data_50530 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50530 _Entry.Title ; Methyl assignments of recombinant wild-type human alpha1-antitrypsin ; _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. . . 50530 2 Christopher Waudby . A. . 0000-0001-7810-3753 50530 3 James Irving . A. . 0000-0003-3204-6356 50530 4 John Christodoulou . . . 0000-0002-6710-3843 50530 5 David Lomas . A. . 0000-0003-2339-6979 50530 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50530 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 196 50530 '1H chemical shifts' 588 50530 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 . 50530 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50531 'Methyl assignments of recombinant wild-type human alpha1-antitrypsin bound to GSK716' 50530 BMRB 50532 'Methyl assignments of human M alpha1-antitrypsin' 50530 BMRB 50533 'Methyl assignments of human M alpha1-antitrypsin bound to GSK716' 50530 BMRB 50534 'Methyl assignments of human Z alpha1-antitrypsin' 50530 BMRB 50535 'Methyl assignments of human Z alpha1-antitrypsin bound to GSK716' 50530 BMRB 50536 'S AAT' 50530 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50530 _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. . . 50530 1 2 Christopher Waudby . A. . . 50530 1 3 James Irving . A. . . 50530 1 4 John Christodoulou . . . . 50530 1 5 David Lomas . A. . . 50530 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50530 _Assembly.ID 1 _Assembly.Name 'wild-type human alpha1-antitrypsin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 AAT 1 $entity_1 . . yes native no no . . . 50530 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50530 _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 ; MRGSHHHHHHTDPQGDAAQK TDTSHHDQDHPTFNKITPNL AEFAFSLYRQLAHQSNSTNI FFSPVSIATAFAMLSLGTKA DTHDEILEGLNFNLTEIPEA QIHEGFQELLRTLNQPDSQL QLTTGNGLFLSEGLKLVDKF LEDVKKLYHSEAFTVNFGDT EEAKKQINDYVEKGTQGKIV DLVKELDRDTVFALVNYIFF KGKWERPFEVKDTEEEDFHV DQVTTVKVPMMKRLGMFNIQ HCKKLSSWVLLMKYLGNATA IFFLPDEGKLQHLENELTHD IITKFLENEDRRSASLHLPK LSITGTYDLKSVLGQLGITK VFSNGADLSGVTEEAPLKLS KAVHKAVLTIDEKGTEAAGA MFLEAIPMSIPPEVKFNKPF VFLMIEQNTKSPLFMGKVVN PTQK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-11 represent a non-native affinity tag. Subsequent residue numbers are offset by 10 from that of the mature protein. ; _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 404 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes BMRB 17804 . AAT . . . . . . . . . . . . . . 50530 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 50530 1 2 . ARG . 50530 1 3 . GLY . 50530 1 4 . SER . 50530 1 5 . HIS . 50530 1 6 . HIS . 50530 1 7 . HIS . 50530 1 8 . HIS . 50530 1 9 . HIS . 50530 1 10 . HIS . 50530 1 11 . THR . 50530 1 12 . ASP . 50530 1 13 . PRO . 50530 1 14 . GLN . 50530 1 15 . GLY . 50530 1 16 . ASP . 50530 1 17 . ALA . 50530 1 18 . ALA . 50530 1 19 . GLN . 50530 1 20 . LYS . 50530 1 21 . THR . 50530 1 22 . ASP . 50530 1 23 . THR . 50530 1 24 . SER . 50530 1 25 . HIS . 50530 1 26 . HIS . 50530 1 27 . ASP . 50530 1 28 . GLN . 50530 1 29 . ASP . 50530 1 30 . HIS . 50530 1 31 . PRO . 50530 1 32 . THR . 50530 1 33 . PHE . 50530 1 34 . ASN . 50530 1 35 . LYS . 50530 1 36 . ILE . 50530 1 37 . THR . 50530 1 38 . PRO . 50530 1 39 . ASN . 50530 1 40 . LEU . 50530 1 41 . ALA . 50530 1 42 . GLU . 50530 1 43 . PHE . 50530 1 44 . ALA . 50530 1 45 . PHE . 50530 1 46 . SER . 50530 1 47 . LEU . 50530 1 48 . TYR . 50530 1 49 . ARG . 50530 1 50 . GLN . 50530 1 51 . LEU . 50530 1 52 . ALA . 50530 1 53 . HIS . 50530 1 54 . GLN . 50530 1 55 . SER . 50530 1 56 . ASN . 50530 1 57 . SER . 50530 1 58 . THR . 50530 1 59 . ASN . 50530 1 60 . ILE . 50530 1 61 . PHE . 50530 1 62 . PHE . 50530 1 63 . SER . 50530 1 64 . PRO . 50530 1 65 . VAL . 50530 1 66 . SER . 50530 1 67 . ILE . 50530 1 68 . ALA . 50530 1 69 . THR . 50530 1 70 . ALA . 50530 1 71 . PHE . 50530 1 72 . ALA . 50530 1 73 . MET . 50530 1 74 . LEU . 50530 1 75 . SER . 50530 1 76 . LEU . 50530 1 77 . GLY . 50530 1 78 . THR . 50530 1 79 . LYS . 50530 1 80 . ALA . 50530 1 81 . ASP . 50530 1 82 . THR . 50530 1 83 . HIS . 50530 1 84 . ASP . 50530 1 85 . GLU . 50530 1 86 . ILE . 50530 1 87 . LEU . 50530 1 88 . GLU . 50530 1 89 . GLY . 50530 1 90 . LEU . 50530 1 91 . ASN . 50530 1 92 . PHE . 50530 1 93 . ASN . 50530 1 94 . LEU . 50530 1 95 . THR . 50530 1 96 . GLU . 50530 1 97 . ILE . 50530 1 98 . PRO . 50530 1 99 . GLU . 50530 1 100 . ALA . 50530 1 101 . GLN . 50530 1 102 . ILE . 50530 1 103 . HIS . 50530 1 104 . GLU . 50530 1 105 . GLY . 50530 1 106 . PHE . 50530 1 107 . GLN . 50530 1 108 . GLU . 50530 1 109 . LEU . 50530 1 110 . LEU . 50530 1 111 . ARG . 50530 1 112 . THR . 50530 1 113 . LEU . 50530 1 114 . ASN . 50530 1 115 . GLN . 50530 1 116 . PRO . 50530 1 117 . ASP . 50530 1 118 . SER . 50530 1 119 . GLN . 50530 1 120 . LEU . 50530 1 121 . GLN . 50530 1 122 . LEU . 50530 1 123 . THR . 50530 1 124 . THR . 50530 1 125 . GLY . 50530 1 126 . ASN . 50530 1 127 . GLY . 50530 1 128 . LEU . 50530 1 129 . PHE . 50530 1 130 . LEU . 50530 1 131 . SER . 50530 1 132 . GLU . 50530 1 133 . GLY . 50530 1 134 . LEU . 50530 1 135 . LYS . 50530 1 136 . LEU . 50530 1 137 . VAL . 50530 1 138 . ASP . 50530 1 139 . LYS . 50530 1 140 . PHE . 50530 1 141 . LEU . 50530 1 142 . GLU . 50530 1 143 . ASP . 50530 1 144 . VAL . 50530 1 145 . LYS . 50530 1 146 . LYS . 50530 1 147 . LEU . 50530 1 148 . TYR . 50530 1 149 . HIS . 50530 1 150 . SER . 50530 1 151 . GLU . 50530 1 152 . ALA . 50530 1 153 . PHE . 50530 1 154 . THR . 50530 1 155 . VAL . 50530 1 156 . ASN . 50530 1 157 . PHE . 50530 1 158 . GLY . 50530 1 159 . ASP . 50530 1 160 . THR . 50530 1 161 . GLU . 50530 1 162 . GLU . 50530 1 163 . ALA . 50530 1 164 . LYS . 50530 1 165 . LYS . 50530 1 166 . GLN . 50530 1 167 . ILE . 50530 1 168 . ASN . 50530 1 169 . ASP . 50530 1 170 . TYR . 50530 1 171 . VAL . 50530 1 172 . GLU . 50530 1 173 . LYS . 50530 1 174 . GLY . 50530 1 175 . THR . 50530 1 176 . GLN . 50530 1 177 . GLY . 50530 1 178 . LYS . 50530 1 179 . ILE . 50530 1 180 . VAL . 50530 1 181 . ASP . 50530 1 182 . LEU . 50530 1 183 . VAL . 50530 1 184 . LYS . 50530 1 185 . GLU . 50530 1 186 . LEU . 50530 1 187 . ASP . 50530 1 188 . ARG . 50530 1 189 . ASP . 50530 1 190 . THR . 50530 1 191 . VAL . 50530 1 192 . PHE . 50530 1 193 . ALA . 50530 1 194 . LEU . 50530 1 195 . VAL . 50530 1 196 . ASN . 50530 1 197 . TYR . 50530 1 198 . ILE . 50530 1 199 . PHE . 50530 1 200 . PHE . 50530 1 201 . LYS . 50530 1 202 . GLY . 50530 1 203 . LYS . 50530 1 204 . TRP . 50530 1 205 . GLU . 50530 1 206 . ARG . 50530 1 207 . PRO . 50530 1 208 . PHE . 50530 1 209 . GLU . 50530 1 210 . VAL . 50530 1 211 . LYS . 50530 1 212 . ASP . 50530 1 213 . THR . 50530 1 214 . GLU . 50530 1 215 . GLU . 50530 1 216 . GLU . 50530 1 217 . ASP . 50530 1 218 . PHE . 50530 1 219 . HIS . 50530 1 220 . VAL . 50530 1 221 . ASP . 50530 1 222 . GLN . 50530 1 223 . VAL . 50530 1 224 . THR . 50530 1 225 . THR . 50530 1 226 . VAL . 50530 1 227 . LYS . 50530 1 228 . VAL . 50530 1 229 . PRO . 50530 1 230 . MET . 50530 1 231 . MET . 50530 1 232 . LYS . 50530 1 233 . ARG . 50530 1 234 . LEU . 50530 1 235 . GLY . 50530 1 236 . MET . 50530 1 237 . PHE . 50530 1 238 . ASN . 50530 1 239 . ILE . 50530 1 240 . GLN . 50530 1 241 . HIS . 50530 1 242 . CYS . 50530 1 243 . LYS . 50530 1 244 . LYS . 50530 1 245 . LEU . 50530 1 246 . SER . 50530 1 247 . SER . 50530 1 248 . TRP . 50530 1 249 . VAL . 50530 1 250 . LEU . 50530 1 251 . LEU . 50530 1 252 . MET . 50530 1 253 . LYS . 50530 1 254 . TYR . 50530 1 255 . LEU . 50530 1 256 . GLY . 50530 1 257 . ASN . 50530 1 258 . ALA . 50530 1 259 . THR . 50530 1 260 . ALA . 50530 1 261 . ILE . 50530 1 262 . PHE . 50530 1 263 . PHE . 50530 1 264 . LEU . 50530 1 265 . PRO . 50530 1 266 . ASP . 50530 1 267 . GLU . 50530 1 268 . GLY . 50530 1 269 . LYS . 50530 1 270 . LEU . 50530 1 271 . GLN . 50530 1 272 . HIS . 50530 1 273 . LEU . 50530 1 274 . GLU . 50530 1 275 . ASN . 50530 1 276 . GLU . 50530 1 277 . LEU . 50530 1 278 . THR . 50530 1 279 . HIS . 50530 1 280 . ASP . 50530 1 281 . ILE . 50530 1 282 . ILE . 50530 1 283 . THR . 50530 1 284 . LYS . 50530 1 285 . PHE . 50530 1 286 . LEU . 50530 1 287 . GLU . 50530 1 288 . ASN . 50530 1 289 . GLU . 50530 1 290 . ASP . 50530 1 291 . ARG . 50530 1 292 . ARG . 50530 1 293 . SER . 50530 1 294 . ALA . 50530 1 295 . SER . 50530 1 296 . LEU . 50530 1 297 . HIS . 50530 1 298 . LEU . 50530 1 299 . PRO . 50530 1 300 . LYS . 50530 1 301 . LEU . 50530 1 302 . SER . 50530 1 303 . ILE . 50530 1 304 . THR . 50530 1 305 . GLY . 50530 1 306 . THR . 50530 1 307 . TYR . 50530 1 308 . ASP . 50530 1 309 . LEU . 50530 1 310 . LYS . 50530 1 311 . SER . 50530 1 312 . VAL . 50530 1 313 . LEU . 50530 1 314 . GLY . 50530 1 315 . GLN . 50530 1 316 . LEU . 50530 1 317 . GLY . 50530 1 318 . ILE . 50530 1 319 . THR . 50530 1 320 . LYS . 50530 1 321 . VAL . 50530 1 322 . PHE . 50530 1 323 . SER . 50530 1 324 . ASN . 50530 1 325 . GLY . 50530 1 326 . ALA . 50530 1 327 . ASP . 50530 1 328 . LEU . 50530 1 329 . SER . 50530 1 330 . GLY . 50530 1 331 . VAL . 50530 1 332 . THR . 50530 1 333 . GLU . 50530 1 334 . GLU . 50530 1 335 . ALA . 50530 1 336 . PRO . 50530 1 337 . LEU . 50530 1 338 . LYS . 50530 1 339 . LEU . 50530 1 340 . SER . 50530 1 341 . LYS . 50530 1 342 . ALA . 50530 1 343 . VAL . 50530 1 344 . HIS . 50530 1 345 . LYS . 50530 1 346 . ALA . 50530 1 347 . VAL . 50530 1 348 . LEU . 50530 1 349 . THR . 50530 1 350 . ILE . 50530 1 351 . ASP . 50530 1 352 . GLU . 50530 1 353 . LYS . 50530 1 354 . GLY . 50530 1 355 . THR . 50530 1 356 . GLU . 50530 1 357 . ALA . 50530 1 358 . ALA . 50530 1 359 . GLY . 50530 1 360 . ALA . 50530 1 361 . MET . 50530 1 362 . PHE . 50530 1 363 . LEU . 50530 1 364 . GLU . 50530 1 365 . ALA . 50530 1 366 . ILE . 50530 1 367 . PRO . 50530 1 368 . MET . 50530 1 369 . SER . 50530 1 370 . ILE . 50530 1 371 . PRO . 50530 1 372 . PRO . 50530 1 373 . GLU . 50530 1 374 . VAL . 50530 1 375 . LYS . 50530 1 376 . PHE . 50530 1 377 . ASN . 50530 1 378 . LYS . 50530 1 379 . PRO . 50530 1 380 . PHE . 50530 1 381 . VAL . 50530 1 382 . PHE . 50530 1 383 . LEU . 50530 1 384 . MET . 50530 1 385 . ILE . 50530 1 386 . GLU . 50530 1 387 . GLN . 50530 1 388 . ASN . 50530 1 389 . THR . 50530 1 390 . LYS . 50530 1 391 . SER . 50530 1 392 . PRO . 50530 1 393 . LEU . 50530 1 394 . PHE . 50530 1 395 . MET . 50530 1 396 . GLY . 50530 1 397 . LYS . 50530 1 398 . VAL . 50530 1 399 . VAL . 50530 1 400 . ASN . 50530 1 401 . PRO . 50530 1 402 . THR . 50530 1 403 . GLN . 50530 1 404 . LYS . 