data_53464 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53464 _Entry.Title ; Methyl group assignment of a non-glycosylated IgG1 Fc fragment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-12-02 _Entry.Accession_date 2025-12-02 _Entry.Last_release_date 2025-12-02 _Entry.Original_release_date 2025-12-02 _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 Beatrice Vibert . . . 0000-0002-3317-2963 53464 2 Oriane Frances . . . 0000-0002-5397-5317 53464 3 Jerome Boisbouvier . . . 0000-0003-3278-3639 53464 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53464 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 110 53464 '1H chemical shifts' 330 53464 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 . . 2025-12-12 . original BMRB . 53464 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53465 'Methyl group assignment of a glycosylated IgG1 Fc fragment' 53464 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53464 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Toward Site-Specific Characterization of Structural Perturbations on Glycosylated Fc Using NMR at Natural Abundance ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _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 . _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 Beatrice Vibert . . . . 53464 1 2 Sarah Nguyen . . . . 53464 1 3 Faustine Henot . . . . 53464 1 4 Camille Doyen . . . . 53464 1 5 Oscar Hernandez-Alba . . . . 53464 1 6 Sarah Cianferani . . . . 53464 1 7 Severine Clavier . . . . 53464 1 8 Oriane Frances . . . . 53464 1 9 Jerome Boisbouvier . . . . 53464 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Fc 53464 1 'IgG1 mAb' 53464 1 'Methyl groups' 53464 1 'NMR assignment' 53464 1 'Quality control' 53464 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53464 _Assembly.ID 1 _Assembly.Name 'Non-glycosylated IgG1 Fc fragment' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 monomer, chain 1' 1 $entity_1 . . yes native no no . . . 53464 1 2 'Fc monomer, chain 2' 1 $entity_1 . . yes native no no . . . 53464 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 2 . 1 CYS 7 7 SG . . . . . . . . . . . . 53464 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 2 . 1 CYS 10 10 SG . . . . . . . . . . . . 53464 1 3 disulfide single . 1 . 1 CYS 42 42 SG . 1 . 1 CYS 102 102 SG . . . . . . . . . . . . 53464 1 4 disulfide single . 1 . 1 CYS 148 148 SG . 1 . 1 CYS 206 206 SG . . . . . . . . . . . . 53464 1 5 disulfide single . 2 . 1 CYS 42 42 SG . 2 . 1 CYS 102 102 SG . . . . . . . . . . . . 53464 1 6 disulfide single . 2 . 1 CYS 148 148 SG . 2 . 1 CYS 206 206 SG . . . . . . . . . . . . 53464 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53464 _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 ; MDKTHTCPPCPAPELLGGPS VFLFPPKPKDTLMISRTPEV TCVVVDVSHEDPEVKFNWYV DGVEVHNAKTKPREEQYNST YRVVSVLTVLHQDWLNGKEY KCKVSNKALPAPIEKTISKA KGQPREPQVYTLPPSRDELT KNQVSLTCLVKGFYPSDIAV EWESNGQPENNYKTTPPVLD SDGSFFLYSKLTVDKSRWQQ GNVFSCSVMHEALHNHYTQK SLSLSPGENLYFQGPGGGSH HHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 245 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Fc fragment' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 1 220 MET . 53464 1 2 221 ASP . 53464 1 3 222 LYS . 53464 1 4 223 THR . 53464 1 5 224 HIS . 53464 1 6 225 THR . 53464 1 7 226 CYS . 53464 1 8 227 PRO . 53464 1 9 228 PRO . 53464 1 10 229 CYS . 53464 1 11 230 PRO . 53464 1 12 231 ALA . 53464 1 13 232 PRO . 53464 1 14 233 GLU . 53464 1 15 234 LEU . 53464 1 16 235 LEU . 53464 1 17 236 GLY . 53464 1 18 237 GLY . 53464 1 19 238 PRO . 53464 1 20 239 SER . 53464 1 21 240 VAL . 53464 1 22 241 PHE . 53464 1 23 242 LEU . 53464 1 24 243 PHE . 53464 1 25 244 PRO . 53464 1 26 245 PRO . 53464 1 27 246 LYS . 53464 1 28 247 PRO . 53464 1 29 248 LYS . 53464 1 30 249 ASP . 53464 1 31 250 THR . 53464 1 32 251 LEU . 53464 1 33 252 MET . 53464 1 34 253 ILE . 53464 1 35 254 SER . 53464 1 36 255 ARG . 53464 1 37 256 THR . 53464 1 38 257 PRO . 53464 1 39 258 GLU . 53464 1 40 259 VAL . 53464 1 41 260 THR . 53464 1 42 261 CYS . 53464 1 43 262 VAL . 53464 1 44 263 VAL . 53464 1 45 264 VAL . 53464 1 46 265 ASP . 53464 1 47 266 VAL . 53464 1 48 267 SER . 53464 1 49 268 HIS . 53464 1 50 269 GLU . 53464 1 51 270 ASP . 53464 1 52 271 PRO . 53464 1 53 272 GLU . 53464 1 54 273 VAL . 53464 1 55 274 LYS . 53464 1 56 275 PHE . 53464 1 57 276 ASN . 53464 1 58 277 TRP . 53464 1 59 278 TYR . 53464 1 60 279 VAL . 53464 1 61 280 ASP . 53464 1 62 281 GLY . 53464 1 63 282 VAL . 53464 1 64 283 GLU . 53464 1 65 284 VAL . 53464 1 66 285 HIS . 53464 1 67 286 ASN . 53464 1 68 287 ALA . 53464 1 69 288 LYS . 53464 1 70 289 THR . 53464 1 71 290 LYS . 53464 1 72 291 PRO . 53464 1 73 292 ARG . 53464 1 74 293 GLU . 53464 1 75 294 GLU . 53464 1 76 295 GLN . 53464 1 77 296 TYR . 53464 1 78 297 ASN . 53464 1 79 298 SER . 53464 1 80 299 THR . 53464 1 81 300 TYR . 53464 1 82 301 ARG . 53464 1 83 302 VAL . 53464 1 84 303 VAL . 53464 1 85 304 SER . 53464 1 86 305 VAL . 53464 1 87 306 LEU . 53464 1 88 307 THR . 53464 1 89 308 VAL . 53464 1 90 309 LEU . 53464 1 91 310 HIS . 53464 1 92 311 GLN . 53464 1 93 312 ASP . 53464 1 94 313 TRP . 53464 1 95 314 LEU . 53464 1 96 315 ASN . 53464 1 97 316 GLY . 53464 1 98 317 LYS . 53464 1 99 318 GLU . 53464 1 100 319 TYR . 53464 1 101 320 LYS . 53464 1 102 321 CYS . 53464 1 103 322 LYS . 53464 1 104 323 VAL . 53464 1 105 324 SER . 53464 1 106 325 ASN . 53464 1 107 326 LYS . 53464 1 108 327 ALA . 53464 1 109 328 LEU . 53464 1 110 329 PRO . 53464 1 111 330 ALA . 53464 1 112 331 PRO . 53464 1 113 332 ILE . 53464 1 114 333 GLU . 53464 1 115 334 LYS . 53464 1 116 335 THR . 53464 1 117 336 ILE . 53464 1 118 337 SER . 53464 1 119 338 LYS . 53464 1 120 339 ALA . 53464 1 121 340 LYS . 53464 1 122 341 GLY . 53464 1 123 342 GLN . 53464 1 124 343 PRO . 53464 1 125 344 ARG . 53464 1 126 345 GLU . 53464 1 127 346 PRO . 53464 1 128 347 GLN . 53464 1 129 348 VAL . 53464 1 130 349 TYR . 53464 1 131 350 THR . 53464 1 132 351 LEU . 53464 1 133 352 PRO . 53464 1 134 353 PRO . 53464 1 135 354 SER . 53464 1 136 355 ARG . 53464 1 137 356 ASP . 53464 1 138 357 GLU . 53464 1 139 358 LEU . 53464 1 140 359 THR . 53464 1 141 360 LYS . 53464 1 142 361 ASN . 53464 1 143 362 GLN . 53464 1 144 363 VAL . 53464 1 145 364 SER . 53464 1 146 365 LEU . 53464 1 147 366 THR . 53464 1 148 367 CYS . 53464 1 149 368 LEU . 53464 1 150 369 VAL . 53464 1 151 370 LYS . 53464 1 152 371 GLY . 53464 1 153 372 PHE . 53464 1 154 373 TYR . 53464 1 155 374 PRO . 53464 1 156 375 SER . 53464 1 157 376 ASP . 53464 1 158 377 ILE . 53464 1 159 378 ALA . 53464 1 160 379 VAL . 53464 1 161 380 GLU . 53464 1 162 381 TRP . 53464 1 163 382 GLU . 53464 1 164 383 SER . 53464 1 165 384 ASN . 53464 1 166 385 GLY . 53464 1 167 386 GLN . 53464 1 168 387 PRO . 53464 1 169 388 GLU . 53464 1 170 389 ASN . 53464 1 171 390 ASN . 53464 1 172 391 TYR . 53464 1 173 392 LYS . 53464 1 174 393 THR . 53464 1 175 394 THR . 53464 1 176 395 PRO . 