data_18407 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR sequential assignments of full-length Sup35p ; _BMRB_accession_number 18407 _BMRB_flat_file_name bmr18407.str _Entry_type original _Submission_date 2012-04-19 _Accession_date 2012-04-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schuetz Anne K. . 2 Luckgei Nina T. . 3 Habenstein Birgit . . 4 Meier Beat H. . 5 Boeckmann Anja . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 84 "15N chemical shifts" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15379 'solution Sup35 NM' 17473 'chimeric sup35 prion' 18406 'solid state Sup35NM' stop_ _Original_release_date 2014-02-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solid-state NMR sequential assignments of the amyloid core of full-length Sup35p' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23943018 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schuetz Anne K. . 2 Habenstein Birgit . . 3 Luckgei Nina T. . 4 Bousset Luc K. . 5 Sourigues Yannick . . 6 Nielsen Anders B. . 7 Melki Ronald K. . 8 Boeckmann Anja . . 9 Meier Beat H. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Sup35p _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sup35 $Sup35 stop_ _System_molecular_weight 78732.142 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Sup35 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sup35 _Molecular_mass 78732.142 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 705 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MSDSNQGNNQQNYQQYSQNG NQQQGNNRYQGYQAYNAQAQ PAGGYYQNYQGYSGYQQGGY QQYNPDAGYQQQYNPQGGYQ QYNPQGGYQQQFNPQGGRGN YKNFNYNNNLQGYQAGFQPQ SQGMSLNDFQKQQKQAAPKP KKTLKLVSSSGIKLANATKK VGTKPAESDKKEEEKSAETK EPTKEPTKVEEPVKKEEKPV QTEEKTEEKSELPKVEDLKI SESTHNTNNANVTSADALIK EQEEEVDDEVVNDMFGGKDH VSLIFMGHVDAGKSTMGGNL LYLTGSVDKRTIEKYEREAK DAGRQGWYLSWVMDTNKEER NDGKTIEVGKAYFETEKRRY TILDAPGHKMYVSEMIGGAS QADVGVLVISARKGEYETGF ERGGQTREHALLAKTQGVNK MVVVVNKMDDPTVNWSKERY DQCVSNVSNFLRAIGYNIKT DVVFMPVSGYSGANLKDHVD PKECPWYTGPTLLEYLDTMN HVDRHINAPFMLPIAAKMKD LGTIVEGKIESGHIKKGQST LLMPNKTAVEIQNIYNETEN EVDMAMCGEQVKLRIKGVEE EDISPGFVLTSPKNPIKSVT KFVAQIAIVELKSIIAAGFS CVMHVHTAIEEVHIVKLLHK LEKGTNRKSKKPPAFAKKGM KVIAVLETEAPVCVETYQDY PQLGRFTLRDQGTTIAIGKI VKIAE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS 11 -10 SER 12 -9 SER 13 -8 GLY 14 -7 LEU 15 -6 VAL 16 -5 PRO 17 -4 ARG 18 -3 GLY 19 -2 SER 20 -1 HIS 21 1 MET 22 2 SER 23 3 ASP 24 4 SER 25 5 ASN 26 6 GLN 27 7 GLY 28 8 ASN 29 9 ASN 30 10 GLN 31 11 GLN 32 12 ASN 33 13 TYR 34 14 GLN 35 15 GLN 36 16 TYR 37 17 SER 38 18 GLN 39 19 ASN 40 20 GLY 41 21 ASN 42 22 GLN 43 23 GLN 44 24 GLN 45 25 GLY 46 26 