50530 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50530 1 . ARG 2 2 50530 1 . GLY 3 3 50530 1 . SER 4 4 50530 1 . HIS 5 5 50530 1 . HIS 6 6 50530 1 . HIS 7 7 50530 1 . HIS 8 8 50530 1 . HIS 9 9 50530 1 . HIS 10 10 50530 1 . THR 11 11 50530 1 . ASP 12 12 50530 1 . PRO 13 13 50530 1 . GLN 14 14 50530 1 . GLY 15 15 50530 1 . ASP 16 16 50530 1 . ALA 17 17 50530 1 . ALA 18 18 50530 1 . GLN 19 19 50530 1 . LYS 20 20 50530 1 . THR 21 21 50530 1 . ASP 22 22 50530 1 . THR 23 23 50530 1 . SER 24 24 50530 1 . HIS 25 25 50530 1 . HIS 26 26 50530 1 . ASP 27 27 50530 1 . GLN 28 28 50530 1 . ASP 29 29 50530 1 . HIS 30 30 50530 1 . PRO 31 31 50530 1 . THR 32 32 50530 1 . PHE 33 33 50530 1 . ASN 34 34 50530 1 . LYS 35 35 50530 1 . ILE 36 36 50530 1 . THR 37 37 50530 1 . PRO 38 38 50530 1 . ASN 39 39 50530 1 . LEU 40 40 50530 1 . ALA 41 41 50530 1 . GLU 42 42 50530 1 . PHE 43 43 50530 1 . ALA 44 44 50530 1 . PHE 45 45 50530 1 . SER 46 46 50530 1 . LEU 47 47 50530 1 . TYR 48 48 50530 1 . ARG 49 49 50530 1 . GLN 50 50 50530 1 . LEU 51 51 50530 1 . ALA 52 52 50530 1 . HIS 53 53 50530 1 . GLN 54 54 50530 1 . SER 55 55 50530 1 . ASN 56 56 50530 1 . SER 57 57 50530 1 . THR 58 58 50530 1 . ASN 59 59 50530 1 . ILE 60 60 50530 1 . PHE 61 61 50530 1 . PHE 62 62 50530 1 . SER 63 63 50530 1 . PRO 64 64 50530 1 . VAL 65 65 50530 1 . SER 66 66 50530 1 . ILE 67 67 50530 1 . ALA 68 68 50530 1 . THR 69 69 50530 1 . ALA 70 70 50530 1 . PHE 71 71 50530 1 . ALA 72 72 50530 1 . MET 73 73 50530 1 . LEU 74 74 50530 1 . SER 75 75 50530 1 . LEU 76 76 50530 1 . GLY 77 77 50530 1 . THR 78 78 50530 1 . LYS 79 79 50530 1 . ALA 80 80 50530 1 . ASP 81 81 50530 1 . THR 82 82 50530 1 . HIS 83 83 50530 1 . ASP 84 84 50530 1 . GLU 85 85 50530 1 . ILE 86 86 50530 1 . LEU 87 87 50530 1 . GLU 88 88 50530 1 . GLY 89 89 50530 1 . LEU 90 90 50530 1 . ASN 91 91 50530 1 . PHE 92 92 50530 1 . ASN 93 93 50530 1 . LEU 94 94 50530 1 . THR 95 95 50530 1 . GLU 96 96 50530 1 . ILE 97 97 50530 1 . PRO 98 98 50530 1 . GLU 99 99 50530 1 . ALA 100 100 50530 1 . GLN 101 101 50530 1 . ILE 102 102 50530 1 . HIS 103 103 50530 1 . GLU 104 104 50530 1 . GLY 105 105 50530 1 . PHE 106 106 50530 1 . GLN 107 107 50530 1 . GLU 108 108 50530 1 . LEU 109 109 50530 1 . LEU 110 110 50530 1 . ARG 111 111 50530 1 . THR 112 112 50530 1 . LEU 113 113 50530 1 . ASN 114 114 50530 1 . GLN 115 115 50530 1 . PRO 116 116 50530 1 . ASP 117 117 50530 1 . SER 118 118 50530 1 . GLN 119 119 50530 1 . LEU 120 120 50530 1 . GLN 121 121 50530 1 . LEU 122 122 50530 1 . THR 123 123 50530 1 . THR 124 124 50530 1 . GLY 125 125 50530 1 . ASN 126 126 50530 1 . GLY 127 127 50530 1 . LEU 128 128 50530 1 . PHE 129 129 50530 1 . LEU 130 130 50530 1 . SER 131 131 50530 1 . GLU 132 132 50530 1 . GLY 133 133 50530 1 . LEU 134 134 50530 1 . LYS 135 135 50530 1 . LEU 136 136 50530 1 . VAL 137 137 50530 1 . ASP 138 138 50530 1 . LYS 139 139 50530 1 . PHE 140 140 50530 1 . LEU 141 141 50530 1 . GLU 142 142 50530 1 . ASP 143 143 50530 1 . VAL 144 144 50530 1 . LYS 145 145 50530 1 . LYS 146 146 50530 1 . LEU 147 147 50530 1 . TYR 148 148 50530 1 . HIS 149 149 50530 1 . SER 150 150 50530 1 . GLU 151 151 50530 1 . ALA 152 152 50530 1 . PHE 153 153 50530 1 . THR 154 154 50530 1 . VAL 155 155 50530 1 . ASN 156 156 50530 1 . PHE 157 157 50530 1 . GLY 158 158 50530 1 . ASP 159 159 50530 1 . THR 160 160 50530 1 . GLU 161 161 50530 1 . GLU 162 162 50530 1 . ALA 163 163 50530 1 . LYS 164 164 50530 1 . LYS 165 165 50530 1 . GLN 166 166 50530 1 . ILE 167 167 50530 1 . ASN 168 168 50530 1 . ASP 169 169 50530 1 . TYR 170 170 50530 1 . VAL 171 171 50530 1 . GLU 172 172 50530 1 . LYS 173 173 50530 1 . GLY 174 174 50530 1 . THR 175 175 50530 1 . GLN 176 176 50530 1 . GLY 177 177 50530 1 . LYS 178 178 50530 1 . ILE 179 179 50530 1 . VAL 180 180 50530 1 . ASP 181 181 50530 1 . LEU 182 182 50530 1 . VAL 183 183 50530 1 . LYS 184 184 50530 1 . GLU 185 185 50530 1 . LEU 186 186 50530 1 . ASP 187 187 50530 1 . ARG 188 188 50530 1 . ASP 189 189 50530 1 . THR 190 190 50530 1 . VAL 191 191 50530 1 . PHE 192 192 50530 1 . ALA 193 193 50530 1 . LEU 194 194 50530 1 . VAL 195 195 50530 1 . ASN 196 196 50530 1 . TYR 197 197 50530 1 . ILE 198 198 50530 1 . PHE 199 199 50530 1 . PHE 200 200 50530 1 . LYS 201 201 50530 1 . GLY 202 202 50530 1 . LYS 203 203 50530 1 . TRP 204 204 50530 1 . GLU 205 205 50530 1 . ARG 206 206 50530 1 . PRO 207 207 50530 1 . PHE 208 208 50530 1 . GLU 209 209 50530 1 . VAL 210 210 50530 1 . LYS 211 211 50530 1 . ASP 212 212 50530 1 . THR 213 213 50530 1 . GLU 214 214 50530 1 . GLU 215 215 50530 1 . GLU 216 216 50530 1 . ASP 217 217 50530 1 . PHE 218 218 50530 1 . HIS 219 219 50530 1 . VAL 220 220 50530 1 . ASP 221 221 50530 1 . GLN 222 222 50530 1 . VAL 223 223 50530 1 . THR 224 224 50530 1 . THR 225 225 50530 1 . VAL 226 226 50530 1 . LYS 227 227 50530 1 . VAL 228 228 50530 1 . PRO 229 229 50530 1 . MET 230 230 50530 1 . MET 231 231 50530 1 . LYS 232 232 50530 1 . ARG 233 233 50530 1 . LEU 234 234 50530 1 . GLY 235 235 50530 1 . MET 236 236 50530 1 . PHE 237 237 50530 1 . ASN 238 238 50530 1 . ILE 239 239 50530 1 . GLN 240 240 50530 1 . HIS 241 241 50530 1 . CYS 242 242 50530 1 . LYS 243 243 50530 1 . LYS 244 244 50530 1 . LEU 245 245 50530 1 . SER 246 246 50530 1 . SER 247 247 50530 1 . TRP 248 248 50530 1 . VAL 249 249 50530 1 . LEU 250 250 50530 1 . LEU 251 251 50530 1 . MET 252 252 50530 1 . LYS 253 253 50530 1 . TYR 254 254 50530 1 . LEU 255 255 50530 1 . GLY 256 256 50530 1 . ASN 257 257 50530 1 . ALA 258 258 50530 1 . THR 259 259 50530 1 . ALA 260 260 50530 1 . ILE 261 261 50530 1 . PHE 262 262 50530 1 . PHE 263 263 50530 1 . LEU 264 264 50530 1 . PRO 265 265 50530 1 . ASP 266 266 50530 1 . GLU 267 267 50530 1 . GLY 268 268 50530 1 . LYS 269 269 50530 1 . LEU 270 270 50530 1 . GLN 271 271 50530 1 . HIS 272 272 50530 1 . LEU 273 273 50530 1 . GLU 274 274 50530 1 . ASN 275 275 50530 1 . GLU 276 276 50530 1 . LEU 277 277 50530 1 . THR 278 278 50530 1 . HIS 279 279 50530 1 . ASP 280 280 50530 1 . ILE 281 281 50530 1 . ILE 282 282 50530 1 . THR 283 283 50530 1 . LYS 284 284 50530 1 . PHE 285 285 50530 1 . LEU 286 286 50530 1 . GLU 287 287 50530 1 . ASN 288 288 50530 1 . GLU 289 289 50530 1 . ASP 290 290 50530 1 . ARG 291 291 50530 1 . ARG 292 292 50530 1 . SER 293 293 50530 1 . ALA 294 294 50530 1 . SER 295 295 50530 1 . LEU 296 296 50530 1 . HIS 297 297 50530 1 . LEU 298 298 50530 1 . PRO 299 299 50530 1 . LYS 300 300 50530 1 . LEU 301 301 50530 1 . SER 302 302 50530 1 . ILE 303 303 50530 1 . THR 304 304 50530 1 . GLY 305 305 50530 1 . THR 306 306 50530 1 . TYR 307 307 50530 1 . ASP 308 308 50530 1 . LEU 309 309 50530 1 . LYS 310 310 50530 1 . SER 311 311 50530 1 . VAL 312 312 50530 1 . LEU 313 313 50530 1 . GLY 314 314 50530 1 . GLN 315 315 50530 1 . LEU 316 316 50530 1 . GLY 317 317 50530 1 . ILE 318 318 50530 1 . THR 319 319 50530 1 . LYS 320 320 50530 1 . VAL 321 321 50530 1 . PHE 322 322 50530 1 . SER 323 323 50530 1 . ASN 324 324 50530 1 . GLY 325 325 50530 1 . ALA 326 326 50530 1 . ASP 327 327 50530 1 . LEU 328 328 50530 1 . SER 329 329 50530 1 . GLY 330 330 50530 1 . VAL 331 331 50530 1 . THR 332 332 50530 1 . GLU 333 333 50530 1 . GLU 334 334 50530 1 . ALA 335 335 50530 1 . PRO 336 336 50530 1 . LEU 337 337 50530 1 . LYS 338 338 50530 1 . LEU 339 339 50530 1 . SER 340 340 50530 1 . LYS 341 341 50530 1 . ALA 342 342 50530 1 . VAL 343 343 50530 1 . HIS 344 344 50530 1 . LYS 345 345 50530 1 . ALA 346 346 50530 1 . VAL 347 347 50530 1 . LEU 348 348 50530 1 . THR 349 349 50530 1 . ILE 350 350 50530 1 . ASP 351 351 50530 1 . GLU 352 352 50530 1 . LYS 353 353 50530 1 . GLY 354 354 50530 1 . THR 355 355 50530 1 . GLU 356 356 50530 1 . ALA 357 357 50530 1 . ALA 358 358 50530 1 . GLY 359 359 50530 1 . ALA 360 360 50530 1 . MET 361 361 50530 1 . PHE 362 362 50530 1 . LEU 363 363 50530 1 . GLU 364 364 50530 1 . ALA 365 365 50530 1 . ILE 366 366 50530 1 . PRO 367 367 50530 1 . MET 368 368 50530 1 . SER 369 369 50530 1 . ILE 370 370 50530 1 . PRO 371 371 50530 1 . PRO 372 372 50530 1 . GLU 373 373 50530 1 . VAL 374 374 50530 1 . LYS 375 375 50530 1 . PHE 376 376 50530 1 . ASN 377 377 50530 1 . LYS 378 378 50530 1 . PRO 379 379 50530 1 . PHE 380 380 50530 1 . VAL 381 381 50530 1 . PHE 382 382 50530 1 . LEU 383 383 50530 1 . MET 384 384 50530 1 . ILE 385 385 50530 1 . GLU 386 386 50530 1 . GLN 387 387 50530 1 . ASN 388 388 50530 1 . THR 389 389 50530 1 . LYS 390 390 50530 1 . SER 391 391 50530 1 . PRO 392 392 50530 1 . LEU 393 393 50530 1 . PHE 394 394 50530 1 . MET 395 395 50530 1 . GLY 396 396 50530 1 . LYS 397 397 50530 1 . VAL 398 398 50530 1 . VAL 399 399 50530 1 . ASN 400 400 50530 1 . PRO 401 401 50530 1 . THR 402 402 50530 1 . GLN 403 403 50530 1 . LYS 404 404 50530 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 50530 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50530 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 50530 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pQE-30 . . . 50530 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50530 _Sample.ID 1 _Sample.Name PLAM _Sample.Type solution _Sample.Sub_type . _Sample.Details 'PLAM labelling scheme (ILVMA-13CH3, stereoselective proS)' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 alpha1-antitrypsin '[U-100% 2H; U-100% 15N; 13CH3-100% A(CB)I(CD1)L(CD2)M(CE)V(CG2)]' . . 1 $entity_1 . . 160 . . uM . . . . 50530 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50530 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50530 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50530 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 50530 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 50530 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50530 _Sample.ID 2 _Sample.Name ILV _Sample.Type solution _Sample.Sub_type . _Sample.Details 'ILV labelling scheme (ILV-13CH3)' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 alpha1-antitrypsin '[U-100% 2H; U-100% 15N; 13CH3-100% I(CD1)L(CD1/CD2)V(CG1/CG2)]' . . 1 $entity_1 . . 150 . . uM . . . . 50530 2 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50530 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50530 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50530 2 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 50530 2 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 50530 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50530 _Sample.ID 3 _Sample.Name QLAM _Sample.Type solution _Sample.Sub_type . _Sample.Details 'QLAM labelling (complex stereospecific ILVA labelling, Kerfah 2015 J Biomol NMR)' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 alpha1-antitrypsin '[U-100% 2H; U-100% 15N; 13CH3-100% A(CB)I(CD1/CG2)L(CD1/CD2)V(CG1/CG2)]' . . 