data_27373 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27373 _Entry.Title ; Backbone assignment of activation loop autophosphorylated Src Kinase domain in complex with dasatinib ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-21 _Entry.Accession_date 2018-01-21 _Entry.Last_release_date 2018-01-22 _Entry.Original_release_date 2018-01-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . 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 Michael Tong . . . . 27373 2 Jeff Pelton . . . . 27373 3 Markus Seeliger . . . . 27373 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27373 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . Seeliger . 27373 2 . QB3 . 27373 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27373 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 719 27373 '15N chemical shifts' 239 27373 '1H chemical shifts' 239 27373 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 . . 2018-01-25 . original BMRB . 27373 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27373 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.138/s41467-017-02240-6 _Citation.PubMed_ID 29255153 _Citation.Full_citation . _Citation.Title ; Survey of solution dynamics in Src kinase reveals allosteric cross talk between the ligand binding and regulatory sites ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 2160 _Citation.Journal_issue 8 _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 1 _Citation.Page_last 15 _Citation.Year 2017 _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 Michael Tong . . . . 27373 1 2 Jeff Pelton . G. . . 27373 1 3 Michelle Gill . L. . . 27373 1 4 Weibing Zhang . . . . 27373 1 5 Francis Picart . . . . 27373 1 6 Markus Seeliger . A. . . 27373 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27373 _Assembly.ID 1 _Assembly.Name 'Src kinase domain dasatinib complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 33176 _Assembly.Enzyme_commission_number 2.7.10.2 _Assembly.Details ; Activation loop autophosphorylated Src kinase domain in complex with dastinib: 1N1. ; _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 'Src kinase domain' 1 $Src_kinase_domain A . yes native no no . 'Catalytic kinase domain' . 27373 1 2 dasatinib 2 $entity_1N1 B . no native no no . 'protein kinase inhibitor' . 27373 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3G5D . . 'X-ray crystallography' 2.2 ; we study the autophosphorylated activation loop Src kinase domain in complex with dasatinib ; . 27373 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Src_kinase_domain _Entity.Sf_category entity _Entity.Sf_framecode Src_kinase_domain _Entity.Entry_ID 27373 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Src_kinase_domain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GHMQTQGLAKDAWEIPRESL RLEVKLGQGCFGEVWMGTWN GTTRVAIKTLKPGTMSPEAF LQEAQVMKKLRHEKLVQLYA VVSEEPIYIVTEYMSKGSLL DFLKGEMGKYLRLPQLVDMA AQIASGMAYVERMNYVHRDL RAANILVGENLVCKVADFGL ARLIEDNEYTARQGAKFPIK WTAPEAALYGRFTIKSDVWS FGILLTELTTKGRVPYPGMV NREVLDQVERGYRMPCPPEC PESLHDLMCQCWRKDPEERP TFEYLQAFLEDYFTSTEPQY QPGENL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 286 _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 2.7.10.2 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 32688.5875 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Tyr protein kinase' 27373 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2.7.10.2 EC 27373 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 1 248 GLY . 27373 1 2 249 HIS . 27373 1 3 250 MET . 27373 1 4 251 GLN . 27373 1 5 252 THR . 27373 1 6 253 GLN . 27373 1 7 254 GLY . 27373 1 8 255 LEU . 27373 1 9 256 ALA . 27373 1 10 257 LYS . 27373 1 11 258 ASP . 27373 1 12 259 ALA . 27373 1 13 260 TRP . 27373 1 14 261 GLU . 27373 1 15 262 ILE . 27373 1 16 263 PRO . 27373 1 17 264 ARG . 27373 1 18 265 GLU . 27373 1 19 266 SER . 27373 1 20 267 LEU . 27373 1 21 268 ARG . 27373 1 22 269 LEU . 27373 1 23 270 GLU . 27373 1 24 271 VAL . 27373 1 25 272 LYS . 27373 1 26 273 LEU . 27373 1 27 274 GLY . 27373 1 28 275 GLN . 27373 1 29 276 GLY . 27373 1 30 277 CYS . 27373 1 31 278 PHE . 27373 1 32 279 GLY . 27373 1 33 280 GLU . 27373 1 34 281 VAL . 27373 1 35 282 TRP . 27373 1 36 283 MET . 27373 1 37 284 GLY . 27373 1 38 285 THR . 27373 1 39 286 TRP . 27373 1 40 287 ASN . 27373 1 41 288 GLY . 27373 1 42 289 THR . 27373 1 43 290 THR . 27373 1 44 291 ARG . 27373 1 45 292 VAL . 27373 1 46 293 ALA . 27373 1 47 294 ILE . 27373 1 48 295 LYS . 27373 1 49 296 THR . 27373 1 50 297 LEU . 27373 1 51 298 LYS . 27373 1 52 299 PRO . 27373 1 53 300 GLY . 27373 1 54 301 THR . 27373 1 55 302 MET . 27373 1 56 303 SER . 27373 1 57 304 PRO . 27373 1 58 305 GLU . 27373 1 59 306 ALA . 27373 1 60 307 PHE . 27373 1 61 308 LEU . 27373 1 62 309 GLN . 27373 1 63 310 GLU . 27373 1 64 311 ALA . 27373 1 65 312 GLN . 27373 1 66 313 VAL . 27373 1 67 314 MET . 27373 1 68 315 LYS . 27373 1 69 316 LYS . 27373 1 70 317 LEU . 27373 1 71 318 ARG . 27373 1 72 319 HIS . 27373 1 73 320 GLU . 27373 1 74 321 LYS . 27373 1 75 322 LEU . 27373 1 76 323 VAL . 27373 1 77 324 GLN . 27373 1 78 325 LEU . 27373 1 79 326 TYR . 27373 1 80 327 ALA . 27373 1 81 328 VAL . 27373 1 82 329 VAL . 27373 1 83 330 SER . 27373 1 84 331 GLU . 27373 1 85 332 GLU . 27373 1 86 333 PRO . 27373 1 87 334 ILE . 27373 1 88 335 TYR . 27373 1 89 336 ILE . 27373 1 90 337 VAL . 27373 1 91 338 THR . 27373 1 92 339 GLU . 27373 1 93 340 TYR . 27373 1 94 341 MET . 27373 1 95 342 SER . 27373 1 96 343 LYS . 27373 1 97 344 GLY . 27373 1 98 345 SER . 27373 1 99 346 LEU . 27373 1 100 347 LEU . 27373 1 101 348 ASP . 27373 1 102 349 PHE . 27373 1 103 350 LEU . 27373 1 104 351 LYS . 27373 1 105 352 GLY . 27373 1 106 353 GLU . 27373 1 107 354 MET . 27373 1 108 355 GLY . 27373 1 109 356 LYS . 27373 1 110 357 TYR . 27373 1 111 358 LEU . 27373 1 112 359 ARG . 27373 1 113 360 LEU . 27373 1 114 361 PRO . 27373 1 115 362 GLN . 27373 1 116 363 LEU . 27373 1 117 364 VAL . 27373 1 118 365 ASP . 27373 1 119 366 MET . 27373 1 120 367 ALA . 27373 1 121 368 ALA . 27373 1 122 369 GLN . 27373 1 123 370 ILE . 27373 1 124 371 ALA . 27373 1 125 372 SER . 27373 1 126 373 GLY . 27373 1 127 374 MET . 27373 1 128 375 ALA . 27373 1 129 376 TYR . 27373 1 130 377 VAL . 27373 1 131 378 GLU . 27373 1 132 379 ARG . 27373 1 133 380 MET . 27373 1 134 381 ASN . 27373 1 135 382 TYR . 27373 1 136 383 VAL . 27373 1 137 384 HIS . 27373 1 138 385 ARG . 27373 1 139 386 ASP . 27373 1 140 387 LEU . 27373 1 141 388 ARG . 27373 1 142 389 ALA . 27373 1 143 390 ALA . 27373 1 144 391 ASN . 27373 1 145 392 ILE . 27373 1 146 393 LEU . 27373 1 147 394 VAL . 27373 1 148 395 GLY . 27373 1 149 396 GLU . 27373 1 150 397 ASN . 27373 1 151 398 LEU . 27373 1 152 399 VAL . 27373 1 153 400 CYS . 27373 1 154 401 LYS . 27373 1 155 402 VAL . 27373 1 156 403 ALA . 27373 1 157 404 ASP . 27373 1 158 405 PHE . 27373 1 159 406 GLY . 27373 1 160 407 LEU . 27373 1 161 408 ALA . 27373 1 162 409 ARG . 27373 1 163 410 LEU . 27373 1 164 411 ILE . 27373 1 165 412 GLU . 27373 1 166 413 ASP . 27373 1 167 414 ASN . 27373 1 168 415 GLU . 27373 1 169 416 TYR . 27373 1 170 417 THR . 27373 1 171 418 ALA . 27373 1 172 419 ARG . 27373 1 173 420 GLN . 27373 1 174 421 GLY . 27373 1 175 422 ALA . 27373 1 176 423 LYS . 27373 1 177 424 PHE . 27373 1 178 425 PRO . 27373 1 179 426 ILE . 27373 1 180 427 LYS . 27373 1 181 428 TRP . 27373 1 182 429 THR . 27373 1 183 430 ALA . 27373 1 184 431 PRO . 27373 1 185 432 GLU . 27373 1 186 433 ALA . 27373 1 187 434 ALA . 27373 1 188 435 LEU . 27373 1 189 436 TYR . 27373 1 190 437 GLY . 27373 1 191 438 ARG . 27373 1 192 439 PHE . 27373 1 193 440 THR . 27373 1 194 441 ILE . 27373 1 195 442 LYS . 27373 1 196 443 SER . 27373 1 197 444 ASP . 27373 1 198 445 VAL . 27373 1 199 446 TRP . 27373 1 200 447 SER . 27373 1 201 448 PHE . 27373 1 202 449 GLY . 27373 1 203 450 ILE . 27373 1 204 451 LEU . 27373 1 205 452 LEU . 27373 1 206 453 THR . 27373 1 207 454 GLU . 27373 1 208 455 LEU . 27373 1 209 456 THR . 27373 1 210 457 THR . 27373 1 211 458 LYS . 27373 1 212 459 GLY . 27373 1 213 460 ARG . 27373 1 214 461 VAL . 27373 1 215 462 PRO . 27373 1 216 463 TYR . 27373 1 217 464 PRO . 27373 1 218 465 GLY . 27373 1 219 466 MET . 27373 1 220 467 VAL . 27373 1 221 468 ASN . 27373 1 222 469 ARG . 27373 1 223 470 GLU . 27373 1 224 471 VAL . 27373 1 225 472 LEU . 27373 1 226 473 ASP . 27373 1 227 474 GLN . 27373 1 228 475 VAL . 27373 1 229 476 GLU . 27373 1 230 477 ARG . 27373 1 231 478 GLY . 27373 1 232 479 TYR . 27373 1 233 480 ARG . 27373 1 234 481 MET . 27373 1 235 482 PRO . 27373 1 236 483 CYS . 27373 1 237 484 PRO . 27373 1 238 485 PRO . 27373 1 239 486 GLU . 27373 1 240 487 CYS . 27373 1 241 488 PRO . 27373 1 242 489 GLU . 27373 1 243 490 SER . 27373 1 244 491 LEU . 27373 1 245 492 HIS . 27373 1 246 493 ASP . 27373 1 247 494 LEU . 27373 1 248 495 MET . 27373 1 249 496 CYS . 27373 1 250 497 GLN . 27373 1 251 498 CYS . 27373 1 252 499 TRP . 27373 1 253 500 ARG . 27373 1 254 501 LYS . 27373 1 255 502 ASP . 27373 1 256 503 PRO . 27373 1 257 504 GLU . 27373 1 258 505 GLU . 27373 1 259 506 ARG . 27373 1 260 507 PRO . 27373 1 261 508 THR . 27373 1 262 509 PHE . 27373 1 263 510 GLU . 27373 1 264 511 TYR . 27373 1 265 512 LEU . 27373 1 266 513 GLN . 27373 1 267 514 ALA . 27373 1 268 515 PHE . 27373 1 269 516 LEU . 27373 1 270 517 GLU . 27373 1 271 518 ASP . 27373 1 272 519 TYR . 27373 1 273 520 PHE . 27373 1 274 521 THR . 27373 1 275 522 SER . 27373 1 276 523 THR . 27373 1 277 524 GLU . 27373 1 278 525 PRO . 27373 1 279 526 GLN . 27373 1 280 527 TYR . 27373 1 281 528 GLN . 27373 1 282 529 PRO . 27373 1 283 530 GLY . 27373 1 284 531 GLU . 27373 1 285 532 ASN . 27373 1 286 533 LEU . 27373 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 . GLY 1 1 27373 1 . HIS 2 2 27373 1 . MET 3 3 27373 1 . GLN 4 4 27373 1 . THR 5 5 27373 1 . GLN 6 6 27373 1 . GLY 7 7 27373 1 . LEU 8 8 27373 1 . ALA 9 9 27373 1 . LYS 10 10 27373 1 . ASP 11 11 27373 1 . ALA 12 12 27373 1 . TRP 13 13 27373 1 . GLU 14 14 27373 1 . ILE 15 15 27373 1 . PRO 16 16 27373 1 . ARG 17 17 27373 1 . GLU 18 18 27373 1 . SER 19 19 27373 1 . LEU 20 20 27373 1 . ARG 21 21 27373 1 . LEU 22 22 27373 1 . GLU 23 23 27373 1 . VAL 24 24 27373 1 . LYS 25 25 27373 1 . LEU 26 26 27373 1 . GLY 27 27 27373 1 . GLN 28 28 27373 1 . GLY 29 29 27373 1 . CYS 30 30 27373 1 . PHE 31 31 27373 1 . GLY 32 32 27373 1 . GLU 33 33 27373 1 . VAL 34 34 27373 1 . TRP 35 35 27373 1 . MET 36 36 27373 1 . GLY 37 37 27373 1 . THR 38 38 27373 1 . TRP 39 39 27373 1 . ASN 40 40 27373 1 . GLY 41 41 27373 1 . THR 42 42 27373 1 . THR 43 43 27373 1 . ARG 44 44 27373 1 . VAL 45 45 27373 1 . ALA 46 46 27373 1 . ILE 47 47 27373 1 . LYS 48 48 27373 1 . THR 49 49 27373 1 . LEU 50 50 27373 1 . LYS 51 51 27373 1 . PRO 52 52 27373 1 . GLY 53 53 27373 1 . THR 54 54 27373 1 . MET 55 55 27373 1 . SER 56 56 27373 1 . PRO 57 57 27373 1 . GLU 58 58 27373 1 . ALA 59 59 27373 1 . PHE 60 60 27373 1 . LEU 61 61 27373 1 . GLN 62 62 27373 1 . GLU 63 63 27373 1 . ALA 64 64 27373 1 . GLN 65 65 27373 1 . VAL 66 66 27373 1 . MET 67 67 27373 1 . LYS 68 68 27373 1 . LYS 69 69 27373 1 . LEU 70 70 27373 1 . ARG 71 71 27373 1 . HIS 72 72 27373 1 . GLU 73 73 27373 1 . LYS 74 74 27373 1 . LEU 75 75 27373 1 . VAL 76 76 27373 1 . GLN 77 77 27373 1 . LEU 78 78 27373 1 . TYR 79 79 27373 1 . ALA 80 80 27373 1 . VAL 81 81 27373 1 . VAL 82 82 27373 1 . SER 83 83 27373 1 . GLU 84 84 27373 1 . GLU 85 85 27373 1 . PRO 86 86 27373 1 . ILE 87 87 27373 1 . TYR 88 88 27373 1 . ILE 89 89 27373 1 . VAL 90 90 27373 1 . THR 91 91 27373 1 . GLU 92 92 27373 1 . TYR 93 93 27373 1 . MET 94 94 27373 1 . SER 95 95 27373 1 . LYS 96 96 27373 1 . GLY 97 97 27373 1 . SER 98 98 27373 1 . LEU 99 99 27373 1 . LEU 100 100 27373 1 . ASP 101 101 27373 1 . PHE 102 102 27373 1 . LEU 103 103 27373 1 . LYS 104 104 27373 1 . GLY 105 105 27373 1 . GLU 106 106 27373 1 . MET 107 107 27373 1 . GLY 108 108 27373 1 . LYS 109 109 27373 1 . TYR 110 110 27373 1 . LEU 111 111 27373 1 . ARG 112 112 27373 1 . LEU 113 113 27373 1 . PRO 114 114 27373 1 . GLN 115 115 27373 1 . LEU 116 116 27373 1 . VAL 117 117 27373 1 . ASP 118 118 27373 1 . MET 119 119 27373 1 . ALA 120 120 27373 1 . ALA 121 121 27373 1 . GLN 122 122 27373 1 . ILE 123 123 27373 1 . ALA 124 124 27373 1 . SER 125 125 27373 1 . GLY 126 126 27373 1 . MET 127 127 27373 1 . ALA 128 128 27373 1 . TYR 129 129 27373 1 . VAL 130 130 27373 1 . GLU 131 131 27373 1 . ARG 132 132 27373 1 . MET 133 133 27373 1 . ASN 134 134 27373 1 . TYR 135 135 27373 1 . VAL 136 136 27373 1 . HIS 137 137 27373 1 . ARG 138 138 27373 1 . ASP 139 139 27373 1 . LEU 140 140 27373 1 . ARG 141 141 27373 1 . ALA 142 142 27373 1 . ALA 143 143 27373 1 . ASN 144 144 27373 1 . ILE 145 145 27373 1 . LEU 146 146 27373 1 . VAL 147 147 27373 1 . GLY 148 148 27373 1 . GLU 149 149 27373 1 . ASN 150 150 27373 1 . LEU 151 151 27373 1 . VAL 152 152 27373 1 . CYS 153 153 27373 1 . LYS 154 154 27373 1 . VAL 155 155 27373 1 . ALA 156 156 27373 1 . ASP 157 157 27373 1 . PHE 158 158 27373 1 . GLY 159 159 27373 1 . LEU 160 160 27373 1 . ALA 161 161 27373 1 . ARG 162 162 27373 1 . LEU 163 163 27373 1 . ILE 164 164 27373 1 . GLU 165 165 27373 1 . ASP 166 166 27373 1 . ASN 167 167 27373 1 . GLU 168 168 27373 1 . TYR 169 169 27373 1 . THR 170 170 27373 1 . ALA 171 171 27373 1 . ARG 172 172 27373 1 . GLN 173 173 27373 1 . GLY 174 174 27373 1 . ALA 175 175 27373 1 . LYS 176 176 27373 1 . PHE 177 177 27373 1 . PRO 178 178 27373 1 . ILE 179 179 27373 1 . LYS 180 180 27373 1 . TRP 181 181 27373 1 . THR 182 182 27373 1 . ALA 183 183 27373 1 . PRO 184 184 27373 1 . GLU 185 185 27373 1 . ALA 186 186 27373 1 . ALA 187 187 27373 1 . LEU 188 188 27373 1 . TYR 189 189 27373 1 . GLY 190 190 27373 1 . ARG 191 191 27373 1 . PHE 192 192 27373 1 . THR 193 193 27373 1 . ILE 194 194 27373 1 . LYS 195 195 27373 1 . SER 196 196 27373 1 . ASP 197 197 27373 1 . VAL 198 198 27373 1 . TRP 199 199 27373 1 . SER 200 200 27373 1 . PHE 201 201 27373 1 . GLY 202 202 27373 1 . ILE 203 203 27373 1 . LEU 204 204 27373 1 . LEU 205 205 27373 1 . THR 206 206 27373 1 . GLU 207 207 27373 1 . LEU 208 208 27373 1 . THR 209 209 27373 1 . THR 210 210 27373 1 . LYS 211 211 27373 1 . GLY 212 212 27373 1 . ARG 213 213 27373 1 . VAL 214 214 27373 1 . PRO 215 215 27373 1 . TYR 216 216 27373 1 . PRO 217 217 27373 1 . GLY 218 218 27373 1 . MET 219 219 27373 1 . VAL 220 220 27373 1 . ASN 221 221 27373 1 . ARG 222 222 27373 1 . GLU 223 223 27373 1 . VAL 224 224 27373 1 . LEU 225 225 27373 1 . ASP 226 226 27373 1 . GLN 227 227 27373 1 . VAL 228 228 27373 1 . GLU 229 229 27373 1 . ARG 230 230 27373 1 . GLY 231 231 27373 1 . TYR 232 232 27373 1 . ARG 233 233 27373 1 . MET 234 234 27373 1 . PRO 235 235 27373 1 . CYS 236 236 27373 1 . PRO 237 237 27373 1 . PRO 238 238 27373 1 . GLU 239 239 27373 1 . CYS 240 240 27373 1 . PRO 241 241 27373 1 . GLU 242 242 27373 1 . SER 243 243 27373 1 . LEU 244 244 27373 1 . HIS 245 245 27373 1 . ASP 246 246 27373 1 . LEU 247 247 27373 1 . MET 248 248 27373 1 . CYS 249 249 27373 1 . GLN 250 250 27373 1 . CYS 251 251 27373 1 . TRP 252 252 27373 1 . ARG 253 253 27373 1 . LYS 254 254 27373 1 . ASP 255 255 27373 1 . PRO 256 256 27373 1 . GLU 257 257 27373 1 . GLU 258 258 27373 1 . ARG 259 259 27373 1 . PRO 260 260 27373 1 . THR 261 261 27373 1 . PHE 262 262 27373 1 . GLU 263 263 27373 1 . TYR 264 264 27373 1 . LEU 265 265 27373 1 . GLN 266 266 27373 1 . ALA 267 267 27373 1 . PHE 268 268 27373 1 . LEU 269 269 27373 1 . GLU 270 270 27373 1 . ASP 271 271 27373 1 . TYR 272 272 27373 1 . PHE 273 273 27373 1 . THR 274 274 27373 1 . SER 275 275 27373 1 . THR 276 276 27373 1 . GLU 277 277 27373 1 . PRO 278 278 27373 1 . GLN 279 279 27373 1 . TYR 280 280 27373 1 . GLN 281 281 27373 1 . PRO 282 282 27373 1 . GLY 283 283 27373 1 . GLU 284 284 27373 1 . ASN 285 285 27373 1 . LEU 286 286 27373 1 stop_ save_ save_entity_1N1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1N1 _Entity.Entry_ID 27373 _Entity.ID 2 _Entity.BMRB_code 1N1 _Entity.Name entity_1N1 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 1N1 _Entity.Nonpolymer_comp_label $chem_comp_1N1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 488.006 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ; N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE ; BMRB 27373 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE ; BMRB 27373 2 1N1 'Three letter code' 27373 2 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 1 1N1 $chem_comp_1N1 27373 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27373 _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 $Src_kinase_domain . 