 1 128 489 ILE . 25279 1 129 490 MET . 25279 1 130 491 GLY . 25279 1 131 492 MET . 25279 1 132 493 ALA . 25279 1 133 494 VAL . 25279 1 134 495 PHE . 25279 1 135 496 HIS . 25279 1 136 497 GLY . 25279 1 137 498 HIS . 25279 1 138 499 TYR . 25279 1 139 500 ILE . 25279 1 140 501 ASP . 25279 1 141 502 GLY . 25279 1 142 503 GLY . 25279 1 143 504 PHE . 25279 1 144 505 THR . 25279 1 145 506 LEU . 25279 1 146 507 PRO . 25279 1 147 508 PHE . 25279 1 148 509 TYR . 25279 1 149 510 LYS . 25279 1 150 511 GLN . 25279 1 151 512 LEU . 25279 1 152 513 LEU . 25279 1 153 514 GLY . 25279 1 154 515 LYS . 25279 1 155 516 SER . 25279 1 156 517 ILE . 25279 1 157 518 THR . 25279 1 158 519 LEU . 25279 1 159 520 ASP . 25279 1 160 521 ASP . 25279 1 161 522 MET . 25279 1 162 523 GLU . 25279 1 163 524 LEU . 25279 1 164 525 VAL . 25279 1 165 526 ASP . 25279 1 166 527 PRO . 25279 1 167 528 ASP . 25279 1 168 529 LEU . 25279 1 169 530 HIS . 25279 1 170 531 ASN . 25279 1 171 532 SER . 25279 1 172 533 LEU . 25279 1 173 534 VAL . 25279 1 174 535 TRP . 25279 1 175 536 ILE . 25279 1 176 537 LEU . 25279 1 177 538 GLU . 25279 1 178 539 ASN . 25279 1 179 540 ASP . 25279 1 180 541 ILE . 25279 1 181 542 THR . 25279 1 182 543 GLY . 25279 1 183 544 VAL . 25279 1 184 545 LEU . 25279 1 185 546 ASP . 25279 1 186 547 HIS . 25279 1 187 548 THR . 25279 1 188 549 PHE . 25279 1 189 550 CYS . 25279 1 190 551 VAL . 25279 1 191 552 GLU . 25279 1 192 553 HIS . 25279 1 193 554 ASN . 25279 1 194 555 ALA . 25279 1 195 556 TYR . 25279 1 196 557 GLY . 25279 1 197 558 GLU . 25279 1 198 559 ILE . 25279 1 199 560 ILE . 25279 1 200 561 GLN . 25279 1 201 562 HIS . 25279 1 202 563 GLU . 25279 1 203 564 LEU . 25279 1 204 565 LYS . 25279 1 205 566 PRO . 25279 1 206 567 ASN . 25279 1 207 568 GLY . 25279 1 208 569 LYS . 25279 1 209 570 SER . 25279 1 210 571 ILE . 25279 1 211 572 PRO . 25279 1 212 573 VAL . 25279 1 213 574 ASN . 25279 1 214 575 GLU . 25279 1 215 576 GLU . 25279 1 216 577 ASN . 25279 1 217 578 LYS . 25279 1 218 579 LYS . 25279 1 219 580 GLU . 25279 1 220 581 TYR . 25279 1 221 582 VAL . 25279 1 222 583 ARG . 25279 1 223 584 LEU . 25279 1 224 585 TYR . 25279 1 225 586 VAL . 25279 1 226 587 ASN . 25279 1 227 588 TRP . 25279 1 228 589 ARG . 25279 1 229 590 PHE . 25279 1 230 591 LEU . 25279 1 231 592 ARG . 25279 1 232 593 GLY . 25279 1 233 594 ILE . 25279 1 234 595 GLU . 25279 1 235 596 ALA . 25279 1 236 597 GLN . 25279 1 237 598 PHE . 25279 1 238 599 LEU . 25279 1 239 600 ALA . 25279 1 240 601 LEU . 25279 1 241 602 GLN . 25279 1 242 603 LYS . 25279 1 243 604 GLY . 25279 1 244 605 PHE . 25279 1 245 606 ASN . 25279 1 246 607 GLU . 25279 1 247 608 VAL . 25279 1 248 609 ILE . 25279 1 249 610 PRO . 25279 1 250 611 GLN . 25279 1 251 612 HIS . 25279 1 252 613 LEU . 25279 1 253 614 LEU . 25279 1 254 615 LYS . 25279 1 255 616 THR . 25279 1 256 617 PHE . 25279 1 257 618 ASP . 25279 1 258 619 GLU . 25279 1 259 620 LYS . 25279 1 260 621 GLU . 25279 1 261 622 LEU . 25279 1 262 623 GLU . 25279 1 263 624 LEU . 25279 1 264 625 ILE . 25279 1 265 626 ILE . 25279 1 266 627 CYS . 25279 1 267 628 GLY . 