data_50919 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50919 _Entry.Title ; Assignment of MIL(ProS)V(ProS)A methyl group-labelled MNV P-domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-04 _Entry.Accession_date 2021-05-04 _Entry.Last_release_date 2021-05-04 _Entry.Original_release_date 2021-05-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Thorben Maass . . . 0000-0003-4764-2740 50919 2 Thomas Peters . . . . 50919 3 'Leon Torben' Westermann . . . . 50919 4 Alvaro 'Mallagaray de Benito' . . . . 50919 5 Robert Creutznacher . . . . 50919 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50919 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 138 50919 '1H chemical shifts' 414 50919 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 . . 2022-06-01 2021-05-04 update BMRB 'update entry citation' 50919 1 . . 2022-03-04 2021-05-04 original author 'original release' 50919 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50919 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35050443 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Assignment of Ala, Ile, Leu proS, Met, and Val proS methyl groups of the protruding domain of murine norovirus capsid protein VP1 using methyl-methyl NOEs, site directed mutagenesis, and pseudocontact shifts ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 16 _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 97 _Citation.Page_last 107 _Citation.Year 2022 _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 Thorben Maass T. . . . 50919 1 2 'Leon Torben' Westermann L. T. . . 50919 1 3 Robert Creutznacher R. . . . 50919 1 4 Alvaro Mallagaray A. . . . 50919 1 5 Jasmin Dulfer J. . . . 50919 1 6 Charlotte Uetrecht C. . . . 50919 1 7 Thomas Peters T. . . . 50919 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50919 _Assembly.ID 1 _Assembly.Name Dimer _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 2 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'P-domain Chain A' 1 $entity_1 . . yes native yes no . . . 50919 1 2 'P-domain Chain B' 1 $entity_1 . . yes native yes no . . . 50919 1 3 'GCDCA 1' 2 $entity_CHO . . yes native no yes . . . 50919 1 4 'GCDCA 2' 2 $entity_CHO . . yes native no yes . . . 50919 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50919 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPRMVDLPVIQPRLCTHARW PAPVYGLLVDPSLPSNPQWQ NGRVHVDGTLLGTTPISGSW VSCFAAEAAYEFQSGTGEVA TFTLIEQDGSAYVPGDRAAP LGYPDFSGQLEIEVQTETTK TGDKLKVTTFEMILGPTTNA DQAPYQGRVFASVTAAASLD LVDGRVRAVPRSIYGFQDTI PEYNDGLLVPLAPPIGPFLP GEVLLRFRTYMRQIDTADAA AEAIDCALPQEFVSWFASNA FTVQSEALLLRYRNTLTGQL LFECKLYNEGYIALSYSGSG PLTFPTDGIFEVVSWVPRLY QLASV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 305 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The 'author sequence code' is in line with the sequence code of aa 228-530 of the Genbank entry with the ID DQ285629. Additionally, a 'GP' is N-terminal attached as it is required for our purification protocol. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 226 GLY . 50919 1 2 227 PRO . 50919 1 3 228 ARG . 50919 1 4 229 MET . 50919 1 5 230 VAL . 50919 1 6 231 ASP . 50919 1 7 232 LEU . 50919 1 8 233 PRO . 50919 1 9 234 VAL . 50919 1 10 235 ILE . 50919 1 11 236 GLN . 50919 1 12 237 PRO . 50919 1 13 238 ARG . 50919 1 14 239 LEU . 50919 1 15 240 CYS . 50919 1 16 241 THR . 50919 1 17 242 HIS . 50919 1 18 243 ALA . 50919 1 19 244 ARG . 50919 1 20 245 TRP . 50919 1 21 246 PRO . 50919 1 22 247 ALA . 50919 1 23 248 PRO . 50919 1 24 249 VAL . 50919 1 25 250 TYR . 50919 1 26 251 GLY . 50919 1 27 252 LEU . 50919 1 28 253 LEU . 50919 1 29 254 VAL . 50919 1 30 255 ASP . 50919 1 31 256 PRO . 50919 1 32 257 SER . 50919 1 33 258 LEU . 50919 1 34 259 PRO . 50919 1 35 260 SER . 50919 1 36 261 ASN . 50919 1 37 262 PRO . 50919 1 38 263 GLN . 50919 1 39 264 TRP . 50919 1 40 265 GLN . 50919 1 41 266 ASN . 50919 1 42 267 GLY . 50919 1 43 268 ARG . 50919 1 44 269 VAL . 50919 1 45 270 HIS . 50919 1 46 271 VAL . 50919 1 47 272 ASP . 50919 1 48 273 GLY . 50919 1 49 274 THR . 50919 1 50 275 LEU . 50919 1 51 276 LEU . 50919 1 52 277 GLY . 50919 1 53 278 THR . 50919 1 54 279 THR . 50919 1 55 280 PRO . 50919 1 56 281 ILE . 50919 1 57 282 SER . 50919 1 58 283 GLY . 50919 1 59 284 SER . 50919 1 60 285 TRP . 50919 1 61 286 VAL . 50919 1 62 287 SER . 50919 1 63 288 CYS . 50919 1 64 289 PHE . 50919 1 65 290 ALA . 50919 1 66 291 ALA . 50919 1 67 292 GLU . 50919 1 68 293 ALA . 50919 1 69 294 ALA . 50919 1 70 295 TYR . 50919 1 71 296 GLU . 50919 1 72 297 PHE . 50919 1 73 298 GLN . 50919 1 74 299 SER . 50919 1 75 300 GLY . 50919 1 76 301 THR . 50919 1 77 302 GLY . 50919 1 78 303 GLU . 50919 1 79 304 VAL . 50919 1 80 305 ALA . 50919 1 81 306 THR . 50919 1 82 307 PHE . 50919 1 83 308 THR . 50919 1 84 309 LEU . 50919 1 85 310 ILE . 50919 1 86 311 GLU . 50919 1 87 312 GLN . 50919 1 88 313 ASP . 50919 1 89 314 GLY . 50919 1 90 315 SER . 50919 1 91 316 ALA . 50919 1 92 317 TYR . 50919 1 93 318 VAL . 50919 1 94 319 PRO . 50919 1 95 320 GLY . 50919 1 96 321 ASP . 50919 1 97 322 ARG . 50919 1 98 323 ALA . 50919 1 99 324 ALA . 50919 1 100 325 PRO . 50919 1 101 326 LEU . 50919 1 102 327 GLY . 50919 1 103 328 TYR . 50919 1 104 329 PRO . 50919 1 105 330 ASP . 50919 1 106 331 PHE . 50919 1 107 332 SER . 50919 1 108 333 GLY . 50919 1 109 334 GLN . 50919 1 110 335 LEU . 50919 1 111 336 GLU . 50919 1 112 337 ILE . 50919 1 113 338 GLU . 50919 1 114 339 VAL . 50919 1 115 340 GLN . 50919 1 116 341 THR . 50919 1 117 342 GLU . 50919 1 118 343 THR . 50919 1 119 344 THR . 50919 1 120 345 LYS . 50919 1 121 346 THR . 50919 1 122 347 GLY . 50919 1 123 348 ASP . 50919 1 124 349 LYS . 50919 1 125 350 LEU . 50919 1 126 351 LYS . 50919 1 127 352 VAL . 50919 1 128 353 THR . 50919 1 129 354 THR . 50919 1 130 355 PHE . 50919 1 131 356 GLU . 50919 1 132 357 MET . 50919 1 133 358 ILE . 50919 1 134 359 LEU . 50919 1 135 360 GLY . 50919 1 136 361 PRO . 50919 1 137 362 THR . 50919 1 138 363 THR . 50919 1 139 364 ASN . 50919 1 140 365 ALA . 50919 1 141 366 ASP . 50919 1 142 367 GLN . 50919 1 143 368 ALA . 50919 1 144 369 PRO . 50919 1 145 370 TYR . 50919 1 146 371 GLN . 50919 1 147 372 GLY . 50919 1 148 373 ARG . 50919 1 149 374 VAL . 50919 1 150 375 PHE . 50919 1 151 376 ALA . 50919 1 152 377 SER . 50919 1 153 378 VAL . 50919 1 154 379 THR . 50919 1 155 380 ALA . 50919 1 156 381 ALA . 50919 1 157 382 ALA . 50919 1 158 383 SER . 50919 1 159 384 LEU . 50919 1 160 385 ASP . 50919 1 161 386 LEU . 50919 1 162 387 VAL . 50919 1 163 388 ASP . 50919 1 164 389 GLY . 50919 1 165 390 ARG . 50919 1 166 391 VAL . 50919 1 167 392 ARG . 50919 1 168 393 ALA . 50919 1 169 394 VAL . 50919 1 170 395 PRO . 50919 1 171 396 ARG . 50919 1 172 397 SER . 50919 1 173 398 ILE . 50919 1 174 399 TYR . 50919 1 175 400 GLY . 50919 1 176 401 PHE . 50919 1 177 402 GLN . 50919 1 178 403 ASP . 50919 1 179 404 THR . 50919 1 180 405 ILE . 50919 1 181 406 PRO . 50919 1 182 407 GLU . 50919 1 183 408 TYR . 50919 1 184 409 ASN . 50919 1 185 410 ASP . 50919 1 186 411 GLY . 50919 1 187 412 LEU . 50919 1 188 413 LEU . 50919 1 189 414 VAL . 50919 1 190 415 PRO . 50919 1 191 416 LEU . 50919 1 192 417 ALA . 50919 1 193 418 PRO . 50919 1 194 419 PRO . 50919 1 195 420 ILE . 50919 1 196 421 GLY . 50919 1 197 422 PRO . 50919 1 198 423 PHE . 50919 1 199 424 LEU . 50919 1 200 425 PRO . 50919 1 201 426 GLY . 50919 1 202 427 GLU . 50919 1 203 428 VAL . 50919 1 204 429 LEU . 50919 1 205 430 LEU . 50919 1 206 431 ARG . 50919 1 207 432 PHE . 50919 1 208 433 ARG . 50919 1 209 434 THR . 50919 1 210 435 TYR . 50919 1 211 436 MET . 50919 1 212 437 ARG . 50919 1 213 438 GLN . 50919 1 214 439 ILE . 50919 1 215 440 ASP . 50919 1 216 441 THR . 50919 1 217 442 ALA . 50919 1 218 443 ASP . 50919 1 219 444 ALA . 50919 1 220 445 ALA . 50919 1 221 446 ALA . 50919 1 222 447 GLU . 50919 1 223 448 ALA . 50919 1 224 449 ILE . 50919 1 225 450 ASP . 50919 1 226 451 CYS . 50919 1 227 452 ALA . 50919 1 228 453 LEU . 50919 1 229 454 PRO . 50919 1 230 455 GLN . 50919 1 231 456 GLU . 50919 1 232 457 PHE . 50919 1 233 458 VAL . 50919 1 234 459 SER . 50919 1 235 460 TRP . 50919 1 236 461 PHE . 50919 1 237 462 ALA . 50919 1 238 463 SER . 50919 1 239 464 ASN . 50919 1 240 465 ALA . 50919 1 241 466 PHE . 50919 1 242 467 THR . 50919 1 243 468 VAL . 50919 1 244 469 GLN . 50919 1 245 470 SER . 50919 1 246 471 GLU . 50919 1 247 472 ALA . 50919 1 248 473 LEU . 50919 1 249 474 LEU . 50919 1 250 475 LEU . 50919 1 251 476 ARG . 50919 1 252 477 TYR . 50919 1 253 478 ARG . 50919 1 254 479 ASN . 50919 1 255 480 THR . 50919 1 256 481 LEU . 50919 1 257 482 THR . 50919 1 258 483 GLY . 50919 1 259 484 GLN . 50919 1 260 485 LEU . 50919 1 261 486 LEU . 50919 1 262 487 PHE . 50919 1 263 488 GLU . 50919 1 264 489 CYS . 50919 1 265 490 LYS . 50919 1 266 491 LEU . 50919 1 267 492 TYR . 50919 1 268 493 ASN . 50919 1 269 494 GLU . 50919 1 270 495 GLY . 50919 1 271 496 TYR . 50919 1 272 497 ILE . 50919 1 273 498 ALA . 50919 1 274 499 LEU . 50919 1 275 500 SER . 50919 1 276 501 TYR . 50919 1 277 502 SER . 50919 1 278 503 GLY . 50919 1 279 504 SER . 50919 1 280 505 GLY . 50919 1 281 506 PRO . 50919 1 282 507 LEU . 50919 1 283 508 THR . 50919 1 284 509 PHE . 50919 1 285 510 PRO . 50919 1 286 511 THR . 50919 1 287 512 ASP . 50919 1 288 513 GLY . 50919 1 289 514 ILE . 50919 1 290 515 PHE . 50919 1 291 516 GLU . 50919 1 292 517 VAL . 50919 1 293 518 VAL . 50919 1 294 519 SER . 50919 1 295 520 TRP . 50919 1 296 521 VAL . 50919 1 297 522 PRO . 50919 1 298 523 ARG . 50919 1 299 524 LEU . 50919 1 300 525 TYR . 50919 1 301 526 GLN . 50919 1 302 527 LEU . 50919 1 303 528 ALA . 50919 1 304 529 SER . 50919 1 305 530 VAL . 