data_30772 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Abl 1b isoform inactive2 state ; _BMRB_accession_number 30772 _BMRB_flat_file_name bmr30772.str _Entry_type original _Submission_date 2020-07-12 _Accession_date 2020-07-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xie T. . . 2 Saleh T. . . 3 Rossi P. . . 4 Kalodimos C. G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 164 "13C chemical shifts" 139 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-05 original BMRB . stop_ _Original_release_date 2020-07-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational states dynamically populated by a kinase determine its function ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33004676 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xie T. . . 2 Saleh T. . . 3 Rossi P. . . 4 Kalodimos C. G. . stop_ _Journal_abbreviation Science _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tyrosine-protein kinase ABL1 (E.C.2.7.10.2)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 33296.992 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 287 _Mol_residue_sequence ; SPNYDKWEMERTDITMKHKL GEGQYGEVYEGVWKKYSLTV AVKTLKEDTMEVEEFLKEAA VLKEIKHPNLVQLLGVCTRE PPFYIITEFMTYGNLLDYLR ECNRQEVNAVVLLYMATQIS SAMEYLEKKNFIHRDLAARN CLVGENHLVKVADFGLSRLM YGDTYTAHAGAKFPIKWTAP ESLAYNKFSIKSDVWAFGVL LWEIATYGMSPYPGIDLSQV YELLEKDYRMERPEGCPEKV YELMRACWQWNPSDRPSFAE IHQAFETMFQESSISDEVEK ELGKQGV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 248 SER 2 249 PRO 3 250 ASN 4 251 TYR 5 252 ASP 6 253 LYS 7 254 TRP 8 255 GLU 9 256 MET 10 257 GLU 11 258 ARG 12 259 THR 13 260 ASP 14 261 ILE 15 262 THR 16 263 MET 17 264 LYS 18 265 HIS 19 266 LYS 20 267 LEU 21 268 GLY 22 269 GLU 23 270 GLY 24 271 GLN 25 272 TYR 26 273 GLY 27 274 GLU 28 275 VAL 29 276 TYR 30 277 GLU 31 278 GLY 32 279 VAL 33 280 TRP 34 281 LYS 35 282 LYS 36 283 TYR 37 284 SER 38 285 LEU 39 286 THR 40 287 VAL 41 288 ALA 42 289 VAL 43 290 LYS 44 291 THR 45 292 LEU 46 293 LYS 47 294 GLU 48 295 ASP 49 296 THR 50 297 MET 51 298 GLU 52 299 VAL 53 300 GLU 54 301 GLU 55 302 PHE 56 303 LEU 57 304 LYS 58 305 GLU 59 306 ALA 60 307 ALA 61 308 VAL 62 309 LEU 63 310 LYS 64 311 GLU 65 312 ILE 66 313 LYS 67 314 HIS 68 315 PRO 69 316 ASN 70 317 LEU 71 318 VAL 72 319 GLN 73 320 LEU 74 321 LEU 75 322 GLY 76 323 VAL 77 324 CYS 78 325 THR 79 326 ARG 80 327 GLU 81 328 PRO 82 329 PRO 83 330 PHE 84 331 TYR 85 332 ILE 86 333 ILE 87 334 THR 88 335 GLU 89 336 PHE 