data_50535 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50535 _Entry.Title ; Methyl assignments of human Z alpha1-antitrypsin bound to GSK716 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-28 _Entry.Accession_date 2020-10-28 _Entry.Last_release_date 2020-10-28 _Entry.Original_release_date 2020-10-28 _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 Alistair Jagger . M. . . 50535 2 Christopher Waudby . A. . 0000-0001-7810-3753 50535 3 James Irving . A. . 0000-0003-3204-6356 50535 4 John Christodoulou . . . 0000-0002-6710-3843 50535 5 David Lomas . A. . 0000-0003-2339-6979 50535 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50535 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 177 50535 '1H chemical shifts' 531 50535 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 . . 2021-04-22 . original BMRB . 50535 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50530 'Methyl assignments of recombinant wild-type human alpha1-antitrypsin' 50535 BMRB 50531 'Methyl assignments of recombinant wild-type human alpha1-antitrypsin bound to GSK716' 50535 BMRB 50532 'Methyl assignments of human M alpha1-antitrypsin' 50535 BMRB 50533 'Methyl assignments of human M alpha1-antitrypsin bound to GSK716' 50535 BMRB 50534 'Methyl assignments of human Z alpha1-antitrypsin' 50535 BMRB 50536 'S AAT' 50535 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50535 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33311470 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; High-resolution ex vivo NMR spectroscopy of human Z a1-antitrypsin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 1 _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 6371 _Citation.Page_last 6371 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alistair Jagger . M. . . 50535 1 2 Christopher Waudby . A. . . 50535 1 3 James Irving . A. . . 50535 1 4 John Christodoulou . . . . 50535 1 5 David Lomas . A. . . 50535 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50535 _Assembly.ID 1 _Assembly.Name 'human Z alpha1-antitrypsin bound to GSK716' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _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 'The ligand is GSK716, with Formula: C20 H21 N2 O3 F.' _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 AAT 1 $entity_1 . . yes native no no . . . 50535 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50535 _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 ; EDPQGDAAQKTDTSHHDQDH PTFNKITPNLAEFAFSLYRQ LAHQSNSTNIFFSPVSIATA FAMLSLGTKADTHDEILEGL NFNLTEIPEAQIHEGFQELL RTLNQPDSQLQLTTGNGLFL SEGLKLVDKFLEDVKKLYHS EAFTVNFGDTEEAKKQINDY VEKGTQGKIVDLVKELDRDT VFALVNYIFFKGKWERPFEV KDTEEEDFHVDQATTVKVPM MKRLGMFNIQHCKKLSSWVL LMKYLGNATAIFFLPDEGKL QHLENELTHDIITKFLENED RRSASLHLPKLSITGTYDLK SVLGQLGITKVFSNGADLSG VTEEAPLKLSKAVHKAVLTI DKKGTEAAGAMFLEAIPMSI PPEVKFNKPFVFLMIEQNTK SPLFMGKVVNPTQK ; _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 394 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 . GLU . 50535 1 2 . ASP . 50535 1 3 . PRO . 50535 1 4 . GLN . 50535 1 5 . GLY . 50535 1 6 . ASP . 50535 1 7 . ALA . 50535 1 8 . ALA . 50535 1 9 . GLN . 50535 1 10 . LYS . 50535 1 11 . THR . 50535 1 12 . ASP . 50535 1 13 . THR . 50535 1 14 . SER . 50535 1 15 . HIS . 50535 1 16 . HIS . 50535 1 17 . ASP . 50535 1 18 . GLN . 50535 1 19 . ASP . 50535 1 20 . HIS . 50535 1 21 . PRO . 50535 1 22 . THR . 50535 1 23 . PHE . 50535 1 24 . ASN . 50535 1 25 . LYS . 50535 1 26 . ILE . 50535 1 27 . THR . 50535 1 28 . PRO . 50535 1 29 . ASN . 50535 1 30 . LEU . 50535 1 31 . ALA . 50535 1 32 . GLU . 50535 1 33 . PHE . 50535 1 34 . ALA . 50535 1 35 . PHE . 50535 1 36 . SER . 50535 1 37 . LEU . 50535 1 38 . TYR . 50535 1 39 . ARG . 50535 1 40 . GLN . 50535 1 41 . LEU . 50535 1 42 . ALA . 50535 1 43 . HIS . 50535 1 44 . GLN . 50535 1 45 . SER . 50535 1 46 . ASN . 50535 1 47 . SER . 50535 1 48 . THR . 50535 1 49 . ASN . 50535 1 50 . ILE . 50535 1 51 . PHE . 50535 1 52 . PHE . 50535 1 53 . SER . 50535 1 54 . PRO . 50535 1 55 . VAL . 50535 1 56 . SER . 50535 1 57 . ILE . 50535 1 58 . ALA . 50535 1 59 . THR . 50535 1 60 . ALA . 50535 1 61 . PHE . 50535 1 62 . ALA . 50535 1 63 . MET . 50535 1 64 . LEU . 50535 1 65 . SER . 50535 1 66 . LEU . 50535 1 67 . GLY . 50535 1 68 . THR . 50535 1 69 . LYS . 50535 1 70 . ALA . 50535 1 71 . ASP . 50535 1 72 . THR . 50535 1 73 . HIS . 50535 1 74 . ASP . 50535 1 75 . GLU . 50535 1 76 . ILE . 50535 1 77 . LEU . 50535 1 78 . GLU . 50535 1 79 . GLY . 50535 1 80 . LEU . 50535 1 81 . ASN . 50535 1 82 . PHE . 50535 1 83 . ASN . 50535 1 84 . LEU . 50535 1 85 . THR . 50535 1 86 . GLU . 50535 1 87 . ILE . 50535 1 88 . PRO . 50535 1 89 . GLU . 50535 1 90 . ALA . 50535 1 91 . GLN . 50535 1 92 . ILE . 50535 1 93 . HIS . 50535 1 94 . GLU . 50535 1 95 . GLY . 50535 1 96 . PHE . 50535 1 97 . GLN . 50535 1 98 . GLU . 50535 1 99 . LEU . 50535 1 100 . LEU . 50535 1 101 . ARG . 50535 1 102 . THR . 50535 1 103 . LEU . 50535 1 104 . ASN . 50535 1 105 . GLN . 50535 1 106 . PRO . 50535 1 107 . ASP . 50535 1 108 . SER . 50535 1 109 . GLN . 50535 1 110 . LEU . 50535 1 111 . GLN . 50535 1 112 . LEU . 50535 1 113 . THR . 50535 1 114 . THR . 50535 1 115 . GLY . 50535 1 116 . ASN . 50535 1 117 . GLY . 50535 1 118 . LEU . 50535 1 119 . PHE . 50535 1 120 . LEU . 50535 1 121 . SER . 50535 1 122 . GLU . 50535 1 123 . GLY . 50535 1 124 . LEU . 50535 1 125 . LYS . 50535 1 126 . LEU . 50535 1 127 . VAL . 50535 1 128 . ASP . 50535 1 129 . LYS . 50535 1 130 . PHE . 50535 1 131 . LEU . 50535 1 132 . GLU . 50535 1 133 . ASP . 50535 1 134 . VAL . 50535 1 135 . LYS . 50535 1 136 . LYS . 50535 1 137 . LEU . 50535 1 138 . TYR . 50535 1 139 . HIS . 50535 1 140 . SER . 50535 1 141 . GLU . 50535 1 142 . ALA . 50535 1 143 . PHE . 50535 1 144 . THR . 50535 1 145 . VAL . 50535 1 146 . ASN . 50535 1 147 . PHE . 50535 1 148 . GLY . 50535 1 149 . ASP . 50535 1 150 . THR . 50535 1 151 . GLU . 50535 1 152 . GLU . 50535 1 153 . ALA . 50535 1 154 . LYS . 50535 1 155 . LYS . 50535 1 156 . GLN . 50535 1 157 . ILE . 50535 1 158 . ASN . 50535 1 159 . ASP . 50535 1 160 . TYR . 50535 1 161 . VAL . 50535 1 162 . GLU . 50535 1 163 . LYS . 50535 1 164 . GLY . 50535 1 165 . THR . 50535 1 166 . GLN . 50535 1 167 . GLY . 50535 1 168 . LYS . 50535 1 169 . ILE . 50535 1 170 . VAL . 50535 1 171 . ASP . 50535 1 172 . LEU . 50535 1 173 . VAL . 50535 1 174 . LYS . 50535 1 175 . GLU . 50535 1 176 . LEU . 50535 1 177 . ASP . 50535 1 178 . ARG . 50535 1 179 . ASP . 50535 1 180 . THR . 50535 1 181 . VAL . 50535 1 182 . PHE . 50535 1 183 . ALA . 50535 1 184 . LEU . 50535 1 185 . VAL . 50535 1 186 . ASN . 50535 1 187 . TYR . 50535 1 188 . ILE . 50535 1 189 . PHE . 50535 1 190 . PHE . 50535 1 191 . LYS . 50535 1 192 . GLY . 50535 1 193 . LYS . 50535 1 194 . TRP . 50535 1 195 . GLU . 50535 1 196 . ARG . 50535 1 197 . PRO . 50535 1 198 . PHE . 50535 1 199 . GLU . 50535 1 200 . VAL . 50535 1 201 . LYS . 50535 1 202 . ASP . 50535 1 203 . THR . 50535 1 204 . GLU . 50535 1 205 . GLU . 50535 1 206 . GLU . 50535 1 207 . ASP . 50535 1 208 . PHE . 50535 1 209 . HIS . 50535 1 210 . VAL . 50535 1 211 . ASP . 50535 1 212 . GLN . 50535 1 213 . ALA . 50535 1 214 . THR . 50535 1 215 . THR . 50535 1 216 . VAL . 50535 1 217 . LYS . 50535 1 218 . VAL . 50535 1 219 . PRO . 50535 1 220 . MET . 50535 1 221 . MET . 50535 1 222 . LYS . 50535 1 223 . ARG . 50535 1 224 . LEU . 50535 1 225 . GLY . 50535 1 226 . MET . 50535 1 227 . PHE . 50535 1 228 . ASN . 50535 1 229 . ILE . 50535 1 230 . GLN . 50535 1 231 . HIS . 50535 1 232 . CYS . 50535 1 233 . LYS . 50535 1 234 . LYS . 50535 1 235 . LEU . 50535 1 236 . SER . 50535 1 237 . SER . 50535 1 238 . TRP . 50535 1 239 . VAL . 50535 1 240 . LEU . 50535 1 241 . LEU . 50535 1 242 . MET . 50535 1 243 . LYS . 50535 1 244 . TYR . 50535 1 245 . LEU . 50535 1 246 . GLY . 50535 1 247 . ASN . 50535 1 248 . ALA . 50535 1 249 . THR . 50535 1 250 . ALA . 50535 1 251 . ILE . 50535 1 252 . PHE . 50535 1 253 . PHE . 50535 1 254 . LEU . 50535 1 255 . PRO . 50535 1 256 . ASP . 50535 1 257 . GLU . 50535 1 258 . GLY . 50535 1 259 . LYS . 50535 1 260 . LEU . 50535 1 261 . GLN . 50535 1 262 . HIS . 50535 1 263 . LEU . 50535 1 264 . GLU . 50535 1 265 . ASN . 50535 1 266 . GLU . 50535 1 267 . LEU . 50535 1 268 . THR . 50535 1 269 . HIS . 50535 1 270 . ASP . 50535 1 271 . ILE . 50535 1 272 . ILE . 50535 1 273 . THR . 50535 1 274 . LYS . 50535 1 275 . PHE . 50535 1 276 . LEU . 50535 1 277 . GLU . 50535 1 278 . ASN . 50535 1 279 . GLU . 50535 1 280 . ASP . 50535 1 281 . ARG . 50535 1 282 . ARG . 50535 1 283 . SER . 50535 1 284 . ALA . 50535 1 285 . SER . 50535 1 286 . LEU . 50535 1 287 . HIS . 50535 1 288 . LEU . 50535 1 289 . PRO . 50535 1 290 . LYS . 50535 1 291 . LEU . 50535 1 292 . SER . 50535 1 293 . ILE . 50535 1 294 . THR . 50535 1 295 . GLY . 50535 1 296 . THR . 50535 1 297 . TYR . 50535 1 298 . ASP . 50535 1 299 . LEU . 50535 1 300 . LYS . 50535 1 301 . SER . 50535 1 302 . VAL . 50535 1 303 . LEU . 50535 1 304 . GLY . 50535 1 305 . GLN . 50535 1 306 . LEU . 50535 1 307 . GLY . 50535 1 308 . ILE . 50535 1 309 . THR . 50535 1 310 . LYS . 50535 1 311 . VAL . 50535 1 312 . PHE . 50535 1 313 . SER . 50535 1 314 . ASN . 50535 1 315 . GLY . 50535 1 316 . ALA . 50535 1 317 . ASP . 50535 1 318 . LEU . 50535 1 319 . SER . 50535 1 320 . GLY . 50535 1 321 . VAL . 50535 1 322 . THR . 50535 1 323 . GLU . 50535 1 324 . GLU . 50535 1 325 . ALA . 50535 1 326 . PRO . 50535 1 327 . LEU . 50535 1 328 . LYS . 50535 1 329 . LEU . 50535 1 330 . SER . 50535 1 331 . LYS . 