1 $entity_1 . . 165 . . uM . . . . 50530 3 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50530 3 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50530 3 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50530 3 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 50530 3 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 50530 3 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 50530 _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 50530 1 pH* 7.6 . pH 50530 1 pressure 1 . atm 50530 1 temperature 298 . K 50530 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50530 _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 . 50530 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50530 _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 . 50530 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50530 _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' . 50530 3 'peak picking' . 50530 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50530 _Software.ID 4 _Software.Type . _Software.Name MATLAB _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 50530 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 50530 _Software.ID 5 _Software.Type . _Software.Name SMILE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50530 5 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 50530 _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_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50530 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50530 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50530 1 2 '4D CC NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50530 1 3 '2D 1H-13C HMQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50530 1 4 '4D CC NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50530 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50530 1 6 '3D HMCMCG' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50530 1 7 '3D HMCM(CG)CB' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50530 1 8 '3D HMCM(CGCB)CA' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50530 1 9 '3D HMCM(CG)CO' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50530 1 10 '3D HMCM(CGCB)CO' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50530 1 11 '3D HMCM(CGCBCA)CO' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50530 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 50530 _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 0.251449530 . . . . . 50530 1 H 1 water protons . . . . ppm 4.77 internal direct 1.000000000 . . . . . 50530 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 50530 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Recombinant wild-type AAT' _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' . . . 50530 1 2 '4D CC NOESY' . . . 50530 1 3 '2D 1H-13C HMQC' . . . 50530 1 4 '4D CC NOESY' . . . 50530 1 5 '2D 1H-13C HSQC' . . . 50530 1 6 '3D HMCMCG' . . . 50530 1 7 '3D HMCM(CG)CB' . . . 50530 1 8 '3D HMCM(CGCB)CA' . . . 50530 1 9 '3D HMCM(CG)CO' . . . 50530 1 10 '3D HMCM(CGCB)CO' . . . 50530 1 11 '3D HMCM(CGCBCA)CO' . . . 50530 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 . . 50530 1 2 $software_2 . . 50530 1 3 $software_3 . . 50530 1 4 $software_4 . . 50530 1 5 $software_5 . . 50530 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 36 36 ILE HG21 H 1 0.743 . . 1 . . . . . 36 ILE HG2 . 50530 1 2 . 1 . 1 36 36 ILE HG22 H 1 0.743 . . 1 . . . . . 36 ILE HG2 . 50530 1 3 . 1 . 1 36 36 ILE HG23 H 1 0.743 . . 1 . . . . . 36 ILE HG2 . 50530 1 4 . 1 . 1 36 36 ILE HD11 H 1 0.086 . . 1 . . . . . 36 ILE HD1 . 50530 1 5 . 1 . 1 36 36 ILE HD12 H 1 0.086 . . 1 . . . . . 36 ILE HD1 . 50530 1 6 . 1 . 1 36 36 ILE HD13 H 1 0.086 . . 1 . . . . . 36 ILE HD1 . 50530 1 7 . 1 . 1 36 36 ILE CG2 C 13 18.290 . . 1 . . . . . 36 ILE CG2 . 50530 1 8 . 1 . 1 36 36 ILE CD1 C 13 13.115 . . 1 . . . . . 36 ILE CD1 . 50530 1 9 . 1 . 1 40 40 LEU HD11 H 1 0.886 . . 1 . . . . . 40 LEU HD1 . 50530 1 10 . 1 . 1 40 40 LEU HD12 H 1 0.886 . . 1 . . . . . 40 LEU HD1 . 50530 1 11 . 1 . 1 40 40 LEU HD13 H 1 0.886 . . 1 . . . . . 40 LEU HD1 . 50530 1 12 . 1 . 1 40 40 LEU HD21 H 1 0.926 . . 1 . . . . . 40 LEU HD2 . 50530 1 13 . 1 . 1 40 40 LEU HD22 H 1 0.926 . . 1 . . . . . 40 LEU HD2 . 50530 1 14 . 1 . 1 40 40 LEU HD23 H 1 0.926 . . 1 . . . . . 40 LEU HD2 . 50530 1 15 . 1 . 1 40 40 LEU CD1 C 13 25.679 . . 1 . . . . . 40 LEU CD1 . 50530 1 16 . 1 . 1 40 40 LEU CD2 C 13 24.805 . . 1 . . . . . 40 LEU CD2 . 50530 1 17 . 1 . 1 44 44 ALA HB1 H 1 1.335 . . 1 . . . . . 44 ALA HB . 50530 1 18 . 1 . 1 44 44 ALA HB2 H 1 1.335 . . 1 . . . . . 44 ALA HB . 50530 1 19 . 1 . 1 44 44 ALA HB3 H 1 1.335 . . 1 . . . . . 44 ALA HB . 50530 1 20 . 1 . 1 44 44 ALA CB C 13 18.530 . . 1 . . . . . 44 ALA CB . 50530 1 21 . 1 . 1 47 47 LEU HD11 H 1 0.130 . . 1 . . . . . 47 LEU HD1 . 50530 1 22 . 1 . 1 47 47 LEU HD12 H 1 0.130 . . 1 . . . . . 47 LEU HD1 . 50530 1 23 . 1 . 1 47 47 LEU HD13 H 1 0.130 . . 1 . . . . . 47 LEU HD1 . 50530 1 24 . 1 . 1 47 47 LEU HD21 H 1 -0.134 . . 1 . . . . . 47 LEU HD2 . 50530 1 25 . 1 . 1 47 47 LEU HD22 H 1 -0.134 . . 1 . . . . . 47 LEU HD2 . 50530 1 26 . 1 . 1 47 47 LEU HD23 H 1 -0.134 . . 1 . . . . . 47 LEU HD2 . 50530 1 27 . 1 . 1 47 47 LEU CD1 C 13 24.729 . . 1 . . . . . 47 LEU CD1 . 50530 1 28 . 1 . 1 47 47 LEU CD2 C 13 24.850 . . 1 . . . . . 47 LEU CD2 . 50530 1 29 . 1 . 1 51 51 LEU HD11 H 1 -0.197 . . 1 . . . . . 51 LEU HD1 . 50530 1 30 . 1 . 1 51 51 LEU HD12 H 1 -0.197 . . 1 . . . . . 51 LEU HD1 . 50530 1 31 . 1 . 1 51 51 LEU HD13 H 1 -0.197 . . 1 . . . . . 51 LEU HD1 . 50530 1 32 . 1 . 1 51 51 LEU HD21 H 1 0.535 . . 1 . . . . . 51 LEU HD2 . 50530 1 33 . 1 . 1 51 51 LEU HD22 H 1 0.535 . . 1 . . . . . 51 LEU HD2 . 50530 1 34 . 1 . 1 51 51 LEU HD23 H 1 0.535 . . 1 . . . . . 51 LEU HD2 . 50530 1 35 . 1 . 1 51 51 LEU CD1 C 13 25.274 . . 1 . . . . . 51 LEU CD1 . 50530 1 36 . 1 . 1 51 51 LEU CD2 C 13 22.646 . . 1 . . . . . 51 LEU CD2 . 50530 1 37 . 1 . 1 52 52 ALA HB1 H 1 1.045 . . 1 . . . . . 52 ALA HB . 50530 1 38 . 1 . 1 52 52 ALA HB2 H 1 1.045 . . 1 . . . . . 52 ALA HB . 50530 1 39 . 1 . 1 52 52 ALA HB3 H 1 1.045 . . 1 . . . . . 52 ALA HB . 50530 1 40 . 1 . 1 52 52 ALA CB C 13 17.125 . . 1 . . . . . 52 ALA CB . 50530 1 41 . 1 . 1 60 60 ILE HG21 H 1 1.114 . . 1 . . . . . 60 ILE HG2 . 50530 1 42 . 1 . 1 60 60 ILE HG22 H 1 1.114 . . 1 . . . . . 60 ILE HG2 . 50530 1 43 . 1 . 1 60 60 ILE HG23 H 1 1.114 . . 1 . . . . . 60 ILE HG2 . 50530 1 44 . 1 . 1 60 60 ILE HD11 H 1 0.623 . . 1 . . . . . 60 ILE HD1 . 50530 1 45 . 1 . 1 60 60 ILE HD12 H 1 0.623 . . 1 . . . . . 60 ILE HD1 . 50530 1 46 . 1 . 1 60 60 ILE HD13 H 1 0.623 . . 1 . . . . . 60 ILE HD1 . 50530 1 47 . 1 . 1 60 60 ILE CG2 C 13 18.022 . . 1 . . . . . 60 ILE CG2 . 50530 1 48 . 1 . 1 60 60 ILE CD1 C 13 13.440 . . 1 . . . . . 60 ILE CD1 . 50530 1 49 . 1 . 1 65 65 VAL HG11 H 1 0.762 . . 1 . . . . . 65 VAL HG1 . 50530 1 50 . 1 . 1 65 65 VAL HG12 H 1 0.762 . . 1 . . . . . 65 VAL HG1 . 50530 1 51 . 1 . 1 65 65 VAL HG13 H 1 0.762 . . 1 . . . . . 65 VAL HG1 . 50530 1 52 . 1 . 1 65 65 VAL HG21 H 1 0.907 . . 1 . . . . . 65 VAL HG2 . 50530 1 53 . 1 . 1 65 65 VAL HG22 H 1 0.907 . . 1 . . . . . 65 VAL HG2 . 50530 1 54 . 1 . 1 65 65 VAL HG23 H 1 0.907 . . 1 . . . . . 65 VAL HG2 . 50530 1 55 . 1 . 1 65 65 VAL CG1 C 13 20.658 . . 1 . . . . . 65 VAL CG1 . 50530 1 56 . 1 . 1 65 65 VAL CG2 C 13 23.235 . . 1 . . . . . 65 VAL CG2 . 50530 1 57 . 1 . 1 67 67 ILE HG21 H 1 0.820 . . 1 . . . . . 67 ILE HG2 . 50530 1 58 . 1 . 1 67 67 ILE HG22 H 1 0.820 . . 1 . . . . . 67 ILE HG2 . 50530 1 59 . 1 . 1 67 67 ILE HG23 H 1 0.820 . . 1 . . . . . 67 ILE HG2 . 50530 1 60 . 1 . 1 67 67 ILE HD11 H 1 0.367 . . 1 . . . . . 67 ILE HD1 . 50530 1 61 . 1 . 1 67 67 ILE HD12 H 1 0.367 . . 1 . . . . . 67 ILE HD1 . 50530 1 62 . 1 . 1 67 67 ILE HD13 H 1 0.367 . . 1 . . . . . 67 ILE HD1 . 50530 1 63 . 1 . 1 67 67 ILE CG2 C 13 17.789 . . 1 . . . . . 67 ILE CG2 . 50530 1 64 . 1 . 1 67 67 ILE CD1 C 13 14.886 . . 1 . . . . . 67 ILE CD1 . 50530 1 65 . 1 . 1 68 68 ALA HB1 H 1 1.374 . . 1 . . . . . 68 ALA HB . 50530 1 66 . 1 . 1 68 68 ALA HB2 H 1 1.374 . . 1 . . . . . 68 ALA HB . 50530 1 67 . 1 . 1 68 68 ALA HB3 H 1 1.374 . . 1 . . . . . 68 ALA HB . 50530 1 68 . 1 . 1 68 68 ALA CB C 13 18.594 . . 1 . . . . . 68 ALA CB . 50530 1 69 . 1 . 1 70 70 ALA HB1 H 1 1.484 . . 1 . . . . . 70 ALA HB . 50530 1 70 . 1 . 1 70 70 ALA HB2 H 1 1.484 . . 1 . . . . . 70 ALA HB . 50530 1 71 . 1 . 1 70 70 ALA HB3 H 1 1.484 . . 1 . . . . . 70 ALA HB . 50530 1 72 . 1 . 1 70 70 ALA CB C 13 17.653 . . 1 . . . . . 70 ALA CB . 50530 1 73 . 1 . 1 72 72 ALA HB1 H 1 0.921 . . 1 . . . . . 72 ALA HB . 50530 1 74 . 1 . 1 72 72 ALA HB2 H 1 0.921 . . 1 . . . . . 72 ALA HB . 50530 1 75 . 1 . 1 72 72 ALA HB3 H 1 0.921 . . 1 . . . . . 72 ALA HB . 50530 1 76 . 1 . 1 72 72 ALA CB C 13 17.143 . . 1 . . . . . 72 ALA CB . 50530 1 77 . 1 . 1 73 73 MET HE1 H 1 1.841 . . 1 . . . . . 73 MET HE . 50530 1 78 . 1 . 1 73 73 MET HE2 H 1 1.841 . . 1 . . . . . 73 MET HE . 50530 1 79 . 1 . 1 73 73 MET HE3 H 1 1.841 . . 1 . . . . . 73 MET HE . 50530 1 80 . 1 . 1 73 73 MET CE C 13 16.863 . . 1 . . . . . 73 MET CE . 50530 1 81 . 1 . 1 74 74 LEU HD11 H 1 0.616 . . 1 . . . . . 74 LEU HD1 . 50530 1 82 . 1 . 1 74 74 LEU HD12 H 1 0.616 . . 1 . . . . . 74 LEU HD1 . 50530 1 83 . 1 . 1 74 74 LEU HD13 H 1 0.616 . . 1 . . . . . 74 LEU HD1 . 50530 1 84 . 1 . 1 74 74 LEU HD21 H 1 0.380 . . 1 . . . . . 74 LEU HD2 . 50530 1 85 . 1 . 1 74 74 LEU HD22 H 1 0.380 . . 1 . . . . . 74 LEU HD2 . 50530 1 86 . 1 . 1 74 74 LEU HD23 H 1 0.380 . . 1 . . . . . 74 LEU HD2 . 50530 1 87 . 1 . 1 74 74 LEU CD1 C 13 23.971 . . 1 . . . . . 74 LEU CD1 . 50530 1 88 . 1 . 1 74 74 LEU CD2 C 13 27.333 . . 1 . . . . . 74 LEU CD2 . 50530 1 89 . 1 . 1 76 76 LEU HD21 H 1 0.439 . . 1 . . . . . 76 LEU HD2 . 50530 1 90 . 1 . 1 76 76 LEU HD22 H 1 0.439 . . 1 . . . . . 76 LEU HD2 . 50530 1 91 . 1 . 1 76 76 LEU HD23 H 1 0.439 . . 1 . . . . . 76 LEU HD2 . 50530 1 92 . 1 . 1 76 76 LEU CD2 C 13 22.041 . . 1 . . . . . 76 LEU CD2 . 50530 1 93 . 1 . 1 80 80 ALA HB1 H 1 1.656 . . 1 . . . . . 80 ALA HB . 50530 1 94 . 1 . 1 80 80 ALA HB2 H 1 1.656 . . 1 . . . . . 80 ALA HB . 50530 1 95 . 1 . 1 80 80 ALA HB3 H 1 1.656 . . 1 . . . . . 80 ALA HB . 50530 1 96 . 1 . 1 80 80 ALA CB C 13 17.765 . . 1 . . . . . 80 ALA CB . 50530 1 97 . 1 . 1 86 86 ILE HG21 H 1 0.863 . . 1 . . . . . 86 ILE HG2 . 50530 1 98 . 1 . 1 86 86 ILE HG22 H 1 0.863 . . 1 . . . . . 86 ILE HG2 . 50530 1 99 . 1 . 1 86 86 ILE HG23 H 1 0.863 . . 