data_26750 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26750 _Entry.Title ; Cytochrome P450 MycG ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-02-29 _Entry.Accession_date 2016-02-29 _Entry.Last_release_date 2016-03-01 _Entry.Original_release_date 2016-03-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone 1H, 13C, 15N resonance assignments' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Drew Tietz . R. . . 26750 2 Thomas Pochapsky . C. . . 26750 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26750 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 561 26750 '15N chemical shifts' 285 26750 '1H chemical shifts' 288 26750 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-08-11 . original BMRB . 26750 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26750 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.biochem.7b00291 _Citation.PubMed_ID 28488849 _Citation.Full_citation . _Citation.Title ; Solution Conformations and Dynamics of Substrate-Bound Cytochrome P450 MycG ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 56 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2701 _Citation.Page_last 2714 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Drew Tietz D. R. . . 26750 1 2 Larissa Podust L. M. . . 26750 1 3 David Sherman D. H. . . 26750 1 4 Thomas Pochapsky T. C. . . 26750 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antibiotic biosynthesis' 26750 1 'heme protein' 26750 1 metalloenzyme 26750 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26750 _Assembly.ID 1 _Assembly.Name 'MycG-MIV complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MycG 1 $MycG A . yes native no no . . . 26750 1 2 Heme 2 $entity_HEM A . no native no no . . . 26750 1 3 'Mycinamicin IV' 3 $entity_MIV A . no native no no . . . 26750 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2Y46 . . X-ray . . . 26750 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID monoxygenation 26750 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MycG _Entity.Sf_category entity _Entity.Sf_framecode MycG _Entity.Entry_ID 26750 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MycG _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTSAEPRAYPFNDVHGLTLA GRYGELQETEPVSRVRPPYG EEAWLVTRYEDVRAVLGDGR FVRGPSMTRDEPRTRPEMVK GGLLSMDPPEHSRLRRLVVK AFTARRAESLRPRAREIAHE LVDQMAATGQPADLVAMFAR QLPVRVICELLGVPSADHDR FTRWSGAFLSTAEVTAEEMQ EAAEQAYAYMGDLIDRRRKE PTDDLVSALVQARDQQDSLS EQELLDLAIGLLVAGYESTT TQIADFVYLLMTRPELRRQL LDRPELIPSAVEELTRWVPL GVGTAFPRYAVEDVTLRGVT IRAGEPVLASTGAANRDQAQ FPDADRIDVDRTPNQHLGFG HGVHHCLGAPLARVELQVAL EVLLQRLPGIRLGIPETQLR WSEGMLLRGPLELPVVW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 397 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment MycG _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP Q59523 . MycG . . . . . . . . . . . . . . 26750 1 . yes PDB 2Y46 . MycG . . . . . . . . . . . . . . 26750 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Biosynthetic monooxygenase' 26750 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 26750 1 2 2 THR . 26750 1 3 3 SER . 26750 1 4 4 ALA . 26750 1 5 5 GLU . 26750 1 6 6 PRO . 26750 1 7 7 ARG . 26750 1 8 8 ALA . 26750 1 9 9 TYR . 26750 1 10 10 PRO . 26750 1 11 11 PHE . 26750 1 12 12 ASN . 26750 1 13 13 ASP . 26750 1 14 14 VAL . 26750 1 15 15 HIS . 26750 1 16 16 GLY . 26750 1 17 17 LEU . 26750 1 18 18 THR . 26750 1 19 19 LEU . 26750 1 20 20 ALA . 26750 1 21 21 GLY . 26750 1 22 22 ARG . 26750 1 23 23 TYR . 26750 1 24 24 GLY . 26750 1 25 25 GLU . 26750 1 26 26 LEU . 26750 1 27 27 GLN . 26750 1 28 28 GLU . 26750 1 29 29 THR . 26750 1 30 30 GLU . 26750 1 31 31 PRO . 26750 1 32 32 VAL . 26750 1 33 33 SER . 26750 1 34 34 ARG . 26750 1 35 35 VAL . 26750 1 36 36 ARG . 26750 1 37 37 PRO . 26750 1 38 38 PRO . 26750 1 39 39 TYR . 26750 1 40 40 GLY . 26750 1 41 41 GLU . 26750 1 42 42 GLU . 26750 1 43 43 ALA . 26750 1 44 44 TRP . 26750 1 45 45 LEU . 26750 1 46 46 VAL . 26750 1 47 47 THR . 26750 1 48 48 ARG . 26750 1 49 49 TYR . 26750 1 50 50 GLU . 26750 1 51 51 ASP . 26750 1 52 52 VAL . 26750 1 53 53 ARG . 26750 1 54 54 ALA . 26750 1 55 55 VAL . 26750 1 56 56 LEU . 26750 1 57 57 GLY . 26750 1 58 58 ASP . 26750 1 59 59 GLY . 26750 1 60 60 ARG . 26750 1 61 61 PHE . 26750 1 62 62 VAL . 26750 1 63 63 ARG . 26750 1 64 64 GLY . 26750 1 65 65 PRO . 26750 1 66 66 SER . 26750 1 67 67 MET . 26750 1 68 68 THR . 26750 1 69 69 ARG . 26750 1 70 70 ASP . 26750 1 71 71 GLU . 26750 1 72 72 PRO . 26750 1 73 73 ARG . 26750 1 74 74 THR . 26750 1 75 75 ARG . 26750 1 76 76 PRO . 26750 1 77 77 GLU . 26750 1 78 78 MET . 26750 1 79 79 VAL . 26750 1 80 80 LYS . 26750 1 81 81 GLY . 26750 1 82 82 GLY . 26750 1 83 83 LEU . 26750 1 84 84 LEU . 26750 1 85 85 SER . 26750 1 86 86 MET . 26750 1 87 87 ASP . 26750 1 88 88 PRO . 26750 1 89 89 PRO . 26750 1 90 90 GLU . 26750 1 91 91 HIS . 26750 1 92 92 SER . 26750 1 93 93 ARG . 26750 1 94 94 LEU . 26750 1 95 95 ARG . 26750 1 96 96 ARG . 26750 1 97 97 LEU . 26750 1 98 98 VAL . 26750 1 99 99 VAL . 26750 1 100 100 LYS . 26750 1 101 101 ALA . 26750 1 102 102 PHE . 26750 1 103 103 THR . 26750 1 104 104 ALA . 26750 1 105 105 ARG . 26750 1 106 106 ARG . 26750 1 107 107 ALA . 26750 1 108 108 GLU . 26750 1 109 109 SER . 26750 1 110 110 LEU . 26750 1 111 111 ARG . 26750 1 112 112 PRO . 26750 1 113 113 ARG . 26750 1 114 114 ALA . 26750 1 115 115 ARG . 26750 1 116 116 GLU . 26750 1 117 117 ILE . 26750 1 118 118 ALA . 26750 1 119 119 HIS . 26750 1 120 120 GLU . 26750 1 121 121 LEU . 26750 1 122 122 VAL . 26750 1 123 123 ASP . 26750 1 124 124 GLN . 26750 1 125 125 MET . 26750 1 126 126 ALA . 26750 1 127 127 ALA . 26750 1 128 128 THR . 26750 1 129 129 GLY . 26750 1 130 130 GLN . 26750 1 131 131 PRO . 26750 1 132 132 ALA . 26750 1 133 133 ASP . 26750 1 134 134 LEU . 26750 1 135 135 VAL . 26750 1 136 136 ALA . 26750 1 137 137 MET . 26750 1 138 138 PHE . 26750 1 139 139 ALA . 26750 1 140 140 ARG . 26750 1 141 141 GLN . 26750 1 142 142 LEU . 26750 1 143 143 PRO . 26750 1 144 144 VAL . 26750 1 145 145 ARG . 26750 1 146 146 VAL . 26750 1 147 147 ILE . 26750 1 148 148 CYS . 26750 1 149 149 GLU . 26750 1 150 150 LEU . 26750 1 151 151 LEU . 26750 1 152 152 GLY . 26750 1 153 153 VAL . 26750 1 154 154 PRO . 26750 1 155 155 SER . 26750 1 156 156 ALA . 26750 1 157 157 ASP . 26750 1 158 158 HIS . 26750 1 159 159 ASP . 26750 1 160 160 ARG . 26750 1 161 161 PHE . 26750 1 162 162 THR . 26750 1 163 163 ARG . 26750 1 164 164 TRP . 26750 1 165 165 SER . 26750 1 166 166 GLY . 26750 1 167 167 ALA . 26750 1 168 168 PHE . 26750 1 169 169 LEU . 26750 1 170 170 SER . 26750 1 171 171 THR . 26750 1 172 172 ALA . 26750 1 173 173 GLU . 26750 1 174 174 VAL . 26750 1 175 175 THR . 26750 1 176 176 ALA . 26750 1 177 177 GLU . 26750 1 178 178 GLU . 26750 1 179 179 MET . 26750 1 180 180 GLN . 26750 1 181 181 GLU . 26750 1 182 182 ALA . 26750 1 183 183 ALA . 26750 1 184 184 GLU . 26750 1 185 185 GLN . 26750 1 186 186 ALA . 26750 1 187 187 TYR . 26750 1 188 188 ALA . 26750 1 189 189 TYR . 26750 1 190 190 MET . 26750 1 191 191 GLY . 26750 1 192 192 ASP . 26750 1 193 193 LEU . 26750 1 194 194 ILE . 26750 1 195 195 ASP . 26750 1 196 196 ARG . 26750 1 197 197 ARG . 26750 1 198 198 ARG . 26750 1 199 199 LYS . 26750 1 200 200 GLU . 26750 1 201 201 PRO . 26750 1 202 202 THR . 26750 1 203 203 ASP . 26750 1 204 204 ASP . 26750 1 205 205 LEU . 26750 1 206 206 VAL . 26750 1 207 207 SER . 26750 1 208 208 ALA . 26750 1 209 209 LEU . 26750 1 210 210 VAL . 26750 1 211 211 GLN . 26750 1 212 212 ALA . 26750 1 213 213 ARG . 26750 1 214 214 ASP . 26750 1 215 215 GLN . 26750 1 216 216 GLN . 26750 1 217 217 ASP . 26750 1 218 218 SER . 26750 1 219 219 LEU . 26750 1 220 220 SER . 26750 1 221 221 GLU . 26750 1 222 222 GLN . 26750 1 223 223 GLU . 26750 1 224 224 LEU . 26750 1 225 225 LEU . 26750 1 226 226 ASP . 26750 1 227 227 LEU . 26750 1 228 228 ALA . 26750 1 229 229 ILE . 26750 1 230 230 GLY . 26750 1 231 231 LEU . 26750 1 232 232 LEU . 26750 1 233 233 VAL . 26750 1 234 234 ALA . 26750 1 235 235 GLY . 26750 1 236 236 TYR . 26750 1 237 237 GLU . 26750 1 238 238 SER . 26750 1 239 239 THR . 26750 1 240 240 THR . 26750 1 241 241 THR . 26750 1 242 242 GLN . 26750 1 243 243 ILE . 26750 1 244 244 ALA . 26750 1 245 245 ASP . 26750 1 246 246 PHE . 26750 1 247 247 VAL . 26750 1 248 248 TYR . 26750 1 249 249 LEU . 26750 1 250 250 LEU . 26750 1 251 251 MET . 26750 1 252 252 THR . 26750 1 253 253 ARG . 26750 1 254 254 PRO . 26750 1 255 255 GLU . 26750 1 256 256 LEU . 26750 1 257 257 ARG . 26750 1 258 258 ARG . 26750 1 259 259 GLN . 26750 1 260 260 LEU . 26750 1 261 261 LEU . 26750 1 262 262 ASP . 26750 1 263 263 ARG . 26750 1 264 264 PRO . 26750 1 265 265 GLU . 26750 1 266 266 LEU . 26750 1 267 267 ILE . 26750 1 268 268 PRO . 26750 1 269 269 SER . 26750 1 270 270 ALA . 26750 1 271 271 VAL . 26750 1 272 272 GLU . 26750 1 273 273 GLU . 26750 1 274 274 LEU . 26750 1 275 275 THR . 26750 1 276 276 ARG . 26750 1 277 277 TRP . 26750 1 278 278 VAL . 26750 1 279 279 PRO . 26750 1 280 280 LEU . 26750 1 281 281 GLY . 26750 1 282 282 VAL . 26750 1 283 283 GLY . 26750 1 284 284 THR . 26750 1 285 285 ALA . 26750 1 286 286 PHE . 26750 1 287 287 PRO . 26750 1 288 288 ARG . 26750 1 289 289 TYR . 26750 1 290 290 ALA . 26750 1 291 291 VAL . 26750 1 292 292 GLU . 26750 1 293 293 ASP . 26750 1 294 294 VAL . 26750 1 295 295 THR . 26750 1 296 296 LEU . 26750 1 297 297 ARG . 26750 1 298 298 GLY . 26750 1 299 299 VAL . 26750 1 300 300 THR . 26750 1 301 301 ILE . 26750 1 302 302 ARG . 26750 1 303 303 ALA . 26750 1 304 304 GLY . 26750 1 305 305 GLU . 26750 1 306 306 PRO . 26750 1 307 307 VAL . 26750 1 308 308 LEU . 26750 1 309 309 ALA . 26750 1 310 310 SER . 26750 1 311 311 THR . 26750 1 312 312 GLY . 26750 1 313 313 ALA . 26750 1 314 314 ALA . 26750 1 315 315 ASN . 26750 1 316 316 ARG . 26750 1 317 317 ASP . 26750 1 318 318 GLN . 26750 1 319 319 ALA . 26750 1 320 320 GLN . 26750 1 321 321 PHE . 26750 1 322 322 PRO . 26750 1 323 323 ASP . 26750 1 324 324 ALA . 26750 1 325 325 ASP . 26750 1 326 326 ARG . 26750 1 327 327 ILE . 26750 1 328 328 ASP . 26750 1 329 329 VAL . 26750 1 330 330 ASP . 26750 1 331 331 ARG . 26750 1 332 332 THR . 26750 1 333 333 PRO . 26750 1 334 334 ASN . 26750 1 335 335 GLN . 26750 1 336 336 HIS . 26750 1 337 337 LEU . 26750 1 338 338 GLY . 26750 1 339 339 PHE . 26750 1 340 340 GLY . 26750 1 341 341 HIS . 26750 1 342 342 GLY . 26750 1 343 343 VAL . 26750 1 344 344 HIS . 26750 1 345 345 HIS . 26750 1 346 346 CYS . 26750 1 347 347 LEU . 26750 1 348 348 GLY . 26750 1 349 349 ALA . 26750 1 350 350 PRO . 26750 1 351 351 LEU . 26750 1 352 352 ALA . 26750 1 353 353 ARG . 26750 1 354 354 VAL . 26750 1 355 355 GLU . 26750 1 356 356 LEU . 26750 1 357 357 GLN . 26750 1 358 358 VAL . 26750 1 359 359 ALA . 26750 1 360 360 LEU . 26750 1 361 361 GLU . 26750 1 362 362 VAL . 26750 1 363 363 LEU . 26750 1 364 364 LEU . 26750 1 365 365 GLN . 26750 1 366 366 ARG . 26750 1 367 367 LEU . 26750 1 368 368 PRO . 26750 1 369 369 GLY . 26750 1 370 370 ILE . 26750 1 371 371 ARG . 26750 1 372 372 LEU . 26750 1 373 373 GLY . 26750 1 374 374 ILE . 26750 1 375 375 PRO . 26750 1 376 376 GLU . 26750 1 377 377 THR . 26750 1 378 378 GLN . 26750 1 379 379 LEU . 26750 1 380 380 ARG . 26750 1 381 381 TRP . 26750 1 382 382 SER . 26750 1 383 383 GLU . 26750 1 384 384 GLY . 26750 1 385 385 MET . 26750 1 386 386 LEU . 26750 1 387 387 LEU . 26750 1 388 388 ARG . 26750 1 389 389 GLY . 26750 1 390 390 PRO . 26750 1 391 391 LEU . 26750 1 392 392 GLU . 26750 1 393 393 LEU . 26750 1 394 394 PRO . 26750 1 395 395 VAL . 26750 1 396 396 VAL . 26750 1 397 397 TRP . 26750 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 26750 1 . THR 2 2 26750 1 . SER 3 3 26750 1 . ALA 4 4 26750 1 . GLU 5 5 26750 1 . PRO 6 6 26750 1 . ARG 7 7 26750 1 . ALA 8 8 26750 1 . TYR 9 9 26750 1 . PRO 10 10 26750 1 . PHE 11 11 26750 1 . ASN 12 12 26750 1 . ASP 13 13 26750 1 . VAL 14 14 26750 1 . HIS 15 15 26750 1 . GLY 16 16 26750 1 . LEU 17 17 26750 1 . THR 18 18 26750 1 . LEU 19 19 26750 1 . ALA 20 20 26750 1 . GLY 21 21 26750 1 . ARG 22 22 26750 1 . TYR 23 23 26750 1 . GLY 24 24 26750 1 . GLU 25 25 26750 1 . LEU 26 26 26750 1 . GLN 27 27 26750 1 . GLU 28 28 26750 1 . THR 29 29 26750 1 . GLU 30 30 26750 1 . PRO 31 31 26750 1 . VAL 32 32 26750 1 . SER 33 33 26750 1 . ARG 34 34 26750 1 . VAL 35 35 26750 1 . ARG 36 36 26750 1 . PRO 37 37 26750 1 . PRO 38 38 26750 1 . TYR 39 39 26750 1 . GLY 40 40 26750 1 . GLU 41 41 26750 1 . GLU 42 42 26750 1 . ALA 43 43 26750 1 . TRP 44 44 26750 1 . LEU 45 45 26750 1 . VAL 46 46 26750 1 . THR 47 47 26750 1 . ARG 48 48 26750 1 . TYR 49 49 26750 1 . GLU 50 50 26750 1 . ASP 51 51 26750 1 . VAL 52 52 26750 1 . ARG 53 53 26750 1 . ALA 54 54 26750 1 . VAL 55 55 26750 1 . LEU 56 56 26750 1 . GLY 57 57 26750 1 . ASP 58 58 26750 1 . GLY 59 59 26750 1 . ARG 60 60 26750 1 . PHE 61 61 26750 1 . VAL 62 62 26750 1 . ARG 63 63 26750 1 . GLY 64 64 26750 1 . PRO 65 65 26750 1 . SER 66 66 26750 1 . MET 67 67 26750 1 . THR 68 68 26750 1 . ARG 69 69 26750 1 . ASP 70 70 26750 1 . GLU 71 71 26750 1 . PRO 72 72 26750 1 . ARG 73 73 26750 1 . THR 74 74 26750 1 . ARG 75 75 26750 1 . PRO 76 76 26750 1 . GLU 77 77 26750 1 . MET 78 78 26750 1 . VAL 79 79 26750 1 . LYS 80 80 26750 1 . GLY 81 81 26750 1 . GLY 82 82 26750 1 . LEU 83 83 26750 1 . LEU 84 84 26750 1 . SER 85 85 26750 1 . MET 86 86 26750 1 . ASP 87 87 26750 1 . PRO 88 88 26750 1 . PRO 89 89 26750 1 . GLU 90 90 26750 1 . HIS 91 91 26750 1 . SER 92 92 26750 1 . ARG 93 93 26750 1 . LEU 94 94 26750 1 . ARG 95 95 26750 1 . ARG 96 96 26750 1 . LEU 97 97 26750 1 . VAL 98 98 26750 1 . VAL 99 99 26750 1 . LYS 100 100 26750 1 . ALA 101 101 26750 1 . PHE 102 102 26750 1 . THR 103 103 26750 1 . ALA 104 104 26750 1 . ARG 105 105 26750 1 . ARG 106 106 26750 1 . ALA 107 107 26750 1 . GLU 108 108 26750 1 . SER 109 109 26750 1 . LEU 110 110 26750 1 . ARG 111 111 26750 1 . PRO 112 112 26750 1 . ARG 113 113 26750 1 . ALA 114 114 26750 1 . ARG 115 115 26750 1 . GLU 116 116 26750 1 . ILE 117 117 26750 1 . ALA 118 118 26750 1 . HIS 119 119 26750 1 . GLU 120 120 26750 1 . LEU 121 121 26750 1 . VAL 122 122 26750 1 . ASP 123 123 26750 1 . GLN 124 124 26750 1 . MET 125 125 26750 1 . ALA 126 126 26750 1 . ALA 127 127 26750 1 . THR 128 128 26750 1 . GLY 129 129 26750 1 . GLN 130 130 26750 1 . PRO 131 131 26750 1 . ALA 132 132 26750 1 . ASP 133 133 26750 1 . LEU 134 134 26750 1 . VAL 135 135 26750 1 . ALA 136 136 26750 1 . MET 137 137 26750 1 . PHE 138 138 26750 1 . ALA 139 139 26750 1 . ARG 140 140 26750 1 . GLN 141 141 26750 1 . LEU 142 142 26750 1 . PRO 143 143 26750 1 . VAL 144 144 26750 1 . ARG 145 145 26750 1 . VAL 146 146 26750 1 . ILE 147 147 26750 1 . CYS 148 148 26750 1 . GLU 149 149 26750 1 . LEU 150 150 26750 1 . LEU 151 151 26750 1 . GLY 152 152 26750 1 . VAL 153 153 26750 1 . PRO 154 154 26750 1 . SER 155 155 26750 1 . ALA 156 156 26750 1 . ASP 157 157 26750 1 . HIS 158 158 26750 1 . ASP 159 159 26750 1 . ARG 160 160 26750 1 . PHE 161 161 26750 1 . THR 162 162 26750 1 . ARG 163 163 26750 1 . TRP 164 164 26750 1 . SER 165 165 26750 1 . GLY 166 166 26750 1 . ALA 167 167 26750 1 . PHE 168 168 26750 1 . LEU 169 169 26750 1 . SER 170 170 26750 1 . THR 171 171 26750 1 . ALA 172 172 26750 1 . GLU 173 173 26750 1 . VAL 174 174 26750 1 . THR 175 175 26750 1 . ALA 176 176 26750 1 . GLU 177 177 26750 1 . GLU 178 178 26750 1 . MET 179 179 26750 1 . GLN 180 180 26750 1 . GLU 181 181 26750 1 . ALA 182 182 26750 1 . ALA 183 183 26750 1 . GLU 184 184 26750 1 . GLN 185 185 26750 1 . ALA 186 186 26750 1 . TYR 187 187 26750 1 . ALA 188 188 26750 1 . TYR 189 189 26750 1 . MET 190 190 26750 1 . GLY 191 191 26750 1 . ASP 192 192 26750 1 . LEU 193 193 26750 1 . ILE 194 194 26750 1 . ASP 195 195 26750 1 . ARG 196 196 26750 1 . ARG 197 197 26750 1 . ARG 198 198 26750 1 . LYS 199 199 26750 1 . GLU 200 200 26750 1 . PRO 201 201 26750 1 . THR 202 202 26750 1 . ASP 203 203 26750 1 . ASP 204 204 26750 1 . LEU 205 205 26750 1 . VAL 206 206 26750 1 . SER 207 207 26750 1 . ALA 208 208 26750 1 . LEU 209 209 26750 1 . VAL 210 210 26750 1 . GLN 211 211 26750 1 . ALA 212 212 26750 1 . ARG 213 213 26750 1 . ASP 214 214 26750 1 . GLN 215 215 26750 1 . GLN 216 216 26750 1 . ASP 217 217 26750 1 . SER 218 218 26750 1 . LEU 219 219 26750 1 . SER 220 220 26750 1 . GLU 221 221 26750 1 . GLN 222 222 26750 1 . GLU 223 223 26750 1 . LEU 224 224 26750 1 . LEU 225 225 26750 1 . ASP 226 226 26750 1 . LEU 227 227 26750 1 . ALA 228 228 26750 1 . ILE 229 229 26750 1 . GLY 230 230 26750 1 . LEU 231 231 26750 1 . LEU 232 232 26750 1 . VAL 233 233 26750 1 . ALA 234 234 26750 1 . GLY 235 235 26750 1 . TYR 236 236 26750 1 . GLU 237 