53464 1 177 396 PRO . 53464 1 178 397 VAL . 53464 1 179 398 LEU . 53464 1 180 399 ASP . 53464 1 181 400 SER . 53464 1 182 401 ASP . 53464 1 183 402 GLY . 53464 1 184 403 SER . 53464 1 185 404 PHE . 53464 1 186 405 PHE . 53464 1 187 406 LEU . 53464 1 188 407 TYR . 53464 1 189 408 SER . 53464 1 190 409 LYS . 53464 1 191 410 LEU . 53464 1 192 411 THR . 53464 1 193 412 VAL . 53464 1 194 413 ASP . 53464 1 195 414 LYS . 53464 1 196 415 SER . 53464 1 197 416 ARG . 53464 1 198 417 TRP . 53464 1 199 418 GLN . 53464 1 200 419 GLN . 53464 1 201 420 GLY . 53464 1 202 421 ASN . 53464 1 203 422 VAL . 53464 1 204 423 PHE . 53464 1 205 424 SER . 53464 1 206 425 CYS . 53464 1 207 426 SER . 53464 1 208 427 VAL . 53464 1 209 428 MET . 53464 1 210 429 HIS . 53464 1 211 430 GLU . 53464 1 212 431 ALA . 53464 1 213 432 LEU . 53464 1 214 433 HIS . 53464 1 215 434 ASN . 53464 1 216 435 HIS . 53464 1 217 436 TYR . 53464 1 218 437 THR . 53464 1 219 438 GLN . 53464 1 220 439 LYS . 53464 1 221 440 SER . 53464 1 222 441 LEU . 53464 1 223 442 SER . 53464 1 224 443 LEU . 53464 1 225 444 SER . 53464 1 226 445 PRO . 53464 1 227 446 GLY . 53464 1 228 447 GLU . 53464 1 229 448 ASN . 53464 1 230 449 LEU . 53464 1 231 450 TYR . 53464 1 232 451 PHE . 53464 1 233 452 GLN . 53464 1 234 453 GLY . 53464 1 235 454 PRO . 53464 1 236 455 GLY . 53464 1 237 456 GLY . 53464 1 238 457 GLY . 53464 1 239 458 SER . 53464 1 240 459 HIS . 53464 1 241 460 HIS . 53464 1 242 461 HIS . 53464 1 243 462 HIS . 53464 1 244 463 HIS . 53464 1 245 464 HIS . 53464 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 . MET 1 1 53464 1 . ASP 2 2 53464 1 . LYS 3 3 53464 1 . THR 4 4 53464 1 . HIS 5 5 53464 1 . THR 6 6 53464 1 . CYS 7 7 53464 1 . PRO 8 8 53464 1 . PRO 9 9 53464 1 . CYS 10 10 53464 1 . PRO 11 11 53464 1 . ALA 12 12 53464 1 . PRO 13 13 53464 1 . GLU 14 14 53464 1 . LEU 15 15 53464 1 . LEU 16 16 53464 1 . GLY 17 17 53464 1 . GLY 18 18 53464 1 . PRO 19 19 53464 1 . SER 20 20 53464 1 . VAL 21 21 53464 1 . PHE 22 22 53464 1 . LEU 23 23 53464 1 . PHE 24 24 53464 1 . PRO 25 25 53464 1 . PRO 26 26 53464 1 . LYS 27 27 53464 1 . PRO 28 28 53464 1 . LYS 29 29 53464 1 . ASP 30 30 53464 1 . THR 31 31 53464 1 . LEU 32 32 53464 1 . MET 33 33 53464 1 . ILE 34 34 53464 1 . SER 35 35 53464 1 . ARG 36 36 53464 1 . THR 37 37 53464 1 . PRO 38 38 53464 1 . GLU 39 39 53464 1 . VAL 40 40 53464 1 . THR 41 41 53464 1 . CYS 42 42 53464 1 . VAL 43 43 53464 1 . VAL 44 44 53464 1 . VAL 45 45 53464 1 . ASP 46 46 53464 1 . VAL 47 47 53464 1 . SER 48 48 53464 1 . HIS 49 49 53464 1 . GLU 50 50 53464 1 . ASP 51 51 53464 1 . PRO 52 52 53464 1 . GLU 53 53 53464 1 . VAL 54 54 53464 1 . LYS 55 55 53464 1 . PHE 56 56 53464 1 . ASN 57 57 53464 1 . TRP 58 58 53464 1 . TYR 59 59 53464 1 . VAL 60 60 53464 1 . ASP 61 61 53464 1 . GLY 62 62 53464 1 . VAL 63 63 53464 1 . GLU 64 64 53464 1 . VAL 65 65 53464 1 . HIS 66 66 53464 1 . ASN 67 67 53464 1 . ALA 68 68 53464 1 . LYS 69 69 53464 1 . THR 70 70 53464 1 . LYS 71 71 53464 1 . PRO 72 72 53464 1 . ARG 73 73 53464 1 . GLU 74 74 53464 1 . GLU 75 75 53464 1 . GLN 76 76 53464 1 . TYR 77 77 53464 1 . ASN 78 78 53464 1 . SER 79 79 53464 1 . THR 80 80 53464 1 . TYR 81 81 53464 1 . ARG 82 82 53464 1 . VAL 83 83 53464 1 . VAL 84 84 53464 1 . SER 85 85 53464 1 . VAL 86 86 53464 1 . LEU 87 87 53464 1 . THR 88 88 53464 1 . VAL 89 89 53464 1 . LEU 90 90 53464 1 . HIS 91 91 53464 1 . GLN 92 92 53464 1 . ASP 93 93 53464 1 . TRP 94 94 53464 1 . LEU 95 95 53464 1 . ASN 96 96 53464 1 . GLY 97 97 53464 1 . LYS 98 98 53464 1 . GLU 99 99 53464 1 . TYR 100 100 53464 1 . LYS 101 101 53464 1 . CYS 102 102 53464 1 . LYS 103 103 53464 1 . VAL 104 104 53464 1 . SER 105 105 53464 1 . ASN 106 106 53464 1 . LYS 107 107 53464 1 . ALA 108 108 53464 1 . LEU 109 109 53464 1 . PRO 110 110 53464 1 . ALA 111 111 53464 1 . PRO 112 112 53464 1 . ILE 113 113 53464 1 . GLU 114 114 53464 1 . LYS 115 115 53464 1 . THR 116 116 53464 1 . ILE 117 117 53464 1 . SER 118 118 53464 1 . LYS 119 119 53464 1 . ALA 120 120 53464 1 . LYS 121 121 53464 1 . GLY 122 122 53464 1 . GLN 123 123 53464 1 . PRO 124 124 53464 1 . ARG 125 125 53464 1 . GLU 126 126 53464 1 . PRO 127 127 53464 1 . GLN 128 128 53464 1 . VAL 129 129 53464 1 . TYR 130 130 53464 1 . THR 131 131 53464 1 . LEU 132 132 53464 1 . PRO 133 133 53464 1 . PRO 134 134 53464 1 . SER 135 135 53464 1 . ARG 136 136 53464 1 . ASP 137 137 53464 1 . GLU 138 138 53464 1 . LEU 139 139 53464 1 . THR 140 140 53464 1 . LYS 141 141 53464 1 . ASN 142 142 53464 1 . GLN 143 143 53464 1 . VAL 144 144 53464 1 . SER 145 145 53464 1 . LEU 146 146 53464 1 . THR 147 147 53464 1 . CYS 148 148 53464 1 . LEU 149 149 53464 1 . VAL 150 150 53464 1 . LYS 151 151 53464 1 . GLY 152 152 53464 1 . PHE 153 153 53464 1 . TYR 154 154 53464 1 . PRO 155 155 53464 1 . SER 156 156 53464 1 . ASP 157 157 53464 1 . ILE 158 158 53464 1 . ALA 159 159 53464 1 . VAL 160 160 53464 1 . GLU 161 161 53464 1 . TRP 162 162 53464 1 . GLU 163 163 53464 1 . SER 164 164 53464 1 . ASN 165 165 53464 1 . GLY 166 166 53464 1 . GLN 167 167 53464 1 . PRO 168 168 53464 1 . GLU 169 169 53464 1 . ASN 170 170 53464 1 . ASN 171 171 53464 1 . TYR 172 172 53464 1 . LYS 173 173 53464 1 . THR 174 174 53464 1 . THR 175 175 53464 1 . PRO 176 176 53464 1 . PRO 177 177 53464 1 . VAL 178 178 53464 1 . LEU 179 179 53464 1 . ASP 180 180 53464 1 . SER 181 181 53464 1 . ASP 182 182 53464 1 . GLY 183 183 53464 1 . SER 184 184 53464 1 . PHE 185 185 53464 1 . PHE 186 186 53464 1 . LEU 187 187 53464 1 . TYR 188 188 53464 1 . SER 189 189 53464 1 . LYS 190 190 53464 1 . LEU 191 191 53464 1 . THR 192 192 53464 1 . VAL 193 193 53464 1 . ASP 194 194 53464 1 . LYS 195 195 53464 1 . SER 196 196 53464 1 . ARG 197 197 53464 1 . TRP 198 198 53464 1 . GLN 199 199 53464 1 . GLN 200 200 53464 1 . GLY 201 201 53464 1 . ASN 202 202 53464 1 . VAL 203 203 53464 1 . PHE 204 204 53464 1 . SER 205 205 53464 1 . CYS 206 206 53464 1 . SER 207 207 53464 1 . VAL 208 208 53464 1 . MET 209 209 53464 1 . HIS 210 210 53464 1 . GLU 211 211 53464 1 . ALA 212 212 53464 1 . LEU 213 213 53464 1 . HIS 214 214 53464 1 . ASN 215 215 53464 1 . HIS 216 216 53464 1 . TYR 217 217 53464 1 . THR 218 218 53464 1 . GLN 219 219 53464 1 . LYS 220 220 53464 1 . SER 221 221 53464 1 . LEU 222 222 53464 1 . SER 223 223 53464 1 . LEU 224 224 53464 1 . SER 225 225 53464 1 . PRO 226 226 53464 1 . GLY 227 227 53464 1 . GLU 228 228 53464 1 . ASN 229 229 53464 1 . LEU 230 230 53464 1 . TYR 231 231 53464 1 . PHE 232 232 53464 1 . GLN 233 233 53464 1 . GLY 234 234 53464 1 . PRO 235 235 53464 1 . GLY 236 236 53464 1 . GLY 237 237 53464 1 . GLY 238 238 53464 1 . SER 239 239 53464 1 . HIS 240 240 53464 1 . HIS 241 241 53464 1 . HIS 242 242 53464 1 . HIS 243 243 53464 1 . HIS 244 244 53464 1 . HIS 245 245 53464 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 53464 _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 . . . . . . . . . . . . . 53464 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 53464 _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 . 