1 . . . . . 86 ILE HG2 . 50530 1 100 . 1 . 1 86 86 ILE HD11 H 1 0.770 . . 1 . . . . . 86 ILE HD1 . 50530 1 101 . 1 . 1 86 86 ILE HD12 H 1 0.770 . . 1 . . . . . 86 ILE HD1 . 50530 1 102 . 1 . 1 86 86 ILE HD13 H 1 0.770 . . 1 . . . . . 86 ILE HD1 . 50530 1 103 . 1 . 1 86 86 ILE CG2 C 13 18.601 . . 1 . . . . . 86 ILE CG2 . 50530 1 104 . 1 . 1 86 86 ILE CD1 C 13 14.580 . . 1 . . . . . 86 ILE CD1 . 50530 1 105 . 1 . 1 87 87 LEU HD11 H 1 0.566 . . 1 . . . . . 87 LEU HD1 . 50530 1 106 . 1 . 1 87 87 LEU HD12 H 1 0.566 . . 1 . . . . . 87 LEU HD1 . 50530 1 107 . 1 . 1 87 87 LEU HD13 H 1 0.566 . . 1 . . . . . 87 LEU HD1 . 50530 1 108 . 1 . 1 87 87 LEU HD21 H 1 0.612 . . 1 . . . . . 87 LEU HD2 . 50530 1 109 . 1 . 1 87 87 LEU HD22 H 1 0.612 . . 1 . . . . . 87 LEU HD2 . 50530 1 110 . 1 . 1 87 87 LEU HD23 H 1 0.612 . . 1 . . . . . 87 LEU HD2 . 50530 1 111 . 1 . 1 87 87 LEU CD1 C 13 25.811 . . 1 . . . . . 87 LEU CD1 . 50530 1 112 . 1 . 1 87 87 LEU CD2 C 13 21.401 . . 1 . . . . . 87 LEU CD2 . 50530 1 113 . 1 . 1 90 90 LEU HD11 H 1 0.701 . . 1 . . . . . 90 LEU HD1 . 50530 1 114 . 1 . 1 90 90 LEU HD12 H 1 0.701 . . 1 . . . . . 90 LEU HD1 . 50530 1 115 . 1 . 1 90 90 LEU HD13 H 1 0.701 . . 1 . . . . . 90 LEU HD1 . 50530 1 116 . 1 . 1 90 90 LEU HD21 H 1 0.086 . . 1 . . . . . 90 LEU HD2 . 50530 1 117 . 1 . 1 90 90 LEU HD22 H 1 0.086 . . 1 . . . . . 90 LEU HD2 . 50530 1 118 . 1 . 1 90 90 LEU HD23 H 1 0.086 . . 1 . . . . . 90 LEU HD2 . 50530 1 119 . 1 . 1 90 90 LEU CD1 C 13 25.659 . . 1 . . . . . 90 LEU CD1 . 50530 1 120 . 1 . 1 90 90 LEU CD2 C 13 21.944 . . 1 . . . . . 90 LEU CD2 . 50530 1 121 . 1 . 1 94 94 LEU HD11 H 1 1.005 . . 1 . . . . . 94 LEU HD1 . 50530 1 122 . 1 . 1 94 94 LEU HD12 H 1 1.005 . . 1 . . . . . 94 LEU HD1 . 50530 1 123 . 1 . 1 94 94 LEU HD13 H 1 1.005 . . 1 . . . . . 94 LEU HD1 . 50530 1 124 . 1 . 1 94 94 LEU HD21 H 1 0.821 . . 1 . . . . . 94 LEU HD2 . 50530 1 125 . 1 . 1 94 94 LEU HD22 H 1 0.821 . . 1 . . . . . 94 LEU HD2 . 50530 1 126 . 1 . 1 94 94 LEU HD23 H 1 0.821 . . 1 . . . . . 94 LEU HD2 . 50530 1 127 . 1 . 1 94 94 LEU CD1 C 13 25.412 . . 1 . . . . . 94 LEU CD1 . 50530 1 128 . 1 . 1 94 94 LEU CD2 C 13 22.952 . . 1 . . . . . 94 LEU CD2 . 50530 1 129 . 1 . 1 97 97 ILE HG21 H 1 0.812 . . 1 . . . . . 97 ILE HG2 . 50530 1 130 . 1 . 1 97 97 ILE HG22 H 1 0.812 . . 1 . . . . . 97 ILE HG2 . 50530 1 131 . 1 . 1 97 97 ILE HG23 H 1 0.812 . . 1 . . . . . 97 ILE HG2 . 50530 1 132 . 1 . 1 97 97 ILE HD11 H 1 0.796 . . 1 . . . . . 97 ILE HD1 . 50530 1 133 . 1 . 1 97 97 ILE HD12 H 1 0.796 . . 1 . . . . . 97 ILE HD1 . 50530 1 134 . 1 . 1 97 97 ILE HD13 H 1 0.796 . . 1 . . . . . 97 ILE HD1 . 50530 1 135 . 1 . 1 97 97 ILE CG2 C 13 16.354 . . 1 . . . . . 97 ILE CG2 . 50530 1 136 . 1 . 1 97 97 ILE CD1 C 13 14.100 . . 1 . . . . . 97 ILE CD1 . 50530 1 137 . 1 . 1 100 100 ALA HB1 H 1 1.419 . . 1 . . . . . 100 ALA HB . 50530 1 138 . 1 . 1 100 100 ALA HB2 H 1 1.419 . . 1 . . . . . 100 ALA HB . 50530 1 139 . 1 . 1 100 100 ALA HB3 H 1 1.419 . . 1 . . . . . 100 ALA HB . 50530 1 140 . 1 . 1 100 100 ALA CB C 13 18.477 . . 1 . . . . . 100 ALA CB . 50530 1 141 . 1 . 1 102 102 ILE HG21 H 1 -0.059 . . 1 . . . . . 102 ILE HG2 . 50530 1 142 . 1 . 1 102 102 ILE HG22 H 1 -0.059 . . 1 . . . . . 102 ILE HG2 . 50530 1 143 . 1 . 1 102 102 ILE HG23 H 1 -0.059 . . 1 . . . . . 102 ILE HG2 . 50530 1 144 . 1 . 1 102 102 ILE HD11 H 1 0.211 . . 1 . . . . . 102 ILE HD1 . 50530 1 145 . 1 . 1 102 102 ILE HD12 H 1 0.211 . . 1 . . . . . 102 ILE HD1 . 50530 1 146 . 1 . 1 102 102 ILE HD13 H 1 0.211 . . 1 . . . . . 102 ILE HD1 . 50530 1 147 . 1 . 1 102 102 ILE CG2 C 13 15.677 . . 1 . . . . . 102 ILE CG2 . 50530 1 148 . 1 . 1 102 102 ILE CD1 C 13 14.531 . . 1 . . . . . 102 ILE CD1 . 50530 1 149 . 1 . 1 109 109 LEU HD11 H 1 0.751 . . 1 . . . . . 109 LEU HD1 . 50530 1 150 . 1 . 1 109 109 LEU HD12 H 1 0.751 . . 1 . . . . . 109 LEU HD1 . 50530 1 151 . 1 . 1 109 109 LEU HD13 H 1 0.751 . . 1 . . . . . 109 LEU HD1 . 50530 1 152 . 1 . 1 109 109 LEU HD21 H 1 0.782 . . 1 . . . . . 109 LEU HD2 . 50530 1 153 . 1 . 1 109 109 LEU HD22 H 1 0.782 . . 1 . . . . . 109 LEU HD2 . 50530 1 154 . 1 . 1 109 109 LEU HD23 H 1 0.782 . . 1 . . . . . 109 LEU HD2 . 50530 1 155 . 1 . 1 109 109 LEU CD1 C 13 23.705 . . 1 . . . . . 109 LEU CD1 . 50530 1 156 . 1 . 1 109 109 LEU CD2 C 13 25.789 . . 1 . . . . . 109 LEU CD2 . 50530 1 157 . 1 . 1 110 110 LEU HD21 H 1 0.835 . . 1 . . . . . 110 LEU HD2 . 50530 1 158 . 1 . 1 110 110 LEU HD22 H 1 0.835 . . 1 . . . . . 110 LEU HD2 . 50530 1 159 . 1 . 1 110 110 LEU HD23 H 1 0.835 . . 1 . . . . . 110 LEU HD2 . 50530 1 160 . 1 . 1 110 110 LEU CD2 C 13 22.779 . . 1 . . . . . 110 LEU CD2 . 50530 1 161 . 1 . 1 113 113 LEU HD11 H 1 0.648 . . 1 . . . . . 113 LEU HD1 . 50530 1 162 . 1 . 1 113 113 LEU HD12 H 1 0.648 . . 1 . . . . . 113 LEU HD1 . 50530 1 163 . 1 . 1 113 113 LEU HD13 H 1 0.648 . . 1 . . . . . 113 LEU HD1 . 50530 1 164 . 1 . 1 113 113 LEU HD21 H 1 0.728 . . 1 . . . . . 113 LEU HD2 . 50530 1 165 . 1 . 1 113 113 LEU HD22 H 1 0.728 . . 1 . . . . . 113 LEU HD2 . 50530 1 166 . 1 . 1 113 113 LEU HD23 H 1 0.728 . . 1 . . . . . 113 LEU HD2 . 50530 1 167 . 1 . 1 113 113 LEU CD1 C 13 25.190 . . 1 . . . . . 113 LEU CD1 . 50530 1 168 . 1 . 1 113 113 LEU CD2 C 13 22.504 . . 1 . . . . . 113 LEU CD2 . 50530 1 169 . 1 . 1 120 120 LEU HD11 H 1 0.830 . . 1 . . . . . 120 LEU HD1 . 50530 1 170 . 1 . 1 120 120 LEU HD12 H 1 0.830 . . 1 . . . . . 120 LEU HD1 . 50530 1 171 . 1 . 1 120 120 LEU HD13 H 1 0.830 . . 1 . . . . . 120 LEU HD1 . 50530 1 172 . 1 . 1 120 120 LEU HD21 H 1 0.832 . . 1 . . . . . 120 LEU HD2 . 50530 1 173 . 1 . 1 120 120 LEU HD22 H 1 0.832 . . 1 . . . . . 120 LEU HD2 . 50530 1 174 . 1 . 1 120 120 LEU HD23 H 1 0.832 . . 1 . . . . . 120 LEU HD2 . 50530 1 175 . 1 . 1 120 120 LEU CD1 C 13 25.266 . . 1 . . . . . 120 LEU CD1 . 50530 1 176 . 1 . 1 120 120 LEU CD2 C 13 24.175 . . 1 . . . . . 120 LEU CD2 . 50530 1 177 . 1 . 1 122 122 LEU HD11 H 1 0.996 . . 1 . . . . . 122 LEU HD1 . 50530 1 178 . 1 . 1 122 122 LEU HD12 H 1 0.996 . . 1 . . . . . 122 LEU HD1 . 50530 1 179 . 1 . 1 122 122 LEU HD13 H 1 0.996 . . 1 . . . . . 122 LEU HD1 . 50530 1 180 . 1 . 1 122 122 LEU HD21 H 1 0.916 . . 1 . . . . . 122 LEU HD2 . 50530 1 181 . 1 . 1 122 122 LEU HD22 H 1 0.916 . . 1 . . . . . 122 LEU HD2 . 50530 1 182 . 1 . 1 122 122 LEU HD23 H 1 0.916 . . 1 . . . . . 122 LEU HD2 . 50530 1 183 . 1 . 1 122 122 LEU CD1 C 13 26.268 . . 1 . . . . . 122 LEU CD1 . 50530 1 184 . 1 . 1 122 122 LEU CD2 C 13 25.860 . . 1 . . . . . 122 LEU CD2 . 50530 1 185 . 1 . 1 128 128 LEU HD11 H 1 0.863 . . 1 . . . . . 128 LEU HD1 . 50530 1 186 . 1 . 1 128 128 LEU HD12 H 1 0.863 . . 1 . . . . . 128 LEU HD1 . 50530 1 187 . 1 . 1 128 128 LEU HD13 H 1 0.863 . . 1 . . . . . 128 LEU HD1 . 50530 1 188 . 1 . 1 128 128 LEU HD21 H 1 0.998 . . 1 . . . . . 128 LEU HD2 . 50530 1 189 . 1 . 1 128 128 LEU HD22 H 1 0.998 . . 1 . . . . . 128 LEU HD2 . 50530 1 190 . 1 . 1 128 128 LEU HD23 H 1 0.998 . . 1 . . . . . 128 LEU HD2 . 50530 1 191 . 1 . 1 128 128 LEU CD1 C 13 25.965 . . 1 . . . . . 128 LEU CD1 . 50530 1 192 . 1 . 1 128 128 LEU CD2 C 13 25.692 . . 1 . . . . . 128 LEU CD2 . 50530 1 193 . 1 . 1 130 130 LEU HD11 H 1 0.605 . . 1 . . . . . 130 LEU HD1 . 50530 1 194 . 1 . 1 130 130 LEU HD12 H 1 0.605 . . 1 . . . . . 130 LEU HD1 . 50530 1 195 . 1 . 1 130 130 LEU HD13 H 1 0.605 . . 1 . . . . . 130 LEU HD1 . 50530 1 196 . 1 . 1 130 130 LEU HD21 H 1 0.269 . . 1 . . . . . 130 LEU HD2 . 50530 1 197 . 1 . 1 130 130 LEU HD22 H 1 0.269 . . 1 . . . . . 130 LEU HD2 . 50530 1 198 . 1 . 1 130 130 LEU HD23 H 1 0.269 . . 1 . . . . . 130 LEU HD2 . 50530 1 199 . 1 . 1 130 130 LEU CD1 C 13 25.244 . . 1 . . . . . 130 LEU CD1 . 50530 1 200 . 1 . 1 130 130 LEU CD2 C 13 25.408 . . 1 . . . . . 130 LEU CD2 . 50530 1 201 . 1 . 1 134 134 LEU HD11 H 1 0.937 . . 1 . . . . . 134 LEU HD1 . 50530 1 202 . 1 . 1 134 134 LEU HD12 H 1 0.937 . . 1 . . . . . 134 LEU HD1 . 50530 1 203 . 1 . 1 134 134 LEU HD13 H 1 0.937 . . 1 . . . . . 134 LEU HD1 . 50530 1 204 . 1 . 1 134 134 LEU HD21 H 1 0.828 . . 1 . . . . . 134 LEU HD2 . 50530 1 205 . 1 . 1 134 134 LEU HD22 H 1 0.828 . . 1 . . . . . 134 LEU HD2 . 50530 1 206 . 1 . 1 134 134 LEU HD23 H 1 0.828 . . 1 . . . . . 134 LEU HD2 . 50530 1 207 . 1 . 1 134 134 LEU CD1 C 13 26.879 . . 1 . . . . . 134 LEU CD1 . 50530 1 208 . 1 . 1 134 134 LEU CD2 C 13 23.348 . . 1 . . . . . 134 LEU CD2 . 50530 1 209 . 1 . 1 136 136 LEU HD11 H 1 0.806 . . 1 . . . . . 136 LEU HD1 . 50530 1 210 . 1 . 1 136 136 LEU HD12 H 1 0.806 . . 1 . . . . . 136 LEU HD1 . 50530 1 211 . 1 . 1 136 136 LEU HD13 H 1 0.806 . . 1 . . . . . 136 LEU HD1 . 50530 1 212 . 1 . 1 136 136 LEU HD21 H 1 0.630 . . 1 . . . . . 136 LEU HD2 . 50530 1 213 . 1 . 1 136 136 LEU HD22 H 1 0.630 . . 1 . . . . . 136 LEU HD2 . 50530 1 214 . 1 . 1 136 136 LEU HD23 H 1 0.630 . . 1 . . . . . 136 LEU HD2 . 50530 1 215 . 1 . 1 136 136 LEU CD1 C 13 25.973 . . 1 . . . . . 136 LEU CD1 . 50530 1 216 . 1 . 1 136 136 LEU CD2 C 13 23.937 . . 1 . . . . . 136 LEU CD2 . 50530 1 217 . 1 . 1 137 137 VAL HG11 H 1 1.066 . . 1 . . . . . 137 VAL HG1 . 50530 1 218 . 1 . 1 137 137 VAL HG12 H 1 1.066 . . 1 . . . . . 137 VAL HG1 . 50530 1 219 . 1 . 1 137 137 VAL HG13 H 1 1.066 . . 1 . . . . . 137 VAL HG1 . 50530 1 220 . 1 . 1 137 137 VAL HG21 H 1 0.802 . . 1 . . . . . 137 VAL HG2 . 50530 1 221 . 1 . 1 137 137 VAL HG22 H 1 0.802 . . 1 . . . . . 137 VAL HG2 . 50530 1 222 . 1 . 1 137 137 VAL HG23 H 1 0.802 . . 1 . . . . . 137 VAL HG2 . 50530 1 223 . 1 . 1 137 137 VAL CG1 C 13 22.318 . . 1 . . . . . 137 VAL CG1 . 50530 1 224 . 1 . 1 137 137 VAL CG2 C 13 21.661 . . 1 . . . . . 137 VAL CG2 . 50530 1 225 . 1 . 1 141 141 LEU HD21 H 1 0.753 . . 1 . . . . . 141 LEU HD2 . 50530 1 226 . 1 . 1 141 141 LEU HD22 H 1 0.753 . . 1 . . . . . 141 LEU HD2 . 50530 1 227 . 1 . 1 141 141 LEU HD23 H 1 0.753 . . 1 . . . . . 141 LEU HD2 . 50530 1 228 . 1 . 1 141 141 LEU CD2 C 13 22.452 . . 1 . . . . . 141 LEU CD2 . 50530 1 229 . 1 . 1 144 144 VAL HG11 H 1 0.271 . . 1 . . . . . 144 VAL HG1 . 50530 1 230 . 1 . 1 144 144 VAL HG12 H 1 0.271 . . 1 . . . . . 144 VAL HG1 . 50530 1 231 . 1 . 1 144 144 VAL HG13 H 1 0.271 . . 1 . . . . . 144 VAL HG1 . 50530 1 232 . 1 . 1 144 144 VAL HG21 H 1 0.251 . . 1 . . . . . 144 VAL HG2 . 50530 1 233 . 1 . 1 144 144 VAL HG22 H 1 0.251 . . 1 . . . . . 144 VAL HG2 . 50530 1 234 . 1 . 1 144 144 VAL HG23 H 1 0.251 . . 1 . . . . . 144 VAL HG2 . 50530 1 235 . 1 . 1 144 144 VAL CG1 C 13 21.965 . . 1 . . . . . 144 VAL CG1 . 50530 1 236 . 1 . 1 144 144 VAL CG2 C 13 19.680 . . 1 . . . . . 144 VAL CG2 . 50530 1 237 . 1 . 1 147 147 LEU HD11 H 1 0.709 . . 