237 26750 1 . SER 238 238 26750 1 . THR 239 239 26750 1 . THR 240 240 26750 1 . THR 241 241 26750 1 . GLN 242 242 26750 1 . ILE 243 243 26750 1 . ALA 244 244 26750 1 . ASP 245 245 26750 1 . PHE 246 246 26750 1 . VAL 247 247 26750 1 . TYR 248 248 26750 1 . LEU 249 249 26750 1 . LEU 250 250 26750 1 . MET 251 251 26750 1 . THR 252 252 26750 1 . ARG 253 253 26750 1 . PRO 254 254 26750 1 . GLU 255 255 26750 1 . LEU 256 256 26750 1 . ARG 257 257 26750 1 . ARG 258 258 26750 1 . GLN 259 259 26750 1 . LEU 260 260 26750 1 . LEU 261 261 26750 1 . ASP 262 262 26750 1 . ARG 263 263 26750 1 . PRO 264 264 26750 1 . GLU 265 265 26750 1 . LEU 266 266 26750 1 . ILE 267 267 26750 1 . PRO 268 268 26750 1 . SER 269 269 26750 1 . ALA 270 270 26750 1 . VAL 271 271 26750 1 . GLU 272 272 26750 1 . GLU 273 273 26750 1 . LEU 274 274 26750 1 . THR 275 275 26750 1 . ARG 276 276 26750 1 . TRP 277 277 26750 1 . VAL 278 278 26750 1 . PRO 279 279 26750 1 . LEU 280 280 26750 1 . GLY 281 281 26750 1 . VAL 282 282 26750 1 . GLY 283 283 26750 1 . THR 284 284 26750 1 . ALA 285 285 26750 1 . PHE 286 286 26750 1 . PRO 287 287 26750 1 . ARG 288 288 26750 1 . TYR 289 289 26750 1 . ALA 290 290 26750 1 . VAL 291 291 26750 1 . GLU 292 292 26750 1 . ASP 293 293 26750 1 . VAL 294 294 26750 1 . THR 295 295 26750 1 . LEU 296 296 26750 1 . ARG 297 297 26750 1 . GLY 298 298 26750 1 . VAL 299 299 26750 1 . THR 300 300 26750 1 . ILE 301 301 26750 1 . ARG 302 302 26750 1 . ALA 303 303 26750 1 . GLY 304 304 26750 1 . GLU 305 305 26750 1 . PRO 306 306 26750 1 . VAL 307 307 26750 1 . LEU 308 308 26750 1 . ALA 309 309 26750 1 . SER 310 310 26750 1 . THR 311 311 26750 1 . GLY 312 312 26750 1 . ALA 313 313 26750 1 . ALA 314 314 26750 1 . ASN 315 315 26750 1 . ARG 316 316 26750 1 . ASP 317 317 26750 1 . GLN 318 318 26750 1 . ALA 319 319 26750 1 . GLN 320 320 26750 1 . PHE 321 321 26750 1 . PRO 322 322 26750 1 . ASP 323 323 26750 1 . ALA 324 324 26750 1 . ASP 325 325 26750 1 . ARG 326 326 26750 1 . ILE 327 327 26750 1 . ASP 328 328 26750 1 . VAL 329 329 26750 1 . ASP 330 330 26750 1 . ARG 331 331 26750 1 . THR 332 332 26750 1 . PRO 333 333 26750 1 . ASN 334 334 26750 1 . GLN 335 335 26750 1 . HIS 336 336 26750 1 . LEU 337 337 26750 1 . GLY 338 338 26750 1 . PHE 339 339 26750 1 . GLY 340 340 26750 1 . HIS 341 341 26750 1 . GLY 342 342 26750 1 . VAL 343 343 26750 1 . HIS 344 344 26750 1 . HIS 345 345 26750 1 . CYS 346 346 26750 1 . LEU 347 347 26750 1 . GLY 348 348 26750 1 . ALA 349 349 26750 1 . PRO 350 350 26750 1 . LEU 351 351 26750 1 . ALA 352 352 26750 1 . ARG 353 353 26750 1 . VAL 354 354 26750 1 . GLU 355 355 26750 1 . LEU 356 356 26750 1 . GLN 357 357 26750 1 . VAL 358 358 26750 1 . ALA 359 359 26750 1 . LEU 360 360 26750 1 . GLU 361 361 26750 1 . VAL 362 362 26750 1 . LEU 363 363 26750 1 . LEU 364 364 26750 1 . GLN 365 365 26750 1 . ARG 366 366 26750 1 . LEU 367 367 26750 1 . PRO 368 368 26750 1 . GLY 369 369 26750 1 . ILE 370 370 26750 1 . ARG 371 371 26750 1 . LEU 372 372 26750 1 . GLY 373 373 26750 1 . ILE 374 374 26750 1 . PRO 375 375 26750 1 . GLU 376 376 26750 1 . THR 377 377 26750 1 . GLN 378 378 26750 1 . LEU 379 379 26750 1 . ARG 380 380 26750 1 . TRP 381 381 26750 1 . SER 382 382 26750 1 . GLU 383 383 26750 1 . GLY 384 384 26750 1 . MET 385 385 26750 1 . LEU 386 386 26750 1 . LEU 387 387 26750 1 . ARG 388 388 26750 1 . GLY 389 389 26750 1 . PRO 390 390 26750 1 . LEU 391 391 26750 1 . GLU 392 392 26750 1 . LEU 393 393 26750 1 . PRO 394 394 26750 1 . VAL 395 395 26750 1 . VAL 396 396 26750 1 . TRP 397 397 26750 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 26750 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 26750 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 26750 2 HEM 'Three letter code' 26750 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEM $chem_comp_HEM 26750 2 stop_ save_ save_entity_MIV _Entity.Sf_category entity _Entity.Sf_framecode entity_MIV _Entity.Entry_ID 26750 _Entity.ID 3 _Entity.BMRB_code MIV _Entity.Name 'MYCINAMICIN IV' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 695.880 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MYCINAMICIN IV' BMRB 26750 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MYCINAMICIN IV' BMRB 26750 3 MIV 'Three letter code' 26750 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MIV $chem_comp_MIV 26750 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26750 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MycG . 28040 organism . 'Micromonospora griseorubida' 'high GC Gram+' . . Bacteria . Micromonospora griseorubida . . . . . . . . . . . . . 26750 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26750 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MycG . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pDNC . . . 26750 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 26750 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2016-01-20 _Chem_comp.Modified_date 2016-01-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O SMILES ACDLabs 12.01 26750 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES CACTVS 3.385 26750 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES_CANONICAL CACTVS 3.385 26750 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 26750 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 26750 HEM ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; InChI InChI 1.03 26750 HEM KABFMIBPWCXCRK-RGGAHWMASA-L InChIKey InChI 1.03 26750 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 26750 HEM [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron 'SYSTEMATIC NAME' ACDLabs 12.01 26750 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 26750 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 26750 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 26750 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 26750 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 26750 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 26750 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 26750 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 26750 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 26750 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 26750 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 26750 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 26750 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 26750 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 26750 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 no no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 26750 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 26750 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 26750 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 no no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 26750 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 26750 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 26750 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 26750 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 26750 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 26750 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 26750 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 26750 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 26750 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 26750 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 26750 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 no no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 26750 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 no no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 26750 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 no no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 26750 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 no no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 26750 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 26750 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 26750 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 26750 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 26750 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 26750 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 26750 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 26750 HEM NB NB NB NB . N . . N 0 . . . 1 no no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 26750 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 26750 HEM ND ND ND ND . N . . N 0 . . . 1 no no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 26750 HEM FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 26750 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 26750 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 26750 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 26750 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 26750 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 26750 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 26750 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.905 . -15.575 . 40.197 . -3.662 -3.862 0.782 50 . 26750 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.268 . -16.991 . 41.102 . -4.024 -2.121 0.869 51 . 26750 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.368 . -18.237 . 40.627 . -3.825 -1.956 -1.597 52 . 26750 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 6.004 . -16.819 . 39.725 . -3.464 -3.697 -1.684 53 . 26750 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 26750 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 26750 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 26750 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 26750 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 26750 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 26750 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 0.153 . -25.793 . 33.346 . 6.554 1.949 -0.639 60 . 26750 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.196 . -24.182 . 32.634 . 6.110 3.316 -1.689 61 . 26750 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 1.472 . -24.846 . 32.578 . 6.362 3.578 0.053 62 . 26750 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 26750 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 26750 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 26750 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 26750 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 26750 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 26750 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.055 . -22.216 . 42.999 . -4.052 1.687 1.738 69 . 26750 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.943 . -20.719 . 42.554 . -3.893 3.459 1.677 70 . 26750 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.767 . -19.646 . 41.835 . -4.262 3.408 -0.775 71 . 26750 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.119 . -21.141 . 42.290 . -4.421 1.636 -0.714 72 . 26750 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 26750 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 26750 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 26750 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CHA C1A no N 1 . 26750 HEM 2 . DOUB CHA C4D no N 2 . 26750 HEM 3 . SING CHA HHA no N 3 . 26750 HEM 4 . SING CHB C4A no N 4 . 26750 HEM 5 . DOUB CHB C1B no N 5 . 26750 HEM 6 . SING CHB HHB no N 6 . 26750 HEM 7 . SING CHC C4B no N 7 . 26750 HEM 8 . DOUB CHC C1C no N 8 . 26750 HEM 9 . SING CHC HHC no N 9 . 26750 HEM 10 . DOUB CHD C4C no N 10 . 26750 HEM 11 . SING CHD C1D no N 11 . 26750 HEM 12 . SING CHD HHD no N 12 . 26750 HEM 13 . DOUB C1A C2A yes N 13 . 26750 HEM 14 . SING C1A NA yes N 14 . 26750 HEM 15 . SING C2A C3A yes N 15 . 26750 HEM 16 . SING C2A CAA no N 16 . 26750 HEM 17 . DOUB C3A C4A yes N 17 . 26750 HEM 18 . SING C3A CMA no N 18 . 26750 HEM 19 . SING C4A NA yes N 19 . 26750 HEM 20 . SING CMA HMA no N 20 . 26750 HEM 21 . SING CMA HMAA no N 21 . 26750 HEM 22 . SING CMA HMAB no N 22 . 26750 HEM 23 . SING CAA CBA no N 23 . 26750 HEM 24 . SING CAA HAA no N 24 . 26750 HEM 25 . SING CAA HAAA no N 25 . 26750 HEM 26 . SING CBA CGA no N 26 . 26750 HEM 27 . SING CBA HBA no N 27 . 26750 HEM 28 . SING CBA HBAA no N 28 . 26750 HEM 29 . DOUB CGA O1A no N 29 . 26750 HEM 30 . SING CGA O2A no N 30 . 26750 HEM 31 . SING C1B C2B no N 31 . 26750 HEM 32 . SING C1B NB no N 32 . 26750 HEM 33 . DOUB C2B C3B no N 33 . 26750 HEM 34 . SING C2B CMB no N 34 . 26750 HEM 35 . SING C3B C4B no N 35 . 26750 HEM 36 . SING C3B CAB no N 36 . 26750 HEM 37 . DOUB C4B NB no N 37 . 26750 HEM 38 . SING CMB HMB no N 38 . 26750 HEM 39 . SING CMB HMBA no N 39 . 26750 HEM 40 . SING CMB HMBB no N 40 . 26750 HEM 41 . DOUB CAB CBB no N 41 . 26750 HEM 42 . SING CAB HAB no N 42 . 26750 HEM 43 . SING CBB HBB no N 43 . 26750 HEM 44 . SING CBB HBBA no N 44 . 26750 HEM 45 . SING C1C C2C yes N 45 . 26750 HEM 46 . SING C1C NC yes N 46 . 26750 HEM 47 . DOUB C2C C3C yes N 47 . 26750 HEM 48 . SING C2C CMC no N 48 . 26750 HEM 49 . SING C3C C4C yes N 49 . 26750 HEM 50 . SING C3C CAC no N 50 . 26750 HEM 51 . SING C4C NC yes N 51 . 26750 HEM 52 . SING CMC HMC no N 52 . 26750 HEM 53 . SING CMC HMCA no N 53 . 26750 HEM 54 . SING CMC HMCB no N 54 . 26750 HEM 55 . DOUB CAC CBC no N 55 . 26750 HEM 56 . SING CAC HAC no N 56 . 26750 HEM 57 . SING CBC HBC no N 57 . 26750 HEM 58 . SING CBC HBCA no N 58 . 26750 HEM 59 . SING C1D C2D no N 59 . 26750 HEM 60 . DOUB C1D ND no N 60 . 26750 HEM 61 . DOUB C2D C3D no N 61 . 26750 HEM 62 . SING C2D CMD no N 62 . 26750 HEM 63 . SING C3D C4D no N 63 . 26750 HEM 64 . SING C3D CAD no N 64 . 26750 HEM 65 . SING C4D ND no N 65 . 26750 HEM 66 . SING CMD HMD no N 66 . 26750 HEM 67 . SING CMD HMDA no N 67 . 26750 HEM 68 . SING CMD HMDB no N 68 . 26750 HEM 69 . SING CAD CBD no N 69 . 26750 HEM 70 . SING CAD HAD no N 70 . 26750 HEM 71 . SING CAD HADA no N 71 . 26750 HEM 72 . SING CBD CGD no N 72 . 26750 HEM 73 . SING CBD HBD no N 73 . 26750 HEM 74 . SING CBD HBDA no N 74 . 26750 HEM 75 . DOUB CGD O1D no N 75 . 26750 HEM 76 . SING CGD O2D no N 76 . 26750 HEM 77 . SING O2A H2A no N 77 . 26750 HEM 78 . SING O2D H2D no N 78 . 26750 HEM 79 . SING FE NA no N 79 . 26750 HEM 80 . SING FE NB no N 80 . 26750 HEM 81 . SING FE NC no N 81 . 26750 HEM 82 . SING FE ND no N 82 . 26750 HEM stop_ save_ save_chem_comp_MIV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MIV _Chem_comp.Entry_ID 26750 _Chem_comp.ID MIV _Chem_comp.Provenance PDB _Chem_comp.Name 'MYCINAMICIN IV' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MIV _Chem_comp.PDB_code MIV _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MIV _Chem_comp.Number_atoms_all 110 _Chem_comp.Number_atoms_nh 49 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C37 H61 N O11' _Chem_comp.Formula_weight 695.880 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2Y46 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCC1C(C=CC=CC(=O)C(CC(C(C(C=CC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)COC3C(C(C(C(O3)C)O)OC)OC SMILES 'OpenEye OEToolkits' 1.6.1 26750 MIV ; CC[C@@H]1[C@H](\C=C\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](\C=C\C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.6.1 26750 MIV ; CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC ; SMILES_CANONICAL CACTVS 3.352 26750 MIV ; CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=CC=C[CH]1CO[CH]3O[CH](C)[CH](O)[CH](OC)[CH]3OC ; SMILES CACTVS 3.352 26750 MIV DBTIHDIIXPQOFR-JMHKOBKLSA-N InChIKey InChI 1.03 26750 MIV ; InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1 ; InChI InChI 1.03 26750 MIV stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; (3E,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-oxan-2-yl]oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 26750 MIV stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 24.590 . 14.368 . 90.526 . -0.519 -2.029 1.851 1 . 26750 MIV C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 24.431 . 15.014 . 91.560 . -0.410 -2.339 0.682 2 . 26750 MIV C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 25.473 . 15.294 . 92.590 . 0.919 -2.451 0.072 3 . 26750 MIV C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 26.749 . 15.053 . 92.360 . 2.003 -2.052 0.731 4 . 26750 MIV C20 C20 C20 C20 . C . . S 0 . . . 1 no no . . . . 27.705 . 15.409 . 93.452 . 3.355 -2.188 0.082 5 . 26750 MIV C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 28.328 . 16.757 . 93.022 . 4.171 -3.226 0.866 6 . 26750 MIV C11 C11 C11 C11 . C . . S 0 . . . 1 no no . . . . 28.740 . 14.285 . 93.679 . 4.100 -0.863 0.096 7 . 26750 MIV O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 29.553 . 14.652 . 