data_26750 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cytochrome P450 MycG ; _BMRB_accession_number 26750 _BMRB_flat_file_name bmr26750.str _Entry_type original _Submission_date 2016-02-29 _Accession_date 2016-02-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone 1H, 13C, 15N resonance assignments' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tietz Drew R. . 2 Pochapsky Thomas C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 288 "13C chemical shifts" 562 "15N chemical shifts" 285 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-11 original BMRB . stop_ _Original_release_date 2016-03-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Conformations and Dynamics of Substrate-Bound Cytochrome P450 MycG ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28488849 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tietz Drew R. . 2 Podust Larissa M. . 3 Sherman David H. . 4 Pochapsky Thomas C. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 56 _Journal_issue 21 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2701 _Page_last 2714 _Year 2017 _Details . loop_ _Keyword 'antibiotic biosynthesis' 'heme protein' metalloenzyme stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MycG-MIV complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MycG $MycG Heme $entity_HEM 'Mycinamicin IV' $entity_MIV stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function monoxygenation stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MycG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MycG _Molecular_mass . _Mol_thiol_state 'all other bound' loop_ _Biological_function 'Biosynthetic monooxygenase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 397 _Mol_residue_sequence ; MTSAEPRAYPFNDVHGLTLA GRYGELQETEPVSRVRPPYG EEAWLVTRYEDVRAVLGDGR FVRGPSMTRDEPRTRPEMVK GGLLSMDPPEHSRLRRLVVK AFTARRAESLRPRAREIAHE LVDQMAATGQPADLVAMFAR QLPVRVICELLGVPSADHDR FTRWSGAFLSTAEVTAEEMQ EAAEQAYAYMGDLIDRRRKE PTDDLVSALVQARDQQDSLS EQELLDLAIGLLVAGYESTT TQIADFVYLLMTRPELRRQL LDRPELIPSAVEELTRWVPL GVGTAFPRYAVEDVTLRGVT IRAGEPVLASTGAANRDQAQ FPDADRIDVDRTPNQHLGFG HGVHHCLGAPLARVELQVAL EVLLQRLPGIRLGIPETQLR WSEGMLLRGPLELPVVW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 THR 3 3 SER 4 4 ALA 5 5 GLU 6 6 PRO 7 7 ARG 8 8 ALA 9 9 TYR 10 10 PRO 11 11 PHE 12 12 ASN 13 13 ASP 14 14 VAL 15 15 HIS 16 16 GLY 17 17 LEU 18 18 THR 19 19 LEU 20 20 ALA 21 21 GLY 22 22 ARG 23 23 TYR 24 24 GLY 25 25 GLU 26 26 LEU 27 27 GLN 28 28 GLU 29 29 THR 30 30 GLU 31 31 PRO 32 32 VAL 33 33 SER 34 34 ARG 35 35 VAL 36 36 ARG 37 37 PRO 38 38 PRO 39 39 TYR 40 40 GLY 41 41 GLU 42 42 GLU 43 43 ALA 44 44 TRP 45 45 LEU 46 46 VAL 47 47 THR 48 48 ARG 49 49 TYR 50 50 GLU 51 51 ASP 52 52 VAL 53 53 ARG 54 54 ALA 55 55 VAL 56 56 LEU 57 57 GLY 58 58 ASP 59 59 GLY 60 60 ARG 61 61 PHE 62 62 VAL 63 63 ARG 64 64 GLY 65 65 PRO 66 66 SER 67 67 MET 68 68 THR 69 69 ARG 70 70 ASP 71 71 GLU 72 72 PRO 73 73 ARG 74 74 THR 75 75 ARG 76 76 PRO 77 77 GLU 78 78 MET 79 79 VAL 80 80 LYS 81 81 GLY 82 82 GLY 83 83 LEU 84 84 LEU 85 85 SER 86 86 MET 87 87 ASP 88 88 PRO 89 89 PRO 90 90 GLU 91 91 HIS 92 92 SER 93 93 ARG 94 94 LEU 95 95 ARG 96 96 ARG 97 97 LEU 98 98 VAL 99 99 VAL 100 100 LYS 101 101 ALA 102 102 PHE 103 103 THR 104 104 ALA 105 105 ARG 106 106 ARG 107 107 ALA 108 108 GLU 109 109 SER 110 110 LEU 111 111 ARG 112 112 PRO 113 113 ARG 114 114 ALA 115 115 ARG 116 116 GLU 117 117 ILE 118 118 ALA 119 119 HIS 120 120 GLU 121 121 LEU 122 122 VAL 123 123 ASP 124 124 GLN 125 125 MET 126 126 ALA 127 127 ALA 128 128 THR 129 129 GLY 130 130 GLN 131 131 PRO 132 132 ALA 133 133 ASP 134 134 LEU 135 135 VAL 136 136 ALA 137 137 MET 138 138 PHE 139 139 ALA 140 140 ARG 141 141 GLN 142 142 LEU 143 143 PRO 144 144 VAL 145 145 ARG 146 146 VAL 147 147 ILE 148 148 CYS 149 149 GLU 150 150 LEU 151 151 LEU 152 152 GLY 153 153 VAL 154 154 PRO 155 155 SER 156 156 ALA 157 157 ASP 158 158 HIS 159 159 ASP 160 160 ARG 161 161 PHE 162 162 THR 163 163 ARG 164 164 TRP 165 165 SER 166 166 GLY 167 167 ALA 168 168 PHE 169 169 LEU 170 170 SER 171 171 THR 172 172 ALA 173 173 GLU 174 174 VAL 175 175 THR 176 176 ALA 177 177 GLU 178 178 GLU 179 179 MET 180 180 GLN 181 181 GLU 182 182 ALA 183 183 ALA 184 184 GLU 185 185 GLN 186 186 ALA 187 187 TYR 188 188 ALA 189 189 TYR 190 190 MET 191 191 GLY 192 192 ASP 193 193 LEU 194 194 ILE 195 195 ASP 196 196 ARG 197 197 ARG 198 198 ARG 199 199 LYS 200 200 GLU 201 201 PRO 202 202 THR 203 203 ASP 204 204 ASP 205 205 LEU 206 206 VAL 207 207 SER 208 208 ALA 209 209 LEU 210 210 VAL 211 211 GLN 212 212 ALA 213 213 ARG 214 214 ASP 215 215 GLN 216 216 GLN 217 217 ASP 218 218 SER 219 219 LEU 220 220 SER 221 221 GLU 222 222 GLN 223 223 GLU 224 224 LEU 225 225 LEU 226 226 ASP 227 227 LEU 228 228 ALA 229 229 ILE 230 230 GLY 231 231 LEU 232 232 LEU 233 233 VAL 234 234 ALA 235 235 GLY 236 236 TYR 237 237 GLU 238 238 SER 239 239 THR 240 240 THR 241 241 THR 242 242 GLN 243 243 ILE 244 244 ALA 245 245 ASP 246 246 PHE 247 247 VAL 248 248 TYR 249 249 LEU 250 250 LEU 251 251 MET 252 252 THR 253 253 ARG 254 254 PRO 255 255 GLU 256 256 LEU 257 257 ARG 258 258 ARG 259 259 GLN 260 260 LEU 261 261 LEU 262 262 ASP 263 263 ARG 264 264 PRO 265 265 GLU 266 266 LEU 267 267 ILE 268 268 PRO 269 269 SER 270 270 ALA 271 271 VAL 272 272 GLU 273 273 GLU 274 274 LEU 275 275 THR 276 276 ARG 277 277 TRP 278 278 VAL 279 279 PRO 280 280 LEU 281 281 GLY 282 282 VAL 283 283 GLY 284 284 THR 285 285 ALA 286 286 PHE 287 287 PRO 288 288 ARG 289 289 TYR 290 290 ALA 291 291 VAL 292 292 GLU 293 293 ASP 294 294 VAL 295 295 THR 296 296 LEU 297 297 ARG 298 298 GLY 299 299 VAL 300 300 THR 301 301 ILE 302 302 ARG 303 303 ALA 304 304 GLY 305 305 GLU 306 306 PRO 307 307 VAL 308 308 LEU 309 309 ALA 310 310 SER 311 311 THR 312 312 GLY 313 313 ALA 314 314 ALA 315 315 ASN 316 316 ARG 317 317 ASP 318 318 GLN 319 319 ALA 320 320 GLN 321 321 PHE 322 322 PRO 323 323 ASP 324 324 ALA 325 325 ASP 326 326 ARG 327 327 ILE 328 328 ASP 329 329 VAL 330 330 ASP 331 331 ARG 332 332 THR 333 333 PRO 334 334 ASN 335 335 GLN 336 336 HIS 337 337 LEU 338 338 