data_27373 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of activation loop autophosphorylated Src Kinase domain in complex with dasatinib ; _BMRB_accession_number 27373 _BMRB_flat_file_name bmr27373.str _Entry_type original _Submission_date 2018-01-21 _Accession_date 2018-01-21 _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 Tong Michael . . 2 Pelton Jeff . . 3 Seeliger Markus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 239 "13C chemical shifts" 719 "15N chemical shifts" 239 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-01-25 original BMRB . stop_ _Original_release_date 2018-01-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29255153 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tong Michael . . 2 Pelton Jeff G. . 3 Gill Michelle L. . 4 Zhang Weibing . . 5 Picart Francis . . 6 Seeliger Markus A. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 2160 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 15 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Src kinase domain dasatinib complex' _Enzyme_commission_number 2.7.10.2 loop_ _Mol_system_component_name _Mol_label 'Src kinase domain' $Src_kinase_domain dasatinib $entity_1N1 stop_ _System_molecular_weight 33176 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details 'Activation loop autophosphorylated Src kinase domain in complex with dastinib: 1N1.' save_ ######################## # Monomeric polymers # ######################## save_Src_kinase_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Src_kinase_domain _Molecular_mass 32688.5875 _Mol_thiol_state 'all free' loop_ _Biological_function 'Tyr protein kinase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 286 _Mol_residue_sequence ; GHMQTQGLAKDAWEIPRESL RLEVKLGQGCFGEVWMGTWN GTTRVAIKTLKPGTMSPEAF LQEAQVMKKLRHEKLVQLYA VVSEEPIYIVTEYMSKGSLL DFLKGEMGKYLRLPQLVDMA AQIASGMAYVERMNYVHRDL RAANILVGENLVCKVADFGL ARLIEDNEYTARQGAKFPIK WTAPEAALYGRFTIKSDVWS FGILLTELTTKGRVPYPGMV NREVLDQVERGYRMPCPPEC PESLHDLMCQCWRKDPEERP TFEYLQAFLEDYFTSTEPQY QPGENL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 248 GLY 2 249 HIS 3 250 MET 4 251 GLN 5 252 THR 6 253 GLN 7 254 GLY 8 255 LEU 9 256 ALA 10 257 LYS 11 258 ASP 12 259 ALA 13 260 TRP 14 261 GLU 15 262 ILE 16 263 PRO 17 264 ARG 18 265 GLU 19 266 SER 20 267 LEU 21 268 ARG 22 269 LEU 23 270 GLU 24 271 VAL 25 272 LYS 26 273 LEU 27 274 GLY 28 275 GLN 29 276 GLY 30 277 CYS 31 278 PHE 32 279 GLY 33 280 GLU 34 281 VAL 35 282 TRP 36 283 MET 37 284 GLY 38 285 THR 39 286 TRP 40 287 ASN 41 288 GLY 42 289 THR 43 290 THR 44 291 ARG 45 292 VAL 46 293 ALA 47 294 ILE 48 295 LYS 49 296 THR 50 297 LEU 51 298 LYS 52 299 PRO 53 300 GLY 54 301 THR 55 302 MET 56 303 SER 57 304 PRO 58 305 GLU 59 306 ALA 60 307 PHE 61 308 LEU 62 309 GLN 63 310 GLU 64 311 ALA 65 312 GLN 66 313 VAL 67 314 MET 68 315 LYS 69 316 LYS 70 317 LEU 71 318 ARG 72 319 HIS 73 320 GLU 74 321 LYS 75 322 LEU 76 323 VAL 77 324 GLN 78 325 LEU 79 326 TYR 80 327 ALA 81 328 VAL 82 329 VAL 83 330 SER 84 331 GLU 85 332 GLU 86 333 PRO 87 334 ILE 88 335 TYR 89 336 ILE 90 337 VAL 91 338 THR 92 339 GLU 93 340 TYR 94 341 MET 95 342 SER 96 343 LYS 97 344 GLY 98 345 SER 99 346 LEU 100 347 LEU 101 348 ASP 102 349 PHE 103 350 LEU 104 351 LYS 105 352 GLY 106 353 GLU 107 354 MET 108 355 GLY 109 356 LYS 110 357 TYR 111 358 LEU 112 359 ARG 113 360 LEU 114 361 PRO 115 362 GLN 116 363 LEU 117 364 VAL 118 365 ASP 119 366 MET 120 367 ALA 121 368 ALA 122 369 GLN 123 370 ILE 124 371 ALA 125 372 SER 126 373 GLY 127 374 MET 128 375 ALA 129 376 TYR 130 377 VAL 131 378 GLU 132 379 ARG 133 380 MET 134 381 ASN 135 382 TYR 136 383 VAL 137 384 HIS 138 385 ARG 139 386 ASP 140 387 LEU 141 388 ARG 142 389 ALA 143 390 ALA 144 391 ASN 145 392 ILE 146 393 LEU 147 394 VAL 148 395 GLY 149 396 GLU 150 397 ASN 151 398 LEU 152 399 VAL 153 400 CYS 154 401 LYS 155 402 VAL 156 403 ALA 157 404 ASP 158 405 PHE 159 406 GLY 160 407 LEU 161 408 ALA 162 409 ARG 163 410 LEU 164 411 ILE 165 412 GLU 166 413 ASP 167 414 ASN 168 415 GLU 169 416 TYR 170 417 THR 171 418 ALA 172 419 ARG 173 420 GLN 174 421 GLY 175 422 ALA 176 423 LYS 177 424 PHE 178 425 PRO 179 426 ILE 180 427 LYS 181 428 TRP 182 429 THR 183 430 ALA 184 431 PRO 185 432 GLU 186 433 ALA 187 434 ALA 188 435 LEU 189 436 TYR 190 437 GLY 191 438 ARG 192 439 PHE 193 440 THR 194 441 ILE 195 442 LYS 196 443 SER 197 444 ASP 198 445 VAL 199 446 TRP 200 447 SER 201 448 PHE 202 449 GLY 203 450 ILE 204 451 LEU 205 452 LEU 206 453 THR 207 454 GLU 208 455 LEU 209 456 THR 210 457 THR 211 458 LYS 212 459 GLY 213 460 ARG 214 461 VAL 215 462 PRO 216 463 TYR 217 464 PRO 218 465 GLY 219 466 MET 220 467 VAL 221 468 ASN 222 469 ARG 223 470 GLU 224 471 VAL 225 472 LEU 226 473 ASP 227 474 GLN 228 475 VAL 229 476 GLU 230 477 ARG 231 478 GLY 232 479 TYR 233 480 ARG 234 481 MET 235 482 PRO 236 483 CYS 237 484 PRO 238 485 PRO 239 486 GLU 240 487 CYS 241 488 PRO 242 489 GLU 243 490 SER 244 491 LEU 245 492 HIS 246 493 ASP 247 494 LEU 248 495 MET 249 496 CYS 250 497 GLN 251 498 CYS 252 499 TRP 253 500 ARG 254 501 LYS 255 502 ASP 256 503 PRO 257 504 GLU 258 505 GLU 259 506 ARG 260 507 PRO 261 508 THR 262 509 PHE 263 510 GLU 264 511 TYR 265 512 LEU 266 513 GLN 267 514 ALA 268 515 PHE 269 516 LEU 270 517 GLU 271 518 ASP 272 519 TYR 273 520 PHE 274 521 THR 275 522 SER 276 523 THR 277 524 GLU 278 525 PRO 279 526 GLN 280 527 TYR 281 528 GLN 282 529 PRO 283 530 GLY 284 531 GLU 285 532 ASN 286 533 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_1N1 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_1N1 (N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE)" _BMRB_code 1N1 _PDB_code 1N1 _Molecular_mass 488.006 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? N6 N6 N . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? N N N . 0 . ? C C C . 0 . ? N1 N1 N . 0 . ? S S S . 0 . ? N2 N2 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? CL CL CL . 0 . ? O O O . 0 . ? N3 N3 N . 0 . ? N4 N4 N . 0 . ? N5 N5 N . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? O1 O1 O . 0 . ? H1 H1 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H103 H103 H . 0 . ? H12 H12 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H153 H153 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? HN HN H . 0 . ? HN2 HN2 H . 