94.823 . 5.418 -1.061 -0.450 8 . 26750 MIV C12 C12 C12 C12 . C . . S 0 . . . 1 no no . . . . 30.846 . 15.107 . 94.464 . 6.432 -0.275 0.180 9 . 26750 MIV O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 31.647 . 13.947 . 94.158 . 6.203 1.108 -0.096 10 . 26750 MIV C18 C18 C18 C18 . C . . R 0 . . . 1 no no . . . . 33.062 . 14.221 . 93.973 . 7.150 1.989 0.512 11 . 26750 MIV C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 33.736 . 12.860 . 93.816 . 6.791 3.437 0.172 12 . 26750 MIV C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 33.694 . 15.074 . 95.082 . 8.551 1.673 -0.018 13 . 26750 MIV C14 C14 C14 C14 . C . . S 0 . . . 1 no no . . . . 32.867 . 16.336 . 95.355 . 8.879 0.205 0.271 14 . 26750 MIV N N N N . N . . N 0 . . . 1 no no . . . . 33.313 . 17.075 . 96.562 . 10.191 -0.128 -0.300 15 . 26750 MIV C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 33.312 . 16.296 . 97.797 . 10.241 0.203 -1.731 16 . 26750 MIV C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 34.438 . 18.029 . 96.397 . 11.271 0.546 0.434 17 . 26750 MIV C13 C13 C13 C13 . C . . R 0 . . . 1 no no . . . . 31.403 . 15.922 . 95.634 . 7.804 -0.682 -0.363 18 . 26750 MIV O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 30.549 . 17.035 . 96.016 . 8.060 -2.050 -0.038 19 . 26750 MIV C9 C9 C9 C9 . C . . S 0 . . . 1 no no . . . . 28.181 . 12.853 . 93.888 . 3.399 0.224 -0.720 20 . 26750 MIV C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 29.235 . 11.745 . 93.652 . 2.914 -0.355 -2.052 21 . 26750 MIV C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 27.543 . 12.740 . 95.283 . 2.223 0.801 0.064 22 . 26750 MIV C6 C6 C6 C6 . C . . R 0 . . . 1 no no . . . . 27.010 . 11.372 . 95.664 . 2.085 2.307 -0.097 23 . 26750 MIV C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 26.501 . 11.384 . 97.113 . 2.315 2.757 -1.539 24 . 26750 MIV C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 25.902 . 10.988 . 94.717 . 0.698 2.755 0.312 25 . 26750 MIV O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 25.882 . 9.852 . 94.212 . 0.532 3.890 0.707 26 . 26750 MIV C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 24.858 . 11.991 . 94.385 . -0.383 1.864 0.231 27 . 26750 MIV C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 23.821 . 11.689 . 93.576 . -1.660 2.244 0.497 28 . 26750 MIV C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 22.855 . 12.745 . 93.298 . -2.717 1.228 0.485 29 . 26750 MIV C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 22.274 . 12.812 . 92.100 . -2.382 -0.064 0.467 30 . 26750 MIV O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 23.127 . 15.534 . 91.832 . -1.513 -2.570 -0.059 31 . 26750 MIV C25 C25 C25 C25 . C . . R 0 . . . 1 no no . . . . 22.044 . 15.038 . 91.022 . -2.790 -2.516 0.628 32 . 26750 MIV C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 21.078 . 16.176 . 90.755 . -3.721 -3.588 0.060 33 . 26750 MIV C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 21.762 . 17.492 . 90.459 . -3.153 -4.974 0.370 34 . 26750 MIV C28 C28 C28 C28 . C . . R 0 . . . 1 no no . . . . 21.305 . 13.949 . 91.819 . -3.436 -1.138 0.450 35 . 26750 MIV C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 19.965 . 13.547 . 91.168 . -4.426 -0.905 1.595 36 . 26750 MIV O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 20.156 . 13.052 . 89.844 . -5.150 0.304 1.360 37 . 26750 MIV C30 C30 C30 C30 . C . . R 0 . . . 1 no no . . . . 19.922 . 11.648 . 89.732 . -6.310 0.137 0.541 38 . 26750 MIV O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 21.149 . 11.005 . 89.396 . -5.911 -0.225 -0.782 39 . 26750 MIV C36 C36 C36 C36 . C . . R 0 . . . 1 no no . . . . 21.097 . 9.590 . 89.173 . -7.000 -0.443 -1.681 40 . 26750 MIV C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 22.505 . 9.058 . 88.849 . -6.457 -0.850 -3.052 41 . 26750 MIV C35 C35 C35 C35 . C . . R 0 . . . 1 no no . . . . 20.029 . 9.261 . 88.101 . -7.814 0.847 -1.816 42 . 26750 MIV O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 19.876 . 7.866 . 87.953 . -8.937 0.616 -2.669 43 . 26750 MIV C33 C33 C33 C33 . C . . R 0 . . . 1 no no . . . . 18.657 . 9.921 . 88.360 . -8.304 1.281 -0.431 44 . 26750 MIV O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . 17.710 . 9.206 . 89.264 . -9.178 0.283 0.101 45 . 26750 MIV C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 18.131 . 8.574 . 90.509 . -10.554 0.479 -0.232 46 . 26750 MIV C31 C31 C31 C31 . C . . R 0 . . . 1 no no . . . . 18.930 . 11.433 . 88.598 . -7.096 1.450 0.495 47 . 26750 MIV O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . 17.772 . 12.220 . 88.883 . -7.545 1.784 1.810 48 . 26750 MIV C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . 16.946 . 12.468 . 87.729 . -6.682 2.684 2.508 49 . 26750 MIV H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 25.176 . 15.703 . 93.545 . 1.024 -2.871 -0.922 50 . 26750 MIV H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 27.086 . 14.620 . 91.430 . 1.916 -1.635 1.723 51 . 26750 MIV H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 27.213 . 15.516 . 94.430 . 3.233 -2.567 -0.933 52 . 26750 MIV H211 H211 H211 H211 . H . . N 0 . . . 0 no no . . . . 28.476 . 17.392 . 93.908 . 3.611 -4.160 0.924 53 . 26750 MIV H212 H212 H212 H212 . H . . N 0 . . . 0 no no . . . . 29.298 . 16.574 . 92.536 . 5.119 -3.403 0.357 54 . 26750 MIV H213 H213 H213 H213 . H . . N 0 . . . 0 no no . . . . 27.653 . 17.264 . 92.316 . 4.363 -2.854 1.872 55 . 26750 MIV H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 29.308 . 14.215 . 92.740 . 4.211 -0.518 1.129 56 . 26750 MIV H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 27.408 . 12.688 . 93.123 . 4.128 1.014 -0.921 57 . 26750 MIV H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 30.839 . 15.759 . 93.578 . 6.403 -0.441 1.257 58 . 26750 MIV H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 31.409 . 15.271 . 96.521 . 7.819 -0.555 -1.446 59 . 26750 MIV H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 33.206 . 14.848 . 93.080 . 7.131 1.853 1.593 60 . 26750 MIV H191 H191 H191 H191 . H . . N 0 . . . 0 no no . . . . 33.898 . 12.652 . 92.748 . 5.793 3.661 0.549 61 . 26750 MIV H192 H192 H192 H192 . H . . N 0 . . . 0 no no . . . . 34.704 . 12.868 . 94.339 . 7.514 4.108 0.636 62 . 26750 MIV H193 H193 H193 H193 . H . . N 0 . . . 0 no no . . . . 33.092 . 12.080 . 94.248 . 6.810 3.572 -0.909 63 . 26750 MIV H171 H171 H171 H171 . H . . N 0 . . . 0 no no . . . . 33.746 . 14.477 . 96.004 . 8.582 1.847 -1.094 64 . 26750 MIV H172 H172 H172 H172 . H . . N 0 . . . 0 no no . . . . 34.699 . 15.380 . 94.755 . 9.281 2.314 0.477 65 . 26750 MIV H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 32.983 . 16.979 . 94.470 . 8.899 0.042 1.349 66 . 26750 MIV H161 H161 H161 H161 . H . . N 0 . . . 0 no no . . . . 33.312 . 15.223 . 97.554 . 10.062 1.270 -1.864 67 . 26750 MIV H162 H162 H162 H162 . H . . N 0 . . . 0 no no . . . . 34.210 . 16.539 . 98.384 . 11.223 -0.054 -2.128 68 . 26750 MIV H163 H163 H163 H163 . H . . N 0 . . . 0 no no . . . . 32.413 . 16.539 . 98.383 . 9.475 -0.363 -2.261 69 . 26750 MIV H151 H151 H151 H151 . H . . N 0 . . . 0 no no . . . . 34.566 . 18.265 . 95.330 . 11.307 0.168 1.455 70 . 26750 MIV H152 H152 H152 H152 . H . . N 0 . . . 0 no no . . . . 34.220 . 18.953 . 96.953 . 12.223 0.350 -0.060 71 . 26750 MIV H153 H153 H153 H153 . H . . N 0 . . . 0 no no . . . . 35.362 . 17.576 . 96.785 . 11.085 1.620 0.450 72 . 26750 MIV H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 30.363 . 16.987 . 96.946 . 7.414 -2.669 -0.404 73 . 26750 MIV H101 H101 H101 H101 . H . . N 0 . . . 0 no no . . . . 29.485 . 11.698 . 92.582 . 2.215 -1.169 -1.862 74 . 26750 MIV H102 H102 H102 H102 . H . . N 0 . . . 0 no no . . . . 30.142 . 11.973 . 94.231 . 2.416 0.426 -2.627 75 . 26750 MIV H103 H103 H103 H103 . H . . N 0 . . . 0 no no . . . . 28.827 . 10.776 . 93.976 . 3.767 -0.733 -2.615 76 . 26750 MIV H81C H81C H81C H81C . H . . N 0 . . . 0 no no . . . . 28.316 . 13.007 . 96.019 . 1.312 0.293 -0.258 77 . 26750 MIV H82C H82C H82C H82C . H . . N 0 . . . 0 no no . . . . 26.669 . 13.408 . 95.268 . 2.370 0.576 1.132 78 . 26750 MIV H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 27.819 . 10.631 . 95.592 . 2.811 2.807 0.550 79 . 26750 MIV H71C H71C H71C H71C . H . . N 0 . . . 0 no no . . . . 27.358 . 11.387 . 97.803 . 1.584 2.278 -2.190 80 . 26750 MIV H72C H72C H72C H72C . H . . N 0 . . . 0 no no . . . . 25.893 . 12.285 . 97.280 . 2.206 3.839 -1.604 81 . 26750 MIV H73C H73C H73C H73C . H . . N 0 . . . 0 no no . . . . 25.888 . 10.489 . 97.293 . 3.320 2.473 -1.852 82 . 26750 MIV H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 24.931 . 12.985 . 94.801 . -0.214 0.840 -0.081 83 . 26750 MIV HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.711 . 10.702 . 93.151 . -1.899 3.273 0.702 84 . 26750 MIV H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 22.611 . 13.470 . 94.060 . -3.750 1.535 0.480 85 . 26750 MIV H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 22.488 . 12.072 . 91.343 . -1.338 -0.343 0.475 86 . 26750 MIV H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 20.982 . 14.338 . 92.796 . -3.968 -1.110 -0.499 87 . 26750 MIV H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 22.427 . 14.632 . 90.074 . -2.635 -2.705 1.691 88 . 26750 MIV H261 H261 H261 H261 . H . . N 0 . . . 0 no no . . . . 20.463 . 15.906 . 89.884 . -4.708 -3.490 0.514 89 . 26750 MIV H262 H262 H262 H262 . H . . N 0 . . . 0 no no . . . . 20.481 . 16.317 . 91.668 . -3.804 -3.462 -1.019 90 . 26750 MIV H271 H271 H271 H271 . H . . N 0 . . . 0 no no . . . . 21.928 . 18.039 . 91.399 . -3.817 -5.738 -0.035 91 . 26750 MIV H272 H272 H272 H272 . H . . N 0 . . . 0 no no . . . . 22.729 . 17.301 . 89.970 . -2.167 -5.072 -0.083 92 . 26750 MIV H273 H273 H273 H273 . H . . N 0 . . . 0 no no . . . . 21.126 . 18.093 . 89.792 . -3.071 -5.100 1.450 93 . 26750 MIV H291 H291 H291 H291 . H . . N 0 . . . 0 no no . . . . 19.497 . 12.760 . 91.777 . -5.122 -1.741 1.649 94 . 26750 MIV H292 H292 H292 H292 . H . . N 0 . . . 0 no no . . . . 19.324 . 14.439 . 91.115 . -3.881 -0.824 2.536 95 . 26750 MIV H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 19.532 . 11.239 . 90.676 . -6.939 -0.649 0.959 96 . 26750 MIV H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 19.337 . 11.774 . 87.635 . -6.454 2.245 0.116 97 . 26750 MIV H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 20.778 . 9.066 . 90.086 . -7.639 -1.236 -1.293 98 . 26750 MIV H371 H371 H371 H371 . H . . N 0 . . . 0 no no . . . . 22.608 . 8.931 . 87.761 . -5.877 -1.768 -2.955 99 . 26750 MIV H372 H372 H372 H372 . H . . N 0 . . . 0 no no . . . . 23.259 . 9.774 . 89.208 . -7.288 -1.016 -3.737 100 . 26750 MIV H373 H373 H373 H373 . H . . N 0 . . . 0 no no . . . . 22.654 . 8.088 . 89.347 . -5.819 -0.056 -3.440 101 . 26750 MIV H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . 20.410 . 9.694 . 87.164 . -7.187 1.630 -2.244 102 . 26750 MIV H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 19.842 . 7.647 . 87.029 . -8.701 0.333 -3.563 103 . 26750 MIV H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 18.014 . 9.822 . 87.473 . -8.838 2.227 -0.513 104 . 26750 MIV H341 H341 H341 H341 . H . . N 0 . . . 0 no no . . . . 18.237 . 7.490 . 90.353 . -11.151 -0.319 0.208 105 . 26750 MIV H342 H342 H342 H342 . H . . N 0 . . . 0 no no . . . . 19.097 . 8.995 . 90.825 . -10.888 1.441 0.157 106 . 26750 MIV H343 H343 H343 H343 . H . . N 0 . . . 0 no no . . . . 17.377 . 8.760 . 91.288 . -10.671 0.465 -1.316 107 . 26750 MIV H321 H321 H321 H321 . H . . N 0 . . . 0 no no . . . . 15.892 . 12.531 . 88.038 . -5.673 2.272 2.534 108 . 26750 MIV H322 H322 H322 H322 . H . . N 0 . . . 0 no no . . . . 17.248 . 13.416 . 87.259 . -6.669 3.646 1.997 109 . 26750 MIV H323 H323 H323 H323 . H . . N 0 . . . 0 no no . . . . 17.067 . 11.646 . 87.008 . -7.046 2.818 3.527 110 . 26750 MIV stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O5 C24 no N 1 . 26750 MIV 2 . SING C24 C23 no N 2 . 26750 MIV 3 . SING C24 O6 no N 3 . 26750 MIV 4 . DOUB C23 C22 no E 4 . 26750 MIV 5 . SING C22 C20 no N 5 . 26750 MIV 6 . SING C20 C21 no N 6 . 26750 MIV 7 . SING C20 C11 no N 7 . 26750 MIV 8 . SING C11 O2 no N 8 . 26750 MIV 9 . SING C11 C9 no N 9 . 26750 MIV 10 . SING O2 C12 no N 10 . 26750 MIV 11 . SING C12 O4 no N 11 . 26750 MIV 12 . SING C12 C13 no N 12 . 26750 MIV 13 . SING O4 C18 no N 13 . 26750 MIV 14 . SING C18 C19 no N 14 . 26750 MIV 15 . SING C18 C17 no N 15 . 26750 MIV 16 . SING C17 C14 no N 16 . 26750 MIV 17 . SING C14 N no N 17 . 26750 MIV 18 . SING C14 C13 no N 18 . 26750 MIV 19 . SING N C16 no N 19 . 26750 MIV 20 . SING N C15 no N 20 . 26750 MIV 21 . SING C13 O3 no N 21 . 26750 MIV 22 . SING C9 C10 no N 22 . 26750 MIV 23 . SING C9 C8 no N 23 . 26750 MIV 24 . SING C8 C6 no N 24 . 26750 MIV 25 . SING C6 C7 no N 25 . 26750 MIV 26 . SING C6 C5 no N 26 . 26750 MIV 27 . DOUB C5 O1 no N 27 . 26750 MIV 28 . SING C5 C4 no N 28 . 26750 MIV 29 . DOUB C4 C3 no N 29 . 26750 MIV 30 . SING C3 C2 no N 30 . 26750 MIV 31 . DOUB C2 C1 no N 31 . 26750 MIV 32 . SING C1 C28 no N 32 . 26750 MIV 33 . SING O6 C25 no N 33 . 26750 MIV 34 . SING C25 C26 no N 34 . 26750 MIV 35 . SING C25 C28 no N 35 . 26750 MIV 36 . SING C26 C27 no N 36 . 26750 MIV 37 . SING C28 C29 no N 37 . 26750 MIV 38 . SING C29 O7 no N 38 . 26750 MIV 39 . SING O7 C30 no N 39 . 26750 MIV 40 . SING C30 O11 no N 40 . 26750 MIV 41 . SING C30 C31 no N 41 . 26750 MIV 42 . SING O11 C36 no N 42 . 26750 MIV 43 . SING C36 C37 no N 43 . 26750 MIV 44 . SING C36 C35 no N 44 . 26750 MIV 45 . SING C35 O10 no N 45 . 26750 MIV 46 . SING C35 C33 no N 46 . 26750 MIV 47 . SING C33 O9 no N 47 . 26750 MIV 48 . SING C33 C31 no N 48 . 26750 MIV 49 . SING O9 C34 no N 49 . 26750 MIV 50 . SING C31 O8 no N 50 . 26750 MIV 51 . SING O8 C32 no N 51 . 26750 MIV 52 . SING C23 H23 no N 52 . 26750 MIV 53 . SING C22 H22 no N 53 . 26750 MIV 54 . SING C20 H20 no N 54 . 26750 MIV 55 . SING C21 H211 no N 55 . 26750 MIV 56 . SING C21 H212 no N 56 . 26750 MIV 57 . SING C21 H213 no N 57 . 26750 MIV 58 . SING C11 H11 no N 58 . 26750 MIV 59 . SING C9 H9 no N 59 . 26750 MIV 60 . SING C12 H12 no N 60 . 26750 MIV 61 . SING C13 H13 no N 61 . 26750 MIV 62 . SING C18 H18 no E 62 . 26750 MIV 63 . SING C19 H191 no N 63 . 26750 MIV 64 . SING C19 H192 no N 64 . 26750 MIV 65 . SING C19 H193 no N 65 . 26750 MIV 66 . SING C17 H171 no E 66 . 26750 MIV 67 . SING C17 H172 no N 67 . 26750 MIV 68 . SING C14 H14 no N 68 . 26750 MIV 69 . SING C16 H161 no N 69 . 26750 MIV 70 . SING C16 H162 no N 70 . 26750 MIV 71 . SING C16 H163 no N 71 . 26750 MIV 72 . SING C15 H151 no N 72 . 26750 MIV 73 . SING C15 H152 no N 73 . 26750 MIV 74 . SING C15 H153 no N 74 . 26750 MIV 75 . SING O3 H3 no N 75 . 26750 MIV 76 . SING C10 H101 no N 76 . 26750 MIV 77 . SING C10 H102 no N 77 . 26750 MIV 78 . SING C10 H103 no N 78 . 26750 MIV 79 . SING C8 H81C no N 79 . 26750 MIV 80 . SING C8 H82C no N 80 . 26750 MIV 81 . SING C6 H6 no N 81 . 26750 MIV 82 . SING C7 H71C no N 82 . 26750 MIV 83 . SING C7 H72C no N 83 . 26750 MIV 84 . SING C7 H73C no N 84 . 26750 MIV 85 . SING C4 H4 no N 85 . 26750 MIV 86 . SING C3 HA no N 86 . 26750 MIV 87 . SING C2 H2 no N 87 . 26750 MIV 88 . SING C1 H1 no N 88 . 26750 MIV 89 . SING C28 H28 no N 89 . 26750 MIV 90 . SING C25 H25 no N 90 . 26750 MIV 91 . SING C26 H261 no N 91 . 26750 MIV 92 . SING C26 H262 no N 92 . 26750 MIV 93 . SING C27 H271 no N 93 . 26750 MIV 94 . SING C27 H272 no N 94 . 26750 MIV 95 . SING C27 H273 no N 95 . 26750 MIV 96 . SING C29 H291 no N 96 . 26750 MIV 97 . SING C29 H292 no N 97 . 26750 MIV 98 . SING C30 H30 no N 98 . 26750 MIV 99 . SING C31 H31 no N 99 . 26750 MIV 100 . SING C36 H36 no N 100 . 26750 MIV 101 . SING C37 H371 no N 101 . 26750 MIV 102 . SING C37 H372 no N 102 . 26750 MIV 103 . SING C37 H373 no N 103 . 26750 MIV 104 . SING C35 H35 no N 104 . 26750 MIV 105 . SING O10 H10 no N 105 . 26750 MIV 106 . SING C33 H33 no N 106 . 26750 MIV 107 . SING C34 H341 no N 107 . 26750 MIV 108 . SING C34 H342 no N 108 . 26750 MIV 109 . SING C34 H343 no N 109 . 26750 MIV 110 . SING C32 H321 no N 110 . 26750 MIV 111 . SING C32 H322 no N 111 . 26750 MIV 112 . SING C32 H323 no N 112 . 26750 MIV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26750 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'oxidized (Fe+3) 0.4 mM MycG with substrate bound' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MycG '[U-13C; U-15N; U-2H]' . . 1 $MycG . . 0.4 . . mM . . . . 26750 1 2 Heme 'natural abundance' . . 2 $entity_HEM . . 0.4 . . mM . . . . 26750 1 3 'mycinamycin IV' 'natural abundance' . . 3 $entity_MIV . . 0.4 . . mM . . . . 