GLY 339 339 PHE 340 340 GLY 341 341 HIS 342 342 GLY 343 343 VAL 344 344 HIS 345 345 HIS 346 346 CYS 347 347 LEU 348 348 GLY 349 349 ALA 350 350 PRO 351 351 LEU 352 352 ALA 353 353 ARG 354 354 VAL 355 355 GLU 356 356 LEU 357 357 GLN 358 358 VAL 359 359 ALA 360 360 LEU 361 361 GLU 362 362 VAL 363 363 LEU 364 364 LEU 365 365 GLN 366 366 ARG 367 367 LEU 368 368 PRO 369 369 GLY 370 370 ILE 371 371 ARG 372 372 LEU 373 373 GLY 374 374 ILE 375 375 PRO 376 376 GLU 377 377 THR 378 378 GLN 379 379 LEU 380 380 ARG 381 381 TRP 382 382 SER 383 383 GLU 384 384 GLY 385 385 MET 386 386 LEU 387 387 LEU 388 388 ARG 389 389 GLY 390 390 PRO 391 391 LEU 392 392 GLU 393 393 LEU 394 394 PRO 395 395 VAL 396 396 VAL 397 397 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP Q59523 MycG . . . . . PDB 2Y46 MycG . . . . . stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'PROTOPORPHYRIN IX CONTAINING FE' _BMRB_code HEM _PDB_code HEM _Molecular_mass 616.487 _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 CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA 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 SING CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? stop_ save_ save_MIV _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'MYCINAMICIN IV' _BMRB_code MIV _PDB_code MIV _Molecular_mass 695.880 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O5 O5 O . 0 . ? C24 C24 C . 0 . ? C23 C23 C . 0 . ? C22 C22 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C11 C11 C . 0 . ? O2 O2 O . 0 . ? C12 C12 C . 0 . ? O4 O4 O . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C17 C17 C . 0 . ? C14 C14 C . 0 . ? N N N . 0 . ? C16 C16 C . 0 . ? C15 C15 C . 0 . ? C13 C13 C . 0 . ? O3 O3 O . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C8 C8 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C5 C5 C . 0 . ? O1 O1 O . 0 . ? C4 C4 C . 0 . ? C3 C3 C . 0 . ? C2 C2 C . 0 . ? C1 C1 C . 0 . ? O6 O6 O . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? O7 O7 O . 0 . ? C30 C30 C . 0 . ? O11 O11 O . 0 . ? C36 C36 C . 0 . ? C37 C37 C . 0 . ? C35 C35 C . 0 . ? O10 O10 O . 0 . ? C33 C33 C . 0 . ? O9 O9 O . 0 . ? C34 C34 C . 0 . ? C31 C31 C . 0 . ? O8 O8 O . 0 . ? C32 C32 C . 0 . ? H23 H23 H . 0 . ? H22 H22 H . 0 . ? H20 H20 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H213 H213 H . 0 . ? H11 H11 H . 0 . ? H9 H9 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H18 H18 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H14 H14 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H163 H163 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H153 H153 H . 0 . ? H3 H3 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H103 H103 H . 0 . ? H81C H81C H . 0 . ? H82C H82C H . 0 . ? H6 H6 H . 0 . ? H71C H71C H . 0 . ? H72C H72C H . 0 . ? H73C H73C H . 0 . ? H4 H4 H . 0 . ? HA HA H . 0 . ? H2 H2 H . 0 . ? H1 H1 H . 0 . ? H28 H28 H . 0 . ? H25 H25 H . 0 . ? H261 H261 H . 0 . ? H262 H262 H . 0 . ? H271 H271 H . 0 . ? H272 H272 H . 0 . ? H273 H273 H . 0 . ? H291 H291 H . 0 . ? H292 H292 H . 0 . ? H30 H30 H . 0 . ? H31 H31 H . 0 . ? H36 H36 H . 0 . ? H371 H371 H . 0 . ? H372 H372 H . 0 . ? H373 H373 H . 0 . ? H35 H35 H . 0 . ? H10 H10 H . 0 . ? H33 H33 H . 0 . ? H341 H341 H . 0 . ? H342 H342 H . 0 . ? H343 H343 H . 0 . ? H321 H321 H . 0 . ? H322 H322 H . 0 . ? H323 H323 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 O5 C24 ? ? SING C24 C23 ? ? SING C24 O6 ? ? DOUB C23 C22 ? ? SING C22 C20 ? ? SING C20 C21 ? ? SING C20 C11 ? ? SING C11 O2 ? ? SING C11 C9 ? ? SING O2 C12 ? ? SING C12 O4 ? ? SING C12 C13 ? ? SING O4 C18 ? ? SING C18 C19 ? ? SING C18 C17 ? ? SING C17 C14 ? ? SING C14 N ? ? SING C14 C13 ? ? SING N C16 ? ? SING N C15 ? ? SING C13 O3 ? ? SING C9 C10 ? ? SING C9 C8 ? ? SING C8 C6 ? ? SING C6 C7 ? ? SING C6 C5 ? ? DOUB C5 O1 ? ? SING C5 C4 ? ? DOUB C4 C3 ? ? SING C3 C2 ? ? DOUB C2 C1 ? ? SING C1 C28 ? ? SING O6 C25 ? ? SING C25 C26 ? ? SING C25 C28 ? ? SING C26 C27 ? ? SING C28 C29 ? ? SING C29 O7 ? ? SING O7 C30 ? ? SING C30 O11 ? ? SING C30 C31 ? ? SING O11 C36 ? ? SING C36 C37 ? ? SING C36 C35 ? ? SING C35 O10 ? ? SING C35 C33 ? ? SING C33 O9 ? ? SING C33 C31 ? ? SING O9 C34 ? ? SING C31 O8 ? ? SING O8 C32 ? ? SING C23 H23 ? ? SING C22 H22 ? ? SING C20 H20 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C21 H213 ? ? SING C11 H11 ? ? SING C9 H9 ? ? SING C12 H12 ? ? SING C13 H13 ? ? SING C18 H18 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C14 H14 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C16 H163 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C15 H153 ? ? SING O3 H3 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C10 H103 ? ? SING C8 H81C ? ? SING C8 H82C ? ? SING C6 H6 ? ? SING C7 H71C ? ? SING C7 H72C ? ? SING C7 H73C ? ? SING C4 H4 ? ? SING C3 HA ? ? SING C2 H2 ? ? SING C1 H1 ? ? SING C28 H28 ? ? SING C25 H25 ? ? SING C26 H261 ? ? SING C26 H262 ? ? SING C27 H271 ? ? SING C27 H272 ? ? SING C27 H273 ? ? SING C29 H291 ? ? SING C29 H292 ? ? SING C30 H30 ? ? SING C31 H31 ? ? SING C36 H36 ? ? SING C37 H371 ? ? SING C37 H372 ? ? SING C37 H373 ? ? SING C35 H35 ? ? SING O10 H10 ? ? SING C33 H33 ? ? SING C34 H341 ? ? SING C34 H342 ? ? SING C34 H343 ? ? SING C32 H321 ? ? SING C32 H322 ? ? SING C32 H323 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MycG 'high GC Gram+' 28040 Bacteria . Micromonospora griseorubida 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 $MycG 'recombinant technology' . Escherichia coli . pDNC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'oxidized (Fe+3) 0.4 mM MycG with substrate bound' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MycG 0.4 mM '[U-13C; U-15N; U-2H]' $entity_HEM 0.4 mM 'natural abundance' $entity_MIV 0.4 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'reduced (Fe+2) 0.4 mM MycG with substrate bound, carbonmonoxy-ligated heme' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MycG 0.4 mM '[U-13C; U-15N; U-2H]' $entity_HEM 0.4 mM 'natural abundance' $entity_MIV 0.4 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 7.4 . pH pressure 1 . atm temperature 298 . 