9031 organism . 'Gallus gallus' Chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . Src . 27373 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27373 _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 $Src_kinase_domain . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli 'BL21 DE3 YGT' . . . . . 'modified pET' . . 'co-expression of yopH phosphatase, GroEL, Trigger factor (YGT)' 27373 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1N1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1N1 _Chem_comp.Entry_ID 27373 _Chem_comp.ID 1N1 _Chem_comp.Provenance PDB _Chem_comp.Name ; N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 1N1 _Chem_comp.PDB_code 1N1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 1N1 _Chem_comp.Number_atoms_all 59 _Chem_comp.Number_atoms_nh 33 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms Dasatinib _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C22 H26 Cl N7 O2 S' _Chem_comp.Formula_weight 488.006 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2GQG _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl SMILES 'OpenEye OEToolkits' 1.7.2 27373 1N1 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 27373 1N1 Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 SMILES CACTVS 3.370 27373 1N1 Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 SMILES_CANONICAL CACTVS 3.370 27373 1N1 Clc1cccc(c1NC(=O)c2sc(nc2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C SMILES ACDLabs 12.01 27373 1N1 ; InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) ; InChI InChI 1.03 27373 1N1 ZBNZXTGUTAYRHI-UHFFFAOYSA-N InChIKey InChI 1.03 27373 1N1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; N-(2-chloranyl-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 27373 1N1 ; N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide ; 'SYSTEMATIC NAME' ACDLabs 12.01 27373 1N1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 46.611 . 82.620 . 38.841 . -2.123 1.249 0.411 1 . 27373 1N1 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 46.775 . 82.067 . 40.044 . -3.003 0.262 0.064 2 . 27373 1N1 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 47.687 . 82.494 . 41.148 . -4.458 0.316 0.203 3 . 27373 1N1 N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 39.154 . 74.848 . 36.462 . 8.103 -0.744 -0.209 4 . 27373 1N1 C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 51.328 . 84.711 . 43.846 . -9.317 -0.721 0.526 5 . 27373 1N1 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 51.649 . 83.922 . 42.733 . -8.550 -1.797 0.932 6 . 27373 1N1 C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 50.660 . 83.535 . 41.822 . -7.188 -1.804 0.699 7 . 27373 1N1 C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 51.054 . 82.746 . 40.606 . -6.353 -2.978 1.143 8 . 27373 1N1 C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 43.345 . 79.045 . 38.824 . 1.763 0.048 -0.287 9 . 27373 1N1 C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 42.260 . 78.466 . 38.141 . 3.032 -0.363 -0.683 10 . 27373 1N1 C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 41.641 . 77.364 . 38.764 . 4.124 0.415 -0.310 11 . 27373 1N1 C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 43.138 . 77.525 . 40.561 . 2.699 1.874 0.762 12 . 27373 1N1 C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 43.600 . 77.097 . 41.919 . 2.512 3.130 1.574 13 . 27373 1N1 C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 39.820 . 75.566 . 38.809 . 6.397 1.012 -0.178 14 . 27373 1N1 C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 39.905 . 77.149 . 36.884 . 5.721 -1.312 -0.216 15 . 27373 1N1 C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 39.221 . 73.737 . 35.503 . 9.464 -1.133 -0.601 16 . 27373 1N1 C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 38.355 . 73.889 . 34.227 . 10.476 -0.432 0.308 17 . 27373 1N1 N N N N . N . . N 0 . . . 1 no no . . . . 43.977 . 80.118 . 38.257 . 0.642 -0.694 -0.634 18 . 27373 1N1 C C C C . C . . N 0 . . . 1 yes no . . . . 45.012 . 80.868 . 38.742 . -0.619 -0.220 -0.332 19 . 27373 1N1 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 45.540 . 81.939 . 38.102 . -0.869 0.949 0.183 20 . 27373 1N1 S S S S . S . . N 0 . . . 1 yes no . . . . 45.812 . 80.677 . 40.296 . -2.071 -1.087 -0.583 21 . 27373 1N1 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 48.393 . 83.626 . 41.104 . -5.211 -0.734 -0.182 22 . 27373 1N1 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 49.333 . 83.915 . 42.037 . -6.590 -0.729 0.056 23 . 27373 1N1 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 49.021 . 84.653 . 43.201 . -7.364 0.351 -0.351 24 . 27373 1N1 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 50.005 . 85.071 . 44.107 . -8.725 0.352 -0.115 25 . 27373 1N1 CL CL CL CL . CL . . N 0 . . . 0 no no . . . . 47.394 . 85.056 . 43.589 . -6.621 1.698 -1.156 26 . 27373 1N1 O O O O . O . . N 0 . . . 1 no no . . . . 47.726 . 81.705 . 42.092 . -4.988 1.309 0.665 27 . 27373 1N1 N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 42.097 . 76.905 . 39.975 . 3.917 1.518 0.407 28 . 27373 1N1 N4 N4 N4 N4 . N . . N 0 . . . 1 yes no . . . . 43.764 . 78.558 . 40.012 . 1.641 1.161 0.433 29 . 27373 1N1 N5 N5 N5 N5 . N . . N 0 . . . 1 no no . . . . 40.490 . 76.717 . 38.165 . 5.409 0.047 -0.680 30 . 27373 1N1 C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 39.622 . 74.410 . 37.799 . 7.790 0.615 -0.673 31 . 27373 1N1 C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 39.911 . 75.979 . 35.896 . 7.114 -1.709 -0.711 32 . 27373 1N1 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 37.496 . 75.015 . 34.261 . 10.310 -0.893 1.651 33 . 27373 1N1 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 47.186 . 83.453 . 38.463 . -2.434 2.193 0.832 34 . 27373 1N1 H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 52.113 . 85.044 . 44.509 . -10.382 -0.721 0.705 35 . 27373 1N1 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 52.671 . 83.609 . 42.577 . -9.016 -2.633 1.433 36 . 27373 1N1 H101 H101 H101 H101 . H . . N 0 . . . 0 no no . . . . 50.996 . 81.671 . 40.831 . -6.309 -3.716 0.342 37 . 27373 1N1 H102 H102 H102 H102 . H . . N 0 . . . 0 no no . . . . 50.371 . 82.984 . 39.777 . -5.345 -2.638 1.379 38 . 27373 1N1 H103 H103 H103 H103 . H . . N 0 . . . 0 no no . . . . 52.084 . 83.006 . 40.318 . -6.801 -3.429 2.028 39 . 27373 1N1 H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 41.919 . 78.846 . 37.189 . 3.166 -1.264 -1.264 40 . 27373 1N1 H151 H151 H151 H151 . H . . N 0 . . . 0 no no . . . . 42.972 . 76.268 . 42.276 . 2.374 3.978 0.903 41 . 27373 1N1 H152 H152 H152 H152 . H . . N 0 . . . 0 no no . . . . 44.647 . 76.765 . 41.862 . 1.634 3.023 2.211 42 . 27373 1N1 H153 H153 H153 H153 . H . . N 0 . . . 0 no no . . . . 43.521 . 77.944 . 42.617 . 3.392 3.296 2.194 43 . 27373 1N1 H161 H161 H161 H161 . H . . N 0 . . . 0 no no . . . . 40.442 . 75.210 . 39.644 . 6.151 2.009 -0.546 44 . 27373 1N1 H162 H162 H162 H162 . H . . N 0 . . . 0 no no . . . . 38.837 . 75.887 . 39.184 . 6.385 1.013 0.911 45 . 27373 1N1 H191 H191 H191 H191 . H . . N 0 . . . 0 no no . . . . 38.870 . 77.484 . 37.049 . 5.701 -1.338 0.874 46 . 27373 1N1 H192 H192 H192 H192 . H . . N 0 . . . 0 no no . . . . 40.498 . 77.979 . 36.472 . 4.983 -2.010 -0.610 47 . 27373 1N1 H201 H201 H201 H201 . H . . N 0 . . . 0 no no . . . . 40.268 . 73.645 . 35.180 . 9.575 -2.213 -0.503 48 . 27373 1N1 H202 H202 H202 H202 . H . . N 0 . . . 0 no no . . . . 38.879 . 72.831 . 36.026 . 9.642 -0.842 -1.636 49 . 27373 1N1 H211 H211 H211 H211 . H . . N 0 . . . 0 no no . . . . 39.030 . 73.998 . 33.365 . 11.487 -0.659 -0.031 50 . 27373 1N1 H212 H212 H212 H212 . H . . N 0 . . . 0 no no . . . . 37.734 . 72.987 . 34.124 . 10.313 0.645 0.271 51 . 27373 1N1 HN HN HN HN . H . . N 0 . . . 1 no no . . . . 43.633 . 80.393 . 37.359 . 0.745 -1.545 -1.088 52 . 27373 1N1 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 48.224 . 84.277 . 40.364 . -4.797 -1.492 -0.623 53 . 27373 1N1 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 49.748 . 85.653 . 44.979 . -9.327 1.190 -0.432 54 . 27373 1N1 H171 H171 H171 H171 . H . . N 0 . . . 0 no no . . . . 38.870 . 73.723 . 38.213 . 8.528 1.313 -0.279 55 . 27373 1N1 H172 H172 H172 H172 . H . . N 0 . . . 0 no no . . . . 40.589 . 73.903 . 37.670 . 7.810 0.641 -1.763 56 . 27373 1N1 H181 H181 H181 H181 . H . . N 0 . . . 0 no no . . . . 40.948 . 75.666 . 35.706 . 7.127 -1.709 -1.800 57 . 27373 1N1 H182 H182 H182 H182 . H . . N 0 . . . 0 no no . . . . 39.444 . 76.296 . 34.952 . 7.360 -2.705 -0.343 58 . 27373 1N1 HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 36.993 . 75.055 . 33.456 . 10.920 -0.489 2.283 59 . 27373 1N1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 C2 yes N 1 . 27373 1N1 2 . SING C1 N1 yes N 2 . 27373 1N1 3 . SING C1 H1 no N 3 . 27373 1N1 4 . SING C2 C3 no N 4 . 27373 1N1 5 . SING C2 S yes N 5 . 27373 1N1 6 . SING C3 N2 no N 6 . 27373 1N1 7 . DOUB C3 O no N 7 . 27373 1N1 8 . SING N6 C20 no N 8 . 27373 1N1 9 . SING N6 C17 no N 9 . 27373 1N1 10 . SING N6 C18 no N 10 . 27373 1N1 11 . DOUB C7 C8 yes N 11 . 27373 1N1 12 . SING C7 C6 yes N 12 . 27373 1N1 13 . SING C7 H7 no N 13 . 27373 1N1 14 . SING C8 C9 yes N 14 . 27373 1N1 15 . SING C8 H8 no N 15 . 27373 1N1 16 . SING C9 C10 no N 16 . 27373 1N1 17 . DOUB C9 C4 yes N 17 . 27373 1N1 18 . SING C10 H101 no N 18 . 27373 1N1 19 . SING C10 H102 no N 19 . 27373 1N1 20 . SING C10 H103 no N 20 . 27373 1N1 21 . SING C11 C12 yes N 21 . 27373 1N1 22 . SING C11 N no N 22 . 27373 1N1 23 . DOUB C11 N4 yes N 23 . 27373 1N1 24 . DOUB C12 C13 yes N 24 . 27373 1N1 25 . SING C12 H12 no N 25 . 27373 1N1 26 . SING C13 N3 yes N 26 . 27373 1N1 27 . SING C13 N5 no N 27 . 27373 1N1 28 . SING C14 C15 no N 28 . 27373 1N1 29 . DOUB C14 N3 yes N 29 . 27373 1N1 30 . SING C14 N4 yes N 30 . 27373 1N1 31 . SING C15 H151 no N 31 . 27373 1N1 32 . SING C15 H152 no N 32 . 27373 1N1 33 . SING C15 H153 no N 33 . 27373 1N1 34 . SING C16 N5 no N 34 . 27373 1N1 35 . SING C16 C17 no N 35 . 27373 1N1 36 . SING C16 H161 no N 36 . 27373 1N1 37 . SING C16 H162 no N 37 . 27373 1N1 38 . SING C19 N5 no N 38 . 27373 1N1 39 . SING C19 C18 no N 39 . 27373 1N1 40 . SING C19 H191 no N 40 . 27373 1N1 41 . SING C19 H192 no N 41 . 27373 1N1 42 . SING C20 C21 no N 42 . 27373 1N1 43 . SING C20 H201 no N 43 . 27373 1N1 44 . SING C20 H202 no N 44 . 27373 1N1 45 . SING C21 O1 no N 45 . 27373 1N1 46 . SING C21 H211 no N 46 . 27373 1N1 47 . SING C21 H212 no N 47 . 27373 1N1 48 . SING N C no N 48 . 27373 1N1 49 . SING N HN no N 49 . 27373 1N1 50 . DOUB C N1 yes N 50 . 27373 1N1 51 . SING C S yes N 51 . 27373 1N1 52 . SING N2 C4 no N 52 . 27373 1N1 53 . SING N2 HN2 no N 53 . 27373 1N1 54 . SING C4 C5 yes N 54 . 27373 1N1 55 . DOUB C5 C6 yes N 55 . 27373 1N1 56 . SING C5 CL no N 56 . 27373 1N1 57 . SING C6 H6 no N 57 . 27373 1N1 58 . SING C17 H171 no N 58 . 27373 1N1 59 . SING C17 H172 no N 59 . 27373 1N1 60 . SING C18 H181 no N 60 . 27373 1N1 61 . SING C18 H182 no N 61 . 27373 1N1 62 . SING O1 HO1 no N 62 . 27373 1N1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_pSrcKD_15N-Phe-dasatinib _Sample.Sf_category sample _Sample.Sf_framecode pSrcKD_15N-Phe-dasatinib _Sample.Entry_ID 27373 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'in 20 mM Tris pH 8, 100 mM MES pH5.8, 250 mM NaCl, 10 mM DTT, 10% D2O' _Sample.Aggregate_sample_number 7 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Src kinase domain' [U-15N]-Phe . . 1 $Src_kinase_domain . . 0.2 . . mM . . . . 27373 2 2 dasatinib 'natural abundance' . . . . . . 0.5 . . mM . . . . 27373 2 3 Tris 'natural abundance' . . . . . . 20.0 . . mM . . . . 27373 2 4 MES 'natural abundance' . . . . . . 100.0 . . mM . . . . 27373 2 5 NaCl 'natural abundance' . . . . . . 250.0 . . mM . . . . 27373 2 6 DTT 'natural abundance' . . . . . . 10.0 . . mM . . . . 27373 2 stop_ save_ save_pSrcKD_15N-Tyr-dasatinib _Sample.Sf_category sample _Sample.Sf_framecode pSrcKD_15N-Tyr-dasatinib _Sample.Entry_ID 27373 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'in 20 mM Tris pH 8, 100 mM MES pH5.8, 250 mM NaCl, 10 mM DTT, 10% D2O' _Sample.Aggregate_sample_number 7 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Src kinase domain' [U-15N]-Tyr . . 1 $Src_kinase_domain . . 0.2 . . mM . . . . 27373 3 2 dasatinib 'natural abundance' . . . . . . 0.5 . . mM . . . . 27373 3 3 Tris 'natural abundance' . . . . . . 20.0 . . mM . . . . 27373 3 4 MES 'natural abundance' . . . . . . 100.0 . . mM . . . . 27373 3 5 NaCl 'natural abundance' . . . . . . 250.0 . . mM . . . . 27373 3 6 DTT 'natural abundance' . . . . . . 10.0 . . mM . . . . 27373 3 stop_ save_ save_pSrcKD_15N-Val-dasatinib _Sample.Sf_category sample _Sample.Sf_framecode pSrcKD_15N-Val-dasatinib _Sample.Entry_ID 27373 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'in 20 mM Tris pH 8, 100 mM MES pH5.8, 250 mM NaCl, 10 mM DTT, 10% D2O' _Sample.Aggregate_sample_number 7 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Src kinase domain' [U-15N]-Val . . 1 $Src_kinase_domain . . 0.2 . . mM . . . . 27373 4 2 dasatinib 'natural abundance' . . . . . . 0.5 . . mM . . . . 27373 4 3 Tris 'natural abundance' . . . . . . 20.0 . . mM . . . . 27373 4 4 MES 'natural abundance' . . . . . . 100.0 . . mM . . . . 27373 4 5 NaCl 'natural abundance' . . . . . . 250.0 . . mM . . . . 27373 4 6 DTT 'natural abundance' . . . . . . 10.0 . . mM . . . . 27373 4 stop_ save_ save_pSrcKD_2H_15N_13C_dasatinib _Sample.Sf_category sample _Sample.Sf_framecode pSrcKD_2H_15N_13C_dasatinib _Sample.Entry_ID 27373 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'in 20 mM Tris pH 8, 100 mM MES pH5.8, 250 mM NaCl, 10 mM DTT, 10% D2O' _Sample.Aggregate_sample_number 7 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Src kinase domain' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $Src_kinase_domain . . 0.2 . . mM . . . . 27373 1 2 dasatinib 'natural abundance' . . . . . . 0.5 . . mM . . . . 27373 1 3 Tris 'natural abundance' . . . . . . 20.0 . . mM . . . . 27373 1 4 MES 'natural abundance' . . . . . . 100.0 . . mM . . . . 27373 1 5 NaCl 'natural abundance' . . . . . . 250.0 . . mM . . . . 27373 1 6 DTT 'natural abundance' . . . . . . 10.0 . . mM . . . . 27373 1 stop_ save_ ####################### # Sample conditions # ####################### save_CondSet1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode CondSet1 _Sample_condition_list.Entry_ID 27373 _Sample_condition_list.ID 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' 0.250 . M 27373 1 pH 5.800 . pH 27373 1 pressure 1.000 . atm 27373 1 temperature 303.000 . K 27373 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 27373 _Software.ID 1 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version 2.4.2 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 27373 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27373 1 stop_ save_ save_NMRpipe _Software.Sf_category software _Software.Sf_framecode NMRpipe _Software.Entry_ID 27373 _Software.ID 2 _Software.Type . _Software.Name NMRpipe _Software.Version unknown _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio et al' . . 27373 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 27373 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27373 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version unknown _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 27373 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data aqcuisition, processing' 27373 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_900 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_900 _NMR_spectrometer.Entry_ID 27373 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_Bruker_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_600 _NMR_spectrometer.Entry_ID 27373 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_Bruker_800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_800 _NMR_spectrometer.Entry_ID 27373 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27373 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 Bruker_900 Bruker Avance . 