26750 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26750 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26750 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26750 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'reduced (Fe+2) 0.4 mM MycG with substrate bound, carbonmonoxy-ligated heme' _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MycG '[U-13C; U-15N; U-2H]' . . 1 $MycG . . 0.4 . . mM . . . . 26750 2 2 Heme 'natural abundance' . . 2 $entity_HEM . . 0.4 . . mM . . . . 26750 2 3 'mycinamycin IV' 'natural abundance' . . 3 $entity_MIV . . 0.4 . . mM . . . . 26750 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26750 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26750 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26750 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 26750 1 pH 7.4 . pH 26750 1 pressure 1 . atm 26750 1 temperature 298 . K 26750 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 26750 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 26750 2 pH 7.4 . pH 26750 2 temperature 298 . K 26750 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26750 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26750 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26750 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26750 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26750 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 26750 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26750 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26750 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26750 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26750 1 4 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26750 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26750 1 6 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26750 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26750 1 8 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26750 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26750 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26750 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26750 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Referenced to internal H2O standard' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS protons . . . . ppm 4.68 external indirect 0.25144953 . . . . . 26750 1 H 1 water protons . . . . ppm 4.68 internal indirect 1.0 . . . . . 26750 1 N 15 DSS protons . . . . ppm 4.68 external indirect 0.10136226982 . . . . . 26750 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26750 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'estimated from spectra' _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '3D HNCA' . . . 26750 1 4 '3D HNCA' . . . 26750 1 5 '3D HNCACB' . . . 26750 1 6 '3D HNCACB' . . . 26750 1 7 '3D HN(CO)CA' . . . 26750 1 8 '3D HN(CO)CA' . . . 26750 1 9 '3D 1H-15N NOESY' . . . 26750 1 10 '3D 1H-15N NOESY' . . . 26750 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 26750 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 THR CA C 13 63.0 0.2 . 1 . . . . 2 THR CA . 26750 1 2 . 1 1 2 2 THR CB C 13 71.6 0.2 . 1 . . . . 2 THR CB . 26750 1 3 . 1 1 3 3 SER H H 1 7.91 0.05 . 1 . . . . 3 SER H . 26750 1 4 . 1 1 3 3 SER CA C 13 57.8 0.2 . 1 . . . . 3 SER CA . 26750 1 5 . 1 1 3 3 SER CB C 13 64.2 0.2 . 1 . . . . 3 SER CB . 26750 1 6 . 1 1 3 3 SER N N 15 122.6 0.1 . 1 . . . . 3 SER N . 26750 1 7 . 1 1 4 4 ALA H H 1 8.29 0.05 . 1 . . . . 4 ALA H . 26750 1 8 . 1 1 4 4 ALA CA C 13 51.8 0.2 . 1 . . . . 4 ALA CA . 26750 1 9 . 1 1 4 4 ALA CB C 13 18.5 0.2 . 1 . . . . 4 ALA CB . 26750 1 10 . 1 1 4 4 ALA N N 15 126.6 0.1 . 1 . . . . 4 ALA N . 26750 1 11 . 1 1 5 5 GLU H H 1 8.15 0.05 . 1 . . . . 5 GLU H . 26750 1 12 . 1 1 5 5 GLU CA C 13 53.5 0.2 . 1 . . . . 5 GLU CA . 26750 1 13 . 1 1 5 5 GLU CB C 13 29.0 0.2 . 1 . . . . 5 GLU CB . 26750 1 14 . 1 1 5 5 GLU N N 15 121.9 0.1 . 1 . . . . 5 GLU N . 26750 1 15 . 1 1 6 6 PRO CA C 13 61.8 0.2 . 1 . . . . 6 PRO CA . 26750 1 16 . 1 1 7 7 ARG H H 1 7.67 0.05 . 1 . . . . 7 ARG H . 26750 1 17 . 1 1 7 7 ARG CA C 13 55.5 0.2 . 1 . . . . 7 ARG CA . 26750 1 18 . 1 1 7 7 ARG CB C 13 30.8 0.2 . 1 . . . . 7 ARG CB . 26750 1 19 . 1 1 7 7 ARG N N 15 121.4 0.1 . 1 . . . . 7 ARG N . 26750 1 20 . 1 1 8 8 ALA H H 1 8.39 0.05 . 1 . . . . 8 ALA H . 26750 1 21 . 1 1 8 8 ALA CA C 13 52.8 0.2 . 1 . . . . 8 ALA CA . 26750 1 22 . 1 1 8 8 ALA CB C 13 17.6 0.2 . 1 . . . . 8 ALA CB . 26750 1 23 . 1 1 8 8 ALA N N 15 126.1 0.1 . 1 . . . . 8 ALA N . 26750 1 24 . 1 1 9 9 TYR H H 1 7.41 0.05 . 1 . . . . 9 TYR H . 26750 1 25 . 1 1 9 9 TYR CA C 13 55.7 0.2 . 1 . . . . 9 TYR CA . 26750 1 26 . 1 1 9 9 TYR CB C 13 44.4 0.2 . 1 . . . . 9 TYR CB . 26750 1 27 . 1 1 9 9 TYR N N 15 126.5 0.1 . 1 . . . . 9 TYR N . 26750 1 28 . 1 1 10 10 PRO CA C 13 62.6 0.2 . 1 . . . . 10 PRO CA . 26750 1 29 . 1 1 11 11 PHE H H 1 8.14 0.05 . 1 . . . . 11 PHE H . 26750 1 30 . 1 1 11 11 PHE CA C 13 55.1 0.2 . 1 . . . . 11 PHE CA . 26750 1 31 . 1 1 11 11 PHE N N 15 121.8 0.1 . 1 . . . . 11 PHE N . 26750 1 32 . 1 1 12 12 ASN HD21 H 1 6.61 0.05 . 2 . . . . 12 ASN HD21 . 26750 1 33 . 1 1 12 12 ASN HD22 H 1 7.69 0.05 . 2 . . . . 12 ASN HD22 . 26750 1 34 . 1 1 12 12 ASN ND2 N 15 109.2 0.1 . 1 . . . . 12 ASN ND2 . 26750 1 35 . 1 1 13 13 ASP CB C 13 40.4 0.2 . 1 . . . . 13 ASP CB . 26750 1 36 . 1 1 14 14 VAL H H 1 8.24 0.05 . 1 . . . . 14 VAL H . 26750 1 37 . 1 1 14 14 VAL CA C 13 62.7 0.2 . 1 . . . . 14 VAL CA . 26750 1 38 . 1 1 14 14 VAL CB C 13 29.8 0.2 . 1 . . . . 14 VAL CB . 26750 1 39 . 1 1 14 14 VAL N N 15 121.7 0.1 . 1 . . . . 14 VAL N . 26750 1 40 . 1 1 15 15 HIS H H 1 7.93 0.05 . 1 . . . . 15 HIS H . 26750 1 41 . 1 1 15 15 HIS CA C 13 53.9 0.2 . 1 . . . . 15 HIS CA . 26750 1 42 . 1 1 15 15 HIS CB C 13 31.6 0.2 . 1 . . . . 15 HIS CB . 26750 1 43 . 1 1 15 15 HIS N N 15 121.0 0.1 . 1 . . . . 15 HIS N . 26750 1 44 . 1 1 16 16 GLY H H 1 6.40 0.05 . 1 . . . . 16 GLY H . 26750 1 45 . 1 1 16 16 GLY CA C 13 42.9 0.2 . 1 . . . . 16 GLY CA . 26750 1 46 . 1 1 16 16 GLY N N 15 110.3 0.1 . 1 . . . . 16 GLY N . 26750 1 47 . 1 1 17 17 LEU H H 1 7.47 0.05 . 1 . . . . 17 LEU H . 26750 1 48 . 1 1 17 17 LEU CA C 13 51.8 0.2 . 1 . . . . 17 LEU CA . 26750 1 49 . 1 1 17 17 LEU CB C 13 41.7 0.2 . 1 . . . . 17 LEU CB . 26750 1 50 . 1 1 17 17 LEU N N 15 111.3 0.1 . 1 . . . . 17 LEU N . 26750 1 51 . 1 1 19 19 LEU CA C 13 53.0 0.2 . 1 . . . . 19 LEU CA . 26750 1 52 . 1 1 19 19 LEU CB C 13 40.8 0.2 . 1 . . . . 19 LEU CB . 26750 1 53 . 1 1 20 20 ALA H H 1 8.63 0.05 . 1 . . . . 20 ALA H . 26750 1 54 . 1 1 20 20 ALA CA C 13 53.1 0.2 . 1 . . . . 20 ALA CA . 26750 1 55 . 1 1 20 20 ALA CB C 13 18.1 0.2 . 1 . . . . 20 ALA CB . 26750 1 56 . 1 1 20 20 ALA N N 15 131.6 0.1 . 1 . . . . 20 ALA N . 26750 1 57 . 1 1 21 21 GLY H H 1 8.69 0.05 . 1 . . . . 21 GLY H . 26750 1 58 . 1 1 21 21 GLY CA C 13 46.0 0.2 . 1 . . . . 21 GLY CA . 26750 1 59 . 1 1 21 21 GLY N N 15 112.4 0.1 . 1 . . . . 21 GLY N . 26750 1 60 . 1 1 22 22 ARG H H 1 7.82 0.05 . 1 . . . . 22 ARG H . 26750 1 61 . 1 1 22 22 ARG CA C 13 56.3 0.2 . 1 . . . . 22 ARG CA . 26750 1 62 . 1 1 22 22 ARG CB C 13 28.1 0.2 . 1 . . . . 22 ARG CB . 26750 1 63 . 1 1 22 22 ARG N N 15 119.0 0.1 . 1 . . . . 22 ARG N . 26750 1 64 . 1 1 23 23 TYR H H 1 7.10 0.05 . 1 . . . . 23 TYR H . 26750 1 65 . 1 1 23 23 TYR CA C 13 63.6 0.2 . 1 . . . . 23 TYR CA . 26750 1 66 . 1 1 23 23 TYR CB C 13 37.5 0.2 . 1 . . . . 23 TYR CB . 26750 1 67 . 1 1 23 23 TYR N N 15 113.6 0.1 . 1 . . . . 23 TYR N . 26750 1 68 . 1 1 24 24 GLY H H 1 7.95 0.05 . 1 . . . . 24 GLY H . 26750 1 69 . 1 1 24 24 GLY CA C 13 46.2 0.2 . 1 . . . . 24 GLY CA . 26750 1 70 . 1 1 24 24 GLY N N 15 107.9 0.1 . 1 . . . . 24 GLY N . 26750 1 71 . 1 1 25 25 GLU H H 1 7.04 0.05 . 1 . . . . 25 GLU H . 26750 1 72 . 1 1 25 25 GLU CA C 13 58.3 0.2 . 1 . . . . 25 GLU CA . 26750 1 73 . 1 1 25 25 GLU CB C 13 28.6 0.2 . 1 . . . . 25 GLU CB . 26750 1 74 . 1 1 25 25 GLU N N 15 121.5 0.1 . 1 . . . . 25 GLU N . 26750 1 75 . 1 1 26 26 LEU H H 1 8.14 0.05 . 1 . . . . 26 LEU H . 26750 1 76 . 1 1 26 26 LEU CA C 13 57.2 0.2 . 1 . . . . 26 LEU CA . 26750 1 77 . 1 1 26 26 LEU CB C 13 39.1 0.2 . 1 . . . . 26 LEU CB . 26750 1 78 . 1 1 26 26 LEU N N 15 121.6 0.1 . 1 . . . . 26 LEU N . 26750 1 79 . 1 1 27 27 GLN H H 1 8.68 0.05 . 1 . . . . 27 GLN H . 26750 1 80 . 1 1 27 27 GLN CA C 13 59.1 0.2 . 1 . . . . 27 GLN CA . 26750 1 81 . 1 1 27 27 GLN CB C 13 26.9 0.2 . 1 . . . . 27 GLN CB . 26750 1 82 . 1 1 27 27 GLN N N 15 117.8 0.1 . 1 . . . . 27 GLN N . 26750 1 83 . 1 1 28 28 GLU H H 1 7.17 0.05 . 1 . . . . 28 GLU H . 26750 1 84 . 1 1 28 28 GLU CA C 13 58.2 0.2 . 1 . . . . 28 GLU CA . 26750 1 85 . 1 1 28 28 GLU CB C 13 30.0 0.2 . 1 . . . . 28 GLU CB . 26750 1 86 . 1 1 28 28 GLU N N 15 114.5 0.1 . 1 . . . . 28 GLU N . 26750 1 87 . 1 1 29 29 THR H H 1 7.98 0.05 . 1 . . . . 29 THR H . 26750 1 88 . 1 1 29 29 THR CA C 13 62.7 0.2 . 1 . . . . 29 THR CA . 26750 1 89 . 1 1 29 29 THR CB C 13 71.3 0.2 . 1 . . . . 29 THR CB . 26750 1 90 . 1 1 29 29 THR N N 15 107.7 0.1 . 1 . . . . 29 THR N . 26750 1 91 . 1 1 30 30 GLU H H 1 9.12 0.05 . 1 . . . . 30 GLU H . 26750 1 92 . 1 1 30 30 GLU CA C 13 54.6 0.2 . 1 . . . . 30 GLU CA . 26750 1 93 . 1 1 30 30 GLU CB C 13 29.5 0.2 . 1 . . . . 30 GLU CB . 26750 1 94 . 1 1 30 30 GLU N N 15 125.0 0.1 . 1 . . . . 30 GLU N . 26750 1 95 . 1 1 31 31 PRO CA C 13 64.8 0.2 . 1 . . . . 31 PRO CA . 26750 1 96 . 1 1 32 32 VAL H H 1 8.05 0.05 . 1 . . . . 32 VAL H . 26750 1 97 . 1 1 32 32 VAL CA C 13 61.7 0.2 . 1 . . . . 32 VAL CA . 26750 1 98 . 1 1 32 32 VAL CB C 13 31.7 0.2 . 1 . . . . 32 VAL CB . 26750 1 99 . 1 1 32 32 VAL N N 15 123.0 0.1 . 1 . . . . 32 VAL N . 26750 1 100 . 1 1 33 33 SER H H 1 8.87 0.05 . 1 . . . . 33 SER H . 26750 1 101 . 1 1 33 33 SER CA C 13 57.3 0.2 . 1 . . . . 33 SER CA . 26750 1 102 . 1 1 33 33 SER CB C 13 65.8 0.2 . 1 . . . . 33 SER CB . 26750 1 103 . 1 1 33 33 SER N N 15 122.6 0.1 . 1 . . . . 33 SER N . 26750 1 104 . 1 1 34 34 ARG H H 1 9.21 0.05 . 1 . . . . 34 ARG H . 26750 1 105 . 1 1 34 34 ARG CA C 13 53.1 0.2 . 1 . . . . 34 ARG CA . 26750 1 106 . 1 1 34 34 ARG CB C 13 29.7 0.2 . 1 . . . . 34 ARG CB . 26750 1 107 . 1 1 34 34 ARG N N 15 120.9 0.1 . 1 . . . . 34 ARG N . 26750 1 108 . 1 1 35 35 VAL H H 1 8.92 0.05 . 1 . . . . 35 VAL H . 26750 1 109 . 1 1 35 35 VAL CA C 13 58.0 0.2 . 1 . . . . 35 VAL CA . 26750 1 110 . 1 1 35 35 VAL CB C 13 36.1 0.2 . 1 . . . . 35 VAL CB . 26750 1 111 . 1 1 35 35 VAL N N 15 115.8 0.1 . 1 . . . . 35 VAL N . 26750 1 112 . 1 1 36 36 ARG H H 1 8.30 0.05 . 1 . . . . 36 ARG H . 26750 1 113 . 1 1 36 36 ARG CA C 13 51.3 0.2 . 1 . . . . 36 ARG CA . 26750 1 114 . 1 1 36 36 ARG CB C 13 31.2 0.2 . 1 . . . . 36 ARG CB . 26750 1 115 . 1 1 36 36 ARG N N 15 121.4 0.1 . 1 . . . . 36 ARG N . 26750 1 116 . 1 1 38 38 PRO CA C 13 64.1 0.2 . 1 . . . . 38 PRO CA . 26750 1 117 . 1 1 38 38 PRO CB C 13 30.4 0.2 . 1 . . . . 38 PRO CB . 26750 1 118 . 1 1 39 39 TYR H H 1 7.07 0.05 . 1 . . . . 39 TYR H . 26750 1 119 . 1 1 39 39 TYR CA C 13 55.3 0.2 . 1 . . . . 39 TYR CA . 26750 1 120 . 1 1 39 39 TYR CB C 13 40.3 0.2 . 1 . . . . 39 TYR CB . 26750 1 121 . 1 1 39 39 TYR N N 15 111.6 0.1 . 1 . . . . 39 TYR N . 26750 1 122 . 1 1 40 40 GLY H H 1 8.30 0.05 . 1 . . . . 40 GLY H . 26750 1 123 . 1 1 40 40 GLY CA C 13 43.2 0.2 . 1 . . . . 40 GLY CA . 26750 1 124 . 1 1 40 40 GLY N N 15 106.9 0.1 . 1 . . . . 40 GLY N . 26750 1 125 . 1 1 41 41 GLU H H 1 6.88 0.05 . 1 . . . . 41 GLU H . 26750 1 126 . 1 1 41 41 GLU CA C 13 56.7 0.2 . 1 . . . . 41 GLU CA . 26750 1 127 . 1 1 41 41 GLU CB C 13 31.1 0.2 . 1 . . . . 41 GLU CB . 26750 1 128 . 1 1 41 41 GLU N N 15 116.9 0.1 . 1 . . . . 41 GLU N . 26750 1 129 . 1 1 42 42 GLU H H 1 7.48 0.05 . 1 . . . . 42 GLU H . 26750 1 130 . 1 1 42 42 GLU CA C 13 56.8 0.2 . 1 . . . . 42 GLU CA . 26750 1 131 . 1 1 42 42 GLU CB C 13 29.7 0.2 . 1 . . . . 42 GLU CB . 26750 1 132 . 1 1 42 42 GLU N N 15 115.0 0.1 . 1 . . . . 42 GLU N . 26750 1 133 . 1 1 43 43 ALA H H 1 7.99 0.05 . 1 . . . . 43 ALA H . 26750 1 134 . 1 1 43 43 ALA CA C 13 50.3 0.2 . 1 . . . . 43 ALA CA . 26750 1 135 . 1 1 43 43 ALA CB C 13 23.2 0.2 . 1 . . . . 43 ALA CB . 26750 1 136 . 1 1 43 43 ALA N N 15 119.8 0.1 . 1 . . . . 43 ALA N . 26750 1 137 . 1 1 44 44 TRP H H 1 7.80 0.05 . 1 . . . . 44 TRP H . 26750 1 138 . 1 1 44 44 TRP HE1 H 1 10.83 0.05 . 1 . . . . 44 TRP HE1 . 26750 1 139 . 1 1 44 44 TRP CA C 13 55.5 0.2 . 1 . . . . 44 TRP CA . 26750 1 140 . 1 1 44 44 TRP CB C 13 30.8 0.2 . 1 . . . . 44 TRP CB . 26750 1 141 . 1 1 44 44 TRP N N 15 118.6 0.1 . 1 . . . . 44 TRP N . 26750 1 142 . 1 1 44 44 TRP NE1 N 15 130.5 0.1 . 1 . . . . 44 TRP NE1 . 26750 1 143 . 1 1 45 45 LEU H H 1 9.99 0.05 . 1 . . . . 45 LEU H . 26750 1 144 . 1 1 45 45 LEU CA C 13 53.5 0.2 . 1 . . . . 45 LEU CA . 26750 1 145 . 1 1 45 45 LEU CB C 13 43.9 0.2 . 1 . . . . 45 LEU CB . 26750 1 146 . 1 1 45 45 LEU N N 15 125.4 0.1 . 1 . . . . 45 LEU N . 26750 1 147 . 1 1 46 46 VAL H H 1 8.70 0.05 . 1 . . . . 46 VAL H . 26750 1 148 . 1 1 46 46 VAL CA C 13 60.4 0.2 . 1 . . . . 46 VAL CA . 26750 1 149 . 1 1 46 46 VAL CB C 13 32.9 0.2 . 1 . . . . 46 VAL CB . 26750 1 150 . 1 1 46 46 VAL N N 15 123.4 0.1 . 1 . . . . 46 VAL N . 26750 1 151 . 1 1 47 47 THR H H 1 7.35 0.05 . 1 . . . . 47 THR H . 26750 1 152 . 1 1 47 47 THR CA C 13 61.9 0.2 . 1 . . . . 47 THR CA . 26750 1 153 . 1 1 47 47 THR CB C 13 71.3 0.2 . 1 . . . . 47 THR CB . 26750 1 154 . 1 1 47 47 THR N N 15 110.0 0.1 . 1 . . . . 47 THR N . 26750 1 155 . 1 1 48 48 ARG H H 1 9.34 0.05 . 1 . . . . 48 ARG H . 26750 1 156 . 1 1 48 48 ARG CA C 13 55.8 0.2 . 1 . . . . 48 ARG CA . 26750 1 157 . 1 1 48 48 ARG CB C 13 29.0 0.2 . 1 . . . . 48 ARG CB . 26750 1 158 . 1 1 48 48 ARG N N 15 123.8 0.1 . 1 . . . . 48 ARG N . 26750 1 159 . 1 1 49 49 TYR H H 1 11.10 0.05 . 1 . . . . 49 TYR H . 26750 1 160 . 1 1 49 49 TYR CA C 13 62.7 0.2 . 1 . . . . 49 TYR CA . 26750 1 161 . 1 1 49 49 TYR CB C 13 36.0 0.2 . 1 . . . . 49 TYR CB . 26750 1 162 . 1 1 49 49 TYR N N 15 127.1 0.1 . 1 . . . . 49 TYR N . 26750 1 163 . 1 1 50 50 GLU H H 1 9.01 0.05 . 1 . . . . 50 GLU H . 26750 1 164 . 1 1 50 50 GLU CA C 13 58.4 0.2 . 1 . . . . 50 GLU CA . 26750 1 165 . 1 1 50 50 GLU CB C 13 29.4 0.2 . 1 . . . . 50 GLU CB . 26750 1 166 . 1 1 50 50 GLU N N 15 115.3 0.1 . 1 . . . . 50 GLU N . 26750 1 167 . 1 1 51 51 ASP H H 1 6.45 0.05 . 1 . . . . 51 ASP H . 26750 1 168 . 1 1 51 51 ASP CA C 13 55.8 0.2 . 1 . . . . 51 ASP CA . 26750 1 169 . 1 1 51 51 ASP CB C 13 39.9 0.2 . 1 . . . . 51 ASP CB . 26750 1 170 . 1 1 51 51 ASP N N 15 118.5 0.1 . 1 . . . . 51 ASP N . 26750 1 171 . 1 1 52 52 VAL H H 1 8.51 0.05 . 1 . . . . 52 VAL H . 26750 1 172 . 1 1 52 52 VAL CA C 13 66.3 0.2 . 1 . . . . 52 VAL CA . 26750 1 173 . 1 1 52 52 VAL CB C 13 30.0 0.2 . 1 . . . . 52 VAL CB . 26750 1 174 . 1 1 52 52 VAL N N 15 122.8 0.1 . 1 . . . . 52 VAL N . 26750 1 175 . 1 1 53 53 ARG H H 1 7.77 0.05 . 1 . . . . 53 ARG H . 26750 1 176 . 1 1 53 53 ARG CA C 13 59.4 0.2 . 1 . . . . 53 ARG CA . 26750 1 177 . 1 1 53 53 ARG CB C 13 28.9 0.2 . 1 . . . . 53 ARG CB . 26750 1 178 . 1 1 53 53 ARG N N 15 117.7 0.1 . 1 . . . . 53 ARG N . 26750 1 179 . 1 1 54 54 ALA H H 1 7.09 0.05 . 1 . . . . 54 ALA H . 26750 1 180 . 1 1 54 54 ALA CA C 13 54.7 0.2 . 1 . . . . 54 ALA CA . 26750 1 181 . 1 1 54 54 ALA CB C 13 17.0 0.2 . 1 . . . . 54 ALA CB . 26750 1 182 . 1 1 54 54 ALA N N 15 119.1 0.1 . 1 . . . . 54 ALA N . 26750 1 183 . 1 1 55 55 VAL H H 1 8.04 0.05 . 1 . . . . 55 VAL H . 26750 1 184 . 1 1 55 55 VAL CA C 13 65.1 0.2 . 1 . . . . 55 VAL CA . 26750 1 185 . 1 1 55 55 VAL CB C 13 30.9 0.2 . 1 . . . . 55 VAL CB . 26750 1 186 . 1 1 55 55 VAL N N 15 117.9 0.1 . 1 . . . . 55 VAL N . 26750 1 187 . 1 1 56 56 LEU H H 1 7.74 0.05 . 1 . . . . 56 LEU H . 26750 1 188 . 1 1 56 56 LEU CA C 13 56.5 0.2 . 1 . . . . 56 LEU CA . 26750 1 189 . 1 1 56 56 LEU CB C 13 40.2 0.2 . 1 . . . . 56 LEU CB . 26750 1 190 . 1 1 56 56 LEU N N 15 115.3 0.1 . 1 . . . . 56 LEU N . 26750 1 191 . 1 1 57 57 GLY H H 1 7.82 0.05 . 1 . . . . 57 GLY H . 26750 1 192 . 1 1 57 57 GLY CA C 13 44.7 0.2 . 1 . . . . 57 GLY CA . 26750 1 193 . 1 1 57 57 GLY N N 15 103.9 0.1 . 1 . . . . 57 GLY N . 26750 1 194 . 1 1 58 58 ASP H H 1 7.73 0.05 . 1 . . . . 58 ASP H . 26750 1 195 . 1 1 58 58 ASP CA C 13 53.9 0.2 . 1 . . . . 58 ASP CA . 26750 1 196 . 1 1 58 58 ASP CB C 13 43.0 0.2 . 1 . . . . 58 ASP CB . 26750 1 197 . 1 1 58 58 ASP N N 15 123.5 0.1 . 1 . . . . 58 ASP N . 26750 1 198 . 1 1 59 59 GLY H H 1 8.88 0.05 . 1 . . . . 59 GLY H . 26750 1 199 . 1 1 59 59 GLY CA C 13 46.1 0.2 . 1 . . . . 59 GLY CA . 26750 1 200 . 1 1 59 59 GLY N N 15 115.4 0.1 . 1 . . . . 59 GLY N . 26750 1 201 . 1 1 60 60 ARG H H 1 9.08 0.05 . 1 . . . . 60 ARG H . 26750 1 202 . 1 1 60 60 ARG CA C 13 56.3 0.2 . 