ASN 47 27 ASN 48 28 ARG 49 29 TYR 50 30 GLN 51 31 GLY 52 32 TYR 53 33 GLN 54 34 ALA 55 35 TYR 56 36 ASN 57 37 ALA 58 38 GLN 59 39 ALA 60 40 GLN 61 41 PRO 62 42 ALA 63 43 GLY 64 44 GLY 65 45 TYR 66 46 TYR 67 47 GLN 68 48 ASN 69 49 TYR 70 50 GLN 71 51 GLY 72 52 TYR 73 53 SER 74 54 GLY 75 55 TYR 76 56 GLN 77 57 GLN 78 58 GLY 79 59 GLY 80 60 TYR 81 61 GLN 82 62 GLN 83 63 TYR 84 64 ASN 85 65 PRO 86 66 ASP 87 67 ALA 88 68 GLY 89 69 TYR 90 70 GLN 91 71 GLN 92 72 GLN 93 73 TYR 94 74 ASN 95 75 PRO 96 76 GLN 97 77 GLY 98 78 GLY 99 79 TYR 100 80 GLN 101 81 GLN 102 82 TYR 103 83 ASN 104 84 PRO 105 85 GLN 106 86 GLY 107 87 GLY 108 88 TYR 109 89 GLN 110 90 GLN 111 91 GLN 112 92 PHE 113 93 ASN 114 94 PRO 115 95 GLN 116 96 GLY 117 97 GLY 118 98 ARG 119 99 GLY 120 100 ASN 121 101 TYR 122 102 LYS 123 103 ASN 124 104 PHE 125 105 ASN 126 106 TYR 127 107 ASN 128 108 ASN 129 109 ASN 130 110 LEU 131 111 GLN 132 112 GLY 133 113 TYR 134 114 GLN 135 115 ALA 136 116 GLY 137 117 PHE 138 118 GLN 139 119 PRO 140 120 GLN 141 121 SER 142 122 GLN 143 123 GLY 144 124 MET 145 125 SER 146 126 LEU 147 127 ASN 148 128 ASP 149 129 PHE 150 130 GLN 151 131 LYS 152 132 GLN 153 133 GLN 154 134 LYS 155 135 GLN 156 136 ALA 157 137 ALA 158 138 PRO 159 139 LYS 160 140 PRO 161 141 LYS 162 142 LYS 163 143 THR 164 144 LEU 165 145 LYS 166 146 LEU 167 147 VAL 168 148 SER 169 149 SER 170 150 SER 171 151 GLY 172 152 ILE 173 153 LYS 174 154 LEU 175 155 ALA 176 156 ASN 177 157 ALA 178 158 THR 179 159 LYS 180 160 LYS 181 161 VAL 182 162 GLY 183 163 THR 184 164 LYS 185 165 PRO 186 166 ALA 187 167 GLU 188 168 SER 189 169 ASP 190 170 LYS 191 171 LYS 192 172 GLU 193 173 GLU 194 174 GLU 195 175 LYS 196 176 SER 197 177 ALA 198 178 GLU 199 179 THR 200 180 LYS 201 181 GLU 202 182 PRO 203 183 THR 204 184 LYS 205 185 GLU 206 186 PRO 207 187 THR 208 188 LYS 209 189 VAL 210 190 GLU 211 191 GLU 212 192 PRO 213 193 VAL 214 194 LYS 215 195 LYS 216 196 GLU 217 197 GLU 218 198 LYS 219 199 PRO 220 200 VAL 221 201 GLN 222 202 THR 223 203 GLU 224 204 GLU 225 205 LYS 226 206 THR 227 207 GLU 228 208 GLU 229 209 LYS 230 210 SER 231 211 GLU 232 212 LEU 233 213 PRO 234 214 LYS 235 215 VAL 236 216 GLU 237 217 ASP 238 218 LEU 239 219 LYS 240 220 ILE 241 221 SER 242 222 GLU 243 223 SER 244 224 THR 245 225 HIS 246 226 ASN 247 227 THR 248 228 ASN 249 229 ASN 250 230 ALA 251 231 ASN 252 232 VAL 253 233 THR 254 234 SER 255 235 ALA 256 236 ASP 257 237 ALA 258 238 LEU 259 239 ILE 260 240 LYS 261 241 GLU 262 242 GLN 263 243 GLU 264 244 GLU 265 245 GLU 266 246 VAL 267 247 ASP 268 248 ASP 269 249 GLU 270 250 VAL 271 251 VAL 272 252 ASN 273 253 ASP 274 254 MET 275 255 PHE 