'cell free synthesis' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'pIVEX 2.3d' . . . 53464 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53464 _Sample.ID 1 _Sample.Name 'Fc U-[15N, 13C] 0.3M' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 'Non-glycosylated IgG1 Fc fragment' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 53464 1 2 NaOAc 'natural abundance' . . . . . . 10 . . mM . . . . 53464 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53464 _Sample.ID 2 _Sample.Name 'Fc U-[15N, 13C] 0.7M' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 'Non-glycosylated IgG1 Fc fragment' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.7 . . mM . . . . 53464 2 2 NaOAc 'natural abundance' . . . . . . 10 . . mM . . . . 53464 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 53464 _Sample.ID 3 _Sample.Name 'Fc Ala, Ile-d1, Met, Thr, Val-g1/g2: 13CH3' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Non-glycosylated IgG1 Fc fragment' 'Ala, Ile-d1, Met, Thr, Val-g1/g2: 13CH3' . . 1 $entity_1 . . 1.6 . . mM . . . . 53464 3 2 NaOAc 'natural abundance' . . . . . . 10 . . mM . . . . 53464 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 53464 _Sample.ID 4 _Sample.Name 'Fc Leu-d1,d2: 13CH3' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Non-glycosylated IgG1 Fc fragment' 'Leu-d1,d2: 13CH3' . . 1 $entity_1 . . 0.79 . . mM . . . . 53464 4 2 NaOAc 'natural abundance' . . . . . . 10 . . mM . . . . 53464 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 53464 _Sample.ID 5 _Sample.Name 'Fc Val-g1,g2: 13CH3' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Non-glycosylated IgG1 Fc fragment' 'Val-g1,g2: 13CH3' . . 1 $entity_1 . . 0.23 . . mM . . . . 53464 5 2 NaOAc 'natural abundance' . . . . . . 10 . . mM . . . . 53464 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 53464 _Sample.ID 6 _Sample.Name 'Fc Met, Val-g1/g2: 13CH3' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Non-glycosylated IgG1 Fc fragment' 'Met, Val-g1/g2: 13CH3' . . 1 $entity_1 . . 0.16 . . mM . . . . 53464 6 2 NaOAc 'natural abundance' . . . . . . 10 . . mM . . . . 53464 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 53464 _Sample.ID 7 _Sample.Name 'Fc Ile-d1, Thr: 13CH3' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Non-glycosylated IgG1 Fc fragment' 'Ile-d1, Thr: 13CH3' . . 1 $entity_1 . . 0.16 . . mM . . . . 53464 7 2 NaOAc 'natural abundance' . . . . . . 10 . . mM . . . . 53464 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 53464 _Sample.ID 8 _Sample.Name 'Fc Ala: 13CH3' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Non-glycosylated IgG1 Fc fragment' 'Ala: 13CH3' . . 1 $entity_1 . . 0.23 . . mM . . . . 53464 8 2 NaOAc 'natural abundance' . . . . . . 10 . . mM . . . . 53464 8 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 53464 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standart conditions' _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 'ionic strength' 0.01 . M 53464 1 pH 5 . pH 53464 1 pressure 1 . atm 53464 1 temperature 323 . K 53464 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53464 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53464 1 processing . 53464 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53464 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53464 2 'data analysis' . 53464 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53464 _Software.ID 3 _Software.Type . _Software.Name Chimera _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53464 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53464 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53464 4 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 53464 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 53464 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 53464 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker 850' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 53464 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 'Bruker 950' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 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 53464 _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-15N TROSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53464 1 2 '3D HNCO' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53464 1 3 '3D HNCA' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53464 1 4 '2D 1H-13C CT-SOFAST' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53464 1 5 '3D (H)CCH-TOCSY' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53464 1 6 '3D CCH methyl NOESY' yes no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 53464 1 7 '3D CCH methyl NOESY' yes no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53464 1 8 '2D 1H-13C CT-SOFAST' yes no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53464 1 9 '2D 1H-13C SOFAST' yes no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53464 1 10 '3D CCH methyl NOESY' yes no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 53464 1 11 '2D 1H-13C SOFAST' yes no no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53464 1 12 '2D 1H-13C SOFAST' yes no no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53464 1 13 '2D 1H-13C SOFAST' yes no no . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53464 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N TROSY' 1_TROSY.zip . 'NMR experiment directory' . . 53464 1 2 '3D HNCO' 2_HNCO.zip . 'NMR experiment directory' . . 53464 1 3 '3D HNCA' 3_HNCA.zip . 'NMR experiment directory' . . 53464 1 4 '2D 1H-13C CT-SOFAST' 4_CT-SOFAST-U15N13C.zip . 'NMR experiment directory' . . 53464 1 5 '3D (H)CCH-TOCSY' 5_hCCH.zip . 'NMR experiment directory' . . 53464 1 6 '3D CCH methyl NOESY' 6_NOESY_AIMVT.zip . 'NMR experiment directory' . . 53464 1 7 '3D CCH methyl NOESY' 7_NOESY_L.zip . 'NMR experiment directory' . . 53464 1 8 '2D 1H-13C CT-SOFAST' 8_CT_L.zip . 'NMR experiment directory' . . 53464 1 9 '2D 1H-13C SOFAST' 9_SOFAST_L.zip . 'NMR experiment directory' . . 53464 1 10 '3D CCH methyl NOESY' 10_NOESY_V.zip . 'NMR experiment directory' . . 53464 1 11 '2D 1H-13C SOFAST' 11_SOFAST_MV.zip . 'NMR experiment directory' . . 53464 1 12 '2D 1H-13C SOFAST' 12_SOFAST_IT.zip . 'NMR experiment directory' . . 53464 1 13 '2D 1H-13C SOFAST' 13_SOFAST_A.zip . 'NMR experiment directory' . . 53464 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 53464 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shifts of methyl group resonances of the non-glycosylated IgG1 Fc' _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 na indirect 0.25 . . . . . 53464 1 H 1 DSS 'methyl protons' . . . . ppm 0 na direct 1 . . . . . 53464 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 53464 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shifts of methyl group resonances of the non-glycosylated IgG1 Fc' _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-15N TROSY' . . . 