25279 1 268 629 LEU . 25279 1 269 630 GLY . 25279 1 270 631 LYS . 25279 1 271 632 ILE . 25279 1 272 633 ASP . 25279 1 273 634 VAL . 25279 1 274 635 ASN . 25279 1 275 636 ASP . 25279 1 276 637 TRP . 25279 1 277 638 LYS . 25279 1 278 639 VAL . 25279 1 279 640 ASN . 25279 1 280 641 THR . 25279 1 281 642 ARG . 25279 1 282 643 LEU . 25279 1 283 644 LYS . 25279 1 284 645 HIS . 25279 1 285 646 CYS . 25279 1 286 647 THR . 25279 1 287 648 PRO . 25279 1 288 649 ASP . 25279 1 289 650 SER . 25279 1 290 651 ASN . 25279 1 291 652 ILE . 25279 1 292 653 VAL . 25279 1 293 654 LYS . 25279 1 294 655 TRP . 25279 1 295 656 PHE . 25279 1 296 657 TRP . 25279 1 297 658 LYS . 25279 1 298 659 ALA . 25279 1 299 660 VAL . 25279 1 300 661 GLU . 25279 1 301 662 PHE . 25279 1 302 663 PHE . 25279 1 303 664 ASP . 25279 1 304 665 GLU . 25279 1 305 666 GLU . 25279 1 306 667 ARG . 25279 1 307 668 ARG . 25279 1 308 669 ALA . 25279 1 309 670 ARG . 25279 1 310 671 LEU . 25279 1 311 672 LEU . 25279 1 312 673 GLN . 25279 1 313 674 PHE . 25279 1 314 675 VAL . 25279 1 315 676 THR . 25279 1 316 677 GLY . 25279 1 317 678 SER . 25279 1 318 679 SER . 25279 1 319 680 ARG . 25279 1 320 681 VAL . 25279 1 321 682 PRO . 25279 1 322 683 LEU . 25279 1 323 684 GLN . 25279 1 324 685 GLY . 25279 1 325 686 PHE . 25279 1 326 687 LYS . 25279 1 327 688 ALA . 25279 1 328 689 LEU . 25279 1 329 690 GLN . 25279 1 330 691 GLY . 25279 1 331 692 ALA . 25279 1 332 693 ALA . 25279 1 333 694 GLY . 25279 1 334 695 PRO . 25279 1 335 696 ARG . 25279 1 336 697 LEU . 25279 1 337 698 PHE . 25279 1 338 699 THR . 25279 1 339 700 ILE . 25279 1 340 701 HIS . 25279 1 341 702 GLN . 25279 1 342 703 ILE . 25279 1 343 704 ASP . 25279 1 344 705 ALA . 25279 1 345 706 CYS . 25279 1 346 707 THR . 25279 1 347 708 ASN . 25279 1 348 709 ASN . 25279 1 349 710 LEU . 25279 1 350 711 PRO . 25279 1 351 712 LYS . 25279 1 352 713 ALA . 25279 1 353 714 HIS . 25279 1 354 715 THR . 25279 1 355 716 CYS . 25279 1 356 717 PHE . 25279 1 357 718 ASN . 25279 1 358 719 ARG . 25279 1 359 720 ILE . 25279 1 360 721 ASP . 25279 1 361 722 ILE . 25279 1 362 723 PRO . 25279 1 363 724 PRO . 25279 1 364 725 TYR . 25279 1 365 726 GLU . 25279 1 366 727 SER . 25279 1 367 728 TYR . 25279 1 368 729 GLU . 25279 1 369 730 LYS . 25279 1 370 731 LEU . 25279 1 371 732 TYR . 25279 1 372 733 GLU . 25279 1 373 734 LYS . 25279 1 374 735 LEU . 25279 1 375 736 LEU . 25279 1 376 737 THR . 25279 1 377 738 ALA . 25279 1 378 739 ILE . 25279 1 379 740 GLU . 25279 1 380 741 GLU . 25279 1 381 742 THR . 25279 1 382 743 CYS . 25279 1 383 744 GLY . 25279 1 384 745 PHE . 25279 1 385 746 ALA . 25279 1 386 747 VAL . 25279 1 387 748 GLU . 