1 . . . . . 147 LEU HD1 . 50530 1 238 . 1 . 1 147 147 LEU HD12 H 1 0.709 . . 1 . . . . . 147 LEU HD1 . 50530 1 239 . 1 . 1 147 147 LEU HD13 H 1 0.709 . . 1 . . . . . 147 LEU HD1 . 50530 1 240 . 1 . 1 147 147 LEU HD21 H 1 0.658 . . 1 . . . . . 147 LEU HD2 . 50530 1 241 . 1 . 1 147 147 LEU HD22 H 1 0.658 . . 1 . . . . . 147 LEU HD2 . 50530 1 242 . 1 . 1 147 147 LEU HD23 H 1 0.658 . . 1 . . . . . 147 LEU HD2 . 50530 1 243 . 1 . 1 147 147 LEU CD1 C 13 25.195 . . 1 . . . . . 147 LEU CD1 . 50530 1 244 . 1 . 1 147 147 LEU CD2 C 13 22.340 . . 1 . . . . . 147 LEU CD2 . 50530 1 245 . 1 . 1 152 152 ALA HB1 H 1 0.986 . . 1 . . . . . 152 ALA HB . 50530 1 246 . 1 . 1 152 152 ALA HB2 H 1 0.986 . . 1 . . . . . 152 ALA HB . 50530 1 247 . 1 . 1 152 152 ALA HB3 H 1 0.986 . . 1 . . . . . 152 ALA HB . 50530 1 248 . 1 . 1 152 152 ALA CB C 13 21.448 . . 1 . . . . . 152 ALA CB . 50530 1 249 . 1 . 1 155 155 VAL HG11 H 1 0.356 . . 1 . . . . . 155 VAL HG1 . 50530 1 250 . 1 . 1 155 155 VAL HG12 H 1 0.356 . . 1 . . . . . 155 VAL HG1 . 50530 1 251 . 1 . 1 155 155 VAL HG13 H 1 0.356 . . 1 . . . . . 155 VAL HG1 . 50530 1 252 . 1 . 1 155 155 VAL HG21 H 1 0.129 . . 1 . . . . . 155 VAL HG2 . 50530 1 253 . 1 . 1 155 155 VAL HG22 H 1 0.129 . . 1 . . . . . 155 VAL HG2 . 50530 1 254 . 1 . 1 155 155 VAL HG23 H 1 0.129 . . 1 . . . . . 155 VAL HG2 . 50530 1 255 . 1 . 1 155 155 VAL CG1 C 13 21.867 . . 1 . . . . . 155 VAL CG1 . 50530 1 256 . 1 . 1 155 155 VAL CG2 C 13 20.013 . . 1 . . . . . 155 VAL CG2 . 50530 1 257 . 1 . 1 163 163 ALA HB1 H 1 1.182 . . 1 . . . . . 163 ALA HB . 50530 1 258 . 1 . 1 163 163 ALA HB2 H 1 1.182 . . 1 . . . . . 163 ALA HB . 50530 1 259 . 1 . 1 163 163 ALA HB3 H 1 1.182 . . 1 . . . . . 163 ALA HB . 50530 1 260 . 1 . 1 163 163 ALA CB C 13 18.536 . . 1 . . . . . 163 ALA CB . 50530 1 261 . 1 . 1 167 167 ILE HG21 H 1 0.419 . . 1 . . . . . 167 ILE HG2 . 50530 1 262 . 1 . 1 167 167 ILE HG22 H 1 0.419 . . 1 . . . . . 167 ILE HG2 . 50530 1 263 . 1 . 1 167 167 ILE HG23 H 1 0.419 . . 1 . . . . . 167 ILE HG2 . 50530 1 264 . 1 . 1 167 167 ILE HD11 H 1 0.426 . . 1 . . . . . 167 ILE HD1 . 50530 1 265 . 1 . 1 167 167 ILE HD12 H 1 0.426 . . 1 . . . . . 167 ILE HD1 . 50530 1 266 . 1 . 1 167 167 ILE HD13 H 1 0.426 . . 1 . . . . . 167 ILE HD1 . 50530 1 267 . 1 . 1 167 167 ILE CG2 C 13 16.790 . . 1 . . . . . 167 ILE CG2 . 50530 1 268 . 1 . 1 167 167 ILE CD1 C 13 13.508 . . 1 . . . . . 167 ILE CD1 . 50530 1 269 . 1 . 1 171 171 VAL HG11 H 1 0.385 . . 1 . . . . . 171 VAL HG1 . 50530 1 270 . 1 . 1 171 171 VAL HG12 H 1 0.385 . . 1 . . . . . 171 VAL HG1 . 50530 1 271 . 1 . 1 171 171 VAL HG13 H 1 0.385 . . 1 . . . . . 171 VAL HG1 . 50530 1 272 . 1 . 1 171 171 VAL HG21 H 1 1.072 . . 1 . . . . . 171 VAL HG2 . 50530 1 273 . 1 . 1 171 171 VAL HG22 H 1 1.072 . . 1 . . . . . 171 VAL HG2 . 50530 1 274 . 1 . 1 171 171 VAL HG23 H 1 1.072 . . 1 . . . . . 171 VAL HG2 . 50530 1 275 . 1 . 1 171 171 VAL CG1 C 13 21.160 . . 1 . . . . . 171 VAL CG1 . 50530 1 276 . 1 . 1 171 171 VAL CG2 C 13 23.262 . . 1 . . . . . 171 VAL CG2 . 50530 1 277 . 1 . 1 179 179 ILE HG21 H 1 0.605 . . 1 . . . . . 179 ILE HG2 . 50530 1 278 . 1 . 1 179 179 ILE HG22 H 1 0.605 . . 1 . . . . . 179 ILE HG2 . 50530 1 279 . 1 . 1 179 179 ILE HG23 H 1 0.605 . . 1 . . . . . 179 ILE HG2 . 50530 1 280 . 1 . 1 179 179 ILE HD11 H 1 0.861 . . 1 . . . . . 179 ILE HD1 . 50530 1 281 . 1 . 1 179 179 ILE HD12 H 1 0.861 . . 1 . . . . . 179 ILE HD1 . 50530 1 282 . 1 . 1 179 179 ILE HD13 H 1 0.861 . . 1 . . . . . 179 ILE HD1 . 50530 1 283 . 1 . 1 179 179 ILE CG2 C 13 18.396 . . 1 . . . . . 179 ILE CG2 . 50530 1 284 . 1 . 1 179 179 ILE CD1 C 13 13.122 . . 1 . . . . . 179 ILE CD1 . 50530 1 285 . 1 . 1 180 180 VAL HG11 H 1 0.646 . . 1 . . . . . 180 VAL HG1 . 50530 1 286 . 1 . 1 180 180 VAL HG12 H 1 0.646 . . 1 . . . . . 180 VAL HG1 . 50530 1 287 . 1 . 1 180 180 VAL HG13 H 1 0.646 . . 1 . . . . . 180 VAL HG1 . 50530 1 288 . 1 . 1 180 180 VAL HG21 H 1 0.624 . . 1 . . . . . 180 VAL HG2 . 50530 1 289 . 1 . 1 180 180 VAL HG22 H 1 0.624 . . 1 . . . . . 180 VAL HG2 . 50530 1 290 . 1 . 1 180 180 VAL HG23 H 1 0.624 . . 1 . . . . . 180 VAL HG2 . 50530 1 291 . 1 . 1 180 180 VAL CG1 C 13 21.349 . . 1 . . . . . 180 VAL CG1 . 50530 1 292 . 1 . 1 180 180 VAL CG2 C 13 19.441 . . 1 . . . . . 180 VAL CG2 . 50530 1 293 . 1 . 1 182 182 LEU HD11 H 1 0.954 . . 1 . . . . . 182 LEU HD1 . 50530 1 294 . 1 . 1 182 182 LEU HD12 H 1 0.954 . . 1 . . . . . 182 LEU HD1 . 50530 1 295 . 1 . 1 182 182 LEU HD13 H 1 0.954 . . 1 . . . . . 182 LEU HD1 . 50530 1 296 . 1 . 1 182 182 LEU HD21 H 1 0.913 . . 1 . . . . . 182 LEU HD2 . 50530 1 297 . 1 . 1 182 182 LEU HD22 H 1 0.913 . . 1 . . . . . 182 LEU HD2 . 50530 1 298 . 1 . 1 182 182 LEU HD23 H 1 0.913 . . 1 . . . . . 182 LEU HD2 . 50530 1 299 . 1 . 1 182 182 LEU CD1 C 13 26.548 . . 1 . . . . . 182 LEU CD1 . 50530 1 300 . 1 . 1 182 182 LEU CD2 C 13 27.051 . . 1 . . . . . 182 LEU CD2 . 50530 1 301 . 1 . 1 183 183 VAL HG11 H 1 1.095 . . 1 . . . . . 183 VAL HG1 . 50530 1 302 . 1 . 1 183 183 VAL HG12 H 1 1.095 . . 1 . . . . . 183 VAL HG1 . 50530 1 303 . 1 . 1 183 183 VAL HG13 H 1 1.095 . . 1 . . . . . 183 VAL HG1 . 50530 1 304 . 1 . 1 183 183 VAL HG21 H 1 1.090 . . 1 . . . . . 183 VAL HG2 . 50530 1 305 . 1 . 1 183 183 VAL HG22 H 1 1.090 . . 1 . . . . . 183 VAL HG2 . 50530 1 306 . 1 . 1 183 183 VAL HG23 H 1 1.090 . . 1 . . . . . 183 VAL HG2 . 50530 1 307 . 1 . 1 183 183 VAL CG1 C 13 21.427 . . 1 . . . . . 183 VAL CG1 . 50530 1 308 . 1 . 1 183 183 VAL CG2 C 13 21.200 . . 1 . . . . . 183 VAL CG2 . 50530 1 309 . 1 . 1 186 186 LEU HD11 H 1 0.936 . . 1 . . . . . 186 LEU HD1 . 50530 1 310 . 1 . 1 186 186 LEU HD12 H 1 0.936 . . 1 . . . . . 186 LEU HD1 . 50530 1 311 . 1 . 1 186 186 LEU HD13 H 1 0.936 . . 1 . . . . . 186 LEU HD1 . 50530 1 312 . 1 . 1 186 186 LEU HD21 H 1 0.884 . . 1 . . . . . 186 LEU HD2 . 50530 1 313 . 1 . 1 186 186 LEU HD22 H 1 0.884 . . 1 . . . . . 186 LEU HD2 . 50530 1 314 . 1 . 1 186 186 LEU HD23 H 1 0.884 . . 1 . . . . . 186 LEU HD2 . 50530 1 315 . 1 . 1 186 186 LEU CD1 C 13 25.849 . . 1 . . . . . 186 LEU CD1 . 50530 1 316 . 1 . 1 186 186 LEU CD2 C 13 24.949 . . 1 . . . . . 186 LEU CD2 . 50530 1 317 . 1 . 1 191 191 VAL HG11 H 1 1.011 . . 1 . . . . . 191 VAL HG1 . 50530 1 318 . 1 . 1 191 191 VAL HG12 H 1 1.011 . . 1 . . . . . 191 VAL HG1 . 50530 1 319 . 1 . 1 191 191 VAL HG13 H 1 1.011 . . 1 . . . . . 191 VAL HG1 . 50530 1 320 . 1 . 1 191 191 VAL HG21 H 1 1.084 . . 1 . . . . . 191 VAL HG2 . 50530 1 321 . 1 . 1 191 191 VAL HG22 H 1 1.084 . . 1 . . . . . 191 VAL HG2 . 50530 1 322 . 1 . 1 191 191 VAL HG23 H 1 1.084 . . 1 . . . . . 191 VAL HG2 . 50530 1 323 . 1 . 1 191 191 VAL CG1 C 13 22.057 . . 1 . . . . . 191 VAL CG1 . 50530 1 324 . 1 . 1 191 191 VAL CG2 C 13 19.645 . . 1 . . . . . 191 VAL CG2 . 50530 1 325 . 1 . 1 193 193 ALA HB1 H 1 1.314 . . 1 . . . . . 193 ALA HB . 50530 1 326 . 1 . 1 193 193 ALA HB2 H 1 1.314 . . 1 . . . . . 193 ALA HB . 50530 1 327 . 1 . 1 193 193 ALA HB3 H 1 1.314 . . 1 . . . . . 193 ALA HB . 50530 1 328 . 1 . 1 193 193 ALA CB C 13 22.266 . . 1 . . . . . 193 ALA CB . 50530 1 329 . 1 . 1 194 194 LEU HD11 H 1 0.677 . . 1 . . . . . 194 LEU HD1 . 50530 1 330 . 1 . 1 194 194 LEU HD12 H 1 0.677 . . 1 . . . . . 194 LEU HD1 . 50530 1 331 . 1 . 1 194 194 LEU HD13 H 1 0.677 . . 1 . . . . . 194 LEU HD1 . 50530 1 332 . 1 . 1 194 194 LEU HD21 H 1 0.583 . . 1 . . . . . 194 LEU HD2 . 50530 1 333 . 1 . 1 194 194 LEU HD22 H 1 0.583 . . 1 . . . . . 194 LEU HD2 . 50530 1 334 . 1 . 1 194 194 LEU HD23 H 1 0.583 . . 1 . . . . . 194 LEU HD2 . 50530 1 335 . 1 . 1 194 194 LEU CD1 C 13 25.155 . . 1 . . . . . 194 LEU CD1 . 50530 1 336 . 1 . 1 194 194 LEU CD2 C 13 25.664 . . 1 . . . . . 194 LEU CD2 . 50530 1 337 . 1 . 1 195 195 VAL HG11 H 1 0.974 . . 1 . . . . . 195 VAL HG1 . 50530 1 338 . 1 . 1 195 195 VAL HG12 H 1 0.974 . . 1 . . . . . 195 VAL HG1 . 50530 1 339 . 1 . 1 195 195 VAL HG13 H 1 0.974 . . 1 . . . . . 195 VAL HG1 . 50530 1 340 . 1 . 1 195 195 VAL HG21 H 1 1.210 . . 1 . . . . . 195 VAL HG2 . 50530 1 341 . 1 . 1 195 195 VAL HG22 H 1 1.210 . . 1 . . . . . 195 VAL HG2 . 50530 1 342 . 1 . 1 195 195 VAL HG23 H 1 1.210 . . 1 . . . . . 195 VAL HG2 . 50530 1 343 . 1 . 1 195 195 VAL CG1 C 13 21.792 . . 1 . . . . . 195 VAL CG1 . 50530 1 344 . 1 . 1 195 195 VAL CG2 C 13 19.713 . . 1 . . . . . 195 VAL CG2 . 50530 1 345 . 1 . 1 198 198 ILE HG21 H 1 1.413 . . 1 . . . . . 198 ILE HG2 . 50530 1 346 . 1 . 1 198 198 ILE HG22 H 1 1.413 . . 1 . . . . . 198 ILE HG2 . 50530 1 347 . 1 . 1 198 198 ILE HG23 H 1 1.413 . . 1 . . . . . 198 ILE HG2 . 50530 1 348 . 1 . 1 198 198 ILE HD11 H 1 0.798 . . 1 . . . . . 198 ILE HD1 . 50530 1 349 . 1 . 1 198 198 ILE HD12 H 1 0.798 . . 1 . . . . . 198 ILE HD1 . 50530 1 350 . 1 . 1 198 198 ILE HD13 H 1 0.798 . . 1 . . . . . 198 ILE HD1 . 50530 1 351 . 1 . 1 198 198 ILE CG2 C 13 16.800 . . 1 . . . . . 198 ILE CG2 . 50530 1 352 . 1 . 1 198 198 ILE CD1 C 13 14.601 . . 1 . . . . . 198 ILE CD1 . 50530 1 353 . 1 . 1 210 210 VAL HG11 H 1 0.948 . . 1 . . . . . 210 VAL HG1 . 50530 1 354 . 1 . 1 210 210 VAL HG12 H 1 0.948 . . 1 . . . . . 210 VAL HG1 . 50530 1 355 . 1 . 1 210 210 VAL HG13 H 1 0.948 . . 1 . . . . . 210 VAL HG1 . 50530 1 356 . 1 . 1 210 210 VAL HG21 H 1 1.016 . . 1 . . . . . 210 VAL HG2 . 50530 1 357 . 1 . 1 210 210 VAL HG22 H 1 1.016 . . 1 . . . . . 210 VAL HG2 . 50530 1 358 . 1 . 1 210 210 VAL HG23 H 1 1.016 . . 1 . . . . . 210 VAL HG2 . 50530 1 359 . 1 . 1 210 210 VAL CG1 C 13 20.991 . . 1 . . . . . 210 VAL CG1 . 50530 1 360 . 1 . 1 210 210 VAL CG2 C 13 21.880 . . 1 . . . . . 210 VAL CG2 . 50530 1 361 . 1 . 1 220 220 VAL HG11 H 1 1.093 . . 1 . . . . . 220 VAL HG1 . 50530 1 362 . 1 . 1 220 220 VAL HG12 H 1 1.093 . . 1 . . . . . 220 VAL HG1 . 50530 1 363 . 1 . 1 220 220 VAL HG13 H 1 1.093 . . 1 . . . . . 220 VAL HG1 . 50530 1 364 . 1 . 1 220 220 VAL HG21 H 1 1.306 . . 1 . . . . . 220 VAL HG2 . 50530 1 365 . 1 . 1 220 220 VAL HG22 H 1 1.306 . . 1 . . . . . 220 VAL HG2 . 50530 1 366 . 1 . 1 220 220 VAL HG23 H 1 1.306 . . 1 . . . . . 220 VAL HG2 . 50530 1 367 . 1 . 1 220 220 VAL CG1 C 13 20.068 . . 1 . . . . . 220 VAL CG1 . 50530 1 368 . 1 . 1 220 220 VAL CG2 C 13 22.169 . . 1 . . . . . 220 VAL CG2 . 50530 1 369 . 1 . 1 223 223 VAL HG11 H 1 0.915 . . 1 . . . . . 223 VAL HG1 . 50530 1 370 . 1 . 1 223 223 VAL HG12 H 1 0.915 . . 1 . . . . . 223 VAL HG1 . 50530 1 371 . 1 . 1 223 223 VAL HG13 H 1 0.915 . . 1 . . . . . 223 VAL HG1 . 50530 1 372 . 1 . 1 223 223 VAL HG21 H 1 0.864 . . 1 . . . . . 223 VAL HG2 . 50530 1 373 . 1 . 1 223 223 VAL HG22 H 1 0.864 . . 1 . . . . . 223 VAL HG2 . 50530 1 374 . 1 . 