data_53403 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53403 _Entry.Title ; Methyl assignments of the Fc fragment of human IgG1 (fucosylated, non-galactosylated; FG0 glycoform) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-23 _Entry.Accession_date 2025-10-23 _Entry.Last_release_date 2025-10-24 _Entry.Original_release_date 2025-10-24 _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 1 _Entry.Generated_software_label $software_1 _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 Saeko Yanaka . . . . 53403 2 Yuuki Koseki . . . . 53403 3 Yohei Miyanoiri . . . . 53403 4 Toshio Yamazaki . . . . 53403 5 Tsutomu Terauchi . . . . 53403 6 Daichi Kaneko . . . . 53403 7 Yukiko Isono . . . . 53403 8 Kohei Tomita . . . . 53403 9 Sachiko Kondo . . . . 53403 10 Masayoshi Onitsuka . . . . 53403 11 Maho Yagi-Utsumi . . . . 53403 12 Hirokazu Yagi . . . . 53403 13 Akiko Ishii-Watabe . . . . 53403 14 Koichi Kato . . . . 53403 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53403 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 108 53403 '1H chemical shifts' 316 53403 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-02-14 . original BMRB . 53403 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53403 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41670215 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Unlabeled NMR Approach with Site-Specific Methyl Assignments for Structural Evaluation of the IgG1 Fc Region ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year 2026 _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 Saeko Yanaka . . . . 53403 1 2 Yuuki Koseki . . . . 53403 1 3 Yohei Miyanoiri . . . . 53403 1 4 Toshio Yamazaki . . . . 53403 1 5 Tsutomu Terauchi . . . . 53403 1 6 Daichi Kaneko . . . . 53403 1 7 Yukiko Isono . . . . 53403 1 8 Kohei Tomita . . . . 53403 1 9 Sachiko Kondo . . . . 53403 1 10 Masayoshi Onitsuka . . . . 53403 1 11 Maho Yagi-Utsumi . . . . 53403 1 12 Hirokazu Yagi . . . . 53403 1 13 Akiko Ishii-Watabe . . . . 53403 1 14 Koichi Kato . . . . 53403 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53403 _Assembly.ID 1 _Assembly.Name 'Fc fragment of human immunoglobulin G1 glycoprotein fucosylated, non-galactosylated (FG0) glycoform' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'Fc fragment of human immunoglobulin G1 glycoprotein fucosylated, non-galactosylated (FG0) glycoform' 1 $entity_1 . . yes native no no . . . 53403 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53403 _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 ; TCPPCPAPELLGGPSVFLFK PKPKDTLMISRTPEVTCVVV DVSHEDPEVKFNWYVDGVEV HNAKTKPREEQYNSTYRVVS VLTVLHQDWLNGKEYKCKVS NKALPAPIEKTISKAKGQPR EPQVYTLPPSRDELTKNQVS LTCLVKGFYPSDIAVEWESN GQPENNYKTTPPVLDSDGSF FLYSKLTVDKSRWQQGNVFS CSVMHEALHNHYTQKSLSLS PGKXXXXXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 231 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 'Glycan residues exist in the molecule' _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 1 225 THR . 53403 1 2 226 CYS . 53403 1 3 227 PRO . 53403 1 4 228 PRO . 53403 1 5 229 CYS . 53403 1 6 230 PRO . 53403 1 7 231 ALA . 53403 1 8 232 PRO . 53403 1 9 233 GLU . 53403 1 10 234 LEU . 53403 1 11 235 LEU . 53403 1 12 236 GLY . 53403 1 13 237 GLY . 53403 1 14 238 PRO . 53403 1 15 239 SER . 53403 1 16 240 VAL . 53403 1 17 241 PHE . 53403 1 18 242 LEU . 53403 1 19 243 PHE . 53403 1 20 244 LYS . 53403 1 21 245 PRO . 53403 1 22 246 LYS . 53403 1 23 247 PRO . 53403 1 24 248 LYS . 53403 1 25 249 ASP . 53403 1 26 250 THR . 53403 1 27 251 LEU . 53403 1 28 252 MET . 53403 1 29 253 ILE . 53403 1 30 254 SER . 53403 1 31 255 ARG . 53403 1 32 256 THR . 53403 1 33 257 PRO . 53403 1 34 258 GLU . 53403 1 35 259 VAL . 53403 1 36 260 THR . 53403 1 37 261 CYS . 53403 1 38 262 VAL . 53403 1 39 263 VAL . 53403 1 40 264 VAL . 53403 1 41 265 ASP . 53403 1 42 266 VAL . 53403 1 43 267 SER . 53403 1 44 268 HIS . 53403 1 45 269 GLU . 53403 1 46 270 ASP . 53403 1 47 271 PRO . 53403 1 48 272 GLU . 53403 1 49 273 VAL . 53403 1 50 274 LYS . 53403 1 51 275 PHE . 53403 1 52 276 ASN . 53403 1 53 277 TRP . 53403 1 54 278 TYR . 53403 1 55 279 VAL . 53403 1 56 280 ASP . 53403 1 57 281 GLY . 53403 1 58 282 VAL . 53403 1 59 283 GLU . 53403 1 60 284 VAL . 53403 1 61 285 HIS . 53403 1 62 286 ASN . 53403 1 63 287 ALA . 53403 1 64 288 LYS . 53403 1 65 289 THR . 53403 1 66 290 LYS . 53403 1 67 291 PRO . 53403 1 68 292 ARG . 53403 1 69 293 GLU . 53403 1 70 294 GLU . 53403 1 71 295 GLN . 53403 1 72 296 TYR . 53403 1 73 297 ASN . 53403 1 74 298 SER . 53403 1 75 299 THR . 53403 1 76 300 TYR . 53403 1 77 301 ARG . 53403 1 78 302 VAL . 53403 1 79 303 VAL . 53403 1 80 304 SER . 53403 1 81 305 VAL . 53403 1 82 306 LEU . 53403 1 83 307 THR . 53403 1 84 308 VAL . 53403 1 85 309 LEU . 53403 1 86 310 HIS . 53403 1 87 311 GLN . 53403 1 88 312 ASP . 53403 1 89 313 TRP . 53403 1 90 314 LEU . 53403 1 91 315 ASN . 53403 1 92 316 GLY . 53403 1 93 317 LYS . 53403 1 94 318 GLU . 53403 1 95 319 TYR . 53403 1 96 320 LYS . 53403 1 97 321 CYS . 53403 1 98 322 LYS . 53403 1 99 323 VAL . 53403 1 100 324 SER . 53403 1 101 325 ASN . 53403 1 102 326 LYS . 53403 1 103 327 ALA . 53403 1 104 328 LEU . 53403 1 105 329 PRO . 53403 1 106 330 ALA . 53403 1 107 331 PRO . 53403 1 108 332 ILE . 53403 1 109 333 GLU . 53403 1 110 334 LYS . 53403 1 111 335 THR . 53403 1 112 336 ILE . 53403 1 113 337 SER . 53403 1 114 338 LYS . 53403 1 115 339 ALA . 53403 1 116 340 LYS . 53403 1 117 341 GLY . 53403 1 118 342 GLN . 53403 1 119 343 PRO . 53403 1 120 344 ARG . 53403 1 121 345 GLU . 53403 1 122 346 PRO . 53403 1 123 347 GLN . 53403 1 124 348 VAL . 53403 1 125 349 TYR . 53403 1 126 350 THR . 53403 1 127 351 LEU . 53403 1 128 352 PRO . 53403 1 129 353 PRO . 53403 1 130 354 SER . 53403 1 131 355 ARG . 53403 1 132 356 ASP . 53403 1 133 357 GLU . 53403 1 134 358 LEU . 53403 1 135 359 THR . 53403 1 136 360 LYS . 53403 1 137 361 ASN . 53403 1 138 362 GLN . 53403 1 139 363 VAL . 53403 1 140 364 SER . 53403 1 141 365 LEU . 53403 1 142 366 THR . 