276 256 GLY 277 257 GLY 278 258 LYS 279 259 ASP 280 260 HIS 281 261 VAL 282 262 SER 283 263 LEU 284 264 ILE 285 265 PHE 286 266 MET 287 267 GLY 288 268 HIS 289 269 VAL 290 270 ASP 291 271 ALA 292 272 GLY 293 273 LYS 294 274 SER 295 275 THR 296 276 MET 297 277 GLY 298 278 GLY 299 279 ASN 300 280 LEU 301 281 LEU 302 282 TYR 303 283 LEU 304 284 THR 305 285 GLY 306 286 SER 307 287 VAL 308 288 ASP 309 289 LYS 310 290 ARG 311 291 THR 312 292 ILE 313 293 GLU 314 294 LYS 315 295 TYR 316 296 GLU 317 297 ARG 318 298 GLU 319 299 ALA 320 300 LYS 321 301 ASP 322 302 ALA 323 303 GLY 324 304 ARG 325 305 GLN 326 306 GLY 327 307 TRP 328 308 TYR 329 309 LEU 330 310 SER 331 311 TRP 332 312 VAL 333 313 MET 334 314 ASP 335 315 THR 336 316 ASN 337 317 LYS 338 318 GLU 339 319 GLU 340 320 ARG 341 321 ASN 342 322 ASP 343 323 GLY 344 324 LYS 345 325 THR 346 326 ILE 347 327 GLU 348 328 VAL 349 329 GLY 350 330 LYS 351 331 ALA 352 332 TYR 353 333 PHE 354 334 GLU 355 335 THR 356 336 GLU 357 337 LYS 358 338 ARG 359 339 ARG 360 340 TYR 361 341 THR 362 342 ILE 363 343 LEU 364 344 ASP 365 345 ALA 366 346 PRO 367 347 GLY 368 348 HIS 369 349 LYS 370 350 MET 371 351 TYR 372 352 VAL 373 353 SER 374 354 GLU 375 355 MET 376 356 ILE 377 357 GLY 378 358 GLY 379 359 ALA 380 360 SER 381 361 GLN 382 362 ALA 383 363 ASP 384 364 VAL 385 365 GLY 386 366 VAL 387 367 LEU 388 368 VAL 389 369 ILE 390 370 SER 391 371 ALA 392 372 ARG 393 373 LYS 394 374 GLY 395 375 GLU 396 376 TYR 397 377 GLU 398 378 THR 399 379 GLY 400 380 PHE 401 381 GLU 402 382 ARG 403 383 GLY 404 384 GLY 405 385 GLN 406 386 THR 407 387 ARG 408 388 GLU 409 389 HIS 410 390 ALA 411 391 LEU 412 392 LEU 413 393 ALA 414 394 LYS 415 395 THR 416 396 GLN 417 397 GLY 418 398 VAL 419 399 ASN 420 400 LYS 421 401 MET 422 402 VAL 423 403 VAL 424 404 VAL 425 405 VAL 426 406 ASN 427 407 LYS 428 408 MET 429 409 ASP 430 410 ASP 431 411 PRO 432 412 THR 433 413 VAL 434 414 ASN 435 415 TRP 436 416 SER 437 417 LYS 438 418 GLU 439 419 ARG 440 420 TYR 441 421 ASP 442 422 GLN 443 423 CYS 444 424 VAL 445 425 SER 446 426 ASN 447 427 VAL 448 428 SER 449 429 ASN 450 430 PHE 451 431 LEU 452 432 ARG 453 433 ALA 454 434 ILE 455 435 GLY 456 436 TYR 457 437 ASN 458 438 ILE 459 439 LYS 460 440 THR 461 441 ASP 462 442 VAL 463 443 VAL 464 444 PHE 465 445 MET 466 446 PRO 467 447 VAL 468 448 SER 469 449 GLY 470 450 TYR 471 451 SER 472 452 GLY 473 453 ALA 474 454 ASN 475 455 LEU 476 456 LYS 477 457 ASP 478 458 HIS 479 459 VAL 480 460 ASP 481 461 PRO 482 462 LYS 483 463 GLU 484 464 CYS 485 465 PRO 486 466 TRP 487 467 TYR 488 468 THR 489 469 GLY 490 470 PRO 491 471 THR 492 472 LEU 493 473 LEU 494 474 