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' 0.2 . M pH 7.4 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Referenced to internal H2O standard' 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 protons ppm 4.68 external indirect . . . 0.25144953 water H 1 protons ppm 4.68 internal indirect . . . 1.0 DSS N 15 protons ppm 4.68 external indirect . . . 0.10136226982 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MycG _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 2 2 THR CA C 63.0 0.2 1 2 2 2 THR CB C 71.6 0.2 1 3 3 3 SER H H 7.91 0.05 1 4 3 3 SER CA C 57.8 0.2 1 5 3 3 SER CB C 64.2 0.2 1 6 3 3 SER N N 122.6 0.1 1 7 4 4 ALA H H 8.29 0.05 1 8 4 4 ALA CA C 51.8 0.2 1 9 4 4 ALA CB C 18.5 0.2 1 10 4 4 ALA N N 126.6 0.1 1 11 5 5 GLU H H 8.15 0.05 1 12 5 5 GLU CA C 53.5 0.2 1 13 5 5 GLU CB C 29.0 0.2 1 14 5 5 GLU N N 121.9 0.1 1 15 6 6 PRO CA C 61.8 0.2 1 16 7 7 ARG H H 7.67 0.05 1 17 7 7 ARG CA C 55.5 0.2 1 18 7 7 ARG CB C 30.8 0.2 1 19 7 7 ARG N N 121.4 0.1 1 20 8 8 ALA H H 8.39 0.05 1 21 8 8 ALA CA C 52.8 0.2 1 22 8 8 ALA CB C 17.6 0.2 1 23 8 8 ALA N N 126.1 0.1 1 24 9 9 TYR H H 7.41 0.05 1 25 9 9 TYR CA C 55.7 0.2 1 26 9 9 TYR CB C 44.4 0.2 1 27 9 9 TYR N N 126.5 0.1 1 28 10 10 PRO CA C 62.6 0.2 1 29 11 11 PHE H H 8.14 0.05 1 30 11 11 PHE CA C 55.1 0.2 1 31 11 11 PHE N N 121.8 0.1 1 32 12 12 ASN HD21 H 6.61 0.05 2 33 12 12 ASN HD22 H 7.69 0.05 2 34 12 12 ASN ND2 N 109.2 0.1 1 35 13 13 ASP CB C 40.4 0.2 1 36 14 14 VAL H H 8.24 0.05 1 37 14 14 VAL CA C 62.7 0.2 1 38 14 14 VAL CB C 29.8 0.2 1 39 14 14 VAL N N 121.7 0.1 1 40 15 15 HIS H H 7.93 0.05 1 41 15 15 HIS CA C 53.9 0.2 1 42 15 15 HIS CB C 31.6 0.2 1 43 15 15 HIS N N 121.0 0.1 1 44 16 16 GLY H H 6.40 0.05 1 45 16 16 GLY CA C 42.9 0.2 1 46 16 16 GLY N N 110.3 0.1 1 47 17 17 LEU H H 7.47 0.05 1 48 17 17 LEU CA C 51.8 0.2 1 49 17 17 LEU CB C 41.7 0.2 1 50 17 17 LEU N N 111.3 0.1 1 51 19 19 LEU CA C 53.0 0.2 1 52 19 19 LEU CB C 40.8 0.2 1 53 20 20 ALA H H 8.63 0.05 1 54 20 20 ALA CA C 53.1 0.2 1 55 20 20 ALA CB C 18.1 0.2 1 56 20 20 ALA N N 131.6 0.1 1 57 21 21 GLY H H 8.69 0.05 1 58 21 21 GLY CA C 46.0 0.2 1 59 21 21 GLY N N 112.4 0.1 1 60 22 22 ARG H H 7.82 0.05 1 61 22 22 ARG CA C 56.3 0.2 1 62 22 22 ARG CB C 28.1 0.2 1 63 22 22 ARG N N 119.0 0.1 1 64 23 23 TYR H H 7.10 0.05 1 65 23 23 TYR CA C 63.6 0.2 1 66 23 23 TYR CB C 37.5 0.2 1 67 23 23 TYR N N 113.6 0.1 1 68 24 24 GLY H H 7.95 0.05 1 69 24 24 GLY CA C 46.2 0.2 1 70 24 24 GLY N N 107.9 0.1 1 71 25 25 GLU H H 7.04 0.05 1 72 25 25 GLU CA C 58.3 0.2 1 73 25 25 GLU CB C 28.6 0.2 1 74 25 25 GLU N N 121.5 0.1 1 75 26 26 LEU H H 8.14 0.05 1 76 26 26 LEU CA C 57.2 0.2 1 77 26 26 LEU CB C 39.1 0.2 1 78 26 26 LEU N N 121.6 0.1 1 79 27 27 GLN H H 8.68 0.05 1 80 27 27 GLN CA C 59.1 0.2 1 81 27 27 GLN CB C 26.9 0.2 1 82 27 27 GLN N N 117.8 0.1 1 83 28 28 GLU H H 7.17 0.05 1 84 28 28 GLU CA C 58.2 0.2 1 85 28 28 GLU CB C 30.0 0.2 1 86 28 28 GLU N N 114.5 0.1 1 87 29 29 THR H H 7.98 0.05 1 88 29 29 THR CA C 62.7 0.2 1 89 29 29 THR CB C 71.3 0.2 1 90 29 29 THR N N 107.7 0.1 1 91 30 30 GLU H H 9.12 0.05 1 92 30 30 GLU CA C 54.6 0.2 1 93 30 30 GLU CB C 29.5 0.2 1 94 30 30 GLU N N 125.0 0.1 1 95 31 31 PRO CA C 64.8 0.2 1 96 32 32 VAL H H 8.05 0.05 1 97 32 32 VAL CA C 61.7 0.2 1 98 32 32 VAL CB C 31.7 0.2 1 99 32 32 VAL N N 123.0 0.1 1 100 33 33 SER H H 8.87 0.05 1 101 33 33 SER CA C 57.3 0.2 1 102 33 33 SER CB C 65.8 0.2 1 103 33 33 SER N N 122.6 0.1 1 104 34 34 ARG H H 9.21 0.05 1 105 34 34 ARG CA C 53.1 0.2 1 106 34 34 ARG CB C 29.7 0.2 1 107 34 34 ARG N N 120.9 0.1 1 108 35 35 VAL H H 8.92 0.05 1 109 35 35 VAL CA C 58.0 0.2 1 110 35 35 VAL CB C 36.1 0.2 1 111 35 35 VAL N N 115.8 0.1 1 112 36 36 ARG H H 8.30 0.05 1 113 36 36 ARG CA C 51.3 0.2 1 114 36 36 ARG CB C 31.2 0.2 1 115 36 36 ARG N N 121.4 0.1 1 116 38 38 PRO CA C 64.1 0.2 1 117 38 38 PRO CB C 30.4 0.2 1 118 39 39 TYR H H 7.07 0.05 1 119 39 39 TYR CA C 55.3 0.2 1 120 39 39 TYR CB C 40.3 0.2 1 121 39 39 TYR N N 111.6 0.1 1 122 40 40 GLY H H 8.30 0.05 1 123 40 40 GLY CA C 43.2 0.2 1 124 40 40 GLY N N 106.9 0.1 1 125 41 41 GLU H H 6.88 0.05 1 126 41 41 GLU CA C 56.7 0.2 1 127 41 41 GLU CB C 31.1 0.2 1 128 41 41 GLU N N 116.9 0.1 1 129 42 42 GLU H H 7.48 0.05 1 130 42 42 GLU CA C 56.8 0.2 1 131 42 42 GLU CB C 29.7 0.2 1 132 42 42 GLU N N 115.0 0.1 1 133 43 43 ALA H H 7.99 0.05 1 134 43 43 ALA CA C 50.3 0.2 1 135 43 43 ALA CB C 23.2 0.2 1 136 43 43 ALA N N 119.8 0.1 1 137 44 44 TRP H H 7.80 0.05 1 138 44 44 TRP HE1 H 10.83 0.05 1 139 44 44 TRP CA C 55.5 0.2 1 140 44 44 TRP CB C 30.8 0.2 1 141 44 44 TRP N N 118.6 0.1 1 142 44 44 TRP NE1 N 130.5 0.1 1 143 45 45 LEU H H 9.99 0.05 1 144 45 45 LEU CA C 53.5 0.2 1 145 45 45 LEU CB C 43.9 0.2 1 146 45 45 LEU N N 125.4 0.1 1 147 46 46 VAL H H 8.70 0.05 1 148 46 46 VAL CA C 60.4 0.2 1 149 46 46 VAL CB C 32.9 0.2 1 150 46 46 VAL N N 123.4 0.1 1 151 47 47 THR H H 7.35 0.05 1 152 47 47 THR CA C 61.9 0.2 1 153 47 47 THR CB C 71.3 0.2 1 154 47 47 THR N N 110.0 0.1 1 155 48 48 ARG H H 9.34 0.05 1 156 48 48 ARG CA C 55.8 0.2 1 157 48 48 ARG CB C 29.0 0.2 1 158 48 48 ARG N N 123.8 0.1 1 159 49 49 TYR H H 11.10 0.05 1 160 49 49 TYR CA C 62.7 0.2 1 161 49 49 TYR CB C 36.0 0.2 1 162 49 49 TYR N N 127.1 0.1 1 163 50 50 GLU H H 9.01 0.05 1 164 50 50 GLU CA C 58.4 0.2 1 165 50 50 GLU CB C 29.4 0.2 1 166 50 50 GLU N N 115.3 0.1 1 167 51 51 ASP H H 6.45 0.05 1 168 51 51 ASP CA C 55.8 0.2 1 169 51 51 ASP CB C 39.9 0.2 1 170 51 51 ASP N N 118.5 0.1 1 171 52 52 VAL H H 8.51 0.05 1 172 52 52 VAL CA C 66.3 0.2 1 173 52 52 VAL CB C 30.0 0.2 1 174 52 52 VAL N N 122.8 0.1 1 175 53 53 ARG H H 7.77 0.05 1 176 53 53 ARG CA C 59.4 0.2 1 177 53 53 ARG CB C 28.9 0.2 1 178 53 53 ARG N N 117.7 0.1 1 179 54 54 ALA H H 7.09 0.05 1 180 54 54 ALA CA C 54.7 0.2 1 181 54 54 ALA CB C 17.0 0.2 1 182 54 54 ALA N N 119.1 0.1 1 183 55 55 VAL H H 8.04 0.05 1 184 55 55 VAL CA C 65.1 0.2 1 185 55 55 VAL CB C 30.9 0.2 1 186 55 55 VAL N N 117.9 0.1 1 187 56 56 LEU H H 7.74 0.05 1 188 56 56 LEU CA C 56.5 0.2 1 189 56 