data_53465 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53465 _Entry.Title ; Methyl group assignment of a 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 . . . . 53465 2 Oriane Frances . . . . 53465 3 Jerome Boisbouvier . . . . 53465 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53465 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 53465 '1H chemical shifts' 228 53465 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 . 53465 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53464 'Methyl group assignment of a non-glycosylated IgG1 Fc fragment' 53465 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53465 _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 . . . . 53465 1 2 Sarah Nguyen . . . . 53465 1 3 Faustine Henot . . . . 53465 1 4 Camille Doyen . . . . 53465 1 5 Oscar Hernandez-Alba . . . . 53465 1 6 Sarah Cianferani . . . . 53465 1 7 Severine Clavier . . . . 53465 1 8 Oriane Frances . . . . 53465 1 9 Jerome Boisbouvier . . . . 53465 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Fc 53465 1 'IgG1 mAb' 53465 1 'Methyl Groups' 53465 1 'NMR assignment' 53465 1 'Quality control' 53465 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53465 _Assembly.ID 1 _Assembly.Name '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 . . . 53465 1 2 'Fc monomer, chain 2' 1 $entity_1 . . yes native no no . . . 53465 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 3 3 SG . 2 . 1 CYS 3 3 SG . . . . . . . . . . . . 53465 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 2 . 1 CYS 6 6 SG . . . . . . . . . . . . 53465 1 3 disulfide single . 1 . 1 CYS 38 38 SG . 1 . 1 CYS 98 98 SG . . . . . . . . . . . . 53465 1 4 disulfide single . 1 . 1 CYS 144 144 SG . 1 . 1 CYS 202 202 SG . . . . . . . . . . . . 53465 1 5 disulfide single . 2 . 1 CYS 38 38 SG . 2 . 1 CYS 98 98 SG . . . . . . . . . . . . 53465 1 6 disulfide single . 2 . 1 CYS 144 144 SG . 2 . 1 CYS 202 202 SG . . . . . . . . . . . . 53465 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53465 _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 ; HTCPPCPAPELLGGPSVFLF PPKPKDTLMISRTPEVTCVV VDVSHEDPEVKFNWYVDGVE VHNAKTKPREEQYNSTYRVV SVLTVLHQDWLNGKEYKCKV SNKALPAPIEKTISKAKGQP REPQVYTLPPSRDELTKNQV SLTCLVKGFYPSDIAVEWES NGQPENNYKTTPPVLDSDGS FFLYSKLTVDKSRWQQGNVF SCSVMHEALHNHYTQKSLSL SPG ; _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 223 _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 . _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 1 224 HIS . 53465 1 2 225 THR . 53465 1 3 226 CYS . 53465 1 4 227 PRO . 53465 1 5 228 PRO . 53465 1 6 229 CYS . 53465 1 7 230 PRO . 53465 1 8 231 ALA . 53465 1 9 232 PRO . 53465 1 10 233 GLU . 53465 1 11 234 LEU . 53465 1 12 235 LEU . 53465 1 13 236 GLY . 53465 1 14 237 GLY . 53465 1 15 238 PRO . 53465 1 16 239 SER . 53465 1 17 240 VAL . 53465 1 18 241 PHE . 53465 1 19 242 LEU . 53465 1 20 243 PHE . 53465 1 21 244 PRO . 53465 1 22 245 PRO . 53465 1 23 246 LYS . 53465 1 24 247 PRO . 53465 1 25 248 LYS . 53465 1 26 249 ASP . 53465 1 27 250 THR . 53465 1 28 251 LEU . 53465 1 29 252 MET . 53465 1 30 253 ILE . 53465 1 31 254 SER . 53465 1 32 255 ARG . 53465 1 33 256 THR . 53465 1 34 257 PRO . 53465 1 35 258 GLU . 53465 1 36 259 VAL . 53465 1 37 260 THR . 53465 1 38 261 CYS . 53465 1 39 262 VAL . 53465 1 40 263 VAL . 53465 1 41 264 VAL . 53465 1 42 265 ASP . 53465 1 43 266 VAL . 53465 1 44 267 SER . 53465 1 45 268 HIS . 53465 1 46 269 GLU . 53465 1 47 270 ASP . 53465 1 48 271 PRO . 53465 1 49 272 GLU . 53465 1 50 273 VAL . 53465 1 51 274 LYS . 53465 1 52 275 PHE . 53465 1 53 276 ASN . 53465 1 54 277 TRP . 53465 1 55 278 TYR . 53465 1 56 279 VAL . 53465 1 57 280 ASP . 53465 1 58 281 GLY . 53465 1 59 282 VAL . 53465 1 60 283 GLU . 53465 1 61 284 VAL . 53465 1 62 285 HIS . 53465 1 63 286 ASN . 53465 1 64 287 ALA . 53465 1 65 288 LYS . 53465 1 66 289 THR . 53465 1 67 290 LYS . 53465 1 68 291 PRO . 53465 1 69 292 ARG . 53465 1 70 293 GLU . 53465 1 71 294 GLU . 53465 1 72 295 GLN . 53465 1 73 296 TYR . 53465 1 74 297 ASN . 53465 1 75 298 SER . 53465 1 76 299 THR . 53465 1 77 300 TYR . 53465 1 78 301 ARG . 53465 1 79 302 VAL . 53465 1 80 303 VAL . 53465 1 81 304 SER . 53465 1 82 305 VAL . 53465 1 83 306 LEU . 53465 1 84 307 THR . 53465 1 85 308 VAL . 53465 1 86 309 LEU . 53465 1 87 310 HIS . 53465 1 88 311 GLN . 53465 1 89 312 ASP . 53465 1 90 313 TRP . 53465 1 91 314 LEU . 53465 1 92 315 ASN . 53465 1 93 316 GLY . 53465 1 94 317 LYS . 53465 1 95 318 GLU . 53465 1 96 319 TYR . 53465 1 97 320 LYS . 53465 1 98 321 CYS . 53465 1 99 322 LYS . 53465 1 100 323 VAL . 53465 1 101 324 SER . 53465 1 102 325 ASN . 53465 1 103 326 LYS . 53465 1 104 327 ALA . 53465 1 105 328 LEU . 53465 1 106 329 PRO . 53465 1 107 330 ALA . 