50535 1 332 . ALA . 50535 1 333 . VAL . 50535 1 334 . HIS . 50535 1 335 . LYS . 50535 1 336 . ALA . 50535 1 337 . VAL . 50535 1 338 . LEU . 50535 1 339 . THR . 50535 1 340 . ILE . 50535 1 341 . ASP . 50535 1 342 . LYS . 50535 1 343 . LYS . 50535 1 344 . GLY . 50535 1 345 . THR . 50535 1 346 . GLU . 50535 1 347 . ALA . 50535 1 348 . ALA . 50535 1 349 . GLY . 50535 1 350 . ALA . 50535 1 351 . MET . 50535 1 352 . PHE . 50535 1 353 . LEU . 50535 1 354 . GLU . 50535 1 355 . ALA . 50535 1 356 . ILE . 50535 1 357 . PRO . 50535 1 358 . MET . 50535 1 359 . SER . 50535 1 360 . ILE . 50535 1 361 . PRO . 50535 1 362 . PRO . 50535 1 363 . GLU . 50535 1 364 . VAL . 50535 1 365 . LYS . 50535 1 366 . PHE . 50535 1 367 . ASN . 50535 1 368 . LYS . 50535 1 369 . PRO . 50535 1 370 . PHE . 50535 1 371 . VAL . 50535 1 372 . PHE . 50535 1 373 . LEU . 50535 1 374 . MET . 50535 1 375 . ILE . 50535 1 376 . GLU . 50535 1 377 . GLN . 50535 1 378 . ASN . 50535 1 379 . THR . 50535 1 380 . LYS . 50535 1 381 . SER . 50535 1 382 . PRO . 50535 1 383 . LEU . 50535 1 384 . PHE . 50535 1 385 . MET . 50535 1 386 . GLY . 50535 1 387 . LYS . 50535 1 388 . VAL . 50535 1 389 . VAL . 50535 1 390 . ASN . 50535 1 391 . PRO . 50535 1 392 . THR . 50535 1 393 . GLN . 50535 1 394 . LYS . 50535 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 . GLU 1 1 50535 1 . ASP 2 2 50535 1 . PRO 3 3 50535 1 . GLN 4 4 50535 1 . GLY 5 5 50535 1 . ASP 6 6 50535 1 . ALA 7 7 50535 1 . ALA 8 8 50535 1 . GLN 9 9 50535 1 . LYS 10 10 50535 1 . THR 11 11 50535 1 . ASP 12 12 50535 1 . THR 13 13 50535 1 . SER 14 14 50535 1 . HIS 15 15 50535 1 . HIS 16 16 50535 1 . ASP 17 17 50535 1 . GLN 18 18 50535 1 . ASP 19 19 50535 1 . HIS 20 20 50535 1 . PRO 21 21 50535 1 . THR 22 22 50535 1 . PHE 23 23 50535 1 . ASN 24 24 50535 1 . LYS 25 25 50535 1 . ILE 26 26 50535 1 . THR 27 27 50535 1 . PRO 28 28 50535 1 . ASN 29 29 50535 1 . LEU 30 30 50535 1 . ALA 31 31 50535 1 . GLU 32 32 50535 1 . PHE 33 33 50535 1 . ALA 34 34 50535 1 . PHE 35 35 50535 1 . SER 36 36 50535 1 . LEU 37 37 50535 1 . TYR 38 38 50535 1 . ARG 39 39 50535 1 . GLN 40 40 50535 1 . LEU 41 41 50535 1 . ALA 42 42 50535 1 . HIS 43 43 50535 1 . GLN 44 44 50535 1 . SER 45 45 50535 1 . ASN 46 46 50535 1 . SER 47 47 50535 1 . THR 48 48 50535 1 . ASN 49 49 50535 1 . ILE 50 50 50535 1 . PHE 51 51 50535 1 . PHE 52 52 50535 1 . SER 53 53 50535 1 . PRO 54 54 50535 1 . VAL 55 55 50535 1 . SER 56 56 50535 1 . ILE 57 57 50535 1 . ALA 58 58 50535 1 . THR 59 59 50535 1 . ALA 60 60 50535 1 . PHE 61 61 50535 1 . ALA 62 62 50535 1 . MET 63 63 50535 1 . LEU 64 64 50535 1 . SER 65 65 50535 1 . LEU 66 66 50535 1 . GLY 67 67 50535 1 . THR 68 68 50535 1 . LYS 69 69 50535 1 . ALA 70 70 50535 1 . ASP 71 71 50535 1 . THR 72 72 50535 1 . HIS 73 73 50535 1 . ASP 74 74 50535 1 . GLU 75 75 50535 1 . ILE 76 76 50535 1 . LEU 77 77 50535 1 . GLU 78 78 50535 1 . GLY 79 79 50535 1 . LEU 80 80 50535 1 . ASN 81 81 50535 1 . PHE 82 82 50535 1 . ASN 83 83 50535 1 . LEU 84 84 50535 1 . THR 85 85 50535 1 . GLU 86 86 50535 1 . ILE 87 87 50535 1 . PRO 88 88 50535 1 . GLU 89 89 50535 1 . ALA 90 90 50535 1 . GLN 91 91 50535 1 . ILE 92 92 50535 1 . HIS 93 93 50535 1 . GLU 94 94 50535 1 . GLY 95 95 50535 1 . PHE 96 96 50535 1 . GLN 97 97 50535 1 . GLU 98 98 50535 1 . LEU 99 99 50535 1 . LEU 100 100 50535 1 . ARG 101 101 50535 1 . THR 102 102 50535 1 . LEU 103 103 50535 1 . ASN 104 104 50535 1 . GLN 105 105 50535 1 . PRO 106 106 50535 1 . ASP 107 107 50535 1 . SER 108 108 50535 1 . GLN 109 109 50535 1 . LEU 110 110 50535 1 . GLN 111 111 50535 1 . LEU 112 112 50535 1 . THR 113 113 50535 1 . THR 114 114 50535 1 . GLY 115 115 50535 1 . ASN 116 116 50535 1 . GLY 117 117 50535 1 . LEU 118 118 50535 1 . PHE 119 119 50535 1 . LEU 120 120 50535 1 . SER 121 121 50535 1 . GLU 122 122 50535 1 . GLY 123 123 50535 1 . LEU 124 124 50535 1 . LYS 125 125 50535 1 . LEU 126 126 50535 1 . VAL 127 127 50535 1 . ASP 128 128 50535 1 . LYS 129 129 50535 1 . PHE 130 130 50535 1 . LEU 131 131 50535 1 . GLU 132 132 50535 1 . ASP 133 133 50535 1 . VAL 134 134 50535 1 . LYS 135 135 50535 1 . LYS 136 136 50535 1 . LEU 137 137 50535 1 . TYR 138 138 50535 1 . HIS 139 139 50535 1 . SER 140 140 50535 1 . GLU 141 141 50535 1 . ALA 142 142 50535 1 . PHE 143 143 50535 1 . THR 144 144 50535 1 . VAL 145 145 50535 1 . ASN 146 146 50535 1 . PHE 147 147 50535 1 . GLY 148 148 50535 1 . ASP 149 149 50535 1 . THR 150 150 50535 1 . GLU 151 151 50535 1 . GLU 152 152 50535 1 . ALA 153 153 50535 1 . LYS 154 154 50535 1 . LYS 155 155 50535 1 . GLN 156 156 50535 1 . ILE 157 157 50535 1 . ASN 158 158 50535 1 . ASP 159 159 50535 1 . TYR 160 160 50535 1 . VAL 161 161 50535 1 . GLU 162 162 50535 1 . LYS 163 163 50535 1 . GLY 164 164 50535 1 . THR 165 165 50535 1 . GLN 166 166 50535 1 . GLY 167 167 50535 1 . LYS 168 168 50535 1 . ILE 169 169 50535 1 . VAL 170 170 50535 1 . ASP 171 171 50535 1 . LEU 172 172 50535 1 . VAL 173 173 50535 1 . LYS 174 174 50535 1 . GLU 175 175 50535 1 . LEU 176 176 50535 1 . ASP 177 177 50535 1 . ARG 178 178 50535 1 . ASP 179 179 50535 1 . THR 180 180 50535 1 . VAL 181 181 50535 1 . PHE 182 182 50535 1 . ALA 183 183 50535 1 . LEU 184 184 50535 1 . VAL 185 185 50535 1 . ASN 186 186 50535 1 . TYR 187 187 50535 1 . ILE 188 188 50535 1 . PHE 189 189 50535 1 . PHE 190 190 50535 1 . LYS 191 191 50535 1 . GLY 192 192 50535 1 . LYS 193 193 50535 1 . TRP 194 194 50535 1 . GLU 195 195 50535 1 . ARG 196 196 50535 1 . PRO 197 197 50535 1 . PHE 198 198 50535 1 . GLU 199 199 50535 1 . VAL 200 200 50535 1 . LYS 201 201 50535 1 . ASP 202 202 50535 1 . THR 203 203 50535 1 . GLU 204 204 50535 1 . GLU 205 205 50535 1 . GLU 206 206 50535 1 . ASP 207 207 50535 1 . PHE 208 208 50535 1 . HIS 209 209 50535 1 . VAL 210 210 50535 1 . ASP 211 211 50535 1 . GLN 212 212 50535 1 . ALA 213 213 50535 1 . THR 214 214 50535 1 . THR 215 215 50535 1 . VAL 216 216 50535 1 . LYS 217 217 50535 1 . VAL 218 218 50535 1 . PRO 219 219 50535 1 . MET 220 220 50535 1 . MET 221 221 50535 1 . LYS 222 222 50535 1 . ARG 223 223 50535 1 . LEU 224 224 50535 1 . GLY 225 225 50535 1 . MET 226 226 50535 1 . PHE 227 227 50535 1 . ASN 228 228 50535 1 . ILE 229 229 50535 1 . GLN 230 230 50535 1 . HIS 231 231 50535 1 . CYS 232 232 50535 1 . LYS 233 233 50535 1 . LYS 234 234 50535 1 . LEU 235 235 50535 1 . SER 236 236 50535 1 . SER 237 237 50535 1 . TRP 238 238 50535 1 . VAL 239 239 50535 1 . LEU 240 240 50535 1 . LEU 241 241 50535 1 . MET 242 242 50535 1 . LYS 243 243 50535 1 . TYR 244 244 50535 1 . LEU 245 245 50535 1 . GLY 246 246 50535 1 . ASN 247 247 50535 1 . ALA 248 248 50535 1 . THR 249 249 50535 1 . ALA 250 250 50535 1 . ILE 251 251 50535 1 . PHE 252 252 50535 1 . PHE 253 253 50535 1 . LEU 254 254 50535 1 . PRO 255 255 50535 1 . ASP 256 256 50535 1 . GLU 257 257 50535 1 . GLY 258 258 50535 1 . LYS 259 259 50535 1 . LEU 260 260 50535 1 . GLN 261 261 50535 1 . HIS 262 262 50535 1 . LEU 263 263 50535 1 . GLU 264 264 50535 1 . ASN 265 265 50535 1 . GLU 266 266 50535 1 . LEU 267 267 50535 1 . THR 268 268 50535 1 . HIS 269 269 50535 1 . ASP 270 270 50535 1 . ILE 271 271 50535 1 . ILE 272 272 50535 1 . THR 273 273 50535 1 . LYS 274 274 50535 1 . PHE 275 275 50535 1 . LEU 276 276 50535 1 . GLU 277 277 50535 1 . ASN 278 278 50535 1 . GLU 279 279 50535 1 . ASP 280 280 50535 1 . ARG 281 281 50535 1 . ARG 282 282 50535 1 . SER 283 283 50535 1 . ALA 284 284 50535 1 . SER 285 285 50535 1 . LEU 286 286 50535 1 . HIS 287 287 50535 1 . LEU 288 288 50535 1 . PRO 289 289 50535 1 . LYS 290 290 50535 1 . LEU 291 291 50535 1 . SER 292 292 50535 1 . ILE 293 293 50535 1 . THR 294 294 50535 1 . GLY 295 295 50535 1 . THR 296 296 50535 1 . TYR 297 297 50535 1 . ASP 298 298 50535 1 . LEU 299 299 50535 1 . LYS 300 300 50535 1 . SER 301 301 50535 1 . VAL 302 302 50535 1 . LEU 303 303 50535 1 . GLY 304 304 50535 1 . GLN 305 305 50535 1 . LEU 306 306 50535 1 . GLY 307 307 50535 1 . ILE 308 308 50535 1 . THR 309 309 50535 1 . LYS 310 310 50535 1 . VAL 311 311 50535 1 . PHE 312 312 50535 1 . SER 313 313 50535 1 . ASN 314 314 50535 1 . GLY 315 315 50535 1 . ALA 316 316 50535 1 . ASP 317 317 50535 1 . LEU 318 318 50535 1 . SER 319 319 50535 1 . GLY 320 320 50535 1 . VAL 321 321 50535 1 . THR 322 322 50535 1 . GLU 323 323 50535 1 . GLU 324 324 50535 1 . ALA 325 325 50535 1 . PRO 326 326 50535 1 . LEU 327 327 50535 1 . LYS 328 328 50535 1 . LEU 329 329 50535 1 . SER 330 330 50535 1 . LYS 331 331 50535 1 . ALA 332 332 50535 1 . VAL 333 333 50535 1 . HIS 334 334 50535 1 . LYS 335 335 50535 1 . ALA 336 336 50535 1 . VAL 337 337 50535 1 . LEU 338 338 50535 1 . THR 339 339 50535 1 . ILE 340 340 50535 1 . ASP 341 341 50535 1 . LYS 342 342 50535 1 . LYS 343 343 50535 1 . GLY 344 344 50535 1 . THR 345 345 50535 1 . GLU 346 346 50535 1 . ALA 347 347 50535 1 . ALA 348 348 50535 1 . GLY 349 349 50535 1 . ALA 350 350 50535 1 . MET 351 351 50535 1 . PHE 352 352 50535 1 . LEU 353 353 50535 1 . GLU 354 354 50535 1 . ALA 355 355 50535 1 . ILE 356 356 50535 1 . PRO 357 357 50535 1 . MET 358 358 50535 1 . SER 359 359 50535 1 . ILE 360 360 50535 1 . PRO 361 361 50535 1 . PRO 362 362 50535 1 . GLU 363 363 50535 1 . VAL 364 364 50535 1 . LYS 365 365 50535 1 . PHE 366 366 50535 1 . ASN 367 367 50535 1 . LYS 368 368 50535 1 . PRO 369 369 50535 1 . PHE 370 370 50535 1 . VAL 371 371 50535 1 . PHE 372 372 50535 1 . LEU 373 373 50535 1 . MET 374 374 50535 1 . ILE 375 375 50535 1 . GLU 376 376 50535 1 . GLN 377 377 50535 1 . ASN 378 378 50535 1 . THR 379 379 50535 1 . LYS 380 380 50535 1 . SER 381 381 50535 1 . PRO 382 382 50535 1 . LEU 383 383 50535 1 . PHE 384 384 50535 1 . MET 385 385 50535 1 . GLY 386 386 50535 1 . LYS 387 387 50535 1 . VAL 388 388 50535 1 . VAL 389 389 50535 1 . ASN 390 390 50535 1 . PRO 391 391 50535 1 . THR 392 392 50535 1 . GLN 393 393 50535 1 . LYS 394 394 50535 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 50535 _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 . . . . . . . . . . . . . 