data_30770 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ablb 1b isoform active state ; _BMRB_accession_number 30770 _BMRB_flat_file_name bmr30770.str _Entry_type original _Submission_date 2020-07-11 _Accession_date 2020-07-11 _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" 338 "13C chemical shifts" 168 "15N chemical shifts" 171 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-05 original BMRB . stop_ _Original_release_date 2020-07-18 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 33180.898 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 287 _Mol_residue_sequence ; SPNYDKWEMERTDITMKHKL GGGQYGEVYEGVWKKYSLTV AVKTLKEDTMEVEEFLKEAA VMKEIKHPNLVQLLGVCTRE PPFYIITEFMTYGNLLDYLR ECNRQEVNAVVLLYMATQIS SAMEYLEKKNFIHRDLAARN CLVGENHLVKVADFGLSRLM TGDTYTAHAGAKFPIKWTAP 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 GLY 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 MET 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 THR 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' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '250 uM [U-15N] Abl 1b isoform (Active), 25 mM sodium phosphate, 75 mM sodium chloride, 2.5 mM b-mercaptoethanol, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 250 uM [U-15N] 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 75 mM 'natural abundance' b-mercaptoethanol 2.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 250 uM [U-100% 13C; U-100% 15N; U-100% 2H] Abl 1b isoform (Active), 25 mM sodium phosphate, 75 mM sodium chloride, 2.5 mM b-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' b-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 TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_software_3 _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_4 _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_5 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 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_ ######################### # 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_1 save_ save_2D_hmqc_methyl_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hmqc methyl' _Sample_label $sample_1 save_ save_2D_15N_trosy_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N trosy' _Sample_label $sample_1 save_ save_3D_1H-13C_sofast_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C sofast NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_sofast_NOESY_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C sofast NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HMBC-HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HMBC-HMQC' _Sample_label $sample_1 save_ save_3D_15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CCH_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH_NOESY' _Sample_label $sample_1 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 7.1 . 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 hmqc methyl' '2D 15N trosy' '3D 1H-13C sofast NOESY aliphatic' '3D 1H-13C sofast NOESY aromatic' '3D HMBC-HMQC' '3D 15N NOESY' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CCH_NOESY' stop_ loop_ _Sample_label $sample_1 $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 1 248 1 SER N N 116.670 0.00 . 2 250 3 ASN H H 8.270 0.00 . 3 250 3 ASN N N 118.379 0.00 . 4 251 4 TYR H H 8.078 0.00 . 