0 . ? H6 H6 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? HO1 HO1 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 C2 ? ? SING C1 N1 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 S ? ? SING C3 N2 ? ? DOUB C3 O ? ? SING N6 C20 ? ? SING N6 C17 ? ? SING N6 C18 ? ? DOUB C7 C8 ? ? SING C7 C6 ? ? SING C7 H7 ? ? SING C8 C9 ? ? SING C8 H8 ? ? SING C9 C10 ? ? DOUB C9 C4 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C10 H103 ? ? SING C11 C12 ? ? SING C11 N ? ? DOUB C11 N4 ? ? DOUB C12 C13 ? ? SING C12 H12 ? ? SING C13 N3 ? ? SING C13 N5 ? ? SING C14 C15 ? ? DOUB C14 N3 ? ? SING C14 N4 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C15 H153 ? ? SING C16 N5 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C19 N5 ? ? SING C19 C18 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C20 C21 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C21 O1 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING N C ? ? SING N HN ? ? DOUB C N1 ? ? SING C S ? ? SING N2 C4 ? ? SING N2 HN2 ? ? SING C4 C5 ? ? DOUB C5 C6 ? ? SING C5 CL ? ? SING C6 H6 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING O1 HO1 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_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 $Src_kinase_domain Chicken 9031 Eukaryota Metazoa Gallus gallus Src 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 _Details $Src_kinase_domain 'recombinant technology' 'Escherichia coli' Escherichia coli 'BL21 DE3 YGT' 'modified pET' 'co-expression of yopH phosphatase, GroEL, Trigger factor (YGT)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_pSrcKD_2H_15N_13C_dasatinib _Saveframe_category sample _Sample_type solution _Details 'in 20 mM Tris pH 8, 100 mM MES pH5.8, 250 mM NaCl, 10 mM DTT, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Src_kinase_domain 0.2 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' dasatinib 0.5 mM 'natural abundance' Tris 20.0 mM 'natural abundance' MES 100.0 mM 'natural abundance' NaCl 250.0 mM 'natural abundance' DTT 10.0 mM 'natural abundance' stop_ save_ save_pSrcKD_15N-Phe-dasatinib _Saveframe_category sample _Sample_type solution _Details 'in 20 mM Tris pH 8, 100 mM MES pH5.8, 250 mM NaCl, 10 mM DTT, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Src_kinase_domain 0.2 mM [U-15N]-Phe dasatinib 0.5 mM 'natural abundance' Tris 20.0 mM 'natural abundance' MES 100.0 mM 'natural abundance' NaCl 250.0 mM 'natural abundance' DTT 10.0 mM 'natural abundance' stop_ save_ save_pSrcKD_15N-Tyr-dasatinib _Saveframe_category sample _Sample_type solution _Details 'in 20 mM Tris pH 8, 100 mM MES pH5.8, 250 mM NaCl, 10 mM DTT, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Src_kinase_domain 0.2 mM [U-15N]-Tyr dasatinib 0.5 mM 'natural abundance' Tris 20.0 mM 'natural abundance' MES 100.0 mM 'natural abundance' NaCl 250.0 mM 'natural abundance' DTT 10.0 mM 'natural abundance' stop_ save_ save_pSrcKD_15N-Val-dasatinib _Saveframe_category sample _Sample_type solution _Details 'in 20 mM Tris pH 8, 100 mM MES pH5.8, 250 mM NaCl, 10 mM DTT, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Src_kinase_domain 0.2 mM [U-15N]-Val dasatinib 0.5 mM 'natural abundance' Tris 20.0 mM 'natural abundance' MES 100.0 mM 'natural abundance' NaCl 250.0 mM 'natural abundance' DTT 10.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NMRpipe _Saveframe_category software _Name NMRpipe _Version unknown loop_ _Vendor _Address _Electronic_address 'Delaglio et al' . . stop_ loop_ _Task 'data processing' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version unknown loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task 'data aqcuisition, processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_Bruker_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_Bruker_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $pSrcKD_2H_15N_13C_dasatinib save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $pSrcKD_2H_15N_13C_dasatinib save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $pSrcKD_2H_15N_13C_dasatinib save_ save_HNcaCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNcaCO _Sample_label $pSrcKD_2H_15N_13C_dasatinib save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $pSrcKD_2H_15N_13C_dasatinib save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $pSrcKD_2H_15N_13C_dasatinib save_ save_H[N[co[{CA|ca[C]}]]]_7 _Saveframe_category NMR_applied_experiment _Experiment_name H[N[co[{CA|ca[C]}]]] _Sample_label $pSrcKD_2H_15N_13C_dasatinib save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $pSrcKD_2H_15N_13C_dasatinib save_ save_2D_1H-15N_HSQC/HMQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $pSrcKD_15N-Phe-dasatinib save_ save_2D_1H-15N_HSQC/HMQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $pSrcKD_15N-Tyr-dasatinib save_ save_2D_1H-15N_HSQC/HMQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $pSrcKD_15N-Val-dasatinib save_ ####################### # Sample conditions # ####################### save_CondSet1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.250 . M pH 5.800 . pH pressure 1.000 . atm temperature 303.000 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 TSP C 13 H ppm 0.00 internal indirect . . . 0.251 TSP H 1 H ppm 0.00 internal indirect . . . 1.000 TSP N 15 H ppm 0.00 internal indirect . . . 0.101 stop_ save_ save_chemical_shift_reference_2 _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 water C 13 H ppm 4.77 internal indirect . . . 0.251 water H 1 H ppm 4.77 internal indirect . . . 1.000 water N 15 H ppm 4.77 internal indirect . . . 0.101 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRpipe $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HN(CO)CA' '3D HNCO' HNcaCO '3D HNCA' '3D HNCACB' H[N[co[{CA|ca[C]}]]] '3D 1H-15N NOESY' stop_ loop_ _Sample_label $pSrcKD_2H_15N_13C_dasatinib $pSrcKD_15N-Phe-dasatinib $pSrcKD_15N-Tyr-dasatinib $pSrcKD_15N-Val-dasatinib stop_ _Sample_conditions_label $CondSet1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Src kinase domain' _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 1 250 3 MET C C 175.999 . 1 2 250 3 MET CA C 55.203 0.003 1 3 250 3 MET CB C 31.786 0.018 1 4 251 4 GLN H H 8.183 0.01 1 5 251 4 GLN C C 176.114 0.022 1 6 251 4 GLN CA C 55.610 0.066 1 7 251 4 GLN CB C 28.611 0.016 1 8 251 4 GLN N N 122.368 0.09 1 9 252 5 THR H H 7.861 0.007 1 10 252 5 THR C C 174.510 0.01 1 11 252 5 THR CA C 61.585 0.09 1 12 252 5 THR CB C 69.202 0.088 1 13 252 5 THR N N 115.792 0.173 1 14 253 6 GLN H H 8.094 0.012 1 15 253 6 GLN C C 176.265 0.009 1 16 253 6 GLN CA C 55.611 0.069 1 17 253 6 GLN CB C 28.618 0.023 1 18 253 6 GLN N N 122.797 0.132 1 19 254 7 GLY H H 8.065 0.004 1 20 254 7 GLY C C 173.788 0.003 1 21 254 7 GLY CA C 44.807 0.083 1 22 254 7 GLY N N 110.270 0.117 1 23 255 8 LEU H H 7.738 0.004 1 24 255 8 LEU C C 176.998 0.039 1 25 255 8 LEU CA C 54.535 0.057 1 26 255 8 LEU CB C 41.384 0.08 1 27 255 8 LEU N N 121.782 0.216 1 28 256 9 ALA H H 7.914 0.005 1 29 256 9 ALA C C 177.506 0.004 1 30 256 9 ALA CA C 51.826 0.074 1 31 256 9 ALA CB C 18.422 0.063 1 32 256 9 ALA N N 125.146 0.092 1 33 257 10 LYS H H 7.897 0.006 1 34 257 10 LYS C C 176.166 0.028 1 35 257 10 LYS CA C 55.641 0.061 1 36 257 10 LYS CB C 32.307 0.066 1 37 257 10 LYS N N 120.998 0.119 1 38 258 11 ASP H H 8.062 0.01 1 39 258 11 ASP C C 177.130 0.041 1 40 258 11 ASP CA C 52.869 0.026 1 41 258 11 ASP CB C 41.613 0.102 1 42 258 11 ASP N N 122.707 0.123 1 43 259 12 ALA H H 7.938 0.011 1 44 259 12 ALA C C 177.922 0.044 1 45 259 12 ALA CA C 53.413 0.109 1 46 259 12 ALA CB C 17.884 0.081 1 47 259 12 ALA N N 122.023 0.192 1 48 260 13 TRP H H 8.066 0.022 1 49 260 13 TRP C C 175.752 0.009 1 50 260 13 TRP CA C 57.487 0.091 1 51 260 13 TRP CB C 28.611 0.005 1 52 260 13 TRP N N 117.871 0.153 1 53 261 14 GLU H H 7.170 0.012 1 54 261 14 GLU C C 177.727 0.001 1 55 261 14 GLU CA C 56.082 0.066 1 56 261 14 GLU CB C 29.163 0.126 1 57 261 14 GLU N N 121.540 0.087 1 58 262 15 ILE H H 7.792 0.01 1 59 262 15 ILE C C 173.286 . 