50535 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 50535 _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 . 'purified from the natural source' . . . . . . . . . . . . . . . . 50535 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50535 _Sample.ID 1 _Sample.Name 'Z AAT + GSK716' _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 'Z alpha1-antitrypsin' 'natural abundance' . . 1 $entity_1 . . 336 . . uM . . . . 50535 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50535 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50535 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50535 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 50535 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 50535 1 7 GSK716 'natural abundance' . . . . . . 672 . . uM . . . . 50535 1 8 DMSO '[U-98% 2H]' . . . . . . 1.7 . . % . . . . 50535 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 50535 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 400 . mM 50535 1 pH 8.0 . pH 50535 1 pressure 1 . atm 50535 1 temperature 298 . K 50535 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50535 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50535 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50535 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50535 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50535 _Software.ID 3 _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' . 50535 3 'peak picking' . 50535 3 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 50535 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 900 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 50535 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50535 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' Z_716bound.zip . 'Time-domain (raw spectral data)' . . 50535 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 50535 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name water _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 water protons . . . . ppm 4.77 na indirect 0.25144953 . . . . . 50535 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . 50535 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 50535 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Human Z AAT bound to GSK716' _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' . . . 50535 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50535 1 2 $software_2 . . 50535 1 3 $software_3 . . 50535 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 26 26 ILE HG21 H 1 0.785 . . 1 . . . . . 26 ILE HG2 . 50535 1 2 . 1 . 1 26 26 ILE HG22 H 1 0.785 . . 1 . . . . . 26 ILE HG2 . 50535 1 3 . 1 . 1 26 26 ILE HG23 H 1 0.785 . . 1 . . . . . 26 ILE HG2 . 50535 1 4 . 1 . 1 26 26 ILE HD11 H 1 0.060 . . 1 . . . . . 26 ILE HD1 . 50535 1 5 . 1 . 1 26 26 ILE HD12 H 1 0.060 . . 1 . . . . . 26 ILE HD1 . 50535 1 6 . 1 . 1 26 26 ILE HD13 H 1 0.060 . . 1 . . . . . 26 ILE HD1 . 50535 1 7 . 1 . 1 26 26 ILE CG2 C 13 18.318 . . 1 . . . . . 26 ILE CG2 . 50535 1 8 . 1 . 1 26 26 ILE CD1 C 13 13.007 . . 1 . . . . . 26 ILE CD1 . 50535 1 9 . 1 . 1 30 30 LEU HD11 H 1 0.823 . . 1 . . . . . 30 LEU HD1 . 50535 1 10 . 1 . 1 30 30 LEU HD12 H 1 0.823 . . 1 . . . . . 30 LEU HD1 . 50535 1 11 . 1 . 1 30 30 LEU HD13 H 1 0.823 . . 1 . . . . . 30 LEU HD1 . 50535 1 12 . 1 . 1 30 30 LEU HD21 H 1 0.943 . . 1 . . . . . 30 LEU HD2 . 50535 1 13 . 1 . 1 30 30 LEU HD22 H 1 0.943 . . 1 . . . . . 30 LEU HD2 . 50535 1 14 . 1 . 1 30 30 LEU HD23 H 1 0.943 . . 1 . . . . . 30 LEU HD2 . 50535 1 15 . 1 . 1 30 30 LEU CD1 C 13 26.390 . . 1 . . . . . 30 LEU CD1 . 50535 1 16 . 1 . 1 30 30 LEU CD2 C 13 24.171 . . 1 . . . . . 30 LEU CD2 . 50535 1 17 . 1 . 1 37 37 LEU HD11 H 1 0.124 . . 1 . . . . . 37 LEU HD1 . 50535 1 18 . 1 . 1 37 37 LEU HD12 H 1 0.124 . . 1 . . . . . 37 LEU HD1 . 50535 1 19 . 1 . 1 37 37 LEU HD13 H 1 0.124 . . 1 . . . . . 37 LEU HD1 . 50535 1 20 . 1 . 1 37 37 LEU HD21 H 1 -0.229 . . 1 . . . . . 37 LEU HD2 . 50535 1 21 . 1 . 1 37 37 LEU HD22 H 1 -0.229 . . 1 . . . . . 37 LEU HD2 . 50535 1 22 . 1 . 1 37 37 LEU HD23 H 1 -0.229 . . 1 . . . . . 37 LEU HD2 . 50535 1 23 . 1 . 1 37 37 LEU CD1 C 13 24.659 . . 1 . . . . . 37 LEU CD1 . 50535 1 24 . 1 . 1 37 37 LEU CD2 C 13 24.620 . . 1 . . . . . 37 LEU CD2 . 50535 1 25 . 1 . 1 41 41 LEU HD11 H 1 0.034 . . 1 . . . . . 41 LEU HD1 . 50535 1 26 . 1 . 1 41 41 LEU HD12 H 1 0.034 . . 1 . . . . . 41 LEU HD1 . 50535 1 27 . 1 . 1 41 41 LEU HD13 H 1 0.034 . . 1 . . . . . 41 LEU HD1 . 50535 1 28 . 1 . 1 41 41 LEU HD21 H 1 0.655 . . 1 . . . . . 41 LEU HD2 . 50535 1 29 . 1 . 1 41 41 LEU HD22 H 1 0.655 . . 1 . . . . . 41 LEU HD2 . 50535 1 30 . 1 . 1 41 41 LEU HD23 H 1 0.655 . . 1 . . . . . 41 LEU HD2 . 50535 1 31 . 1 . 1 41 41 LEU CD1 C 13 26.002 . . 1 . . . . . 41 LEU CD1 . 50535 1 32 . 1 . 1 41 41 LEU CD2 C 13 22.614 . . 1 . . . . . 41 LEU CD2 . 50535 1 33 . 1 . 1 42 42 ALA HB1 H 1 1.032 . . 1 . . . . . 42 ALA HB . 50535 1 34 . 1 . 1 42 42 ALA HB2 H 1 1.032 . . 1 . . . . . 42 ALA HB . 50535 1 35 . 1 . 1 42 42 ALA HB3 H 1 1.032 . . 1 . . . . . 42 ALA HB . 50535 1 36 . 1 . 1 42 42 ALA CB C 13 17.384 . . 1 . . . . . 42 ALA CB . 50535 1 37 . 1 . 1 50 50 ILE HG21 H 1 1.151 . . 1 . . . . . 50 ILE HG2 . 50535 1 38 . 1 . 1 50 50 ILE HG22 H 1 1.151 . . 1 . . . . . 50 ILE HG2 . 50535 1 39 . 1 . 1 50 50 ILE HG23 H 1 1.151 . . 1 . . . . . 50 ILE HG2 . 50535 1 40 . 1 . 1 50 50 ILE HD11 H 1 0.534 . . 1 . . . . . 50 ILE HD1 . 50535 1 41 . 1 . 1 50 50 ILE HD12 H 1 0.534 . . 1 . . . . . 50 ILE HD1 . 50535 1 42 . 1 . 1 50 50 ILE HD13 H 1 0.534 . . 1 . . . . . 50 ILE HD1 . 50535 1 43 . 1 . 1 50 50 ILE CG2 C 13 18.074 . . 1 . . . . . 50 ILE CG2 . 50535 1 44 . 1 . 1 50 50 ILE CD1 C 13 13.606 . . 1 . . . . . 50 ILE CD1 . 50535 1 45 . 1 . 1 55 55 VAL HG11 H 1 0.811 . . 1 . . . . . 55 VAL HG1 . 50535 1 46 . 1 . 1 55 55 VAL HG12 H 1 0.811 . . 1 . . . . . 55 VAL HG1 . 50535 1 47 . 1 . 1 55 55 VAL HG13 H 1 0.811 . . 1 . . . . . 55 VAL HG1 . 50535 1 48 . 1 . 1 55 55 VAL HG21 H 1 0.938 . . 1 . . . . . 55 VAL HG2 . 50535 1 49 . 1 . 1 55 55 VAL HG22 H 1 0.938 . . 1 . . . . . 55 VAL HG2 . 50535 1 50 . 1 . 1 55 55 VAL HG23 H 1 0.938 . . 1 . . . . . 55 VAL HG2 . 50535 1 51 . 1 . 1 55 55 VAL CG1 C 13 20.615 . . 1 . . . . . 55 VAL CG1 . 50535 1 52 . 1 . 1 55 55 VAL CG2 C 13 23.259 . . 1 . . . . . 55 VAL CG2 . 50535 1 53 . 1 . 1 57 57 ILE HG21 H 1 0.828 . . 1 . . . . . 57 ILE HG2 . 50535 1 54 . 1 . 1 57 57 ILE HG22 H 1 0.828 . . 1 . . . . . 57 ILE HG2 . 50535 1 55 . 1 . 1 57 57 ILE HG23 H 1 0.828 . . 1 . . . . . 57 ILE HG2 . 50535 1 56 . 1 . 1 57 57 ILE HD11 H 1 0.360 . . 1 . . . . . 57 ILE HD1 . 50535 1 57 . 1 . 1 57 57 ILE HD12 H 1 0.360 . . 1 . . . . . 57 ILE HD1 . 50535 1 58 . 1 . 1 57 57 ILE HD13 H 1 0.360 . . 1 . . . . . 57 ILE HD1 . 50535 1 59 . 1 . 1 57 57 ILE CG2 C 13 18.035 . . 1 . . . . . 57 ILE CG2 . 50535 1 60 . 1 . 1 57 57 ILE CD1 C 13 14.897 . . 1 . . . . . 57 ILE CD1 . 50535 1 61 . 1 . 1 58 58 ALA HB1 H 1 1.439 . . 1 . . . . . 58 ALA HB . 50535 1 62 . 1 . 1 58 58 ALA HB2 H 1 1.439 . . 1 . . . . . 58 ALA HB . 50535 1 63 . 1 . 1 58 58 ALA HB3 H 1 1.439 . . 1 . . . . . 58 ALA HB . 50535 1 64 . 1 . 1 58 58 ALA CB C 13 19.026 . . 1 . . . . . 58 ALA CB . 50535 1 65 . 1 . 1 60 60 ALA HB1 H 1 1.502 . . 1 . . . . . 60 ALA HB . 50535 1 66 . 1 . 1 60 60 ALA HB2 H 1 1.502 . . 1 . . . . . 60 ALA HB . 50535 1 67 . 1 . 1 60 60 ALA HB3 H 1 1.502 . . 1 . . . . . 60 ALA HB . 50535 1 68 . 1 . 1 60 60 ALA CB C 13 17.834 . . 1 . . . . . 60 ALA CB . 50535 1 69 . 1 . 1 62 62 ALA HB1 H 1 0.830 . . 1 . . . . . 62 ALA HB . 50535 1 70 . 1 . 1 62 62 ALA HB2 H 1 0.830 . . 1 . . . . . 62 ALA HB . 50535 1 71 . 1 . 1 62 62 ALA HB3 H 1 0.830 . . 1 . . . . . 62 ALA HB . 50535 1 72 . 1 . 1 62 62 ALA CB C 13 17.260 . . 1 . . . . . 62 ALA CB . 50535 1 73 . 1 . 1 63 63 MET HE1 H 1 1.831 . . 1 . . . . . 63 MET HE . 50535 1 74 . 1 . 1 63 63 MET HE2 H 1 1.831 . . 1 . . . . . 63 MET HE . 50535 1 75 . 1 . 1 63 63 MET HE3 H 1 1.831 . . 1 . . . . . 63 MET HE . 50535 1 76 . 1 . 1 63 63 MET CE C 13 16.802 . . 1 . . . . . 63 MET CE . 50535 1 77 . 1 . 1 64 64 LEU HD11 H 1 0.605 . . 1 . . . . . 64 LEU HD1 . 50535 1 78 . 1 . 1 64 64 LEU HD12 H 1 0.605 . . 1 . . . . . 64 LEU HD1 . 50535 1 79 . 1 . 1 64 64 LEU HD13 H 1 0.605 . . 1 . . . . . 64 LEU HD1 . 50535 1 80 . 1 . 1 64 64 LEU HD21 H 1 0.359 . . 1 . . . . . 64 LEU HD2 . 50535 1 81 . 1 . 1 64 64 LEU HD22 H 1 0.359 . . 1 . . . . . 64 LEU HD2 . 50535 1 82 . 1 . 1 64 64 LEU HD23 H 1 0.359 . . 1 . . . . . 64 LEU HD2 . 50535 1 83 . 1 . 1 64 64 LEU CD1 C 13 24.069 . . 1 . . . . . 64 LEU CD1 . 50535 1 84 . 1 . 1 64 64 LEU CD2 C 13 27.380 . . 1 . . . . . 64 LEU CD2 . 50535 1 85 . 1 . 1 66 66 LEU HD11 H 1 0.806 . . 1 . . . . . 66 LEU HD1 . 50535 1 86 . 1 . 1 66 66 LEU HD12 H 1 0.806 . . 1 . . . . . 66 LEU HD1 . 50535 1 87 . 1 . 1 66 66 LEU HD13 H 1 0.806 . . 1 . . . . . 66 LEU HD1 . 50535 1 88 . 1 . 1 66 66 LEU HD21 H 1 0.403 . . 1 . . . . . 66 LEU HD2 . 50535 1 89 . 1 . 1 66 66 LEU HD22 H 1 0.403 . . 1 . . . . . 66 LEU HD2 . 50535 1 90 . 1 . 1 66 66 LEU HD23 H 1 0.403 . . 1 . . . . . 66 LEU HD2 . 50535 1 91 . 1 . 