5 251 4 TYR N N 121.344 0.00 . 6 252 5 ASP H H 8.186 0.00 . 7 252 5 ASP N N 123.671 0.00 . 8 253 6 LYS H H 8.284 0.00 . 9 253 6 LYS N N 119.732 0.00 . 10 254 7 TRP H H 8.134 0.00 . 11 254 7 TRP HE1 H 10.437 0.00 . 12 254 7 TRP N N 119.560 0.00 . 13 254 7 TRP NE1 N 129.408 0.00 . 14 255 8 GLU H H 7.380 0.00 . 15 255 8 GLU N N 120.398 0.00 . 16 256 9 MET H H 9.126 0.00 . 17 256 9 MET HE H 0.756 0.00 . 18 256 9 MET CE C 15.719 0.00 . 19 256 9 MET N N 127.596 0.00 . 20 257 10 GLU H H 8.673 0.00 . 21 257 10 GLU N N 122.349 0.00 . 22 258 11 ARG H H 8.985 0.00 . 23 258 11 ARG N N 127.344 0.00 . 24 259 12 THR H H 7.755 0.00 . 25 259 12 THR HG2 H 1.248 0.00 . 26 259 12 THR CG2 C 21.808 0.00 . 27 259 12 THR N N 106.153 0.00 . 28 260 13 ASP H H 7.927 0.00 . 29 260 13 ASP N N 120.683 0.00 . 30 261 14 ILE H H 7.531 0.00 . 31 261 14 ILE HD1 H 0.451 0.00 . 32 261 14 ILE CD1 C 11.506 0.00 . 33 261 14 ILE N N 119.965 0.00 . 34 262 15 THR H H 8.943 0.00 . 35 262 15 THR HG2 H 1.087 0.00 . 36 262 15 THR CG2 C 21.717 0.00 . 37 262 15 THR N N 123.285 0.00 . 38 263 16 MET H H 8.911 0.00 . 39 263 16 MET HE H 1.183 0.00 . 40 263 16 MET CE C 17.415 0.00 . 41 263 16 MET N N 126.238 0.00 . 42 264 17 LYS H H 8.901 0.00 . 43 264 17 LYS N N 123.806 0.00 . 44 267 20 LEU HD1 H 0.895 0.00 . 45 267 20 LEU HD2 H 0.960 0.00 . 46 267 20 LEU CD1 C 25.143 0.00 . 47 267 20 LEU CD2 C 23.144 0.00 . 48 269 22 GLY H H 8.419 0.00 . 49 269 22 GLY N N 108.031 0.00 . 50 270 23 GLY H H 8.106 0.00 . 51 270 23 GLY N N 108.497 0.00 . 52 273 26 GLY H H 7.176 0.00 . 53 273 26 GLY N N 105.958 0.00 . 54 275 28 VAL HG1 H 0.864 0.00 . 55 275 28 VAL HG2 H 0.860 0.00 . 56 275 28 VAL CG1 C 21.588 0.00 . 57 275 28 VAL CG2 C 21.184 0.00 . 58 278 31 GLY H H 8.961 0.00 . 59 278 31 GLY N N 114.148 0.00 . 60 279 32 VAL H H 8.729 0.00 . 61 279 32 VAL HG1 H 0.762 0.00 . 62 279 32 VAL HG2 H 0.657 0.00 . 63 279 32 VAL CG1 C 21.417 0.00 . 64 279 32 VAL CG2 C 20.396 0.00 . 65 279 32 VAL N N 117.916 0.00 . 66 280 33 TRP H H 9.647 0.00 . 67 280 33 TRP HE1 H 10.732 0.00 . 68 280 33 TRP N N 129.506 0.00 . 69 280 33 TRP NE1 N 129.145 0.00 . 70 281 34 LYS H H 8.925 0.00 . 71 281 34 LYS N N 128.850 0.00 . 72 283 36 TYR H H 5.994 0.00 . 73 283 36 TYR N N 112.197 0.00 . 74 284 37 SER H H 7.718 0.00 . 75 284 37 SER N N 115.449 0.00 . 76 285 38 LEU H H 7.092 0.00 . 77 285 38 LEU HD1 H 0.933 0.00 . 78 285 38 LEU HD2 H 0.980 0.00 . 79 285 38 LEU CD1 C 25.446 0.00 . 80 285 38 LEU CD2 C 23.444 0.00 . 81 285 38 LEU N N 119.683 0.00 . 82 286 39 THR H H 8.996 0.00 . 83 286 39 THR HG2 H 0.593 0.00 . 84 286 39 THR CG2 C 21.766 0.00 . 85 286 39 THR N N 126.064 0.00 . 86 287 40 VAL H H 8.623 0.00 . 87 287 40 VAL HG1 H 0.859 0.00 . 88 287 40 VAL HG2 H 0.337 0.00 . 89 287 40 VAL CG1 C 23.481 0.00 . 90 287 40 VAL CG2 C 17.250 0.00 . 91 287 40 VAL N N 119.254 0.00 . 92 288 41 ALA HB H 1.256 0.00 . 93 288 41 ALA CB C 20.448 0.00 . 94 289 42 VAL HG1 H 0.060 0.00 . 95 289 42 VAL HG2 H 0.480 0.00 . 96 289 42 VAL CG1 C 20.711 0.00 . 97 289 42 VAL CG2 C 20.183 0.00 . 98 291 44 THR HG2 H 1.124 0.00 . 99 291 44 THR CG2 C 21.174 0.00 . 100 292 45 LEU HD1 H 0.627 0.00 . 101 292 45 LEU HD2 H 0.731 0.00 . 102 292 45 LEU CD1 C 25.734 0.00 . 103 292 45 LEU CD2 C 24.112 0.00 . 104 293 46 LYS H H 8.557 0.00 . 105 293 46 LYS N N 126.555 0.00 . 