data_25707 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Methyl resonances of ubiquitin in complex with R0RBR domain (141-465) of parkin ; _BMRB_accession_number 25707 _BMRB_flat_file_name bmr25707.str _Entry_type original _Submission_date 2015-07-14 _Accession_date 2015-07-14 _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 Shaw Gary S. . 2 Condos Tara E.C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 45 "13C chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-09 update BMRB 'update entry citation' 2015-08-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25708 'Ub S65E' 25709 'Ub S65E in complex with parkin R0RBR' 4769 'Backbone 1H, 13C and 15N assignments for yeast ubiquitin at pH 7.5' stop_ _Original_release_date 2015-08-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Disruption of the autoinhibited state primes the E3 ligase parkin for activation and catalysis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26254304 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumar Atul . . 2 Aguirre Jacob D. . 3 Condos Tara EC . 4 Martinez-Torres 'R. Julio' . . 5 Chaugule Viduth K. . 6 Toth Rachel . . 7 Sundaramoorthy Ramasubramanian . . 8 Mercier Pascal . . 9 Knebel Axel . . 10 Spratt Donald E. . 11 Barber Kathryn R. . 12 Shaw Gary S. . 13 Walden Helen . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_volume 34 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2506 _Page_last 2521 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ub in complex with parkin R0RBR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ub $Ub 'parkin R0RBR' $Parkin_R0RBR_(141-465) 'ZINC ION 1' $entity_ZN 'ZINC ION 2' $entity_ZN 'ZINC ION 3' $entity_ZN 'ZINC ION 4' $entity_ZN 'ZINC ION 5' $entity_ZN 'ZINC ION 6' $entity_ZN 'ZINC ION 7' $entity_ZN 'ZINC ION 8' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ub _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ub _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; SNAMQIFVKTLTGKTITLEV ESSDTIDNVKSKIQDKEGIP PDQQRLIFAGKQLEDGRTLS DYNIQKESTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 SER 2 -1 ASN 3 0 ALA 4 1 MET 5 2 GLN 6 3 ILE 7 4 PHE 8 5 VAL 9 6 LYS 10 7 THR 11 8 LEU 12 9 THR 13 10 GLY 14 11 LYS 15 12 THR 16 13 ILE 17 14 THR 18 15 LEU 19 16 GLU 20 17 VAL 21 18 GLU 22 19 SER 23 20 SER 24 21 ASP 25 22 THR 26 23 ILE 27 24 ASP 28 25 ASN 29 26 VAL 30 27 LYS 31 28 SER 32 29 LYS 33 30 ILE 34 31 GLN 35 32 ASP 36 33 LYS 37 34 GLU 38 35 GLY 39 36 ILE 40 37 PRO 41 38 PRO 42 39 ASP 43 40 GLN 44 41 GLN 45 42 ARG 46 43 LEU 47 44 ILE 48 45 PHE 49 46 ALA 50 47 GLY 51 48 LYS 52 49 GLN 53 50 LEU 54 51 GLU 55 52 ASP 56 53 GLY 57 54 ARG 58 55 THR 59 56 LEU 60 57 SER 61 58 ASP 62 59 TYR 63 60 ASN 64 61 ILE 65 62 GLN 66 63 LYS 67 64 GLU 68 65 SER 69 66 THR 70 67 LEU 71 68 HIS 72 69 LEU 73 70 VAL 74 71 LEU 75 72 ARG 76 73 LEU 77 74 ARG 78 75 GLY 79 76 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Parkin_R0RBR_(141-465) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Parkin_R0RBR_(141-465) _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details '8 zinc atoms coordinated by cysteines' _Residue_count 325 _Mol_residue_sequence ; SIYNSFYVYCKGPCQRVQPG KLRVQCSTCRQATLTLTQGP SCWDDVLIPNRMSGECQSPH CPGTSAEFFFKCGAHPTSDK ETSVALHLIATNSRNITCIT CTDVRSPVLVFQCNSRHVIC LDCFHLYCVTRLNDRQFVHD PQLGYSLPCVAGCPNSLIKE LHHFRILGEEQYNRYQQYGA EECVLQMGGVLCPRPGCGAG LLPEPDQRKVTCEGGNGLGC GFAFCRECKEAYHEGECSAV FEASGTTTQAYRVDERAAEQ ARWEAASKETIKKTTKPCPR CHVPVEKNGGCMHMKCPQPQ CRLEWCWNCGCEWNRVCMGD HWFDV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 141 SER 2 142 ILE 3 143 TYR 4 144 ASN 5 145 SER 6 146 PHE 7 147 TYR 8 148 VAL 9 149 TYR 10 150 CYS 11 151 LYS 12 152 GLY 13 153 PRO 14 154 CYS 15 155 GLN 16 156 ARG 17 157 VAL 18 158 GLN 19 159 PRO 20 160 GLY 21 161 LYS 22 162 LEU 23 163 ARG 24 164 VAL 25 165 GLN 26 166 CYS 27 167 SER 28 168 THR 29 169 CYS 30 170 ARG 31 171 GLN 32 172 ALA 33 173 THR 34 174 LEU 35 175 THR 36 176 LEU 37 177 THR 38 178 GLN 39 179 GLY 40 180 PRO 41 181 SER 42 182 CYS 43 183 TRP 44 184 ASP 45 185 ASP 46 186 VAL 47 187 LEU 48 188 ILE 49 189 PRO 50 190 ASN 51 191 ARG 52 192 MET 53 193 SER 54 194 GLY 55 195 GLU 56 196 CYS 57 197 GLN 58 198 SER 59 199 PRO 60 200 HIS 61 201 CYS 62 202 PRO 63 203 GLY 64 204 THR 65 205 SER 66 206 ALA 67 207 GLU 68 208 PHE 69 209 PHE 70 210 PHE 71 211 LYS 72 212 CYS 73 213 GLY 74 214 ALA 75 215 HIS 76 216 PRO 77 217 THR 78 218 SER 79 219 ASP 80 220 LYS 81 221 GLU 82 222 THR 83 223 SER 84 224 VAL 85 225 ALA 86 226 LEU 87 227 HIS 88 228 LEU 89 229 ILE 90 230 ALA 91 231 THR 92 232 ASN 93 233 SER 94 234 ARG 95 235 ASN 96 236 ILE 97 237 THR 98 238 CYS 99 239 ILE 100 240 THR 101 241 CYS 102 242 THR 103 243 ASP 104 244 VAL 105 245 ARG 106 246 SER 107 247 PRO 108 248 VAL 109 249 LEU 110 250 VAL 111 251 PHE 112 252 GLN 113 253 CYS 114 254 ASN 115 255 SER 116 256 ARG 117 257 HIS 118 258 VAL 119 259 ILE 120 260 CYS 121 261 LEU 122 262 ASP 123 263 CYS 124 264 PHE 125 265 HIS 126 266 LEU 127 267 TYR 128 268 CYS 129 269 VAL 130 270 THR 131 271 ARG 132 272 LEU 133 273 ASN 134 274 ASP 135 275 ARG 136 276 GLN 137 277 PHE 138 278 VAL 139 279 HIS 140 280 ASP 141 281 PRO 142 282 GLN 143 283 LEU 144 284 GLY 145 285 TYR 146 286 SER 147 287 LEU 148 288 PRO 149 289 CYS 150 290 VAL 151 291 ALA 152 292 GLY 153 293 CYS 154 294 PRO 155 295 ASN 156 296 SER 157 297 LEU 158 298 ILE 159 299 LYS 160 300 GLU 161 301 LEU 162 302 HIS 163 303 HIS 164 304 PHE 165 305 ARG 166 306 ILE 167 307 LEU 168 308 GLY 169 309 GLU 170 310 GLU 171 311 GLN 172 312 TYR 173 313 ASN 174 314 ARG 175 315 TYR 176 316 GLN 177 317 GLN 178 318 TYR 179 319 GLY 180 320 ALA 181 321 GLU 182 322 GLU 183 323 CYS 184 324 VAL 185 325 LEU 186 326 GLN 187 327 MET 188 328 GLY 189 329 GLY 190 330 VAL 191 331 LEU 192 332 CYS 193 333 PRO 194 334 ARG 195 335 PRO 196 336 GLY 197 337 CYS 198 338 GLY 199 339 ALA 200 340 GLY 201 341 LEU 202 342 LEU 203 343 PRO 204 344 GLU 205 345 PRO 206 346 ASP 207 347 GLN 208 348 ARG 209 349 LYS 210 350 VAL 211 351 THR 212 352 CYS 213 353 GLU 214 354 GLY 215 355 GLY 216 356 ASN 217 357 GLY 218 358 LEU 219 359 GLY 220 360 CYS 221 361 GLY 222 362 PHE 223 363 ALA 224 364 PHE 