1 60 262 15 ILE CA C 58.062 0.012 1 61 262 15 ILE CB C 38.952 . 1 62 262 15 ILE N N 120.561 0.116 1 63 263 16 PRO C C 179.620 0.03 1 64 263 16 PRO CA C 61.344 0.09 1 65 263 16 PRO CB C 31.218 0.006 1 66 264 17 ARG H H 9.073 0.008 1 67 264 17 ARG C C 177.944 0.034 1 68 264 17 ARG CA C 59.374 0.065 1 69 264 17 ARG CB C 28.929 0.032 1 70 264 17 ARG N N 128.880 0.106 1 71 265 18 GLU H H 9.048 0.011 1 72 265 18 GLU C C 176.693 0.054 1 73 265 18 GLU CA C 58.080 0.067 1 74 265 18 GLU CB C 27.076 0.15 1 75 265 18 GLU N N 115.652 0.134 1 76 266 19 SER H H 7.512 0.009 1 77 266 19 SER C C 173.282 0.071 1 78 266 19 SER CA C 59.611 0.101 1 79 266 19 SER CB C 63.749 0.067 1 80 266 19 SER N N 115.005 0.148 1 81 267 20 LEU H H 7.510 0.011 1 82 267 20 LEU C C 175.894 0.026 1 83 267 20 LEU CA C 52.935 0.085 1 84 267 20 LEU CB C 44.710 0.076 1 85 267 20 LEU N N 123.590 0.111 1 86 268 21 ARG H H 8.135 0.007 1 87 268 21 ARG C C 174.719 0.009 1 88 268 21 ARG CA C 54.167 0.08 1 89 268 21 ARG CB C 31.759 0.091 1 90 268 21 ARG N N 120.953 0.097 1 91 269 22 LEU H H 8.375 0.005 1 92 269 22 LEU C C 176.246 0.016 1 93 269 22 LEU CA C 56.786 0.029 1 94 269 22 LEU CB C 38.853 0.083 1 95 269 22 LEU N N 128.855 0.114 1 96 270 23 GLU H H 8.320 0.017 1 97 270 23 GLU C C 176.183 0.025 1 98 270 23 GLU CA C 58.299 0.075 1 99 270 23 GLU CB C 31.501 0.025 1 100 270 23 GLU N N 121.854 0.062 1 101 271 24 VAL H H 7.786 0.007 1 102 271 24 VAL C C 173.288 0.012 1 103 271 24 VAL CA C 60.635 0.076 1 104 271 24 VAL CB C 35.795 0.087 1 105 271 24 VAL N N 117.851 0.263 1 106 272 25 LYS H H 8.165 0.006 1 107 272 25 LYS C C 175.591 0.004 1 108 272 25 LYS CA C 56.979 0.047 1 109 272 25 LYS CB C 29.865 0.118 1 110 272 25 LYS N N 131.958 0.115 1 111 273 26 LEU H H 8.871 0.012 1 112 273 26 LEU C C 177.203 0.066 1 113 273 26 LEU CA C 54.467 0.049 1 114 273 26 LEU CB C 42.185 0.103 1 115 273 26 LEU N N 128.631 0.132 1 116 274 27 GLY H H 7.380 0.016 1 117 274 27 GLY C C 170.809 0.04 1 118 274 27 GLY CA C 44.865 0.099 1 119 274 27 GLY N N 104.827 0.147 1 120 275 28 GLN H H 8.084 0.009 1 121 275 28 GLN C C 173.914 0.028 1 122 275 28 GLN CA C 54.636 0.087 1 123 275 28 GLN CB C 30.810 0.042 1 124 275 28 GLN N N 116.877 0.134 1 125 276 29 GLY H H 7.998 0.008 1 126 276 29 GLY C C 174.118 . 1 127 276 29 GLY CA C 44.117 0.09 1 128 276 29 GLY N N 110.654 0.134 1 129 277 30 CYS H H 8.358 0.012 1 130 277 30 CYS C C 175.114 . 1 131 277 30 CYS CA C 60.519 0.013 1 132 277 30 CYS N N 118.699 0.109 1 133 278 31 PHE H H 7.688 0.007 1 134 278 31 PHE C C 174.781 0.048 1 135 278 31 PHE CA C 55.988 0.036 1 136 278 31 PHE N N 114.979 0.104 1 137 279 32 GLY H H 6.748 0.012 1 138 279 32 GLY C C 172.286 0.044 1 139 279 32 GLY CA C 44.899 0.185 1 140 279 32 GLY N N 106.243 0.1 1 141 280 33 GLU H H 7.922 0.014 1 142 280 33 GLU C C 174.668 0.006 1 143 280 33 GLU CA C 54.218 0.093 1 144 280 33 GLU CB C 33.430 0.047 1 145 280 33 GLU N N 118.393 0.146 1 146 281 34 VAL H H 7.910 0.007 1 147 281 34 VAL C C 174.684 0.002 1 148 281 34 VAL CA C 60.915 0.1 1 149 281 34 VAL CB C 33.191 0.033 1 150 281 34 VAL N N 119.178 0.088 1 151 282 35 TRP H H 9.619 0.011 1 152 282 35 TRP C C 175.288 0.012 1 153 282 35 TRP CA C 56.075 0.089 1 154 282 35 TRP CB C 31.769 0.103 1 155 282 35 TRP N N 127.633 0.121 1 156 283 36 MET H H 9.369 0.008 1 157 283 36 MET C C 176.460 0.011 1 158 283 36 MET CA C 54.026 0.063 1 159 283 36 MET CB C 34.372 0.075 1 160 283 36 MET N N 121.007 0.101 1 161 284 37 GLY H H 8.616 0.009 1 162 284 37 GLY C C 172.115 0.03 1 163 284 37 GLY CA C 45.682 0.087 1 164 284 37 GLY N N 115.760 0.094 1 165 285 38 THR H H 8.320 0.008 1 166 285 38 THR C C 173.171 0.038 1 167 285 38 THR CA C 60.845 0.113 1 168 285 38 THR CB C 71.334 0.117 1 169 285 38 THR N N 115.175 0.132 1 170 286 39 TRP H H 9.417 0.009 1 171 286 39 TRP C C 175.383 0.01 1 172 286 39 TRP CA C 53.152 0.071 1 173 286 39 TRP CB C 32.395 0.079 1 174 286 39 TRP N N 129.115 0.17 1 175 287 40 ASN H H 9.371 0.007 1 176 287 40 ASN C C 175.429 0.021 1 177 287 40 ASN CA C 53.835 0.062 1 178 287 40 ASN CB C 35.786 0.088 1 179 287 40 ASN N N 124.538 0.076 1 180 288 41 GLY H H 8.624 0.005 1 181 288 41 GLY C C 175.161 0.003 1 182 288 41 GLY CA C 45.884 0.066 1 183 288 41 GLY N N 106.104 0.063 1 184 289 42 THR H H 7.187 0.006 1 185 289 42 THR C C 174.666 0.027 1 186 289 42 THR CA C 62.019 0.165 1 187 289 42 THR CB C 70.896 0.088 1 188 289 42 THR N N 109.094 0.095 1 189 290 43 THR H H 7.610 0.01 1 190 290 43 THR C C 173.228 0.022 1 191 290 43 THR CA C 62.556 0.125 1 192 290 43 THR CB C 70.112 0.093 1 193 290 43 THR N N 120.324 0.169 1 194 291 44 ARG H H 8.917 0.005 1 195 291 44 ARG C C 175.147 0.021 1 196 291 44 ARG CA C 56.238 0.127 1 197 291 44 ARG CB C 28.587 0.11 1 198 291 44 ARG N N 131.764 0.081 1 199 292 45 VAL H H 8.163 0.01 1 200 292 45 VAL C C 174.302 0.038 1 201 292 45 VAL CA C 59.121 0.092 1 202 292 45 VAL CB C 35.369 0.121 1 203 292 45 VAL N N 116.437 0.089 1 204 293 46 ALA H H 8.122 0.009 1 205 293 46 ALA C C 175.657 0.016 1 206 293 46 ALA CA C 49.411 0.1 1 207 293 46 ALA CB C 21.258 0.142 1 208 293 46 ALA N N 121.608 0.126 1 209 294 47 ILE H H 8.982 0.008 1 210 294 47 ILE C C 174.000 0.011 1 211 294 47 ILE CA C 59.932 0.086 1 212 294 47 ILE CB C 41.921 0.035 1 213 294 47 ILE N N 120.694 0.134 1 214 295 48 LYS H H 9.244 0.005 1 215 295 48 LYS C C 175.339 0.014 1 216 295 48 LYS CA C 54.517 0.089 1 217 295 48 LYS CB C 35.703 . 1 218 295 48 LYS N N 130.072 0.109 1 219 296 49 THR H H 9.148 0.012 1 220 296 49 THR C C 172.096 0.055 1 221 296 49 THR CA C 58.919 0.078 1 222 296 49 THR CB C 69.646 0.152 1 223 296 49 THR N N 118.924 0.144 1 224 297 50 LEU H H 7.285 0.011 1 225 297 50 LEU C C 177.631 0.043 1 226 297 50 LEU CA C 52.521 0.117 1 227 297 50 LEU CB C 40.857 0.015 1 228 297 50 LEU N N 122.600 0.177 1 229 298 51 LYS H H 8.770 0.014 1 230 298 51 LYS C C 174.342 . 1 231 298 51 LYS CA C 53.769 . 