106 294 47 GLU H H 8.620 0.00 . 107 294 47 GLU N N 122.955 0.00 . 108 295 48 ASP H H 8.506 0.00 . 109 295 48 ASP N N 117.130 0.00 . 110 296 49 THR H H 7.636 0.00 . 111 296 49 THR HG2 H 1.154 0.00 . 112 296 49 THR CG2 C 21.663 0.00 . 113 296 49 THR N N 111.805 0.00 . 114 297 50 MET HE H 2.019 0.00 . 115 297 50 MET CE C 16.806 0.00 . 116 299 52 VAL HG1 H 0.843 0.00 . 117 299 52 VAL HG2 H 0.750 0.00 . 118 299 52 VAL CG1 C 21.650 0.00 . 119 299 52 VAL CG2 C 20.628 0.00 . 120 302 55 PHE HE1 H 6.960 0.00 . 121 302 55 PHE HE2 H 6.960 0.00 . 122 302 55 PHE CE1 C 128.259 0.00 . 123 302 55 PHE CE2 C 128.258 0.00 . 124 303 56 LEU HD1 H 0.730 0.00 . 125 303 56 LEU HD2 H 0.608 0.00 . 126 303 56 LEU CD1 C 25.629 0.00 . 127 303 56 LEU CD2 C 21.179 0.00 . 128 306 59 ALA H H 6.937 0.00 . 129 306 59 ALA HB H 1.074 0.00 . 130 306 59 ALA CB C 17.336 0.00 . 131 306 59 ALA N N 117.315 0.00 . 132 307 60 ALA HB H 1.414 0.00 . 133 307 60 ALA CB C 18.001 0.00 . 134 308 61 VAL HG1 H 0.946 0.00 . 135 308 61 VAL HG2 H 0.629 0.00 . 136 308 61 VAL CG1 C 22.177 0.00 . 137 308 61 VAL CG2 C 20.639 0.00 . 138 309 62 MET HE H 1.972 0.00 . 139 309 62 MET CE C 17.869 0.00 . 140 312 65 ILE HD1 H -0.304 0.00 . 141 312 65 ILE CD1 C 12.513 0.00 . 142 314 67 HIS H H 8.759 0.00 . 143 314 67 HIS N N 126.776 0.00 . 144 316 69 ASN H H 11.333 0.00 . 145 316 69 ASN N N 116.909 0.00 . 146 317 70 LEU H H 7.714 0.00 . 147 317 70 LEU HD1 H 0.688 0.00 . 148 317 70 LEU HD2 H 0.993 0.00 . 149 317 70 LEU CD1 C 27.323 0.00 . 150 317 70 LEU CD2 C 24.762 0.00 . 151 317 70 LEU N N 119.106 0.00 . 152 318 71 VAL HG1 H 0.958 0.00 . 153 318 71 VAL HG2 H 1.004 0.00 . 154 318 71 VAL CG1 C 24.042 0.00 . 155 318 71 VAL CG2 C 21.481 0.00 . 156 320 73 LEU H H 8.790 0.00 . 157 320 73 LEU HD1 H -0.476 0.00 . 158 320 73 LEU HD2 H 0.802 0.00 . 159 320 73 LEU CD1 C 25.958 0.00 . 160 320 73 LEU CD2 C 23.722 0.00 . 161 320 73 LEU N N 127.525 0.00 . 162 321 74 LEU HD1 H 0.847 0.00 . 163 321 74 LEU HD2 H 0.893 0.00 . 164 321 74 LEU CD1 C 26.468 0.00 . 165 321 74 LEU CD2 C 22.084 0.00 . 166 322 75 GLY H H 7.988 0.00 . 167 322 75 GLY N N 104.736 0.00 . 168 323 76 VAL HG1 H 0.814 0.00 . 169 323 76 VAL HG2 H 0.663 0.00 . 170 323 76 VAL CG1 C 23.678 0.00 . 171 323 76 VAL CG2 C 18.580 0.00 . 172 324 77 CYS H H 8.821 0.00 . 173 324 77 CYS N N 118.733 0.00 . 174 325 78 THR H H 11.109 0.00 . 175 325 78 THR HG2 H 0.904 0.00 . 176 325 78 THR CG2 C 21.375 0.00 . 177 325 78 THR N N 115.192 0.00 . 178 326 79 ARG H H 7.425 0.00 . 179 326 79 ARG N N 113.762 0.00 . 180 330 83 PHE HE1 H 6.890 0.00 . 181 330 83 PHE HE2 H 6.890 0.00 . 182 330 83 PHE CE1 C 128.557 0.00 . 183 330 83 PHE CE2 C 128.557 0.00 . 184 332 85 ILE HD1 H -0.051 0.00 . 185 332 85 ILE CD1 C 12.555 0.00 . 186 333 86 ILE HD1 H 0.735 0.00 . 187 333 86 ILE CD1 C 16.310 0.00 . 188 334 87 THR HG2 H 0.931 0.00 . 189 334 87 THR CG2 C 20.880 0.00 . 190 335 88 GLU H H 7.825 0.00 . 191 335 88 GLU N N 116.640 0.00 . 192 336 89 PHE HE1 H 7.219 0.00 . 193 336 89 PHE HE2 H 7.219 0.00 . 194 336 89 PHE CE1 C 128.768 0.00 . 195 336 89 PHE CE2 C 128.768 0.00 . 196 337 90 MET HE H 1.523 0.00 . 197 337 90 MET CE C 15.775 0.00 . 198 338 91 THR HG2 H 0.673 0.00 . 199 338 91 THR CG2 C 20.998 0.00 . 200 340 93 GLY H H 6.849 0.00 . 201 340 93 GLY N N 103.926 0.00 . 202 342 95 LEU HD1 H 0.641 0.00 . 