1 66 66 LEU CD1 C 13 26.328 . . 1 . . . . . 66 LEU CD1 . 50535 1 92 . 1 . 1 66 66 LEU CD2 C 13 21.990 . . 1 . . . . . 66 LEU CD2 . 50535 1 93 . 1 . 1 70 70 ALA HB1 H 1 1.657 . . 1 . . . . . 70 ALA HB . 50535 1 94 . 1 . 1 70 70 ALA HB2 H 1 1.657 . . 1 . . . . . 70 ALA HB . 50535 1 95 . 1 . 1 70 70 ALA HB3 H 1 1.657 . . 1 . . . . . 70 ALA HB . 50535 1 96 . 1 . 1 70 70 ALA CB C 13 17.787 . . 1 . . . . . 70 ALA CB . 50535 1 97 . 1 . 1 76 76 ILE HG21 H 1 0.865 . . 1 . . . . . 76 ILE HG2 . 50535 1 98 . 1 . 1 76 76 ILE HG22 H 1 0.865 . . 1 . . . . . 76 ILE HG2 . 50535 1 99 . 1 . 1 76 76 ILE HG23 H 1 0.865 . . 1 . . . . . 76 ILE HG2 . 50535 1 100 . 1 . 1 76 76 ILE HD11 H 1 0.759 . . 1 . . . . . 76 ILE HD1 . 50535 1 101 . 1 . 1 76 76 ILE HD12 H 1 0.759 . . 1 . . . . . 76 ILE HD1 . 50535 1 102 . 1 . 1 76 76 ILE HD13 H 1 0.759 . . 1 . . . . . 76 ILE HD1 . 50535 1 103 . 1 . 1 76 76 ILE CG2 C 13 18.736 . . 1 . . . . . 76 ILE CG2 . 50535 1 104 . 1 . 1 76 76 ILE CD1 C 13 14.612 . . 1 . . . . . 76 ILE CD1 . 50535 1 105 . 1 . 1 77 77 LEU HD11 H 1 0.551 . . 1 . . . . . 77 LEU HD1 . 50535 1 106 . 1 . 1 77 77 LEU HD12 H 1 0.551 . . 1 . . . . . 77 LEU HD1 . 50535 1 107 . 1 . 1 77 77 LEU HD13 H 1 0.551 . . 1 . . . . . 77 LEU HD1 . 50535 1 108 . 1 . 1 77 77 LEU HD21 H 1 0.619 . . 1 . . . . . 77 LEU HD2 . 50535 1 109 . 1 . 1 77 77 LEU HD22 H 1 0.619 . . 1 . . . . . 77 LEU HD2 . 50535 1 110 . 1 . 1 77 77 LEU HD23 H 1 0.619 . . 1 . . . . . 77 LEU HD2 . 50535 1 111 . 1 . 1 77 77 LEU CD1 C 13 25.839 . . 1 . . . . . 77 LEU CD1 . 50535 1 112 . 1 . 1 77 77 LEU CD2 C 13 21.414 . . 1 . . . . . 77 LEU CD2 . 50535 1 113 . 1 . 1 80 80 LEU HD11 H 1 0.695 . . 1 . . . . . 80 LEU HD1 . 50535 1 114 . 1 . 1 80 80 LEU HD12 H 1 0.695 . . 1 . . . . . 80 LEU HD1 . 50535 1 115 . 1 . 1 80 80 LEU HD13 H 1 0.695 . . 1 . . . . . 80 LEU HD1 . 50535 1 116 . 1 . 1 80 80 LEU HD21 H 1 0.088 . . 1 . . . . . 80 LEU HD2 . 50535 1 117 . 1 . 1 80 80 LEU HD22 H 1 0.088 . . 1 . . . . . 80 LEU HD2 . 50535 1 118 . 1 . 1 80 80 LEU HD23 H 1 0.088 . . 1 . . . . . 80 LEU HD2 . 50535 1 119 . 1 . 1 80 80 LEU CD1 C 13 25.701 . . 1 . . . . . 80 LEU CD1 . 50535 1 120 . 1 . 1 80 80 LEU CD2 C 13 22.022 . . 1 . . . . . 80 LEU CD2 . 50535 1 121 . 1 . 1 84 84 LEU HD11 H 1 0.998 . . 1 . . . . . 84 LEU HD1 . 50535 1 122 . 1 . 1 84 84 LEU HD12 H 1 0.998 . . 1 . . . . . 84 LEU HD1 . 50535 1 123 . 1 . 1 84 84 LEU HD13 H 1 0.998 . . 1 . . . . . 84 LEU HD1 . 50535 1 124 . 1 . 1 84 84 LEU HD21 H 1 0.850 . . 1 . . . . . 84 LEU HD2 . 50535 1 125 . 1 . 1 84 84 LEU HD22 H 1 0.850 . . 1 . . . . . 84 LEU HD2 . 50535 1 126 . 1 . 1 84 84 LEU HD23 H 1 0.850 . . 1 . . . . . 84 LEU HD2 . 50535 1 127 . 1 . 1 84 84 LEU CD1 C 13 25.470 . . 1 . . . . . 84 LEU CD1 . 50535 1 128 . 1 . 1 84 84 LEU CD2 C 13 23.009 . . 1 . . . . . 84 LEU CD2 . 50535 1 129 . 1 . 1 87 87 ILE HG21 H 1 0.848 . . 1 . . . . . 87 ILE HG2 . 50535 1 130 . 1 . 1 87 87 ILE HG22 H 1 0.848 . . 1 . . . . . 87 ILE HG2 . 50535 1 131 . 1 . 1 87 87 ILE HG23 H 1 0.848 . . 1 . . . . . 87 ILE HG2 . 50535 1 132 . 1 . 1 87 87 ILE HD11 H 1 0.846 . . 1 . . . . . 87 ILE HD1 . 50535 1 133 . 1 . 1 87 87 ILE HD12 H 1 0.846 . . 1 . . . . . 87 ILE HD1 . 50535 1 134 . 1 . 1 87 87 ILE HD13 H 1 0.846 . . 1 . . . . . 87 ILE HD1 . 50535 1 135 . 1 . 1 87 87 ILE CG2 C 13 16.482 . . 1 . . . . . 87 ILE CG2 . 50535 1 136 . 1 . 1 87 87 ILE CD1 C 13 14.082 . . 1 . . . . . 87 ILE CD1 . 50535 1 137 . 1 . 1 90 90 ALA HB1 H 1 1.429 . . 1 . . . . . 90 ALA HB . 50535 1 138 . 1 . 1 90 90 ALA HB2 H 1 1.429 . . 1 . . . . . 90 ALA HB . 50535 1 139 . 1 . 1 90 90 ALA HB3 H 1 1.429 . . 1 . . . . . 90 ALA HB . 50535 1 140 . 1 . 1 90 90 ALA CB C 13 18.508 . . 1 . . . . . 90 ALA CB . 50535 1 141 . 1 . 1 92 92 ILE HG21 H 1 0.001 . . 1 . . . . . 92 ILE HG2 . 50535 1 142 . 1 . 1 92 92 ILE HG22 H 1 0.001 . . 1 . . . . . 92 ILE HG2 . 50535 1 143 . 1 . 1 92 92 ILE HG23 H 1 0.001 . . 1 . . . . . 92 ILE HG2 . 50535 1 144 . 1 . 1 92 92 ILE HD11 H 1 0.230 . . 1 . . . . . 92 ILE HD1 . 50535 1 145 . 1 . 1 92 92 ILE HD12 H 1 0.230 . . 1 . . . . . 92 ILE HD1 . 50535 1 146 . 1 . 1 92 92 ILE HD13 H 1 0.230 . . 1 . . . . . 92 ILE HD1 . 50535 1 147 . 1 . 1 92 92 ILE CG2 C 13 15.643 . . 1 . . . . . 92 ILE CG2 . 50535 1 148 . 1 . 1 92 92 ILE CD1 C 13 14.777 . . 1 . . . . . 92 ILE CD1 . 50535 1 149 . 1 . 1 99 99 LEU HD11 H 1 0.748 . . 1 . . . . . 99 LEU HD1 . 50535 1 150 . 1 . 1 99 99 LEU HD12 H 1 0.748 . . 1 . . . . . 99 LEU HD1 . 50535 1 151 . 1 . 1 99 99 LEU HD13 H 1 0.748 . . 1 . . . . . 99 LEU HD1 . 50535 1 152 . 1 . 1 99 99 LEU HD21 H 1 0.800 . . 1 . . . . . 99 LEU HD2 . 50535 1 153 . 1 . 1 99 99 LEU HD22 H 1 0.800 . . 1 . . . . . 99 LEU HD2 . 50535 1 154 . 1 . 1 99 99 LEU HD23 H 1 0.800 . . 1 . . . . . 99 LEU HD2 . 50535 1 155 . 1 . 1 99 99 LEU CD1 C 13 24.654 . . 1 . . . . . 99 LEU CD1 . 50535 1 156 . 1 . 1 99 99 LEU CD2 C 13 25.536 . . 1 . . . . . 99 LEU CD2 . 50535 1 157 . 1 . 1 100 100 LEU HD21 H 1 0.856 . . 1 . . . . . 100 LEU HD2 . 50535 1 158 . 1 . 1 100 100 LEU HD22 H 1 0.856 . . 1 . . . . . 100 LEU HD2 . 50535 1 159 . 1 . 1 100 100 LEU HD23 H 1 0.856 . . 1 . . . . . 100 LEU HD2 . 50535 1 160 . 1 . 1 100 100 LEU CD2 C 13 22.820 . . 1 . . . . . 100 LEU CD2 . 50535 1 161 . 1 . 1 103 103 LEU HD11 H 1 0.665 . . 1 . . . . . 103 LEU HD1 . 50535 1 162 . 1 . 1 103 103 LEU HD12 H 1 0.665 . . 1 . . . . . 103 LEU HD1 . 50535 1 163 . 1 . 1 103 103 LEU HD13 H 1 0.665 . . 1 . . . . . 103 LEU HD1 . 50535 1 164 . 1 . 1 103 103 LEU HD21 H 1 0.744 . . 1 . . . . . 103 LEU HD2 . 50535 1 165 . 1 . 1 103 103 LEU HD22 H 1 0.744 . . 1 . . . . . 103 LEU HD2 . 50535 1 166 . 1 . 1 103 103 LEU HD23 H 1 0.744 . . 1 . . . . . 103 LEU HD2 . 50535 1 167 . 1 . 1 103 103 LEU CD1 C 13 24.845 . . 1 . . . . . 103 LEU CD1 . 50535 1 168 . 1 . 1 103 103 LEU CD2 C 13 22.342 . . 1 . . . . . 103 LEU CD2 . 50535 1 169 . 1 . 1 112 112 LEU HD11 H 1 1.142 . . 1 . . . . . 112 LEU HD1 . 50535 1 170 . 1 . 1 112 112 LEU HD12 H 1 1.142 . . 1 . . . . . 112 LEU HD1 . 50535 1 171 . 1 . 1 112 112 LEU HD13 H 1 1.142 . . 1 . . . . . 112 LEU HD1 . 50535 1 172 . 1 . 1 112 112 LEU HD21 H 1 0.979 . . 1 . . . . . 112 LEU HD2 . 50535 1 173 . 1 . 1 112 112 LEU HD22 H 1 0.979 . . 1 . . . . . 112 LEU HD2 . 50535 1 174 . 1 . 1 112 112 LEU HD23 H 1 0.979 . . 1 . . . . . 112 LEU HD2 . 50535 1 175 . 1 . 1 112 112 LEU CD1 C 13 25.214 . . 1 . . . . . 112 LEU CD1 . 50535 1 176 . 1 . 1 112 112 LEU CD2 C 13 27.088 . . 1 . . . . . 112 LEU CD2 . 50535 1 177 . 1 . 1 118 118 LEU HD11 H 1 0.864 . . 1 . . . . . 118 LEU HD1 . 50535 1 178 . 1 . 1 118 118 LEU HD12 H 1 0.864 . . 1 . . . . . 118 LEU HD1 . 50535 1 179 . 1 . 1 118 118 LEU HD13 H 1 0.864 . . 1 . . . . . 118 LEU HD1 . 50535 1 180 . 1 . 1 118 118 LEU HD21 H 1 0.992 . . 1 . . . . . 118 LEU HD2 . 50535 1 181 . 1 . 1 118 118 LEU HD22 H 1 0.992 . . 1 . . . . . 118 LEU HD2 . 50535 1 182 . 1 . 1 118 118 LEU HD23 H 1 0.992 . . 1 . . . . . 118 LEU HD2 . 50535 1 183 . 1 . 1 118 118 LEU CD1 C 13 26.063 . . 1 . . . . . 118 LEU CD1 . 50535 1 184 . 1 . 1 118 118 LEU CD2 C 13 25.553 . . 1 . . . . . 118 LEU CD2 . 50535 1 185 . 1 . 1 120 120 LEU HD11 H 1 0.616 . . 1 . . . . . 120 LEU HD1 . 50535 1 186 . 1 . 1 120 120 LEU HD12 H 1 0.616 . . 1 . . . . . 120 LEU HD1 . 50535 1 187 . 1 . 1 120 120 LEU HD13 H 1 0.616 . . 1 . . . . . 120 LEU HD1 . 50535 1 188 . 1 . 1 120 120 LEU HD21 H 1 0.264 . . 1 . . . . . 120 LEU HD2 . 50535 1 189 . 1 . 1 120 120 LEU HD22 H 1 0.264 . . 1 . . . . . 120 LEU HD2 . 50535 1 190 . 1 . 1 120 120 LEU HD23 H 1 0.264 . . 1 . . . . . 120 LEU HD2 . 50535 1 191 . 1 . 1 120 120 LEU CD1 C 13 25.324 . . 1 . . . . . 120 LEU CD1 . 50535 1 192 . 1 . 1 120 120 LEU CD2 C 13 25.350 . . 1 . . . . . 120 LEU CD2 . 50535 1 193 . 1 . 1 124 124 LEU HD21 H 1 0.837 . . 1 . . . . . 124 LEU HD2 . 50535 1 194 . 1 . 1 124 124 LEU HD22 H 1 0.837 . . 1 . . . . . 124 LEU HD2 . 50535 1 195 . 1 . 1 124 124 LEU HD23 H 1 0.837 . . 1 . . . . . 124 LEU HD2 . 50535 1 196 . 1 . 1 124 124 LEU CD2 C 13 23.232 . . 1 . . . . . 124 LEU CD2 . 50535 1 197 . 1 . 1 126 126 LEU HD11 H 1 0.781 . . 1 . . . . . 126 LEU HD1 . 50535 1 198 . 1 . 1 126 126 LEU HD12 H 1 0.781 . . 1 . . . . . 126 LEU HD1 . 50535 1 199 . 1 . 1 126 126 LEU HD13 H 1 0.781 . . 1 . . . . . 126 LEU HD1 . 50535 1 200 . 1 . 1 126 126 LEU HD21 H 1 0.622 . . 1 . . . . . 126 LEU HD2 . 50535 1 201 . 1 . 1 126 126 LEU HD22 H 1 0.622 . . 1 . . . . . 126 LEU HD2 . 50535 1 202 . 1 . 1 126 126 LEU HD23 H 1 0.622 . . 1 . . . . . 126 LEU HD2 . 50535 1 203 . 1 . 1 126 126 LEU CD1 C 13 26.013 . . 1 . . . . . 126 LEU CD1 . 50535 1 204 . 1 . 1 126 126 LEU CD2 C 13 23.940 . . 1 . . . . . 126 LEU CD2 . 50535 1 205 . 1 . 1 127 127 VAL HG11 H 1 1.061 . . 1 . . . . . 127 VAL HG1 . 50535 1 206 . 1 . 1 127 127 VAL HG12 H 1 1.061 . . 1 . . . . . 127 VAL HG1 . 50535 1 207 . 1 . 1 127 127 VAL HG13 H 1 1.061 . . 1 . . . . . 127 VAL HG1 . 50535 1 208 . 1 . 1 127 127 VAL HG21 H 1 0.806 . . 1 . . . . . 127 VAL HG2 . 50535 1 209 . 1 . 1 127 127 VAL HG22 H 1 0.806 . . 1 . . . . . 127 VAL HG2 . 50535 1 210 . 1 . 1 127 127 VAL HG23 H 1 0.806 . . 1 . . . . . 127 VAL HG2 . 50535 1 211 . 1 . 1 127 127 VAL CG1 C 13 22.302 . . 1 . . . . . 127 VAL CG1 . 50535 1 212 . 1 . 1 127 127 VAL CG2 C 13 21.664 . . 1 . . . . . 127 VAL CG2 . 50535 1 213 . 1 . 1 131 131 LEU HD11 H 1 0.901 . . 1 . . . . . 131 LEU HD1 . 50535 1 214 . 1 . 1 131 131 LEU HD12 H 1 0.901 . . 1 . . . . . 131 LEU HD1 . 50535 1 215 . 1 . 1 131 131 LEU HD13 H 1 0.901 . . 1 . . . . . 131 LEU HD1 . 50535 1 216 . 1 . 1 131 131 LEU CD1 C 13 25.405 . . 1 . . . . . 131 LEU CD1 . 