53464 1 2 '3D HNCO' . . . 53464 1 3 '3D HNCA' . . . 53464 1 4 '2D 1H-13C CT-SOFAST' . . . 53464 1 5 '3D (H)CCH-TOCSY' . . . 53464 1 6 '3D CCH methyl NOESY' . . . 53464 1 7 '3D CCH methyl NOESY' . . . 53464 1 8 '2D 1H-13C CT-SOFAST' . . . 53464 1 9 '2D 1H-13C SOFAST' . . . 53464 1 10 '3D CCH methyl NOESY' . . . 53464 1 11 '2D 1H-13C SOFAST' . . . 53464 1 12 '2D 1H-13C SOFAST' . . . 53464 1 13 '2D 1H-13C SOFAST' . . . 53464 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 2 $software_2 . . 53464 1 3 $software_3 . . 53464 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 MET HE1 H 1 2.03 0.01 . 1 . . . . . 220 MET HE . 53464 1 2 . 1 . 1 1 1 MET HE2 H 1 2.03 0.01 . 1 . . . . . 220 MET HE . 53464 1 3 . 1 . 1 1 1 MET HE3 H 1 2.03 0.01 . 1 . . . . . 220 MET HE . 53464 1 4 . 1 . 1 1 1 MET CE C 13 16.84 0.05 . 1 . . . . . 220 MET CE . 53464 1 5 . 1 . 1 6 6 THR HG21 H 1 1.07 0.01 . 1 . . . . . 225 THR HG2 . 53464 1 6 . 1 . 1 6 6 THR HG22 H 1 1.07 0.01 . 1 . . . . . 225 THR HG2 . 53464 1 7 . 1 . 1 6 6 THR HG23 H 1 1.07 0.01 . 1 . . . . . 225 THR HG2 . 53464 1 8 . 1 . 1 6 6 THR CG2 C 13 21.57 0.05 . 1 . . . . . 225 THR CG2 . 53464 1 9 . 1 . 1 12 12 ALA HB1 H 1 1.38 0.01 . 1 . . . . . 231 ALA HB . 53464 1 10 . 1 . 1 12 12 ALA HB2 H 1 1.38 0.01 . 1 . . . . . 231 ALA HB . 53464 1 11 . 1 . 1 12 12 ALA HB3 H 1 1.38 0.01 . 1 . . . . . 231 ALA HB . 53464 1 12 . 1 . 1 12 12 ALA CB C 13 18.11 0.05 . 1 . . . . . 231 ALA CB . 53464 1 13 . 1 . 1 15 15 LEU HD11 H 1 0.8 0.01 . 2 . . . . . 234 LEU HD1 . 53464 1 14 . 1 . 1 15 15 LEU HD12 H 1 0.8 0.01 . 2 . . . . . 234 LEU HD1 . 53464 1 15 . 1 . 1 15 15 LEU HD13 H 1 0.8 0.01 . 2 . . . . . 234 LEU HD1 . 53464 1 16 . 1 . 1 15 15 LEU HD21 H 1 0.86 0.01 . 2 . . . . . 234 LEU HD2 . 53464 1 17 . 1 . 1 15 15 LEU HD22 H 1 0.86 0.01 . 2 . . . . . 234 LEU HD2 . 53464 1 18 . 1 . 1 15 15 LEU HD23 H 1 0.86 0.01 . 2 . . . . . 234 LEU HD2 . 53464 1 19 . 1 . 1 15 15 LEU CD1 C 13 23.57 0.05 . 2 . . . . . 234 LEU CD1 . 53464 1 20 . 1 . 1 15 15 LEU CD2 C 13 25.11 0.05 . 2 . . . . . 234 LEU CD2 . 53464 1 21 . 1 . 1 16 16 LEU HD11 H 1 0.81 0.01 . 2 . . . . . 235 LEU HD1 . 53464 1 22 . 1 . 1 16 16 LEU HD12 H 1 0.81 0.01 . 2 . . . . . 235 LEU HD1 . 53464 1 23 . 1 . 1 16 16 LEU HD13 H 1 0.81 0.01 . 2 . . . . . 235 LEU HD1 . 53464 1 24 . 1 . 1 16 16 LEU HD21 H 1 0.86 0.01 . 2 . . . . . 235 LEU HD2 . 53464 1 25 . 1 . 1 16 16 LEU HD22 H 1 0.86 0.01 . 2 . . . . . 235 LEU HD2 . 53464 1 26 . 1 . 1 16 16 LEU HD23 H 1 0.86 0.01 . 2 . . . . . 235 LEU HD2 . 53464 1 27 . 1 . 1 16 16 LEU CD1 C 13 23.81 0.05 . 2 . . . . . 235 LEU CD1 . 53464 1 28 . 1 . 1 16 16 LEU CD2 C 13 25.11 0.05 . 2 . . . . . 235 LEU CD2 . 53464 1 29 . 1 . 1 21 21 VAL HG11 H 1 0.65 0.01 . 2 . . . . . 240 VAL HG1 . 53464 1 30 . 1 . 1 21 21 VAL HG12 H 1 0.65 0.01 . 2 . . . . . 240 VAL HG1 . 53464 1 31 . 1 . 1 21 21 VAL HG13 H 1 0.65 0.01 . 2 . . . . . 240 VAL HG1 . 53464 1 32 . 1 . 1 21 21 VAL HG21 H 1 0.69 0.01 . 2 . . . . . 240 VAL HG2 . 53464 1 33 . 1 . 1 21 21 VAL HG22 H 1 0.69 0.01 . 2 . . . . . 240 VAL HG2 . 53464 1 34 . 1 . 1 21 21 VAL HG23 H 1 0.69 0.01 . 2 . . . . . 240 VAL HG2 . 53464 1 35 . 1 . 1 21 21 VAL CG1 C 13 21.61 0.05 . 2 . . . . . 240 VAL CG1 . 53464 1 36 . 1 . 1 21 21 VAL CG2 C 13 22.63 0.05 . 2 . . . . . 240 VAL CG2 . 53464 1 37 . 1 . 1 23 23 LEU HD11 H 1 0.64 0.01 . 2 . . . . . 242 LEU HD1 . 53464 1 38 . 1 . 1 23 23 LEU HD12 H 1 0.64 0.01 . 2 . . . . . 242 LEU HD1 . 53464 1 39 . 1 . 1 23 23 LEU HD13 H 1 0.64 0.01 . 2 . . . . . 242 LEU HD1 . 53464 1 40 . 1 . 1 23 23 LEU HD21 H 1 0.75 0.01 . 2 . . . . . 242 LEU HD2 . 53464 1 41 . 1 . 1 23 23 LEU HD22 H 1 0.75 0.01 . 2 . . . . . 242 LEU HD2 . 53464 1 42 . 1 . 1 23 23 LEU HD23 H 1 0.75 0.01 . 2 . . . . . 242 LEU HD2 . 53464 1 43 . 1 . 1 23 23 LEU CD1 C 13 23.76 0.05 . 2 . . . . . 242 LEU CD1 . 53464 1 44 . 1 . 1 23 23 LEU CD2 C 13 27.59 0.05 . 2 . . . . . 242 LEU CD2 . 53464 1 45 . 1 . 1 31 31 THR HG21 H 1 0.62 0.01 . 1 . . . . . 250 THR HG2 . 53464 1 46 . 1 . 1 31 31 THR HG22 H 1 0.62 0.01 . 1 . . . . . 250 THR HG2 . 53464 1 47 . 1 . 1 31 31 THR HG23 H 1 0.62 0.01 . 1 . . . . . 250 THR HG2 . 53464 1 48 . 1 . 1 31 31 THR CG2 C 13 23.00 0.05 . 1 . . . . . 250 THR CG2 . 53464 1 49 . 1 . 1 32 32 LEU HD11 H 1 0.35 0.01 . 2 . . . . . 251 LEU HD1 . 53464 1 50 . 1 . 1 32 32 LEU HD12 H 1 0.35 0.01 . 2 . . . . . 251 LEU HD1 . 53464 1 51 . 1 . 1 32 32 LEU HD13 H 1 0.35 0.01 . 2 . . . . . 251 LEU HD1 . 53464 1 52 . 1 . 1 32 32 LEU HD21 H 1 0.05 0.01 . 2 . . . . . 251 LEU HD2 . 53464 1 53 . 1 . 1 32 32 LEU HD22 H 1 0.05 0.01 . 2 . . . . . 251 LEU HD2 . 53464 1 54 . 1 . 1 32 32 LEU HD23 H 1 0.05 0.01 . 2 . . . . . 251 LEU HD2 . 53464 1 55 . 1 . 1 32 32 LEU CD1 C 13 25.04 0.05 . 2 . . . . . 251 LEU CD1 . 53464 1 56 . 1 . 1 32 32 LEU CD2 C 13 20.72 0.05 . 2 . . . . . 251 LEU CD2 . 53464 1 57 . 1 . 1 33 33 MET HE1 H 1 1.94 0.01 . 1 . . . . . 252 MET HE . 53464 1 58 . 1 . 1 33 33 MET HE2 H 1 1.94 0.01 . 1 . . . . . 252 MET HE . 53464 1 59 . 1 . 1 33 33 MET HE3 H 1 1.94 0.01 . 1 . . . . . 252 MET HE . 53464 1 60 . 1 . 1 33 33 MET CE C 13 17.36 0.05 . 1 . . . . . 252 MET CE . 53464 1 61 . 1 . 1 34 34 ILE HG21 H 1 0.71 0.01 . 1 . . . . . 253 ILE HG2 . 53464 1 62 . 1 . 1 34 34 ILE HG22 H 1 0.71 0.01 . 1 . . . . . 253 ILE HG2 . 53464 1 63 . 1 . 1 34 34 ILE HG23 H 1 0.71 0.01 . 1 . . . . . 253 ILE HG2 . 53464 1 64 . 1 . 1 34 34 ILE HD11 H 1 0.57 0.01 . 1 . . . . . 253 ILE HD . 53464 1 65 . 1 . 1 34 34 ILE HD12 H 1 0.57 0.01 . 1 . . . . . 253 ILE HD . 53464 1 66 . 1 . 1 34 34 ILE HD13 H 1 0.57 0.01 . 1 . . . . . 253 ILE HD . 53464 1 67 . 1 . 1 34 34 ILE CG2 C 13 17.82 0.05 . 1 . . . . . 253 ILE CG2 . 53464 1 68 . 1 . 1 34 34 ILE CD1 C 13 12.95 0.05 . 1 . . . . . 253 ILE CD1 . 53464 1 69 . 1 . 1 37 37 THR HG21 H 1 1.05 0.01 . 1 . . . . . 256 THR HG2 . 53464 1 70 . 1 . 1 37 37 THR HG22 H 1 1.05 0.01 . 1 . . . . . 256 THR HG2 . 53464 1 71 . 1 . 1 37 37 THR HG23 H 1 1.05 0.01 . 1 . . . . . 256 THR HG2 . 53464 1 72 . 1 . 1 37 37 THR CG2 C 13 21.9 0.05 . 1 . . . . . 256 THR CG2 . 53464 1 73 . 1 . 1 40 40 VAL HG11 H 1 0.4 0.01 . 2 . . . . . 259 VAL HG1 . 53464 1 74 . 1 . 1 40 40 VAL HG12 H 1 0.4 0.01 . 2 . . . . . 259 VAL HG1 . 53464 1 75 . 1 . 1 40 40 VAL HG13 H 1 0.4 0.01 . 2 . . . . . 259 VAL HG1 . 53464 1 76 . 1 . 1 40 40 VAL HG21 H 1 0.83 0.01 . 2 . . . . . 259 VAL HG2 . 53464 1 77 . 1 . 1 40 40 VAL HG22 H 1 0.83 0.01 . 2 . . . . . 259 VAL HG2 . 53464 1 78 . 1 . 1 40 40 VAL HG23 H 1 0.83 0.01 . 2 . . . . . 259 VAL HG2 . 53464 1 79 . 1 . 1 40 40 VAL CG1 C 13 22.07 0.05 . 2 . . . . . 259 VAL CG1 . 53464 1 80 . 1 . 1 40 40 VAL CG2 C 13 23.04 0.05 . 2 . . . . . 259 VAL CG2 . 53464 1 81 . 1 . 1 41 41 THR HG21 H 1 1.27 0.01 . 1 . . . . . 260 THR HG2 . 53464 1 82 . 1 . 1 41 41 THR HG22 H 1 1.27 0.01 . 1 . . . . . 260 THR HG2 . 53464 1 83 . 1 . 1 41 41 THR HG23 H 1 1.27 0.01 . 1 . . . . . 260 THR HG2 . 53464 1 84 . 1 . 1 41 41 THR CG2 C 13 22.91 0.05 . 1 . . . . . 260 THR CG2 . 53464 1 85 . 1 . 1 43 43 VAL HG11 H 1 1.03 0.01 . 