203 342 95 LEU HD2 H 0.841 0.00 . 204 342 95 LEU CD1 C 25.654 0.00 . 205 342 95 LEU CD2 C 23.831 0.00 . 206 343 96 LEU H H 7.056 0.00 . 207 343 96 LEU HD1 H 1.005 0.00 . 208 343 96 LEU HD2 H 1.039 0.00 . 209 343 96 LEU CD1 C 25.569 0.00 . 210 343 96 LEU CD2 C 23.836 0.00 . 211 343 96 LEU N N 120.461 0.00 . 212 346 99 LEU HD1 H 0.697 0.00 . 213 346 99 LEU HD2 H 0.773 0.00 . 214 346 99 LEU CD1 C 27.225 0.00 . 215 346 99 LEU CD2 C 22.034 0.00 . 216 348 101 GLU H H 7.295 0.00 . 217 348 101 GLU N N 114.050 0.00 . 218 349 102 CYS H H 7.027 0.00 . 219 349 102 CYS N N 116.824 0.00 . 220 350 103 ASN H H 8.557 0.00 . 221 350 103 ASN N N 118.345 0.00 . 222 351 104 ARG H H 8.970 0.00 . 223 351 104 ARG N N 127.374 0.00 . 224 352 105 GLN H H 7.993 0.00 . 225 352 105 GLN N N 116.541 0.00 . 226 353 106 GLU H H 7.125 0.00 . 227 353 106 GLU N N 118.934 0.00 . 228 354 107 VAL HG1 H 0.871 0.00 . 229 354 107 VAL HG2 H 0.856 0.00 . 230 354 107 VAL CG1 C 21.793 0.00 . 231 354 107 VAL CG2 C 21.796 0.00 . 232 355 108 ASN H H 6.709 0.00 . 233 355 108 ASN N N 119.800 0.00 . 234 356 109 ALA H H 8.343 0.00 . 235 356 109 ALA HB H 1.497 0.00 . 236 356 109 ALA CB C 18.400 0.00 . 237 356 109 ALA N N 118.984 0.00 . 238 357 110 VAL H H 7.528 0.00 . 239 357 110 VAL HG1 H 1.021 0.00 . 240 357 110 VAL HG2 H 1.027 0.00 . 241 357 110 VAL CG1 C 22.720 0.00 . 242 357 110 VAL CG2 C 21.355 0.00 . 243 357 110 VAL N N 117.081 0.00 . 244 358 111 VAL H H 7.366 0.00 . 245 358 111 VAL HG1 H 0.540 0.00 . 246 358 111 VAL HG2 H 1.045 0.00 . 247 358 111 VAL CG1 C 22.718 0.00 . 248 358 111 VAL CG2 C 22.488 0.00 . 249 358 111 VAL N N 122.401 0.00 . 250 359 112 LEU H H 8.334 0.00 . 251 359 112 LEU HD1 H 0.484 0.00 . 252 359 112 LEU HD2 H 0.303 0.00 . 253 359 112 LEU CD1 C 24.430 0.00 . 254 359 112 LEU CD2 C 20.662 0.00 . 255 359 112 LEU N N 119.100 0.00 . 256 360 113 LEU H H 7.649 0.00 . 257 360 113 LEU HD1 H 1.023 0.00 . 258 360 113 LEU HD2 H 1.040 0.00 . 259 360 113 LEU CD1 C 25.680 0.00 . 260 360 113 LEU CD2 C 24.210 0.00 . 261 360 113 LEU N N 118.333 0.00 . 262 361 114 TYR H H 8.512 0.00 . 263 361 114 TYR N N 124.659 0.00 . 264 362 115 MET HE H 1.741 0.00 . 265 362 115 MET CE C 17.919 0.00 . 266 363 116 ALA HB H 0.661 0.00 . 267 363 116 ALA CB C 18.092 0.00 . 268 364 117 THR HG2 H 1.235 0.00 . 269 364 117 THR CG2 C 21.220 0.00 . 270 366 119 ILE HD1 H 0.600 0.00 . 271 366 119 ILE CD1 C 14.423 0.00 . 272 369 122 ALA H H 7.181 0.00 . 273 369 122 ALA HB H 1.137 0.00 . 274 369 122 ALA CB C 17.906 0.00 . 275 369 122 ALA N N 123.610 0.00 . 276 370 123 MET HE H 1.717 0.00 . 277 370 123 MET CE C 15.357 0.00 . 278 372 125 TYR H H 7.203 0.00 . 279 372 125 TYR N N 121.665 0.00 . 280 373 126 LEU HD1 H 0.881 0.00 . 281 373 126 LEU HD2 H 0.404 0.00 . 282 373 126 LEU CD1 C 24.943 0.00 . 283 373 126 LEU CD2 C 21.723 0.00 . 284 376 129 LYS H H 7.490 0.00 . 285 376 129 LYS N N 118.456 0.00 . 286 377 130 ASN H H 8.027 0.00 . 287 377 130 ASN N N 116.145 0.00 . 288 378 131 PHE H H 8.133 0.00 . 289 378 131 PHE HE1 H 7.044 0.00 . 290 378 131 PHE HE2 H 7.044 0.00 . 291 378 131 PHE CE1 C 128.636 0.00 . 292 378 131 PHE CE2 C 128.636 0.00 . 293 378 131 PHE N N 118.192 0.00 . 294 379 132 ILE H H 8.102 0.00 . 295 379 132 ILE HD1 H 0.596 0.00 . 296 379 132 ILE CD1 C 14.884 0.00 . 297 379 132 ILE N N 110.219 0.00 . 