50535 1 217 . 1 . 1 134 134 VAL HG11 H 1 0.264 . . 1 . . . . . 134 VAL HG1 . 50535 1 218 . 1 . 1 134 134 VAL HG12 H 1 0.264 . . 1 . . . . . 134 VAL HG1 . 50535 1 219 . 1 . 1 134 134 VAL HG13 H 1 0.264 . . 1 . . . . . 134 VAL HG1 . 50535 1 220 . 1 . 1 134 134 VAL HG21 H 1 0.215 . . 1 . . . . . 134 VAL HG2 . 50535 1 221 . 1 . 1 134 134 VAL HG22 H 1 0.215 . . 1 . . . . . 134 VAL HG2 . 50535 1 222 . 1 . 1 134 134 VAL HG23 H 1 0.215 . . 1 . . . . . 134 VAL HG2 . 50535 1 223 . 1 . 1 134 134 VAL CG1 C 13 21.858 . . 1 . . . . . 134 VAL CG1 . 50535 1 224 . 1 . 1 134 134 VAL CG2 C 13 20.037 . . 1 . . . . . 134 VAL CG2 . 50535 1 225 . 1 . 1 137 137 LEU HD11 H 1 0.741 . . 1 . . . . . 137 LEU HD1 . 50535 1 226 . 1 . 1 137 137 LEU HD12 H 1 0.741 . . 1 . . . . . 137 LEU HD1 . 50535 1 227 . 1 . 1 137 137 LEU HD13 H 1 0.741 . . 1 . . . . . 137 LEU HD1 . 50535 1 228 . 1 . 1 137 137 LEU HD21 H 1 0.680 . . 1 . . . . . 137 LEU HD2 . 50535 1 229 . 1 . 1 137 137 LEU HD22 H 1 0.680 . . 1 . . . . . 137 LEU HD2 . 50535 1 230 . 1 . 1 137 137 LEU HD23 H 1 0.680 . . 1 . . . . . 137 LEU HD2 . 50535 1 231 . 1 . 1 137 137 LEU CD1 C 13 25.281 . . 1 . . . . . 137 LEU CD1 . 50535 1 232 . 1 . 1 137 137 LEU CD2 C 13 22.447 . . 1 . . . . . 137 LEU CD2 . 50535 1 233 . 1 . 1 145 145 VAL HG11 H 1 0.353 . . 1 . . . . . 145 VAL HG1 . 50535 1 234 . 1 . 1 145 145 VAL HG12 H 1 0.353 . . 1 . . . . . 145 VAL HG1 . 50535 1 235 . 1 . 1 145 145 VAL HG13 H 1 0.353 . . 1 . . . . . 145 VAL HG1 . 50535 1 236 . 1 . 1 145 145 VAL HG21 H 1 0.134 . . 1 . . . . . 145 VAL HG2 . 50535 1 237 . 1 . 1 145 145 VAL HG22 H 1 0.134 . . 1 . . . . . 145 VAL HG2 . 50535 1 238 . 1 . 1 145 145 VAL HG23 H 1 0.134 . . 1 . . . . . 145 VAL HG2 . 50535 1 239 . 1 . 1 145 145 VAL CG1 C 13 21.878 . . 1 . . . . . 145 VAL CG1 . 50535 1 240 . 1 . 1 145 145 VAL CG2 C 13 20.090 . . 1 . . . . . 145 VAL CG2 . 50535 1 241 . 1 . 1 153 153 ALA HB1 H 1 1.178 . . 1 . . . . . 153 ALA HB . 50535 1 242 . 1 . 1 153 153 ALA HB2 H 1 1.178 . . 1 . . . . . 153 ALA HB . 50535 1 243 . 1 . 1 153 153 ALA HB3 H 1 1.178 . . 1 . . . . . 153 ALA HB . 50535 1 244 . 1 . 1 153 153 ALA CB C 13 18.599 . . 1 . . . . . 153 ALA CB . 50535 1 245 . 1 . 1 157 157 ILE HG21 H 1 0.406 . . 1 . . . . . 157 ILE HG2 . 50535 1 246 . 1 . 1 157 157 ILE HG22 H 1 0.406 . . 1 . . . . . 157 ILE HG2 . 50535 1 247 . 1 . 1 157 157 ILE HG23 H 1 0.406 . . 1 . . . . . 157 ILE HG2 . 50535 1 248 . 1 . 1 157 157 ILE HD11 H 1 0.425 . . 1 . . . . . 157 ILE HD1 . 50535 1 249 . 1 . 1 157 157 ILE HD12 H 1 0.425 . . 1 . . . . . 157 ILE HD1 . 50535 1 250 . 1 . 1 157 157 ILE HD13 H 1 0.425 . . 1 . . . . . 157 ILE HD1 . 50535 1 251 . 1 . 1 157 157 ILE CG2 C 13 16.707 . . 1 . . . . . 157 ILE CG2 . 50535 1 252 . 1 . 1 157 157 ILE CD1 C 13 13.529 . . 1 . . . . . 157 ILE CD1 . 50535 1 253 . 1 . 1 161 161 VAL HG11 H 1 0.410 . . 1 . . . . . 161 VAL HG1 . 50535 1 254 . 1 . 1 161 161 VAL HG12 H 1 0.410 . . 1 . . . . . 161 VAL HG1 . 50535 1 255 . 1 . 1 161 161 VAL HG13 H 1 0.410 . . 1 . . . . . 161 VAL HG1 . 50535 1 256 . 1 . 1 161 161 VAL HG21 H 1 1.091 . . 1 . . . . . 161 VAL HG2 . 50535 1 257 . 1 . 1 161 161 VAL HG22 H 1 1.091 . . 1 . . . . . 161 VAL HG2 . 50535 1 258 . 1 . 1 161 161 VAL HG23 H 1 1.091 . . 1 . . . . . 161 VAL HG2 . 50535 1 259 . 1 . 1 161 161 VAL CG1 C 13 21.347 . . 1 . . . . . 161 VAL CG1 . 50535 1 260 . 1 . 1 161 161 VAL CG2 C 13 23.297 . . 1 . . . . . 161 VAL CG2 . 50535 1 261 . 1 . 1 169 169 ILE HG21 H 1 0.582 . . 1 . . . . . 169 ILE HG2 . 50535 1 262 . 1 . 1 169 169 ILE HG22 H 1 0.582 . . 1 . . . . . 169 ILE HG2 . 50535 1 263 . 1 . 1 169 169 ILE HG23 H 1 0.582 . . 1 . . . . . 169 ILE HG2 . 50535 1 264 . 1 . 1 169 169 ILE HD11 H 1 0.818 . . 1 . . . . . 169 ILE HD1 . 50535 1 265 . 1 . 1 169 169 ILE HD12 H 1 0.818 . . 1 . . . . . 169 ILE HD1 . 50535 1 266 . 1 . 1 169 169 ILE HD13 H 1 0.818 . . 1 . . . . . 169 ILE HD1 . 50535 1 267 . 1 . 1 169 169 ILE CG2 C 13 18.402 . . 1 . . . . . 169 ILE CG2 . 50535 1 268 . 1 . 1 169 169 ILE CD1 C 13 12.797 . . 1 . . . . . 169 ILE CD1 . 50535 1 269 . 1 . 1 170 170 VAL HG11 H 1 0.653 . . 1 . . . . . 170 VAL HG1 . 50535 1 270 . 1 . 1 170 170 VAL HG12 H 1 0.653 . . 1 . . . . . 170 VAL HG1 . 50535 1 271 . 1 . 1 170 170 VAL HG13 H 1 0.653 . . 1 . . . . . 170 VAL HG1 . 50535 1 272 . 1 . 1 170 170 VAL HG21 H 1 0.620 . . 1 . . . . . 170 VAL HG2 . 50535 1 273 . 1 . 1 170 170 VAL HG22 H 1 0.620 . . 1 . . . . . 170 VAL HG2 . 50535 1 274 . 1 . 1 170 170 VAL HG23 H 1 0.620 . . 1 . . . . . 170 VAL HG2 . 50535 1 275 . 1 . 1 170 170 VAL CG1 C 13 21.327 . . 1 . . . . . 170 VAL CG1 . 50535 1 276 . 1 . 1 170 170 VAL CG2 C 13 19.709 . . 1 . . . . . 170 VAL CG2 . 50535 1 277 . 1 . 1 172 172 LEU HD11 H 1 0.916 . . 1 . . . . . 172 LEU HD1 . 50535 1 278 . 1 . 1 172 172 LEU HD12 H 1 0.916 . . 1 . . . . . 172 LEU HD1 . 50535 1 279 . 1 . 1 172 172 LEU HD13 H 1 0.916 . . 1 . . . . . 172 LEU HD1 . 50535 1 280 . 1 . 1 172 172 LEU HD21 H 1 0.900 . . 1 . . . . . 172 LEU HD2 . 50535 1 281 . 1 . 1 172 172 LEU HD22 H 1 0.900 . . 1 . . . . . 172 LEU HD2 . 50535 1 282 . 1 . 1 172 172 LEU HD23 H 1 0.900 . . 1 . . . . . 172 LEU HD2 . 50535 1 283 . 1 . 1 172 172 LEU CD1 C 13 25.837 . . 1 . . . . . 172 LEU CD1 . 50535 1 284 . 1 . 1 172 172 LEU CD2 C 13 27.156 . . 1 . . . . . 172 LEU CD2 . 50535 1 285 . 1 . 1 173 173 VAL HG11 H 1 1.095 . . 1 . . . . . 173 VAL HG1 . 50535 1 286 . 1 . 1 173 173 VAL HG12 H 1 1.095 . . 1 . . . . . 173 VAL HG1 . 50535 1 287 . 1 . 1 173 173 VAL HG13 H 1 1.095 . . 1 . . . . . 173 VAL HG1 . 50535 1 288 . 1 . 1 173 173 VAL HG21 H 1 1.094 . . 1 . . . . . 173 VAL HG2 . 50535 1 289 . 1 . 1 173 173 VAL HG22 H 1 1.094 . . 1 . . . . . 173 VAL HG2 . 50535 1 290 . 1 . 1 173 173 VAL HG23 H 1 1.094 . . 1 . . . . . 173 VAL HG2 . 50535 1 291 . 1 . 1 173 173 VAL CG1 C 13 21.395 . . 1 . . . . . 173 VAL CG1 . 50535 1 292 . 1 . 1 173 173 VAL CG2 C 13 21.270 . . 1 . . . . . 173 VAL CG2 . 50535 1 293 . 1 . 1 176 176 LEU HD11 H 1 0.919 . . 1 . . . . . 176 LEU HD1 . 50535 1 294 . 1 . 1 176 176 LEU HD12 H 1 0.919 . . 1 . . . . . 176 LEU HD1 . 50535 1 295 . 1 . 1 176 176 LEU HD13 H 1 0.919 . . 1 . . . . . 176 LEU HD1 . 50535 1 296 . 1 . 1 176 176 LEU HD21 H 1 0.868 . . 1 . . . . . 176 LEU HD2 . 50535 1 297 . 1 . 1 176 176 LEU HD22 H 1 0.868 . . 1 . . . . . 176 LEU HD2 . 50535 1 298 . 1 . 1 176 176 LEU HD23 H 1 0.868 . . 1 . . . . . 176 LEU HD2 . 50535 1 299 . 1 . 1 176 176 LEU CD1 C 13 25.839 . . 1 . . . . . 176 LEU CD1 . 50535 1 300 . 1 . 1 176 176 LEU CD2 C 13 24.963 . . 1 . . . . . 176 LEU CD2 . 50535 1 301 . 1 . 1 181 181 VAL HG11 H 1 0.998 . . 1 . . . . . 181 VAL HG1 . 50535 1 302 . 1 . 1 181 181 VAL HG12 H 1 0.998 . . 1 . . . . . 181 VAL HG1 . 50535 1 303 . 1 . 1 181 181 VAL HG13 H 1 0.998 . . 1 . . . . . 181 VAL HG1 . 50535 1 304 . 1 . 1 181 181 VAL HG21 H 1 1.076 . . 1 . . . . . 181 VAL HG2 . 50535 1 305 . 1 . 1 181 181 VAL HG22 H 1 1.076 . . 1 . . . . . 181 VAL HG2 . 50535 1 306 . 1 . 1 181 181 VAL HG23 H 1 1.076 . . 1 . . . . . 181 VAL HG2 . 50535 1 307 . 1 . 1 181 181 VAL CG1 C 13 22.184 . . 1 . . . . . 181 VAL CG1 . 50535 1 308 . 1 . 1 181 181 VAL CG2 C 13 19.716 . . 1 . . . . . 181 VAL CG2 . 50535 1 309 . 1 . 1 183 183 ALA HB1 H 1 1.321 . . 1 . . . . . 183 ALA HB . 50535 1 310 . 1 . 1 183 183 ALA HB2 H 1 1.321 . . 1 . . . . . 183 ALA HB . 50535 1 311 . 1 . 1 183 183 ALA HB3 H 1 1.321 . . 1 . . . . . 183 ALA HB . 50535 1 312 . 1 . 1 183 183 ALA CB C 13 22.271 . . 1 . . . . . 183 ALA CB . 50535 1 313 . 1 . 1 184 184 LEU HD11 H 1 0.673 . . 1 . . . . . 184 LEU HD1 . 50535 1 314 . 1 . 1 184 184 LEU HD12 H 1 0.673 . . 1 . . . . . 184 LEU HD1 . 50535 1 315 . 1 . 1 184 184 LEU HD13 H 1 0.673 . . 1 . . . . . 184 LEU HD1 . 50535 1 316 . 1 . 1 184 184 LEU HD21 H 1 0.572 . . 1 . . . . . 184 LEU HD2 . 50535 1 317 . 1 . 1 184 184 LEU HD22 H 1 0.572 . . 1 . . . . . 184 LEU HD2 . 50535 1 318 . 1 . 1 184 184 LEU HD23 H 1 0.572 . . 1 . . . . . 184 LEU HD2 . 50535 1 319 . 1 . 1 184 184 LEU CD1 C 13 25.067 . . 1 . . . . . 184 LEU CD1 . 50535 1 320 . 1 . 1 184 184 LEU CD2 C 13 25.784 . . 1 . . . . . 184 LEU CD2 . 50535 1 321 . 1 . 1 185 185 VAL HG11 H 1 0.984 . . 1 . . . . . 185 VAL HG1 . 50535 1 322 . 1 . 1 185 185 VAL HG12 H 1 0.984 . . 1 . . . . . 185 VAL HG1 . 50535 1 323 . 1 . 1 185 185 VAL HG13 H 1 0.984 . . 1 . . . . . 185 VAL HG1 . 50535 1 324 . 1 . 1 185 185 VAL HG21 H 1 1.163 . . 1 . . . . . 185 VAL HG2 . 50535 1 325 . 1 . 1 185 185 VAL HG22 H 1 1.163 . . 1 . . . . . 185 VAL HG2 . 50535 1 326 . 1 . 1 185 185 VAL HG23 H 1 1.163 . . 1 . . . . . 185 VAL HG2 . 50535 1 327 . 1 . 1 185 185 VAL CG1 C 13 22.023 . . 1 . . . . . 185 VAL CG1 . 50535 1 328 . 1 . 1 185 185 VAL CG2 C 13 19.864 . . 1 . . . . . 185 VAL CG2 . 50535 1 329 . 1 . 1 188 188 ILE HG21 H 1 1.443 . . 1 . . . . . 188 ILE HG2 . 50535 1 330 . 1 . 1 188 188 ILE HG22 H 1 1.443 . . 1 . . . . . 188 ILE HG2 . 50535 1 331 . 1 . 1 188 188 ILE HG23 H 1 1.443 . . 1 . . . . . 188 ILE HG2 . 50535 1 332 . 1 . 1 188 188 ILE HD11 H 1 0.742 . . 1 . . . . . 188 ILE HD1 . 50535 1 333 . 1 . 1 188 188 ILE HD12 H 1 0.742 . . 1 . . . . . 188 ILE HD1 . 50535 1 334 . 1 . 1 188 188 ILE HD13 H 1 0.742 . . 1 . . . . . 188 ILE HD1 . 50535 1 335 . 1 . 1 188 188 ILE CG2 C 13 17.104 . . 1 . . . . . 188 ILE CG2 . 50535 1 336 . 1 . 1 188 188 ILE CD1 C 13 14.511 . . 1 . . . . . 188 ILE CD1 . 50535 1 337 . 1 . 1 200 200 VAL HG21 H 1 0.939 . . 1 . . . . . 200 VAL HG2 . 50535 1 338 . 1 . 1 200 200 VAL HG22 H 1 0.939 . . 1 . . . . . 200 VAL HG2 . 50535 1 339 . 1 . 1 200 200 VAL HG23 H 1 0.939 . . 1 . . . . . 200 VAL HG2 . 