data_27073 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ile- 1 Methyl resonance assignment of the Hepatitis C Virus RNA-dependent RNA-polymerase NS5B (strain JFH-1). ; _BMRB_accession_number 27073 _BMRB_flat_file_name bmr27073.str _Entry_type original _Submission_date 2017-04-13 _Accession_date 2017-04-13 _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 Hanoulle Xavier . . 2 Launay Helene . . 3 Mamigonian-Bessa Luiza . . 4 Cantrelle Francois-Xavier . . 5 Schneider Robert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 20 "13C chemical shifts" 20 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-11 update BMRB 'update entry citation' 2017-09-13 original author 'original release' stop_ _Original_release_date 2017-04-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR reveals the intrinsically disordered domain 2 of NS5A protein as an allosteric regulator of the hepatitis C virus RNA polymerase NS5B ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28912275 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bessa Luiza M. . 2 Launay Helene . . 3 Dujardin Marie . . 4 Cantrelle Francois-Xavier . . 5 Lippens Guy . . 6 Landrieu Isabelle . . 7 Schneider Robert . . 8 Hanoulle Xavier . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 117 _Journal_issue . _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 813766 _Page_last 813766 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NS5Bd21 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NS5Bd21 $HCV_polymerase_polypeptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HCV_polymerase_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HCV_polymerase_polypeptide _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'RNA-dependent RNA polymerase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 577 _Mol_residue_sequence ; SMSYSWTGALITPCSPEEEK LPINPLSNSLLRYHNKVYCT TSKSASQRAKKVTFDRTQVL DAHYDSVLKDIKLAASKVSA RLLTLEEACQLTPPHSARSK YGFGAKEVRSLSGRAVNHIK SVWKDLLEDPQTPIPTTIMA KNEVFCVDPAKGGKKPARLI VYPDLGVRVCEKMALYDITQ KLPQAVMGASYGFQYSPAQR VEYLLKAWAEKKDPMGFSYD TRCFDSTVTERDIRTEESIY QACSLPEEARTAIHSLTERL YVGGPMFNSKGQTCGYRRCR ASGVLTTSMGNTITCYVKAL AACKAAGIVAPTMLVCGDDL VVISESQGTEEDERNLRAFT EAMTRYSAPPGDPPRPEYDL ELITSCSSNVSVALGPRGRR RYYLTRDPTTPLARAAWETV RHSPINSWLGNIIQYAPTIW VRMVLMTHFFSILMVQDTLD QNLNFEMYGSVYSVNPLDLP AIIERLHGLDAFSMHTYSHH ELTRVASALRKLGAPPLRVW KSRARAVRASLISRGGKAAV CGRYLFNWAVKTKLKLTPLP EARLLDLSSWFTVGAGGGDI FHSVSRARPRSHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 SER 2 MET 3 SER 4 TYR 5 SER 6 TRP 7 THR 8 GLY 9 ALA 10 LEU 11 ILE 12 THR 13 PRO 14 CYS 15 SER 16 PRO 17 GLU 18 GLU 19 GLU 20 LYS 21 LEU 22 PRO 23 ILE 24 ASN 25 PRO 26 LEU 27 SER 28 ASN 29 SER 30 LEU 31 LEU 32 ARG 33 TYR 34 HIS 35 ASN 36 LYS 37 VAL 38 TYR 39 CYS 40 THR 41 THR 42 SER 43 LYS 44 SER 45 ALA 46 SER 47 GLN 48 ARG 49 ALA 50 LYS 51 LYS 52 VAL 53 THR 54 PHE 55 ASP 56 ARG 57 THR 58 GLN 59 VAL 60 LEU 61 ASP 62 ALA 63 HIS 64 TYR 65 ASP 66 SER 67 VAL 68 LEU 69 LYS 70 ASP 71 ILE 72 LYS 73 LEU 74 ALA 75 ALA 76 SER 77 LYS 78 VAL 79 SER 80 ALA 81 ARG 82 LEU 83 LEU 84 THR 85 LEU 86 GLU 87 GLU 88 ALA 89 CYS 90 GLN 91 LEU 92 THR 93 PRO 94 PRO 95 HIS 96 SER 97 ALA 98 ARG 99 SER 100 LYS 101 TYR 102 GLY 103 PHE 104 GLY 105 ALA 106 LYS 107 GLU 