25279 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 . GLY 1 1 25279 1 . ALA 2 2 25279 1 . MET 3 3 25279 1 . ALA 4 4 25279 1 . PRO 5 5 25279 1 . ARG 6 6 25279 1 . TYR 7 7 25279 1 . LYS 8 8 25279 1 . ARG 9 9 25279 1 . ASP 10 10 25279 1 . LEU 11 11 25279 1 . VAL 12 12 25279 1 . GLN 13 13 25279 1 . LYS 14 14 25279 1 . LEU 15 15 25279 1 . LYS 16 16 25279 1 . ILE 17 17 25279 1 . LEU 18 18 25279 1 . ARG 19 19 25279 1 . GLN 20 20 25279 1 . GLU 21 21 25279 1 . LEU 22 22 25279 1 . SER 23 23 25279 1 . GLN 24 24 25279 1 . GLN 25 25 25279 1 . GLN 26 26 25279 1 . PRO 27 27 25279 1 . GLN 28 28 25279 1 . ALA 29 29 25279 1 . GLY 30 30 25279 1 . HIS 31 31 25279 1 . CYS 32 32 25279 1 . ARG 33 33 25279 1 . ILE 34 34 25279 1 . GLU 35 35 25279 1 . VAL 36 36 25279 1 . SER 37 37 25279 1 . ARG 38 38 25279 1 . GLU 39 39 25279 1 . GLU 40 40 25279 1 . ILE 41 41 25279 1 . PHE 42 42 25279 1 . GLU 43 43 25279 1 . GLU 44 44 25279 1 . SER 45 45 25279 1 . TYR 46 46 25279 1 . ARG 47 47 25279 1 . GLN 48 48 25279 1 . VAL 49 49 25279 1 . MET 50 50 25279 1 . LYS 51 51 25279 1 . MET 52 52 25279 1 . ARG 53 53 25279 1 . PRO 54 54 25279 1 . LYS 55 55 25279 1 . ASP 56 56 25279 1 . LEU 57 57 25279 1 . TRP 58 58 25279 1 . LYS 59 59 25279 1 . ARG 60 60 25279 1 . LEU 61 61 25279 1 . MET 62 62 25279 1 . ILE 63 63 25279 1 . LYS 64 64 25279 1 . PHE 65 65 25279 1 . ARG 66 66 25279 1 . GLY 67 67 25279 1 . GLU 68 68 25279 1 . GLU 69 69 25279 1 . GLY 70 70 25279 1 . LEU 71 71 25279 1 . ASP 72 72 25279 1 . TYR 73 73 25279 1 . GLY 74 74 25279 1 . GLY 75 75 25279 1 . VAL 76 76 25279 1 . ALA 77 77 25279 1 . ARG 78 78 25279 1 . GLU 79 79 25279 1 . TRP 80 80 25279 1 . LEU 81 81 25279 1 . TYR 82 82 25279 1 . LEU 83 83 25279 1 . LEU 84 84 25279 1 . SER 85 85 25279 1 . HIS 86 86 25279 1 . GLU 87 87 25279 1 . MET 88 88 25279 1 . LEU 89 89 25279 1 . ASN 90 90 25279 1 . PRO 91 91 25279 1 . TYR 92 92 25279 1 . TYR 93 93 25279 1 . GLY 94 94 25279 1 . LEU 95 95 25279 1 . PHE 96 96 25279 1 . GLN 97 97 25279 1 . TYR 98 98 25279 1 . SER 99 99 25279 1 . ARG 100 100 25279 1 . ASP 101 101 25279 1 . ASP 102 102 25279 1 . ILE 103 103 25279 1 . TYR 104 104 25279 1 . THR 105 105 25279 1 . LEU 106 106 25279 1 . GLN 107 107 25279 1 . ILE 108 108 25279 1 . ASN 109 109 25279 1 . PRO 110 110 25279 1 . ASP 111 111 25279 1 . SER 112 112 25279 1 . ALA 113 113 25279 1 . VAL 114 114 25279 1 . ASN 115 115 25279 1 . PRO 116 116 25279 1 . GLU 117 117 25279 1 . HIS 118 118 25279 1 . LEU 119 119 25279 1 . SER 120 120 25279 1 . TYR 121 121 25279 1 . PHE 122 122 25279 1 . HIS 123 123 25279 1 . PHE 124 124 25279 1 . VAL 125 125 25279 1 . GLY 126 126 25279 1 . ARG 127 127 25279 1 . ILE 128 128 25279 1 . MET 129 129 25279 1 . GLY 130 130 25279 1 . MET 131 131 25279 1 . ALA 132 132 25279 1 . VAL 133 133 25279 1 . PHE 134 134 25279 1 . HIS 135 135 25279 1 . GLY 136 136 25279 1 . HIS 137 137 25279 1 . TYR 138 138 25279 1 . ILE 139 139 25279 1 . ASP 140 140 25279 1 . GLY 141 141 25279 1 . GLY 142 142 25279 1 . PHE 143 143 25279 1 . THR 144 144 25279 1 . LEU 145 145 25279 1 . PRO 146 146 25279 1 . PHE 147 147 25279 1 . TYR 148 148 25279 1 . LYS 149 149 25279 1 . GLN 150 150 25279 1 . LEU 151 151 25279 1 . LEU 152 152 25279 1 . GLY 153 153 25279 1 . LYS 154 154 25279 1 . SER 155 155 25279 1 . ILE 156 156 25279 1 . THR 157 157 25279 1 . LEU 158 158 25279 1 . ASP 159 159 25279 1 . ASP 160 160 25279 1 . MET 161 161 25279 1 . GLU 162 162 25279 1 . LEU 163 163 25279 1 . VAL 164 164 25279 1 . ASP 165 165 25279 1 . PRO 166 166 25279 1 . ASP 167 167 