50919 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 50919 1 . PRO 2 2 50919 1 . ARG 3 3 50919 1 . MET 4 4 50919 1 . VAL 5 5 50919 1 . ASP 6 6 50919 1 . LEU 7 7 50919 1 . PRO 8 8 50919 1 . VAL 9 9 50919 1 . ILE 10 10 50919 1 . GLN 11 11 50919 1 . PRO 12 12 50919 1 . ARG 13 13 50919 1 . LEU 14 14 50919 1 . CYS 15 15 50919 1 . THR 16 16 50919 1 . HIS 17 17 50919 1 . ALA 18 18 50919 1 . ARG 19 19 50919 1 . TRP 20 20 50919 1 . PRO 21 21 50919 1 . ALA 22 22 50919 1 . PRO 23 23 50919 1 . VAL 24 24 50919 1 . TYR 25 25 50919 1 . GLY 26 26 50919 1 . LEU 27 27 50919 1 . LEU 28 28 50919 1 . VAL 29 29 50919 1 . ASP 30 30 50919 1 . PRO 31 31 50919 1 . SER 32 32 50919 1 . LEU 33 33 50919 1 . PRO 34 34 50919 1 . SER 35 35 50919 1 . ASN 36 36 50919 1 . PRO 37 37 50919 1 . GLN 38 38 50919 1 . TRP 39 39 50919 1 . GLN 40 40 50919 1 . ASN 41 41 50919 1 . GLY 42 42 50919 1 . ARG 43 43 50919 1 . VAL 44 44 50919 1 . HIS 45 45 50919 1 . VAL 46 46 50919 1 . ASP 47 47 50919 1 . GLY 48 48 50919 1 . THR 49 49 50919 1 . LEU 50 50 50919 1 . LEU 51 51 50919 1 . GLY 52 52 50919 1 . THR 53 53 50919 1 . THR 54 54 50919 1 . PRO 55 55 50919 1 . ILE 56 56 50919 1 . SER 57 57 50919 1 . GLY 58 58 50919 1 . SER 59 59 50919 1 . TRP 60 60 50919 1 . VAL 61 61 50919 1 . SER 62 62 50919 1 . CYS 63 63 50919 1 . PHE 64 64 50919 1 . ALA 65 65 50919 1 . ALA 66 66 50919 1 . GLU 67 67 50919 1 . ALA 68 68 50919 1 . ALA 69 69 50919 1 . TYR 70 70 50919 1 . GLU 71 71 50919 1 . PHE 72 72 50919 1 . GLN 73 73 50919 1 . SER 74 74 50919 1 . GLY 75 75 50919 1 . THR 76 76 50919 1 . GLY 77 77 50919 1 . GLU 78 78 50919 1 . VAL 79 79 50919 1 . ALA 80 80 50919 1 . THR 81 81 50919 1 . PHE 82 82 50919 1 . THR 83 83 50919 1 . LEU 84 84 50919 1 . ILE 85 85 50919 1 . GLU 86 86 50919 1 . GLN 87 87 50919 1 . ASP 88 88 50919 1 . GLY 89 89 50919 1 . SER 90 90 50919 1 . ALA 91 91 50919 1 . TYR 92 92 50919 1 . VAL 93 93 50919 1 . PRO 94 94 50919 1 . GLY 95 95 50919 1 . ASP 96 96 50919 1 . ARG 97 97 50919 1 . ALA 98 98 50919 1 . ALA 99 99 50919 1 . PRO 100 100 50919 1 . LEU 101 101 50919 1 . GLY 102 102 50919 1 . TYR 103 103 50919 1 . PRO 104 104 50919 1 . ASP 105 105 50919 1 . PHE 106 106 50919 1 . SER 107 107 50919 1 . GLY 108 108 50919 1 . GLN 109 109 50919 1 . LEU 110 110 50919 1 . GLU 111 111 50919 1 . ILE 112 112 50919 1 . GLU 113 113 50919 1 . VAL 114 114 50919 1 . GLN 115 115 50919 1 . THR 116 116 50919 1 . GLU 117 117 50919 1 . THR 118 118 50919 1 . THR 119 119 50919 1 . LYS 120 120 50919 1 . THR 121 121 50919 1 . GLY 122 122 50919 1 . ASP 123 123 50919 1 . LYS 124 124 50919 1 . LEU 125 125 50919 1 . LYS 126 126 50919 1 . VAL 127 127 50919 1 . THR 128 128 50919 1 . THR 129 129 50919 1 . PHE 130 130 50919 1 . GLU 131 131 50919 1 . MET 132 132 50919 1 . ILE 133 133 50919 1 . LEU 134 134 50919 1 . GLY 135 135 50919 1 . PRO 136 136 50919 1 . THR 137 137 50919 1 . THR 138 138 50919 1 . ASN 139 139 50919 1 . ALA 140 140 50919 1 . ASP 141 141 50919 1 . GLN 142 142 50919 1 . ALA 143 143 50919 1 . PRO 144 144 50919 1 . TYR 145 145 50919 1 . GLN 146 146 50919 1 . GLY 147 147 50919 1 . ARG 148 148 50919 1 . VAL 149 149 50919 1 . PHE 150 150 50919 1 . ALA 151 151 50919 1 . SER 152 152 50919 1 . VAL 153 153 50919 1 . THR 154 154 50919 1 . ALA 155 155 50919 1 . ALA 156 156 50919 1 . ALA 157 157 50919 1 . SER 158 158 50919 1 . LEU 159 159 50919 1 . ASP 160 160 50919 1 . LEU 161 161 50919 1 . VAL 162 162 50919 1 . ASP 163 163 50919 1 . GLY 164 164 50919 1 . ARG 165 165 50919 1 . VAL 166 166 50919 1 . ARG 167 167 50919 1 . ALA 168 168 50919 1 . VAL 169 169 50919 1 . PRO 170 170 50919 1 . ARG 171 171 50919 1 . SER 172 172 50919 1 . ILE 173 173 50919 1 . TYR 174 174 50919 1 . GLY 175 175 50919 1 . PHE 176 176 50919 1 . GLN 177 177 50919 1 . ASP 178 178 50919 1 . THR 179 179 50919 1 . ILE 180 180 50919 1 . PRO 181 181 50919 1 . GLU 182 182 50919 1 . TYR 183 183 50919 1 . ASN 184 184 50919 1 . ASP 185 185 50919 1 . GLY 186 186 50919 1 . LEU 187 187 50919 1 . LEU 188 188 50919 1 . VAL 189 189 50919 1 . PRO 190 190 50919 1 . LEU 191 191 50919 1 . ALA 192 192 50919 1 . PRO 193 193 50919 1 . PRO 194 194 50919 1 . ILE 195 195 50919 1 . GLY 196 196 50919 1 . PRO 197 197 50919 1 . PHE 198 198 50919 1 . LEU 199 199 50919 1 . PRO 200 200 50919 1 . GLY 201 201 50919 1 . GLU 202 202 50919 1 . VAL 203 203 50919 1 . LEU 204 204 50919 1 . LEU 205 205 50919 1 . ARG 206 206 50919 1 . PHE 207 207 50919 1 . ARG 208 208 50919 1 . THR 209 209 50919 1 . TYR 210 210 50919 1 . MET 211 211 50919 1 . ARG 212 212 50919 1 . GLN 213 213 50919 1 . ILE 214 214 50919 1 . ASP 215 215 50919 1 . THR 216 216 50919 1 . ALA 217 217 50919 1 . ASP 218 218 50919 1 . ALA 219 219 50919 1 . ALA 220 220 50919 1 . ALA 221 221 50919 1 . GLU 222 222 50919 1 . ALA 223 223 50919 1 . ILE 224 224 50919 1 . ASP 225 225 50919 1 . CYS 226 226 50919 1 . ALA 227 227 50919 1 . LEU 228 228 50919 1 . PRO 229 229 50919 1 . GLN 230 230 50919 1 . GLU 231 231 50919 1 . PHE 232 232 50919 1 . VAL 233 233 50919 1 . SER 234 234 50919 1 . TRP 235 235 50919 1 . PHE 236 236 50919 1 . ALA 237 237 50919 1 . SER 238 238 50919 1 . ASN 239 239 50919 1 . ALA 240 240 50919 1 . PHE 241 241 50919 1 . THR 242 242 50919 1 . VAL 243 243 50919 1 . GLN 244 244 50919 1 . SER 245 245 50919 1 . GLU 246 246 50919 1 . ALA 247 247 50919 1 . LEU 248 248 50919 1 . LEU 249 249 50919 1 . LEU 250 250 50919 1 . ARG 251 251 50919 1 . TYR 252 252 50919 1 . ARG 253 253 50919 1 . ASN 254 254 50919 1 . THR 255 255 50919 1 . LEU 256 256 50919 1 . THR 257 257 50919 1 . GLY 258 258 50919 1 . GLN 259 259 50919 1 . LEU 260 260 50919 1 . LEU 261 261 50919 1 . PHE 262 262 50919 1 . GLU 263 263 50919 1 . CYS 264 264 50919 1 . LYS 265 265 50919 1 . LEU 266 266 50919 1 . TYR 267 267 50919 1 . ASN 268 268 50919 1 . GLU 269 269 50919 1 . GLY 270 270 50919 1 . TYR 271 271 50919 1 . ILE 272 272 50919 1 . ALA 273 273 50919 1 . LEU 274 274 50919 1 . SER 275 275 50919 1 . TYR 276 276 50919 1 . SER 277 277 50919 1 . GLY 278 278 50919 1 . SER 279 279 50919 1 . GLY 280 280 50919 1 . PRO 281 281 50919 1 . LEU 282 282 50919 1 . THR 283 283 50919 1 . PHE 284 284 50919 1 . PRO 285 285 50919 1 . THR 286 286 50919 1 . ASP 287 287 50919 1 . GLY 288 288 50919 1 . ILE 289 289 50919 1 . PHE 290 290 50919 1 . GLU 291 291 50919 1 . VAL 292 292 50919 1 . VAL 293 293 50919 1 . SER 294 294 50919 1 . TRP 295 295 50919 1 . VAL 296 296 50919 1 . PRO 297 297 50919 1 . ARG 298 298 50919 1 . LEU 299 299 50919 1 . TYR 300 300 50919 1 . GLN 301 301 50919 1 . LEU 302 302 50919 1 . ALA 303 303 50919 1 . SER 304 304 50919 1 . VAL 305 305 50919 1 stop_ save_ save_entity_CHO _Entity.Sf_category entity _Entity.Sf_framecode entity_CHO _Entity.Entry_ID 50919 _Entity.ID 2 _Entity.BMRB_code CHO _Entity.Name entity_CHO _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CHO _Entity.Nonpolymer_comp_label $chem_comp_CHO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 449.623 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'GLYCOCHENODEOXYCHOLIC ACID' BMRB 50919 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'GLYCOCHENODEOXYCHOLIC ACID' BMRB 50919 2 CHO 'Three letter code' 50919 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CHO $chem_comp_CHO 50919 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50919 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 357231 organism . 'Murine Norovirus CW1' 'Murine Norovirus CW1' . . Viruses . Norovirus 'Murine Norovirus' . . . . . . . . . . . . . 50919 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50919 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21DE3 . . plasmid . . pMal-c2x . . . 50919 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CHO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CHO _Chem_comp.Entry_ID 50919 _Chem_comp.ID CHO _Chem_comp.Provenance PDB _Chem_comp.Name 'GLYCOCHENODEOXYCHOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CHO _Chem_comp.PDB_code CHO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CHO _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C26 H43 N O5' _Chem_comp.Formula_weight 449.623 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FMC _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C SMILES 'OpenEye OEToolkits' 1.7.6 50919 CHO C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50919 CHO C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C SMILES_CANONICAL CACTVS 3.370 50919 CHO C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C SMILES CACTVS 3.370 50919 CHO GHCZAUBVMUEKKP-GYPHWSFCSA-N InChIKey InChI 1.03 50919 CHO ; InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 ; InChI InChI 1.03 50919 CHO O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C SMILES ACDLabs 12.01 50919 CHO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; 2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50919 CHO N-[(3alpha,5beta,7beta,8alpha)-3,7-dihydroxy-24-oxocholan-24-yl]glycine 'SYSTEMATIC NAME' ACDLabs 12.01 50919 CHO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 45.572 . 29.682 . 1.925 . 5.382 -2.036 0.195 1 . 50919 CHO C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 44.611 . 29.347 . 0.787 . 5.839 -1.558 -1.184 2 . 50919 CHO C3 C3 C3 C3 . C . . R 0 . . . 1 N N . . . . 43.218 . 28.976 . 1.313 . 6.771 -0.355 -1.024 3 . 50919 CHO O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 42.294 . 28.634 . 0.260 . 7.194 0.094 -2.313 4 . 50919 CHO C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 43.311 . 27.833 . 2.321 . 6.027 0.775 -0.310 5 . 50919 CHO C5 C5 C5 C5 . C . . S 0 . . . 1 N N . . . . 44.321 . 28.093 . 3.461 . 5.570 0.295 1.069 6 . 50919 CHO C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 44.397 . 26.864 . 4.348 . 4.825 1.427 1.780 7 . 50919 CHO C7 C7 C7 C7 . C . . R 0 . . . 1 N N . . . . 45.158 . 25.735 . 3.705 . 3.608 1.839 0.948 8 . 50919 CHO O7 O7 O7 O7 . O . . N 0 . . . 1 N N . . . . 44.644 . 24.652 . 3.366 . 4.040 2.286 -0.338 9 . 50919 CHO C8 C8 C8 C8 . C . . R 0 . . . 1 N N . . . . 46.589 . 26.126 . 3.406 . 2.673 0.640 0.785 10 . 50919 CHO C9 C9 C9 C9 . C . . S 0 . . . 1 N N . . . . 46.550 . 27.289 . 2.381 . 3.425 -0.492 0.066 11 . 50919 CHO C10 C10 C10 C10 . C . . S 0 . . . 1 N N . . . . 45.759 . 28.547 . 2.963 . 4.635 -0.905 0.905 12 . 50919 CHO C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 47.942 . 27.608 . 1.869 . 2.523 -1.696 -0.179 13 . 50919 CHO C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . 48.753 . 26.384 . 1.389 . 1.249 -1.296 -0.943 14 . 50919 CHO C13 C13 C13 C13 . C . . R 0 . . . 1 N N . . . . 48.865 . 25.301 . 2.452 . 0.550 -0.228 -0.126 15 . 50919 CHO C14 C14 C14 C14 . C . . S 0 . . . 1 N N . . . . 47.423 . 24.951 . 2.851 . 1.485 1.011 -0.083 16 . 50919 CHO C15 C15 C15 C15 . C . . N 0 . . . 1 N N . . . . 47.597 . 23.711 . 3.694 . 0.552 2.085 0.486 17 . 50919 CHO C16 C16 C16 C16 . C . . N 0 . . . 1 N N . . . . 48.572 . 22.904 . 2.839 . -0.782 1.817 -0.263 18 . 50919 CHO C17 C17 C17 C17 . C . . R 0 . . . 1 N N . . . . 49.334 . 23.897 . 1.940 . -0.746 0.332 -0.703 19 . 50919 CHO C18 C18 C18 C18 . C . . N 0 . . . 1 N N . . . . 49.744 . 25.757 . 3.662 . 0.305 -0.741 1.294 20 . 50919 CHO C19 C19 C19 C19 . C . . N 0 . . . 1 N N . . . . 46.581 . 29.192 . 4.080 . 4.170 -1.384 2.282 21 . 50919 CHO C20 C20 C20 C20 . C . . R 0 . . . 1 N N . . . . 50.840 . 23.546 . 1.832 . -1.949 -0.420 -0.132 22 . 50919 CHO C21 C21 C21 C21 . C . . N 0 . . . 1 N N . . . . 51.632 . 24.521 . 0.931 . -1.918 -1.872 -0.613 23 . 50919 CHO C22 C22 C22 C22 . C . . N 0 . . . 1 N N . . . . 50.971 . 22.132 . 1.331 . -3.241 0.248 -0.608 24 . 50919 CHO C23 C23 C23 C23 . C . . N 0 . . . 1 N N . . . . 52.376 . 21.602 . 1.345 . -4.440 -0.426 0.062 25 . 50919 CHO C24 C24 C24 C24 . C . . N 0 . . . 1 N N . . . . 52.496 . 20.218 . 0.661 . -5.713 0.231 -0.406 26 . 50919 CHO O24 O24 O24 O24 . O . . N 0 . . . 1 N N . . . . 51.642 . 19.366 . 0.886 . -5.665 1.149 -1.198 27 . 50919 CHO N25 N25 N25 N25 . N . . N 0 . . . 1 N N . . . . 53.453 . 20.014 . -0.096 . -6.903 -0.200 0.055 28 . 50919 CHO C26 C26 C26 C26 . C . . N 0 . . . 1 N N . . . . . . . . . . -8.140 0.439 -0.401 29 . 50919 CHO C27 C27 C27 C27 . C . . N 0 . . . 1 N N . . . . . . . . . . -9.321 -0.225 0.259 30 . 50919 CHO OT1 OT1 OT1 OT1 . O . . N 0 . . . 1 N N . . . . . . . . . . -9.148 -1.138 1.031 31 . 50919 CHO OT2 OT2 OT2 OT2 . O . . N 0 . . . 1 N N . . . . . . . . . . -10.566 0.199 -0.011 32 . 50919 CHO H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . 46.555 . 29.913 . 1.488 . 4.720 -2.895 0.081 33 . 50919 CHO H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 45.187 . 30.568 . 2.451 . 6.252 -2.325 0.786 34 . 50919 CHO H21 H21 H21 H21 . H . . N 0 . . . 1 N N . . . . 44.522 . 30.222 . 0.126 . 6.370 -2.364 -1.691 35 . 50919 CHO H22 H22 H22 H22 . H . . N 0 . . . 1 N N . . . . 45.015 . 28.497 . 0.217 . 4.969 -1.268 -1.774 36 . 50919 CHO H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 42.826 . 29.854 . 1.848 . 7.641 -0.645 -0.436 37 . 