data_28030 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28030 _Entry.Title ; Complete assignment of Ala, Ile, Leu (proS), Met and Val (proS) methyl groups of human Norovirus protruding domain from the GII.4 Saga4/2006 strain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-10-14 _Entry.Accession_date 2019-10-14 _Entry.Last_release_date 2019-10-14 _Entry.Original_release_date 2019-10-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 Alvaro Mallagaray . . Sr. . 28030 2 Christoph Mueller-Hermes . . . . 28030 3 Robert Creutznacher . . . . 28030 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Lueback, Institute of Chemistry and Metabolomics' . 28030 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28030 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 77 28030 '1H chemical shifts' 231 28030 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 2 . . 2020-04-17 2019-10-14 update BMRB 'update entry citation' 28030 1 . . 2020-01-22 2019-10-14 original author 'original release' 28030 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4X06 'Crystal structure corresponding to the protein here assigned' 28030 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 28030 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31993958 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Complete assignment of Ala, Ile, LeuProS, Met and ValProS methyl groups of the protruding domain from human norovirus GII.4 Saga ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 123 _Citation.Page_last 130 _Citation.Year 2020 _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 Christoph Muller-Hermes C. . . . 28030 1 2 Robert Creutznacher R. . . . 28030 1 3 Alvaro Mallagaray A. . . . 28030 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28030 _Assembly.ID 1 _Assembly.Name 'Norovirus P dimers' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 68128 _Assembly.Enzyme_commission_number . _Assembly.Details 'Homodimer corresponding to the protruding domain from human Norovirus GII.4 Saga4/2006' _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 'Norovirus_P, Monomer 1' 1 $Norovirus_P-dimer A . yes native no no . . . 28030 1 2 'Norovirus_P, Monomer 2' 1 $Norovirus_P-dimer B . yes native no no . . . 28030 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 NCBI AB447457.1 . . na . 'Norovirus Hu/GII-4/Saga4/2006/JP' 'For this study, only amino acids 225-530 from the CDS VP1 were expressed' 28030 1 yes PDB 4OOX . . X-ray 1.2 'Structure of apo form of P domain from norovirus strain Saga4' 'In the crystal structure only a P-monomer is present, while the NMR study was conducted with P-dimers' 28030 1 yes PDB 4x06 . . X-ray 1.218 'Structure of P-dimer from norovirus strain Saga4 in complex with HBGA type B. The NMR data corresponds to the apo form' . 28030 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; P-dimers can interact with bile acids, which are either required for infection or promote infectivity, depending on the viral strain ; 28030 1 ; P-dimers from human Norovirus are responsible for the interaction of histo blood group antigens, a cell attachment factor require d for infection ; 28030 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Norovirus_P-dimer _Entity.Sf_category entity _Entity.Sf_framecode Norovirus_P-dimer _Entity.Entry_ID 28030 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Norovirus_protruding_domain _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 ; GPGSKPFTVPILTVEEMTNS RFPIPLEKLFTGPSGAFVVQ PQNGRCTTDGVLLGTTQLSP VNICTFRGDVTHIAGSRNYT MNLASLNWNNYDPTEEIPAP LGTPDFVGKIQGLLTQTTKG DGSTRGHKATVYTGSAPFTP KLGSVQFSTDTENDFETHQN TKFTPVGVIQDGSTTHRNEP QQWVLPSYSGRNVHNVHLAP AVAPTFPGEQLLFFRSTMPG CSGYPNMDLDCLLPQEWVQH FYQEAAPAQSDVALLRFVNP DTGRVLFECKLHKSGYVTVA HTGQHDLVIPPNGYFRFDSW VNQFYTLAPM ; _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 310 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Protruding domain from human Norovirus' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 34064 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 4OOX . 'Chain A' . . . . . . . . . . . . . . 28030 1 2 yes NCBI BAG70518.1 . 'VP1 [Norovirus Hu/GII-4/Saga4/2006/JP]' . . . . . . . . . . . . . . 28030 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 1 221 GLY . 28030 1 2 222 PRO . 28030 1 3 223 GLY . 28030 1 4 224 SER . 28030 1 5 225 LYS . 28030 1 6 226 PRO . 28030 1 7 227 PHE . 28030 1 8 228 THR . 28030 1 9 229 VAL . 28030 1 10 230 PRO . 28030 1 11 231 ILE . 28030 1 12 232 LEU . 28030 1 13 233 THR . 28030 1 14 234 VAL . 28030 1 15 235 GLU . 28030 1 16 236 GLU . 28030 1 17 237 MET . 28030 1 18 238 THR . 28030 1 19 239 ASN . 28030 1 20 240 SER . 28030 1 21 241 ARG . 28030 1 22 242 PHE . 28030 1 23 243 PRO . 28030 1 24 244 ILE . 28030 1 25 245 PRO . 28030 1 26 246 LEU . 28030 1 27 247 GLU . 28030 1 28 248 LYS . 28030 1 29 249 LEU . 28030 1 30 250 PHE . 28030 1 31 251 THR . 28030 1 32 252 GLY . 28030 1 33 253 PRO . 28030 1 34 254 SER . 28030 1 35 255 GLY . 28030 1 36 256 ALA . 28030 1 37 257 PHE . 28030 1 38 258 VAL . 28030 1 39 259 VAL . 28030 1 40 260 GLN . 28030 1 41 261 PRO . 28030 1 42 262 GLN . 28030 1 43 263 ASN . 28030 1 44 264 GLY . 28030 1 45 265 ARG . 28030 1 46 266 CYS . 28030 1 47 267 THR . 28030 1 48 268 THR . 28030 1 49 269 ASP . 28030 1 50 270 GLY . 28030 1 51 271 VAL . 28030 1 52 272 LEU . 28030 1 53 273 LEU . 28030 1 54 274 GLY . 28030 1 55 275 THR . 28030 1 56 276 THR . 28030 1 57 277 GLN . 28030 1 58 278 LEU . 28030 1 59 279 SER . 28030 1 60 280 PRO . 28030 1 61 281 VAL . 28030 1 62 282 ASN . 28030 1 63 283 ILE . 28030 1 64 284 CYS . 28030 1 65 285 THR . 28030 1 66 286 PHE . 28030 1 67 287 ARG . 28030 1 68 288 GLY . 28030 1 69 289 ASP . 28030 1 70 290 VAL . 28030 1 71 291 THR . 28030 1 72 292 HIS . 28030 1 73 293 ILE . 28030 1 74 294 ALA . 28030 1 75 295 GLY . 28030 1 76 296 SER . 28030 1 77 297 ARG . 28030 1 78 298 ASN . 28030 1 79 299 TYR . 28030 1 80 300 THR . 28030 1 81 301 MET . 28030 1 82 302 ASN . 28030 1 83 303 LEU . 28030 1 84 304 ALA . 28030 1 85 305 SER . 28030 1 86 306 LEU . 28030 1 87 307 ASN . 28030 1 88 308 TRP . 28030 1 89 309 ASN . 28030 1 90 310 ASN . 28030 1 91 311 TYR . 28030 1 92 312 ASP . 28030 1 93 313 PRO . 28030 1 94 314 THR . 28030 1 95 315 GLU . 28030 1 96 316 GLU . 28030 1 97 317 ILE . 28030 1 98 318 PRO . 28030 1 99 319 ALA . 28030 1 100 320 PRO . 28030 1 101 321 LEU . 28030 1 102 322 GLY . 28030 1 103 323 THR . 28030 1 104 324 PRO . 28030 1 105 325 ASP . 28030 1 106 326 PHE . 28030 1 107 327 VAL . 28030 1 108 328 GLY . 28030 1 109 329 LYS . 28030 1 110 330 ILE . 28030 1 111 331 GLN . 28030 1 112 332 GLY . 28030 1 113 333 LEU . 28030 1 114 334 LEU . 28030 1 115 335 THR . 28030 1 116 336 GLN . 28030 1 117 337 THR . 28030 1 118 338 THR . 28030 1 119 339 LYS . 28030 1 120 340 GLY . 