56 LEU CB C 40.2 0.2 1 190 56 56 LEU N N 115.3 0.1 1 191 57 57 GLY H H 7.82 0.05 1 192 57 57 GLY CA C 44.7 0.2 1 193 57 57 GLY N N 103.9 0.1 1 194 58 58 ASP H H 7.73 0.05 1 195 58 58 ASP CA C 53.9 0.2 1 196 58 58 ASP CB C 43.0 0.2 1 197 58 58 ASP N N 123.5 0.1 1 198 59 59 GLY H H 8.88 0.05 1 199 59 59 GLY CA C 46.1 0.2 1 200 59 59 GLY N N 115.4 0.1 1 201 60 60 ARG H H 9.08 0.05 1 202 60 60 ARG CA C 56.3 0.2 1 203 60 60 ARG CB C 29.1 0.2 1 204 60 60 ARG N N 118.8 0.1 1 205 61 61 PHE H H 7.98 0.05 1 206 61 61 PHE CA C 56.7 0.2 1 207 61 61 PHE CB C 39.9 0.2 1 208 61 61 PHE N N 118.0 0.1 1 209 62 62 VAL H H 9.19 0.05 1 210 62 62 VAL CA C 60.1 0.2 1 211 62 62 VAL CB C 34.3 0.2 1 212 62 62 VAL N N 116.3 0.1 1 213 63 63 ARG H H 11.03 0.05 1 214 63 63 ARG CA C 53.6 0.2 1 215 63 63 ARG N N 121.0 0.1 1 216 64 64 GLY H H 9.86 0.05 1 217 64 64 GLY CA C 48.4 0.2 1 218 64 64 GLY N N 116.3 0.1 1 219 65 65 PRO CA C 64.3 0.2 1 220 65 65 PRO CB C 29.5 0.2 1 221 66 66 SER H H 8.08 0.05 1 222 66 66 SER CA C 60.9 0.2 1 223 66 66 SER CB C 63.4 0.2 1 224 66 66 SER N N 112.0 0.1 1 225 67 67 MET H H 7.30 0.05 1 226 67 67 MET CA C 55.8 0.2 1 227 67 67 MET CB C 30.2 0.2 1 228 67 67 MET N N 117.6 0.1 1 229 68 68 THR H H 7.70 0.05 1 230 68 68 THR CA C 60.5 0.2 1 231 68 68 THR CB C 69.8 0.2 1 232 68 68 THR N N 107.8 0.1 1 233 69 69 ARG H H 7.38 0.05 1 234 69 69 ARG CA C 54.7 0.2 1 235 69 69 ARG CB C 30.1 0.2 1 236 69 69 ARG N N 122.8 0.1 1 237 70 70 ASP H H 7.48 0.05 1 238 70 70 ASP CA C 52.7 0.2 1 239 70 70 ASP CB C 41.7 0.2 1 240 70 70 ASP N N 118.8 0.1 1 241 71 71 GLU H H 7.37 0.05 1 242 71 71 GLU CA C 53.1 0.2 1 243 71 71 GLU CB C 28.5 0.2 1 244 71 71 GLU N N 122.8 0.1 1 245 72 72 PRO CA C 62.4 0.2 1 246 73 73 ARG H H 8.39 0.05 1 247 73 73 ARG CA C 55.0 0.2 1 248 73 73 ARG CB C 30.8 0.2 1 249 73 73 ARG N N 119.7 0.1 1 250 74 74 THR H H 8.42 0.05 1 251 74 74 THR CA C 60.8 0.2 1 252 74 74 THR CB C 68.1 0.2 1 253 74 74 THR N N 103.6 0.1 1 254 75 75 ARG H H 8.24 0.05 1 255 75 75 ARG CA C 54.1 0.2 1 256 75 75 ARG N N 121.3 0.1 1 257 76 76 PRO CA C 62.4 0.2 1 258 77 77 GLU H H 7.62 0.05 1 259 77 77 GLU CA C 56.3 0.2 1 260 77 77 GLU N N 128.5 0.1 1 261 81 81 GLY H H 7.95 0.05 1 262 81 81 GLY CA C 43.6 0.2 1 263 81 81 GLY N N 107.9 0.1 1 264 82 82 GLY H H 8.60 0.05 1 265 82 82 GLY CA C 45.0 0.2 1 266 82 82 GLY N N 106.1 0.1 1 267 83 83 LEU H H 8.04 0.05 1 268 83 83 LEU CA C 57.1 0.2 1 269 83 83 LEU CB C 39.0 0.2 1 270 83 83 LEU N N 120.6 0.1 1 271 84 84 LEU H H 9.11 0.05 1 272 84 84 LEU CA C 57.3 0.2 1 273 84 84 LEU CB C 39.0 0.2 1 274 84 84 LEU N N 119.9 0.1 1 275 85 85 SER H H 6.87 0.05 1 276 85 85 SER CA C 58.8 0.2 1 277 85 85 SER CB C 64.3 0.2 1 278 85 85 SER N N 124.1 0.1 1 279 86 86 MET H H 7.67 0.05 1 280 86 86 MET CA C 55.0 0.2 1 281 86 86 MET CB C 36.2 0.2 1 282 86 86 MET N N 119.6 0.1 1 283 87 87 ASP H H 8.55 0.05 1 284 87 87 ASP CA C 51.1 0.2 1 285 87 87 ASP CB C 41.8 0.2 1 286 87 87 ASP N N 115.9 0.1 1 287 89 89 PRO CA C 63.7 0.2 1 288 90 90 GLU H H 8.75 0.05 1 289 90 90 GLU CA C 60.0 0.2 1 290 90 90 GLU CB C 28.1 0.2 1 291 90 90 GLU N N 128.6 0.1 1 292 91 91 HIS H H 8.16 0.05 1 293 91 91 HIS CA C 60.4 0.2 1 294 91 91 HIS CB C 32.6 0.2 1 295 91 91 HIS N N 117.5 0.1 1 296 92 92 SER H H 6.60 0.05 1 297 92 92 SER CA C 58.9 0.2 1 298 92 92 SER CB C 61.5 0.2 1 299 92 92 SER N N 109.4 0.1 1 300 93 93 ARG H H 7.43 0.05 1 301 93 93 ARG CA C 58.5 0.2 1 302 93 93 ARG CB C 28.1 0.2 1 303 93 93 ARG N N 120.9 0.1 1 304 94 94 LEU H H 6.96 0.05 1 305 94 94 LEU CA C 56.7 0.2 1 306 94 94 LEU CB C 41.9 0.2 1 307 94 94 LEU N N 116.0 0.1 1 308 95 95 ARG H H 8.35 0.05 1 309 95 95 ARG CA C 59.3 0.2 1 310 95 95 ARG CB C 28.2 0.2 1 311 95 95 ARG N N 117.9 0.1 1 312 96 96 ARG H H 7.99 0.05 1 313 96 96 ARG CA C 58.4 0.2 1 314 96 96 ARG CB C 28.9 0.2 1 315 96 96 ARG N N 115.6 0.1 1 316 97 97 LEU H H 7.21 0.05 1 317 97 97 LEU CA C 56.3 0.2 1 318 97 97 LEU CB C 41.1 0.2 1 319 97 97 LEU N N 117.1 0.1 1 320 101 101 ALA H H 7.86 0.2 1 321 101 101 ALA N N 125.7 0.2 1 322 102 102 PHE H H 8.72 0.2 1 323 102 102 PHE CA C 60.5 0.2 1 324 102 102 PHE N N 117.3 0.2 1 325 107 107 ALA H H 8.86 0.2 1 326 107 107 ALA CA C 55.1 0.2 1 327 107 107 ALA N N 125.7 0.2 1 328 108 108 GLU H H 8.13 0.2 1 329 108 108 GLU CA C 58.2 0.2 1 330 108 108 GLU N N 116.7 0.1 1 331 109 109 SER H H 7.75 0.05 1 332 109 109 SER CA C 60.7 0.2 1 333 109 109 SER CB C 62.3 0.2 1 334 109 109 SER N N 115.9 0.1 1 335 110 110 LEU H H 7.39 0.05 1 336 110 110 LEU CA C 54.5 0.2 1 337 110 110 LEU CB C 41.8 0.2 1 338 110 110 LEU N N 121.5 0.1 1 339 111 111 ARG H H 7.69 0.05 1 340 111 111 ARG CA C 61.4 0.2 1 341 111 111 ARG CB C 27.5 0.2 1 342 111 111 ARG N N 122.8 0.1 1 343 112 112 PRO CA C 65.8 0.2 1 344 112 112 PRO CB C 29.5 0.2 1 345 113 113 ARG H H 7.41 0.05 1 346 113 113 ARG CA C 56.5 0.2 1 347 113 113 ARG CB C 28.0 0.2 1 348 113 113 ARG N N 119.7 0.1 1 349 114 114 ALA H H 8.82 0.05 1 350 114 114 ALA CA C 54.9 0.2 1 351 114 114 ALA CB C 15.7 0.2 1 352 114 114 ALA N N 122.0 0.1 1 353 115 115 ARG H H 8.42 0.05 1 354 115 115 ARG CA C 59.7 0.2 1 355 115 115 ARG CB C 29.7 0.2 1 356 115 115 ARG N N 117.8 0.1 1 357 116 116 GLU H H 8.15 0.05 1 358 116 116 GLU CA C 57.8 0.2 1 359 116 116 GLU CB C 28.1 0.2 1 360 116 116 GLU N N 116.9 0.1 1 361 117 117 ILE H H 7.96 0.05 1 362 117 117 ILE CA C 60.2 0.2 1 363 117 117 ILE CB C 38.5 0.2 1 364 121 121 LEU CA C 56.1 0.2 1 365 121 121 LEU CB C 40.8 0.2 1 366 121 121 LEU N N 121.5 0.1 1 367 122 122 VAL H H 8.21 0.05 1 368 122 122 VAL CA C 66.5 0.2 1 369 122 122 VAL CB C 31.5 0.2 1 370 122 122 VAL N N 121.8 0.1 1 371 123 123 ASP H H 8.58 0.05 1 372 123 123 ASP CA C 54.6 0.2 1 373 123 123 ASP CB C 38.9 0.2 1 374 123 123 ASP N N 121.4 0.1 1 375 124 124 GLN H H 7.83 0.05 1 376 124 124 GLN CA C 58.1 0.2 1 377 124 124 GLN CB C 27.2 0.2 1 378 124 124 GLN N N 119.2 0.1 1 379 125 125 MET H H 8.12 0.05 1 380 125 125 MET CA C 59.4 0.2 1 381 125 125 MET CB C 32.6 0.2 1 382 125 125 MET N N 122.4 0.1 1 383 126 126 ALA H H 8.65 0.05 1 384 126 126 ALA CA C 54.2 0.2 1 385 126 126 ALA CB C 16.5 0.2 1 386 126 