GLU 495 475 TYR 496 476 LEU 497 477 ASP 498 478 THR 499 479 MET 500 480 ASN 501 481 HIS 502 482 VAL 503 483 ASP 504 484 ARG 505 485 HIS 506 486 ILE 507 487 ASN 508 488 ALA 509 489 PRO 510 490 PHE 511 491 MET 512 492 LEU 513 493 PRO 514 494 ILE 515 495 ALA 516 496 ALA 517 497 LYS 518 498 MET 519 499 LYS 520 500 ASP 521 501 LEU 522 502 GLY 523 503 THR 524 504 ILE 525 505 VAL 526 506 GLU 527 507 GLY 528 508 LYS 529 509 ILE 530 510 GLU 531 511 SER 532 512 GLY 533 513 HIS 534 514 ILE 535 515 LYS 536 516 LYS 537 517 GLY 538 518 GLN 539 519 SER 540 520 THR 541 521 LEU 542 522 LEU 543 523 MET 544 524 PRO 545 525 ASN 546 526 LYS 547 527 THR 548 528 ALA 549 529 VAL 550 530 GLU 551 531 ILE 552 532 GLN 553 533 ASN 554 534 ILE 555 535 TYR 556 536 ASN 557 537 GLU 558 538 THR 559 539 GLU 560 540 ASN 561 541 GLU 562 542 VAL 563 543 ASP 564 544 MET 565 545 ALA 566 546 MET 567 547 CYS 568 548 GLY 569 549 GLU 570 550 GLN 571 551 VAL 572 552 LYS 573 553 LEU 574 554 ARG 575 555 ILE 576 556 LYS 577 557 GLY 578 558 VAL 579 559 GLU 580 560 GLU 581 561 GLU 582 562 ASP 583 563 ILE 584 564 SER 585 565 PRO 586 566 GLY 587 567 PHE 588 568 VAL 589 569 LEU 590 570 THR 591 571 SER 592 572 PRO 593 573 LYS 594 574 ASN 595 575 PRO 596 576 ILE 597 577 LYS 598 578 SER 599 579 VAL 600 580 THR 601 581 LYS 602 582 PHE 603 583 VAL 604 584 ALA 605 585 GLN 606 586 ILE 607 587 ALA 608 588 ILE 609 589 VAL 610 590 GLU 611 591 LEU 612 592 LYS 613 593 SER 614 594 ILE 615 595 ILE 616 596 ALA 617 597 ALA 618 598 GLY 619 599 PHE 620 600 SER 621 601 CYS 622 602 VAL 623 603 MET 624 604 HIS 625 605 VAL 626 606 HIS 627 607 THR 628 608 ALA 629 609 ILE 630 610 GLU 631 611 GLU 632 612 VAL 633 613 HIS 634 614 ILE 635 615 VAL 636 616 LYS 637 617 LEU 638 618 LEU 639 619 HIS 640 620 LYS 641 621 LEU 642 622 GLU 643 623 LYS 644 624 GLY 645 625 THR 646 626 ASN 647 627 ARG 648 628 LYS 649 629 SER 650 630 LYS 651 631 LYS 652 632 PRO 653 633 PRO 654 634 ALA 655 635 PHE 656 636 ALA 657 637 LYS 658 638 LYS 659 639 GLY 660 640 MET 661 641 LYS 662 642 VAL 663 643 ILE 664 644 ALA 665 645 VAL 666 646 LEU 667 647 GLU 668 648 THR 669 649 GLU 670 650 ALA 671 651 PRO 672 652 VAL 673 653 CYS 674 654 VAL 675 655 GLU 676 656 THR 677 657 TYR 678 658 GLN 679 659 ASP 680 660 TYR 681 661 PRO 682 662 GLN 683 663 LEU 684 664 GLY 685 665 ARG 686 666 PHE 687 667 THR 688 668 LEU 689 669 ARG 690 670 ASP 691 671 GLN 692 672 GLY 693 673 THR 694 674 THR 695 675 ILE 696 676 ALA 697 677 ILE 698 678 GLY 699 679 LYS 700 680 ILE 701 681 VAL 702 682 LYS 703 683 ILE 704 684 ALA 705 685 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 4CRN "Cryo-em Of A Pretermination Complex