25279 1 . LEU 168 168 25279 1 . HIS 169 169 25279 1 . ASN 170 170 25279 1 . SER 171 171 25279 1 . LEU 172 172 25279 1 . VAL 173 173 25279 1 . TRP 174 174 25279 1 . ILE 175 175 25279 1 . LEU 176 176 25279 1 . GLU 177 177 25279 1 . ASN 178 178 25279 1 . ASP 179 179 25279 1 . ILE 180 180 25279 1 . THR 181 181 25279 1 . GLY 182 182 25279 1 . VAL 183 183 25279 1 . LEU 184 184 25279 1 . ASP 185 185 25279 1 . HIS 186 186 25279 1 . THR 187 187 25279 1 . PHE 188 188 25279 1 . CYS 189 189 25279 1 . VAL 190 190 25279 1 . GLU 191 191 25279 1 . HIS 192 192 25279 1 . ASN 193 193 25279 1 . ALA 194 194 25279 1 . TYR 195 195 25279 1 . GLY 196 196 25279 1 . GLU 197 197 25279 1 . ILE 198 198 25279 1 . ILE 199 199 25279 1 . GLN 200 200 25279 1 . HIS 201 201 25279 1 . GLU 202 202 25279 1 . LEU 203 203 25279 1 . LYS 204 204 25279 1 . PRO 205 205 25279 1 . ASN 206 206 25279 1 . GLY 207 207 25279 1 . LYS 208 208 25279 1 . SER 209 209 25279 1 . ILE 210 210 25279 1 . PRO 211 211 25279 1 . VAL 212 212 25279 1 . ASN 213 213 25279 1 . GLU 214 214 25279 1 . GLU 215 215 25279 1 . ASN 216 216 25279 1 . LYS 217 217 25279 1 . LYS 218 218 25279 1 . GLU 219 219 25279 1 . TYR 220 220 25279 1 . VAL 221 221 25279 1 . ARG 222 222 25279 1 . LEU 223 223 25279 1 . TYR 224 224 25279 1 . VAL 225 225 25279 1 . ASN 226 226 25279 1 . TRP 227 227 25279 1 . ARG 228 228 25279 1 . PHE 229 229 25279 1 . LEU 230 230 25279 1 . ARG 231 231 25279 1 . GLY 232 232 25279 1 . ILE 233 233 25279 1 . GLU 234 234 25279 1 . ALA 235 235 25279 1 . GLN 236 236 25279 1 . PHE 237 237 25279 1 . LEU 238 238 25279 1 . ALA 239 239 25279 1 . LEU 240 240 25279 1 . GLN 241 241 25279 1 . LYS 242 242 25279 1 . GLY 243 243 25279 1 . PHE 244 244 25279 1 . ASN 245 245 25279 1 . GLU 246 246 25279 1 . VAL 247 247 25279 1 . ILE 248 248 25279 1 . PRO 249 249 25279 1 . GLN 250 250 25279 1 . HIS 251 251 25279 1 . LEU 252 252 25279 1 . LEU 253 253 25279 1 . LYS 254 254 25279 1 . THR 255 255 25279 1 . PHE 256 256 25279 1 . ASP 257 257 25279 1 . GLU 258 258 25279 1 . LYS 259 259 25279 1 . GLU 260 260 25279 1 . LEU 261 261 25279 1 . GLU 262 262 25279 1 . LEU 263 263 25279 1 . ILE 264 264 25279 1 . ILE 265 265 25279 1 . CYS 266 266 25279 1 . GLY 267 267 25279 1 . LEU 268 268 25279 1 . GLY 269 269 25279 1 . LYS 270 270 25279 1 . ILE 271 271 25279 1 . ASP 272 272 25279 1 . VAL 273 273 25279 1 . ASN 274 274 25279 1 . ASP 275 275 25279 1 . TRP 276 276 25279 1 . LYS 277 277 25279 1 . VAL 278 278 25279 1 . ASN 279 279 25279 1 . THR 280 280 25279 1 . ARG 281 281 25279 1 . LEU 282 282 25279 1 . LYS 283 283 25279 1 . HIS 284 284 25279 1 . CYS 285 285 25279 1 . THR 286 286 25279 1 . PRO 287 287 25279 1 . ASP 288 288 25279 1 . SER 289 289 25279 1 . ASN 290 290 25279 1 . ILE 291 291 25279 1 . VAL 292 292 25279 1 . LYS 293 293 25279 1 . TRP 294 294 25279 1 . PHE 295 295 25279 1 . TRP 296 296 25279 1 . LYS 297 297 25279 1 . ALA 298 298 25279 1 . VAL 299 299 25279 1 . GLU 300 300 25279 1 . PHE 301 301 25279 1 . PHE 302 302 25279 1 . ASP 303 303 25279 1 . GLU 304 304 25279 1 . GLU 305 305 25279 1 . ARG 306 306 25279 1 . ARG 307 