50919 CHO HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N N . . . . 41.451 . 28.413 . 0.637 . 7.674 -0.573 -2.823 38 . 50919 CHO H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 42.317 . 27.680 . 2.766 . 6.692 1.632 -0.195 39 . 50919 CHO H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . 43.618 . 26.922 . 1.786 . 5.157 1.067 -0.899 40 . 50919 CHO H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 43.921 . 28.917 . 4.069 . 6.439 0.004 1.660 41 . 50919 CHO H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 44.899 . 27.138 . 5.288 . 4.495 1.084 2.761 42 . 50919 CHO H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 43.374 . 26.522 . 4.565 . 5.490 2.282 1.899 43 . 50919 CHO H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . 45.444 . 25.331 . 4.687 . 3.079 2.646 1.455 44 . 50919 CHO HO7 HO7 HO7 HO7 . H . . N 0 . . . 1 N N . . . . 45.309 . 24.092 . 2.983 . 4.637 3.045 -0.311 45 . 50919 CHO H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 47.063 . 26.489 . 4.330 . 2.340 0.296 1.764 46 . 50919 CHO H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 45.965 . 26.931 . 1.521 . 3.774 -0.125 -0.899 47 . 50919 CHO H111 H111 H111 H111 . H . . N 0 . . . 0 N N . . . . 47.844 . 28.306 . 1.024 . 3.069 -2.439 -0.760 48 . 50919 CHO H112 H112 H112 H112 . H . . N 0 . . . 0 N N . . . . 48.503 . 28.092 . 2.682 . 2.241 -2.132 0.780 49 . 50919 CHO H121 H121 H121 H121 . H . . N 0 . . . 0 N N . . . . 48.258 . 25.959 . 0.504 . 1.514 -0.900 -1.923 50 . 50919 CHO H122 H122 H122 H122 . H . . N 0 . . . 0 N N . . . . 49.766 . 26.717 . 1.118 . 0.597 -2.162 -1.057 51 . 50919 CHO H14 H14 H14 H14 . H . . N 0 . . . 1 N N . . . . 46.920 . 24.631 . 1.927 . 1.817 1.274 -1.087 52 . 50919 CHO H151 H151 H151 H151 . H . . N 0 . . . 0 N N . . . . 48.026 . 23.950 . 4.678 . 0.423 1.955 1.561 53 . 50919 CHO H152 H152 H152 H152 . H . . N 0 . . . 0 N N . . . . 46.644 . 23.179 . 3.829 . 0.928 3.083 0.260 54 . 50919 CHO H161 H161 H161 H161 . H . . N 0 . . . 0 N N . . . . 49.279 . 22.364 . 3.485 . -1.627 1.989 0.404 55 . 50919 CHO H162 H162 H162 H162 . H . . N 0 . . . 0 N N . . . . 48.019 . 22.184 . 2.218 . -0.857 2.465 -1.137 56 . 50919 CHO H17 H17 H17 H17 . H . . N 0 . . . 1 N N . . . . 48.917 . 23.785 . 0.928 . -0.737 0.261 -1.791 57 . 50919 CHO H181 H181 H181 H181 . H . . N 0 . . . 0 N N . . . . 49.797 . 24.946 . 4.403 . 1.255 -1.022 1.748 58 . 50919 CHO H182 H182 H182 H182 . H . . N 0 . . . 0 N N . . . . 50.757 . 25.998 . 3.309 . -0.164 0.044 1.888 59 . 50919 CHO H183 H183 H183 H183 . H . . N 0 . . . 0 N N . . . . 49.296 . 26.648 . 4.125 . -0.352 -1.610 1.258 60 . 50919 CHO H191 H191 H191 H191 . H . . N 0 . . . 0 N N . . . . 46.766 . 28.453 . 4.873 . 5.035 -1.676 2.876 61 . 50919 CHO H192 H192 H192 H192 . H . . N 0 . . . 0 N N . . . . 47.541 . 29.542 . 3.673 . 3.637 -0.577 2.786 62 . 50919 CHO H193 H193 H193 H193 . H . . N 0 . . . 0 N N . . . . 46.027 . 30.046 . 4.497 . 3.505 -2.240 2.164 63 . 50919 CHO H20 H20 H20 H20 . H . . N 0 . . . 1 N N . . . . 51.270 . 23.596 . 2.843 . -1.908 -0.397 0.957 64 . 50919 CHO H211 H211 H211 H211 . H . . N 0 . . . 0 N N . . . . 52.688 . 24.215 . 0.899 . -1.890 -1.893 -1.702 65 . 50919 CHO H212 H212 H212 H212 . H . . N 0 . . . 0 N N . . . . 51.214 . 24.502 . -0.086 . -1.032 -2.368 -0.216 66 . 50919 CHO H213 H213 H213 H213 . H . . N 0 . . . 0 N N . . . . 51.558 . 25.540 . 1.339 . -2.811 -2.390 -0.263 67 . 50919 CHO H221 H221 H221 H221 . H . . N 0 . . . 0 N N . . . . 50.351 . 21.482 . 1.966 . -3.223 1.304 -0.342 68 . 50919 CHO H222 H222 H222 H222 . H . . N 0 . . . 0 N N . . . . 50.599 . 22.097 . 0.296 . -3.325 0.146 -1.690 69 . 50919 CHO H231 H231 H231 H231 . H . . N 0 . . . 0 N N . . . . 53.027 . 22.314 . 0.816 . -4.458 -1.483 -0.203 70 . 50919 CHO H232 H232 H232 H232 . H . . N 0 . . . 0 N N . . . . 52.707 . 21.509 . 2.390 . -4.356 -0.325 1.144 71 . 50919 CHO HN HN HN HN . H . . N 0 . . . 1 N N . . . . 54.389 . 20.116 . -0.432 . -6.941 -0.934 0.688 72 . 50919 CHO H261 H261 H261 H261 . H . . N 0 . . . 0 N N . . . . . . . . . . -8.122 1.496 -0.135 73 . 50919 CHO H262 H262 H262 H262 . H . . N 0 . . . 0 N N . . . . . . . . . . -8.224 0.338 -1.483 74 . 50919 CHO HOT HOT HOT HOT . H . . N 0 . . . 1 N N . . . . . . . . . . -11.292 -0.258 0.437 75 . 50919 CHO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 N N 1 . 50919 CHO 2 . SING C1 C10 N N 2 . 50919 CHO 3 . SING C1 H11 N N 3 . 50919 CHO 4 . SING C1 H12 N N 4 . 50919 CHO 5 . SING C2 C3 N N 5 . 50919 CHO 6 . SING C2 H21 N N 6 . 50919 CHO 7 . SING C2 H22 N N 7 . 50919 CHO 8 . SING C3 O3 N N 8 . 50919 CHO 9 . SING C3 C4 N N 9 . 50919 CHO 10 . SING C3 H3 N N 10 . 50919 CHO 11 . SING O3 HO3 N N 11 . 50919 CHO 12 . SING C4 C5 N N 12 . 50919 CHO 13 . SING C4 H41 N N 13 . 50919 CHO 14 . SING C4 H42 N N 14 . 50919 CHO 15 . SING C5 C6 N N 15 . 50919 CHO 16 . SING C5 C10 N N 16 . 50919 CHO 17 . SING C5 H5 N N 17 . 50919 CHO 18 . SING C6 C7 N N 18 . 50919 CHO 19 . SING C6 H61 N N 19 . 50919 CHO 20 . SING C6 H62 N N 20 . 50919 CHO 21 . SING C7 O7 N N 21 . 50919 CHO 22 . SING C7 C8 N N 22 . 50919 CHO 23 . SING C7 H7 N N 23 . 50919 CHO 24 . SING O7 HO7 N N 24 . 50919 CHO 25 . SING C8 C9 N N 25 . 50919 CHO 26 . SING C8 C14 N N 26 . 50919 CHO 27 . SING C8 H8 N N 27 . 50919 CHO 28 . SING C9 C10 N N 28 . 50919 CHO 29 . SING C9 C11 N N 29 . 50919 CHO 30 . SING C9 H9 N N 30 . 50919 CHO 31 . SING C10 C19 N N 31 . 50919 CHO 32 . SING C11 C12 N N 32 . 50919 CHO 33 . SING C11 H111 N N 33 . 50919 CHO 34 . SING C11 H112 N N 34 . 50919 CHO 35 . SING C12 C13 N N 35 . 50919 CHO 36 . SING C12 H121 N N 36 . 50919 CHO 37 . SING C12 H122 N N 37 . 50919 CHO 38 . SING C13 C14 N N 38 . 50919 CHO 39 . SING C13 C17 N N 39 . 50919 CHO 40 . SING C13 C18 N N 40 . 50919 CHO 41 . SING C14 C15 N N 41 . 50919 CHO 42 . SING C14 H14 N N 42 . 50919 CHO 43 . SING C15 C16 N N 43 . 50919 CHO 44 . SING C15 H151 N N 44 . 50919 CHO 45 . SING C15 H152 N N 45 . 50919 CHO 46 . SING C16 C17 N N 46 . 50919 CHO 47 . SING C16 H161 N N 47 . 50919 CHO 48 . SING C16 H162 N N 48 . 50919 CHO 49 . SING C17 C20 N N 49 . 50919 CHO 50 . SING C17 H17 N N 50 . 50919 CHO 51 . SING C18 H181 N N 51 . 50919 CHO 52 . SING C18 H182 N N 52 . 50919 CHO 53 . SING C18 H183 N N 53 . 50919 CHO 54 . SING C19 H191 N N 54 . 50919 CHO 55 . SING C19 H192 N N 55 . 50919 CHO 56 . SING C19 H193 N N 56 . 50919 CHO 57 . SING C20 C21 N N 57 . 50919 CHO 58 . SING C20 C22 N N 58 . 50919 CHO 59 . SING C20 H20 N N 59 . 50919 CHO 60 . SING C21 H211 N N 60 . 50919 CHO 61 . SING C21 H212 N N 61 . 50919 CHO 62 . SING C21 H213 N N 62 . 50919 CHO 63 . SING C22 C23 N N 63 . 50919 CHO 64 . SING C22 H221 N N 64 . 50919 CHO 65 . SING C22 H222 N N 65 . 50919 CHO 66 . SING C23 C24 N N 66 . 50919 CHO 67 . SING C23 H231 N N 67 . 50919 CHO 68 . SING C23 H232 N N 68 . 50919 CHO 69 . DOUB C24 O24 N N 69 . 50919 CHO 70 . SING C24 N25 N N 70 . 50919 CHO 71 . SING N25 C26 N N 71 . 50919 CHO 72 . SING N25 HN N N 72 . 50919 CHO 73 . SING C26 C27 N N 73 . 50919 CHO 74 . SING C26 H261 N N 74 . 50919 CHO 75 . SING C26 H262 N N 75 . 50919 CHO 76 . DOUB C27 OT1 N N 76 . 50919 CHO 77 . SING C27 OT2 N N 77 . 50919 CHO 78 . SING OT2 HOT N N 78 . 50919 CHO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50919 _Sample.ID 1 _Sample.Name '4D HMQC-NOESY-HMQC sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'MIL(ProS)V(ProS)A methyl group-labelled' _Sample.Aggregate_sample_number 1 _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 'Murine Norovirus CW1 P-domain Monomer' '[U-2H] MIL(ProS)V(ProS)A 1H,13C methyl group-labelled' . . 1 $entity_1 . . 500 . . uM . . . . 50919 1 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 700 . . uM . . . . 50919 1 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 1 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50919 _Sample.ID 2 _Sample.Name 'A methyl group identification' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'A methyl group-labelled' _Sample.Aggregate_sample_number 1 _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 'Murine Norovirus CW1 P-domain Monomer' '[U-2H] A 1H,13C methyl group-labelled' . . 1 $entity_1 . . 7 . . uM . . . . 50919 2 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 2 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 2 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50919 _Sample.ID 3 _Sample.Name 'V-methyl group identification' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'V(ProS) methyl group-labelled' _Sample.Aggregate_sample_number 1 _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 'Murine Norovirus CW1 P-domain Monomer' '[U-2H] V(ProS) 1H,13C methyl group-labelled' . . 1 $entity_1 . . 2 . . uM . . . . 50919 3 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 3 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 3 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 50919 _Sample.ID 4 _Sample.Name 'LV methyl group identification' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'L(ProS)V(ProS) methyl group-labelled' _Sample.Aggregate_sample_number 1 _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 'Murine Norovirus CW1 P-domain Monomer' '[U-2H] L(ProS)V(ProS) 1H,13C methyl group-labelled' . . 1 $entity_1 . . 4 . . uM . . . . 50919 4 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 4 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 4 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 50919 _Sample.ID 5 _Sample.Name 'ILV methyl group identification' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'IL(ProS)V(ProS) methyl group-labelled' _Sample.Aggregate_sample_number 1 _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 'Murine Norovirus CW1 P-domain Monomer' '[U-2H] IL(ProS)V(ProS) 1H,13C methyl group-labelled' . . 1 $entity_1 . . 160 . . uM . . . . 50919 5 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 350 . . uM . . . . 50919 5 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 5 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 50919 _Sample.ID 6 _Sample.Name 'MI methyl group identification' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'MI methyl group-labelled' _Sample.Aggregate_sample_number 1 _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 'Murine Norovirus CW1 P-domain Monomer' '[U-2H] MI 1H,13C methyl group-labelled' . . 1 $entity_1 . . 40 . . uM . . . . 50919 6 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 6 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 6 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 50919 _Sample.ID 7 _Sample.Name 'Ce3+ PCSs' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'MIL(ProS)V(ProS)A methyl group-labelled' _Sample.Aggregate_sample_number 1 _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 'Murine Norovirus CW1 P-domain Monomer' '[U-2H] MIL(ProS)V(ProS)A 1H,13C methyl group-labelled' . . 1 $entity_1 . . 38 . . uM . . . . 50919 7 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 7 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 7 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 7 5 Ce(III)Cl3 'natural abundance' . . . . . . 400 . . uM . . . . 50919 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 50919 _Sample.ID 8 _Sample.Name 'Eu3+ PCS' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'MIL(ProS)V(ProS)A methyl group-labelled' _Sample.Aggregate_sample_number 1 _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 'Murine Norovirus CW1 P-domain Monomer' '[U-2H] MIL(ProS)V(ProS)A 1H,13C methyl group-labelled' . . 