data_30456 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Trigger Factor dimer ; _BMRB_accession_number 30456 _BMRB_flat_file_name bmr30456.str _Entry_type original _Submission_date 2018-04-22 _Accession_date 2018-04-22 _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 Saio T. . . 2 Kawagoe S. . . 3 Ishimori K. . . 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" 615 "13C chemical shifts" 280 "15N chemical shifts" 331 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-21 update BMRB 'update entry citation' 2018-06-07 original author 'original release' stop_ _Original_release_date 2018-04-26 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Oligomerization of a molecular chaperone modulates its activity. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29714686 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saio T. . . 2 Kawagoe S. . . 3 Ishimori K. . . 4 Kalodimos C. G. . stop_ _Journal_abbreviation Elife _Journal_name_full eLife _Journal_volume 7 _Journal_issue . _Journal_ISSN 2050-084X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e35731 _Page_last e35731 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Trigger factor (E.C.5.2.1.8)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $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 49696.199 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 443 _Mol_residue_sequence ; MNHKVHHHHHHMQVSVETTQ GLGRRVTITIAADSIETAVK SELVNVAKKVRIDGFRKGKV PMNIVAQRYGASVRQDVLGD LMSRNFIDAIIKEKINPAGA PTYVPGEYKLGEDFTYSVEF EVYPEVELQGLEAIEVEKPI VEVTDADVDGMLDTLRKQQA TWKEKDGAVEAEDRVTIDFT GSVDGEEFEGGKASDFVLAM GQGRMIPGFEDGIKGHKAGE EFTIDVTFPEEYHAENLKGK AAKFAINLKKVEERELPELT AEFIKRFGVEDGSVEGLRAE VRKNMERELKSAIRNRVKSQ AIEGLVKANDIDVPAALIDS EIDVLRRQAAQRFGGNEKQA LELPRELFEEQAKRRVVVGL LLGEVIRTNELKADEERVKG LIEEMASAYEDPKEVIEFYS KNKELMDNMRNVALEEQAVE AVLAKAKVTEKETTFNELMN QQA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -10 MET 2 -9 ASN 3 -8 HIS 4 -7 LYS 5 -6 VAL 6 -5 HIS 7 -4 HIS 8 -3 HIS 9 -2 HIS 10 -1 HIS 11 0 HIS 12 1 MET 13 2 GLN 14 3 VAL 15 4 SER 16 5 VAL 17 6 GLU 18 7 THR 19 8 THR 20 9 GLN 21 10 GLY 22 11 LEU 23 12 GLY 24 13 ARG 25 14 ARG 26 15 VAL 27 16 THR 28 17 ILE 29 18 THR 30 19 ILE 31 20 ALA 32 21 ALA 33 22 ASP 34 23 SER 35 24 ILE 36 25 GLU 37 26 THR 38 27 ALA 39 28 VAL 40 29 LYS 41 30 SER 42 31 GLU 43 32 LEU 44 33 VAL 45 34 ASN 46 35 VAL 47 36 ALA 48 37 LYS 49 38 LYS 50 39 VAL 51 40 ARG 52 41 ILE 53 42 ASP 54 43 GLY 55 44 PHE 56 45 ARG 57 46 LYS 58 47 GLY 59 48 LYS 60 49 VAL 61 50 PRO 62 51 MET 63 52 ASN 64 53 ILE 65 54 VAL 66 55 ALA 67 56 GLN 68 57 ARG 69 58 TYR 70 59 GLY 71 60 ALA 72 61 SER 73 62 VAL 74 63 ARG 75 64 GLN 76 65 ASP 77 66 VAL 78 67 LEU 79 68 GLY 80 69 ASP 81 70 LEU 82 71 MET 83 72 SER 84 73 ARG 85 74 ASN 86 75 PHE 87 76 ILE 88 77 ASP 89 78 ALA 90 79 ILE 91 80 ILE 92 81 LYS 93 82 GLU 94 83 LYS 95 84 ILE 96 85 ASN 97 86 PRO 98 87 ALA 99 88 GLY 100 89 ALA 101 90 PRO 102 91 THR 103 92 TYR 104 93 VAL 105 94 PRO 106 95 GLY 107 96 GLU 108 97 TYR 109 98 LYS 110 99 LEU 111 100 GLY 112 101 GLU 113 102 ASP 114 103 PHE 115 104 THR 116 105 TYR 117 106 SER 118 107 VAL 119 108 GLU 120 109 PHE 121 110 GLU 122 111 VAL 123 112 TYR 124 113 PRO 125 114 GLU 126 115 VAL 127 116 GLU 128 117 LEU 129 118 GLN 130 119 GLY 131 120 LEU 132 121 GLU 133 122 ALA 134 123 ILE 135 124 GLU 136 125 VAL 137 126 GLU 138 127 LYS 139 128 PRO 140 129 ILE 141 130 VAL 142 131 GLU 143 132 VAL 144 133 THR 145 134 ASP 146 135 ALA 147 136 ASP 148 137 VAL 149 138 ASP 150 139 GLY 151 140 MET 152 141 LEU 153 142 ASP 154 143 THR 155 144 LEU 156 145 ARG 157 146 LYS 158 147 GLN 159 148 GLN 160 149 ALA 161 150 THR 162 151 TRP 163 152 LYS 164 153 GLU 165 154 LYS 166 155 ASP 167 156 GLY 168 157 ALA 169 158 VAL 170 159 GLU 171 160 ALA 172 161 GLU 173 162 ASP 174 163 ARG 175 164 VAL 176 165 THR 177 166 ILE 178 167 ASP 179 168 PHE 180 169 THR 181 170 GLY 182 171 SER 183 172 VAL 184 173 ASP 185 174 GLY 186 175 GLU 187 176 GLU 188 177 PHE 189 178 GLU 190 179 GLY 191 180 GLY 192 181 LYS 193 182 ALA 194 183 SER 195 184 ASP 196 185 PHE 197 186 VAL 198 187 LEU 199 188 ALA 200 189 MET 201 190 GLY 202 191 GLN 203 192 GLY 204 193 ARG 205 194 MET 206 195 ILE 207 196 PRO 208 197 GLY 209 198 PHE 210 199 GLU 211 200 ASP 212 201 GLY 213 202 ILE 214 203 LYS 215 204 GLY 216 205 HIS 217 206 LYS 218 207 ALA 219 208 GLY 220 209 GLU 221 210 GLU 222 211 PHE 223 212 THR 224 213 ILE 225 214 ASP 226 215 VAL 227 216 THR 228 217 PHE 229 218 PRO 230 219 GLU 231 220 GLU 232 221 TYR 233 222 HIS 234 223 ALA 235 224 GLU 236 225 ASN 237 226 LEU 238 227 LYS 239 228 GLY 240 229 LYS 241 230 ALA 242 231 ALA 243 232 LYS 244 233 PHE 245 234 ALA 246 235 ILE 247 236 ASN 248 237 LEU 249 238 LYS 250 239 LYS 251 240 VAL 252 241 GLU 253 242 GLU 254 243 ARG 255 244 GLU 256 245 LEU 257 246 PRO 258 247 GLU 259 248 LEU 260 249 THR 261 250 ALA 262 251 GLU 263 252 PHE 264 253 ILE 265 254 LYS 266 255 ARG 267 256 PHE 268 257 GLY 269 258 VAL 270 259 GLU 271 260 ASP 272 261 GLY 273 262 SER 274 263 VAL 275 264 GLU 276 265 GLY 277 266 LEU 278 267 ARG 279 268 ALA 280 269 GLU 281 270 VAL 282 271 ARG 283 272 LYS 284 273 ASN 285 274 MET 286 275 GLU 287 276 ARG 288 277 GLU 289 278 LEU 290 279 LYS 291 280 SER 292 281 ALA 293 282 ILE 294 283 ARG 295 284 ASN 296 285 ARG 297 286 VAL 298 287 LYS 299 288 SER 300 289 GLN 301 290 ALA 302 291 ILE 303 292 GLU 304 293 GLY 305 294 LEU 306 295 VAL 307 296 LYS 308 297 ALA 309 298 ASN 310 299 ASP 311 300 ILE 312 301 ASP 313 302 VAL 314 303 PRO 315 304 ALA 316 305 ALA 317 306 LEU 318 307 ILE 319 308 ASP 320 309 SER 321 310 GLU 322 311 ILE 323 312 ASP 324 313 VAL 325 314 LEU 326 315 ARG 327 316 ARG 328 317 GLN 329 318 ALA 330 319 ALA 331 320 GLN 332 321 ARG 333 322 PHE 334 323 GLY 335 324 GLY 336 325 ASN 337 326 GLU 338 327 LYS 339 328 GLN 340 329 ALA 341 330 LEU 342 331 GLU 343 332 LEU 344 333 PRO 345 334 ARG 346 335 GLU 347 336 LEU 348 337 PHE 349 338 GLU 350 339 GLU 351 340 GLN 352 341 ALA 353 342 LYS 354 343 ARG 355 344 ARG 356 345 VAL 357 346 VAL 358 347 VAL 359 348 GLY 360 349 LEU 361 350 LEU 362 351 LEU 363 352 GLY 364 353 GLU 365 354 VAL 366 355 ILE 367 356 ARG 368 357 THR 369 358 ASN 370 359 GLU 371 360 LEU 372 361 LYS 373 362 ALA 374 363 ASP 375 364 GLU 376 365 GLU 377 366 ARG 378 367 VAL 379 368 LYS 380 369 GLY 381 370 LEU 382 371 ILE 383 372 GLU 384 373 GLU 385 374 MET 386 375 ALA 387 376 SER 388 377 ALA 389 378 TYR 390 379 GLU 391 380 