900 . . . 27373 1 2 Bruker_600 Bruker Avance . 600 . . . 27373 1 3 Bruker_800 Bruker Avance . 800 . . . 27373 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27373 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $pSrcKD_2H_15N_13C_dasatinib isotropic . . 1 $CondSet1 . . . 1 $Bruker_900 . . . . . . . . . . . . . . . . 27373 1 2 '3D HN(CO)CA' no . . . . . . . . . . 1 $pSrcKD_2H_15N_13C_dasatinib isotropic . . 1 $CondSet1 . . . 2 $Bruker_600 . . . . . . . . . . . . . . . . 27373 1 3 '3D HNCO' no . . . . . . . . . . 1 $pSrcKD_2H_15N_13C_dasatinib isotropic . . 1 $CondSet1 . . . 2 $Bruker_600 . . . . . . . . . . . . . . . . 27373 1 4 HNcaCO no . . . . . . . . . . 1 $pSrcKD_2H_15N_13C_dasatinib isotropic . . 1 $CondSet1 . . . 2 $Bruker_600 . . . . . . . . . . . . . . . . 27373 1 5 '3D HNCA' no . . . . . . . . . . 1 $pSrcKD_2H_15N_13C_dasatinib isotropic . . 1 $CondSet1 . . . 1 $Bruker_900 . . . . . . . . . . . . . . . . 27373 1 6 '3D HNCACB' no . . . . . . . . . . 1 $pSrcKD_2H_15N_13C_dasatinib isotropic . . 1 $CondSet1 . . . 1 $Bruker_900 . . . . . . . . . . . . . . . . 27373 1 7 H[N[co[{CA|ca[C]}]]] no . . . . . . . . . . 1 $pSrcKD_2H_15N_13C_dasatinib isotropic . . 1 $CondSet1 . . . 2 $Bruker_600 . . . . . . . . . . . . . . . . 27373 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $pSrcKD_2H_15N_13C_dasatinib isotropic . . 1 $CondSet1 . . . 1 $Bruker_900 . . . . . . . . . . . . . . . . 27373 1 9 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 2 $pSrcKD_15N-Phe-dasatinib isotropic . . 1 $CondSet1 . . . 3 $Bruker_800 . . . . . . . . . . . . . . . . 27373 1 10 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 3 $pSrcKD_15N-Tyr-dasatinib isotropic . . 1 $CondSet1 . . . 3 $Bruker_800 . . . . . . . . . . . . . . . . 27373 1 11 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 4 $pSrcKD_15N-Val-dasatinib isotropic . . 1 $CondSet1 . . . 3 $Bruker_800 . . . . . . . . . . . . . . . . 27373 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27373 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP H . . . . ppm 0.00 internal indirect 0.251 . . . . . 27373 1 H 1 TSP H . . . . ppm 0.00 internal indirect 1.000 . . . . . 27373 1 N 15 TSP H . . . . ppm 0.00 internal indirect 0.101 . . . . . 27373 1 stop_ save_ save_chemical_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_2 _Chem_shift_reference.Entry_ID 27373 _Chem_shift_reference.ID 2 _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 H . . . . ppm 4.77 internal indirect 0.251 . . . . . 27373 2 H 1 water H . . . . ppm 4.77 internal indirect 1.000 . . . . . 27373 2 N 15 water H . . . . ppm 4.77 internal indirect 0.101 . . . . . 27373 2 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_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 27373 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $CondSet1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC/HMQC' 1 $pSrcKD_2H_15N_13C_dasatinib isotropic 27373 1 2 '3D HN(CO)CA' 1 $pSrcKD_2H_15N_13C_dasatinib isotropic 27373 1 3 '3D HNCO' 1 $pSrcKD_2H_15N_13C_dasatinib isotropic 27373 1 4 HNcaCO 1 $pSrcKD_2H_15N_13C_dasatinib isotropic 27373 1 5 '3D HNCA' 1 $pSrcKD_2H_15N_13C_dasatinib isotropic 27373 1 6 '3D HNCACB' 1 $pSrcKD_2H_15N_13C_dasatinib isotropic 27373 1 7 H[N[co[{CA|ca[C]}]]] 1 $pSrcKD_2H_15N_13C_dasatinib isotropic 27373 1 8 '3D 1H-15N NOESY' 1 $pSrcKD_2H_15N_13C_dasatinib isotropic 27373 1 9 '2D 1H-15N HSQC/HMQC' 2 $pSrcKD_15N-Phe-dasatinib isotropic 27373 1 10 '2D 1H-15N HSQC/HMQC' 3 $pSrcKD_15N-Tyr-dasatinib isotropic 27373 1 11 '2D 1H-15N HSQC/HMQC' 4 $pSrcKD_15N-Val-dasatinib isotropic 27373 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $NMRpipe . . 27373 1 3 $TOPSPIN . . 27373 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 3 3 MET C C 13 175.999 . . 1 . . 1265 . . 250 MET C . 27373 1 2 . 1 1 3 3 MET CA C 13 55.203 0.003 . 1 . . 1263 . . 250 MET CA . 27373 1 3 . 1 1 3 3 MET CB C 13 31.786 0.018 . 1 . . 1264 . . 250 MET CB . 27373 1 4 . 1 1 4 4 GLN H H 1 8.183 0.01 . 1 . . 1200 . . 251 GLN H . 27373 1 5 . 1 1 4 4 GLN C C 13 176.114 0.022 . 1 . . 1199 . . 251 GLN C . 27373 1 6 . 1 1 4 4 GLN CA C 13 55.610 0.066 . 1 . . 605 . . 251 GLN CA . 27373 1 7 . 1 1 4 4 GLN CB C 13 28.611 0.016 . 1 . . 606 . . 251 GLN CB . 27373 1 8 . 1 1 4 4 GLN N N 15 122.368 0.09 . 1 . . 1201 . . 251 GLN N . 27373 1 9 . 1 1 5 5 THR H H 1 7.861 0.007 . 1 . . 37 . . 252 THR H . 27373 1 10 . 1 1 5 5 THR C C 13 174.510 0.01 . 1 . . 604 . . 252 THR C . 27373 1 11 . 1 1 5 5 THR CA C 13 61.585 0.09 . 1 . . 602 . . 252 THR CA . 27373 1 12 . 1 1 5 5 THR CB C 13 69.202 0.088 . 1 . . 603 . . 252 THR CB . 27373 1 13 . 1 1 5 5 THR N N 15 115.792 0.173 . 1 . . 38 . . 252 THR N . 27373 1 14 . 1 1 6 6 GLN H H 1 8.094 0.012 . 1 . . 578 . . 253 GLN H . 27373 1 15 . 1 1 6 6 GLN C C 13 176.265 0.009 . 1 . . 601 . . 253 GLN C . 27373 1 16 . 1 1 6 6 GLN CA C 13 55.611 0.069 . 1 . . 599 . . 253 GLN CA . 27373 1 17 . 1 1 6 6 GLN CB C 13 28.618 0.023 . 1 . . 600 . . 253 GLN CB . 27373 1 18 . 1 1 6 6 GLN N N 15 122.797 0.132 . 1 . . 579 . . 253 GLN N . 27373 1 19 . 1 1 7 7 GLY H H 1 8.065 0.004 . 1 . . 17 . . 254 GLY H . 27373 1 20 . 1 1 7 7 GLY C C 13 173.788 0.003 . 1 . . 598 . . 254 GLY C . 27373 1 21 . 1 1 7 7 GLY CA C 13 44.807 0.083 . 1 . . 597 . . 254 GLY CA . 27373 1 22 . 1 1 7 7 GLY N N 15 110.270 0.117 . 1 . . 18 . . 254 GLY N . 27373 1 23 . 1 1 8 8 LEU H H 1 7.738 0.004 . 1 . . 273 . . 255 LEU H . 27373 1 24 . 1 1 8 8 LEU C C 13 176.998 0.039 . 1 . . 594 . . 255 LEU C . 27373 1 25 . 1 1 8 8 LEU CA C 13 54.535 0.057 . 1 . . 592 . . 255 LEU CA . 27373 1 26 . 1 1 8 8 LEU CB C 13 41.384 0.08 . 1 . . 593 . . 255 LEU CB . 27373 1 27 . 1 1 8 8 LEU N N 15 121.782 0.216 . 1 . . 274 . . 255 LEU N . 27373 1 28 . 1 1 9 9 ALA H H 1 7.914 0.005 . 1 . . 201 . . 256 ALA H . 27373 1 29 . 1 1 9 9 ALA C C 13 177.506 0.004 . 1 . . 591 . . 256 ALA C . 27373 1 30 . 1 1 9 9 ALA CA C 13 51.826 0.074 . 1 . . 589 . . 256 ALA CA . 27373 1 31 . 1 1 9 9 ALA CB C 13 18.422 0.063 . 1 . . 590 . . 256 ALA CB . 27373 1 32 . 1 1 9 9 ALA N N 15 125.146 0.092 . 1 . . 202 . . 256 ALA N . 27373 1 33 . 1 1 10 10 LYS H H 1 7.897 0.006 . 1 . . 271 . . 257 LYS H . 27373 1 34 . 1 1 10 10 LYS C C 13 176.166 0.028 . 1 . . 588 . . 257 LYS C . 27373 1 35 . 1 1 10 10 LYS CA C 13 55.641 0.061 . 1 . . 586 . . 257 LYS CA . 27373 1 36 . 1 1 10 10 LYS CB C 13 32.307 0.066 . 1 . . 587 . . 257 LYS CB . 27373 1 37 . 1 1 10 10 LYS N N 15 120.998 0.119 . 1 . . 272 . . 257 LYS N . 27373 1 38 . 1 1 11 11 ASP H H 1 8.062 0.01 . 1 . . 417 . . 258 ASP H . 27373 1 39 . 1 1 11 11 ASP C C 13 177.130 0.041 . 1 . . 585 . . 258 ASP C . 27373 1 40 . 1 1 11 11 ASP CA C 13 52.869 0.026 . 1 . . 581 . . 258 ASP CA . 27373 1 41 . 1 1 11 11 ASP CB C 13 41.613 0.102 . 1 . . 582 . . 258 ASP CB . 27373 1 42 . 1 1 11 11 ASP N N 15 122.707 0.123 . 1 . . 418 . . 258 ASP N . 27373 1 43 . 1 1 12 12 ALA H H 1 7.938 0.011 . 1 . . 267 . . 259 ALA H . 27373 1 44 . 1 1 12 12 ALA C C 13 177.922 0.044 . 1 . . 584 . . 259 ALA C . 27373 1 45 . 1 1 12 12 ALA CA C 13 53.413 0.109 . 1 . . 580 . . 259 ALA CA . 27373 1 46 . 1 1 12 12 ALA CB C 13 17.884 0.081 . 1 . . 583 . . 259 ALA CB . 27373 1 47 . 1 1 12 12 ALA N N 15 122.023 0.192 . 1 . . 268 . . 259 ALA N . 27373 1 48 . 1 1 13 13 TRP H H 1 8.066 0.022 . 1 . . 151 . . 260 TRP H . 27373 1 49 . 1 1 13 13 TRP C C 13 175.752 0.009 . 1 . . 1202 . . 260 TRP C . 27373 1 50 . 1 1 13 13 TRP CA C 13 57.487 0.091 . 1 . . 1204 . . 260 TRP CA . 27373 1 51 . 1 1 13 13 TRP CB C 13 28.611 0.005 . 1 . . 1203 . . 260 TRP CB . 27373 1 52 . 1 1 13 13 TRP N N 15 117.871 0.153 . 1 . . 152 . . 260 TRP N . 27373 1 53 . 1 1 14 14 GLU H H 1 7.170 0.012 . 1 . . 303 . . 261 GLU H . 27373 1 54 . 1 1 14 14 GLU C C 13 177.727 0.001 . 1 . . 1207 . . 261 GLU C . 27373 1 55 . 1 1 14 14 GLU CA C 13 56.082 0.066 . 1 . . 1205 . . 261 GLU CA . 27373 1 56 . 1 1 14 14 GLU CB C 13 29.163 0.126 . 1 . . 1206 . . 261 GLU CB . 27373 1 57 . 1 1 14 14 GLU N N 15 121.540 0.087 . 1 . . 304 . . 261 GLU N . 27373 1 58 . 1 1 15 15 ILE H H 1 7.792 0.01 . 1 . . 279 . . 262 ILE H . 27373 1 59 . 1 1 15 15 ILE C C 13 173.286 . . 1 . . 1210 . . 262 ILE C . 27373 1 60 . 1 1 15 15 ILE CA C 13 58.062 0.012 . 1 . . 1209 . . 262 ILE CA . 27373 1 61 . 1 1 15 15 ILE CB C 13 38.952 . . 1 . . 1208 . . 262 ILE CB . 27373 1 62 . 1 1 15 15 ILE N N 15 120.561 0.116 . 1 . . 280 . . 262 ILE N . 27373 1 63 . 1 1 16 16 PRO C C 13 179.620 0.03 . 1 . . 674 . . 263 PRO C . 27373 1 64 . 1 1 16 16 PRO CA C 13 61.344 0.09 . 1 . . 671 . . 263 PRO CA . 27373 1 65 . 1 1 16 16 PRO CB C 13 31.218 0.006 . 1 . . 675 . . 263 PRO CB . 27373 1 66 . 1 1 17 17 ARG H H 1 9.073 0.008 . 1 . . 101 . . 264 ARG H . 27373 1 67 . 1 1 17 17 ARG C C 13 177.944 0.034 . 1 . . 673 . . 264 ARG C . 27373 1 68 . 1 1 17 17 ARG CA C 13 59.374 0.065 . 1 . . 670 . . 264 ARG CA . 27373 1 69 . 1 1 17 17 ARG CB C 13 28.929 0.032 . 1 . . 672 . . 264 ARG CB . 27373 1 70 . 1 1 17 17 ARG N N 15 128.880 0.106 . 1 . . 102 . . 264 ARG N . 27373 1 71 . 1 1 18 18 GLU H H 1 9.048 0.011 . 1 . . 55 . . 265 GLU H . 27373 1 72 . 1 1 18 18 GLU C C 13 176.693 0.054 . 1 . . 678 . . 265 GLU C . 27373 1 73 . 1 1 18 18 GLU CA C 13 58.080 0.067 . 1 . . 676 . . 265 GLU CA . 27373 1 74 . 1 1 18 18 GLU CB C 13 27.076 0.15 . 1 . . 677 . . 265 GLU CB . 27373 1 75 . 1 1 18 18 GLU N N 15 115.652 0.134 . 1 . . 56 . . 265 GLU N . 27373 1 76 . 1 1 19 19 SER H H 1 7.512 0.009 . 1 . . 207 . . 266 SER H . 27373 1 77 . 1 1 19 19 SER C C 13 173.282 0.071 . 1 . . 681 . . 266 SER C . 27373 1 78 . 1 1 19 19 SER CA C 13 59.611 0.101 . 1 . . 679 . . 266 SER CA . 27373 1 79 . 1 1 19 19 SER CB C 13 63.749 0.067 . 1 . . 680 . . 266 SER CB . 27373 1 80 . 1 1 19 19 SER N N 15 115.005 0.148 . 1 . . 208 . . 266 SER N . 27373 1 81 . 1 1 20 20 LEU H H 1 7.510 0.011 . 1 . . 249 . . 267 LEU H . 27373 1 82 . 1 1 20 20 LEU C C 13 175.894 0.026 . 1 . . 684 . . 267 LEU C . 27373 1 83 . 1 1 20 20 LEU CA C 13 52.935 0.085 . 1 . . 682 . . 267 LEU CA . 27373 1 84 . 1 1 20 20 LEU CB C 13 44.710 0.076 . 1 . . 683 . . 267 LEU CB . 27373 1 85 . 1 1 20 20 LEU N N 15 123.590 0.111 . 1 . . 250 . . 267 LEU N . 27373 1 86 . 1 1 21 21 ARG H H 1 8.135 0.007 . 1 . . 609 . . 268 ARG H . 27373 1 87 . 1 1 21 21 ARG C C 13 174.719 0.009 . 1 . . 687 . . 268 ARG C . 27373 1 88 . 1 1 21 21 ARG CA C 13 54.167 0.08 . 1 . . 685 . . 268 ARG CA . 27373 1 89 . 1 1 21 21 ARG CB C 13 31.759 0.091 . 1 . . 686 . . 268 ARG CB . 27373 1 90 . 1 1 21 21 ARG N N 15 120.953 0.097 . 1 . . 610 . . 268 ARG N . 27373 1 91 . 1 1 22 22 LEU H H 1 8.375 0.005 . 1 . . 115 . . 269 LEU H . 27373 1 92 . 1 1 22 22 LEU C C 13 176.246 0.016 . 1 . . 688 . . 269 LEU C . 27373 1 93 . 1 1 22 22 LEU CA C 13 56.786 0.029 . 1 . . 689 . . 269 LEU CA . 27373 1 94 . 1 1 22 22 LEU CB C 13 38.853 0.083 . 1 . . 690 . . 269 LEU CB . 27373 1 95 . 1 1 22 22 LEU N N 15 128.855 0.114 . 1 . . 116 . . 269 LEU N . 27373 1 96 . 1 1 23 23 GLU H H 1 8.320 0.017 . 1 . . 607 . . 270 GLU H . 27373 1 97 . 1 1 23 23 GLU C C 13 176.183 0.025 . 1 . . 637 . . 270 GLU C . 27373 1 98 . 1 1 23 23 GLU CA C 13 58.299 0.075 . 1 . . 635 . . 270 GLU CA . 27373 1 99 . 1 1 23 23 GLU CB C 13 31.501 0.025 . 1 . . 636 . . 270 GLU CB . 27373 1 100 . 1 1 23 23 GLU N N 15 121.854 0.062 . 1 . . 608 . . 270 GLU N . 27373 1 101 . 1 1 24 24 VAL H H 1 7.786 0.007 . 1 . . 163 . . 271 VAL H . 27373 1 102 . 1 1 24 24 VAL C C 13 173.288 0.012 . 1 . . 634 . . 271 VAL C . 27373 1 103 . 1 1 24 24 VAL CA C 13 60.635 0.076 . 1 . . 631 . . 271 VAL CA . 27373 1 104 . 1 1 24 24 VAL CB C 13 35.795 0.087 . 1 . . 632 . . 271 VAL CB . 27373 1 105 . 1 1 24 24 VAL N N 15 117.851 0.263 . 1 . . 164 . . 271 VAL N . 27373 1 106 . 1 1 25 25 LYS H H 1 8.165 0.006 . 1 . . 113 . . 272 LYS H . 27373 1 107 . 1 1 25 25 LYS C C 13 175.591 0.004 . 1 . . 633 . . 272 LYS C . 27373 1 108 . 1 1 25 25 LYS CA C 13 56.979 0.047 . 1 . . 630 . . 272 LYS CA . 27373 1 109 . 1 1 25 25 LYS CB C 13 29.865 0.118 . 1 . . 629 . . 272 LYS CB . 27373 1 110 . 1 1 25 25 LYS N N 15 131.958 0.115 . 1 . . 114 . . 272 LYS N . 27373 1 111 . 1 1 26 26 LEU H H 1 8.871 0.012 . 1 . . 103 . . 273 LEU H . 27373 1 112 . 1 1 26 26 LEU C C 13 177.203 0.066 . 1 . . 628 . . 273 LEU C . 27373 1 113 . 1 1 26 26 LEU CA C 13 54.467 0.049 . 1 . . 626 . . 273 LEU CA . 27373 1 114 . 1 1 26 26 LEU CB C 13 42.185 0.103 . 1 . . 627 . . 273 LEU CB . 27373 1 115 . 1 1 26 26 LEU N N 15 128.631 0.132 . 1 . . 104 . . 273 LEU N . 27373 1 116 . 1 1 27 27 GLY H H 1 7.380 0.016 . 1 . . 181 . . 274 GLY H . 27373 1 117 . 1 1 27 27 GLY C C 13 170.809 0.04 . 1 . . 625 . . 274 GLY C . 27373 1 118 . 1 1 27 27 GLY CA C 13 44.865 0.099 . 1 . . 624 . . 274 GLY CA . 27373 1 119 . 1 1 27 27 GLY N N 15 104.827 0.147 . 1 . . 182 . . 274 GLY N . 27373 1 120 . 1 1 28 28 GLN H H 1 8.084 0.009 . 1 . . 193 . . 275 GLN H . 27373 1 121 . 1 1 28 28 GLN C C 13 173.914 0.028 . 1 . . 622 . . 275 GLN C . 27373 1 122 . 1 1 28 28 GLN CA C 13 54.636 0.087 . 1 . . 620 . . 275 GLN CA . 27373 1 123 . 1 1 28 28 GLN CB C 13 30.810 0.042 . 1 . . 621 . . 275 GLN CB . 27373 1 124 . 1 1 28 28 GLN N N 15 116.877 0.134 . 1 . . 194 . . 275 GLN N . 27373 1 125 . 1 1 29 29 GLY H H 1 7.998 0.008 . 1 . . 19 . . 276 GLY H . 27373 1 126 . 1 1 29 29 GLY C C 13 174.118 . . 1 . . 623 . . 276 GLY C . 27373 1 127 . 1 1 29 29 GLY CA C 13 44.117 0.09 . 1 . . 619 . . 276 GLY CA . 27373 1 128 . 1 1 29 29 GLY N N 15 110.654 0.134 . 1 . . 20 . . 276 GLY N . 27373 1 129 . 1 1 30 30 CYS H H 1 8.358 0.012 . 1 . . 369 . . 277 CYS H . 27373 1 130 . 1 1 30 30 CYS C C 13 175.114 . . 1 . . 725 . . 277 CYS C . 27373 1 131 . 1 1 30 30 CYS CA C 13 60.519 0.013 . 1 . . 724 . . 277 CYS CA . 27373 1 132 . 1 1 30 30 CYS N N 15 118.699 0.109 . 1 . . 370 . . 277 CYS N . 27373 1 133 . 1 1 31 31 PHE H H 1 7.688 0.007 . 1 . . 3056 . . 278 PHE H . 27373 1 134 . 1 1 31 31 PHE C C 13 174.781 0.048 . 1 . . 723 . . 278 PHE C . 27373 1 135 . 1 1 31 31 PHE CA C 13 55.988 0.036 . 1 . . 722 . . 278 PHE CA . 27373 1 136 . 1 1 31 31 PHE N N 15 114.979 0.104 . 1 . . 3057 . . 278 PHE N . 27373 1 137 . 1 1 32 32 GLY H H 1 6.748 0.012 . 1 . . 171 . . 279 GLY H . 27373 1 138 . 1 1 32 32 GLY C C 13 172.286 0.044 . 1 . . 721 . . 279 GLY C . 27373 1 139 . 1 1 32 32 GLY CA C 13 44.899 0.185 . 1 . . 720 . . 279 GLY CA . 27373 1 140 . 1 1 32 32 GLY N N 15 106.243 0.1 . 1 . . 172 . . 279 GLY N . 27373 1 141 . 1 1 33 33 GLU H H 1 7.922 0.014 . 1 . . 157 . . 280 GLU H . 27373 1 142 . 1 1 33 33 GLU C C 13 174.668 0.006 . 1 . . 719 . . 280 GLU C . 27373 1 143 . 1 1 33 33 GLU CA C 13 54.218 0.093 . 1 . . 716 . . 280 GLU CA . 27373 1 144 . 1 1 33 33 GLU CB C 13 33.430 0.047 . 1 . . 718 . . 280 GLU CB . 27373 1 145 . 1 1 33 33 GLU N N 15 118.393 0.146 . 1 . . 158 . . 280 GLU N . 27373 1 146 . 1 1 34 34 VAL H H 1 7.910 0.007 . 1 . . 161 . . 281 VAL H . 27373 1 147 . 1 1 34 34 VAL C C 13 174.684 0.002 . 1 . . 715 . . 281 VAL C . 27373 1 148 . 1 1 34 34 VAL CA C 13 60.915 0.1 . 1 . . 458 . . 281 VAL CA . 27373 1 149 . 1 1 34 34 VAL CB C 13 33.191 0.033 . 1 . . 717 . . 281 VAL CB . 27373 1 150 . 1 1 34 34 VAL N N 15 119.178 0.088 . 1 . . 162 . . 281 VAL N . 27373 1 151 . 1 1 35 35 TRP H H 1 9.619 0.011 . 1 . . 87 . . 282 TRP H . 27373 1 152 . 1 1 35 35 TRP C C 13 175.288 0.012 . 1 . . 456 . . 282 TRP C . 27373 1 153 . 1 1 35 35 TRP CA C 13 56.075 0.089 . 1 . . 453 . . 282 TRP CA . 27373 1 154 . 1 1 35 35 TRP CB C 13 31.769 0.103 . 1 . . 457 . . 282 TRP CB . 27373 1 155 . 1 1 35 35 TRP N N 15 127.633 0.121 . 1 . . 88 . . 282 TRP N . 27373 1 156 . 1 1 36 36 MET H H 1 9.369 0.008 . 1 . . 65 . . 283 MET H . 27373 1 157 . 1 1 36 36 MET C C 13 176.460 0.011 . 1 . . 455 . . 283 MET C . 27373 1 158 . 1 1 36 36 MET CA C 13 54.026 0.063 . 1 . . 451 . . 283 MET CA . 27373 1 159 . 1 1 36 36 MET CB C 13 34.372 0.075 . 1 . . 452 . . 283 MET CB . 27373 1 160 . 1 1 36 36 MET N N 15 121.007 0.101 . 1 . . 66 . . 283 MET N . 27373 1 161 . 1 1 37 37 GLY H H 1 8.616 0.009 . 1 . . 49 . . 284 GLY H . 27373 1 162 . 1 1 37 37 GLY C C 13 172.115 0.03 . 