298 380 133 HIS H H 11.785 0.00 . 299 380 133 HIS N N 128.973 0.00 . 300 381 134 ARG H H 9.462 0.00 . 301 381 134 ARG N N 110.903 0.00 . 302 382 135 ASP H H 10.447 0.00 . 303 382 135 ASP N N 127.298 0.00 . 304 383 136 LEU HD1 H 0.755 0.00 . 305 383 136 LEU HD2 H 0.681 0.00 . 306 383 136 LEU CD1 C 24.086 0.00 . 307 383 136 LEU CD2 C 23.901 0.00 . 308 384 137 ALA HB H 0.776 0.00 . 309 384 137 ALA CB C 20.744 0.00 . 310 385 138 ALA H H 10.554 0.00 . 311 385 138 ALA HB H 1.218 0.00 . 312 385 138 ALA CB C 15.835 0.00 . 313 385 138 ALA N N 129.813 0.00 . 314 386 139 ARG H H 9.477 0.00 . 315 386 139 ARG N N 114.198 0.00 . 316 389 142 LEU HD1 H 0.678 0.00 . 317 389 142 LEU HD2 H 0.564 0.00 . 318 389 142 LEU CD1 C 25.961 0.00 . 319 389 142 LEU CD2 C 22.093 0.00 . 320 390 143 VAL HG1 H 0.348 0.00 . 321 390 143 VAL HG2 H 0.082 0.00 . 322 390 143 VAL CG1 C 21.943 0.00 . 323 390 143 VAL CG2 C 19.587 0.00 . 324 391 144 GLY H H 9.100 0.00 . 325 391 144 GLY N N 115.431 0.00 . 326 392 145 GLU H H 8.667 0.00 . 327 392 145 GLU N N 118.658 0.00 . 328 393 146 ASN H H 9.101 0.00 . 329 393 146 ASN N N 117.572 0.00 . 330 394 147 HIS H H 8.652 0.00 . 331 394 147 HIS N N 110.511 0.00 . 332 395 148 LEU H H 6.693 0.00 . 333 395 148 LEU HD1 H 0.862 0.00 . 334 395 148 LEU HD2 H 0.870 0.00 . 335 395 148 LEU CD1 C 26.339 0.00 . 336 395 148 LEU CD2 C 23.068 0.00 . 337 395 148 LEU N N 120.972 0.00 . 338 396 149 VAL HG1 H 0.645 0.00 . 339 396 149 VAL HG2 H 0.691 0.00 . 340 396 149 VAL CG1 C 22.179 0.00 . 341 396 149 VAL CG2 C 22.049 0.00 . 342 398 151 VAL HG1 H 0.779 0.00 . 343 398 151 VAL HG2 H 0.589 0.00 . 344 398 151 VAL CG1 C 22.440 0.00 . 345 398 151 VAL CG2 C 21.727 0.00 . 346 399 152 ALA HB H 1.136 0.00 . 347 399 152 ALA CB C 23.744 0.00 . 348 401 154 PHE HE1 H 7.148 0.00 . 349 401 154 PHE HE2 H 7.148 0.00 . 350 401 154 PHE CE1 C 127.673 0.00 . 351 401 154 PHE CE2 C 127.673 0.00 . 352 402 155 GLY H H 8.254 0.00 . 353 402 155 GLY N N 107.712 0.00 . 354 403 156 LEU HD1 H 0.690 0.00 . 355 403 156 LEU HD2 H 0.700 0.00 . 356 403 156 LEU CD1 C 25.627 0.00 . 357 403 156 LEU CD2 C 22.791 0.00 . 358 406 159 LEU HD1 H 0.703 0.00 . 359 406 159 LEU HD2 H 0.581 0.00 . 360 406 159 LEU CD1 C 25.513 0.00 . 361 406 159 LEU CD2 C 23.449 0.00 . 362 407 160 MET HE H 1.994 0.00 . 363 407 160 MET CE C 17.218 0.00 . 364 408 161 THR H H 8.520 0.00 . 365 408 161 THR HG2 H 1.145 0.00 . 366 408 161 THR CG2 C 21.323 0.00 . 367 408 161 THR N N 115.087 0.00 . 368 409 162 GLY H H 8.012 0.00 . 369 409 162 GLY N N 112.749 0.00 . 370 410 163 ASP H H 8.449 0.00 . 371 410 163 ASP N N 118.112 0.00 . 372 411 164 THR H H 7.662 0.00 . 373 411 164 THR HG2 H 1.047 0.00 . 374 411 164 THR CG2 C 21.613 0.00 . 375 411 164 THR N N 110.117 0.00 . 376 412 165 TYR H H 9.328 0.00 . 377 412 165 TYR N N 125.850 0.00 . 378 413 166 THR H H 7.915 0.00 . 379 413 166 THR HG2 H 1.126 0.00 . 380 413 166 THR CG2 C 20.982 0.00 . 381 413 166 THR N N 125.659 0.00 . 382 414 167 ALA H H 8.539 0.00 . 383 414 167 ALA HB H 1.573 0.00 . 384 414 167 ALA CB C 20.398 0.00 . 385 414 167 ALA N N 128.709 0.00 . 386 416 169 ALA HB H 1.313 0.00 . 387 416 169 ALA CB C 18.165 0.00 . 388 417 170 GLY H H 8.806 0.00 . 389 417 170 GLY N N 111.277 0.00 . 390 418 171 ALA H H 7.468 0.00 . 391 418 171 ALA HB H 1.087 0.00 . 392 418 171 ALA CB C 19.448 0.00 . 