53465 1 108 331 PRO . 53465 1 109 332 ILE . 53465 1 110 333 GLU . 53465 1 111 334 LYS . 53465 1 112 335 THR . 53465 1 113 336 ILE . 53465 1 114 337 SER . 53465 1 115 338 LYS . 53465 1 116 339 ALA . 53465 1 117 340 LYS . 53465 1 118 341 GLY . 53465 1 119 342 GLN . 53465 1 120 343 PRO . 53465 1 121 344 ARG . 53465 1 122 345 GLU . 53465 1 123 346 PRO . 53465 1 124 347 GLN . 53465 1 125 348 VAL . 53465 1 126 349 TYR . 53465 1 127 350 THR . 53465 1 128 351 LEU . 53465 1 129 352 PRO . 53465 1 130 353 PRO . 53465 1 131 354 SER . 53465 1 132 355 ARG . 53465 1 133 356 ASP . 53465 1 134 357 GLU . 53465 1 135 358 LEU . 53465 1 136 359 THR . 53465 1 137 360 LYS . 53465 1 138 361 ASN . 53465 1 139 362 GLN . 53465 1 140 363 VAL . 53465 1 141 364 SER . 53465 1 142 365 LEU . 53465 1 143 366 THR . 53465 1 144 367 CYS . 53465 1 145 368 LEU . 53465 1 146 369 VAL . 53465 1 147 370 LYS . 53465 1 148 371 GLY . 53465 1 149 372 PHE . 53465 1 150 373 TYR . 53465 1 151 374 PRO . 53465 1 152 375 SER . 53465 1 153 376 ASP . 53465 1 154 377 ILE . 53465 1 155 378 ALA . 53465 1 156 379 VAL . 53465 1 157 380 GLU . 53465 1 158 381 TRP . 53465 1 159 382 GLU . 53465 1 160 383 SER . 53465 1 161 384 ASN . 53465 1 162 385 GLY . 53465 1 163 386 GLN . 53465 1 164 387 PRO . 53465 1 165 388 GLU . 53465 1 166 389 ASN . 53465 1 167 390 ASN . 53465 1 168 391 TYR . 53465 1 169 392 LYS . 53465 1 170 393 THR . 53465 1 171 394 THR . 53465 1 172 395 PRO . 53465 1 173 396 PRO . 53465 1 174 397 VAL . 53465 1 175 398 LEU . 53465 1 176 399 ASP . 53465 1 177 400 SER . 53465 1 178 401 ASP . 53465 1 179 402 GLY . 53465 1 180 403 SER . 53465 1 181 404 PHE . 53465 1 182 405 PHE . 53465 1 183 406 LEU . 53465 1 184 407 TYR . 53465 1 185 408 SER . 53465 1 186 409 LYS . 53465 1 187 410 LEU . 53465 1 188 411 THR . 53465 1 189 412 VAL . 53465 1 190 413 ASP . 53465 1 191 414 LYS . 53465 1 192 415 SER . 53465 1 193 416 ARG . 53465 1 194 417 TRP . 53465 1 195 418 GLN . 53465 1 196 419 GLN . 53465 1 197 420 GLY . 53465 1 198 421 ASN . 53465 1 199 422 VAL . 53465 1 200 423 PHE . 53465 1 201 424 SER . 53465 1 202 425 CYS . 53465 1 203 426 SER . 53465 1 204 427 VAL . 53465 1 205 428 MET . 53465 1 206 429 HIS . 53465 1 207 430 GLU . 53465 1 208 431 ALA . 53465 1 209 432 LEU . 53465 1 210 433 HIS . 53465 1 211 434 ASN . 53465 1 212 435 HIS . 53465 1 213 436 TYR . 53465 1 214 437 THR . 53465 1 215 438 GLN . 53465 1 216 439 LYS . 53465 1 217 440 SER . 53465 1 218 441 LEU . 53465 1 219 442 SER . 53465 1 220 443 LEU . 53465 1 221 444 SER . 53465 1 222 445 PRO . 53465 1 223 446 GLY . 53465 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 . HIS 1 1 53465 1 . THR 2 2 53465 1 . CYS 3 3 53465 1 . PRO 4 4 53465 1 . PRO 5 5 53465 1 . CYS 6 6 53465 1 . PRO 7 7 53465 1 . ALA 8 8 53465 1 . PRO 9 9 53465 1 . GLU 10 10 53465 1 . LEU 11 11 53465 1 . LEU 12 12 53465 1 . GLY 13 13 53465 1 . GLY 14 14 53465 1 . PRO 15 15 53465 1 . SER 16 16 53465 1 . VAL 17 17 53465 1 . PHE 18 18 53465 1 . LEU 19 19 53465 1 . PHE 20 20 53465 1 . PRO 21 21 53465 1 . PRO 22 22 53465 1 . LYS 23 23 53465 1 . PRO 24 24 53465 1 . LYS 25 25 53465 1 . ASP 26 26 53465 1 . THR 27 27 53465 1 . LEU 28 28 53465 1 . MET 29 29 53465 1 . ILE 30 30 53465 1 . SER 31 31 53465 1 . ARG 32 32 53465 1 . THR 33 33 53465 1 . PRO 34 34 53465 1 . GLU 35 35 53465 1 . VAL 36 36 53465 1 . THR 37 37 53465 1 . CYS 38 38 53465 1 . VAL 39 39 53465 1 . VAL 40 40 53465 1 . VAL 41 41 53465 1 . ASP 42 42 53465 1 . VAL 43 43 53465 1 . SER 44 44 53465 1 . HIS 45 45 53465 1 . GLU 46 46 53465 1 . ASP 47 47 53465 1 . PRO 48 48 53465 1 . GLU 49 49 53465 1 . VAL 50 50 53465 1 . LYS 51 51 53465 1 . PHE 52 52 53465 1 . ASN 53 53 53465 1 . TRP 54 54 53465 1 . TYR 55 55 53465 1 . VAL 56 56 53465 1 . ASP 57 57 53465 1 . GLY 58 58 53465 1 . VAL 59 59 53465 1 . GLU 60 60 53465 1 . VAL 61 61 53465 1 . HIS 62 62 53465 1 . ASN 63 63 53465 1 . ALA 64 64 53465 1 . LYS 65 65 53465 1 . THR 66 66 53465 1 . LYS 67 67 53465 1 . PRO 68 68 53465 1 . ARG 69 69 53465 1 . GLU 70 70 53465 1 . GLU 71 71 53465 1 . GLN 72 72 53465 1 . TYR 73 73 53465 1 . ASN 74 74 53465 1 . SER 75 75 53465 1 . THR 76 76 53465 1 . TYR 77 77 53465 1 . ARG 78 78 53465 1 . VAL 79 79 53465 1 . VAL 80 80 53465 1 . SER 81 81 53465 1 . VAL 82 82 53465 1 . LEU 83 83 53465 1 . THR 84 84 53465 1 . VAL 85 85 53465 1 . LEU 86 86 53465 1 . HIS 87 87 53465 1 . GLN 88 88 53465 1 . ASP 89 89 53465 1 . TRP 90 90 53465 1 . LEU 91 91 53465 1 . ASN 92 92 53465 1 . GLY 93 93 53465 1 . LYS 94 94 53465 1 . GLU 95 95 53465 1 . TYR 96 96 53465 1 . LYS 97 97 53465 1 . CYS 98 98 53465 1 . LYS 99 99 53465 1 . VAL 100 100 53465 1 . SER 101 101 53465 1 . ASN 102 102 53465 1 . LYS 103 103 53465 1 . ALA 104 104 53465 1 . LEU 105 105 53465 1 . PRO 106 106 53465 1 . ALA 