90 337 MET 91 338 THR 92 339 TYR 93 340 GLY 94 341 ASN 95 342 LEU 96 343 LEU 97 344 ASP 98 345 TYR 99 346 LEU 100 347 ARG 101 348 GLU 102 349 CYS 103 350 ASN 104 351 ARG 105 352 GLN 106 353 GLU 107 354 VAL 108 355 ASN 109 356 ALA 110 357 VAL 111 358 VAL 112 359 LEU 113 360 LEU 114 361 TYR 115 362 MET 116 363 ALA 117 364 THR 118 365 GLN 119 366 ILE 120 367 SER 121 368 SER 122 369 ALA 123 370 MET 124 371 GLU 125 372 TYR 126 373 LEU 127 374 GLU 128 375 LYS 129 376 LYS 130 377 ASN 131 378 PHE 132 379 ILE 133 380 HIS 134 381 ARG 135 382 ASP 136 383 LEU 137 384 ALA 138 385 ALA 139 386 ARG 140 387 ASN 141 388 CYS 142 389 LEU 143 390 VAL 144 391 GLY 145 392 GLU 146 393 ASN 147 394 HIS 148 395 LEU 149 396 VAL 150 397 LYS 151 398 VAL 152 399 ALA 153 400 ASP 154 401 PHE 155 402 GLY 156 403 LEU 157 404 SER 158 405 ARG 159 406 LEU 160 407 MET 161 408 TYR 162 409 GLY 163 410 ASP 164 411 THR 165 412 TYR 166 413 THR 167 414 ALA 168 415 HIS 169 416 ALA 170 417 GLY 171 418 ALA 172 419 LYS 173 420 PHE 174 421 PRO 175 422 ILE 176 423 LYS 177 424 TRP 178 425 THR 179 426 ALA 180 427 PRO 181 428 GLU 182 429 SER 183 430 LEU 184 431 ALA 185 432 TYR 186 433 ASN 187 434 LYS 188 435 PHE 189 436 SER 190 437 ILE 191 438 LYS 192 439 SER 193 440 ASP 194 441 VAL 195 442 TRP 196 443 ALA 197 444 PHE 198 445 GLY 199 446 VAL 200 447 LEU 201 448 LEU 202 449 TRP 203 450 GLU 204 451 ILE 205 452 ALA 206 453 THR 207 454 TYR 208 455 GLY 209 456 MET 210 457 SER 211 458 PRO 212 459 TYR 213 460 PRO 214 461 GLY 215 462 ILE 216 463 ASP 217 464 LEU 218 465 SER 219 466 GLN 220 467 VAL 221 468 TYR 222 469 GLU 223 470 LEU 224 471 LEU 225 472 GLU 226 473 LYS 227 474 ASP 228 475 TYR 229 476 ARG 230 477 MET 231 478 GLU 232 479 ARG 233 480 PRO 234 481 GLU 235 482 GLY 236 483 CYS 237 484 PRO 238 485 GLU 239 486 LYS 240 487 VAL 241 488 TYR 242 489 GLU 243 490 LEU 244 491 MET 245 492 ARG 246 493 ALA 247 494 CYS 248 495 TRP 249 496 GLN 250 497 TRP 251 498 ASN 252 499 PRO 253 500 SER 254 501 ASP 255 502 ARG 256 503 PRO 257 504 SER 258 505 PHE 259 506 ALA 260 507 GLU 261 508 ILE 262 509 HIS 263 510 GLN 264 511 ALA 265 512 PHE 266 513 GLU 267 514 THR 268 515 MET 269 516 PHE 270 517 GLN 271 518 GLU 272 519 SER 273 520 SER 274 521 ILE 275 522 SER 276 523 ASP 277 524 GLU 278 525 VAL 279 526 GLU 280 527 LYS 281 528 GLU 282 529 LEU 283 530 GLY 284 531 LYS 285 532 GLN 286 533 GLY 287 534 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'ABL1, ABL, JTK7' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 