126 ALA N N 120.0 0.1 1 387 127 127 ALA H H 7.67 0.05 1 388 127 127 ALA CA C 53.3 0.2 1 389 127 127 ALA CB C 17.9 0.2 1 390 127 127 ALA N N 119.4 0.1 1 391 128 128 THR H H 7.70 0.05 1 392 128 128 THR CA C 63.4 0.2 1 393 128 128 THR CB C 69.3 0.2 1 394 128 128 THR N N 112.7 0.1 1 395 129 129 GLY H H 7.77 0.05 1 396 129 129 GLY CA C 44.0 0.2 1 397 129 129 GLY N N 110.2 0.1 1 398 130 130 GLN H H 7.75 0.05 1 399 130 130 GLN CA C 52.8 0.2 1 400 130 130 GLN CB C 29.0 0.2 1 401 130 130 GLN N N 115.0 0.1 1 402 131 131 PRO CA C 61.7 0.2 1 403 131 131 PRO CB C 33.9 0.2 1 404 132 132 ALA H H 8.71 0.05 1 405 132 132 ALA CA C 49.8 0.2 1 406 132 132 ALA CB C 21.8 0.2 1 407 132 132 ALA N N 124.3 0.1 1 408 133 133 ASP H H 8.67 0.05 1 409 133 133 ASP CA C 52.2 0.2 1 410 133 133 ASP CB C 39.8 0.2 1 411 133 133 ASP N N 119.0 0.1 1 412 134 134 LEU H H 8.13 0.05 1 413 134 134 LEU CA C 53.9 0.2 1 414 134 134 LEU CB C 40.5 0.2 1 415 134 134 LEU N N 119.0 0.1 1 416 135 135 VAL CA C 61.3 0.2 1 417 135 135 VAL CB C 33.4 0.2 1 418 136 136 ALA H H 8.17 0.05 1 419 136 136 ALA CA C 54.8 0.2 1 420 136 136 ALA CB C 18.4 0.2 1 421 136 136 ALA N N 123.6 0.1 1 422 137 137 MET H H 7.88 0.05 1 423 137 137 MET CA C 57.2 0.2 1 424 137 137 MET CB C 32.4 0.2 1 425 137 137 MET N N 108.0 0.1 1 426 138 138 PHE H H 7.32 0.05 1 427 138 138 PHE CA C 60.2 0.2 1 428 138 138 PHE CB C 42.4 0.2 1 429 138 138 PHE N N 115.6 0.1 1 430 139 139 ALA H H 7.09 0.05 1 431 139 139 ALA CA C 57.4 0.2 1 432 139 139 ALA N N 127.5 0.1 1 433 140 140 ARG H H 8.61 0.05 1 434 140 140 ARG CA C 56.5 0.2 1 435 140 140 ARG CB C 30.1 0.2 1 436 140 140 ARG N N 110.0 0.1 1 437 143 143 PRO CA C 62.7 0.2 1 438 144 144 VAL H H 7.87 0.05 1 439 144 144 VAL CA C 65.9 0.2 1 440 144 144 VAL N N 119.8 0.1 1 441 145 145 ARG H H 7.46 0.05 1 442 145 145 ARG CA C 54.0 0.2 1 443 145 145 ARG N N 118.9 0.1 1 444 146 146 VAL H H 7.91 0.05 1 445 146 146 VAL CA C 61.5 0.2 1 446 146 146 VAL CB C 28.7 0.2 1 447 146 146 VAL N N 122.1 0.1 1 448 147 147 ILE H H 7.74 0.05 1 449 147 147 ILE CA C 59.4 0.2 1 450 147 147 ILE CB C 37.7 0.2 1 451 147 147 ILE N N 118.6 0.1 1 452 152 152 GLY H H 7.13 0.05 1 453 152 152 GLY CA C 42.8 0.2 1 454 152 152 GLY N N 120.8 0.1 1 455 153 153 VAL H H 8.90 0.05 1 456 153 153 VAL CA C 64.5 0.2 1 457 153 153 VAL N N 117.5 0.1 1 458 155 155 SER H H 7.47 0.05 1 459 155 155 SER CA C 57.1 0.2 1 460 155 155 SER CB C 64.2 0.2 1 461 155 155 SER N N 111.3 0.1 1 462 156 156 ALA H H 7.51 0.05 1 463 156 156 ALA CA C 51.9 0.2 1 464 156 156 ALA CB C 18.4 0.2 1 465 156 156 ALA N N 124.6 0.1 1 466 157 157 ASP H H 7.67 0.05 1 467 157 157 ASP CA C 56.3 0.2 1 468 157 157 ASP CB C 42.2 0.2 1 469 157 157 ASP N N 127.4 0.1 1 470 158 158 HIS H H 7.42 0.05 1 471 158 158 HIS CA C 56.3 0.2 1 472 158 158 HIS CB C 42.2 0.2 1 473 158 158 HIS N N 128.9 0.1 1 474 161 161 PHE CA C 68.0 0.2 1 475 161 161 PHE CB C 33.9 0.2 1 476 162 162 THR H H 8.66 0.05 1 477 162 162 THR CA C 63.0 0.2 1 478 162 162 THR CB C 71.5 0.2 1 479 162 162 THR N N 115.3 0.1 1 480 163 163 ARG H H 8.23 0.05 1 481 163 163 ARG CA C 64.5 . 1 482 163 163 ARG N N 120.5 0.1 1 483 164 164 TRP CA C 53.9 0.2 1 484 164 164 TRP CB C 34.6 0.2 1 485 165 165 SER H H 9.66 0.05 1 486 165 165 SER CA C 56.5 0.2 1 487 165 165 SER CB C 64.5 0.2 1 488 165 165 SER N N 122.1 0.1 1 489 166 166 GLY H H 7.14 0.05 1 490 166 166 GLY CA C 42.8 0.2 1 491 166 166 GLY N N 120.9 0.1 1 492 173 173 GLU CA C 54.9 0.2 1 493 174 174 VAL H H 7.37 0.05 1 494 174 174 VAL CA C 59.0 0.2 1 495 174 174 VAL CB C 33.9 0.2 1 496 174 174 VAL N N 117.4 0.1 1 497 175 175 THR CA C 59.9 0.2 1 498 175 175 THR CB C 71.3 0.2 1 499 176 176 ALA H H 8.91 0.05 1 500 176 176 ALA CA C 55.1 0.2 1 501 176 176 ALA CB C 17.0 0.2 1 502 176 176 ALA N N 123.7 0.1 1 503 177 177 GLU H H 8.70 0.05 1 504 177 177 GLU CA C 59.8 0.2 1 505 177 177 GLU CB C 28.1 0.2 1 506 177 177 GLU N N 118.2 0.1 1 507 178 178 GLU H H 7.65 0.05 1 508 178 178 GLU CA C 58.6 0.2 1 509 178 178 GLU CB C 29.3 0.2 1 510 178 178 GLU N N 121.8 0.1 1 511 179 179 MET H H 8.20 0.05 1 512 179 179 MET CA C 57.2 0.2 1 513 179 179 MET N N 121.4 0.2 1 514 186 186 ALA H H 7.87 0.05 1 515 186 186 ALA CA C 52.0 0.2 1 516 186 186 ALA CB C 14.6 0.2 1 517 186 186 ALA N N 124.3 0.1 1 518 187 187 TYR H H 7.87 0.05 1 519 187 187 TYR CA C 62.3 0.2 1 520 187 187 TYR N N 119.8 0.1 1 521 188 188 ALA H H 7.90 0.05 1 522 188 188 ALA CA C 54.7 0.2 1 523 188 188 ALA CB C 17.0 0.2 1 524 188 188 ALA N N 124.3 0.1 1 525 189 189 TYR H H 8.06 0.05 1 526 189 189 TYR CA C 61.1 0.2 1 527 189 189 TYR CB C 39.1 0.2 1 528 189 189 TYR N N 120.3 0.1 1 529 190 190 MET H H 9.24 0.05 1 530 190 190 MET CA C 54.6 0.2 1 531 190 190 MET CB C 30.4 0.2 1 532 190 190 MET N N 123.8 0.1 1 533 191 191 GLY H H 8.66 0.05 1 534 191 191 GLY CA C 46.8 0.2 1 535 191 191 GLY N N 108.5 0.1 1 536 192 192 ASP H H 7.22 0.05 1 537 192 192 ASP CA C 56.9 0.2 1 538 192 192 ASP CB C 40.6 0.2 1 539 192 192 ASP N N 122.1 0.1 1 540 193 193 LEU H H 6.23 0.05 1 541 193 193 LEU CA C 58.3 0.2 1 542 193 193 LEU N N 113.5 0.1 1 543 194 194 ILE H H 8.56 0.05 1 544 194 194 ILE N N 120.9 0.1 1 545 196 196 ARG CB C 31.7 0.2 1 546 197 197 ARG H H 8.17 0.05 1 547 197 197 ARG CA C 55.5 0.2 1 548 197 197 ARG CB C 28.7 0.2 1 549 197 197 ARG N N 121.5 0.1 1 550 198 198 ARG H H 8.27 0.05 1 551 198 198 ARG CA C 59.1 0.2 1 552 198 198 ARG CB C 32.2 0.2 1 553 198 198 ARG N N 118.8 0.1 1 554 199 199 LYS H H 7.15 0.05 1 555 199 199 LYS CA C 57.8 0.2 1 556 199 199 LYS CB C 32.2 0.2 1 557 199 199 LYS N N 117.8 0.1 1 558 200 200 GLU H H 7.94 0.05 1 559 200 200 GLU CA C 53.1 0.2 1 560 200 200 GLU CB C 30.2 0.2 1 561 200 200 GLU N N 119.2 0.1 1 562 201 201 PRO CA C 63.8 0.2 1 563 202 202 THR H H 6.60 0.05 1 564 202 202 THR CA C 59.7 0.2 1 565 202 202 THR CB C 70.8 0.2 1 566 202 202 THR N N 113.1 0.1 1 567 203 203 ASP H H 7.58 0.05 1 568 203 203 ASP CA C 54.3 0.2 1 569 203 203 ASP CB C 39.0 0.2 1 570 203 203 ASP N N 120.1 0.1 1 571 204 204 ASP H H 7.50 0.05 1 572 204 204 ASP CA C 52.7 0.2 1 573 204 204 ASP CB C 41.7 0.2 1 574 204 204 ASP N N 118.9 0.1 1 