1 $entity_1 . . 38 . . uM . . . . 50919 8 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 8 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 8 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 8 5 Eu(III)Cl3 'natural abundance' . . . . . . 400 . . uM . . . . 50919 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 50919 _Sample.ID 9 _Sample.Name 'Sa3+ PCS' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'MIL(ProS)V(ProS)A methyl group-labelled' _Sample.Aggregate_sample_number 1 _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 'Murine Norovirus CW1 P-domain Monomer' '[U-2H] MIL(ProS)V(ProS)A 1H,13C methyl group-labelled' . . 1 $entity_1 . . 38 . . uM . . . . 50919 9 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 9 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 9 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 9 5 Sa(III)Cl3 'natural abundance' . . . . . . 400 . . uM . . . . 50919 9 stop_ save_ save_sample_10 _Sample.Sf_category sample _Sample.Sf_framecode sample_10 _Sample.Entry_ID 50919 _Sample.ID 10 _Sample.Name 'Diamagnetic control (La3+)' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'MIL(ProS)V(ProS)A methyl group-labelled' _Sample.Aggregate_sample_number 1 _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 'Murine Norovirus CW1 P-domain Monomer' '[U-2H] MIL(ProS)V(ProS)A 1H,13C methyl group-labelled' . . 1 $entity_1 . . 38 . . uM . . . . 50919 10 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 10 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 10 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 10 5 La(III)Cl3 'natural abundance' . . . . . . 400 . . uM . . . . 50919 10 stop_ save_ save_sample_11 _Sample.Sf_category sample _Sample.Sf_framecode sample_11 _Sample.Entry_ID 50919 _Sample.ID 11 _Sample.Name 'Ca Titration' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'MIL(ProS)V(ProS)A methyl group-labelled' _Sample.Aggregate_sample_number 1 _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 'Murine Norovirus CW1 P-domain Monomer' '[U-2H] MIL(ProS)V(ProS)A 1H,13C methyl group-labelled' . . 1 $entity_1 . . 38 . . uM . . . . 50919 11 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 11 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 11 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 11 5 CaCl2 'natural abundance' . . . . . . 0-20 . . mM . . . . 50919 11 stop_ save_ save_sample_12 _Sample.Sf_category sample _Sample.Sf_framecode sample_12 _Sample.Entry_ID 50919 _Sample.ID 12 _Sample.Name 'LV-labelled V387L' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Point mutant' _Sample.Aggregate_sample_number 1 _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 'Murine Norovirus CW1 P-domain Monomer' '[U-2H] L(ProS)V(ProS) 1H,13C methyl group-labelled' . . 1 $entity_1 . . 45 . . uM . . . . 50919 12 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 12 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 12 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 12 stop_ save_ save_sample_13 _Sample.Sf_category sample _Sample.Sf_framecode sample_13 _Sample.Entry_ID 50919 _Sample.ID 13 _Sample.Name 'A-labelled A442G, LV labelled V304L and I-labelled I405L' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Point mutant' _Sample.Aggregate_sample_number 1 _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 'A442G Murine Norovirus CW1 P-domain' '[U-2H] A 1H,13C methyl group-labelled' . . 1 $entity_1 . . 38 . . uM . . . . 50919 13 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 13 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 13 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 13 5 'V304L Murine Norovirus CW1 P-domain' '[U-2H] L(ProS)V(ProS) 1H,13C methyl group-labelled' . . . . . . 38 . . uM . . . . 50919 13 6 'I405L Murine Norovirus CW1 P-domain' '[U-2H] I 1H,13C methyl group-labelled' . . . . . . 38 . . uM . . . . 50919 13 stop_ save_ save_sample_14 _Sample.Sf_category sample _Sample.Sf_framecode sample_14 _Sample.Entry_ID 50919 _Sample.ID 14 _Sample.Name 'LV-labelled V352L and A-labelled A446G' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Point mutant' _Sample.Aggregate_sample_number 1 _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 'A446G Murine Norovirus CW1 P-domain' '[U-2H] A 1H,13C methyl group-labelled' . . 1 $entity_1 . . 30 . . uM . . . . 50919 14 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 14 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 14 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 14 5 'V352L Murine Norovirus CW1 P-domain' '[U-2H] L(ProS)V(ProS) 1H,13C methyl group-labelled' . . . . . . 30 . . uM . . . . 50919 14 stop_ save_ save_sample_15 _Sample.Sf_category sample _Sample.Sf_framecode sample_15 _Sample.Entry_ID 50919 _Sample.ID 15 _Sample.Name 'LV-labelled V378L and A-labelled A381G' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Point mutant' _Sample.Aggregate_sample_number 1 _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 'A381G Murine Norovirus CW1 P-domain' '[U-2H] A 1H,13C methyl group-labelled' . . 1 $entity_1 . . 33 . . uM . . . . 50919 15 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 15 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 15 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 15 5 'V378L Murine Norovirus CW1 P-domain' '[U-2H] L(ProS)V(ProS) 1H,13C methyl group-labelled' . . . . . . 33 . . uM . . . . 50919 15 stop_ save_ save_sample_16 _Sample.Sf_category sample _Sample.Sf_framecode sample_16 _Sample.Entry_ID 50919 _Sample.ID 16 _Sample.Name 'A-labelled A444G and I labelled I358L' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Point mutant' _Sample.Aggregate_sample_number 1 _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 'A444G Murine Norovirus CW1 P-domain' '[U-2H] A 1H,13C methyl group-labelled' . . 1 $entity_1 . . 38 . . uM . . . . 50919 16 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 16 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 16 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 16 5 'I358L Murine Norovirus CW1 P-domain' '[U-2H] I 1H,13C methyl group-labelled' . . . . . . 38 . . uM . . . . 50919 16 stop_ save_ save_sample_17 _Sample.Sf_category sample _Sample.Sf_framecode sample_17 _Sample.Entry_ID 50919 _Sample.ID 17 _Sample.Name 'A-labelled A365G' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Point mutant' _Sample.Aggregate_sample_number 1 _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 'A365G Murine Norovirus CW1 P-domain' '[U-2H] A 1H,13C methyl group-labelled' . . 1 $entity_1 . . 45 . . uM . . . . 50919 17 2 'Glycochenodeoxycholic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 50919 17 3 NaAc-d3 [U-2H] . . . . . . 20 . . mM . . . . 50919 17 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50919 17 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 50919 _Sample_condition_list.ID 1 _Sample_condition_list.Name 298K _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 pD 5.3 . pH 50919 1 temperature 298 . K 50919 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50919 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50919 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50919 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50919 2 processing . 50919 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50919 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz Bruker Avance III HD NMR spectrometer' _NMR_spectrometer.Details 'with TCI cryogenic probes.' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50919 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 2 '4D 1H-13C HMQC-NOESY-HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 3 '2D 1H-13C HMQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 4 '2D 1H-13C HMQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 5 '2D 1H-13C HMQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 6 '2D 1H-13C HMQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 7 '2D 1H-13C HMQC' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 8 '2D 1H-13C HMQC' no . . . . . . . . . . . . 12 $sample_12 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 9 '2D 1H-13C HMQC' no . . . . . . . . . . . . 13 $sample_13 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 10 '2D 1H-13C HMQC' no . . . . . . . . . . . . 14 $sample_14 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 11 '2D 1H-13C HMQC' no . . . . . . . . . . . . 15 $sample_15 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 12 '2D 1H-13C HMQC' no . . . . . . . . . . . . 16 $sample_16 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 13 '2D 1H-13C HMQC' no . . . . . . . . . . . . 17 $sample_17 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 14 '2D 1H-13C HMQC' no . . . . . . . . . . . . 11 $sample_11 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 15 '2D 1H-13C HMQC' no . . . . . . . . . . . . 10 $sample_10 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 16 '2D 1H-13C HMQC' no . . . . . . . . . . . . 7 $sample_7 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 17 '2D 1H-13C HMQC' no . . . . . . . . . . . . 8 $sample_8 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 18 '2D 1H-13C HMQC' no . . . . . . . . . . . . 9 $sample_9 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50919 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50919 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 internal indirect 0.251449530 . . . . . 50919 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50919 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50919 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'PD in presence of satturating amounts of La3+' _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HMQC' . . . 50919 1 2 '4D 1H-13C HMQC-NOESY-HMQC' . . . 50919 1 3 '2D 1H-13C HMQC' . . . 50919 1 4 '2D 1H-13C HMQC' . . . 50919 1 5 '2D 1H-13C HMQC' . . . 50919 1 6 '2D 1H-13C HMQC' . . . 50919 1 7 '2D 1H-13C HMQC' . . . 50919 1 8 '2D 1H-13C HMQC' . . . 50919 1 9 '2D 1H-13C HMQC' . . . 50919 1 10 '2D 1H-13C HMQC' . . . 50919 1 11 '2D 1H-13C HMQC' . . . 50919 1 12 '2D 1H-13C HMQC' . . . 50919 1 13 '2D 1H-13C HMQC' . . . 50919 1 14 '2D 1H-13C HMQC' . . . 50919 1 15 '2D 1H-13C HMQC' . . . 50919 1 16 '2D 1H-13C HMQC' . . . 50919 1 17 '2D 1H-13C HMQC' . . . 50919 1 18 '2D 1H-13C HMQC' . . . 50919 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 $software_1 . . 50919 1 2 $software_2 . . 50919 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 4 4 MET HE1 H 1 1.59395 0.002 . 1 . . . . . 229 MET ME . 50919 1 2 . 1 . 1 4 4 MET HE2 H 1 1.59395 0.002 . 1 . . . . . 229 MET ME . 50919 1 3 . 1 . 1 4 4 MET HE3 H 1 1.59395 0.002 . 1 . . . . . 229 MET ME . 50919 1 4 . 1 . 1 4 4 MET CE C 13 16.93945 0.01 . 1 . . . . . 229 MET CE . 50919 1 5 . 1 . 1 5 5 VAL HG21 H 1 0.69434 0.002 . 1 . . . . . 230 VAL MG2 . 50919 1 6 . 1 . 1 5 5 VAL HG22 H 1 0.69434 0.002 . 1 . . . . . 230 VAL MG2 . 50919 1 7 . 1 . 1 5 5 VAL HG23 H 1 0.69434 0.002 . 1 . . . . . 230 VAL MG2 . 50919 1 8 . 1 . 1 5 5 VAL CG2 C 13 22.17271 0.01 . 1 . . . . . 230 VAL CG2 . 50919 1 9 . 1 . 