1 223 223 VAL HG23 H 1 0.864 . . 1 . . . . . 223 VAL HG2 . 50530 1 375 . 1 . 1 223 223 VAL CG1 C 13 21.548 . . 1 . . . . . 223 VAL CG1 . 50530 1 376 . 1 . 1 223 223 VAL CG2 C 13 19.385 . . 1 . . . . . 223 VAL CG2 . 50530 1 377 . 1 . 1 226 226 VAL HG11 H 1 0.895 . . 1 . . . . . 226 VAL HG1 . 50530 1 378 . 1 . 1 226 226 VAL HG12 H 1 0.895 . . 1 . . . . . 226 VAL HG1 . 50530 1 379 . 1 . 1 226 226 VAL HG13 H 1 0.895 . . 1 . . . . . 226 VAL HG1 . 50530 1 380 . 1 . 1 226 226 VAL HG21 H 1 0.847 . . 1 . . . . . 226 VAL HG2 . 50530 1 381 . 1 . 1 226 226 VAL HG22 H 1 0.847 . . 1 . . . . . 226 VAL HG2 . 50530 1 382 . 1 . 1 226 226 VAL HG23 H 1 0.847 . . 1 . . . . . 226 VAL HG2 . 50530 1 383 . 1 . 1 226 226 VAL CG1 C 13 21.532 . . 1 . . . . . 226 VAL CG1 . 50530 1 384 . 1 . 1 226 226 VAL CG2 C 13 18.974 . . 1 . . . . . 226 VAL CG2 . 50530 1 385 . 1 . 1 228 228 VAL HG11 H 1 0.821 . . 1 . . . . . 228 VAL HG1 . 50530 1 386 . 1 . 1 228 228 VAL HG12 H 1 0.821 . . 1 . . . . . 228 VAL HG1 . 50530 1 387 . 1 . 1 228 228 VAL HG13 H 1 0.821 . . 1 . . . . . 228 VAL HG1 . 50530 1 388 . 1 . 1 228 228 VAL HG21 H 1 0.902 . . 1 . . . . . 228 VAL HG2 . 50530 1 389 . 1 . 1 228 228 VAL HG22 H 1 0.902 . . 1 . . . . . 228 VAL HG2 . 50530 1 390 . 1 . 1 228 228 VAL HG23 H 1 0.902 . . 1 . . . . . 228 VAL HG2 . 50530 1 391 . 1 . 1 228 228 VAL CG1 C 13 21.661 . . 1 . . . . . 228 VAL CG1 . 50530 1 392 . 1 . 1 228 228 VAL CG2 C 13 21.041 . . 1 . . . . . 228 VAL CG2 . 50530 1 393 . 1 . 1 230 230 MET HE1 H 1 1.950 . . 1 . . . . . 230 MET HE . 50530 1 394 . 1 . 1 230 230 MET HE2 H 1 1.950 . . 1 . . . . . 230 MET HE . 50530 1 395 . 1 . 1 230 230 MET HE3 H 1 1.950 . . 1 . . . . . 230 MET HE . 50530 1 396 . 1 . 1 230 230 MET CE C 13 16.979 . . 1 . . . . . 230 MET CE . 50530 1 397 . 1 . 1 231 231 MET HE1 H 1 1.056 . . 1 . . . . . 231 MET HE . 50530 1 398 . 1 . 1 231 231 MET HE2 H 1 1.056 . . 1 . . . . . 231 MET HE . 50530 1 399 . 1 . 1 231 231 MET HE3 H 1 1.056 . . 1 . . . . . 231 MET HE . 50530 1 400 . 1 . 1 231 231 MET CE C 13 15.210 . . 1 . . . . . 231 MET CE . 50530 1 401 . 1 . 1 234 234 LEU HD11 H 1 0.873 . . 1 . . . . . 234 LEU HD1 . 50530 1 402 . 1 . 1 234 234 LEU HD12 H 1 0.873 . . 1 . . . . . 234 LEU HD1 . 50530 1 403 . 1 . 1 234 234 LEU HD13 H 1 0.873 . . 1 . . . . . 234 LEU HD1 . 50530 1 404 . 1 . 1 234 234 LEU HD21 H 1 0.882 . . 1 . . . . . 234 LEU HD2 . 50530 1 405 . 1 . 1 234 234 LEU HD22 H 1 0.882 . . 1 . . . . . 234 LEU HD2 . 50530 1 406 . 1 . 1 234 234 LEU HD23 H 1 0.882 . . 1 . . . . . 234 LEU HD2 . 50530 1 407 . 1 . 1 234 234 LEU CD1 C 13 24.291 . . 1 . . . . . 234 LEU CD1 . 50530 1 408 . 1 . 1 234 234 LEU CD2 C 13 25.265 . . 1 . . . . . 234 LEU CD2 . 50530 1 409 . 1 . 1 236 236 MET HE1 H 1 1.920 . . 1 . . . . . 236 MET HE . 50530 1 410 . 1 . 1 236 236 MET HE2 H 1 1.920 . . 1 . . . . . 236 MET HE . 50530 1 411 . 1 . 1 236 236 MET HE3 H 1 1.920 . . 1 . . . . . 236 MET HE . 50530 1 412 . 1 . 1 236 236 MET CE C 13 16.559 . . 1 . . . . . 236 MET CE . 50530 1 413 . 1 . 1 239 239 ILE HG21 H 1 0.909 . . 1 . . . . . 239 ILE HG2 . 50530 1 414 . 1 . 1 239 239 ILE HG22 H 1 0.909 . . 1 . . . . . 239 ILE HG2 . 50530 1 415 . 1 . 1 239 239 ILE HG23 H 1 0.909 . . 1 . . . . . 239 ILE HG2 . 50530 1 416 . 1 . 1 239 239 ILE HD11 H 1 0.557 . . 1 . . . . . 239 ILE HD1 . 50530 1 417 . 1 . 1 239 239 ILE HD12 H 1 0.557 . . 1 . . . . . 239 ILE HD1 . 50530 1 418 . 1 . 1 239 239 ILE HD13 H 1 0.557 . . 1 . . . . . 239 ILE HD1 . 50530 1 419 . 1 . 1 239 239 ILE CG2 C 13 16.335 . . 1 . . . . . 239 ILE CG2 . 50530 1 420 . 1 . 1 239 239 ILE CD1 C 13 14.586 . . 1 . . . . . 239 ILE CD1 . 50530 1 421 . 1 . 1 245 245 LEU HD21 H 1 0.947 . . 1 . . . . . 245 LEU HD2 . 50530 1 422 . 1 . 1 245 245 LEU HD22 H 1 0.947 . . 1 . . . . . 245 LEU HD2 . 50530 1 423 . 1 . 1 245 245 LEU HD23 H 1 0.947 . . 1 . . . . . 245 LEU HD2 . 50530 1 424 . 1 . 1 245 245 LEU CD2 C 13 26.431 . . 1 . . . . . 245 LEU CD2 . 50530 1 425 . 1 . 1 249 249 VAL HG11 H 1 -0.345 . . 1 . . . . . 249 VAL HG1 . 50530 1 426 . 1 . 1 249 249 VAL HG12 H 1 -0.345 . . 1 . . . . . 249 VAL HG1 . 50530 1 427 . 1 . 1 249 249 VAL HG13 H 1 -0.345 . . 1 . . . . . 249 VAL HG1 . 50530 1 428 . 1 . 1 249 249 VAL HG21 H 1 0.539 . . 1 . . . . . 249 VAL HG2 . 50530 1 429 . 1 . 1 249 249 VAL HG22 H 1 0.539 . . 1 . . . . . 249 VAL HG2 . 50530 1 430 . 1 . 1 249 249 VAL HG23 H 1 0.539 . . 1 . . . . . 249 VAL HG2 . 50530 1 431 . 1 . 1 249 249 VAL CG1 C 13 19.518 . . 1 . . . . . 249 VAL CG1 . 50530 1 432 . 1 . 1 249 249 VAL CG2 C 13 20.049 . . 1 . . . . . 249 VAL CG2 . 50530 1 433 . 1 . 1 250 250 LEU HD11 H 1 0.729 . . 1 . . . . . 250 LEU HD1 . 50530 1 434 . 1 . 1 250 250 LEU HD12 H 1 0.729 . . 1 . . . . . 250 LEU HD1 . 50530 1 435 . 1 . 1 250 250 LEU HD13 H 1 0.729 . . 1 . . . . . 250 LEU HD1 . 50530 1 436 . 1 . 1 250 250 LEU HD21 H 1 0.283 . . 1 . . . . . 250 LEU HD2 . 50530 1 437 . 1 . 1 250 250 LEU HD22 H 1 0.283 . . 1 . . . . . 250 LEU HD2 . 50530 1 438 . 1 . 1 250 250 LEU HD23 H 1 0.283 . . 1 . . . . . 250 LEU HD2 . 50530 1 439 . 1 . 1 250 250 LEU CD1 C 13 22.980 . . 1 . . . . . 250 LEU CD1 . 50530 1 440 . 1 . 1 250 250 LEU CD2 C 13 27.229 . . 1 . . . . . 250 LEU CD2 . 50530 1 441 . 1 . 1 251 251 LEU HD11 H 1 0.780 . . 1 . . . . . 251 LEU HD1 . 50530 1 442 . 1 . 1 251 251 LEU HD12 H 1 0.780 . . 1 . . . . . 251 LEU HD1 . 50530 1 443 . 1 . 1 251 251 LEU HD13 H 1 0.780 . . 1 . . . . . 251 LEU HD1 . 50530 1 444 . 1 . 1 251 251 LEU HD21 H 1 0.845 . . 1 . . . . . 251 LEU HD2 . 50530 1 445 . 1 . 1 251 251 LEU HD22 H 1 0.845 . . 1 . . . . . 251 LEU HD2 . 50530 1 446 . 1 . 1 251 251 LEU HD23 H 1 0.845 . . 1 . . . . . 251 LEU HD2 . 50530 1 447 . 1 . 1 251 251 LEU CD1 C 13 25.990 . . 1 . . . . . 251 LEU CD1 . 50530 1 448 . 1 . 1 251 251 LEU CD2 C 13 27.201 . . 1 . . . . . 251 LEU CD2 . 50530 1 449 . 1 . 1 252 252 MET HE1 H 1 0.922 . . 1 . . . . . 252 MET HE . 50530 1 450 . 1 . 1 252 252 MET HE2 H 1 0.922 . . 1 . . . . . 252 MET HE . 50530 1 451 . 1 . 1 252 252 MET HE3 H 1 0.922 . . 1 . . . . . 252 MET HE . 50530 1 452 . 1 . 1 252 252 MET CE C 13 15.581 . . 1 . . . . . 252 MET CE . 50530 1 453 . 1 . 1 255 255 LEU HD11 H 1 0.974 . . 1 . . . . . 255 LEU HD1 . 50530 1 454 . 1 . 1 255 255 LEU HD12 H 1 0.974 . . 1 . . . . . 255 LEU HD1 . 50530 1 455 . 1 . 1 255 255 LEU HD13 H 1 0.974 . . 1 . . . . . 255 LEU HD1 . 50530 1 456 . 1 . 1 255 255 LEU HD21 H 1 1.021 . . 1 . . . . . 255 LEU HD2 . 50530 1 457 . 1 . 1 255 255 LEU HD22 H 1 1.021 . . 1 . . . . . 255 LEU HD2 . 50530 1 458 . 1 . 1 255 255 LEU HD23 H 1 1.021 . . 1 . . . . . 255 LEU HD2 . 50530 1 459 . 1 . 1 255 255 LEU CD1 C 13 25.262 . . 1 . . . . . 255 LEU CD1 . 50530 1 460 . 1 . 1 255 255 LEU CD2 C 13 23.946 . . 1 . . . . . 255 LEU CD2 . 50530 1 461 . 1 . 1 258 258 ALA HB1 H 1 1.310 . . 1 . . . . . 258 ALA HB . 50530 1 462 . 1 . 1 258 258 ALA HB2 H 1 1.310 . . 1 . . . . . 258 ALA HB . 50530 1 463 . 1 . 1 258 258 ALA HB3 H 1 1.310 . . 1 . . . . . 258 ALA HB . 50530 1 464 . 1 . 1 258 258 ALA CB C 13 22.406 . . 1 . . . . . 258 ALA CB . 50530 1 465 . 1 . 1 260 260 ALA HB1 H 1 1.568 . . 1 . . . . . 260 ALA HB . 50530 1 466 . 1 . 1 260 260 ALA HB2 H 1 1.568 . . 1 . . . . . 260 ALA HB . 50530 1 467 . 1 . 1 260 260 ALA HB3 H 1 1.568 . . 1 . . . . . 260 ALA HB . 50530 1 468 . 1 . 1 260 260 ALA CB C 13 22.365 . . 1 . . . . . 260 ALA CB . 50530 1 469 . 1 . 1 261 261 ILE HG21 H 1 0.304 . . 1 . . . . . 261 ILE HG2 . 50530 1 470 . 1 . 1 261 261 ILE HG22 H 1 0.304 . . 1 . . . . . 261 ILE HG2 . 50530 1 471 . 1 . 1 261 261 ILE HG23 H 1 0.304 . . 1 . . . . . 261 ILE HG2 . 50530 1 472 . 1 . 1 261 261 ILE HD11 H 1 0.817 . . 1 . . . . . 261 ILE HD1 . 50530 1 473 . 1 . 1 261 261 ILE HD12 H 1 0.817 . . 1 . . . . . 261 ILE HD1 . 50530 1 474 . 1 . 1 261 261 ILE HD13 H 1 0.817 . . 1 . . . . . 261 ILE HD1 . 50530 1 475 . 1 . 1 261 261 ILE CG2 C 13 18.192 . . 1 . . . . . 261 ILE CG2 . 50530 1 476 . 1 . 1 261 261 ILE CD1 C 13 14.939 . . 1 . . . . . 261 ILE CD1 . 50530 1 477 . 1 . 1 264 264 LEU HD11 H 1 0.748 . . 1 . . . . . 264 LEU HD1 . 50530 1 478 . 1 . 1 264 264 LEU HD12 H 1 0.748 . . 1 . . . . . 264 LEU HD1 . 50530 1 479 . 1 . 1 264 264 LEU HD13 H 1 0.748 . . 1 . . . . . 264 LEU HD1 . 50530 1 480 . 1 . 1 264 264 LEU HD21 H 1 0.215 . . 1 . . . . . 264 LEU HD2 . 50530 1 481 . 1 . 1 264 264 LEU HD22 H 1 0.215 . . 1 . . . . . 264 LEU HD2 . 50530 1 482 . 1 . 1 264 264 LEU HD23 H 1 0.215 . . 1 . . . . . 264 LEU HD2 . 50530 1 483 . 1 . 1 264 264 LEU CD1 C 13 24.199 . . 1 . . . . . 264 LEU CD1 . 50530 1 484 . 1 . 1 264 264 LEU CD2 C 13 26.229 . . 1 . . . . . 264 LEU CD2 . 50530 1 485 . 1 . 1 270 270 LEU HD11 H 1 0.974 . . 1 . . . . . 270 LEU HD1 . 50530 1 486 . 1 . 1 270 270 LEU HD12 H 1 0.974 . . 1 . . . . . 270 LEU HD1 . 50530 1 487 . 1 . 1 270 270 LEU HD13 H 1 0.974 . . 1 . . . . . 270 LEU HD1 . 50530 1 488 . 1 . 1 270 270 LEU HD21 H 1 0.948 . . 1 . . . . . 270 LEU HD2 . 50530 1 489 . 1 . 1 270 270 LEU HD22 H 1 0.948 . . 1 . . . . . 270 LEU HD2 . 50530 1 490 . 1 . 1 270 270 LEU HD23 H 1 0.948 . . 1 . . . . . 270 LEU HD2 . 50530 1 491 . 1 . 1 270 270 LEU CD1 C 13 23.676 . . 1 . . . . . 270 LEU CD1 . 50530 1 492 . 1 . 1 270 270 LEU CD2 C 13 26.557 . . 1 . . . . . 270 LEU CD2 . 50530 1 493 . 1 . 1 273 273 LEU HD21 H 1 0.662 . . 1 . . . . . 273 LEU HD2 . 50530 1 494 . 1 . 1 273 273 LEU HD22 H 1 0.662 . . 1 . . . . . 273 LEU HD2 . 50530 1 495 . 1 . 1 273 273 LEU HD23 H 1 0.662 . . 1 . . . . . 273 LEU HD2 . 50530 1 496 . 1 . 1 273 273 LEU CD2 C 13 21.854 . . 1 . . . . . 273 LEU CD2 . 50530 1 497 . 1 . 1 277 277 LEU HD11 H 1 0.259 . . 1 . . . . . 277 LEU HD1 . 50530 1 498 . 1 . 1 277 277 LEU HD12 H 1 0.259 . . 1 . . . . . 277 LEU HD1 . 50530 1 499 . 1 . 1 277 277 LEU HD13 H 1 0.259 . . 1 . . . . . 277 LEU HD1 . 50530 1 500 . 1 . 1 277 277 LEU HD21 H 1 0.162 . . 1 . . . . . 277 LEU HD2 . 50530 1 501 . 1 . 1 277 277 LEU HD22 H 1 0.162 . . 1 . . . . . 277 LEU HD2 . 50530 1 502 . 1 . 1 277 277 LEU HD23 H 1 0.162 . . 1 . . . . . 277 LEU HD2 . 50530 1 503 . 1 . 1 277 277 LEU CD1 C 13 24.606 . . 1 . . . . . 277 LEU CD1 . 50530 1 504 . 1 . 1 277 277 LEU CD2 C 13 23.769 . . 1 . . . . . 277 LEU CD2 . 50530 1 505 . 1 . 1 281 281 ILE HG21 H 1 1.020 . . 1 . . . . . 281 ILE HG2 . 50530 1 506 . 1 . 1 281 281 ILE HG22 H 1 1.020 . . 1 . . . . . 281 ILE HG2 . 50530 1 507 . 1 . 1 281 281 ILE HG23 H 1 1.020 . . 1 . . . . . 281 ILE HG2 . 50530 1 508 . 1 . 1 281 281 ILE HD11 H 1 0.877 . . 1 . . . . . 281 ILE HD1 . 50530 1 509 . 1 . 1 281 281 ILE HD12 H 1 0.877 . . 1 . . . . . 281 ILE HD1 . 50530 1 510 . 1 . 1 281 281 ILE HD13 H 1 0.877 . . 1 . . . . . 281 ILE HD1 . 50530 1 511 . 1 . 1 281 281 ILE CG2 C 13 18.045 . . 