28030 1 121 341 ASP . 28030 1 122 342 GLY . 28030 1 123 343 SER . 28030 1 124 344 THR . 28030 1 125 345 ARG . 28030 1 126 346 GLY . 28030 1 127 347 HIS . 28030 1 128 348 LYS . 28030 1 129 349 ALA . 28030 1 130 350 THR . 28030 1 131 351 VAL . 28030 1 132 352 TYR . 28030 1 133 353 THR . 28030 1 134 354 GLY . 28030 1 135 355 SER . 28030 1 136 356 ALA . 28030 1 137 357 PRO . 28030 1 138 358 PHE . 28030 1 139 359 THR . 28030 1 140 360 PRO . 28030 1 141 361 LYS . 28030 1 142 362 LEU . 28030 1 143 363 GLY . 28030 1 144 364 SER . 28030 1 145 365 VAL . 28030 1 146 366 GLN . 28030 1 147 367 PHE . 28030 1 148 368 SER . 28030 1 149 369 THR . 28030 1 150 370 ASP . 28030 1 151 371 THR . 28030 1 152 372 GLU . 28030 1 153 373 ASN . 28030 1 154 374 ASP . 28030 1 155 375 PHE . 28030 1 156 376 GLU . 28030 1 157 377 THR . 28030 1 158 378 HIS . 28030 1 159 379 GLN . 28030 1 160 380 ASN . 28030 1 161 381 THR . 28030 1 162 382 LYS . 28030 1 163 383 PHE . 28030 1 164 384 THR . 28030 1 165 385 PRO . 28030 1 166 386 VAL . 28030 1 167 387 GLY . 28030 1 168 388 VAL . 28030 1 169 389 ILE . 28030 1 170 390 GLN . 28030 1 171 391 ASP . 28030 1 172 392 GLY . 28030 1 173 393 SER . 28030 1 174 394 THR . 28030 1 175 395 THR . 28030 1 176 396 HIS . 28030 1 177 397 ARG . 28030 1 178 398 ASN . 28030 1 179 399 GLU . 28030 1 180 400 PRO . 28030 1 181 401 GLN . 28030 1 182 402 GLN . 28030 1 183 403 TRP . 28030 1 184 404 VAL . 28030 1 185 405 LEU . 28030 1 186 406 PRO . 28030 1 187 407 SER . 28030 1 188 408 TYR . 28030 1 189 409 SER . 28030 1 190 410 GLY . 28030 1 191 411 ARG . 28030 1 192 412 ASN . 28030 1 193 413 VAL . 28030 1 194 414 HIS . 28030 1 195 415 ASN . 28030 1 196 416 VAL . 28030 1 197 417 HIS . 28030 1 198 418 LEU . 28030 1 199 419 ALA . 28030 1 200 420 PRO . 28030 1 201 421 ALA . 28030 1 202 422 VAL . 28030 1 203 423 ALA . 28030 1 204 424 PRO . 28030 1 205 425 THR . 28030 1 206 426 PHE . 28030 1 207 427 PRO . 28030 1 208 428 GLY . 28030 1 209 429 GLU . 28030 1 210 430 GLN . 28030 1 211 431 LEU . 28030 1 212 432 LEU . 28030 1 213 433 PHE . 28030 1 214 434 PHE . 28030 1 215 435 ARG . 28030 1 216 436 SER . 28030 1 217 437 THR . 28030 1 218 438 MET . 28030 1 219 439 PRO . 28030 1 220 440 GLY . 28030 1 221 441 CYS . 28030 1 222 442 SER . 28030 1 223 443 GLY . 28030 1 224 444 TYR . 28030 1 225 445 PRO . 28030 1 226 446 ASN . 28030 1 227 447 MET . 28030 1 228 448 ASP . 28030 1 229 449 LEU . 28030 1 230 450 ASP . 28030 1 231 451 CYS . 28030 1 232 452 LEU . 28030 1 233 453 LEU . 28030 1 234 454 PRO . 28030 1 235 455 GLN . 28030 1 236 456 GLU . 28030 1 237 457 TRP . 28030 1 238 458 VAL . 28030 1 239 459 GLN . 28030 1 240 460 HIS . 28030 1 241 461 PHE . 28030 1 242 462 TYR . 28030 1 243 463 GLN . 28030 1 244 464 GLU . 28030 1 245 465 ALA . 28030 1 246 466 ALA . 28030 1 247 467 PRO . 28030 1 248 468 ALA . 28030 1 249 469 GLN . 28030 1 250 470 SER . 28030 1 251 471 ASP . 28030 1 252 472 VAL . 28030 1 253 473 ALA . 28030 1 254 474 LEU . 28030 1 255 475 LEU . 28030 1 256 476 ARG . 28030 1 257 477 PHE . 28030 1 258 478 VAL . 28030 1 259 479 ASN . 28030 1 260 480 PRO . 28030 1 261 481 ASP . 28030 1 262 482 THR . 28030 1 263 483 GLY . 28030 1 264 484 ARG . 28030 1 265 485 VAL . 28030 1 266 486 LEU . 28030 1 267 487 PHE . 28030 1 268 488 GLU . 28030 1 269 489 CYS . 28030 1 270 490 LYS . 28030 1 271 491 LEU . 28030 1 272 492 HIS . 28030 1 273 493 LYS . 28030 1 274 494 SER . 28030 1 275 495 GLY . 28030 1 276 496 TYR . 28030 1 277 497 VAL . 28030 1 278 498 THR . 28030 1 279 499 VAL . 28030 1 280 500 ALA . 28030 1 281 501 HIS . 28030 1 282 502 THR . 28030 1 283 503 GLY . 28030 1 284 504 GLN . 28030 1 285 505 HIS . 28030 1 286 506 ASP . 28030 1 287 507 LEU . 28030 1 288 508 VAL . 28030 1 289 509 ILE . 28030 1 290 510 PRO . 28030 1 291 511 PRO . 28030 1 292 512 ASN . 28030 1 293 513 GLY . 28030 1 294 514 TYR . 28030 1 295 515 PHE . 28030 1 296 516 ARG . 28030 1 297 517 PHE . 28030 1 298 518 ASP . 28030 1 299 519 SER . 28030 1 300 520 TRP . 28030 1 301 521 VAL . 28030 1 302 522 ASN . 28030 1 303 523 GLN . 28030 1 304 524 PHE . 28030 1 305 525 TYR . 28030 1 306 526 THR . 28030 1 307 527 LEU . 28030 1 308 528 ALA . 28030 1 309 529 PRO . 28030 1 310 530 MET . 28030 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 28030 1 . PRO 2 2 28030 1 . GLY 3 3 28030 1 . SER 4 4 28030 1 . LYS 5 5 28030 1 . PRO 6 6 28030 1 . PHE 7 7 28030 1 . THR 8 8 28030 1 . VAL 9 9 28030 1 . PRO 10 10 28030 1 . ILE 11 11 28030 1 . LEU 12 12 28030 1 . THR 13 13 28030 1 . VAL 14 14 28030 1 . GLU 15 15 28030 1 . GLU 16 16 28030 1 . MET 17 17 28030 1 . THR 18 18 28030 1 . ASN 19 19 28030 1 . SER 20 20 28030 1 . ARG 21 21 28030 1 . PHE 22 22 28030 1 . PRO 23 23 28030 1 . ILE 24 24 28030 1 . PRO 25 25 28030 1 . LEU 26 26 28030 1 . GLU 27 27 28030 1 . LYS 28 28 28030 1 . LEU 29 29 28030 1 . PHE 30 30 28030 1 . THR 31 31 28030 1 . GLY 32 32 28030 1 . PRO 33 33 28030 1 . SER 34 34 28030 1 . GLY 35 35 28030 1 . ALA 36 36 28030 1 . PHE 37 37 28030 1 . VAL 38 38 28030 1 . VAL 39 39 28030 1 . GLN 40 40 28030 1 . PRO 41 41 28030 1 . GLN 42 42 28030 1 . ASN 43 43 28030 1 . GLY 44 44 28030 1 . ARG 45 45 28030 1 . CYS 46 46 28030 1 . THR 47 47 28030 1 . THR 48 48 28030 1 . ASP 49 49 28030 1 . GLY 50 50 28030 1 . VAL 51 51 28030 1 . LEU 52 52 28030 1 . LEU 53 53 28030 1 . GLY 54 54 28030 1 . THR 55 55 28030 1 . THR 56 56 28030 1 . GLN 57 57 28030 1 . LEU 58 58 28030 1 . SER 59 59 28030 1 . PRO 60 60 28030 1 . VAL 61 61 28030 1 . ASN 62 62 28030 1 . ILE 63 63 28030 1 . CYS 64 64 28030 1 . THR 65 65 28030 1 . PHE 66 66 28030 1 . ARG 67 67 28030 1 . GLY 68 68 28030 1 . ASP 69 69 28030 1 . VAL 70 70 28030 1 . THR 71 71 28030 1 . HIS 72 72 28030 1 . ILE 73 73 28030 1 . ALA 74 74 28030 1 . GLY 75 75 28030 1 . SER 76 76 28030 1 . ARG 77 77 28030 1 . ASN 78 78 28030 1 . TYR 79 79 28030 1 . THR 80 80 28030 1 . MET 81 81 28030 1 . ASN 82 82 28030 1 . LEU 83 83 28030 1 . ALA 84 84 28030 1 . SER 85 85 28030 1 . LEU 86 86 28030 1 . ASN 87 87 28030 1 . TRP 88 88 28030 1 . ASN 89 89 28030 1 . ASN 90 90 28030 1 . TYR 91 91 28030 1 . ASP 92 92 28030 1 . PRO 93 93 28030 1 . THR 94 94 28030 1 . GLU 95 95 28030 1 . GLU 96 96 28030 1 . ILE 97 97 28030 1 . PRO 98 98 28030 1 . ALA 99 99 28030 1 . PRO 100 100 28030 1 . LEU 101 101 28030 1 . GLY 102 102 28030 1 . THR 103 103 28030 1 . PRO 104 104 28030 1 . ASP 105 105 28030 1 . PHE 106 106 28030 1 . VAL 107 107 28030 1 . GLY 108 108 28030 1 . LYS 109 109 28030 1 . ILE 110 110 28030 1 . GLN 111 111 28030 1 . GLY 112 112 28030 1 . LEU 113 113 28030 1 . LEU 114 114 28030 1 . THR 115 115 28030 1 . GLN 116 116 28030 1 . THR 117 117 28030 1 . THR 118 118 28030 1 . LYS 119 119 28030 1 . GLY 120 120 28030 1 . ASP 121 121 28030 1 . GLY 122 122 28030 1 . SER 123 123 28030 1 . THR 124 124 28030 1 . ARG 125 125 28030 1 . GLY 126 126 28030 1 . HIS 