2 . . . . . 262 VAL HG1 . 53464 1 86 . 1 . 1 43 43 VAL HG12 H 1 1.03 0.01 . 2 . . . . . 262 VAL HG1 . 53464 1 87 . 1 . 1 43 43 VAL HG13 H 1 1.03 0.01 . 2 . . . . . 262 VAL HG1 . 53464 1 88 . 1 . 1 43 43 VAL HG21 H 1 0.94 0.01 . 2 . . . . . 262 VAL HG2 . 53464 1 89 . 1 . 1 43 43 VAL HG22 H 1 0.94 0.01 . 2 . . . . . 262 VAL HG2 . 53464 1 90 . 1 . 1 43 43 VAL HG23 H 1 0.94 0.01 . 2 . . . . . 262 VAL HG2 . 53464 1 91 . 1 . 1 43 43 VAL CG1 C 13 22.14 0.05 . 2 . . . . . 262 VAL CG1 . 53464 1 92 . 1 . 1 43 43 VAL CG2 C 13 21.3 0.05 . 2 . . . . . 262 VAL CG2 . 53464 1 93 . 1 . 1 44 44 VAL HG11 H 1 0.88 0.01 . 2 . . . . . 263 VAL HG1 . 53464 1 94 . 1 . 1 44 44 VAL HG12 H 1 0.88 0.01 . 2 . . . . . 263 VAL HG1 . 53464 1 95 . 1 . 1 44 44 VAL HG13 H 1 0.88 0.01 . 2 . . . . . 263 VAL HG1 . 53464 1 96 . 1 . 1 44 44 VAL HG21 H 1 0.79 0.01 . 2 . . . . . 263 VAL HG2 . 53464 1 97 . 1 . 1 44 44 VAL HG22 H 1 0.79 0.01 . 2 . . . . . 263 VAL HG2 . 53464 1 98 . 1 . 1 44 44 VAL HG23 H 1 0.79 0.01 . 2 . . . . . 263 VAL HG2 . 53464 1 99 . 1 . 1 44 44 VAL CG1 C 13 23.45 0.05 . 2 . . . . . 263 VAL CG1 . 53464 1 100 . 1 . 1 44 44 VAL CG2 C 13 21.75 0.05 . 2 . . . . . 263 VAL CG2 . 53464 1 101 . 1 . 1 45 45 VAL HG11 H 1 0.95 0.01 . 2 . . . . . 264 VAL HG1 . 53464 1 102 . 1 . 1 45 45 VAL HG12 H 1 0.95 0.01 . 2 . . . . . 264 VAL HG1 . 53464 1 103 . 1 . 1 45 45 VAL HG13 H 1 0.95 0.01 . 2 . . . . . 264 VAL HG1 . 53464 1 104 . 1 . 1 45 45 VAL HG21 H 1 0.95 0.01 . 2 . . . . . 264 VAL HG2 . 53464 1 105 . 1 . 1 45 45 VAL HG22 H 1 0.95 0.01 . 2 . . . . . 264 VAL HG2 . 53464 1 106 . 1 . 1 45 45 VAL HG23 H 1 0.95 0.01 . 2 . . . . . 264 VAL HG2 . 53464 1 107 . 1 . 1 45 45 VAL CG1 C 13 20.21 0.05 . 2 . . . . . 264 VAL CG1 . 53464 1 108 . 1 . 1 45 45 VAL CG2 C 13 22.08 0.05 . 2 . . . . . 264 VAL CG2 . 53464 1 109 . 1 . 1 47 47 VAL HG11 H 1 0.93 0.01 . 2 . . . . . 266 VAL HG1 . 53464 1 110 . 1 . 1 47 47 VAL HG12 H 1 0.93 0.01 . 2 . . . . . 266 VAL HG1 . 53464 1 111 . 1 . 1 47 47 VAL HG13 H 1 0.93 0.01 . 2 . . . . . 266 VAL HG1 . 53464 1 112 . 1 . 1 47 47 VAL CG1 C 13 21.79 0.05 . 2 . . . . . 266 VAL CG1 . 53464 1 113 . 1 . 1 54 54 VAL HG11 H 1 0.28 0.01 . 2 . . . . . 273 VAL HG1 . 53464 1 114 . 1 . 1 54 54 VAL HG12 H 1 0.28 0.01 . 2 . . . . . 273 VAL HG1 . 53464 1 115 . 1 . 1 54 54 VAL HG13 H 1 0.28 0.01 . 2 . . . . . 273 VAL HG1 . 53464 1 116 . 1 . 1 54 54 VAL HG21 H 1 0.73 0.01 . 2 . . . . . 273 VAL HG2 . 53464 1 117 . 1 . 1 54 54 VAL HG22 H 1 0.73 0.01 . 2 . . . . . 273 VAL HG2 . 53464 1 118 . 1 . 1 54 54 VAL HG23 H 1 0.73 0.01 . 2 . . . . . 273 VAL HG2 . 53464 1 119 . 1 . 1 54 54 VAL CG1 C 13 22.87 0.05 . 2 . . . . . 273 VAL CG1 . 53464 1 120 . 1 . 1 54 54 VAL CG2 C 13 22.38 0.05 . 2 . . . . . 273 VAL CG2 . 53464 1 121 . 1 . 1 60 60 VAL HG11 H 1 0.46 0.01 . 2 . . . . . 279 VAL HG1 . 53464 1 122 . 1 . 1 60 60 VAL HG12 H 1 0.46 0.01 . 2 . . . . . 279 VAL HG1 . 53464 1 123 . 1 . 1 60 60 VAL HG13 H 1 0.46 0.01 . 2 . . . . . 279 VAL HG1 . 53464 1 124 . 1 . 1 60 60 VAL HG21 H 1 0.9 0.01 . 2 . . . . . 279 VAL HG2 . 53464 1 125 . 1 . 1 60 60 VAL HG22 H 1 0.9 0.01 . 2 . . . . . 279 VAL HG2 . 53464 1 126 . 1 . 1 60 60 VAL HG23 H 1 0.9 0.01 . 2 . . . . . 279 VAL HG2 . 53464 1 127 . 1 . 1 60 60 VAL CG1 C 13 20.47 0.05 . 2 . . . . . 279 VAL CG1 . 53464 1 128 . 1 . 1 60 60 VAL CG2 C 13 21.47 0.05 . 2 . . . . . 279 VAL CG2 . 53464 1 129 . 1 . 1 63 63 VAL HG11 H 1 0.92 0.01 . 2 . . . . . 282 VAL HG1 . 53464 1 130 . 1 . 1 63 63 VAL HG12 H 1 0.92 0.01 . 2 . . . . . 282 VAL HG1 . 53464 1 131 . 1 . 1 63 63 VAL HG13 H 1 0.92 0.01 . 2 . . . . . 282 VAL HG1 . 53464 1 132 . 1 . 1 63 63 VAL HG21 H 1 0.95 0.01 . 2 . . . . . 282 VAL HG2 . 53464 1 133 . 1 . 1 63 63 VAL HG22 H 1 0.95 0.01 . 2 . . . . . 282 VAL HG2 . 53464 1 134 . 1 . 1 63 63 VAL HG23 H 1 0.95 0.01 . 2 . . . . . 282 VAL HG2 . 53464 1 135 . 1 . 1 63 63 VAL CG1 C 13 21.21 0.05 . 2 . . . . . 282 VAL CG1 . 53464 1 136 . 1 . 1 63 63 VAL CG2 C 13 20.98 0.05 . 2 . . . . . 282 VAL CG2 . 53464 1 137 . 1 . 1 65 65 VAL HG11 H 1 0.71 0.01 . 2 . . . . . 284 VAL HG1 . 53464 1 138 . 1 . 1 65 65 VAL HG12 H 1 0.71 0.01 . 2 . . . . . 284 VAL HG1 . 53464 1 139 . 1 . 1 65 65 VAL HG13 H 1 0.71 0.01 . 2 . . . . . 284 VAL HG1 . 53464 1 140 . 1 . 1 65 65 VAL HG21 H 1 0.91 0.01 . 2 . . . . . 284 VAL HG2 . 53464 1 141 . 1 . 1 65 65 VAL HG22 H 1 0.91 0.01 . 2 . . . . . 284 VAL HG2 . 53464 1 142 . 1 . 1 65 65 VAL HG23 H 1 0.91 0.01 . 2 . . . . . 284 VAL HG2 . 53464 1 143 . 1 . 1 65 65 VAL CG1 C 13 19.7 0.05 . 2 . . . . . 284 VAL CG1 . 53464 1 144 . 1 . 1 65 65 VAL CG2 C 13 21.44 0.05 . 2 . . . . . 284 VAL CG2 . 53464 1 145 . 1 . 1 68 68 ALA HB1 H 1 0.81 0.01 . 1 . . . . . 287 ALA HB . 53464 1 146 . 1 . 1 68 68 ALA HB2 H 1 0.81 0.01 . 1 . . . . . 287 ALA HB . 53464 1 147 . 1 . 1 68 68 ALA HB3 H 1 0.81 0.01 . 1 . . . . . 287 ALA HB . 53464 1 148 . 1 . 1 68 68 ALA CB C 13 20.42 0.05 . 1 . . . . . 287 ALA CB . 53464 1 149 . 1 . 1 70 70 THR HG21 H 1 0.9 0.01 . 1 . . . . . 289 THR HG2 . 53464 1 150 . 1 . 1 70 70 THR HG22 H 1 0.9 0.01 . 1 . . . . . 289 THR HG2 . 53464 1 151 . 1 . 1 70 70 THR HG23 H 1 0.9 0.01 . 1 . . . . . 289 THR HG2 . 53464 1 152 . 1 . 1 70 70 THR CG2 C 13 21.27 0.05 . 1 . . . . . 289 THR CG2 . 53464 1 153 . 1 . 1 83 83 VAL HG11 H 1 1.16 0.01 . 2 . . . . . 302 VAL HG1 . 53464 1 154 . 1 . 1 83 83 VAL HG12 H 1 1.16 0.01 . 2 . . . . . 302 VAL HG1 . 53464 1 155 . 1 . 1 83 83 VAL HG13 H 1 1.16 0.01 . 2 . . . . . 302 VAL HG1 . 53464 1 156 . 1 . 1 83 83 VAL HG21 H 1 0.95 0.01 . 2 . . . . . 302 VAL HG2 . 53464 1 157 . 1 . 1 83 83 VAL HG22 H 1 0.95 0.01 . 2 . . . . . 302 VAL HG2 . 53464 1 158 . 1 . 1 83 83 VAL HG23 H 1 0.95 0.01 . 2 . . . . . 302 VAL HG2 . 53464 1 159 . 1 . 1 83 83 VAL CG1 C 13 22.35 0.05 . 2 . . . . . 302 VAL CG1 . 53464 1 160 . 1 . 1 83 83 VAL CG2 C 13 21.22 0.05 . 2 . . . . . 302 VAL CG2 . 53464 1 161 . 1 . 1 84 84 VAL HG11 H 1 0.77 0.01 . 2 . . . . . 303 VAL HG1 . 53464 1 162 . 1 . 1 84 84 VAL HG12 H 1 0.77 0.01 . 2 . . . . . 303 VAL HG1 . 53464 1 163 . 1 . 1 84 84 VAL HG13 H 1 0.77 0.01 . 2 . . . . . 303 VAL HG1 . 53464 1 164 . 1 . 1 84 84 VAL HG21 H 1 0.89 0.01 . 2 . . . . . 303 VAL HG2 . 53464 1 165 . 1 . 1 84 84 VAL HG22 H 1 0.89 0.01 . 2 . . . . . 303 VAL HG2 . 53464 1 166 . 1 . 1 84 84 VAL HG23 H 1 0.89 0.01 . 2 . . . . . 303 VAL HG2 . 53464 1 167 . 1 . 1 84 84 VAL CG1 C 13 21.91 0.05 . 2 . . . . . 303 VAL CG1 . 53464 1 168 . 1 . 1 84 84 VAL CG2 C 13 21.69 0.05 . 2 . . . . . 303 VAL CG2 . 53464 1 169 . 1 . 1 86 86 VAL HG11 H 1 0.6 0.01 . 2 . . . . . 305 VAL HG1 . 53464 1 170 . 1 . 1 86 86 VAL HG12 H 1 0.6 0.01 . 2 . . . . . 305 VAL HG1 . 53464 1 171 . 1 . 1 86 86 VAL HG13 H 1 0.6 0.01 . 2 . . . . . 305 VAL HG1 . 53464 1 172 . 1 . 1 86 86 VAL HG21 H 1 0.73 0.01 . 2 . . . . . 305 VAL HG2 . 53464 1 173 . 1 . 1 86 86 VAL HG22 H 1 0.73 0.01 . 2 . . . . . 305 VAL HG2 . 53464 1 174 . 1 . 1 86 86 VAL HG23 H 1 0.73 0.01 . 2 . . . . . 305 VAL HG2 . 53464 1 175 . 1 . 1 86 86 VAL CG1 C 13 21.77 0.05 . 2 . . . . . 305 VAL CG1 . 53464 1 176 . 