393 418 171 ALA N N 123.966 0.00 . 394 420 173 PHE H H 8.153 0.00 . 395 420 173 PHE N N 122.764 0.00 . 396 422 175 ILE H H 8.709 0.00 . 397 422 175 ILE HD1 H 0.902 0.00 . 398 422 175 ILE CD1 C 12.604 0.00 . 399 422 175 ILE N N 133.114 0.00 . 400 423 176 LYS H H 9.216 0.00 . 401 423 176 LYS N N 114.817 0.00 . 402 424 177 TRP HE1 H 10.502 0.00 . 403 424 177 TRP NE1 N 131.913 0.00 . 404 425 178 THR HG2 H 1.063 0.00 . 405 425 178 THR CG2 C 22.609 0.00 . 406 426 179 ALA H H 8.254 0.00 . 407 426 179 ALA HB H 1.105 0.00 . 408 426 179 ALA CB C 17.310 0.00 . 409 426 179 ALA N N 128.923 0.00 . 410 428 181 GLU H H 9.520 0.00 . 411 428 181 GLU N N 116.922 0.00 . 412 429 182 SER H H 6.770 0.00 . 413 429 182 SER N N 122.733 0.00 . 414 430 183 LEU H H 7.512 0.00 . 415 430 183 LEU HD1 H 0.813 0.00 . 416 430 183 LEU HD2 H 0.863 0.00 . 417 430 183 LEU CD1 C 25.525 0.00 . 418 430 183 LEU CD2 C 23.197 0.00 . 419 430 183 LEU N N 120.137 0.00 . 420 431 184 ALA H H 8.150 0.00 . 421 431 184 ALA HB H 0.508 0.00 . 422 431 184 ALA CB C 18.616 0.00 . 423 431 184 ALA N N 117.554 0.00 . 424 432 185 TYR H H 7.021 0.00 . 425 432 185 TYR N N 111.633 0.00 . 426 434 187 LYS H H 6.627 0.00 . 427 434 187 LYS N N 115.922 0.00 . 428 435 188 PHE H H 9.535 0.00 . 429 435 188 PHE HE1 H 7.219 0.00 . 430 435 188 PHE HE2 H 7.219 0.00 . 431 435 188 PHE CE1 C 129.195 0.00 . 432 435 188 PHE CE2 C 129.195 0.00 . 433 435 188 PHE N N 123.273 0.00 . 434 436 189 SER H H 9.731 0.00 . 435 436 189 SER N N 114.461 0.00 . 436 437 190 ILE H H 9.398 0.00 . 437 437 190 ILE HD1 H 1.262 0.00 . 438 437 190 ILE CD1 C 13.174 0.00 . 439 437 190 ILE N N 123.217 0.00 . 440 441 194 VAL HG1 H 0.985 0.00 . 441 441 194 VAL HG2 H 0.216 0.00 . 442 441 194 VAL CG1 C 22.509 0.00 . 443 441 194 VAL CG2 C 21.110 0.00 . 444 442 195 TRP H H 7.431 0.00 . 445 442 195 TRP HE1 H 10.669 0.00 . 446 442 195 TRP N N 119.793 0.00 . 447 442 195 TRP NE1 N 128.960 0.00 . 448 443 196 ALA HB H 2.400 0.00 . 449 443 196 ALA CB C 19.709 0.00 . 450 444 197 PHE H H 9.425 0.00 . 451 444 197 PHE HE1 H 7.060 0.00 . 452 444 197 PHE HE2 H 7.060 0.00 . 453 444 197 PHE CE1 C 128.239 0.00 . 454 444 197 PHE CE2 C 128.237 0.00 . 455 444 197 PHE N N 119.789 0.00 . 456 446 199 VAL HG1 H 1.152 0.00 . 457 446 199 VAL HG2 H 0.326 0.00 . 458 446 199 VAL CG1 C 22.048 0.00 . 459 446 199 VAL CG2 C 21.146 0.00 . 460 447 200 LEU HD1 H 0.688 0.00 . 461 447 200 LEU HD2 H 0.729 0.00 . 462 447 200 LEU CD1 C 26.661 0.00 . 463 447 200 LEU CD2 C 24.418 0.00 . 464 448 201 LEU HD1 H 0.786 0.00 . 465 448 201 LEU HD2 H 0.543 0.00 . 466 448 201 LEU CD1 C 25.028 0.00 . 467 448 201 LEU CD2 C 23.805 0.00 . 468 449 202 TRP H H 7.959 0.00 . 469 449 202 TRP HE1 H 10.033 0.00 . 470 449 202 TRP N N 122.718 0.00 . 471 449 202 TRP NE1 N 128.506 0.00 . 472 450 203 GLU H H 7.253 0.00 . 473 450 203 GLU N N 118.619 0.00 . 474 451 204 ILE HD1 H 0.425 0.00 . 475 451 204 ILE CD1 C 12.888 0.00 . 476 452 205 ALA HB H 1.163 0.00 . 477 452 205 ALA CB C 18.973 0.00 . 478 453 206 THR HG2 H -0.214 0.00 . 479 453 206 THR CG2 C 19.223 0.00 . 480 455 208 GLY H H 9.325 0.00 . 481 455 208 GLY N N 103.576 0.00 . 482 456 209 MET HE H 2.174 0.00 . 483 456 209 MET CE C 16.928 0.00 . 484 459 212 TYR H H 7.016 0.00 . 485 459 212 TYR N N 114.952 0.00 . 486 461 214 GLY H H 8.834 0.00 . 