127 127 28030 1 . LYS 128 128 28030 1 . ALA 129 129 28030 1 . THR 130 130 28030 1 . VAL 131 131 28030 1 . TYR 132 132 28030 1 . THR 133 133 28030 1 . GLY 134 134 28030 1 . SER 135 135 28030 1 . ALA 136 136 28030 1 . PRO 137 137 28030 1 . PHE 138 138 28030 1 . THR 139 139 28030 1 . PRO 140 140 28030 1 . LYS 141 141 28030 1 . LEU 142 142 28030 1 . GLY 143 143 28030 1 . SER 144 144 28030 1 . VAL 145 145 28030 1 . GLN 146 146 28030 1 . PHE 147 147 28030 1 . SER 148 148 28030 1 . THR 149 149 28030 1 . ASP 150 150 28030 1 . THR 151 151 28030 1 . GLU 152 152 28030 1 . ASN 153 153 28030 1 . ASP 154 154 28030 1 . PHE 155 155 28030 1 . GLU 156 156 28030 1 . THR 157 157 28030 1 . HIS 158 158 28030 1 . GLN 159 159 28030 1 . ASN 160 160 28030 1 . THR 161 161 28030 1 . LYS 162 162 28030 1 . PHE 163 163 28030 1 . THR 164 164 28030 1 . PRO 165 165 28030 1 . VAL 166 166 28030 1 . GLY 167 167 28030 1 . VAL 168 168 28030 1 . ILE 169 169 28030 1 . GLN 170 170 28030 1 . ASP 171 171 28030 1 . GLY 172 172 28030 1 . SER 173 173 28030 1 . THR 174 174 28030 1 . THR 175 175 28030 1 . HIS 176 176 28030 1 . ARG 177 177 28030 1 . ASN 178 178 28030 1 . GLU 179 179 28030 1 . PRO 180 180 28030 1 . GLN 181 181 28030 1 . GLN 182 182 28030 1 . TRP 183 183 28030 1 . VAL 184 184 28030 1 . LEU 185 185 28030 1 . PRO 186 186 28030 1 . SER 187 187 28030 1 . TYR 188 188 28030 1 . SER 189 189 28030 1 . GLY 190 190 28030 1 . ARG 191 191 28030 1 . ASN 192 192 28030 1 . VAL 193 193 28030 1 . HIS 194 194 28030 1 . ASN 195 195 28030 1 . VAL 196 196 28030 1 . HIS 197 197 28030 1 . LEU 198 198 28030 1 . ALA 199 199 28030 1 . PRO 200 200 28030 1 . ALA 201 201 28030 1 . VAL 202 202 28030 1 . ALA 203 203 28030 1 . PRO 204 204 28030 1 . THR 205 205 28030 1 . PHE 206 206 28030 1 . PRO 207 207 28030 1 . GLY 208 208 28030 1 . GLU 209 209 28030 1 . GLN 210 210 28030 1 . LEU 211 211 28030 1 . LEU 212 212 28030 1 . PHE 213 213 28030 1 . PHE 214 214 28030 1 . ARG 215 215 28030 1 . SER 216 216 28030 1 . THR 217 217 28030 1 . MET 218 218 28030 1 . PRO 219 219 28030 1 . GLY 220 220 28030 1 . CYS 221 221 28030 1 . SER 222 222 28030 1 . GLY 223 223 28030 1 . TYR 224 224 28030 1 . PRO 225 225 28030 1 . ASN 226 226 28030 1 . MET 227 227 28030 1 . ASP 228 228 28030 1 . LEU 229 229 28030 1 . ASP 230 230 28030 1 . CYS 231 231 28030 1 . LEU 232 232 28030 1 . LEU 233 233 28030 1 . PRO 234 234 28030 1 . GLN 235 235 28030 1 . GLU 236 236 28030 1 . TRP 237 237 28030 1 . VAL 238 238 28030 1 . GLN 239 239 28030 1 . HIS 240 240 28030 1 . PHE 241 241 28030 1 . TYR 242 242 28030 1 . GLN 243 243 28030 1 . GLU 244 244 28030 1 . ALA 245 245 28030 1 . ALA 246 246 28030 1 . PRO 247 247 28030 1 . ALA 248 248 28030 1 . GLN 249 249 28030 1 . SER 250 250 28030 1 . ASP 251 251 28030 1 . VAL 252 252 28030 1 . ALA 253 253 28030 1 . LEU 254 254 28030 1 . LEU 255 255 28030 1 . ARG 256 256 28030 1 . PHE 257 257 28030 1 . VAL 258 258 28030 1 . ASN 259 259 28030 1 . PRO 260 260 28030 1 . ASP 261 261 28030 1 . THR 262 262 28030 1 . GLY 263 263 28030 1 . ARG 264 264 28030 1 . VAL 265 265 28030 1 . LEU 266 266 28030 1 . PHE 267 267 28030 1 . GLU 268 268 28030 1 . CYS 269 269 28030 1 . LYS 270 270 28030 1 . LEU 271 271 28030 1 . HIS 272 272 28030 1 . LYS 273 273 28030 1 . SER 274 274 28030 1 . GLY 275 275 28030 1 . TYR 276 276 28030 1 . VAL 277 277 28030 1 . THR 278 278 28030 1 . VAL 279 279 28030 1 . ALA 280 280 28030 1 . HIS 281 281 28030 1 . THR 282 282 28030 1 . GLY 283 283 28030 1 . GLN 284 284 28030 1 . HIS 285 285 28030 1 . ASP 286 286 28030 1 . LEU 287 287 28030 1 . VAL 288 288 28030 1 . ILE 289 289 28030 1 . PRO 290 290 28030 1 . PRO 291 291 28030 1 . ASN 292 292 28030 1 . GLY 293 293 28030 1 . TYR 294 294 28030 1 . PHE 295 295 28030 1 . ARG 296 296 28030 1 . PHE 297 297 28030 1 . ASP 298 298 28030 1 . SER 299 299 28030 1 . TRP 300 300 28030 1 . VAL 301 301 28030 1 . ASN 302 302 28030 1 . GLN 303 303 28030 1 . PHE 304 304 28030 1 . TYR 305 305 28030 1 . THR 306 306 28030 1 . LEU 307 307 28030 1 . ALA 308 308 28030 1 . PRO 309 309 28030 1 . MET 310 310 28030 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 28030 _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 $Norovirus_P-dimer . 546980 virus . Norovirus Norovirus . . Virus . Norovirus 'Norwalk Virus' 'GII.4 Saga4/2006' . . . . . . . . . . . . 28030 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 28030 _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 $Norovirus_P-dimer . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pMal-c2x . . . 28030 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28030 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'This sample was used for the 4D HMQC-NOESY-HMQC experiment and for residue type identification' _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 'Norovirus P-dimer' '[U-2H], Met, Ile, Leu (proS), Val (proS) and Ala 13C-methyl labeled' . . 1 $Norovirus_P-dimer . . 200 . . uM . . . . 28030 1 2 DSS-d6 'natural abundance' . . . . . . 100 . . uM . . . . 28030 1 3 'sodium phosphate' 'natural abundance' . . . . . . 75 . . mM . . . . 28030 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 28030 1 5 Imidazole 'natural abundance' . . . . . . 100 . . uM . . . . 28030 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 28030 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 28030 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'This sample was used for residue type identification' _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 'Norovirus P-dimer' '[U-2H], Ile 13C-methyl labeled' . . 1 $Norovirus_P-dimer . . 50 . . uM . . . . 28030 2 2 DSS-d6 'natural abundance' . . . . . . 100 . . uM . . . . 28030 2 3 Tris-d11 'natural abundance' . . . . . . 25 . . mM . . . . 28030 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 28030 2 5 Imidazole 'natural abundance' . . . . . . 100 . . uM . . . . 28030 2 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 28030 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 28030 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'This sample was used for residue type identification' _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 'Norovirus P-dimer' '[U-2H], Ile, Val 13C-methyl labeled' . . 1 $Norovirus_P-dimer . . 115 . . uM . . . . 28030 3 2 DSS-d6 'natural abundance' . . . . . . 100 . . uM . . . . 28030 3 3 'sodium phosphate' 'natural abundance' . . . . . . 75 . . mM . . . . 28030 3 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 28030 3 5 Imidazole 'natural abundance' . . . . . . 100 . . uM . . . . 28030 3 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 28030 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 28030 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'This sample was used for residue type identification' _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 'Norovirus P-dimer' '[U-2H], Ile, Leu (proS), Val (proS) 13C-methyl labeled' . . 