1 7 7 LEU HD21 H 1 0.2845 0.002 . 1 . . . . . 232 LEU MD2 . 50919 1 10 . 1 . 1 7 7 LEU HD22 H 1 0.2845 0.002 . 1 . . . . . 232 LEU MD2 . 50919 1 11 . 1 . 1 7 7 LEU HD23 H 1 0.2845 0.002 . 1 . . . . . 232 LEU MD2 . 50919 1 12 . 1 . 1 7 7 LEU CD2 C 13 22.49378 0.01 . 1 . . . . . 232 LEU CD2 . 50919 1 13 . 1 . 1 9 9 VAL HG21 H 1 0.8413 0.002 . 1 . . . . . 234 VAL MG2 . 50919 1 14 . 1 . 1 9 9 VAL HG22 H 1 0.8413 0.002 . 1 . . . . . 234 VAL MG2 . 50919 1 15 . 1 . 1 9 9 VAL HG23 H 1 0.8413 0.002 . 1 . . . . . 234 VAL MG2 . 50919 1 16 . 1 . 1 9 9 VAL CG2 C 13 20.287 0.01 . 1 . . . . . 234 VAL CG2 . 50919 1 17 . 1 . 1 10 10 ILE HD11 H 1 0.58187 0.002 . 1 . . . . . 235 ILE MD . 50919 1 18 . 1 . 1 10 10 ILE HD12 H 1 0.58187 0.002 . 1 . . . . . 235 ILE MD . 50919 1 19 . 1 . 1 10 10 ILE HD13 H 1 0.58187 0.002 . 1 . . . . . 235 ILE MD . 50919 1 20 . 1 . 1 10 10 ILE CD1 C 13 13.71879 0.01 . 1 . . . . . 235 ILE CD1 . 50919 1 21 . 1 . 1 27 27 LEU HD21 H 1 0.49912 0.002 . 1 . . . . . 252 LEU MD2 . 50919 1 22 . 1 . 1 27 27 LEU HD22 H 1 0.49912 0.002 . 1 . . . . . 252 LEU MD2 . 50919 1 23 . 1 . 1 27 27 LEU HD23 H 1 0.49912 0.002 . 1 . . . . . 252 LEU MD2 . 50919 1 24 . 1 . 1 27 27 LEU CD2 C 13 26.08915 0.01 . 1 . . . . . 252 LEU CD2 . 50919 1 25 . 1 . 1 29 29 VAL HG21 H 1 0.38145 0.002 . 1 . . . . . 254 VAL MG2 . 50919 1 26 . 1 . 1 29 29 VAL HG22 H 1 0.38145 0.002 . 1 . . . . . 254 VAL MG2 . 50919 1 27 . 1 . 1 29 29 VAL HG23 H 1 0.38145 0.002 . 1 . . . . . 254 VAL MG2 . 50919 1 28 . 1 . 1 29 29 VAL CG2 C 13 19.16748 0.01 . 1 . . . . . 254 VAL CG2 . 50919 1 29 . 1 . 1 44 44 VAL HG21 H 1 1.34739 0.002 . 1 . . . . . 269 VAL MG2 . 50919 1 30 . 1 . 1 44 44 VAL HG22 H 1 1.34739 0.002 . 1 . . . . . 269 VAL MG2 . 50919 1 31 . 1 . 1 44 44 VAL HG23 H 1 1.34739 0.002 . 1 . . . . . 269 VAL MG2 . 50919 1 32 . 1 . 1 44 44 VAL CG2 C 13 20.71399 0.01 . 1 . . . . . 269 VAL CG2 . 50919 1 33 . 1 . 1 46 46 VAL HG21 H 1 0.64892 0.002 . 1 . . . . . 271 VAL MG2 . 50919 1 34 . 1 . 1 46 46 VAL HG22 H 1 0.64892 0.002 . 1 . . . . . 271 VAL MG2 . 50919 1 35 . 1 . 1 46 46 VAL HG23 H 1 0.64892 0.002 . 1 . . . . . 271 VAL MG2 . 50919 1 36 . 1 . 1 46 46 VAL CG2 C 13 23.15501 0.01 . 1 . . . . . 271 VAL CG2 . 50919 1 37 . 1 . 1 50 50 LEU HD21 H 1 0.69838 0.002 . 1 . . . . . 275 LEU MD2 . 50919 1 38 . 1 . 1 50 50 LEU HD22 H 1 0.69838 0.002 . 1 . . . . . 275 LEU MD2 . 50919 1 39 . 1 . 1 50 50 LEU HD23 H 1 0.69838 0.002 . 1 . . . . . 275 LEU MD2 . 50919 1 40 . 1 . 1 50 50 LEU CD2 C 13 23.61784 0.01 . 1 . . . . . 275 LEU CD2 . 50919 1 41 . 1 . 1 56 56 ILE HD11 H 1 0.68942 0.002 . 1 . . . . . 281 ILE MD . 50919 1 42 . 1 . 1 56 56 ILE HD12 H 1 0.68942 0.002 . 1 . . . . . 281 ILE MD . 50919 1 43 . 1 . 1 56 56 ILE HD13 H 1 0.68942 0.002 . 1 . . . . . 281 ILE MD . 50919 1 44 . 1 . 1 56 56 ILE CD1 C 13 11.893 0.01 . 1 . . . . . 281 ILE CD1 . 50919 1 45 . 1 . 1 66 66 ALA HB1 H 1 1.27709 0.002 . 1 . . . . . 291 ALA MB . 50919 1 46 . 1 . 1 66 66 ALA HB2 H 1 1.27709 0.002 . 1 . . . . . 291 ALA MB . 50919 1 47 . 1 . 1 66 66 ALA HB3 H 1 1.27709 0.002 . 1 . . . . . 291 ALA MB . 50919 1 48 . 1 . 1 66 66 ALA CB C 13 24.47212 0.01 . 1 . . . . . 291 ALA CB . 50919 1 49 . 1 . 1 68 68 ALA HB1 H 1 1.07752 0.002 . 1 . . . . . 293 ALA MB . 50919 1 50 . 1 . 1 68 68 ALA HB2 H 1 1.07752 0.002 . 1 . . . . . 293 ALA MB . 50919 1 51 . 1 . 1 68 68 ALA HB3 H 1 1.07752 0.002 . 1 . . . . . 293 ALA MB . 50919 1 52 . 1 . 1 68 68 ALA CB C 13 24.1714 0.01 . 1 . . . . . 293 ALA CB . 50919 1 53 . 1 . 1 69 69 ALA HB1 H 1 1.18975 0.002 . 1 . . . . . 294 ALA MB . 50919 1 54 . 1 . 1 69 69 ALA HB2 H 1 1.18975 0.002 . 1 . . . . . 294 ALA MB . 50919 1 55 . 1 . 1 69 69 ALA HB3 H 1 1.18975 0.002 . 1 . . . . . 294 ALA MB . 50919 1 56 . 1 . 1 69 69 ALA CB C 13 21.1731 0.01 . 1 . . . . . 294 ALA CB . 50919 1 57 . 1 . 1 79 79 VAL HG21 H 1 0.84937 0.002 . 1 . . . . . 304 VAL MG2 . 50919 1 58 . 1 . 1 79 79 VAL HG22 H 1 0.84937 0.002 . 1 . . . . . 304 VAL MG2 . 50919 1 59 . 1 . 1 79 79 VAL HG23 H 1 0.84937 0.002 . 1 . . . . . 304 VAL MG2 . 50919 1 60 . 1 . 1 79 79 VAL CG2 C 13 20.55994 0.01 . 1 . . . . . 304 VAL CG2 . 50919 1 61 . 1 . 1 80 80 ALA HB1 H 1 0.08426 0.002 . 1 . . . . . 305 ALA MB . 50919 1 62 . 1 . 1 80 80 ALA HB2 H 1 0.08426 0.002 . 1 . . . . . 305 ALA MB . 50919 1 63 . 1 . 1 80 80 ALA HB3 H 1 0.08426 0.002 . 1 . . . . . 305 ALA MB . 50919 1 64 . 1 . 1 80 80 ALA CB C 13 22.73193 0.01 . 1 . . . . . 305 ALA CB . 50919 1 65 . 1 . 1 84 84 LEU HD21 H 1 0.52484 0.002 . 1 . . . . . 309 LEU MD2 . 50919 1 66 . 1 . 1 84 84 LEU HD22 H 1 0.52484 0.002 . 1 . . . . . 309 LEU MD2 . 50919 1 67 . 1 . 1 84 84 LEU HD23 H 1 0.52484 0.002 . 1 . . . . . 309 LEU MD2 . 50919 1 68 . 1 . 1 84 84 LEU CD2 C 13 23.05203 0.01 . 1 . . . . . 309 LEU CD2 . 50919 1 69 . 1 . 1 85 85 ILE HD11 H 1 0.81528 0.002 . 1 . . . . . 310 ILE MD . 50919 1 70 . 1 . 1 85 85 ILE HD12 H 1 0.81528 0.002 . 1 . . . . . 310 ILE MD . 50919 1 71 . 1 . 1 85 85 ILE HD13 H 1 0.81528 0.002 . 1 . . . . . 310 ILE MD . 50919 1 72 . 1 . 1 85 85 ILE CD1 C 13 14.18122 0.01 . 1 . . . . . 310 ILE CD1 . 50919 1 73 . 1 . 1 98 98 ALA HB1 H 1 0.21434 0.002 . 1 . . . . . 323 ALA MB . 50919 1 74 . 1 . 1 98 98 ALA HB2 H 1 0.21434 0.002 . 1 . . . . . 323 ALA MB . 50919 1 75 . 1 . 1 98 98 ALA HB3 H 1 0.21434 0.002 . 1 . . . . . 323 ALA MB . 50919 1 76 . 1 . 1 98 98 ALA CB C 13 18.10341 0.01 . 1 . . . . . 323 ALA CB . 50919 1 77 . 1 . 1 99 99 ALA HB1 H 1 1.18601 0.002 . 1 . . . . . 324 ALA MB . 50919 1 78 . 1 . 1 99 99 ALA HB2 H 1 1.18601 0.002 . 1 . . . . . 324 ALA MB . 50919 1 79 . 1 . 1 99 99 ALA HB3 H 1 1.18601 0.002 . 1 . . . . . 324 ALA MB . 50919 1 80 . 1 . 1 99 99 ALA CB C 13 19.51115 0.01 . 1 . . . . . 324 ALA CB . 50919 1 81 . 1 . 1 110 110 LEU HD21 H 1 1.03375 0.002 . 1 . . . . . 335 LEU MD2 . 50919 1 82 . 1 . 1 110 110 LEU HD22 H 1 1.03375 0.002 . 1 . . . . . 335 LEU MD2 . 50919 1 83 . 1 . 1 110 110 LEU HD23 H 1 1.03375 0.002 . 1 . . . . . 335 LEU MD2 . 50919 1 84 . 1 . 1 110 110 LEU CD2 C 13 26.16063 0.01 . 1 . . . . . 335 LEU CD2 . 50919 1 85 . 1 . 1 112 112 ILE HD11 H 1 0.78819 0.002 . 1 . . . . . 337 ILE MD . 50919 1 86 . 1 . 1 112 112 ILE HD12 H 1 0.78819 0.002 . 1 . . . . . 337 ILE MD . 50919 1 87 . 1 . 1 112 112 ILE HD13 H 1 0.78819 0.002 . 1 . . . . . 337 ILE MD . 50919 1 88 . 1 . 1 112 112 ILE CD1 C 13 14.46184 0.01 . 1 . . . . . 337 ILE CD1 . 50919 1 89 . 1 . 1 114 114 VAL HG21 H 1 0.78819 0.002 . 1 . . . . . 339 VAL MG2 . 50919 1 90 . 1 . 1 114 114 VAL HG22 H 1 0.78819 0.002 . 1 . . . . . 339 VAL MG2 . 50919 1 91 . 1 . 1 114 114 VAL HG23 H 1 0.78819 0.002 . 1 . . . . . 339 VAL MG2 . 50919 1 92 . 1 . 1 114 114 VAL CG2 C 13 19.47886 0.01 . 1 . . . . . 339 VAL CG2 . 50919 1 93 . 1 . 1 127 127 VAL HG21 H 1 0.73507 0.002 . 1 . . . . . 352 VAL MG2 . 50919 1 94 . 1 . 1 127 127 VAL HG22 H 1 0.73507 0.002 . 1 . . . . . 352 VAL MG2 . 50919 1 95 . 1 . 1 127 127 VAL HG23 H 1 0.73507 0.002 . 1 . . . . . 352 VAL MG2 . 50919 1 96 . 1 . 1 127 127 VAL CG2 C 13 18.98557 0.01 . 1 . . . . . 352 VAL CG2 . 50919 1 97 . 1 . 1 132 132 MET HE1 H 1 1.94982 0.002 . 1 . . . . . 357 MET ME . 50919 1 98 . 1 . 1 132 132 MET HE2 H 1 1.94982 0.002 . 1 . . . . . 357 MET ME . 50919 1 99 . 1 . 1 132 132 MET HE3 H 1 1.94982 0.002 . 1 . . . . . 357 MET ME . 50919 1 100 . 1 . 1 132 132 MET CE C 13 18.04909 0.01 . 1 . . . . . 357 MET CE . 50919 1 101 . 1 . 1 133 133 ILE HD11 H 1 0.99007 0.002 . 1 . . . . . 358 ILE MD . 50919 1 102 . 1 . 1 133 133 ILE HD12 H 1 0.99007 0.002 . 1 . . . . . 358 ILE MD . 50919 1 103 . 1 . 1 133 133 ILE HD13 H 1 0.99007 0.002 . 1 . . . . . 358 ILE MD . 50919 1 104 . 1 . 1 133 133 ILE CD1 C 13 12.86138 0.01 . 1 . . . . . 358 ILE CD1 . 50919 1 105 . 1 . 1 134 134 LEU HD21 H 1 0.77491 0.002 . 1 . . . . . 359 LEU MD2 . 50919 1 106 . 1 . 1 134 134 LEU HD22 H 1 0.77491 0.002 . 1 . . . . . 359 LEU MD2 . 50919 1 107 . 1 . 1 134 134 LEU HD23 H 1 0.77491 0.002 . 1 . . . . . 359 LEU MD2 . 50919 1 108 . 1 . 1 134 134 LEU CD2 C 13 22.16353 0.01 . 1 . . . . . 359 LEU CD2 . 50919 1 109 . 1 . 1 140 140 ALA HB1 H 1 1.40227 0.002 . 1 . . . . . 365 ALA MB . 50919 1 110 . 1 . 1 140 140 ALA HB2 H 1 1.40227 0.002 . 1 . . . . . 365 ALA MB . 50919 1 111 . 1 . 1 140 140 ALA HB3 H 1 1.40227 0.002 . 1 . . . . . 365 ALA MB . 50919 1 112 . 1 . 1 140 140 ALA CB C 13 19.26629 0.01 . 1 . . . . . 365 ALA CB . 50919 1 113 . 1 . 1 149 149 VAL HG21 H 1 0.47044 0.002 . 1 . . . . . 374 VAL MG2 . 50919 1 114 . 1 . 1 149 149 VAL HG22 H 1 0.47044 0.002 . 1 . . . . . 374 VAL MG2 . 50919 1 115 . 1 . 1 149 149 VAL HG23 H 1 0.47044 0.002 . 1 . . . . . 374 VAL MG2 . 50919 1 116 . 1 . 1 149 149 VAL CG2 C 13 19.79075 0.01 . 1 . . . . . 374 VAL CG2 . 50919 1 117 . 1 . 1 151 151 ALA HB1 H 1 1.55124 0.002 . 1 . . . . . 376 ALA MB . 50919 1 118 . 1 . 1 151 151 ALA HB2 H 1 1.55124 0.002 . 1 . . . . . 376 ALA MB . 50919 1 119 . 1 . 1 151 151 ALA HB3 H 1 1.55124 0.002 . 1 . . . . . 376 ALA MB . 50919 1 120 . 1 . 1 151 151 ALA CB C 13 25.00053 0.01 . 1 . . . . . 376 ALA CB . 50919 1 121 . 1 . 1 153 153 VAL HG21 H 1 0.95203 0.002 . 1 . . . . . 378 VAL MG2 . 50919 1 122 . 1 . 1 153 153 VAL HG22 H 1 0.95203 0.002 . 1 . . . . . 378 VAL MG2 . 50919 1 123 . 1 . 1 153 153 VAL HG23 H 1 0.95203 0.002 . 1 . . . . . 378 VAL MG2 . 50919 1 124 . 1 . 1 153 153 VAL CG2 C 13 21.20101 0.01 . 1 . . . . . 378 VAL CG2 . 50919 1 125 . 1 . 1 155 155 ALA HB1 H 1 1.59839 0.002 . 1 . . . . . 380 ALA MB . 50919 1 126 . 1 . 1 155 155 ALA HB2 H 1 1.59839 0.002 . 1 . . . . . 380 ALA MB . 50919 1 127 . 1 . 1 155 155 ALA HB3 H 1 1.59839 0.002 . 1 . . . . . 380 ALA MB . 50919 1 128 . 1 . 1 155 155 ALA CB C 13 21.50516 0.01 . 1 . . . . . 380 ALA CB . 50919 1 129 . 1 . 1 156 156 ALA HB1 H 1 1.42842 0.002 . 1 . . . . . 381 ALA MB . 50919 1 130 . 1 . 1 156 156 ALA HB2 H 1 1.42842 0.002 . 1 . . . . . 381 ALA MB . 50919 1 131 . 1 . 1 156 156 ALA HB3 H 1 1.42842 0.002 . 1 . . . . . 381 ALA MB . 50919 1 132 . 1 . 1 156 156 ALA CB C 13 19.09039 0.01 . 1 . . . . . 381 ALA CB . 50919 1 133 . 1 . 1 157 157 ALA HB1 H 1 1.07218 0.002 . 1 . . . . . 382 ALA MB . 50919 1 134 . 1 . 1 157 157 ALA HB2 H 1 1.07218 0.002 . 1 . . . . . 382 ALA MB . 50919 1 135 . 1 . 1 157 157 ALA HB3 H 1 1.07218 0.002 . 1 . . . . . 382 ALA MB . 50919 1 136 . 1 . 1 157 157 ALA CB C 13 21.38093 0.01 . 1 . . . . . 382 ALA CB . 50919 1 137 . 1 . 1 159 159 LEU HD21 H 1 0.79908 0.002 . 1 . . . . . 384 LEU MD2 . 50919 1 138 . 1 . 1 159 159 LEU HD22 H 1 0.79908 0.002 . 1 . . . . . 384 LEU MD2 . 50919 1 139 . 1 . 1 159 159 LEU HD23 H 1 0.79908 0.002 . 1 . . . . . 384 LEU MD2 . 50919 1 140 . 1 . 1 159 159 LEU CD2 C 13 22.27045 0.01 . 1 . . . . . 384 LEU CD2 . 50919 1 141 . 1 . 1 162 162 VAL HG21 H 1 0.79688 0.002 . 1 . . . . . 387 VAL MG2 . 50919 1 142 . 1 . 1 162 162 VAL HG22 H 1 0.79688 0.002 . 1 . . . . . 387 VAL MG2 . 50919 1 143 . 1 . 1 162 162 VAL HG23 H 1 0.79688 0.002 . 1 . . . . . 387 VAL MG2 . 50919 1 144 . 1 . 1 162 162 VAL CG2 C 13 21.7043 0.01 . 1 . . . . . 387 VAL CG2 . 50919 1 145 . 1 . 1 166 166 VAL HG21 H 1 0.6346 0.002 . 1 . . . . . 391 VAL MG2 . 50919 1 146 . 1 . 1 166 166 VAL HG22 H 1 0.6346 0.002 . 1 . . . . . 391 VAL MG2 . 50919 1 147 . 1 . 1 166 166 VAL HG23 H 1 0.6346 0.002 . 1 . . . . . 391 VAL MG2 . 50919 1 148 . 1 . 1 166 166 VAL CG2 C 13 18.78585 0.01 . 1 . . . . . 391 VAL CG2 . 50919 1 149 . 1 . 1 168 168 ALA HB1 H 1 -0.46386 0.002 . 