53403 1 143 367 CYS . 53403 1 144 368 LEU . 53403 1 145 369 VAL . 53403 1 146 370 LYS . 53403 1 147 371 GLY . 53403 1 148 372 PHE . 53403 1 149 373 TYR . 53403 1 150 374 PRO . 53403 1 151 375 SER . 53403 1 152 376 ASP . 53403 1 153 377 ILE . 53403 1 154 378 ALA . 53403 1 155 379 VAL . 53403 1 156 380 GLU . 53403 1 157 381 TRP . 53403 1 158 382 GLU . 53403 1 159 383 SER . 53403 1 160 384 ASN . 53403 1 161 385 GLY . 53403 1 162 386 GLN . 53403 1 163 387 PRO . 53403 1 164 388 GLU . 53403 1 165 389 ASN . 53403 1 166 390 ASN . 53403 1 167 391 TYR . 53403 1 168 392 LYS . 53403 1 169 393 THR . 53403 1 170 394 THR . 53403 1 171 395 PRO . 53403 1 172 396 PRO . 53403 1 173 397 VAL . 53403 1 174 398 LEU . 53403 1 175 399 ASP . 53403 1 176 400 SER . 53403 1 177 401 ASP . 53403 1 178 402 GLY . 53403 1 179 403 SER . 53403 1 180 404 PHE . 53403 1 181 405 PHE . 53403 1 182 406 LEU . 53403 1 183 407 TYR . 53403 1 184 408 SER . 53403 1 185 409 LYS . 53403 1 186 410 LEU . 53403 1 187 411 THR . 53403 1 188 412 VAL . 53403 1 189 413 ASP . 53403 1 190 414 LYS . 53403 1 191 415 SER . 53403 1 192 416 ARG . 53403 1 193 417 TRP . 53403 1 194 418 GLN . 53403 1 195 419 GLN . 53403 1 196 420 GLY . 53403 1 197 421 ASN . 53403 1 198 422 VAL . 53403 1 199 423 PHE . 53403 1 200 424 SER . 53403 1 201 425 CYS . 53403 1 202 426 SER . 53403 1 203 427 VAL . 53403 1 204 428 MET . 53403 1 205 429 HIS . 53403 1 206 430 GLU . 53403 1 207 431 ALA . 53403 1 208 432 LEU . 53403 1 209 433 HIS . 53403 1 210 434 ASN . 53403 1 211 435 HIS . 53403 1 212 436 TYR . 53403 1 213 437 THR . 53403 1 214 438 GLN . 53403 1 215 439 LYS . 53403 1 216 440 SER . 53403 1 217 441 LEU . 53403 1 218 442 SER . 53403 1 219 443 LEU . 53403 1 220 444 SER . 53403 1 221 445 PRO . 53403 1 222 446 GLY . 53403 1 223 447 LYS . 53403 1 224 448 GN1 . 53403 1 225 449 GN2 . 53403 1 226 450 GN3 . 53403 1 227 451 GN4 . 53403 1 228 452 GN5 . 53403 1 229 453 GN6 . 53403 1 230 454 GN7 . 53403 1 231 455 GN8 . 53403 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 . THR 1 1 53403 1 . CYS 2 2 53403 1 . PRO 3 3 53403 1 . PRO 4 4 53403 1 . CYS 5 5 53403 1 . PRO 6 6 53403 1 . ALA 7 7 53403 1 . PRO 8 8 53403 1 . GLU 9 9 53403 1 . LEU 10 10 53403 1 . LEU 11 11 53403 1 . GLY 12 12 53403 1 . GLY 13 13 53403 1 . PRO 14 14 53403 1 . SER 15 15 53403 1 . VAL 16 16 53403 1 . PHE 17 17 53403 1 . LEU 18 18 53403 1 . PHE 19 19 53403 1 . LYS 20 20 53403 1 . PRO 21 21 53403 1 . LYS 22 22 53403 1 . PRO 23 23 53403 1 . LYS 24 24 53403 1 . ASP 25 25 53403 1 . THR 26 26 53403 1 . LEU 27 27 53403 1 . MET 28 28 53403 1 . ILE 29 29 53403 1 . SER 30 30 53403 1 . ARG 31 31 53403 1 . THR 32 32 53403 1 . PRO 33 33 53403 1 . GLU 34 34 53403 1 . VAL 35 35 53403 1 . THR 36 36 53403 1 . CYS 37 37 53403 1 . VAL 38 38 53403 1 . VAL 39 39 53403 1 . VAL 40 40 53403 1 . ASP 41 41 53403 1 . VAL 42 42 53403 1 . SER 43 43 53403 1 . HIS 44 44 53403 1 . GLU 45 45 53403 1 . ASP 46 46 53403 1 . PRO 47 47 53403 1 . GLU 48 48 53403 1 . VAL 49 49 53403 1 . LYS 50 50 53403 1 . PHE 51 51 53403 1 . ASN 52 52 53403 1 . TRP 53 53 53403 1 . TYR 54 54 53403 1 . VAL 55 55 53403 1 . ASP 56 56 53403 1 . GLY 57 57 53403 1 . VAL 58 58 53403 1 . GLU 59 59 53403 1 . VAL 60 60 53403 1 . HIS 61 61 53403 1 . ASN 62 62 53403 1 . ALA 63 63 53403 1 . LYS 64 64 53403 1 . THR 65 65 53403 1 . LYS 66 66 53403 1 . PRO 67 67 53403 1 . ARG 68 68 53403 1 . GLU 69 69 53403 1 . GLU 70 70 53403 1 . GLN 71 71 53403 1 . TYR 72 72 53403 1 . ASN 73 73 53403 1 . SER 74 74 53403 1 . THR 75 75 53403 1 . TYR 76 76 53403 1 . ARG 77 77 53403 1 . VAL 78 78 53403 1 . VAL 79 79 53403 1 . SER 80 80 53403 1 . VAL 81 81 53403 1 . LEU 82 82 53403 1 . THR 83 83 53403 1 . VAL 84 84 53403 1 . LEU 85 85 53403 1 . HIS 86 86 53403 1 . GLN 87 87 53403 1 . ASP 88 88 53403 1 . TRP 89 89 53403 1 . LEU 90 90 53403 1 . ASN 91 91 53403 1 . GLY 92 92 53403 1 . LYS 93 93 53403 1 . GLU 94 94 53403 1 . TYR 95 95 53403 1 . LYS 96 96 53403 1 . CYS 97 97 53403 1 . LYS 98 98 53403 1 . VAL 99 99 53403 1 . SER 100 100 53403 1 . ASN 101 101 53403 1 . LYS 102 102 53403 1 . ALA 103 103 53403 1 . LEU 104 104 53403 1 . PRO 105 105 53403 1 . ALA 106 106 53403 1 . PRO 107 107 53403 1 . ILE 108 108 53403 1 . GLU 109 109 53403 1 . LYS 110 110 53403 1 . THR 111 111 53403 1 . ILE 112 112 53403 1 . SER 113 113 53403 1 . LYS 114 114 53403 1 . ALA 115 115 53403 1 . LYS 116 116 53403 1 . GLY 117 117 53403 1 . GLN 118 118 53403 1 . PRO 119 119 53403 1 . ARG 120 120 53403 1 . GLU 121 121 53403 1 . PRO 122 122 53403 1 . GLN 123 123 53403 1 . VAL 124 124 53403 1 . TYR 125 125 53403 1 . THR 126 126 53403 1 . LEU 127 127 53403 1 . PRO 128 128 53403 1 . PRO 129 129 53403 1 . SER 130 130 53403 1 . ARG 131 131 53403 1 . ASP 132 132 53403 1 . GLU 133 133 53403 1 . LEU 134 134 53403 1 . THR 135 135 53403 1 . LYS 136 136 53403 1 . ASN 137 137 53403 1 . GLN 138 138 53403 1 . VAL 139 139 53403 1 . SER 140 140 53403 1 . LEU 141 141 53403 1 . THR 142 142 53403 1 . CYS 143 143 53403 1 . LEU 144 144 53403 1 . VAL 145 145 53403 1 . LYS 146 146 53403 1 . GLY 147 147 53403 1 . PHE 148 148 53403 1 . TYR 149 149 53403 1 . PRO 150 150 53403 1 . SER 151 151 53403 1 . ASP 152 152 53403 1 . ILE 153 153 53403 1 . ALA 154 154 53403 1 . VAL 155 155 53403 1 . GLU 156 156 53403 1 . TRP 157 157 53403 1 . GLU 158 158 53403 1 . SER 159 159 53403 1 . ASN 160 160 53403 1 . GLY 161 161 53403 1 . GLN 162 162 53403 1 . PRO 163 163 53403 1 . GLU 164 164 53403 1 . ASN 165 165 53403 1 . ASN 166 166 53403 1 . TYR 167 167 53403 1 . LYS 168 168 53403 1 . THR 169 169 53403 1 . THR 170 170 53403 1 . PRO 171 171 53403 1 . PRO 172 172 53403 1 . VAL 173 173 53403 1 . LEU 174 174 53403 1 . ASP 175 175 53403 1 . SER 176 176 53403 1 . ASP 177 177 53403 1 . GLY 178 178 53403 1 . SER 179 179 53403 1 . PHE 180 180 53403 1 . PHE 181 181 53403 1 . LEU 182 182 53403 1 . TYR 183 183 53403 1 . SER 184 184 53403 1 . LYS 185 185 53403 1 . LEU 186 186 53403 1 . THR 187 187 53403 1 . VAL 188 188 53403 1 . ASP 189 189 53403 1 . LYS 190 190 53403 1 . SER 191 191 