1 $Norovirus_P-dimer . . 60 . . uM . . . . 28030 4 2 DSS-d6 'natural abundance' . . . . . . 100 . . uM . . . . 28030 4 3 'sodium phosphate' 'natural abundance' . . . . . . 75 . . mM . . . . 28030 4 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 28030 4 5 Imidazole 'natural abundance' . . . . . . 100 . . uM . . . . 28030 4 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 28030 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 28030 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'This sample was used for residue type identification' _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 'Norovirus P-dimer' '[U-2H], Met, Ile, Leu (proS), Val (proS) 13C-methyl labeled' . . 1 $Norovirus_P-dimer . . 75 . . uM . . . . 28030 5 2 DSS-d6 'natural abundance' . . . . . . 100 . . uM . . . . 28030 5 3 'sodium phosphate' 'natural abundance' . . . . . . 75 . . mM . . . . 28030 5 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 28030 5 5 Imidazole 'natural abundance' . . . . . . 100 . . uM . . . . 28030 5 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 28030 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 28030 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'This sample was used to resolve ambiguities in the assignment' _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 'I293L Norovirus P-dimer' '[U-2H], Ile, Leu (proS), Val (proS) 13C-methyl labeled' . . 1 $Norovirus_P-dimer . . 54 . . uM . . . . 28030 6 2 DSS-d6 'natural abundance' . . . . . . 100 . . uM . . . . 28030 6 3 'sodium phosphate' 'natural abundance' . . . . . . 75 . . mM . . . . 28030 6 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 28030 6 5 Imidazole 'natural abundance' . . . . . . 100 . . uM . . . . 28030 6 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 28030 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 28030 _Sample.ID 7 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'This sample was used to resolve ambiguities in the assignment' _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 'I317L Norovirus P-dimer' '[U-2H], Ile, Leu (proS), Val (proS) 13C-methyl labeled' . . 1 $Norovirus_P-dimer . . 37 . . uM . . . . 28030 7 2 DSS-d6 'natural abundance' . . . . . . 100 . . uM . . . . 28030 7 3 'sodium phosphate' 'natural abundance' . . . . . . 75 . . mM . . . . 28030 7 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 28030 7 5 Imidazole 'natural abundance' . . . . . . 100 . . uM . . . . 28030 7 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 28030 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 28030 _Sample.ID 8 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'This sample was used to resolve ambiguities in the assignment' _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 'V413A Norovirus P-dimer' '[U-2H], Ile, Leu (proS), Val (proS) 13C-methyl labeled' . . 1 $Norovirus_P-dimer . . 55 . . uM . . . . 28030 8 2 DSS-d6 'natural abundance' . . . . . . 100 . . uM . . . . 28030 8 3 'sodium phosphate' 'natural abundance' . . . . . . 75 . . mM . . . . 28030 8 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 28030 8 5 Imidazole 'natural abundance' . . . . . . 100 . . uM . . . . 28030 8 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 28030 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 28030 _Sample.ID 9 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'This sample was used to resolve ambiguities in the assignment' _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 'L507V Norovirus P-dimer' '[U-2H], Ile, Leu (proS), Val (proS) 13C-methyl labeled' . . 1 $Norovirus_P-dimer . . 41 . . uM . . . . 28030 9 2 DSS-d6 'natural abundance' . . . . . . 100 . . uM . . . . 28030 9 3 'sodium phosphate' 'natural abundance' . . . . . . 75 . . mM . . . . 28030 9 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 28030 9 5 Imidazole 'natural abundance' . . . . . . 100 . . uM . . . . 28030 9 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 28030 9 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 28030 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.40 . pH* 28030 1 pressure 1 . atm 28030 1 temperature 298 0.02 K 28030 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 28030 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.25 . pH* 28030 2 pressure 1 . atm 28030 2 temperature 298 0.02 K 28030 2 stop_ save_ ############################ # Computer software used # ############################ save_MAP-XSII _Software.Sf_category software _Software.Sf_framecode MAP-XSII _Software.Entry_ID 28030 _Software.ID 1 _Software.Type . _Software.Name MAP-XSII _Software.Version 2 _Software.DOI . _Software.Details ; Version 2. MAP-XSII performs an automated assignment; (modified to accept MILVAT). based on the experimental restrictions supplied (NOEs, PCSs, PREs, etc) and a strucutral model. We used the crystal structure with the PDB code 4X06 and NOEs from the 4D HMQC-NOESY-HMQC to assign the protein. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yingqi Xu and Stephen Matthews' ; Division of Molecular Biosciences, Imperial College London, South Kensington, London SW7 2AZ, UK ; s.j.matthews@imperial.ac.uk 28030 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 28030 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28030 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28030 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 28030 2 . processing 28030 2 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 28030 _Software.ID 3 _Software.Type . _Software.Name CCPNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 28030 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 28030 3 . 'peak picking' 28030 3 stop_ save_ save_CH3Shift _Software.Sf_category software _Software.Sf_framecode CH3Shift _Software.Entry_ID 28030 _Software.ID 4 _Software.Type . _Software.Name CH3Shift _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Sahakyan AB, Vranken WF, Cavalli A, Vendruscolo M.' 'Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK.' . 28030 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'Prediction of methyl chemical shifts of Ala, Ile, Leu (proS) and Val (proS)' 28030 4 stop_ save_ save_SHIFTX2 _Software.Sf_category software _Software.Sf_framecode SHIFTX2 _Software.Entry_ID 28030 _Software.ID 5 _Software.Type . _Software.Name SHIFTX2 _Software.Version 1.10 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Han B, Liu Y, Ginzinger SW, Wishart DS.' 'Department of Computing Science, University of Alberta, Edmonton, AB, Canada' . 