1 . . . . 60 ARG CA . 26750 1 203 . 1 1 60 60 ARG CB C 13 29.1 0.2 . 1 . . . . 60 ARG CB . 26750 1 204 . 1 1 60 60 ARG N N 15 118.8 0.1 . 1 . . . . 60 ARG N . 26750 1 205 . 1 1 61 61 PHE H H 1 7.98 0.05 . 1 . . . . 61 PHE H . 26750 1 206 . 1 1 61 61 PHE CA C 13 56.7 0.2 . 1 . . . . 61 PHE CA . 26750 1 207 . 1 1 61 61 PHE CB C 13 39.9 0.2 . 1 . . . . 61 PHE CB . 26750 1 208 . 1 1 61 61 PHE N N 15 118.0 0.1 . 1 . . . . 61 PHE N . 26750 1 209 . 1 1 62 62 VAL H H 1 9.19 0.05 . 1 . . . . 62 VAL H . 26750 1 210 . 1 1 62 62 VAL CA C 13 60.1 0.2 . 1 . . . . 62 VAL CA . 26750 1 211 . 1 1 62 62 VAL CB C 13 34.3 0.2 . 1 . . . . 62 VAL CB . 26750 1 212 . 1 1 62 62 VAL N N 15 116.3 0.1 . 1 . . . . 62 VAL N . 26750 1 213 . 1 1 63 63 ARG H H 1 11.03 0.05 . 1 . . . . 63 ARG H . 26750 1 214 . 1 1 63 63 ARG CA C 13 53.6 0.2 . 1 . . . . 63 ARG CA . 26750 1 215 . 1 1 63 63 ARG N N 15 121.0 0.1 . 1 . . . . 63 ARG N . 26750 1 216 . 1 1 64 64 GLY H H 1 9.86 0.05 . 1 . . . . 64 GLY H . 26750 1 217 . 1 1 64 64 GLY CA C 13 48.4 0.2 . 1 . . . . 64 GLY CA . 26750 1 218 . 1 1 64 64 GLY N N 15 116.3 0.1 . 1 . . . . 64 GLY N . 26750 1 219 . 1 1 65 65 PRO CA C 13 64.3 0.2 . 1 . . . . 65 PRO CA . 26750 1 220 . 1 1 65 65 PRO CB C 13 29.5 0.2 . 1 . . . . 65 PRO CB . 26750 1 221 . 1 1 66 66 SER H H 1 8.08 0.05 . 1 . . . . 66 SER H . 26750 1 222 . 1 1 66 66 SER CA C 13 60.9 0.2 . 1 . . . . 66 SER CA . 26750 1 223 . 1 1 66 66 SER CB C 13 63.4 0.2 . 1 . . . . 66 SER CB . 26750 1 224 . 1 1 66 66 SER N N 15 112.0 0.1 . 1 . . . . 66 SER N . 26750 1 225 . 1 1 67 67 MET H H 1 7.30 0.05 . 1 . . . . 67 MET H . 26750 1 226 . 1 1 67 67 MET CA C 13 55.8 0.2 . 1 . . . . 67 MET CA . 26750 1 227 . 1 1 67 67 MET CB C 13 30.2 0.2 . 1 . . . . 67 MET CB . 26750 1 228 . 1 1 67 67 MET N N 15 117.6 0.1 . 1 . . . . 67 MET N . 26750 1 229 . 1 1 68 68 THR H H 1 7.70 0.05 . 1 . . . . 68 THR H . 26750 1 230 . 1 1 68 68 THR CA C 13 60.5 0.2 . 1 . . . . 68 THR CA . 26750 1 231 . 1 1 68 68 THR CB C 13 69.8 0.2 . 1 . . . . 68 THR CB . 26750 1 232 . 1 1 68 68 THR N N 15 107.8 0.1 . 1 . . . . 68 THR N . 26750 1 233 . 1 1 69 69 ARG H H 1 7.38 0.05 . 1 . . . . 69 ARG H . 26750 1 234 . 1 1 69 69 ARG CA C 13 54.7 0.2 . 1 . . . . 69 ARG CA . 26750 1 235 . 1 1 69 69 ARG CB C 13 30.1 0.2 . 1 . . . . 69 ARG CB . 26750 1 236 . 1 1 69 69 ARG N N 15 122.8 0.1 . 1 . . . . 69 ARG N . 26750 1 237 . 1 1 70 70 ASP H H 1 7.48 0.05 . 1 . . . . 70 ASP H . 26750 1 238 . 1 1 70 70 ASP CA C 13 52.7 0.2 . 1 . . . . 70 ASP CA . 26750 1 239 . 1 1 70 70 ASP CB C 13 41.7 0.2 . 1 . . . . 70 ASP CB . 26750 1 240 . 1 1 70 70 ASP N N 15 118.8 0.1 . 1 . . . . 70 ASP N . 26750 1 241 . 1 1 71 71 GLU H H 1 7.37 0.05 . 1 . . . . 71 GLU H . 26750 1 242 . 1 1 71 71 GLU CA C 13 53.1 0.2 . 1 . . . . 71 GLU CA . 26750 1 243 . 1 1 71 71 GLU CB C 13 28.5 0.2 . 1 . . . . 71 GLU CB . 26750 1 244 . 1 1 71 71 GLU N N 15 122.8 0.1 . 1 . . . . 71 GLU N . 26750 1 245 . 1 1 72 72 PRO CA C 13 62.4 0.2 . 1 . . . . 72 PRO CA . 26750 1 246 . 1 1 73 73 ARG H H 1 8.39 0.05 . 1 . . . . 73 ARG H . 26750 1 247 . 1 1 73 73 ARG CA C 13 55.0 0.2 . 1 . . . . 73 ARG CA . 26750 1 248 . 1 1 73 73 ARG CB C 13 30.8 0.2 . 1 . . . . 73 ARG CB . 26750 1 249 . 1 1 73 73 ARG N N 15 119.7 0.1 . 1 . . . . 73 ARG N . 26750 1 250 . 1 1 74 74 THR H H 1 8.42 0.05 . 1 . . . . 74 THR H . 26750 1 251 . 1 1 74 74 THR CA C 13 60.8 0.2 . 1 . . . . 74 THR CA . 26750 1 252 . 1 1 74 74 THR CB C 13 68.1 0.2 . 1 . . . . 74 THR CB . 26750 1 253 . 1 1 74 74 THR N N 15 103.6 0.1 . 1 . . . . 74 THR N . 26750 1 254 . 1 1 75 75 ARG H H 1 8.24 0.05 . 1 . . . . 75 ARG H . 26750 1 255 . 1 1 75 75 ARG CA C 13 54.1 0.2 . 1 . . . . 75 ARG CA . 26750 1 256 . 1 1 75 75 ARG N N 15 121.3 0.1 . 1 . . . . 75 ARG N . 26750 1 257 . 1 1 76 76 PRO CA C 13 62.4 0.2 . 1 . . . . 76 PRO CA . 26750 1 258 . 1 1 77 77 GLU H H 1 7.62 0.05 . 1 . . . . 77 GLU H . 26750 1 259 . 1 1 77 77 GLU CA C 13 56.3 0.2 . 1 . . . . 77 GLU CA . 26750 1 260 . 1 1 77 77 GLU N N 15 128.5 0.1 . 1 . . . . 77 GLU N . 26750 1 261 . 1 1 81 81 GLY H H 1 7.95 0.05 . 1 . . . . 81 GLY H . 26750 1 262 . 1 1 81 81 GLY CA C 13 43.6 0.2 . 1 . . . . 81 GLY CA . 26750 1 263 . 1 1 81 81 GLY N N 15 107.9 0.1 . 1 . . . . 81 GLY N . 26750 1 264 . 1 1 82 82 GLY H H 1 8.60 0.05 . 1 . . . . 82 GLY H . 26750 1 265 . 1 1 82 82 GLY CA C 13 45.0 0.2 . 1 . . . . 82 GLY CA . 26750 1 266 . 1 1 82 82 GLY N N 15 106.1 0.1 . 1 . . . . 82 GLY N . 26750 1 267 . 1 1 83 83 LEU H H 1 8.04 0.05 . 1 . . . . 83 LEU H . 26750 1 268 . 1 1 83 83 LEU CA C 13 57.1 0.2 . 1 . . . . 83 LEU CA . 26750 1 269 . 1 1 83 83 LEU CB C 13 39.0 0.2 . 1 . . . . 83 LEU CB . 26750 1 270 . 1 1 83 83 LEU N N 15 120.6 0.1 . 1 . . . . 83 LEU N . 26750 1 271 . 1 1 84 84 LEU H H 1 9.11 0.05 . 1 . . . . 84 LEU H . 26750 1 272 . 1 1 84 84 LEU CA C 13 57.3 0.2 . 1 . . . . 84 LEU CA . 26750 1 273 . 1 1 84 84 LEU CB C 13 39.0 0.2 . 1 . . . . 84 LEU CB . 26750 1 274 . 1 1 84 84 LEU N N 15 119.9 0.1 . 1 . . . . 84 LEU N . 26750 1 275 . 1 1 85 85 SER H H 1 6.87 0.05 . 1 . . . . 85 SER H . 26750 1 276 . 1 1 85 85 SER CA C 13 58.8 0.2 . 1 . . . . 85 SER CA . 26750 1 277 . 1 1 85 85 SER CB C 13 64.3 0.2 . 1 . . . . 85 SER CB . 26750 1 278 . 1 1 85 85 SER N N 15 124.1 0.1 . 1 . . . . 85 SER N . 26750 1 279 . 1 1 86 86 MET H H 1 7.67 0.05 . 1 . . . . 86 MET H . 26750 1 280 . 1 1 86 86 MET CA C 13 55.0 0.2 . 1 . . . . 86 MET CA . 26750 1 281 . 1 1 86 86 MET CB C 13 36.2 0.2 . 1 . . . . 86 MET CB . 26750 1 282 . 1 1 86 86 MET N N 15 119.6 0.1 . 1 . . . . 86 MET N . 26750 1 283 . 1 1 87 87 ASP H H 1 8.55 0.05 . 1 . . . . 87 ASP H . 26750 1 284 . 1 1 87 87 ASP CA C 13 51.1 0.2 . 1 . . . . 87 ASP CA . 26750 1 285 . 1 1 87 87 ASP CB C 13 41.8 0.2 . 1 . . . . 87 ASP CB . 26750 1 286 . 1 1 87 87 ASP N N 15 115.9 0.1 . 1 . . . . 87 ASP N . 26750 1 287 . 1 1 89 89 PRO CA C 13 63.7 0.2 . 1 . . . . 89 PRO CA . 26750 1 288 . 1 1 90 90 GLU H H 1 8.75 0.05 . 1 . . . . 90 GLU H . 26750 1 289 . 1 1 90 90 GLU CA C 13 60.0 0.2 . 1 . . . . 90 GLU CA . 26750 1 290 . 1 1 90 90 GLU CB C 13 28.1 0.2 . 1 . . . . 90 GLU CB . 26750 1 291 . 1 1 90 90 GLU N N 15 128.6 0.1 . 1 . . . . 90 GLU N . 26750 1 292 . 1 1 91 91 HIS H H 1 8.16 0.05 . 1 . . . . 91 HIS H . 26750 1 293 . 1 1 91 91 HIS CA C 13 60.4 0.2 . 1 . . . . 91 HIS CA . 26750 1 294 . 1 1 91 91 HIS CB C 13 32.6 0.2 . 1 . . . . 91 HIS CB . 26750 1 295 . 1 1 91 91 HIS N N 15 117.5 0.1 . 1 . . . . 91 HIS N . 26750 1 296 . 1 1 92 92 SER H H 1 6.60 0.05 . 1 . . . . 92 SER H . 26750 1 297 . 1 1 92 92 SER CA C 13 58.9 0.2 . 1 . . . . 92 SER CA . 26750 1 298 . 1 1 92 92 SER CB C 13 61.5 0.2 . 1 . . . . 92 SER CB . 26750 1 299 . 1 1 92 92 SER N N 15 109.4 0.1 . 1 . . . . 92 SER N . 26750 1 300 . 1 1 93 93 ARG H H 1 7.43 0.05 . 1 . . . . 93 ARG H . 26750 1 301 . 1 1 93 93 ARG CA C 13 58.5 0.2 . 1 . . . . 93 ARG CA . 26750 1 302 . 1 1 93 93 ARG CB C 13 28.1 0.2 . 1 . . . . 93 ARG CB . 26750 1 303 . 1 1 93 93 ARG N N 15 120.9 0.1 . 1 . . . . 93 ARG N . 26750 1 304 . 1 1 94 94 LEU H H 1 6.96 0.05 . 1 . . . . 94 LEU H . 26750 1 305 . 1 1 94 94 LEU CA C 13 56.7 0.2 . 1 . . . . 94 LEU CA . 26750 1 306 . 1 1 94 94 LEU CB C 13 41.9 0.2 . 1 . . . . 94 LEU CB . 26750 1 307 . 1 1 94 94 LEU N N 15 116.0 0.1 . 1 . . . . 94 LEU N . 26750 1 308 . 1 1 95 95 ARG H H 1 8.35 0.05 . 1 . . . . 95 ARG H . 26750 1 309 . 1 1 95 95 ARG CA C 13 59.3 0.2 . 1 . . . . 95 ARG CA . 26750 1 310 . 1 1 95 95 ARG CB C 13 28.2 0.2 . 1 . . . . 95 ARG CB . 26750 1 311 . 1 1 95 95 ARG N N 15 117.9 0.1 . 1 . . . . 95 ARG N . 26750 1 312 . 1 1 96 96 ARG H H 1 7.99 0.05 . 1 . . . . 96 ARG H . 26750 1 313 . 1 1 96 96 ARG CA C 13 58.4 0.2 . 1 . . . . 96 ARG CA . 26750 1 314 . 1 1 96 96 ARG CB C 13 28.9 0.2 . 1 . . . . 96 ARG CB . 26750 1 315 . 1 1 96 96 ARG N N 15 115.6 0.1 . 1 . . . . 96 ARG N . 26750 1 316 . 1 1 97 97 LEU H H 1 7.21 0.05 . 1 . . . . 97 LEU H . 26750 1 317 . 1 1 97 97 LEU CA C 13 56.3 0.2 . 1 . . . . 97 LEU CA . 26750 1 318 . 1 1 97 97 LEU CB C 13 41.1 0.2 . 1 . . . . 97 LEU CB . 26750 1 319 . 1 1 97 97 LEU N N 15 117.1 0.1 . 1 . . . . 97 LEU N . 26750 1 320 . 1 1 101 101 ALA H H 1 7.86 0.2 . 1 . . . . 101 ALA H . 26750 1 321 . 1 1 101 101 ALA N N 15 125.7 0.2 . 1 . . . . 101 ALA N . 26750 1 322 . 1 1 102 102 PHE H H 1 8.72 0.2 . 1 . . . . 102 PHE H . 26750 1 323 . 1 1 102 102 PHE CA C 13 60.5 0.2 . 1 . . . . 102 PHE CA . 26750 1 324 . 1 1 102 102 PHE N N 15 117.3 0.2 . 1 . . . . 102 PHE N . 26750 1 325 . 1 1 107 107 ALA H H 1 8.86 0.2 . 1 . . . . 107 ALA H . 26750 1 326 . 1 1 107 107 ALA CA C 13 55.1 0.2 . 1 . . . . 107 ALA CA . 26750 1 327 . 1 1 107 107 ALA N N 15 125.7 0.2 . 1 . . . . 107 ALA N . 26750 1 328 . 1 1 108 108 GLU H H 1 8.13 0.2 . 1 . . . . 108 GLU H . 26750 1 329 . 1 1 108 108 GLU CA C 13 58.2 0.2 . 1 . . . . 108 GLU CA . 26750 1 330 . 1 1 108 108 GLU N N 15 116.7 0.1 . 1 . . . . 108 GLU N . 26750 1 331 . 1 1 109 109 SER H H 1 7.75 0.05 . 1 . . . . 109 SER H . 26750 1 332 . 1 1 109 109 SER CA C 13 60.7 0.2 . 1 . . . . 109 SER CA . 26750 1 333 . 1 1 109 109 SER CB C 13 62.3 0.2 . 1 . . . . 109 SER CB . 26750 1 334 . 1 1 109 109 SER N N 15 115.9 0.1 . 1 . . . . 109 SER N . 26750 1 335 . 1 1 110 110 LEU H H 1 7.39 0.05 . 1 . . . . 110 LEU H . 26750 1 336 . 1 1 110 110 LEU CA C 13 54.5 0.2 . 1 . . . . 110 LEU CA . 26750 1 337 . 1 1 110 110 LEU CB C 13 41.8 0.2 . 1 . . . . 110 LEU CB . 26750 1 338 . 1 1 110 110 LEU N N 15 121.5 0.1 . 1 . . . . 110 LEU N . 26750 1 339 . 1 1 111 111 ARG H H 1 7.69 0.05 . 1 . . . . 111 ARG H . 26750 1 340 . 1 1 111 111 ARG CA C 13 61.4 0.2 . 1 . . . . 111 ARG CA . 26750 1 341 . 1 1 111 111 ARG CB C 13 27.5 0.2 . 1 . . . . 111 ARG CB . 26750 1 342 . 1 1 111 111 ARG N N 15 122.8 0.1 . 1 . . . . 111 ARG N . 26750 1 343 . 1 1 112 112 PRO CA C 13 65.8 0.2 . 1 . . . . 112 PRO CA . 26750 1 344 . 1 1 112 112 PRO CB C 13 29.5 0.2 . 1 . . . . 112 PRO CB . 26750 1 345 . 1 1 113 113 ARG H H 1 7.41 0.05 . 1 . . . . 113 ARG H . 26750 1 346 . 1 1 113 113 ARG CA C 13 56.5 0.2 . 1 . . . . 113 ARG CA . 26750 1 347 . 1 1 113 113 ARG CB C 13 28.0 0.2 . 1 . . . . 113 ARG CB . 26750 1 348 . 1 1 113 113 ARG N N 15 119.7 0.1 . 1 . . . . 113 ARG N . 26750 1 349 . 1 1 114 114 ALA H H 1 8.82 0.05 . 1 . . . . 114 ALA H . 26750 1 350 . 1 1 114 114 ALA CA C 13 54.9 0.2 . 1 . . . . 114 ALA CA . 26750 1 351 . 1 1 114 114 ALA CB C 13 15.7 0.2 . 1 . . . . 114 ALA CB . 26750 1 352 . 1 1 114 114 ALA N N 15 122.0 0.1 . 1 . . . . 114 ALA N . 26750 1 353 . 1 1 115 115 ARG H H 1 8.42 0.05 . 1 . . . . 115 ARG H . 26750 1 354 . 1 1 115 115 ARG CA C 13 59.7 0.2 . 1 . . . . 115 ARG CA . 26750 1 355 . 1 1 115 115 ARG CB C 13 29.7 0.2 . 1 . . . . 115 ARG CB . 26750 1 356 . 1 1 115 115 ARG N N 15 117.8 0.1 . 1 . . . . 115 ARG N . 26750 1 357 . 1 1 116 116 GLU H H 1 8.15 0.05 . 1 . . . . 116 GLU H . 26750 1 358 . 1 1 116 116 GLU CA C 13 57.8 0.2 . 1 . . . . 116 GLU CA . 26750 1 359 . 1 1 116 116 GLU CB C 13 28.1 0.2 . 1 . . . . 116 GLU CB . 26750 1 360 . 1 1 116 116 GLU N N 15 116.9 0.1 . 1 . . . . 116 GLU N . 26750 1 361 . 1 1 117 117 ILE H H 1 7.96 0.05 . 1 . . . . 117 ILE H . 26750 1 362 . 1 1 117 117 ILE CA C 13 60.2 0.2 . 1 . . . . 117 ILE CA . 26750 1 363 . 1 1 117 117 ILE CB C 13 38.5 0.2 . 1 . . . . 117 ILE CB . 26750 1 364 . 1 1 121 121 LEU CA C 13 56.1 0.2 . 1 . . . . 121 LEU CA . 26750 1 365 . 1 1 121 121 LEU CB C 13 40.8 0.2 . 1 . . . . 121 LEU CB . 26750 1 366 . 1 1 121 121 LEU N N 15 121.5 0.1 . 1 . . . . 121 LEU N . 26750 1 367 . 1 1 122 122 VAL H H 1 8.21 0.05 . 1 . . . . 122 VAL H . 26750 1 368 . 1 1 122 122 VAL CA C 13 66.5 0.2 . 1 . . . . 122 VAL CA . 26750 1 369 . 1 1 122 122 VAL CB C 13 31.5 0.2 . 1 . . . . 122 VAL CB . 26750 1 370 . 1 1 122 122 VAL N N 15 121.8 0.1 . 1 . . . . 122 VAL N . 26750 1 371 . 1 1 123 123 ASP H H 1 8.58 0.05 . 1 . . . . 123 ASP H . 26750 1 372 . 1 1 123 123 ASP CA C 13 54.6 0.2 . 1 . . . . 123 ASP CA . 26750 1 373 . 1 1 123 123 ASP CB C 13 38.9 0.2 . 1 . . . . 123 ASP CB . 26750 1 374 . 1 1 123 123 ASP N N 15 121.4 0.1 . 1 . . . . 123 ASP N . 26750 1 375 . 1 1 124 124 GLN H H 1 7.83 0.05 . 1 . . . . 124 GLN H . 26750 1 376 . 1 1 124 124 GLN CA C 13 58.1 0.2 . 1 . . . . 124 GLN CA . 26750 1 377 . 1 1 124 124 GLN CB C 13 27.2 0.2 . 1 . . . . 124 GLN CB . 26750 1 378 . 1 1 124 124 GLN N N 15 119.2 0.1 . 1 . . . . 124 GLN N . 26750 1 379 . 1 1 125 125 MET H H 1 8.12 0.05 . 1 . . . . 125 MET H . 26750 1 380 . 1 1 125 125 MET CA C 13 59.4 0.2 . 1 . . . . 125 MET CA . 26750 1 381 . 1 1 125 125 MET CB C 13 32.6 0.2 . 1 . . . . 125 MET CB . 26750 1 382 . 1 1 125 125 MET N N 15 122.4 0.1 . 1 . . . . 125 MET N . 26750 1 383 . 1 1 126 126 ALA H H 1 8.65 0.05 . 1 . . . . 126 ALA H . 26750 1 384 . 1 1 126 126 ALA CA C 13 54.2 0.2 . 1 . . . . 126 ALA CA . 26750 1 385 . 1 1 126 126 ALA CB C 13 16.5 0.2 . 1 . . . . 126 ALA CB . 26750 1 386 . 1 1 126 126 ALA N N 15 120.0 0.1 . 1 . . . . 126 ALA N . 26750 1 387 . 1 1 127 127 ALA H H 1 7.67 0.05 . 1 . . . . 127 ALA H . 26750 1 388 . 1 1 127 127 ALA CA C 13 53.3 0.2 . 1 . . . . 127 ALA CA . 26750 1 389 . 1 1 127 127 ALA CB C 13 17.9 0.2 . 1 . . . . 127 ALA CB . 26750 1 390 . 1 1 127 127 ALA N N 15 119.4 0.1 . 1 . . . . 127 ALA N . 26750 1 391 . 1 1 128 128 THR H H 1 7.70 0.05 . 1 . . . . 128 THR H . 26750 1 392 . 1 1 128 128 THR CA C 13 63.4 0.2 . 1 . . . . 128 THR CA . 26750 1 393 . 1 1 128 128 THR CB C 13 69.3 0.2 . 1 . . . . 128 THR CB . 26750 1 394 . 1 1 128 128 THR N N 15 112.7 0.1 . 1 . . . . 128 THR N . 26750 1 395 . 1 1 129 129 GLY H H 1 7.77 0.05 . 1 . . . . 129 GLY H . 26750 1 396 . 1 1 129 129 GLY CA C 13 44.0 0.2 . 1 . . . . 129 GLY CA . 26750 1 397 . 1 1 129 129 GLY N N 15 110.2 0.1 . 1 . . . . 129 GLY N . 26750 1 398 . 1 1 130 130 GLN H H 1 7.75 0.05 . 1 . . . . 130 GLN H . 26750 1 399 . 1 1 130 130 GLN CA C 13 52.8 0.2 . 1 . . . . 130 GLN CA . 26750 1 400 . 1 1 130 130 GLN CB C 13 29.0 0.2 . 1 . . . . 130 GLN CB . 26750 1 401 . 1 1 130 130 GLN N N 15 115.0 0.1 . 1 . . . . 130 GLN N . 26750 1 402 . 1 1 131 131 PRO CA C 13 61.7 0.2 . 1 . . . . 131 PRO CA . 26750 1 403 . 1 1 131 131 PRO CB C 13 33.9 0.2 . 1 . . . . 131 PRO CB . 26750 1 404 . 1 1 132 132 ALA H H 1 8.71 0.05 . 1 . . . . 132 ALA H . 26750 1 405 . 1 1 132 132 ALA CA C 13 49.8 0.2 . 1 . . . . 132 ALA CA . 26750 1 406 . 1 1 132 132 ALA CB C 13 21.8 0.2 . 1 . . . . 132 ALA CB . 26750 1 407 . 1 1 132 132 ALA N N 15 124.3 0.1 . 1 . . . . 132 ALA N . 26750 1 408 . 1 1 133 133 ASP H H 1 8.67 0.05 . 1 . . . . 133 ASP H . 26750 1 409 . 1 1 133 133 ASP CA C 13 52.2 0.2 . 1 . . . . 133 ASP CA . 26750 1 410 . 1 1 133 133 ASP CB C 13 39.8 0.2 . 1 . . . . 133 ASP CB . 26750 1 411 . 1 1 133 133 ASP N N 15 119.0 0.1 . 1 . . . . 133 ASP N . 26750 1 412 . 1 1 134 134 LEU H H 1 8.13 0.05 . 1 . . . . 134 LEU H . 26750 1 413 . 1 1 134 134 LEU CA C 13 53.9 0.2 . 1 . . . . 134 LEU CA . 26750 1 414 . 1 1 134 134 LEU CB C 13 40.5 0.2 . 1 . . . . 134 LEU CB . 26750 1 415 . 1 1 134 134 LEU N N 15 119.0 0.1 . 1 . . . . 134 LEU N . 26750 1 416 . 1 1 135 135 VAL CA C 13 61.3 0.2 . 1 . . . . 135 VAL CA . 26750 1 417 . 1 1 135 135 VAL CB C 13 33.4 0.2 . 1 . . . . 135 VAL CB . 26750 1 418 . 1 1 136 136 ALA H H 1 8.17 0.05 . 1 . . . . 136 ALA H . 26750 1 419 . 1 1 136 136 ALA CA C 13 54.8 0.2 . 1 . . . . 136 ALA CA . 26750 1 420 . 1 1 136 136 ALA CB C 13 18.4 0.2 . 1 . . . . 136 ALA CB . 26750 1 421 . 1 1 136 136 ALA N N 15 123.6 0.1 . 1 . . . . 136 ALA N . 26750 1 422 . 1 1 137 137 MET H H 1 7.88 0.05 . 1 . . . . 137 MET H . 26750 1 423 . 1 1 137 137 MET CA C 13 57.2 0.2 . 1 . . . . 137 MET CA . 26750 1 424 . 1 1 137 137 MET CB C 13 32.4 0.2 . 1 . . . . 137 MET CB . 26750 1 425 . 1 1 137 137 MET N N 15 108.0 0.1 . 1 . . . . 137 MET N . 26750 1 426 . 1 1 138 138 PHE H H 1 7.32 0.05 . 1 . . . . 138 PHE H . 26750 1 427 . 1 1 138 138 PHE CA C 13 60.2 0.2 . 1 . . . . 138 PHE CA . 26750 1 428 . 1 1 138 138 PHE CB C 13 42.4 0.2 . 1 . . . . 138 PHE CB . 26750 1 429 . 1 1 138 138 PHE N N 15 115.6 0.1 . 1 . . . . 138 PHE N . 26750 1 430 . 1 1 139 139 ALA H H 1 7.09 0.05 . 1 . . . . 139 ALA H . 26750 1 431 . 1 1 139 139 ALA CA C 13 57.4 0.2 . 1 . . . . 139 ALA CA . 26750 1 432 . 1 1 139 139 ALA N N 15 127.5 0.1 . 1 . . . . 139 ALA N . 26750 1 433 . 1 1 140 140 ARG H H 1 8.61 0.05 . 1 . . . . 140 ARG H . 26750 1 434 . 1 1 140 140 ARG CA C 13 56.5 0.2 . 1 . . . . 140 ARG CA . 26750 1 435 . 1 1 140 140 ARG CB C 13 30.1 0.2 . 1 . . . . 140 ARG CB . 26750 1 436 . 1 1 140 140 ARG N N 15 110.0 0.1 . 1 . . . . 140 ARG N . 26750 1 437 . 1 1 143 143 PRO CA C 13 62.7 0.2 . 1 . . . . 143 PRO CA . 26750 1 438 . 1 1 144 144 VAL H H 1 7.87 0.05 . 1 . . . . 144 VAL H . 26750 1 439 . 1 1 144 144 VAL CA C 13 65.9 0.2 . 1 . . . . 144 VAL CA . 26750 1 440 . 