ASP 392 381 PRO 393 382 LYS 394 383 GLU 395 384 VAL 396 385 ILE 397 386 GLU 398 387 PHE 399 388 TYR 400 389 SER 401 390 LYS 402 391 ASN 403 392 LYS 404 393 GLU 405 394 LEU 406 395 MET 407 396 ASP 408 397 ASN 409 398 MET 410 399 ARG 411 400 ASN 412 401 VAL 413 402 ALA 414 403 LEU 415 404 GLU 416 405 GLU 417 406 GLN 418 407 ALA 419 408 VAL 420 409 GLU 421 410 ALA 422 411 VAL 423 412 LEU 424 413 ALA 425 414 LYS 426 415 ALA 427 416 LYS 428 417 VAL 429 418 THR 430 419 GLU 431 420 LYS 432 421 GLU 433 422 THR 434 423 THR 435 424 PHE 436 425 ASN 437 426 GLU 438 427 LEU 439 428 MET 440 429 ASN 441 430 GLN 442 431 GLN 443 432 ALA 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 'E. coli' 83334 Bacteria . Escherichia coli 'tig, Z0541, ECs0490' 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 ; 2.2 mM [U-2H; Ala-13CH3; Met-13CH3; Ile-d1-13CH3; Leu/Val-13CH3/13CH3; Phe-13C15N; Tyr-13C15N] Trigger Factor, 93% H2O/7% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.2 mM '[U-2H; Ala-13CH3; Met-13CH3; Ile-d1-13CH3; Leu/Val-13CH3/13CH3; Phe-13C15N; Tyr-13C15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.6 mM [U-2H; Ala-13CH3; Met-13CH3; Ile-d1-13CH3] Trigger Factor, 0.6 mM [Leu/Val-13CH3/13CH3; Phe-13C15N; Tyr-13C15N] TF, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM '[Leu/Val-13CH3/13CH3; Phe-13C15N; Tyr-13C15N]' $entity_1 0.6 mM '[U-2H; Ala-13CH3; Met-13CH3; Ile-d1-13CH3]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 0.3 mM [U-2H; Ala-13CH3; Met-13CH3; Ile-d1-13CH3; Leu/Val-13CH3/13CH3; Phe-13C15N; Tyr-13C15N] RBD, 0.3 mM [U-2H; Ala-13CH3; Met-13CH3; Ile-d1-13CH3; Leu/Val-13CH3/13CH3] PPD-SBD, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM '[U-2H; Ala-13CH3; Met-13CH3; Ile-d1-13CH3; Leu/Val-13CH3/13CH3; Phe-13C15N; Tyr-13C15N]' $entity_1 0.3 mM '[U-2H; Ala-13CH3; Met-13CH3; Ile-d1-13CH3; Leu/Val-13CH3/13CH3]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 0.3 mM [U-2H; Ala-13CH3; Met-13CH3; Ile-d1-13CH3; Leu/Val-13CH3/13CH3; Phe-13C15N; Tyr-13C15N] RBD, 93% H2O/7% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM '[U-2H; Ala-13CH3; Met-13CH3; Ile-d1-13CH3; Leu/Val-13CH3/13CH3; Phe-13C15N; Tyr-13C15N]' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '0.8 mM [U-99% 13C; U-99% 15N] PPD, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM [U-2H; Ala-13CH3; Met-13CH3; Ile-d1-13CH3; Leu/Val-13CH3/13CH3; Phe-13C15N; Tyr-13C15N] SBD, 93% H2O/7% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-2H; Ala-13CH3; Met-13CH3; Ile-d1-13CH3; Leu/Val-13CH3/13CH3; Phe-13C15N; Tyr-13C15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name OLIVIA _Version . loop_ _Vendor _Address _Electronic_address 'Masashi Yokochi' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 800 _Details . save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_(1H)-13C_HMQC-NOESY-1H-13C_HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H)-13C HMQC-NOESY-1H-13C HMQC' _Sample_label $sample_1 save_ save_3D_(1H)-13C_HMQC-NOESY-1H-13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H)-13C HMQC-NOESY-1H-13C HMQC' _Sample_label $sample_1 save_ save_3D_(1H)-13C_HMQC-NOESY-1H-13C_HMQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H)-13C HMQC-NOESY-1H-13C HMQC' _Sample_label $sample_1 save_ save_3D-SOFAST-(1H)-13C_HMQC-NOESY-1H-13C_HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-SOFAST-(1H)-13C HMQC-NOESY-1H-13C HMQC' _Sample_label $sample_2 save_ save_13C-edited_SOFAST-NOESY-HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited SOFAST-NOESY-HMQC' _Sample_label $sample_2 save_ save_3D_(1H)-13C_HMQC-NOESY-1H-13C_HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H)-13C HMQC-NOESY-1H-13C HMQC' _Sample_label $sample_3 save_ save_3D-SOFAST-(1H)-13C_HMQC-NOESY-1H-13C_HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-SOFAST-(1H)-13C HMQC-NOESY-1H-13C HMQC' _Sample_label $sample_3 save_ save_13C-edited_SOFAST-NOESY-HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited SOFAST-NOESY-HMQC' _Sample_label $sample_3 save_ save_3D_(1H)-13C_HMQC-NOESY-1H-13C_HMQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H)-13C HMQC-NOESY-1H-13C HMQC' _Sample_label $sample_6 save_ save_3D_(1H)-15N_HMQC-NOESY-1H-13C_HMQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H)-15N HMQC-NOESY-1H-13C HMQC' _Sample_label $sample_6 save_ save_3D_(1H)-13C_HMQC-NOESY-1H-15N_HMQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H)-13C HMQC-NOESY-1H-15N HMQC' _Sample_label $sample_6 save_ save_13C-edited_NOESY-HMQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY-HMQC' _Sample_label $sample_6 save_ save_15N-edited_NOESY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY-HSQC' _Sample_label $sample_6 save_ save_13C-edited_NOESY-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY-HSQC' _Sample_label $sample_5 save_ save_15N-edited_NOESY-HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY-HSQC' _Sample_label $sample_5 save_ save_3D_(1H)-13C_HMQC-NOESY-1H-13C_HMQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H)-13C HMQC-NOESY-1H-13C HMQC' _Sample_label $sample_4 save_ save_13C-edited_NOESY-HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY-HSQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HMQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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 7.0 . pH pressure 1 . atm temperature 295 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 283 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 308 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 . pD pressure 1 . atm temperature 295 . 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 . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 '3D (1H)-13C HMQC-NOESY-1H-13C HMQC' '3D-SOFAST-(1H)-13C HMQC-NOESY-1H-13C HMQC' '13C-edited SOFAST-NOESY-HMQC' '3D (1H)-15N HMQC-NOESY-1H-13C HMQC' '3D (1H)-13C HMQC-NOESY-1H-15N HMQC' '13C-edited NOESY-HMQC' '15N-edited NOESY-HSQC' '13C-edited NOESY-HSQC' '2D 1H-13C HMQC' '2D 1H-15N HSQC' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_6 $sample_5 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 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 1 12 MET HE H 2.084 . 1 2 1 12 MET CE C 17.287 . 1 3 3 14 VAL H H 8.315 . 1 4 3 14 VAL HG1 H 0.896 . 1 5 3 14 VAL HG2 H 0.787 . 1 6 3 14 VAL CG1 C 21.527 . 1 7 3 14 VAL CG2 C 21.168 . 1 8 3 14 VAL N N 123.336 . 