575 205 205 LEU H H 8.64 0.05 1 576 205 205 LEU CA C 52.0 0.2 1 577 205 205 LEU CB C 38.6 0.2 1 578 205 205 LEU N N 121.3 0.1 1 579 206 206 VAL H H 8.14 0.05 1 580 206 206 VAL CA C 61.7 0.2 1 581 206 206 VAL CB C 31.8 0.2 1 582 206 206 VAL N N 125.2 0.1 1 583 207 207 SER H H 6.78 0.05 1 584 207 207 SER CA C 60.1 0.2 1 585 207 207 SER CB C 62.8 0.2 1 586 207 207 SER N N 107.9 0.1 1 587 208 208 ALA H H 7.30 0.05 1 588 208 208 ALA CA C 52.3 0.2 1 589 208 208 ALA CB C 19.8 0.2 1 590 208 208 ALA N N 125.4 0.1 1 591 209 209 LEU H H 8.17 0.05 1 592 209 209 LEU N N 119.0 0.1 1 593 214 214 ASP CA C 51.4 0.2 1 594 214 214 ASP CB C 36.8 0.2 1 595 215 215 GLN H H 9.01 0.05 1 596 215 215 GLN CA C 53.5 0.2 1 597 215 215 GLN CB C 25.5 0.2 1 598 215 215 GLN N N 126.0 0.1 1 599 216 216 GLN H H 7.45 0.05 1 600 216 216 GLN CA C 56.1 0.2 1 601 216 216 GLN CB C 31.2 0.2 1 602 216 216 GLN N N 119.5 0.1 1 603 217 217 ASP H H 8.06 0.05 1 604 217 217 ASP CA C 54.7 0.2 1 605 217 217 ASP CB C 41.1 0.2 1 606 217 217 ASP N N 123.9 0.1 1 607 218 218 SER CA C 61.4 0.2 1 608 218 218 SER CB C 62.7 0.2 1 609 219 219 LEU H H 7.72 0.05 1 610 219 219 LEU CA C 52.7 0.2 1 611 219 219 LEU CB C 37.6 0.2 1 612 219 219 LEU N N 118.7 0.1 1 613 224 224 LEU H H 8.84 0.05 1 614 224 224 LEU CA C 58.3 0.2 1 615 224 224 LEU CB C 42.2 0.2 1 616 224 224 LEU N N 125.8 0.1 1 617 225 225 LEU H H 8.48 0.05 1 618 225 225 LEU CA C 57.3 0.2 1 619 225 225 LEU CB C 39.2 0.2 1 620 225 225 LEU N N 117.3 0.1 1 621 226 226 ASP H H 7.81 0.05 1 622 226 226 ASP CB C 41.9 0.2 1 623 226 226 ASP N N 119.2 0.1 1 624 227 227 LEU CA C 56.3 0.2 1 625 228 228 ALA H H 7.86 0.05 1 626 228 228 ALA CA C 53.3 0.2 1 627 228 228 ALA CB C 19.2 0.2 1 628 228 228 ALA N N 131.4 0.1 1 629 229 229 ILE H H 7.69 0.05 1 630 229 229 ILE CA C 64.1 0.2 1 631 229 229 ILE N N 113.1 0.1 1 632 230 230 GLY H H 8.21 0.05 1 633 230 230 GLY CA C 44.1 0.2 1 634 230 230 GLY N N 103.5 0.2 1 635 231 231 LEU H H 8.91 0.05 1 636 231 231 LEU CA C 56.8 0.2 1 637 231 231 LEU N N 118.6 0.1 1 638 232 232 LEU CA C 55.0 0.2 1 639 232 232 LEU CB C 40.4 0.2 1 640 233 233 VAL H H 8.07 0.05 1 641 233 233 VAL CA C 60.9 0.2 1 642 233 233 VAL CB C 29.5 0.2 1 643 233 233 VAL N N 120.6 0.1 1 644 234 234 ALA H H 8.35 0.05 1 645 234 234 ALA CA C 53.4 0.2 1 646 234 234 ALA CB C 17.7 0.2 1 647 234 234 ALA N N 123.5 0.1 1 648 235 235 GLY H H 11.6 0.05 1 649 235 235 GLY N N 114.7 0.1 1 650 236 236 TYR H H 8.26 0.05 1 651 236 236 TYR CA C 56.5 0.2 1 652 236 236 TYR CB C 38.1 0.2 1 653 236 236 TYR N N 114.2 0.1 1 654 238 238 SER H H 8.78 0.05 1 655 238 238 SER CA C 57.4 0.2 1 656 238 238 SER CB C 58.8 0.2 1 657 238 238 SER N N 125.6 0.1 1 658 239 239 THR H H 8.78 0.05 1 659 239 239 THR CA C 61.8 0.2 1 660 239 239 THR CB C 68.5 0.2 1 661 239 239 THR N N 111.8 0.1 1 662 240 240 THR H H 8.00 0.05 1 663 240 240 THR CA C 61.1 0.2 1 664 240 240 THR CB C 69.4 0.2 1 665 240 240 THR N N 113.3 0.1 1 666 243 243 ILE CA C 63.0 0.2 1 667 244 244 ALA H H 7.76 0.05 1 668 244 244 ALA CA C 54.7 0.2 1 669 244 244 ALA CB C 17.2 0.2 1 670 244 244 ALA N N 124.5 0.1 1 671 245 245 ASP H H 8.51 0.05 1 672 245 245 ASP CA C 56.1 0.2 1 673 245 245 ASP CB C 41.3 0.2 1 674 245 245 ASP N N 121.5 0.1 1 675 246 246 PHE CA C 58.0 0.2 1 676 246 246 PHE CB C 36.1 0.2 1 677 247 247 VAL H H 8.77 0.05 1 678 247 247 VAL CA C 66.2 0.2 1 679 247 247 VAL CB C 29.8 0.2 1 680 247 247 VAL N N 117.5 0.1 1 681 249 249 LEU CB C 37.9 0.2 1 682 250 250 LEU H H 8.04 0.05 1 683 250 250 LEU CA C 58.7 0.2 1 684 250 250 LEU CB C 40.9 0.2 1 685 250 250 LEU N N 122.8 0.1 1 686 251 251 MET H H 7.06 0.05 1 687 251 251 MET CA C 57.8 0.2 1 688 251 251 MET CB C 32.5 0.2 1 689 251 251 MET N N 117.0 0.1 1 690 252 252 THR H H 7.45 0.05 1 691 252 252 THR CA C 61.4 0.2 1 692 252 252 THR CB C 70.2 0.2 1 693 252 252 THR N N 108.1 0.1 1 694 253 253 ARG H H 7.37 0.05 1 695 253 253 ARG N N 122.9 0.1 1 696 254 254 PRO CA C 64.5 0.2 1 697 254 254 PRO CB C 31.2 0.2 1 698 255 255 GLU H H 9.46 0.05 1 699 255 255 GLU CA C 58.4 0.2 1 700 255 255 GLU CB C 27.4 0.2 1 701 255 255 GLU N N 118.7 0.1 1 702 256 256 LEU H H 7.27 0.05 1 703 256 256 LEU CA C 56.7 0.2 1 704 256 256 LEU CB C 41.0 0.2 1 705 256 256 LEU N N 123.4 0.1 1 706 257 257 ARG H H 7.21 0.05 1 707 257 257 ARG CA C 59.7 0.2 1 708 257 257 ARG N N 117.4 0.1 1 709 258 258 ARG H H 8.05 0.05 1 710 258 258 ARG CA C 58.6 0.2 1 711 258 258 ARG CB C 29.3 0.2 1 712 258 258 ARG N N 116.1 0.1 1 713 259 259 GLN H H 7.47 0.05 1 714 259 259 GLN CA C 58.7 0.2 1 715 259 259 GLN CB C 28.5 0.2 1 716 259 259 GLN N N 116.5 0.1 1 717 260 260 LEU H H 7.26 0.05 1 718 260 260 LEU CA C 55.8 0.2 1 719 260 260 LEU CB C 40.5 0.2 1 720 260 260 LEU N N 116.2 0.1 1 721 261 261 LEU H H 7.94 0.05 1 722 261 261 LEU CA C 56.2 0.2 1 723 261 261 LEU CB C 41.3 0.2 1 724 261 261 LEU N N 118.4 0.1 1 725 262 262 ASP H H 7.50 0.05 1 726 262 262 ASP CA C 56.1 0.2 1 727 262 262 ASP CB C 40.7 0.2 1 728 262 262 ASP N N 117.0 0.1 1 729 263 263 ARG H H 7.48 0.05 1 730 263 263 ARG CA C 53.3 0.2 1 731 263 263 ARG CB C 30.2 0.2 1 732 263 263 ARG N N 117.1 0.1 1 733 264 264 PRO CA C 64.2 0.2 1 734 264 264 PRO CB C 30.2 0.2 1 735 265 265 GLU H H 9.98 0.05 1 736 265 265 GLU CA C 57.8 0.2 1 737 265 265 GLU CB C 26.6 0.2 1 738 265 265 GLU N N 121.2 0.1 1 739 266 266 LEU H H 8.38 0.05 1 740 266 266 LEU CA C 54.6 0.2 1 741 266 266 LEU CB C 41.5 0.2 1 742 266 266 LEU N N 121.2 0.1 1 743 267 267 ILE H H 7.87 0.05 1 744 267 267 ILE CA C 68.2 0.2 1 745 267 267 ILE CB C 34.9 0.2 1 746 267 267 ILE N N 119.9 0.1 1 747 268 268 PRO CA C 67.3 0.2 1 748 268 268 PRO CB C 30.2 0.2 1 749 269 269 SER H H 7.98 0.05 1 750 269 269 SER CA C 61.2 0.2 1 751 269 269 SER CB C 62.1 0.2 1 752 269 269 SER N N 115.5 0.1 1 753 270 270 ALA H H 9.19 0.05 1 754 270 270 ALA CA C 54.7 0.2 1 755 270 270 ALA CB C 18.1 0.2 1 756 270 270 ALA N N 124.7 0.1 1 757 271 271 VAL H H 8.78 0.05 1 758 271 271 VAL CA C 66.5 0.2 1 759 271 271 VAL CB C 30.7 0.2 1 760 271 271 VAL N N 118.1 0.1 1 761 272 272 GLU H H 7.60 0.05 1 762 272 272 GLU CA C 58.7 0.2 1 763 272 272 GLU CB C 28.1 