53403 1 . ARG 192 192 53403 1 . TRP 193 193 53403 1 . GLN 194 194 53403 1 . GLN 195 195 53403 1 . GLY 196 196 53403 1 . ASN 197 197 53403 1 . VAL 198 198 53403 1 . PHE 199 199 53403 1 . SER 200 200 53403 1 . CYS 201 201 53403 1 . SER 202 202 53403 1 . VAL 203 203 53403 1 . MET 204 204 53403 1 . HIS 205 205 53403 1 . GLU 206 206 53403 1 . ALA 207 207 53403 1 . LEU 208 208 53403 1 . HIS 209 209 53403 1 . ASN 210 210 53403 1 . HIS 211 211 53403 1 . TYR 212 212 53403 1 . THR 213 213 53403 1 . GLN 214 214 53403 1 . LYS 215 215 53403 1 . SER 216 216 53403 1 . LEU 217 217 53403 1 . SER 218 218 53403 1 . LEU 219 219 53403 1 . SER 220 220 53403 1 . PRO 221 221 53403 1 . GLY 222 222 53403 1 . LYS 223 223 53403 1 . GN1 224 224 53403 1 . GN2 225 225 53403 1 . GN3 226 226 53403 1 . GN4 227 227 53403 1 . GN5 228 228 53403 1 . GN6 229 229 53403 1 . GN7 230 230 53403 1 . GN8 231 231 53403 1 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 53403 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 53403 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 53403 _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' 'Cricetulus griseus' . . . Cricetulus griseus . . . none . . none . . . 53403 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53403 _Sample.ID 1 _Sample.Name 'Fc fragment of human immunoglobulin G1 glycoprotein fucosylated, non-galactosylated (FG0) glycoform' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'Fc fragment of human immunoglobulin G1 glycoprotein fucosylated, non-galactosylated (FG0) glycoform' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 20 . . mg/mL . . . . 53403 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 53403 1 3 'sodium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 53403 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53403 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 53403 1 temperature 315 . K 53403 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53403 _Software.ID 1 _Software.Type . _Software.Name 'TOPSPIN, POKY' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53403 1 collection . 53403 1 'data analysis' . 53403 1 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 53403 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AVANCE NEO 800, AVANCE III 950' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO, AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '800, 950' 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 53403 _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 . . . . . . . . . . . . . . . . . 53403 1 2 '3D HCCH-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53403 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53403 1 4 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53403 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53403 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 53403 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 na 'methyl carbons' . . . . ppm -2.214 external direct 1 . . . . . 53403 1 H 1 DSS 'methyl protons' . . . . ppm 0.117 external direct 1 . . . . . 53403 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 53403 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Methyl assignments of the Fc fragment of human IgG1 (fucosylated, non-galactosylated; FG0 glycoform)' _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 2 '3D HCCH-COSY' . . . 53403 1 3 '3D 1H-15N TOCSY' . . . 53403 1 4 '3D 1H-13C NOESY' . . . 53403 1 5 '3D 1H-15N NOESY' . . . 53403 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 . . 53403 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 1 1 THR HG21 H 1 1.2565 . . . . . . . . 225 THR MG . 53403 1 2 . 1 . 1 1 1 THR HG22 H 1 1.2565 . . . . . . . . 225 THR MG . 53403 1 3 . 1 . 1 1 1 THR HG23 H 1 1.2565 . . . . . . . . 225 THR MG . 53403 1 4 . 1 . 1 1 1 THR CG2 C 13 21.0162 . . . . . . . . 225 THR CG2 . 53403 1 5 . 1 . 1 7 7 ALA HB1 H 1 1.4384 . . . . . . . . 231 ALA MB . 53403 1 6 . 1 . 1 7 7 ALA HB2 H 1 1.4384 . . . . . . . . 231 ALA MB . 53403 1 7 . 1 . 1 7 7 ALA HB3 H 1 1.4384 . . . . . . . . 231 ALA MB . 53403 1 8 . 1 . 1 7 7 ALA CB C 13 17.774 . . . . . . . . 231 ALA CB . 53403 1 9 . 1 . 1 10 10 LEU HD11 H 1 0.9808 . . . . . . . . 234 LEU MD1 . 53403 1 10 . 1 . 1 10 10 LEU HD12 H 1 0.9808 . . . . . . . . 234 LEU MD1 . 53403 1 11 . 1 . 1 10 10 LEU HD13 H 1 0.9808 . . . . . . . . 234 LEU MD1 . 53403 1 12 . 1 . 1 10 10 LEU HD21 H 1 0.9163 . . . . . . . . 234 LEU MD2 . 53403 1 13 . 1 . 1 10 10 LEU HD22 H 1 0.9163 . . . . . . . . 234 LEU MD2 . 53403 1 14 . 1 . 1 10 10 LEU HD23 H 1 0.9163 . . . . . . . . 234 LEU MD2 . 53403 1 15 . 1 . 1 10 10 LEU CD1 C 13 24.8054 . . . . . . . . 234 LEU CD1 . 53403 1 16 . 1 . 1 10 10 LEU CD2 C 13 23.4382 . . . . . . . . 234 LEU CD2 . 53403 1 17 . 1 . 1 11 11 LEU HD11 H 1 0.9808 . . . . . . . . 235 LEU MD1 . 53403 1 18 . 1 . 1 11 11 LEU HD12 H 1 0.9808 . . . . . . . . 235 LEU MD1 . 53403 1 19 . 1 . 1 11 11 LEU HD13 H 1 0.9808 . . . . . . . . 235 LEU MD1 . 53403 1 20 . 1 . 1 11 11 LEU HD21 H 1 0.928 . . . . . . . . 235 LEU MD2 . 53403 1 21 . 1 . 1 11 11 LEU HD22 H 1 0.928 . . . . . . . . 235 LEU MD2 . 53403 1 22 . 1 . 1 11 11 LEU HD23 H 1 0.928 . . . . . . . . 235 LEU MD2 . 53403 1 23 . 1 . 1 11 11 LEU CD1 C 13 24.8054 . . . . . . . . 235 LEU CD1 . 53403 1 24 . 1 . 1 11 11 LEU CD2 C 13 23.321 . . . . . . . . 235 LEU CD2 . 53403 1 25 . 1 . 1 16 16 VAL HG11 H 1 0.7628 . . . . . . . . 240 VAL MG1 . 53403 1 26 . 1 . 1 16 16 VAL HG12 H 1 0.7628 . . . . . . . . 240 VAL MG1 . 53403 1 27 . 1 . 1 16 16 VAL HG13 H 1 0.7628 . . . . . . . . 240 VAL MG1 . 53403 1 28 . 1 . 1 16 16 VAL HG21 H 1 0.8048 . . . . . . . . 240 VAL MG2 . 53403 1 29 . 1 . 1 16 16 VAL HG22 H 1 0.8048 . . . . . . . . 240 VAL MG2 . 53403 1 30 . 1 . 1 16 16 VAL HG23 H 1 0.8048 . . . . . . . . 240 VAL MG2 . 53403 1 31 . 1 . 1 16 16 VAL CG1 C 13 21.5132 . . . . . . . . 240 VAL CG1 . 53403 1 32 . 1 . 1 16 16 VAL CG2 C 13 22.3835 . . . . . . . . 240 VAL CG2 . 53403 1 33 . 1 . 1 18 18 LEU HD11 H 1 1.0599 . . . . . . . . 242 LEU MD1 . 