1 1 144 144 VAL N N 15 119.8 0.1 . 1 . . . . 144 VAL N . 26750 1 441 . 1 1 145 145 ARG H H 1 7.46 0.05 . 1 . . . . 145 ARG H . 26750 1 442 . 1 1 145 145 ARG CA C 13 54.0 0.2 . 1 . . . . 145 ARG CA . 26750 1 443 . 1 1 145 145 ARG N N 15 118.9 0.1 . 1 . . . . 145 ARG N . 26750 1 444 . 1 1 146 146 VAL H H 1 7.91 0.05 . 1 . . . . 146 VAL H . 26750 1 445 . 1 1 146 146 VAL CA C 13 61.5 0.2 . 1 . . . . 146 VAL CA . 26750 1 446 . 1 1 146 146 VAL CB C 13 28.7 0.2 . 1 . . . . 146 VAL CB . 26750 1 447 . 1 1 146 146 VAL N N 15 122.1 0.1 . 1 . . . . 146 VAL N . 26750 1 448 . 1 1 147 147 ILE H H 1 7.74 0.05 . 1 . . . . 147 ILE H . 26750 1 449 . 1 1 147 147 ILE CA C 13 59.4 0.2 . 1 . . . . 147 ILE CA . 26750 1 450 . 1 1 147 147 ILE CB C 13 37.7 0.2 . 1 . . . . 147 ILE CB . 26750 1 451 . 1 1 147 147 ILE N N 15 118.6 0.1 . 1 . . . . 147 ILE N . 26750 1 452 . 1 1 152 152 GLY H H 1 7.13 0.05 . 1 . . . . 152 GLY H . 26750 1 453 . 1 1 152 152 GLY CA C 13 42.8 0.2 . 1 . . . . 152 GLY CA . 26750 1 454 . 1 1 152 152 GLY N N 15 120.8 0.1 . 1 . . . . 152 GLY N . 26750 1 455 . 1 1 153 153 VAL H H 1 8.90 0.05 . 1 . . . . 153 VAL H . 26750 1 456 . 1 1 153 153 VAL CA C 13 64.5 0.2 . 1 . . . . 153 VAL CA . 26750 1 457 . 1 1 153 153 VAL N N 15 117.5 0.1 . 1 . . . . 153 VAL N . 26750 1 458 . 1 1 155 155 SER H H 1 7.47 0.05 . 1 . . . . 155 SER H . 26750 1 459 . 1 1 155 155 SER CA C 13 57.1 0.2 . 1 . . . . 155 SER CA . 26750 1 460 . 1 1 155 155 SER CB C 13 64.2 0.2 . 1 . . . . 155 SER CB . 26750 1 461 . 1 1 155 155 SER N N 15 111.3 0.1 . 1 . . . . 155 SER N . 26750 1 462 . 1 1 156 156 ALA H H 1 7.51 0.05 . 1 . . . . 156 ALA H . 26750 1 463 . 1 1 156 156 ALA CA C 13 51.9 0.2 . 1 . . . . 156 ALA CA . 26750 1 464 . 1 1 156 156 ALA CB C 13 18.4 0.2 . 1 . . . . 156 ALA CB . 26750 1 465 . 1 1 156 156 ALA N N 15 124.6 0.1 . 1 . . . . 156 ALA N . 26750 1 466 . 1 1 157 157 ASP H H 1 7.67 0.05 . 1 . . . . 157 ASP H . 26750 1 467 . 1 1 157 157 ASP CA C 13 56.3 0.2 . 1 . . . . 157 ASP CA . 26750 1 468 . 1 1 157 157 ASP CB C 13 42.2 0.2 . 1 . . . . 157 ASP CB . 26750 1 469 . 1 1 157 157 ASP N N 15 127.4 0.1 . 1 . . . . 157 ASP N . 26750 1 470 . 1 1 158 158 HIS H H 1 7.42 0.05 . 1 . . . . 158 HIS H . 26750 1 471 . 1 1 158 158 HIS CA C 13 56.3 0.2 . 1 . . . . 158 HIS CA . 26750 1 472 . 1 1 158 158 HIS CB C 13 42.2 0.2 . 1 . . . . 158 HIS CB . 26750 1 473 . 1 1 158 158 HIS N N 15 128.9 0.1 . 1 . . . . 158 HIS N . 26750 1 474 . 1 1 161 161 PHE CA C 13 68.0 0.2 . 1 . . . . 161 PHE CA . 26750 1 475 . 1 1 161 161 PHE CB C 13 33.9 0.2 . 1 . . . . 161 PHE CB . 26750 1 476 . 1 1 162 162 THR H H 1 8.66 0.05 . 1 . . . . 162 THR H . 26750 1 477 . 1 1 162 162 THR CA C 13 63.0 0.2 . 1 . . . . 162 THR CA . 26750 1 478 . 1 1 162 162 THR CB C 13 71.5 0.2 . 1 . . . . 162 THR CB . 26750 1 479 . 1 1 162 162 THR N N 15 115.3 0.1 . 1 . . . . 162 THR N . 26750 1 480 . 1 1 163 163 ARG H H 1 8.23 0.05 . 1 . . . . 163 ARG H . 26750 1 481 . 1 1 163 163 ARG CA C 13 64.5 . . 1 . . . . 163 ARG CA . 26750 1 482 . 1 1 163 163 ARG N N 15 120.5 0.1 . 1 . . . . 163 ARG N . 26750 1 483 . 1 1 164 164 TRP CA C 13 53.9 0.2 . 1 . . . . 164 TRP CA . 26750 1 484 . 1 1 164 164 TRP CB C 13 34.6 0.2 . 1 . . . . 164 TRP CB . 26750 1 485 . 1 1 165 165 SER H H 1 9.66 0.05 . 1 . . . . 165 SER H . 26750 1 486 . 1 1 165 165 SER CA C 13 56.5 0.2 . 1 . . . . 165 SER CA . 26750 1 487 . 1 1 165 165 SER CB C 13 64.5 0.2 . 1 . . . . 165 SER CB . 26750 1 488 . 1 1 165 165 SER N N 15 122.1 0.1 . 1 . . . . 165 SER N . 26750 1 489 . 1 1 166 166 GLY H H 1 7.14 0.05 . 1 . . . . 166 GLY H . 26750 1 490 . 1 1 166 166 GLY CA C 13 42.8 0.2 . 1 . . . . 166 GLY CA . 26750 1 491 . 1 1 166 166 GLY N N 15 120.9 0.1 . 1 . . . . 166 GLY N . 26750 1 492 . 1 1 173 173 GLU CA C 13 54.9 0.2 . 1 . . . . 173 GLU CA . 26750 1 493 . 1 1 174 174 VAL H H 1 7.37 0.05 . 1 . . . . 174 VAL H . 26750 1 494 . 1 1 174 174 VAL CA C 13 59.0 0.2 . 1 . . . . 174 VAL CA . 26750 1 495 . 1 1 174 174 VAL CB C 13 33.9 0.2 . 1 . . . . 174 VAL CB . 26750 1 496 . 1 1 174 174 VAL N N 15 117.4 0.1 . 1 . . . . 174 VAL N . 26750 1 497 . 1 1 175 175 THR CA C 13 59.9 0.2 . 1 . . . . 175 THR CA . 26750 1 498 . 1 1 175 175 THR CB C 13 71.3 0.2 . 1 . . . . 175 THR CB . 26750 1 499 . 1 1 176 176 ALA H H 1 8.91 0.05 . 1 . . . . 176 ALA H . 26750 1 500 . 1 1 176 176 ALA CA C 13 55.1 0.2 . 1 . . . . 176 ALA CA . 26750 1 501 . 1 1 176 176 ALA CB C 13 17.0 0.2 . 1 . . . . 176 ALA CB . 26750 1 502 . 1 1 176 176 ALA N N 15 123.7 0.1 . 1 . . . . 176 ALA N . 26750 1 503 . 1 1 177 177 GLU H H 1 8.70 0.05 . 1 . . . . 177 GLU H . 26750 1 504 . 1 1 177 177 GLU CA C 13 59.8 0.2 . 1 . . . . 177 GLU CA . 26750 1 505 . 1 1 177 177 GLU CB C 13 28.1 0.2 . 1 . . . . 177 GLU CB . 26750 1 506 . 1 1 177 177 GLU N N 15 118.2 0.1 . 1 . . . . 177 GLU N . 26750 1 507 . 1 1 178 178 GLU H H 1 7.65 0.05 . 1 . . . . 178 GLU H . 26750 1 508 . 1 1 178 178 GLU CA C 13 58.6 0.2 . 1 . . . . 178 GLU CA . 26750 1 509 . 1 1 178 178 GLU CB C 13 29.3 0.2 . 1 . . . . 178 GLU CB . 26750 1 510 . 1 1 178 178 GLU N N 15 121.8 0.1 . 1 . . . . 178 GLU N . 26750 1 511 . 1 1 179 179 MET H H 1 8.20 0.05 . 1 . . . . 179 MET H . 26750 1 512 . 1 1 179 179 MET CA C 13 57.2 0.2 . 1 . . . . 179 MET CA . 26750 1 513 . 1 1 179 179 MET N N 15 121.4 0.2 . 1 . . . . 179 MET N . 26750 1 514 . 1 1 186 186 ALA H H 1 7.87 0.05 . 1 . . . . 186 ALA H . 26750 1 515 . 1 1 186 186 ALA CA C 13 52.0 0.2 . 1 . . . . 186 ALA CA . 26750 1 516 . 1 1 186 186 ALA CB C 13 14.6 0.2 . 1 . . . . 186 ALA CB . 26750 1 517 . 1 1 186 186 ALA N N 15 124.3 0.1 . 1 . . . . 186 ALA N . 26750 1 518 . 1 1 187 187 TYR H H 1 7.87 0.05 . 1 . . . . 187 TYR H . 26750 1 519 . 1 1 187 187 TYR CA C 13 62.3 0.2 . 1 . . . . 187 TYR CA . 26750 1 520 . 1 1 187 187 TYR N N 15 119.8 0.1 . 1 . . . . 187 TYR N . 26750 1 521 . 1 1 188 188 ALA H H 1 7.90 0.05 . 1 . . . . 188 ALA H . 26750 1 522 . 1 1 188 188 ALA CA C 13 54.7 0.2 . 1 . . . . 188 ALA CA . 26750 1 523 . 1 1 188 188 ALA CB C 13 17.0 0.2 . 1 . . . . 188 ALA CB . 26750 1 524 . 1 1 188 188 ALA N N 15 124.3 0.1 . 1 . . . . 188 ALA N . 26750 1 525 . 1 1 189 189 TYR H H 1 8.06 0.05 . 1 . . . . 189 TYR H . 26750 1 526 . 1 1 189 189 TYR CA C 13 61.1 0.2 . 1 . . . . 189 TYR CA . 26750 1 527 . 1 1 189 189 TYR CB C 13 39.1 0.2 . 1 . . . . 189 TYR CB . 26750 1 528 . 1 1 189 189 TYR N N 15 120.3 0.1 . 1 . . . . 189 TYR N . 26750 1 529 . 1 1 190 190 MET H H 1 9.24 0.05 . 1 . . . . 190 MET H . 26750 1 530 . 1 1 190 190 MET CA C 13 54.6 0.2 . 1 . . . . 190 MET CA . 26750 1 531 . 1 1 190 190 MET CB C 13 30.4 0.2 . 1 . . . . 190 MET CB . 26750 1 532 . 1 1 190 190 MET N N 15 123.8 0.1 . 1 . . . . 190 MET N . 26750 1 533 . 1 1 191 191 GLY H H 1 8.66 0.05 . 1 . . . . 191 GLY H . 26750 1 534 . 1 1 191 191 GLY CA C 13 46.8 0.2 . 1 . . . . 191 GLY CA . 26750 1 535 . 1 1 191 191 GLY N N 15 108.5 0.1 . 1 . . . . 191 GLY N . 26750 1 536 . 1 1 192 192 ASP H H 1 7.22 0.05 . 1 . . . . 192 ASP H . 26750 1 537 . 1 1 192 192 ASP CA C 13 56.9 0.2 . 1 . . . . 192 ASP CA . 26750 1 538 . 1 1 192 192 ASP CB C 13 40.6 0.2 . 1 . . . . 192 ASP CB . 26750 1 539 . 1 1 192 192 ASP N N 15 122.1 0.1 . 1 . . . . 192 ASP N . 26750 1 540 . 1 1 193 193 LEU H H 1 6.23 0.05 . 1 . . . . 193 LEU H . 26750 1 541 . 1 1 193 193 LEU CA C 13 58.3 0.2 . 1 . . . . 193 LEU CA . 26750 1 542 . 1 1 193 193 LEU N N 15 113.5 0.1 . 1 . . . . 193 LEU N . 26750 1 543 . 1 1 194 194 ILE H H 1 8.56 0.05 . 1 . . . . 194 ILE H . 26750 1 544 . 1 1 194 194 ILE N N 15 120.9 0.1 . 1 . . . . 194 ILE N . 26750 1 545 . 1 1 196 196 ARG CB C 13 31.7 0.2 . 1 . . . . 196 ARG CB . 26750 1 546 . 1 1 197 197 ARG H H 1 8.17 0.05 . 1 . . . . 197 ARG H . 26750 1 547 . 1 1 197 197 ARG CA C 13 55.5 0.2 . 1 . . . . 197 ARG CA . 26750 1 548 . 1 1 197 197 ARG CB C 13 28.7 0.2 . 1 . . . . 197 ARG CB . 26750 1 549 . 1 1 197 197 ARG N N 15 121.5 0.1 . 1 . . . . 197 ARG N . 26750 1 550 . 1 1 198 198 ARG H H 1 8.27 0.05 . 1 . . . . 198 ARG H . 26750 1 551 . 1 1 198 198 ARG CA C 13 59.1 0.2 . 1 . . . . 198 ARG CA . 26750 1 552 . 1 1 198 198 ARG CB C 13 32.2 0.2 . 1 . . . . 198 ARG CB . 26750 1 553 . 1 1 198 198 ARG N N 15 118.8 0.1 . 1 . . . . 198 ARG N . 26750 1 554 . 1 1 199 199 LYS H H 1 7.15 0.05 . 1 . . . . 199 LYS H . 26750 1 555 . 1 1 199 199 LYS CA C 13 57.8 0.2 . 1 . . . . 199 LYS CA . 26750 1 556 . 1 1 199 199 LYS CB C 13 32.2 0.2 . 1 . . . . 199 LYS CB . 26750 1 557 . 1 1 199 199 LYS N N 15 117.8 0.1 . 1 . . . . 199 LYS N . 26750 1 558 . 1 1 200 200 GLU H H 1 7.94 0.05 . 1 . . . . 200 GLU H . 26750 1 559 . 1 1 200 200 GLU CA C 13 53.1 0.2 . 1 . . . . 200 GLU CA . 26750 1 560 . 1 1 200 200 GLU CB C 13 30.2 0.2 . 1 . . . . 200 GLU CB . 26750 1 561 . 1 1 200 200 GLU N N 15 119.2 0.1 . 1 . . . . 200 GLU N . 26750 1 562 . 1 1 201 201 PRO CA C 13 63.8 0.2 . 1 . . . . 201 PRO CA . 26750 1 563 . 1 1 202 202 THR H H 1 6.60 0.05 . 1 . . . . 202 THR H . 26750 1 564 . 1 1 202 202 THR CA C 13 59.7 0.2 . 1 . . . . 202 THR CA . 26750 1 565 . 1 1 202 202 THR CB C 13 70.8 0.2 . 1 . . . . 202 THR CB . 26750 1 566 . 1 1 202 202 THR N N 15 113.1 0.1 . 1 . . . . 202 THR N . 26750 1 567 . 1 1 203 203 ASP H H 1 7.58 0.05 . 1 . . . . 203 ASP H . 26750 1 568 . 1 1 203 203 ASP CA C 13 54.3 0.2 . 1 . . . . 203 ASP CA . 26750 1 569 . 1 1 203 203 ASP CB C 13 39.0 0.2 . 1 . . . . 203 ASP CB . 26750 1 570 . 1 1 203 203 ASP N N 15 120.1 0.1 . 1 . . . . 203 ASP N . 26750 1 571 . 1 1 204 204 ASP H H 1 7.50 0.05 . 1 . . . . 204 ASP H . 26750 1 572 . 1 1 204 204 ASP CA C 13 52.7 0.2 . 1 . . . . 204 ASP CA . 26750 1 573 . 1 1 204 204 ASP CB C 13 41.7 0.2 . 1 . . . . 204 ASP CB . 26750 1 574 . 1 1 204 204 ASP N N 15 118.9 0.1 . 1 . . . . 204 ASP N . 26750 1 575 . 1 1 205 205 LEU H H 1 8.64 0.05 . 1 . . . . 205 LEU H . 26750 1 576 . 1 1 205 205 LEU CA C 13 52.0 0.2 . 1 . . . . 205 LEU CA . 26750 1 577 . 1 1 205 205 LEU CB C 13 38.6 0.2 . 1 . . . . 205 LEU CB . 26750 1 578 . 1 1 205 205 LEU N N 15 121.3 0.1 . 1 . . . . 205 LEU N . 26750 1 579 . 1 1 206 206 VAL H H 1 8.14 0.05 . 1 . . . . 206 VAL H . 26750 1 580 . 1 1 206 206 VAL CA C 13 61.7 0.2 . 1 . . . . 206 VAL CA . 26750 1 581 . 1 1 206 206 VAL CB C 13 31.8 0.2 . 1 . . . . 206 VAL CB . 26750 1 582 . 1 1 206 206 VAL N N 15 125.2 0.1 . 1 . . . . 206 VAL N . 26750 1 583 . 1 1 207 207 SER H H 1 6.78 0.05 . 1 . . . . 207 SER H . 26750 1 584 . 1 1 207 207 SER CA C 13 60.1 0.2 . 1 . . . . 207 SER CA . 26750 1 585 . 1 1 207 207 SER CB C 13 62.8 0.2 . 1 . . . . 207 SER CB . 26750 1 586 . 1 1 207 207 SER N N 15 107.9 0.1 . 1 . . . . 207 SER N . 26750 1 587 . 1 1 208 208 ALA H H 1 7.30 0.05 . 1 . . . . 208 ALA H . 26750 1 588 . 1 1 208 208 ALA CA C 13 52.3 0.2 . 1 . . . . 208 ALA CA . 26750 1 589 . 1 1 208 208 ALA CB C 13 19.8 0.2 . 1 . . . . 208 ALA CB . 26750 1 590 . 1 1 208 208 ALA N N 15 125.4 0.1 . 1 . . . . 208 ALA N . 26750 1 591 . 1 1 209 209 LEU H H 1 8.17 0.05 . 1 . . . . 209 LEU H . 26750 1 592 . 1 1 209 209 LEU N N 15 119.0 0.1 . 1 . . . . 209 LEU N . 26750 1 593 . 1 1 214 214 ASP CA C 13 51.4 0.2 . 1 . . . . 214 ASP CA . 26750 1 594 . 1 1 214 214 ASP CB C 13 36.8 0.2 . 1 . . . . 214 ASP CB . 26750 1 595 . 1 1 215 215 GLN H H 1 9.01 0.05 . 1 . . . . 215 GLN H . 26750 1 596 . 1 1 215 215 GLN CA C 13 53.5 0.2 . 1 . . . . 215 GLN CA . 26750 1 597 . 1 1 215 215 GLN CB C 13 25.5 0.2 . 1 . . . . 215 GLN CB . 26750 1 598 . 1 1 215 215 GLN N N 15 126.0 0.1 . 1 . . . . 215 GLN N . 26750 1 599 . 1 1 216 216 GLN H H 1 7.45 0.05 . 1 . . . . 216 GLN H . 26750 1 600 . 1 1 216 216 GLN CA C 13 56.1 0.2 . 1 . . . . 216 GLN CA . 26750 1 601 . 1 1 216 216 GLN CB C 13 31.2 0.2 . 1 . . . . 216 GLN CB . 26750 1 602 . 1 1 216 216 GLN N N 15 119.5 0.1 . 1 . . . . 216 GLN N . 26750 1 603 . 1 1 217 217 ASP H H 1 8.06 0.05 . 1 . . . . 217 ASP H . 26750 1 604 . 1 1 217 217 ASP CA C 13 54.7 0.2 . 1 . . . . 217 ASP CA . 26750 1 605 . 1 1 217 217 ASP CB C 13 41.1 0.2 . 1 . . . . 217 ASP CB . 26750 1 606 . 1 1 217 217 ASP N N 15 123.9 0.1 . 1 . . . . 217 ASP N . 26750 1 607 . 1 1 218 218 SER CA C 13 61.4 0.2 . 1 . . . . 218 SER CA . 26750 1 608 . 1 1 218 218 SER CB C 13 62.7 0.2 . 1 . . . . 218 SER CB . 26750 1 609 . 1 1 219 219 LEU H H 1 7.72 0.05 . 1 . . . . 219 LEU H . 26750 1 610 . 1 1 219 219 LEU CA C 13 52.7 0.2 . 1 . . . . 219 LEU CA . 26750 1 611 . 1 1 219 219 LEU CB C 13 37.6 0.2 . 1 . . . . 219 LEU CB . 26750 1 612 . 1 1 219 219 LEU N N 15 118.7 0.1 . 1 . . . . 219 LEU N . 26750 1 613 . 1 1 224 224 LEU H H 1 8.84 0.05 . 1 . . . . 224 LEU H . 26750 1 614 . 1 1 224 224 LEU CA C 13 58.3 0.2 . 1 . . . . 224 LEU CA . 26750 1 615 . 1 1 224 224 LEU CB C 13 42.2 0.2 . 1 . . . . 224 LEU CB . 26750 1 616 . 1 1 224 224 LEU N N 15 125.8 0.1 . 1 . . . . 224 LEU N . 26750 1 617 . 1 1 225 225 LEU H H 1 8.48 0.05 . 1 . . . . 225 LEU H . 26750 1 618 . 1 1 225 225 LEU CA C 13 57.3 0.2 . 1 . . . . 225 LEU CA . 26750 1 619 . 1 1 225 225 LEU CB C 13 39.2 0.2 . 1 . . . . 225 LEU CB . 26750 1 620 . 1 1 225 225 LEU N N 15 117.3 0.1 . 1 . . . . 225 LEU N . 26750 1 621 . 1 1 226 226 ASP H H 1 7.81 0.05 . 1 . . . . 226 ASP H . 26750 1 622 . 1 1 226 226 ASP CB C 13 41.9 0.2 . 1 . . . . 226 ASP CB . 26750 1 623 . 1 1 226 226 ASP N N 15 119.2 0.1 . 1 . . . . 226 ASP N . 26750 1 624 . 1 1 227 227 LEU CA C 13 56.3 0.2 . 1 . . . . 227 LEU CA . 26750 1 625 . 1 1 228 228 ALA H H 1 7.86 0.05 . 1 . . . . 228 ALA H . 26750 1 626 . 1 1 228 228 ALA CA C 13 53.3 0.2 . 1 . . . . 228 ALA CA . 26750 1 627 . 1 1 228 228 ALA CB C 13 19.2 0.2 . 1 . . . . 228 ALA CB . 26750 1 628 . 1 1 228 228 ALA N N 15 131.4 0.1 . 1 . . . . 228 ALA N . 26750 1 629 . 1 1 229 229 ILE H H 1 7.69 0.05 . 1 . . . . 229 ILE H . 26750 1 630 . 1 1 229 229 ILE CA C 13 64.1 0.2 . 1 . . . . 229 ILE CA . 26750 1 631 . 1 1 229 229 ILE N N 15 113.1 0.1 . 1 . . . . 229 ILE N . 26750 1 632 . 1 1 230 230 GLY H H 1 8.21 0.05 . 1 . . . . 230 GLY H . 26750 1 633 . 1 1 230 230 GLY CA C 13 44.1 0.2 . 1 . . . . 230 GLY CA . 26750 1 634 . 1 1 230 230 GLY N N 15 103.5 0.2 . 1 . . . . 230 GLY N . 26750 1 635 . 1 1 231 231 LEU H H 1 8.91 0.05 . 1 . . . . 231 LEU H . 26750 1 636 . 1 1 231 231 LEU CA C 13 56.8 0.2 . 1 . . . . 231 LEU CA . 26750 1 637 . 1 1 231 231 LEU N N 15 118.6 0.1 . 1 . . . . 231 LEU N . 26750 1 638 . 1 1 232 232 LEU CA C 13 55.0 0.2 . 1 . . . . 232 LEU CA . 26750 1 639 . 1 1 232 232 LEU CB C 13 40.4 0.2 . 1 . . . . 232 LEU CB . 26750 1 640 . 1 1 233 233 VAL H H 1 8.07 0.05 . 1 . . . . 233 VAL H . 26750 1 641 . 1 1 233 233 VAL CA C 13 60.9 0.2 . 1 . . . . 233 VAL CA . 26750 1 642 . 1 1 233 233 VAL CB C 13 29.5 0.2 . 1 . . . . 233 VAL CB . 26750 1 643 . 1 1 233 233 VAL N N 15 120.6 0.1 . 1 . . . . 233 VAL N . 26750 1 644 . 1 1 234 234 ALA H H 1 8.35 0.05 . 1 . . . . 234 ALA H . 26750 1 645 . 1 1 234 234 ALA CA C 13 53.4 0.2 . 1 . . . . 234 ALA CA . 26750 1 646 . 1 1 234 234 ALA CB C 13 17.7 0.2 . 1 . . . . 234 ALA CB . 26750 1 647 . 1 1 234 234 ALA N N 15 123.5 0.1 . 1 . . . . 234 ALA N . 26750 1 648 . 1 1 235 235 GLY H H 1 11.6 0.05 . 1 . . . . 235 GLY H . 26750 1 649 . 1 1 235 235 GLY N N 15 114.7 0.1 . 1 . . . . 235 GLY N . 26750 1 650 . 1 1 236 236 TYR H H 1 8.26 0.05 . 1 . . . . 236 TYR H . 26750 1 651 . 1 1 236 236 TYR CA C 13 56.5 0.2 . 1 . . . . 236 TYR CA . 26750 1 652 . 1 1 236 236 TYR CB C 13 38.1 0.2 . 1 . . . . 236 TYR CB . 26750 1 653 . 1 1 236 236 TYR N N 15 114.2 0.1 . 1 . . . . 236 TYR N . 26750 1 654 . 1 1 238 238 SER H H 1 8.78 0.05 . 1 . . . . 238 SER H . 26750 1 655 . 1 1 238 238 SER CA C 13 57.4 0.2 . 1 . . . . 238 SER CA . 26750 1 656 . 1 1 238 238 SER CB C 13 58.8 0.2 . 1 . . . . 238 SER CB . 26750 1 657 . 1 1 238 238 SER N N 15 125.6 0.1 . 1 . . . . 238 SER N . 26750 1 658 . 1 1 239 239 THR H H 1 8.78 0.05 . 1 . . . . 239 THR H . 26750 1 659 . 1 1 239 239 THR CA C 13 61.8 0.2 . 1 . . . . 239 THR CA . 26750 1 660 . 1 1 239 239 THR CB C 13 68.5 0.2 . 1 . . . . 239 THR CB . 26750 1 661 . 1 1 239 239 THR N N 15 111.8 0.1 . 1 . . . . 239 THR N . 26750 1 662 . 1 1 240 240 THR H H 1 8.00 0.05 . 1 . . . . 240 THR H . 26750 1 663 . 1 1 240 240 THR CA C 13 61.1 0.2 . 1 . . . . 240 THR CA . 26750 1 664 . 1 1 240 240 THR CB C 13 69.4 0.2 . 1 . . . . 240 THR CB . 26750 1 665 . 1 1 240 240 THR N N 15 113.3 0.1 . 1 . . . . 240 THR N . 26750 1 666 . 1 1 243 243 ILE CA C 13 63.0 0.2 . 1 . . . . 243 ILE CA . 26750 1 667 . 1 1 244 244 ALA H H 1 7.76 0.05 . 1 . . . . 244 ALA H . 26750 1 668 . 1 1 244 244 ALA CA C 13 54.7 0.2 . 1 . . . . 244 ALA CA . 26750 1 669 . 1 1 244 244 ALA CB C 13 17.2 0.2 . 1 . . . . 244 ALA CB . 26750 1 670 . 1 1 244 244 ALA N N 15 124.5 0.1 . 1 . . . . 244 ALA N . 26750 1 671 . 1 1 245 245 ASP H H 1 8.51 0.05 . 1 . . . . 245 ASP H . 26750 1 672 . 1 1 245 245 ASP CA C 13 56.1 0.2 . 1 . . . . 245 ASP CA . 26750 1 673 . 