250 uM [U-100% 13C; U-100% 15N; U-100% 2H] Abl 1b G269E/M309L/T408Y variant, 25 mM sodium phosphate, 75 mM sodium chloride, 2.5 mM beta-mercaptoethanol, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 250 uM '[U-100% 13C; U-100% 15N; U-100% 2H]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 75 mM 'natural abundance' beta-mercaptoethanol 2.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 250 uM N-ILVMAT-FY Abl 1b G269E/M309L/T408Y variant, 25 mM sodium phosphate, 75 mM sodium chloride, 2.5 mM beta-mercaptoethanol, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 250 uM N-ILVMAT-FY 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 75 mM 'natural abundance' beta-mercaptoethanol 2.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name I-PINE _Version . loop_ _Vendor _Address _Electronic_address 'Lee, Bahrami, Dashti, Eghbalnia, Tonelli, Westler and Markley' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_7 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_8 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 1100 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_aromatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_2 save_ save_2D_1H-15N_TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_2 save_ save_3D_CaCmHm_sofastNOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CaCmHm_sofastNOESY' _Sample_label $sample_2 save_ save_3D_CCH_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.7 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC aromatic' '2D 1H-13C HMQC' '2D 1H-15N TROSY' '3D CaCmHm_sofastNOESY' '3D CCH NOESY' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 256 9 MET HE H 0.666 0.00 . 2 256 9 MET CE C 15.493 0.00 . 3 259 12 THR HG2 H 1.220 0.00 . 4 259 12 THR CG2 C 21.724 0.00 . 5 261 14 ILE HD1 H 0.433 0.00 . 6 261 14 ILE CD1 C 11.474 0.00 . 7 262 15 THR HG2 H 1.069 0.00 . 8 262 15 THR CG2 C 21.872 0.00 . 9 263 16 MET HE H 1.053 0.00 . 10 263 16 MET CE C 16.934 0.00 . 11 267 20 LEU HD1 H 0.883 0.00 . 12 267 20 LEU HD2 H 0.983 0.00 . 13 267 20 LEU CD1 C 25.335 0.00 . 14 267 20 LEU CD2 C 22.765 0.00 . 15 272 25 TYR HD1 H 6.557 0.00 . 16 272 25 TYR HD2 H 6.557 0.00 . 17 272 25 TYR HE1 H 6.357 0.00 . 18 272 25 TYR HE2 H 6.357 0.00 . 19 279 32 VAL HG1 H 0.771 0.00 . 20 279 32 VAL HG2 H 0.633 0.00 . 21 279 32 VAL CG1 C 21.397 0.00 . 22 279 32 VAL CG2 C 20.403 0.00 . 23 280 33 TRP HE1 H 10.620 0.00 . 