With Erf1 And Erf3" 60.99 430 100.00 100.00 0.00e+00 DBJ GAA22402 "K7_Sup35p [Saccharomyces cerevisiae Kyokai no. 7]" 97.16 685 99.27 99.42 0.00e+00 EMBL CAA30155 "unnamed protein product [Saccharomyces cerevisiae]" 97.16 685 100.00 100.00 0.00e+00 EMBL CAA68760 "GST1 [Saccharomyces cerevisiae]" 97.16 685 99.85 99.85 0.00e+00 EMBL CAA86677 "Sup2p [Saccharomyces cerevisiae]" 97.16 685 100.00 100.00 0.00e+00 EMBL CAY78675 "Sup35p [Saccharomyces cerevisiae EC1118]" 97.16 685 99.42 99.56 0.00e+00 GB AAA35133 "omnipotent suppressor (alt.) [Saccharomyces cerevisiae]" 97.16 685 100.00 100.00 0.00e+00 GB AAF99684 "SUP35 allosuppressor mutant sal3-4 [Saccharomyces cerevisiae]" 97.16 685 99.85 100.00 0.00e+00 GB AAK26176 "prion protein [Saccharomyces cerevisiae]" 97.16 685 99.85 99.85 0.00e+00 GB AAK26180 "prion protein [Saccharomyces cerevisiae]" 97.16 685 99.85 99.85 0.00e+00 GB AAL15028 "Sup35p, partial [Saccharomyces cerevisiae]" 60.85 429 100.00 100.00 0.00e+00 REF NP_010457 "translation termination factor GTPase eRF3 [Saccharomyces cerevisiae S288c]" 97.16 685 100.00 100.00 0.00e+00 SP P05453 "RecName: Full=Eukaryotic peptide chain release factor GTP-binding subunit; AltName: Full=ERF-3; Short=ERF3; AltName: Full=ERF2;" 97.16 685 100.00 100.00 0.00e+00 TPG DAA12014 "TPA: translation termination factor GTPase eRF3 [Saccharomyces cerevisiae S288c]" 97.16 685 100.00 100.00 0.00e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Sup35 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Sup35 'recombinant technology' 'Escherichia coli' Escherichia coli 'BL21 codon plus' pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sup35p _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sup35 15 mg '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_ccpNmr _Saveframe_category software _Name CcpNMR _Version any loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'Spectrum analysis' 'Spectrum display' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details WB save_ ############################# # NMR applied experiments # ############################# save_DARR_100_ms_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 100 ms' _Sample_label $Sup35p save_ save_DARR_20ms_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 20ms' _Sample_label $Sup35p save_ save_NCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name NCA _Sample_label $Sup35p save_ save_NCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name NCACB _Sample_label $Sup35p save_ save_NCOCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name NCOCA _Sample_label $Sup35p save_ save_HC_INEPT_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'HC INEPT' _Sample_label $Sup35p save_ save_NCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name NCACO _Sample_label $Sup35p save_ save_CCC_8 _Saveframe_category NMR_applied_experiment _Experiment_name CCC _Sample_label $Sup35p save_ save_NCACX_9 _Saveframe_category NMR_applied_experiment _Experiment_name NCACX _Sample_label $Sup35p save_ save_NCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name NCO _Sample_label $Sup35p save_ save_NCOCX_11 _Saveframe_category NMR_applied_experiment _Experiment_name NCOCX _Sample_label $Sup35p save_ save_CANCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name CANCO _Sample_label $Sup35p save_ save_DREAM_13 _Saveframe_category NMR_applied_experiment _Experiment_name DREAM _Sample_label $Sup35p save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Condition _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 7.000 . pH pressure 1.000 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.97 internal indirect . . . 0.25144953 water N 15 protons ppm 4.97 internal indirect . . . 0.10132912 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'DARR 100 ms' 'DARR 20ms' NCA NCACB NCOCA 'HC INEPT' NCACO CCC NCACX NCO NCOCX CANCO DREAM stop_ loop_ _Sample_label $Sup35p stop_ _Sample_conditions_label $Condition _Chem_shift_reference_set_label $reference _Mol_system_component_name Sup35 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 22 SER C C 175.777 0.076 1 2 2 22 SER CA C 56.223 0.169 1 3 2 22 SER CB C 65.107 0.149 1 4 2 22 SER N N 117.068 0.196 1 5 3 23 ASP C C 173.820 0.09 1 6 3 23 ASP CA C 56.125 0.147 1 7 3 23 ASP CB C 39.829 0.133 1 8 3 23 ASP CG C 182.811 0.102 1 9 3 23 ASP N N 125.527 0.159 1 10 4 24 SER C C 170.977 0.084 1 11 4 24 SER CA C 58.901 0.115 1 12 4 24 SER CB C 70.937 0.108 1 13 4 24 SER N N 111.623 0.136 1 14 5 25 ASN C C 174.163 0.072 1 15 5 25 ASN CA C 53.197 0.117 1 16 5 25 ASN CB C 42.449 0.067 1 17 5 25 ASN CG C 175.356 0.112 1 18 5 25 ASN N N 117.067 0.107 1 19 5 25 ASN ND2 N 111.337 . 1 20 6 26 GLN C C 174.424 0.043 1 21 6 26 GLN CA C 54.152 0.124 1 22 6 26 GLN CB C 33.448 0.172 1 23 6 26 GLN CG C 35.623 0.003 1 24 6 26 GLN CD C 179.943 0.06 1 25 6 26 GLN N N 120.866 0.226 1 26 6 26 GLN NE2 N 110.746 0.134 1 27 7 27 GLY C C 173.196 0.043 1 28 7 27 GLY CA C 44.525 0.113 1 29 7 27 GLY N N 115.383 0.141 1 30 8 28 ASN C C 174.603 0.001 1 31 8 28 ASN CA C 53.106 0.073 1 32 8 28 ASN CB C 42.928 0.15 1 33 8 28 ASN N N 121.842 0.178 1 34 9 29 ASN C C 174.146 0.117 1 35 9 29 ASN CA C 52.966 0.119 1 36 9 29 ASN CB C 41.436 0.108 1 37 9 29 ASN CG C 172.989 0.042 1 38 9 29 ASN