1 . . 454 . . 284 GLY C . 27373 1 163 . 1 1 37 37 GLY CA C 13 45.682 0.087 . 1 . . 445 . . 284 GLY CA . 27373 1 164 . 1 1 37 37 GLY N N 15 115.760 0.094 . 1 . . 50 . . 284 GLY N . 27373 1 165 . 1 1 38 38 THR H H 1 8.320 0.008 . 1 . . 437 . . 285 THR H . 27373 1 166 . 1 1 38 38 THR C C 13 173.171 0.038 . 1 . . 449 . . 285 THR C . 27373 1 167 . 1 1 38 38 THR CA C 13 60.845 0.113 . 1 . . 442 . . 285 THR CA . 27373 1 168 . 1 1 38 38 THR CB C 13 71.334 0.117 . 1 . . 450 . . 285 THR CB . 27373 1 169 . 1 1 38 38 THR N N 15 115.175 0.132 . 1 . . 438 . . 285 THR N . 27373 1 170 . 1 1 39 39 TRP H H 1 9.417 0.009 . 1 . . 93 . . 286 TRP H . 27373 1 171 . 1 1 39 39 TRP C C 13 175.383 0.01 . 1 . . 448 . . 286 TRP C . 27373 1 172 . 1 1 39 39 TRP CA C 13 53.152 0.071 . 1 . . 441 . . 286 TRP CA . 27373 1 173 . 1 1 39 39 TRP CB C 13 32.395 0.079 . 1 . . 444 . . 286 TRP CB . 27373 1 174 . 1 1 39 39 TRP N N 15 129.115 0.17 . 1 . . 94 . . 286 TRP N . 27373 1 175 . 1 1 40 40 ASN H H 1 9.371 0.007 . 1 . . 73 . . 287 ASN H . 27373 1 176 . 1 1 40 40 ASN C C 13 175.429 0.021 . 1 . . 446 . . 287 ASN C . 27373 1 177 . 1 1 40 40 ASN CA C 13 53.835 0.062 . 1 . . 440 . . 287 ASN CA . 27373 1 178 . 1 1 40 40 ASN CB C 13 35.786 0.088 . 1 . . 443 . . 287 ASN CB . 27373 1 179 . 1 1 40 40 ASN N N 15 124.538 0.076 . 1 . . 74 . . 287 ASN N . 27373 1 180 . 1 1 41 41 GLY H H 1 8.624 0.005 . 1 . . 3 . . 288 GLY H . 27373 1 181 . 1 1 41 41 GLY C C 13 175.161 0.003 . 1 . . 447 . . 288 GLY C . 27373 1 182 . 1 1 41 41 GLY CA C 13 45.884 0.066 . 1 . . 439 . . 288 GLY CA . 27373 1 183 . 1 1 41 41 GLY N N 15 106.104 0.063 . 1 . . 4 . . 288 GLY N . 27373 1 184 . 1 1 42 42 THR H H 1 7.187 0.006 . 1 . . 185 . . 289 THR H . 27373 1 185 . 1 1 42 42 THR C C 13 174.666 0.027 . 1 . . 461 . . 289 THR C . 27373 1 186 . 1 1 42 42 THR CA C 13 62.019 0.165 . 1 . . 459 . . 289 THR CA . 27373 1 187 . 1 1 42 42 THR CB C 13 70.896 0.088 . 1 . . 460 . . 289 THR CB . 27373 1 188 . 1 1 42 42 THR N N 15 109.094 0.095 . 1 . . 186 . . 289 THR N . 27373 1 189 . 1 1 43 43 THR H H 1 7.610 0.01 . 1 . . 285 . . 290 THR H . 27373 1 190 . 1 1 43 43 THR C C 13 173.228 0.022 . 1 . . 464 . . 290 THR C . 27373 1 191 . 1 1 43 43 THR CA C 13 62.556 0.125 . 1 . . 462 . . 290 THR CA . 27373 1 192 . 1 1 43 43 THR CB C 13 70.112 0.093 . 1 . . 463 . . 290 THR CB . 27373 1 193 . 1 1 43 43 THR N N 15 120.324 0.169 . 1 . . 286 . . 290 THR N . 27373 1 194 . 1 1 44 44 ARG H H 1 8.917 0.005 . 1 . . 109 . . 291 ARG H . 27373 1 195 . 1 1 44 44 ARG C C 13 175.147 0.021 . 1 . . 467 . . 291 ARG C . 27373 1 196 . 1 1 44 44 ARG CA C 13 56.238 0.127 . 1 . . 465 . . 291 ARG CA . 27373 1 197 . 1 1 44 44 ARG CB C 13 28.587 0.11 . 1 . . 466 . . 291 ARG CB . 27373 1 198 . 1 1 44 44 ARG N N 15 131.764 0.081 . 1 . . 110 . . 291 ARG N . 27373 1 199 . 1 1 45 45 VAL H H 1 8.163 0.01 . 1 . . 189 . . 292 VAL H . 27373 1 200 . 1 1 45 45 VAL C C 13 174.302 0.038 . 1 . . 469 . . 292 VAL C . 27373 1 201 . 1 1 45 45 VAL CA C 13 59.121 0.092 . 1 . . 611 . . 292 VAL CA . 27373 1 202 . 1 1 45 45 VAL CB C 13 35.369 0.121 . 1 . . 613 . . 292 VAL CB . 27373 1 203 . 1 1 45 45 VAL N N 15 116.437 0.089 . 1 . . 190 . . 292 VAL N . 27373 1 204 . 1 1 46 46 ALA H H 1 8.122 0.009 . 1 . . 145 . . 293 ALA H . 27373 1 205 . 1 1 46 46 ALA C C 13 175.657 0.016 . 1 . . 475 . . 293 ALA C . 27373 1 206 . 1 1 46 46 ALA CA C 13 49.411 0.1 . 1 . . 470 . . 293 ALA CA . 27373 1 207 . 1 1 46 46 ALA CB C 13 21.258 0.142 . 1 . . 612 . . 293 ALA CB . 27373 1 208 . 1 1 46 46 ALA N N 15 121.608 0.126 . 1 . . 146 . . 293 ALA N . 27373 1 209 . 1 1 47 47 ILE H H 1 8.982 0.008 . 1 . . 79 . . 294 ILE H . 27373 1 210 . 1 1 47 47 ILE C C 13 174.000 0.011 . 1 . . 476 . . 294 ILE C . 27373 1 211 . 1 1 47 47 ILE CA C 13 59.932 0.086 . 1 . . 473 . . 294 ILE CA . 27373 1 212 . 1 1 47 47 ILE CB C 13 41.921 0.035 . 1 . . 474 . . 294 ILE CB . 27373 1 213 . 1 1 47 47 ILE N N 15 120.694 0.134 . 1 . . 80 . . 294 ILE N . 27373 1 214 . 1 1 48 48 LYS H H 1 9.244 0.005 . 1 . . 97 . . 295 LYS H . 27373 1 215 . 1 1 48 48 LYS C C 13 175.339 0.014 . 1 . . 669 . . 295 LYS C . 27373 1 216 . 1 1 48 48 LYS CA C 13 54.517 0.089 . 1 . . 667 . . 295 LYS CA . 27373 1 217 . 1 1 48 48 LYS CB C 13 35.703 . . 1 . . 668 . . 295 LYS CB . 27373 1 218 . 1 1 48 48 LYS N N 15 130.072 0.109 . 1 . . 98 . . 295 LYS N . 27373 1 219 . 1 1 49 49 THR H H 1 9.148 0.012 . 1 . . 63 . . 296 THR H . 27373 1 220 . 1 1 49 49 THR C C 13 172.096 0.055 . 1 . . 1035 . . 296 THR C . 27373 1 221 . 1 1 49 49 THR CA C 13 58.919 0.078 . 1 . . 1033 . . 296 THR CA . 27373 1 222 . 1 1 49 49 THR CB C 13 69.646 0.152 . 1 . . 1034 . . 296 THR CB . 27373 1 223 . 1 1 49 49 THR N N 15 118.924 0.144 . 1 . . 64 . . 296 THR N . 27373 1 224 . 1 1 50 50 LEU H H 1 7.285 0.011 . 1 . . 255 . . 297 LEU H . 27373 1 225 . 1 1 50 50 LEU C C 13 177.631 0.043 . 1 . . 1039 . . 297 LEU C . 27373 1 226 . 1 1 50 50 LEU CA C 13 52.521 0.117 . 1 . . 1036 . . 297 LEU CA . 27373 1 227 . 1 1 50 50 LEU CB C 13 40.857 0.015 . 1 . . 1037 . . 297 LEU CB . 27373 1 228 . 1 1 50 50 LEU N N 15 122.600 0.177 . 1 . . 256 . . 297 LEU N . 27373 1 229 . 1 1 51 51 LYS H H 1 8.770 0.014 . 1 . . 111 . . 298 LYS H . 27373 1 230 . 1 1 51 51 LYS C C 13 174.342 . . 1 . . 1040 . . 298 LYS C . 27373 1 231 . 1 1 51 51 LYS CA C 13 53.769 . . 1 . . 1038 . . 298 LYS CA . 27373 1 232 . 1 1 51 51 LYS N N 15 132.827 0.146 . 1 . . 112 . . 298 LYS N . 27373 1 233 . 1 1 52 52 PRO C C 13 177.555 0.035 . 1 . . 497 . . 299 PRO C . 27373 1 234 . 1 1 52 52 PRO CA C 13 63.556 0.096 . 1 . . 496 . . 299 PRO CA . 27373 1 235 . 1 1 52 52 PRO CB C 13 31.351 0.005 . 1 . . 495 . . 299 PRO CB . 27373 1 236 . 1 1 53 53 GLY H H 1 8.665 0.015 . 1 . . 9 . . 300 GLY H . 27373 1 237 . 1 1 53 53 GLY C C 13 175.554 0.008 . 1 . . 498 . . 300 GLY C . 27373 1 238 . 1 1 53 53 GLY CA C 13 45.048 0.037 . 1 . . 494 . . 300 GLY CA . 27373 1 239 . 1 1 53 53 GLY N N 15 111.497 0.125 . 1 . . 10 . . 300 GLY N . 27373 1 240 . 1 1 54 54 THR H H 1 7.661 0.006 . 1 . . 25 . . 301 THR H . 27373 1 241 . 1 1 54 54 THR C C 13 174.889 0.042 . 1 . . 501 . . 301 THR C . 27373 1 242 . 1 1 54 54 THR CA C 13 62.240 0.088 . 1 . . 499 . . 301 THR CA . 27373 1 243 . 1 1 54 54 THR CB C 13 68.770 . . 1 . . 500 . . 301 THR CB . 27373 1 244 . 1 1 54 54 THR N N 15 111.704 0.101 . 1 . . 26 . . 301 THR N . 27373 1 245 . 1 1 55 55 MET H H 1 7.477 0.012 . 1 . . 329 . . 302 MET H . 27373 1 246 . 1 1 55 55 MET C C 13 174.148 0.02 . 1 . . 504 . . 302 MET C . 27373 1 247 . 1 1 55 55 MET CA C 13 54.525 0.1 . 1 . . 502 . . 302 MET CA . 27373 1 248 . 1 1 55 55 MET CB C 13 34.589 0.099 . 1 . . 503 . . 302 MET CB . 27373 1 249 . 1 1 55 55 MET N N 15 120.240 0.098 . 1 . . 330 . . 302 MET N . 27373 1 250 . 1 1 56 56 SER H H 1 8.425 0.009 . 1 . . 131 . . 303 SER H . 27373 1 251 . 1 1 56 56 SER C C 13 173.302 . . 1 . . 507 . . 303 SER C . 27373 1 252 . 1 1 56 56 SER CA C 13 56.275 0.136 . 1 . . 505 . . 303 SER CA . 27373 1 253 . 1 1 56 56 SER CB C 13 62.186 . . 1 . . 506 . . 303 SER CB . 27373 1 254 . 1 1 56 56 SER N N 15 119.538 0.224 . 1 . . 132 . . 303 SER N . 27373 1 255 . 1 1 57 57 PRO C C 13 177.930 0.011 . 1 . . 1026 . . 304 PRO C . 27373 1 256 . 1 1 57 57 PRO CA C 13 65.531 0.083 . 1 . . 1022 . . 304 PRO CA . 27373 1 257 . 1 1 57 57 PRO CB C 13 30.886 0.008 . 1 . . 1024 . . 304 PRO CB . 27373 1 258 . 1 1 58 58 GLU H H 1 8.261 0.013 . 1 . . 39 . . 305 GLU H . 27373 1 259 . 1 1 58 58 GLU C C 13 178.925 0.035 . 1 . . 1025 . . 305 GLU C . 27373 1 260 . 1 1 58 58 GLU CA C 13 59.622 0.104 . 1 . . 1021 . . 305 GLU CA . 27373 1 261 . 1 1 58 58 GLU CB C 13 27.976 0.038 . 1 . . 1023 . . 305 GLU CB . 27373 1 262 . 1 1 58 58 GLU N N 15 115.193 0.101 . 1 . . 40 . . 305 GLU N . 27373 1 263 . 1 1 59 59 ALA H H 1 7.444 0.005 . 1 . . 247 . . 306 ALA H . 27373 1 264 . 1 1 59 59 ALA C C 13 180.321 0.021 . 1 . . 1030 . . 306 ALA C . 27373 1 265 . 1 1 59 59 ALA CA C 13 54.204 0.096 . 1 . . 1020 . . 306 ALA CA . 27373 1 266 . 1 1 59 59 ALA CB C 13 17.572 0.135 . 1 . . 1027 . . 306 ALA CB . 27373 1 267 . 1 1 59 59 ALA N N 15 122.618 0.131 . 1 . . 248 . . 306 ALA N . 27373 1 268 . 1 1 60 60 PHE H H 1 7.896 0.019 . 1 . . 595 . . 307 PHE H . 27373 1 269 . 1 1 60 60 PHE C C 13 178.218 0.042 . 1 . . 1032 . . 307 PHE C . 27373 1 270 . 1 1 60 60 PHE CA C 13 60.974 0.1 . 1 . . 1019 . . 307 PHE CA . 27373 1 271 . 1 1 60 60 PHE CB C 13 40.093 0.028 . 1 . . 1028 . . 307 PHE CB . 27373 1 272 . 1 1 60 60 PHE N N 15 121.105 0.134 . 1 . . 596 . . 307 PHE N . 27373 1 273 . 1 1 61 61 LEU H H 1 8.239 0.017 . 1 . . 1016 . . 308 LEU H . 27373 1 274 . 1 1 61 61 LEU C C 13 178.629 0.001 . 1 . . 1031 . . 308 LEU C . 27373 1 275 . 1 1 61 61 LEU CA C 13 55.779 0.065 . 1 . . 1018 . . 308 LEU CA . 27373 1 276 . 1 1 61 61 LEU CB C 13 40.932 0.157 . 1 . . 1029 . . 308 LEU CB . 27373 1 277 . 1 1 61 61 LEU N N 15 115.254 0.093 . 1 . . 1017 . . 308 LEU N . 27373 1 278 . 1 1 62 62 GLN H H 1 7.308 0.006 . 1 . . 253 . . 309 GLN H . 27373 1 279 . 1 1 62 62 GLN C C 13 177.691 0.064 . 1 . . 1015 . . 309 GLN C . 27373 1 280 . 1 1 62 62 GLN CA C 13 58.850 0.033 . 1 . . 1012 . . 309 GLN CA . 27373 1 281 . 1 1 62 62 GLN CB C 13 26.619 0.052 . 1 . . 1014 . . 309 GLN CB . 27373 1 282 . 1 1 62 62 GLN N N 15 123.000 0.147 . 1 . . 254 . . 309 GLN N . 27373 1 283 . 1 1 63 63 GLU H H 1 6.848 0.01 . 1 . . 347 . . 310 GLU H . 27373 1 284 . 1 1 63 63 GLU C C 13 177.513 0.026 . 1 . . 1011 . . 310 GLU C . 27373 1 285 . 1 1 63 63 GLU CA C 13 58.969 0.0 . 1 . . 1008 . . 310 GLU CA . 27373 1 286 . 1 1 63 63 GLU CB C 13 26.151 . . 1 . . 1013 . . 310 GLU CB . 27373 1 287 . 1 1 63 63 GLU N N 15 116.587 0.03 . 1 . . 348 . . 310 GLU N . 27373 1 288 . 1 1 64 64 ALA H H 1 6.2 0.006 . 1 . . 327 . . 311 ALA H . 27373 1 289 . 1 1 64 64 ALA C C 13 177.877 0.041 . 1 . . 1010 . . 311 ALA C . 27373 1 290 . 1 1 64 64 ALA CA C 13 53.851 0.032 . 1 . . 1006 . . 311 ALA CA . 27373 1 291 . 1 1 64 64 ALA CB C 13 16.673 0.136 . 1 . . 1009 . . 311 ALA CB . 27373 1 292 . 1 1 64 64 ALA N N 15 117.558 0.145 . 1 . . 328 . . 311 ALA N . 27373 1 293 . 1 1 65 65 GLN H H 1 7.511 0.008 . 1 . . 960 . . 312 GLN H . 27373 1 294 . 1 1 65 65 GLN C C 13 179.741 0.009 . 1 . . 1007 . . 312 GLN C . 27373 1 295 . 1 1 65 65 GLN CA C 13 58.012 0.08 . 1 . . 1003 . . 312 GLN CA . 27373 1 296 . 1 1 65 65 GLN CB C 13 27.188 0.138 . 1 . . 1005 . . 312 GLN CB . 27373 1 297 . 1 1 65 65 GLN N N 15 115.068 0.18 . 1 . . 961 . . 312 GLN N . 27373 1 298 . 1 1 66 66 VAL H H 1 7.153 0.009 . 1 . . 349 . . 313 VAL H . 27373 1 299 . 1 1 66 66 VAL C C 13 177.610 0.012 . 1 . . 1002 . . 313 VAL C . 27373 1 300 . 1 1 66 66 VAL CA C 13 65.682 0.118 . 1 . . 1001 . . 313 VAL CA . 27373 1 301 . 1 1 66 66 VAL CB C 13 30.774 . . 1 . . 1004 . . 313 VAL CB . 27373 1 302 . 1 1 66 66 VAL N N 15 118.214 0.171 . 1 . . 350 . . 313 VAL N . 27373 1 303 . 1 1 67 67 MET H H 1 6.864 0.008 . 1 . . 357 . . 314 MET H . 27373 1 304 . 1 1 67 67 MET C C 13 176.628 0.032 . 1 . . 999 . . 314 MET C . 27373 1 305 . 1 1 67 67 MET CA C 13 58.070 0.036 . 1 . . 998 . . 314 MET CA . 27373 1 306 . 1 1 67 67 MET CB C 13 34.395 0.124 . 1 . . 1000 . . 314 MET CB . 27373 1 307 . 1 1 67 67 MET N N 15 117.866 0.09 . 1 . . 358 . . 314 MET N . 27373 1 308 . 1 1 68 68 LYS H H 1 7.048 0.007 . 1 . . 341 . . 315 LYS H . 27373 1 309 . 1 1 68 68 LYS C C 13 177.563 0.029 . 1 . . 997 . . 315 LYS C . 27373 1 310 . 1 1 68 68 LYS CA C 13 58.550 0.071 . 1 . . 994 . . 315 LYS CA . 27373 1 311 . 1 1 68 68 LYS CB C 13 32.467 0.055 . 1 . . 996 . . 315 LYS CB . 27373 1 312 . 1 1 68 68 LYS N N 15 117.131 0.128 . 1 . . 342 . . 315 LYS N . 27373 1 313 . 1 1 69 69 LYS H H 1 6.732 0.006 . 1 . . 383 . . 316 LYS H . 27373 1 314 . 1 1 69 69 LYS C C 13 176.412 0.027 . 1 . . 778 . . 316 LYS C . 27373 1 315 . 1 1 69 69 LYS CA C 13 55.715 0.064 . 1 . . 765 . . 316 LYS CA . 27373 1 316 . 1 1 69 69 LYS CB C 13 32.640 0.017 . 1 . . 995 . . 316 LYS CB . 27373 1 317 . 1 1 69 69 LYS N N 15 115.585 0.087 . 1 . . 384 . . 316 LYS N . 27373 1 318 . 1 1 70 70 LEU H H 1 7.015 0.006 . 1 . . 309 . . 317 LEU H . 27373 1 319 . 1 1 70 70 LEU C C 13 173.871 0.016 . 1 . . 777 . . 317 LEU C . 27373 1 320 . 1 1 70 70 LEU CA C 13 53.052 0.028 . 1 . . 764 . . 317 LEU CA . 27373 1 321 . 1 1 70 70 LEU CB C 13 40.307 0.071 . 1 . . 774 . . 317 LEU CB . 27373 1 322 . 1 1 70 70 LEU N N 15 120.005 0.205 . 1 . . 310 . . 317 LEU N . 27373 1 323 . 1 1 71 71 ARG H H 1 7.726 0.008 . 1 . . 243 . . 318 ARG H . 27373 1 324 . 1 1 71 71 ARG C C 13 172.906 0.022 . 1 . . 776 . . 318 ARG C . 27373 1 325 . 1 1 71 71 ARG CA C 13 53.812 0.017 . 1 . . 763 . . 318 ARG CA . 27373 1 326 . 1 1 71 71 ARG CB C 13 30.241 0.076 . 1 . . 773 . . 318 ARG CB . 27373 1 327 . 1 1 71 71 ARG N N 15 122.842 0.126 . 1 . . 244 . . 318 ARG N . 27373 1 328 . 1 1 72 72 HIS H H 1 8.134 0.007 . 1 . . 197 . . 319 HIS H . 27373 1 329 . 1 1 72 72 HIS C C 13 174.893 0.008 . 1 . . 775 . . 319 HIS C . 27373 1 330 . 1 1 72 72 HIS CA C 13 57.330 0.05 . 1 . . 762 . . 319 HIS CA . 27373 1 331 . 1 1 72 72 HIS CB C 13 33.531 0.169 . 1 . . 772 . . 319 HIS CB . 27373 1 332 . 1 1 72 72 HIS N N 15 124.489 0.185 . 1 . . 198 . . 319 HIS N . 27373 1 333 . 1 1 73 73 GLU H H 1 7.397 0.006 . 1 . . 227 . . 320 GLU H . 27373 1 334 . 1 1 73 73 GLU C C 13 176.667 0.032 . 1 . . 771 . . 320 GLU C . 27373 1 335 . 1 1 73 73 GLU CA C 13 58.785 0.093 . 1 . . 761 . . 320 GLU CA . 27373 1 336 . 1 1 73 73 GLU CB C 13 28.380 0.0 . 1 . . 768 . . 320 GLU CB . 27373 1 337 . 1 1 73 73 GLU N N 15 124.976 0.156 . 1 . . 228 . . 320 GLU N . 27373 1 338 . 1 1 74 74 LYS H H 1 10.117 0.004 . 1 . . 67 . . 321 LYS H . 27373 1 339 . 1 1 74 74 LYS C C 13 174.336 0.011 . 1 . . 769 . . 321 LYS C . 27373 1 340 . 1 1 74 74 LYS CA C 13 52.779 0.095 . 1 . . 760 . . 321 LYS CA . 27373 1 341 . 1 1 74 74 LYS CB C 13 28.961 0.179 . 1 . . 767 . . 321 LYS CB . 27373 1 342 . 1 1 74 74 LYS N N 15 118.697 0.08 . 1 . . 68 . . 321 LYS N . 27373 1 343 . 1 1 75 75 LEU H H 1 7.547 0.008 . 1 . . 287 . . 322 LEU H . 27373 1 344 . 1 1 75 75 LEU C C 13 176.548 0.066 . 1 . . 770 . . 322 LEU C . 27373 1 345 . 1 1 75 75 LEU CA C 13 53.456 0.013 . 1 . . 759 . . 322 LEU CA . 27373 1 346 . 1 1 75 75 LEU CB C 13 42.493 . . 1 . . 766 . . 322 LEU CB . 27373 1 347 . 1 1 75 75 LEU N N 15 120.915 0.185 . 1 . . 288 . . 322 LEU N . 27373 1 348 . 1 1 76 76 VAL H H 1 7.839 0.027 . 1 . . 237 . . 323 VAL H . 27373 1 349 . 1 1 76 76 VAL C C 13 174.675 0.023 . 1 . . 789 . . 323 VAL C . 27373 1 350 . 1 1 76 76 VAL CA C 13 64.557 0.021 . 1 . . 779 . . 323 VAL CA . 27373 1 351 . 1 1 76 76 VAL N N 15 123.559 0.237 . 1 . . 238 . . 323 VAL N . 27373 1 352 . 1 1 77 77 GLN H H 1 9.176 0.006 . 1 . . 99 . . 324 GLN H . 27373 1 353 . 1 1 77 77 GLN C C 13 175.809 0.057 . 1 . . 790 . . 324 GLN C . 27373 1 354 . 1 1 77 77 GLN CA C 13 55.002 0.057 . 1 . . 780 . . 324 GLN CA . 27373 1 355 . 1 1 77 77 GLN CB C 13 29.882 0.114 . 1 . . 798 . . 324 GLN CB . 27373 1 356 . 1 1 77 77 GLN N N 15 127.335 0.098 . 1 . . 100 . . 324 GLN N . 27373 1 357 . 1 1 78 78 LEU H H 1 8.424 0.005 . 1 . . 117 . . 325 LEU H . 27373 1 358 . 1 1 78 78 LEU C C 13 175.821 0.002 . 1 . . 791 . . 325 LEU C . 27373 1 359 . 1 1 78 78 LEU CA C 13 55.232 0.0 . 1 . . 781 . . 325 LEU CA . 27373 1 360 . 1 1 78 78 LEU CB C 13 41.977 . . 1 . . 799 . . 325 LEU CB . 27373 1 361 . 1 1 78 78 LEU N N 15 127.059 0.098 . 1 . . 118 . . 325 LEU N . 27373 1 362 . 1 1 79 79 TYR H H 1 9.063 0.005 . 1 . . 75 . . 326 TYR H . 27373 1 363 . 1 1 79 79 TYR C C 13 175.629 0.044 . 1 . . 792 . . 326 TYR C . 27373 1 364 . 1 1 79 79 TYR CA C 13 54.608 0.085 . 1 . . 782 . . 326 TYR CA . 27373 1 365 . 1 1 79 79 TYR N N 15 124.020 0.128 . 1 . . 76 . . 326 TYR N . 27373 1 366 . 1 1 80 80 ALA H H 1 7.767 0.008 . 1 . . 423 . . 327 ALA H . 27373 1 367 . 1 1 80 80 ALA C C 13 173.748 0.0 . 1 . . 793 . . 327 ALA C . 27373 1 368 . 1 1 80 80 ALA CA C 13 51.772 0.097 . 1 . . 783 . . 327 ALA CA . 27373 1 369 . 1 1 80 80 ALA CB C 13 22.117 0.052 . 1 . . 800 . . 327 ALA CB . 27373 1 370 . 1 1 80 80 ALA N N 15 117.749 0.127 . 1 . . 424 . . 327 ALA N . 27373 1 371 . 1 1 81 81 VAL H H 1 7.902 0.022 . 1 . . 33 . . 328 VAL H . 27373 1 372 . 1 1 81 81 VAL C C 13 173.420 0.064 . 1 . . 794 . . 328 VAL C . 27373 1 373 . 1 1 81 81 VAL CA C 13 59.705 0.092 . 