225 365 CYS 226 366 ARG 227 367 GLU 228 368 CYS 229 369 LYS 230 370 GLU 231 371 ALA 232 372 TYR 233 373 HIS 234 374 GLU 235 375 GLY 236 376 GLU 237 377 CYS 238 378 SER 239 379 ALA 240 380 VAL 241 381 PHE 242 382 GLU 243 383 ALA 244 384 SER 245 385 GLY 246 386 THR 247 387 THR 248 388 THR 249 389 GLN 250 390 ALA 251 391 TYR 252 392 ARG 253 393 VAL 254 394 ASP 255 395 GLU 256 396 ARG 257 397 ALA 258 398 ALA 259 399 GLU 260 400 GLN 261 401 ALA 262 402 ARG 263 403 TRP 264 404 GLU 265 405 ALA 266 406 ALA 267 407 SER 268 408 LYS 269 409 GLU 270 410 THR 271 411 ILE 272 412 LYS 273 413 LYS 274 414 THR 275 415 THR 276 416 LYS 277 417 PRO 278 418 CYS 279 419 PRO 280 420 ARG 281 421 CYS 282 422 HIS 283 423 VAL 284 424 PRO 285 425 VAL 286 426 GLU 287 427 LYS 288 428 ASN 289 429 GLY 290 430 GLY 291 431 CYS 292 432 MET 293 433 HIS 294 434 MET 295 435 LYS 296 436 CYS 297 437 PRO 298 438 GLN 299 439 PRO 300 440 GLN 301 441 CYS 302 442 ARG 303 443 LEU 304 444 GLU 305 445 TRP 306 446 CYS 307 447 TRP 308 448 ASN 309 449 CYS 310 450 GLY 311 451 CYS 312 452 GLU 313 453 TRP 314 454 ASN 315 455 ARG 316 456 VAL 317 457 CYS 318 458 MET 319 459 GLY 320 460 ASP 321 461 HIS 322 462 TRP 323 463 PHE 324 464 ASP 325 465 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? 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 $Ub "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae $Parkin_R0RBR_(141-465) human 9606 Eukaryota Metazoa Homo sapiens 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 $Ub 'recombinant technology' . Escherichia coli . pet28a $Parkin_R0RBR_(141-465) 'recombinant technology' . Escherichia coli . pet-SUMO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ub 145 uM '[U-99% 13C; U-99% 15N]' HEPES 25 mM 'natural abundance' 'Sodium chloride' 100 mM 'natural abundance' TCEP 500 uM 'natural abundance' Imidazole 500 uM 'natural abundance' DSS 100 uM 'natural abundance' $Parkin_R0RBR_(141-465) 435 uM '[U-99% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 8.2.36 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 3.2 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2010.260.15.01 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_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HMQC_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC aliphatic' _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 298.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; Ub methyl chemical shifts (parkin R0RBR-bound) were assigned by comparison to free WT Ub (BMRB ID 4769) and following chemical shift pertubations upon incremental parkin R0RBR titrations. ; 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_Ub_methyl_resonances_in_complex_with_parkin_R0RBR _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HMQC aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Ub _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 4 MET HE H 1.6745 0.00325 1 2 1 4 MET CE C 17.5996 0.02000 1 3 3 6 ILE HG2 H 0.6341 0.00325 1 4 3 6 ILE HD1 H 0.6020 0.00325 1 5 3 6 ILE CG2 C 17.8212 0.02000 1 6 3 6 ILE CD1 C 14.2072 