53403 1 34 . 1 . 1 18 18 LEU HD12 H 1 1.0599 . . . . . . . . 242 LEU MD1 . 53403 1 35 . 1 . 1 18 18 LEU HD13 H 1 1.0599 . . . . . . . . 242 LEU MD1 . 53403 1 36 . 1 . 1 18 18 LEU HD21 H 1 0.8811 . . . . . . . . 242 LEU MD2 . 53403 1 37 . 1 . 1 18 18 LEU HD22 H 1 0.8811 . . . . . . . . 242 LEU MD2 . 53403 1 38 . 1 . 1 18 18 LEU HD23 H 1 0.8811 . . . . . . . . 242 LEU MD2 . 53403 1 39 . 1 . 1 18 18 LEU CD1 C 13 24.5751 . . . . . . . . 242 LEU CD1 . 53403 1 40 . 1 . 1 18 18 LEU CD2 C 13 27.4226 . . . . . . . . 242 LEU CD2 . 53403 1 41 . 1 . 1 26 26 THR HG21 H 1 1.2565 . . . . . . . . 250 THR MG . 53403 1 42 . 1 . 1 26 26 THR HG22 H 1 1.2565 . . . . . . . . 250 THR MG . 53403 1 43 . 1 . 1 26 26 THR HG23 H 1 1.2565 . . . . . . . . 250 THR MG . 53403 1 44 . 1 . 1 26 26 THR CG2 C 13 21.3287 . . . . . . . . 250 THR CG2 . 53403 1 45 . 1 . 1 27 27 LEU HD11 H 1 0.5408 . . . . . . . . 251 LEU MD1 . 53403 1 46 . 1 . 1 27 27 LEU HD12 H 1 0.5408 . . . . . . . . 251 LEU MD1 . 53403 1 47 . 1 . 1 27 27 LEU HD13 H 1 0.5408 . . . . . . . . 251 LEU MD1 . 53403 1 48 . 1 . 1 27 27 LEU HD21 H 1 0.1713 . . . . . . . . 251 LEU MD2 . 53403 1 49 . 1 . 1 27 27 LEU HD22 H 1 0.1713 . . . . . . . . 251 LEU MD2 . 53403 1 50 . 1 . 1 27 27 LEU HD23 H 1 0.1713 . . . . . . . . 251 LEU MD2 . 53403 1 51 . 1 . 1 27 27 LEU CD1 C 13 26.1726 . . . . . . . . 251 LEU CD1 . 53403 1 52 . 1 . 1 27 27 LEU CD2 C 13 20.3131 . . . . . . . . 251 LEU CD2 . 53403 1 53 . 1 . 1 28 28 MET HE1 H 1 2.0485 . . . . . . . . 252 MET ME . 53403 1 54 . 1 . 1 28 28 MET HE2 H 1 2.0485 . . . . . . . . 252 MET ME . 53403 1 55 . 1 . 1 28 28 MET HE3 H 1 2.0485 . . . . . . . . 252 MET ME . 53403 1 56 . 1 . 1 28 28 MET CE C 13 17.0318 . . . . . . . . 252 MET CE . 53403 1 57 . 1 . 1 29 29 ILE HG21 H 1 0.6172 . . . . . . . . 253 ILE MG . 53403 1 58 . 1 . 1 29 29 ILE HG22 H 1 0.6172 . . . . . . . . 253 ILE MG . 53403 1 59 . 1 . 1 29 29 ILE HG23 H 1 0.6172 . . . . . . . . 253 ILE MG . 53403 1 60 . 1 . 1 29 29 ILE HD11 H 1 0.8048 . . . . . . . . 253 ILE MD . 53403 1 61 . 1 . 1 29 29 ILE HD12 H 1 0.8048 . . . . . . . . 253 ILE MD . 53403 1 62 . 1 . 1 29 29 ILE HD13 H 1 0.8048 . . . . . . . . 253 ILE MD . 53403 1 63 . 1 . 1 29 29 ILE CG2 C 13 14.962 . . . . . . . . 253 ILE CG2 . 53403 1 64 . 1 . 1 29 29 ILE CD1 C 13 17.6568 . . . . . . . . 253 ILE CD1 . 53403 1 65 . 1 . 1 32 32 THR HG21 H 1 1.1803 . . . . . . . . 256 THR MG . 53403 1 66 . 1 . 1 32 32 THR HG22 H 1 1.1803 . . . . . . . . 256 THR MG . 53403 1 67 . 1 . 1 32 32 THR HG23 H 1 1.1803 . . . . . . . . 256 THR MG . 53403 1 68 . 1 . 1 32 32 THR CG2 C 13 21.6022 . . . . . . . . 256 THR CG2 . 53403 1 69 . 1 . 1 35 35 VAL HG11 H 1 0.975 . . . . . . . . 259 VAL MG1 . 53403 1 70 . 1 . 1 35 35 VAL HG12 H 1 0.975 . . . . . . . . 259 VAL MG1 . 53403 1 71 . 1 . 1 35 35 VAL HG13 H 1 0.975 . . . . . . . . 259 VAL MG1 . 53403 1 72 . 1 . 1 35 35 VAL HG21 H 1 0.5232 . . . . . . . . 259 VAL MG2 . 53403 1 73 . 1 . 1 35 35 VAL HG22 H 1 0.5232 . . . . . . . . 259 VAL MG2 . 53403 1 74 . 1 . 1 35 35 VAL HG23 H 1 0.5232 . . . . . . . . 259 VAL MG2 . 53403 1 75 . 1 . 1 35 35 VAL CG1 C 13 22.8131 . . . . . . . . 259 VAL CG1 . 53403 1 76 . 1 . 1 35 35 VAL CG2 C 13 21.8756 . . . . . . . . 259 VAL CG2 . 53403 1 77 . 1 . 1 36 36 THR HG21 H 1 0.7638 . . . . . . . . 260 THR MG . 53403 1 78 . 1 . 1 36 36 THR HG22 H 1 0.7638 . . . . . . . . 260 THR MG . 53403 1 79 . 1 . 1 36 36 THR HG23 H 1 0.7638 . . . . . . . . 260 THR MG . 53403 1 80 . 1 . 1 36 36 THR CG2 C 13 22.735 . . . . . . . . 260 THR CG2 . 53403 1 81 . 1 . 1 38 38 VAL HG11 H 1 1.1685 . . . . . . . . 262 VAL MG1 . 53403 1 82 . 1 . 1 38 38 VAL HG12 H 1 1.1685 . . . . . . . . 262 VAL MG1 . 53403 1 83 . 1 . 1 38 38 VAL HG13 H 1 1.1685 . . . . . . . . 262 VAL MG1 . 53403 1 84 . 1 . 1 38 38 VAL HG21 H 1 1.2917 . . . . . . . . 262 VAL MG2 . 53403 1 85 . 1 . 1 38 38 VAL HG22 H 1 1.2917 . . . . . . . . 262 VAL MG2 . 53403 1 86 . 1 . 1 38 38 VAL HG23 H 1 1.2917 . . . . . . . . 262 VAL MG2 . 53403 1 87 . 1 . 1 38 38 VAL CG1 C 13 21.3678 . . . . . . . . 262 VAL CG1 . 53403 1 88 . 1 . 1 38 38 VAL CG2 C 13 22.1881 . . . . . . . . 262 VAL CG2 . 53403 1 89 . 1 . 1 39 39 VAL HG11 H 1 0.928 . . . . . . . . 263 VAL MG1 . 53403 1 90 . 1 . 1 39 39 VAL HG12 H 1 0.928 . . . . . . . . 263 VAL MG1 . 53403 1 91 . 1 . 1 39 39 VAL HG13 H 1 0.928 . . . . . . . . 263 VAL MG1 . 53403 1 92 . 1 . 1 39 39 VAL HG21 H 1 1.0478 . . . . . . . . 263 VAL MG2 . 53403 1 93 . 1 . 1 39 39 VAL HG22 H 1 1.0478 . . . . . . . . 263 VAL MG2 . 53403 1 94 . 1 . 1 39 39 VAL HG23 H 1 1.0478 . . . . . . . . 263 VAL MG2 . 53403 1 95 . 1 . 1 39 39 VAL CG1 C 13 21.9928 . . . . . . . . 263 VAL CG1 . 53403 1 96 . 1 . 1 39 39 VAL CG2 C 13 23.5612 . . . . . . . . 263 VAL CG2 . 53403 1 97 . 1 . 1 40 40 VAL HG11 H 1 1.2331 . . . . . . . . 264 VAL MG1 . 53403 1 98 . 1 . 1 40 40 VAL HG12 H 1 1.2331 . . . . . . . . 264 VAL MG1 . 53403 1 99 . 1 . 1 40 40 VAL HG13 H 1 1.2331 . . . . . . . . 264 VAL MG1 . 53403 1 100 . 1 . 1 40 40 VAL HG21 H 1 1.1803 . . . . . . . . 264 VAL MG2 . 53403 1 101 . 1 . 1 40 40 VAL HG22 H 1 1.1803 . . . . . . . . 264 VAL MG2 . 53403 1 102 . 1 . 1 40 40 VAL HG23 H 1 1.1803 . . . . . . . . 264 VAL MG2 . 53403 1 103 . 1 . 1 40 40 VAL CG1 C 13 22.2663 . . . . . . . . 264 VAL CG1 . 53403 1 104 . 1 . 1 40 40 VAL CG2 C 13 19.9615 . . . . . . . . 264 VAL CG2 . 53403 1 105 . 1 . 1 42 42 VAL HG11 H 1 0.4235 . . . . . . . . 266 VAL MG1 . 53403 1 106 . 1 . 1 42 42 VAL HG12 H 1 0.4235 . . . . . . . . 266 VAL MG1 . 53403 1 107 . 1 . 1 42 42 VAL HG13 H 1 0.4235 . . . . . . . . 266 VAL MG1 . 53403 1 108 . 1 . 1 42 42 VAL HG21 H 1 0.8342 . . . . . . . . 266 VAL MG2 . 53403 1 109 . 1 . 1 42 42 VAL HG22 H 1 0.8342 . . . . . . . . 266 VAL MG2 . 53403 1 110 . 1 . 1 42 42 VAL HG23 H 1 0.8342 . . . . . . . . 266 VAL MG2 . 53403 1 111 . 1 . 1 42 42 VAL CG1 C 13 22.8131 . . . . . . . . 266 VAL CG1 . 53403 1 112 . 1 . 1 42 42 VAL CG2 C 13 23.2038 . . . . . . . . 266 VAL CG2 . 53403 1 113 . 1 . 1 49 49 VAL HG11 H 1 1.0981 . . . . . . . . 