307 25279 1 . ALA 308 308 25279 1 . ARG 309 309 25279 1 . LEU 310 310 25279 1 . LEU 311 311 25279 1 . GLN 312 312 25279 1 . PHE 313 313 25279 1 . VAL 314 314 25279 1 . THR 315 315 25279 1 . GLY 316 316 25279 1 . SER 317 317 25279 1 . SER 318 318 25279 1 . ARG 319 319 25279 1 . VAL 320 320 25279 1 . PRO 321 321 25279 1 . LEU 322 322 25279 1 . GLN 323 323 25279 1 . GLY 324 324 25279 1 . PHE 325 325 25279 1 . LYS 326 326 25279 1 . ALA 327 327 25279 1 . LEU 328 328 25279 1 . GLN 329 329 25279 1 . GLY 330 330 25279 1 . ALA 331 331 25279 1 . ALA 332 332 25279 1 . GLY 333 333 25279 1 . PRO 334 334 25279 1 . ARG 335 335 25279 1 . LEU 336 336 25279 1 . PHE 337 337 25279 1 . THR 338 338 25279 1 . ILE 339 339 25279 1 . HIS 340 340 25279 1 . GLN 341 341 25279 1 . ILE 342 342 25279 1 . ASP 343 343 25279 1 . ALA 344 344 25279 1 . CYS 345 345 25279 1 . THR 346 346 25279 1 . ASN 347 347 25279 1 . ASN 348 348 25279 1 . LEU 349 349 25279 1 . PRO 350 350 25279 1 . LYS 351 351 25279 1 . ALA 352 352 25279 1 . HIS 353 353 25279 1 . THR 354 354 25279 1 . CYS 355 355 25279 1 . PHE 356 356 25279 1 . ASN 357 357 25279 1 . ARG 358 358 25279 1 . ILE 359 359 25279 1 . ASP 360 360 25279 1 . ILE 361 361 25279 1 . PRO 362 362 25279 1 . PRO 363 363 25279 1 . TYR 364 364 25279 1 . GLU 365 365 25279 1 . SER 366 366 25279 1 . TYR 367 367 25279 1 . GLU 368 368 25279 1 . LYS 369 369 25279 1 . LEU 370 370 25279 1 . TYR 371 371 25279 1 . GLU 372 372 25279 1 . LYS 373 373 25279 1 . LEU 374 374 25279 1 . LEU 375 375 25279 1 . THR 376 376 25279 1 . ALA 377 377 25279 1 . ILE 378 378 25279 1 . GLU 379 379 25279 1 . GLU 380 380 25279 1 . THR 381 381 25279 1 . CYS 382 382 25279 1 . GLY 383 383 25279 1 . PHE 384 384 25279 1 . ALA 385 385 25279 1 . VAL 386 386 25279 1 . GLU 387 387 25279 1 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 25279 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25279 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 25279 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) 'RIL CodonPlus' . . . . 'pProEx HTb' . . . 25279 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25279 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'Smurf2 HECT domain' '[U-1H,13C Met e- and Ile d1-methyl; 2H,12C]' . . 1 $entity . . 40 . . uM . . . . 25279 1 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25279 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25279 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM NaP pH 6.5, 150 mM NaCl, 1 mM DTT' 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 6.5 . pH 25279 1 pressure 1 . atm 25279 1 temperature 300 . K 25279 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25279 _Software.ID 1 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25279 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 25279 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25279 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25279 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 25279 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 25279 _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 $spectrometer_1 . . . . . . . . . . . . . . . . . 