487 461 214 GLY N N 111.093 0.00 . 488 462 215 ILE H H 7.291 0.00 . 489 462 215 ILE HD1 H 0.397 0.00 . 490 462 215 ILE CD1 C 11.163 0.00 . 491 462 215 ILE N N 120.113 0.00 . 492 463 216 ASP H H 8.599 0.00 . 493 463 216 ASP N N 127.703 0.00 . 494 464 217 LEU H H 8.581 0.00 . 495 464 217 LEU HD1 H 0.970 0.00 . 496 464 217 LEU HD2 H 0.869 0.00 . 497 464 217 LEU CD1 C 25.226 0.00 . 498 464 217 LEU CD2 C 23.826 0.00 . 499 464 217 LEU N N 125.684 0.00 . 500 465 218 SER H H 8.418 0.00 . 501 465 218 SER N N 112.038 0.00 . 502 466 219 GLN H H 7.906 0.00 . 503 466 219 GLN N N 119.836 0.00 . 504 467 220 VAL H H 6.807 0.00 . 505 467 220 VAL HG1 H 0.467 0.00 . 506 467 220 VAL HG2 H 0.244 0.00 . 507 467 220 VAL CG1 C 23.180 0.00 . 508 467 220 VAL CG2 C 19.953 0.00 . 509 467 220 VAL N N 119.100 0.00 . 510 468 221 TYR H H 8.769 0.00 . 511 468 221 TYR N N 119.229 0.00 . 512 469 222 GLU H H 8.290 0.00 . 513 469 222 GLU N N 117.431 0.00 . 514 470 223 LEU H H 7.769 0.00 . 515 470 223 LEU HD1 H 0.359 0.00 . 516 470 223 LEU HD2 H 0.498 0.00 . 517 470 223 LEU CD1 C 25.695 0.00 . 518 470 223 LEU CD2 C 22.297 0.00 . 519 470 223 LEU N N 119.419 0.00 . 520 471 224 LEU H H 8.565 0.00 . 521 471 224 LEU HD1 H 0.738 0.00 . 522 471 224 LEU HD2 H 1.216 0.00 . 523 471 224 LEU CD1 C 26.654 0.00 . 524 471 224 LEU CD2 C 21.049 0.00 . 525 471 224 LEU N N 120.511 0.00 . 526 472 225 GLU H H 8.554 0.00 . 527 472 225 GLU N N 122.977 0.00 . 528 473 226 LYS H H 7.155 0.00 . 529 473 226 LYS N N 118.235 0.00 . 530 474 227 ASP H H 7.643 0.00 . 531 474 227 ASP N N 112.558 0.00 . 532 476 229 ARG H H 6.845 0.00 . 533 476 229 ARG N N 125.310 0.00 . 534 477 230 MET H H 7.226 0.00 . 535 477 230 MET HE H 0.746 0.00 . 536 477 230 MET CE C 16.496 0.00 . 537 477 230 MET N N 116.608 0.00 . 538 478 231 GLU H H 8.506 0.00 . 539 478 231 GLU N N 120.284 0.00 . 540 479 232 ARG H H 8.325 0.00 . 541 479 232 ARG N N 124.481 0.00 . 542 481 234 GLU H H 8.592 0.00 . 543 481 234 GLU N N 123.598 0.00 . 544 482 235 GLY H H 8.845 0.00 . 545 482 235 GLY N N 113.817 0.00 . 546 483 236 CYS H H 7.732 0.00 . 547 483 236 CYS N N 122.966 0.00 . 548 485 238 GLU H H 9.405 0.00 . 549 485 238 GLU N N 127.966 0.00 . 550 486 239 LYS H H 9.199 0.00 . 551 486 239 LYS N N 116.701 0.00 . 552 487 240 VAL H H 6.799 0.00 . 553 487 240 VAL HG1 H 1.029 0.00 . 554 487 240 VAL HG2 H 0.955 0.00 . 555 487 240 VAL CG1 C 23.148 0.00 . 556 487 240 VAL CG2 C 21.488 0.00 . 557 487 240 VAL N N 117.726 0.00 . 558 488 241 TYR H H 7.779 0.00 . 559 488 241 TYR N N 121.008 0.00 . 560 489 242 GLU H H 8.383 0.00 . 561 489 242 GLU N N 117.431 0.00 . 562 490 243 LEU H H 6.952 0.00 . 563 490 243 LEU HD1 H 0.434 0.00 . 564 490 243 LEU HD2 H 0.614 0.00 . 565 490 243 LEU CD1 C 25.730 0.00 . 566 490 243 LEU CD2 C 24.067 0.00 . 567 490 243 LEU N N 120.941 0.00 . 568 491 244 MET HE H 1.942 0.00 . 569 491 244 MET CE C 18.330 0.00 . 570 493 246 ALA HB H 1.416 0.00 . 571 493 246 ALA CB C 17.460 0.00 . 572 495 248 TRP H H 7.699 0.00 . 573 495 248 TRP HE1 H 10.460 0.00 . 574 495 248 TRP N N 124.586 0.00 . 575 495 248 TRP NE1 N 133.029 0.00 . 576 496 249 GLN H H 6.936 0.00 . 577 496 249 GLN N N 119.266 0.00 . 578 497 250 TRP H H 9.545 0.00 . 579 497 250 TRP HE1 H 10.074 0.00 . 580 497 250 TRP N N 125.009 0.00 . 581 497 250 TRP NE1 N 129.384 0.00 . 582 498 251 ASN H H 8.895 0.00 . 