24 283 36 TYR HD1 H 6.679 0.00 . 25 283 36 TYR HD2 H 6.679 0.00 . 26 283 36 TYR HE1 H 6.314 0.00 . 27 283 36 TYR HE2 H 6.314 0.00 . 28 285 38 LEU HD1 H 0.901 0.00 . 29 285 38 LEU HD2 H 0.983 0.00 . 30 285 38 LEU CD1 C 25.708 0.00 . 31 285 38 LEU CD2 C 23.204 0.00 . 32 286 39 THR HG2 H 0.624 0.00 . 33 286 39 THR CG2 C 21.643 0.00 . 34 287 40 VAL HG1 H 0.847 0.00 . 35 287 40 VAL HG2 H 0.352 0.00 . 36 287 40 VAL CG1 C 23.075 0.00 . 37 287 40 VAL CG2 C 17.157 0.00 . 38 288 41 ALA HB H 1.245 0.00 . 39 288 41 ALA CB C 20.287 0.00 . 40 289 42 VAL HG1 H 0.006 0.00 . 41 289 42 VAL HG2 H 0.460 0.00 . 42 289 42 VAL CG1 C 20.662 0.00 . 43 289 42 VAL CG2 C 20.159 0.00 . 44 297 50 MET HE H 2.002 0.00 . 45 297 50 MET CE C 16.720 0.00 . 46 303 56 LEU HD1 H 0.903 0.00 . 47 303 56 LEU CD1 C 25.699 0.00 . 48 306 59 ALA HB H 1.055 0.00 . 49 306 59 ALA CB C 17.499 0.00 . 50 307 60 ALA HB H 1.439 0.00 . 51 307 60 ALA CB C 17.797 0.00 . 52 312 65 ILE HD1 H 0.404 0.00 . 53 312 65 ILE CD1 C 11.370 0.00 . 54 317 70 LEU HD1 H 0.469 0.00 . 55 317 70 LEU HD2 H 0.684 0.00 . 56 317 70 LEU CD1 C 26.228 0.00 . 57 317 70 LEU CD2 C 24.296 0.00 . 58 318 71 VAL HG1 H 0.794 0.00 . 59 318 71 VAL HG2 H 0.970 0.00 . 60 318 71 VAL CG1 C 23.948 0.00 . 61 318 71 VAL CG2 C 21.927 0.00 . 62 320 73 LEU HD1 H -0.424 0.00 . 63 320 73 LEU HD2 H 0.705 0.00 . 64 320 73 LEU CD1 C 25.928 0.00 . 65 320 73 LEU CD2 C 25.640 0.00 . 66 321 74 LEU HD1 H 0.759 0.00 . 67 321 74 LEU CD1 C 25.850 0.00 . 68 323 76 VAL HG2 H 0.669 0.00 . 69 323 76 VAL CG2 C 18.701 0.00 . 70 331 84 TYR HD1 H 6.758 0.00 . 71 331 84 TYR HD2 H 6.758 0.00 . 72 331 84 TYR HE1 H 6.468 0.00 . 73 331 84 TYR HE2 H 6.467 0.00 . 74 332 85 ILE HD1 H 0.746 0.00 . 75 332 85 ILE CD1 C 14.351 0.00 . 76 333 86 ILE HD1 H 0.571 0.00 . 77 333 86 ILE CD1 C 15.103 0.00 . 78 334 87 THR HG2 H 1.016 0.00 . 79 334 87 THR CG2 C 20.207 0.00 . 80 336 89 PHE HE1 H 7.192 0.00 . 81 336 89 PHE HE2 H 7.192 0.00 . 82 336 89 PHE CE1 C 128.750 0.00 . 83 336 89 PHE CE2 C 128.750 0.00 . 84 337 90 MET HE H 1.557 0.00 . 85 337 90 MET CE C 15.874 0.00 . 86 342 95 LEU HD1 H 0.681 0.00 . 87 342 95 LEU HD2 H 0.879 0.00 . 88 342 95 LEU CD1 C 25.957 0.00 . 89 342 95 LEU CD2 C 23.864 0.00 . 90 343 96 LEU HD1 H 1.002 0.00 . 91 343 96 LEU HD2 H 1.051 0.00 . 92 343 96 LEU CD1 C 25.433 0.00 . 93 343 96 LEU CD2 C 23.906 0.00 . 94 346 99 LEU HD1 H 0.711 0.00 . 95 346 99 LEU HD2 H 0.784 0.00 . 96 346 99 LEU CD1 C 27.256 0.00 . 