1 232 298 51 LYS N N 132.827 0.146 1 233 299 52 PRO C C 177.555 0.035 1 234 299 52 PRO CA C 63.556 0.096 1 235 299 52 PRO CB C 31.351 0.005 1 236 300 53 GLY H H 8.665 0.015 1 237 300 53 GLY C C 175.554 0.008 1 238 300 53 GLY CA C 45.048 0.037 1 239 300 53 GLY N N 111.497 0.125 1 240 301 54 THR H H 7.661 0.006 1 241 301 54 THR C C 174.889 0.042 1 242 301 54 THR CA C 62.240 0.088 1 243 301 54 THR CB C 68.770 . 1 244 301 54 THR N N 111.704 0.101 1 245 302 55 MET H H 7.477 0.012 1 246 302 55 MET C C 174.148 0.02 1 247 302 55 MET CA C 54.525 0.1 1 248 302 55 MET CB C 34.589 0.099 1 249 302 55 MET N N 120.240 0.098 1 250 303 56 SER H H 8.425 0.009 1 251 303 56 SER C C 173.302 . 1 252 303 56 SER CA C 56.275 0.136 1 253 303 56 SER CB C 62.186 . 1 254 303 56 SER N N 119.538 0.224 1 255 304 57 PRO C C 177.930 0.011 1 256 304 57 PRO CA C 65.531 0.083 1 257 304 57 PRO CB C 30.886 0.008 1 258 305 58 GLU H H 8.261 0.013 1 259 305 58 GLU C C 178.925 0.035 1 260 305 58 GLU CA C 59.622 0.104 1 261 305 58 GLU CB C 27.976 0.038 1 262 305 58 GLU N N 115.193 0.101 1 263 306 59 ALA H H 7.444 0.005 1 264 306 59 ALA C C 180.321 0.021 1 265 306 59 ALA CA C 54.204 0.096 1 266 306 59 ALA CB C 17.572 0.135 1 267 306 59 ALA N N 122.618 0.131 1 268 307 60 PHE H H 7.896 0.019 1 269 307 60 PHE C C 178.218 0.042 1 270 307 60 PHE CA C 60.974 0.1 1 271 307 60 PHE CB C 40.093 0.028 1 272 307 60 PHE N N 121.105 0.134 1 273 308 61 LEU H H 8.239 0.017 1 274 308 61 LEU C C 178.629 0.001 1 275 308 61 LEU CA C 55.779 0.065 1 276 308 61 LEU CB C 40.932 0.157 1 277 308 61 LEU N N 115.254 0.093 1 278 309 62 GLN H H 7.308 0.006 1 279 309 62 GLN C C 177.691 0.064 1 280 309 62 GLN CA C 58.850 0.033 1 281 309 62 GLN CB C 26.619 0.052 1 282 309 62 GLN N N 123.000 0.147 1 283 310 63 GLU H H 6.848 0.01 1 284 310 63 GLU C C 177.513 0.026 1 285 310 63 GLU CA C 58.969 0.0 1 286 310 63 GLU CB C 26.151 . 1 287 310 63 GLU N N 116.587 0.03 1 288 311 64 ALA H H 6.2 0.006 1 289 311 64 ALA C C 177.877 0.041 1 290 311 64 ALA CA C 53.851 0.032 1 291 311 64 ALA CB C 16.673 0.136 1 292 311 64 ALA N N 117.558 0.145 1 293 312 65 GLN H H 7.511 0.008 1 294 312 65 GLN C C 179.741 0.009 1 295 312 65 GLN CA C 58.012 0.08 1 296 312 65 GLN CB C 27.188 0.138 1 297 312 65 GLN N N 115.068 0.18 1 298 313 66 VAL H H 7.153 0.009 1 299 313 66 VAL C C 177.610 0.012 1 300 313 66 VAL CA C 65.682 0.118 1 301 313 66 VAL CB C 30.774 . 1 302 313 66 VAL N N 118.214 0.171 1 303 314 67 MET H H 6.864 0.008 1 304 314 67 MET C C 176.628 0.032 1 305 314 67 MET CA C 58.070 0.036 1 306 314 67 MET CB C 34.395 0.124 1 307 314 67 MET N N 117.866 0.09 1 308 315 68 LYS H H 7.048 0.007 1 309 315 68 LYS C C 177.563 0.029 1 310 315 68 LYS CA C 58.550 0.071 1 311 315 68 LYS CB C 32.467 0.055 1 312 315 68 LYS N N 117.131 0.128 1 313 316 69 LYS H H 6.732 0.006 1 314 316 69 LYS C C 176.412 0.027 1 315 316 69 LYS CA C 55.715 0.064 1 316 316 69 LYS CB C 32.640 0.017 1 317 316 69 LYS N N 115.585 0.087 1 318 317 70 LEU H H 7.015 0.006 1 319 317 70 LEU C C 173.871 0.016 1 320 317 70 LEU CA C 53.052 0.028 1 321 317 70 LEU CB C 40.307 0.071 1 322 317 70 LEU N N 120.005 0.205 1 323 318 71 ARG H H 7.726 0.008 1 324 318 71 ARG C C 172.906 0.022 1 325 318 71 ARG CA C 53.812 0.017 1 326 318 71 ARG CB C 30.241 0.076 1 327 318 71 ARG N N 122.842 0.126 1 328 319 72 HIS H H 8.134 0.007 1 329 319 72 HIS C C 174.893 0.008 1 330 319 72 HIS CA C 57.330 0.05 1 331 319 72 HIS CB C 33.531 0.169 1 332 319 72 HIS N N 124.489 0.185 1 333 320 73 GLU H H 7.397 0.006 1 334 320 73 GLU C C 176.667 0.032 1 335 320 73 GLU CA C 58.785 0.093 1 336 320 73 GLU CB C 28.380 0.0 1 337 320 73 GLU N N 124.976 0.156 1 338 321 74 LYS H H 10.117 0.004 1 339 321 74 LYS C C 174.336 0.011 1 340 321 74 LYS CA C 52.779 0.095 1 341 321 74 LYS CB C 28.961 0.179 1 342 321 74 LYS N N 118.697 0.08 1 343 322 75 LEU H H 7.547 0.008 1 344 322 75 LEU C C 176.548 0.066 1 345 322 75 LEU CA C 53.456 0.013 1 346 322 75 LEU CB C 42.493 . 1 347 322 75 LEU N N 120.915 0.185 1 348 323 76 VAL H H 7.839 0.027 1 349 323 76 VAL C C 174.675 0.023 1 350 323 76 VAL CA C 64.557 0.021 1 351 323 76 VAL N N 123.559 0.237 1 352 324 77 GLN H H 9.176 0.006 1 353 324 77 GLN C C 175.809 0.057 1 354 324 77 GLN CA C 55.002 0.057 1 355 324 77 GLN CB C 29.882 0.114 1 356 324 77 GLN N N 127.335 0.098 1 357 325 78 LEU H H 8.424 0.005 1 358 325 78 LEU C C 175.821 0.002 1 359 325 78 LEU CA C 55.232 0.0 1 360 325 78 LEU CB C 41.977 . 1 361 325 78 LEU N N 127.059 0.098 1 362 326 79 TYR H H 9.063 0.005 1 363 326 79 TYR C C 175.629 0.044 1 364 326 79 TYR CA C 54.608 0.085 1 365 326 79 TYR N N 124.020 0.128 1 366 327 80 ALA H H 7.767 0.008 1 367 327 80 ALA C C 173.748 0.0 1 368 327 80 ALA CA C 51.772 0.097 1 369 327 80 ALA CB C 22.117 0.052 1 370 327 80 ALA N N 117.749 0.127 1 371 328 81 VAL H H 7.902 0.022 1 372 328 81 VAL C C 173.420 0.064 1 373 328 81 VAL CA C 59.705 0.092 1 374 328 81 VAL CB C 35.623 0.112 1 375 328 81 VAL N N 114.492 0.184 1 376 329 82 VAL H H 8.210 0.006 1 377 329 82 VAL C C 176.800 0.035 1 378 329 82 VAL CA C 61.617 0.099 1 379 329 82 VAL CB C 35.126 . 1 380 329 82 VAL N N 122.182 0.068 1 381 330 83 SER H H 10.236 0.03 1 382 330 83 SER C C 173.524 . 1 383 330 83 SER CA C 59.766 0.069 1 384 330 83 SER CB C 62.242 0.006 1 385 330 83 SER N N 122.040 0.156 1 386 331 84 GLU H H 6.407 0.008 1 387 331 84 GLU C C 175.052 . 1 388 331 84 GLU CA C 53.523 0.061 1 389 331 84 GLU CB C 30.756 0.013 1 390 331 84 GLU N N 119.407 0.08 1 391 332 85 GLU H H 8.213 0.011 1 392 332 85 GLU CA C 55.544 0.031 1 393 332 85 GLU N N 122.277 0.014 1 394 334 87 ILE C C 176.251 0.001 1 395 334 87 ILE CA C 60.776 0.054 1 396 334 87 ILE CB C 37.033 . 1 397 335 88 TYR H H 8.388 0.009 1 398 335 88 TYR C C 176.254 0.014 1 399 335 88 TYR CA C 52.701 0.096 1 400 335 88 TYR CB C 41.410 . 1 401 335 88 TYR N N 120.572 0.101 1 402 336 89 ILE H H 8.708 0.012 1 403 336 89 ILE C C 174.358 0.031 1 404 336 89 ILE CA C 61.865 0.09 1 405 336 89 ILE CB C 40.177 . 1 406 336 89 ILE N N 118.971 0.087 1 407 337 90 VAL H H 8.306 0.011 1 408 337 90 VAL C C 175.947 0.034 1 409 337 90 VAL CA C 60.410 0.089 1 410 337 90 VAL CB C 32.402 . 1 411 337 90 VAL N N 127.394 0.088 1 412 338 91 THR H H 9.088 0.006 1 413 338 91 THR C C 172.918 0.103 1 414 338 91 THR CA C 59.322 0.129 1 415 338 91 THR CB C 73.769 0.115 1 416 338 91 THR N N 118.353 0.125 1 417 339 92 GLU H H 6.706 0.016 1 418 339 92 GLU C C 174.660 0.015 1 419 339 92 GLU CA C 56.007 0.033 1 420 339 92 GLU CB C 28.682 0.182 1 421 339 92 GLU N N 115.940 0.163 1 422 340 93 TYR H H 8.690 0.015 1 423 340 93 TYR C C 174.693 0.023 1 424 340 93 TYR CA C 56.299 0.073 1 425 340 93 TYR CB C 39.078 0.075 1 426 340 93 TYR N N 124.084 0.21 1 427 341 94 MET H H 9.516 0.016 1 428 341 94 MET C C 177.943 0.038 1 429 341 94 MET CA C 51.701 0.103 1 430 341 94 MET CB C 27.639 0.042 1 431 341 94 MET N N 128.988 0.085 1 432 342 95 SER H H 8.514 0.009 1 433 342 95 SER C C 176.071 0.037 1 434 342 95 SER CA C 61.183 0.116 1 435 342 95 SER CB C 62.996 0.071 1 436 342 95 SER N N 120.301 0.122 1 437 343 96 LYS H H 8.129 0.007 1 438 343 96 LYS C C 177.704 0.003 1 439 343 96 LYS CA C 54.803 0.077 1 440 343 96 LYS CB C 30.866 . 