25279 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25279 _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 na 'methyl carbons' . . . . na 0 na direct 1 . . . . . 25279 1 H 1 na protons . . . . na 0 na direct 1 . . . . . 25279 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25279 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HMQC' . . . 25279 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 17 17 ILE HD11 H 1 1.056 . . . . . . . . 378 ILE QD1 . 25279 1 2 . 1 . 1 17 17 ILE HD12 H 1 1.056 . . . . . . . . 378 ILE QD1 . 25279 1 3 . 1 . 1 17 17 ILE HD13 H 1 1.056 . . . . . . . . 378 ILE QD1 . 25279 1 4 . 1 . 1 17 17 ILE CD1 C 13 11.968 . . . . . . . . 378 ILE CD1 . 25279 1 5 . 1 . 1 34 34 ILE HD11 H 1 0.560 . . . . . . . . 395 ILE QD1 . 25279 1 6 . 1 . 1 34 34 ILE HD12 H 1 0.560 . . . . . . . . 395 ILE QD1 . 25279 1 7 . 1 . 1 34 34 ILE HD13 H 1 0.560 . . . . . . . . 395 ILE QD1 . 25279 1 8 . 1 . 1 34 34 ILE CD1 C 13 13.550 . . . . . . . . 395 ILE CD1 . 25279 1 9 . 1 . 1 41 41 ILE HD11 H 1 1.516 . . . . . . . . 402 ILE QD1 . 25279 1 10 . 1 . 1 41 41 ILE HD12 H 1 1.516 . . . . . . . . 402 ILE QD1 . 25279 1 11 . 1 . 1 41 41 ILE HD13 H 1 1.516 . . . . . . . . 402 ILE QD1 . 25279 1 12 . 1 . 1 41 41 ILE CD1 C 13 16.069 . . . . . . . . 402 ILE CD1 . 25279 1 13 . 1 . 1 50 50 MET HE1 H 1 1.793 . . . . . . . . 411 MET QE . 25279 1 14 . 1 . 1 50 50 MET HE2 H 1 1.793 . . . . . . . . 411 MET QE . 25279 1 15 . 1 . 1 50 50 MET HE3 H 1 1.793 . . . . . . . . 411 MET QE . 25279 1 16 . 1 . 1 50 50 MET CE C 13 14.511 . . . . . . . . 411 MET CE . 25279 1 17 . 1 . 1 52 52 MET HE1 H 1 2.180 . . . . . . . . 413 MET QE . 25279 1 18 . 1 . 1 52 52 MET HE2 H 1 2.180 . . . . . . . . 413 MET QE . 25279 1 19 . 1 . 1 52 52 MET HE3 H 1 2.180 . . . . . . . . 413 MET QE . 25279 1 20 . 1 . 1 52 52 MET CE C 13 18.823 . . . . . . . . 413 MET CE . 25279 1 21 . 1 . 1 62 62 MET HE1 H 1 1.577 . . . . . . . . 423 MET QE . 25279 1 22 . 1 . 1 62 62 MET HE2 H 1 1.577 . . . . . . . . 423 MET QE . 25279 1 23 . 1 . 1 62 62 MET HE3 H 1 1.577 . . . . . . . . 423 MET QE . 25279 1 24 . 1 . 1 62 62 MET CE C 13 16.268 . . . . . . . . 423 MET CE . 25279 1 25 . 1 . 1 63 63 ILE HD11 H 1 -0.142 . . . . . . . . 424 ILE QD1 . 25279 1 26 . 1 . 1 63 63 ILE HD12 H 1 -0.142 . . . . . . . . 424 ILE QD1 . 25279 1 27 . 1 . 1 63 63 ILE HD13 H 1 -0.142 . . . . . . . . 424 ILE QD1 . 25279 1 28 . 1 . 1 63 63 ILE CD1 C 13 10.128 . . . . . . . . 424 ILE CD1 . 25279 1 29 . 1 . 1 88 88 MET HE1 H 1 2.018 . . . . . . . . 449 MET QE . 25279 1 30 . 1 . 1 88 88 MET HE2 H 1 2.018 . . . . . . . . 449 MET QE . 25279 1 31 . 1 . 1 88 88 MET HE3 H 1 2.018 . . . . . . . . 449 MET QE . 25279 1 32 . 1 . 1 88 88 MET CE C 13 17.452 . . . . . . . . 449 MET CE . 25279 1 33 . 1 . 1 128 128 ILE HD11 H 1 0.808 . . . . . . . . 489 ILE QD1 . 25279 1 34 . 1 . 1 128 128 ILE HD12 H 1 0.808 . . . . . . . . 489 ILE QD1 . 25279 1 35 . 1 . 1 128 128 ILE HD13 H 1 0.808 . . . . . . . . 489 ILE QD1 . 25279 1 36 . 1 . 