0.2 1 764 272 272 GLU N N 121.3 0.1 1 765 276 276 ARG CA C 57.1 0.2 1 766 277 277 TRP H H 7.60 0.05 1 767 277 277 TRP HE1 H 9.81 0.05 1 768 277 277 TRP CA C 59.7 0.2 1 769 277 277 TRP N N 118.6 0.1 1 770 277 277 TRP NE1 N 129.5 0.1 1 771 280 280 LEU H H 8.13 0.05 1 772 280 280 LEU CA C 54.9 0.2 1 773 280 280 LEU CB C 41.7 0.2 1 774 280 280 LEU N N 121.8 0.1 1 775 281 281 GLY H H 7.86 0.05 1 776 281 281 GLY CA C 43.4 0.2 1 777 281 281 GLY N N 107.8 0.1 1 778 282 282 VAL H H 7.85 0.05 1 779 282 282 VAL CA C 66.6 0.2 1 780 282 282 VAL N N 119.9 0.1 1 781 283 283 GLY H H 8.71 0.05 1 782 283 283 GLY CA C 43.5 0.2 1 783 283 283 GLY N N 108.0 0.1 1 784 284 284 THR H H 8.79 0.05 1 785 284 284 THR CA C 62.4 0.2 1 786 284 284 THR CB C 71.5 0.2 1 787 284 284 THR N N 119.5 0.1 1 788 287 287 PRO CA C 61.9 0.2 1 789 288 288 ARG H H 8.40 0.05 1 790 288 288 ARG CA C 52.9 0.2 1 791 288 288 ARG CB C 30.3 0.2 1 792 288 288 ARG N N 123.2 0.1 1 793 289 289 TYR H H 9.65 0.05 1 794 289 289 TYR CA C 56.6 0.2 1 795 289 289 TYR CB C 39.4 0.2 1 796 289 289 TYR N N 120.4 0.1 1 797 290 290 ALA H H 8.22 0.05 1 798 290 290 ALA CA C 52.1 0.2 1 799 290 290 ALA CB C 17.1 0.2 1 800 290 290 ALA N N 126.6 0.1 1 801 291 291 VAL H H 9.26 0.05 1 802 291 291 VAL CA C 62.7 0.2 1 803 291 291 VAL CB C 31.9 0.2 1 804 291 291 VAL N N 122.7 0.1 1 805 292 292 GLU H H 7.49 0.05 1 806 292 292 GLU CA C 52.4 0.2 1 807 292 292 GLU CB C 32.2 0.2 1 808 292 292 GLU N N 116.2 0.1 1 809 293 293 ASP H H 8.27 0.05 1 810 293 293 ASP CA C 54.5 0.2 1 811 293 293 ASP CB C 39.0 0.2 1 812 293 293 ASP N N 119.1 0.1 1 813 294 294 VAL H H 9.10 0.05 1 814 294 294 VAL CA C 60.8 0.2 1 815 294 294 VAL CB C 35.4 0.2 1 816 294 294 VAL N N 124.3 0.1 1 817 295 295 THR H H 8.46 0.05 1 818 295 295 THR CA C 61.1 0.2 1 819 295 295 THR CB C 68.6 0.2 1 820 295 295 THR N N 122.6 0.1 1 821 296 296 LEU H H 8.82 0.05 1 822 296 296 LEU CA C 53.2 0.2 1 823 296 296 LEU CB C 44.0 0.2 1 824 296 296 LEU N N 131.0 0.1 1 825 297 297 ARG H H 9.05 0.05 1 826 297 297 ARG CA C 55.2 0.2 1 827 297 297 ARG CB C 26.8 0.2 1 828 297 297 ARG N N 124.2 0.1 1 829 298 298 GLY H H 8.13 0.05 1 830 298 298 GLY CA C 44.8 0.2 1 831 298 298 GLY N N 103.9 0.1 1 832 299 299 VAL H H 7.89 0.05 1 833 299 299 VAL CA C 61.0 0.2 1 834 299 299 VAL CB C 32.3 0.2 1 835 299 299 VAL N N 124.4 0.1 1 836 300 300 THR H H 8.26 0.05 1 837 300 300 THR CA C 62.6 0.2 1 838 300 300 THR CB C 68.6 0.2 1 839 300 300 THR N N 122.8 0.1 1 840 301 301 ILE H H 8.96 0.05 1 841 301 301 ILE CA C 60.3 0.2 1 842 301 301 ILE CB C 37.0 0.2 1 843 301 301 ILE N N 133.0 0.1 1 844 302 302 ARG H H 8.56 0.05 1 845 302 302 ARG CA C 54.4 0.2 1 846 302 302 ARG CB C 30.0 0.2 1 847 302 302 ARG N N 126.0 0.1 1 848 303 303 ALA H H 8.44 0.05 1 849 303 303 ALA CA C 53.2 0.2 1 850 303 303 ALA CB C 17.6 0.2 1 851 303 303 ALA N N 121.0 0.1 1 852 304 304 GLY H H 9.35 0.05 1 853 304 304 GLY CA C 44.7 0.2 1 854 304 304 GLY N N 112.6 0.1 1 855 305 305 GLU H H 8.65 0.05 1 856 305 305 GLU CA C 55.7 0.2 1 857 305 305 GLU CB C 28.9 0.2 1 858 305 305 GLU N N 121.4 0.1 1 859 306 306 PRO CA C 60.4 0.2 1 860 306 306 PRO CB C 31.0 0.2 1 861 307 307 VAL H H 9.23 0.05 1 862 307 307 VAL CA C 60.4 0.2 1 863 307 307 VAL CB C 33.4 0.2 1 864 307 307 VAL N N 119.1 0.1 1 865 308 308 LEU H H 9.80 0.05 1 866 308 308 LEU CA C 52.8 0.2 1 867 308 308 LEU CB C 38.9 0.2 1 868 308 308 LEU N N 131.2 0.1 1 869 309 309 ALA H H 8.88 0.05 1 870 309 309 ALA CA C 49.4 0.2 1 871 309 309 ALA CB C 18.5 0.2 1 872 309 309 ALA N N 127.5 0.1 1 873 310 310 SER H H 7.50 0.05 1 874 310 310 SER CA C 56.9 0.2 1 875 310 310 SER CB C 60.6 0.2 1 876 310 310 SER N N 117.1 0.1 1 877 311 311 THR H H 7.65 0.05 1 878 311 311 THR CA C 65.2 0.2 1 879 311 311 THR CB C 66.1 0.2 1 880 311 311 THR N N 124.3 0.1 1 881 312 312 GLY H H 8.32 0.05 1 882 312 312 GLY CA C 45.0 0.2 1 883 312 312 GLY N N 110.1 0.1 1 884 313 313 ALA H H 8.22 0.05 1 885 313 313 ALA CA C 53.7 0.2 1 886 313 313 ALA CB C 16.4 0.2 1 887 313 313 ALA N N 122.6 0.1 1 888 314 314 ALA H H 7.84 0.05 1 889 314 314 ALA CA C 54.9 0.2 1 890 314 314 ALA CB C 19.3 0.2 1 891 314 314 ALA N N 122.6 0.1 1 892 315 315 ASN H H 7.64 0.05 1 893 315 315 ASN CA C 52.5 0.2 1 894 315 315 ASN CB C 38.6 0.2 1 895 315 315 ASN N N 113.5 0.1 1 896 316 316 ARG H H 7.29 0.05 1 897 316 316 ARG CA C 52.0 0.2 1 898 316 316 ARG CB C 27.6 0.2 1 899 316 316 ARG N N 118.3 0.1 1 900 317 317 ASP H H 7.25 0.05 1 901 317 317 ASP CA C 53.8 0.2 1 902 317 317 ASP CB C 42.0 0.2 1 903 317 317 ASP N N 121.0 0.1 1 904 318 318 GLN H H 8.98 0.05 1 905 318 318 GLN HE21 H 7.10 0.05 2 906 318 318 GLN HE22 H 6.74 0.05 2 907 318 318 GLN CA C 56.9 0.2 1 908 318 318 GLN CB C 26.8 0.2 1 909 318 318 GLN N N 129.8 0.1 1 910 318 318 GLN NE2 N 110.2 0.1 1 911 319 319 ALA H H 8.64 0.05 1 912 319 319 ALA CA C 53.1 0.2 1 913 319 319 ALA CB C 17.1 0.2 1 914 319 319 ALA N N 120.1 0.1 1 915 320 320 GLN H H 7.05 0.05 1 916 320 320 GLN HE21 H 6.15 0.05 2 917 320 320 GLN HE22 H 5.48 0.05 2 918 320 320 GLN CA C 54.1 0.2 1 919 320 320 GLN CB C 28.4 0.2 1 920 320 320 GLN N N 115.9 0.1 1 921 320 320 GLN NE2 N 108.5 0.1 1 922 321 321 PHE H H 7.93 0.05 1 923 321 321 PHE CA C 57.9 0.2 1 924 321 321 PHE CB C 38.7 0.2 1 925 321 321 PHE N N 119.3 0.1 1 926 322 322 PRO CA C 62.3 0.2 1 927 322 322 PRO CB C 30.8 0.2 1 928 323 323 ASP H H 8.95 0.05 1 929 323 323 ASP CA C 54.1 0.2 1 930 323 323 ASP CB C 38.5 0.2 1 931 323 323 ASP N N 125.7 0.1 1 932 324 324 ALA H H 7.74 0.05 1 933 324 324 ALA CA C 54.9 0.2 1 934 324 324 ALA CB C 18.8 0.2 1 935 324 324 ALA N N 120.4 0.1 1 936 325 325 ASP H H 8.78 0.05 1 937 325 325 ASP CA C 54.6 0.2 1 938 325 325 ASP CB C 39.7 0.2 1 939 325 325 ASP N N 115.0 0.1 1 940 326 326 ARG H H 8.18 0.05 1 941 326 326 ARG CA C 55.3 0.2 1 942 326 326 ARG CB C 30.7 0.2 1 943 326 326 ARG N N 126.3 0.1 1 944 327 327 ILE H H 7.94 0.05 1 945 327 327 ILE CA C 60.7 0.2 1 946 327 327 ILE CB C 35.9 0.2 1 947 327 327 ILE N N 125.0 0.1 1 948 328 328 ASP H H 10.73 0.05 1 949 328 328 ASP CA C 51.1 0.2 1 950 328 328 ASP CB C 40.6 0.2 1 951 328 328 ASP N N 132.8 