107 107 53465 1 . PRO 108 108 53465 1 . ILE 109 109 53465 1 . GLU 110 110 53465 1 . LYS 111 111 53465 1 . THR 112 112 53465 1 . ILE 113 113 53465 1 . SER 114 114 53465 1 . LYS 115 115 53465 1 . ALA 116 116 53465 1 . LYS 117 117 53465 1 . GLY 118 118 53465 1 . GLN 119 119 53465 1 . PRO 120 120 53465 1 . ARG 121 121 53465 1 . GLU 122 122 53465 1 . PRO 123 123 53465 1 . GLN 124 124 53465 1 . VAL 125 125 53465 1 . TYR 126 126 53465 1 . THR 127 127 53465 1 . LEU 128 128 53465 1 . PRO 129 129 53465 1 . PRO 130 130 53465 1 . SER 131 131 53465 1 . ARG 132 132 53465 1 . ASP 133 133 53465 1 . GLU 134 134 53465 1 . LEU 135 135 53465 1 . THR 136 136 53465 1 . LYS 137 137 53465 1 . ASN 138 138 53465 1 . GLN 139 139 53465 1 . VAL 140 140 53465 1 . SER 141 141 53465 1 . LEU 142 142 53465 1 . THR 143 143 53465 1 . CYS 144 144 53465 1 . LEU 145 145 53465 1 . VAL 146 146 53465 1 . LYS 147 147 53465 1 . GLY 148 148 53465 1 . PHE 149 149 53465 1 . TYR 150 150 53465 1 . PRO 151 151 53465 1 . SER 152 152 53465 1 . ASP 153 153 53465 1 . ILE 154 154 53465 1 . ALA 155 155 53465 1 . VAL 156 156 53465 1 . GLU 157 157 53465 1 . TRP 158 158 53465 1 . GLU 159 159 53465 1 . SER 160 160 53465 1 . ASN 161 161 53465 1 . GLY 162 162 53465 1 . GLN 163 163 53465 1 . PRO 164 164 53465 1 . GLU 165 165 53465 1 . ASN 166 166 53465 1 . ASN 167 167 53465 1 . TYR 168 168 53465 1 . LYS 169 169 53465 1 . THR 170 170 53465 1 . THR 171 171 53465 1 . PRO 172 172 53465 1 . PRO 173 173 53465 1 . VAL 174 174 53465 1 . LEU 175 175 53465 1 . ASP 176 176 53465 1 . SER 177 177 53465 1 . ASP 178 178 53465 1 . GLY 179 179 53465 1 . SER 180 180 53465 1 . PHE 181 181 53465 1 . PHE 182 182 53465 1 . LEU 183 183 53465 1 . TYR 184 184 53465 1 . SER 185 185 53465 1 . LYS 186 186 53465 1 . LEU 187 187 53465 1 . THR 188 188 53465 1 . VAL 189 189 53465 1 . ASP 190 190 53465 1 . LYS 191 191 53465 1 . SER 192 192 53465 1 . ARG 193 193 53465 1 . TRP 194 194 53465 1 . GLN 195 195 53465 1 . GLN 196 196 53465 1 . GLY 197 197 53465 1 . ASN 198 198 53465 1 . VAL 199 199 53465 1 . PHE 200 200 53465 1 . SER 201 201 53465 1 . CYS 202 202 53465 1 . SER 203 203 53465 1 . VAL 204 204 53465 1 . MET 205 205 53465 1 . HIS 206 206 53465 1 . GLU 207 207 53465 1 . ALA 208 208 53465 1 . LEU 209 209 53465 1 . HIS 210 210 53465 1 . ASN 211 211 53465 1 . HIS 212 212 53465 1 . TYR 213 213 53465 1 . THR 214 214 53465 1 . GLN 215 215 53465 1 . LYS 216 216 53465 1 . SER 217 217 53465 1 . LEU 218 218 53465 1 . SER 219 219 53465 1 . LEU 220 220 53465 1 . SER 221 221 53465 1 . PRO 222 222 53465 1 . GLY 223 223 53465 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 53465 _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 . . . . . . . . . . . . . 53465 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 53465 _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 . 'Cleavage of a CHO cells-produced mAb' 'CHO cells' . . . CHO cells . . . . . . . . . . 53465 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53465 _Sample.ID 1 _Sample.Name 'Glycosylated Fc 10g/l' _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 'Glycosylated IgG1 Fc fragment' 'natural abundance' . . 1 $entity_1 . . 10 . . mg/mL . . . . 53465 1 2 NaOAc 'natural abundance' . . . . . . 10 . . mM . . . . 53465 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 53465 _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 53465 1 pH 5 . pH 53465 1 pressure 1 . atm 53465 1 temperature 313 . K 53465 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53465 _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 . 53465 1 processing . 53465 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53465 _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' . 53465 2 'data analysis' . 53465 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53465 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 53465 _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' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53465 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-13C HMQC' HMQC.zip . 'NMR experiment directory' . . 53465 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 53465 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shifts of methyl group resonances of the glycosylated IgG1 Fc fragment' _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 . . . . . 53465 1 H 1 DSS 'methyl protons' . . . . ppm 0 na direct 1 . . . . . 53465 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 53465 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shifts of methyl group resonances of the glycosylated IgG1 Fc fragment' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HMQC' . . . 53465 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 . . 