1 . . 784 . . 328 VAL CA . 27373 1 374 . 1 1 81 81 VAL CB C 13 35.623 0.112 . 1 . . 801 . . 328 VAL CB . 27373 1 375 . 1 1 81 81 VAL N N 15 114.492 0.184 . 1 . . 34 . . 328 VAL N . 27373 1 376 . 1 1 82 82 VAL H H 1 8.210 0.006 . 1 . . 167 . . 329 VAL H . 27373 1 377 . 1 1 82 82 VAL C C 13 176.800 0.035 . 1 . . 795 . . 329 VAL C . 27373 1 378 . 1 1 82 82 VAL CA C 13 61.617 0.099 . 1 . . 785 . . 329 VAL CA . 27373 1 379 . 1 1 82 82 VAL CB C 13 35.126 . . 1 . . . . . 329 VAL CB . 27373 1 380 . 1 1 82 82 VAL N N 15 122.182 0.068 . 1 . . 168 . . 329 VAL N . 27373 1 381 . 1 1 83 83 SER H H 1 10.236 0.03 . 1 . . 69 . . 330 SER H . 27373 1 382 . 1 1 83 83 SER C C 13 173.524 . . 1 . . 796 . . 330 SER C . 27373 1 383 . 1 1 83 83 SER CA C 13 59.766 0.069 . 1 . . 786 . . 330 SER CA . 27373 1 384 . 1 1 83 83 SER CB C 13 62.242 0.006 . 1 . . 802 . . 330 SER CB . 27373 1 385 . 1 1 83 83 SER N N 15 122.040 0.156 . 1 . . 70 . . 330 SER N . 27373 1 386 . 1 1 84 84 GLU H H 1 6.407 0.008 . 1 . . 321 . . 331 GLU H . 27373 1 387 . 1 1 84 84 GLU C C 13 175.052 . . 1 . . 797 . . 331 GLU C . 27373 1 388 . 1 1 84 84 GLU CA C 13 53.523 0.061 . 1 . . 787 . . 331 GLU CA . 27373 1 389 . 1 1 84 84 GLU CB C 13 30.756 0.013 . 1 . . 803 . . 331 GLU CB . 27373 1 390 . 1 1 84 84 GLU N N 15 119.407 0.08 . 1 . . 322 . . 331 GLU N . 27373 1 391 . 1 1 85 85 GLU H H 1 8.213 0.011 . 1 . . 415 . . 332 GLU H . 27373 1 392 . 1 1 85 85 GLU CA C 13 55.544 0.031 . 1 . . 788 . . 332 GLU CA . 27373 1 393 . 1 1 85 85 GLU N N 15 122.277 0.014 . 1 . . 416 . . 332 GLU N . 27373 1 394 . 1 1 87 87 ILE C C 13 176.251 0.001 . 1 . . 941 . . 334 ILE C . 27373 1 395 . 1 1 87 87 ILE CA C 13 60.776 0.054 . 1 . . 937 . . 334 ILE CA . 27373 1 396 . 1 1 87 87 ILE CB C 13 37.033 . . 1 . . 939 . . 334 ILE CB . 27373 1 397 . 1 1 88 88 TYR H H 1 8.388 0.009 . 1 . . 129 . . 335 TYR H . 27373 1 398 . 1 1 88 88 TYR C C 13 176.254 0.014 . 1 . . 940 . . 335 TYR C . 27373 1 399 . 1 1 88 88 TYR CA C 13 52.701 0.096 . 1 . . 936 . . 335 TYR CA . 27373 1 400 . 1 1 88 88 TYR CB C 13 41.410 . . 1 . . 938 . . 335 TYR CB . 27373 1 401 . 1 1 88 88 TYR N N 15 120.572 0.101 . 1 . . 130 . . 335 TYR N . 27373 1 402 . 1 1 89 89 ILE H H 1 8.708 0.012 . 1 . . 83 . . 336 ILE H . 27373 1 403 . 1 1 89 89 ILE C C 13 174.358 0.031 . 1 . . 743 . . 336 ILE C . 27373 1 404 . 1 1 89 89 ILE CA C 13 61.865 0.09 . 1 . . 741 . . 336 ILE CA . 27373 1 405 . 1 1 89 89 ILE CB C 13 40.177 . . 1 . . 742 . . 336 ILE CB . 27373 1 406 . 1 1 89 89 ILE N N 15 118.971 0.087 . 1 . . 84 . . 336 ILE N . 27373 1 407 . 1 1 90 90 VAL H H 1 8.306 0.011 . 1 . . 119 . . 337 VAL H . 27373 1 408 . 1 1 90 90 VAL C C 13 175.947 0.034 . 1 . . 738 . . 337 VAL C . 27373 1 409 . 1 1 90 90 VAL CA C 13 60.410 0.089 . 1 . . 739 . . 337 VAL CA . 27373 1 410 . 1 1 90 90 VAL CB C 13 32.402 . . 1 . . 740 . . 337 VAL CB . 27373 1 411 . 1 1 90 90 VAL N N 15 127.394 0.088 . 1 . . 120 . . 337 VAL N . 27373 1 412 . 1 1 91 91 THR H H 1 9.088 0.006 . 1 . . 61 . . 338 THR H . 27373 1 413 . 1 1 91 91 THR C C 13 172.918 0.103 . 1 . . 737 . . 338 THR C . 27373 1 414 . 1 1 91 91 THR CA C 13 59.322 0.129 . 1 . . 735 . . 338 THR CA . 27373 1 415 . 1 1 91 91 THR CB C 13 73.769 0.115 . 1 . . 736 . . 338 THR CB . 27373 1 416 . 1 1 91 91 THR N N 15 118.353 0.125 . 1 . . 62 . . 338 THR N . 27373 1 417 . 1 1 92 92 GLU H H 1 6.706 0.016 . 1 . . 381 . . 339 GLU H . 27373 1 418 . 1 1 92 92 GLU C C 13 174.660 0.015 . 1 . . 734 . . 339 GLU C . 27373 1 419 . 1 1 92 92 GLU CA C 13 56.007 0.033 . 1 . . 732 . . 339 GLU CA . 27373 1 420 . 1 1 92 92 GLU CB C 13 28.682 0.182 . 1 . . 733 . . 339 GLU CB . 27373 1 421 . 1 1 92 92 GLU N N 15 115.940 0.163 . 1 . . 382 . . 339 GLU N . 27373 1 422 . 1 1 93 93 TYR H H 1 8.690 0.015 . 1 . . 121 . . 340 TYR H . 27373 1 423 . 1 1 93 93 TYR C C 13 174.693 0.023 . 1 . . 731 . . 340 TYR C . 27373 1 424 . 1 1 93 93 TYR CA C 13 56.299 0.073 . 1 . . 729 . . 340 TYR CA . 27373 1 425 . 1 1 93 93 TYR CB C 13 39.078 0.075 . 1 . . 730 . . 340 TYR CB . 27373 1 426 . 1 1 93 93 TYR N N 15 124.084 0.21 . 1 . . 122 . . 340 TYR N . 27373 1 427 . 1 1 94 94 MET H H 1 9.516 0.016 . 1 . . 91 . . 341 MET H . 27373 1 428 . 1 1 94 94 MET C C 13 177.943 0.038 . 1 . . 728 . . 341 MET C . 27373 1 429 . 1 1 94 94 MET CA C 13 51.701 0.103 . 1 . . 726 . . 341 MET CA . 27373 1 430 . 1 1 94 94 MET CB C 13 27.639 0.042 . 1 . . 727 . . 341 MET CB . 27373 1 431 . 1 1 94 94 MET N N 15 128.988 0.085 . 1 . . 92 . . 341 MET N . 27373 1 432 . 1 1 95 95 SER H H 1 8.514 0.009 . 1 . . 127 . . 342 SER H . 27373 1 433 . 1 1 95 95 SER C C 13 176.071 0.037 . 1 . . 489 . . 342 SER C . 27373 1 434 . 1 1 95 95 SER CA C 13 61.183 0.116 . 1 . . 486 . . 342 SER CA . 27373 1 435 . 1 1 95 95 SER CB C 13 62.996 0.071 . 1 . . 488 . . 342 SER CB . 27373 1 436 . 1 1 95 95 SER N N 15 120.301 0.122 . 1 . . 128 . . 342 SER N . 27373 1 437 . 1 1 96 96 LYS H H 1 8.129 0.007 . 1 . . 149 . . 343 LYS H . 27373 1 438 . 1 1 96 96 LYS C C 13 177.704 0.003 . 1 . . 484 . . 343 LYS C . 27373 1 439 . 1 1 96 96 LYS CA C 13 54.803 0.077 . 1 . . 478 . . 343 LYS CA . 27373 1 440 . 1 1 96 96 LYS CB C 13 30.866 . . 1 . . 487 . . 343 LYS CB . 27373 1 441 . 1 1 96 96 LYS N N 15 117.714 0.142 . 1 . . 150 . . 343 LYS N . 27373 1 442 . 1 1 97 97 GLY H H 1 6.278 0.007 . 1 . . 169 . . 344 GLY H . 27373 1 443 . 1 1 97 97 GLY C C 13 171.594 0.077 . 1 . . 483 . . 344 GLY C . 27373 1 444 . 1 1 97 97 GLY CA C 13 43.412 0.077 . 1 . . 477 . . 344 GLY CA . 27373 1 445 . 1 1 97 97 GLY N N 15 103.913 0.125 . 1 . . 170 . . 344 GLY N . 27373 1 446 . 1 1 98 98 SER H H 1 8.472 0.002 . 1 . . 53 . . 345 SER H . 27373 1 447 . 1 1 98 98 SER C C 13 175.869 0.044 . 1 . . 485 . . 345 SER C . 27373 1 448 . 1 1 98 98 SER CA C 13 57.377 0.104 . 1 . . 479 . . 345 SER CA . 27373 1 449 . 1 1 98 98 SER CB C 13 64.333 0.1 . 1 . . 480 . . 345 SER CB . 27373 1 450 . 1 1 98 98 SER N N 15 115.991 0.105 . 1 . . 54 . . 345 SER N . 27373 1 451 . 1 1 99 99 LEU H H 1 8.864 0.015 . 1 . . 105 . . 346 LEU H . 27373 1 452 . 1 1 99 99 LEU C C 13 177.402 0.072 . 1 . . 492 . . 346 LEU C . 27373 1 453 . 1 1 99 99 LEU CA C 13 56.775 0.092 . 1 . . 481 . . 346 LEU CA . 27373 1 454 . 1 1 99 99 LEU CB C 13 39.419 0.13 . 1 . . 482 . . 346 LEU CB . 27373 1 455 . 1 1 99 99 LEU N N 15 125.773 0.098 . 1 . . 106 . . 346 LEU N . 27373 1 456 . 1 1 100 100 LEU H H 1 6.397 0.013 . 1 . . 325 . . 347 LEU H . 27373 1 457 . 1 1 100 100 LEU C C 13 176.786 0.043 . 1 . . 493 . . 347 LEU C . 27373 1 458 . 1 1 100 100 LEU CA C 13 57.662 0.057 . 1 . . 490 . . 347 LEU CA . 27373 1 459 . 1 1 100 100 LEU CB C 13 40.082 0.02 . 1 . . 491 . . 347 LEU CB . 27373 1 460 . 1 1 100 100 LEU N N 15 117.288 0.125 . 1 . . 326 . . 347 LEU N . 27373 1 461 . 1 1 101 101 ASP H H 1 6.790 0.005 . 1 . . 385 . . 348 ASP H . 27373 1 462 . 1 1 101 101 ASP C C 13 178.814 0.016 . 1 . . 1049 . . 348 ASP C . 27373 1 463 . 1 1 101 101 ASP CA C 13 56.760 0.065 . 1 . . 1047 . . 348 ASP CA . 27373 1 464 . 1 1 101 101 ASP CB C 13 39.691 0.019 . 1 . . 1048 . . 348 ASP CB . 27373 1 465 . 1 1 101 101 ASP N N 15 115.715 0.088 . 1 . . 386 . . 348 ASP N . 27373 1 466 . 1 1 102 102 PHE H H 1 8.077 0.011 . 1 . . 419 . . 349 PHE H . 27373 1 467 . 1 1 102 102 PHE C C 13 178.093 0.034 . 1 . . 1052 . . 349 PHE C . 27373 1 468 . 1 1 102 102 PHE CA C 13 60.832 0.006 . 1 . . 1050 . . 349 PHE CA . 27373 1 469 . 1 1 102 102 PHE CB C 13 39.251 0.054 . 1 . . 1051 . . 349 PHE CB . 27373 1 470 . 1 1 102 102 PHE N N 15 122.758 0.085 . 1 . . 420 . . 349 PHE N . 27373 1 471 . 1 1 103 103 LEU H H 1 8.086 0.006 . 1 . . 191 . . 350 LEU H . 27373 1 472 . 1 1 103 103 LEU C C 13 176.743 0.047 . 1 . . 1055 . . 350 LEU C . 27373 1 473 . 1 1 103 103 LEU CA C 13 57.013 0.022 . 1 . . 1053 . . 350 LEU CA . 27373 1 474 . 1 1 103 103 LEU CB C 13 41.535 0.066 . 1 . . 1054 . . 350 LEU CB . 27373 1 475 . 1 1 103 103 LEU N N 15 116.578 0.163 . 1 . . 192 . . 350 LEU N . 27373 1 476 . 1 1 104 104 LYS H H 1 6.753 0.01 . 1 . . 1045 . . 351 LYS H . 27373 1 477 . 1 1 104 104 LYS C C 13 177.669 0.01 . 1 . . 512 . . 351 LYS C . 27373 1 478 . 1 1 104 104 LYS CA C 13 56.912 0.078 . 1 . . 509 . . 351 LYS CA . 27373 1 479 . 1 1 104 104 LYS CB C 13 32.547 0.051 . 1 . . 510 . . 351 LYS CB . 27373 1 480 . 1 1 104 104 LYS N N 15 112.145 0.087 . 1 . . 1046 . . 351 LYS N . 27373 1 481 . 1 1 105 105 GLY H H 1 6.854 0.009 . 1 . . 175 . . 352 GLY H . 27373 1 482 . 1 1 105 105 GLY C C 13 175.049 0.006 . 1 . . 511 . . 352 GLY C . 27373 1 483 . 1 1 105 105 GLY CA C 13 43.955 0.115 . 1 . . 508 . . 352 GLY CA . 27373 1 484 . 1 1 105 105 GLY N N 15 107.348 0.095 . 1 . . 176 . . 352 GLY N . 27373 1 485 . 1 1 106 106 GLU H H 1 8.291 0.004 . 1 . . 135 . . 353 GLU H . 27373 1 486 . 1 1 106 106 GLU C C 13 178.246 0.025 . 1 . . 515 . . 353 GLU C . 27373 1 487 . 1 1 106 106 GLU CA C 13 58.692 0.131 . 1 . . 513 . . 353 GLU CA . 27373 1 488 . 1 1 106 106 GLU CB C 13 28.954 0.024 . 1 . . 514 . . 353 GLU CB . 27373 1 489 . 1 1 106 106 GLU N N 15 118.853 0.1 . 1 . . 136 . . 353 GLU N . 27373 1 490 . 1 1 107 107 MET H H 1 8.189 0.011 . 1 . . 43 . . 354 MET H . 27373 1 491 . 1 1 107 107 MET C C 13 179.040 0.026 . 1 . . 518 . . 354 MET C . 27373 1 492 . 1 1 107 107 MET CA C 13 55.989 0.142 . 1 . . 516 . . 354 MET CA . 27373 1 493 . 1 1 107 107 MET CB C 13 29.980 0.112 . 1 . . 517 . . 354 MET CB . 27373 1 494 . 1 1 107 107 MET N N 15 114.497 0.128 . 1 . . 44 . . 354 MET N . 27373 1 495 . 1 1 108 108 GLY H H 1 7.038 0.01 . 1 . . 177 . . 355 GLY H . 27373 1 496 . 1 1 108 108 GLY C C 13 176.450 0.029 . 1 . . 520 . . 355 GLY C . 27373 1 497 . 1 1 108 108 GLY CA C 13 46.375 0.102 . 1 . . 519 . . 355 GLY CA . 27373 1 498 . 1 1 108 108 GLY N N 15 107.163 0.095 . 1 . . 178 . . 355 GLY N . 27373 1 499 . 1 1 109 109 LYS H H 1 7.067 0.008 . 1 . . 353 . . 356 LYS H . 27373 1 500 . 1 1 109 109 LYS C C 13 177.449 0.036 . 1 . . 523 . . 356 LYS C . 27373 1 501 . 1 1 109 109 LYS CA C 13 58.011 0.055 . 1 . . 521 . . 356 LYS CA . 27373 1 502 . 1 1 109 109 LYS CB C 13 30.790 0.121 . 1 . . 522 . . 356 LYS CB . 27373 1 503 . 1 1 109 109 LYS N N 15 118.563 0.152 . 1 . . 354 . . 356 LYS N . 27373 1 504 . 1 1 110 110 TYR H H 1 6.977 0.012 . 1 . . 345 . . 357 TYR H . 27373 1 505 . 1 1 110 110 TYR C C 13 176.195 0.041 . 1 . . 526 . . 357 TYR C . 27373 1 506 . 1 1 110 110 TYR CA C 13 57.582 0.071 . 1 . . 524 . . 357 TYR CA . 27373 1 507 . 1 1 110 110 TYR CB C 13 37.721 0.095 . 1 . . 525 . . 357 TYR CB . 27373 1 508 . 1 1 110 110 TYR N N 15 116.084 0.13 . 1 . . 346 . . 357 TYR N . 27373 1 509 . 1 1 111 111 LEU H H 1 6.845 0.012 . 1 . . 313 . . 358 LEU H . 27373 1 510 . 1 1 111 111 LEU C C 13 176.709 0.026 . 1 . . 1058 . . 358 LEU C . 27373 1 511 . 1 1 111 111 LEU CA C 13 54.983 0.106 . 1 . . 527 . . 358 LEU CA . 27373 1 512 . 1 1 111 111 LEU CB C 13 41.758 0.048 . 1 . . 528 . . 358 LEU CB . 27373 1 513 . 1 1 111 111 LEU N N 15 119.202 0.104 . 1 . . 314 . . 358 LEU N . 27373 1 514 . 1 1 112 112 ARG H H 1 8.246 0.007 . 1 . . 141 . . 359 ARG H . 27373 1 515 . 1 1 112 112 ARG C C 13 173.818 . . 1 . . 1059 . . 359 ARG C . 27373 1 516 . 1 1 112 112 ARG CA C 13 52.764 0.038 . 1 . . 1056 . . 359 ARG CA . 27373 1 517 . 1 1 112 112 ARG CB C 13 32.029 0.103 . 1 . . 1057 . . 359 ARG CB . 27373 1 518 . 1 1 112 112 ARG N N 15 121.443 0.09 . 1 . . 142 . . 359 ARG N . 27373 1 519 . 1 1 113 113 LEU H H 1 7.655 0.012 . 1 . . 233 . . 360 LEU H . 27373 1 520 . 1 1 113 113 LEU C C 13 177.385 . . 1 . . 1060 . . 360 LEU C . 27373 1 521 . 1 1 113 113 LEU CA C 13 54.244 0.043 . 1 . . 1061 . . 360 LEU CA . 27373 1 522 . 1 1 113 113 LEU CB C 13 40.882 . . 1 . . 1062 . . 360 LEU CB . 27373 1 523 . 1 1 113 113 LEU N N 15 124.293 0.198 . 1 . . 234 . . 360 LEU N . 27373 1 524 . 1 1 114 114 PRO C C 13 179.754 0.063 . 1 . . 851 . . 361 PRO C . 27373 1 525 . 1 1 114 114 PRO CA C 13 66.220 0.066 . 1 . . 847 . . 361 PRO CA . 27373 1 526 . 1 1 114 114 PRO CB C 13 29.530 . . 1 . . 849 . . 361 PRO CB . 27373 1 527 . 1 1 115 115 GLN H H 1 6.879 0.006 . 1 . . 389 . . 362 GLN H . 27373 1 528 . 1 1 115 115 GLN C C 13 177.848 0.023 . 1 . . 852 . . 362 GLN C . 27373 1 529 . 1 1 115 115 GLN CA C 13 59.466 0.06 . 1 . . 848 . . 362 GLN CA . 27373 1 530 . 1 1 115 115 GLN CB C 13 28.408 0.11 . 1 . . 850 . . 362 GLN CB . 27373 1 531 . 1 1 115 115 GLN N N 15 114.885 0.174 . 1 . . 390 . . 362 GLN N . 27373 1 532 . 1 1 116 116 LEU H H 1 7.435 0.013 . 1 . . 291 . . 363 LEU H . 27373 1 533 . 1 1 116 116 LEU C C 13 179.128 0.016 . 1 . . 853 . . 363 LEU C . 27373 1 534 . 1 1 116 116 LEU CA C 13 57.453 0.019 . 1 . . 854 . . 363 LEU CA . 27373 1 535 . 1 1 116 116 LEU CB C 13 40.346 . . 1 . . 855 . . 363 LEU CB . 27373 1 536 . 1 1 116 116 LEU N N 15 119.182 0.149 . 1 . . 292 . . 363 LEU N . 27373 1 537 . 1 1 117 117 VAL H H 1 8.531 0.008 . 1 . . 367 . . 364 VAL H . 27373 1 538 . 1 1 117 117 VAL C C 13 176.899 0.011 . 1 . . 861 . . 364 VAL C . 27373 1 539 . 1 1 117 117 VAL CA C 13 66.442 0.1 . 1 . . 856 . . 364 VAL CA . 27373 1 540 . 1 1 117 117 VAL CB C 13 30.501 . . 1 . . 857 . . 364 VAL CB . 27373 1 541 . 1 1 117 117 VAL N N 15 118.647 0.164 . 1 . . 368 . . 364 VAL N . 27373 1 542 . 1 1 118 118 ASP H H 1 7.222 0.008 . 1 . . 297 . . 365 ASP H . 27373 1 543 . 1 1 118 118 ASP C C 13 179.027 0.081 . 1 . . 860 . . 365 ASP C . 27373 1 544 . 1 1 118 118 ASP CA C 13 57.443 0.072 . 1 . . 858 . . 365 ASP CA . 27373 1 545 . 1 1 118 118 ASP CB C 13 41.222 . . 1 . . 1198 . . 365 ASP CB . 27373 1 546 . 1 1 118 118 ASP N N 15 120.594 0.076 . 1 . . 298 . . 365 ASP N . 27373 1 547 . 1 1 119 119 MET H H 1 7.847 0.006 . 1 . . 421 . . 366 MET H . 27373 1 548 . 1 1 119 119 MET C C 13 174.356 0.016 . 1 . . 1072 . . 366 MET C . 27373 1 549 . 1 1 119 119 MET CA C 13 60.398 0.088 . 1 . . 859 . . 366 MET CA . 27373 1 550 . 1 1 119 119 MET N N 15 118.340 0.112 . 1 . . 422 . . 366 MET N . 27373 1 551 . 1 1 120 120 ALA H H 1 7.830 0.005 . 1 . . 1063 . . 367 ALA H . 27373 1 552 . 1 1 120 120 ALA C C 13 178.958 0.024 . 1 . . 1071 . . 367 ALA C . 27373 1 553 . 1 1 120 120 ALA CA C 13 55.207 0.002 . 1 . . 1067 . . 367 ALA CA . 27373 1 554 . 1 1 120 120 ALA CB C 13 18.041 . . 1 . . 1070 . . 367 ALA CB . 27373 1 555 . 1 1 120 120 ALA N N 15 118.247 0.119 . 1 . . 1064 . . 367 ALA N . 27373 1 556 . 1 1 121 121 ALA H H 1 8.709 0.007 . 1 . . 375 . . 368 ALA H . 27373 1 557 . 1 1 121 121 ALA C C 13 180.540 . . 1 . . 1077 . . 368 ALA C . 27373 1 558 . 1 1 121 121 ALA CA C 13 55.154 0.06 . 1 . . 1068 . . 368 ALA CA . 27373 1 559 . 1 1 121 121 ALA CB C 13 17.100 0.164 . 1 . . 1069 . . 368 ALA CB . 27373 1 560 . 1 1 121 121 ALA N N 15 121.862 0.088 . 1 . . 376 . . 368 ALA N . 27373 1 561 . 1 1 122 122 GLN H H 1 8.007 0.012 . 1 . . 429 . . 369 GLN H . 27373 1 562 . 1 1 122 122 GLN C C 13 178.437 . . 1 . . 1076 . . 369 GLN C . 27373 1 563 . 1 1 122 122 GLN CA C 13 59.630 . . 1 . . 1078 . . 369 GLN CA . 27373 1 564 . 1 1 122 122 GLN CB C 13 30.422 . . 1 . . 1079 . . 369 GLN CB . 27373 1 565 . 1 1 122 122 GLN N N 15 119.760 0.188 . 1 . . 430 . . 369 GLN N . 27373 1 566 . 1 1 123 123 ILE CA C 13 60.286 0.035 . 1 . . 1075 . . 370 ILE CA . 27373 1 567 . 1 1 124 124 ALA H H 1 7.905 0.014 . 1 . . 1073 . . 371 ALA H . 27373 1 568 . 1 1 124 124 ALA C C 13 177.811 0.067 . 1 . . 3065 . . 371 ALA C . 27373 1 569 . 1 1 124 124 ALA CA C 13 54.989 0.081 . 1 . . 903 . . 371 ALA CA . 27373 1 570 . 1 1 124 124 ALA N N 15 119.364 0.284 . 1 . . 1074 . . 371 ALA N . 27373 1 571 . 1 1 125 125 SER H H 1 7.681 0.007 . 1 . . 397 . . 372 SER H . 27373 1 572 . 1 1 125 125 SER CA C 13 60.237 0.08 . 1 . . 901 . . 372 SER CA . 27373 1 573 . 1 1 125 125 SER CB C 13 62.488 0.057 . 1 . . 902 . . 372 SER CB . 27373 1 574 . 1 1 125 125 SER N N 15 112.823 0.141 . 1 . . 398 . . 372 SER N . 27373 1 575 . 1 1 126 126 GLY H H 1 7.495 0.01 . 1 . . 691 . . 373 GLY H . 27373 1 576 . 1 1 126 126 GLY CA C 13 47.067 0.122 . 1 . . 900 . . 373 GLY CA . 27373 1 577 . 1 1 126 126 GLY N N 15 108.026 0.117 . 1 . . 692 . . 373 GLY N . 27373 1 578 . 1 1 127 127 MET H H 1 7.794 0.003 . 1 . . 896 . . 374 MET H . 27373 1 579 . 1 1 127 127 MET CA C 13 53.857 0.086 . 1 . . 904 . . 374 MET CA . 27373 1 580 . 1 1 127 127 MET CB C 13 35.504 . . 1 . . 905 . . 374 MET CB . 27373 1 581 . 1 1 127 127 MET N N 15 118.569 0.175 . 1 . . 