1 9 5 16 VAL H H 8.775 . 1 10 5 16 VAL HG1 H 0.841 . 1 11 5 16 VAL HG2 H 0.863 . 1 12 5 16 VAL CG1 C 20.652 . 1 13 5 16 VAL CG2 C 20.557 . 1 14 5 16 VAL N N 126.245 . 1 15 6 17 GLU H H 8.811 . 1 16 6 17 GLU N N 126.511 . 1 17 7 18 THR H H 8.735 . 1 18 7 18 THR N N 119.657 . 1 19 8 19 THR H H 7.671 . 1 20 8 19 THR N N 118.468 . 1 21 9 20 GLN H H 8.181 . 1 22 9 20 GLN N N 120.565 . 1 23 11 22 LEU HD1 H 0.753 . 1 24 11 22 LEU HD2 H 0.922 . 1 25 11 22 LEU CD1 C 21.350 . 1 26 11 22 LEU CD2 C 25.698 . 1 27 13 24 ARG H H 8.842 . 1 28 13 24 ARG N N 125.145 . 1 29 14 25 ARG H H 8.620 . 1 30 14 25 ARG N N 121.189 . 1 31 15 26 VAL H H 9.243 . 1 32 15 26 VAL HG1 H 1.080 . 1 33 15 26 VAL HG2 H 0.998 . 1 34 15 26 VAL CG1 C 22.379 . 1 35 15 26 VAL CG2 C 21.287 . 1 36 15 26 VAL N N 127.353 . 1 37 16 27 THR H H 8.954 . 1 38 16 27 THR N N 125.525 . 1 39 17 28 ILE HD1 H 0.809 . 1 40 17 28 ILE CD1 C 13.700 . 1 41 18 29 THR H H 8.352 . 1 42 18 29 THR N N 122.369 . 1 43 19 30 ILE HD1 H 1.080 . 1 44 19 30 ILE CD1 C 14.116 . 1 45 20 31 ALA HB H 1.497 . 1 46 20 31 ALA CB C 19.552 . 1 47 21 32 ALA H H 9.387 . 1 48 21 32 ALA HB H 1.363 . 1 49 21 32 ALA CB C 18.628 . 1 50 21 32 ALA N N 126.458 . 1 51 22 33 ASP H H 8.954 . 1 52 22 33 ASP N N 116.473 . 1 53 23 34 SER H H 7.537 . 1 54 23 34 SER N N 117.207 . 1 55 24 35 ILE HD1 H 0.925 . 1 56 24 35 ILE CD1 C 14.587 . 1 57 27 38 ALA HB H 1.528 . 1 58 27 38 ALA CB C 18.708 . 1 59 28 39 VAL H H 8.585 . 1 60 28 39 VAL HG1 H 0.860 . 1 61 28 39 VAL HG2 H 0.843 . 1 62 28 39 VAL CG1 C 23.257 . 1 63 28 39 VAL CG2 C 20.831 . 1 64 28 39 VAL N N 120.992 . 1 65 29 40 LYS H H 8.114 . 1 66 29 40 LYS N N 119.750 . 1 67 30 41 SER H H 7.781 . 1 68 30 41 SER N N 113.136 . 1 69 31 42 GLU H H 7.826 . 1 70 31 42 GLU N N 122.889 . 1 71 32 43 LEU H H 8.627 . 1 72 32 43 LEU HD1 H 0.769 . 1 73 32 43 LEU HD2 H 0.762 . 1 74 32 43 LEU CD1 C 26.065 . 1 75 32 43 LEU CD2 C 23.595 . 1 76 32 43 LEU N N 121.626 . 1 77 33 44 VAL H H 7.671 . 1 78 33 44 VAL HG1 H 1.093 . 1 79 33 44 VAL HG2 H 0.927 . 1 80 33 44 VAL CG1 C 22.630 . 1 81 33 44 VAL CG2 C 21.038 . 1 82 33 44 VAL N N 119.429 . 1 83 35 46 VAL H H 8.400 . 1 84 35 46 VAL HG1 H -0.003 . 1 85 35 46 VAL HG2 H 0.871 . 1 86 35 46 VAL CG1 C 21.051 . 1 87 35 46 VAL CG2 C 22.707 . 1 88 35 46 VAL N N 122.335 . 1 89 36 47 ALA H H 8.238 . 1 90 36 47 ALA HB H 1.446 . 1 91 36 47 ALA CB C 18.659 . 1 92 36 47 ALA N N 121.215 . 1 93 38 49 LYS H H 7.596 . 1 94 38 49 LYS N N 116.107 . 1 95 39 50 VAL H H 7.394 . 1 96 39 50 VAL HG1 H 0.812 . 1 97 39 50 VAL HG2 H 0.771 . 1 98 39 50 VAL CG1 C 20.114 . 1 99 39 50 VAL CG2 C 21.133 . 1 100 39 50 VAL N N 117.618 . 1 101 40 51 ARG H H 8.364 . 1 102 40 51 ARG N N 125.115 . 1 103 41 52 ILE H H 8.050 . 1 104 41 52 ILE HD1 H 0.768 . 1 105 41 52 ILE CD1 C 13.493 . 1 106 41 52 ILE N N 125.260 . 1 107 42 53 ASP H H 8.570 . 1 108 42 53 ASP N N 125.749 . 1 109 43 54 GLY H H 8.391 . 1 110 43 54 GLY N N 109.988 . 1 111 45 56 ARG H H 8.673 . 1 112 45 56 ARG N N 123.002 . 1 113 48 59 LYS H H 8.064 . 1 114 48 59 LYS N N 120.084 . 1 115 49 60 VAL H H 8.035 . 1 116 49 60 VAL HG1 H 0.827 . 1 117 49 60 VAL HG2 H 0.671 . 1 118 49 60 VAL CG1 C 22.075 . 1 119 49 60 VAL CG2 C 21.208 . 1 120 49 60 VAL N N 124.776 . 1 121 51 62 MET HE H 1.963 . 1 122 51 62 MET CE C 16.180 . 1 123 52 63 ASN H H 8.706 . 1 124 52 63 ASN N N 123.398 . 1 125 53 64 ILE H H 7.285 . 1 126 53 64 ILE HD1 H 0.812 . 1 127 53 64 ILE CD1 C 11.268 . 1 128 53 64 ILE N N 122.327 . 1 129 54 65 VAL H H 7.526 . 1 130 54 65 VAL HG1 H 0.849 . 1 131 54 65 VAL HG2 H 0.927 . 1 132 54 65 VAL CG1 C 22.787 . 1 133 54 65 VAL CG2 C 21.628 . 1 134 54 65 VAL N N 121.916 . 1 135 55 66 ALA H H 8.828 . 1 136 55 66 ALA HB H 1.398 . 1 137 55 66 ALA CB C 17.888 . 1 138 55 66 ALA N N 122.185 . 1 139 56 67 GLN H H 7.667 . 1 140 56 67 GLN N N 119.171 . 1 141 58 69 TYR H H 8.496 . 1 142 58 69 TYR N N 115.094 . 1 143 59 70 GLY H H 8.236 . 1 144 59 70 GLY N N 109.820 . 1 145 60 71 ALA H H 8.486 . 1 146 60 71 ALA HB H 1.477 . 1 147 60 71 ALA CB C 17.930 . 1 148 60 71 ALA N N 123.501 . 1 149 61 72 SER H H 8.062 . 1 150 61 72 SER N N 116.014 . 1 151 62 73 VAL H H 8.414 . 1 152 62 73 VAL HG1 H 1.068 . 1 153 62 73 VAL HG2 H 0.944 . 1 154 62 73 VAL CG1 C 23.661 . 1 155 62 73 VAL CG2 C 22.443 . 1 156 62 73 VAL N N 123.103 . 1 157 63 74 ARG H H 8.200 . 1 158 63 74 ARG N N 119.650 . 1 159 64 75 GLN H H 7.516 . 1 160 64 75 GLN N N 117.163 . 1 161 65 76 ASP H H 7.902 . 1 162 65 76 ASP N N 121.834 . 1 163 66 77 VAL HG1 H 0.917 . 1 164 66 77 VAL HG2 H 0.808 . 1 165 66 77 VAL CG1 C 22.911 . 1 166 66 77 VAL CG2 C 22.285 . 1 167 67 78 LEU H H 8.219 . 1 168 67 78 LEU HD1 H 0.307 . 1 169 67 78 LEU HD2 H -0.116 . 1 170 67 78 LEU CD1 C 24.005 . 1 171 67 78 LEU CD2 C 21.949 . 1 172 67 78 LEU N N 120.732 . 1 173 69 80 ASP H H 7.689 . 1 174 69 80 ASP N N 123.529 . 1 175 70 81 LEU H H 8.914 . 1 176 70 81 LEU HD1 H 0.710 . 1 177 70 81 LEU HD2 H 0.789 . 1 178 70 81 LEU CD1 C 26.675 . 1 179 70 81 LEU CD2 C 22.460 . 1 180 70 81 LEU N N 119.163 . 1 181 71 82 MET H H 8.657 . 1 182 71 82 MET HE H 1.712 . 1 183 71 82 MET CE C 16.663 . 1 184 71 82 MET N N 120.430 . 1 185 72 83 SER H H 7.400 . 1 186 72 83 SER N N 116.217 . 1 187 73 84 ARG H H 8.596 . 1 188 73 84 ARG N N 121.870 . 1 189 75 86 PHE H H 7.658 . 1 190 75 86 PHE N N 121.740 . 1 191 76 87 ILE HD1 H 0.830 . 1 192 76 87 ILE CD1 C 10.693 . 1 193 78 89 ALA H H 7.538 . 1 194 78 89 ALA HB H 1.443 . 1 195 78 89 ALA CB C 18.595 . 1 196 78 89 ALA N N 121.908 . 1 197 79 90 ILE H H 7.965 . 1 198 79 90 ILE HD1 H 0.387 . 1 199 79 90 ILE CD1 C 13.554 . 1 200 79 90 ILE N N 113.999 . 1 201 80 91 ILE H H 7.904 . 1 202 80 91 ILE HD1 H 0.762 . 1 203 80 91 ILE CD1 C 13.090 . 1 204 80 91 ILE N N 123.676 . 1 205 81 92 LYS H H 7.775 . 1 206 81 92 LYS N N 121.842 . 1 207 82 93 GLU H H 7.988 . 1 208 82 93 GLU N N 115.817 . 1 209 84 95 ILE H H 7.915 . 1 210 84 95 ILE HD1 H 0.817 . 1 211 84 95 ILE CD1 C 13.695 . 1 212 84 95 ILE N N 120.268 . 1 213 85 96 ASN H H 8.736 . 1 214 85 96 ASN N N 125.414 . 1 215 87 98 ALA HB H 0.466 . 1 216 87 98 ALA CB C 19.238 . 1 217 89 100 ALA H H 8.413 . 1 218 89 100 ALA HB H 1.381 . 1 219 89 100 ALA CB C 18.507 . 1 220 89 100 ALA N N 124.854 . 1 221 91 102 THR H H 8.867 . 1 222 91 102 THR N N 118.711 . 1 223 92 103 TYR H H 9.075 . 1 224 92 103 TYR N N 126.871 . 1 225 93 104 VAL HG1 H 0.881 . 1 226 93 104 VAL HG2 H 0.778 . 1 227 93 104 VAL CG1 C 21.307 . 