108 VAL 109 ARG 110 SER 111 LEU 112 SER 113 GLY 114 ARG 115 ALA 116 VAL 117 ASN 118 HIS 119 ILE 120 LYS 121 SER 122 VAL 123 TRP 124 LYS 125 ASP 126 LEU 127 LEU 128 GLU 129 ASP 130 PRO 131 GLN 132 THR 133 PRO 134 ILE 135 PRO 136 THR 137 THR 138 ILE 139 MET 140 ALA 141 LYS 142 ASN 143 GLU 144 VAL 145 PHE 146 CYS 147 VAL 148 ASP 149 PRO 150 ALA 151 LYS 152 GLY 153 GLY 154 LYS 155 LYS 156 PRO 157 ALA 158 ARG 159 LEU 160 ILE 161 VAL 162 TYR 163 PRO 164 ASP 165 LEU 166 GLY 167 VAL 168 ARG 169 VAL 170 CYS 171 GLU 172 LYS 173 MET 174 ALA 175 LEU 176 TYR 177 ASP 178 ILE 179 THR 180 GLN 181 LYS 182 LEU 183 PRO 184 GLN 185 ALA 186 VAL 187 MET 188 GLY 189 ALA 190 SER 191 TYR 192 GLY 193 PHE 194 GLN 195 TYR 196 SER 197 PRO 198 ALA 199 GLN 200 ARG 201 VAL 202 GLU 203 TYR 204 LEU 205 LEU 206 LYS 207 ALA 208 TRP 209 ALA 210 GLU 211 LYS 212 LYS 213 ASP 214 PRO 215 MET 216 GLY 217 PHE 218 SER 219 TYR 220 ASP 221 THR 222 ARG 223 CYS 224 PHE 225 ASP 226 SER 227 THR 228 VAL 229 THR 230 GLU 231 ARG 232 ASP 233 ILE 234 ARG 235 THR 236 GLU 237 GLU 238 SER 239 ILE 240 TYR 241 GLN 242 ALA 243 CYS 244 SER 245 LEU 246 PRO 247 GLU 248 GLU 249 ALA 250 ARG 251 THR 252 ALA 253 ILE 254 HIS 255 SER 256 LEU 257 THR 258 GLU 259 ARG 260 LEU 261 TYR 262 VAL 263 GLY 264 GLY 265 PRO 266 MET 267 PHE 268 ASN 269 SER 270 LYS 271 GLY 272 GLN 273 THR 274 CYS 275 GLY 276 TYR 277 ARG 278 ARG 279 CYS 280 ARG 281 ALA 282 SER 283 GLY 284 VAL 285 LEU 286 THR 287 THR 288 SER 289 MET 290 GLY 291 ASN 292 THR 293 ILE 294 THR 295 CYS 296 TYR 297 VAL 298 LYS 299 ALA 300 LEU 301 ALA 302 ALA 303 CYS 304 LYS 305 ALA 306 ALA 307 GLY 308 ILE 309 VAL 310 ALA 311 PRO 312 THR 313 MET 314 LEU 315 VAL 316 CYS 317 GLY 318 ASP 319 ASP 320 LEU 321 VAL 322 VAL 323 ILE 324 SER 325 GLU 326 SER 327 GLN 328 GLY 329 THR 330 GLU 331 GLU 332 ASP 333 GLU 334 ARG 335 ASN 336 LEU 337 ARG 338 ALA 339 PHE 340 THR 341 GLU 342 ALA 343 MET 344 THR 345 ARG 346 TYR 347 SER 348 ALA 349 PRO 350 PRO 351 GLY 352 ASP 353 PRO 354 PRO 355 ARG 356 PRO 357 GLU 358 TYR 359 ASP 360 LEU 361 GLU 362 LEU 363 ILE 364 THR 365 SER 366 CYS 367 SER 368 SER 369 ASN 370 VAL 371 SER 372 VAL 373 ALA 374 LEU 375 GLY 376 PRO 377 ARG 378 GLY 379 ARG 380 ARG 381 ARG 382 TYR 383 TYR 384 LEU 385 THR 386 ARG 387 ASP 388 PRO 389 THR 390 THR 391 PRO 392 LEU 393 ALA 394 ARG 395 ALA 396 ALA 397 TRP 398 GLU 399 THR 400 VAL 401 ARG 402 HIS 403 SER 404 PRO 405 ILE 406 ASN 407 SER 408 TRP 409 LEU 410 GLY 411 ASN 412 ILE 413 ILE 414 GLN 415 TYR 416 ALA 417 PRO 418 THR 419 ILE 420 TRP 421 VAL 422 ARG 423 MET 424 VAL 425 LEU 426 MET 427 THR 428 HIS 429 PHE 430 PHE 431 SER 432 ILE 433 LEU 434 MET 435 VAL 436 GLN 437 ASP 438 THR 439 LEU 440 ASP 441 GLN 442 ASN 443 LEU 444 ASN 445 PHE 446 GLU 447 MET 448 TYR 449 GLY 450 SER 451 VAL 452 TYR 453 SER 454 VAL 455 ASN 456 PRO 457 LEU 458 ASP 459 LEU 460 PRO 461 ALA 462 ILE 463 ILE 464 GLU 465 ARG 466 LEU 467 HIS 468 GLY 469 LEU 470 ASP 471 ALA 472 PHE 473 SER 474 MET 475 HIS 476 THR 477 TYR 478 SER 479 HIS 480 HIS 481 GLU 482 LEU 483 THR 484 ARG 485 VAL 486 ALA 487 SER 488 ALA 489 LEU 490 ARG 491 LYS 492 LEU 493 GLY 494 ALA 495 PRO 496 PRO 497 LEU 498 ARG 499 VAL 500 TRP 501 LYS 502 SER 503 ARG 504 ALA 505 ARG 506 ALA 507 VAL 508 ARG 509 ALA 510 SER 511 LEU 512 ILE 513 