1 . 1 86 86 VAL CG2 C 13 20.93 0.05 . 2 . . . . . 305 VAL CG2 . 53464 1 177 . 1 . 1 87 87 LEU HD11 H 1 0.15 0.01 . 2 . . . . . 306 LEU HD1 . 53464 1 178 . 1 . 1 87 87 LEU HD12 H 1 0.15 0.01 . 2 . . . . . 306 LEU HD1 . 53464 1 179 . 1 . 1 87 87 LEU HD13 H 1 0.15 0.01 . 2 . . . . . 306 LEU HD1 . 53464 1 180 . 1 . 1 87 87 LEU HD21 H 1 0.38 0.01 . 2 . . . . . 306 LEU HD2 . 53464 1 181 . 1 . 1 87 87 LEU HD22 H 1 0.38 0.01 . 2 . . . . . 306 LEU HD2 . 53464 1 182 . 1 . 1 87 87 LEU HD23 H 1 0.38 0.01 . 2 . . . . . 306 LEU HD2 . 53464 1 183 . 1 . 1 87 87 LEU CD1 C 13 22.95 0.05 . 2 . . . . . 306 LEU CD1 . 53464 1 184 . 1 . 1 87 87 LEU CD2 C 13 26.37 0.05 . 2 . . . . . 306 LEU CD2 . 53464 1 185 . 1 . 1 88 88 THR HG21 H 1 1.03 0.01 . 1 . . . . . 307 THR HG2 . 53464 1 186 . 1 . 1 88 88 THR HG22 H 1 1.03 0.01 . 1 . . . . . 307 THR HG2 . 53464 1 187 . 1 . 1 88 88 THR HG23 H 1 1.03 0.01 . 1 . . . . . 307 THR HG2 . 53464 1 188 . 1 . 1 88 88 THR CG2 C 13 22.35 0.05 . 1 . . . . . 307 THR CG2 . 53464 1 189 . 1 . 1 89 89 VAL HG11 H 1 0.38 0.01 . 2 . . . . . 308 VAL HG1 . 53464 1 190 . 1 . 1 89 89 VAL HG12 H 1 0.38 0.01 . 2 . . . . . 308 VAL HG1 . 53464 1 191 . 1 . 1 89 89 VAL HG13 H 1 0.38 0.01 . 2 . . . . . 308 VAL HG1 . 53464 1 192 . 1 . 1 89 89 VAL HG21 H 1 0.19 0.01 . 2 . . . . . 308 VAL HG2 . 53464 1 193 . 1 . 1 89 89 VAL HG22 H 1 0.19 0.01 . 2 . . . . . 308 VAL HG2 . 53464 1 194 . 1 . 1 89 89 VAL HG23 H 1 0.19 0.01 . 2 . . . . . 308 VAL HG2 . 53464 1 195 . 1 . 1 89 89 VAL CG1 C 13 23.38 0.05 . 2 . . . . . 308 VAL CG1 . 53464 1 196 . 1 . 1 89 89 VAL CG2 C 13 19.33 0.05 . 2 . . . . . 308 VAL CG2 . 53464 1 197 . 1 . 1 90 90 LEU HD11 H 1 0.95 0.01 . 2 . . . . . 309 LEU HD1 . 53464 1 198 . 1 . 1 90 90 LEU HD12 H 1 0.95 0.01 . 2 . . . . . 309 LEU HD1 . 53464 1 199 . 1 . 1 90 90 LEU HD13 H 1 0.95 0.01 . 2 . . . . . 309 LEU HD1 . 53464 1 200 . 1 . 1 90 90 LEU HD21 H 1 0.88 0.01 . 2 . . . . . 309 LEU HD2 . 53464 1 201 . 1 . 1 90 90 LEU HD22 H 1 0.88 0.01 . 2 . . . . . 309 LEU HD2 . 53464 1 202 . 1 . 1 90 90 LEU HD23 H 1 0.88 0.01 . 2 . . . . . 309 LEU HD2 . 53464 1 203 . 1 . 1 90 90 LEU CD1 C 13 24.87 0.05 . 2 . . . . . 309 LEU CD1 . 53464 1 204 . 1 . 1 90 90 LEU CD2 C 13 23.44 0.05 . 2 . . . . . 309 LEU CD2 . 53464 1 205 . 1 . 1 95 95 LEU HD11 H 1 0.84 0.01 . 2 . . . . . 314 LEU HD1 . 53464 1 206 . 1 . 1 95 95 LEU HD12 H 1 0.84 0.01 . 2 . . . . . 314 LEU HD1 . 53464 1 207 . 1 . 1 95 95 LEU HD13 H 1 0.84 0.01 . 2 . . . . . 314 LEU HD1 . 53464 1 208 . 1 . 1 95 95 LEU HD21 H 1 0.74 0.01 . 2 . . . . . 314 LEU HD2 . 53464 1 209 . 1 . 1 95 95 LEU HD22 H 1 0.74 0.01 . 2 . . . . . 314 LEU HD2 . 53464 1 210 . 1 . 1 95 95 LEU HD23 H 1 0.74 0.01 . 2 . . . . . 314 LEU HD2 . 53464 1 211 . 1 . 1 95 95 LEU CD1 C 13 25.4 0.05 . 2 . . . . . 314 LEU CD1 . 53464 1 212 . 1 . 1 95 95 LEU CD2 C 13 22.39 0.05 . 2 . . . . . 314 LEU CD2 . 53464 1 213 . 1 . 1 104 104 VAL HG11 H 1 0.3 0.01 . 2 . . . . . 323 VAL HG1 . 53464 1 214 . 1 . 1 104 104 VAL HG12 H 1 0.3 0.01 . 2 . . . . . 323 VAL HG1 . 53464 1 215 . 1 . 1 104 104 VAL HG13 H 1 0.3 0.01 . 2 . . . . . 323 VAL HG1 . 53464 1 216 . 1 . 1 104 104 VAL HG21 H 1 0.53 0.01 . 2 . . . . . 323 VAL HG2 . 53464 1 217 . 1 . 1 104 104 VAL HG22 H 1 0.53 0.01 . 2 . . . . . 323 VAL HG2 . 53464 1 218 . 1 . 1 104 104 VAL HG23 H 1 0.53 0.01 . 2 . . . . . 323 VAL HG2 . 53464 1 219 . 1 . 1 104 104 VAL CG1 C 13 20.7 0.05 . 2 . . . . . 323 VAL CG1 . 53464 1 220 . 1 . 1 104 104 VAL CG2 C 13 22.32 0.05 . 2 . . . . . 323 VAL CG2 . 53464 1 221 . 1 . 1 108 108 ALA HB1 H 1 1.32 0.01 . 1 . . . . . 327 ALA HB . 53464 1 222 . 1 . 1 108 108 ALA HB2 H 1 1.32 0.01 . 1 . . . . . 327 ALA HB . 53464 1 223 . 1 . 1 108 108 ALA HB3 H 1 1.32 0.01 . 1 . . . . . 327 ALA HB . 53464 1 224 . 1 . 1 108 108 ALA CB C 13 18.17 0.05 . 1 . . . . . 327 ALA CB . 53464 1 225 . 1 . 1 111 111 ALA HB1 H 1 1.25 0.01 . 1 . . . . . 330 ALA HB . 53464 1 226 . 1 . 1 111 111 ALA HB2 H 1 1.25 0.01 . 1 . . . . . 330 ALA HB . 53464 1 227 . 1 . 1 111 111 ALA HB3 H 1 1.25 0.01 . 1 . . . . . 330 ALA HB . 53464 1 228 . 1 . 1 111 111 ALA CB C 13 19.77 0.05 . 1 . . . . . 330 ALA CB . 53464 1 229 . 1 . 1 113 113 ILE HG21 H 1 0.75 0.01 . 1 . . . . . 332 ILE HG2 . 53464 1 230 . 1 . 1 113 113 ILE HG22 H 1 0.75 0.01 . 1 . . . . . 332 ILE HG2 . 53464 1 231 . 1 . 1 113 113 ILE HG23 H 1 0.75 0.01 . 1 . . . . . 332 ILE HG2 . 53464 1 232 . 1 . 1 113 113 ILE HD11 H 1 0.75 0.01 . 1 . . . . . 332 ILE HD . 53464 1 233 . 1 . 1 113 113 ILE HD12 H 1 0.75 0.01 . 1 . . . . . 332 ILE HD . 53464 1 234 . 1 . 1 113 113 ILE HD13 H 1 0.75 0.01 . 1 . . . . . 332 ILE HD . 53464 1 235 . 1 . 1 113 113 ILE CG2 C 13 17.75 0.05 . 1 . . . . . 332 ILE CG2 . 53464 1 236 . 1 . 1 113 113 ILE CD1 C 13 13.86 0.05 . 1 . . . . . 332 ILE CD1 . 53464 1 237 . 1 . 1 116 116 THR HG21 H 1 0.98 0.01 . 1 . . . . . 335 THR HG2 . 53464 1 238 . 1 . 1 116 116 THR HG22 H 1 0.98 0.01 . 1 . . . . . 335 THR HG2 . 53464 1 239 . 1 . 1 116 116 THR HG23 H 1 0.98 0.01 . 1 . . . . . 335 THR HG2 . 53464 1 240 . 1 . 1 116 116 THR CG2 C 13 21.72 0.05 . 1 . . . . . 335 THR CG2 . 53464 1 241 . 1 . 1 117 117 ILE HG21 H 1 1.08 0.01 . 1 . . . . . 336 ILE HG2 . 53464 1 242 . 1 . 1 117 117 ILE HG22 H 1 1.08 0.01 . 1 . . . . . 336 ILE HG2 . 53464 1 243 . 1 . 1 117 117 ILE HG23 H 1 1.08 0.01 . 1 . . . . . 336 ILE HG2 . 53464 1 244 . 1 . 1 117 117 ILE HD11 H 1 1.03 0.01 . 1 . . . . . 336 ILE HD . 53464 1 245 . 1 . 1 117 117 ILE HD12 H 1 1.03 0.01 . 1 . . . . . 336 ILE HD . 53464 1 246 . 1 . 1 117 117 ILE HD13 H 1 1.03 0.01 . 1 . . . . . 336 ILE HD . 53464 1 247 . 1 . 1 117 117 ILE CG2 C 13 17.92 0.05 . 1 . . . . . 336 ILE CG2 . 53464 1 248 . 1 . 1 117 117 ILE CD1 C 13 14.82 0.05 . 1 . . . . . 336 ILE CD1 . 53464 1 249 . 1 . 1 129 129 VAL HG11 H 1 0.42 0.01 . 2 . . . . . 348 VAL HG1 . 53464 1 250 . 1 . 1 129 129 VAL HG12 H 1 0.42 0.01 . 2 . . . . . 348 VAL HG1 . 53464 1 251 . 1 . 1 129 129 VAL HG13 H 1 0.42 0.01 . 2 . . . . . 348 VAL HG1 . 53464 1 252 . 1 . 1 129 129 VAL HG21 H 1 0.45 0.01 . 2 . . . . . 348 VAL HG2 . 53464 1 253 . 1 . 1 129 129 VAL HG22 H 1 0.45 0.01 . 2 . . . . . 348 VAL HG2 . 53464 1 254 . 1 . 1 129 129 VAL HG23 H 1 0.45 0.01 . 2 . . . . . 348 VAL HG2 . 53464 1 255 . 1 . 1 129 129 VAL CG1 C 13 21.14 0.05 . 2 . . . . . 348 VAL CG1 . 53464 1 256 . 1 . 1 129 129 VAL CG2 C 13 21.51 0.05 . 2 . . . . . 348 VAL CG2 . 53464 1 257 . 1 . 1 131 131 THR HG21 H 1 0.91 0.01 . 1 . . . . . 350 THR HG2 . 53464 1 258 . 1 . 1 131 131 THR HG22 H 1 0.91 0.01 . 1 . . . . . 350 THR HG2 . 53464 1 259 . 1 . 1 131 131 THR HG23 H 1 0.91 0.01 . 1 . . . . . 350 THR HG2 . 53464 1 260 . 1 . 1 131 131 THR CG2 C 13 23.75 0.05 . 1 . . . . . 350 THR CG2 . 53464 1 261 . 1 . 1 132 132 LEU HD11 H 1 0.88 0.01 . 2 . . . . . 351 LEU HD1 . 53464 1 262 . 1 . 1 132 132 LEU HD12 H 1 0.88 0.01 . 2 . . . . . 351 LEU HD1 . 53464 1 263 . 1 . 1 132 132 LEU HD13 H 1 0.88 0.01 . 2 . . . . . 351 LEU HD1 . 53464 1 264 . 1 . 1 132 132 LEU HD21 H 1 0.9 0.01 . 2 . . . . . 351 LEU HD2 . 53464 1 265 . 1 . 