1 128 128 ILE CD1 C 13 9.249 . . . . . . . . 489 ILE CD1 . 25279 1 37 . 1 . 1 129 129 MET HE1 H 1 2.092 . . . . . . . . 490 MET QE . 25279 1 38 . 1 . 1 129 129 MET HE2 H 1 2.092 . . . . . . . . 490 MET QE . 25279 1 39 . 1 . 1 129 129 MET HE3 H 1 2.092 . . . . . . . . 490 MET QE . 25279 1 40 . 1 . 1 129 129 MET CE C 13 16.479 . . . . . . . . 490 MET CE . 25279 1 41 . 1 . 1 131 131 MET HE1 H 1 2.495 . . . . . . . . 492 MET QE . 25279 1 42 . 1 . 1 131 131 MET HE2 H 1 2.495 . . . . . . . . 492 MET QE . 25279 1 43 . 1 . 1 131 131 MET HE3 H 1 2.495 . . . . . . . . 492 MET QE . 25279 1 44 . 1 . 1 131 131 MET CE C 13 17.815 . . . . . . . . 492 MET CE . 25279 1 45 . 1 . 1 139 139 ILE HD11 H 1 1.014 . . . . . . . . 500 ILE QD1 . 25279 1 46 . 1 . 1 139 139 ILE HD12 H 1 1.014 . . . . . . . . 500 ILE QD1 . 25279 1 47 . 1 . 1 139 139 ILE HD13 H 1 1.014 . . . . . . . . 500 ILE QD1 . 25279 1 48 . 1 . 1 139 139 ILE CD1 C 13 13.491 . . . . . . . . 500 ILE CD1 . 25279 1 49 . 1 . 1 156 156 ILE HD11 H 1 0.436 . . . . . . . . 517 ILE QD1 . 25279 1 50 . 1 . 1 156 156 ILE HD12 H 1 0.436 . . . . . . . . 517 ILE QD1 . 25279 1 51 . 1 . 1 156 156 ILE HD13 H 1 0.436 . . . . . . . . 517 ILE QD1 . 25279 1 52 . 1 . 1 156 156 ILE CD1 C 13 10.409 . . . . . . . . 517 ILE CD1 . 25279 1 53 . 1 . 1 161 161 MET HE1 H 1 2.257 . . . . . . . . 522 MET QE . 25279 1 54 . 1 . 1 161 161 MET HE2 H 1 2.257 . . . . . . . . 522 MET QE . 25279 1 55 . 1 . 1 161 161 MET HE3 H 1 2.257 . . . . . . . . 522 MET QE . 25279 1 56 . 1 . 1 161 161 MET CE C 13 18.694 . . . . . . . . 522 MET CE . 25279 1 57 . 1 . 1 175 175 ILE HD11 H 1 1.246 . . . . . . . . 536 ILE QD1 . 25279 1 58 . 1 . 1 175 175 ILE HD12 H 1 1.246 . . . . . . . . 536 ILE QD1 . 25279 1 59 . 1 . 1 175 175 ILE HD13 H 1 1.246 . . . . . . . . 536 ILE QD1 . 25279 1 60 . 1 . 1 175 175 ILE CD1 C 13 14.042 . . . . . . . . 536 ILE CD1 . 25279 1 61 . 1 . 1 180 180 ILE HD11 H 1 0.916 . . . . . . . . 541 ILE QD1 . 25279 1 62 . 1 . 1 180 180 ILE HD12 H 1 0.916 . . . . . . . . 541 ILE QD1 . 25279 1 63 . 1 . 1 180 180 ILE HD13 H 1 0.916 . . . . . . . . 541 ILE QD1 . 25279 1 64 . 1 . 1 180 180 ILE CD1 C 13 14.924 . . . . . . . . 541 ILE CD1 . 25279 1 65 . 1 . 1 198 198 ILE HD11 H 1 0.970 . . . . . . . . 559 ILE QD1 . 25279 1 66 . 1 . 1 198 198 ILE HD12 H 1 0.970 . . . . . . . . 559 ILE QD1 . 25279 1 67 . 1 . 1 198 198 ILE HD13 H 1 0.970 . . . . . . . . 559 ILE QD1 . 25279 1 68 . 1 . 1 198 198 ILE CD1 C 13 11.651 . . . . . . . . 559 ILE CD1 . 25279 1 69 . 1 . 1 199 199 ILE HD11 H 1 1.084 . . . . . . . . 560 ILE QD1 . 25279 1 70 . 1 . 1 199 199 ILE HD12 H 1 1.084 . . . . . . . . 560 ILE QD1 . 25279 1 71 . 1 . 1 199 199 ILE HD13 H 1 1.084 . . . . . . . . 560 ILE QD1 . 25279 1 72 . 1 . 1 199 199 ILE CD1 C 13 12.753 . . . . . . . . 560 ILE CD1 . 25279 1 73 . 1 . 1 210 210 ILE HD11 H 1 0.735 . . . . . . . . 571 ILE QD1 . 25279 1 74 . 1 . 1 210 210 ILE HD12 H 1 0.735 . . . . . . . . 571 ILE QD1 . 25279 1 75 . 1 . 1 210 210 ILE HD13 H 1 0.735 . . . . . . . . 571 ILE QD1 . 25279 1 76 . 1 . 1 210 210 ILE CD1 C 13 13.702 . . . . . . . . 571 ILE CD1 . 25279 1 77 . 