1 441 343 96 LYS N N 117.714 0.142 1 442 344 97 GLY H H 6.278 0.007 1 443 344 97 GLY C C 171.594 0.077 1 444 344 97 GLY CA C 43.412 0.077 1 445 344 97 GLY N N 103.913 0.125 1 446 345 98 SER H H 8.472 0.002 1 447 345 98 SER C C 175.869 0.044 1 448 345 98 SER CA C 57.377 0.104 1 449 345 98 SER CB C 64.333 0.1 1 450 345 98 SER N N 115.991 0.105 1 451 346 99 LEU H H 8.864 0.015 1 452 346 99 LEU C C 177.402 0.072 1 453 346 99 LEU CA C 56.775 0.092 1 454 346 99 LEU CB C 39.419 0.13 1 455 346 99 LEU N N 125.773 0.098 1 456 347 100 LEU H H 6.397 0.013 1 457 347 100 LEU C C 176.786 0.043 1 458 347 100 LEU CA C 57.662 0.057 1 459 347 100 LEU CB C 40.082 0.02 1 460 347 100 LEU N N 117.288 0.125 1 461 348 101 ASP H H 6.790 0.005 1 462 348 101 ASP C C 178.814 0.016 1 463 348 101 ASP CA C 56.760 0.065 1 464 348 101 ASP CB C 39.691 0.019 1 465 348 101 ASP N N 115.715 0.088 1 466 349 102 PHE H H 8.077 0.011 1 467 349 102 PHE C C 178.093 0.034 1 468 349 102 PHE CA C 60.832 0.006 1 469 349 102 PHE CB C 39.251 0.054 1 470 349 102 PHE N N 122.758 0.085 1 471 350 103 LEU H H 8.086 0.006 1 472 350 103 LEU C C 176.743 0.047 1 473 350 103 LEU CA C 57.013 0.022 1 474 350 103 LEU CB C 41.535 0.066 1 475 350 103 LEU N N 116.578 0.163 1 476 351 104 LYS H H 6.753 0.01 1 477 351 104 LYS C C 177.669 0.01 1 478 351 104 LYS CA C 56.912 0.078 1 479 351 104 LYS CB C 32.547 0.051 1 480 351 104 LYS N N 112.145 0.087 1 481 352 105 GLY H H 6.854 0.009 1 482 352 105 GLY C C 175.049 0.006 1 483 352 105 GLY CA C 43.955 0.115 1 484 352 105 GLY N N 107.348 0.095 1 485 353 106 GLU H H 8.291 0.004 1 486 353 106 GLU C C 178.246 0.025 1 487 353 106 GLU CA C 58.692 0.131 1 488 353 106 GLU CB C 28.954 0.024 1 489 353 106 GLU N N 118.853 0.1 1 490 354 107 MET H H 8.189 0.011 1 491 354 107 MET C C 179.040 0.026 1 492 354 107 MET CA C 55.989 0.142 1 493 354 107 MET CB C 29.980 0.112 1 494 354 107 MET N N 114.497 0.128 1 495 355 108 GLY H H 7.038 0.01 1 496 355 108 GLY C C 176.450 0.029 1 497 355 108 GLY CA C 46.375 0.102 1 498 355 108 GLY N N 107.163 0.095 1 499 356 109 LYS H H 7.067 0.008 1 500 356 109 LYS C C 177.449 0.036 1 501 356 109 LYS CA C 58.011 0.055 1 502 356 109 LYS CB C 30.790 0.121 1 503 356 109 LYS N N 118.563 0.152 1 504 357 110 TYR H H 6.977 0.012 1 505 357 110 TYR C C 176.195 0.041 1 506 357 110 TYR CA C 57.582 0.071 1 507 357 110 TYR CB C 37.721 0.095 1 508 357 110 TYR N N 116.084 0.13 1 509 358 111 LEU H H 6.845 0.012 1 510 358 111 LEU C C 176.709 0.026 1 511 358 111 LEU CA C 54.983 0.106 1 512 358 111 LEU CB C 41.758 0.048 1 513 358 111 LEU N N 119.202 0.104 1 514 359 112 ARG H H 8.246 0.007 1 515 359 112 ARG C C 173.818 . 1 516 359 112 ARG CA C 52.764 0.038 1 517 359 112 ARG CB C 32.029 0.103 1 518 359 112 ARG N N 121.443 0.09 1 519 360 113 LEU H H 7.655 0.012 1 520 360 113 LEU C C 177.385 . 1 521 360 113 LEU CA C 54.244 0.043 1 522 360 113 LEU CB C 40.882 . 1 523 360 113 LEU N N 124.293 0.198 1 524 361 114 PRO C C 179.754 0.063 1 525 361 114 PRO CA C 66.220 0.066 1 526 361 114 PRO CB C 29.530 . 1 527 362 115 GLN H H 6.879 0.006 1 528 362 115 GLN C C 177.848 0.023 1 529 362 115 GLN CA C 59.466 0.06 1 530 362 115 GLN CB C 28.408 0.11 1 531 362 115 GLN N N 114.885 0.174 1 532 363 116 LEU H H 7.435 0.013 1 533 363 116 LEU C C 179.128 0.016 1 534 363 116 LEU CA C 57.453 0.019 1 535 363 116 LEU CB C 40.346 . 1 536 363 116 LEU N N 119.182 0.149 1 537 364 117 VAL H H 8.531 0.008 1 538 364 117 VAL C C 176.899 0.011 1 539 364 117 VAL CA C 66.442 0.1 1 540 364 117 VAL CB C 30.501 . 1 541 364 117 VAL N N 118.647 0.164 1 542 365 118 ASP H H 7.222 0.008 1 543 365 118 ASP C C 179.027 0.081 1 544 365 118 ASP CA C 57.443 0.072 1 545 365 118 ASP CB C 41.222 . 1 546 365 118 ASP N N 120.594 0.076 1 547 366 119 MET H H 7.847 0.006 1 548 366 119 MET C C 174.356 0.016 1 549 366 119 MET CA C 60.398 0.088 1 550 366 119 MET N N 118.340 0.112 1 551 367 120 ALA H H 7.830 0.005 1 552 367 120 ALA C C 178.958 0.024 1 553 367 120 ALA CA C 55.207 0.002 1 554 367 120 ALA CB C 18.041 . 1 555 367 120 ALA N N 118.247 0.119 1 556 368 121 ALA H H 8.709 0.007 1 557 368 121 ALA C C 180.540 . 1 558 368 121 ALA CA C 55.154 0.06 1 559 368 121 ALA CB C 17.100 0.164 1 560 368 121 ALA N N 121.862 0.088 1 561 369 122 GLN H H 8.007 0.012 1 562 369 122 GLN C C 178.437 . 1 563 369 122 GLN CA C 59.630 . 1 564 369 122 GLN CB C 30.422 . 1 565 369 122 GLN N N 119.760 0.188 1 566 370 123 ILE CA C 60.286 0.035 1 567 371 124 ALA H H 7.905 0.014 1 568 371 124 ALA C C 177.811 0.067 1 569 371 124 ALA CA C 54.989 0.081 1 570 371 124 ALA N N 119.364 0.284 1 571 372 125 SER H H 7.681 0.007 1 572 372 125 SER CA C 60.237 0.08 1 573 372 125 SER CB C 62.488 0.057 1 574 372 125 SER N N 112.823 0.141 1 575 373 126 GLY H H 7.495 0.01 1 576 373 126 GLY CA C 47.067 0.122 1 577 373 126 GLY N N 108.026 0.117 1 578 374 127 MET H H 7.794 0.003 1 579 374 127 MET CA C 53.857 0.086 1 580 374 127 MET CB C 35.504 . 1 581 374 127 MET N N 118.569 0.175 1 582 375 128 ALA H H 8.484 0.007 1 583 375 128 ALA C C 180.511 0.005 1 584 375 128 ALA CA C 54.308 0.138 1 585 375 128 ALA CB C 15.757 0.092 1 586 375 128 ALA N N 124.582 0.125 1 587 376 129 TYR H H 6.891 0.014 1 588 376 129 TYR C C 175.771 0.032 1 589 376 129 TYR CA C 61.008 0.101 1 590 376 129 TYR CB C 36.216 0.108 1 591 376 129 TYR N N 122.338 0.106 1 592 377 130 VAL H H 7.211 0.021 1 593 377 130 VAL CA C 67.407 0.188 1 594 377 130 VAL CB C 30.440 0.052 1 595 377 130 VAL N N 121.449 0.091 1 596 378 131 GLU H H 8.469 0.018 1 597 378 131 GLU CA C 58.714 0.052 1 598 378 131 GLU CB C 30.832 0.06 1 599 378 131 GLU N N 118.500 0.195 1 600 379 132 ARG H H 7.723 0.008 1 601 379 132 ARG C C 177.595 0.042 1 602 379 132 ARG CA C 58.352 0.05 1 603 379 132 ARG CB C 28.897 0.13 1 604 379 132 ARG N N 121.455 0.141 1 605 380 133 MET H H 7.380 0.011 1 606 380 133 MET C C 175.724 0.042 1 607 380 133 MET CA C 53.455 0.077 1 608 380 133 MET CB C 29.725 . 1 609 380 133 MET N N 117.318 0.108 1 610 381 134 ASN H H 7.611 0.012 1 611 381 134 ASN C C 172.855 0.012 1 612 381 134 ASN CA C 54.689 0.04 1 613 381 134 ASN CB C 36.391 . 1 614 381 134 ASN N N 112.990 0.136 1 615 382 135 TYR H H 7.281 0.008 1 616 382 135 TYR CA C 57.015 . 1 617 382 135 TYR N N 116.032 0.043 1 618 384 137 HIS C C 176.304 . 1 619 385 138 ARG H H 9.184 0.004 1 620 385 138 ARG C C 175.167 0.023 1 621 385 138 ARG CA C 59.907 0.1 1 622 385 138 ARG CB C 29.861 . 1 623 385 138 ARG N N 108.300 0.147 1 624 386 139 ASP H H 9.763 0.015 1 625 386 139 ASP CA C 51.835 0.042 1 626 386 139 ASP CB C 40.344 . 