53465 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 2 2 THR HG21 H 1 1.08 0.01 . 1 . . . . . 225 THR HG2 . 53465 1 2 . 1 . 1 2 2 THR HG22 H 1 1.08 0.01 . 1 . . . . . 225 THR HG2 . 53465 1 3 . 1 . 1 2 2 THR HG23 H 1 1.08 0.01 . 1 . . . . . 225 THR HG2 . 53465 1 4 . 1 . 1 2 2 THR CG2 C 13 21.56 0.05 . 1 . . . . . 225 THR CG2 . 53465 1 5 . 1 . 1 8 8 ALA HB1 H 1 1.3 0.01 . 1 . . . . . 231 ALA HB . 53465 1 6 . 1 . 1 8 8 ALA HB2 H 1 1.3 0.01 . 1 . . . . . 231 ALA HB . 53465 1 7 . 1 . 1 8 8 ALA HB3 H 1 1.3 0.01 . 1 . . . . . 231 ALA HB . 53465 1 8 . 1 . 1 8 8 ALA CB C 13 18.07 0.05 . 1 . . . . . 231 ALA CB . 53465 1 9 . 1 . 1 11 11 LEU HD11 H 1 0.8 0.01 . 2 . . . . . 234 LEU HD1 . 53465 1 10 . 1 . 1 11 11 LEU HD12 H 1 0.8 0.01 . 2 . . . . . 234 LEU HD1 . 53465 1 11 . 1 . 1 11 11 LEU HD13 H 1 0.8 0.01 . 2 . . . . . 234 LEU HD1 . 53465 1 12 . 1 . 1 11 11 LEU HD21 H 1 0.85 0.01 . 2 . . . . . 234 LEU HD2 . 53465 1 13 . 1 . 1 11 11 LEU HD22 H 1 0.85 0.01 . 2 . . . . . 234 LEU HD2 . 53465 1 14 . 1 . 1 11 11 LEU HD23 H 1 0.85 0.01 . 2 . . . . . 234 LEU HD2 . 53465 1 15 . 1 . 1 11 11 LEU CD1 C 13 23.65 0.05 . 2 . . . . . 234 LEU CD1 . 53465 1 16 . 1 . 1 11 11 LEU CD2 C 13 25.08 0.05 . 2 . . . . . 234 LEU CD2 . 53465 1 17 . 1 . 1 12 12 LEU HD11 H 1 0.85 0.01 . 2 . . . . . 235 LEU HD1 . 53465 1 18 . 1 . 1 12 12 LEU HD12 H 1 0.85 0.01 . 2 . . . . . 235 LEU HD1 . 53465 1 19 . 1 . 1 12 12 LEU HD13 H 1 0.85 0.01 . 2 . . . . . 235 LEU HD1 . 53465 1 20 . 1 . 1 12 12 LEU HD21 H 1 0.79 0.01 . 2 . . . . . 235 LEU HD2 . 53465 1 21 . 1 . 1 12 12 LEU HD22 H 1 0.79 0.01 . 2 . . . . . 235 LEU HD2 . 53465 1 22 . 1 . 1 12 12 LEU HD23 H 1 0.79 0.01 . 2 . . . . . 235 LEU HD2 . 53465 1 23 . 1 . 1 12 12 LEU CD1 C 13 25.08 0.05 . 2 . . . . . 235 LEU CD1 . 53465 1 24 . 1 . 1 12 12 LEU CD2 C 13 23.79 0.05 . 2 . . . . . 235 LEU CD2 . 53465 1 25 . 1 . 1 17 17 VAL HG11 H 1 0.67 0.01 . 2 . . . . . 240 VAL HG1 . 53465 1 26 . 1 . 1 17 17 VAL HG12 H 1 0.67 0.01 . 2 . . . . . 240 VAL HG1 . 53465 1 27 . 1 . 1 17 17 VAL HG13 H 1 0.67 0.01 . 2 . . . . . 240 VAL HG1 . 53465 1 28 . 1 . 1 17 17 VAL HG21 H 1 0.63 0.01 . 2 . . . . . 240 VAL HG2 . 53465 1 29 . 1 . 1 17 17 VAL HG22 H 1 0.63 0.01 . 2 . . . . . 240 VAL HG2 . 53465 1 30 . 1 . 1 17 17 VAL HG23 H 1 0.63 0.01 . 2 . . . . . 240 VAL HG2 . 53465 1 31 . 1 . 1 17 17 VAL CG1 C 13 22.68 0.05 . 2 . . . . . 240 VAL CG1 . 53465 1 32 . 1 . 1 17 17 VAL CG2 C 13 21.81 0.05 . 2 . . . . . 240 VAL CG2 . 53465 1 33 . 1 . 1 19 19 LEU HD11 H 1 0.65 0.01 . 2 . . . . . 242 LEU HD1 . 53465 1 34 . 1 . 1 19 19 LEU HD12 H 1 0.65 0.01 . 2 . . . . . 242 LEU HD1 . 53465 1 35 . 1 . 1 19 19 LEU HD13 H 1 0.65 0.01 . 2 . . . . . 242 LEU HD1 . 53465 1 36 . 1 . 1 19 19 LEU CD1 C 13 23.77 0.05 . 2 . . . . . 242 LEU CD1 . 53465 1 37 . 1 . 1 27 27 THR HG21 H 1 0.62 0.01 . 1 . . . . . 250 THR HG2 . 53465 1 38 . 1 . 1 27 27 THR HG22 H 1 0.62 0.01 . 1 . . . . . 250 THR HG2 . 53465 1 39 . 1 . 1 27 27 THR HG23 H 1 0.62 0.01 . 1 . . . . . 250 THR HG2 . 53465 1 40 . 1 . 1 27 27 THR CG2 C 13 23.05 0.05 . 1 . . . . . 250 THR CG2 . 53465 1 41 . 1 . 1 28 28 LEU HD11 H 1 0.03 0.01 . 2 . . . . . 251 LEU HD1 . 53465 1 42 . 1 . 1 28 28 LEU HD12 H 1 0.03 0.01 . 2 . . . . . 251 LEU HD1 . 53465 1 43 . 1 . 1 28 28 LEU HD13 H 1 0.03 0.01 . 2 . . . . . 251 LEU HD1 . 53465 1 44 . 1 . 1 28 28 LEU HD21 H 1 0.36 0.01 . 2 . . . . . 251 LEU HD2 . 53465 1 45 . 1 . 1 28 28 LEU HD22 H 1 0.36 0.01 . 2 . . . . . 251 LEU HD2 . 53465 1 46 . 1 . 1 28 28 LEU HD23 H 1 0.36 0.01 . 2 . . . . . 251 LEU HD2 . 53465 1 47 . 1 . 1 28 28 LEU CD1 C 13 20.68 0.05 . 2 . . . . . 251 LEU CD1 . 53465 1 48 . 1 . 1 28 28 LEU CD2 C 13 25.13 0.05 . 2 . . . . . 251 LEU CD2 . 53465 1 49 . 1 . 1 29 29 MET HE1 H 1 1.93 0.01 . 1 . . . . . 252 MET HE . 53465 1 50 . 1 . 1 29 29 MET HE2 H 1 1.93 0.01 . 1 . . . . . 252 MET HE . 53465 1 51 . 1 . 1 29 29 MET HE3 H 1 1.93 0.01 . 1 . . . . . 252 MET HE . 53465 1 52 . 1 . 1 29 29 MET CE C 13 17.34 0.05 . 1 . . . . . 252 MET CE . 53465 1 53 . 1 . 1 30 30 ILE HG21 H 1 0.7 0.01 . 1 . . . . . 253 ILE HG2 . 53465 1 54 . 1 . 1 30 30 ILE HG22 H 1 0.7 0.01 . 1 . . . . . 253 ILE HG2 . 53465 1 55 . 1 . 1 30 30 ILE HG23 H 1 0.7 0.01 . 1 . . . . . 253 ILE HG2 . 53465 1 56 . 1 . 1 30 30 ILE HD11 H 1 0.55 0.01 . 1 . . . . . 253 ILE HD . 53465 1 57 . 1 . 1 30 30 ILE HD12 H 1 0.55 0.01 . 1 . . . . . 253 ILE HD . 53465 1 58 . 1 . 1 30 30 ILE HD13 H 1 0.55 0.01 . 1 . . . . . 253 ILE HD . 53465 1 59 . 1 . 1 30 30 ILE CG2 C 13 17.85 0.05 . 1 . . . . . 253 ILE CG2 . 53465 1 60 . 1 . 1 30 30 ILE CD1 C 13 12.95 0.05 . 1 . . . . . 253 ILE CD1 . 53465 1 61 . 1 . 1 33 33 THR HG21 H 1 1.05 0.01 . 1 . . . . . 256 THR HG2 . 53465 1 62 . 1 . 1 33 33 THR HG22 H 1 1.05 0.01 . 1 . . . . . 256 THR HG2 . 53465 1 63 . 1 . 