1 228 93 104 VAL CG2 C 19.350 . 1 229 96 107 GLU H H 8.381 . 1 230 96 107 GLU N N 120.017 . 1 231 97 108 TYR H H 8.871 . 1 232 97 108 TYR N N 127.731 . 1 233 99 110 LEU H H 7.929 . 1 234 99 110 LEU HD1 H 0.881 . 1 235 99 110 LEU HD2 H 0.946 . 1 236 99 110 LEU CD1 C 24.624 . 1 237 99 110 LEU CD2 C 24.261 . 1 238 99 110 LEU N N 125.392 . 1 239 101 112 GLU H H 7.775 . 1 240 101 112 GLU N N 119.534 . 1 241 103 114 PHE H H 8.918 . 1 242 103 114 PHE N N 124.161 . 1 243 104 115 THR H H 8.362 . 1 244 104 115 THR N N 126.671 . 1 245 105 116 TYR H H 8.836 . 1 246 105 116 TYR N N 122.474 . 1 247 107 118 VAL H H 9.098 . 1 248 107 118 VAL HG2 H -0.399 . 1 249 107 118 VAL CG2 C 22.102 . 1 250 107 118 VAL N N 122.582 . 1 251 108 119 GLU H H 9.011 . 1 252 108 119 GLU N N 126.143 . 1 253 109 120 PHE H H 7.882 . 1 254 109 120 PHE HE1 H 7.108 . 3 255 109 120 PHE HE2 H 7.108 . 3 256 109 120 PHE N N 118.395 . 1 257 110 121 GLU H H 8.534 . 1 258 110 121 GLU N N 119.327 . 1 259 111 122 VAL H H 8.102 . 1 260 111 122 VAL HG1 H 0.957 . 1 261 111 122 VAL HG2 H 0.906 . 1 262 111 122 VAL CG1 C 23.138 . 1 263 111 122 VAL CG2 C 17.546 . 1 264 111 122 VAL N N 114.160 . 1 265 112 123 TYR HD1 H 7.133 . 3 266 112 123 TYR HD2 H 7.133 . 3 267 112 123 TYR HE1 H 6.718 . 3 268 112 123 TYR HE2 H 6.718 . 3 269 112 123 TYR CE1 C 115.128 . 3 270 112 123 TYR CE2 C 115.128 . 3 271 115 126 VAL H H 8.305 . 1 272 115 126 VAL HG1 H 0.770 . 1 273 115 126 VAL HG2 H 0.838 . 1 274 115 126 VAL CG1 C 21.146 . 1 275 115 126 VAL CG2 C 20.825 . 1 276 115 126 VAL N N 123.571 . 1 277 116 127 GLU H H 8.310 . 1 278 116 127 GLU N N 126.506 . 1 279 117 128 LEU H H 8.563 . 1 280 117 128 LEU HD1 H 0.837 . 1 281 117 128 LEU HD2 H 0.773 . 1 282 117 128 LEU CD1 C 25.781 . 1 283 117 128 LEU CD2 C 23.670 . 1 284 117 128 LEU N N 125.637 . 1 285 118 129 GLN H H 9.466 . 1 286 118 129 GLN N N 122.909 . 1 287 119 130 GLY H H 8.481 . 1 288 119 130 GLY N N 105.223 . 1 289 120 131 LEU H H 8.098 . 1 290 120 131 LEU HD1 H 0.838 . 1 291 120 131 LEU HD2 H 0.768 . 1 292 120 131 LEU CD1 C 25.255 . 1 293 120 131 LEU CD2 C 23.877 . 1 294 120 131 LEU N N 121.713 . 1 295 121 132 GLU H H 8.612 . 1 296 121 132 GLU N N 113.269 . 1 297 122 133 ALA H H 7.281 . 1 298 122 133 ALA HB H 1.369 . 1 299 122 133 ALA CB C 19.074 . 1 300 122 133 ALA N N 120.323 . 1 301 123 134 ILE H H 7.059 . 1 302 123 134 ILE HD1 H 0.816 . 1 303 123 134 ILE CD1 C 13.761 . 1 304 123 134 ILE N N 122.915 . 1 305 124 135 GLU H H 8.249 . 1 306 124 135 GLU N N 127.551 . 1 307 125 136 VAL H H 8.414 . 1 308 125 136 VAL HG1 H 0.798 . 1 309 125 136 VAL HG2 H 0.610 . 1 310 125 136 VAL CG1 C 20.961 . 1 311 125 136 VAL CG2 C 20.213 . 1 312 125 136 VAL N N 123.389 . 1 313 126 137 GLU H H 9.110 . 1 314 126 137 GLU N N 128.162 . 1 315 127 138 LYS H H 9.239 . 1 316 127 138 LYS N N 131.304 . 1 317 129 140 ILE H H 8.061 . 1 318 129 140 ILE HD1 H 0.663 . 1 319 129 140 ILE CD1 C 10.996 . 1 320 129 140 ILE N N 125.082 . 1 321 130 141 VAL H H 8.071 . 1 322 130 141 VAL HG1 H 0.813 . 1 323 130 141 VAL HG2 H 0.789 . 1 324 130 141 VAL CG1 C 20.375 . 1 325 130 141 VAL CG2 C 21.547 . 1 326 130 141 VAL N N 126.328 . 1 327 131 142 GLU H H 8.583 . 1 328 131 142 GLU N N 126.167 . 1 329 132 143 VAL H H 8.666 . 1 330 132 143 VAL HG1 H 0.857 . 1 331 132 143 VAL HG2 H 0.857 . 1 332 132 143 VAL CG1 C 22.244 . 1 333 132 143 VAL CG2 C 23.001 . 1 334 132 143 VAL N N 122.466 . 1 335 133 144 THR H H 9.655 . 1 336 133 144 THR N N 123.350 . 1 337 135 146 ALA H H 8.045 . 1 338 135 146 ALA HB H 1.367 . 1 339 135 146 ALA CB C 17.843 . 1 340 135 146 ALA N N 122.118 . 1 341 136 147 ASP H H 7.841 . 1 342 136 147 ASP N N 121.820 . 1 343 137 148 VAL H H 7.597 . 1 344 137 148 VAL HG1 H 0.740 . 1 345 137 148 VAL HG2 H 0.777 . 1 346 137 148 VAL CG1 C 24.113 . 1 347 137 148 VAL CG2 C 22.669 . 1 348 137 148 VAL N N 123.223 . 1 349 138 149 ASP H H 8.656 . 1 350 138 149 ASP N N 120.972 . 1 351 139 150 GLY H H 8.124 . 1 352 139 150 GLY N N 107.682 . 1 353 140 151 MET H H 7.728 . 1 354 140 151 MET HE H 1.140 . 1 355 140 151 MET CE C 16.813 . 1 356 140 151 MET N N 123.941 . 1 357 141 152 LEU H H 8.533 . 1 358 141 152 LEU HD1 H 0.824 . 1 359 141 152 LEU HD2 H 0.735 . 1 360 141 152 LEU CD1 C 25.346 . 1 361 141 152 LEU CD2 C 24.181 . 1 362 141 152 LEU N N 121.756 . 1 363 143 154 THR H H 8.051 . 1 364 143 154 THR N N 117.847 . 1 365 144 155 LEU H H 8.276 . 1 366 144 155 LEU HD1 H 0.974 . 1 367 144 155 LEU HD2 H 0.777 . 1 368 144 155 LEU CD1 C 26.179 . 1 369 144 155 LEU CD2 C 22.546 . 1 370 144 155 LEU N N 122.639 . 1 371 145 156 ARG H H 8.209 . 1 372 145 156 ARG N N 119.470 . 1 373 146 157 LYS H H 7.892 . 1 374 146 157 LYS N N 119.014 . 1 375 148 159 GLN H H 8.218 . 1 376 148 159 GLN N N 121.046 . 1 377 149 160 ALA HB H 1.171 . 1 378 149 160 ALA CB C 20.310 . 1 379 151 162 TRP H H 8.323 . 1 380 151 162 TRP N N 123.766 . 1 381 153 164 GLU H H 8.852 . 1 382 153 164 GLU N N 124.994 . 1 383 154 165 LYS H H 8.768 . 1 384 154 165 LYS N N 123.934 . 1 385 155 166 ASP H H 8.627 . 1 386 155 166 ASP N N 123.644 . 1 387 156 167 GLY H H 7.213 . 1 388 156 167 GLY N N 106.897 . 1 389 157 168 ALA H H 8.116 . 1 390 157 168 ALA HB H 1.096 . 1 391 157 168 ALA CB C 20.035 . 1 392 157 168 ALA N N 120.035 . 1 393 158 169 VAL H H 8.714 . 1 394 158 169 VAL HG1 H 1.000 . 1 395 158 169 VAL HG2 H 1.182 . 1 396 158 169 VAL CG1 C 23.707 . 1 397 158 169 VAL CG2 C 25.600 . 1 398 158 169 VAL N N 119.820 . 1 399 159 170 GLU H H 9.558 . 1 400 159 170 GLU N N 132.628 . 1 401 160 171 ALA HB H 1.473 . 1 402 160 171 ALA CB C 19.920 . 1 403 161 172 GLU H H 8.108 . 1 404 161 172 GLU N N 112.245 . 1 405 162 173 ASP H H 7.223 . 1 406 162 173 ASP N N 123.298 . 1 407 163 174 ARG H H 8.898 . 1 408 163 174 ARG N N 118.986 . 1 409 164 175 VAL H H 8.959 . 1 410 164 175 VAL HG1 H 1.106 . 1 411 164 175 VAL HG2 H 1.110 . 1 412 164 175 VAL CG1 C 19.222 . 1 413 164 175 VAL CG2 C 23.973 . 1 414 164 175 VAL N N 120.196 . 1 415 165 176 THR H H 8.466 . 1 416 165 176 THR N N 119.791 . 1 417 166 177 ILE H H 9.532 . 1 418 166 177 ILE HD1 H 1.011 . 1 419 166 177 ILE CD1 C 14.258 . 1 420 166 177 ILE N N 120.268 . 1 421 167 178 ASP H H 8.474 . 1 422 167 178 ASP N N 119.470 . 1 423 168 179 PHE H H 8.526 . 1 424 168 179 PHE HD1 H 6.949 . 3 425 168 179 PHE HD2 H 6.949 . 3 426 168 179 PHE CD1 C 132.371 . 3 427 168 179 PHE CD2 C 132.371 . 3 428 168 179 PHE N N 115.260 . 1 429 169 180 THR H H 8.422 . 