273 VAL MG1 . 53403 1 114 . 1 . 1 49 49 VAL HG12 H 1 1.0981 . . . . . . . . 273 VAL MG1 . 53403 1 115 . 1 . 1 49 49 VAL HG13 H 1 1.0981 . . . . . . . . 273 VAL MG1 . 53403 1 116 . 1 . 1 49 49 VAL HG21 H 1 0.8224 . . . . . . . . 273 VAL MG2 . 53403 1 117 . 1 . 1 49 49 VAL HG22 H 1 0.8224 . . . . . . . . 273 VAL MG2 . 53403 1 118 . 1 . 1 49 49 VAL HG23 H 1 0.8224 . . . . . . . . 273 VAL MG2 . 53403 1 119 . 1 . 1 49 49 VAL CG1 C 13 21.4069 . . . . . . . . 273 VAL CG1 . 53403 1 120 . 1 . 1 49 49 VAL CG2 C 13 21.9147 . . . . . . . . 273 VAL CG2 . 53403 1 121 . 1 . 1 55 55 VAL HG11 H 1 0.5995 . . . . . . . . 279 VAL MG1 . 53403 1 122 . 1 . 1 55 55 VAL HG12 H 1 0.5995 . . . . . . . . 279 VAL MG1 . 53403 1 123 . 1 . 1 55 55 VAL HG13 H 1 0.5995 . . . . . . . . 279 VAL MG1 . 53403 1 124 . 1 . 1 55 55 VAL CG1 C 13 20.1959 . . . . . . . . 279 VAL CG1 . 53403 1 125 . 1 . 1 58 58 VAL HG11 H 1 1.0923 . . . . . . . . 282 VAL MG1 . 53403 1 126 . 1 . 1 58 58 VAL HG12 H 1 1.0923 . . . . . . . . 282 VAL MG1 . 53403 1 127 . 1 . 1 58 58 VAL HG13 H 1 1.0923 . . . . . . . . 282 VAL MG1 . 53403 1 128 . 1 . 1 58 58 VAL HG21 H 1 1.0692 . . . . . . . . 282 VAL MG2 . 53403 1 129 . 1 . 1 58 58 VAL HG22 H 1 1.0692 . . . . . . . . 282 VAL MG2 . 53403 1 130 . 1 . 1 58 58 VAL HG23 H 1 1.0692 . . . . . . . . 282 VAL MG2 . 53403 1 131 . 1 . 1 58 58 VAL CG1 C 13 20.7037 . . . . . . . . 282 VAL CG1 . 53403 1 132 . 1 . 1 58 58 VAL CG2 C 13 21.0662 . . . . . . . . 282 VAL CG2 . 53403 1 133 . 1 . 1 60 60 VAL HG11 H 1 1.0453 . . . . . . . . 284 VAL MG1 . 53403 1 134 . 1 . 1 60 60 VAL HG12 H 1 1.0453 . . . . . . . . 284 VAL MG1 . 53403 1 135 . 1 . 1 60 60 VAL HG13 H 1 1.0453 . . . . . . . . 284 VAL MG1 . 53403 1 136 . 1 . 1 60 60 VAL HG21 H 1 0.8485 . . . . . . . . 284 VAL MG2 . 53403 1 137 . 1 . 1 60 60 VAL HG22 H 1 0.8485 . . . . . . . . 284 VAL MG2 . 53403 1 138 . 1 . 1 60 60 VAL HG23 H 1 0.8485 . . . . . . . . 284 VAL MG2 . 53403 1 139 . 1 . 1 60 60 VAL CG1 C 13 21.1725 . . . . . . . . 284 VAL CG1 . 53403 1 140 . 1 . 1 60 60 VAL CG2 C 13 19.3852 . . . . . . . . 284 VAL CG2 . 53403 1 141 . 1 . 1 63 63 ALA HB1 H 1 0.8811 . . . . . . . . 287 ALA MB . 53403 1 142 . 1 . 1 63 63 ALA HB2 H 1 0.8811 . . . . . . . . 287 ALA MB . 53403 1 143 . 1 . 1 63 63 ALA HB3 H 1 0.8811 . . . . . . . . 287 ALA MB . 53403 1 144 . 1 . 1 63 63 ALA CB C 13 20.1568 . . . . . . . . 287 ALA CB . 53403 1 145 . 1 . 1 65 65 THR HG21 H 1 1.4267 . . . . . . . . 289 THR MG . 53403 1 146 . 1 . 1 65 65 THR HG22 H 1 1.4267 . . . . . . . . 289 THR MG . 53403 1 147 . 1 . 1 65 65 THR HG23 H 1 1.4267 . . . . . . . . 289 THR MG . 53403 1 148 . 1 . 1 65 65 THR CG2 C 13 22.7741 . . . . . . . . 289 THR CG2 . 53403 1 149 . 1 . 1 75 75 THR HG21 H 1 1.0389 . . . . . . . . 299 THR MG . 53403 1 150 . 1 . 1 75 75 THR HG22 H 1 1.0389 . . . . . . . . 299 THR MG . 53403 1 151 . 1 . 1 75 75 THR HG23 H 1 1.0389 . . . . . . . . 299 THR MG . 53403 1 152 . 1 . 1 75 75 THR CG2 C 13 20.5906 . . . . . . . . 299 THR CG2 . 53403 1 153 . 1 . 1 78 78 VAL HG11 H 1 1.3152 . . . . . . . . 302 VAL MG1 . 53403 1 154 . 1 . 1 78 78 VAL HG12 H 1 1.3152 . . . . . . . . 302 VAL MG1 . 53403 1 155 . 1 . 1 78 78 VAL HG13 H 1 1.3152 . . . . . . . . 302 VAL MG1 . 53403 1 156 . 1 . 1 78 78 VAL HG21 H 1 1.0512 . . . . . . . . 302 VAL MG2 . 53403 1 157 . 1 . 1 78 78 VAL HG22 H 1 1.0512 . . . . . . . . 302 VAL MG2 . 53403 1 158 . 1 . 1 78 78 VAL HG23 H 1 1.0512 . . . . . . . . 302 VAL MG2 . 53403 1 159 . 1 . 1 78 78 VAL CG1 C 13 22.11 . . . . . . . . 302 VAL CG1 . 53403 1 160 . 1 . 1 78 78 VAL CG2 C 13 21.7194 . . . . . . . . 302 VAL CG2 . 53403 1 161 . 1 . 1 79 79 VAL HG11 H 1 0.9163 . . . . . . . . 303 VAL MG1 . 53403 1 162 . 1 . 1 79 79 VAL HG12 H 1 0.9163 . . . . . . . . 303 VAL MG1 . 53403 1 163 . 1 . 1 79 79 VAL HG13 H 1 0.9163 . . . . . . . . 303 VAL MG1 . 53403 1 164 . 1 . 1 79 79 VAL HG21 H 1 1.0453 . . . . . . . . 303 VAL MG2 . 53403 1 165 . 1 . 1 79 79 VAL HG22 H 1 1.0453 . . . . . . . . 303 VAL MG2 . 53403 1 166 . 1 . 1 79 79 VAL HG23 H 1 1.0453 . . . . . . . . 303 VAL MG2 . 53403 1 167 . 1 . 1 79 79 VAL CG1 C 13 21.8366 . . . . . . . . 303 VAL CG1 . 53403 1 168 . 1 . 1 79 79 VAL CG2 C 13 20.9772 . . . . . . . . 303 VAL CG2 . 53403 1 169 . 1 . 1 81 81 VAL HG11 H 1 0.7286 . . . . . . . . 305 VAL MG1 . 53403 1 170 . 1 . 1 81 81 VAL HG12 H 1 0.7286 . . . . . . . . 305 VAL MG1 . 53403 1 171 . 1 . 1 81 81 VAL HG13 H 1 0.7286 . . . . . . . . 305 VAL MG1 . 53403 1 172 . 1 . 1 81 81 VAL HG21 H 1 0.887 . . . . . . . . 305 VAL MG2 . 53403 1 173 . 1 . 1 81 81 VAL HG22 H 1 0.887 . . . . . . . . 305 VAL MG2 . 53403 1 174 . 1 . 1 81 81 VAL HG23 H 1 0.887 . . . . . . . . 305 VAL MG2 . 53403 1 175 . 1 . 1 81 81 VAL CG1 C 13 21.5241 . . . . . . . . 305 VAL CG1 . 53403 1 176 . 1 . 1 81 81 VAL CG2 C 13 20.86 . . . . . . . . 305 VAL CG2 . 53403 1 177 . 1 . 1 82 82 LEU HD11 H 1 0.2886 . . . . . . . . 306 LEU MD1 . 53403 1 178 . 1 . 1 82 82 LEU HD12 H 1 0.2886 . . . . . . . . 306 LEU MD1 . 53403 1 179 . 1 . 1 82 82 LEU HD13 H 1 0.2886 . . . . . . . . 306 LEU MD1 . 53403 1 180 . 1 . 1 82 82 LEU CD1 C 13 22.6178 . . . . . . . . 306 LEU CD1 . 53403 1 181 . 1 . 1 83 83 THR HG21 H 1 1.1627 . . . . . . . . 307 THR MG . 53403 1 182 . 1 . 1 83 83 THR HG22 H 1 1.1627 . . . . . . . . 307 THR MG . 53403 1 183 . 1 . 1 83 83 THR HG23 H 1 1.1627 . . . . . . . . 307 THR MG . 53403 1 184 . 1 . 1 83 83 THR CG2 C 13 22.0319 . . . . . . . . 307 THR CG2 . 53403 1 185 . 1 . 1 84 84 VAL HG11 H 1 0.488 . . . . . . . . 308 VAL MG1 . 53403 1 186 . 1 . 1 84 84 VAL HG12 H 1 0.488 . . . . . . . . 308 VAL MG1 . 53403 1 187 . 1 . 1 84 84 VAL HG13 H 1 0.488 . . . . . . . . 308 VAL MG1 . 53403 1 188 . 1 . 1 84 84 VAL HG21 H 1 0.3003 . . . . . . . . 308 VAL MG2 . 53403 1 189 . 1 . 1 84 84 VAL HG22 H 1 0.3003 . . . . . . . . 308 VAL MG2 . 53403 1 190 . 1 . 1 84 84 VAL HG23 H 1 0.3003 . . . . . . . . 308 VAL MG2 . 53403 1 191 . 1 . 1 84 84 VAL CG1 C 13 23.2428 . . . . . . . . 308 VAL CG1 . 53403 1 192 . 1 . 1 84 84 VAL CG2 C 13 18.9068 . . . . . . . . 308 VAL CG2 . 