1 . . . . . 393 ALA MB . 50919 1 150 . 1 . 1 168 168 ALA HB2 H 1 -0.46386 0.002 . 1 . . . . . 393 ALA MB . 50919 1 151 . 1 . 1 168 168 ALA HB3 H 1 -0.46386 0.002 . 1 . . . . . 393 ALA MB . 50919 1 152 . 1 . 1 168 168 ALA CB C 13 19.84651 0.01 . 1 . . . . . 393 ALA CB . 50919 1 153 . 1 . 1 173 173 ILE HD11 H 1 1.31438 0.002 . 1 . . . . . 398 ILE MD . 50919 1 154 . 1 . 1 173 173 ILE HD12 H 1 1.31438 0.002 . 1 . . . . . 398 ILE MD . 50919 1 155 . 1 . 1 173 173 ILE HD13 H 1 1.31438 0.002 . 1 . . . . . 398 ILE MD . 50919 1 156 . 1 . 1 173 173 ILE CD1 C 13 14.5254 0.01 . 1 . . . . . 398 ILE CD1 . 50919 1 157 . 1 . 1 180 180 ILE HD11 H 1 1.12561 0.002 . 1 . . . . . 405 ILE MD . 50919 1 158 . 1 . 1 180 180 ILE HD12 H 1 1.12561 0.002 . 1 . . . . . 405 ILE MD . 50919 1 159 . 1 . 1 180 180 ILE HD13 H 1 1.12561 0.002 . 1 . . . . . 405 ILE MD . 50919 1 160 . 1 . 1 180 180 ILE CD1 C 13 14.57824 0.01 . 1 . . . . . 405 ILE CD1 . 50919 1 161 . 1 . 1 189 189 VAL HG21 H 1 0.54315 0.002 . 1 . . . . . 414 VAL MG2 . 50919 1 162 . 1 . 1 189 189 VAL HG22 H 1 0.54315 0.002 . 1 . . . . . 414 VAL MG2 . 50919 1 163 . 1 . 1 189 189 VAL HG23 H 1 0.54315 0.002 . 1 . . . . . 414 VAL MG2 . 50919 1 164 . 1 . 1 189 189 VAL CG2 C 13 18.79137 0.01 . 1 . . . . . 414 VAL CG2 . 50919 1 165 . 1 . 1 191 191 LEU HD21 H 1 0.805 0.002 . 1 . . . . . 416 LEU MD2 . 50919 1 166 . 1 . 1 191 191 LEU HD22 H 1 0.805 0.002 . 1 . . . . . 416 LEU MD2 . 50919 1 167 . 1 . 1 191 191 LEU HD23 H 1 0.805 0.002 . 1 . . . . . 416 LEU MD2 . 50919 1 168 . 1 . 1 191 191 LEU CD2 C 13 23.53425 0.01 . 1 . . . . . 416 LEU CD2 . 50919 1 169 . 1 . 1 195 195 ILE HD11 H 1 0.83048 0.002 . 1 . . . . . 420 ILE MD . 50919 1 170 . 1 . 1 195 195 ILE HD12 H 1 0.83048 0.002 . 1 . . . . . 420 ILE MD . 50919 1 171 . 1 . 1 195 195 ILE HD13 H 1 0.83048 0.002 . 1 . . . . . 420 ILE MD . 50919 1 172 . 1 . 1 195 195 ILE CD1 C 13 14.13943 0.01 . 1 . . . . . 420 ILE CD1 . 50919 1 173 . 1 . 1 203 203 VAL HG21 H 1 0.97988 0.002 . 1 . . . . . 428 VAL MG2 . 50919 1 174 . 1 . 1 203 203 VAL HG22 H 1 0.97988 0.002 . 1 . . . . . 428 VAL MG2 . 50919 1 175 . 1 . 1 203 203 VAL HG23 H 1 0.97988 0.002 . 1 . . . . . 428 VAL MG2 . 50919 1 176 . 1 . 1 203 203 VAL CG2 C 13 20.75791 0.01 . 1 . . . . . 428 VAL CG2 . 50919 1 177 . 1 . 1 204 204 LEU HD21 H 1 0.8342 0.002 . 1 . . . . . 429 LEU MD2 . 50919 1 178 . 1 . 1 204 204 LEU HD22 H 1 0.8342 0.002 . 1 . . . . . 429 LEU MD2 . 50919 1 179 . 1 . 1 204 204 LEU HD23 H 1 0.8342 0.002 . 1 . . . . . 429 LEU MD2 . 50919 1 180 . 1 . 1 204 204 LEU CD2 C 13 26.67454 0.01 . 1 . . . . . 429 LEU CD2 . 50919 1 181 . 1 . 1 205 205 LEU HD21 H 1 0.81877 0.002 . 1 . . . . . 430 LEU MD2 . 50919 1 182 . 1 . 1 205 205 LEU HD22 H 1 0.81877 0.002 . 1 . . . . . 430 LEU MD2 . 50919 1 183 . 1 . 1 205 205 LEU HD23 H 1 0.81877 0.002 . 1 . . . . . 430 LEU MD2 . 50919 1 184 . 1 . 1 205 205 LEU CD2 C 13 26.97643 0.01 . 1 . . . . . 430 LEU CD2 . 50919 1 185 . 1 . 1 211 211 MET HE1 H 1 -0.14694 0.002 . 1 . . . . . 436 MET ME . 50919 1 186 . 1 . 1 211 211 MET HE2 H 1 -0.14694 0.002 . 1 . . . . . 436 MET ME . 50919 1 187 . 1 . 1 211 211 MET HE3 H 1 -0.14694 0.002 . 1 . . . . . 436 MET ME . 50919 1 188 . 1 . 1 211 211 MET CE C 13 16.27903 0.01 . 1 . . . . . 436 MET CE . 50919 1 189 . 1 . 1 214 214 ILE HD11 H 1 0.82765 0.002 . 1 . . . . . 439 ILE MD . 50919 1 190 . 1 . 1 214 214 ILE HD12 H 1 0.82765 0.002 . 1 . . . . . 439 ILE MD . 50919 1 191 . 1 . 1 214 214 ILE HD13 H 1 0.82765 0.002 . 1 . . . . . 439 ILE MD . 50919 1 192 . 1 . 1 214 214 ILE CD1 C 13 12.72562 0.01 . 1 . . . . . 439 ILE CD1 . 50919 1 193 . 1 . 1 217 217 ALA HB1 H 1 1.42231 0.002 . 1 . . . . . 442 ALA MB . 50919 1 194 . 1 . 1 217 217 ALA HB2 H 1 1.42231 0.002 . 1 . . . . . 442 ALA MB . 50919 1 195 . 1 . 1 217 217 ALA HB3 H 1 1.42231 0.002 . 1 . . . . . 442 ALA MB . 50919 1 196 . 1 . 1 217 217 ALA CB C 13 22.55388 0.01 . 1 . . . . . 442 ALA CB . 50919 1 197 . 1 . 1 219 219 ALA HB1 H 1 1.24906 0.002 . 1 . . . . . 444 ALA MB . 50919 1 198 . 1 . 1 219 219 ALA HB2 H 1 1.24906 0.002 . 1 . . . . . 444 ALA MB . 50919 1 199 . 1 . 1 219 219 ALA HB3 H 1 1.24906 0.002 . 1 . . . . . 444 ALA MB . 50919 1 200 . 1 . 1 219 219 ALA CB C 13 19.35828 0.01 . 1 . . . . . 444 ALA CB . 50919 1 201 . 1 . 1 221 221 ALA HB1 H 1 0.93328 0.002 . 1 . . . . . 446 ALA MB . 50919 1 202 . 1 . 1 221 221 ALA HB2 H 1 0.93328 0.002 . 1 . . . . . 446 ALA MB . 50919 1 203 . 1 . 1 221 221 ALA HB3 H 1 0.93328 0.002 . 1 . . . . . 446 ALA MB . 50919 1 204 . 1 . 1 221 221 ALA CB C 13 18.55926 0.01 . 1 . . . . . 446 ALA CB . 50919 1 205 . 1 . 1 223 223 ALA HB1 H 1 1.11633 0.002 . 1 . . . . . 448 ALA MB . 50919 1 206 . 1 . 1 223 223 ALA HB2 H 1 1.11633 0.002 . 1 . . . . . 448 ALA MB . 50919 1 207 . 1 . 1 223 223 ALA HB3 H 1 1.11633 0.002 . 1 . . . . . 448 ALA MB . 50919 1 208 . 1 . 1 223 223 ALA CB C 13 20.0065 0.01 . 1 . . . . . 448 ALA CB . 50919 1 209 . 1 . 1 224 224 ILE HD11 H 1 0.525 0.002 . 1 . . . . . 449 ILE MD . 50919 1 210 . 1 . 1 224 224 ILE HD12 H 1 0.525 0.002 . 1 . . . . . 449 ILE MD . 50919 1 211 . 1 . 1 224 224 ILE HD13 H 1 0.525 0.002 . 1 . . . . . 449 ILE MD . 50919 1 212 . 1 . 1 224 224 ILE CD1 C 13 13.84936 0.01 . 1 . . . . . 449 ILE CD1 . 50919 1 213 . 1 . 1 227 227 ALA HB1 H 1 2.04194 0.002 . 1 . . . . . 452 ALA MB . 50919 1 214 . 1 . 1 227 227 ALA HB2 H 1 2.04194 0.002 . 1 . . . . . 452 ALA MB . 50919 1 215 . 1 . 1 227 227 ALA HB3 H 1 2.04194 0.002 . 1 . . . . . 452 ALA MB . 50919 1 216 . 1 . 1 227 227 ALA CB C 13 20.05992 0.01 . 1 . . . . . 452 ALA CB . 50919 1 217 . 1 . 1 228 228 LEU HD21 H 1 0.95579 0.002 . 1 . . . . . 453 LEU MD2 . 50919 1 218 . 1 . 1 228 228 LEU HD22 H 1 0.95579 0.002 . 1 . . . . . 453 LEU MD2 . 50919 1 219 . 1 . 1 228 228 LEU HD23 H 1 0.95579 0.002 . 1 . . . . . 453 LEU MD2 . 50919 1 220 . 1 . 1 228 228 LEU CD2 C 13 23.35578 0.01 . 1 . . . . . 453 LEU CD2 . 50919 1 221 . 1 . 1 237 237 ALA HB1 H 1 1.46607 0.002 . 1 . . . . . 462 ALA MB . 50919 1 222 . 1 . 1 237 237 ALA HB2 H 1 1.46607 0.002 . 1 . . . . . 462 ALA MB . 50919 1 223 . 1 . 1 237 237 ALA HB3 H 1 1.46607 0.002 . 1 . . . . . 462 ALA MB . 50919 1 224 . 1 . 1 237 237 ALA CB C 13 18.13746 0.01 . 1 . . . . . 462 ALA CB . 50919 1 225 . 1 . 1 247 247 ALA HB1 H 1 0.7676 0.002 . 1 . . . . . 472 ALA MB . 50919 1 226 . 1 . 1 247 247 ALA HB2 H 1 0.7676 0.002 . 1 . . . . . 472 ALA MB . 50919 1 227 . 1 . 1 247 247 ALA HB3 H 1 0.7676 0.002 . 1 . . . . . 472 ALA MB . 50919 1 228 . 1 . 1 247 247 ALA CB C 13 21.56527 0.01 . 1 . . . . . 472 ALA CB . 50919 1 229 . 1 . 1 248 248 LEU HD21 H 1 -0.60822 0.002 . 1 . . . . . 473 LEU MD2 . 50919 1 230 . 1 . 1 248 248 LEU HD22 H 1 -0.60822 0.002 . 1 . . . . . 473 LEU MD2 . 50919 1 231 . 1 . 1 248 248 LEU HD23 H 1 -0.60822 0.002 . 1 . . . . . 473 LEU MD2 . 50919 1 232 . 1 . 1 248 248 LEU CD2 C 13 23.62493 0.01 . 1 . . . . . 473 LEU CD2 . 50919 1 233 . 1 . 1 249 249 LEU HD21 H 1 0.64743 0.002 . 1 . . . . . 474 LEU MD2 . 50919 1 234 . 1 . 1 249 249 LEU HD22 H 1 0.64743 0.002 . 1 . . . . . 474 LEU MD2 . 50919 1 235 . 1 . 1 249 249 LEU HD23 H 1 0.64743 0.002 . 1 . . . . . 474 LEU MD2 . 50919 1 236 . 1 . 1 249 249 LEU CD2 C 13 25.35191 0.01 . 1 . . . . . 474 LEU CD2 . 50919 1 237 . 1 . 1 250 250 LEU HD21 H 1 0.62712 0.002 . 1 . . . . . 475 LEU MD2 . 50919 1 238 . 1 . 1 250 250 LEU HD22 H 1 0.62712 0.002 . 1 . . . . . 475 LEU MD2 . 50919 1 239 . 1 . 1 250 250 LEU HD23 H 1 0.62712 0.002 . 1 . . . . . 475 LEU MD2 . 50919 1 240 . 1 . 1 250 250 LEU CD2 C 13 25.62377 0.01 . 1 . . . . . 475 LEU CD2 . 50919 1 241 . 1 . 1 266 266 LEU HD21 H 1 0.7924 0.002 . 1 . . . . . 491 LEU MD2 . 50919 1 242 . 1 . 1 266 266 LEU HD22 H 1 0.7924 0.002 . 1 . . . . . 491 LEU MD2 . 50919 1 243 . 1 . 1 266 266 LEU HD23 H 1 0.7924 0.002 . 1 . . . . . 491 LEU MD2 . 50919 1 244 . 1 . 1 266 266 LEU CD2 C 13 26.53638 0.01 . 1 . . . . . 491 LEU CD2 . 50919 1 245 . 1 . 1 272 272 ILE HD11 H 1 0.66019 0.002 . 1 . . . . . 497 ILE MD . 50919 1 246 . 1 . 1 272 272 ILE HD12 H 1 0.66019 0.002 . 1 . . . . . 497 ILE MD . 50919 1 247 . 1 . 1 272 272 ILE HD13 H 1 0.66019 0.002 . 1 . . . . . 497 ILE MD . 50919 1 248 . 1 . 1 272 272 ILE CD1 C 13 12.67508 0.01 . 1 . . . . . 497 ILE CD1 . 50919 1 249 . 1 . 1 274 274 LEU HD21 H 1 -0.18313 0.002 . 1 . . . . . 499 LEU MD2 . 50919 1 250 . 1 . 1 274 274 LEU HD22 H 1 -0.18313 0.002 . 1 . . . . . 499 LEU MD2 . 50919 1 251 . 1 . 1 274 274 LEU HD23 H 1 -0.18313 0.002 . 1 . . . . . 499 LEU MD2 . 50919 1 252 . 1 . 1 274 274 LEU CD2 C 13 26.87036 0.01 . 1 . . . . . 499 LEU CD2 . 50919 1 253 . 1 . 1 282 282 LEU HD21 H 1 0.57988 0.002 . 1 . . . . . 507 LEU MD2 . 50919 1 254 . 1 . 1 282 282 LEU HD22 H 1 0.57988 0.002 . 1 . . . . . 507 LEU MD2 . 50919 1 255 . 1 . 1 282 282 LEU HD23 H 1 0.57988 0.002 . 1 . . . . . 507 LEU MD2 . 50919 1 256 . 1 . 1 282 282 LEU CD2 C 13 26.7676 0.01 . 1 . . . . . 507 LEU CD2 . 50919 1 257 . 1 . 1 289 289 ILE HD11 H 1 0.63005 0.002 . 1 . . . . . 514 ILE MD . 50919 1 258 . 1 . 1 289 289 ILE HD12 H 1 0.63005 0.002 . 1 . . . . . 514 ILE MD . 50919 1 259 . 1 . 1 289 289 ILE HD13 H 1 0.63005 0.002 . 1 . . . . . 514 ILE MD . 50919 1 260 . 1 . 1 289 289 ILE CD1 C 13 12.62757 0.01 . 1 . . . . . 514 ILE CD1 . 50919 1 261 . 1 . 1 292 292 VAL HG21 H 1 0.6224 0.002 . 1 . . . . . 517 VAL MG2 . 50919 1 262 . 1 . 1 292 292 VAL HG22 H 1 0.6224 0.002 . 1 . . . . . 517 VAL MG2 . 50919 1 263 . 1 . 1 292 292 VAL HG23 H 1 0.6224 0.002 . 1 . . . . . 517 VAL MG2 . 50919 1 264 . 1 . 1 292 292 VAL CG2 C 13 21.88549 0.01 . 1 . . . . . 517 VAL CG2 . 50919 1 265 . 1 . 1 293 293 VAL HG21 H 1 0.77634 0.002 . 1 . . . . . 518 VAL MG2 . 50919 1 266 . 1 . 1 293 293 VAL HG22 H 1 0.77634 0.002 . 1 . . . . . 518 VAL MG2 . 50919 1 267 . 1 . 1 293 293 VAL HG23 H 1 0.77634 0.002 . 1 . . . . . 518 VAL MG2 . 50919 1 268 . 1 . 1 293 293 VAL CG2 C 13 20.70217 0.01 . 1 . . . . . 518 VAL CG2 . 50919 1 269 . 1 . 1 296 296 VAL HG21 H 1 0.29173 0.002 . 1 . . . . . 521 VAL MG2 . 50919 1 270 . 1 . 1 296 296 VAL HG22 H 1 0.29173 0.002 . 1 . . . . . 521 VAL MG2 . 50919 1 271 . 1 . 1 296 296 VAL HG23 H 1 0.29173 0.002 . 1 . . . . . 521 VAL MG2 . 50919 1 272 . 1 . 1 296 296 VAL CG2 C 13 17.14183 0.01 . 1 . . . . . 521 VAL CG2 . 50919 1 273 . 1 . 1 305 305 VAL HG21 H 1 1.19804 0.002 . 1 . . . . . 530 VAL MG2 . 50919 1 274 . 1 . 1 305 305 VAL HG22 H 1 1.19804 0.002 . 1 . . . . . 530 VAL MG2 . 50919 1 275 . 1 . 1 305 305 VAL HG23 H 1 1.19804 0.002 . 1 . . . . . 530 VAL MG2 . 50919 1 276 . 1 . 1 305 305 VAL CG2 C 13 21.39881 0.01 . 1 . . . . . 530 VAL CG2 . 50919 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50919 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'PD without satturating amounts of La3+' _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HMQC' . . . 50919 2 2 '4D 1H-13C HMQC-NOESY-HMQC' . . . 50919 2 3 '2D 1H-13C HMQC' . . . 50919 2 4 '2D 1H-13C HMQC' . . . 50919 2 5 '2D 1H-13C HMQC' . . . 50919 2 6 '2D 1H-13C HMQC' . . . 50919 2 7 '2D 1H-13C HMQC' . . . 50919 2 8 '2D 1H-13C HMQC' . . . 50919 2 9 '2D 1H-13C HMQC' . . . 50919 2 10 '2D 1H-13C HMQC' . . . 50919 2 11 '2D 1H-13C HMQC' . . . 50919 2 12 '2D 1H-13C HMQC' . . . 50919 2 13 '2D 1H-13C HMQC' . . . 50919 2 14 '2D 1H-13C HMQC' . . . 50919 2 15 '2D 1H-13C HMQC' . . . 50919 2 16 '2D 1H-13C HMQC' . . . 50919 2 17 '2D 1H-13C HMQC' . . . 50919 2 18 '2D 1H-13C HMQC' . . . 