50535 1 340 . 1 . 1 200 200 VAL CG2 C 13 21.573 . . 1 . . . . . 200 VAL CG2 . 50535 1 341 . 1 . 1 210 210 VAL HG11 H 1 1.072 . . 1 . . . . . 210 VAL HG1 . 50535 1 342 . 1 . 1 210 210 VAL HG12 H 1 1.072 . . 1 . . . . . 210 VAL HG1 . 50535 1 343 . 1 . 1 210 210 VAL HG13 H 1 1.072 . . 1 . . . . . 210 VAL HG1 . 50535 1 344 . 1 . 1 210 210 VAL CG1 C 13 20.044 . . 1 . . . . . 210 VAL CG1 . 50535 1 345 . 1 . 1 216 216 VAL HG11 H 1 0.917 . . 1 . . . . . 216 VAL HG1 . 50535 1 346 . 1 . 1 216 216 VAL HG12 H 1 0.917 . . 1 . . . . . 216 VAL HG1 . 50535 1 347 . 1 . 1 216 216 VAL HG13 H 1 0.917 . . 1 . . . . . 216 VAL HG1 . 50535 1 348 . 1 . 1 216 216 VAL HG21 H 1 0.820 . . 1 . . . . . 216 VAL HG2 . 50535 1 349 . 1 . 1 216 216 VAL HG22 H 1 0.820 . . 1 . . . . . 216 VAL HG2 . 50535 1 350 . 1 . 1 216 216 VAL HG23 H 1 0.820 . . 1 . . . . . 216 VAL HG2 . 50535 1 351 . 1 . 1 216 216 VAL CG1 C 13 21.462 . . 1 . . . . . 216 VAL CG1 . 50535 1 352 . 1 . 1 216 216 VAL CG2 C 13 19.425 . . 1 . . . . . 216 VAL CG2 . 50535 1 353 . 1 . 1 218 218 VAL HG21 H 1 0.913 . . 1 . . . . . 218 VAL HG2 . 50535 1 354 . 1 . 1 218 218 VAL HG22 H 1 0.913 . . 1 . . . . . 218 VAL HG2 . 50535 1 355 . 1 . 1 218 218 VAL HG23 H 1 0.913 . . 1 . . . . . 218 VAL HG2 . 50535 1 356 . 1 . 1 218 218 VAL CG2 C 13 20.052 . . 1 . . . . . 218 VAL CG2 . 50535 1 357 . 1 . 1 220 220 MET HE1 H 1 1.984 . . 1 . . . . . 220 MET HE . 50535 1 358 . 1 . 1 220 220 MET HE2 H 1 1.984 . . 1 . . . . . 220 MET HE . 50535 1 359 . 1 . 1 220 220 MET HE3 H 1 1.984 . . 1 . . . . . 220 MET HE . 50535 1 360 . 1 . 1 220 220 MET CE C 13 17.548 . . 1 . . . . . 220 MET CE . 50535 1 361 . 1 . 1 224 224 LEU HD11 H 1 0.894 . . 1 . . . . . 224 LEU HD1 . 50535 1 362 . 1 . 1 224 224 LEU HD12 H 1 0.894 . . 1 . . . . . 224 LEU HD1 . 50535 1 363 . 1 . 1 224 224 LEU HD13 H 1 0.894 . . 1 . . . . . 224 LEU HD1 . 50535 1 364 . 1 . 1 224 224 LEU HD21 H 1 0.909 . . 1 . . . . . 224 LEU HD2 . 50535 1 365 . 1 . 1 224 224 LEU HD22 H 1 0.909 . . 1 . . . . . 224 LEU HD2 . 50535 1 366 . 1 . 1 224 224 LEU HD23 H 1 0.909 . . 1 . . . . . 224 LEU HD2 . 50535 1 367 . 1 . 1 224 224 LEU CD1 C 13 24.210 . . 1 . . . . . 224 LEU CD1 . 50535 1 368 . 1 . 1 224 224 LEU CD2 C 13 25.457 . . 1 . . . . . 224 LEU CD2 . 50535 1 369 . 1 . 1 226 226 MET HE1 H 1 1.910 . . 1 . . . . . 226 MET HE . 50535 1 370 . 1 . 1 226 226 MET HE2 H 1 1.910 . . 1 . . . . . 226 MET HE . 50535 1 371 . 1 . 1 226 226 MET HE3 H 1 1.910 . . 1 . . . . . 226 MET HE . 50535 1 372 . 1 . 1 226 226 MET CE C 13 16.563 . . 1 . . . . . 226 MET CE . 50535 1 373 . 1 . 1 229 229 ILE HG21 H 1 0.909 . . 1 . . . . . 229 ILE HG2 . 50535 1 374 . 1 . 1 229 229 ILE HG22 H 1 0.909 . . 1 . . . . . 229 ILE HG2 . 50535 1 375 . 1 . 1 229 229 ILE HG23 H 1 0.909 . . 1 . . . . . 229 ILE HG2 . 50535 1 376 . 1 . 1 229 229 ILE HD11 H 1 0.676 . . 1 . . . . . 229 ILE HD1 . 50535 1 377 . 1 . 1 229 229 ILE HD12 H 1 0.676 . . 1 . . . . . 229 ILE HD1 . 50535 1 378 . 1 . 1 229 229 ILE HD13 H 1 0.676 . . 1 . . . . . 229 ILE HD1 . 50535 1 379 . 1 . 1 229 229 ILE CG2 C 13 15.878 . . 1 . . . . . 229 ILE CG2 . 50535 1 380 . 1 . 1 229 229 ILE CD1 C 13 15.380 . . 1 . . . . . 229 ILE CD1 . 50535 1 381 . 1 . 1 235 235 LEU HD21 H 1 0.931 . . 1 . . . . . 235 LEU HD2 . 50535 1 382 . 1 . 1 235 235 LEU HD22 H 1 0.931 . . 1 . . . . . 235 LEU HD2 . 50535 1 383 . 1 . 1 235 235 LEU HD23 H 1 0.931 . . 1 . . . . . 235 LEU HD2 . 50535 1 384 . 1 . 1 235 235 LEU CD2 C 13 26.330 . . 1 . . . . . 235 LEU CD2 . 50535 1 385 . 1 . 1 239 239 VAL HG11 H 1 -0.405 . . 1 . . . . . 239 VAL HG1 . 50535 1 386 . 1 . 1 239 239 VAL HG12 H 1 -0.405 . . 1 . . . . . 239 VAL HG1 . 50535 1 387 . 1 . 1 239 239 VAL HG13 H 1 -0.405 . . 1 . . . . . 239 VAL HG1 . 50535 1 388 . 1 . 1 239 239 VAL HG21 H 1 0.531 . . 1 . . . . . 239 VAL HG2 . 50535 1 389 . 1 . 1 239 239 VAL HG22 H 1 0.531 . . 1 . . . . . 239 VAL HG2 . 50535 1 390 . 1 . 1 239 239 VAL HG23 H 1 0.531 . . 1 . . . . . 239 VAL HG2 . 50535 1 391 . 1 . 1 239 239 VAL CG1 C 13 19.707 . . 1 . . . . . 239 VAL CG1 . 50535 1 392 . 1 . 1 239 239 VAL CG2 C 13 20.024 . . 1 . . . . . 239 VAL CG2 . 50535 1 393 . 1 . 1 240 240 LEU HD11 H 1 0.753 . . 1 . . . . . 240 LEU HD1 . 50535 1 394 . 1 . 1 240 240 LEU HD12 H 1 0.753 . . 1 . . . . . 240 LEU HD1 . 50535 1 395 . 1 . 1 240 240 LEU HD13 H 1 0.753 . . 1 . . . . . 240 LEU HD1 . 50535 1 396 . 1 . 1 240 240 LEU HD21 H 1 0.358 . . 1 . . . . . 240 LEU HD2 . 50535 1 397 . 1 . 1 240 240 LEU HD22 H 1 0.358 . . 1 . . . . . 240 LEU HD2 . 50535 1 398 . 1 . 1 240 240 LEU HD23 H 1 0.358 . . 1 . . . . . 240 LEU HD2 . 50535 1 399 . 1 . 1 240 240 LEU CD1 C 13 22.980 . . 1 . . . . . 240 LEU CD1 . 50535 1 400 . 1 . 1 240 240 LEU CD2 C 13 27.768 . . 1 . . . . . 240 LEU CD2 . 50535 1 401 . 1 . 1 241 241 LEU HD11 H 1 0.711 . . 1 . . . . . 241 LEU HD1 . 50535 1 402 . 1 . 1 241 241 LEU HD12 H 1 0.711 . . 1 . . . . . 241 LEU HD1 . 50535 1 403 . 1 . 1 241 241 LEU HD13 H 1 0.711 . . 1 . . . . . 241 LEU HD1 . 50535 1 404 . 1 . 1 241 241 LEU HD21 H 1 0.806 . . 1 . . . . . 241 LEU HD2 . 50535 1 405 . 1 . 1 241 241 LEU HD22 H 1 0.806 . . 1 . . . . . 241 LEU HD2 . 50535 1 406 . 1 . 1 241 241 LEU HD23 H 1 0.806 . . 1 . . . . . 241 LEU HD2 . 50535 1 407 . 1 . 1 241 241 LEU CD1 C 13 25.704 . . 1 . . . . . 241 LEU CD1 . 50535 1 408 . 1 . 1 241 241 LEU CD2 C 13 27.418 . . 1 . . . . . 241 LEU CD2 . 50535 1 409 . 1 . 1 248 248 ALA HB1 H 1 1.298 . . 1 . . . . . 248 ALA HB . 50535 1 410 . 1 . 1 248 248 ALA HB2 H 1 1.298 . . 1 . . . . . 248 ALA HB . 50535 1 411 . 1 . 1 248 248 ALA HB3 H 1 1.298 . . 1 . . . . . 248 ALA HB . 50535 1 412 . 1 . 1 248 248 ALA CB C 13 22.305 . . 1 . . . . . 248 ALA CB . 50535 1 413 . 1 . 1 251 251 ILE HG21 H 1 0.245 . . 1 . . . . . 251 ILE HG2 . 50535 1 414 . 1 . 1 251 251 ILE HG22 H 1 0.245 . . 1 . . . . . 251 ILE HG2 . 50535 1 415 . 1 . 1 251 251 ILE HG23 H 1 0.245 . . 1 . . . . . 251 ILE HG2 . 50535 1 416 . 1 . 1 251 251 ILE HD11 H 1 0.862 . . 1 . . . . . 251 ILE HD1 . 50535 1 417 . 1 . 1 251 251 ILE HD12 H 1 0.862 . . 1 . . . . . 251 ILE HD1 . 50535 1 418 . 1 . 1 251 251 ILE HD13 H 1 0.862 . . 1 . . . . . 251 ILE HD1 . 50535 1 419 . 1 . 1 251 251 ILE CG2 C 13 18.744 . . 1 . . . . . 251 ILE CG2 . 50535 1 420 . 1 . 1 251 251 ILE CD1 C 13 15.542 . . 1 . . . . . 251 ILE CD1 . 50535 1 421 . 1 . 1 254 254 LEU HD11 H 1 0.752 . . 1 . . . . . 254 LEU HD1 . 50535 1 422 . 1 . 1 254 254 LEU HD12 H 1 0.752 . . 1 . . . . . 254 LEU HD1 . 50535 1 423 . 1 . 1 254 254 LEU HD13 H 1 0.752 . . 1 . . . . . 254 LEU HD1 . 50535 1 424 . 1 . 1 254 254 LEU HD21 H 1 0.162 . . 1 . . . . . 254 LEU HD2 . 50535 1 425 . 1 . 1 254 254 LEU HD22 H 1 0.162 . . 1 . . . . . 254 LEU HD2 . 50535 1 426 . 1 . 1 254 254 LEU HD23 H 1 0.162 . . 1 . . . . . 254 LEU HD2 . 50535 1 427 . 1 . 1 254 254 LEU CD1 C 13 24.209 . . 1 . . . . . 254 LEU CD1 . 50535 1 428 . 1 . 1 254 254 LEU CD2 C 13 26.467 . . 1 . . . . . 254 LEU CD2 . 50535 1 429 . 1 . 1 260 260 LEU HD11 H 1 0.973 . . 1 . . . . . 260 LEU HD1 . 50535 1 430 . 1 . 1 260 260 LEU HD12 H 1 0.973 . . 1 . . . . . 260 LEU HD1 . 50535 1 431 . 1 . 1 260 260 LEU HD13 H 1 0.973 . . 1 . . . . . 260 LEU HD1 . 50535 1 432 . 1 . 1 260 260 LEU HD21 H 1 0.940 . . 1 . . . . . 260 LEU HD2 . 50535 1 433 . 1 . 1 260 260 LEU HD22 H 1 0.940 . . 1 . . . . . 260 LEU HD2 . 50535 1 434 . 1 . 1 260 260 LEU HD23 H 1 0.940 . . 1 . . . . . 260 LEU HD2 . 50535 1 435 . 1 . 1 260 260 LEU CD1 C 13 24.391 . . 1 . . . . . 260 LEU CD1 . 50535 1 436 . 1 . 1 260 260 LEU CD2 C 13 26.470 . . 1 . . . . . 260 LEU CD2 . 50535 1 437 . 1 . 1 263 263 LEU HD21 H 1 0.659 . . 1 . . . . . 263 LEU HD2 . 50535 1 438 . 1 . 1 263 263 LEU HD22 H 1 0.659 . . 1 . . . . . 263 LEU HD2 . 50535 1 439 . 1 . 1 263 263 LEU HD23 H 1 0.659 . . 1 . . . . . 263 LEU HD2 . 50535 1 440 . 1 . 1 263 263 LEU CD2 C 13 21.844 . . 1 . . . . . 263 LEU CD2 . 50535 1 441 . 1 . 1 267 267 LEU HD11 H 1 0.224 . . 1 . . . . . 267 LEU HD1 . 50535 1 442 . 1 . 1 267 267 LEU HD12 H 1 0.224 . . 1 . . . . . 267 LEU HD1 . 50535 1 443 . 1 . 1 267 267 LEU HD13 H 1 0.224 . . 1 . . . . . 267 LEU HD1 . 50535 1 444 . 1 . 1 267 267 LEU HD21 H 1 0.110 . . 1 . . . . . 267 LEU HD2 . 50535 1 445 . 1 . 1 267 267 LEU HD22 H 1 0.110 . . 1 . . . . . 267 LEU HD2 . 50535 1 446 . 1 . 1 267 267 LEU HD23 H 1 0.110 . . 1 . . . . . 267 LEU HD2 . 50535 1 447 . 1 . 1 267 267 LEU CD1 C 13 24.620 . . 1 . . . . . 267 LEU CD1 . 50535 1 448 . 1 . 1 267 267 LEU CD2 C 13 23.639 . . 1 . . . . . 267 LEU CD2 . 50535 1 449 . 1 . 1 271 271 ILE HG21 H 1 1.052 . . 1 . . . . . 271 ILE HG2 . 50535 1 450 . 1 . 1 271 271 ILE HG22 H 1 1.052 . . 1 . . . . . 271 ILE HG2 . 50535 1 451 . 1 . 1 271 271 ILE HG23 H 1 1.052 . . 1 . . . . . 271 ILE HG2 . 50535 1 452 . 1 . 1 271 271 ILE HD11 H 1 0.888 . . 1 . . . . . 271 ILE HD1 . 50535 1 453 . 1 . 1 271 271 ILE HD12 H 1 0.888 . . 1 . . . . . 271 ILE HD1 . 50535 1 454 . 1 . 1 271 271 ILE HD13 H 1 0.888 . . 1 . . . . . 271 ILE HD1 . 50535 1 455 . 1 . 1 271 271 ILE CG2 C 13 18.055 . . 1 . . . . . 271 ILE CG2 . 50535 1 456 . 1 . 1 271 271 ILE CD1 C 13 13.915 . . 1 . . . . . 271 ILE CD1 . 50535 1 457 . 1 . 1 272 272 ILE HG21 H 1 1.018 . . 1 . . . . . 272 ILE HG2 . 50535 1 458 . 1 . 1 272 272 ILE HG22 H 1 1.018 . . 1 . . . . . 272 ILE HG2 . 50535 1 459 . 1 . 1 272 272 ILE HG23 H 1 1.018 . . 1 . . . . . 272 ILE HG2 . 50535 1 460 . 1 . 1 272 272 ILE HD11 H 1 1.107 . . 1 . . . . . 272 ILE HD1 . 50535 1 461 . 1 . 1 272 272 ILE HD12 H 1 1.107 . . 1 . . . . . 272 ILE HD1 . 50535 1 462 . 1 . 1 272 272 ILE HD13 H 1 1.107 . . 1 . . . . . 272 ILE HD1 . 