1 . . . . . 281 ILE CG2 . 50530 1 512 . 1 . 1 281 281 ILE CD1 C 13 13.843 . . 1 . . . . . 281 ILE CD1 . 50530 1 513 . 1 . 1 282 282 ILE HG21 H 1 0.972 . . 1 . . . . . 282 ILE HG2 . 50530 1 514 . 1 . 1 282 282 ILE HG22 H 1 0.972 . . 1 . . . . . 282 ILE HG2 . 50530 1 515 . 1 . 1 282 282 ILE HG23 H 1 0.972 . . 1 . . . . . 282 ILE HG2 . 50530 1 516 . 1 . 1 282 282 ILE HD11 H 1 1.101 . . 1 . . . . . 282 ILE HD1 . 50530 1 517 . 1 . 1 282 282 ILE HD12 H 1 1.101 . . 1 . . . . . 282 ILE HD1 . 50530 1 518 . 1 . 1 282 282 ILE HD13 H 1 1.101 . . 1 . . . . . 282 ILE HD1 . 50530 1 519 . 1 . 1 282 282 ILE CG2 C 13 17.758 . . 1 . . . . . 282 ILE CG2 . 50530 1 520 . 1 . 1 282 282 ILE CD1 C 13 13.008 . . 1 . . . . . 282 ILE CD1 . 50530 1 521 . 1 . 1 286 286 LEU HD11 H 1 0.876 . . 1 . . . . . 286 LEU HD1 . 50530 1 522 . 1 . 1 286 286 LEU HD12 H 1 0.876 . . 1 . . . . . 286 LEU HD1 . 50530 1 523 . 1 . 1 286 286 LEU HD13 H 1 0.876 . . 1 . . . . . 286 LEU HD1 . 50530 1 524 . 1 . 1 286 286 LEU HD21 H 1 0.858 . . 1 . . . . . 286 LEU HD2 . 50530 1 525 . 1 . 1 286 286 LEU HD22 H 1 0.858 . . 1 . . . . . 286 LEU HD2 . 50530 1 526 . 1 . 1 286 286 LEU HD23 H 1 0.858 . . 1 . . . . . 286 LEU HD2 . 50530 1 527 . 1 . 1 286 286 LEU CD1 C 13 26.329 . . 1 . . . . . 286 LEU CD1 . 50530 1 528 . 1 . 1 286 286 LEU CD2 C 13 22.952 . . 1 . . . . . 286 LEU CD2 . 50530 1 529 . 1 . 1 294 294 ALA HB1 H 1 1.243 . . 1 . . . . . 294 ALA HB . 50530 1 530 . 1 . 1 294 294 ALA HB2 H 1 1.243 . . 1 . . . . . 294 ALA HB . 50530 1 531 . 1 . 1 294 294 ALA HB3 H 1 1.243 . . 1 . . . . . 294 ALA HB . 50530 1 532 . 1 . 1 294 294 ALA CB C 13 21.444 . . 1 . . . . . 294 ALA CB . 50530 1 533 . 1 . 1 296 296 LEU HD11 H 1 0.472 . . 1 . . . . . 296 LEU HD1 . 50530 1 534 . 1 . 1 296 296 LEU HD12 H 1 0.472 . . 1 . . . . . 296 LEU HD1 . 50530 1 535 . 1 . 1 296 296 LEU HD13 H 1 0.472 . . 1 . . . . . 296 LEU HD1 . 50530 1 536 . 1 . 1 296 296 LEU HD21 H 1 0.152 . . 1 . . . . . 296 LEU HD2 . 50530 1 537 . 1 . 1 296 296 LEU HD22 H 1 0.152 . . 1 . . . . . 296 LEU HD2 . 50530 1 538 . 1 . 1 296 296 LEU HD23 H 1 0.152 . . 1 . . . . . 296 LEU HD2 . 50530 1 539 . 1 . 1 296 296 LEU CD1 C 13 23.885 . . 1 . . . . . 296 LEU CD1 . 50530 1 540 . 1 . 1 296 296 LEU CD2 C 13 26.904 . . 1 . . . . . 296 LEU CD2 . 50530 1 541 . 1 . 1 298 298 LEU HD11 H 1 -0.722 . . 1 . . . . . 298 LEU HD1 . 50530 1 542 . 1 . 1 298 298 LEU HD12 H 1 -0.722 . . 1 . . . . . 298 LEU HD1 . 50530 1 543 . 1 . 1 298 298 LEU HD13 H 1 -0.722 . . 1 . . . . . 298 LEU HD1 . 50530 1 544 . 1 . 1 298 298 LEU HD21 H 1 -0.159 . . 1 . . . . . 298 LEU HD2 . 50530 1 545 . 1 . 1 298 298 LEU HD22 H 1 -0.159 . . 1 . . . . . 298 LEU HD2 . 50530 1 546 . 1 . 1 298 298 LEU HD23 H 1 -0.159 . . 1 . . . . . 298 LEU HD2 . 50530 1 547 . 1 . 1 298 298 LEU CD1 C 13 22.927 . . 1 . . . . . 298 LEU CD1 . 50530 1 548 . 1 . 1 298 298 LEU CD2 C 13 25.315 . . 1 . . . . . 298 LEU CD2 . 50530 1 549 . 1 . 1 301 301 LEU HD11 H 1 0.668 . . 1 . . . . . 301 LEU HD1 . 50530 1 550 . 1 . 1 301 301 LEU HD12 H 1 0.668 . . 1 . . . . . 301 LEU HD1 . 50530 1 551 . 1 . 1 301 301 LEU HD13 H 1 0.668 . . 1 . . . . . 301 LEU HD1 . 50530 1 552 . 1 . 1 301 301 LEU HD21 H 1 0.754 . . 1 . . . . . 301 LEU HD2 . 50530 1 553 . 1 . 1 301 301 LEU HD22 H 1 0.754 . . 1 . . . . . 301 LEU HD2 . 50530 1 554 . 1 . 1 301 301 LEU HD23 H 1 0.754 . . 1 . . . . . 301 LEU HD2 . 50530 1 555 . 1 . 1 301 301 LEU CD1 C 13 25.366 . . 1 . . . . . 301 LEU CD1 . 50530 1 556 . 1 . 1 301 301 LEU CD2 C 13 26.313 . . 1 . . . . . 301 LEU CD2 . 50530 1 557 . 1 . 1 303 303 ILE HG21 H 1 0.284 . . 1 . . . . . 303 ILE HG2 . 50530 1 558 . 1 . 1 303 303 ILE HG22 H 1 0.284 . . 1 . . . . . 303 ILE HG2 . 50530 1 559 . 1 . 1 303 303 ILE HG23 H 1 0.284 . . 1 . . . . . 303 ILE HG2 . 50530 1 560 . 1 . 1 303 303 ILE HD11 H 1 0.650 . . 1 . . . . . 303 ILE HD1 . 50530 1 561 . 1 . 1 303 303 ILE HD12 H 1 0.650 . . 1 . . . . . 303 ILE HD1 . 50530 1 562 . 1 . 1 303 303 ILE HD13 H 1 0.650 . . 1 . . . . . 303 ILE HD1 . 50530 1 563 . 1 . 1 303 303 ILE CG2 C 13 16.168 . . 1 . . . . . 303 ILE CG2 . 50530 1 564 . 1 . 1 303 303 ILE CD1 C 13 14.377 . . 1 . . . . . 303 ILE CD1 . 50530 1 565 . 1 . 1 309 309 LEU HD11 H 1 1.030 . . 1 . . . . . 309 LEU HD1 . 50530 1 566 . 1 . 1 309 309 LEU HD12 H 1 1.030 . . 1 . . . . . 309 LEU HD1 . 50530 1 567 . 1 . 1 309 309 LEU HD13 H 1 1.030 . . 1 . . . . . 309 LEU HD1 . 50530 1 568 . 1 . 1 309 309 LEU HD21 H 1 0.701 . . 1 . . . . . 309 LEU HD2 . 50530 1 569 . 1 . 1 309 309 LEU HD22 H 1 0.701 . . 1 . . . . . 309 LEU HD2 . 50530 1 570 . 1 . 1 309 309 LEU HD23 H 1 0.701 . . 1 . . . . . 309 LEU HD2 . 50530 1 571 . 1 . 1 309 309 LEU CD1 C 13 26.273 . . 1 . . . . . 309 LEU CD1 . 50530 1 572 . 1 . 1 309 309 LEU CD2 C 13 21.697 . . 1 . . . . . 309 LEU CD2 . 50530 1 573 . 1 . 1 312 312 VAL HG11 H 1 0.671 . . 1 . . . . . 312 VAL HG1 . 50530 1 574 . 1 . 1 312 312 VAL HG12 H 1 0.671 . . 1 . . . . . 312 VAL HG1 . 50530 1 575 . 1 . 1 312 312 VAL HG13 H 1 0.671 . . 1 . . . . . 312 VAL HG1 . 50530 1 576 . 1 . 1 312 312 VAL HG21 H 1 0.919 . . 1 . . . . . 312 VAL HG2 . 50530 1 577 . 1 . 1 312 312 VAL HG22 H 1 0.919 . . 1 . . . . . 312 VAL HG2 . 50530 1 578 . 1 . 1 312 312 VAL HG23 H 1 0.919 . . 1 . . . . . 312 VAL HG2 . 50530 1 579 . 1 . 1 312 312 VAL CG1 C 13 21.347 . . 1 . . . . . 312 VAL CG1 . 50530 1 580 . 1 . 1 312 312 VAL CG2 C 13 22.156 . . 1 . . . . . 312 VAL CG2 . 50530 1 581 . 1 . 1 313 313 LEU HD11 H 1 0.051 . . 1 . . . . . 313 LEU HD1 . 50530 1 582 . 1 . 1 313 313 LEU HD12 H 1 0.051 . . 1 . . . . . 313 LEU HD1 . 50530 1 583 . 1 . 1 313 313 LEU HD13 H 1 0.051 . . 1 . . . . . 313 LEU HD1 . 50530 1 584 . 1 . 1 313 313 LEU HD21 H 1 0.566 . . 1 . . . . . 313 LEU HD2 . 50530 1 585 . 1 . 1 313 313 LEU HD22 H 1 0.566 . . 1 . . . . . 313 LEU HD2 . 50530 1 586 . 1 . 1 313 313 LEU HD23 H 1 0.566 . . 1 . . . . . 313 LEU HD2 . 50530 1 587 . 1 . 1 313 313 LEU CD1 C 13 25.429 . . 1 . . . . . 313 LEU CD1 . 50530 1 588 . 1 . 1 313 313 LEU CD2 C 13 21.750 . . 1 . . . . . 313 LEU CD2 . 50530 1 589 . 1 . 1 316 316 LEU HD11 H 1 0.721 . . 1 . . . . . 316 LEU HD1 . 50530 1 590 . 1 . 1 316 316 LEU HD12 H 1 0.721 . . 1 . . . . . 316 LEU HD1 . 50530 1 591 . 1 . 1 316 316 LEU HD13 H 1 0.721 . . 1 . . . . . 316 LEU HD1 . 50530 1 592 . 1 . 1 316 316 LEU HD21 H 1 0.757 . . 1 . . . . . 316 LEU HD2 . 50530 1 593 . 1 . 1 316 316 LEU HD22 H 1 0.757 . . 1 . . . . . 316 LEU HD2 . 50530 1 594 . 1 . 1 316 316 LEU HD23 H 1 0.757 . . 1 . . . . . 316 LEU HD2 . 50530 1 595 . 1 . 1 316 316 LEU CD1 C 13 25.686 . . 1 . . . . . 316 LEU CD1 . 50530 1 596 . 1 . 1 316 316 LEU CD2 C 13 23.998 . . 1 . . . . . 316 LEU CD2 . 50530 1 597 . 1 . 1 318 318 ILE HG21 H 1 0.794 . . 1 . . . . . 318 ILE HG2 . 50530 1 598 . 1 . 1 318 318 ILE HG22 H 1 0.794 . . 1 . . . . . 318 ILE HG2 . 50530 1 599 . 1 . 1 318 318 ILE HG23 H 1 0.794 . . 1 . . . . . 318 ILE HG2 . 50530 1 600 . 1 . 1 318 318 ILE HD11 H 1 0.725 . . 1 . . . . . 318 ILE HD1 . 50530 1 601 . 1 . 1 318 318 ILE HD12 H 1 0.725 . . 1 . . . . . 318 ILE HD1 . 50530 1 602 . 1 . 1 318 318 ILE HD13 H 1 0.725 . . 1 . . . . . 318 ILE HD1 . 50530 1 603 . 1 . 1 318 318 ILE CG2 C 13 17.865 . . 1 . . . . . 318 ILE CG2 . 50530 1 604 . 1 . 1 318 318 ILE CD1 C 13 13.117 . . 1 . . . . . 318 ILE CD1 . 50530 1 605 . 1 . 1 321 321 VAL HG11 H 1 0.063 . . 1 . . . . . 321 VAL HG1 . 50530 1 606 . 1 . 1 321 321 VAL HG12 H 1 0.063 . . 1 . . . . . 321 VAL HG1 . 50530 1 607 . 1 . 1 321 321 VAL HG13 H 1 0.063 . . 1 . . . . . 321 VAL HG1 . 50530 1 608 . 1 . 1 321 321 VAL HG21 H 1 0.738 . . 1 . . . . . 321 VAL HG2 . 50530 1 609 . 1 . 1 321 321 VAL HG22 H 1 0.738 . . 1 . . . . . 321 VAL HG2 . 50530 1 610 . 1 . 1 321 321 VAL HG23 H 1 0.738 . . 1 . . . . . 321 VAL HG2 . 50530 1 611 . 1 . 1 321 321 VAL CG1 C 13 18.733 . . 1 . . . . . 321 VAL CG1 . 50530 1 612 . 1 . 1 321 321 VAL CG2 C 13 22.728 . . 1 . . . . . 321 VAL CG2 . 50530 1 613 . 1 . 1 326 326 ALA HB1 H 1 1.760 . . 1 . . . . . 326 ALA HB . 50530 1 614 . 1 . 1 326 326 ALA HB2 H 1 1.760 . . 1 . . . . . 326 ALA HB . 50530 1 615 . 1 . 1 326 326 ALA HB3 H 1 1.760 . . 1 . . . . . 326 ALA HB . 50530 1 616 . 1 . 1 326 326 ALA CB C 13 20.987 . . 1 . . . . . 326 ALA CB . 50530 1 617 . 1 . 1 328 328 LEU HD11 H 1 0.816 . . 1 . . . . . 328 LEU HD1 . 50530 1 618 . 1 . 1 328 328 LEU HD12 H 1 0.816 . . 1 . . . . . 328 LEU HD1 . 50530 1 619 . 1 . 1 328 328 LEU HD13 H 1 0.816 . . 1 . . . . . 328 LEU HD1 . 50530 1 620 . 1 . 1 328 328 LEU HD21 H 1 0.638 . . 1 . . . . . 328 LEU HD2 . 50530 1 621 . 1 . 1 328 328 LEU HD22 H 1 0.638 . . 1 . . . . . 328 LEU HD2 . 50530 1 622 . 1 . 1 328 328 LEU HD23 H 1 0.638 . . 1 . . . . . 328 LEU HD2 . 50530 1 623 . 1 . 1 328 328 LEU CD1 C 13 26.307 . . 1 . . . . . 328 LEU CD1 . 50530 1 624 . 1 . 1 328 328 LEU CD2 C 13 26.643 . . 1 . . . . . 328 LEU CD2 . 50530 1 625 . 1 . 1 331 331 VAL HG11 H 1 0.230 . . 1 . . . . . 331 VAL HG1 . 50530 1 626 . 1 . 1 331 331 VAL HG12 H 1 0.230 . . 1 . . . . . 331 VAL HG1 . 50530 1 627 . 1 . 1 331 331 VAL HG13 H 1 0.230 . . 1 . . . . . 331 VAL HG1 . 50530 1 628 . 1 . 1 331 331 VAL HG21 H 1 -0.137 . . 1 . . . . . 331 VAL HG2 . 50530 1 629 . 1 . 1 331 331 VAL HG22 H 1 -0.137 . . 1 . . . . . 331 VAL HG2 . 50530 1 630 . 1 . 1 331 331 VAL HG23 H 1 -0.137 . . 1 . . . . . 331 VAL HG2 . 50530 1 631 . 1 . 1 331 331 VAL CG1 C 13 21.551 . . 1 . . . . . 331 VAL CG1 . 50530 1 632 . 1 . 1 331 331 VAL CG2 C 13 21.336 . . 1 . . . . . 331 VAL CG2 . 50530 1 633 . 1 . 1 335 335 ALA HB1 H 1 1.272 . . 1 . . . . . 335 ALA HB . 50530 1 634 . 1 . 1 335 335 ALA HB2 H 1 1.272 . . 1 . . . . . 335 ALA HB . 50530 1 635 . 1 . 1 335 335 ALA HB3 H 1 1.272 . . 1 . . . . . 335 ALA HB . 50530 1 636 . 1 . 1 335 335 ALA CB C 13 20.505 . . 1 . . . . . 335 ALA CB . 50530 1 637 . 1 . 1 337 337 LEU HD11 H 1 0.858 . . 1 . . . . . 337 LEU HD1 . 50530 1 638 . 1 . 1 337 337 LEU HD12 H 1 0.858 . . 1 . . . . . 337 LEU HD1 . 50530 1 639 . 1 . 1 337 337 LEU HD13 H 1 0.858 . . 1 . . . . . 337 LEU HD1 . 50530 1 640 . 1 . 1 337 337 LEU HD21 H 1 0.539 . . 1 . . . . . 337 LEU HD2 . 50530 1 641 . 1 . 1 337 337 LEU HD22 H 1 0.539 . . 1 . . . . . 337 LEU HD2 . 50530 1 642 . 1 . 1 337 337 LEU HD23 H 1 0.539 . . 1 . . . . . 337 LEU HD2 . 50530 1 643 . 1 . 1 337 337 LEU CD1 C 13 24.994 . . 1 . . . . . 337 LEU CD1 . 50530 1 644 . 1 . 1 337 337 LEU CD2 C 13 25.746 . . 1 . . . . . 337 LEU CD2 . 50530 1 645 . 1 . 1 339 339 LEU HD11 H 1 -0.052 . . 1 . . . . . 339 LEU HD1 . 50530 1 646 . 1 . 1 339 339 LEU HD12 H 1 -0.052 . . 1 . . . . . 339 LEU HD1 . 50530 1 647 . 1 . 1 339 339 LEU HD13 H 1 -0.052 . . 1 . . . . . 339 LEU HD1 . 50530 1 648 . 1 . 