897 . . 374 MET N . 27373 1 582 . 1 1 128 128 ALA H H 1 8.484 0.007 . 1 . . 898 . . 375 ALA H . 27373 1 583 . 1 1 128 128 ALA C C 13 180.511 0.005 . 1 . . 912 . . 375 ALA C . 27373 1 584 . 1 1 128 128 ALA CA C 13 54.308 0.138 . 1 . . 906 . . 375 ALA CA . 27373 1 585 . 1 1 128 128 ALA CB C 13 15.757 0.092 . 1 . . 907 . . 375 ALA CB . 27373 1 586 . 1 1 128 128 ALA N N 15 124.582 0.125 . 1 . . 899 . . 375 ALA N . 27373 1 587 . 1 1 129 129 TYR H H 1 6.891 0.014 . 1 . . 261 . . 376 TYR H . 27373 1 588 . 1 1 129 129 TYR C C 13 175.771 0.032 . 1 . . 911 . . 376 TYR C . 27373 1 589 . 1 1 129 129 TYR CA C 13 61.008 0.101 . 1 . . 908 . . 376 TYR CA . 27373 1 590 . 1 1 129 129 TYR CB C 13 36.216 0.108 . 1 . . 909 . . 376 TYR CB . 27373 1 591 . 1 1 129 129 TYR N N 15 122.338 0.106 . 1 . . 262 . . 376 TYR N . 27373 1 592 . 1 1 130 130 VAL H H 1 7.211 0.021 . 1 . . 301 . . 377 VAL H . 27373 1 593 . 1 1 130 130 VAL CA C 13 67.407 0.188 . 1 . . 910 . . 377 VAL CA . 27373 1 594 . 1 1 130 130 VAL CB C 13 30.440 0.052 . 1 . . 913 . . 377 VAL CB . 27373 1 595 . 1 1 130 130 VAL N N 15 121.449 0.091 . 1 . . 302 . . 377 VAL N . 27373 1 596 . 1 1 131 131 GLU H H 1 8.469 0.018 . 1 . . 365 . . 378 GLU H . 27373 1 597 . 1 1 131 131 GLU CA C 13 58.714 0.052 . 1 . . 914 . . 378 GLU CA . 27373 1 598 . 1 1 131 131 GLU CB C 13 30.832 0.06 . 1 . . 915 . . 378 GLU CB . 27373 1 599 . 1 1 131 131 GLU N N 15 118.500 0.195 . 1 . . 366 . . 378 GLU N . 27373 1 600 . 1 1 132 132 ARG H H 1 7.723 0.008 . 1 . . 275 . . 379 ARG H . 27373 1 601 . 1 1 132 132 ARG C C 13 177.595 0.042 . 1 . . 921 . . 379 ARG C . 27373 1 602 . 1 1 132 132 ARG CA C 13 58.352 0.05 . 1 . . 916 . . 379 ARG CA . 27373 1 603 . 1 1 132 132 ARG CB C 13 28.897 0.13 . 1 . . 917 . . 379 ARG CB . 27373 1 604 . 1 1 132 132 ARG N N 15 121.455 0.141 . 1 . . 276 . . 379 ARG N . 27373 1 605 . 1 1 133 133 MET H H 1 7.380 0.011 . 1 . . 211 . . 380 MET H . 27373 1 606 . 1 1 133 133 MET C C 13 175.724 0.042 . 1 . . 920 . . 380 MET C . 27373 1 607 . 1 1 133 133 MET CA C 13 53.455 0.077 . 1 . . 918 . . 380 MET CA . 27373 1 608 . 1 1 133 133 MET CB C 13 29.725 . . 1 . . 919 . . 380 MET CB . 27373 1 609 . 1 1 133 133 MET N N 15 117.318 0.108 . 1 . . 212 . . 380 MET N . 27373 1 610 . 1 1 134 134 ASN H H 1 7.611 0.012 . 1 . . 27 . . 381 ASN H . 27373 1 611 . 1 1 134 134 ASN C C 13 172.855 0.012 . 1 . . 1455 . . 381 ASN C . 27373 1 612 . 1 1 134 134 ASN CA C 13 54.689 0.04 . 1 . . 922 . . 381 ASN CA . 27373 1 613 . 1 1 134 134 ASN CB C 13 36.391 . . 1 . . 923 . . 381 ASN CB . 27373 1 614 . 1 1 134 134 ASN N N 15 112.990 0.136 . 1 . . 28 . . 381 ASN N . 27373 1 615 . 1 1 135 135 TYR H H 1 7.281 0.008 . 1 . . 337 . . 382 TYR H . 27373 1 616 . 1 1 135 135 TYR CA C 13 57.015 . . 1 . . 1454 . . 382 TYR CA . 27373 1 617 . 1 1 135 135 TYR N N 15 116.032 0.043 . 1 . . 338 . . 382 TYR N . 27373 1 618 . 1 1 137 137 HIS C C 13 176.304 . . 1 . . 963 . . 384 HIS C . 27373 1 619 . 1 1 138 138 ARG H H 1 9.184 0.004 . 1 . . 5 . . 385 ARG H . 27373 1 620 . 1 1 138 138 ARG C C 13 175.167 0.023 . 1 . . 962 . . 385 ARG C . 27373 1 621 . 1 1 138 138 ARG CA C 13 59.907 0.1 . 1 . . 965 . . 385 ARG CA . 27373 1 622 . 1 1 138 138 ARG CB C 13 29.861 . . 1 . . 967 . . 385 ARG CB . 27373 1 623 . 1 1 138 138 ARG N N 15 108.300 0.147 . 1 . . 6 . . 385 ARG N . 27373 1 624 . 1 1 139 139 ASP H H 1 9.763 0.015 . 1 . . 403 . . 386 ASP H . 27373 1 625 . 1 1 139 139 ASP CA C 13 51.835 0.042 . 1 . . 966 . . 386 ASP CA . 27373 1 626 . 1 1 139 139 ASP CB C 13 40.344 . . 1 . . 968 . . 386 ASP CB . 27373 1 627 . 1 1 139 139 ASP N N 15 126.934 0.291 . 1 . . 404 . . 386 ASP N . 27373 1 628 . 1 1 140 140 LEU H H 1 8.720 0.009 . 1 . . 804 . . 387 LEU H . 27373 1 629 . 1 1 140 140 LEU C C 13 173.936 . . 1 . . 979 . . 387 LEU C . 27373 1 630 . 1 1 140 140 LEU CA C 13 55.918 0.039 . 1 . . 969 . . 387 LEU CA . 27373 1 631 . 1 1 140 140 LEU CB C 13 41.103 0.096 . 1 . . 970 . . 387 LEU CB . 27373 1 632 . 1 1 140 140 LEU N N 15 124.416 0.023 . 1 . . 805 . . 387 LEU N . 27373 1 633 . 1 1 141 141 ARG H H 1 6.378 0.01 . 1 . . 709 . . 388 ARG H . 27373 1 634 . 1 1 141 141 ARG C C 13 176.462 0.028 . 1 . . 977 . . 388 ARG C . 27373 1 635 . 1 1 141 141 ARG CA C 13 54.231 0.115 . 1 . . 971 . . 388 ARG CA . 27373 1 636 . 1 1 141 141 ARG CB C 13 29.276 0.034 . 1 . . 972 . . 388 ARG CB . 27373 1 637 . 1 1 141 141 ARG N N 15 115.848 0.109 . 1 . . 710 . . 388 ARG N . 27373 1 638 . 1 1 142 142 ALA H H 1 10.066 0.014 . 1 . . 85 . . 389 ALA H . 27373 1 639 . 1 1 142 142 ALA C C 13 178.741 0.036 . 1 . . 978 . . 389 ALA C . 27373 1 640 . 1 1 142 142 ALA CA C 13 56.051 0.037 . 1 . . 973 . . 389 ALA CA . 27373 1 641 . 1 1 142 142 ALA CB C 13 15.215 . . 1 . . 974 . . 389 ALA CB . 27373 1 642 . 1 1 142 142 ALA N N 15 127.037 0.13 . 1 . . 86 . . 389 ALA N . 27373 1 643 . 1 1 143 143 ALA H H 1 9.186 0.015 . 1 . . 59 . . 390 ALA H . 27373 1 644 . 1 1 143 143 ALA C C 13 177.485 0.032 . 1 . . 1274 . . 390 ALA C . 27373 1 645 . 1 1 143 143 ALA CA C 13 53.778 0.015 . 1 . . 975 . . 390 ALA CA . 27373 1 646 . 1 1 143 143 ALA CB C 13 17.469 0.056 . 1 . . 976 . . 390 ALA CB . 27373 1 647 . 1 1 143 143 ALA N N 15 118.401 0.11 . 1 . . 60 . . 390 ALA N . 27373 1 648 . 1 1 144 144 ASN H H 1 7.294 0.005 . 1 . . 379 . . 391 ASN H . 27373 1 649 . 1 1 144 144 ASN C C 13 170.982 . . 1 . . 3064 . . 391 ASN C . 27373 1 650 . 1 1 144 144 ASN CA C 13 51.745 . . 1 . . 1273 . . 391 ASN CA . 27373 1 651 . 1 1 144 144 ASN CB C 13 37.623 . . 1 . . 3066 . . 391 ASN CB . 27373 1 652 . 1 1 144 144 ASN N N 15 113.940 0.171 . 1 . . 380 . . 391 ASN N . 27373 1 653 . 1 1 145 145 ILE CB C 13 37.736 . . 1 . . 3070 . . 392 ILE CB . 27373 1 654 . 1 1 146 146 LEU H H 1 8.019 0.019 . 1 . . 203 . . 393 LEU H . 27373 1 655 . 1 1 146 146 LEU C C 13 176.007 0.02 . 1 . . 1448 . . 393 LEU C . 27373 1 656 . 1 1 146 146 LEU CA C 13 52.057 0.068 . 1 . . 1091 . . 393 LEU CA . 27373 1 657 . 1 1 146 146 LEU CB C 13 44.909 0.088 . 1 . . 1092 . . 393 LEU CB . 27373 1 658 . 1 1 146 146 LEU N N 15 126.498 0.1 . 1 . . 204 . . 393 LEU N . 27373 1 659 . 1 1 147 147 VAL H H 1 8.036 0.017 . 1 . . 1089 . . 394 VAL H . 27373 1 660 . 1 1 147 147 VAL C C 13 175.529 0.009 . 1 . . 666 . . 394 VAL C . 27373 1 661 . 1 1 147 147 VAL CA C 13 59.647 0.073 . 1 . . 664 . . 394 VAL CA . 27373 1 662 . 1 1 147 147 VAL CB C 13 32.262 0.068 . 1 . . 665 . . 394 VAL CB . 27373 1 663 . 1 1 147 147 VAL N N 15 119.942 0.215 . 1 . . 1090 . . 394 VAL N . 27373 1 664 . 1 1 148 148 GLY H H 1 8.543 0.004 . 1 . . 51 . . 395 GLY H . 27373 1 665 . 1 1 148 148 GLY C C 13 173.106 0.021 . 1 . . 663 . . 395 GLY C . 27373 1 666 . 1 1 148 148 GLY CA C 13 42.948 0.126 . 1 . . 662 . . 395 GLY CA . 27373 1 667 . 1 1 148 148 GLY N N 15 115.923 0.094 . 1 . . 52 . . 395 GLY N . 27373 1 668 . 1 1 149 149 GLU H H 1 7.864 0.003 . 1 . . 159 . . 396 GLU H . 27373 1 669 . 1 1 149 149 GLU C C 13 177.890 0.036 . 1 . . 661 . . 396 GLU C . 27373 1 670 . 1 1 149 149 GLU CA C 13 56.048 0.082 . 1 . . 659 . . 396 GLU CA . 27373 1 671 . 1 1 149 149 GLU CB C 13 28.786 0.013 . 1 . . 660 . . 396 GLU CB . 27373 1 672 . 1 1 149 149 GLU N N 15 119.039 0.088 . 1 . . 160 . . 396 GLU N . 27373 1 673 . 1 1 150 150 ASN H H 1 8.812 0.002 . 1 . . 57 . . 397 ASN H . 27373 1 674 . 1 1 150 150 ASN C C 13 174.062 0.024 . 1 . . 658 . . 397 ASN C . 27373 1 675 . 1 1 150 150 ASN CA C 13 54.176 0.065 . 1 . . 656 . . 397 ASN CA . 27373 1 676 . 1 1 150 150 ASN CB C 13 36.636 0.069 . 1 . . 657 . . 397 ASN CB . 27373 1 677 . 1 1 150 150 ASN N N 15 117.144 0.089 . 1 . . 58 . . 397 ASN N . 27373 1 678 . 1 1 151 151 LEU H H 1 8.074 0.005 . 1 . . 21 . . 398 LEU H . 27373 1 679 . 1 1 151 151 LEU C C 13 175.549 0.036 . 1 . . 654 . . 398 LEU C . 27373 1 680 . 1 1 151 151 LEU CA C 13 55.377 0.108 . 1 . . 653 . . 398 LEU CA . 27373 1 681 . 1 1 151 151 LEU CB C 13 37.182 0.039 . 1 . . 655 . . 398 LEU CB . 27373 1 682 . 1 1 151 151 LEU N N 15 111.360 0.112 . 1 . . 22 . . 398 LEU N . 27373 1 683 . 1 1 152 152 VAL H H 1 6.454 0.006 . 1 . . 323 . . 399 VAL H . 27373 1 684 . 1 1 152 152 VAL C C 13 175.172 0.028 . 1 . . 652 . . 399 VAL C . 27373 1 685 . 1 1 152 152 VAL CA C 13 62.089 0.096 . 1 . . 650 . . 399 VAL CA . 27373 1 686 . 1 1 152 152 VAL CB C 13 31.405 0.096 . 1 . . 651 . . 399 VAL CB . 27373 1 687 . 1 1 152 152 VAL N N 15 118.862 0.073 . 1 . . 324 . . 399 VAL N . 27373 1 688 . 1 1 153 153 CYS H H 1 7.761 0.006 . 1 . . 235 . . 400 CYS H . 27373 1 689 . 1 1 153 153 CYS C C 13 172.536 0.018 . 1 . . 646 . . 400 CYS C . 27373 1 690 . 1 1 153 153 CYS CA C 13 57.054 0.063 . 1 . . 647 . . 400 CYS CA . 27373 1 691 . 1 1 153 153 CYS CB C 13 30.647 0.063 . 1 . . 648 . . 400 CYS CB . 27373 1 692 . 1 1 153 153 CYS N N 15 123.802 0.066 . 1 . . 236 . . 400 CYS N . 27373 1 693 . 1 1 154 154 LYS H H 1 8.179 0.008 . 1 . . 29 . . 401 LYS H . 27373 1 694 . 1 1 154 154 LYS C C 13 175.273 0.053 . 1 . . 645 . . 401 LYS C . 27373 1 695 . 1 1 154 154 LYS CA C 13 53.581 0.06 . 1 . . 642 . . 401 LYS CA . 27373 1 696 . 1 1 154 154 LYS CB C 13 37.819 0.105 . 1 . . 644 . . 401 LYS CB . 27373 1 697 . 1 1 154 154 LYS N N 15 113.870 0.099 . 1 . . 30 . . 401 LYS N . 27373 1 698 . 1 1 155 155 VAL H H 1 8.475 0.017 . 1 . . 125 . . 402 VAL H . 27373 1 699 . 1 1 155 155 VAL C C 13 173.455 0.027 . 1 . . 641 . . 402 VAL C . 27373 1 700 . 1 1 155 155 VAL CA C 13 64.180 0.064 . 1 . . 639 . . 402 VAL CA . 27373 1 701 . 1 1 155 155 VAL CB C 13 31.235 . . 1 . . 643 . . 402 VAL CB . 27373 1 702 . 1 1 155 155 VAL N N 15 122.744 0.222 . 1 . . 126 . . 402 VAL N . 27373 1 703 . 1 1 156 156 ALA H H 1 7.373 0.011 . 1 . . 215 . . 403 ALA H . 27373 1 704 . 1 1 156 156 ALA C C 13 172.221 . . 1 . . 640 . . 403 ALA C . 27373 1 705 . 1 1 156 156 ALA CA C 13 49.839 . . 1 . . 638 . . 403 ALA CA . 27373 1 706 . 1 1 156 156 ALA CB C 13 22.084 . . 1 . . 649 . . 403 ALA CB . 27373 1 707 . 1 1 156 156 ALA N N 15 129.916 0.204 . 1 . . 216 . . 403 ALA N . 27373 1 708 . 1 1 169 169 TYR C C 13 175.036 . . 1 . . 3059 . . 416 TYR C . 27373 1 709 . 1 1 170 170 THR H H 1 7.142 0.008 . 1 . . 1249 . . 417 THR H . 27373 1 710 . 1 1 170 170 THR C C 13 171.769 0.019 . 1 . . 1459 . . 417 THR C . 27373 1 711 . 1 1 170 170 THR CA C 13 62.544 0.152 . 1 . . 1457 . . 417 THR CA . 27373 1 712 . 1 1 170 170 THR CB C 13 68.976 . . 1 . . 3058 . . 417 THR CB . 27373 1 713 . 1 1 170 170 THR N N 15 118.374 0.093 . 1 . . 1250 . . 417 THR N . 27373 1 714 . 1 1 171 171 ALA H H 1 7.770 0.018 . 1 . . 241 . . 418 ALA H . 27373 1 715 . 1 1 171 171 ALA C C 13 175.926 . . 1 . . 1458 . . 418 ALA C . 27373 1 716 . 1 1 171 171 ALA CA C 13 49.397 0.066 . 1 . . 1456 . . 418 ALA CA . 27373 1 717 . 1 1 171 171 ALA N N 15 128.814 0.149 . 1 . . 242 . . 418 ALA N . 27373 1 718 . 1 1 174 174 GLY C C 13 174.248 . . 1 . . 1232 . . 421 GLY C . 27373 1 719 . 1 1 174 174 GLY CA C 13 45.098 0.015 . 1 . . 1229 . . 421 GLY CA . 27373 1 720 . 1 1 175 175 ALA H H 1 7.445 0.008 . 1 . . 251 . . 422 ALA H . 27373 1 721 . 1 1 175 175 ALA C C 13 177.019 0.015 . 1 . . 1231 . . 422 ALA C . 27373 1 722 . 1 1 175 175 ALA CA C 13 52.293 0.098 . 1 . . 1228 . . 422 ALA CA . 27373 1 723 . 1 1 175 175 ALA CB C 13 18.802 0.134 . 1 . . 3068 . . 422 ALA CB . 27373 1 724 . 1 1 175 175 ALA N N 15 123.441 0.193 . 1 . . 252 . . 422 ALA N . 27373 1 725 . 1 1 176 176 LYS H H 1 7.719 0.011 . 1 . . 283 . . 423 LYS H . 27373 1 726 . 1 1 176 176 LYS C C 13 175.238 0.059 . 1 . . 1230 . . 423 LYS C . 27373 1 727 . 1 1 176 176 LYS CA C 13 55.052 0.009 . 1 . . 1227 . . 423 LYS CA . 27373 1 728 . 1 1 176 176 LYS CB C 13 32.202 . . 1 . . 3067 . . 423 LYS CB . 27373 1 729 . 1 1 176 176 LYS N N 15 120.374 0.152 . 1 . . 284 . . 423 LYS N . 27373 1 730 . 1 1 177 177 PHE H H 1 7.405 0.009 . 1 . . 1219 . . 424 PHE H . 27373 1 731 . 1 1 177 177 PHE C C 13 174.118 . . 1 . . 1282 . . 424 PHE C . 27373 1 732 . 1 1 177 177 PHE CA C 13 55.212 . . 1 . . 1281 . . 424 PHE CA . 27373 1 733 . 1 1 177 177 PHE N N 15 120.598 0.126 . 1 . . 1220 . . 424 PHE N . 27373 1 734 . 1 1 182 182 THR CB C 13 70.153 . . 1 . . 3071 . . 429 THR CB . 27373 1 735 . 1 1 183 183 ALA H H 1 8.578 0.008 . 1 . . 1225 . . 430 ALA H . 27373 1 736 . 1 1 183 183 ALA CA C 13 54.903 . . 1 . . 1443 . . 430 ALA CA . 27373 1 737 . 1 1 183 183 ALA N N 15 121.056 0.241 . 1 . . 1226 . . 430 ALA N . 27373 1 738 . 1 1 184 184 PRO C C 13 176.915 . . 1 . . 869 . . 431 PRO C . 27373 1 739 . 1 1 184 184 PRO CA C 13 64.941 0.077 . 1 . . 864 . . 431 PRO CA . 27373 1 740 . 1 1 184 184 PRO CB C 13 30.167 0.04 . 1 . . 867 . . 431 PRO CB . 27373 1 741 . 1 1 185 185 GLU H H 1 8.748 0.023 . 1 . . 47 . . 432 GLU H . 27373 1 742 . 1 1 185 185 GLU C C 13 177.289 0.04 . 1 . . 868 . . 432 GLU C . 27373 1 743 . 1 1 185 185 GLU CA C 13 58.369 0.088 . 1 . . 865 . . 432 GLU CA . 27373 1 744 . 1 1 185 185 GLU CB C 13 24.983 0.104 . 1 . . 866 . . 432 GLU CB . 27373 1 745 . 1 1 185 185 GLU N N 15 114.880 0.171 . 1 . . 48 . . 432 GLU N . 27373 1 746 . 1 1 186 186 ALA H H 1 6.228 0.016 . 1 . . 225 . . 433 ALA H . 27373 1 747 . 1 1 186 186 ALA C C 13 177.863 0.052 . 1 . . 872 . . 433 ALA C . 27373 1 748 . 1 1 186 186 ALA CA C 13 53.483 0.022 . 1 . . 870 . . 433 ALA CA . 27373 1 749 . 1 1 186 186 ALA CB C 13 15.933 . . 1 . . 871 . . 433 ALA CB . 27373 1 750 . 1 1 186 186 ALA N N 15 126.418 0.105 . 1 . . 226 . . 433 ALA N . 27373 1 751 . 1 1 187 187 ALA H H 1 7.290 0.006 . 1 . . 616 . . 434 ALA H . 27373 1 752 . 1 1 187 187 ALA C C 13 179.198 0.027 . 1 . . 885 . . 434 ALA C . 27373 1 753 . 1 1 187 187 ALA CA C 13 53.818 0.03 . 1 . . 881 . . 434 ALA CA . 27373 1 754 . 1 1 187 187 ALA CB C 13 18.420 0.018 . 1 . . 882 . . 434 ALA CB . 27373 1 755 . 1 1 187 187 ALA N N 15 119.861 0.078 . 1 . . 617 . . 434 ALA N . 27373 1 756 . 1 1 188 188 LEU H H 1 7.982 0.024 . 1 . . 31 . . 435 LEU H . 27373 1 757 . 1 1 188 188 LEU C C 13 178.618 0.012 . 1 . . 888 . . 435 LEU C . 27373 1 758 . 1 1 188 188 LEU CA C 13 56.111 0.028 . 1 . . 883 . . 435 LEU CA . 27373 1 759 . 1 1 188 188 LEU CB C 13 40.942 0.042 . 1 . . 884 . . 435 LEU CB . 27373 1 760 . 1 1 188 188 LEU N N 15 113.844 0.155 . 1 . . 32 . . 435 LEU N . 27373 1 761 . 1 1 189 189 TYR H H 1 6.014 0.008 . 1 . . 705 . . 436 TYR H . 27373 1 762 . 1 1 189 189 TYR C C 13 176.511 0.071 . 1 . . 889 . . 436 TYR C . 27373 1 763 . 1 1 189 189 TYR CA C 13 55.549 0.155 . 1 . . 886 . . 436 TYR CA . 27373 1 764 . 1 1 189 189 TYR CB C 13 38.636 0.165 . 1 . . 887 . . 436 TYR CB . 27373 1 765 . 1 1 189 189 TYR N N 15 112.711 0.139 . 1 . . 706 . . 436 TYR N . 27373 1 766 . 1 1 190 190 GLY H H 1 7.028 0.02 . 1 . . 707 . . 437 GLY H . 27373 1 767 . 1 1 190 190 GLY CA C 13 45.998 0.089 . 1 . . 890 . . 437 GLY CA . 27373 1 768 . 1 1 190 190 GLY N N 15 109.072 0.223 . 1 . . 708 . . 437 GLY N . 27373 1 769 . 1 1 191 191 ARG H H 1 6.873 0.012 . 1 . . 873 . . 438 ARG H . 27373 1 770 . 1 1 191 191 ARG CA C 13 54.473 0.059 . 1 . . 891 . . 438 ARG CA . 27373 1 771 . 1 1 191 191 ARG CB C 13 27.718 0.034 . 1 . . 892 . . 438 ARG CB . 27373 1 772 . 1 1 191 191 ARG N N 15 121.779 0.096 . 1 . . 874 . . 438 ARG N . 27373 1 773 . 1 1 192 192 PHE H H 1 7.814 0.015 . 1 . . 875 . . 439 PHE H . 27373 1 774 . 1 1 192 192 PHE C C 13 176.736 . . 1 . . 1117 . . 439 PHE C . 27373 1 775 . 1 1 192 192 PHE CA C 13 57.427 0.054 . 1 . . 893 . . 439 PHE CA . 27373 1 776 . 1 1 192 192 PHE CB C 13 38.883 . . 1 . . 894 . . 439 PHE CB . 27373 1 777 . 1 1 192 192 PHE N N 15 125.088 0.268 . 1 . . 876 . . 439 PHE N . 27373 1 778 . 1 1 193 193 THR H H 1 9.180 0.036 . 1 . . 877 . . 440 THR H . 27373 1 779 . 1 1 193 193 THR C C 13 176.325 0.03 . 1 . . 1118 . . 440 THR C . 27373 1 780 . 1 1 193 193 THR CA C 13 59.991 0.075 . 1 . . 895 . . 440 THR CA . 27373 1 781 . 1 1 193 193 THR N N 15 116.921 0.173 . 1 . . 878 . . 440 THR N . 27373 1 782 . 1 1 194 194 ILE H H 1 9.319 0.009 . 1 . . 71 . . 441 ILE H . 27373 1 783 . 1 1 194 194 ILE C C 13 177.499 0.029 . 1 . . 1119 . . 441 ILE C . 27373 1 784 . 1 1 194 194 ILE CA C 13 61.097 0.014 . 1 . . 1115 . . 441 ILE CA . 27373 1 785 . 1 1 194 194 ILE CB C 13 37.032 . . 1 . . 1116 . . 441 ILE CB . 27373 1 786 . 1 1 194 194 ILE N N 15 123.307 0.131 . 1 . . 72 . . 441 ILE N . 27373 1 787 . 1 1 195 195 LYS H H 1 7.194 0.007 . 1 . . 393 . . 442 LYS H . 27373 1 788 . 1 1 195 195 LYS C C 13 182.026 0.063 . 