28030 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'Prediction of chemical shifts of methionines' 28030 5 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 28030 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Bruker AV III 500 MHz NMR spectrometer equipped with a TCI cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 28030 _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 . 500 'Bruker AV III 500 MHz NMR spectrometer equipped with a TCI cryogenic probe' . . 28030 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 28030 _Experiment_list.ID 1 _Experiment_list.Details 'The assignment was determined using a combination of NOE, residue type identification and chemical shift prediction' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '4D HMQC-NOESY-HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28030 1 2 '2D 1H-13C HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28030 1 3 '2D 1H-13C HMQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28030 1 4 '2D 1H-13C HMQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28030 1 5 '2D 1H-13C HMQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28030 1 6 '2D 1H-13C HMQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28030 1 7 '2D 1H-13C HMQC' no . . . . . . . . . . 5 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28030 1 8 '2D 1H-13C HMQC' no . . . . . . . . . . 5 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28030 1 9 '2D 1H-13C HMQC' no . . . . . . . . . . 5 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28030 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 28030 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 28030 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28030 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 28030 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.02 _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 'As explained in Nature Communications 2019, 10, Article number: 1320. https://doi.org/10.1038/s41467-019-09251-5' _Assigned_chem_shift_list.Details 'TROSY offset: all 1H; all 13C.' _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' . . . 28030 1 2 '2D 1H-13C HMQC' . . . 28030 1 3 '2D 1H-13C HMQC' . . . 28030 1 4 '2D 1H-13C HMQC' . . . 28030 1 5 '2D 1H-13C HMQC' . . . 28030 1 6 '4D HMQC-NOESY-HMQC' . . . 28030 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $MAP-XSII . . 28030 1 2 $TOPSPIN . . 28030 1 3 $CCPNMR . . 28030 1 4 $CH3Shift . . 28030 1 5 $SHIFTX2 . . 28030 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 9 9 VAL HG21 H 1 0.418 0.005 . 1 . . . . . 229 VAL HG21 . 28030 1 2 . 1 . 1 9 9 VAL HG22 H 1 0.418 0.005 . 1 . . . . . 229 VAL HG22 . 28030 1 3 . 1 . 1 9 9 VAL HG23 H 1 0.418 0.005 . 1 . . . . . 229 VAL HG23 . 28030 1 4 . 1 . 1 9 9 VAL CG2 C 13 19.226 0.020 . 1 . . . . . 229 VAL CG2 . 28030 1 5 . 1 . 1 11 11 ILE HD11 H 1 0.686 0.005 . 1 . . . . . 231 ILE HD11 . 28030 1 6 . 1 . 1 11 11 ILE HD12 H 1 0.686 0.005 . 1 . . . . . 231 ILE HD12 . 28030 1 7 . 1 . 1 11 11 ILE HD13 H 1 0.686 0.005 . 1 . . . . . 231 ILE HD13 . 28030 1 8 . 1 . 1 11 11 ILE CD1 C 13 14.367 0.020 . 1 . . . . . 231 ILE CD1 . 28030 1 9 . 1 . 1 12 12 LEU HD21 H 1 0.983 0.005 . 1 . . . . . 232 LEU HD21 . 28030 1 10 . 1 . 1 12 12 LEU HD22 H 1 0.983 0.005 . 1 . . . . . 232 LEU HD22 . 28030 1 11 . 1 . 1 12 12 LEU HD23 H 1 0.983 0.005 . 1 . . . . . 232 LEU HD23 . 28030 1 12 . 1 . 1 12 12 LEU CD2 C 13 23.079 0.020 . 1 . . . . . 232 LEU CD2 . 28030 1 13 . 1 . 1 14 14 VAL HG21 H 1 1.316 0.005 . 1 . . . . . 234 VAL HG21 . 28030 1 14 . 1 . 1 14 14 VAL HG22 H 1 1.316 0.005 . 1 . . . . . 234 VAL HG22 . 28030 1 15 . 1 . 1 14 14 VAL HG23 H 1 1.316 0.005 . 1 . . . . . 234 VAL HG23 . 28030 1 16 . 1 . 1 14 14 VAL CG2 C 13 23.926 0.020 . 1 . . . . . 234 VAL CG2 . 28030 1 17 . 1 . 1 17 17 MET HE1 H 1 1.983 0.005 . 1 . . . . . 237 MET HE1 . 28030 1 18 . 1 . 1 17 17 MET HE2 H 1 1.983 0.005 . 1 . . . . . 237 MET HE2 . 28030 1 19 . 1 . 1 17 17 MET HE3 H 1 1.983 0.005 . 1 . . . . . 237 MET HE3 . 28030 1 20 . 1 . 1 17 17 MET CE C 13 15.447 0.020 . 1 . . . . . 237 MET CE . 28030 1 21 . 1 . 1 24 24 ILE HD11 H 1 0.800 0.005 . 1 . . . . . 244 ILE HD11 . 28030 1 22 . 1 . 1 24 24 ILE HD12 H 1 0.800 0.005 . 1 . . . . . 244 ILE HD12 . 28030 1 23 . 1 . 1 24 24 ILE HD13 H 1 0.800 0.005 . 1 . . . . . 244 ILE HD13 . 28030 1 24 . 1 . 1 24 24 ILE CD1 C 13 15.414 0.020 . 1 . . . . . 244 ILE CD1 . 28030 1 25 . 1 . 1 26 26 LEU HD21 H 1 0.840 0.005 . 1 . . . . . 246 LEU HD21 . 28030 1 26 . 1 . 1 26 26 LEU HD22 H 1 0.840 0.005 . 1 . . . . . 246 LEU HD22 . 28030 1 27 . 1 . 1 26 26 LEU HD23 H 1 0.840 0.005 . 1 . . . . . 246 LEU HD23 . 28030 1 28 . 1 . 1 26 26 LEU CD2 C 13 24.524 0.020 . 1 . . . . . 246 LEU CD2 . 28030 1 29 . 1 . 1 29 29 LEU HD21 H 1 0.653 0.005 . 1 . . . . . 249 LEU HD21 . 28030 1 30 . 1 . 1 29 29 LEU HD22 H 1 0.653 0.005 . 1 . . . . . 249 LEU HD22 . 28030 1 31 . 1 . 1 29 29 LEU HD23 H 1 0.653 0.005 . 1 . . . . . 249 LEU HD23 . 28030 1 32 . 1 . 1 29 29 LEU CD2 C 13 24.582 0.020 . 1 . . . . . 249 LEU CD2 . 28030 1 33 . 1 . 1 36 36 ALA HB1 H 1 1.272 0.005 . 1 . . . . . 256 ALA HB1 . 28030 1 34 . 1 . 1 36 36 ALA HB2 H 1 1.272 0.005 . 1 . . . . . 256 ALA HB2 . 28030 1 35 . 1 . 1 36 36 ALA HB3 H 1 1.272 0.005 . 1 . . . . . 256 ALA HB3 . 28030 1 36 . 1 . 1 36 36 ALA CB C 13 18.661 0.020 . 1 . . . . . 256 ALA CB . 28030 1 37 . 1 . 1 38 38 VAL HG21 H 1 0.961 0.005 . 1 . . . . . 258 VAL HG21 . 28030 1 38 . 1 . 1 38 38 VAL HG22 H 1 0.961 0.005 . 1 . . . . . 258 VAL HG22 . 28030 1 39 . 1 . 1 38 38 VAL HG23 H 1 0.961 0.005 . 1 . . . . . 258 VAL HG23 . 28030 1 40 . 1 . 1 38 38 VAL CG2 C 13 20.936 0.020 . 1 . . . . . 258 VAL CG2 . 28030 1 41 . 1 . 1 39 39 VAL HG21 H 1 0.268 0.005 . 1 . . . . . 259 VAL HG21 . 28030 1 42 . 1 . 1 39 39 VAL HG22 H 1 0.268 0.005 . 1 . . . . . 259 VAL HG22 . 28030 1 43 . 1 . 1 39 39 VAL HG23 H 1 0.268 0.005 . 1 . . . . . 259 VAL HG23 . 28030 1 44 . 1 . 1 39 39 VAL CG2 C 13 20.488 0.020 . 1 . . . . . 259 VAL CG2 . 28030 1 45 . 1 . 1 51 51 VAL HG21 H 1 0.741 0.005 . 1 . . . . . 271 VAL HG21 . 28030 1 46 . 1 . 1 51 51 VAL HG22 H 1 0.741 0.005 . 1 . . . . . 271 VAL HG22 . 28030 1 47 . 1 . 1 51 51 VAL HG23 H 1 0.741 0.005 . 1 . . . . . 271 VAL HG23 . 28030 1 48 . 1 . 1 51 51 VAL CG2 C 13 20.704 0.020 . 1 . . . . . 271 VAL CG2 . 28030 1 49 . 1 . 1 52 52 LEU HD21 H 1 0.686 0.005 . 1 . . . . . 272 LEU HD21 . 28030 1 50 . 1 . 1 52 52 LEU HD22 H 1 0.686 0.005 . 1 . . . . . 272 LEU HD22 . 28030 1 51 . 1 . 1 52 52 LEU HD23 H 1 0.686 0.005 . 1 . . . . . 272 LEU HD23 . 28030 1 52 . 1 . 1 52 52 LEU CD2 C 13 23.727 0.020 . 1 . . . . . 272 LEU CD2 . 28030 1 53 . 1 . 1 53 53 LEU HD21 H 1 0.939 0.005 . 1 . . . . . 273 LEU HD21 . 28030 1 54 . 1 . 1 53 53 LEU HD22 H 1 0.939 0.005 . 1 . . . . . 273 LEU HD22 . 28030 1 55 . 1 . 1 53 53 LEU HD23 H 1 0.939 0.005 . 1 . . . . . 273 LEU HD23 . 28030 1 56 . 1 . 1 53 53 LEU CD2 C 13 23.129 0.020 . 1 . . . . . 273 LEU CD2 . 28030 1 57 . 1 . 1 58 58 LEU HD21 H 1 0.334 0.005 . 