97 346 99 LEU CD2 C 22.166 0.00 . 98 354 107 VAL HG1 H 0.918 0.00 . 99 354 107 VAL HG2 H 0.878 0.00 . 100 354 107 VAL CG1 C 21.885 0.00 . 101 354 107 VAL CG2 C 21.842 0.00 . 102 356 109 ALA HB H 1.492 0.00 . 103 356 109 ALA CB C 18.415 0.00 . 104 357 110 VAL HG1 H 1.013 0.00 . 105 357 110 VAL HG2 H 1.029 0.00 . 106 357 110 VAL CG1 C 22.725 0.00 . 107 357 110 VAL CG2 C 21.398 0.00 . 108 358 111 VAL HG1 H 0.528 0.00 . 109 358 111 VAL HG2 H 1.051 0.00 . 110 358 111 VAL CG1 C 22.465 0.00 . 111 358 111 VAL CG2 C 22.415 0.00 . 112 359 112 LEU HD1 H 0.506 0.00 . 113 359 112 LEU HD2 H 0.322 0.00 . 114 359 112 LEU CD1 C 24.442 0.00 . 115 359 112 LEU CD2 C 20.787 0.00 . 116 360 113 LEU HD1 H 1.006 0.00 . 117 360 113 LEU HD2 H 1.048 0.00 . 118 360 113 LEU CD1 C 25.915 0.00 . 119 360 113 LEU CD2 C 23.906 0.00 . 120 362 115 MET HE H 1.757 0.00 . 121 362 115 MET CE C 18.055 0.00 . 122 363 116 ALA HB H 0.659 0.00 . 123 363 116 ALA CB C 18.060 0.00 . 124 364 117 THR HG2 H 1.249 0.00 . 125 364 117 THR CG2 C 21.267 0.00 . 126 366 119 ILE HD1 H 0.646 0.00 . 127 366 119 ILE CD1 C 15.070 0.00 . 128 369 122 ALA HB H 1.118 0.00 . 129 369 122 ALA CB C 18.031 0.00 . 130 370 123 MET HE H 1.772 0.00 . 131 370 123 MET CE C 15.532 0.00 . 132 372 125 TYR HD1 H 6.753 0.00 . 133 372 125 TYR HD2 H 6.753 0.00 . 134 372 125 TYR HE1 H 6.543 0.00 . 135 372 125 TYR HE2 H 6.543 0.00 . 136 373 126 LEU HD1 H 0.688 0.00 . 137 373 126 LEU HD2 H 0.184 0.00 . 138 373 126 LEU CD1 C 25.394 0.00 . 139 373 126 LEU CD2 C 21.772 0.00 . 140 378 131 PHE HE1 H 7.185 0.00 . 141 378 131 PHE HE2 H 7.185 0.00 . 142 378 131 PHE CE1 C 128.411 0.00 . 143 378 131 PHE CE2 C 128.411 0.00 . 144 379 132 ILE HD1 H 0.767 0.00 . 145 379 132 ILE CD1 C 14.633 0.00 . 146 383 136 LEU HD1 H 0.670 0.00 . 147 383 136 LEU HD2 H 0.955 0.00 . 148 383 136 LEU CD1 C 23.209 0.00 . 149 383 136 LEU CD2 C 25.210 0.00 . 150 384 137 ALA HB H 0.761 0.00 . 151 384 137 ALA CB C 20.774 0.00 . 152 385 138 ALA HB H 1.272 0.00 . 153 385 138 ALA CB C 15.869 0.00 . 154 390 143 VAL HG1 H 0.363 0.00 . 155 390 143 VAL HG2 H 0.131 0.00 . 156 390 143 VAL CG1 C 21.796 0.00 . 157 390 143 VAL CG2 C 19.821 0.00 . 158 395 148 LEU HD1 H 0.862 0.00 . 159 395 148 LEU HD2 H 0.872 0.00 . 160 395 148 LEU CD1 C 26.349 0.00 . 161 395 148 LEU CD2 C 23.088 0.00 . 162 396 149 VAL HG1 H 0.643 0.00 . 163 396 149 VAL HG2 H 0.712 0.00 . 164 396 149 VAL CG1 C 22.334 0.00 . 165 396 149 VAL CG2 C 22.225 0.00 . 