50535 1 463 . 1 . 1 272 272 ILE CG2 C 13 18.045 . . 1 . . . . . 272 ILE CG2 . 50535 1 464 . 1 . 1 272 272 ILE CD1 C 13 12.911 . . 1 . . . . . 272 ILE CD1 . 50535 1 465 . 1 . 1 276 276 LEU HD11 H 1 0.919 . . 1 . . . . . 276 LEU HD1 . 50535 1 466 . 1 . 1 276 276 LEU HD12 H 1 0.919 . . 1 . . . . . 276 LEU HD1 . 50535 1 467 . 1 . 1 276 276 LEU HD13 H 1 0.919 . . 1 . . . . . 276 LEU HD1 . 50535 1 468 . 1 . 1 276 276 LEU HD21 H 1 0.843 . . 1 . . . . . 276 LEU HD2 . 50535 1 469 . 1 . 1 276 276 LEU HD22 H 1 0.843 . . 1 . . . . . 276 LEU HD2 . 50535 1 470 . 1 . 1 276 276 LEU HD23 H 1 0.843 . . 1 . . . . . 276 LEU HD2 . 50535 1 471 . 1 . 1 276 276 LEU CD1 C 13 26.411 . . 1 . . . . . 276 LEU CD1 . 50535 1 472 . 1 . 1 276 276 LEU CD2 C 13 22.415 . . 1 . . . . . 276 LEU CD2 . 50535 1 473 . 1 . 1 284 284 ALA HB1 H 1 1.283 . . 1 . . . . . 284 ALA HB . 50535 1 474 . 1 . 1 284 284 ALA HB2 H 1 1.283 . . 1 . . . . . 284 ALA HB . 50535 1 475 . 1 . 1 284 284 ALA HB3 H 1 1.283 . . 1 . . . . . 284 ALA HB . 50535 1 476 . 1 . 1 284 284 ALA CB C 13 22.219 . . 1 . . . . . 284 ALA CB . 50535 1 477 . 1 . 1 286 286 LEU HD11 H 1 0.367 . . 1 . . . . . 286 LEU HD1 . 50535 1 478 . 1 . 1 286 286 LEU HD12 H 1 0.367 . . 1 . . . . . 286 LEU HD1 . 50535 1 479 . 1 . 1 286 286 LEU HD13 H 1 0.367 . . 1 . . . . . 286 LEU HD1 . 50535 1 480 . 1 . 1 286 286 LEU HD21 H 1 0.331 . . 1 . . . . . 286 LEU HD2 . 50535 1 481 . 1 . 1 286 286 LEU HD22 H 1 0.331 . . 1 . . . . . 286 LEU HD2 . 50535 1 482 . 1 . 1 286 286 LEU HD23 H 1 0.331 . . 1 . . . . . 286 LEU HD2 . 50535 1 483 . 1 . 1 286 286 LEU CD1 C 13 26.137 . . 1 . . . . . 286 LEU CD1 . 50535 1 484 . 1 . 1 286 286 LEU CD2 C 13 24.655 . . 1 . . . . . 286 LEU CD2 . 50535 1 485 . 1 . 1 288 288 LEU HD11 H 1 -0.357 . . 1 . . . . . 288 LEU HD1 . 50535 1 486 . 1 . 1 288 288 LEU HD12 H 1 -0.357 . . 1 . . . . . 288 LEU HD1 . 50535 1 487 . 1 . 1 288 288 LEU HD13 H 1 -0.357 . . 1 . . . . . 288 LEU HD1 . 50535 1 488 . 1 . 1 288 288 LEU HD21 H 1 0.151 . . 1 . . . . . 288 LEU HD2 . 50535 1 489 . 1 . 1 288 288 LEU HD22 H 1 0.151 . . 1 . . . . . 288 LEU HD2 . 50535 1 490 . 1 . 1 288 288 LEU HD23 H 1 0.151 . . 1 . . . . . 288 LEU HD2 . 50535 1 491 . 1 . 1 288 288 LEU CD1 C 13 25.365 . . 1 . . . . . 288 LEU CD1 . 50535 1 492 . 1 . 1 288 288 LEU CD2 C 13 23.830 . . 1 . . . . . 288 LEU CD2 . 50535 1 493 . 1 . 1 293 293 ILE HG21 H 1 0.350 . . 1 . . . . . 293 ILE HG2 . 50535 1 494 . 1 . 1 293 293 ILE HG22 H 1 0.350 . . 1 . . . . . 293 ILE HG2 . 50535 1 495 . 1 . 1 293 293 ILE HG23 H 1 0.350 . . 1 . . . . . 293 ILE HG2 . 50535 1 496 . 1 . 1 293 293 ILE HD11 H 1 0.439 . . 1 . . . . . 293 ILE HD1 . 50535 1 497 . 1 . 1 293 293 ILE HD12 H 1 0.439 . . 1 . . . . . 293 ILE HD1 . 50535 1 498 . 1 . 1 293 293 ILE HD13 H 1 0.439 . . 1 . . . . . 293 ILE HD1 . 50535 1 499 . 1 . 1 293 293 ILE CG2 C 13 16.891 . . 1 . . . . . 293 ILE CG2 . 50535 1 500 . 1 . 1 293 293 ILE CD1 C 13 14.697 . . 1 . . . . . 293 ILE CD1 . 50535 1 501 . 1 . 1 299 299 LEU HD11 H 1 1.043 . . 1 . . . . . 299 LEU HD1 . 50535 1 502 . 1 . 1 299 299 LEU HD12 H 1 1.043 . . 1 . . . . . 299 LEU HD1 . 50535 1 503 . 1 . 1 299 299 LEU HD13 H 1 1.043 . . 1 . . . . . 299 LEU HD1 . 50535 1 504 . 1 . 1 299 299 LEU HD21 H 1 0.727 . . 1 . . . . . 299 LEU HD2 . 50535 1 505 . 1 . 1 299 299 LEU HD22 H 1 0.727 . . 1 . . . . . 299 LEU HD2 . 50535 1 506 . 1 . 1 299 299 LEU HD23 H 1 0.727 . . 1 . . . . . 299 LEU HD2 . 50535 1 507 . 1 . 1 299 299 LEU CD1 C 13 26.405 . . 1 . . . . . 299 LEU CD1 . 50535 1 508 . 1 . 1 299 299 LEU CD2 C 13 22.221 . . 1 . . . . . 299 LEU CD2 . 50535 1 509 . 1 . 1 302 302 VAL HG11 H 1 0.682 . . 1 . . . . . 302 VAL HG1 . 50535 1 510 . 1 . 1 302 302 VAL HG12 H 1 0.682 . . 1 . . . . . 302 VAL HG1 . 50535 1 511 . 1 . 1 302 302 VAL HG13 H 1 0.682 . . 1 . . . . . 302 VAL HG1 . 50535 1 512 . 1 . 1 302 302 VAL HG21 H 1 0.959 . . 1 . . . . . 302 VAL HG2 . 50535 1 513 . 1 . 1 302 302 VAL HG22 H 1 0.959 . . 1 . . . . . 302 VAL HG2 . 50535 1 514 . 1 . 1 302 302 VAL HG23 H 1 0.959 . . 1 . . . . . 302 VAL HG2 . 50535 1 515 . 1 . 1 302 302 VAL CG1 C 13 21.483 . . 1 . . . . . 302 VAL CG1 . 50535 1 516 . 1 . 1 302 302 VAL CG2 C 13 22.232 . . 1 . . . . . 302 VAL CG2 . 50535 1 517 . 1 . 1 303 303 LEU HD11 H 1 0.032 . . 1 . . . . . 303 LEU HD1 . 50535 1 518 . 1 . 1 303 303 LEU HD12 H 1 0.032 . . 1 . . . . . 303 LEU HD1 . 50535 1 519 . 1 . 1 303 303 LEU HD13 H 1 0.032 . . 1 . . . . . 303 LEU HD1 . 50535 1 520 . 1 . 1 303 303 LEU HD21 H 1 0.569 . . 1 . . . . . 303 LEU HD2 . 50535 1 521 . 1 . 1 303 303 LEU HD22 H 1 0.569 . . 1 . . . . . 303 LEU HD2 . 50535 1 522 . 1 . 1 303 303 LEU HD23 H 1 0.569 . . 1 . . . . . 303 LEU HD2 . 50535 1 523 . 1 . 1 303 303 LEU CD1 C 13 25.352 . . 1 . . . . . 303 LEU CD1 . 50535 1 524 . 1 . 1 303 303 LEU CD2 C 13 21.701 . . 1 . . . . . 303 LEU CD2 . 50535 1 525 . 1 . 1 306 306 LEU HD11 H 1 0.755 . . 1 . . . . . 306 LEU HD1 . 50535 1 526 . 1 . 1 306 306 LEU HD12 H 1 0.755 . . 1 . . . . . 306 LEU HD1 . 50535 1 527 . 1 . 1 306 306 LEU HD13 H 1 0.755 . . 1 . . . . . 306 LEU HD1 . 50535 1 528 . 1 . 1 306 306 LEU HD21 H 1 0.770 . . 1 . . . . . 306 LEU HD2 . 50535 1 529 . 1 . 1 306 306 LEU HD22 H 1 0.770 . . 1 . . . . . 306 LEU HD2 . 50535 1 530 . 1 . 1 306 306 LEU HD23 H 1 0.770 . . 1 . . . . . 306 LEU HD2 . 50535 1 531 . 1 . 1 306 306 LEU CD1 C 13 25.616 . . 1 . . . . . 306 LEU CD1 . 50535 1 532 . 1 . 1 306 306 LEU CD2 C 13 24.202 . . 1 . . . . . 306 LEU CD2 . 50535 1 533 . 1 . 1 308 308 ILE HG21 H 1 0.801 . . 1 . . . . . 308 ILE HG2 . 50535 1 534 . 1 . 1 308 308 ILE HG22 H 1 0.801 . . 1 . . . . . 308 ILE HG2 . 50535 1 535 . 1 . 1 308 308 ILE HG23 H 1 0.801 . . 1 . . . . . 308 ILE HG2 . 50535 1 536 . 1 . 1 308 308 ILE HD11 H 1 0.746 . . 1 . . . . . 308 ILE HD1 . 50535 1 537 . 1 . 1 308 308 ILE HD12 H 1 0.746 . . 1 . . . . . 308 ILE HD1 . 50535 1 538 . 1 . 1 308 308 ILE HD13 H 1 0.746 . . 1 . . . . . 308 ILE HD1 . 50535 1 539 . 1 . 1 308 308 ILE CG2 C 13 17.983 . . 1 . . . . . 308 ILE CG2 . 50535 1 540 . 1 . 1 308 308 ILE CD1 C 13 13.147 . . 1 . . . . . 308 ILE CD1 . 50535 1 541 . 1 . 1 311 311 VAL HG11 H 1 0.052 . . 1 . . . . . 311 VAL HG1 . 50535 1 542 . 1 . 1 311 311 VAL HG12 H 1 0.052 . . 1 . . . . . 311 VAL HG1 . 50535 1 543 . 1 . 1 311 311 VAL HG13 H 1 0.052 . . 1 . . . . . 311 VAL HG1 . 50535 1 544 . 1 . 1 311 311 VAL HG21 H 1 0.743 . . 1 . . . . . 311 VAL HG2 . 50535 1 545 . 1 . 1 311 311 VAL HG22 H 1 0.743 . . 1 . . . . . 311 VAL HG2 . 50535 1 546 . 1 . 1 311 311 VAL HG23 H 1 0.743 . . 1 . . . . . 311 VAL HG2 . 50535 1 547 . 1 . 1 311 311 VAL CG1 C 13 18.694 . . 1 . . . . . 311 VAL CG1 . 50535 1 548 . 1 . 1 311 311 VAL CG2 C 13 22.681 . . 1 . . . . . 311 VAL CG2 . 50535 1 549 . 1 . 1 316 316 ALA HB1 H 1 1.755 . . 1 . . . . . 316 ALA HB . 50535 1 550 . 1 . 1 316 316 ALA HB2 H 1 1.755 . . 1 . . . . . 316 ALA HB . 50535 1 551 . 1 . 1 316 316 ALA HB3 H 1 1.755 . . 1 . . . . . 316 ALA HB . 50535 1 552 . 1 . 1 316 316 ALA CB C 13 21.034 . . 1 . . . . . 316 ALA CB . 50535 1 553 . 1 . 1 318 318 LEU HD11 H 1 0.840 . . 1 . . . . . 318 LEU HD1 . 50535 1 554 . 1 . 1 318 318 LEU HD12 H 1 0.840 . . 1 . . . . . 318 LEU HD1 . 50535 1 555 . 1 . 1 318 318 LEU HD13 H 1 0.840 . . 1 . . . . . 318 LEU HD1 . 50535 1 556 . 1 . 1 318 318 LEU HD21 H 1 0.633 . . 1 . . . . . 318 LEU HD2 . 50535 1 557 . 1 . 1 318 318 LEU HD22 H 1 0.633 . . 1 . . . . . 318 LEU HD2 . 50535 1 558 . 1 . 1 318 318 LEU HD23 H 1 0.633 . . 1 . . . . . 318 LEU HD2 . 50535 1 559 . 1 . 1 318 318 LEU CD1 C 13 26.316 . . 1 . . . . . 318 LEU CD1 . 50535 1 560 . 1 . 1 318 318 LEU CD2 C 13 26.657 . . 1 . . . . . 318 LEU CD2 . 50535 1 561 . 1 . 1 321 321 VAL HG11 H 1 0.247 . . 1 . . . . . 321 VAL HG1 . 50535 1 562 . 1 . 1 321 321 VAL HG12 H 1 0.247 . . 1 . . . . . 321 VAL HG1 . 50535 1 563 . 1 . 1 321 321 VAL HG13 H 1 0.247 . . 1 . . . . . 321 VAL HG1 . 50535 1 564 . 1 . 1 321 321 VAL HG21 H 1 -0.152 . . 1 . . . . . 321 VAL HG2 . 50535 1 565 . 1 . 1 321 321 VAL HG22 H 1 -0.152 . . 1 . . . . . 321 VAL HG2 . 50535 1 566 . 1 . 1 321 321 VAL HG23 H 1 -0.152 . . 1 . . . . . 321 VAL HG2 . 50535 1 567 . 1 . 1 321 321 VAL CG1 C 13 21.760 . . 1 . . . . . 321 VAL CG1 . 50535 1 568 . 1 . 1 321 321 VAL CG2 C 13 21.340 . . 1 . . . . . 321 VAL CG2 . 50535 1 569 . 1 . 1 325 325 ALA HB1 H 1 1.271 . . 1 . . . . . 325 ALA HB . 50535 1 570 . 1 . 1 325 325 ALA HB2 H 1 1.271 . . 1 . . . . . 325 ALA HB . 50535 1 571 . 1 . 1 325 325 ALA HB3 H 1 1.271 . . 1 . . . . . 325 ALA HB . 50535 1 572 . 1 . 1 325 325 ALA CB C 13 20.483 . . 1 . . . . . 325 ALA CB . 50535 1 573 . 1 . 1 327 327 LEU HD11 H 1 0.859 . . 1 . . . . . 327 LEU HD1 . 50535 1 574 . 1 . 1 327 327 LEU HD12 H 1 0.859 . . 1 . . . . . 327 LEU HD1 . 50535 1 575 . 1 . 1 327 327 LEU HD13 H 1 0.859 . . 1 . . . . . 327 LEU HD1 . 50535 1 576 . 1 . 1 327 327 LEU HD21 H 1 0.548 . . 1 . . . . . 327 LEU HD2 . 50535 1 577 . 1 . 1 327 327 LEU HD22 H 1 0.548 . . 1 . . . . . 327 LEU HD2 . 50535 1 578 . 1 . 1 327 327 LEU HD23 H 1 0.548 . . 1 . . . . . 327 LEU HD2 . 50535 1 579 . 1 . 1 327 327 LEU CD1 C 13 25.079 . . 1 . . . . . 327 LEU CD1 . 50535 1 580 . 1 . 1 327 327 LEU CD2 C 13 25.763 . . 1 . . . . . 327 LEU CD2 . 50535 1 581 . 1 . 1 329 329 LEU HD11 H 1 -0.062 . . 1 . . . . . 329 LEU HD1 . 50535 1 582 . 1 . 1 329 329 LEU HD12 H 1 -0.062 . . 1 . . . . . 329 LEU HD1 . 50535 1 583 . 1 . 1 329 329 LEU HD13 H 1 -0.062 . . 1 . . . . . 329 LEU HD1 . 50535 1 584 . 1 . 1 329 329 LEU HD21 H 1 0.354 . . 1 . . . . . 329 LEU HD2 . 50535 1 585 . 1 . 1 329 329 LEU HD22 H 1 0.354 . . 1 . . . . . 329 LEU HD2 . 