1 . . . . . 278 LEU HD21 . 28030 1 58 . 1 . 1 58 58 LEU HD22 H 1 0.334 0.005 . 1 . . . . . 278 LEU HD22 . 28030 1 59 . 1 . 1 58 58 LEU HD23 H 1 0.334 0.005 . 1 . . . . . 278 LEU HD23 . 28030 1 60 . 1 . 1 58 58 LEU CD2 C 13 23.627 0.020 . 1 . . . . . 278 LEU CD2 . 28030 1 61 . 1 . 1 61 61 VAL HG21 H 1 0.400 0.005 . 1 . . . . . 281 VAL HG21 . 28030 1 62 . 1 . 1 61 61 VAL HG22 H 1 0.400 0.005 . 1 . . . . . 281 VAL HG22 . 28030 1 63 . 1 . 1 61 61 VAL HG23 H 1 0.400 0.005 . 1 . . . . . 281 VAL HG23 . 28030 1 64 . 1 . 1 61 61 VAL CG2 C 13 18.528 0.020 . 1 . . . . . 281 VAL CG2 . 28030 1 65 . 1 . 1 63 63 ILE HD11 H 1 0.671 0.005 . 1 . . . . . 283 ILE HD11 . 28030 1 66 . 1 . 1 63 63 ILE HD12 H 1 0.671 0.005 . 1 . . . . . 283 ILE HD12 . 28030 1 67 . 1 . 1 63 63 ILE HD13 H 1 0.671 0.005 . 1 . . . . . 283 ILE HD13 . 28030 1 68 . 1 . 1 63 63 ILE CD1 C 13 14.168 0.020 . 1 . . . . . 283 ILE CD1 . 28030 1 69 . 1 . 1 70 70 VAL HG21 H 1 0.536 0.005 . 1 . . . . . 290 VAL HG21 . 28030 1 70 . 1 . 1 70 70 VAL HG22 H 1 0.536 0.005 . 1 . . . . . 290 VAL HG22 . 28030 1 71 . 1 . 1 70 70 VAL HG23 H 1 0.536 0.005 . 1 . . . . . 290 VAL HG23 . 28030 1 72 . 1 . 1 70 70 VAL CG2 C 13 17.689 0.020 . 1 . . . . . 290 VAL CG2 . 28030 1 73 . 1 . 1 73 73 ILE HD11 H 1 0.602 0.005 . 1 . . . . . 293 ILE HD11 . 28030 1 74 . 1 . 1 73 73 ILE HD12 H 1 0.602 0.005 . 1 . . . . . 293 ILE HD12 . 28030 1 75 . 1 . 1 73 73 ILE HD13 H 1 0.602 0.005 . 1 . . . . . 293 ILE HD13 . 28030 1 76 . 1 . 1 73 73 ILE CD1 C 13 12.914 0.020 . 1 . . . . . 293 ILE CD1 . 28030 1 77 . 1 . 1 74 74 ALA HB1 H 1 1.327 0.005 . 1 . . . . . 294 ALA HB1 . 28030 1 78 . 1 . 1 74 74 ALA HB2 H 1 1.327 0.005 . 1 . . . . . 294 ALA HB2 . 28030 1 79 . 1 . 1 74 74 ALA HB3 H 1 1.327 0.005 . 1 . . . . . 294 ALA HB3 . 28030 1 80 . 1 . 1 74 74 ALA CB C 13 18.146 0.020 . 1 . . . . . 294 ALA CB . 28030 1 81 . 1 . 1 81 81 MET HE1 H 1 1.360 0.005 . 1 . . . . . 301 MET HE1 . 28030 1 82 . 1 . 1 81 81 MET HE2 H 1 1.360 0.005 . 1 . . . . . 301 MET HE2 . 28030 1 83 . 1 . 1 81 81 MET HE3 H 1 1.360 0.005 . 1 . . . . . 301 MET HE3 . 28030 1 84 . 1 . 1 81 81 MET CE C 13 18.271 0.020 . 1 . . . . . 301 MET CE . 28030 1 85 . 1 . 1 83 83 LEU HD21 H 1 0.844 0.005 . 1 . . . . . 303 LEU HD21 . 28030 1 86 . 1 . 1 83 83 LEU HD22 H 1 0.844 0.005 . 1 . . . . . 303 LEU HD22 . 28030 1 87 . 1 . 1 83 83 LEU HD23 H 1 0.844 0.005 . 1 . . . . . 303 LEU HD23 . 28030 1 88 . 1 . 1 83 83 LEU CD2 C 13 23.237 0.020 . 1 . . . . . 303 LEU CD2 . 28030 1 89 . 1 . 1 84 84 ALA HB1 H 1 1.437 0.005 . 1 . . . . . 304 ALA HB1 . 28030 1 90 . 1 . 1 84 84 ALA HB2 H 1 1.437 0.005 . 1 . . . . . 304 ALA HB2 . 28030 1 91 . 1 . 1 84 84 ALA HB3 H 1 1.437 0.005 . 1 . . . . . 304 ALA HB3 . 28030 1 92 . 1 . 1 84 84 ALA CB C 13 21.808 0.020 . 1 . . . . . 304 ALA CB . 28030 1 93 . 1 . 1 86 86 LEU HD21 H 1 0.697 0.005 . 1 . . . . . 306 LEU HD21 . 28030 1 94 . 1 . 1 86 86 LEU HD22 H 1 0.697 0.005 . 1 . . . . . 306 LEU HD22 . 28030 1 95 . 1 . 1 86 86 LEU HD23 H 1 0.697 0.005 . 1 . . . . . 306 LEU HD23 . 28030 1 96 . 1 . 1 86 86 LEU CD2 C 13 23.336 0.020 . 1 . . . . . 306 LEU CD2 . 28030 1 97 . 1 . 1 97 97 ILE HD11 H 1 0.866 0.005 . 1 . . . . . 317 ILE HD11 . 28030 1 98 . 1 . 1 97 97 ILE HD12 H 1 0.866 0.005 . 1 . . . . . 317 ILE HD12 . 28030 1 99 . 1 . 1 97 97 ILE HD13 H 1 0.866 0.005 . 1 . . . . . 317 ILE HD13 . 28030 1 100 . 1 . 1 97 97 ILE CD1 C 13 13.321 0.020 . 1 . . . . . 317 ILE CD1 . 28030 1 101 . 1 . 1 99 99 ALA HB1 H 1 0.675 0.005 . 1 . . . . . 319 ALA HB1 . 28030 1 102 . 1 . 1 99 99 ALA HB2 H 1 0.675 0.005 . 1 . . . . . 319 ALA HB2 . 28030 1 103 . 1 . 1 99 99 ALA HB3 H 1 0.675 0.005 . 1 . . . . . 319 ALA HB3 . 28030 1 104 . 1 . 1 99 99 ALA CB C 13 17.606 0.020 . 1 . . . . . 319 ALA CB . 28030 1 105 . 1 . 1 101 101 LEU HD21 H 1 0.807 0.005 . 1 . . . . . 321 LEU HD21 . 28030 1 106 . 1 . 1 101 101 LEU HD22 H 1 0.807 0.005 . 1 . . . . . 321 LEU HD22 . 28030 1 107 . 1 . 1 101 101 LEU HD23 H 1 0.807 0.005 . 1 . . . . . 321 LEU HD23 . 28030 1 108 . 1 . 1 101 101 LEU CD2 C 13 21.908 0.020 . 1 . . . . . 321 LEU CD2 . 28030 1 109 . 1 . 1 107 107 VAL HG21 H 1 0.679 0.005 . 1 . . . . . 327 VAL HG21 . 28030 1 110 . 1 . 1 107 107 VAL HG22 H 1 0.679 0.005 . 1 . . . . . 327 VAL HG22 . 28030 1 111 . 1 . 1 107 107 VAL HG23 H 1 0.679 0.005 . 1 . . . . . 327 VAL HG23 . 28030 1 112 . 1 . 1 107 107 VAL CG2 C 13 22.473 0.020 . 1 . . . . . 327 VAL CG2 . 28030 1 113 . 1 . 1 110 110 ILE HD11 H 1 0.778 0.005 . 1 . . . . . 330 ILE HD11 . 28030 1 114 . 1 . 1 110 110 ILE HD12 H 1 0.778 0.005 . 1 . . . . . 330 ILE HD12 . 28030 1 115 . 1 . 1 110 110 ILE HD13 H 1 0.778 0.005 . 1 . . . . . 330 ILE HD13 . 28030 1 116 . 1 . 1 110 110 ILE CD1 C 13 14.899 0.020 . 1 . . . . . 330 ILE CD1 . 28030 1 117 . 1 . 1 113 113 LEU HD21 H 1 0.657 0.005 . 1 . . . . . 333 LEU HD21 . 28030 1 118 . 1 . 1 113 113 LEU HD22 H 1 0.657 0.005 . 1 . . . . . 333 LEU HD22 . 28030 1 119 . 1 . 1 113 113 LEU HD23 H 1 0.657 0.005 . 1 . . . . . 333 LEU HD23 . 28030 1 120 . 1 . 1 113 113 LEU CD2 C 13 24.267 0.020 . 1 . . . . . 333 LEU CD2 . 28030 1 121 . 1 . 1 114 114 LEU HD21 H 1 -0.314 0.005 . 1 . . . . . 334 LEU HD21 . 28030 1 122 . 1 . 1 114 114 LEU HD22 H 1 -0.314 0.005 . 1 . . . . . 334 LEU HD22 . 28030 1 123 . 1 . 1 114 114 LEU HD23 H 1 -0.314 0.005 . 1 . . . . . 334 LEU HD23 . 28030 1 124 . 1 . 1 114 114 LEU CD2 C 13 23.652 0.020 . 1 . . . . . 334 LEU CD2 . 28030 1 125 . 1 . 1 129 129 ALA HB1 H 1 1.382 0.005 . 1 . . . . . 349 ALA HB1 . 28030 1 126 . 1 . 1 129 129 ALA HB2 H 1 1.382 0.005 . 1 . . . . . 349 ALA HB2 . 28030 1 127 . 1 . 1 129 129 ALA HB3 H 1 1.382 0.005 . 1 . . . . . 349 ALA HB3 . 28030 1 128 . 1 . 1 129 129 ALA CB C 13 25.421 0.020 . 1 . . . . . 349 ALA CB . 28030 1 129 . 1 . 1 131 131 VAL HG21 H 1 0.408 0.005 . 1 . . . . . 351 VAL HG21 . 28030 1 130 . 1 . 1 131 131 VAL HG22 H 1 0.408 0.005 . 1 . . . . . 351 VAL HG22 . 28030 1 131 . 1 . 1 131 131 VAL HG23 H 1 0.408 0.005 . 1 . . . . . 351 VAL HG23 . 28030 1 132 . 1 . 1 131 131 VAL CG2 C 13 21.260 0.020 . 1 . . . . . 351 VAL CG2 . 28030 1 133 . 1 . 1 136 136 ALA HB1 H 1 1.485 0.005 . 1 . . . . . 356 ALA HB1 . 28030 1 134 . 1 . 1 136 136 ALA HB2 H 1 1.485 0.005 . 1 . . . . . 356 ALA HB2 . 28030 1 135 . 1 . 1 136 136 ALA HB3 H 1 1.485 0.005 . 1 . . . . . 356 ALA HB3 . 28030 1 136 . 1 . 1 136 136 ALA CB C 13 16.003 0.020 . 1 . . . . . 356 ALA CB . 28030 1 137 . 1 . 1 142 142 LEU HD21 H 1 0.950 0.005 . 1 . . . . . 362 LEU HD21 . 28030 1 138 . 1 . 1 142 142 LEU HD22 H 1 0.950 0.005 . 1 . . . . . 362 LEU HD22 . 28030 1 139 . 1 . 1 142 142 LEU HD23 H 1 0.950 0.005 . 1 . . . . . 362 LEU HD23 . 28030 1 140 . 1 . 1 142 142 LEU CD2 C 13 22.066 0.020 . 1 . . . . . 362 LEU CD2 . 28030 1 141 . 1 . 1 145 145 VAL HG21 H 1 -0.117 0.005 . 1 . . . . . 365 VAL HG21 . 28030 1 142 . 1 . 1 145 145 VAL HG22 H 1 -0.117 0.005 . 