166 398 151 VAL HG1 H 0.916 0.00 . 167 398 151 VAL CG1 C 22.696 0.00 . 168 399 152 ALA HB H 1.286 0.00 . 169 399 152 ALA CB C 22.377 0.00 . 170 401 154 PHE HE1 H 7.093 0.00 . 171 401 154 PHE HE2 H 7.093 0.00 . 172 401 154 PHE CE1 C 128.717 0.00 . 173 401 154 PHE CE2 C 128.717 0.00 . 174 407 160 MET HE H 1.831 0.00 . 175 407 160 MET CE C 17.192 0.00 . 176 413 166 THR HG2 H 1.200 0.00 . 177 413 166 THR CG2 C 21.699 0.00 . 178 414 167 ALA HB H 1.190 0.00 . 179 414 167 ALA CB C 18.678 0.00 . 180 416 169 ALA HB H 1.249 0.00 . 181 416 169 ALA CB C 18.563 0.00 . 182 418 171 ALA HB H 1.247 0.00 . 183 418 171 ALA CB C 19.107 0.00 . 184 422 175 ILE HD1 H 0.849 0.00 . 185 422 175 ILE CD1 C 12.813 0.00 . 186 424 177 TRP HE1 H 10.612 0.01 . 187 425 178 THR HG2 H 1.138 0.00 . 188 425 178 THR CG2 C 22.583 0.00 . 189 426 179 ALA HB H 1.118 0.00 . 190 426 179 ALA CB C 17.284 0.00 . 191 430 183 LEU HD1 H 0.761 0.00 . 192 430 183 LEU HD2 H 0.759 0.00 . 193 430 183 LEU CD1 C 25.362 0.00 . 194 430 183 LEU CD2 C 23.367 0.00 . 195 431 184 ALA HB H 0.518 0.00 . 196 431 184 ALA CB C 18.776 0.00 . 197 437 190 ILE HD1 H 1.237 0.00 . 198 437 190 ILE CD1 C 12.466 0.00 . 199 441 194 VAL HG1 H 0.981 0.00 . 200 441 194 VAL HG2 H 0.265 0.00 . 201 441 194 VAL CG1 C 22.683 0.00 . 202 441 194 VAL CG2 C 21.490 0.00 . 203 442 195 TRP HE1 H 10.614 0.00 . 204 443 196 ALA HB H 2.409 0.00 . 205 443 196 ALA CB C 19.532 0.00 . 206 444 197 PHE HE1 H 7.064 0.00 . 207 444 197 PHE HE2 H 7.064 0.00 . 208 444 197 PHE CE1 C 128.295 0.00 . 209 444 197 PHE CE2 C 128.295 0.00 . 210 446 199 VAL HG1 H 1.150 0.00 . 211 446 199 VAL HG2 H 0.281 0.00 . 212 446 199 VAL CG1 C 22.036 0.00 . 213 446 199 VAL CG2 C 21.103 0.00 . 214 447 200 LEU HD1 H 0.718 0.00 . 215 447 200 LEU HD2 H 0.768 0.00 . 216 447 200 LEU CD1 C 26.754 0.00 . 217 447 200 LEU CD2 C 25.043 0.00 . 218 448 201 LEU HD1 H 0.781 0.00 . 219 448 201 LEU HD2 H 0.522 0.00 . 220 448 201 LEU CD1 C 25.171 0.00 . 221 448 201 LEU CD2 C 23.639 0.00 . 222 449 202 TRP HE1 H 10.136 0.00 . 223 451 204 ILE HD1 H 0.446 0.00 . 224 451 204 ILE CD1 C 13.065 0.00 . 225 452 205 ALA HB H 1.166 0.00 . 226 452 205 ALA CB C 18.955 0.00 . 227 453 206 THR HG2 H -0.204 0.00 . 228 453 206 THR CG2 C 19.186 0.00 . 229 456 209 MET HE H 2.168 0.00 . 230 456 209 MET CE C 16.876 0.00 . 231 462 215 ILE HD1 H 0.389 0.00 . 232 462 215 ILE CD1 C 11.109 0.00 . 233 464 217 LEU HD1 H 0.922 0.00 . 234 464 217 LEU HD2 H 0.817 0.00 . 