1 . . 1122 . . 442 LYS C . 27373 1 789 . 1 1 195 195 LYS CA C 13 55.652 0.057 . 1 . . 1120 . . 442 LYS CA . 27373 1 790 . 1 1 195 195 LYS CB C 13 31.407 . . 1 . . 1121 . . 442 LYS CB . 27373 1 791 . 1 1 195 195 LYS N N 15 114.917 0.138 . 1 . . 394 . . 442 LYS N . 27373 1 792 . 1 1 196 196 SER H H 1 8.250 0.005 . 1 . . 1093 . . 443 SER H . 27373 1 793 . 1 1 196 196 SER C C 13 178.761 . . 1 . . 1124 . . 443 SER C . 27373 1 794 . 1 1 196 196 SER CA C 13 61.647 0.042 . 1 . . 1123 . . 443 SER CA . 27373 1 795 . 1 1 196 196 SER N N 15 120.330 0.129 . 1 . . 1094 . . 443 SER N . 27373 1 796 . 1 1 197 197 ASP H H 1 7.660 0.004 . 1 . . 1097 . . 444 ASP H . 27373 1 797 . 1 1 197 197 ASP C C 13 179.391 . . 1 . . 1132 . . 444 ASP C . 27373 1 798 . 1 1 197 197 ASP CA C 13 58.120 0.072 . 1 . . 1125 . . 444 ASP CA . 27373 1 799 . 1 1 197 197 ASP CB C 13 39.220 0.05 . 1 . . 1127 . . 444 ASP CB . 27373 1 800 . 1 1 197 197 ASP N N 15 126.995 0.139 . 1 . . 1098 . . 444 ASP N . 27373 1 801 . 1 1 198 198 VAL H H 1 7.853 0.011 . 1 . . 239 . . 445 VAL H . 27373 1 802 . 1 1 198 198 VAL C C 13 178.017 . . 1 . . 1133 . . 445 VAL C . 27373 1 803 . 1 1 198 198 VAL CA C 13 67.229 0.044 . 1 . . 1126 . . 445 VAL CA . 27373 1 804 . 1 1 198 198 VAL CB C 13 30.626 . . 1 . . 1128 . . 445 VAL CB . 27373 1 805 . 1 1 198 198 VAL N N 15 123.196 0.112 . 1 . . 240 . . 445 VAL N . 27373 1 806 . 1 1 199 199 TRP H H 1 7.135 0.007 . 1 . . 1099 . . 446 TRP H . 27373 1 807 . 1 1 199 199 TRP C C 13 179.777 0.069 . 1 . . 1134 . . 446 TRP C . 27373 1 808 . 1 1 199 199 TRP CA C 13 61.451 0.05 . 1 . . 1129 . . 446 TRP CA . 27373 1 809 . 1 1 199 199 TRP CB C 13 27.878 . . 1 . . 1130 . . 446 TRP CB . 27373 1 810 . 1 1 199 199 TRP N N 15 121.070 0.189 . 1 . . 1100 . . 446 TRP N . 27373 1 811 . 1 1 200 200 SER H H 1 8.255 0.005 . 1 . . 1101 . . 447 SER H . 27373 1 812 . 1 1 200 200 SER C C 13 176.587 . . 1 . . 1138 . . 447 SER C . 27373 1 813 . 1 1 200 200 SER CA C 13 61.873 0.035 . 1 . . 1131 . . 447 SER CA . 27373 1 814 . 1 1 200 200 SER CB C 13 63.812 . . 1 . . 1137 . . 447 SER CB . 27373 1 815 . 1 1 200 200 SER N N 15 115.311 0.272 . 1 . . 1102 . . 447 SER N . 27373 1 816 . 1 1 201 201 PHE H H 1 9.063 0.01 . 1 . . 1103 . . 448 PHE H . 27373 1 817 . 1 1 201 201 PHE C C 13 176.833 0.003 . 1 . . 1139 . . 448 PHE C . 27373 1 818 . 1 1 201 201 PHE CA C 13 61.389 0.057 . 1 . . 1135 . . 448 PHE CA . 27373 1 819 . 1 1 201 201 PHE CB C 13 38.600 . . 1 . . 1136 . . 448 PHE CB . 27373 1 820 . 1 1 201 201 PHE N N 15 123.932 0.13 . 1 . . 1104 . . 448 PHE N . 27373 1 821 . 1 1 202 202 GLY H H 1 7.877 0.006 . 1 . . 7 . . 449 GLY H . 27373 1 822 . 1 1 202 202 GLY C C 13 175.941 . . 1 . . 1143 . . 449 GLY C . 27373 1 823 . 1 1 202 202 GLY CA C 13 46.972 0.025 . 1 . . 1140 . . 449 GLY CA . 27373 1 824 . 1 1 202 202 GLY N N 15 107.395 0.126 . 1 . . 8 . . 449 GLY N . 27373 1 825 . 1 1 203 203 ILE H H 1 7.718 0.003 . 1 . . 1041 . . 450 ILE H . 27373 1 826 . 1 1 203 203 ILE C C 13 180.942 . . 1 . . 1144 . . 450 ILE C . 27373 1 827 . 1 1 203 203 ILE CA C 13 62.567 . . 1 . . 1141 . . 450 ILE CA . 27373 1 828 . 1 1 203 203 ILE N N 15 119.583 0.036 . 1 . . 1042 . . 450 ILE N . 27373 1 829 . 1 1 204 204 LEU C C 13 179.607 0.012 . 1 . . 3063 . . 451 LEU C . 27373 1 830 . 1 1 204 204 LEU CA C 13 58.000 0.0 . 1 . . 1146 . . 451 LEU CA . 27373 1 831 . 1 1 205 205 LEU H H 1 8.128 0.004 . 1 . . 1111 . . 452 LEU H . 27373 1 832 . 1 1 205 205 LEU C C 13 180.638 . . 1 . . 1151 . . 452 LEU C . 27373 1 833 . 1 1 205 205 LEU CA C 13 58.162 0.017 . 1 . . 1145 . . 452 LEU CA . 27373 1 834 . 1 1 205 205 LEU CB C 13 41.099 . . 1 . . 1147 . . 452 LEU CB . 27373 1 835 . 1 1 205 205 LEU N N 15 118.854 0.105 . 1 . . 1112 . . 452 LEU N . 27373 1 836 . 1 1 206 206 THR H H 1 7.629 0.007 . 1 . . 712 . . 453 THR H . 27373 1 837 . 1 1 206 206 THR C C 13 176.141 . . 1 . . 1152 . . 453 THR C . 27373 1 838 . 1 1 206 206 THR CA C 13 65.853 0.112 . 1 . . 1148 . . 453 THR CA . 27373 1 839 . 1 1 206 206 THR CB C 13 67.877 0.027 . 1 . . 1149 . . 453 THR CB . 27373 1 840 . 1 1 206 206 THR N N 15 114.227 0.117 . 1 . . 711 . . 453 THR N . 27373 1 841 . 1 1 207 207 GLU H H 1 7.421 0.015 . 1 . . 1109 . . 454 GLU H . 27373 1 842 . 1 1 207 207 GLU C C 13 178.624 . . 1 . . 1156 . . 454 GLU C . 27373 1 843 . 1 1 207 207 GLU CA C 13 60.640 0.05 . 1 . . 1150 . . 454 GLU CA . 27373 1 844 . 1 1 207 207 GLU CB C 13 30.276 . . 1 . . 1153 . . 454 GLU CB . 27373 1 845 . 1 1 207 207 GLU N N 15 124.670 0.142 . 1 . . 1110 . . 454 GLU N . 27373 1 846 . 1 1 208 208 LEU H H 1 8.055 0.009 . 1 . . 1113 . . 455 LEU H . 27373 1 847 . 1 1 208 208 LEU C C 13 178.101 0.069 . 1 . . 1155 . . 455 LEU C . 27373 1 848 . 1 1 208 208 LEU CA C 13 58.068 0.094 . 1 . . 1154 . . 455 LEU CA . 27373 1 849 . 1 1 208 208 LEU N N 15 116.423 0.212 . 1 . . 1114 . . 455 LEU N . 27373 1 850 . 1 1 209 209 THR H H 1 7.220 0.008 . 1 . . 179 . . 456 THR H . 27373 1 851 . 1 1 209 209 THR C C 13 175.259 0.011 . 1 . . 1157 . . 456 THR C . 27373 1 852 . 1 1 209 209 THR CA C 13 64.046 0.069 . 1 . . 543 . . 456 THR CA . 27373 1 853 . 1 1 209 209 THR CB C 13 69.489 0.092 . 1 . . 544 . . 456 THR CB . 27373 1 854 . 1 1 209 209 THR N N 15 103.610 0.034 . 1 . . 180 . . 456 THR N . 27373 1 855 . 1 1 210 210 THR H H 1 7.147 0.009 . 1 . . 409 . . 457 THR H . 27373 1 856 . 1 1 210 210 THR C C 13 174.101 0.02 . 1 . . 542 . . 457 THR C . 27373 1 857 . 1 1 210 210 THR CA C 13 61.039 0.156 . 1 . . 540 . . 457 THR CA . 27373 1 858 . 1 1 210 210 THR CB C 13 68.957 0.168 . 1 . . 541 . . 457 THR CB . 27373 1 859 . 1 1 210 210 THR N N 15 109.222 0.122 . 1 . . 410 . . 457 THR N . 27373 1 860 . 1 1 211 211 LYS H H 1 7.577 0.01 . 1 . . 213 . . 458 LYS H . 27373 1 861 . 1 1 211 211 LYS C C 13 175.092 0.019 . 1 . . 539 . . 458 LYS C . 27373 1 862 . 1 1 211 211 LYS CA C 13 57.766 0.077 . 1 . . 537 . . 458 LYS CA . 27373 1 863 . 1 1 211 211 LYS CB C 13 27.879 0.08 . 1 . . 538 . . 458 LYS CB . 27373 1 864 . 1 1 211 211 LYS N N 15 118.132 0.119 . 1 . . 214 . . 458 LYS N . 27373 1 865 . 1 1 212 212 GLY H H 1 8.897 0.012 . 1 . . 1 . . 459 GLY H . 27373 1 866 . 1 1 212 212 GLY C C 13 173.653 . . 1 . . 536 . . 459 GLY C . 27373 1 867 . 1 1 212 212 GLY CA C 13 44.944 0.077 . 1 . . 535 . . 459 GLY CA . 27373 1 868 . 1 1 212 212 GLY N N 15 102.993 0.082 . 1 . . 2 . . 459 GLY N . 27373 1 869 . 1 1 213 213 ARG H H 1 7.140 0.005 . 1 . . 259 . . 460 ARG H . 27373 1 870 . 1 1 213 213 ARG C C 13 176.469 0.014 . 1 . . 534 . . 460 ARG C . 27373 1 871 . 1 1 213 213 ARG CA C 13 55.999 0.119 . 1 . . 530 . . 460 ARG CA . 27373 1 872 . 1 1 213 213 ARG CB C 13 28.649 0.058 . 1 . . 532 . . 460 ARG CB . 27373 1 873 . 1 1 213 213 ARG N N 15 122.373 0.111 . 1 . . 260 . . 460 ARG N . 27373 1 874 . 1 1 214 214 VAL H H 1 7.834 0.008 . 1 . . 205 . . 461 VAL H . 27373 1 875 . 1 1 214 214 VAL C C 13 174.035 . . 1 . . 533 . . 461 VAL C . 27373 1 876 . 1 1 214 214 VAL CA C 13 59.833 0.065 . 1 . . 529 . . 461 VAL CA . 27373 1 877 . 1 1 214 214 VAL CB C 13 31.479 . . 1 . . 531 . . 461 VAL CB . 27373 1 878 . 1 1 214 214 VAL N N 15 127.029 0.102 . 1 . . 206 . . 461 VAL N . 27373 1 879 . 1 1 215 215 PRO C C 13 174.416 0.067 . 1 . . 929 . . 462 PRO C . 27373 1 880 . 1 1 215 215 PRO CA C 13 61.789 0.062 . 1 . . 924 . . 462 PRO CA . 27373 1 881 . 1 1 215 215 PRO CB C 13 31.829 0.004 . 1 . . 927 . . 462 PRO CB . 27373 1 882 . 1 1 216 216 TYR H H 1 7.139 0.016 . 1 . . 391 . . 463 TYR H . 27373 1 883 . 1 1 216 216 TYR C C 13 172.635 . . 1 . . 928 . . 463 TYR C . 27373 1 884 . 1 1 216 216 TYR CA C 13 56.994 0.065 . 1 . . 925 . . 463 TYR CA . 27373 1 885 . 1 1 216 216 TYR CB C 13 36.075 . . 1 . . 926 . . 463 TYR CB . 27373 1 886 . 1 1 216 216 TYR N N 15 114.910 0.124 . 1 . . 392 . . 463 TYR N . 27373 1 887 . 1 1 217 217 PRO C C 13 176.938 0.008 . 1 . . 993 . . 464 PRO C . 27373 1 888 . 1 1 217 217 PRO CA C 13 63.681 . . 1 . . 991 . . 464 PRO CA . 27373 1 889 . 1 1 217 217 PRO CB C 13 30.257 . . 1 . . 992 . . 464 PRO CB . 27373 1 890 . 1 1 218 218 GLY H H 1 8.401 0.034 . 1 . . 15 . . 465 GLY H . 27373 1 891 . 1 1 218 218 GLY C C 13 173.823 0.025 . 1 . . 750 . . 465 GLY C . 27373 1 892 . 1 1 218 218 GLY CA C 13 44.770 0.135 . 1 . . 747 . . 465 GLY CA . 27373 1 893 . 1 1 218 218 GLY N N 15 111.562 0.293 . 1 . . 16 . . 465 GLY N . 27373 1 894 . 1 1 219 219 MET H H 1 7.585 0.009 . 1 . . 289 . . 466 MET H . 27373 1 895 . 1 1 219 219 MET C C 13 176.644 0.065 . 1 . . 749 . . 466 MET C . 27373 1 896 . 1 1 219 219 MET CA C 13 54.595 0.082 . 1 . . 746 . . 466 MET CA . 27373 1 897 . 1 1 219 219 MET CB C 13 34.152 0.012 . 1 . . 748 . . 466 MET CB . 27373 1 898 . 1 1 219 219 MET N N 15 119.442 0.186 . 1 . . 290 . . 466 MET N . 27373 1 899 . 1 1 220 220 VAL H H 1 8.236 0.008 . 1 . . 371 . . 467 VAL H . 27373 1 900 . 1 1 220 220 VAL CA C 13 59.860 0.063 . 1 . . 751 . . 467 VAL CA . 27373 1 901 . 1 1 220 220 VAL CB C 13 31.551 0.005 . 1 . . 752 . . 467 VAL CB . 27373 1 902 . 1 1 220 220 VAL N N 15 118.151 0.097 . 1 . . 372 . . 467 VAL N . 27373 1 903 . 1 1 221 221 ASN H H 1 8.357 0.007 . 1 . . 139 . . 468 ASN H . 27373 1 904 . 1 1 221 221 ASN CA C 13 56.574 0.071 . 1 . . 753 . . 468 ASN CA . 27373 1 905 . 1 1 221 221 ASN CB C 13 37.294 . . 1 . . 754 . . 468 ASN CB . 27373 1 906 . 1 1 221 221 ASN N N 15 121.818 0.071 . 1 . . 140 . . 468 ASN N . 27373 1 907 . 1 1 222 222 ARG H H 1 8.202 0.012 . 1 . . 431 . . 469 ARG H . 27373 1 908 . 1 1 222 222 ARG C C 13 177.022 . . 1 . . 3060 . . 469 ARG C . 27373 1 909 . 1 1 222 222 ARG CA C 13 58.278 0.083 . 1 . . 755 . . 469 ARG CA . 27373 1 910 . 1 1 222 222 ARG CB C 13 28.642 0.02 . 1 . . 756 . . 469 ARG CB . 27373 1 911 . 1 1 222 222 ARG N N 15 116.213 0.159 . 1 . . 432 . . 469 ARG N . 27373 1 912 . 1 1 223 223 GLU H H 1 6.904 0.017 . 1 . . 355 . . 470 GLU H . 27373 1 913 . 1 1 223 223 GLU C C 13 177.417 0.002 . 1 . . 826 . . 470 GLU C . 27373 1 914 . 1 1 223 223 GLU CA C 13 56.918 0.016 . 1 . . 757 . . 470 GLU CA . 27373 1 915 . 1 1 223 223 GLU CB C 13 29.920 0.033 . 1 . . 758 . . 470 GLU CB . 27373 1 916 . 1 1 223 223 GLU N N 15 118.175 0.121 . 1 . . 356 . . 470 GLU N . 27373 1 917 . 1 1 224 224 VAL H H 1 7.007 0.011 . 1 . . 744 . . 471 VAL H . 27373 1 918 . 1 1 224 224 VAL C C 13 176.819 0.021 . 1 . . 825 . . 471 VAL C . 27373 1 919 . 1 1 224 224 VAL CA C 13 66.255 0.038 . 1 . . 823 . . 471 VAL CA . 27373 1 920 . 1 1 224 224 VAL CB C 13 30.547 0.019 . 1 . . 824 . . 471 VAL CB . 27373 1 921 . 1 1 224 224 VAL N N 15 118.585 0.187 . 1 . . 745 . . 471 VAL N . 27373 1 922 . 1 1 225 225 LEU H H 1 7.511 0.01 . 1 . . 435 . . 472 LEU H . 27373 1 923 . 1 1 225 225 LEU C C 13 178.490 0.012 . 1 . . 821 . . 472 LEU C . 27373 1 924 . 1 1 225 225 LEU CA C 13 57.769 0.023 . 1 . . 820 . . 472 LEU CA . 27373 1 925 . 1 1 225 225 LEU CB C 13 40.343 0.004 . 1 . . 822 . . 472 LEU CB . 27373 1 926 . 1 1 225 225 LEU N N 15 117.605 0.052 . 1 . . 436 . . 472 LEU N . 27373 1 927 . 1 1 226 226 ASP H H 1 7.490 0.006 . 1 . . 209 . . 473 ASP H . 27373 1 928 . 1 1 226 226 ASP C C 13 178.741 0.004 . 1 . . 818 . . 473 ASP C . 27373 1 929 . 1 1 226 226 ASP CA C 13 57.036 0.056 . 1 . . 817 . . 473 ASP CA . 27373 1 930 . 1 1 226 226 ASP CB C 13 40.638 . . 1 . . 819 . . 473 ASP CB . 27373 1 931 . 1 1 226 226 ASP N N 15 117.514 0.106 . 1 . . 210 . . 473 ASP N . 27373 1 932 . 1 1 227 227 GLN H H 1 7.607 0.011 . 1 . . 333 . . 474 GLN H . 27373 1 933 . 1 1 227 227 GLN C C 13 179.600 0.047 . 1 . . 816 . . 474 GLN C . 27373 1 934 . 1 1 227 227 GLN CA C 13 58.642 0.118 . 1 . . 813 . . 474 GLN CA . 27373 1 935 . 1 1 227 227 GLN CB C 13 25.786 0.072 . 1 . . 815 . . 474 GLN CB . 27373 1 936 . 1 1 227 227 GLN N N 15 116.058 0.1 . 1 . . 334 . . 474 GLN N . 27373 1 937 . 1 1 228 228 VAL H H 1 8.739 0.015 . 1 . . 81 . . 475 VAL H . 27373 1 938 . 1 1 228 228 VAL C C 13 181.728 0.003 . 1 . . 811 . . 475 VAL C . 27373 1 939 . 1 1 228 228 VAL CA C 13 65.338 0.129 . 1 . . 809 . . 475 VAL CA . 27373 1 940 . 1 1 228 228 VAL CB C 13 31.011 0.083 . 1 . . 814 . . 475 VAL CB . 27373 1 941 . 1 1 228 228 VAL N N 15 120.831 0.186 . 1 . . 82 . . 475 VAL N . 27373 1 942 . 1 1 229 229 GLU H H 1 8.170 0.014 . 1 . . 195 . . 476 GLU H . 27373 1 943 . 1 1 229 229 GLU C C 13 177.644 0.026 . 1 . . 810 . . 476 GLU C . 27373 1 944 . 1 1 229 229 GLU CA C 13 59.009 0.106 . 1 . . 808 . . 476 GLU CA . 27373 1 945 . 1 1 229 229 GLU CB C 13 28.289 0.061 . 1 . . 812 . . 476 GLU CB . 27373 1 946 . 1 1 229 229 GLU N N 15 123.474 0.126 . 1 . . 196 . . 476 GLU N . 27373 1 947 . 1 1 230 230 ARG H H 1 6.971 0.007 . 1 . . 343 . . 477 ARG H . 27373 1 948 . 1 1 230 230 ARG C C 13 176.538 0.04 . 1 . . 558 . . 477 ARG C . 27373 1 949 . 1 1 230 230 ARG CA C 13 56.358 0.052 . 1 . . 556 . . 477 ARG CA . 27373 1 950 . 1 1 230 230 ARG CB C 13 29.337 0.055 . 1 . . 557 . . 477 ARG CB . 27373 1 951 . 1 1 230 230 ARG N N 15 116.481 0.142 . 1 . . 344 . . 477 ARG N . 27373 1 952 . 1 1 231 231 GLY H H 1 7.354 0.016 . 1 . . 183 . . 478 GLY H . 27373 1 953 . 1 1 231 231 GLY C C 13 174.127 0.012 . 1 . . 555 . . 478 GLY C . 27373 1 954 . 1 1 231 231 GLY CA C 13 44.459 0.118 . 1 . . 554 . . 478 GLY CA . 27373 1 955 . 1 1 231 231 GLY N N 15 106.098 0.129 . 1 . . 184 . . 478 GLY N . 27373 1 956 . 1 1 232 232 TYR H H 1 7.990 0.008 . 1 . . 199 . . 479 TYR H . 27373 1 957 . 1 1 232 232 TYR C C 13 175.764 0.014 . 1 . . 553 . . 479 TYR C . 27373 1 958 . 1 1 232 232 TYR CA C 13 60.122 0.116 . 1 . . 549 . . 479 TYR CA . 27373 1 959 . 1 1 232 232 TYR CB C 13 38.467 0.113 . 1 . . 550 . . 479 TYR CB . 27373 1 960 . 1 1 232 232 TYR N N 15 124.002 0.127 . 1 . . 200 . . 479 TYR N . 27373 1 961 . 1 1 233 233 ARG H H 1 6.591 0.007 . 1 . . 223 . . 480 ARG H . 27373 1 962 . 1 1 233 233 ARG C C 13 174.312 0.017 . 1 . . 552 . . 480 ARG C . 27373 1 963 . 1 1 233 233 ARG CA C 13 51.585 0.063 . 1 . . 546 . . 480 ARG CA . 27373 1 964 . 1 1 233 233 ARG CB C 13 32.335 0.132 . 1 . . 548 . . 480 ARG CB . 27373 1 965 . 1 1 233 233 ARG N N 15 125.873 0.118 . 1 . . 224 . . 480 ARG N . 27373 1 966 . 1 1 234 234 MET H H 1 7.348 0.004 . 1 . . 295 . . 481 MET H . 27373 1 967 . 1 1 234 234 MET C C 13 174.276 . . 1 . . 551 . . 481 MET C . 27373 1 968 . 1 1 234 234 MET CA C 13 55.089 0.097 . 1 . . 545 . . 481 MET CA . 27373 1 969 . 1 1 234 234 MET CB C 13 33.226 . . 1 . . 547 . . 481 MET CB . 27373 1 970 . 1 1 234 234 MET N N 15 119.465 0.124 . 1 . . 296 . . 481 MET N . 27373 1 971 . 1 1 235 235 PRO C C 13 174.547 . . 1 . . 935 . . 482 PRO C . 27373 1 972 . 1 1 235 235 PRO CA C 13 61.169 0.066 . 1 . . 931 . . 482 PRO CA . 27373 1 973 . 1 1 235 235 PRO CB C 13 31.618 . . 1 . . 933 . . 482 PRO CB . 27373 1 974 . 1 1 236 236 CYS H H 1 7.739 0.006 . 1 . . 277 . . 483 CYS H . 27373 1 975 . 1 1 236 236 CYS C C 13 173.277 . . 1 . . 934 . . 483 CYS C . 27373 1 976 . 1 1 236 236 CYS CA C 13 57.762 . . 1 . . 930 . . 483 CYS CA . 27373 1 977 . 1 1 236 236 CYS CB C 13 26.472 . . 1 . . 932 . . 483 CYS CB . 27373 1 978 . 1 1 236 236 CYS N N 15 121.101 0.177 . 1 . . 278 . . 483 CYS N . 27373 1 979 . 1 1 238 238 PRO C C 13 177.600 0.013 . 1 . . 1088 . . 485 PRO C . 27373 1 980 . 1 1 238 238 PRO CA C 13 63.863 0.104 . 1 . . 1085 . . 485 PRO CA . 27373 1 981 . 1 1 238 238 PRO CB C 13 30.758 0.086 . 1 . . 1084 . . 485 PRO CB . 27373 1 982 . 1 1 239 239 GLU H H 1 8.322 0.006 . 1 . . 41 . . 486 GLU H . 27373 1 983 . 1 1 239 239 GLU C C 13 174.037 0.042 . 1 . . 1086 . . 486 GLU C . 27373 1 984 . 1 1 239 239 GLU CA C 13 58.063 0.076 . 1 . . 1081 . . 486 GLU CA . 27373 1 985 . 1 1 239 239 GLU CB C 13 27.518 0.049 . 1 . . 1083 . . 486 GLU CB . 27373 1 986 . 1 1 239 239 GLU N N 15 115.322 0.107 . 1 . . 42 . . 486 GLU N . 27373 1 987 . 1 1 240 240 CYS H H 1 7.523 0.012 . 1 . . 245 . . 487 CYS H . 27373 1 988 . 1 1 240 240 CYS C C 13 171.933 . . 1 . . 1087 . . 487 CYS C . 27373 1 989 . 1 1 240 240 CYS CA C 13 55.370 0.116 . 1 . . 1080 . . 487 CYS CA . 27373 1 990 . 1 1 240 240 CYS CB C 13 28.512 . . 1 . . 1082 . . 487 CYS CB . 27373 1 991 . 1 1 240 240 CYS N N 15 122.280 0.067 . 1 . . 246 . . 487 CYS N . 27373 1 992 . 1 1 241 241 PRO C C 13 178.399 0.016 . 1 . . 846 . . 488 PRO C . 27373 1 993 . 1 1 241 241 PRO CA C 13 62.895 0.105 . 1 . . 843 . . 488 PRO CA . 27373 1 994 . 1 1 241 241 PRO CB C 13 31.303 0.181 . 1 . . 