0.1 1 952 329 329 VAL H H 8.62 0.05 1 953 329 329 VAL CA C 64.4 0.2 1 954 329 329 VAL CB C 29.9 0.2 1 955 329 329 VAL N N 117.8 0.1 1 956 330 330 ASP H H 7.74 0.05 1 957 330 330 ASP CA C 52.6 0.2 1 958 330 330 ASP CB C 41.5 0.2 1 959 330 330 ASP N N 118.2 0.1 1 960 331 331 ARG H H 7.39 0.05 1 961 331 331 ARG CA C 58.3 0.2 1 962 331 331 ARG CB C 29.5 0.2 1 963 331 331 ARG N N 122.6 0.1 1 964 332 332 THR H H 8.22 0.05 1 965 332 332 THR CA C 58.9 0.2 1 966 332 332 THR CB C 71.1 0.2 1 967 332 332 THR N N 122.8 0.1 1 968 336 336 HIS CA C 58.5 0.2 1 969 337 337 LEU H H 6.79 0.05 1 970 337 337 LEU CA C 57.3 0.2 1 971 337 337 LEU CB C 41.5 0.2 1 972 337 337 LEU N N 117.6 0.1 1 973 338 338 GLY H H 8.99 0.05 1 974 338 338 GLY CA C 43.6 0.2 1 975 338 338 GLY N N 103.7 0.1 1 976 339 339 PHE H H 7.25 0.05 1 977 339 339 PHE CA C 66.5 0.2 1 978 339 339 PHE N N 123.3 0.1 1 979 340 340 GLY H H 7.96 0.05 1 980 340 340 GLY CA C 43.7 0.2 1 981 340 340 GLY N N 107.1 0.1 1 982 341 341 HIS H H 8.98 0.05 1 983 341 341 HIS CA C 56.8 0.2 1 984 341 341 HIS N N 118.2 0.1 1 985 342 342 GLY H H 7.42 0.05 1 986 342 342 GLY CA C 43.9 0.2 1 987 342 342 GLY N N 113.1 0.1 1 988 343 343 VAL H H 8.91 0.05 1 989 343 343 VAL CA C 56.8 0.2 1 990 343 343 VAL N N 118.2 0.1 1 991 346 346 CYS CA C 59.9 0.2 1 992 347 347 LEU H H 2.69 0.05 1 993 347 347 LEU CA C 54.3 0.2 1 994 347 347 LEU N N 127.8 0.1 1 995 348 348 GLY H H 6.32 0.05 1 996 348 348 GLY N N 119.8 0.1 1 997 349 349 ALA H H 8.59 0.05 1 998 349 349 ALA N N 127.4 0.1 1 999 350 350 PRO CA C 61.1 0.2 1 1000 351 351 LEU H H 8.94 0.05 1 1001 351 351 LEU CA C 55.5 0.2 1 1002 351 351 LEU CB C 42.4 0.2 1 1003 351 351 LEU N N 121.7 0.1 1 1004 352 352 ALA H H 7.86 0.05 1 1005 352 352 ALA CA C 52.6 0.2 1 1006 352 352 ALA CB C 17.7 0.2 1 1007 352 352 ALA N N 123.1 0.1 1 1008 358 358 VAL H H 8.24 0.05 1 1009 358 358 VAL CA C 56.3 0.2 1 1010 358 358 VAL CB C 31.9 0.2 1 1011 358 358 VAL N N 121.8 0.1 1 1012 359 359 ALA H H 8.14 0.05 1 1013 359 359 ALA CA C 52.1 0.2 1 1014 359 359 ALA CB C 18.3 0.2 1 1015 359 359 ALA N N 125.1 0.1 1 1016 360 360 LEU H H 8.07 0.05 1 1017 360 360 LEU CA C 54.6 0.2 1 1018 360 360 LEU CB C 41.4 0.2 1 1019 360 360 LEU N N 123.7 0.1 1 1020 361 361 GLU CA C 55.5 0.2 1 1021 362 362 VAL H H 7.94 0.05 1 1022 362 362 VAL CA C 59.2 0.2 1 1023 362 362 VAL CB C 29.6 0.2 1 1024 362 362 VAL N N 117.0 0.1 1 1025 363 363 LEU H H 8.02 0.05 1 1026 363 363 LEU CB C 39.9 0.2 1 1027 363 363 LEU N N 119.3 0.1 1 1028 364 364 LEU H H 7.75 0.05 1 1029 364 364 LEU CA C 56.8 0.2 1 1030 364 364 LEU CB C 39.7 0.2 1 1031 364 364 LEU N N 114.4 0.1 1 1032 365 365 GLN H H 7.56 0.05 1 1033 365 365 GLN CA C 57.9 0.2 1 1034 365 365 GLN CB C 28.9 0.2 1 1035 365 365 GLN N N 115.9 0.1 1 1036 366 366 ARG H H 8.20 0.05 1 1037 366 366 ARG CA C 54.9 0.2 1 1038 366 366 ARG CB C 29.8 0.2 1 1039 366 366 ARG N N 114.7 0.1 1 1040 367 367 LEU H H 8.34 0.05 1 1041 367 367 LEU CA C 51.2 0.2 1 1042 367 367 LEU CB C 41.1 0.2 1 1043 367 367 LEU N N 119.2 0.1 1 1044 368 368 PRO CA C 65.0 0.2 1 1045 368 368 PRO CB C 30.4 0.2 1 1046 369 369 GLY H H 8.59 0.05 1 1047 369 369 GLY CA C 44.2 0.2 1 1048 369 369 GLY N N 107.3 0.1 1 1049 370 370 ILE H H 7.76 0.05 1 1050 370 370 ILE CA C 61.5 0.2 1 1051 370 370 ILE CB C 37.3 0.2 1 1052 370 370 ILE N N 122.6 0.1 1 1053 371 371 ARG H H 9.07 0.05 1 1054 371 371 ARG CA C 54.6 0.2 1 1055 371 371 ARG CB C 31.1 0.2 1 1056 371 371 ARG N N 123.9 0.1 1 1057 372 372 LEU H H 8.52 0.05 1 1058 372 372 LEU CA C 55.7 0.2 1 1059 372 372 LEU CB C 42.0 0.2 1 1060 372 372 LEU N N 120.0 0.1 1 1061 373 373 GLY H H 9.50 0.05 1 1062 373 373 GLY CA C 44.6 0.2 1 1063 373 373 GLY N N 108.9 0.1 1 1064 374 374 ILE H H 7.06 0.05 1 1065 374 374 ILE CA C 57.6 0.2 1 1066 374 374 ILE CB C 39.2 0.2 1 1067 374 374 ILE N N 113.3 0.1 1 1068 375 375 PRO CA C 62.3 0.2 1 1069 375 375 PRO CB C 31.6 0.2 1 1070 376 376 GLU H H 9.02 0.05 1 1071 376 376 GLU CA C 59.7 0.2 1 1072 376 376 GLU CB C 28.7 0.2 1 1073 376 376 GLU N N 124.4 0.1 1 1074 377 377 THR H H 7.56 0.05 1 1075 377 377 THR CA C 62.7 0.2 1 1076 377 377 THR CB C 68.3 0.2 1 1077 377 377 THR N N 107.3 0.1 1 1078 378 378 GLN H H 7.87 0.05 1 1079 378 378 GLN CA C 54.7 0.2 1 1080 378 378 GLN CB C 28.5 0.2 1 1081 378 378 GLN N N 119.2 0.1 1 1082 379 379 LEU H H 7.20 0.05 1 1083 379 379 LEU CA C 55.1 0.2 1 1084 379 379 LEU CB C 42.0 0.2 1 1085 379 379 LEU N N 121.1 0.1 1 1086 380 380 ARG H H 9.16 0.05 1 1087 380 380 ARG CA C 54.0 0.2 1 1088 380 380 ARG CB C 30.7 0.2 1 1089 380 380 ARG N N 123.3 0.1 1 1090 381 381 TRP H H 8.94 0.05 1 1091 381 381 TRP CA C 56.5 0.2 1 1092 381 381 TRP CB C 30.1 0.2 1 1093 381 381 TRP N N 124.8 0.1 1 1094 382 382 SER H H 8.73 0.05 1 1095 382 382 SER CA C 58.3 0.2 1 1096 382 382 SER CB C 63.3 0.2 1 1097 382 382 SER N N 114.1 0.1 1 1098 383 383 GLU H H 9.56 0.05 1 1099 383 383 GLU CA C 54.6 0.2 1 1100 383 383 GLU CB C 28.3 0.2 1 1101 383 383 GLU N N 128.7 0.1 1 1102 384 384 GLY H H 8.13 0.05 1 1103 384 384 GLY CA C 47.5 0.2 1 1104 384 384 GLY N N 108.6 0.1 1 1105 385 385 MET H H 8.63 0.05 1 1106 385 385 MET CA C 55.8 0.2 1 1107 385 385 MET CB C 26.7 0.2 1 1108 385 385 MET N N 106.9 0.1 1 1109 388 388 ARG CA C 54.9 0.2 1 1110 389 389 GLY H H 8.87 0.05 1 1111 389 389 GLY CA C 46.4 0.2 1 1112 389 389 GLY N N 110.4 0.1 1 1113 390 390 PRO CA C 60.8 0.2 1 1114 390 390 PRO CB C 30.3 0.2 1 1115 391 391 LEU H H 8.85 0.05 1 1116 391 391 LEU CA C 55.6 0.2 1 1117 391 391 LEU CB C 42.2 0.2 1 1118 391 391 LEU N N 120.8 0.1 1 1119 392 392 GLU H H 6.90 0.05 1 1120 392 392 GLU CA C 54.0 0.2 1 1121 392 392 GLU CB C 32.4 0.2 1 1122 392 392 GLU N N 113.4 0.1 1 1123 394 394 PRO CA C 61.7 0.2 1 1124 395 395 VAL H H 9.59 0.05 1 1125 395 395 VAL CA C 59.2 0.2 1 1126 395 395 VAL CB C 35.2 0.2 1 1127 395 395 VAL N N 121.6 0.1 1 1128 396 396 VAL H H 8.57 0.05 1 1129 396 396 VAL CA C 58.5 0.2 1 1130 396 396 VAL CB C 33.1 0.2 1 1131 396 396 VAL N N 112.8 0.1 1 1132 397 397 TRP H H 7.25 0.05 1 1133 397 397 TRP CA C 59.3 0.2 1 1134 397 397 TRP CB C 27.4 0.2 1 1135 397 397 TRP N N 120.4 0.1 1 stop_ save_