1 430 169 180 THR N N 115.278 . 1 431 171 182 SER H H 8.935 . 1 432 171 182 SER N N 116.255 . 1 433 172 183 VAL H H 8.822 . 1 434 172 183 VAL HG1 H 0.786 . 1 435 172 183 VAL HG2 H 0.880 . 1 436 172 183 VAL CG1 C 21.187 . 1 437 172 183 VAL CG2 C 21.023 . 1 438 172 183 VAL N N 121.094 . 1 439 173 184 ASP H H 9.539 . 1 440 173 184 ASP N N 129.559 . 1 441 174 185 GLY H H 8.580 . 1 442 174 185 GLY N N 102.995 . 1 443 175 186 GLU H H 7.833 . 1 444 175 186 GLU N N 121.064 . 1 445 176 187 GLU H H 8.735 . 1 446 176 187 GLU N N 125.573 . 1 447 177 188 PHE H H 7.078 . 1 448 177 188 PHE HD1 H 7.099 . 3 449 177 188 PHE HD2 H 7.099 . 3 450 177 188 PHE HE1 H 6.977 . 3 451 177 188 PHE HE2 H 6.977 . 3 452 177 188 PHE HZ H 7.150 . 1 453 177 188 PHE CD1 C 133.538 . 3 454 177 188 PHE CD2 C 133.538 . 3 455 177 188 PHE CE1 C 130.459 . 3 456 177 188 PHE CE2 C 130.459 . 3 457 177 188 PHE CZ C 128.852 . 1 458 177 188 PHE N N 117.417 . 1 459 178 189 GLU H H 8.971 . 1 460 178 189 GLU N N 125.174 . 1 461 179 190 GLY H H 8.916 . 1 462 179 190 GLY N N 114.447 . 1 463 181 192 LYS H H 7.462 . 1 464 181 192 LYS N N 119.660 . 1 465 182 193 ALA H H 8.016 . 1 466 182 193 ALA HB H 0.598 . 1 467 182 193 ALA CB C 22.803 . 1 468 182 193 ALA N N 126.000 . 1 469 183 194 SER H H 8.346 . 1 470 183 194 SER N N 116.105 . 1 471 184 195 ASP H H 9.558 . 1 472 184 195 ASP N N 123.965 . 1 473 185 196 PHE H H 9.092 . 1 474 185 196 PHE HD1 H 7.138 . 3 475 185 196 PHE HD2 H 7.138 . 3 476 185 196 PHE HE1 H 7.301 . 3 477 185 196 PHE HE2 H 7.301 . 3 478 185 196 PHE HZ H 7.268 . 1 479 185 196 PHE CD1 C 131.861 . 3 480 185 196 PHE CD2 C 131.861 . 3 481 185 196 PHE CE1 C 131.667 . 3 482 185 196 PHE CE2 C 131.667 . 3 483 185 196 PHE CZ C 129.779 . 1 484 185 196 PHE N N 122.027 . 1 485 186 197 VAL H H 7.827 . 1 486 186 197 VAL HG1 H 0.387 . 1 487 186 197 VAL HG2 H 0.785 . 1 488 186 197 VAL CG1 C 20.405 . 1 489 186 197 VAL CG2 C 20.740 . 1 490 186 197 VAL N N 129.919 . 1 491 187 198 LEU H H 9.262 . 1 492 187 198 LEU HD1 H 0.917 . 1 493 187 198 LEU HD2 H 0.958 . 1 494 187 198 LEU CD1 C 25.742 . 1 495 187 198 LEU CD2 C 22.907 . 1 496 187 198 LEU N N 131.625 . 1 497 188 199 ALA H H 8.542 . 1 498 188 199 ALA HB H 1.238 . 1 499 188 199 ALA CB C 16.724 . 1 500 188 199 ALA N N 132.933 . 1 501 189 200 MET H H 8.547 . 1 502 189 200 MET HE H 1.983 . 1 503 189 200 MET CE C 16.817 . 1 504 189 200 MET N N 125.436 . 1 505 190 201 GLY H H 10.150 . 1 506 190 201 GLY N N 110.234 . 1 507 191 202 GLN H H 9.016 . 1 508 191 202 GLN N N 119.273 . 1 509 192 203 GLY H H 9.063 . 1 510 192 203 GLY N N 111.506 . 1 511 193 204 ARG H H 8.272 . 1 512 193 204 ARG N N 118.059 . 1 513 194 205 MET H H 8.148 . 1 514 194 205 MET HE H 0.636 . 1 515 194 205 MET CE C 15.938 . 1 516 194 205 MET N N 115.337 . 1 517 195 206 ILE H H 7.589 . 1 518 195 206 ILE HD1 H 0.244 . 1 519 195 206 ILE CD1 C 13.527 . 1 520 195 206 ILE N N 116.243 . 1 521 198 209 PHE H H 7.683 . 1 522 198 209 PHE HD1 H 6.202 . 3 523 198 209 PHE HD2 H 6.202 . 3 524 198 209 PHE HE1 H 5.786 . 3 525 198 209 PHE HE2 H 5.786 . 3 526 198 209 PHE CD1 C 130.781 . 3 527 198 209 PHE CD2 C 130.781 . 3 528 198 209 PHE CE1 C 130.640 . 3 529 198 209 PHE CE2 C 130.640 . 3 530 198 209 PHE N N 123.347 . 1 531 201 212 GLY H H 7.330 . 1 532 201 212 GLY N N 103.725 . 1 533 202 213 ILE H H 7.271 . 1 534 202 213 ILE HD1 H 0.733 . 1 535 202 213 ILE CD1 C 13.725 . 1 536 202 213 ILE N N 119.643 . 1 537 203 214 LYS H H 6.947 . 1 538 203 214 LYS N N 117.926 . 1 539 204 215 GLY H H 8.838 . 1 540 204 215 GLY N N 109.832 . 1 541 205 216 HIS H H 7.441 . 1 542 205 216 HIS N N 118.455 . 1 543 206 217 LYS H H 8.555 . 1 544 206 217 LYS N N 118.413 . 1 545 207 218 ALA H H 8.711 . 1 546 207 218 ALA HB H 1.383 . 1 547 207 218 ALA CB C 17.844 . 1 548 207 218 ALA N N 121.526 . 1 549 208 219 GLY H H 9.125 . 1 550 208 219 GLY N N 111.190 . 1 551 209 220 GLU H H 7.872 . 1 552 209 220 GLU N N 120.378 . 1 553 210 221 GLU H H 8.232 . 1 554 210 221 GLU N N 120.164 . 1 555 211 222 PHE H H 8.204 . 1 556 211 222 PHE HD1 H 6.502 . 3 557 211 222 PHE HD2 H 6.502 . 3 558 211 222 PHE HE1 H 6.785 . 3 559 211 222 PHE HE2 H 6.785 . 3 560 211 222 PHE HZ H 6.737 . 1 561 211 222 PHE CD1 C 132.376 . 3 562 211 222 PHE CD2 C 132.376 . 3 563 211 222 PHE CE1 C 130.477 . 3 564 211 222 PHE CE2 C 130.477 . 3 565 211 222 PHE CZ C 127.387 . 1 566 211 222 PHE N N 120.839 . 1 567 212 223 THR H H 8.686 . 1 568 212 223 THR N N 115.993 . 1 569 213 224 ILE H H 8.898 . 1 570 213 224 ILE HD1 H 0.182 . 1 571 213 224 ILE CD1 C 14.170 . 1 572 213 224 ILE N N 120.232 . 1 573 214 225 ASP H H 8.432 . 1 574 214 225 ASP N N 123.467 . 1 575 215 226 VAL H H 8.536 . 1 576 215 226 VAL HG1 H 0.632 . 1 577 215 226 VAL HG2 H 0.586 . 1 578 215 226 VAL CG1 C 20.772 . 1 579 215 226 VAL CG2 C 21.450 . 1 580 215 226 VAL N N 119.168 . 1 581 216 227 THR H H 8.546 . 1 582 216 227 THR N N 120.644 . 1 583 217 228 PHE H H 8.856 . 1 584 217 228 PHE HD1 H 6.424 . 3 585 217 228 PHE HD2 H 6.424 . 3 586 217 228 PHE HE1 H 6.889 . 3 587 217 228 PHE HE2 H 6.889 . 3 588 217 228 PHE HZ H 7.026 . 1 589 217 228 PHE CD1 C 131.542 . 3 590 217 228 PHE CD2 C 131.542 . 3 591 217 228 PHE CE1 C 131.259 . 3 592 217 228 PHE CE2 C 131.259 . 3 593 217 228 PHE CZ C 128.938 . 1 594 217 228 PHE N N 127.934 . 1 595 219 230 GLU H H 8.846 . 1 596 219 230 GLU N N 123.665 . 1 597 220 231 GLU H H 8.221 . 1 598 220 231 GLU N N 114.985 . 1 599 221 232 TYR H H 7.404 . 1 600 221 232 TYR HD1 H 7.104 . 3 601 221 232 TYR HD2 H 7.104 . 3 602 221 232 TYR HE1 H 6.714 . 3 603 221 232 TYR HE2 H 6.714 . 3 604 221 232 TYR CD1 C 132.206 . 3 605 221 232 TYR CD2 C 132.206 . 3 606 221 232 TYR CE1 C 119.890 . 3 607 221 232 TYR CE2 C 119.890 . 3 608 221 232 TYR N N 122.560 . 1 609 223 234 ALA H H 5.526 . 1 610 223 234 ALA HB H 1.131 . 1 611 223 234 ALA CB C 18.362 . 1 612 223 234 ALA N N 123.099 . 1 613 224 235 GLU H H 8.884 . 1 614 224 235 GLU N N 127.384 . 1 615 225 236 ASN H H 8.672 . 1 616 225 236 ASN N N 113.341 . 1 617 226 237 LEU H H 7.019 . 1 618 226 237 LEU HD1 H 0.090 . 1 619 226 237 LEU HD2 H -0.279 . 1 620 226 237 LEU CD1 C 24.910 . 1 621 226 237 LEU CD2 C 20.975 . 1 622 226 237 LEU N N 117.818 . 1 623 227 238 LYS H H 6.955 . 1 624 227 238 LYS N N 117.679 . 1 625 228 239 GLY H H 7.086 . 1 626 228 239 GLY N N 111.745 . 1 627 229 240 LYS H H 7.809 . 1 628 229 240 LYS N N 119.772 . 1 629 230 241 ALA HB H 1.404 . 1 630 230 241 ALA CB C 18.742 . 