1 1 245 245 ASP CB C 13 41.3 0.2 . 1 . . . . 245 ASP CB . 26750 1 674 . 1 1 245 245 ASP N N 15 121.5 0.1 . 1 . . . . 245 ASP N . 26750 1 675 . 1 1 246 246 PHE CA C 13 58.0 0.2 . 1 . . . . 246 PHE CA . 26750 1 676 . 1 1 246 246 PHE CB C 13 36.1 0.2 . 1 . . . . 246 PHE CB . 26750 1 677 . 1 1 247 247 VAL H H 1 8.77 0.05 . 1 . . . . 247 VAL H . 26750 1 678 . 1 1 247 247 VAL CA C 13 66.2 0.2 . 1 . . . . 247 VAL CA . 26750 1 679 . 1 1 247 247 VAL CB C 13 29.8 0.2 . 1 . . . . 247 VAL CB . 26750 1 680 . 1 1 247 247 VAL N N 15 117.5 0.1 . 1 . . . . 247 VAL N . 26750 1 681 . 1 1 249 249 LEU CB C 13 37.9 0.2 . 1 . . . . 249 LEU CB . 26750 1 682 . 1 1 250 250 LEU H H 1 8.04 0.05 . 1 . . . . 250 LEU H . 26750 1 683 . 1 1 250 250 LEU CA C 13 58.7 0.2 . 1 . . . . 250 LEU CA . 26750 1 684 . 1 1 250 250 LEU CB C 13 40.9 0.2 . 1 . . . . 250 LEU CB . 26750 1 685 . 1 1 250 250 LEU N N 15 122.8 0.1 . 1 . . . . 250 LEU N . 26750 1 686 . 1 1 251 251 MET H H 1 7.06 0.05 . 1 . . . . 251 MET H . 26750 1 687 . 1 1 251 251 MET CA C 13 57.8 0.2 . 1 . . . . 251 MET CA . 26750 1 688 . 1 1 251 251 MET CB C 13 32.5 0.2 . 1 . . . . 251 MET CB . 26750 1 689 . 1 1 251 251 MET N N 15 117.0 0.1 . 1 . . . . 251 MET N . 26750 1 690 . 1 1 252 252 THR H H 1 7.45 0.05 . 1 . . . . 252 THR H . 26750 1 691 . 1 1 252 252 THR CA C 13 61.4 0.2 . 1 . . . . 252 THR CA . 26750 1 692 . 1 1 252 252 THR CB C 13 70.2 0.2 . 1 . . . . 252 THR CB . 26750 1 693 . 1 1 252 252 THR N N 15 108.1 0.1 . 1 . . . . 252 THR N . 26750 1 694 . 1 1 253 253 ARG H H 1 7.37 0.05 . 1 . . . . 253 ARG H . 26750 1 695 . 1 1 253 253 ARG N N 15 122.9 0.1 . 1 . . . . 253 ARG N . 26750 1 696 . 1 1 254 254 PRO CA C 13 64.5 0.2 . 1 . . . . 254 PRO CA . 26750 1 697 . 1 1 254 254 PRO CB C 13 31.2 0.2 . 1 . . . . 254 PRO CB . 26750 1 698 . 1 1 255 255 GLU H H 1 9.46 0.05 . 1 . . . . 255 GLU H . 26750 1 699 . 1 1 255 255 GLU CA C 13 58.4 0.2 . 1 . . . . 255 GLU CA . 26750 1 700 . 1 1 255 255 GLU CB C 13 27.4 0.2 . 1 . . . . 255 GLU CB . 26750 1 701 . 1 1 255 255 GLU N N 15 118.7 0.1 . 1 . . . . 255 GLU N . 26750 1 702 . 1 1 256 256 LEU H H 1 7.27 0.05 . 1 . . . . 256 LEU H . 26750 1 703 . 1 1 256 256 LEU CA C 13 56.7 0.2 . 1 . . . . 256 LEU CA . 26750 1 704 . 1 1 256 256 LEU CB C 13 41.0 0.2 . 1 . . . . 256 LEU CB . 26750 1 705 . 1 1 256 256 LEU N N 15 123.4 0.1 . 1 . . . . 256 LEU N . 26750 1 706 . 1 1 257 257 ARG H H 1 7.21 0.05 . 1 . . . . 257 ARG H . 26750 1 707 . 1 1 257 257 ARG CA C 13 59.7 0.2 . 1 . . . . 257 ARG CA . 26750 1 708 . 1 1 257 257 ARG N N 15 117.4 0.1 . 1 . . . . 257 ARG N . 26750 1 709 . 1 1 258 258 ARG H H 1 8.05 0.05 . 1 . . . . 258 ARG H . 26750 1 710 . 1 1 258 258 ARG CA C 13 58.6 0.2 . 1 . . . . 258 ARG CA . 26750 1 711 . 1 1 258 258 ARG CB C 13 29.3 0.2 . 1 . . . . 258 ARG CB . 26750 1 712 . 1 1 258 258 ARG N N 15 116.1 0.1 . 1 . . . . 258 ARG N . 26750 1 713 . 1 1 259 259 GLN H H 1 7.47 0.05 . 1 . . . . 259 GLN H . 26750 1 714 . 1 1 259 259 GLN CA C 13 58.7 0.2 . 1 . . . . 259 GLN CA . 26750 1 715 . 1 1 259 259 GLN CB C 13 28.5 0.2 . 1 . . . . 259 GLN CB . 26750 1 716 . 1 1 259 259 GLN N N 15 116.5 0.1 . 1 . . . . 259 GLN N . 26750 1 717 . 1 1 260 260 LEU H H 1 7.26 0.05 . 1 . . . . 260 LEU H . 26750 1 718 . 1 1 260 260 LEU CA C 13 55.8 0.2 . 1 . . . . 260 LEU CA . 26750 1 719 . 1 1 260 260 LEU CB C 13 40.5 0.2 . 1 . . . . 260 LEU CB . 26750 1 720 . 1 1 260 260 LEU N N 15 116.2 0.1 . 1 . . . . 260 LEU N . 26750 1 721 . 1 1 261 261 LEU H H 1 7.94 0.05 . 1 . . . . 261 LEU H . 26750 1 722 . 1 1 261 261 LEU CA C 13 56.2 0.2 . 1 . . . . 261 LEU CA . 26750 1 723 . 1 1 261 261 LEU CB C 13 41.3 0.2 . 1 . . . . 261 LEU CB . 26750 1 724 . 1 1 261 261 LEU N N 15 118.4 0.1 . 1 . . . . 261 LEU N . 26750 1 725 . 1 1 262 262 ASP H H 1 7.50 0.05 . 1 . . . . 262 ASP H . 26750 1 726 . 1 1 262 262 ASP CA C 13 56.1 0.2 . 1 . . . . 262 ASP CA . 26750 1 727 . 1 1 262 262 ASP CB C 13 40.7 0.2 . 1 . . . . 262 ASP CB . 26750 1 728 . 1 1 262 262 ASP N N 15 117.0 0.1 . 1 . . . . 262 ASP N . 26750 1 729 . 1 1 263 263 ARG H H 1 7.48 0.05 . 1 . . . . 263 ARG H . 26750 1 730 . 1 1 263 263 ARG CA C 13 53.3 0.2 . 1 . . . . 263 ARG CA . 26750 1 731 . 1 1 263 263 ARG CB C 13 30.2 0.2 . 1 . . . . 263 ARG CB . 26750 1 732 . 1 1 263 263 ARG N N 15 117.1 0.1 . 1 . . . . 263 ARG N . 26750 1 733 . 1 1 264 264 PRO CA C 13 64.2 0.2 . 1 . . . . 264 PRO CA . 26750 1 734 . 1 1 264 264 PRO CB C 13 30.2 0.2 . 1 . . . . 264 PRO CB . 26750 1 735 . 1 1 265 265 GLU H H 1 9.98 0.05 . 1 . . . . 265 GLU H . 26750 1 736 . 1 1 265 265 GLU CA C 13 57.8 0.2 . 1 . . . . 265 GLU CA . 26750 1 737 . 1 1 265 265 GLU CB C 13 26.6 0.2 . 1 . . . . 265 GLU CB . 26750 1 738 . 1 1 265 265 GLU N N 15 121.2 0.1 . 1 . . . . 265 GLU N . 26750 1 739 . 1 1 266 266 LEU H H 1 8.38 0.05 . 1 . . . . 266 LEU H . 26750 1 740 . 1 1 266 266 LEU CA C 13 54.6 0.2 . 1 . . . . 266 LEU CA . 26750 1 741 . 1 1 266 266 LEU CB C 13 41.5 0.2 . 1 . . . . 266 LEU CB . 26750 1 742 . 1 1 266 266 LEU N N 15 121.2 0.1 . 1 . . . . 266 LEU N . 26750 1 743 . 1 1 267 267 ILE H H 1 7.87 0.05 . 1 . . . . 267 ILE H . 26750 1 744 . 1 1 267 267 ILE CA C 13 68.2 0.2 . 1 . . . . 267 ILE CA . 26750 1 745 . 1 1 267 267 ILE CB C 13 34.9 0.2 . 1 . . . . 267 ILE CB . 26750 1 746 . 1 1 267 267 ILE N N 15 119.9 0.1 . 1 . . . . 267 ILE N . 26750 1 747 . 1 1 268 268 PRO CA C 13 67.3 0.2 . 1 . . . . 268 PRO CA . 26750 1 748 . 1 1 268 268 PRO CB C 13 30.2 0.2 . 1 . . . . 268 PRO CB . 26750 1 749 . 1 1 269 269 SER H H 1 7.98 0.05 . 1 . . . . 269 SER H . 26750 1 750 . 1 1 269 269 SER CA C 13 61.2 0.2 . 1 . . . . 269 SER CA . 26750 1 751 . 1 1 269 269 SER CB C 13 62.1 0.2 . 1 . . . . 269 SER CB . 26750 1 752 . 1 1 269 269 SER N N 15 115.5 0.1 . 1 . . . . 269 SER N . 26750 1 753 . 1 1 270 270 ALA H H 1 9.19 0.05 . 1 . . . . 270 ALA H . 26750 1 754 . 1 1 270 270 ALA CA C 13 54.7 0.2 . 1 . . . . 270 ALA CA . 26750 1 755 . 1 1 270 270 ALA CB C 13 18.1 0.2 . 1 . . . . 270 ALA CB . 26750 1 756 . 1 1 270 270 ALA N N 15 124.7 0.1 . 1 . . . . 270 ALA N . 26750 1 757 . 1 1 271 271 VAL H H 1 8.78 0.05 . 1 . . . . 271 VAL H . 26750 1 758 . 1 1 271 271 VAL CA C 13 66.5 0.2 . 1 . . . . 271 VAL CA . 26750 1 759 . 1 1 271 271 VAL CB C 13 30.7 0.2 . 1 . . . . 271 VAL CB . 26750 1 760 . 1 1 271 271 VAL N N 15 118.1 0.1 . 1 . . . . 271 VAL N . 26750 1 761 . 1 1 272 272 GLU H H 1 7.60 0.05 . 1 . . . . 272 GLU H . 26750 1 762 . 1 1 272 272 GLU CA C 13 58.7 0.2 . 1 . . . . 272 GLU CA . 26750 1 763 . 1 1 272 272 GLU CB C 13 28.1 0.2 . 1 . . . . 272 GLU CB . 26750 1 764 . 1 1 272 272 GLU N N 15 121.3 0.1 . 1 . . . . 272 GLU N . 26750 1 765 . 1 1 276 276 ARG CA C 13 57.1 0.2 . 1 . . . . 276 ARG CA . 26750 1 766 . 1 1 277 277 TRP H H 1 7.60 0.05 . 1 . . . . 277 TRP H . 26750 1 767 . 1 1 277 277 TRP HE1 H 1 9.81 0.05 . 1 . . . . 277 TRP HE1 . 26750 1 768 . 1 1 277 277 TRP CA C 13 59.7 0.2 . 1 . . . . 277 TRP CA . 26750 1 769 . 1 1 277 277 TRP N N 15 118.6 0.1 . 1 . . . . 277 TRP N . 26750 1 770 . 1 1 277 277 TRP NE1 N 15 129.5 0.1 . 1 . . . . 277 TRP NE1 . 26750 1 771 . 1 1 280 280 LEU H H 1 8.13 0.05 . 1 . . . . 280 LEU H . 26750 1 772 . 1 1 280 280 LEU CA C 13 54.9 0.2 . 1 . . . . 280 LEU CA . 26750 1 773 . 1 1 280 280 LEU CB C 13 41.7 0.2 . 1 . . . . 280 LEU CB . 26750 1 774 . 1 1 280 280 LEU N N 15 121.8 0.1 . 1 . . . . 280 LEU N . 26750 1 775 . 1 1 281 281 GLY H H 1 7.86 0.05 . 1 . . . . 281 GLY H . 26750 1 776 . 1 1 281 281 GLY CA C 13 43.4 0.2 . 1 . . . . 281 GLY CA . 26750 1 777 . 1 1 281 281 GLY N N 15 107.8 0.1 . 1 . . . . 281 GLY N . 26750 1 778 . 1 1 282 282 VAL H H 1 7.85 0.05 . 1 . . . . 282 VAL H . 26750 1 779 . 1 1 282 282 VAL CA C 13 66.6 0.2 . 1 . . . . 282 VAL CA . 26750 1 780 . 1 1 282 282 VAL N N 15 119.9 0.1 . 1 . . . . 282 VAL N . 26750 1 781 . 1 1 283 283 GLY H H 1 8.71 0.05 . 1 . . . . 283 GLY H . 26750 1 782 . 1 1 283 283 GLY CA C 13 43.5 0.2 . 1 . . . . 283 GLY CA . 26750 1 783 . 1 1 283 283 GLY N N 15 108.0 0.1 . 1 . . . . 283 GLY N . 26750 1 784 . 1 1 284 284 THR H H 1 8.79 0.05 . 1 . . . . 284 THR H . 26750 1 785 . 1 1 284 284 THR CA C 13 62.4 0.2 . 1 . . . . 284 THR CA . 26750 1 786 . 1 1 284 284 THR CB C 13 71.5 0.2 . 1 . . . . 284 THR CB . 26750 1 787 . 1 1 284 284 THR N N 15 119.5 0.1 . 1 . . . . 284 THR N . 26750 1 788 . 1 1 287 287 PRO CA C 13 61.9 0.2 . 1 . . . . 287 PRO CA . 26750 1 789 . 1 1 288 288 ARG H H 1 8.40 0.05 . 1 . . . . 288 ARG H . 26750 1 790 . 1 1 288 288 ARG CA C 13 52.9 0.2 . 1 . . . . 288 ARG CA . 26750 1 791 . 1 1 288 288 ARG CB C 13 30.3 0.2 . 1 . . . . 288 ARG CB . 26750 1 792 . 1 1 288 288 ARG N N 15 123.2 0.1 . 1 . . . . 288 ARG N . 26750 1 793 . 1 1 289 289 TYR H H 1 9.65 0.05 . 1 . . . . 289 TYR H . 26750 1 794 . 1 1 289 289 TYR CA C 13 56.6 0.2 . 1 . . . . 289 TYR CA . 26750 1 795 . 1 1 289 289 TYR CB C 13 39.4 0.2 . 1 . . . . 289 TYR CB . 26750 1 796 . 1 1 289 289 TYR N N 15 120.4 0.1 . 1 . . . . 289 TYR N . 26750 1 797 . 1 1 290 290 ALA H H 1 8.22 0.05 . 1 . . . . 290 ALA H . 26750 1 798 . 1 1 290 290 ALA CA C 13 52.1 0.2 . 1 . . . . 290 ALA CA . 26750 1 799 . 1 1 290 290 ALA CB C 13 17.1 0.2 . 1 . . . . 290 ALA CB . 26750 1 800 . 1 1 290 290 ALA N N 15 126.6 0.1 . 1 . . . . 290 ALA N . 26750 1 801 . 1 1 291 291 VAL H H 1 9.26 0.05 . 1 . . . . 291 VAL H . 26750 1 802 . 1 1 291 291 VAL CA C 13 62.7 0.2 . 1 . . . . 291 VAL CA . 26750 1 803 . 1 1 291 291 VAL CB C 13 31.9 0.2 . 1 . . . . 291 VAL CB . 26750 1 804 . 1 1 291 291 VAL N N 15 122.7 0.1 . 1 . . . . 291 VAL N . 26750 1 805 . 1 1 292 292 GLU H H 1 7.49 0.05 . 1 . . . . 292 GLU H . 26750 1 806 . 1 1 292 292 GLU CA C 13 52.4 0.2 . 1 . . . . 292 GLU CA . 26750 1 807 . 1 1 292 292 GLU CB C 13 32.2 0.2 . 1 . . . . 292 GLU CB . 26750 1 808 . 1 1 292 292 GLU N N 15 116.2 0.1 . 1 . . . . 292 GLU N . 26750 1 809 . 1 1 293 293 ASP H H 1 8.27 0.05 . 1 . . . . 293 ASP H . 26750 1 810 . 1 1 293 293 ASP CA C 13 54.5 0.2 . 1 . . . . 293 ASP CA . 26750 1 811 . 1 1 293 293 ASP CB C 13 39.0 0.2 . 1 . . . . 293 ASP CB . 26750 1 812 . 1 1 293 293 ASP N N 15 119.1 0.1 . 1 . . . . 293 ASP N . 26750 1 813 . 1 1 294 294 VAL H H 1 9.10 0.05 . 1 . . . . 294 VAL H . 26750 1 814 . 1 1 294 294 VAL CA C 13 60.8 0.2 . 1 . . . . 294 VAL CA . 26750 1 815 . 1 1 294 294 VAL CB C 13 35.4 0.2 . 1 . . . . 294 VAL CB . 26750 1 816 . 1 1 294 294 VAL N N 15 124.3 0.1 . 1 . . . . 294 VAL N . 26750 1 817 . 1 1 295 295 THR H H 1 8.46 0.05 . 1 . . . . 295 THR H . 26750 1 818 . 1 1 295 295 THR CA C 13 61.1 0.2 . 1 . . . . 295 THR CA . 26750 1 819 . 1 1 295 295 THR CB C 13 68.6 0.2 . 1 . . . . 295 THR CB . 26750 1 820 . 1 1 295 295 THR N N 15 122.6 0.1 . 1 . . . . 295 THR N . 26750 1 821 . 1 1 296 296 LEU H H 1 8.82 0.05 . 1 . . . . 296 LEU H . 26750 1 822 . 1 1 296 296 LEU CA C 13 53.2 0.2 . 1 . . . . 296 LEU CA . 26750 1 823 . 1 1 296 296 LEU CB C 13 44.0 0.2 . 1 . . . . 296 LEU CB . 26750 1 824 . 1 1 296 296 LEU N N 15 131.0 0.1 . 1 . . . . 296 LEU N . 26750 1 825 . 1 1 297 297 ARG H H 1 9.05 0.05 . 1 . . . . 297 ARG H . 26750 1 826 . 1 1 297 297 ARG CA C 13 55.2 0.2 . 1 . . . . 297 ARG CA . 26750 1 827 . 1 1 297 297 ARG CB C 13 26.8 0.2 . 1 . . . . 297 ARG CB . 26750 1 828 . 1 1 297 297 ARG N N 15 124.2 0.1 . 1 . . . . 297 ARG N . 26750 1 829 . 1 1 298 298 GLY H H 1 8.13 0.05 . 1 . . . . 298 GLY H . 26750 1 830 . 1 1 298 298 GLY CA C 13 44.8 0.2 . 1 . . . . 298 GLY CA . 26750 1 831 . 1 1 298 298 GLY N N 15 103.9 0.1 . 1 . . . . 298 GLY N . 26750 1 832 . 1 1 299 299 VAL H H 1 7.89 0.05 . 1 . . . . 299 VAL H . 26750 1 833 . 1 1 299 299 VAL CA C 13 61.0 0.2 . 1 . . . . 299 VAL CA . 26750 1 834 . 1 1 299 299 VAL CB C 13 32.3 0.2 . 1 . . . . 299 VAL CB . 26750 1 835 . 1 1 299 299 VAL N N 15 124.4 0.1 . 1 . . . . 299 VAL N . 26750 1 836 . 1 1 300 300 THR H H 1 8.26 0.05 . 1 . . . . 300 THR H . 26750 1 837 . 1 1 300 300 THR CA C 13 62.6 0.2 . 1 . . . . 300 THR CA . 26750 1 838 . 1 1 300 300 THR CB C 13 68.6 0.2 . 1 . . . . 300 THR CB . 26750 1 839 . 1 1 300 300 THR N N 15 122.8 0.1 . 1 . . . . 300 THR N . 26750 1 840 . 1 1 301 301 ILE H H 1 8.96 0.05 . 1 . . . . 301 ILE H . 26750 1 841 . 1 1 301 301 ILE CA C 13 60.3 0.2 . 1 . . . . 301 ILE CA . 26750 1 842 . 1 1 301 301 ILE CB C 13 37.0 0.2 . 1 . . . . 301 ILE CB . 26750 1 843 . 1 1 301 301 ILE N N 15 133.0 0.1 . 1 . . . . 301 ILE N . 26750 1 844 . 1 1 302 302 ARG H H 1 8.56 0.05 . 1 . . . . 302 ARG H . 26750 1 845 . 1 1 302 302 ARG CA C 13 54.4 0.2 . 1 . . . . 302 ARG CA . 26750 1 846 . 1 1 302 302 ARG CB C 13 30.0 0.2 . 1 . . . . 302 ARG CB . 26750 1 847 . 1 1 302 302 ARG N N 15 126.0 0.1 . 1 . . . . 302 ARG N . 26750 1 848 . 1 1 303 303 ALA H H 1 8.44 0.05 . 1 . . . . 303 ALA H . 26750 1 849 . 1 1 303 303 ALA CA C 13 53.2 0.2 . 1 . . . . 303 ALA CA . 26750 1 850 . 1 1 303 303 ALA CB C 13 17.6 0.2 . 1 . . . . 303 ALA CB . 26750 1 851 . 1 1 303 303 ALA N N 15 121.0 0.1 . 1 . . . . 303 ALA N . 26750 1 852 . 1 1 304 304 GLY H H 1 9.35 0.05 . 1 . . . . 304 GLY H . 26750 1 853 . 1 1 304 304 GLY CA C 13 44.7 0.2 . 1 . . . . 304 GLY CA . 26750 1 854 . 1 1 304 304 GLY N N 15 112.6 0.1 . 1 . . . . 304 GLY N . 26750 1 855 . 1 1 305 305 GLU H H 1 8.65 0.05 . 1 . . . . 305 GLU H . 26750 1 856 . 1 1 305 305 GLU CA C 13 55.7 0.2 . 1 . . . . 305 GLU CA . 26750 1 857 . 1 1 305 305 GLU CB C 13 28.9 0.2 . 1 . . . . 305 GLU CB . 26750 1 858 . 1 1 305 305 GLU N N 15 121.4 0.1 . 1 . . . . 305 GLU N . 26750 1 859 . 1 1 306 306 PRO CA C 13 60.4 0.2 . 1 . . . . 306 PRO CA . 26750 1 860 . 1 1 306 306 PRO CB C 13 31.0 0.2 . 1 . . . . 306 PRO CB . 26750 1 861 . 1 1 307 307 VAL H H 1 9.23 0.05 . 1 . . . . 307 VAL H . 26750 1 862 . 1 1 307 307 VAL CA C 13 60.4 0.2 . 1 . . . . 307 VAL CA . 26750 1 863 . 1 1 307 307 VAL CB C 13 33.4 0.2 . 1 . . . . 307 VAL CB . 26750 1 864 . 1 1 307 307 VAL N N 15 119.1 0.1 . 1 . . . . 307 VAL N . 26750 1 865 . 1 1 308 308 LEU H H 1 9.80 0.05 . 1 . . . . 308 LEU H . 26750 1 866 . 1 1 308 308 LEU CA C 13 52.8 0.2 . 1 . . . . 308 LEU CA . 26750 1 867 . 1 1 308 308 LEU CB C 13 38.9 0.2 . 1 . . . . 308 LEU CB . 26750 1 868 . 1 1 308 308 LEU N N 15 131.2 0.1 . 1 . . . . 308 LEU N . 26750 1 869 . 1 1 309 309 ALA H H 1 8.88 0.05 . 1 . . . . 309 ALA H . 26750 1 870 . 1 1 309 309 ALA CA C 13 49.4 0.2 . 1 . . . . 309 ALA CA . 26750 1 871 . 1 1 309 309 ALA CB C 13 18.5 0.2 . 1 . . . . 309 ALA CB . 26750 1 872 . 1 1 309 309 ALA N N 15 127.5 0.1 . 1 . . . . 309 ALA N . 26750 1 873 . 1 1 310 310 SER H H 1 7.50 0.05 . 1 . . . . 310 SER H . 26750 1 874 . 1 1 310 310 SER CA C 13 56.9 0.2 . 1 . . . . 310 SER CA . 26750 1 875 . 1 1 310 310 SER CB C 13 60.6 0.2 . 1 . . . . 310 SER CB . 26750 1 876 . 1 1 310 310 SER N N 15 117.1 0.1 . 1 . . . . 310 SER N . 26750 1 877 . 1 1 311 311 THR H H 1 7.65 0.05 . 1 . . . . 311 THR H . 26750 1 878 . 1 1 311 311 THR CA C 13 65.2 0.2 . 1 . . . . 311 THR CA . 26750 1 879 . 1 1 311 311 THR CB C 13 66.1 0.2 . 1 . . . . 311 THR CB . 26750 1 880 . 1 1 311 311 THR N N 15 124.3 0.1 . 1 . . . . 311 THR N . 26750 1 881 . 1 1 312 312 GLY H H 1 8.32 0.05 . 1 . . . . 312 GLY H . 26750 1 882 . 1 1 312 312 GLY CA C 13 45.0 0.2 . 1 . . . . 312 GLY CA . 26750 1 883 . 1 1 312 312 GLY N N 15 110.1 0.1 . 1 . . . . 312 GLY N . 26750 1 884 . 1 1 313 313 ALA H H 1 8.22 0.05 . 1 . . . . 313 ALA H . 26750 1 885 . 1 1 313 313 ALA CA C 13 53.7 0.2 . 1 . . . . 313 ALA CA . 26750 1 886 . 1 1 313 313 ALA CB C 13 16.4 0.2 . 1 . . . . 313 ALA CB . 26750 1 887 . 1 1 313 313 ALA N N 15 122.6 0.1 . 1 . . . . 313 ALA N . 26750 1 888 . 1 1 314 314 ALA H H 1 7.84 0.05 . 1 . . . . 314 ALA H . 26750 1 889 . 1 1 314 314 ALA CA C 13 54.9 0.2 . 1 . . . . 314 ALA CA . 26750 1 890 . 1 1 314 314 ALA CB C 13 19.3 0.2 . 1 . . . . 314 ALA CB . 26750 1 891 . 1 1 314 314 ALA N N 15 122.6 0.1 . 1 . . . . 314 ALA N . 26750 1 892 . 1 1 315 315 ASN H H 1 7.64 0.05 . 1 . . . . 315 ASN H . 26750 1 893 . 1 1 315 315 ASN CA C 13 52.5 0.2 . 1 . . . . 315 ASN CA . 26750 1 894 . 1 1 315 315 ASN CB C 13 38.6 0.2 . 1 . . . . 315 ASN CB . 26750 1 895 . 1 1 315 315 ASN N N 15 113.5 0.1 . 1 . . . . 315 ASN N . 26750 1 896 . 1 1 316 316 ARG H H 1 7.29 0.05 . 1 . . . . 316 ARG H . 26750 1 897 . 1 1 316 316 ARG CA C 13 52.0 0.2 . 1 . . . . 316 ARG CA . 26750 1 898 . 1 1 316 316 ARG CB C 13 27.6 0.2 . 1 . . . . 316 ARG CB . 26750 1 899 . 1 1 316 316 ARG N N 15 118.3 0.1 . 1 . . . . 316 ARG N . 26750 1 900 . 1 1 317 317 ASP H H 1 7.25 0.05 . 1 . . . . 317 ASP H . 26750 1 901 . 1 1 317 317 ASP CA C 13 53.8 0.2 . 1 . . . . 317 ASP CA . 26750 1 902 . 1 1 317 317 ASP CB C 13 42.0 0.2 . 1 . . . . 317 ASP CB . 26750 1 903 . 1 1 317 317 ASP N N 15 121.0 0.1 . 1 . . . . 317 ASP N . 26750 1 904 . 1 1 318 318 GLN H H 1 8.98 0.05 . 1 . . . . 318 GLN H . 26750 1 905 . 1 1 318 318 GLN HE21 H 1 7.10 0.05 . 2 . . . . 