1 . . . . . 365 VAL HG22 . 28030 1 143 . 1 . 1 145 145 VAL HG23 H 1 -0.117 0.005 . 1 . . . . . 365 VAL HG23 . 28030 1 144 . 1 . 1 145 145 VAL CG2 C 13 19.325 0.020 . 1 . . . . . 365 VAL CG2 . 28030 1 145 . 1 . 1 166 166 VAL HG21 H 1 0.598 0.005 . 1 . . . . . 386 VAL HG21 . 28030 1 146 . 1 . 1 166 166 VAL HG22 H 1 0.598 0.005 . 1 . . . . . 386 VAL HG22 . 28030 1 147 . 1 . 1 166 166 VAL HG23 H 1 0.598 0.005 . 1 . . . . . 386 VAL HG23 . 28030 1 148 . 1 . 1 166 166 VAL CG2 C 13 19.741 0.020 . 1 . . . . . 386 VAL CG2 . 28030 1 149 . 1 . 1 168 168 VAL HG21 H 1 0.534 0.005 . 1 . . . . . 388 VAL HG21 . 28030 1 150 . 1 . 1 168 168 VAL HG22 H 1 0.534 0.005 . 1 . . . . . 388 VAL HG22 . 28030 1 151 . 1 . 1 168 168 VAL HG23 H 1 0.534 0.005 . 1 . . . . . 388 VAL HG23 . 28030 1 152 . 1 . 1 168 168 VAL CG2 C 13 16.733 0.020 . 1 . . . . . 388 VAL CG2 . 28030 1 153 . 1 . 1 169 169 ILE HD11 H 1 0.653 0.005 . 1 . . . . . 389 ILE HD11 . 28030 1 154 . 1 . 1 169 169 ILE HD12 H 1 0.653 0.005 . 1 . . . . . 389 ILE HD12 . 28030 1 155 . 1 . 1 169 169 ILE HD13 H 1 0.653 0.005 . 1 . . . . . 389 ILE HD13 . 28030 1 156 . 1 . 1 169 169 ILE CD1 C 13 14.127 0.020 . 1 . . . . . 389 ILE CD1 . 28030 1 157 . 1 . 1 184 184 VAL HG21 H 1 0.968 0.005 . 1 . . . . . 404 VAL HG21 . 28030 1 158 . 1 . 1 184 184 VAL HG22 H 1 0.968 0.005 . 1 . . . . . 404 VAL HG22 . 28030 1 159 . 1 . 1 184 184 VAL HG23 H 1 0.968 0.005 . 1 . . . . . 404 VAL HG23 . 28030 1 160 . 1 . 1 184 184 VAL CG2 C 13 21.725 0.020 . 1 . . . . . 404 VAL CG2 . 28030 1 161 . 1 . 1 185 185 LEU HD21 H 1 1.393 0.005 . 1 . . . . . 405 LEU HD21 . 28030 1 162 . 1 . 1 185 185 LEU HD22 H 1 1.393 0.005 . 1 . . . . . 405 LEU HD22 . 28030 1 163 . 1 . 1 185 185 LEU HD23 H 1 1.393 0.005 . 1 . . . . . 405 LEU HD23 . 28030 1 164 . 1 . 1 185 185 LEU CD2 C 13 23.893 0.020 . 1 . . . . . 405 LEU CD2 . 28030 1 165 . 1 . 1 193 193 VAL HG21 H 1 0.741 0.005 . 1 . . . . . 413 VAL HG21 . 28030 1 166 . 1 . 1 193 193 VAL HG22 H 1 0.741 0.005 . 1 . . . . . 413 VAL HG22 . 28030 1 167 . 1 . 1 193 193 VAL HG23 H 1 0.741 0.005 . 1 . . . . . 413 VAL HG23 . 28030 1 168 . 1 . 1 193 193 VAL CG2 C 13 20.659 0.020 . 1 . . . . . 413 VAL CG2 . 28030 1 169 . 1 . 1 196 196 VAL HG21 H 1 0.811 0.005 . 1 . . . . . 416 VAL HG21 . 28030 1 170 . 1 . 1 196 196 VAL HG22 H 1 0.811 0.005 . 1 . . . . . 416 VAL HG22 . 28030 1 171 . 1 . 1 196 196 VAL HG23 H 1 0.811 0.005 . 1 . . . . . 416 VAL HG23 . 28030 1 172 . 1 . 1 196 196 VAL CG2 C 13 18.428 0.020 . 1 . . . . . 416 VAL CG2 . 28030 1 173 . 1 . 1 198 198 LEU HD21 H 1 1.027 0.005 . 1 . . . . . 418 LEU HD21 . 28030 1 174 . 1 . 1 198 198 LEU HD22 H 1 1.027 0.005 . 1 . . . . . 418 LEU HD22 . 28030 1 175 . 1 . 1 198 198 LEU HD23 H 1 1.027 0.005 . 1 . . . . . 418 LEU HD23 . 28030 1 176 . 1 . 1 198 198 LEU CD2 C 13 22.166 0.020 . 1 . . . . . 418 LEU CD2 . 28030 1 177 . 1 . 1 199 199 ALA HB1 H 1 1.386 0.005 . 1 . . . . . 419 ALA HB1 . 28030 1 178 . 1 . 1 199 199 ALA HB2 H 1 1.386 0.005 . 1 . . . . . 419 ALA HB2 . 28030 1 179 . 1 . 1 199 199 ALA HB3 H 1 1.386 0.005 . 1 . . . . . 419 ALA HB3 . 28030 1 180 . 1 . 1 199 199 ALA CB C 13 16.078 0.020 . 1 . . . . . 419 ALA CB . 28030 1 181 . 1 . 1 201 201 ALA HB1 H 1 1.188 0.005 . 1 . . . . . 421 ALA HB1 . 28030 1 182 . 1 . 1 201 201 ALA HB2 H 1 1.188 0.005 . 1 . . . . . 421 ALA HB2 . 28030 1 183 . 1 . 1 201 201 ALA HB3 H 1 1.188 0.005 . 1 . . . . . 421 ALA HB3 . 28030 1 184 . 1 . 1 201 201 ALA CB C 13 19.035 0.020 . 1 . . . . . 421 ALA CB . 28030 1 185 . 1 . 1 202 202 VAL HG21 H 1 0.510 0.005 . 1 . . . . . 422 VAL HG21 . 28030 1 186 . 1 . 1 202 202 VAL HG22 H 1 0.510 0.005 . 1 . . . . . 422 VAL HG22 . 28030 1 187 . 1 . 1 202 202 VAL HG23 H 1 0.510 0.005 . 1 . . . . . 422 VAL HG23 . 28030 1 188 . 1 . 1 202 202 VAL CG2 C 13 19.574 0.020 . 1 . . . . . 422 VAL CG2 . 28030 1 189 . 1 . 1 203 203 ALA HB1 H 1 1.195 0.005 . 1 . . . . . 423 ALA HB1 . 28030 1 190 . 1 . 1 203 203 ALA HB2 H 1 1.195 0.005 . 1 . . . . . 423 ALA HB2 . 28030 1 191 . 1 . 1 203 203 ALA HB3 H 1 1.195 0.005 . 1 . . . . . 423 ALA HB3 . 28030 1 192 . 1 . 1 203 203 ALA CB C 13 20.214 0.020 . 1 . . . . . 423 ALA CB . 28030 1 193 . 1 . 1 211 211 LEU HD21 H 1 0.657 0.005 . 1 . . . . . 431 LEU HD21 . 28030 1 194 . 1 . 1 211 211 LEU HD22 H 1 0.657 0.005 . 1 . . . . . 431 LEU HD22 . 28030 1 195 . 1 . 1 211 211 LEU HD23 H 1 0.657 0.005 . 1 . . . . . 431 LEU HD23 . 28030 1 196 . 1 . 1 211 211 LEU CD2 C 13 24.001 0.020 . 1 . . . . . 431 LEU CD2 . 28030 1 197 . 1 . 1 212 212 LEU HD21 H 1 0.697 0.005 . 1 . . . . . 432 LEU HD21 . 28030 1 198 . 1 . 1 212 212 LEU HD22 H 1 0.697 0.005 . 1 . . . . . 432 LEU HD22 . 28030 1 199 . 1 . 1 212 212 LEU HD23 H 1 0.697 0.005 . 1 . . . . . 432 LEU HD23 . 28030 1 200 . 1 . 1 212 212 LEU CD2 C 13 25.703 0.020 . 1 . . . . . 432 LEU CD2 . 28030 1 201 . 1 . 1 218 218 MET HE1 H 1 1.144 0.005 . 1 . . . . . 438 MET HE1 . 28030 1 202 . 1 . 1 218 218 MET HE2 H 1 1.144 0.005 . 1 . . . . . 438 MET HE2 . 28030 1 203 . 1 . 1 218 218 MET HE3 H 1 1.144 0.005 . 1 . . . . . 438 MET HE3 . 28030 1 204 . 1 . 1 218 218 MET CE C 13 16.327 0.020 . 1 . . . . . 438 MET CE . 28030 1 205 . 1 . 1 227 227 MET HE1 H 1 1.892 0.005 . 1 . . . . . 447 MET HE1 . 28030 1 206 . 1 . 1 227 227 MET HE2 H 1 1.892 0.005 . 1 . . . . . 447 MET HE2 . 28030 1 207 . 1 . 1 227 227 MET HE3 H 1 1.892 0.005 . 1 . . . . . 447 MET HE3 . 28030 1 208 . 1 . 1 227 227 MET CE C 13 16.278 0.020 . 1 . . . . . 447 MET CE . 28030 1 209 . 1 . 1 229 229 LEU HD21 H 1 0.558 0.005 . 1 . . . . . 449 LEU HD21 . 28030 1 210 . 1 . 1 229 229 LEU HD22 H 1 0.558 0.005 . 1 . . . . . 449 LEU HD22 . 28030 1 211 . 1 . 1 229 229 LEU HD23 H 1 0.558 0.005 . 1 . . . . . 449 LEU HD23 . 28030 1 212 . 1 . 1 229 229 LEU CD2 C 13 28.452 0.020 . 1 . . . . . 449 LEU CD2 . 28030 1 213 . 1 . 1 232 232 LEU HD21 H 1 1.122 0.005 . 1 . . . . . 452 LEU HD21 . 28030 1 214 . 1 . 1 232 232 LEU HD22 H 1 1.122 0.005 . 1 . . . . . 452 LEU HD22 . 28030 1 215 . 1 . 1 232 232 LEU HD23 H 1 1.122 0.005 . 1 . . . . . 452 LEU HD23 . 28030 1 216 . 1 . 1 232 232 LEU CD2 C 13 21.210 0.020 . 1 . . . . . 452 LEU CD2 . 28030 1 217 . 1 . 1 233 233 LEU HD21 H 1 1.221 0.005 . 1 . . . . . 453 LEU HD21 . 28030 1 218 . 1 . 1 233 233 LEU HD22 H 1 1.221 0.005 . 1 . . . . . 453 LEU HD22 . 28030 1 219 . 1 . 1 233 233 LEU HD23 H 1 1.221 0.005 . 1 . . . . . 453 LEU HD23 . 28030 1 220 . 1 . 1 233 233 LEU CD2 C 13 24.125 0.020 . 1 . . . . . 453 LEU CD2 . 28030 1 221 . 1 . 1 238 238 VAL HG21 H 1 0.855 0.005 . 1 . . . . . 458 VAL HG21 . 28030 1 222 . 1 . 1 238 238 VAL HG22 H 1 0.855 0.005 . 1 . . . . . 458 VAL HG22 . 28030 1 223 . 1 . 1 238 238 VAL HG23 H 1 0.855 0.005 . 1 . . . . . 458 VAL HG23 . 28030 1 224 . 1 . 1 238 238 VAL CG2 C 13 21.501 0.020 . 1 . . . . . 458 VAL CG2 . 28030 1 225 . 1 . 1 245 245 ALA HB1 H 1 1.107 0.005 . 1 . . . . . 