1 132 132 LEU HD22 H 1 0.9 0.01 . 2 . . . . . 351 LEU HD2 . 53464 1 266 . 1 . 1 132 132 LEU HD23 H 1 0.9 0.01 . 2 . . . . . 351 LEU HD2 . 53464 1 267 . 1 . 1 132 132 LEU CD1 C 13 23.76 0.05 . 2 . . . . . 351 LEU CD1 . 53464 1 268 . 1 . 1 132 132 LEU CD2 C 13 26.8 0.05 . 2 . . . . . 351 LEU CD2 . 53464 1 269 . 1 . 1 139 139 LEU HD11 H 1 0.81 0.01 . 2 . . . . . 358 LEU HD1 . 53464 1 270 . 1 . 1 139 139 LEU HD12 H 1 0.81 0.01 . 2 . . . . . 358 LEU HD1 . 53464 1 271 . 1 . 1 139 139 LEU HD13 H 1 0.81 0.01 . 2 . . . . . 358 LEU HD1 . 53464 1 272 . 1 . 1 139 139 LEU HD21 H 1 0.99 0.01 . 2 . . . . . 358 LEU HD2 . 53464 1 273 . 1 . 1 139 139 LEU HD22 H 1 0.99 0.01 . 2 . . . . . 358 LEU HD2 . 53464 1 274 . 1 . 1 139 139 LEU HD23 H 1 0.99 0.01 . 2 . . . . . 358 LEU HD2 . 53464 1 275 . 1 . 1 139 139 LEU CD1 C 13 22.66 0.05 . 2 . . . . . 358 LEU CD1 . 53464 1 276 . 1 . 1 139 139 LEU CD2 C 13 25.66 0.05 . 2 . . . . . 358 LEU CD2 . 53464 1 277 . 1 . 1 140 140 THR HG21 H 1 1.25 0.01 . 1 . . . . . 359 THR HG2 . 53464 1 278 . 1 . 1 140 140 THR HG22 H 1 1.25 0.01 . 1 . . . . . 359 THR HG2 . 53464 1 279 . 1 . 1 140 140 THR HG23 H 1 1.25 0.01 . 1 . . . . . 359 THR HG2 . 53464 1 280 . 1 . 1 140 140 THR CG2 C 13 21.93 0.05 . 1 . . . . . 359 THR CG2 . 53464 1 281 . 1 . 1 144 144 VAL HG11 H 1 0.07 0.01 . 2 . . . . . 363 VAL HG1 . 53464 1 282 . 1 . 1 144 144 VAL HG12 H 1 0.07 0.01 . 2 . . . . . 363 VAL HG1 . 53464 1 283 . 1 . 1 144 144 VAL HG13 H 1 0.07 0.01 . 2 . . . . . 363 VAL HG1 . 53464 1 284 . 1 . 1 144 144 VAL HG21 H 1 0.44 0.01 . 2 . . . . . 363 VAL HG2 . 53464 1 285 . 1 . 1 144 144 VAL HG22 H 1 0.44 0.01 . 2 . . . . . 363 VAL HG2 . 53464 1 286 . 1 . 1 144 144 VAL HG23 H 1 0.44 0.01 . 2 . . . . . 363 VAL HG2 . 53464 1 287 . 1 . 1 144 144 VAL CG1 C 13 17.77 0.05 . 2 . . . . . 363 VAL CG1 . 53464 1 288 . 1 . 1 144 144 VAL CG2 C 13 21.71 0.05 . 2 . . . . . 363 VAL CG2 . 53464 1 289 . 1 . 1 146 146 LEU HD11 H 1 -0.20 0.01 . 2 . . . . . 365 LEU HD1 . 53464 1 290 . 1 . 1 146 146 LEU HD12 H 1 -0.20 0.01 . 2 . . . . . 365 LEU HD1 . 53464 1 291 . 1 . 1 146 146 LEU HD13 H 1 -0.20 0.01 . 2 . . . . . 365 LEU HD1 . 53464 1 292 . 1 . 1 146 146 LEU HD21 H 1 -0.13 0.01 . 2 . . . . . 365 LEU HD2 . 53464 1 293 . 1 . 1 146 146 LEU HD22 H 1 -0.13 0.01 . 2 . . . . . 365 LEU HD2 . 53464 1 294 . 1 . 1 146 146 LEU HD23 H 1 -0.13 0.01 . 2 . . . . . 365 LEU HD2 . 53464 1 295 . 1 . 1 146 146 LEU CD1 C 13 23.87 0.05 . 2 . . . . . 365 LEU CD1 . 53464 1 296 . 1 . 1 146 146 LEU CD2 C 13 25.04 0.05 . 2 . . . . . 365 LEU CD2 . 53464 1 297 . 1 . 1 147 147 THR HG21 H 1 1.27 0.01 . 1 . . . . . 366 THR HG2 . 53464 1 298 . 1 . 1 147 147 THR HG22 H 1 1.27 0.01 . 1 . . . . . 366 THR HG2 . 53464 1 299 . 1 . 1 147 147 THR HG23 H 1 1.27 0.01 . 1 . . . . . 366 THR HG2 . 53464 1 300 . 1 . 1 147 147 THR CG2 C 13 24.54 0.05 . 1 . . . . . 366 THR CG2 . 53464 1 301 . 1 . 1 149 149 LEU HD11 H 1 0.08 0.01 . 2 . . . . . 368 LEU HD1 . 53464 1 302 . 1 . 1 149 149 LEU HD12 H 1 0.08 0.01 . 2 . . . . . 368 LEU HD1 . 53464 1 303 . 1 . 1 149 149 LEU HD13 H 1 0.08 0.01 . 2 . . . . . 368 LEU HD1 . 53464 1 304 . 1 . 1 149 149 LEU HD21 H 1 0.62 0.01 . 2 . . . . . 368 LEU HD2 . 53464 1 305 . 1 . 1 149 149 LEU HD22 H 1 0.62 0.01 . 2 . . . . . 368 LEU HD2 . 53464 1 306 . 1 . 1 149 149 LEU HD23 H 1 0.62 0.01 . 2 . . . . . 368 LEU HD2 . 53464 1 307 . 1 . 1 149 149 LEU CD1 C 13 21.03 0.05 . 2 . . . . . 368 LEU CD1 . 53464 1 308 . 1 . 1 149 149 LEU CD2 C 13 25.05 0.05 . 2 . . . . . 368 LEU CD2 . 53464 1 309 . 1 . 1 150 150 VAL HG11 H 1 0.5 0.01 . 2 . . . . . 369 VAL HG1 . 53464 1 310 . 1 . 1 150 150 VAL HG12 H 1 0.5 0.01 . 2 . . . . . 369 VAL HG1 . 53464 1 311 . 1 . 1 150 150 VAL HG13 H 1 0.5 0.01 . 2 . . . . . 369 VAL HG1 . 53464 1 312 . 1 . 1 150 150 VAL HG21 H 1 0.4 0.01 . 2 . . . . . 369 VAL HG2 . 53464 1 313 . 1 . 1 150 150 VAL HG22 H 1 0.4 0.01 . 2 . . . . . 369 VAL HG2 . 53464 1 314 . 1 . 1 150 150 VAL HG23 H 1 0.4 0.01 . 2 . . . . . 369 VAL HG2 . 53464 1 315 . 1 . 1 150 150 VAL CG1 C 13 23.63 0.05 . 2 . . . . . 369 VAL CG1 . 53464 1 316 . 1 . 1 150 150 VAL CG2 C 13 21.85 0.05 . 2 . . . . . 369 VAL CG2 . 53464 1 317 . 1 . 1 158 158 ILE HG21 H 1 0.51 0.01 . 1 . . . . . 377 ILE HG2 . 53464 1 318 . 1 . 1 158 158 ILE HG22 H 1 0.51 0.01 . 1 . . . . . 377 ILE HG2 . 53464 1 319 . 1 . 1 158 158 ILE HG23 H 1 0.51 0.01 . 1 . . . . . 377 ILE HG2 . 53464 1 320 . 1 . 1 158 158 ILE HD11 H 1 -0.67 0.01 . 1 . . . . . 377 ILE HD . 53464 1 321 . 1 . 1 158 158 ILE HD12 H 1 -0.67 0.01 . 1 . . . . . 377 ILE HD . 53464 1 322 . 1 . 1 158 158 ILE HD13 H 1 -0.67 0.01 . 1 . . . . . 377 ILE HD . 53464 1 323 . 1 . 1 158 158 ILE CG2 C 13 15.77 0.05 . 1 . . . . . 377 ILE CG2 . 53464 1 324 . 1 . 1 158 158 ILE CD1 C 13 13.13 0.05 . 1 . . . . . 377 ILE CD1 . 53464 1 325 . 1 . 1 159 159 ALA HB1 H 1 1.22 0.01 . 1 . . . . . 378 ALA HB . 53464 1 326 . 1 . 1 159 159 ALA HB2 H 1 1.22 0.01 . 1 . . . . . 378 ALA HB . 53464 1 327 . 1 . 1 159 159 ALA HB3 H 1 1.22 0.01 . 1 . . . . . 378 ALA HB . 53464 1 328 . 1 . 1 159 159 ALA CB C 13 22.22 0.05 . 1 . . . . . 378 ALA CB . 53464 1 329 . 1 . 1 160 160 VAL HG11 H 1 0.49 0.01 . 2 . . . . . 379 VAL HG1 . 53464 1 330 . 1 . 1 160 160 VAL HG12 H 1 0.49 0.01 . 2 . . . . . 379 VAL HG1 . 53464 1 331 . 1 . 1 160 160 VAL HG13 H 1 0.49 0.01 . 2 . . . . . 379 VAL HG1 . 53464 1 332 . 1 . 1 160 160 VAL HG21 H 1 0.68 0.01 . 2 . . . . . 379 VAL HG2 . 53464 1 333 . 1 . 1 160 160 VAL HG22 H 1 0.68 0.01 . 2 . . . . . 379 VAL HG2 . 53464 1 334 . 1 . 1 160 160 VAL HG23 H 1 0.68 0.01 . 2 . . . . . 379 VAL HG2 . 53464 1 335 . 1 . 1 160 160 VAL CG1 C 13 20.79 0.05 . 2 . . . . . 379 VAL CG1 . 53464 1 336 . 1 . 1 160 160 VAL CG2 C 13 22.16 0.05 . 2 . . . . . 379 VAL CG2 . 53464 1 337 . 1 . 1 174 174 THR HG21 H 1 1.57 0.01 . 1 . . . . . 393 THR HG2 . 53464 1 338 . 1 . 1 174 174 THR HG22 H 1 1.57 0.01 . 1 . . . . . 393 THR HG2 . 53464 1 339 . 1 . 1 174 174 THR HG23 H 1 1.57 0.01 . 1 . . . . . 393 THR HG2 . 53464 1 340 . 1 . 1 174 174 THR CG2 C 13 24.78 0.05 . 1 . . . . . 393 THR CG2 . 53464 1 341 . 1 . 1 178 178 VAL HG11 H 1 0.8 0.01 . 2 . . . . . 397 VAL HG1 . 53464 1 342 . 1 . 1 178 178 VAL HG12 H 1 0.8 0.01 . 2 . . . . . 397 VAL HG1 . 53464 1 343 . 1 . 1 178 178 VAL HG13 H 1 0.8 0.01 . 2 . . . . . 397 VAL HG1 . 53464 1 344 . 1 . 1 178 178 VAL HG21 H 1 0.77 0.01 . 2 . . . . . 397 VAL HG2 . 53464 1 345 . 1 . 1 178 178 VAL HG22 H 1 0.77 0.01 . 2 . . . . . 397 VAL HG2 . 53464 1 346 . 1 . 1 178 178 VAL HG23 H 1 0.77 0.01 . 2 . . . . . 397 VAL HG2 . 53464 1 347 . 1 . 1 178 178 VAL CG1 C 13 22.3 0.05 . 2 . . . . . 397 VAL CG1 . 53464 1 348 . 1 . 1 178 178 VAL CG2 C 13 22.03 0.05 . 2 . . . . . 397 VAL CG2 . 53464 1 349 . 1 . 1 179 179 LEU HD11 H 1 0.21 0.01 . 2 . . . . . 398 LEU HD1 . 53464 1 350 . 1 . 1 179 179 LEU HD12 H 1 0.21 0.01 . 2 . . . . . 398 LEU HD1 . 53464 1 351 . 1 . 1 179 179 LEU HD13 H 1 0.21 0.01 . 2 . . . . . 398 LEU HD1 . 53464 1 352 . 1 . 1 179 179 LEU HD21 H 1 0.63 0.01 . 2 . . . . . 398 LEU HD2 . 53464 1 353 . 1 . 