N N 121.502 0.124 1 39 9 29 ASN ND2 N 117.004 0.001 1 40 10 30 GLN C C 175.529 0.108 1 41 10 30 GLN CA C 55.313 0.148 1 42 10 30 GLN CB C 31.725 0.1 1 43 10 30 GLN CG C 32.984 0.165 1 44 10 30 GLN CD C 178.361 0.08 1 45 10 30 GLN N N 128.436 0.125 1 46 10 30 GLN NE2 N 111.356 0.201 1 47 11 31 GLN C C 174.390 0.087 1 48 11 31 GLN CA C 53.956 0.171 1 49 11 31 GLN CB C 35.873 0.14 1 50 11 31 GLN CG C 37.299 0.018 1 51 11 31 GLN CD C 180.143 0.077 1 52 11 31 GLN N N 117.573 0.089 1 53 11 31 GLN NE2 N 115.732 0.132 1 54 19 39 ASN C C 176.499 0.111 1 55 19 39 ASN CA C 53.050 0.107 1 56 19 39 ASN CB C 42.704 0.101 1 57 19 39 ASN CG C 175.101 0.052 1 58 19 39 ASN N N 117.151 0.091 1 59 19 39 ASN ND2 N 111.342 0.005 1 60 20 40 GLY C C 172.395 0.148 1 61 20 40 GLY CA C 46.047 0.085 1 62 20 40 GLY N N 109.935 0.255 1 63 21 41 ASN C C 174.920 0.031 1 64 21 41 ASN CA C 51.074 0.126 1 65 21 41 ASN CB C 41.415 0.122 1 66 21 41 ASN CG C 177.501 0.05 1 67 21 41 ASN N N 123.483 0.136 1 68 22 42 GLN C C 176.725 0.081 1 69 22 42 GLN CA C 54.580 0.123 1 70 22 42 GLN CB C 33.382 0.103 1 71 22 42 GLN CG C 32.232 0.089 1 72 22 42 GLN CD C 177.356 0.047 1 73 22 42 GLN N N 117.027 0.149 1 74 22 42 GLN NE2 N 113.266 0.154 1 75 23 43 GLN C C 173.905 0.166 1 76 23 43 GLN CA C 55.202 0.169 1 77 23 43 GLN CB C 32.404 0.083 1 78 23 43 GLN CG C 34.669 0.001 1 79 23 43 GLN N N 124.234 0.188 1 80 24 44 GLN C C 174.508 0.077 1 81 24 44 GLN CA C 54.569 0.109 1 82 24 44 GLN CB C 34.329 0.032 1 83 24 44 GLN CG C 34.194 0.11 1 84 24 44 GLN CD C 177.018 0.142 1 85 24 44 GLN N N 131.801 0.118 1 86 24 44 GLN NE2 N 110.754 0.136 1 87 25 45 GLY C C 173.051 0.046 1 88 25 45 GLY CA C 46.205 0.072 1 89 25 45 GLY N N 117.017 0.098 1 90 26 46 ASN C C 176.314 0.07 1 91 26 46 ASN CA C 50.401 0.117 1 92 26 46 ASN CB C 40.967 0.063 1 93 26 46 ASN CG C 176.859 0.092 1 94 26 46 ASN N N 120.719 0.145 1 95 26 46 ASN ND2 N 111.519 0.037 1 96 27 47 ASN C C 175.364 0.144 1 97 27 47 ASN CA C 53.225 0.155 1 98 27 47 ASN CB C 41.129 0.083 1 99 27 47 ASN N N 117.219 0.1 1 100 28 48 ARG C C 173.698 0.066 1 101 28 48 ARG CA C 56.405 0.131 1 102 28 48 ARG CB C 34.133 0.142 1 103 28 48 ARG CG C 28.162 0.145 1 104 28 48 ARG CD C 44.692 0.126 1 105 28 48 ARG CZ C 158.825 0.084 1 106 28 48 ARG N N 124.635 0.149 1 107 28 48 ARG NE N 82.226 0.0 1 108 29 49 TYR C C 175.609 0.113 1 109 29 49 TYR CA C 57.504 0.117 1 110 29 49 TYR CB C 42.819 0.001 1 111 29 49 TYR N N 132.228 0.069 1 112 30 50 GLN C C 174.593 0.0 1 113 30 50 GLN CA C 53.806 0.08 1 114 30 50 GLN CB C 32.939 0.0 1 115 30 50 GLN CG C 36.468 0.001 1 116 30 50 GLN N N 117.125 0.101 1 stop_ save_