1 33 33 THR HG23 H 1 1.05 0.01 . 1 . . . . . 256 THR HG2 . 53465 1 64 . 1 . 1 33 33 THR CG2 C 13 21.88 0.05 . 1 . . . . . 256 THR CG2 . 53465 1 65 . 1 . 1 36 36 VAL HG11 H 1 0.4 0.01 . 2 . . . . . 259 VAL HG1 . 53465 1 66 . 1 . 1 36 36 VAL HG12 H 1 0.4 0.01 . 2 . . . . . 259 VAL HG1 . 53465 1 67 . 1 . 1 36 36 VAL HG13 H 1 0.4 0.01 . 2 . . . . . 259 VAL HG1 . 53465 1 68 . 1 . 1 36 36 VAL HG21 H 1 0.85 0.01 . 2 . . . . . 259 VAL HG2 . 53465 1 69 . 1 . 1 36 36 VAL HG22 H 1 0.85 0.01 . 2 . . . . . 259 VAL HG2 . 53465 1 70 . 1 . 1 36 36 VAL HG23 H 1 0.85 0.01 . 2 . . . . . 259 VAL HG2 . 53465 1 71 . 1 . 1 36 36 VAL CG1 C 13 22.18 0.05 . 2 . . . . . 259 VAL CG1 . 53465 1 72 . 1 . 1 36 36 VAL CG2 C 13 23.08 0.05 . 2 . . . . . 259 VAL CG2 . 53465 1 73 . 1 . 1 37 37 THR HG21 H 1 1.29 0.01 . 1 . . . . . 260 THR HG2 . 53465 1 74 . 1 . 1 37 37 THR HG22 H 1 1.29 0.01 . 1 . . . . . 260 THR HG2 . 53465 1 75 . 1 . 1 37 37 THR HG23 H 1 1.29 0.01 . 1 . . . . . 260 THR HG2 . 53465 1 76 . 1 . 1 37 37 THR CG2 C 13 23.09 0.05 . 1 . . . . . 260 THR CG2 . 53465 1 77 . 1 . 1 40 40 VAL HG11 H 1 0.88 0.01 . 2 . . . . . 263 VAL HG1 . 53465 1 78 . 1 . 1 40 40 VAL HG12 H 1 0.88 0.01 . 2 . . . . . 263 VAL HG1 . 53465 1 79 . 1 . 1 40 40 VAL HG13 H 1 0.88 0.01 . 2 . . . . . 263 VAL HG1 . 53465 1 80 . 1 . 1 40 40 VAL CG1 C 13 23.5 0.05 . 2 . . . . . 263 VAL CG1 . 53465 1 81 . 1 . 1 41 41 VAL HG11 H 1 0.92 0.01 . 2 . . . . . 264 VAL HG1 . 53465 1 82 . 1 . 1 41 41 VAL HG12 H 1 0.92 0.01 . 2 . . . . . 264 VAL HG1 . 53465 1 83 . 1 . 1 41 41 VAL HG13 H 1 0.92 0.01 . 2 . . . . . 264 VAL HG1 . 53465 1 84 . 1 . 1 41 41 VAL CG1 C 13 22.05 0.05 . 2 . . . . . 264 VAL CG1 . 53465 1 85 . 1 . 1 50 50 VAL HG11 H 1 0.29 0.01 . 2 . . . . . 273 VAL HG1 . 53465 1 86 . 1 . 1 50 50 VAL HG12 H 1 0.29 0.01 . 2 . . . . . 273 VAL HG1 . 53465 1 87 . 1 . 1 50 50 VAL HG13 H 1 0.29 0.01 . 2 . . . . . 273 VAL HG1 . 53465 1 88 . 1 . 1 50 50 VAL CG1 C 13 23.12 0.05 . 2 . . . . . 273 VAL CG1 . 53465 1 89 . 1 . 1 56 56 VAL HG11 H 1 0.47 0.01 . 2 . . . . . 279 VAL HG1 . 53465 1 90 . 1 . 1 56 56 VAL HG12 H 1 0.47 0.01 . 2 . . . . . 279 VAL HG1 . 53465 1 91 . 1 . 1 56 56 VAL HG13 H 1 0.47 0.01 . 2 . . . . . 279 VAL HG1 . 53465 1 92 . 1 . 1 56 56 VAL CG1 C 13 20.5 0.05 . 2 . . . . . 279 VAL CG1 . 53465 1 93 . 1 . 1 59 59 VAL HG11 H 1 0.95 0.01 . 2 . . . . . 282 VAL HG1 . 53465 1 94 . 1 . 1 59 59 VAL HG12 H 1 0.95 0.01 . 2 . . . . . 282 VAL HG1 . 53465 1 95 . 1 . 1 59 59 VAL HG13 H 1 0.95 0.01 . 2 . . . . . 282 VAL HG1 . 53465 1 96 . 1 . 1 59 59 VAL CG1 C 13 20.98 0.05 . 2 . . . . . 282 VAL CG1 . 53465 1 97 . 1 . 1 61 61 VAL HG11 H 1 0.7 0.01 . 2 . . . . . 284 VAL HG1 . 53465 1 98 . 1 . 1 61 61 VAL HG12 H 1 0.7 0.01 . 2 . . . . . 284 VAL HG1 . 53465 1 99 . 1 . 1 61 61 VAL HG13 H 1 0.7 0.01 . 2 . . . . . 284 VAL HG1 . 53465 1 100 . 1 . 1 61 61 VAL CG1 C 13 19.62 0.05 . 2 . . . . . 284 VAL CG1 . 53465 1 101 . 1 . 1 64 64 ALA HB1 H 1 0.74 0.01 . 1 . . . . . 287 ALA HB . 53465 1 102 . 1 . 1 64 64 ALA HB2 H 1 0.74 0.01 . 1 . . . . . 287 ALA HB . 53465 1 103 . 1 . 1 64 64 ALA HB3 H 1 0.74 0.01 . 1 . . . . . 287 ALA HB . 53465 1 104 . 1 . 1 64 64 ALA CB C 13 20.54 0.05 . 1 . . . . . 287 ALA CB . 53465 1 105 . 1 . 1 82 82 VAL HG11 H 1 0.6 0.01 . 2 . . . . . 305 VAL HG1 . 53465 1 106 . 1 . 1 82 82 VAL HG12 H 1 0.6 0.01 . 2 . . . . . 305 VAL HG1 . 53465 1 107 . 1 . 1 82 82 VAL HG13 H 1 0.6 0.01 . 2 . . . . . 305 VAL HG1 . 53465 1 108 . 1 . 1 82 82 VAL HG21 H 1 0.75 0.01 . 2 . . . . . 305 VAL HG2 . 53465 1 109 . 1 . 1 82 82 VAL HG22 H 1 0.75 0.01 . 2 . . . . . 305 VAL HG2 . 53465 1 110 . 1 . 1 82 82 VAL HG23 H 1 0.75 0.01 . 2 . . . . . 305 VAL HG2 . 53465 1 111 . 1 . 1 82 82 VAL CG1 C 13 21.8 0.05 . 2 . . . . . 305 VAL CG1 . 53465 1 112 . 1 . 1 82 82 VAL CG2 C 13 21.13 0.05 . 2 . . . . . 305 VAL CG2 . 53465 1 113 . 1 . 1 83 83 LEU HD11 H 1 0.15 0.01 . 2 . . . . . 306 LEU HD1 . 53465 1 114 . 1 . 1 83 83 LEU HD12 H 1 0.15 0.01 . 2 . . . . . 306 LEU HD1 . 53465 1 115 . 1 . 1 83 83 LEU HD13 H 1 0.15 0.01 . 2 . . . . . 306 LEU HD1 . 53465 1 116 . 1 . 1 83 83 LEU HD21 H 1 0.41 0.01 . 2 . . . . . 306 LEU HD2 . 53465 1 117 . 1 . 1 83 83 LEU HD22 H 1 0.41 0.01 . 2 . . . . . 306 LEU HD2 . 53465 1 118 . 1 . 1 83 83 LEU HD23 H 1 0.41 0.01 . 2 . . . . . 306 LEU HD2 . 53465 1 119 . 1 . 1 83 83 LEU CD1 C 13 22.92 0.05 . 2 . . . . . 306 LEU CD1 . 53465 1 120 . 1 . 1 83 83 LEU CD2 C 13 26.46 0.05 . 2 . . . . . 306 LEU CD2 . 53465 1 121 . 1 . 1 84 84 THR HG21 H 1 1.03 0.01 . 1 . . . . . 307 THR HG2 . 53465 1 122 . 1 . 1 84 84 THR HG22 H 1 1.03 0.01 . 1 . . . . . 307 THR HG2 . 53465 1 123 . 1 . 1 84 84 THR HG23 H 1 1.03 0.01 . 1 . . . . . 307 THR HG2 . 53465 1 124 . 1 . 1 84 84 THR CG2 C 13 22.32 0.05 . 1 . . . . . 307 THR CG2 . 53465 1 125 . 1 . 