1 627 386 139 ASP N N 126.934 0.291 1 628 387 140 LEU H H 8.720 0.009 1 629 387 140 LEU C C 173.936 . 1 630 387 140 LEU CA C 55.918 0.039 1 631 387 140 LEU CB C 41.103 0.096 1 632 387 140 LEU N N 124.416 0.023 1 633 388 141 ARG H H 6.378 0.01 1 634 388 141 ARG C C 176.462 0.028 1 635 388 141 ARG CA C 54.231 0.115 1 636 388 141 ARG CB C 29.276 0.034 1 637 388 141 ARG N N 115.848 0.109 1 638 389 142 ALA H H 10.066 0.014 1 639 389 142 ALA C C 178.741 0.036 1 640 389 142 ALA CA C 56.051 0.037 1 641 389 142 ALA CB C 15.215 . 1 642 389 142 ALA N N 127.037 0.13 1 643 390 143 ALA H H 9.186 0.015 1 644 390 143 ALA C C 177.485 0.032 1 645 390 143 ALA CA C 53.778 0.015 1 646 390 143 ALA CB C 17.469 0.056 1 647 390 143 ALA N N 118.401 0.11 1 648 391 144 ASN H H 7.294 0.005 1 649 391 144 ASN C C 170.982 . 1 650 391 144 ASN CA C 51.745 . 1 651 391 144 ASN CB C 37.623 . 1 652 391 144 ASN N N 113.940 0.171 1 653 392 145 ILE CB C 37.736 . 1 654 393 146 LEU H H 8.019 0.019 1 655 393 146 LEU C C 176.007 0.02 1 656 393 146 LEU CA C 52.057 0.068 1 657 393 146 LEU CB C 44.909 0.088 1 658 393 146 LEU N N 126.498 0.1 1 659 394 147 VAL H H 8.036 0.017 1 660 394 147 VAL C C 175.529 0.009 1 661 394 147 VAL CA C 59.647 0.073 1 662 394 147 VAL CB C 32.262 0.068 1 663 394 147 VAL N N 119.942 0.215 1 664 395 148 GLY H H 8.543 0.004 1 665 395 148 GLY C C 173.106 0.021 1 666 395 148 GLY CA C 42.948 0.126 1 667 395 148 GLY N N 115.923 0.094 1 668 396 149 GLU H H 7.864 0.003 1 669 396 149 GLU C C 177.890 0.036 1 670 396 149 GLU CA C 56.048 0.082 1 671 396 149 GLU CB C 28.786 0.013 1 672 396 149 GLU N N 119.039 0.088 1 673 397 150 ASN H H 8.812 0.002 1 674 397 150 ASN C C 174.062 0.024 1 675 397 150 ASN CA C 54.176 0.065 1 676 397 150 ASN CB C 36.636 0.069 1 677 397 150 ASN N N 117.144 0.089 1 678 398 151 LEU H H 8.074 0.005 1 679 398 151 LEU C C 175.549 0.036 1 680 398 151 LEU CA C 55.377 0.108 1 681 398 151 LEU CB C 37.182 0.039 1 682 398 151 LEU N N 111.360 0.112 1 683 399 152 VAL H H 6.454 0.006 1 684 399 152 VAL C C 175.172 0.028 1 685 399 152 VAL CA C 62.089 0.096 1 686 399 152 VAL CB C 31.405 0.096 1 687 399 152 VAL N N 118.862 0.073 1 688 400 153 CYS H H 7.761 0.006 1 689 400 153 CYS C C 172.536 0.018 1 690 400 153 CYS CA C 57.054 0.063 1 691 400 153 CYS CB C 30.647 0.063 1 692 400 153 CYS N N 123.802 0.066 1 693 401 154 LYS H H 8.179 0.008 1 694 401 154 LYS C C 175.273 0.053 1 695 401 154 LYS CA C 53.581 0.06 1 696 401 154 LYS CB C 37.819 0.105 1 697 401 154 LYS N N 113.870 0.099 1 698 402 155 VAL H H 8.475 0.017 1 699 402 155 VAL C C 173.455 0.027 1 700 402 155 VAL CA C 64.180 0.064 1 701 402 155 VAL CB C 31.235 . 1 702 402 155 VAL N N 122.744 0.222 1 703 403 156 ALA H H 7.373 0.011 1 704 403 156 ALA C C 172.221 . 1 705 403 156 ALA CA C 49.839 . 1 706 403 156 ALA CB C 22.084 . 1 707 403 156 ALA N N 129.916 0.204 1 708 416 169 TYR C C 175.036 . 1 709 417 170 THR H H 7.142 0.008 1 710 417 170 THR C C 171.769 0.019 1 711 417 170 THR CA C 62.544 0.152 1 712 417 170 THR CB C 68.976 . 1 713 417 170 THR N N 118.374 0.093 1 714 418 171 ALA H H 7.770 0.018 1 715 418 171 ALA C C 175.926 . 1 716 418 171 ALA CA C 49.397 0.066 1 717 418 171 ALA N N 128.814 0.149 1 718 421 174 GLY C C 174.248 . 1 719 421 174 GLY CA C 45.098 0.015 1 720 422 175 ALA H H 7.445 0.008 1 721 422 175 ALA C C 177.019 0.015 1 722 422 175 ALA CA C 52.293 0.098 1 723 422 175 ALA CB C 18.802 0.134 1 724 422 175 ALA N N 123.441 0.193 1 725 423 176 LYS H H 7.719 0.011 1 726 423 176 LYS C C 175.238 0.059 1 727 423 176 LYS CA C 55.052 0.009 1 728 423 176 LYS CB C 32.202 . 1 729 423 176 LYS N N 120.374 0.152 1 730 424 177 PHE H H 7.405 0.009 1 731 424 177 PHE C C 174.118 . 1 732 424 177 PHE CA C 55.212 . 1 733 424 177 PHE N N 120.598 0.126 1 734 429 182 THR CB C 70.153 . 1 735 430 183 ALA H H 8.578 0.008 1 736 430 183 ALA CA C 54.903 . 1 737 430 183 ALA N N 121.056 0.241 1 738 431 184 PRO C C 176.915 . 1 739 431 184 PRO CA C 64.941 0.077 1 740 431 184 PRO CB C 30.167 0.04 1 741 432 185 GLU H H 8.748 0.023 1 742 432 185 GLU C C 177.289 0.04 1 743 432 185 GLU CA C 58.369 0.088 1 744 432 185 GLU CB C 24.983 0.104 1 745 432 185 GLU N N 114.880 0.171 1 746 433 186 ALA H H 6.228 0.016 1 747 433 186 ALA C C 177.863 0.052 1 748 433 186 ALA CA C 53.483 0.022 1 749 433 186 ALA CB C 15.933 . 1 750 433 186 ALA N N 126.418 0.105 1 751 434 187 ALA H H 7.290 0.006 1 752 434 187 ALA C C 179.198 0.027 1 753 434 187 ALA CA C 53.818 0.03 1 754 434 187 ALA CB C 18.420 0.018 1 755 434 187 ALA N N 119.861 0.078 1 756 435 188 LEU H H 7.982 0.024 1 757 435 188 LEU C C 178.618 0.012 1 758 435 188 LEU CA C 56.111 0.028 1 759 435 188 LEU CB C 40.942 0.042 1 760 435 188 LEU N N 113.844 0.155 1 761 436 189 TYR H H 6.014 0.008 1 762 436 189 TYR C C 176.511 0.071 1 763 436 189 TYR CA C 55.549 0.155 1 764 436 189 TYR CB C 38.636 0.165 1 765 436 189 TYR N N 112.711 0.139 1 766 437 190 GLY H H 7.028 0.02 1 767 437 190 GLY CA C 45.998 0.089 1 768 437 190 GLY N N 109.072 0.223 1 769 438 191 ARG H H 6.873 0.012 1 770 438 191 ARG CA C 54.473 0.059 1 771 438 191 ARG CB C 27.718 0.034 1 772 438 191 ARG N N 121.779 0.096 1 773 439 192 PHE H H 7.814 0.015 1 774 439 192 PHE C C 176.736 . 1 775 439 192 PHE CA C 57.427 0.054 1 776 439 192 PHE CB C 38.883 . 1 777 439 192 PHE N N 125.088 0.268 1 778 440 193 THR H H 9.180 0.036 1 779 440 193 THR C C 176.325 0.03 1 780 440 193 THR CA C 59.991 0.075 1 781 440 193 THR N N 116.921 0.173 1 782 441 194 ILE H H 9.319 0.009 1 783 441 194 ILE C C 177.499 0.029 1 784 441 194 ILE CA C 61.097 0.014 1 785 441 194 ILE CB C 37.032 . 1 786 441 194 ILE N N 123.307 0.131 1 787 442 195 LYS H H 7.194 0.007 1 788 442 195 LYS C C 182.026 0.063 1 789 442 195 LYS CA C 55.652 0.057 1 790 442 195 LYS CB C 31.407 . 1 791 442 195 LYS N N 114.917 0.138 1 792 443 196 SER H H 8.250 0.005 1 793 443 196 SER C C 178.761 . 1 794 443 196 SER CA C 61.647 0.042 1 795 443 196 SER N N 120.330 0.129 1 796 444 197 ASP H H 7.660 0.004 1 797 444 197 ASP C C 179.391 . 1 798 444 197 ASP CA C 58.120 0.072 1 799 444 197 ASP CB C 39.220 0.05 1 800 444 197 ASP N N 126.995 0.139 1 801 445 198 VAL H H 7.853 0.011 1 802 445 198 VAL C C 178.017 . 1 803 445 198 VAL CA C 67.229 0.044 1 804 445 198 VAL CB C 30.626 . 1 805 445 198 VAL N N 123.196 0.112 1 806 446 199 TRP H H 7.135 0.007 1 807 446 199 TRP C C 179.777 0.069 1 808 446 199 TRP CA C 61.451 0.05 1 809 446 199 TRP CB C 27.878 . 1 810 446 199 TRP N N 121.070 0.189 1 811 447 200 SER H H 8.255 0.005 1 812 447 200 SER C C 176.587 . 1 813 447 200 SER CA C 61.873 0.035 1 814 447 200 SER CB C 63.812 . 1 815 447 200 SER N N 115.311 0.272 1 816 448 201 PHE H H 9.063 0.01 1 817 448 201 PHE C C 176.833 0.003 1 818 448 201 PHE CA C 61.389 0.057 1 819 448 201 PHE CB C 38.600 . 