50919 2 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 $software_1 . . 50919 2 2 $software_2 . . 50919 2 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 4 4 MET HE1 H 1 1.59395 0.002 . 1 . . . . . 229 MET ME . 50919 2 2 . 1 . 1 4 4 MET HE2 H 1 1.59395 0.002 . 1 . . . . . 229 MET ME . 50919 2 3 . 1 . 1 4 4 MET HE3 H 1 1.59395 0.002 . 1 . . . . . 229 MET ME . 50919 2 4 . 1 . 1 4 4 MET CE C 13 16.93945 0.01 . 1 . . . . . 229 MET CE . 50919 2 5 . 1 . 1 5 5 VAL HG21 H 1 0.69434 0.002 . 1 . . . . . 230 VAL MG2 . 50919 2 6 . 1 . 1 5 5 VAL HG22 H 1 0.69434 0.002 . 1 . . . . . 230 VAL MG2 . 50919 2 7 . 1 . 1 5 5 VAL HG23 H 1 0.69434 0.002 . 1 . . . . . 230 VAL MG2 . 50919 2 8 . 1 . 1 5 5 VAL CG2 C 13 22.17271 0.01 . 1 . . . . . 230 VAL CG2 . 50919 2 9 . 1 . 1 7 7 LEU HD21 H 1 0.2845 0.002 . 1 . . . . . 232 LEU MD2 . 50919 2 10 . 1 . 1 7 7 LEU HD22 H 1 0.2845 0.002 . 1 . . . . . 232 LEU MD2 . 50919 2 11 . 1 . 1 7 7 LEU HD23 H 1 0.2845 0.002 . 1 . . . . . 232 LEU MD2 . 50919 2 12 . 1 . 1 7 7 LEU CD2 C 13 22.49378 0.01 . 1 . . . . . 232 LEU CD2 . 50919 2 13 . 1 . 1 9 9 VAL HG21 H 1 0.8413 0.002 . 1 . . . . . 234 VAL MG2 . 50919 2 14 . 1 . 1 9 9 VAL HG22 H 1 0.8413 0.002 . 1 . . . . . 234 VAL MG2 . 50919 2 15 . 1 . 1 9 9 VAL HG23 H 1 0.8413 0.002 . 1 . . . . . 234 VAL MG2 . 50919 2 16 . 1 . 1 9 9 VAL CG2 C 13 20.287 0.01 . 1 . . . . . 234 VAL CG2 . 50919 2 17 . 1 . 1 10 10 ILE HD11 H 1 0.58187 0.002 . 1 . . . . . 235 ILE MD . 50919 2 18 . 1 . 1 10 10 ILE HD12 H 1 0.58187 0.002 . 1 . . . . . 235 ILE MD . 50919 2 19 . 1 . 1 10 10 ILE HD13 H 1 0.58187 0.002 . 1 . . . . . 235 ILE MD . 50919 2 20 . 1 . 1 10 10 ILE CD1 C 13 13.71879 0.01 . 1 . . . . . 235 ILE CD1 . 50919 2 21 . 1 . 1 27 27 LEU HD21 H 1 0.49912 0.002 . 1 . . . . . 252 LEU MD2 . 50919 2 22 . 1 . 1 27 27 LEU HD22 H 1 0.49912 0.002 . 1 . . . . . 252 LEU MD2 . 50919 2 23 . 1 . 1 27 27 LEU HD23 H 1 0.49912 0.002 . 1 . . . . . 252 LEU MD2 . 50919 2 24 . 1 . 1 27 27 LEU CD2 C 13 26.08915 0.01 . 1 . . . . . 252 LEU CD2 . 50919 2 25 . 1 . 1 29 29 VAL HG21 H 1 0.38145 0.002 . 1 . . . . . 254 VAL MG2 . 50919 2 26 . 1 . 1 29 29 VAL HG22 H 1 0.38145 0.002 . 1 . . . . . 254 VAL MG2 . 50919 2 27 . 1 . 1 29 29 VAL HG23 H 1 0.38145 0.002 . 1 . . . . . 254 VAL MG2 . 50919 2 28 . 1 . 1 29 29 VAL CG2 C 13 19.16748 0.01 . 1 . . . . . 254 VAL CG2 . 50919 2 29 . 1 . 1 44 44 VAL HG21 H 1 1.34739 0.002 . 1 . . . . . 269 VAL MG2 . 50919 2 30 . 1 . 1 44 44 VAL HG22 H 1 1.34739 0.002 . 1 . . . . . 269 VAL MG2 . 50919 2 31 . 1 . 1 44 44 VAL HG23 H 1 1.34739 0.002 . 1 . . . . . 269 VAL MG2 . 50919 2 32 . 1 . 1 44 44 VAL CG2 C 13 20.71399 0.01 . 1 . . . . . 269 VAL CG2 . 50919 2 33 . 1 . 1 46 46 VAL HG21 H 1 0.64892 0.002 . 1 . . . . . 271 VAL MG2 . 50919 2 34 . 1 . 1 46 46 VAL HG22 H 1 0.64892 0.002 . 1 . . . . . 271 VAL MG2 . 50919 2 35 . 1 . 1 46 46 VAL HG23 H 1 0.64892 0.002 . 1 . . . . . 271 VAL MG2 . 50919 2 36 . 1 . 1 46 46 VAL CG2 C 13 23.15501 0.01 . 1 . . . . . 271 VAL CG2 . 50919 2 37 . 1 . 1 50 50 LEU HD21 H 1 0.69838 0.002 . 1 . . . . . 275 LEU MD2 . 50919 2 38 . 1 . 1 50 50 LEU HD22 H 1 0.69838 0.002 . 1 . . . . . 275 LEU MD2 . 50919 2 39 . 1 . 1 50 50 LEU HD23 H 1 0.69838 0.002 . 1 . . . . . 275 LEU MD2 . 50919 2 40 . 1 . 1 50 50 LEU CD2 C 13 23.61784 0.01 . 1 . . . . . 275 LEU CD2 . 50919 2 41 . 1 . 1 56 56 ILE HD11 H 1 0.68942 0.002 . 1 . . . . . 281 ILE MD . 50919 2 42 . 1 . 1 56 56 ILE HD12 H 1 0.68942 0.002 . 1 . . . . . 281 ILE MD . 50919 2 43 . 1 . 1 56 56 ILE HD13 H 1 0.68942 0.002 . 1 . . . . . 281 ILE MD . 50919 2 44 . 1 . 1 56 56 ILE CD1 C 13 11.893 0.01 . 1 . . . . . 281 ILE CD1 . 50919 2 45 . 1 . 1 66 66 ALA HB1 H 1 1.27709 0.002 . 1 . . . . . 291 ALA MB . 50919 2 46 . 1 . 1 66 66 ALA HB2 H 1 1.27709 0.002 . 1 . . . . . 291 ALA MB . 50919 2 47 . 1 . 1 66 66 ALA HB3 H 1 1.27709 0.002 . 1 . . . . . 291 ALA MB . 50919 2 48 . 1 . 1 66 66 ALA CB C 13 24.47212 0.01 . 1 . . . . . 291 ALA CB . 50919 2 49 . 1 . 1 68 68 ALA HB1 H 1 1.07752 0.002 . 1 . . . . . 293 ALA MB . 50919 2 50 . 1 . 1 68 68 ALA HB2 H 1 1.07752 0.002 . 1 . . . . . 293 ALA MB . 50919 2 51 . 1 . 1 68 68 ALA HB3 H 1 1.07752 0.002 . 1 . . . . . 293 ALA MB . 50919 2 52 . 1 . 1 68 68 ALA CB C 13 24.1714 0.01 . 1 . . . . . 293 ALA CB . 50919 2 53 . 1 . 1 69 69 ALA HB1 H 1 1.18975 0.002 . 1 . . . . . 294 ALA MB . 50919 2 54 . 1 . 1 69 69 ALA HB2 H 1 1.18975 0.002 . 1 . . . . . 294 ALA MB . 50919 2 55 . 1 . 1 69 69 ALA HB3 H 1 1.18975 0.002 . 1 . . . . . 294 ALA MB . 50919 2 56 . 1 . 1 69 69 ALA CB C 13 21.1731 0.01 . 1 . . . . . 294 ALA CB . 50919 2 57 . 1 . 1 79 79 VAL HG21 H 1 0.84937 0.002 . 1 . . . . . 304 VAL MG2 . 50919 2 58 . 1 . 1 79 79 VAL HG22 H 1 0.84937 0.002 . 1 . . . . . 304 VAL MG2 . 50919 2 59 . 1 . 1 79 79 VAL HG23 H 1 0.84937 0.002 . 1 . . . . . 304 VAL MG2 . 50919 2 60 . 1 . 1 79 79 VAL CG2 C 13 20.55994 0.01 . 1 . . . . . 304 VAL CG2 . 50919 2 61 . 1 . 1 80 80 ALA HB1 H 1 0.08426 0.002 . 1 . . . . . 305 ALA MB . 50919 2 62 . 1 . 1 80 80 ALA HB2 H 1 0.08426 0.002 . 1 . . . . . 305 ALA MB . 50919 2 63 . 1 . 1 80 80 ALA HB3 H 1 0.08426 0.002 . 1 . . . . . 305 ALA MB . 50919 2 64 . 1 . 1 80 80 ALA CB C 13 22.73193 0.01 . 1 . . . . . 305 ALA CB . 50919 2 65 . 1 . 1 84 84 LEU HD21 H 1 0.52484 0.002 . 1 . . . . . 309 LEU MD2 . 50919 2 66 . 1 . 1 84 84 LEU HD22 H 1 0.52484 0.002 . 1 . . . . . 309 LEU MD2 . 50919 2 67 . 1 . 1 84 84 LEU HD23 H 1 0.52484 0.002 . 1 . . . . . 309 LEU MD2 . 50919 2 68 . 1 . 1 84 84 LEU CD2 C 13 23.05203 0.01 . 1 . . . . . 309 LEU CD2 . 50919 2 69 . 1 . 1 85 85 ILE HD11 H 1 0.81528 0.002 . 1 . . . . . 310 ILE MD . 50919 2 70 . 1 . 1 85 85 ILE HD12 H 1 0.81528 0.002 . 1 . . . . . 310 ILE MD . 50919 2 71 . 1 . 1 85 85 ILE HD13 H 1 0.81528 0.002 . 1 . . . . . 310 ILE MD . 50919 2 72 . 1 . 1 85 85 ILE CD1 C 13 14.18122 0.01 . 1 . . . . . 310 ILE CD1 . 50919 2 73 . 1 . 1 98 98 ALA HB1 H 1 0.21434 0.002 . 1 . . . . . 323 ALA MB . 50919 2 74 . 1 . 1 98 98 ALA HB2 H 1 0.21434 0.002 . 1 . . . . . 323 ALA MB . 50919 2 75 . 1 . 1 98 98 ALA HB3 H 1 0.21434 0.002 . 1 . . . . . 323 ALA MB . 50919 2 76 . 1 . 1 98 98 ALA CB C 13 18.10341 0.01 . 1 . . . . . 323 ALA CB . 50919 2 77 . 1 . 1 99 99 ALA HB1 H 1 1.18601 0.002 . 1 . . . . . 324 ALA MB . 50919 2 78 . 1 . 1 99 99 ALA HB2 H 1 1.18601 0.002 . 1 . . . . . 324 ALA MB . 50919 2 79 . 1 . 1 99 99 ALA HB3 H 1 1.18601 0.002 . 1 . . . . . 324 ALA MB . 50919 2 80 . 1 . 1 99 99 ALA CB C 13 19.51115 0.01 . 1 . . . . . 324 ALA CB . 50919 2 81 . 1 . 1 110 110 LEU HD21 H 1 1.03375 0.002 . 1 . . . . . 335 LEU MD2 . 50919 2 82 . 1 . 1 110 110 LEU HD22 H 1 1.03375 0.002 . 1 . . . . . 335 LEU MD2 . 50919 2 83 . 1 . 1 110 110 LEU HD23 H 1 1.03375 0.002 . 1 . . . . . 335 LEU MD2 . 50919 2 84 . 1 . 1 110 110 LEU CD2 C 13 26.16063 0.01 . 1 . . . . . 335 LEU CD2 . 50919 2 85 . 1 . 1 112 112 ILE HD11 H 1 0.78819 0.002 . 1 . . . . . 337 ILE MD . 50919 2 86 . 1 . 1 112 112 ILE HD12 H 1 0.78819 0.002 . 1 . . . . . 337 ILE MD . 50919 2 87 . 1 . 1 112 112 ILE HD13 H 1 0.78819 0.002 . 1 . . . . . 337 ILE MD . 50919 2 88 . 1 . 1 112 112 ILE CD1 C 13 14.46184 0.01 . 1 . . . . . 337 ILE CD1 . 50919 2 89 . 1 . 1 114 114 VAL HG21 H 1 0.78819 0.002 . 1 . . . . . 339 VAL MG2 . 50919 2 90 . 1 . 1 114 114 VAL HG22 H 1 0.78819 0.002 . 1 . . . . . 339 VAL MG2 . 50919 2 91 . 1 . 1 114 114 VAL HG23 H 1 0.78819 0.002 . 1 . . . . . 339 VAL MG2 . 50919 2 92 . 1 . 1 114 114 VAL CG2 C 13 19.47886 0.01 . 1 . . . . . 339 VAL CG2 . 50919 2 93 . 1 . 1 127 127 VAL HG21 H 1 0.73507 0.002 . 1 . . . . . 352 VAL MG2 . 50919 2 94 . 1 . 1 127 127 VAL HG22 H 1 0.73507 0.002 . 1 . . . . . 352 VAL MG2 . 50919 2 95 . 1 . 1 127 127 VAL HG23 H 1 0.73507 0.002 . 1 . . . . . 352 VAL MG2 . 50919 2 96 . 1 . 1 127 127 VAL CG2 C 13 18.98557 0.01 . 1 . . . . . 352 VAL CG2 . 50919 2 97 . 1 . 1 132 132 MET HE1 H 1 1.96380 0.002 . 1 . . . . . 357 MET ME . 50919 2 98 . 1 . 1 132 132 MET HE2 H 1 1.96380 0.002 . 1 . . . . . 357 MET ME . 50919 2 99 . 1 . 1 132 132 MET HE3 H 1 1.96380 0.002 . 1 . . . . . 357 MET ME . 50919 2 100 . 1 . 1 132 132 MET CE C 13 17.92960 0.01 . 1 . . . . . 357 MET CE . 50919 2 101 . 1 . 1 133 133 ILE HD11 H 1 0.96144 0.002 . 1 . . . . . 358 ILE MD . 50919 2 102 . 1 . 1 133 133 ILE HD12 H 1 0.96144 0.002 . 1 . . . . . 358 ILE MD . 50919 2 103 . 1 . 1 133 133 ILE HD13 H 1 0.96144 0.002 . 1 . . . . . 358 ILE MD . 50919 2 104 . 1 . 1 133 133 ILE CD1 C 13 12.87314 0.01 . 1 . . . . . 358 ILE CD1 . 50919 2 105 . 1 . 1 134 134 LEU HD21 H 1 0.77491 0.002 . 1 . . . . . 359 LEU MD2 . 50919 2 106 . 1 . 1 134 134 LEU HD22 H 1 0.77491 0.002 . 1 . . . . . 359 LEU MD2 . 50919 2 107 . 1 . 1 134 134 LEU HD23 H 1 0.77491 0.002 . 1 . . . . . 359 LEU MD2 . 50919 2 108 . 1 . 1 134 134 LEU CD2 C 13 22.16353 0.01 . 1 . . . . . 359 LEU CD2 . 50919 2 109 . 1 . 1 140 140 ALA HB1 H 1 1.19968 0.002 . 1 . . . . . 365 ALA MB . 50919 2 110 . 1 . 1 140 140 ALA HB2 H 1 1.19968 0.002 . 1 . . . . . 365 ALA MB . 50919 2 111 . 1 . 1 140 140 ALA HB3 H 1 1.19968 0.002 . 1 . . . . . 365 ALA MB . 50919 2 112 . 1 . 1 140 140 ALA CB C 13 19.20689 0.01 . 1 . . . . . 365 ALA CB . 50919 2 113 . 1 . 1 149 149 VAL HG21 H 1 0.49447 0.002 . 1 . . . . . 374 VAL MG2 . 50919 2 114 . 1 . 1 149 149 VAL HG22 H 1 0.49447 0.002 . 1 . . . . . 374 VAL MG2 . 50919 2 115 . 1 . 1 149 149 VAL HG23 H 1 0.49447 0.002 . 1 . . . . . 374 VAL MG2 . 50919 2 116 . 1 . 1 149 149 VAL CG2 C 13 20.02797 0.01 . 1 . . . . . 374 VAL CG2 . 50919 2 117 . 1 . 1 151 151 ALA HB1 H 1 1.55124 0.002 . 1 . . . . . 376 ALA MB . 50919 2 118 . 1 . 1 151 151 ALA HB2 H 1 1.55124 0.002 . 1 . . . . . 376 ALA MB . 50919 2 119 . 1 . 1 151 151 ALA HB3 H 1 1.55124 0.002 . 1 . . . . . 376 ALA MB . 50919 2 120 . 1 . 1 151 151 ALA CB C 13 25.00053 0.01 . 1 . . . . . 376 ALA CB . 50919 2 121 . 1 . 1 153 153 VAL HG21 H 1 0.95203 0.002 . 1 . . . . . 378 VAL MG2 . 50919 2 122 . 1 . 1 153 153 VAL HG22 H 1 0.95203 0.002 . 1 . . . . . 378 VAL MG2 . 50919 2 123 . 1 . 1 153 153 VAL HG23 H 1 0.95203 0.002 . 1 . . . . . 378 VAL MG2 . 50919 2 124 . 1 . 1 153 153 VAL CG2 C 13 21.20101 0.01 . 1 . . . . . 378 VAL CG2 . 50919 2 125 . 1 . 1 155 155 ALA HB1 H 1 1.59839 0.002 . 1 . . . . . 380 ALA MB . 50919 2 126 . 1 . 1 155 155 ALA HB2 H 1 1.59839 0.002 . 1 . . . . . 380 ALA MB . 50919 2 127 . 1 . 1 155 155 ALA HB3 H 1 1.59839 0.002 . 1 . . . . . 380 ALA MB . 50919 2 128 . 1 . 1 155 155 ALA CB C 13 21.50516 0.01 . 1 . . . . . 380 ALA CB . 50919 2 129 . 1 . 1 156 156 ALA HB1 H 1 1.42842 0.002 . 1 . . . . . 381 ALA MB . 50919 2 130 . 1 . 1 156 156 ALA HB2 H 1 1.42842 0.002 . 1 . . . . . 381 ALA MB . 50919 2 131 . 1 . 1 156 156 ALA HB3 H 1 1.42842 0.002 . 1 . . . . . 381 ALA MB . 50919 2 132 . 1 . 1 156 156 ALA CB C 13 19.09039 0.01 . 1 . . . . . 381 ALA CB . 50919 2 133 . 1 . 1 157 157 ALA HB1 H 1 1.07218 0.002 . 1 . . . . . 382 ALA MB . 50919 2 134 . 1 . 1 157 157 ALA HB2 H 1 1.07218 0.002 . 1 . . . . . 382 ALA MB . 50919 2 135 . 1 . 1 157 157 ALA HB3 H 1 1.07218 0.002 . 1 . . . . . 382 ALA MB . 50919 2 136 . 1 . 1 157 157 ALA CB C 13 21.38093 0.01 . 1 . . . . . 382 ALA CB . 50919 2 137 . 1 . 1 159 159 LEU HD21 H 1 0.79908 0.002 . 1 . . . . . 384 LEU MD2 . 50919 2 138 . 1 . 1 159 159 LEU HD22 H 1 0.79908 0.002 . 1 . . . . . 384 LEU MD2 . 50919 2 139 . 1 . 1 159 159 LEU HD23 H 1 0.79908 0.002 . 1 . . . . . 384 LEU MD2 . 50919 2 140 . 1 . 