0.02000 1 7 5 8 VAL HG1 H 0.7439 0.00325 2 8 5 8 VAL HG2 H 0.7193 0.00325 2 9 5 8 VAL CG1 C 20.9004 0.02000 2 10 5 8 VAL CG2 C 22.2786 0.02000 2 11 7 10 THR HG2 H 1.1680 0.00325 1 12 7 10 THR CG2 C 20.9741 0.02000 1 13 8 11 LEU HD2 H 0.9840 0.00325 2 14 8 11 LEU CD2 C 23.5971 0.02000 2 15 9 12 THR HG2 H 1.2677 0.00325 1 16 9 12 THR CG2 C 22.9757 0.02000 1 17 12 15 THR HG2 H 1.0896 0.00325 1 18 12 15 THR CG2 C 21.7506 0.02000 1 19 13 16 ILE HG2 H 0.8802 0.00325 1 20 13 16 ILE HD1 H 0.7462 0.00325 1 21 13 16 ILE CG2 C 17.7639 0.02000 1 22 13 16 ILE CD1 C 13.7292 0.02000 1 23 14 17 THR HG2 H 1.1230 0.00325 1 24 14 17 THR CG2 C 21.7291 0.02000 1 25 15 18 LEU HD1 H 0.7226 0.00325 2 26 15 18 LEU HD2 H 0.7621 0.00325 2 27 15 18 LEU CD1 C 27.3364 0.02000 2 28 15 18 LEU CD2 C 24.2827 0.02000 2 29 17 20 VAL HG1 H 0.6921 0.00325 2 30 17 20 VAL HG2 H 0.4620 0.00325 2 31 17 20 VAL CG1 C 22.3874 0.02000 2 32 17 20 VAL CG2 C 19.3667 0.02000 2 33 22 25 THR HG2 H 1.2587 0.00325 1 34 22 25 THR CG2 C 22.2766 0.02000 1 35 23 26 ILE HG2 H 0.7890 0.00325 1 36 23 26 ILE HD1 H 0.5865 0.00325 1 37 23 26 ILE CG2 C 18.1490 0.02000 1 38 23 26 ILE CD1 C 9.6040 0.02000 1 39 26 29 VAL HG1 H 0.9195 0.00325 2 40 26 29 VAL HG2 H 0.7044 0.00325 2 41 26 29 VAL CG1 C 23.0885 0.02000 2 42 26 29 VAL CG2 C 21.5109 0.02000 2 43 30 33 ILE HG2 H 0.6929 0.00325 1 44 30 33 ILE HD1 H 0.9047 0.00325 1 45 30 33 ILE CG2 C 17.0141 0.02000 1 46 30 33 ILE CD1 C 15.1857 0.02000 1 47 36 39 ILE HG2 H 0.9071 0.00325 1 48 36 39 ILE HD1 H 0.7141 0.00325 1 49 36 39 ILE CG2 C 17.7156 0.02000 1 50 36 39 ILE CD1 C 14.5694 0.02000 1 51 43 46 LEU HD1 H 0.6562 0.00325 2 52 43 46 LEU HD2 H 0.7959 0.00325 2 53 43 46 LEU CD1 C 25.9131 0.02000 2 54 43 46 LEU CD2 C 24.2072 0.02000 2 55 44 47 ILE HG2 H 0.7100 0.00325 1 56 44 47 ILE HD1 H 0.6578 0.00325 1 57 44 47 ILE CG2 C 17.1521 0.02000 1 58 44 47 ILE CD1 C 14.2408 0.02000 1 59 46 49 ALA HB H 0.9638 0.00325 1 60 46 49 ALA CB C 16.7367 0.02000 1 61 50 53 LEU HD1 H 0.5279 0.00325 2 62 50 53 LEU HD2 H -0.1529 0.00325 2 63 50 53 LEU CD1 C 26.0432 0.02000 2 64 50 53 LEU CD2 C 19.5816 0.02000 2 65 55 58 THR HG2 H 1.1553 0.00325 1 66 55 58 THR CG2 C 22.3319 0.02000 1 67 56 59 LEU HD1 H 0.7721 0.00325 2 68 56 59 LEU HD2 H 0.6308 0.00325 2 69 56 59 LEU CD1 C 26.5394 0.02000 2 70 56 59 LEU CD2 C 23.1663 0.02000 2 71 61 64 ILE HG13 H -0.2261 0.00325 2 72 61 64 ILE HG2 H 0.5209 0.00325 1 73 61 64 ILE HD1 H 0.4000 0.00325 1 74 61 64 ILE CG1 C 28.2656 0.02000 1 75 61 64 ILE CG2 C 17.3694 0.02000 1 76 61 64 ILE CD1 C 14.0496 0.02000 1 77 66 69 THR HG2 H 0.8208 0.00325 1 78 66 69 THR CG2 C 21.5198 0.02000 1 79 67 70 LEU HD1 H 0.6628 0.00325 2 80 67 70 LEU HD2 H 0.6993 0.00325 2 81 67 70 LEU CD1 C 25.3950 0.02000 2 82 67 70 LEU CD2 C 24.8156 0.02000 2 83 69 72 LEU HD2 H 0.8578 0.00325 2 84 69 72 LEU CD2 C 23.8646 0.02000 2 85 70 73 VAL HG2 H 0.7163 0.00325 2 86 70 73 VAL CG2 C 20.3199 0.02000 2 87 71 74 LEU HD1 H 0.8546 0.00325 2 88 71 74 LEU CD1 C 25.4690 0.02000 2 89 73 76 LEU HD1 H 0.9754 0.00325 2 90 73 76 LEU CD1 C 26.2008 0.02000 2 stop_ save_