53403 1 193 . 1 . 1 85 85 LEU HD11 H 1 1.0747 . . . . . . . . 309 LEU MD1 . 53403 1 194 . 1 . 1 85 85 LEU HD12 H 1 1.0747 . . . . . . . . 309 LEU MD1 . 53403 1 195 . 1 . 1 85 85 LEU HD13 H 1 1.0747 . . . . . . . . 309 LEU MD1 . 53403 1 196 . 1 . 1 85 85 LEU HD21 H 1 1.0923 . . . . . . . . 309 LEU MD2 . 53403 1 197 . 1 . 1 85 85 LEU HD22 H 1 1.0923 . . . . . . . . 309 LEU MD2 . 53403 1 198 . 1 . 1 85 85 LEU HD23 H 1 1.0923 . . . . . . . . 309 LEU MD2 . 53403 1 199 . 1 . 1 85 85 LEU CD1 C 13 23.4772 . . . . . . . . 309 LEU CD1 . 53403 1 200 . 1 . 1 85 85 LEU CD2 C 13 24.571 . . . . . . . . 309 LEU CD2 . 53403 1 201 . 1 . 1 90 90 LEU HD11 H 1 0.9163 . . . . . . . . 314 LEU MD1 . 53403 1 202 . 1 . 1 90 90 LEU HD12 H 1 0.9163 . . . . . . . . 314 LEU MD1 . 53403 1 203 . 1 . 1 90 90 LEU HD13 H 1 0.9163 . . . . . . . . 314 LEU MD1 . 53403 1 204 . 1 . 1 90 90 LEU HD21 H 1 0.8635 . . . . . . . . 314 LEU MD2 . 53403 1 205 . 1 . 1 90 90 LEU HD22 H 1 0.8635 . . . . . . . . 314 LEU MD2 . 53403 1 206 . 1 . 1 90 90 LEU HD23 H 1 0.8635 . . . . . . . . 314 LEU MD2 . 53403 1 207 . 1 . 1 90 90 LEU CD1 C 13 25.196 . . . . . . . . 314 LEU CD1 . 53403 1 208 . 1 . 1 90 90 LEU CD2 C 13 22.1491 . . . . . . . . 314 LEU CD2 . 53403 1 209 . 1 . 1 99 99 VAL HG11 H 1 0.4294 . . . . . . . . 323 VAL MG1 . 53403 1 210 . 1 . 1 99 99 VAL HG12 H 1 0.4294 . . . . . . . . 323 VAL MG1 . 53403 1 211 . 1 . 1 99 99 VAL HG13 H 1 0.4294 . . . . . . . . 323 VAL MG1 . 53403 1 212 . 1 . 1 99 99 VAL CG1 C 13 20.3131 . . . . . . . . 323 VAL CG1 . 53403 1 213 . 1 . 1 103 103 ALA HB1 H 1 1.5792 . . . . . . . . 327 ALA MB . 53403 1 214 . 1 . 1 103 103 ALA HB2 H 1 1.5792 . . . . . . . . 327 ALA MB . 53403 1 215 . 1 . 1 103 103 ALA HB3 H 1 1.5792 . . . . . . . . 327 ALA MB . 53403 1 216 . 1 . 1 103 103 ALA CB C 13 18.9849 . . . . . . . . 327 ALA CB . 53403 1 217 . 1 . 1 104 104 LEU HD11 H 1 0.488 . . . . . . . . 328 LEU MD1 . 53403 1 218 . 1 . 1 104 104 LEU HD12 H 1 0.488 . . . . . . . . 328 LEU MD1 . 53403 1 219 . 1 . 1 104 104 LEU HD13 H 1 0.488 . . . . . . . . 328 LEU MD1 . 53403 1 220 . 1 . 1 104 104 LEU CD1 C 13 24.9226 . . . . . . . . 328 LEU CD1 . 53403 1 221 . 1 . 1 106 106 ALA HB1 H 1 1.3856 . . . . . . . . 330 ALA MB . 53403 1 222 . 1 . 1 106 106 ALA HB2 H 1 1.3856 . . . . . . . . 330 ALA MB . 53403 1 223 . 1 . 1 106 106 ALA HB3 H 1 1.3856 . . . . . . . . 330 ALA MB . 53403 1 224 . 1 . 1 106 106 ALA CB C 13 19.4537 . . . . . . . . 330 ALA CB . 53403 1 225 . 1 . 1 108 108 ILE HG21 H 1 0.887 . . . . . . . . 332 ILE MG . 53403 1 226 . 1 . 1 108 108 ILE HG22 H 1 0.887 . . . . . . . . 332 ILE MG . 53403 1 227 . 1 . 1 108 108 ILE HG23 H 1 0.887 . . . . . . . . 332 ILE MG . 53403 1 228 . 1 . 1 108 108 ILE HD11 H 1 0.8635 . . . . . . . . 332 ILE MD . 53403 1 229 . 1 . 1 108 108 ILE HD12 H 1 0.8635 . . . . . . . . 332 ILE MD . 53403 1 230 . 1 . 1 108 108 ILE HD13 H 1 0.8635 . . . . . . . . 332 ILE MD . 53403 1 231 . 1 . 1 108 108 ILE CG2 C 13 13.7895 . . . . . . . . 332 ILE CG2 . 53403 1 232 . 1 . 1 108 108 ILE CD1 C 13 17.6177 . . . . . . . . 332 ILE CD1 . 53403 1 233 . 1 . 1 111 111 THR HG21 H 1 1.1333 . . . . . . . . 335 THR MG . 53403 1 234 . 1 . 1 111 111 THR HG22 H 1 1.1333 . . . . . . . . 335 THR MG . 53403 1 235 . 1 . 1 111 111 THR HG23 H 1 1.1333 . . . . . . . . 335 THR MG . 53403 1 236 . 1 . 1 111 111 THR CG2 C 13 14.5708 . . . . . . . . 335 THR CG2 . 53403 1 237 . 1 . 1 112 112 ILE HG21 H 1 1.1979 . . . . . . . . 336 ILE MG . 53403 1 238 . 1 . 1 112 112 ILE HG22 H 1 1.1979 . . . . . . . . 336 ILE MG . 53403 1 239 . 1 . 1 112 112 ILE HG23 H 1 1.1979 . . . . . . . . 336 ILE MG . 53403 1 240 . 1 . 1 112 112 ILE HD11 H 1 1.5264 . . . . . . . . 336 ILE MD . 53403 1 241 . 1 . 1 112 112 ILE HD12 H 1 1.5264 . . . . . . . . 336 ILE MD . 53403 1 242 . 1 . 1 112 112 ILE HD13 H 1 1.5264 . . . . . . . . 336 ILE MD . 53403 1 243 . 1 . 1 112 112 ILE CG2 C 13 17.5787 . . . . . . . . 336 ILE CG2 . 53403 1 244 . 1 . 1 112 112 ILE CD1 C 13 18.8287 . . . . . . . . 336 ILE CD1 . 53403 1 245 . 1 . 1 115 115 ALA HB1 H 1 0.5819 . . . . . . . . 339 ALA MB . 53403 1 246 . 1 . 1 115 115 ALA HB2 H 1 0.5819 . . . . . . . . 339 ALA MB . 53403 1 247 . 1 . 1 115 115 ALA HB3 H 1 0.5819 . . . . . . . . 339 ALA MB . 53403 1 248 . 1 . 1 115 115 ALA CB C 13 21.2897 . . . . . . . . 339 ALA CB . 53403 1 249 . 1 . 1 126 126 THR HG21 H 1 0.5584 . . . . . . . . 350 THR MG . 53403 1 250 . 1 . 1 126 126 THR HG22 H 1 0.5584 . . . . . . . . 350 THR MG . 53403 1 251 . 1 . 1 126 126 THR HG23 H 1 0.5584 . . . . . . . . 350 THR MG . 53403 1 252 . 1 . 1 126 126 THR CG2 C 13 20.899 . . . . . . . . 350 THR CG2 . 53403 1 253 . 1 . 1 127 127 LEU HD11 H 1 1.0453 . . . . . . . . 351 LEU MD1 . 53403 1 254 . 1 . 1 127 127 LEU HD12 H 1 1.0453 . . . . . . . . 351 LEU MD1 . 53403 1 255 . 1 . 1 127 127 LEU HD13 H 1 1.0453 . . . . . . . . 351 LEU MD1 . 53403 1 256 . 1 . 1 127 127 LEU HD21 H 1 0.7579 . . . . . . . . 351 LEU MD2 . 53403 1 257 . 1 . 1 127 127 LEU HD22 H 1 0.7579 . . . . . . . . 351 LEU MD2 . 53403 1 258 . 1 . 1 127 127 LEU HD23 H 1 0.7579 . . . . . . . . 351 LEU MD2 . 53403 1 259 . 1 . 1 127 127 LEU CD1 C 13 26.5632 . . . . . . . . 351 LEU CD1 . 53403 1 260 . 1 . 1 127 127 LEU CD2 C 13 24.8444 . . . . . . . . 351 LEU CD2 . 53403 1 261 . 1 . 1 134 134 LEU HD11 H 1 1.1568 . . . . . . . . 358 LEU MD1 . 53403 1 262 . 1 . 1 134 134 LEU HD12 H 1 1.1568 . . . . . . . . 358 LEU MD1 . 53403 1 263 . 1 . 1 134 134 LEU HD13 H 1 1.1568 . . . . . . . . 358 LEU MD1 . 53403 1 264 . 1 . 1 134 134 LEU HD21 H 1 0.9574 . . . . . . . . 358 LEU MD2 . 53403 1 265 . 1 . 1 134 134 LEU HD22 H 1 0.9574 . . . . . . . . 358 LEU MD2 . 53403 1 266 . 1 . 1 134 134 LEU HD23 H 1 0.9574 . . . . . . . . 358 LEU MD2 . 53403 1 267 . 1 . 1 134 134 LEU CD1 C 13 25.3132 . . . . . . . . 358 LEU CD1 . 53403 1 268 . 1 . 1 134 134 LEU CD2 C 13 22.4616 . . . . . . . . 358 LEU CD2 . 53403 1 269 . 1 . 1 135 135 THR HG21 H 1 1.3915 . . . . . . . . 359 THR MG . 53403 1 270 . 1 . 1 135 135 THR HG22 H 1 1.3915 . . . . . . . . 