1 85 85 VAL HG11 H 1 0.35 0.01 . 2 . . . . . 308 VAL HG1 . 53465 1 126 . 1 . 1 85 85 VAL HG12 H 1 0.35 0.01 . 2 . . . . . 308 VAL HG1 . 53465 1 127 . 1 . 1 85 85 VAL HG13 H 1 0.35 0.01 . 2 . . . . . 308 VAL HG1 . 53465 1 128 . 1 . 1 85 85 VAL HG21 H 1 0.17 0.01 . 2 . . . . . 308 VAL HG2 . 53465 1 129 . 1 . 1 85 85 VAL HG22 H 1 0.17 0.01 . 2 . . . . . 308 VAL HG2 . 53465 1 130 . 1 . 1 85 85 VAL HG23 H 1 0.17 0.01 . 2 . . . . . 308 VAL HG2 . 53465 1 131 . 1 . 1 85 85 VAL CG1 C 13 23.52 0.05 . 2 . . . . . 308 VAL CG1 . 53465 1 132 . 1 . 1 85 85 VAL CG2 C 13 19.2 0.05 . 2 . . . . . 308 VAL CG2 . 53465 1 133 . 1 . 1 86 86 LEU HD11 H 1 0.95 0.01 . 2 . . . . . 309 LEU HD1 . 53465 1 134 . 1 . 1 86 86 LEU HD12 H 1 0.95 0.01 . 2 . . . . . 309 LEU HD1 . 53465 1 135 . 1 . 1 86 86 LEU HD13 H 1 0.95 0.01 . 2 . . . . . 309 LEU HD1 . 53465 1 136 . 1 . 1 86 86 LEU CD1 C 13 24.87 0.05 . 2 . . . . . 309 LEU CD1 . 53465 1 137 . 1 . 1 91 91 LEU HD11 H 1 0.84 0.01 . 2 . . . . . 314 LEU HD1 . 53465 1 138 . 1 . 1 91 91 LEU HD12 H 1 0.84 0.01 . 2 . . . . . 314 LEU HD1 . 53465 1 139 . 1 . 1 91 91 LEU HD13 H 1 0.84 0.01 . 2 . . . . . 314 LEU HD1 . 53465 1 140 . 1 . 1 91 91 LEU CD1 C 13 25.48 0.05 . 2 . . . . . 314 LEU CD1 . 53465 1 141 . 1 . 1 100 100 VAL HG11 H 1 0.52 0.01 . 2 . . . . . 323 VAL HG1 . 53465 1 142 . 1 . 1 100 100 VAL HG12 H 1 0.52 0.01 . 2 . . . . . 323 VAL HG1 . 53465 1 143 . 1 . 1 100 100 VAL HG13 H 1 0.52 0.01 . 2 . . . . . 323 VAL HG1 . 53465 1 144 . 1 . 1 100 100 VAL HG21 H 1 0.3 0.01 . 2 . . . . . 323 VAL HG2 . 53465 1 145 . 1 . 1 100 100 VAL HG22 H 1 0.3 0.01 . 2 . . . . . 323 VAL HG2 . 53465 1 146 . 1 . 1 100 100 VAL HG23 H 1 0.3 0.01 . 2 . . . . . 323 VAL HG2 . 53465 1 147 . 1 . 1 100 100 VAL CG1 C 13 22.53 0.05 . 2 . . . . . 323 VAL CG1 . 53465 1 148 . 1 . 1 100 100 VAL CG2 C 13 20.57 0.05 . 2 . . . . . 323 VAL CG2 . 53465 1 149 . 1 . 1 107 107 ALA HB1 H 1 1.25 0.01 . 1 . . . . . 330 ALA HB . 53465 1 150 . 1 . 1 107 107 ALA HB2 H 1 1.25 0.01 . 1 . . . . . 330 ALA HB . 53465 1 151 . 1 . 1 107 107 ALA HB3 H 1 1.25 0.01 . 1 . . . . . 330 ALA HB . 53465 1 152 . 1 . 1 107 107 ALA CB C 13 19.76 0.05 . 1 . . . . . 330 ALA CB . 53465 1 153 . 1 . 1 109 109 ILE HG21 H 1 0.74 0.01 . 1 . . . . . 332 ILE HG2 . 53465 1 154 . 1 . 1 109 109 ILE HG22 H 1 0.74 0.01 . 1 . . . . . 332 ILE HG2 . 53465 1 155 . 1 . 1 109 109 ILE HG23 H 1 0.74 0.01 . 1 . . . . . 332 ILE HG2 . 53465 1 156 . 1 . 1 109 109 ILE HD11 H 1 0.76 0.01 . 1 . . . . . 332 ILE HD . 53465 1 157 . 1 . 1 109 109 ILE HD12 H 1 0.76 0.01 . 1 . . . . . 332 ILE HD . 53465 1 158 . 1 . 1 109 109 ILE HD13 H 1 0.76 0.01 . 1 . . . . . 332 ILE HD . 53465 1 159 . 1 . 1 109 109 ILE CG2 C 13 17.92 0.05 . 1 . . . . . 332 ILE CG2 . 53465 1 160 . 1 . 1 109 109 ILE CD1 C 13 14.14 0.05 . 1 . . . . . 332 ILE CD1 . 53465 1 161 . 1 . 1 112 112 THR HG21 H 1 0.97 0.01 . 1 . . . . . 335 THR HG2 . 53465 1 162 . 1 . 1 112 112 THR HG22 H 1 0.97 0.01 . 1 . . . . . 335 THR HG2 . 53465 1 163 . 1 . 1 112 112 THR HG23 H 1 0.97 0.01 . 1 . . . . . 335 THR HG2 . 53465 1 164 . 1 . 1 112 112 THR CG2 C 13 21.72 0.05 . 1 . . . . . 335 THR CG2 . 53465 1 165 . 1 . 1 113 113 ILE HG21 H 1 1.07 0.01 . 1 . . . . . 336 ILE HG2 . 53465 1 166 . 1 . 1 113 113 ILE HG22 H 1 1.07 0.01 . 1 . . . . . 336 ILE HG2 . 53465 1 167 . 1 . 1 113 113 ILE HG23 H 1 1.07 0.01 . 1 . . . . . 336 ILE HG2 . 53465 1 168 . 1 . 1 113 113 ILE HD11 H 1 1.00 0.01 . 1 . . . . . 336 ILE HD . 53465 1 169 . 1 . 1 113 113 ILE HD12 H 1 1.00 0.01 . 1 . . . . . 336 ILE HD . 53465 1 170 . 1 . 1 113 113 ILE HD13 H 1 1.00 0.01 . 1 . . . . . 336 ILE HD . 53465 1 171 . 1 . 1 113 113 ILE CG2 C 13 17.89 0.05 . 1 . . . . . 336 ILE CG2 . 53465 1 172 . 1 . 1 113 113 ILE CD1 C 13 14.84 0.05 . 1 . . . . . 336 ILE CD1 . 53465 1 173 . 1 . 1 125 125 VAL HG11 H 1 0.43 0.01 . 2 . . . . . 348 VAL HG1 . 53465 1 174 . 1 . 1 125 125 VAL HG12 H 1 0.43 0.01 . 2 . . . . . 348 VAL HG1 . 53465 1 175 . 1 . 1 125 125 VAL HG13 H 1 0.43 0.01 . 2 . . . . . 348 VAL HG1 . 53465 1 176 . 1 . 1 125 125 VAL CG1 C 13 21.18 0.05 . 2 . . . . . 348 VAL CG1 . 53465 1 177 . 1 . 1 128 128 LEU HD11 H 1 0.9 0.01 . 2 . . . . . 351 LEU HD1 . 53465 1 178 . 1 . 1 128 128 LEU HD12 H 1 0.9 0.01 . 2 . . . . . 351 LEU HD1 . 53465 1 179 . 1 . 1 128 128 LEU HD13 H 1 0.9 0.01 . 2 . . . . . 351 LEU HD1 . 53465 1 180 . 1 . 1 128 128 LEU CD1 C 13 26.84 0.05 . 2 . . . . . 351 LEU CD1 . 53465 1 181 . 1 . 1 135 135 LEU HD11 H 1 0.82 0.01 . 2 . . . . . 358 LEU HD1 . 53465 1 182 . 1 . 1 135 135 LEU HD12 H 1 0.82 0.01 . 2 . . . . . 358 LEU HD1 . 53465 1 183 . 1 . 1 135 135 LEU HD13 H 1 0.82 0.01 . 2 . . . . . 358 LEU HD1 . 53465 1 184 . 1 . 1 135 135 LEU HD21 H 1 1.02 0.01 . 2 . . . . . 358 LEU HD2 . 53465 1 185 . 1 . 1 135 135 LEU HD22 H 1 1.02 0.01 . 