318 GLN HE21 . 26750 1 906 . 1 1 318 318 GLN HE22 H 1 6.74 0.05 . 2 . . . . 318 GLN HE22 . 26750 1 907 . 1 1 318 318 GLN CA C 13 56.9 0.2 . 1 . . . . 318 GLN CA . 26750 1 908 . 1 1 318 318 GLN CB C 13 26.8 0.2 . 1 . . . . 318 GLN CB . 26750 1 909 . 1 1 318 318 GLN N N 15 129.8 0.1 . 1 . . . . 318 GLN N . 26750 1 910 . 1 1 318 318 GLN NE2 N 15 110.2 0.1 . 1 . . . . 318 GLN NE2 . 26750 1 911 . 1 1 319 319 ALA H H 1 8.64 0.05 . 1 . . . . 319 ALA H . 26750 1 912 . 1 1 319 319 ALA CA C 13 53.1 0.2 . 1 . . . . 319 ALA CA . 26750 1 913 . 1 1 319 319 ALA CB C 13 17.1 0.2 . 1 . . . . 319 ALA CB . 26750 1 914 . 1 1 319 319 ALA N N 15 120.1 0.1 . 1 . . . . 319 ALA N . 26750 1 915 . 1 1 320 320 GLN H H 1 7.05 0.05 . 1 . . . . 320 GLN H . 26750 1 916 . 1 1 320 320 GLN HE21 H 1 6.15 0.05 . 2 . . . . 320 GLN HE21 . 26750 1 917 . 1 1 320 320 GLN HE22 H 1 5.48 0.05 . 2 . . . . 320 GLN HE22 . 26750 1 918 . 1 1 320 320 GLN CA C 13 54.1 0.2 . 1 . . . . 320 GLN CA . 26750 1 919 . 1 1 320 320 GLN CB C 13 28.4 0.2 . 1 . . . . 320 GLN CB . 26750 1 920 . 1 1 320 320 GLN N N 15 115.9 0.1 . 1 . . . . 320 GLN N . 26750 1 921 . 1 1 320 320 GLN NE2 N 15 108.5 0.1 . 1 . . . . 320 GLN NE2 . 26750 1 922 . 1 1 321 321 PHE H H 1 7.93 0.05 . 1 . . . . 321 PHE H . 26750 1 923 . 1 1 321 321 PHE CA C 13 57.9 0.2 . 1 . . . . 321 PHE CA . 26750 1 924 . 1 1 321 321 PHE CB C 13 38.7 0.2 . 1 . . . . 321 PHE CB . 26750 1 925 . 1 1 321 321 PHE N N 15 119.3 0.1 . 1 . . . . 321 PHE N . 26750 1 926 . 1 1 322 322 PRO CA C 13 62.3 0.2 . 1 . . . . 322 PRO CA . 26750 1 927 . 1 1 322 322 PRO CB C 13 30.8 0.2 . 1 . . . . 322 PRO CB . 26750 1 928 . 1 1 323 323 ASP H H 1 8.95 0.05 . 1 . . . . 323 ASP H . 26750 1 929 . 1 1 323 323 ASP CA C 13 54.1 0.2 . 1 . . . . 323 ASP CA . 26750 1 930 . 1 1 323 323 ASP CB C 13 38.5 0.2 . 1 . . . . 323 ASP CB . 26750 1 931 . 1 1 323 323 ASP N N 15 125.7 0.1 . 1 . . . . 323 ASP N . 26750 1 932 . 1 1 324 324 ALA H H 1 7.74 0.05 . 1 . . . . 324 ALA H . 26750 1 933 . 1 1 324 324 ALA CA C 13 54.9 0.2 . 1 . . . . 324 ALA CA . 26750 1 934 . 1 1 324 324 ALA CB C 13 18.8 0.2 . 1 . . . . 324 ALA CB . 26750 1 935 . 1 1 324 324 ALA N N 15 120.4 0.1 . 1 . . . . 324 ALA N . 26750 1 936 . 1 1 325 325 ASP H H 1 8.78 0.05 . 1 . . . . 325 ASP H . 26750 1 937 . 1 1 325 325 ASP CA C 13 54.6 0.2 . 1 . . . . 325 ASP CA . 26750 1 938 . 1 1 325 325 ASP CB C 13 39.7 0.2 . 1 . . . . 325 ASP CB . 26750 1 939 . 1 1 325 325 ASP N N 15 115.0 0.1 . 1 . . . . 325 ASP N . 26750 1 940 . 1 1 326 326 ARG H H 1 8.18 0.05 . 1 . . . . 326 ARG H . 26750 1 941 . 1 1 326 326 ARG CA C 13 55.3 0.2 . 1 . . . . 326 ARG CA . 26750 1 942 . 1 1 326 326 ARG CB C 13 30.7 0.2 . 1 . . . . 326 ARG CB . 26750 1 943 . 1 1 326 326 ARG N N 15 126.3 0.1 . 1 . . . . 326 ARG N . 26750 1 944 . 1 1 327 327 ILE H H 1 7.94 0.05 . 1 . . . . 327 ILE H . 26750 1 945 . 1 1 327 327 ILE CA C 13 60.7 0.2 . 1 . . . . 327 ILE CA . 26750 1 946 . 1 1 327 327 ILE CB C 13 35.9 0.2 . 1 . . . . 327 ILE CB . 26750 1 947 . 1 1 327 327 ILE N N 15 125.0 0.1 . 1 . . . . 327 ILE N . 26750 1 948 . 1 1 328 328 ASP H H 1 10.73 0.05 . 1 . . . . 328 ASP H . 26750 1 949 . 1 1 328 328 ASP CA C 13 51.1 0.2 . 1 . . . . 328 ASP CA . 26750 1 950 . 1 1 328 328 ASP CB C 13 40.6 0.2 . 1 . . . . 328 ASP CB . 26750 1 951 . 1 1 328 328 ASP N N 15 132.8 0.1 . 1 . . . . 328 ASP N . 26750 1 952 . 1 1 329 329 VAL H H 1 8.62 0.05 . 1 . . . . 329 VAL H . 26750 1 953 . 1 1 329 329 VAL CA C 13 64.4 0.2 . 1 . . . . 329 VAL CA . 26750 1 954 . 1 1 329 329 VAL CB C 13 29.9 0.2 . 1 . . . . 329 VAL CB . 26750 1 955 . 1 1 329 329 VAL N N 15 117.8 0.1 . 1 . . . . 329 VAL N . 26750 1 956 . 1 1 330 330 ASP H H 1 7.74 0.05 . 1 . . . . 330 ASP H . 26750 1 957 . 1 1 330 330 ASP CA C 13 52.6 0.2 . 1 . . . . 330 ASP CA . 26750 1 958 . 1 1 330 330 ASP CB C 13 41.5 0.2 . 1 . . . . 330 ASP CB . 26750 1 959 . 1 1 330 330 ASP N N 15 118.2 0.1 . 1 . . . . 330 ASP N . 26750 1 960 . 1 1 331 331 ARG H H 1 7.39 0.05 . 1 . . . . 331 ARG H . 26750 1 961 . 1 1 331 331 ARG CA C 13 58.3 0.2 . 1 . . . . 331 ARG CA . 26750 1 962 . 1 1 331 331 ARG CB C 13 29.5 0.2 . 1 . . . . 331 ARG CB . 26750 1 963 . 1 1 331 331 ARG N N 15 122.6 0.1 . 1 . . . . 331 ARG N . 26750 1 964 . 1 1 332 332 THR H H 1 8.22 0.05 . 1 . . . . 332 THR H . 26750 1 965 . 1 1 332 332 THR CA C 13 58.9 0.2 . 1 . . . . 332 THR CA . 26750 1 966 . 1 1 332 332 THR CB C 13 71.1 0.2 . 1 . . . . 332 THR CB . 26750 1 967 . 1 1 332 332 THR N N 15 122.8 0.1 . 1 . . . . 332 THR N . 26750 1 968 . 1 1 336 336 HIS CA C 13 58.5 0.2 . 1 . . . . 336 HIS CA . 26750 1 969 . 1 1 337 337 LEU H H 1 6.79 0.05 . 1 . . . . 337 LEU H . 26750 1 970 . 1 1 337 337 LEU CA C 13 57.3 0.2 . 1 . . . . 337 LEU CA . 26750 1 971 . 1 1 337 337 LEU CB C 13 41.5 0.2 . 1 . . . . 337 LEU CB . 26750 1 972 . 1 1 337 337 LEU N N 15 117.6 0.1 . 1 . . . . 337 LEU N . 26750 1 973 . 1 1 338 338 GLY H H 1 8.99 0.05 . 1 . . . . 338 GLY H . 26750 1 974 . 1 1 338 338 GLY CA C 13 43.6 0.2 . 1 . . . . 338 GLY CA . 26750 1 975 . 1 1 338 338 GLY N N 15 103.7 0.1 . 1 . . . . 338 GLY N . 26750 1 976 . 1 1 339 339 PHE H H 1 7.25 0.05 . 1 . . . . 339 PHE H . 26750 1 977 . 1 1 339 339 PHE CA C 13 66.5 0.2 . 1 . . . . 339 PHE CA . 26750 1 978 . 1 1 339 339 PHE N N 15 123.3 0.1 . 1 . . . . 339 PHE N . 26750 1 979 . 1 1 340 340 GLY H H 1 7.96 0.05 . 1 . . . . 340 GLY H . 26750 1 980 . 1 1 340 340 GLY CA C 13 43.7 0.2 . 1 . . . . 340 GLY CA . 26750 1 981 . 1 1 340 340 GLY N N 15 107.1 0.1 . 1 . . . . 340 GLY N . 26750 1 982 . 1 1 341 341 HIS H H 1 8.98 0.05 . 1 . . . . 341 HIS H . 26750 1 983 . 1 1 341 341 HIS CA C 13 56.8 0.2 . 1 . . . . 341 HIS CA . 26750 1 984 . 1 1 341 341 HIS N N 15 118.2 0.1 . 1 . . . . 341 HIS N . 26750 1 985 . 1 1 342 342 GLY H H 1 7.42 0.05 . 1 . . . . 342 GLY H . 26750 1 986 . 1 1 342 342 GLY CA C 13 43.9 0.2 . 1 . . . . 342 GLY CA . 26750 1 987 . 1 1 342 342 GLY N N 15 113.1 0.1 . 1 . . . . 342 GLY N . 26750 1 988 . 1 1 343 343 VAL H H 1 8.91 0.05 . 1 . . . . 343 VAL H . 26750 1 989 . 1 1 343 343 VAL CA C 13 56.8 0.2 . 1 . . . . 343 VAL CA . 26750 1 990 . 1 1 343 343 VAL N N 15 118.2 0.1 . 1 . . . . 343 VAL N . 26750 1 991 . 1 1 346 346 CYS CA C 13 59.9 0.2 . 1 . . . . 346 CYS CA . 26750 1 992 . 1 1 347 347 LEU H H 1 2.69 0.05 . 1 . . . . 347 LEU H . 26750 1 993 . 1 1 347 347 LEU CA C 13 54.3 0.2 . 1 . . . . 347 LEU CA . 26750 1 994 . 1 1 347 347 LEU N N 15 127.8 0.1 . 1 . . . . 347 LEU N . 26750 1 995 . 1 1 348 348 GLY H H 1 6.32 0.05 . 1 . . . . 348 GLY H . 26750 1 996 . 1 1 348 348 GLY N N 15 119.8 0.1 . 1 . . . . 348 GLY N . 26750 1 997 . 1 1 349 349 ALA H H 1 8.59 0.05 . 1 . . . . 349 ALA H . 26750 1 998 . 1 1 349 349 ALA N N 15 127.4 0.1 . 1 . . . . 349 ALA N . 26750 1 999 . 1 1 350 350 PRO CA C 13 61.1 0.2 . 1 . . . . 350 PRO CA . 26750 1 1000 . 1 1 351 351 LEU H H 1 8.94 0.05 . 1 . . . . 351 LEU H . 26750 1 1001 . 1 1 351 351 LEU CA C 13 55.5 0.2 . 1 . . . . 351 LEU CA . 26750 1 1002 . 1 1 351 351 LEU CB C 13 42.4 0.2 . 1 . . . . 351 LEU CB . 26750 1 1003 . 1 1 351 351 LEU N N 15 121.7 0.1 . 1 . . . . 351 LEU N . 26750 1 1004 . 1 1 352 352 ALA H H 1 7.86 0.05 . 1 . . . . 352 ALA H . 26750 1 1005 . 1 1 352 352 ALA CA C 13 52.6 0.2 . 1 . . . . 352 ALA CA . 26750 1 1006 . 1 1 352 352 ALA CB C 13 17.7 0.2 . 1 . . . . 352 ALA CB . 26750 1 1007 . 1 1 352 352 ALA N N 15 123.1 0.1 . 1 . . . . 352 ALA N . 26750 1 1008 . 1 1 358 358 VAL H H 1 8.24 0.05 . 1 . . . . 358 VAL H . 26750 1 1009 . 1 1 358 358 VAL CA C 13 56.3 0.2 . 1 . . . . 358 VAL CA . 26750 1 1010 . 1 1 358 358 VAL CB C 13 31.9 0.2 . 1 . . . . 358 VAL CB . 26750 1 1011 . 1 1 358 358 VAL N N 15 121.8 0.1 . 1 . . . . 358 VAL N . 26750 1 1012 . 1 1 359 359 ALA H H 1 8.14 0.05 . 1 . . . . 359 ALA H . 26750 1 1013 . 1 1 359 359 ALA CA C 13 52.1 0.2 . 1 . . . . 359 ALA CA . 26750 1 1014 . 1 1 359 359 ALA CB C 13 18.3 0.2 . 1 . . . . 359 ALA CB . 26750 1 1015 . 1 1 359 359 ALA N N 15 125.1 0.1 . 1 . . . . 359 ALA N . 26750 1 1016 . 1 1 360 360 LEU H H 1 8.07 0.05 . 1 . . . . 360 LEU H . 26750 1 1017 . 1 1 360 360 LEU CA C 13 54.6 0.2 . 1 . . . . 360 LEU CA . 26750 1 1018 . 1 1 360 360 LEU CB C 13 41.4 0.2 . 1 . . . . 360 LEU CB . 26750 1 1019 . 1 1 360 360 LEU N N 15 123.7 0.1 . 1 . . . . 360 LEU N . 26750 1 1020 . 1 1 361 361 GLU CA C 13 55.5 0.2 . 1 . . . . 361 GLU CA . 26750 1 1021 . 1 1 362 362 VAL H H 1 7.94 0.05 . 1 . . . . 362 VAL H . 26750 1 1022 . 1 1 362 362 VAL CA C 13 59.2 0.2 . 1 . . . . 362 VAL CA . 26750 1 1023 . 1 1 362 362 VAL CB C 13 29.6 0.2 . 1 . . . . 362 VAL CB . 26750 1 1024 . 1 1 362 362 VAL N N 15 117.0 0.1 . 1 . . . . 362 VAL N . 26750 1 1025 . 1 1 363 363 LEU H H 1 8.02 0.05 . 1 . . . . 363 LEU H . 26750 1 1026 . 1 1 363 363 LEU CB C 13 39.9 0.2 . 1 . . . . 363 LEU CB . 26750 1 1027 . 1 1 363 363 LEU N N 15 119.3 0.1 . 1 . . . . 363 LEU N . 26750 1 1028 . 1 1 364 364 LEU H H 1 7.75 0.05 . 1 . . . . 364 LEU H . 26750 1 1029 . 1 1 364 364 LEU CA C 13 56.8 0.2 . 1 . . . . 364 LEU CA . 26750 1 1030 . 1 1 364 364 LEU CB C 13 39.7 0.2 . 1 . . . . 364 LEU CB . 26750 1 1031 . 1 1 364 364 LEU N N 15 114.4 0.1 . 1 . . . . 364 LEU N . 26750 1 1032 . 1 1 365 365 GLN H H 1 7.56 0.05 . 1 . . . . 365 GLN H . 26750 1 1033 . 1 1 365 365 GLN CA C 13 57.9 0.2 . 1 . . . . 365 GLN CA . 26750 1 1034 . 1 1 365 365 GLN CB C 13 28.9 0.2 . 1 . . . . 365 GLN CB . 26750 1 1035 . 1 1 365 365 GLN N N 15 115.9 0.1 . 1 . . . . 365 GLN N . 26750 1 1036 . 1 1 366 366 ARG H H 1 8.20 0.05 . 1 . . . . 366 ARG H . 26750 1 1037 . 1 1 366 366 ARG CA C 13 54.9 0.2 . 1 . . . . 366 ARG CA . 26750 1 1038 . 1 1 366 366 ARG CB C 13 29.8 0.2 . 1 . . . . 366 ARG CB . 26750 1 1039 . 1 1 366 366 ARG N N 15 114.7 0.1 . 1 . . . . 366 ARG N . 26750 1 1040 . 1 1 367 367 LEU H H 1 8.34 0.05 . 1 . . . . 367 LEU H . 26750 1 1041 . 1 1 367 367 LEU CA C 13 51.2 0.2 . 1 . . . . 367 LEU CA . 26750 1 1042 . 1 1 367 367 LEU CB C 13 41.1 0.2 . 1 . . . . 367 LEU CB . 26750 1 1043 . 1 1 367 367 LEU N N 15 119.2 0.1 . 1 . . . . 367 LEU N . 26750 1 1044 . 1 1 368 368 PRO CA C 13 65.0 0.2 . 1 . . . . 368 PRO CA . 26750 1 1045 . 1 1 368 368 PRO CB C 13 30.4 0.2 . 1 . . . . 368 PRO CB . 26750 1 1046 . 1 1 369 369 GLY H H 1 8.59 0.05 . 1 . . . . 369 GLY H . 26750 1 1047 . 1 1 369 369 GLY CA C 13 44.2 0.2 . 1 . . . . 369 GLY CA . 26750 1 1048 . 1 1 369 369 GLY N N 15 107.3 0.1 . 1 . . . . 369 GLY N . 26750 1 1049 . 1 1 370 370 ILE H H 1 7.76 0.05 . 1 . . . . 370 ILE H . 26750 1 1050 . 1 1 370 370 ILE CA C 13 61.5 0.2 . 1 . . . . 370 ILE CA . 26750 1 1051 . 1 1 370 370 ILE CB C 13 37.3 0.2 . 1 . . . . 370 ILE CB . 26750 1 1052 . 1 1 370 370 ILE N N 15 122.6 0.1 . 1 . . . . 370 ILE N . 26750 1 1053 . 1 1 371 371 ARG H H 1 9.07 0.05 . 1 . . . . 371 ARG H . 26750 1 1054 . 1 1 371 371 ARG CA C 13 54.6 0.2 . 1 . . . . 371 ARG CA . 26750 1 1055 . 1 1 371 371 ARG CB C 13 31.1 0.2 . 1 . . . . 371 ARG CB . 26750 1 1056 . 1 1 371 371 ARG N N 15 123.9 0.1 . 1 . . . . 371 ARG N . 26750 1 1057 . 1 1 372 372 LEU H H 1 8.52 0.05 . 1 . . . . 372 LEU H . 26750 1 1058 . 1 1 372 372 LEU CA C 13 55.7 0.2 . 1 . . . . 372 LEU CA . 26750 1 1059 . 1 1 372 372 LEU CB C 13 42.0 0.2 . 1 . . . . 372 LEU CB . 26750 1 1060 . 1 1 372 372 LEU N N 15 120.0 0.1 . 1 . . . . 372 LEU N . 26750 1 1061 . 1 1 373 373 GLY H H 1 9.50 0.05 . 1 . . . . 373 GLY H . 26750 1 1062 . 1 1 373 373 GLY CA C 13 44.6 0.2 . 1 . . . . 373 GLY CA . 26750 1 1063 . 1 1 373 373 GLY N N 15 108.9 0.1 . 1 . . . . 373 GLY N . 26750 1 1064 . 1 1 374 374 ILE H H 1 7.06 0.05 . 1 . . . . 374 ILE H . 26750 1 1065 . 1 1 374 374 ILE CA C 13 57.6 0.2 . 1 . . . . 374 ILE CA . 26750 1 1066 . 1 1 374 374 ILE CB C 13 39.2 0.2 . 1 . . . . 374 ILE CB . 26750 1 1067 . 1 1 374 374 ILE N N 15 113.3 0.1 . 1 . . . . 374 ILE N . 26750 1 1068 . 1 1 375 375 PRO CA C 13 62.3 0.2 . 1 . . . . 375 PRO CA . 26750 1 1069 . 1 1 375 375 PRO CB C 13 31.6 0.2 . 1 . . . . 375 PRO CB . 26750 1 1070 . 1 1 376 376 GLU H H 1 9.02 0.05 . 1 . . . . 376 GLU H . 26750 1 1071 . 1 1 376 376 GLU CA C 13 59.7 0.2 . 1 . . . . 376 GLU CA . 26750 1 1072 . 1 1 376 376 GLU CB C 13 28.7 0.2 . 1 . . . . 376 GLU CB . 26750 1 1073 . 1 1 376 376 GLU N N 15 124.4 0.1 . 1 . . . . 376 GLU N . 26750 1 1074 . 1 1 377 377 THR H H 1 7.56 0.05 . 1 . . . . 377 THR H . 26750 1 1075 . 1 1 377 377 THR CA C 13 62.7 0.2 . 1 . . . . 377 THR CA . 26750 1 1076 . 1 1 377 377 THR CB C 13 68.3 0.2 . 1 . . . . 377 THR CB . 26750 1 1077 . 1 1 377 377 THR N N 15 107.3 0.1 . 1 . . . . 377 THR N . 26750 1 1078 . 1 1 378 378 GLN H H 1 7.87 0.05 . 1 . . . . 378 GLN H . 26750 1 1079 . 1 1 378 378 GLN CA C 13 54.7 0.2 . 1 . . . . 378 GLN CA . 26750 1 1080 . 1 1 378 378 GLN CB C 13 28.5 0.2 . 1 . . . . 378 GLN CB . 26750 1 1081 . 1 1 378 378 GLN N N 15 119.2 0.1 . 1 . . . . 378 GLN N . 26750 1 1082 . 1 1 379 379 LEU H H 1 7.20 0.05 . 1 . . . . 379 LEU H . 26750 1 1083 . 1 1 379 379 LEU CA C 13 55.1 0.2 . 1 . . . . 379 LEU CA . 26750 1 1084 . 1 1 379 379 LEU CB C 13 42.0 0.2 . 1 . . . . 379 LEU CB . 26750 1 1085 . 1 1 379 379 LEU N N 15 121.1 0.1 . 1 . . . . 379 LEU N . 26750 1 1086 . 1 1 380 380 ARG H H 1 9.16 0.05 . 1 . . . . 380 ARG H . 26750 1 1087 . 1 1 380 380 ARG CA C 13 54.0 0.2 . 1 . . . . 380 ARG CA . 26750 1 1088 . 1 1 380 380 ARG CB C 13 30.7 0.2 . 1 . . . . 380 ARG CB . 26750 1 1089 . 1 1 380 380 ARG N N 15 123.3 0.1 . 1 . . . . 380 ARG N . 26750 1 1090 . 1 1 381 381 TRP H H 1 8.94 0.05 . 1 . . . . 381 TRP H . 26750 1 1091 . 1 1 381 381 TRP CA C 13 56.5 0.2 . 1 . . . . 381 TRP CA . 26750 1 1092 . 1 1 381 381 TRP CB C 13 30.1 0.2 . 1 . . . . 381 TRP CB . 26750 1 1093 . 1 1 381 381 TRP N N 15 124.8 0.1 . 1 . . . . 381 TRP N . 26750 1 1094 . 1 1 382 382 SER H H 1 8.73 0.05 . 1 . . . . 382 SER H . 26750 1 1095 . 1 1 382 382 SER CA C 13 58.3 0.2 . 1 . . . . 382 SER CA . 26750 1 1096 . 1 1 382 382 SER CB C 13 63.3 0.2 . 1 . . . . 382 SER CB . 26750 1 1097 . 1 1 382 382 SER N N 15 114.1 0.1 . 1 . . . . 382 SER N . 26750 1 1098 . 1 1 383 383 GLU H H 1 9.56 0.05 . 1 . . . . 383 GLU H . 26750 1 1099 . 1 1 383 383 GLU CA C 13 54.6 0.2 . 1 . . . . 383 GLU CA . 26750 1 1100 . 1 1 383 383 GLU CB C 13 28.3 0.2 . 1 . . . . 383 GLU CB . 26750 1 1101 . 1 1 383 383 GLU N N 15 128.7 0.1 . 1 . . . . 383 GLU N . 26750 1 1102 . 1 1 384 384 GLY H H 1 8.13 0.05 . 1 . . . . 384 GLY H . 26750 1 1103 . 1 1 384 384 GLY CA C 13 47.5 0.2 . 1 . . . . 384 GLY CA . 26750 1 1104 . 1 1 384 384 GLY N N 15 108.6 0.1 . 1 . . . . 384 GLY N . 26750 1 1105 . 1 1 385 385 MET H H 1 8.63 0.05 . 1 . . . . 385 MET H . 26750 1 1106 . 1 1 385 385 MET CA C 13 55.8 0.2 . 1 . . . . 385 MET CA . 26750 1 1107 . 1 1 385 385 MET CB C 13 26.7 0.2 . 1 . . . . 385 MET CB . 26750 1 1108 . 1 1 385 385 MET N N 15 106.9 0.1 . 1 . . . . 385 MET N . 26750 1 1109 . 1 1 388 388 ARG CA C 13 54.9 0.2 . 1 . . . . 388 ARG CA . 26750 1 1110 . 1 1 389 389 GLY H H 1 8.87 0.05 . 1 . . . . 389 GLY H . 26750 1 1111 . 1 1 389 389 GLY CA C 13 46.4 0.2 . 1 . . . . 389 GLY CA . 26750 1 1112 . 1 1 389 389 GLY N N 15 110.4 0.1 . 1 . . . . 389 GLY N . 26750 1 1113 . 1 1 390 390 PRO CA C 13 60.8 0.2 . 1 . . . . 390 PRO CA . 26750 1 1114 . 1 1 390 390 PRO CB C 13 30.3 0.2 . 1 . . . . 390 PRO CB . 26750 1 1115 . 1 1 391 391 LEU H H 1 8.85 0.05 . 1 . . . . 391 LEU H . 26750 1 1116 . 1 1 391 391 LEU CA C 13 55.6 0.2 . 1 . . . . 391 LEU CA . 26750 1 1117 . 1 1 391 391 LEU CB C 13 42.2 0.2 . 1 . . . . 391 LEU CB . 26750 1 1118 . 1 1 391 391 LEU N N 15 120.8 0.1 . 1 . . . . 391 LEU N . 26750 1 1119 . 1 1 392 392 GLU H H 1 6.90 0.05 . 1 . . . . 392 GLU H . 26750 1 1120 . 1 1 392 392 GLU CA C 13 54.0 0.2 . 1 . . . . 392 GLU CA . 26750 1 1121 . 1 1 392 392 GLU CB C 13 32.4 0.2 . 1 . . . . 392 GLU CB . 26750 1 1122 . 1 1 392 392 GLU N N 15 113.4 0.1 . 1 . . . . 392 GLU N . 26750 1 1123 . 1 1 394 394 PRO CA C 13 61.7 0.2 . 1 . . . . 394 PRO CA . 26750 1 1124 . 1 1 395 395 VAL H H 1 9.59 0.05 . 1 . . . . 395 VAL H . 26750 1 1125 . 1 1 395 395 VAL CA C 13 59.2 0.2 . 1 . . . . 395 VAL CA . 26750 1 1126 . 1 1 395 395 VAL CB C 13 35.2 0.2 . 1 . . . . 395 VAL CB . 26750 1 1127 . 1 1 395 395 VAL N N 15 121.6 0.1 . 1 . . . . 395 VAL N . 26750 1 1128 . 1 1 396 396 VAL H H 1 8.57 0.05 . 1 . . . . 396 VAL H . 26750 1 1129 . 1 1 396 396 VAL CA C 13 58.5 0.2 . 1 . . . . 396 VAL CA . 26750 1 1130 . 1 1 396 396 VAL CB C 13 33.1 0.2 . 1 . . . . 396 VAL CB . 26750 1 1131 . 1 1 396 396 VAL N N 15 112.8 0.1 . 1 . . . . 396 VAL N . 26750 1 1132 . 1 1 397 397 TRP H H 1 7.25 0.05 . 1 . . . . 397 TRP H . 26750 1 1133 . 1 1 397 397 TRP CA C 13 59.3 0.2 . 1 . . . . 397 TRP CA . 26750 1 1134 . 1 1 397 397 TRP CB C 13 27.4 0.2 . 1 . . . . 397 TRP CB . 26750 1 1135 . 1 1 397 397 TRP N N 15 120.4 0.1 . 1 . . . . 397 TRP N . 26750 1 stop_ save_