1 339 339 LEU HD21 H 1 0.350 . . 1 . . . . . 339 LEU HD2 . 50530 1 649 . 1 . 1 339 339 LEU HD22 H 1 0.350 . . 1 . . . . . 339 LEU HD2 . 50530 1 650 . 1 . 1 339 339 LEU HD23 H 1 0.350 . . 1 . . . . . 339 LEU HD2 . 50530 1 651 . 1 . 1 339 339 LEU CD1 C 13 21.440 . . 1 . . . . . 339 LEU CD1 . 50530 1 652 . 1 . 1 339 339 LEU CD2 C 13 27.558 . . 1 . . . . . 339 LEU CD2 . 50530 1 653 . 1 . 1 342 342 ALA HB1 H 1 1.586 . . 1 . . . . . 342 ALA HB . 50530 1 654 . 1 . 1 342 342 ALA HB2 H 1 1.586 . . 1 . . . . . 342 ALA HB . 50530 1 655 . 1 . 1 342 342 ALA HB3 H 1 1.586 . . 1 . . . . . 342 ALA HB . 50530 1 656 . 1 . 1 342 342 ALA CB C 13 22.664 . . 1 . . . . . 342 ALA CB . 50530 1 657 . 1 . 1 343 343 VAL HG11 H 1 0.755 . . 1 . . . . . 343 VAL HG1 . 50530 1 658 . 1 . 1 343 343 VAL HG12 H 1 0.755 . . 1 . . . . . 343 VAL HG1 . 50530 1 659 . 1 . 1 343 343 VAL HG13 H 1 0.755 . . 1 . . . . . 343 VAL HG1 . 50530 1 660 . 1 . 1 343 343 VAL HG21 H 1 0.794 . . 1 . . . . . 343 VAL HG2 . 50530 1 661 . 1 . 1 343 343 VAL HG22 H 1 0.794 . . 1 . . . . . 343 VAL HG2 . 50530 1 662 . 1 . 1 343 343 VAL HG23 H 1 0.794 . . 1 . . . . . 343 VAL HG2 . 50530 1 663 . 1 . 1 343 343 VAL CG1 C 13 22.636 . . 1 . . . . . 343 VAL CG1 . 50530 1 664 . 1 . 1 343 343 VAL CG2 C 13 22.264 . . 1 . . . . . 343 VAL CG2 . 50530 1 665 . 1 . 1 346 346 ALA HB1 H 1 1.392 . . 1 . . . . . 346 ALA HB . 50530 1 666 . 1 . 1 346 346 ALA HB2 H 1 1.392 . . 1 . . . . . 346 ALA HB . 50530 1 667 . 1 . 1 346 346 ALA HB3 H 1 1.392 . . 1 . . . . . 346 ALA HB . 50530 1 668 . 1 . 1 346 346 ALA CB C 13 23.092 . . 1 . . . . . 346 ALA CB . 50530 1 669 . 1 . 1 347 347 VAL HG11 H 1 0.993 . . 1 . . . . . 347 VAL HG1 . 50530 1 670 . 1 . 1 347 347 VAL HG12 H 1 0.993 . . 1 . . . . . 347 VAL HG1 . 50530 1 671 . 1 . 1 347 347 VAL HG13 H 1 0.993 . . 1 . . . . . 347 VAL HG1 . 50530 1 672 . 1 . 1 347 347 VAL HG21 H 1 1.102 . . 1 . . . . . 347 VAL HG2 . 50530 1 673 . 1 . 1 347 347 VAL HG22 H 1 1.102 . . 1 . . . . . 347 VAL HG2 . 50530 1 674 . 1 . 1 347 347 VAL HG23 H 1 1.102 . . 1 . . . . . 347 VAL HG2 . 50530 1 675 . 1 . 1 347 347 VAL CG1 C 13 21.363 . . 1 . . . . . 347 VAL CG1 . 50530 1 676 . 1 . 1 347 347 VAL CG2 C 13 21.640 . . 1 . . . . . 347 VAL CG2 . 50530 1 677 . 1 . 1 348 348 LEU HD11 H 1 0.551 . . 1 . . . . . 348 LEU HD1 . 50530 1 678 . 1 . 1 348 348 LEU HD12 H 1 0.551 . . 1 . . . . . 348 LEU HD1 . 50530 1 679 . 1 . 1 348 348 LEU HD13 H 1 0.551 . . 1 . . . . . 348 LEU HD1 . 50530 1 680 . 1 . 1 348 348 LEU HD21 H 1 0.285 . . 1 . . . . . 348 LEU HD2 . 50530 1 681 . 1 . 1 348 348 LEU HD22 H 1 0.285 . . 1 . . . . . 348 LEU HD2 . 50530 1 682 . 1 . 1 348 348 LEU HD23 H 1 0.285 . . 1 . . . . . 348 LEU HD2 . 50530 1 683 . 1 . 1 348 348 LEU CD1 C 13 25.627 . . 1 . . . . . 348 LEU CD1 . 50530 1 684 . 1 . 1 348 348 LEU CD2 C 13 26.787 . . 1 . . . . . 348 LEU CD2 . 50530 1 685 . 1 . 1 350 350 ILE HG21 H 1 1.119 . . 1 . . . . . 350 ILE HG2 . 50530 1 686 . 1 . 1 350 350 ILE HG22 H 1 1.119 . . 1 . . . . . 350 ILE HG2 . 50530 1 687 . 1 . 1 350 350 ILE HG23 H 1 1.119 . . 1 . . . . . 350 ILE HG2 . 50530 1 688 . 1 . 1 350 350 ILE HD11 H 1 0.782 . . 1 . . . . . 350 ILE HD1 . 50530 1 689 . 1 . 1 350 350 ILE HD12 H 1 0.782 . . 1 . . . . . 350 ILE HD1 . 50530 1 690 . 1 . 1 350 350 ILE HD13 H 1 0.782 . . 1 . . . . . 350 ILE HD1 . 50530 1 691 . 1 . 1 350 350 ILE CG2 C 13 18.259 . . 1 . . . . . 350 ILE CG2 . 50530 1 692 . 1 . 1 350 350 ILE CD1 C 13 12.848 . . 1 . . . . . 350 ILE CD1 . 50530 1 693 . 1 . 1 363 363 LEU HD11 H 1 0.884 . . 1 . . . . . 363 LEU HD1 . 50530 1 694 . 1 . 1 363 363 LEU HD12 H 1 0.884 . . 1 . . . . . 363 LEU HD1 . 50530 1 695 . 1 . 1 363 363 LEU HD13 H 1 0.884 . . 1 . . . . . 363 LEU HD1 . 50530 1 696 . 1 . 1 363 363 LEU HD21 H 1 0.832 . . 1 . . . . . 363 LEU HD2 . 50530 1 697 . 1 . 1 363 363 LEU HD22 H 1 0.832 . . 1 . . . . . 363 LEU HD2 . 50530 1 698 . 1 . 1 363 363 LEU HD23 H 1 0.832 . . 1 . . . . . 363 LEU HD2 . 50530 1 699 . 1 . 1 363 363 LEU CD1 C 13 24.858 . . 1 . . . . . 363 LEU CD1 . 50530 1 700 . 1 . 1 363 363 LEU CD2 C 13 23.798 . . 1 . . . . . 363 LEU CD2 . 50530 1 701 . 1 . 1 365 365 ALA HB1 H 1 1.304 . . 1 . . . . . 365 ALA HB . 50530 1 702 . 1 . 1 365 365 ALA HB2 H 1 1.304 . . 1 . . . . . 365 ALA HB . 50530 1 703 . 1 . 1 365 365 ALA HB3 H 1 1.304 . . 1 . . . . . 365 ALA HB . 50530 1 704 . 1 . 1 365 365 ALA CB C 13 19.092 . . 1 . . . . . 365 ALA CB . 50530 1 705 . 1 . 1 366 366 ILE HG21 H 1 0.908 . . 1 . . . . . 366 ILE HG2 . 50530 1 706 . 1 . 1 366 366 ILE HG22 H 1 0.908 . . 1 . . . . . 366 ILE HG2 . 50530 1 707 . 1 . 1 366 366 ILE HG23 H 1 0.908 . . 1 . . . . . 366 ILE HG2 . 50530 1 708 . 1 . 1 366 366 ILE HD11 H 1 0.812 . . 1 . . . . . 366 ILE HD1 . 50530 1 709 . 1 . 1 366 366 ILE HD12 H 1 0.812 . . 1 . . . . . 366 ILE HD1 . 50530 1 710 . 1 . 1 366 366 ILE HD13 H 1 0.812 . . 1 . . . . . 366 ILE HD1 . 50530 1 711 . 1 . 1 366 366 ILE CG2 C 13 17.126 . . 1 . . . . . 366 ILE CG2 . 50530 1 712 . 1 . 1 366 366 ILE CD1 C 13 12.779 . . 1 . . . . . 366 ILE CD1 . 50530 1 713 . 1 . 1 370 370 ILE HG21 H 1 0.887 . . 1 . . . . . 370 ILE HG2 . 50530 1 714 . 1 . 1 370 370 ILE HG22 H 1 0.887 . . 1 . . . . . 370 ILE HG2 . 50530 1 715 . 1 . 1 370 370 ILE HG23 H 1 0.887 . . 1 . . . . . 370 ILE HG2 . 50530 1 716 . 1 . 1 370 370 ILE HD11 H 1 0.858 . . 1 . . . . . 370 ILE HD1 . 50530 1 717 . 1 . 1 370 370 ILE HD12 H 1 0.858 . . 1 . . . . . 370 ILE HD1 . 50530 1 718 . 1 . 1 370 370 ILE HD13 H 1 0.858 . . 1 . . . . . 370 ILE HD1 . 50530 1 719 . 1 . 1 370 370 ILE CG2 C 13 17.075 . . 1 . . . . . 370 ILE CG2 . 50530 1 720 . 1 . 1 370 370 ILE CD1 C 13 12.350 . . 1 . . . . . 370 ILE CD1 . 50530 1 721 . 1 . 1 374 374 VAL HG11 H 1 -0.029 . . 1 . . . . . 374 VAL HG1 . 50530 1 722 . 1 . 1 374 374 VAL HG12 H 1 -0.029 . . 1 . . . . . 374 VAL HG1 . 50530 1 723 . 1 . 1 374 374 VAL HG13 H 1 -0.029 . . 1 . . . . . 374 VAL HG1 . 50530 1 724 . 1 . 1 374 374 VAL HG21 H 1 -0.517 . . 1 . . . . . 374 VAL HG2 . 50530 1 725 . 1 . 1 374 374 VAL HG22 H 1 -0.517 . . 1 . . . . . 374 VAL HG2 . 50530 1 726 . 1 . 1 374 374 VAL HG23 H 1 -0.517 . . 1 . . . . . 374 VAL HG2 . 50530 1 727 . 1 . 1 374 374 VAL CG1 C 13 20.713 . . 1 . . . . . 374 VAL CG1 . 50530 1 728 . 1 . 1 374 374 VAL CG2 C 13 18.058 . . 1 . . . . . 374 VAL CG2 . 50530 1 729 . 1 . 1 381 381 VAL HG11 H 1 0.910 . . 1 . . . . . 381 VAL HG1 . 50530 1 730 . 1 . 1 381 381 VAL HG12 H 1 0.910 . . 1 . . . . . 381 VAL HG1 . 50530 1 731 . 1 . 1 381 381 VAL HG13 H 1 0.910 . . 1 . . . . . 381 VAL HG1 . 50530 1 732 . 1 . 1 381 381 VAL HG21 H 1 1.101 . . 1 . . . . . 381 VAL HG2 . 50530 1 733 . 1 . 1 381 381 VAL HG22 H 1 1.101 . . 1 . . . . . 381 VAL HG2 . 50530 1 734 . 1 . 1 381 381 VAL HG23 H 1 1.101 . . 1 . . . . . 381 VAL HG2 . 50530 1 735 . 1 . 1 381 381 VAL CG1 C 13 20.349 . . 1 . . . . . 381 VAL CG1 . 50530 1 736 . 1 . 1 381 381 VAL CG2 C 13 22.431 . . 1 . . . . . 381 VAL CG2 . 50530 1 737 . 1 . 1 383 383 LEU HD11 H 1 1.032 . . 1 . . . . . 383 LEU HD1 . 50530 1 738 . 1 . 1 383 383 LEU HD12 H 1 1.032 . . 1 . . . . . 383 LEU HD1 . 50530 1 739 . 1 . 1 383 383 LEU HD13 H 1 1.032 . . 1 . . . . . 383 LEU HD1 . 50530 1 740 . 1 . 1 383 383 LEU HD21 H 1 0.996 . . 1 . . . . . 383 LEU HD2 . 50530 1 741 . 1 . 1 383 383 LEU HD22 H 1 0.996 . . 1 . . . . . 383 LEU HD2 . 50530 1 742 . 1 . 1 383 383 LEU HD23 H 1 0.996 . . 1 . . . . . 383 LEU HD2 . 50530 1 743 . 1 . 1 383 383 LEU CD1 C 13 25.273 . . 1 . . . . . 383 LEU CD1 . 50530 1 744 . 1 . 1 383 383 LEU CD2 C 13 27.055 . . 1 . . . . . 383 LEU CD2 . 50530 1 745 . 1 . 1 384 384 MET HE1 H 1 1.696 . . 1 . . . . . 384 MET HE . 50530 1 746 . 1 . 1 384 384 MET HE2 H 1 1.696 . . 1 . . . . . 384 MET HE . 50530 1 747 . 1 . 1 384 384 MET HE3 H 1 1.696 . . 1 . . . . . 384 MET HE . 50530 1 748 . 1 . 1 384 384 MET CE C 13 18.862 . . 1 . . . . . 384 MET CE . 50530 1 749 . 1 . 1 385 385 ILE HG21 H 1 0.677 . . 1 . . . . . 385 ILE HG2 . 50530 1 750 . 1 . 1 385 385 ILE HG22 H 1 0.677 . . 1 . . . . . 385 ILE HG2 . 50530 1 751 . 1 . 1 385 385 ILE HG23 H 1 0.677 . . 1 . . . . . 385 ILE HG2 . 50530 1 752 . 1 . 1 385 385 ILE HD11 H 1 0.715 . . 1 . . . . . 385 ILE HD1 . 50530 1 753 . 1 . 1 385 385 ILE HD12 H 1 0.715 . . 1 . . . . . 385 ILE HD1 . 50530 1 754 . 1 . 1 385 385 ILE HD13 H 1 0.715 . . 1 . . . . . 385 ILE HD1 . 50530 1 755 . 1 . 1 385 385 ILE CG2 C 13 17.472 . . 1 . . . . . 385 ILE CG2 . 50530 1 756 . 1 . 1 385 385 ILE CD1 C 13 11.632 . . 1 . . . . . 385 ILE CD1 . 50530 1 757 . 1 . 1 393 393 LEU HD11 H 1 0.511 . . 1 . . . . . 393 LEU HD1 . 50530 1 758 . 1 . 1 393 393 LEU HD12 H 1 0.511 . . 1 . . . . . 393 LEU HD1 . 50530 1 759 . 1 . 1 393 393 LEU HD13 H 1 0.511 . . 1 . . . . . 393 LEU HD1 . 50530 1 760 . 1 . 1 393 393 LEU HD21 H 1 0.484 . . 1 . . . . . 393 LEU HD2 . 50530 1 761 . 1 . 1 393 393 LEU HD22 H 1 0.484 . . 1 . . . . . 393 LEU HD2 . 50530 1 762 . 1 . 1 393 393 LEU HD23 H 1 0.484 . . 1 . . . . . 393 LEU HD2 . 50530 1 763 . 1 . 1 393 393 LEU CD1 C 13 24.148 . . 1 . . . . . 393 LEU CD1 . 50530 1 764 . 1 . 1 393 393 LEU CD2 C 13 23.503 . . 1 . . . . . 393 LEU CD2 . 50530 1 765 . 1 . 1 395 395 MET HE1 H 1 1.103 . . 1 . . . . . 395 MET HE . 50530 1 766 . 1 . 1 395 395 MET HE2 H 1 1.103 . . 1 . . . . . 395 MET HE . 50530 1 767 . 1 . 1 395 395 MET HE3 H 1 1.103 . . 1 . . . . . 395 MET HE . 50530 1 768 . 1 . 1 395 395 MET CE C 13 17.264 . . 1 . . . . . 395 MET CE . 50530 1 769 . 1 . 1 398 398 VAL HG11 H 1 0.358 . . 1 . . . . . 398 VAL HG1 . 50530 1 770 . 1 . 1 398 398 VAL HG12 H 1 0.358 . . 1 . . . . . 398 VAL HG1 . 50530 1 771 . 1 . 1 398 398 VAL HG13 H 1 0.358 . . 1 . . . . . 398 VAL HG1 . 50530 1 772 . 1 . 1 398 398 VAL HG21 H 1 0.597 . . 1 . . . . . 398 VAL HG2 . 50530 1 773 . 1 . 1 398 398 VAL HG22 H 1 0.597 . . 1 . . . . . 398 VAL HG2 . 50530 1 774 . 1 . 1 398 398 VAL HG23 H 1 0.597 . . 1 . . . . . 398 VAL HG2 . 50530 1 775 . 1 . 1 398 398 VAL CG1 C 13 21.075 . . 1 . . . . . 398 VAL CG1 . 50530 1 776 . 1 . 1 398 398 VAL CG2 C 13 21.882 . . 1 . . . . . 398 VAL CG2 . 50530 1 777 . 1 . 1 399 399 VAL HG11 H 1 0.967 . . 1 . . . . . 399 VAL HG1 . 50530 1 778 . 1 . 1 399 399 VAL HG12 H 1 0.967 . . 1 . . . . . 399 VAL HG1 . 50530 1 779 . 1 . 1 399 399 VAL HG13 H 1 0.967 . . 1 . . . . . 399 VAL HG1 . 50530 1 780 . 1 . 1 399 399 VAL HG21 H 1 0.838 . . 1 . . . . . 399 VAL HG2 . 50530 1 781 . 1 . 1 399 399 VAL HG22 H 1 0.838 . . 1 . . . . . 399 VAL HG2 . 50530 1 782 . 1 . 1 399 399 VAL HG23 H 1 0.838 . . 1 . . . . . 399 VAL HG2 . 50530 1 783 . 1 . 1 399 399 VAL CG1 C 13 22.000 . . 1 . . . . . 399 VAL CG1 . 50530 1 784 . 1 . 1 399 399 VAL CG2 C 13 21.688 . . 1 . . . . . 399 VAL CG2 . 50530 1 stop_ save_