2 . . . . . 358 LEU HD2 . 53465 1 186 . 1 . 1 135 135 LEU HD23 H 1 1.02 0.01 . 2 . . . . . 358 LEU HD2 . 53465 1 187 . 1 . 1 135 135 LEU CD1 C 13 22.73 0.05 . 2 . . . . . 358 LEU CD1 . 53465 1 188 . 1 . 1 135 135 LEU CD2 C 13 25.62 0.05 . 2 . . . . . 358 LEU CD2 . 53465 1 189 . 1 . 1 136 136 THR HG21 H 1 1.26 0.01 . 1 . . . . . 359 THR HG2 . 53465 1 190 . 1 . 1 136 136 THR HG22 H 1 1.26 0.01 . 1 . . . . . 359 THR HG2 . 53465 1 191 . 1 . 1 136 136 THR HG23 H 1 1.26 0.01 . 1 . . . . . 359 THR HG2 . 53465 1 192 . 1 . 1 136 136 THR CG2 C 13 21.83 0.05 . 1 . . . . . 359 THR CG2 . 53465 1 193 . 1 . 1 140 140 VAL HG11 H 1 0.07 0.01 . 2 . . . . . 363 VAL HG1 . 53465 1 194 . 1 . 1 140 140 VAL HG12 H 1 0.07 0.01 . 2 . . . . . 363 VAL HG1 . 53465 1 195 . 1 . 1 140 140 VAL HG13 H 1 0.07 0.01 . 2 . . . . . 363 VAL HG1 . 53465 1 196 . 1 . 1 140 140 VAL CG1 C 13 17.82 0.05 . 2 . . . . . 363 VAL CG1 . 53465 1 197 . 1 . 1 142 142 LEU HD11 H 1 -0.12 0.01 . 2 . . . . . 365 LEU HD1 . 53465 1 198 . 1 . 1 142 142 LEU HD12 H 1 -0.12 0.01 . 2 . . . . . 365 LEU HD1 . 53465 1 199 . 1 . 1 142 142 LEU HD13 H 1 -0.12 0.01 . 2 . . . . . 365 LEU HD1 . 53465 1 200 . 1 . 1 142 142 LEU HD21 H 1 -0.19 0.01 . 2 . . . . . 365 LEU HD2 . 53465 1 201 . 1 . 1 142 142 LEU HD22 H 1 -0.19 0.01 . 2 . . . . . 365 LEU HD2 . 53465 1 202 . 1 . 1 142 142 LEU HD23 H 1 -0.19 0.01 . 2 . . . . . 365 LEU HD2 . 53465 1 203 . 1 . 1 142 142 LEU CD1 C 13 25.07 0.05 . 2 . . . . . 365 LEU CD1 . 53465 1 204 . 1 . 1 142 142 LEU CD2 C 13 23.96 0.05 . 2 . . . . . 365 LEU CD2 . 53465 1 205 . 1 . 1 145 145 LEU HD11 H 1 0.08 0.01 . 2 . . . . . 368 LEU HD1 . 53465 1 206 . 1 . 1 145 145 LEU HD12 H 1 0.08 0.01 . 2 . . . . . 368 LEU HD1 . 53465 1 207 . 1 . 1 145 145 LEU HD13 H 1 0.08 0.01 . 2 . . . . . 368 LEU HD1 . 53465 1 208 . 1 . 1 145 145 LEU CD1 C 13 21.09 0.05 . 2 . . . . . 368 LEU CD1 . 53465 1 209 . 1 . 1 146 146 VAL HG11 H 1 0.51 0.01 . 2 . . . . . 369 VAL HG1 . 53465 1 210 . 1 . 1 146 146 VAL HG12 H 1 0.51 0.01 . 2 . . . . . 369 VAL HG1 . 53465 1 211 . 1 . 1 146 146 VAL HG13 H 1 0.51 0.01 . 2 . . . . . 369 VAL HG1 . 53465 1 212 . 1 . 1 146 146 VAL CG1 C 13 23.67 0.05 . 2 . . . . . 369 VAL CG1 . 53465 1 213 . 1 . 1 154 154 ILE HG21 H 1 0.51 0.01 . 1 . . . . . 377 ILE HG2 . 53465 1 214 . 1 . 1 154 154 ILE HG22 H 1 0.51 0.01 . 1 . . . . . 377 ILE HG2 . 53465 1 215 . 1 . 1 154 154 ILE HG23 H 1 0.51 0.01 . 1 . . . . . 377 ILE HG2 . 53465 1 216 . 1 . 1 154 154 ILE CG2 C 13 15.77 0.05 . 1 . . . . . 377 ILE CG2 . 53465 1 217 . 1 . 1 155 155 ALA HB1 H 1 1.23 0.01 . 1 . . . . . 378 ALA HB . 53465 1 218 . 1 . 1 155 155 ALA HB2 H 1 1.23 0.01 . 1 . . . . . 378 ALA HB . 53465 1 219 . 1 . 1 155 155 ALA HB3 H 1 1.23 0.01 . 1 . . . . . 378 ALA HB . 53465 1 220 . 1 . 1 155 155 ALA CB C 13 22.27 0.05 . 1 . . . . . 378 ALA CB . 53465 1 221 . 1 . 1 156 156 VAL HG11 H 1 0.5 0.01 . 2 . . . . . 379 VAL HG1 . 53465 1 222 . 1 . 1 156 156 VAL HG12 H 1 0.5 0.01 . 2 . . . . . 379 VAL HG1 . 53465 1 223 . 1 . 1 156 156 VAL HG13 H 1 0.5 0.01 . 2 . . . . . 379 VAL HG1 . 53465 1 224 . 1 . 1 156 156 VAL HG21 H 1 0.69 0.01 . 2 . . . . . 379 VAL HG2 . 53465 1 225 . 1 . 1 156 156 VAL HG22 H 1 0.69 0.01 . 2 . . . . . 379 VAL HG2 . 53465 1 226 . 1 . 1 156 156 VAL HG23 H 1 0.69 0.01 . 2 . . . . . 379 VAL HG2 . 53465 1 227 . 1 . 1 156 156 VAL CG1 C 13 20.85 0.05 . 2 . . . . . 379 VAL CG1 . 53465 1 228 . 1 . 1 156 156 VAL CG2 C 13 22.25 0.05 . 2 . . . . . 379 VAL CG2 . 53465 1 229 . 1 . 1 170 170 THR HG21 H 1 1.57 0.01 . 1 . . . . . 393 THR HG2 . 53465 1 230 . 1 . 1 170 170 THR HG22 H 1 1.57 0.01 . 1 . . . . . 393 THR HG2 . 53465 1 231 . 1 . 1 170 170 THR HG23 H 1 1.57 0.01 . 1 . . . . . 393 THR HG2 . 53465 1 232 . 1 . 1 170 170 THR CG2 C 13 24.81 0.05 . 1 . . . . . 393 THR CG2 . 53465 1 233 . 1 . 1 174 174 VAL HG11 H 1 0.8 0.01 . 2 . . . . . 397 VAL HG1 . 53465 1 234 . 1 . 1 174 174 VAL HG12 H 1 0.8 0.01 . 2 . . . . . 397 VAL HG1 . 53465 1 235 . 1 . 1 174 174 VAL HG13 H 1 0.8 0.01 . 2 . . . . . 397 VAL HG1 . 53465 1 236 . 1 . 1 174 174 VAL CG1 C 13 22.29 0.05 . 2 . . . . . 397 VAL CG1 . 53465 1 237 . 1 . 1 175 175 LEU HD11 H 1 0.64 0.01 . 2 . . . . . 398 LEU HD1 . 53465 1 238 . 1 . 1 175 175 LEU HD12 H 1 0.64 0.01 . 2 . . . . . 398 LEU HD1 . 53465 1 239 . 1 . 1 175 175 LEU HD13 H 1 0.64 0.01 . 2 . . . . . 398 LEU HD1 . 53465 1 240 . 1 . 1 175 175 LEU HD21 H 1 0.22 0.01 . 2 . . . . . 398 LEU HD2 . 53465 1 241 . 1 . 1 175 175 LEU HD22 H 1 0.22 0.01 . 2 . . . . . 398 LEU HD2 . 53465 1 242 . 1 . 1 175 175 LEU HD23 H 1 0.22 0.01 . 2 . . . . . 398 LEU HD2 . 53465 1 243 . 1 . 1 175 175 LEU CD1 C 13 25.85 0.05 . 2 . . . . . 398 LEU CD1 . 53465 1 244 . 1 . 1 175 175 LEU CD2 C 13 23.03 0.05 . 2 . . . . . 398 LEU CD2 . 53465 1 245 . 1 . 