1 820 448 201 PHE N N 123.932 0.13 1 821 449 202 GLY H H 7.877 0.006 1 822 449 202 GLY C C 175.941 . 1 823 449 202 GLY CA C 46.972 0.025 1 824 449 202 GLY N N 107.395 0.126 1 825 450 203 ILE H H 7.718 0.003 1 826 450 203 ILE C C 180.942 . 1 827 450 203 ILE CA C 62.567 . 1 828 450 203 ILE N N 119.583 0.036 1 829 451 204 LEU C C 179.607 0.012 1 830 451 204 LEU CA C 58.000 0.0 1 831 452 205 LEU H H 8.128 0.004 1 832 452 205 LEU C C 180.638 . 1 833 452 205 LEU CA C 58.162 0.017 1 834 452 205 LEU CB C 41.099 . 1 835 452 205 LEU N N 118.854 0.105 1 836 453 206 THR H H 7.629 0.007 1 837 453 206 THR C C 176.141 . 1 838 453 206 THR CA C 65.853 0.112 1 839 453 206 THR CB C 67.877 0.027 1 840 453 206 THR N N 114.227 0.117 1 841 454 207 GLU H H 7.421 0.015 1 842 454 207 GLU C C 178.624 . 1 843 454 207 GLU CA C 60.640 0.05 1 844 454 207 GLU CB C 30.276 . 1 845 454 207 GLU N N 124.670 0.142 1 846 455 208 LEU H H 8.055 0.009 1 847 455 208 LEU C C 178.101 0.069 1 848 455 208 LEU CA C 58.068 0.094 1 849 455 208 LEU N N 116.423 0.212 1 850 456 209 THR H H 7.220 0.008 1 851 456 209 THR C C 175.259 0.011 1 852 456 209 THR CA C 64.046 0.069 1 853 456 209 THR CB C 69.489 0.092 1 854 456 209 THR N N 103.610 0.034 1 855 457 210 THR H H 7.147 0.009 1 856 457 210 THR C C 174.101 0.02 1 857 457 210 THR CA C 61.039 0.156 1 858 457 210 THR CB C 68.957 0.168 1 859 457 210 THR N N 109.222 0.122 1 860 458 211 LYS H H 7.577 0.01 1 861 458 211 LYS C C 175.092 0.019 1 862 458 211 LYS CA C 57.766 0.077 1 863 458 211 LYS CB C 27.879 0.08 1 864 458 211 LYS N N 118.132 0.119 1 865 459 212 GLY H H 8.897 0.012 1 866 459 212 GLY C C 173.653 . 1 867 459 212 GLY CA C 44.944 0.077 1 868 459 212 GLY N N 102.993 0.082 1 869 460 213 ARG H H 7.140 0.005 1 870 460 213 ARG C C 176.469 0.014 1 871 460 213 ARG CA C 55.999 0.119 1 872 460 213 ARG CB C 28.649 0.058 1 873 460 213 ARG N N 122.373 0.111 1 874 461 214 VAL H H 7.834 0.008 1 875 461 214 VAL C C 174.035 . 1 876 461 214 VAL CA C 59.833 0.065 1 877 461 214 VAL CB C 31.479 . 1 878 461 214 VAL N N 127.029 0.102 1 879 462 215 PRO C C 174.416 0.067 1 880 462 215 PRO CA C 61.789 0.062 1 881 462 215 PRO CB C 31.829 0.004 1 882 463 216 TYR H H 7.139 0.016 1 883 463 216 TYR C C 172.635 . 1 884 463 216 TYR CA C 56.994 0.065 1 885 463 216 TYR CB C 36.075 . 1 886 463 216 TYR N N 114.910 0.124 1 887 464 217 PRO C C 176.938 0.008 1 888 464 217 PRO CA C 63.681 . 1 889 464 217 PRO CB C 30.257 . 1 890 465 218 GLY H H 8.401 0.034 1 891 465 218 GLY C C 173.823 0.025 1 892 465 218 GLY CA C 44.770 0.135 1 893 465 218 GLY N N 111.562 0.293 1 894 466 219 MET H H 7.585 0.009 1 895 466 219 MET C C 176.644 0.065 1 896 466 219 MET CA C 54.595 0.082 1 897 466 219 MET CB C 34.152 0.012 1 898 466 219 MET N N 119.442 0.186 1 899 467 220 VAL H H 8.236 0.008 1 900 467 220 VAL CA C 59.860 0.063 1 901 467 220 VAL CB C 31.551 0.005 1 902 467 220 VAL N N 118.151 0.097 1 903 468 221 ASN H H 8.357 0.007 1 904 468 221 ASN CA C 56.574 0.071 1 905 468 221 ASN CB C 37.294 . 1 906 468 221 ASN N N 121.818 0.071 1 907 469 222 ARG H H 8.202 0.012 1 908 469 222 ARG C C 177.022 . 1 909 469 222 ARG CA C 58.278 0.083 1 910 469 222 ARG CB C 28.642 0.02 1 911 469 222 ARG N N 116.213 0.159 1 912 470 223 GLU H H 6.904 0.017 1 913 470 223 GLU C C 177.417 0.002 1 914 470 223 GLU CA C 56.918 0.016 1 915 470 223 GLU CB C 29.920 0.033 1 916 470 223 GLU N N 118.175 0.121 1 917 471 224 VAL H H 7.007 0.011 1 918 471 224 VAL C C 176.819 0.021 1 919 471 224 VAL CA C 66.255 0.038 1 920 471 224 VAL CB C 30.547 0.019 1 921 471 224 VAL N N 118.585 0.187 1 922 472 225 LEU H H 7.511 0.01 1 923 472 225 LEU C C 178.490 0.012 1 924 472 225 LEU CA C 57.769 0.023 1 925 472 225 LEU CB C 40.343 0.004 1 926 472 225 LEU N N 117.605 0.052 1 927 473 226 ASP H H 7.490 0.006 1 928 473 226 ASP C C 178.741 0.004 1 929 473 226 ASP CA C 57.036 0.056 1 930 473 226 ASP CB C 40.638 . 1 931 473 226 ASP N N 117.514 0.106 1 932 474 227 GLN H H 7.607 0.011 1 933 474 227 GLN C C 179.600 0.047 1 934 474 227 GLN CA C 58.642 0.118 1 935 474 227 GLN CB C 25.786 0.072 1 936 474 227 GLN N N 116.058 0.1 1 937 475 228 VAL H H 8.739 0.015 1 938 475 228 VAL C C 181.728 0.003 1 939 475 228 VAL CA C 65.338 0.129 1 940 475 228 VAL CB C 31.011 0.083 1 941 475 228 VAL N N 120.831 0.186 1 942 476 229 GLU H H 8.170 0.014 1 943 476 229 GLU C C 177.644 0.026 1 944 476 229 GLU CA C 59.009 0.106 1 945 476 229 GLU CB C 28.289 0.061 1 946 476 229 GLU N N 123.474 0.126 1 947 477 230 ARG H H 6.971 0.007 1 948 477 230 ARG C C 176.538 0.04 1 949 477 230 ARG CA C 56.358 0.052 1 950 477 230 ARG CB C 29.337 0.055 1 951 477 230 ARG N N 116.481 0.142 1 952 478 231 GLY H H 7.354 0.016 1 953 478 231 GLY C C 174.127 0.012 1 954 478 231 GLY CA C 44.459 0.118 1 955 478 231 GLY N N 106.098 0.129 1 956 479 232 TYR H H 7.990 0.008 1 957 479 232 TYR C C 175.764 0.014 1 958 479 232 TYR CA C 60.122 0.116 1 959 479 232 TYR CB C 38.467 0.113 1 960 479 232 TYR N N 124.002 0.127 1 961 480 233 ARG H H 6.591 0.007 1 962 480 233 ARG C C 174.312 0.017 1 963 480 233 ARG CA C 51.585 0.063 1 964 480 233 ARG CB C 32.335 0.132 1 965 480 233 ARG N N 125.873 0.118 1 966 481 234 MET H H 7.348 0.004 1 967 481 234 MET C C 174.276 . 1 968 481 234 MET CA C 55.089 0.097 1 969 481 234 MET CB C 33.226 . 1 970 481 234 MET N N 119.465 0.124 1 971 482 235 PRO C C 174.547 . 1 972 482 235 PRO CA C 61.169 0.066 1 973 482 235 PRO CB C 31.618 . 1 974 483 236 CYS H H 7.739 0.006 1 975 483 236 CYS C C 173.277 . 1 976 483 236 CYS CA C 57.762 . 1 977 483 236 CYS CB C 26.472 . 1 978 483 236 CYS N N 121.101 0.177 1 979 485 238 PRO C C 177.600 0.013 1 980 485 238 PRO CA C 63.863 0.104 1 981 485 238 PRO CB C 30.758 0.086 1 982 486 239 GLU H H 8.322 0.006 1 983 486 239 GLU C C 174.037 0.042 1 984 486 239 GLU CA C 58.063 0.076 1 985 486 239 GLU CB C 27.518 0.049 1 986 486 239 GLU N N 115.322 0.107 1 987 487 240 CYS H H 7.523 0.012 1 988 487 240 CYS C C 171.933 . 1 989 487 240 CYS CA C 55.370 0.116 1 990 487 240 CYS CB C 28.512 . 1 991 487 240 CYS N N 122.280 0.067 1 992 488 241 PRO C C 178.399 0.016 1 993 488 241 PRO CA C 62.895 0.105 1 994 488 241 PRO CB C 31.303 0.181 1 995 489 242 GLU H H 8.791 0.005 1 996 489 242 GLU C C 178.579 0.06 1 997 489 242 GLU CA C 59.350 0.08 1 998 489 242 GLU CB C 27.871 0.055 1 999 489 242 GLU N N 127.435 0.086 1 1000 490 243 SER H H 8.659 0.012 1 1001 490 243 SER C C 177.696 0.013 1 1002 490 243 SER CA C 60.348 0.103 1 1003 490 243 SER CB C 61.419 . 