844 . . 488 PRO CB . 27373 1 995 . 1 1 242 242 GLU H H 1 8.791 0.005 . 1 . . 107 . . 489 GLU H . 27373 1 996 . 1 1 242 242 GLU C C 13 178.579 0.06 . 1 . . 3061 . . 489 GLU C . 27373 1 997 . 1 1 242 242 GLU CA C 13 59.350 0.08 . 1 . . 840 . . 489 GLU CA . 27373 1 998 . 1 1 242 242 GLU CB C 13 27.871 0.055 . 1 . . 842 . . 489 GLU CB . 27373 1 999 . 1 1 242 242 GLU N N 15 127.435 0.086 . 1 . . 108 . . 489 GLU N . 27373 1 1000 . 1 1 243 243 SER H H 1 8.659 0.012 . 1 . . 13 . . 490 SER H . 27373 1 1001 . 1 1 243 243 SER C C 13 177.696 0.013 . 1 . . 845 . . 490 SER C . 27373 1 1002 . 1 1 243 243 SER CA C 13 60.348 0.103 . 1 . . 838 . . 490 SER CA . 27373 1 1003 . 1 1 243 243 SER CB C 13 61.419 . . 1 . . 841 . . 490 SER CB . 27373 1 1004 . 1 1 243 243 SER N N 15 113.265 0.281 . 1 . . 14 . . 490 SER N . 27373 1 1005 . 1 1 244 244 LEU H H 1 7.106 0.007 . 1 . . 265 . . 491 LEU H . 27373 1 1006 . 1 1 244 244 LEU C C 13 178.464 0.021 . 1 . . 1164 . . 491 LEU C . 27373 1 1007 . 1 1 244 244 LEU CA C 13 56.075 0.047 . 1 . . 837 . . 491 LEU CA . 27373 1 1008 . 1 1 244 244 LEU CB C 13 40.831 0.017 . 1 . . 839 . . 491 LEU CB . 27373 1 1009 . 1 1 244 244 LEU N N 15 123.148 0.19 . 1 . . 266 . . 491 LEU N . 27373 1 1010 . 1 1 245 245 HIS H H 1 7.224 0.007 . 1 . . 1162 . . 492 HIS H . 27373 1 1011 . 1 1 245 245 HIS C C 13 177.144 0.042 . 1 . . 1170 . . 492 HIS C . 27373 1 1012 . 1 1 245 245 HIS CA C 13 59.104 0.008 . 1 . . 1169 . . 492 HIS CA . 27373 1 1013 . 1 1 245 245 HIS CB C 13 30.678 0.081 . 1 . . 1172 . . 492 HIS CB . 27373 1 1014 . 1 1 245 245 HIS N N 15 120.648 0.129 . 1 . . 1163 . . 492 HIS N . 27373 1 1015 . 1 1 246 246 ASP H H 1 8.741 0.008 . 1 . . 1160 . . 493 ASP H . 27373 1 1016 . 1 1 246 246 ASP C C 13 178.181 0.022 . 1 . . 1174 . . 493 ASP C . 27373 1 1017 . 1 1 246 246 ASP CA C 13 57.218 0.047 . 1 . . 1171 . . 493 ASP CA . 27373 1 1018 . 1 1 246 246 ASP CB C 13 39.545 . . 1 . . 1177 . . 493 ASP CB . 27373 1 1019 . 1 1 246 246 ASP N N 15 121.104 0.304 . 1 . . 1161 . . 493 ASP N . 27373 1 1020 . 1 1 247 247 LEU H H 1 6.438 0.006 . 1 . . 319 . . 494 LEU H . 27373 1 1021 . 1 1 247 247 LEU C C 13 179.325 0.075 . 1 . . 1178 . . 494 LEU C . 27373 1 1022 . 1 1 247 247 LEU CA C 13 57.381 0.001 . 1 . . 1175 . . 494 LEU CA . 27373 1 1023 . 1 1 247 247 LEU CB C 13 40.586 . . 1 . . 1176 . . 494 LEU CB . 27373 1 1024 . 1 1 247 247 LEU N N 15 120.187 0.147 . 1 . . 320 . . 494 LEU N . 27373 1 1025 . 1 1 248 248 MET H H 1 7.090 0.007 . 1 . . 351 . . 495 MET H . 27373 1 1026 . 1 1 248 248 MET C C 13 175.832 . . 1 . . 1180 . . 495 MET C . 27373 1 1027 . 1 1 248 248 MET CA C 13 59.875 0.022 . 1 . . 1179 . . 495 MET CA . 27373 1 1028 . 1 1 248 248 MET N N 15 118.285 0.131 . 1 . . 352 . . 495 MET N . 27373 1 1029 . 1 1 249 249 CYS H H 1 7.294 0.019 . 1 . . 1165 . . 496 CYS H . 27373 1 1030 . 1 1 249 249 CYS C C 13 178.171 . . 1 . . 1183 . . 496 CYS C . 27373 1 1031 . 1 1 249 249 CYS CA C 13 63.213 0.059 . 1 . . 1181 . . 496 CYS CA . 27373 1 1032 . 1 1 249 249 CYS N N 15 112.419 0.02 . 1 . . 1166 . . 496 CYS N . 27373 1 1033 . 1 1 250 250 GLN H H 1 7.226 0.007 . 1 . . 1158 . . 497 GLN H . 27373 1 1034 . 1 1 250 250 GLN C C 13 178.258 0.001 . 1 . . 1184 . . 497 GLN C . 27373 1 1035 . 1 1 250 250 GLN CA C 13 58.789 0.01 . 1 . . 1182 . . 497 GLN CA . 27373 1 1036 . 1 1 250 250 GLN N N 15 121.037 0.129 . 1 . . 1159 . . 497 GLN N . 27373 1 1037 . 1 1 251 251 CYS H H 1 6.638 0.009 . 1 . . 361 . . 498 CYS H . 27373 1 1038 . 1 1 251 251 CYS CA C 13 62.671 0.036 . 1 . . 1185 . . 498 CYS CA . 27373 1 1039 . 1 1 251 251 CYS N N 15 116.160 0.26 . 1 . . 362 . . 498 CYS N . 27373 1 1040 . 1 1 252 252 TRP H H 1 6.205 0.005 . 1 . . 1167 . . 499 TRP H . 27373 1 1041 . 1 1 252 252 TRP C C 13 176.212 0.01 . 1 . . 1193 . . 499 TRP C . 27373 1 1042 . 1 1 252 252 TRP CA C 13 51.824 0.003 . 1 . . 1186 . . 499 TRP CA . 27373 1 1043 . 1 1 252 252 TRP N N 15 111.708 0.157 . 1 . . 1168 . . 499 TRP N . 27373 1 1044 . 1 1 253 253 ARG H H 1 6.505 0.004 . 1 . . 317 . . 500 ARG H . 27373 1 1045 . 1 1 253 253 ARG C C 13 177.585 0.02 . 1 . . 1192 . . 500 ARG C . 27373 1 1046 . 1 1 253 253 ARG CA C 13 56.355 0.042 . 1 . . 1187 . . 500 ARG CA . 27373 1 1047 . 1 1 253 253 ARG CB C 13 29.358 . . 1 . . 1196 . . 500 ARG CB . 27373 1 1048 . 1 1 253 253 ARG N N 15 119.412 0.229 . 1 . . 318 . . 500 ARG N . 27373 1 1049 . 1 1 254 254 LYS H H 1 8.664 0.015 . 1 . . 123 . . 501 LYS H . 27373 1 1050 . 1 1 254 254 LYS C C 13 176.673 0.087 . 1 . . 1190 . . 501 LYS C . 27373 1 1051 . 1 1 254 254 LYS CA C 13 59.956 0.059 . 1 . . 1188 . . 501 LYS CA . 27373 1 1052 . 1 1 254 254 LYS CB C 13 31.681 0.125 . 1 . . 1195 . . 501 LYS CB . 27373 1 1053 . 1 1 254 254 LYS N N 15 123.996 0.104 . 1 . . 124 . . 501 LYS N . 27373 1 1054 . 1 1 255 255 ASP H H 1 8.001 0.007 . 1 . . 155 . . 502 ASP H . 27373 1 1055 . 1 1 255 255 ASP C C 13 175.196 . . 1 . . 1191 . . 502 ASP C . 27373 1 1056 . 1 1 255 255 ASP CA C 13 50.652 . . 1 . . 1189 . . 502 ASP CA . 27373 1 1057 . 1 1 255 255 ASP CB C 13 40.221 . . 1 . . 1194 . . 502 ASP CB . 27373 1 1058 . 1 1 255 255 ASP N N 15 118.774 0.09 . 1 . . 156 . . 502 ASP N . 27373 1 1059 . 1 1 256 256 PRO C C 13 178.436 . . 1 . . 985 . . 503 PRO C . 27373 1 1060 . 1 1 256 256 PRO CA C 13 64.418 0.162 . 1 . . 981 . . 503 PRO CA . 27373 1 1061 . 1 1 256 256 PRO CB C 13 31.934 0.044 . 1 . . 983 . . 503 PRO CB . 27373 1 1062 . 1 1 257 257 GLU H H 1 7.974 0.02 . 1 . . 23 . . 504 GLU H . 27373 1 1063 . 1 1 257 257 GLU C C 13 177.924 0.008 . 1 . . 984 . . 504 GLU C . 27373 1 1064 . 1 1 257 257 GLU CA C 13 57.494 0.134 . 1 . . 980 . . 504 GLU CA . 27373 1 1065 . 1 1 257 257 GLU CB C 13 28.006 0.085 . 1 . . 982 . . 504 GLU CB . 27373 1 1066 . 1 1 257 257 GLU N N 15 111.896 0.076 . 1 . . 24 . . 504 GLU N . 27373 1 1067 . 1 1 258 258 GLU H H 1 7.399 0.011 . 1 . . 335 . . 505 GLU H . 27373 1 1068 . 1 1 258 258 GLU C C 13 176.912 0.013 . 1 . . 988 . . 505 GLU C . 27373 1 1069 . 1 1 258 258 GLU CA C 13 55.506 0.045 . 1 . . 986 . . 505 GLU CA . 27373 1 1070 . 1 1 258 258 GLU CB C 13 29.747 0.009 . 1 . . 987 . . 505 GLU CB . 27373 1 1071 . 1 1 258 258 GLU N N 15 115.632 0.072 . 1 . . 336 . . 505 GLU N . 27373 1 1072 . 1 1 259 259 ARG H H 1 7.049 0.026 . 1 . . 307 . . 506 ARG H . 27373 1 1073 . 1 1 259 259 ARG C C 13 174.295 . . 1 . . 3062 . . 506 ARG C . 27373 1 1074 . 1 1 259 259 ARG CA C 13 54.203 0.07 . 1 . . 989 . . 506 ARG CA . 27373 1 1075 . 1 1 259 259 ARG CB C 13 28.716 . . 1 . . 990 . . 506 ARG CB . 27373 1 1076 . 1 1 259 259 ARG N N 15 120.761 0.092 . 1 . . 308 . . 506 ARG N . 27373 1 1077 . 1 1 260 260 PRO C C 13 173.792 0.005 . 1 . . 958 . . 507 PRO C . 27373 1 1078 . 1 1 260 260 PRO CA C 13 61.561 0.078 . 1 . . 955 . . 507 PRO CA . 27373 1 1079 . 1 1 260 260 PRO CB C 13 32.344 . . 1 . . 957 . . 507 PRO CB . 27373 1 1080 . 1 1 261 261 THR H H 1 6.992 0.007 . 1 . . 173 . . 508 THR H . 27373 1 1081 . 1 1 261 261 THR C C 13 176.754 0.015 . 1 . . 953 . . 508 THR C . 27373 1 1082 . 1 1 261 261 THR CA C 13 58.764 0.134 . 1 . . 954 . . 508 THR CA . 27373 1 1083 . 1 1 261 261 THR CB C 13 69.986 . . 1 . . 956 . . 508 THR CB . 27373 1 1084 . 1 1 261 261 THR N N 15 104.442 0.114 . 1 . . 174 . . 508 THR N . 27373 1 1085 . 1 1 262 262 PHE H H 1 10.571 0.029 . 1 . . 405 . . 509 PHE H . 27373 1 1086 . 1 1 262 262 PHE C C 13 178.618 0.016 . 1 . . 952 . . 509 PHE C . 27373 1 1087 . 1 1 262 262 PHE CA C 13 63.258 0.088 . 1 . . 950 . . 509 PHE CA . 27373 1 1088 . 1 1 262 262 PHE CB C 13 36.166 0.168 . 1 . . 951 . . 509 PHE CB . 27373 1 1089 . 1 1 262 262 PHE N N 15 121.242 0.086 . 1 . . 406 . . 509 PHE N . 27373 1 1090 . 1 1 263 263 GLU H H 1 8.053 0.006 . 1 . . 165 . . 510 GLU H . 27373 1 1091 . 1 1 263 263 GLU C C 13 178.714 0.026 . 1 . . 949 . . 510 GLU C . 27373 1 1092 . 1 1 263 263 GLU CA C 13 59.527 0.084 . 1 . . 946 . . 510 GLU CA . 27373 1 1093 . 1 1 263 263 GLU CB C 13 28.735 0.15 . 1 . . 947 . . 510 GLU CB . 27373 1 1094 . 1 1 263 263 GLU N N 15 120.629 0.101 . 1 . . 166 . . 510 GLU N . 27373 1 1095 . 1 1 264 264 TYR H H 1 7.883 0.006 . 1 . . 269 . . 511 TYR H . 27373 1 1096 . 1 1 264 264 TYR C C 13 177.637 0.029 . 1 . . 948 . . 511 TYR C . 27373 1 1097 . 1 1 264 264 TYR CA C 13 60.949 0.128 . 1 . . 942 . . 511 TYR CA . 27373 1 1098 . 1 1 264 264 TYR CB C 13 37.106 0.005 . 1 . . 944 . . 511 TYR CB . 27373 1 1099 . 1 1 264 264 TYR N N 15 121.903 0.044 . 1 . . 270 . . 511 TYR N . 27373 1 1100 . 1 1 265 265 LEU H H 1 8.003 0.014 . 1 . . 147 . . 512 LEU H . 27373 1 1101 . 1 1 265 265 LEU C C 13 177.900 0.018 . 1 . . 945 . . 512 LEU C . 27373 1 1102 . 1 1 265 265 LEU CA C 13 57.890 0.022 . 1 . . 836 . . 512 LEU CA . 27373 1 1103 . 1 1 265 265 LEU CB C 13 40.137 . . 1 . . 943 . . 512 LEU CB . 27373 1 1104 . 1 1 265 265 LEU N N 15 119.997 0.172 . 1 . . 148 . . 512 LEU N . 27373 1 1105 . 1 1 266 266 GLN H H 1 8.478 0.007 . 1 . . 363 . . 513 GLN H . 27373 1 1106 . 1 1 266 266 GLN C C 13 176.904 0.018 . 1 . . 835 . . 513 GLN C . 27373 1 1107 . 1 1 266 266 GLN CA C 13 59.805 0.124 . 1 . . 829 . . 513 GLN CA . 27373 1 1108 . 1 1 266 266 GLN CB C 13 26.379 0.146 . 1 . . 832 . . 513 GLN CB . 27373 1 1109 . 1 1 266 266 GLN N N 15 117.718 0.227 . 1 . . 364 . . 513 GLN N . 27373 1 1110 . 1 1 267 267 ALA H H 1 6.897 0.009 . 1 . . 311 . . 514 ALA H . 27373 1 1111 . 1 1 267 267 ALA C C 13 179.583 0.001 . 1 . . 833 . . 514 ALA C . 27373 1 1112 . 1 1 267 267 ALA CA C 13 54.596 0.049 . 1 . . 827 . . 514 ALA CA . 27373 1 1113 . 1 1 267 267 ALA CB C 13 17.252 0.037 . 1 . . 830 . . 514 ALA CB . 27373 1 1114 . 1 1 267 267 ALA N N 15 120.421 0.088 . 1 . . 312 . . 514 ALA N . 27373 1 1115 . 1 1 268 268 PHE H H 1 8.259 0.009 . 1 . . 137 . . 515 PHE H . 27373 1 1116 . 1 1 268 268 PHE C C 13 178.872 0.046 . 1 . . 834 . . 515 PHE C . 27373 1 1117 . 1 1 268 268 PHE CA C 13 60.366 0.037 . 1 . . 828 . . 515 PHE CA . 27373 1 1118 . 1 1 268 268 PHE CB C 13 38.732 . . 1 . . 831 . . 515 PHE CB . 27373 1 1119 . 1 1 268 268 PHE N N 15 118.643 0.134 . 1 . . 138 . . 515 PHE N . 27373 1 1120 . 1 1 269 269 LEU H H 1 7.911 0.008 . 1 . . 1107 . . 516 LEU H . 27373 1 1121 . 1 1 269 269 LEU C C 13 179.012 0.004 . 1 . . 1453 . . 516 LEU C . 27373 1 1122 . 1 1 269 269 LEU CA C 13 57.042 0.123 . 1 . . 1452 . . 516 LEU CA . 27373 1 1123 . 1 1 269 269 LEU N N 15 117.824 0.228 . 1 . . 1108 . . 516 LEU N . 27373 1 1124 . 1 1 270 270 GLU H H 1 8.274 0.004 . 1 . . 133 . . 517 GLU H . 27373 1 1125 . 1 1 270 270 GLU C C 13 178.489 0.004 . 1 . . 615 . . 517 GLU C . 27373 1 1126 . 1 1 270 270 GLU CA C 13 59.222 0.064 . 1 . . 577 . . 517 GLU CA . 27373 1 1127 . 1 1 270 270 GLU CB C 13 28.328 0.062 . 1 . . 614 . . 517 GLU CB . 27373 1 1128 . 1 1 270 270 GLU N N 15 119.633 0.098 . 1 . . 134 . . 517 GLU N . 27373 1 1129 . 1 1 271 271 ASP H H 1 7.101 0.004 . 1 . . 339 . . 518 ASP H . 27373 1 1130 . 1 1 271 271 ASP C C 13 177.169 0.017 . 1 . . 576 . . 518 ASP C . 27373 1 1131 . 1 1 271 271 ASP CA C 13 53.293 0.161 . 1 . . 574 . . 518 ASP CA . 27373 1 1132 . 1 1 271 271 ASP CB C 13 40.074 0.16 . 1 . . 575 . . 518 ASP CB . 27373 1 1133 . 1 1 271 271 ASP N N 15 116.297 0.139 . 1 . . 340 . . 518 ASP N . 27373 1 1134 . 1 1 272 272 TYR H H 1 6.773 0.013 . 1 . . 263 . . 519 TYR H . 27373 1 1135 . 1 1 272 272 TYR C C 13 176.778 0.062 . 1 . . 573 . . 519 TYR C . 27373 1 1136 . 1 1 272 272 TYR CA C 13 62.518 0.119 . 1 . . 570 . . 519 TYR CA . 27373 1 1137 . 1 1 272 272 TYR CB C 13 39.491 0.076 . 1 . . 571 . . 519 TYR CB . 27373 1 1138 . 1 1 272 272 TYR N N 15 122.862 0.09 . 1 . . 264 . . 519 TYR N . 27373 1 1139 . 1 1 273 273 PHE H H 1 8.330 0.011 . 1 . . 45 . . 520 PHE H . 27373 1 1140 . 1 1 273 273 PHE C C 13 174.449 0.029 . 1 . . 572 . . 520 PHE C . 27373 1 1141 . 1 1 273 273 PHE CA C 13 59.850 0.137 . 1 . . 568 . . 520 PHE CA . 27373 1 1142 . 1 1 273 273 PHE CB C 13 37.239 0.11 . 1 . . 569 . . 520 PHE CB . 27373 1 1143 . 1 1 273 273 PHE N N 15 114.542 0.1 . 1 . . 46 . . 520 PHE N . 27373 1 1144 . 1 1 274 274 THR H H 1 7.316 0.009 . 1 . . 559 . . 521 THR H . 27373 1 1145 . 1 1 274 274 THR C C 13 175.446 0.05 . 1 . . 567 . . 521 THR C . 27373 1 1146 . 1 1 274 274 THR CA C 13 63.462 0.04 . 1 . . 565 . . 521 THR CA . 27373 1 1147 . 1 1 274 274 THR CB C 13 68.577 0.151 . 1 . . 566 . . 521 THR CB . 27373 1 1148 . 1 1 274 274 THR N N 15 112.808 0.091 . 1 . . 560 . . 521 THR N . 27373 1 1149 . 1 1 275 275 SER H H 1 7.815 0.008 . 1 . . 35 . . 522 SER H . 27373 1 1150 . 1 1 275 275 SER C C 13 174.494 0.094 . 1 . . 564 . . 522 SER C . 27373 1 1151 . 1 1 275 275 SER CA C 13 59.528 0.062 . 1 . . 562 . . 522 SER CA . 27373 1 1152 . 1 1 275 275 SER CB C 13 63.421 0.185 . 1 . . 563 . . 522 SER CB . 27373 1 1153 . 1 1 275 275 SER N N 15 114.594 0.147 . 1 . . 36 . . 522 SER N . 27373 1 1154 . 1 1 276 276 THR H H 1 6.765 0.024 . 1 . . 359 . . 523 THR H . 27373 1 1155 . 1 1 276 276 THR C C 13 173.677 0.034 . 1 . . 1450 . . 523 THR C . 27373 1 1156 . 1 1 276 276 THR CA C 13 64.879 0.097 . 1 . . 561 . . 523 THR CA . 27373 1 1157 . 1 1 276 276 THR N N 15 117.672 0.223 . 1 . . 360 . . 523 THR N . 27373 1 1158 . 1 1 277 277 GLU H H 1 7.404 0.01 . 1 . . 293 . . 524 GLU H . 27373 1 1159 . 1 1 277 277 GLU C C 13 173.518 . . 1 . . 1449 . . 524 GLU C . 27373 1 1160 . 1 1 277 277 GLU CA C 13 52.282 . . 1 . . 1451 . . 524 GLU CA . 27373 1 1161 . 1 1 277 277 GLU N N 15 118.768 0.14 . 1 . . 294 . . 524 GLU N . 27373 1 1162 . 1 1 278 278 PRO C C 13 177.816 0.016 . 1 . . 704 . . 525 PRO C . 27373 1 1163 . 1 1 278 278 PRO CA C 13 63.544 0.067 . 1 . . 702 . . 525 PRO CA . 27373 1 1164 . 1 1 278 278 PRO CB C 13 30.930 0.007 . 1 . . 703 . . 525 PRO CB . 27373 1 1165 . 1 1 279 279 GLN H H 1 8.120 0.004 . 1 . . 153 . . 526 GLN H . 27373 1 1166 . 1 1 279 279 GLN C C 13 175.453 0.011 . 1 . . 701 . . 526 GLN C . 27373 1 1167 . 1 1 279 279 GLN CA C 13 54.572 0.07 . 1 . . 699 . . 526 GLN CA . 27373 1 1168 . 1 1 279 279 GLN CB C 13 27.359 0.118 . 1 . . 700 . . 526 GLN CB . 27373 1 1169 . 1 1 279 279 GLN N N 15 118.552 0.091 . 1 . . 154 . . 526 GLN N . 27373 1 1170 . 1 1 280 280 TYR H H 1 7.318 0.011 . 1 . . 257 . . 527 TYR H . 27373 1 1171 . 1 1 280 280 TYR C C 13 174.874 0.022 . 1 . . 698 . . 527 TYR C . 27373 1 1172 . 1 1 280 280 TYR CA C 13 59.220 0.055 . 1 . . 694 . . 527 TYR CA . 27373 1 1173 . 1 1 280 280 TYR CB C 13 38.271 0.078 . 1 . . 695 . . 527 TYR CB . 27373 1 1174 . 1 1 280 280 TYR N N 15 122.137 0.081 . 1 . . 258 . . 527 TYR N . 27373 1 1175 . 1 1 281 281 GLN H H 1 7.377 0.006 . 1 . . 219 . . 528 GLN H . 27373 1 1176 . 1 1 281 281 GLN C C 13 172.149 . . 1 . . 697 . . 528 GLN C . 27373 1 1177 . 1 1 281 281 GLN CA C 13 51.777 . . 1 . . 693 . . 528 GLN CA . 27373 1 1178 . 1 1 281 281 GLN CB C 13 29.608 . . 1 . . 696 . . 528 GLN CB . 27373 1 1179 . 1 1 281 281 GLN N N 15 127.026 0.172 . 1 . . 220 . . 528 GLN N . 27373 1 1180 . 1 1 282 282 PRO C C 13 177.361 0.037 . 1 . . 1272 . . 529 PRO C . 27373 1 1181 . 1 1 282 282 PRO CA C 13 62.794 0.092 . 1 . . 1268 . . 529 PRO CA . 27373 1 1182 . 1 1 282 282 PRO CB C 13 31.714 . . 1 . . 1269 . . 529 PRO CB . 27373 1 1183 . 1 1 283 283 GLY H H 1 8.616 0.025 . 1 . . 11 . . 530 GLY H . 27373 1 1184 . 1 1 283 283 GLY C C 13 174.194 0.011 . 1 . . 1271 . . 530 GLY C . 27373 1 1185 . 1 1 283 283 GLY CA C 13 43.885 0.06 . 1 . . 1267 . . 530 GLY CA . 27373 1 1186 . 1 1 283 283 GLY N N 15 112.713 0.238 . 1 . . 12 . . 530 GLY N . 27373 1 1187 . 1 1 284 284 GLU H H 1 8.862 0.015 . 1 . . 1243 . . 531 GLU H . 27373 1 1188 . 1 1 284 284 GLU C C 13 176.821 . . 1 . . 1270 . . 531 GLU C . 27373 1 1189 . 1 1 284 284 GLU N N 15 123.720 0.205 . 1 . . 1244 . . 531 GLU N . 27373 1 1190 . 1 1 285 285 ASN C C 13 173.585 0.014 . 1 . . 1254 . . 532 ASN C . 27373 1 1191 . 1 1 285 285 ASN CA C 13 53.629 0.068 . 1 . . 1239 . . 532 ASN CA . 27373 1 1192 . 1 1 285 285 ASN CB C 13 40.040 . . 1 . . 1240 . . 532 ASN CB . 27373 1 1193 . 1 1 286 286 LEU H H 1 7.555 0.009 . 1 . . 231 . . 533 LEU H . 27373 1 1194 . 1 1 286 286 LEU C C 13 181.329 . . 1 . . 1253 . . 533 LEU C . 27373 1 1195 . 1 1 286 286 LEU CA C 13 55.720 0.039 . 1 . . 1238 . . 533 LEU CA . 27373 1 1196 . 1 1 286 286 LEU CB C 13 44.324 . . 1 . . 1237 . . 533 LEU CB . 27373 1 1197 . 1 1 286 286 LEU N N 15 124.996 0.128 . 1 . . 232 . . 533 LEU N . 27373 1 stop_ save_