465 ALA HB1 . 28030 1 226 . 1 . 1 245 245 ALA HB2 H 1 1.107 0.005 . 1 . . . . . 465 ALA HB2 . 28030 1 227 . 1 . 1 245 245 ALA HB3 H 1 1.107 0.005 . 1 . . . . . 465 ALA HB3 . 28030 1 228 . 1 . 1 245 245 ALA CB C 13 17.149 0.020 . 1 . . . . . 465 ALA CB . 28030 1 229 . 1 . 1 246 246 ALA HB1 H 1 1.386 0.005 . 1 . . . . . 466 ALA HB1 . 28030 1 230 . 1 . 1 246 246 ALA HB2 H 1 1.386 0.005 . 1 . . . . . 466 ALA HB2 . 28030 1 231 . 1 . 1 246 246 ALA HB3 H 1 1.386 0.005 . 1 . . . . . 466 ALA HB3 . 28030 1 232 . 1 . 1 246 246 ALA CB C 13 18.528 0.020 . 1 . . . . . 466 ALA CB . 28030 1 233 . 1 . 1 248 248 ALA HB1 H 1 0.917 0.005 . 1 . . . . . 468 ALA HB1 . 28030 1 234 . 1 . 1 248 248 ALA HB2 H 1 0.917 0.005 . 1 . . . . . 468 ALA HB2 . 28030 1 235 . 1 . 1 248 248 ALA HB3 H 1 0.917 0.005 . 1 . . . . . 468 ALA HB3 . 28030 1 236 . 1 . 1 248 248 ALA CB C 13 17.955 0.020 . 1 . . . . . 468 ALA CB . 28030 1 237 . 1 . 1 252 252 VAL HG21 H 1 0.561 0.005 . 1 . . . . . 472 VAL HG21 . 28030 1 238 . 1 . 1 252 252 VAL HG22 H 1 0.561 0.005 . 1 . . . . . 472 VAL HG22 . 28030 1 239 . 1 . 1 252 252 VAL HG23 H 1 0.561 0.005 . 1 . . . . . 472 VAL HG23 . 28030 1 240 . 1 . 1 252 252 VAL CG2 C 13 21.335 0.020 . 1 . . . . . 472 VAL CG2 . 28030 1 241 . 1 . 1 253 253 ALA HB1 H 1 0.594 0.005 . 1 . . . . . 473 ALA HB1 . 28030 1 242 . 1 . 1 253 253 ALA HB2 H 1 0.594 0.005 . 1 . . . . . 473 ALA HB2 . 28030 1 243 . 1 . 1 253 253 ALA HB3 H 1 0.594 0.005 . 1 . . . . . 473 ALA HB3 . 28030 1 244 . 1 . 1 253 253 ALA CB C 13 19.084 0.020 . 1 . . . . . 473 ALA CB . 28030 1 245 . 1 . 1 254 254 LEU HD21 H 1 0.418 0.005 . 1 . . . . . 474 LEU HD21 . 28030 1 246 . 1 . 1 254 254 LEU HD22 H 1 0.418 0.005 . 1 . . . . . 474 LEU HD22 . 28030 1 247 . 1 . 1 254 254 LEU HD23 H 1 0.418 0.005 . 1 . . . . . 474 LEU HD23 . 28030 1 248 . 1 . 1 254 254 LEU CD2 C 13 25.014 0.020 . 1 . . . . . 474 LEU CD2 . 28030 1 249 . 1 . 1 255 255 LEU HD21 H 1 0.844 0.005 . 1 . . . . . 475 LEU HD21 . 28030 1 250 . 1 . 1 255 255 LEU HD22 H 1 0.844 0.005 . 1 . . . . . 475 LEU HD22 . 28030 1 251 . 1 . 1 255 255 LEU HD23 H 1 0.844 0.005 . 1 . . . . . 475 LEU HD23 . 28030 1 252 . 1 . 1 255 255 LEU CD2 C 13 23.611 0.020 . 1 . . . . . 475 LEU CD2 . 28030 1 253 . 1 . 1 258 258 VAL HG21 H 1 0.221 0.005 . 1 . . . . . 478 VAL HG21 . 28030 1 254 . 1 . 1 258 258 VAL HG22 H 1 0.221 0.005 . 1 . . . . . 478 VAL HG22 . 28030 1 255 . 1 . 1 258 258 VAL HG23 H 1 0.221 0.005 . 1 . . . . . 478 VAL HG23 . 28030 1 256 . 1 . 1 258 258 VAL CG2 C 13 19.574 0.020 . 1 . . . . . 478 VAL CG2 . 28030 1 257 . 1 . 1 265 265 VAL HG21 H 1 0.862 0.005 . 1 . . . . . 485 VAL HG21 . 28030 1 258 . 1 . 1 265 265 VAL HG22 H 1 0.862 0.005 . 1 . . . . . 485 VAL HG22 . 28030 1 259 . 1 . 1 265 265 VAL HG23 H 1 0.862 0.005 . 1 . . . . . 485 VAL HG23 . 28030 1 260 . 1 . 1 265 265 VAL CG2 C 13 21.393 0.020 . 1 . . . . . 485 VAL CG2 . 28030 1 261 . 1 . 1 266 266 LEU HD21 H 1 1.030 0.005 . 1 . . . . . 486 LEU HD21 . 28030 1 262 . 1 . 1 266 266 LEU HD22 H 1 1.030 0.005 . 1 . . . . . 486 LEU HD22 . 28030 1 263 . 1 . 1 266 266 LEU HD23 H 1 1.030 0.005 . 1 . . . . . 486 LEU HD23 . 28030 1 264 . 1 . 1 266 266 LEU CD2 C 13 24.308 0.020 . 1 . . . . . 486 LEU CD2 . 28030 1 265 . 1 . 1 271 271 LEU HD21 H 1 1.034 0.005 . 1 . . . . . 491 LEU HD21 . 28030 1 266 . 1 . 1 271 271 LEU HD22 H 1 1.034 0.005 . 1 . . . . . 491 LEU HD22 . 28030 1 267 . 1 . 1 271 271 LEU HD23 H 1 1.034 0.005 . 1 . . . . . 491 LEU HD23 . 28030 1 268 . 1 . 1 271 271 LEU CD2 C 13 27.995 0.020 . 1 . . . . . 491 LEU CD2 . 28030 1 269 . 1 . 1 277 277 VAL HG21 H 1 1.280 0.005 . 1 . . . . . 497 VAL HG21 . 28030 1 270 . 1 . 1 277 277 VAL HG22 H 1 1.280 0.005 . 1 . . . . . 497 VAL HG22 . 28030 1 271 . 1 . 1 277 277 VAL HG23 H 1 1.280 0.005 . 1 . . . . . 497 VAL HG23 . 28030 1 272 . 1 . 1 277 277 VAL CG2 C 13 22.415 0.020 . 1 . . . . . 497 VAL CG2 . 28030 1 273 . 1 . 1 279 279 VAL HG21 H 1 0.701 0.005 . 1 . . . . . 499 VAL HG21 . 28030 1 274 . 1 . 1 279 279 VAL HG22 H 1 0.701 0.005 . 1 . . . . . 499 VAL HG22 . 28030 1 275 . 1 . 1 279 279 VAL HG23 H 1 0.701 0.005 . 1 . . . . . 499 VAL HG23 . 28030 1 276 . 1 . 1 279 279 VAL CG2 C 13 18.619 0.020 . 1 . . . . . 499 VAL CG2 . 28030 1 277 . 1 . 1 280 280 ALA HB1 H 1 1.320 0.005 . 1 . . . . . 500 ALA HB1 . 28030 1 278 . 1 . 1 280 280 ALA HB2 H 1 1.320 0.005 . 1 . . . . . 500 ALA HB2 . 28030 1 279 . 1 . 1 280 280 ALA HB3 H 1 1.320 0.005 . 1 . . . . . 500 ALA HB3 . 28030 1 280 . 1 . 1 280 280 ALA CB C 13 18.046 0.020 . 1 . . . . . 500 ALA CB . 28030 1 281 . 1 . 1 287 287 LEU HD21 H 1 0.070 0.005 . 1 . . . . . 507 LEU HD21 . 28030 1 282 . 1 . 1 287 287 LEU HD22 H 1 0.070 0.005 . 1 . . . . . 507 LEU HD22 . 28030 1 283 . 1 . 1 287 287 LEU HD23 H 1 0.070 0.005 . 1 . . . . . 507 LEU HD23 . 28030 1 284 . 1 . 1 287 287 LEU CD2 C 13 26.094 0.020 . 1 . . . . . 507 LEU CD2 . 28030 1 285 . 1 . 1 288 288 VAL HG21 H 1 0.943 0.005 . 1 . . . . . 508 VAL HG21 . 28030 1 286 . 1 . 1 288 288 VAL HG22 H 1 0.943 0.005 . 1 . . . . . 508 VAL HG22 . 28030 1 287 . 1 . 1 288 288 VAL HG23 H 1 0.943 0.005 . 1 . . . . . 508 VAL HG23 . 28030 1 288 . 1 . 1 288 288 VAL CG2 C 13 20.596 0.020 . 1 . . . . . 508 VAL CG2 . 28030 1 289 . 1 . 1 289 289 ILE HD11 H 1 0.840 0.005 . 1 . . . . . 509 ILE HD11 . 28030 1 290 . 1 . 1 289 289 ILE HD12 H 1 0.840 0.005 . 1 . . . . . 509 ILE HD12 . 28030 1 291 . 1 . 1 289 289 ILE HD13 H 1 0.840 0.005 . 1 . . . . . 509 ILE HD13 . 28030 1 292 . 1 . 1 289 289 ILE CD1 C 13 13.321 0.020 . 1 . . . . . 509 ILE CD1 . 28030 1 293 . 1 . 1 301 301 VAL HG21 H 1 0.345 0.005 . 1 . . . . . 521 VAL HG21 . 28030 1 294 . 1 . 1 301 301 VAL HG22 H 1 0.345 0.005 . 1 . . . . . 521 VAL HG22 . 28030 1 295 . 1 . 1 301 301 VAL HG23 H 1 0.345 0.005 . 1 . . . . . 521 VAL HG23 . 28030 1 296 . 1 . 1 301 301 VAL CG2 C 13 17.374 0.020 . 1 . . . . . 521 VAL CG2 . 28030 1 297 . 1 . 1 307 307 LEU HD21 H 1 0.924 0.005 . 1 . . . . . 527 LEU HD21 . 28030 1 298 . 1 . 1 307 307 LEU HD22 H 1 0.924 0.005 . 1 . . . . . 527 LEU HD22 . 28030 1 299 . 1 . 1 307 307 LEU HD23 H 1 0.924 0.005 . 1 . . . . . 527 LEU HD23 . 28030 1 300 . 1 . 1 307 307 LEU CD2 C 13 23.270 0.020 . 1 . . . . . 527 LEU CD2 . 28030 1 301 . 1 . 1 308 308 ALA HB1 H 1 1.353 0.005 . 1 . . . . . 528 ALA HB1 . 28030 1 302 . 1 . 1 308 308 ALA HB2 H 1 1.353 0.005 . 1 . . . . . 528 ALA HB2 . 28030 1 303 . 1 . 1 308 308 ALA HB3 H 1 1.353 0.005 . 1 . . . . . 528 ALA HB3 . 28030 1 304 . 1 . 1 308 308 ALA CB C 13 16.792 0.020 . 1 . . . . . 528 ALA CB . 28030 1 305 . 1 . 1 310 310 MET HE1 H 1 1.239 0.005 . 1 . . . . . 530 MET HE1 . 28030 1 306 . 1 . 1 310 310 MET HE2 H 1 1.239 0.005 . 1 . . . . . 530 MET HE2 . 28030 1 307 . 1 . 1 310 310 MET HE3 H 1 1.239 0.005 . 1 . . . . . 530 MET HE3 . 28030 1 308 . 1 . 1 310 310 MET CE C 13 16.801 0.020 . 1 . . . . . 530 MET CE . 28030 1 stop_ save_