1 . 1 233 233 ILE HD11 H 1 0.916 . . . . . . . . 594 ILE QD1 . 25279 1 78 . 1 . 1 233 233 ILE HD12 H 1 0.916 . . . . . . . . 594 ILE QD1 . 25279 1 79 . 1 . 1 233 233 ILE HD13 H 1 0.916 . . . . . . . . 594 ILE QD1 . 25279 1 80 . 1 . 1 233 233 ILE CD1 C 13 14.957 . . . . . . . . 594 ILE CD1 . 25279 1 81 . 1 . 1 248 248 ILE HD11 H 1 1.040 . . . . . . . . 609 ILE QD1 . 25279 1 82 . 1 . 1 248 248 ILE HD12 H 1 1.040 . . . . . . . . 609 ILE QD1 . 25279 1 83 . 1 . 1 248 248 ILE HD13 H 1 1.040 . . . . . . . . 609 ILE QD1 . 25279 1 84 . 1 . 1 248 248 ILE CD1 C 13 10.796 . . . . . . . . 609 ILE CD1 . 25279 1 85 . 1 . 1 265 265 ILE HD11 H 1 0.909 . . . . . . . . 626 ILE QD1 . 25279 1 86 . 1 . 1 265 265 ILE HD12 H 1 0.909 . . . . . . . . 626 ILE QD1 . 25279 1 87 . 1 . 1 265 265 ILE HD13 H 1 0.909 . . . . . . . . 626 ILE QD1 . 25279 1 88 . 1 . 1 265 265 ILE CD1 C 13 12.378 . . . . . . . . 626 ILE CD1 . 25279 1 89 . 1 . 1 271 271 ILE HD11 H 1 1.042 . . . . . . . . 632 ILE QD1 . 25279 1 90 . 1 . 1 271 271 ILE HD12 H 1 1.042 . . . . . . . . 632 ILE QD1 . 25279 1 91 . 1 . 1 271 271 ILE HD13 H 1 1.042 . . . . . . . . 632 ILE QD1 . 25279 1 92 . 1 . 1 271 271 ILE CD1 C 13 13.361 . . . . . . . . 632 ILE CD1 . 25279 1 93 . 1 . 1 291 291 ILE HD11 H 1 1.186 . . . . . . . . 652 ILE QD1 . 25279 1 94 . 1 . 1 291 291 ILE HD12 H 1 1.186 . . . . . . . . 652 ILE QD1 . 25279 1 95 . 1 . 1 291 291 ILE HD13 H 1 1.186 . . . . . . . . 652 ILE QD1 . 25279 1 96 . 1 . 1 291 291 ILE CD1 C 13 15.366 . . . . . . . . 652 ILE CD1 . 25279 1 97 . 1 . 1 339 339 ILE HD11 H 1 0.379 . . . . . . . . 700 ILE QD1 . 25279 1 98 . 1 . 1 339 339 ILE HD12 H 1 0.379 . . . . . . . . 700 ILE QD1 . 25279 1 99 . 1 . 1 339 339 ILE HD13 H 1 0.379 . . . . . . . . 700 ILE QD1 . 25279 1 100 . 1 . 1 339 339 ILE CD1 C 13 13.819 . . . . . . . . 700 ILE CD1 . 25279 1 101 . 1 . 1 342 342 ILE HD11 H 1 0.928 . . . . . . . . 703 ILE QD1 . 25279 1 102 . 1 . 1 342 342 ILE HD12 H 1 0.928 . . . . . . . . 703 ILE QD1 . 25279 1 103 . 1 . 1 342 342 ILE HD13 H 1 0.928 . . . . . . . . 703 ILE QD1 . 25279 1 104 . 1 . 1 342 342 ILE CD1 C 13 14.206 . . . . . . . . 703 ILE CD1 . 25279 1 105 . 1 . 1 359 359 ILE HD11 H 1 1.288 . . . . . . . . 720 ILE QD1 . 25279 1 106 . 1 . 1 359 359 ILE HD12 H 1 1.288 . . . . . . . . 720 ILE QD1 . 25279 1 107 . 1 . 1 359 359 ILE HD13 H 1 1.288 . . . . . . . . 720 ILE QD1 . 25279 1 108 . 1 . 1 359 359 ILE CD1 C 13 13.690 . . . . . . . . 720 ILE CD1 . 25279 1 109 . 1 . 1 361 361 ILE HD11 H 1 1.040 . . . . . . . . 722 ILE QD1 . 25279 1 110 . 1 . 1 361 361 ILE HD12 H 1 1.040 . . . . . . . . 722 ILE QD1 . 25279 1 111 . 1 . 1 361 361 ILE HD13 H 1 1.040 . . . . . . . . 722 ILE QD1 . 25279 1 112 . 1 . 1 361 361 ILE CD1 C 13 13.175 . . . . . . . . 722 ILE CD1 . 25279 1 113 . 1 . 1 378 378 ILE HD11 H 1 0.725 . . . . . . . . 739 ILE QD1 . 25279 1 114 . 1 . 1 378 378 ILE HD12 H 1 0.725 . . . . . . . . 739 ILE QD1 . 25279 1 115 . 1 . 1 378 378 ILE HD13 H 1 0.725 . . . . . . . . 739 ILE QD1 . 25279 1 116 . 1 . 1 378 378 ILE CD1 C 13 15.190 . . . . . . . . 739 ILE CD1 . 25279 1 stop_ save_