359 THR MG . 53403 1 271 . 1 . 1 135 135 THR HG23 H 1 1.3915 . . . . . . . . 359 THR MG . 53403 1 272 . 1 . 1 135 135 THR CG2 C 13 21.5631 . . . . . . . . 359 THR CG2 . 53403 1 273 . 1 . 1 139 139 VAL HG11 H 1 0.576 . . . . . . . . 363 VAL MG1 . 53403 1 274 . 1 . 1 139 139 VAL HG12 H 1 0.576 . . . . . . . . 363 VAL MG1 . 53403 1 275 . 1 . 1 139 139 VAL HG13 H 1 0.576 . . . . . . . . 363 VAL MG1 . 53403 1 276 . 1 . 1 139 139 VAL HG21 H 1 0.2065 . . . . . . . . 363 VAL MG2 . 53403 1 277 . 1 . 1 139 139 VAL HG22 H 1 0.2065 . . . . . . . . 363 VAL MG2 . 53403 1 278 . 1 . 1 139 139 VAL HG23 H 1 0.2065 . . . . . . . . 363 VAL MG2 . 53403 1 279 . 1 . 1 139 139 VAL CG1 C 13 21.485 . . . . . . . . 363 VAL CG1 . 53403 1 280 . 1 . 1 139 139 VAL CG2 C 13 17.5396 . . . . . . . . 363 VAL CG2 . 53403 1 281 . 1 . 1 141 141 LEU HD11 H 1 0.007 . . . . . . . . 365 LEU MD1 . 53403 1 282 . 1 . 1 141 141 LEU HD12 H 1 0.007 . . . . . . . . 365 LEU MD1 . 53403 1 283 . 1 . 1 141 141 LEU HD13 H 1 0.007 . . . . . . . . 365 LEU MD1 . 53403 1 284 . 1 . 1 141 141 LEU HD21 H 1 -0.0575 . . . . . . . . 365 LEU MD2 . 53403 1 285 . 1 . 1 141 141 LEU HD22 H 1 -0.0575 . . . . . . . . 365 LEU MD2 . 53403 1 286 . 1 . 1 141 141 LEU HD23 H 1 -0.0575 . . . . . . . . 365 LEU MD2 . 53403 1 287 . 1 . 1 141 141 LEU CD1 C 13 24.7663 . . . . . . . . 365 LEU CD1 . 53403 1 288 . 1 . 1 141 141 LEU CD2 C 13 23.7116 . . . . . . . . 365 LEU CD2 . 53403 1 289 . 1 . 1 142 142 THR HG21 H 1 1.4501 . . . . . . . . 366 THR MG . 53403 1 290 . 1 . 1 142 142 THR HG22 H 1 1.4501 . . . . . . . . 366 THR MG . 53403 1 291 . 1 . 1 142 142 THR HG23 H 1 1.4501 . . . . . . . . 366 THR MG . 53403 1 292 . 1 . 1 142 142 THR CG2 C 13 24.4147 . . . . . . . . 366 THR CG2 . 53403 1 293 . 1 . 1 144 144 LEU HD11 H 1 0.2182 . . . . . . . . 368 LEU MD1 . 53403 1 294 . 1 . 1 144 144 LEU HD12 H 1 0.2182 . . . . . . . . 368 LEU MD1 . 53403 1 295 . 1 . 1 144 144 LEU HD13 H 1 0.2182 . . . . . . . . 368 LEU MD1 . 53403 1 296 . 1 . 1 144 144 LEU CD1 C 13 20.7819 . . . . . . . . 368 LEU CD1 . 53403 1 297 . 1 . 1 145 145 VAL HG11 H 1 0.6312 . . . . . . . . 369 VAL MG1 . 53403 1 298 . 1 . 1 145 145 VAL HG12 H 1 0.6312 . . . . . . . . 369 VAL MG1 . 53403 1 299 . 1 . 1 145 145 VAL HG13 H 1 0.6312 . . . . . . . . 369 VAL MG1 . 53403 1 300 . 1 . 1 145 145 VAL HG21 H 1 0.6406 . . . . . . . . 369 VAL MG2 . 53403 1 301 . 1 . 1 145 145 VAL HG22 H 1 0.6406 . . . . . . . . 369 VAL MG2 . 53403 1 302 . 1 . 1 145 145 VAL HG23 H 1 0.6406 . . . . . . . . 369 VAL MG2 . 53403 1 303 . 1 . 1 145 145 VAL CG1 C 13 23.3572 . . . . . . . . 369 VAL CG1 . 53403 1 304 . 1 . 1 145 145 VAL CG2 C 13 22.6178 . . . . . . . . 369 VAL CG2 . 53403 1 305 . 1 . 1 153 153 ILE HG21 H 1 -0.5317 . . . . . . . . 377 ILE MG . 53403 1 306 . 1 . 1 153 153 ILE HG22 H 1 -0.5317 . . . . . . . . 377 ILE MG . 53403 1 307 . 1 . 1 153 153 ILE HG23 H 1 -0.5317 . . . . . . . . 377 ILE MG . 53403 1 308 . 1 . 1 153 153 ILE HD11 H 1 0.6464 . . . . . . . . 377 ILE MD . 53403 1 309 . 1 . 1 153 153 ILE HD12 H 1 0.6464 . . . . . . . . 377 ILE MD . 53403 1 310 . 1 . 1 153 153 ILE HD13 H 1 0.6464 . . . . . . . . 377 ILE MD . 53403 1 311 . 1 . 1 153 153 ILE CG2 C 13 12.9252 . . . . . . . . 377 ILE CG2 . 53403 1 312 . 1 . 1 153 153 ILE CD1 C 13 15.4302 . . . . . . . . 377 ILE CD1 . 53403 1 313 . 1 . 1 154 154 ALA HB1 H 1 1.3563 . . . . . . . . 378 ALA MB . 53403 1 314 . 1 . 1 154 154 ALA HB2 H 1 1.3563 . . . . . . . . 378 ALA MB . 53403 1 315 . 1 . 1 154 154 ALA HB3 H 1 1.3563 . . . . . . . . 378 ALA MB . 53403 1 316 . 1 . 1 154 154 ALA CB C 13 21.9147 . . . . . . . . 378 ALA CB . 53403 1 317 . 1 . 1 155 155 VAL HG11 H 1 0.6288 . . . . . . . . 379 VAL MG1 . 53403 1 318 . 1 . 1 155 155 VAL HG12 H 1 0.6288 . . . . . . . . 379 VAL MG1 . 53403 1 319 . 1 . 1 155 155 VAL HG13 H 1 0.6288 . . . . . . . . 379 VAL MG1 . 53403 1 320 . 1 . 1 155 155 VAL CG1 C 13 20.5475 . . . . . . . . 379 VAL CG1 . 53403 1 321 . 1 . 1 169 169 THR HG21 H 1 1.7083 . . . . . . . . 393 THR MG . 53403 1 322 . 1 . 1 169 169 THR HG22 H 1 1.7083 . . . . . . . . 393 THR MG . 53403 1 323 . 1 . 1 169 169 THR HG23 H 1 1.7083 . . . . . . . . 393 THR MG . 53403 1 324 . 1 . 1 169 169 THR CG2 C 13 24.4538 . . . . . . . . 393 THR CG2 . 53403 1 325 . 1 . 1 170 170 THR HG21 H 1 0.8987 . . . . . . . . 394 THR MG . 53403 1 326 . 1 . 1 170 170 THR HG22 H 1 0.8987 . . . . . . . . 394 THR MG . 53403 1 327 . 1 . 1 170 170 THR HG23 H 1 0.8987 . . . . . . . . 394 THR MG . 53403 1 328 . 1 . 1 170 170 THR CG2 C 13 21.1725 . . . . . . . . 394 THR CG2 . 53403 1 329 . 1 . 1 173 173 VAL HG11 H 1 0.928 . . . . . . . . 397 VAL MG1 . 53403 1 330 . 1 . 1 173 173 VAL HG12 H 1 0.928 . . . . . . . . 397 VAL MG1 . 53403 1 331 . 1 . 1 173 173 VAL HG13 H 1 0.928 . . . . . . . . 397 VAL MG1 . 53403 1 332 . 1 . 1 173 173 VAL HG21 H 1 0.6582 . . . . . . . . 397 VAL MG2 . 53403 1 333 . 1 . 1 173 173 VAL HG22 H 1 0.6582 . . . . . . . . 397 VAL MG2 . 53403 1 334 . 1 . 1 173 173 VAL HG23 H 1 0.6582 . . . . . . . . 397 VAL MG2 . 53403 1 335 . 1 . 1 173 173 VAL CG1 C 13 21.9928 . . . . . . . . 397 VAL CG1 . 53403 1 336 . 1 . 1 173 173 VAL CG2 C 13 22.2272 . . . . . . . . 397 VAL CG2 . 53403 1 337 . 1 . 1 174 174 LEU HD11 H 1 0.3472 . . . . . . . . 398 LEU MD1 . 53403 1 338 . 1 . 1 174 174 LEU HD12 H 1 0.3472 . . . . . . . . 398 LEU MD1 . 53403 1 339 . 1 . 1 174 174 LEU HD13 H 1 0.3472 . . . . . . . . 398 LEU MD1 . 53403 1 340 . 1 . 1 174 174 LEU HD21 H 1 0.7696 . . . . . . . . 398 LEU MD2 . 53403 1 341 . 1 . 1 174 174 LEU HD22 H 1 0.7696 . . . . . . . . 398 LEU MD2 . 53403 1 342 . 1 . 1 174 174 LEU HD23 H 1 0.7696 . . . . . . . . 398 LEU MD2 . 53403 1 343 . 1 . 1 174 174 LEU CD1 C 13 22.735 . . . . . . . . 398 LEU CD1 . 53403 1 344 . 1 . 1 174 174 LEU CD2 C 13 25.5476 . . . . . . . . 398 LEU CD2 . 53403 1 345 . 1 . 1 182 182 LEU HD11 H 1 0.7814 . . . . . . . . 406 LEU MD1 . 53403 1 346 . 1 . 1 182 182 LEU HD12 H 1 0.7814 . . . . . . . . 406 LEU MD1 . 53403 1 347 . 1 . 1 182 182 LEU HD13 H 1 0.7814 . . . . . . . . 406 LEU MD1 . 