1 631 231 242 ALA H H 9.232 . 1 632 231 242 ALA HB H 1.272 . 1 633 231 242 ALA CB C 24.155 . 1 634 231 242 ALA N N 127.194 . 1 635 232 243 LYS H H 8.609 . 1 636 232 243 LYS N N 121.104 . 1 637 233 244 PHE H H 9.054 . 1 638 233 244 PHE HD1 H 6.970 . 3 639 233 244 PHE HD2 H 6.970 . 3 640 233 244 PHE HE1 H 7.141 . 3 641 233 244 PHE HE2 H 7.141 . 3 642 233 244 PHE HZ H 7.390 . 1 643 233 244 PHE CD1 C 131.678 . 3 644 233 244 PHE CD2 C 131.678 . 3 645 233 244 PHE CE1 C 131.407 . 3 646 233 244 PHE CE2 C 131.407 . 3 647 233 244 PHE CZ C 130.234 . 1 648 233 244 PHE N N 119.347 . 1 649 234 245 ALA H H 8.538 . 1 650 234 245 ALA HB H 1.323 . 1 651 234 245 ALA CB C 18.639 . 1 652 234 245 ALA N N 128.111 . 1 653 235 246 ILE H H 9.080 . 1 654 235 246 ILE HD1 H 0.277 . 1 655 235 246 ILE CD1 C 12.032 . 1 656 235 246 ILE N N 126.832 . 1 657 236 247 ASN H H 8.518 . 1 658 236 247 ASN N N 124.666 . 1 659 237 248 LEU H H 8.537 . 1 660 237 248 LEU HD1 H 0.817 . 1 661 237 248 LEU HD2 H 0.851 . 1 662 237 248 LEU CD1 C 26.846 . 1 663 237 248 LEU CD2 C 24.795 . 1 664 237 248 LEU N N 127.879 . 1 665 238 249 LYS H H 8.619 . 1 666 238 249 LYS N N 127.849 . 1 667 239 250 LYS H H 7.536 . 1 668 239 250 LYS N N 118.373 . 1 669 240 251 VAL H H 9.122 . 1 670 240 251 VAL HG1 H 1.000 . 1 671 240 251 VAL HG2 H 1.031 . 1 672 240 251 VAL CG1 C 22.743 . 1 673 240 251 VAL CG2 C 22.673 . 1 674 240 251 VAL N N 126.866 . 1 675 241 252 GLU H H 9.315 . 1 676 241 252 GLU N N 125.267 . 1 677 242 253 GLU H H 9.427 . 1 678 242 253 GLU N N 117.798 . 1 679 243 254 ARG H H 8.378 . 1 680 243 254 ARG N N 124.086 . 1 681 244 255 GLU H H 8.226 . 1 682 244 255 GLU N N 124.517 . 1 683 245 256 LEU HD1 H 0.739 . 1 684 245 256 LEU HD2 H 0.620 . 1 685 245 256 LEU CD1 C 24.722 . 1 686 245 256 LEU CD2 C 23.772 . 1 687 247 258 GLU H H 8.401 . 1 688 247 258 GLU N N 120.978 . 1 689 248 259 LEU HD1 H 0.504 . 1 690 248 259 LEU HD2 H 0.815 . 1 691 248 259 LEU CD1 C 22.647 . 1 692 248 259 LEU CD2 C 25.467 . 1 693 249 260 THR H H 7.754 . 1 694 249 260 THR N N 112.985 . 1 695 250 261 ALA HB H 1.492 . 1 696 250 261 ALA CB C 18.225 . 1 697 252 263 PHE H H 7.855 . 1 698 252 263 PHE HD1 H 7.238 . 3 699 252 263 PHE HD2 H 7.238 . 3 700 252 263 PHE HE1 H 7.191 . 3 701 252 263 PHE HE2 H 7.191 . 3 702 252 263 PHE CD1 C 131.963 . 3 703 252 263 PHE CD2 C 131.963 . 3 704 252 263 PHE CE1 C 131.179 . 3 705 252 263 PHE CE2 C 131.179 . 3 706 252 263 PHE N N 121.991 . 1 707 253 264 ILE HD1 H 0.623 . 1 708 253 264 ILE CD1 C 13.463 . 1 709 256 267 PHE HD1 H 7.048 . 3 710 256 267 PHE HD2 H 7.048 . 3 711 256 267 PHE HE1 H 7.392 . 3 712 256 267 PHE HE2 H 7.392 . 3 713 256 267 PHE CD1 C 132.046 . 3 714 256 267 PHE CD2 C 132.046 . 3 715 256 267 PHE CE1 C 131.579 . 3 716 256 267 PHE CE2 C 131.579 . 3 717 258 269 VAL HG1 H 0.735 . 1 718 258 269 VAL HG2 H 0.826 . 1 719 258 269 VAL CG1 C 20.822 . 1 720 258 269 VAL CG2 C 20.307 . 1 721 260 271 ASP H H 8.307 . 1 722 260 271 ASP N N 117.732 . 1 723 261 272 GLY H H 8.121 . 1 724 261 272 GLY N N 108.781 . 1 725 262 273 SER H H 8.266 . 1 726 262 273 SER N N 115.685 . 1 727 263 274 VAL HG1 H 0.887 . 1 728 263 274 VAL HG2 H 1.048 . 1 729 263 274 VAL CG1 C 20.962 . 1 730 263 274 VAL CG2 C 23.123 . 1 731 264 275 GLU H H 8.720 . 1 732 264 275 GLU N N 121.474 . 1 733 265 276 GLY H H 8.348 . 1 734 265 276 GLY N N 110.806 . 1 735 266 277 LEU H H 8.049 . 1 736 266 277 LEU HD1 H 0.484 . 1 737 266 277 LEU HD2 H 0.763 . 1 738 266 277 LEU CD1 C 23.472 . 1 739 266 277 LEU CD2 C 26.025 . 1 740 266 277 LEU N N 124.704 . 1 741 267 278 ARG H H 8.538 . 1 742 267 278 ARG N N 119.013 . 1 743 268 279 ALA H H 7.667 . 1 744 268 279 ALA HB H 1.532 . 1 745 268 279 ALA CB C 17.988 . 1 746 268 279 ALA N N 120.063 . 1 747 269 280 GLU H H 7.854 . 1 748 269 280 GLU N N 121.108 . 1 749 270 281 VAL H H 8.322 . 1 750 270 281 VAL HG1 H 0.877 . 1 751 270 281 VAL HG2 H 1.032 . 1 752 270 281 VAL CG1 C 22.760 . 1 753 270 281 VAL CG2 C 22.232 . 1 754 270 281 VAL N N 119.859 . 1 755 271 282 ARG H H 7.598 . 1 756 271 282 ARG N N 123.307 . 1 757 274 285 MET HE H 2.096 . 1 758 274 285 MET CE C 16.948 . 1 759 277 288 GLU H H 8.167 . 1 760 277 288 GLU N N 120.368 . 1 761 278 289 LEU H H 8.822 . 1 762 278 289 LEU HD1 H 0.988 . 1 763 278 289 LEU HD2 H 0.862 . 1 764 278 289 LEU CD1 C 26.193 . 1 765 278 289 LEU CD2 C 24.039 . 1 766 278 289 LEU N N 122.349 . 1 767 279 290 LYS H H 7.974 . 1 768 279 290 LYS N N 119.069 . 1 769 281 292 ALA H H 8.147 . 1 770 281 292 ALA HB H 1.410 . 1 771 281 292 ALA CB C 18.809 . 1 772 281 292 ALA N N 125.507 . 1 773 282 293 ILE H H 8.775 . 1 774 282 293 ILE HD1 H 0.836 . 1 775 282 293 ILE CD1 C 14.109 . 1 776 282 293 ILE N N 121.034 . 1 777 283 294 ARG H H 7.638 . 1 778 283 294 ARG N N 119.205 . 1 779 284 295 ASN H H 8.346 . 1 780 284 295 ASN N N 117.621 . 1 781 285 296 ARG H H 8.230 . 1 782 285 296 ARG N N 123.501 . 1 783 286 297 VAL H H 8.356 . 1 784 286 297 VAL HG1 H 0.927 . 1 785 286 297 VAL HG2 H 1.093 . 1 786 286 297 VAL CG1 C 21.879 . 1 787 286 297 VAL CG2 C 22.189 . 1 788 286 297 VAL N N 120.122 . 1 789 287 298 LYS H H 8.276 . 1 790 287 298 LYS N N 120.644 . 1 791 288 299 SER H H 8.189 . 1 792 288 299 SER N N 113.085 . 1 793 289 300 GLN H H 7.401 . 1 794 289 300 GLN N N 119.502 . 1 795 290 301 ALA H H 8.203 . 1 796 290 301 ALA HB H 1.414 . 1 797 290 301 ALA CB C 17.631 . 1 798 290 301 ALA N N 124.449 . 1 799 291 302 ILE H H 8.374 . 1 800 291 302 ILE HD1 H 0.787 . 1 801 291 302 ILE CD1 C 12.103 . 1 802 291 302 ILE N N 116.529 . 1 803 292 303 GLU H H 8.346 . 1 804 292 303 GLU N N 119.863 . 1 805 294 305 LEU HD1 H 0.763 . 1 806 294 305 LEU HD2 H 0.802 . 1 807 294 305 LEU CD1 C 23.687 . 1 808 294 305 LEU CD2 C 24.245 . 1 809 295 306 VAL H H 8.359 . 1 810 295 306 VAL HG1 H 0.901 . 1 811 295 306 VAL HG2 H 0.964 . 1 812 295 306 VAL CG1 C 21.561 . 1 813 295 306 VAL CG2 C 23.289 . 1 814 295 306 VAL N N 119.441 . 1 815 296 307 LYS H H 8.154 . 1 816 296 307 LYS N N 118.913 . 1 817 297 308 ALA H H 7.164 . 1 818 297 308 ALA HB H 1.451 . 1 819 297 308 ALA CB C 20.391 . 1 820 297 308 ALA N N 117.073 . 1 821 298 309 ASN H H 7.278 . 1 822 298 309 ASN N N 118.347 . 1 823 299 310 ASP H H 8.337 . 1 824 299 310 ASP N N 123.103 . 1 825 300 311 ILE H H 7.669 . 1 826 300 311 ILE HD1 H 0.845 . 1 827 300 311 ILE CD1 C 14.587 . 1 828 300 311 ILE N N 120.210 . 1 829 301 312 ASP H H 8.357 . 1 830 301 312 ASP N N 124.296 . 