235 464 217 LEU CD1 C 25.262 0.00 . 236 464 217 LEU CD2 C 23.715 0.00 . 237 467 220 VAL HG1 H 0.452 0.00 . 238 467 220 VAL HG2 H 0.313 0.00 . 239 467 220 VAL CG1 C 23.052 0.00 . 240 467 220 VAL CG2 C 20.015 0.00 . 241 470 223 LEU HD1 H 0.358 0.00 . 242 470 223 LEU HD2 H 0.497 0.00 . 243 470 223 LEU CD1 C 25.669 0.00 . 244 470 223 LEU CD2 C 22.337 0.00 . 245 471 224 LEU HD1 H 0.728 0.00 . 246 471 224 LEU HD2 H 1.214 0.00 . 247 471 224 LEU CD1 C 26.583 0.00 . 248 471 224 LEU CD2 C 21.084 0.00 . 249 475 228 TYR HD1 H 6.801 0.00 . 250 475 228 TYR HD2 H 6.801 0.00 . 251 475 228 TYR HE1 H 6.552 0.00 . 252 475 228 TYR HE2 H 6.552 0.00 . 253 477 230 MET HE H 0.752 0.00 . 254 477 230 MET CE C 16.457 0.00 . 255 487 240 VAL HG1 H 1.031 0.00 . 256 487 240 VAL HG2 H 0.962 0.00 . 257 487 240 VAL CG1 C 23.150 0.00 . 258 487 240 VAL CG2 C 21.544 0.00 . 259 490 243 LEU HD1 H 0.458 0.00 . 260 490 243 LEU HD2 H 0.634 0.00 . 261 490 243 LEU CD1 C 25.841 0.00 . 262 490 243 LEU CD2 C 24.082 0.00 . 263 491 244 MET HE H 1.947 0.00 . 264 491 244 MET CE C 18.197 0.00 . 265 493 246 ALA HB H 1.416 0.00 . 266 493 246 ALA CB C 17.499 0.00 . 267 495 248 TRP HE1 H 10.652 0.00 . 268 505 258 PHE HE1 H 7.514 0.00 . 269 505 258 PHE HE2 H 7.514 0.00 . 270 505 258 PHE CE1 C 130.548 0.00 . 271 505 258 PHE CE2 C 130.548 0.00 . 272 506 259 ALA HB H 1.491 0.00 . 273 506 259 ALA CB C 17.957 0.00 . 274 508 261 ILE HD1 H 0.394 0.00 . 275 508 261 ILE CD1 C 14.587 0.00 . 276 511 264 ALA HB H 1.312 0.00 . 277 511 264 ALA CB C 17.583 0.00 . 278 512 265 PHE HE1 H 7.241 0.00 . 279 512 265 PHE HE2 H 7.241 0.00 . 280 512 265 PHE CE1 C 127.965 0.00 . 281 512 265 PHE CE2 C 127.965 0.00 . 282 514 267 THR HG2 H 1.155 0.00 . 283 514 267 THR CG2 C 21.363 0.00 . 284 515 268 MET HE H 1.317 0.00 . 285 515 268 MET CE C 16.547 0.00 . 286 516 269 PHE HE1 H 7.292 0.00 . 287 516 269 PHE HE2 H 7.292 0.00 . 288 516 269 PHE CE1 C 129.139 0.00 . 289 516 269 PHE CE2 C 129.140 0.00 . 290 521 274 ILE HD1 H 0.782 0.00 . 291 521 274 ILE CD1 C 12.824 0.00 . 292 525 278 VAL HG1 H 0.919 0.00 . 293 525 278 VAL HG2 H 0.887 0.00 . 294 525 278 VAL CG1 C 21.013 0.00 . 295 525 278 VAL CG2 C 20.980 0.00 . 296 529 282 LEU HD1 H 0.859 0.00 . 297 529 282 LEU HD2 H 0.805 0.00 . 298 529 282 LEU CD1 C 24.777 0.00 . 299 529 282 LEU CD2 C 23.098 0.00 . 300 534 287 VAL HG1 H 0.845 0.00 . 301 534 287 VAL HG2 H 0.803 0.00 . 302 534 287 VAL CG1 C 21.407 0.00 . 303 534 287 VAL CG2 C 19.740 0.00 . stop_ save_