SER 514 ARG 515 GLY 516 GLY 517 LYS 518 ALA 519 ALA 520 VAL 521 CYS 522 GLY 523 ARG 524 TYR 525 LEU 526 PHE 527 ASN 528 TRP 529 ALA 530 VAL 531 LYS 532 THR 533 LYS 534 LEU 535 LYS 536 LEU 537 THR 538 PRO 539 LEU 540 PRO 541 GLU 542 ALA 543 ARG 544 LEU 545 LEU 546 ASP 547 LEU 548 SER 549 SER 550 TRP 551 PHE 552 THR 553 VAL 554 GLY 555 ALA 556 GLY 557 GLY 558 GLY 559 ASP 560 ILE 561 PHE 562 HIS 563 SER 564 VAL 565 SER 566 ARG 567 ALA 568 ARG 569 PRO 570 ARG 571 SER 572 HIS 573 HIS 574 HIS 575 HIS 576 HIS 577 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q99IB8 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $HCV_polymerase_polypeptide 'Hepatitis C virus' 11103 Bacteria . Hepacivirus NCV JFH-1 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 $HCV_polymerase_polypeptide 'recombinant technology' . Escherichia coli BL21(DE3) pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 WT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'sodium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 I23V mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'sodium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 I119V mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'sodium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 I233V mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'sodium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 I160V mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'sodium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 I405V mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'sodium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 I412V mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'sodium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 I413V mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'sodium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ save_sample_9 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 I419V mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'sodium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ save_sample_14 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 I432V mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'sodium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ save_sample_10 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 I462V mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'sodium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ save_sample_11 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 I463V mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'sodium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ save_sample_12 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 I512V mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'potassium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ save_sample_13 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 I560V mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'sodium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ save_sample_15 _Saveframe_category sample _Sample_type solution _Details 'NS5Bd21 I363V mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HCV_polymerase_polypeptide 70 uM 50 90 '[Ile-Cd1-13CH3; U-2H]' 'sodium phosphate' 300 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' THP 4 mM . . 