1 831 302 313 VAL H H 8.096 . 1 832 302 313 VAL HG1 H 1.105 . 1 833 302 313 VAL HG2 H 0.869 . 1 834 302 313 VAL CG1 C 23.979 . 1 835 302 313 VAL CG2 C 21.017 . 1 836 302 313 VAL N N 122.114 . 1 837 304 315 ALA H H 8.696 . 1 838 304 315 ALA HB H 1.493 . 1 839 304 315 ALA CB C 17.948 . 1 840 304 315 ALA N N 129.161 . 1 841 305 316 ALA H H 8.750 . 1 842 305 316 ALA HB H 1.394 . 1 843 305 316 ALA CB C 18.923 . 1 844 305 316 ALA N N 117.669 . 1 845 306 317 LEU H H 7.120 . 1 846 306 317 LEU HD1 H 0.875 . 1 847 306 317 LEU HD2 H 0.921 . 1 848 306 317 LEU CD1 C 22.838 . 1 849 306 317 LEU CD2 C 24.763 . 1 850 306 317 LEU N N 115.184 . 1 851 307 318 ILE H H 7.053 . 1 852 307 318 ILE HD1 H 0.826 . 1 853 307 318 ILE CD1 C 13.142 . 1 854 307 318 ILE N N 121.342 . 1 855 308 319 ASP H H 8.505 . 1 856 308 319 ASP N N 120.638 . 1 857 309 320 SER H H 7.638 . 1 858 309 320 SER N N 114.746 . 1 859 310 321 GLU H H 7.599 . 1 860 310 321 GLU N N 124.013 . 1 861 311 322 ILE H H 8.674 . 1 862 311 322 ILE HD1 H 0.885 . 1 863 311 322 ILE CD1 C 14.124 . 1 864 311 322 ILE N N 121.348 . 1 865 312 323 ASP H H 7.305 . 1 866 312 323 ASP N N 119.127 . 1 867 313 324 VAL H H 7.370 . 1 868 313 324 VAL HG1 H 1.040 . 1 869 313 324 VAL HG2 H 0.833 . 1 870 313 324 VAL CG1 C 22.186 . 1 871 313 324 VAL CG2 C 20.664 . 1 872 313 324 VAL N N 121.249 . 1 873 314 325 LEU H H 8.030 . 1 874 314 325 LEU HD1 H 0.844 . 1 875 314 325 LEU HD2 H 0.954 . 1 876 314 325 LEU CD1 C 21.911 . 1 877 314 325 LEU CD2 C 26.417 . 1 878 314 325 LEU N N 125.146 . 1 879 315 326 ARG H H 8.628 . 1 880 315 326 ARG N N 121.834 . 1 881 318 329 ALA H H 7.945 . 1 882 318 329 ALA HB H 1.628 . 1 883 318 329 ALA CB C 18.155 . 1 884 318 329 ALA N N 122.905 . 1 885 319 330 ALA H H 8.032 . 1 886 319 330 ALA HB H 1.315 . 1 887 319 330 ALA CB C 18.060 . 1 888 319 330 ALA N N 120.049 . 1 889 320 331 GLN H H 7.684 . 1 890 320 331 GLN N N 117.280 . 1 891 321 332 ARG H H 7.560 . 1 892 321 332 ARG N N 119.110 . 1 893 322 333 PHE H H 7.606 . 1 894 322 333 PHE N N 116.775 . 1 895 323 334 GLY H H 7.868 . 1 896 323 334 GLY N N 110.278 . 1 897 324 335 GLY H H 8.099 . 1 898 324 335 GLY N N 108.482 . 1 899 325 336 ASN H H 8.149 . 1 900 325 336 ASN N N 119.470 . 1 901 326 337 GLU H H 8.603 . 1 902 326 337 GLU N N 122.320 . 1 903 327 338 LYS H H 8.011 . 1 904 327 338 LYS N N 120.045 . 1 905 328 339 GLN H H 7.883 . 1 906 328 339 GLN N N 118.493 . 1 907 329 340 ALA H H 7.956 . 1 908 329 340 ALA HB H 1.363 . 1 909 329 340 ALA CB C 18.599 . 1 910 329 340 ALA N N 122.738 . 1 911 330 341 LEU H H 7.709 . 1 912 330 341 LEU HD1 H 0.858 . 1 913 330 341 LEU HD2 H 0.782 . 1 914 330 341 LEU CD1 C 24.860 . 1 915 330 341 LEU CD2 C 22.825 . 1 916 330 341 LEU N N 116.845 . 1 917 331 342 GLU H H 7.526 . 1 918 331 342 GLU N N 117.396 . 1 919 332 343 LEU HD1 H 1.062 . 1 920 332 343 LEU HD2 H 0.943 . 1 921 332 343 LEU CD1 C 26.296 . 1 922 332 343 LEU CD2 C 22.695 . 1 923 334 345 ARG H H 8.688 . 1 924 334 345 ARG N N 123.196 . 1 925 336 347 LEU H H 7.432 . 1 926 336 347 LEU HD1 H 0.682 . 1 927 336 347 LEU HD2 H 0.784 . 1 928 336 347 LEU CD1 C 22.658 . 1 929 336 347 LEU CD2 C 25.131 . 1 930 336 347 LEU N N 119.236 . 1 931 337 348 PHE H H 7.594 . 1 932 337 348 PHE N N 114.290 . 1 933 338 349 GLU H H 7.306 . 1 934 338 349 GLU N N 120.076 . 1 935 339 350 GLU H H 8.638 . 1 936 339 350 GLU N N 120.258 . 1 937 340 351 GLN H H 8.570 . 1 938 340 351 GLN N N 121.157 . 1 939 341 352 ALA H H 8.673 . 1 940 341 352 ALA HB H 1.492 . 1 941 341 352 ALA CB C 20.574 . 1 942 341 352 ALA N N 122.641 . 1 943 342 353 LYS H H 8.209 . 1 944 342 353 LYS N N 117.637 . 1 945 343 354 ARG H H 7.638 . 1 946 343 354 ARG N N 117.913 . 1 947 344 355 ARG H H 7.867 . 1 948 344 355 ARG N N 117.745 . 1 949 345 356 VAL HG1 H 0.950 . 1 950 345 356 VAL HG2 H 0.860 . 1 951 345 356 VAL CG1 C 22.771 . 1 952 345 356 VAL CG2 C 23.399 . 1 953 346 357 VAL H H 8.555 . 1 954 346 357 VAL HG1 H 1.069 . 1 955 346 357 VAL HG2 H 1.105 . 1 956 346 357 VAL CG1 C 21.603 . 1 957 346 357 VAL CG2 C 24.021 . 1 958 346 357 VAL N N 121.262 . 1 959 347 358 VAL H H 8.430 . 1 960 347 358 VAL HG1 H 0.807 . 1 961 347 358 VAL HG2 H 0.882 . 1 962 347 358 VAL CG1 C 25.882 . 1 963 347 358 VAL CG2 C 21.398 . 1 964 347 358 VAL N N 120.199 . 1 965 349 360 LEU H H 8.197 . 1 966 349 360 LEU HD1 H 0.899 . 1 967 349 360 LEU HD2 H 0.858 . 1 968 349 360 LEU CD1 C 26.388 . 1 969 349 360 LEU CD2 C 22.893 . 1 970 349 360 LEU N N 123.356 . 1 971 350 361 LEU H H 8.572 . 1 972 350 361 LEU HD1 H 0.906 . 1 973 350 361 LEU HD2 H 0.779 . 1 974 350 361 LEU CD1 C 27.537 . 1 975 350 361 LEU CD2 C 22.460 . 1 976 350 361 LEU N N 120.613 . 1 977 351 362 LEU HD1 H 1.051 . 1 978 351 362 LEU HD2 H 0.627 . 1 979 351 362 LEU CD1 C 23.756 . 1 980 351 362 LEU CD2 C 21.266 . 1 981 352 363 GLY H H 8.043 . 1 982 352 363 GLY N N 107.350 . 1 983 353 364 GLU H H 7.725 . 1 984 353 364 GLU N N 123.790 . 1 985 354 365 VAL H H 8.078 . 1 986 354 365 VAL HG1 H 0.838 . 1 987 354 365 VAL HG2 H 0.923 . 1 988 354 365 VAL CG1 C 21.517 . 1 989 354 365 VAL CG2 C 21.835 . 1 990 354 365 VAL N N 125.315 . 1 991 355 366 ILE H H 8.417 . 1 992 355 366 ILE HD1 H 0.761 . 1 993 355 366 ILE CD1 C 13.526 . 1 994 355 366 ILE N N 121.768 . 1 995 356 367 ARG H H 8.042 . 1 996 356 367 ARG N N 119.339 . 1 997 359 370 GLU H H 7.661 . 1 998 359 370 GLU N N 118.847 . 1 999 360 371 LEU HD1 H 0.684 . 1 1000 360 371 LEU HD2 H 0.801 . 1 1001 360 371 LEU CD1 C 25.033 . 1 1002 360 371 LEU CD2 C 22.263 . 1 1003 361 372 LYS H H 8.285 . 1 1004 361 372 LYS N N 121.022 . 1 1005 362 373 ALA H H 8.902 . 1 1006 362 373 ALA HB H 1.269 . 1 1007 362 373 ALA CB C 18.201 . 1 1008 362 373 ALA N N 126.548 . 1 1009 363 374 ASP H H 8.873 . 1 1010 363 374 ASP N N 125.300 . 1 1011 364 375 GLU H H 8.992 . 1 1012 364 375 GLU N N 127.590 . 1 1013 367 378 VAL H H 7.962 . 1 1014 367 378 VAL HG1 H 0.910 . 1 1015 367 378 VAL HG2 H 0.823 . 1 1016 367 378 VAL CG1 C 23.750 . 1 1017 367 378 VAL CG2 C 21.453 . 1 1018 367 378 VAL N N 120.788 . 1 1019 368 379 LYS H H 7.683 . 1 1020 368 379 LYS N N 118.686 . 1 1021 369 380 GLY H H 7.896 . 1 1022 369 380 GLY N N 106.958 . 1 1023 370 381 LEU H H 8.216 . 1 1024 370 381 LEU HD1 H 0.832 . 1 1025 370 381 LEU HD2 H 0.872 . 1 1026 370 381 LEU CD1 C 25.813 . 1 1027 370 381 LEU CD2 C 22.987 . 1 1028 370 381 LEU N N 124.689 . 1 1029 371 382 ILE H H 7.955 . 1 1030 371 382 ILE HD1 H 0.787 . 1 1031 371 382 ILE CD1 C 13.857 . 