583 498 251 ASN N N 116.344 0.00 . 584 500 253 SER H H 7.777 0.00 . 585 500 253 SER N N 108.092 0.00 . 586 501 254 ASP H H 7.763 0.00 . 587 501 254 ASP N N 118.928 0.00 . 588 502 255 ARG H H 7.343 0.00 . 589 502 255 ARG N N 120.751 0.00 . 590 504 257 SER H H 7.959 0.00 . 591 504 257 SER N N 110.190 0.00 . 592 505 258 PHE H H 11.410 0.00 . 593 505 258 PHE N N 122.413 0.00 . 594 506 259 ALA H H 8.809 0.00 . 595 506 259 ALA HB H 1.499 0.00 . 596 506 259 ALA CB C 18.000 0.00 . 597 506 259 ALA N N 123.806 0.00 . 598 507 260 GLU H H 7.902 0.00 . 599 507 260 GLU N N 119.824 0.00 . 600 508 261 ILE HD1 H 0.432 0.00 . 601 508 261 ILE CD1 C 14.679 0.00 . 602 509 262 HIS H H 9.318 0.00 . 603 509 262 HIS N N 117.836 0.00 . 604 510 263 GLN H H 7.839 0.00 . 605 510 263 GLN N N 118.271 0.00 . 606 511 264 ALA H H 7.865 0.00 . 607 511 264 ALA HB H 1.314 0.00 . 608 511 264 ALA CB C 17.561 0.00 . 609 511 264 ALA N N 122.045 0.00 . 610 512 265 PHE HE1 H 7.233 0.00 . 611 512 265 PHE HE2 H 7.233 0.00 . 612 512 265 PHE CE1 C 127.954 0.00 . 613 512 265 PHE CE2 C 127.954 0.00 . 614 513 266 GLU H H 8.809 0.00 . 615 513 266 GLU N N 120.088 0.00 . 616 514 267 THR H H 7.992 0.00 . 617 514 267 THR HG2 H 1.162 0.00 . 618 514 267 THR CG2 C 21.455 0.00 . 619 514 267 THR N N 115.455 0.00 . 620 515 268 MET HE H 1.346 0.00 . 621 515 268 MET CE C 16.690 0.00 . 622 516 269 PHE H H 9.280 0.00 . 623 516 269 PHE HE1 H 7.292 0.00 . 624 516 269 PHE HE2 H 7.292 0.00 . 625 516 269 PHE CE1 C 129.153 0.00 . 626 516 269 PHE CE2 C 129.153 0.00 . 627 516 269 PHE N N 121.135 0.00 . 628 517 270 GLN H H 8.416 0.00 . 629 517 270 GLN N N 120.606 0.00 . 630 518 271 GLU H H 8.005 0.00 . 631 518 271 GLU N N 118.131 0.00 . 632 519 272 SER H H 7.797 0.00 . 633 519 272 SER N N 114.517 0.00 . 634 520 273 SER H H 7.706 0.00 . 635 520 273 SER N N 116.547 0.00 . 636 521 274 ILE H H 7.670 0.00 . 637 521 274 ILE HD1 H 0.783 0.00 . 638 521 274 ILE CD1 C 12.825 0.00 . 639 521 274 ILE N N 121.818 0.00 . 640 522 275 SER H H 8.176 0.00 . 641 522 275 SER N N 119.100 0.00 . 642 523 276 ASP H H 8.331 0.00 . 643 523 276 ASP N N 122.947 0.00 . 644 524 277 GLU H H 8.213 0.00 . 645 524 277 GLU N N 120.689 0.00 . 646 525 278 VAL H H 8.036 0.00 . 647 525 278 VAL HG1 H 0.917 0.00 . 648 525 278 VAL HG2 H 0.882 0.00 . 649 525 278 VAL CG1 C 21.011 0.00 . 650 525 278 VAL CG2 C 20.974 0.00 . 651 525 278 VAL N N 121.370 0.00 . 652 526 279 GLU H H 8.367 0.00 . 653 526 279 GLU N N 123.475 0.00 . 654 527 280 LYS H H 8.210 0.00 . 655 527 280 LYS N N 122.160 0.00 . 656 528 281 GLU H H 8.269 0.00 . 657 528 281 GLU N N 121.315 0.00 . 658 529 282 LEU H H 8.258 0.00 . 659 529 282 LEU HD1 H 0.859 0.00 . 660 529 282 LEU HD2 H 0.805 0.00 . 661 529 282 LEU CD1 C 24.781 0.00 . 662 529 282 LEU CD2 C 23.095 0.00 . 663 529 282 LEU N N 122.966 0.00 . 664 530 283 GLY H H 8.343 0.00 . 665 530 283 GLY N N 108.982 0.00 . 666 531 284 LYS H H 8.008 0.00 . 667 531 284 LYS N N 120.800 0.00 . 668 532 285 GLN H H 8.432 0.00 . 669 532 285 GLN N N 121.622 0.00 . 670 533 286 GLY H H 8.420 0.00 . 671 533 286 GLY N N 110.872 0.00 . 672 534 287 VAL H H 7.598 0.00 . 673 534 287 VAL HG1 H 0.846 0.00 . 674 534 287 VAL HG2 H 0.805 0.00 . 675 534 287 VAL CG1 C 21.402 0.00 . 676 534 287 VAL CG2 C 19.747 0.00 . 677 534 287 VAL N N 122.800 0.00 . stop_ save_