1 1004 490 243 SER N N 113.265 0.281 1 1005 491 244 LEU H H 7.106 0.007 1 1006 491 244 LEU C C 178.464 0.021 1 1007 491 244 LEU CA C 56.075 0.047 1 1008 491 244 LEU CB C 40.831 0.017 1 1009 491 244 LEU N N 123.148 0.19 1 1010 492 245 HIS H H 7.224 0.007 1 1011 492 245 HIS C C 177.144 0.042 1 1012 492 245 HIS CA C 59.104 0.008 1 1013 492 245 HIS CB C 30.678 0.081 1 1014 492 245 HIS N N 120.648 0.129 1 1015 493 246 ASP H H 8.741 0.008 1 1016 493 246 ASP C C 178.181 0.022 1 1017 493 246 ASP CA C 57.218 0.047 1 1018 493 246 ASP CB C 39.545 . 1 1019 493 246 ASP N N 121.104 0.304 1 1020 494 247 LEU H H 6.438 0.006 1 1021 494 247 LEU C C 179.325 0.075 1 1022 494 247 LEU CA C 57.381 0.001 1 1023 494 247 LEU CB C 40.586 . 1 1024 494 247 LEU N N 120.187 0.147 1 1025 495 248 MET H H 7.090 0.007 1 1026 495 248 MET C C 175.832 . 1 1027 495 248 MET CA C 59.875 0.022 1 1028 495 248 MET N N 118.285 0.131 1 1029 496 249 CYS H H 7.294 0.019 1 1030 496 249 CYS C C 178.171 . 1 1031 496 249 CYS CA C 63.213 0.059 1 1032 496 249 CYS N N 112.419 0.02 1 1033 497 250 GLN H H 7.226 0.007 1 1034 497 250 GLN C C 178.258 0.001 1 1035 497 250 GLN CA C 58.789 0.01 1 1036 497 250 GLN N N 121.037 0.129 1 1037 498 251 CYS H H 6.638 0.009 1 1038 498 251 CYS CA C 62.671 0.036 1 1039 498 251 CYS N N 116.160 0.26 1 1040 499 252 TRP H H 6.205 0.005 1 1041 499 252 TRP C C 176.212 0.01 1 1042 499 252 TRP CA C 51.824 0.003 1 1043 499 252 TRP N N 111.708 0.157 1 1044 500 253 ARG H H 6.505 0.004 1 1045 500 253 ARG C C 177.585 0.02 1 1046 500 253 ARG CA C 56.355 0.042 1 1047 500 253 ARG CB C 29.358 . 1 1048 500 253 ARG N N 119.412 0.229 1 1049 501 254 LYS H H 8.664 0.015 1 1050 501 254 LYS C C 176.673 0.087 1 1051 501 254 LYS CA C 59.956 0.059 1 1052 501 254 LYS CB C 31.681 0.125 1 1053 501 254 LYS N N 123.996 0.104 1 1054 502 255 ASP H H 8.001 0.007 1 1055 502 255 ASP C C 175.196 . 1 1056 502 255 ASP CA C 50.652 . 1 1057 502 255 ASP CB C 40.221 . 1 1058 502 255 ASP N N 118.774 0.09 1 1059 503 256 PRO C C 178.436 . 1 1060 503 256 PRO CA C 64.418 0.162 1 1061 503 256 PRO CB C 31.934 0.044 1 1062 504 257 GLU H H 7.974 0.02 1 1063 504 257 GLU C C 177.924 0.008 1 1064 504 257 GLU CA C 57.494 0.134 1 1065 504 257 GLU CB C 28.006 0.085 1 1066 504 257 GLU N N 111.896 0.076 1 1067 505 258 GLU H H 7.399 0.011 1 1068 505 258 GLU C C 176.912 0.013 1 1069 505 258 GLU CA C 55.506 0.045 1 1070 505 258 GLU CB C 29.747 0.009 1 1071 505 258 GLU N N 115.632 0.072 1 1072 506 259 ARG H H 7.049 0.026 1 1073 506 259 ARG C C 174.295 . 1 1074 506 259 ARG CA C 54.203 0.07 1 1075 506 259 ARG CB C 28.716 . 1 1076 506 259 ARG N N 120.761 0.092 1 1077 507 260 PRO C C 173.792 0.005 1 1078 507 260 PRO CA C 61.561 0.078 1 1079 507 260 PRO CB C 32.344 . 1 1080 508 261 THR H H 6.992 0.007 1 1081 508 261 THR C C 176.754 0.015 1 1082 508 261 THR CA C 58.764 0.134 1 1083 508 261 THR CB C 69.986 . 1 1084 508 261 THR N N 104.442 0.114 1 1085 509 262 PHE H H 10.571 0.029 1 1086 509 262 PHE C C 178.618 0.016 1 1087 509 262 PHE CA C 63.258 0.088 1 1088 509 262 PHE CB C 36.166 0.168 1 1089 509 262 PHE N N 121.242 0.086 1 1090 510 263 GLU H H 8.053 0.006 1 1091 510 263 GLU C C 178.714 0.026 1 1092 510 263 GLU CA C 59.527 0.084 1 1093 510 263 GLU CB C 28.735 0.15 1 1094 510 263 GLU N N 120.629 0.101 1 1095 511 264 TYR H H 7.883 0.006 1 1096 511 264 TYR C C 177.637 0.029 1 1097 511 264 TYR CA C 60.949 0.128 1 1098 511 264 TYR CB C 37.106 0.005 1 1099 511 264 TYR N N 121.903 0.044 1 1100 512 265 LEU H H 8.003 0.014 1 1101 512 265 LEU C C 177.900 0.018 1 1102 512 265 LEU CA C 57.890 0.022 1 1103 512 265 LEU CB C 40.137 . 1 1104 512 265 LEU N N 119.997 0.172 1 1105 513 266 GLN H H 8.478 0.007 1 1106 513 266 GLN C C 176.904 0.018 1 1107 513 266 GLN CA C 59.805 0.124 1 1108 513 266 GLN CB C 26.379 0.146 1 1109 513 266 GLN N N 117.718 0.227 1 1110 514 267 ALA H H 6.897 0.009 1 1111 514 267 ALA C C 179.583 0.001 1 1112 514 267 ALA CA C 54.596 0.049 1 1113 514 267 ALA CB C 17.252 0.037 1 1114 514 267 ALA N N 120.421 0.088 1 1115 515 268 PHE H H 8.259 0.009 1 1116 515 268 PHE C C 178.872 0.046 1 1117 515 268 PHE CA C 60.366 0.037 1 1118 515 268 PHE CB C 38.732 . 1 1119 515 268 PHE N N 118.643 0.134 1 1120 516 269 LEU H H 7.911 0.008 1 1121 516 269 LEU C C 179.012 0.004 1 1122 516 269 LEU CA C 57.042 0.123 1 1123 516 269 LEU N N 117.824 0.228 1 1124 517 270 GLU H H 8.274 0.004 1 1125 517 270 GLU C C 178.489 0.004 1 1126 517 270 GLU CA C 59.222 0.064 1 1127 517 270 GLU CB C 28.328 0.062 1 1128 517 270 GLU N N 119.633 0.098 1 1129 518 271 ASP H H 7.101 0.004 1 1130 518 271 ASP C C 177.169 0.017 1 1131 518 271 ASP CA C 53.293 0.161 1 1132 518 271 ASP CB C 40.074 0.16 1 1133 518 271 ASP N N 116.297 0.139 1 1134 519 272 TYR H H 6.773 0.013 1 1135 519 272 TYR C C 176.778 0.062 1 1136 519 272 TYR CA C 62.518 0.119 1 1137 519 272 TYR CB C 39.491 0.076 1 1138 519 272 TYR N N 122.862 0.09 1 1139 520 273 PHE H H 8.330 0.011 1 1140 520 273 PHE C C 174.449 0.029 1 1141 520 273 PHE CA C 59.850 0.137 1 1142 520 273 PHE CB C 37.239 0.11 1 1143 520 273 PHE N N 114.542 0.1 1 1144 521 274 THR H H 7.316 0.009 1 1145 521 274 THR C C 175.446 0.05 1 1146 521 274 THR CA C 63.462 0.04 1 1147 521 274 THR CB C 68.577 0.151 1 1148 521 274 THR N N 112.808 0.091 1 1149 522 275 SER H H 7.815 0.008 1 1150 522 275 SER C C 174.494 0.094 1 1151 522 275 SER CA C 59.528 0.062 1 1152 522 275 SER CB C 63.421 0.185 1 1153 522 275 SER N N 114.594 0.147 1 1154 523 276 THR H H 6.765 0.024 1 1155 523 276 THR C C 173.677 0.034 1 1156 523 276 THR CA C 64.879 0.097 1 1157 523 276 THR N N 117.672 0.223 1 1158 524 277 GLU H H 7.404 0.01 1 1159 524 277 GLU C C 173.518 . 1 1160 524 277 GLU CA C 52.282 . 1 1161 524 277 GLU N N 118.768 0.14 1 1162 525 278 PRO C C 177.816 0.016 1 1163 525 278 PRO CA C 63.544 0.067 1 1164 525 278 PRO CB C 30.930 0.007 1 1165 526 279 GLN H H 8.120 0.004 1 1166 526 279 GLN C C 175.453 0.011 1 1167 526 279 GLN CA C 54.572 0.07 1 1168 526 279 GLN CB C 27.359 0.118 1 1169 526 279 GLN N N 118.552 0.091 1 1170 527 280 TYR H H 7.318 0.011 1 1171 527 280 TYR C C 174.874 0.022 1 1172 527 280 TYR CA C 59.220 0.055 1 1173 527 280 TYR CB C 38.271 0.078 1 1174 527 280 TYR N N 122.137 0.081 1 1175 528 281 GLN H H 7.377 0.006 1 1176 528 281 GLN C C 172.149 . 1 1177 528 281 GLN CA C 51.777 . 1 1178 528 281 GLN CB C 29.608 . 1 1179 528 281 GLN N N 127.026 0.172 1 1180 529 282 PRO C C 177.361 0.037 1 1181 529 282 PRO CA C 62.794 0.092 1 1182 529 282 PRO CB C 31.714 . 1 1183 530 283 GLY H H 8.616 0.025 1 1184 530 283 GLY C C 174.194 0.011 1 1185 530 283 GLY CA C 43.885 0.06 1 1186 530 283 GLY N N 112.713 0.238 1 1187 531 284 GLU H H 8.862 0.015 1 1188 531 284 GLU C C 176.821 . 1 1189 531 284 GLU N N 123.720 0.205 1 1190 532 285 ASN C C 173.585 0.014 1 1191 532 285 ASN CA C 53.629 0.068 1 1192 532 285 ASN CB C 40.040 . 1 1193 533 286 LEU H H 7.555 0.009 1 1194 533 286 LEU C C 181.329 . 1 1195 533 286 LEU CA C 55.720 0.039 1 1196 533 286 LEU CB C 44.324 . 1 1197 533 286 LEU N N 124.996 0.128 1 stop_ save_