50535 1 586 . 1 . 1 329 329 LEU HD23 H 1 0.354 . . 1 . . . . . 329 LEU HD2 . 50535 1 587 . 1 . 1 329 329 LEU CD1 C 13 21.360 . . 1 . . . . . 329 LEU CD1 . 50535 1 588 . 1 . 1 329 329 LEU CD2 C 13 27.569 . . 1 . . . . . 329 LEU CD2 . 50535 1 589 . 1 . 1 332 332 ALA HB1 H 1 1.587 . . 1 . . . . . 332 ALA HB . 50535 1 590 . 1 . 1 332 332 ALA HB2 H 1 1.587 . . 1 . . . . . 332 ALA HB . 50535 1 591 . 1 . 1 332 332 ALA HB3 H 1 1.587 . . 1 . . . . . 332 ALA HB . 50535 1 592 . 1 . 1 332 332 ALA CB C 13 22.667 . . 1 . . . . . 332 ALA CB . 50535 1 593 . 1 . 1 333 333 VAL HG11 H 1 0.765 . . 1 . . . . . 333 VAL HG1 . 50535 1 594 . 1 . 1 333 333 VAL HG12 H 1 0.765 . . 1 . . . . . 333 VAL HG1 . 50535 1 595 . 1 . 1 333 333 VAL HG13 H 1 0.765 . . 1 . . . . . 333 VAL HG1 . 50535 1 596 . 1 . 1 333 333 VAL HG21 H 1 0.793 . . 1 . . . . . 333 VAL HG2 . 50535 1 597 . 1 . 1 333 333 VAL HG22 H 1 0.793 . . 1 . . . . . 333 VAL HG2 . 50535 1 598 . 1 . 1 333 333 VAL HG23 H 1 0.793 . . 1 . . . . . 333 VAL HG2 . 50535 1 599 . 1 . 1 333 333 VAL CG1 C 13 22.513 . . 1 . . . . . 333 VAL CG1 . 50535 1 600 . 1 . 1 333 333 VAL CG2 C 13 22.277 . . 1 . . . . . 333 VAL CG2 . 50535 1 601 . 1 . 1 336 336 ALA HB1 H 1 1.176 . . 1 . . . . . 336 ALA HB . 50535 1 602 . 1 . 1 336 336 ALA HB2 H 1 1.176 . . 1 . . . . . 336 ALA HB . 50535 1 603 . 1 . 1 336 336 ALA HB3 H 1 1.176 . . 1 . . . . . 336 ALA HB . 50535 1 604 . 1 . 1 336 336 ALA CB C 13 22.026 . . 1 . . . . . 336 ALA CB . 50535 1 605 . 1 . 1 337 337 VAL HG11 H 1 0.833 . . 1 . . . . . 337 VAL HG1 . 50535 1 606 . 1 . 1 337 337 VAL HG12 H 1 0.833 . . 1 . . . . . 337 VAL HG1 . 50535 1 607 . 1 . 1 337 337 VAL HG13 H 1 0.833 . . 1 . . . . . 337 VAL HG1 . 50535 1 608 . 1 . 1 337 337 VAL HG21 H 1 1.028 . . 1 . . . . . 337 VAL HG2 . 50535 1 609 . 1 . 1 337 337 VAL HG22 H 1 1.028 . . 1 . . . . . 337 VAL HG2 . 50535 1 610 . 1 . 1 337 337 VAL HG23 H 1 1.028 . . 1 . . . . . 337 VAL HG2 . 50535 1 611 . 1 . 1 337 337 VAL CG1 C 13 21.660 . . 1 . . . . . 337 VAL CG1 . 50535 1 612 . 1 . 1 337 337 VAL CG2 C 13 21.620 . . 1 . . . . . 337 VAL CG2 . 50535 1 613 . 1 . 1 338 338 LEU HD11 H 1 0.253 . . 1 . . . . . 338 LEU HD1 . 50535 1 614 . 1 . 1 338 338 LEU HD12 H 1 0.253 . . 1 . . . . . 338 LEU HD1 . 50535 1 615 . 1 . 1 338 338 LEU HD13 H 1 0.253 . . 1 . . . . . 338 LEU HD1 . 50535 1 616 . 1 . 1 338 338 LEU HD21 H 1 -0.183 . . 1 . . . . . 338 LEU HD2 . 50535 1 617 . 1 . 1 338 338 LEU HD22 H 1 -0.183 . . 1 . . . . . 338 LEU HD2 . 50535 1 618 . 1 . 1 338 338 LEU HD23 H 1 -0.183 . . 1 . . . . . 338 LEU HD2 . 50535 1 619 . 1 . 1 338 338 LEU CD1 C 13 26.472 . . 1 . . . . . 338 LEU CD1 . 50535 1 620 . 1 . 1 338 338 LEU CD2 C 13 23.584 . . 1 . . . . . 338 LEU CD2 . 50535 1 621 . 1 . 1 340 340 ILE HD11 H 1 0.358 . . 1 . . . . . 340 ILE HD1 . 50535 1 622 . 1 . 1 340 340 ILE HD12 H 1 0.358 . . 1 . . . . . 340 ILE HD1 . 50535 1 623 . 1 . 1 340 340 ILE HD13 H 1 0.358 . . 1 . . . . . 340 ILE HD1 . 50535 1 624 . 1 . 1 340 340 ILE CD1 C 13 10.406 . . 1 . . . . . 340 ILE CD1 . 50535 1 625 . 1 . 1 353 353 LEU HD21 H 1 0.818 . . 1 . . . . . 353 LEU HD2 . 50535 1 626 . 1 . 1 353 353 LEU HD22 H 1 0.818 . . 1 . . . . . 353 LEU HD2 . 50535 1 627 . 1 . 1 353 353 LEU HD23 H 1 0.818 . . 1 . . . . . 353 LEU HD2 . 50535 1 628 . 1 . 1 353 353 LEU CD2 C 13 23.808 . . 1 . . . . . 353 LEU CD2 . 50535 1 629 . 1 . 1 355 355 ALA HB1 H 1 1.292 . . 1 . . . . . 355 ALA HB . 50535 1 630 . 1 . 1 355 355 ALA HB2 H 1 1.292 . . 1 . . . . . 355 ALA HB . 50535 1 631 . 1 . 1 355 355 ALA HB3 H 1 1.292 . . 1 . . . . . 355 ALA HB . 50535 1 632 . 1 . 1 355 355 ALA CB C 13 19.199 . . 1 . . . . . 355 ALA CB . 50535 1 633 . 1 . 1 356 356 ILE HG21 H 1 0.906 . . 1 . . . . . 356 ILE HG2 . 50535 1 634 . 1 . 1 356 356 ILE HG22 H 1 0.906 . . 1 . . . . . 356 ILE HG2 . 50535 1 635 . 1 . 1 356 356 ILE HG23 H 1 0.906 . . 1 . . . . . 356 ILE HG2 . 50535 1 636 . 1 . 1 356 356 ILE HD11 H 1 0.782 . . 1 . . . . . 356 ILE HD1 . 50535 1 637 . 1 . 1 356 356 ILE HD12 H 1 0.782 . . 1 . . . . . 356 ILE HD1 . 50535 1 638 . 1 . 1 356 356 ILE HD13 H 1 0.782 . . 1 . . . . . 356 ILE HD1 . 50535 1 639 . 1 . 1 356 356 ILE CG2 C 13 17.180 . . 1 . . . . . 356 ILE CG2 . 50535 1 640 . 1 . 1 356 356 ILE CD1 C 13 12.803 . . 1 . . . . . 356 ILE CD1 . 50535 1 641 . 1 . 1 360 360 ILE HG21 H 1 0.849 . . 1 . . . . . 360 ILE HG2 . 50535 1 642 . 1 . 1 360 360 ILE HG22 H 1 0.849 . . 1 . . . . . 360 ILE HG2 . 50535 1 643 . 1 . 1 360 360 ILE HG23 H 1 0.849 . . 1 . . . . . 360 ILE HG2 . 50535 1 644 . 1 . 1 360 360 ILE HD11 H 1 0.854 . . 1 . . . . . 360 ILE HD1 . 50535 1 645 . 1 . 1 360 360 ILE HD12 H 1 0.854 . . 1 . . . . . 360 ILE HD1 . 50535 1 646 . 1 . 1 360 360 ILE HD13 H 1 0.854 . . 1 . . . . . 360 ILE HD1 . 50535 1 647 . 1 . 1 360 360 ILE CG2 C 13 17.187 . . 1 . . . . . 360 ILE CG2 . 50535 1 648 . 1 . 1 360 360 ILE CD1 C 13 12.440 . . 1 . . . . . 360 ILE CD1 . 50535 1 649 . 1 . 1 364 364 VAL HG11 H 1 -0.110 . . 1 . . . . . 364 VAL HG1 . 50535 1 650 . 1 . 1 364 364 VAL HG12 H 1 -0.110 . . 1 . . . . . 364 VAL HG1 . 50535 1 651 . 1 . 1 364 364 VAL HG13 H 1 -0.110 . . 1 . . . . . 364 VAL HG1 . 50535 1 652 . 1 . 1 364 364 VAL HG21 H 1 -0.684 . . 1 . . . . . 364 VAL HG2 . 50535 1 653 . 1 . 1 364 364 VAL HG22 H 1 -0.684 . . 1 . . . . . 364 VAL HG2 . 50535 1 654 . 1 . 1 364 364 VAL HG23 H 1 -0.684 . . 1 . . . . . 364 VAL HG2 . 50535 1 655 . 1 . 1 364 364 VAL CG1 C 13 21.253 . . 1 . . . . . 364 VAL CG1 . 50535 1 656 . 1 . 1 364 364 VAL CG2 C 13 17.808 . . 1 . . . . . 364 VAL CG2 . 50535 1 657 . 1 . 1 371 371 VAL HG11 H 1 0.878 . . 1 . . . . . 371 VAL HG1 . 50535 1 658 . 1 . 1 371 371 VAL HG12 H 1 0.878 . . 1 . . . . . 371 VAL HG1 . 50535 1 659 . 1 . 1 371 371 VAL HG13 H 1 0.878 . . 1 . . . . . 371 VAL HG1 . 50535 1 660 . 1 . 1 371 371 VAL HG21 H 1 1.112 . . 1 . . . . . 371 VAL HG2 . 50535 1 661 . 1 . 1 371 371 VAL HG22 H 1 1.112 . . 1 . . . . . 371 VAL HG2 . 50535 1 662 . 1 . 1 371 371 VAL HG23 H 1 1.112 . . 1 . . . . . 371 VAL HG2 . 50535 1 663 . 1 . 1 371 371 VAL CG1 C 13 20.200 . . 1 . . . . . 371 VAL CG1 . 50535 1 664 . 1 . 1 371 371 VAL CG2 C 13 23.166 . . 1 . . . . . 371 VAL CG2 . 50535 1 665 . 1 . 1 373 373 LEU HD11 H 1 1.050 . . 1 . . . . . 373 LEU HD1 . 50535 1 666 . 1 . 1 373 373 LEU HD12 H 1 1.050 . . 1 . . . . . 373 LEU HD1 . 50535 1 667 . 1 . 1 373 373 LEU HD13 H 1 1.050 . . 1 . . . . . 373 LEU HD1 . 50535 1 668 . 1 . 1 373 373 LEU HD21 H 1 0.991 . . 1 . . . . . 373 LEU HD2 . 50535 1 669 . 1 . 1 373 373 LEU HD22 H 1 0.991 . . 1 . . . . . 373 LEU HD2 . 50535 1 670 . 1 . 1 373 373 LEU HD23 H 1 0.991 . . 1 . . . . . 373 LEU HD2 . 50535 1 671 . 1 . 1 373 373 LEU CD1 C 13 24.848 . . 1 . . . . . 373 LEU CD1 . 50535 1 672 . 1 . 1 373 373 LEU CD2 C 13 27.098 . . 1 . . . . . 373 LEU CD2 . 50535 1 673 . 1 . 1 374 374 MET HE1 H 1 1.483 . . 1 . . . . . 374 MET HE . 50535 1 674 . 1 . 1 374 374 MET HE2 H 1 1.483 . . 1 . . . . . 374 MET HE . 50535 1 675 . 1 . 1 374 374 MET HE3 H 1 1.483 . . 1 . . . . . 374 MET HE . 50535 1 676 . 1 . 1 374 374 MET CE C 13 17.104 . . 1 . . . . . 374 MET CE . 50535 1 677 . 1 . 1 375 375 ILE HG21 H 1 0.677 . . 1 . . . . . 375 ILE HG2 . 50535 1 678 . 1 . 1 375 375 ILE HG22 H 1 0.677 . . 1 . . . . . 375 ILE HG2 . 50535 1 679 . 1 . 1 375 375 ILE HG23 H 1 0.677 . . 1 . . . . . 375 ILE HG2 . 50535 1 680 . 1 . 1 375 375 ILE HD11 H 1 0.709 . . 1 . . . . . 375 ILE HD1 . 50535 1 681 . 1 . 1 375 375 ILE HD12 H 1 0.709 . . 1 . . . . . 375 ILE HD1 . 50535 1 682 . 1 . 1 375 375 ILE HD13 H 1 0.709 . . 1 . . . . . 375 ILE HD1 . 50535 1 683 . 1 . 1 375 375 ILE CG2 C 13 17.457 . . 1 . . . . . 375 ILE CG2 . 50535 1 684 . 1 . 1 375 375 ILE CD1 C 13 11.886 . . 1 . . . . . 375 ILE CD1 . 50535 1 685 . 1 . 1 383 383 LEU HD11 H 1 0.479 . . 1 . . . . . 383 LEU HD1 . 50535 1 686 . 1 . 1 383 383 LEU HD12 H 1 0.479 . . 1 . . . . . 383 LEU HD1 . 50535 1 687 . 1 . 1 383 383 LEU HD13 H 1 0.479 . . 1 . . . . . 383 LEU HD1 . 50535 1 688 . 1 . 1 383 383 LEU HD21 H 1 0.419 . . 1 . . . . . 383 LEU HD2 . 50535 1 689 . 1 . 1 383 383 LEU HD22 H 1 0.419 . . 1 . . . . . 383 LEU HD2 . 50535 1 690 . 1 . 1 383 383 LEU HD23 H 1 0.419 . . 1 . . . . . 383 LEU HD2 . 50535 1 691 . 1 . 1 383 383 LEU CD1 C 13 23.802 . . 1 . . . . . 383 LEU CD1 . 50535 1 692 . 1 . 1 383 383 LEU CD2 C 13 23.702 . . 1 . . . . . 383 LEU CD2 . 50535 1 693 . 1 . 1 385 385 MET HE1 H 1 1.161 . . 1 . . . . . 385 MET HE . 50535 1 694 . 1 . 1 385 385 MET HE2 H 1 1.161 . . 1 . . . . . 385 MET HE . 50535 1 695 . 1 . 1 385 385 MET HE3 H 1 1.161 . . 1 . . . . . 385 MET HE . 50535 1 696 . 1 . 1 385 385 MET CE C 13 17.682 . . 1 . . . . . 385 MET CE . 50535 1 697 . 1 . 1 388 388 VAL HG11 H 1 0.444 . . 1 . . . . . 388 VAL HG1 . 50535 1 698 . 1 . 1 388 388 VAL HG12 H 1 0.444 . . 1 . . . . . 388 VAL HG1 . 50535 1 699 . 1 . 1 388 388 VAL HG13 H 1 0.444 . . 1 . . . . . 388 VAL HG1 . 50535 1 700 . 1 . 1 388 388 VAL HG21 H 1 0.793 . . 1 . . . . . 388 VAL HG2 . 50535 1 701 . 1 . 1 388 388 VAL HG22 H 1 0.793 . . 1 . . . . . 388 VAL HG2 . 50535 1 702 . 1 . 1 388 388 VAL HG23 H 1 0.793 . . 1 . . . . . 388 VAL HG2 . 50535 1 703 . 1 . 1 388 388 VAL CG1 C 13 20.945 . . 1 . . . . . 388 VAL CG1 . 50535 1 704 . 1 . 1 388 388 VAL CG2 C 13 22.277 . . 1 . . . . . 388 VAL CG2 . 50535 1 705 . 1 . 1 389 389 VAL HG11 H 1 0.952 . . 1 . . . . . 389 VAL HG1 . 50535 1 706 . 1 . 1 389 389 VAL HG12 H 1 0.952 . . 1 . . . . . 389 VAL HG1 . 50535 1 707 . 1 . 1 389 389 VAL HG13 H 1 0.952 . . 1 . . . . . 389 VAL HG1 . 50535 1 708 . 1 . 1 389 389 VAL CG1 C 13 21.880 . . 1 . . . . . 389 VAL CG1 . 50535 1 stop_ save_