1 179 179 LEU HD22 H 1 0.63 0.01 . 2 . . . . . 398 LEU HD2 . 53464 1 354 . 1 . 1 179 179 LEU HD23 H 1 0.63 0.01 . 2 . . . . . 398 LEU HD2 . 53464 1 355 . 1 . 1 179 179 LEU CD1 C 13 22.99 0.05 . 2 . . . . . 398 LEU CD1 . 53464 1 356 . 1 . 1 179 179 LEU CD2 C 13 25.82 0.05 . 2 . . . . . 398 LEU CD2 . 53464 1 357 . 1 . 1 187 187 LEU HD11 H 1 0.75 0.01 . 2 . . . . . 406 LEU HD1 . 53464 1 358 . 1 . 1 187 187 LEU HD12 H 1 0.75 0.01 . 2 . . . . . 406 LEU HD1 . 53464 1 359 . 1 . 1 187 187 LEU HD13 H 1 0.75 0.01 . 2 . . . . . 406 LEU HD1 . 53464 1 360 . 1 . 1 187 187 LEU CD1 C 13 27.89 0.05 . 2 . . . . . 406 LEU CD1 . 53464 1 361 . 1 . 1 191 191 LEU HD11 H 1 -0.03 0.01 . 2 . . . . . 410 LEU HD1 . 53464 1 362 . 1 . 1 191 191 LEU HD12 H 1 -0.03 0.01 . 2 . . . . . 410 LEU HD1 . 53464 1 363 . 1 . 1 191 191 LEU HD13 H 1 -0.03 0.01 . 2 . . . . . 410 LEU HD1 . 53464 1 364 . 1 . 1 191 191 LEU HD21 H 1 0.41 0.01 . 2 . . . . . 410 LEU HD2 . 53464 1 365 . 1 . 1 191 191 LEU HD22 H 1 0.41 0.01 . 2 . . . . . 410 LEU HD2 . 53464 1 366 . 1 . 1 191 191 LEU HD23 H 1 0.41 0.01 . 2 . . . . . 410 LEU HD2 . 53464 1 367 . 1 . 1 191 191 LEU CD1 C 13 26.8 0.05 . 2 . . . . . 410 LEU CD1 . 53464 1 368 . 1 . 1 191 191 LEU CD2 C 13 23.38 0.05 . 2 . . . . . 410 LEU CD2 . 53464 1 369 . 1 . 1 192 192 THR HG21 H 1 0.77 0.01 . 1 . . . . . 411 THR HG2 . 53464 1 370 . 1 . 1 192 192 THR HG22 H 1 0.77 0.01 . 1 . . . . . 411 THR HG2 . 53464 1 371 . 1 . 1 192 192 THR HG23 H 1 0.77 0.01 . 1 . . . . . 411 THR HG2 . 53464 1 372 . 1 . 1 192 192 THR CG2 C 13 21.52 0.05 . 1 . . . . . 411 THR CG2 . 53464 1 373 . 1 . 1 193 193 VAL HG11 H 1 0.37 0.01 . 2 . . . . . 412 VAL HG1 . 53464 1 374 . 1 . 1 193 193 VAL HG12 H 1 0.37 0.01 . 2 . . . . . 412 VAL HG1 . 53464 1 375 . 1 . 1 193 193 VAL HG13 H 1 0.37 0.01 . 2 . . . . . 412 VAL HG1 . 53464 1 376 . 1 . 1 193 193 VAL HG21 H 1 0.20 0.01 . 2 . . . . . 412 VAL HG2 . 53464 1 377 . 1 . 1 193 193 VAL HG22 H 1 0.20 0.01 . 2 . . . . . 412 VAL HG2 . 53464 1 378 . 1 . 1 193 193 VAL HG23 H 1 0.20 0.01 . 2 . . . . . 412 VAL HG2 . 53464 1 379 . 1 . 1 193 193 VAL CG1 C 13 21.65 0.05 . 2 . . . . . 412 VAL CG1 . 53464 1 380 . 1 . 1 193 193 VAL CG2 C 13 19.44 0.05 . 2 . . . . . 412 VAL CG2 . 53464 1 381 . 1 . 1 203 203 VAL HG11 H 1 0.84 0.01 . 2 . . . . . 422 VAL HG1 . 53464 1 382 . 1 . 1 203 203 VAL HG12 H 1 0.84 0.01 . 2 . . . . . 422 VAL HG1 . 53464 1 383 . 1 . 1 203 203 VAL HG13 H 1 0.84 0.01 . 2 . . . . . 422 VAL HG1 . 53464 1 384 . 1 . 1 203 203 VAL HG21 H 1 0.9 0.01 . 2 . . . . . 422 VAL HG2 . 53464 1 385 . 1 . 1 203 203 VAL HG22 H 1 0.9 0.01 . 2 . . . . . 422 VAL HG2 . 53464 1 386 . 1 . 1 203 203 VAL HG23 H 1 0.9 0.01 . 2 . . . . . 422 VAL HG2 . 53464 1 387 . 1 . 1 203 203 VAL CG1 C 13 21.48 0.05 . 2 . . . . . 422 VAL CG1 . 53464 1 388 . 1 . 1 203 203 VAL CG2 C 13 21.03 0.05 . 2 . . . . . 422 VAL CG2 . 53464 1 389 . 1 . 1 208 208 VAL HG11 H 1 0.51 0.01 . 2 . . . . . 427 VAL HG1 . 53464 1 390 . 1 . 1 208 208 VAL HG12 H 1 0.51 0.01 . 2 . . . . . 427 VAL HG1 . 53464 1 391 . 1 . 1 208 208 VAL HG13 H 1 0.51 0.01 . 2 . . . . . 427 VAL HG1 . 53464 1 392 . 1 . 1 208 208 VAL HG21 H 1 0.5 0.01 . 2 . . . . . 427 VAL HG2 . 53464 1 393 . 1 . 1 208 208 VAL HG22 H 1 0.5 0.01 . 2 . . . . . 427 VAL HG2 . 53464 1 394 . 1 . 1 208 208 VAL HG23 H 1 0.5 0.01 . 2 . . . . . 427 VAL HG2 . 53464 1 395 . 1 . 1 208 208 VAL CG1 C 13 21.85 0.05 . 2 . . . . . 427 VAL CG1 . 53464 1 396 . 1 . 1 208 208 VAL CG2 C 13 22.81 0.05 . 2 . . . . . 427 VAL CG2 . 53464 1 397 . 1 . 1 209 209 MET HE1 H 1 1.89 0.01 . 1 . . . . . 428 MET HE . 53464 1 398 . 1 . 1 209 209 MET HE2 H 1 1.89 0.01 . 1 . . . . . 428 MET HE . 53464 1 399 . 1 . 1 209 209 MET HE3 H 1 1.89 0.01 . 1 . . . . . 428 MET HE . 53464 1 400 . 1 . 1 209 209 MET CE C 13 17.78 0.05 . 1 . . . . . 428 MET CE . 53464 1 401 . 1 . 1 212 212 ALA HB1 H 1 1.31 0.01 . 1 . . . . . 431 ALA HB . 53464 1 402 . 1 . 1 212 212 ALA HB2 H 1 1.31 0.01 . 1 . . . . . 431 ALA HB . 53464 1 403 . 1 . 1 212 212 ALA HB3 H 1 1.31 0.01 . 1 . . . . . 431 ALA HB . 53464 1 404 . 1 . 1 212 212 ALA CB C 13 19.28 0.05 . 1 . . . . . 431 ALA CB . 53464 1 405 . 1 . 1 213 213 LEU HD11 H 1 0.59 0.01 . 2 . . . . . 432 LEU HD1 . 53464 1 406 . 1 . 1 213 213 LEU HD12 H 1 0.59 0.01 . 2 . . . . . 432 LEU HD1 . 53464 1 407 . 1 . 1 213 213 LEU HD13 H 1 0.59 0.01 . 2 . . . . . 432 LEU HD1 . 53464 1 408 . 1 . 1 213 213 LEU HD21 H 1 0.88 0.01 . 2 . . . . . 432 LEU HD2 . 53464 1 409 . 1 . 1 213 213 LEU HD22 H 1 0.88 0.01 . 2 . . . . . 432 LEU HD2 . 53464 1 410 . 1 . 1 213 213 LEU HD23 H 1 0.88 0.01 . 2 . . . . . 432 LEU HD2 . 53464 1 411 . 1 . 1 213 213 LEU CD1 C 13 27.26 0.05 . 2 . . . . . 432 LEU CD1 . 53464 1 412 . 1 . 1 213 213 LEU CD2 C 13 23.08 0.05 . 2 . . . . . 432 LEU CD2 . 53464 1 413 . 1 . 1 218 218 THR HG21 H 1 0.72 0.01 . 1 . . . . . 437 THR HG2 . 53464 1 414 . 1 . 1 218 218 THR HG22 H 1 0.72 0.01 . 1 . . . . . 437 THR HG2 . 53464 1 415 . 1 . 1 218 218 THR HG23 H 1 0.72 0.01 . 1 . . . . . 437 THR HG2 . 53464 1 416 . 1 . 1 218 218 THR CG2 C 13 19.73 0.05 . 1 . . . . . 437 THR CG2 . 53464 1 417 . 1 . 1 222 222 LEU HD11 H 1 1.06 0.01 . 2 . . . . . 441 LEU HD1 . 53464 1 418 . 1 . 1 222 222 LEU HD12 H 1 1.06 0.01 . 2 . . . . . 441 LEU HD1 . 53464 1 419 . 1 . 1 222 222 LEU HD13 H 1 1.06 0.01 . 2 . . . . . 441 LEU HD1 . 53464 1 420 . 1 . 1 222 222 LEU HD21 H 1 1.04 0.01 . 2 . . . . . 441 LEU HD2 . 53464 1 421 . 1 . 1 222 222 LEU HD22 H 1 1.04 0.01 . 2 . . . . . 441 LEU HD2 . 53464 1 422 . 1 . 1 222 222 LEU HD23 H 1 1.04 0.01 . 2 . . . . . 441 LEU HD2 . 53464 1 423 . 1 . 1 222 222 LEU CD1 C 13 24.32 0.05 . 2 . . . . . 441 LEU CD1 . 53464 1 424 . 1 . 1 222 222 LEU CD2 C 13 26.65 0.05 . 2 . . . . . 441 LEU CD2 . 53464 1 425 . 1 . 1 224 224 LEU HD11 H 1 0.63 0.01 . 2 . . . . . 443 LEU HD1 . 53464 1 426 . 1 . 1 224 224 LEU HD12 H 1 0.63 0.01 . 2 . . . . . 443 LEU HD1 . 53464 1 427 . 1 . 1 224 224 LEU HD13 H 1 0.63 0.01 . 2 . . . . . 443 LEU HD1 . 53464 1 428 . 1 . 1 224 224 LEU HD21 H 1 0.58 0.01 . 2 . . . . . 443 LEU HD2 . 53464 1 429 . 1 . 1 224 224 LEU HD22 H 1 0.58 0.01 . 2 . . . . . 443 LEU HD2 . 53464 1 430 . 1 . 1 224 224 LEU HD23 H 1 0.58 0.01 . 2 . . . . . 443 LEU HD2 . 53464 1 431 . 1 . 1 224 224 LEU CD1 C 13 24.37 0.05 . 2 . . . . . 443 LEU CD1 . 53464 1 432 . 1 . 1 224 224 LEU CD2 C 13 25.45 0.05 . 2 . . . . . 443 LEU CD2 . 53464 1 433 . 1 . 1 230 230 LEU HD11 H 1 0.74 0.01 . 2 . . . . . 449 LEU HD1 . 53464 1 434 . 1 . 1 230 230 LEU HD12 H 1 0.74 0.01 . 2 . . . . . 449 LEU HD1 . 53464 1 435 . 1 . 1 230 230 LEU HD13 H 1 0.74 0.01 . 2 . . . . . 449 LEU HD1 . 53464 1 436 . 1 . 1 230 230 LEU HD21 H 1 0.81 0.01 . 2 . . . . . 449 LEU HD2 . 53464 1 437 . 1 . 1 230 230 LEU HD22 H 1 0.81 0.01 . 2 . . . . . 449 LEU HD2 . 53464 1 438 . 1 . 1 230 230 LEU HD23 H 1 0.81 0.01 . 2 . . . . . 449 LEU HD2 . 53464 1 439 . 1 . 1 230 230 LEU CD1 C 13 23.5 0.05 . 2 . . . . . 449 LEU CD1 . 53464 1 440 . 1 . 1 230 230 LEU CD2 C 13 24.97 0.05 . 2 . . . . . 449 LEU CD2 . 53464 1 stop_ save_