1 1032 371 382 ILE N N 121.585 . 1 1033 372 383 GLU H H 8.224 . 1 1034 372 383 GLU N N 120.348 . 1 1035 373 384 GLU H H 8.054 . 1 1036 373 384 GLU N N 119.749 . 1 1037 374 385 MET H H 7.832 . 1 1038 374 385 MET HE H 1.652 . 1 1039 374 385 MET CE C 16.353 . 1 1040 374 385 MET N N 121.849 . 1 1041 375 386 ALA H H 8.408 . 1 1042 375 386 ALA HB H 1.516 . 1 1043 375 386 ALA CB C 19.362 . 1 1044 375 386 ALA N N 121.089 . 1 1045 377 388 ALA H H 7.305 . 1 1046 377 388 ALA HB H 1.224 . 1 1047 377 388 ALA CB C 19.299 . 1 1048 377 388 ALA N N 122.940 . 1 1049 378 389 TYR H H 7.781 . 1 1050 378 389 TYR HD1 H 7.256 . 1 1051 378 389 TYR HD2 H 7.256 . 1 1052 378 389 TYR HE1 H 6.815 . 1 1053 378 389 TYR HE2 H 6.815 . 1 1054 378 389 TYR CD1 C 133.567 . 1 1055 378 389 TYR CD2 C 133.567 . 1 1056 378 389 TYR CE1 C 118.073 . 1 1057 378 389 TYR CE2 C 118.073 . 1 1058 378 389 TYR N N 118.892 . 1 1059 380 391 ASP H H 8.121 . 1 1060 380 391 ASP N N 116.726 . 1 1061 383 394 GLU H H 7.455 . 1 1062 383 394 GLU N N 119.761 . 1 1063 384 395 VAL H H 7.209 . 1 1064 384 395 VAL HG1 H 0.658 . 1 1065 384 395 VAL HG2 H 0.596 . 1 1066 384 395 VAL CG1 C 21.117 . 1 1067 384 395 VAL CG2 C 21.486 . 1 1068 384 395 VAL N N 121.669 . 1 1069 385 396 ILE H H 8.174 . 1 1070 385 396 ILE HD1 H 0.799 . 1 1071 385 396 ILE CD1 C 13.761 . 1 1072 385 396 ILE N N 121.132 . 1 1073 386 397 GLU H H 7.919 . 1 1074 386 397 GLU N N 121.173 . 1 1075 387 398 PHE H H 7.987 . 1 1076 387 398 PHE HD1 H 7.059 . 3 1077 387 398 PHE HD2 H 7.059 . 3 1078 387 398 PHE HE1 H 7.225 . 3 1079 387 398 PHE HE2 H 7.225 . 3 1080 387 398 PHE HZ H 7.235 . 1 1081 387 398 PHE CD1 C 131.910 . 3 1082 387 398 PHE CD2 C 131.910 . 3 1083 387 398 PHE CE1 C 131.395 . 3 1084 387 398 PHE CE2 C 131.395 . 3 1085 387 398 PHE CZ C 129.910 . 1 1086 387 398 PHE N N 121.278 . 1 1087 388 399 TYR H H 8.548 . 1 1088 388 399 TYR HD1 H 7.160 . 3 1089 388 399 TYR HD2 H 7.160 . 3 1090 388 399 TYR HE1 H 6.789 . 3 1091 388 399 TYR HE2 H 6.789 . 3 1092 388 399 TYR CD1 C 133.094 . 3 1093 388 399 TYR CD2 C 133.094 . 3 1094 388 399 TYR CE1 C 118.107 . 3 1095 388 399 TYR CE2 C 118.107 . 3 1096 388 399 TYR N N 119.470 . 1 1097 389 400 SER H H 7.878 . 1 1098 389 400 SER N N 110.384 . 1 1099 390 401 LYS H H 7.154 . 1 1100 390 401 LYS N N 118.470 . 1 1101 391 402 ASN H H 7.450 . 1 1102 391 402 ASN N N 121.673 . 1 1103 393 404 GLU H H 8.216 . 1 1104 393 404 GLU N N 118.828 . 1 1105 394 405 LEU HD1 H 0.391 . 1 1106 394 405 LEU HD2 H 0.649 . 1 1107 394 405 LEU CD1 C 24.819 . 1 1108 394 405 LEU CD2 C 22.470 . 1 1109 395 406 MET H H 8.069 . 1 1110 395 406 MET HE H 1.906 . 1 1111 395 406 MET CE C 15.703 . 1 1112 395 406 MET N N 118.958 . 1 1113 396 407 ASP H H 8.674 . 1 1114 396 407 ASP N N 121.046 . 1 1115 397 408 ASN H H 7.903 . 1 1116 397 408 ASN N N 119.156 . 1 1117 398 409 MET H H 8.145 . 1 1118 398 409 MET HE H 1.953 . 1 1119 398 409 MET CE C 17.427 . 1 1120 398 409 MET N N 119.349 . 1 1121 399 410 ARG H H 8.555 . 1 1122 399 410 ARG N N 120.940 . 1 1123 400 411 ASN H H 7.652 . 1 1124 400 411 ASN N N 117.914 . 1 1125 401 412 VAL H H 7.911 . 1 1126 401 412 VAL HG1 H 1.073 . 1 1127 401 412 VAL HG2 H 0.940 . 1 1128 401 412 VAL CG1 C 22.404 . 1 1129 401 412 VAL CG2 C 21.516 . 1 1130 401 412 VAL N N 123.714 . 1 1131 402 413 ALA H H 8.129 . 1 1132 402 413 ALA HB H 1.481 . 1 1133 402 413 ALA CB C 18.208 . 1 1134 402 413 ALA N N 123.032 . 1 1135 403 414 LEU H H 8.256 . 1 1136 403 414 LEU HD1 H 0.800 . 1 1137 403 414 LEU HD2 H 0.747 . 1 1138 403 414 LEU CD1 C 24.693 . 1 1139 403 414 LEU CD2 C 23.793 . 1 1140 403 414 LEU N N 118.964 . 1 1141 404 415 GLU H H 7.981 . 1 1142 404 415 GLU N N 119.738 . 1 1143 406 417 GLN H H 8.543 . 1 1144 406 417 GLN N N 119.645 . 1 1145 407 418 ALA H H 8.812 . 1 1146 407 418 ALA HB H 1.471 . 1 1147 407 418 ALA CB C 18.483 . 1 1148 407 418 ALA N N 125.330 . 1 1149 408 419 VAL H H 8.118 . 1 1150 408 419 VAL HG1 H 0.959 . 1 1151 408 419 VAL HG2 H 0.877 . 1 1152 408 419 VAL CG1 C 23.249 . 1 1153 408 419 VAL CG2 C 21.271 . 1 1154 408 419 VAL N N 118.857 . 1 1155 409 420 GLU H H 8.042 . 1 1156 409 420 GLU N N 119.174 . 1 1157 410 421 ALA H H 7.800 . 1 1158 410 421 ALA HB H 1.395 . 1 1159 410 421 ALA CB C 17.215 . 1 1160 410 421 ALA N N 123.371 . 1 1161 411 422 VAL H H 7.667 . 1 1162 411 422 VAL HG1 H 0.755 . 1 1163 411 422 VAL HG2 H 1.009 . 1 1164 411 422 VAL CG1 C 25.729 . 1 1165 411 422 VAL CG2 C 23.188 . 1 1166 411 422 VAL N N 120.434 . 1 1167 412 423 LEU H H 8.432 . 1 1168 412 423 LEU HD1 H 0.758 . 1 1169 412 423 LEU HD2 H 0.713 . 1 1170 412 423 LEU CD1 C 25.624 . 1 1171 412 423 LEU CD2 C 23.963 . 1 1172 412 423 LEU N N 119.994 . 1 1173 413 424 ALA H H 7.559 . 1 1174 413 424 ALA HB H 1.480 . 1 1175 413 424 ALA CB C 18.281 . 1 1176 413 424 ALA N N 118.458 . 1 1177 414 425 LYS H H 7.091 . 1 1178 414 425 LYS N N 115.187 . 1 1179 415 426 ALA H H 7.098 . 1 1180 415 426 ALA HB H 1.247 . 1 1181 415 426 ALA CB C 19.744 . 1 1182 415 426 ALA N N 121.992 . 1 1183 416 427 LYS H H 8.629 . 1 1184 416 427 LYS N N 121.435 . 1 1185 417 428 VAL H H 8.368 . 1 1186 417 428 VAL HG1 H 0.929 . 1 1187 417 428 VAL HG2 H 0.804 . 1 1188 417 428 VAL CG1 C 20.496 . 1 1189 417 428 VAL CG2 C 21.494 . 1 1190 417 428 VAL N N 129.532 . 1 1191 418 429 THR H H 8.891 . 1 1192 418 429 THR N N 124.176 . 1 1193 419 430 GLU H H 8.706 . 1 1194 419 430 GLU N N 124.517 . 1 1195 420 431 LYS H H 8.240 . 1 1196 420 431 LYS N N 124.641 . 1 1197 421 432 GLU H H 9.112 . 1 1198 421 432 GLU N N 131.008 . 1 1199 422 433 THR H H 8.405 . 1 1200 422 433 THR N N 120.786 . 1 1201 423 434 THR H H 8.461 . 1 1202 423 434 THR N N 113.115 . 1 1203 424 435 PHE H H 9.821 . 1 1204 424 435 PHE N N 124.792 . 1 1205 425 436 ASN H H 9.325 . 1 1206 425 436 ASN N N 116.304 . 1 1207 426 437 GLU H H 7.623 . 1 1208 426 437 GLU N N 118.977 . 1 1209 427 438 LEU H H 7.885 . 1 1210 427 438 LEU HD1 H 0.710 . 1 1211 427 438 LEU HD2 H 0.874 . 1 1212 427 438 LEU CD1 C 26.925 . 1 1213 427 438 LEU CD2 C 24.122 . 1 1214 427 438 LEU N N 120.193 . 1 1215 428 439 MET HE H 1.670 . 1 1216 428 439 MET CE C 17.387 . 1 1217 429 440 ASN H H 7.550 . 1 1218 429 440 ASN N N 117.460 . 1 1219 430 441 GLN H H 7.738 . 1 1220 430 441 GLN N N 119.385 . 1 1221 431 442 GLN H H 8.092 . 1 1222 431 442 GLN N N 121.369 . 1 1223 432 443 ALA H H 7.859 . 1 1224 432 443 ALA HB H 1.314 . 1 1225 432 443 ALA CB C 20.125 . 1 1226 432 443 ALA N N 131.257 . 1 stop_ save_