'natural abundance' TMSP 0.150 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version NMRFAM-SPARKY loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_1 save_ save_3D_1H-13C-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_5 save_ save_2D_1H-13C_HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_6 save_ save_2D_1H-13C_HMQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_7 save_ save_2D_1H-13C_HMQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_8 save_ save_2D_1H-13C_HMQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_9 save_ save_2D_1H-13C_HMQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_10 save_ save_2D_1H-13C_HMQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_11 save_ save_2D_1H-13C_HMQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_12 save_ save_2D_1H-13C_HMQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_13 save_ save_2D_1H-13C_HMQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_14 save_ save_2D_1H-13C_HMQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_15 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 350 . mM pH 6.8 . pH pressure 1 . atm temperature 305 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'TMSP as reference' 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 TMSPA C 13 'methyl carbon' ppm 0 internal indirect . . . 0.251449530 TMSPA H 1 'methyl protons' ppm 0 internal direct . . . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HMQC' '3D 1H-13C-1H NOESY' '3D 1H-13C-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 $sample_6 $sample_7 $sample_8 $sample_9 $sample_10 $sample_11 $sample_12 $sample_13 $sample_14 $sample_15 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NS5Bd21 _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 11 11 ILE HD1 H 0.663 0.007 1 2 11 11 ILE CD1 C 13.974 0.071 1 3 23 23 ILE HD1 H 0.723 0.007 1 4 23 23 ILE CD1 C 12.881 0.071 1 5 71 71 ILE HD1 H 0.864 0.007 5 6 71 71 ILE CD1 C 12.456 0.071 5 7 119 119 ILE HD1 H 0.842 0.007 1 8 119 119 ILE CD1 C 14.593 0.071 1 9 134 134 ILE HD1 H 0.623 0.007 1 10 134 134 ILE CD1 C 13.420 0.071 1 11 138 138 ILE HD1 H 1.025 0.007 1 12 138 138 ILE CD1 C 14.241 0.071 1 13 160 160 ILE HD1 H 0.807 0.007 1 14 160 160 ILE CD1 C 12.342 0.071 1 15 178 178 ILE HD1 H 0.785 0.007 5 16 178 178 ILE CD1 C 14.435 0.071 5 17 233 233 ILE HD1 H 0.650 0.007 1 18 233 233 ILE CD1 C 12.516 0.071 1 19 239 239 ILE HD1 H 0.607 0.007 1 20 239 239 ILE CD1 C 13.406 0.071 1 21 253 253 ILE HD1 H 0.880 0.007 5 22 253 253 ILE CD1 C 14.310 0.071 5 23 293 293 ILE HD1 H 0.768 0.007 5 24 293 293 ILE CD1 C 13.550 0.071 5 25 308 308 ILE HD1 H 0.691 0.007 1 26 308 308 ILE CD1 C 9.913 0.071 1 27 323 323 ILE HD1 H 0.893 0.007 1 28 323 323 ILE CD1 C 13.510 0.071 1 29 363 363 ILE HD1 H 0.599 0.007 1 30 363 363 ILE CD1 C 12.816 0.071 1 31 419 419 ILE HD1 H 0.600 0.007 1 32 419 419 ILE CD1 C 13.858 0.071 1 33 432 432 ILE HD1 H 0.458 0.007 1 34 432 432 ILE CD1 C 11.788 0.071 1 35 462 462 ILE HD1 H 0.844 0.007 1 36 462 462 ILE CD1 C 14.451 0.071 1 37 463 463 ILE HD1 H 0.802 0.007 1 38 463 463 ILE CD1 C 14.642 0.071 1 39 512 512 ILE HD1 H 0.697 0.007 1 40 512 512 ILE CD1 C 13.523 0.071 1 stop_ save_