53403 1 348 . 1 . 1 182 182 LEU HD21 H 1 0.8928 . . . . . . . . 406 LEU MD2 . 53403 1 349 . 1 . 1 182 182 LEU HD22 H 1 0.8928 . . . . . . . . 406 LEU MD2 . 53403 1 350 . 1 . 1 182 182 LEU HD23 H 1 0.8928 . . . . . . . . 406 LEU MD2 . 53403 1 351 . 1 . 1 182 182 LEU CD1 C 13 23.5163 . . . . . . . . 406 LEU CD1 . 53403 1 352 . 1 . 1 182 182 LEU CD2 C 13 27.6179 . . . . . . . . 406 LEU CD2 . 53403 1 353 . 1 . 1 186 186 LEU HD11 H 1 0.535 . . . . . . . . 410 LEU MD1 . 53403 1 354 . 1 . 1 186 186 LEU HD12 H 1 0.535 . . . . . . . . 410 LEU MD1 . 53403 1 355 . 1 . 1 186 186 LEU HD13 H 1 0.535 . . . . . . . . 410 LEU MD1 . 53403 1 356 . 1 . 1 186 186 LEU HD21 H 1 0.0891 . . . . . . . . 410 LEU MD2 . 53403 1 357 . 1 . 1 186 186 LEU HD22 H 1 0.0891 . . . . . . . . 410 LEU MD2 . 53403 1 358 . 1 . 1 186 186 LEU HD23 H 1 0.0891 . . . . . . . . 410 LEU MD2 . 53403 1 359 . 1 . 1 186 186 LEU CD1 C 13 23.1647 . . . . . . . . 410 LEU CD1 . 53403 1 360 . 1 . 1 186 186 LEU CD2 C 13 26.5242 . . . . . . . . 410 LEU CD2 . 53403 1 361 . 1 . 1 188 188 VAL HG11 H 1 0.5056 . . . . . . . . 412 VAL MG1 . 53403 1 362 . 1 . 1 188 188 VAL HG12 H 1 0.5056 . . . . . . . . 412 VAL MG1 . 53403 1 363 . 1 . 1 188 188 VAL HG13 H 1 0.5056 . . . . . . . . 412 VAL MG1 . 53403 1 364 . 1 . 1 188 188 VAL HG21 H 1 0.3296 . . . . . . . . 412 VAL MG2 . 53403 1 365 . 1 . 1 188 188 VAL HG22 H 1 0.3296 . . . . . . . . 412 VAL MG2 . 53403 1 366 . 1 . 1 188 188 VAL HG23 H 1 0.3296 . . . . . . . . 412 VAL MG2 . 53403 1 367 . 1 . 1 188 188 VAL CG1 C 13 21.3678 . . . . . . . . 412 VAL CG1 . 53403 1 368 . 1 . 1 188 188 VAL CG2 C 13 19.1803 . . . . . . . . 412 VAL CG2 . 53403 1 369 . 1 . 1 198 198 VAL HG11 H 1 0.9926 . . . . . . . . 422 VAL MG1 . 53403 1 370 . 1 . 1 198 198 VAL HG12 H 1 0.9926 . . . . . . . . 422 VAL MG1 . 53403 1 371 . 1 . 1 198 198 VAL HG13 H 1 0.9926 . . . . . . . . 422 VAL MG1 . 53403 1 372 . 1 . 1 198 198 VAL HG21 H 1 1.0453 . . . . . . . . 422 VAL MG2 . 53403 1 373 . 1 . 1 198 198 VAL HG22 H 1 1.0453 . . . . . . . . 422 VAL MG2 . 53403 1 374 . 1 . 1 198 198 VAL HG23 H 1 1.0453 . . . . . . . . 422 VAL MG2 . 53403 1 375 . 1 . 1 198 198 VAL CG1 C 13 21.2116 . . . . . . . . 422 VAL CG1 . 53403 1 376 . 1 . 1 198 198 VAL CG2 C 13 20.7428 . . . . . . . . 422 VAL CG2 . 53403 1 377 . 1 . 1 203 203 VAL HG11 H 1 0.5232 . . . . . . . . 427 VAL MG1 . 53403 1 378 . 1 . 1 203 203 VAL HG12 H 1 0.5232 . . . . . . . . 427 VAL MG1 . 53403 1 379 . 1 . 1 203 203 VAL HG13 H 1 0.5232 . . . . . . . . 427 VAL MG1 . 53403 1 380 . 1 . 1 203 203 VAL HG21 H 1 0.6523 . . . . . . . . 427 VAL MG2 . 53403 1 381 . 1 . 1 203 203 VAL HG22 H 1 0.6523 . . . . . . . . 427 VAL MG2 . 53403 1 382 . 1 . 1 203 203 VAL HG23 H 1 0.6523 . . . . . . . . 427 VAL MG2 . 53403 1 383 . 1 . 1 203 203 VAL CG1 C 13 21.6022 . . . . . . . . 427 VAL CG1 . 53403 1 384 . 1 . 1 203 203 VAL CG2 C 13 21.6022 . . . . . . . . 427 VAL CG2 . 53403 1 385 . 1 . 1 204 204 MET HE1 H 1 2.0074 . . . . . . . . 428 MET ME . 53403 1 386 . 1 . 1 204 204 MET HE2 H 1 2.0074 . . . . . . . . 428 MET ME . 53403 1 387 . 1 . 1 204 204 MET HE3 H 1 2.0074 . . . . . . . . 428 MET ME . 53403 1 388 . 1 . 1 204 204 MET CE C 13 17.5396 . . . . . . . . 428 MET CE . 53403 1 389 . 1 . 1 207 207 ALA HB1 H 1 1.72 . . . . . . . . 431 ALA MB . 53403 1 390 . 1 . 1 207 207 ALA HB2 H 1 1.72 . . . . . . . . 431 ALA MB . 53403 1 391 . 1 . 1 207 207 ALA HB3 H 1 1.72 . . . . . . . . 431 ALA MB . 53403 1 392 . 1 . 1 207 207 ALA CB C 13 18.8287 . . . . . . . . 431 ALA CB . 53403 1 393 . 1 . 1 208 208 LEU HD11 H 1 0.7286 . . . . . . . . 432 LEU MD1 . 53403 1 394 . 1 . 1 208 208 LEU HD12 H 1 0.7286 . . . . . . . . 432 LEU MD1 . 53403 1 395 . 1 . 1 208 208 LEU HD13 H 1 0.7286 . . . . . . . . 432 LEU MD1 . 53403 1 396 . 1 . 1 208 208 LEU CD1 C 13 26.9539 . . . . . . . . 432 LEU CD1 . 53403 1 397 . 1 . 1 213 213 THR HG21 H 1 0.8438 . . . . . . . . 437 THR MG . 53403 1 398 . 1 . 1 213 213 THR HG22 H 1 0.8438 . . . . . . . . 437 THR MG . 53403 1 399 . 1 . 1 213 213 THR HG23 H 1 0.8438 . . . . . . . . 437 THR MG . 53403 1 400 . 1 . 1 213 213 THR CG2 C 13 19.4982 . . . . . . . . 437 THR CG2 . 53403 1 401 . 1 . 1 217 217 LEU HD11 H 1 1.1979 . . . . . . . . 441 LEU MD1 . 53403 1 402 . 1 . 1 217 217 LEU HD12 H 1 1.1979 . . . . . . . . 441 LEU MD1 . 53403 1 403 . 1 . 1 217 217 LEU HD13 H 1 1.1979 . . . . . . . . 441 LEU MD1 . 53403 1 404 . 1 . 1 217 217 LEU HD21 H 1 1.1861 . . . . . . . . 441 LEU MD2 . 53403 1 405 . 1 . 1 217 217 LEU HD22 H 1 1.1861 . . . . . . . . 441 LEU MD2 . 53403 1 406 . 1 . 1 217 217 LEU HD23 H 1 1.1861 . . . . . . . . 441 LEU MD2 . 53403 1 407 . 1 . 1 217 217 LEU CD1 C 13 24.0632 . . . . . . . . 441 LEU CD1 . 53403 1 408 . 1 . 1 217 217 LEU CD2 C 13 26.407 . . . . . . . . 441 LEU CD2 . 53403 1 409 . 1 . 1 219 219 LEU HD11 H 1 0.7755 . . . . . . . . 443 LEU MD1 . 53403 1 410 . 1 . 1 219 219 LEU HD12 H 1 0.7755 . . . . . . . . 443 LEU MD1 . 53403 1 411 . 1 . 1 219 219 LEU HD13 H 1 0.7755 . . . . . . . . 443 LEU MD1 . 53403 1 412 . 1 . 1 219 219 LEU HD21 H 1 0.7227 . . . . . . . . 443 LEU MD2 . 53403 1 413 . 1 . 1 219 219 LEU HD22 H 1 0.7227 . . . . . . . . 443 LEU MD2 . 53403 1 414 . 1 . 1 219 219 LEU HD23 H 1 0.7227 . . . . . . . . 443 LEU MD2 . 53403 1 415 . 1 . 1 219 219 LEU CD1 C 13 23.9069 . . . . . . . . 443 LEU CD1 . 53403 1 416 . 1 . 1 219 219 LEU CD2 C 13 25.1569 . . . . . . . . 443 LEU CD2 . 53403 1 417 . 1 . 1 224 224 GN1 H8 H 1 2.0309 . . . . . . . . 444 GN1 H8 . 53403 1 418 . 1 . 1 224 224 GN1 C8 C 13 24.3366 . . . . . . . . 444 GN1 C8 . 53403 1 419 . 1 . 1 225 225 GN2 H8 H 1 2.113 . . . . . . . . 445 GN2 H8 . 53403 1 420 . 1 . 1 225 225 GN2 C8 C 13 24.8054 . . . . . . . . 445 GN2 C8 . 53403 1 421 . 1 . 1 228 228 GN5 H8 H 1 2.1306 . . . . . . . . 446 GN5 H8 . 53403 1 422 . 1 . 1 228 228 GN5 C8 C 13 25.0007 . . . . . . . . 446 GN5 C8 . 53403 1 423 . 1 . 1 229 229 GN6 H8 H 1 2.1658 . . . . . . . . 447 GN5' H8 . 53403 1 424 . 1 . 1 229 229 GN6 C8 C 13 25.3132 . . . . . . . . 447 GN5' C8 . 53403 1 stop_ save_