1 187 187 LEU HD11 H 1 0.39 0.01 . 2 . . . . . 410 LEU HD1 . 53465 1 246 . 1 . 1 187 187 LEU HD12 H 1 0.39 0.01 . 2 . . . . . 410 LEU HD1 . 53465 1 247 . 1 . 1 187 187 LEU HD13 H 1 0.39 0.01 . 2 . . . . . 410 LEU HD1 . 53465 1 248 . 1 . 1 187 187 LEU HD21 H 1 -0.03 0.01 . 2 . . . . . 410 LEU HD2 . 53465 1 249 . 1 . 1 187 187 LEU HD22 H 1 -0.03 0.01 . 2 . . . . . 410 LEU HD2 . 53465 1 250 . 1 . 1 187 187 LEU HD23 H 1 -0.03 0.01 . 2 . . . . . 410 LEU HD2 . 53465 1 251 . 1 . 1 187 187 LEU CD1 C 13 23.47 0.05 . 2 . . . . . 410 LEU CD1 . 53465 1 252 . 1 . 1 187 187 LEU CD2 C 13 26.88 0.05 . 2 . . . . . 410 LEU CD2 . 53465 1 253 . 1 . 1 188 188 THR HG21 H 1 0.77 0.01 . 1 . . . . . 411 THR HG2 . 53465 1 254 . 1 . 1 188 188 THR HG22 H 1 0.77 0.01 . 1 . . . . . 411 THR HG2 . 53465 1 255 . 1 . 1 188 188 THR HG23 H 1 0.77 0.01 . 1 . . . . . 411 THR HG2 . 53465 1 256 . 1 . 1 188 188 THR CG2 C 13 21.49 0.05 . 1 . . . . . 411 THR CG2 . 53465 1 257 . 1 . 1 189 189 VAL HG11 H 1 0.37 0.01 . 2 . . . . . 412 VAL HG1 . 53465 1 258 . 1 . 1 189 189 VAL HG12 H 1 0.37 0.01 . 2 . . . . . 412 VAL HG1 . 53465 1 259 . 1 . 1 189 189 VAL HG13 H 1 0.37 0.01 . 2 . . . . . 412 VAL HG1 . 53465 1 260 . 1 . 1 189 189 VAL HG21 H 1 0.2 0.01 . 2 . . . . . 412 VAL HG2 . 53465 1 261 . 1 . 1 189 189 VAL HG22 H 1 0.2 0.01 . 2 . . . . . 412 VAL HG2 . 53465 1 262 . 1 . 1 189 189 VAL HG23 H 1 0.2 0.01 . 2 . . . . . 412 VAL HG2 . 53465 1 263 . 1 . 1 189 189 VAL CG1 C 13 21.68 0.05 . 2 . . . . . 412 VAL CG1 . 53465 1 264 . 1 . 1 189 189 VAL CG2 C 13 19.48 0.05 . 2 . . . . . 412 VAL CG2 . 53465 1 265 . 1 . 1 199 199 VAL HG11 H 1 0.85 0.01 . 2 . . . . . 422 VAL HG1 . 53465 1 266 . 1 . 1 199 199 VAL HG12 H 1 0.85 0.01 . 2 . . . . . 422 VAL HG1 . 53465 1 267 . 1 . 1 199 199 VAL HG13 H 1 0.85 0.01 . 2 . . . . . 422 VAL HG1 . 53465 1 268 . 1 . 1 199 199 VAL CG1 C 13 21.5 0.05 . 2 . . . . . 422 VAL CG1 . 53465 1 269 . 1 . 1 204 204 VAL HG11 H 1 0.53 0.01 . 2 . . . . . 427 VAL HG1 . 53465 1 270 . 1 . 1 204 204 VAL HG12 H 1 0.53 0.01 . 2 . . . . . 427 VAL HG1 . 53465 1 271 . 1 . 1 204 204 VAL HG13 H 1 0.53 0.01 . 2 . . . . . 427 VAL HG1 . 53465 1 272 . 1 . 1 204 204 VAL HG21 H 1 0.5 0.01 . 2 . . . . . 427 VAL HG2 . 53465 1 273 . 1 . 1 204 204 VAL HG22 H 1 0.5 0.01 . 2 . . . . . 427 VAL HG2 . 53465 1 274 . 1 . 1 204 204 VAL HG23 H 1 0.5 0.01 . 2 . . . . . 427 VAL HG2 . 53465 1 275 . 1 . 1 204 204 VAL CG1 C 13 21.94 0.05 . 2 . . . . . 427 VAL CG1 . 53465 1 276 . 1 . 1 204 204 VAL CG2 C 13 22.9 0.05 . 2 . . . . . 427 VAL CG2 . 53465 1 277 . 1 . 1 205 205 MET HE1 H 1 1.89 0.01 . 1 . . . . . 428 MET HE . 53465 1 278 . 1 . 1 205 205 MET HE2 H 1 1.89 0.01 . 1 . . . . . 428 MET HE . 53465 1 279 . 1 . 1 205 205 MET HE3 H 1 1.89 0.01 . 1 . . . . . 428 MET HE . 53465 1 280 . 1 . 1 205 205 MET CE C 13 17.81 0.05 . 1 . . . . . 428 MET CE . 53465 1 281 . 1 . 1 209 209 LEU HD11 H 1 0.89 0.01 . 2 . . . . . 432 LEU HD1 . 53465 1 282 . 1 . 1 209 209 LEU HD12 H 1 0.89 0.01 . 2 . . . . . 432 LEU HD1 . 53465 1 283 . 1 . 1 209 209 LEU HD13 H 1 0.89 0.01 . 2 . . . . . 432 LEU HD1 . 53465 1 284 . 1 . 1 209 209 LEU CD1 C 13 23.15 0.05 . 2 . . . . . 432 LEU CD1 . 53465 1 285 . 1 . 1 214 214 THR HG21 H 1 0.72 0.01 . 1 . . . . . 437 THR HG2 . 53465 1 286 . 1 . 1 214 214 THR HG22 H 1 0.72 0.01 . 1 . . . . . 437 THR HG2 . 53465 1 287 . 1 . 1 214 214 THR HG23 H 1 0.72 0.01 . 1 . . . . . 437 THR HG2 . 53465 1 288 . 1 . 1 214 214 THR CG2 C 13 19.75 0.05 . 1 . . . . . 437 THR CG2 . 53465 1 289 . 1 . 1 218 218 LEU HD11 H 1 1.07 0.01 . 2 . . . . . 441 LEU HD1 . 53465 1 290 . 1 . 1 218 218 LEU HD12 H 1 1.07 0.01 . 2 . . . . . 441 LEU HD1 . 53465 1 291 . 1 . 1 218 218 LEU HD13 H 1 1.07 0.01 . 2 . . . . . 441 LEU HD1 . 53465 1 292 . 1 . 1 218 218 LEU HD21 H 1 1.05 0.01 . 2 . . . . . 441 LEU HD2 . 53465 1 293 . 1 . 1 218 218 LEU HD22 H 1 1.05 0.01 . 2 . . . . . 441 LEU HD2 . 53465 1 294 . 1 . 1 218 218 LEU HD23 H 1 1.05 0.01 . 2 . . . . . 441 LEU HD2 . 53465 1 295 . 1 . 1 218 218 LEU CD1 C 13 24.23 0.05 . 2 . . . . . 441 LEU CD1 . 53465 1 296 . 1 . 1 218 218 LEU CD2 C 13 26.81 0.05 . 2 . . . . . 441 LEU CD2 . 53465 1 297 . 1 . 1 220 220 LEU HD11 H 1 0.63 0.01 . 2 . . . . . 443 LEU HD1 . 53465 1 298 . 1 . 1 220 220 LEU HD12 H 1 0.63 0.01 . 2 . . . . . 443 LEU HD1 . 53465 1 299 . 1 . 1 220 220 LEU HD13 H 1 0.63 0.01 . 2 . . . . . 443 LEU HD1 . 53465 1 300 . 1 . 1 220 220 LEU HD21 H 1 0.58 0.01 . 2 . . . . . 443 LEU HD2 . 53465 1 301 . 1 . 1 220 220 LEU HD22 H 1 0.58 0.01 . 2 . . . . . 443 LEU HD2 . 53465 1 302 . 1 . 1 220 220 LEU HD23 H 1 0.58 0.01 . 2 . . . . . 443 LEU HD2 . 53465 1 303 . 1 . 1 220 220 LEU CD1 C 13 24.18 0.05 . 2 . . . . . 443 LEU CD1 . 53465 1 304 . 1 . 1 220 220 LEU CD2 C 13 25.42 0.05 . 2 . . . . . 443 LEU CD2 . 53465 1 stop_ save_