1 159 159 LEU CD2 C 13 22.27045 0.01 . 1 . . . . . 384 LEU CD2 . 50919 2 141 . 1 . 1 162 162 VAL HG21 H 1 0.79688 0.002 . 1 . . . . . 387 VAL MG2 . 50919 2 142 . 1 . 1 162 162 VAL HG22 H 1 0.79688 0.002 . 1 . . . . . 387 VAL MG2 . 50919 2 143 . 1 . 1 162 162 VAL HG23 H 1 0.79688 0.002 . 1 . . . . . 387 VAL MG2 . 50919 2 144 . 1 . 1 162 162 VAL CG2 C 13 21.7043 0.01 . 1 . . . . . 387 VAL CG2 . 50919 2 145 . 1 . 1 166 166 VAL HG21 H 1 0.6346 0.002 . 1 . . . . . 391 VAL MG2 . 50919 2 146 . 1 . 1 166 166 VAL HG22 H 1 0.6346 0.002 . 1 . . . . . 391 VAL MG2 . 50919 2 147 . 1 . 1 166 166 VAL HG23 H 1 0.6346 0.002 . 1 . . . . . 391 VAL MG2 . 50919 2 148 . 1 . 1 166 166 VAL CG2 C 13 18.78585 0.01 . 1 . . . . . 391 VAL CG2 . 50919 2 149 . 1 . 1 168 168 ALA HB1 H 1 -0.46386 0.002 . 1 . . . . . 393 ALA MB . 50919 2 150 . 1 . 1 168 168 ALA HB2 H 1 -0.46386 0.002 . 1 . . . . . 393 ALA MB . 50919 2 151 . 1 . 1 168 168 ALA HB3 H 1 -0.46386 0.002 . 1 . . . . . 393 ALA MB . 50919 2 152 . 1 . 1 168 168 ALA CB C 13 19.84651 0.01 . 1 . . . . . 393 ALA CB . 50919 2 153 . 1 . 1 173 173 ILE HD11 H 1 1.27991 0.002 . 1 . . . . . 398 ILE MD . 50919 2 154 . 1 . 1 173 173 ILE HD12 H 1 1.27991 0.002 . 1 . . . . . 398 ILE MD . 50919 2 155 . 1 . 1 173 173 ILE HD13 H 1 1.27991 0.002 . 1 . . . . . 398 ILE MD . 50919 2 156 . 1 . 1 173 173 ILE CD1 C 13 14.66397 0.01 . 1 . . . . . 398 ILE CD1 . 50919 2 157 . 1 . 1 180 180 ILE HD11 H 1 1.12051 0.002 . 1 . . . . . 405 ILE MD . 50919 2 158 . 1 . 1 180 180 ILE HD12 H 1 1.12051 0.002 . 1 . . . . . 405 ILE MD . 50919 2 159 . 1 . 1 180 180 ILE HD13 H 1 1.12051 0.002 . 1 . . . . . 405 ILE MD . 50919 2 160 . 1 . 1 180 180 ILE CD1 C 13 14.66178 0.01 . 1 . . . . . 405 ILE CD1 . 50919 2 161 . 1 . 1 189 189 VAL HG21 H 1 0.54715 0.002 . 1 . . . . . 414 VAL MG2 . 50919 2 162 . 1 . 1 189 189 VAL HG22 H 1 0.54715 0.002 . 1 . . . . . 414 VAL MG2 . 50919 2 163 . 1 . 1 189 189 VAL HG23 H 1 0.54715 0.002 . 1 . . . . . 414 VAL MG2 . 50919 2 164 . 1 . 1 189 189 VAL CG2 C 13 18.94585 0.01 . 1 . . . . . 414 VAL CG2 . 50919 2 165 . 1 . 1 191 191 LEU HD21 H 1 0.805 0.002 . 1 . . . . . 416 LEU MD2 . 50919 2 166 . 1 . 1 191 191 LEU HD22 H 1 0.805 0.002 . 1 . . . . . 416 LEU MD2 . 50919 2 167 . 1 . 1 191 191 LEU HD23 H 1 0.805 0.002 . 1 . . . . . 416 LEU MD2 . 50919 2 168 . 1 . 1 191 191 LEU CD2 C 13 23.53425 0.01 . 1 . . . . . 416 LEU CD2 . 50919 2 169 . 1 . 1 195 195 ILE HD11 H 1 0.83048 0.002 . 1 . . . . . 420 ILE MD . 50919 2 170 . 1 . 1 195 195 ILE HD12 H 1 0.83048 0.002 . 1 . . . . . 420 ILE MD . 50919 2 171 . 1 . 1 195 195 ILE HD13 H 1 0.83048 0.002 . 1 . . . . . 420 ILE MD . 50919 2 172 . 1 . 1 195 195 ILE CD1 C 13 14.13943 0.01 . 1 . . . . . 420 ILE CD1 . 50919 2 173 . 1 . 1 203 203 VAL HG21 H 1 0.97988 0.002 . 1 . . . . . 428 VAL MG2 . 50919 2 174 . 1 . 1 203 203 VAL HG22 H 1 0.97988 0.002 . 1 . . . . . 428 VAL MG2 . 50919 2 175 . 1 . 1 203 203 VAL HG23 H 1 0.97988 0.002 . 1 . . . . . 428 VAL MG2 . 50919 2 176 . 1 . 1 203 203 VAL CG2 C 13 20.75791 0.01 . 1 . . . . . 428 VAL CG2 . 50919 2 177 . 1 . 1 204 204 LEU HD21 H 1 0.8342 0.002 . 1 . . . . . 429 LEU MD2 . 50919 2 178 . 1 . 1 204 204 LEU HD22 H 1 0.8342 0.002 . 1 . . . . . 429 LEU MD2 . 50919 2 179 . 1 . 1 204 204 LEU HD23 H 1 0.8342 0.002 . 1 . . . . . 429 LEU MD2 . 50919 2 180 . 1 . 1 204 204 LEU CD2 C 13 26.67454 0.01 . 1 . . . . . 429 LEU CD2 . 50919 2 181 . 1 . 1 205 205 LEU HD21 H 1 0.81877 0.002 . 1 . . . . . 430 LEU MD2 . 50919 2 182 . 1 . 1 205 205 LEU HD22 H 1 0.81877 0.002 . 1 . . . . . 430 LEU MD2 . 50919 2 183 . 1 . 1 205 205 LEU HD23 H 1 0.81877 0.002 . 1 . . . . . 430 LEU MD2 . 50919 2 184 . 1 . 1 205 205 LEU CD2 C 13 26.97643 0.01 . 1 . . . . . 430 LEU CD2 . 50919 2 185 . 1 . 1 211 211 MET HE1 H 1 -0.14694 0.002 . 1 . . . . . 436 MET ME . 50919 2 186 . 1 . 1 211 211 MET HE2 H 1 -0.14694 0.002 . 1 . . . . . 436 MET ME . 50919 2 187 . 1 . 1 211 211 MET HE3 H 1 -0.14694 0.002 . 1 . . . . . 436 MET ME . 50919 2 188 . 1 . 1 211 211 MET CE C 13 16.27903 0.01 . 1 . . . . . 436 MET CE . 50919 2 189 . 1 . 1 214 214 ILE HD11 H 1 0.82765 0.002 . 1 . . . . . 439 ILE MD . 50919 2 190 . 1 . 1 214 214 ILE HD12 H 1 0.82765 0.002 . 1 . . . . . 439 ILE MD . 50919 2 191 . 1 . 1 214 214 ILE HD13 H 1 0.82765 0.002 . 1 . . . . . 439 ILE MD . 50919 2 192 . 1 . 1 214 214 ILE CD1 C 13 12.72562 0.01 . 1 . . . . . 439 ILE CD1 . 50919 2 193 . 1 . 1 217 217 ALA HB1 H 1 1.42231 0.002 . 1 . . . . . 442 ALA MB . 50919 2 194 . 1 . 1 217 217 ALA HB2 H 1 1.42231 0.002 . 1 . . . . . 442 ALA MB . 50919 2 195 . 1 . 1 217 217 ALA HB3 H 1 1.42231 0.002 . 1 . . . . . 442 ALA MB . 50919 2 196 . 1 . 1 217 217 ALA CB C 13 22.55388 0.01 . 1 . . . . . 442 ALA CB . 50919 2 197 . 1 . 1 219 219 ALA HB1 H 1 1.24906 0.002 . 1 . . . . . 444 ALA MB . 50919 2 198 . 1 . 1 219 219 ALA HB2 H 1 1.24906 0.002 . 1 . . . . . 444 ALA MB . 50919 2 199 . 1 . 1 219 219 ALA HB3 H 1 1.24906 0.002 . 1 . . . . . 444 ALA MB . 50919 2 200 . 1 . 1 219 219 ALA CB C 13 19.35828 0.01 . 1 . . . . . 444 ALA CB . 50919 2 201 . 1 . 1 221 221 ALA HB1 H 1 0.93328 0.002 . 1 . . . . . 446 ALA MB . 50919 2 202 . 1 . 1 221 221 ALA HB2 H 1 0.93328 0.002 . 1 . . . . . 446 ALA MB . 50919 2 203 . 1 . 1 221 221 ALA HB3 H 1 0.93328 0.002 . 1 . . . . . 446 ALA MB . 50919 2 204 . 1 . 1 221 221 ALA CB C 13 18.55926 0.01 . 1 . . . . . 446 ALA CB . 50919 2 205 . 1 . 1 223 223 ALA HB1 H 1 1.11633 0.002 . 1 . . . . . 448 ALA MB . 50919 2 206 . 1 . 1 223 223 ALA HB2 H 1 1.11633 0.002 . 1 . . . . . 448 ALA MB . 50919 2 207 . 1 . 1 223 223 ALA HB3 H 1 1.11633 0.002 . 1 . . . . . 448 ALA MB . 50919 2 208 . 1 . 1 223 223 ALA CB C 13 20.0065 0.01 . 1 . . . . . 448 ALA CB . 50919 2 209 . 1 . 1 224 224 ILE HD11 H 1 0.54561 0.002 . 1 . . . . . 449 ILE MD . 50919 2 210 . 1 . 1 224 224 ILE HD12 H 1 0.54561 0.002 . 1 . . . . . 449 ILE MD . 50919 2 211 . 1 . 1 224 224 ILE HD13 H 1 0.54561 0.002 . 1 . . . . . 449 ILE MD . 50919 2 212 . 1 . 1 224 224 ILE CD1 C 13 13.80513 0.01 . 1 . . . . . 449 ILE CD1 . 50919 2 213 . 1 . 1 227 227 ALA HB1 H 1 2.04194 0.002 . 1 . . . . . 452 ALA MB . 50919 2 214 . 1 . 1 227 227 ALA HB2 H 1 2.04194 0.002 . 1 . . . . . 452 ALA MB . 50919 2 215 . 1 . 1 227 227 ALA HB3 H 1 2.04194 0.002 . 1 . . . . . 452 ALA MB . 50919 2 216 . 1 . 1 227 227 ALA CB C 13 20.05992 0.01 . 1 . . . . . 452 ALA CB . 50919 2 217 . 1 . 1 228 228 LEU HD21 H 1 0.95579 0.002 . 1 . . . . . 453 LEU MD2 . 50919 2 218 . 1 . 1 228 228 LEU HD22 H 1 0.95579 0.002 . 1 . . . . . 453 LEU MD2 . 50919 2 219 . 1 . 1 228 228 LEU HD23 H 1 0.95579 0.002 . 1 . . . . . 453 LEU MD2 . 50919 2 220 . 1 . 1 228 228 LEU CD2 C 13 23.35578 0.01 . 1 . . . . . 453 LEU CD2 . 50919 2 221 . 1 . 1 237 237 ALA HB1 H 1 1.46607 0.002 . 1 . . . . . 462 ALA MB . 50919 2 222 . 1 . 1 237 237 ALA HB2 H 1 1.46607 0.002 . 1 . . . . . 462 ALA MB . 50919 2 223 . 1 . 1 237 237 ALA HB3 H 1 1.46607 0.002 . 1 . . . . . 462 ALA MB . 50919 2 224 . 1 . 1 237 237 ALA CB C 13 18.13746 0.01 . 1 . . . . . 462 ALA CB . 50919 2 225 . 1 . 1 247 247 ALA HB1 H 1 0.7676 0.002 . 1 . . . . . 472 ALA MB . 50919 2 226 . 1 . 1 247 247 ALA HB2 H 1 0.7676 0.002 . 1 . . . . . 472 ALA MB . 50919 2 227 . 1 . 1 247 247 ALA HB3 H 1 0.7676 0.002 . 1 . . . . . 472 ALA MB . 50919 2 228 . 1 . 1 247 247 ALA CB C 13 21.56527 0.01 . 1 . . . . . 472 ALA CB . 50919 2 229 . 1 . 1 248 248 LEU HD21 H 1 -0.60822 0.002 . 1 . . . . . 473 LEU MD2 . 50919 2 230 . 1 . 1 248 248 LEU HD22 H 1 -0.60822 0.002 . 1 . . . . . 473 LEU MD2 . 50919 2 231 . 1 . 1 248 248 LEU HD23 H 1 -0.60822 0.002 . 1 . . . . . 473 LEU MD2 . 50919 2 232 . 1 . 1 248 248 LEU CD2 C 13 23.62493 0.01 . 1 . . . . . 473 LEU CD2 . 50919 2 233 . 1 . 1 249 249 LEU HD21 H 1 0.64743 0.002 . 1 . . . . . 474 LEU MD2 . 50919 2 234 . 1 . 1 249 249 LEU HD22 H 1 0.64743 0.002 . 1 . . . . . 474 LEU MD2 . 50919 2 235 . 1 . 1 249 249 LEU HD23 H 1 0.64743 0.002 . 1 . . . . . 474 LEU MD2 . 50919 2 236 . 1 . 1 249 249 LEU CD2 C 13 25.35191 0.01 . 1 . . . . . 474 LEU CD2 . 50919 2 237 . 1 . 1 250 250 LEU HD21 H 1 0.62712 0.002 . 1 . . . . . 475 LEU MD2 . 50919 2 238 . 1 . 1 250 250 LEU HD22 H 1 0.62712 0.002 . 1 . . . . . 475 LEU MD2 . 50919 2 239 . 1 . 1 250 250 LEU HD23 H 1 0.62712 0.002 . 1 . . . . . 475 LEU MD2 . 50919 2 240 . 1 . 1 250 250 LEU CD2 C 13 25.62377 0.01 . 1 . . . . . 475 LEU CD2 . 50919 2 241 . 1 . 1 266 266 LEU HD21 H 1 0.7924 0.002 . 1 . . . . . 491 LEU MD2 . 50919 2 242 . 1 . 1 266 266 LEU HD22 H 1 0.7924 0.002 . 1 . . . . . 491 LEU MD2 . 50919 2 243 . 1 . 1 266 266 LEU HD23 H 1 0.7924 0.002 . 1 . . . . . 491 LEU MD2 . 50919 2 244 . 1 . 1 266 266 LEU CD2 C 13 26.53638 0.01 . 1 . . . . . 491 LEU CD2 . 50919 2 245 . 1 . 1 272 272 ILE HD11 H 1 0.66019 0.002 . 1 . . . . . 497 ILE MD . 50919 2 246 . 1 . 1 272 272 ILE HD12 H 1 0.66019 0.002 . 1 . . . . . 497 ILE MD . 50919 2 247 . 1 . 1 272 272 ILE HD13 H 1 0.66019 0.002 . 1 . . . . . 497 ILE MD . 50919 2 248 . 1 . 1 272 272 ILE CD1 C 13 12.67508 0.01 . 1 . . . . . 497 ILE CD1 . 50919 2 249 . 1 . 1 274 274 LEU HD21 H 1 -0.18313 0.002 . 1 . . . . . 499 LEU MD2 . 50919 2 250 . 1 . 1 274 274 LEU HD22 H 1 -0.18313 0.002 . 1 . . . . . 499 LEU MD2 . 50919 2 251 . 1 . 1 274 274 LEU HD23 H 1 -0.18313 0.002 . 1 . . . . . 499 LEU MD2 . 50919 2 252 . 1 . 1 274 274 LEU CD2 C 13 26.87036 0.01 . 1 . . . . . 499 LEU CD2 . 50919 2 253 . 1 . 1 282 282 LEU HD21 H 1 0.57988 0.002 . 1 . . . . . 507 LEU MD2 . 50919 2 254 . 1 . 1 282 282 LEU HD22 H 1 0.57988 0.002 . 1 . . . . . 507 LEU MD2 . 50919 2 255 . 1 . 1 282 282 LEU HD23 H 1 0.57988 0.002 . 1 . . . . . 507 LEU MD2 . 50919 2 256 . 1 . 1 282 282 LEU CD2 C 13 26.7676 0.01 . 1 . . . . . 507 LEU CD2 . 50919 2 257 . 1 . 1 289 289 ILE HD11 H 1 0.63005 0.002 . 1 . . . . . 514 ILE MD . 50919 2 258 . 1 . 1 289 289 ILE HD12 H 1 0.63005 0.002 . 1 . . . . . 514 ILE MD . 50919 2 259 . 1 . 1 289 289 ILE HD13 H 1 0.63005 0.002 . 1 . . . . . 514 ILE MD . 50919 2 260 . 1 . 1 289 289 ILE CD1 C 13 12.62757 0.01 . 1 . . . . . 514 ILE CD1 . 50919 2 261 . 1 . 1 292 292 VAL HG21 H 1 0.6224 0.002 . 1 . . . . . 517 VAL MG2 . 50919 2 262 . 1 . 1 292 292 VAL HG22 H 1 0.6224 0.002 . 1 . . . . . 517 VAL MG2 . 50919 2 263 . 1 . 1 292 292 VAL HG23 H 1 0.6224 0.002 . 1 . . . . . 517 VAL MG2 . 50919 2 264 . 1 . 1 292 292 VAL CG2 C 13 21.88549 0.01 . 1 . . . . . 517 VAL CG2 . 50919 2 265 . 1 . 1 293 293 VAL HG21 H 1 0.77634 0.002 . 1 . . . . . 518 VAL MG2 . 50919 2 266 . 1 . 1 293 293 VAL HG22 H 1 0.77634 0.002 . 1 . . . . . 518 VAL MG2 . 50919 2 267 . 1 . 1 293 293 VAL HG23 H 1 0.77634 0.002 . 1 . . . . . 518 VAL MG2 . 50919 2 268 . 1 . 1 293 293 VAL CG2 C 13 20.70217 0.01 . 1 . . . . . 518 VAL CG2 . 50919 2 269 . 1 . 1 296 296 VAL HG21 H 1 0.29173 0.002 . 1 . . . . . 521 VAL MG2 . 50919 2 270 . 1 . 1 296 296 VAL HG22 H 1 0.29173 0.002 . 1 . . . . . 521 VAL MG2 . 50919 2 271 . 1 . 1 296 296 VAL HG23 H 1 0.29173 0.002 . 1 . . . . . 521 VAL MG2 . 50919 2 272 . 1 . 1 296 296 VAL CG2 C 13 17.14183 0.01 . 1 . . . . . 521 VAL CG2 . 50919 2 273 . 1 . 1 305 305 VAL HG21 H 1 1.19804 0.002 . 1 . . . . . 530 VAL MG2 . 50919 2 274 . 1 . 1 305 305 VAL HG22 H 1 1.19804 0.002 . 1 . . . . . 530 VAL MG2 . 50919 2 275 . 1 . 1 305 305 VAL HG23 H 1 1.19804 0.002 . 1 . . . . . 530 VAL MG2 . 50919 2 276 . 1 . 1 305 305 VAL CG2 C 13 21.39881 0.01 . 1 . . . . . 530 VAL CG2 . 50919 2 stop_ save_