data_50749 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50749 _Entry.Title ; Ligand-induced structural transition combined with paramagnetic ions facilitate unambiguous NMR assignments of methyl groups in crowded spectra ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-08 _Entry.Accession_date 2021-02-08 _Entry.Last_release_date 2021-03-01 _Entry.Original_release_date 2021-03-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Complete assignment of the 13C,1H-HMQC-spectrum of MILVAT-labelled UDP-Glucose pyrophosphorylase from Leishmania major using methyl-NOESY experiments, paramagnetic NMR and directed mutagenesis. ; _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 Lars Muehlberg . . . . 50749 2 Tuncay Alarcin . . . . 50749 3 Thorben Maass . . . . 50749 4 Richard Kuechler . . . . 50749 5 Alvaro Mallagaray . . . . 50749 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50749 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 199 50749 '1H chemical shifts' 597 50749 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 2 . . 2022-08-25 2021-03-01 update BMRB 'update entry citation' 50749 1 . . 2022-04-15 2021-03-01 original author 'original release' 50749 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2OEF 'Apo structure of UDP-Glucose Pyrophosphorylase from Leishmania major' 50749 PDB 4M28 'UDP-Glucose Pyrophosphorylase from Leishmania major in complex with UTP analog dUpCpp' 50749 PDB 4M2A 'UDP-Glucose Pyrophosphorylase from Leishmania major in complex with UDP-glucose' 50749 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50749 _Citation.ID 1 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35397749 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Ligand-induced structural transitions combined with paramagnetic ions facilitate unambiguous NMR assignments of methyl groups in large proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 76 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 59 _Citation.Page_last 74 _Citation.Year 2022 _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 Lars Muhlberg L. . . . 50749 1 2 Tuncay Alarcin T. . . . 50749 1 3 Thorben Maass T. . . . 50749 1 4 Robert Creutznacher R. . . . 50749 1 5 Richard Kuchler R. . . . 50749 1 6 Alvaro Mallagaray A. . . . 50749 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50749 _Assembly.ID 1 _Assembly.Name 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP), monomeric' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 60400 _Assembly.Enzyme_commission_number '2.7.7.9, 2.7.7.64' _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 LmUGP 1 $entity_1 . . yes . yes no . . . 50749 1 2 UTP 2 $entity_UTP . . no . yes yes . . . 50749 1 3 MG 3 $entity_MG . . no . yes yes . . . 50749 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 2OEF . . X-ray 2.40 'Apo form' . 50749 1 yes PDB 4M2A . . X-ray 1.66 'post-reactive state' . 50749 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; The enzyme LmUGP catalyzes the reaction of uridine-5'-triphosphate (UTP) and glucose-1-phosphate (Glc-1P) into uridine-5'-diphosphate-glucose (UDP-glucose) and pyrophosphate (PPi). The reaction is reversible and requires the presence of magnesium. UDP-glucose can be then further converted into UDP-galactose by the enzyme UDP-glucose 4-epimerase, allowing its transport into the Golgi apparatus and the continuation of the glycosidic synthesis. Depletion of UDP-glucose and UDP-galactose pools results in parasite growth arrest and cell death in vitro. ; 50749 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50749 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MENDMKSLSAAAQACVKKMR DAKVNEACIRTFIAQHVMVS KGETGSIPDSAIMPVDSLDA LDSLTIECDNAVLQSTVVLK LNGGLGTGMGLCDAKTLLEV KDGKTFLDFTALQVQYLRQH CSEHLRFMLMDSFNTSASTK SFLKARYPWLYQVFDSEVEL MQNQVPKILQDTLEPAAWAE NPAYEWAPPGHGDIYTALYG SGKLQELVEQGYRYMFVSNG DNLGATIDKRVLAYMEKEKI DFLMEVCRRTESDKKGGHLA RQTVYVKGKDGQPDAEKRVL LLRESAQCPKADMESFQDIN KYSFFNTNNLWIRLPVLLET MQEHGGTLPLPVIRNEKTVD SSNSASPKVYQLETAMGAAI AMFESASAIVVPRSRFAPVK TCADLLALRSDAYVVTDDFR LVLDDRCHGHPPVVDLDSAH YKMMNGFEKLVQHGVPSLVE CKRVTVKGLVQFGAGNVLTG TVTIENTDSASAFVIPDGAK LNDTTASPQQSTNKMRPLEH HHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 505 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; The enzyme LmUGP catalyzes the reaction of uridine-5'-triphosphate (UTP) and glucose-1-phosphate (Glc-1P) into uridine-5'-diphosphate-glucose (UDP-glucose) and pyrophosphate (PPi). The reaction is reversible and requires the presence of magnesium. UDP-glucose can be then further converted into UDP-galactose by the enzyme UDP-glucose 4-epimerase, allowing its transport into the Golgi apparatus and the continuation of the glycosidic synthesis. Depletion of UDP-glucose and UDP-galactose pools results in parasite growth arrest and cell death in vitro. ; 50749 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 . MET . 50749 1 2 . GLU . 50749 1 3 . ASN . 50749 1 4 . ASP . 50749 1 5 . MET . 50749 1 6 . LYS . 50749 1 7 . SER . 50749 1 8 . LEU . 50749 1 9 . SER . 50749 1 10 . ALA . 50749 1 11 . ALA . 50749 1 12 . ALA . 50749 1 13 . GLN . 50749 1 14 . ALA . 50749 1 15 . CYS . 50749 1 16 . VAL . 50749 1 17 . LYS . 50749 1 18 . LYS . 50749 1 19 . MET . 50749 1 20 . ARG . 50749 1 21 . ASP . 50749 1 22 . ALA . 50749 1 23 . LYS . 50749 1 24 . VAL . 50749 1 25 . ASN . 50749 1 26 . GLU . 50749 1 27 . ALA . 50749 1 28 . CYS . 50749 1 29 . ILE . 50749 1 30 . ARG . 50749 1 31 . THR . 50749 1 32 . PHE . 50749 1 33 . ILE . 50749 1 34 . ALA . 50749 1 35 . GLN . 50749 1 36 . HIS . 50749 1 37 . VAL . 50749 1 38 . MET . 50749 1 39 . VAL . 50749 1 40 . SER . 50749 1 41 . LYS . 50749 1 42 . GLY . 50749 1 43 . GLU . 50749 1 44 . THR . 50749 1 45 . GLY . 50749 1 46 . SER . 50749 1 47 . ILE . 50749 1 48 . PRO . 50749 1 49 . ASP . 50749 1 50 . SER . 50749 1 51 . ALA . 50749 1 52 . ILE . 50749 1 53 . MET . 50749 1 54 . PRO . 50749 1 55 . VAL . 50749 1 56 . ASP . 50749 1 57 . SER . 50749 1 58 . LEU . 50749 1 59 . ASP . 50749 1 60 . ALA . 50749 1 61 . LEU . 50749 1 62 . ASP . 50749 1 63 . SER . 50749 1 64 . LEU . 50749 1 65 . THR . 50749 1 66 . ILE . 50749 1 67 . GLU . 50749 1 68 . CYS . 50749 1 69 . ASP . 50749 1 70 . ASN . 50749 1 71 . ALA . 50749 1 72 . VAL . 50749 1 73 . LEU . 50749 1 74 . GLN . 50749 1 75 . SER . 50749 1 76 . THR . 50749 1 77 . VAL . 50749 1 78 . VAL . 50749 1 79 . LEU . 50749 1 80 . LYS . 50749 1 81 . LEU . 50749 1 82 . ASN . 50749 1 83 . GLY . 50749 1 84 . GLY . 50749 1 85 . LEU . 50749 1 86 . GLY . 50749 1 87 . THR . 50749 1 88 . GLY . 50749 1 89 . MET . 50749 1 90 . GLY . 50749 1 91 . LEU . 50749 1 92 . CYS . 50749 1 93 . ASP . 50749 1 94 . ALA . 50749 1 95 . LYS . 50749 1 96 . THR . 50749 1 97 . LEU . 50749 1 98 . LEU . 50749 1 99 . GLU . 50749 1 100 . VAL . 50749 1 101 . LYS . 50749 1 102 . ASP . 50749 1 103 . GLY . 50749 1 104 . LYS . 50749 1 105 . THR . 50749 1 106 . PHE . 50749 1 107 . LEU . 50749 1 108 . ASP . 50749 1 109 . PHE . 50749 1 110 . THR . 50749 1 111 . ALA . 50749 1 112 . LEU . 50749 1 113 . GLN . 50749 1 114 . VAL . 50749 1 115 . GLN . 50749 1 116 . TYR . 50749 1 117 . LEU . 50749 1 118 . ARG . 50749 1 119 . GLN . 50749 1 120 . HIS . 50749 1 121 . CYS . 50749 1 122 . SER . 50749 1 123 . GLU . 50749 1 124 . HIS . 50749 1 125 . LEU . 50749 1 126 . ARG . 50749 1 127 . PHE . 50749 1 128 . MET . 50749 1 129 . LEU . 50749 1 130 . MET . 50749 1 131 . ASP . 50749 1 132 . SER . 50749 1 133 . PHE . 50749 1 134 . ASN . 50749 1 135 . THR . 50749 1 136 . SER . 50749 1 137 . ALA . 50749 1 138 . SER . 50749 1 139 . THR . 50749 1 140 . LYS . 50749 1 141 . SER . 50749 1 142 . PHE . 50749 1 143 . LEU . 50749 1 144 . LYS . 50749 1 145 . ALA . 50749 1 146 . ARG . 50749 1 147 . TYR . 50749 1 148 . PRO . 50749 1 149 . TRP . 50749 1 150 . LEU . 50749 1 151 . TYR . 50749 1 152 . GLN . 50749 1 153 . VAL . 50749 1 154 . PHE . 50749 1 155 . ASP . 50749 1 156 . SER . 50749 1 157 . GLU . 50749 1 158 . VAL . 50749 1 159 . GLU . 50749 1 160 . LEU . 50749 1 161 . MET . 50749 1 162 . GLN . 50749 1 163 . ASN . 50749 1 164 . GLN . 50749 1 165 . VAL . 50749 1 166 . PRO . 50749 1 167 . LYS . 50749 1 168 . ILE . 50749 1 169 . LEU . 50749 1 170 . GLN . 50749 1 171 . ASP . 50749 1 172 . THR . 50749 1 173 . LEU . 50749 1 174 . GLU . 50749 1 175 . PRO . 50749 1 176 . ALA . 50749 1 177 . ALA . 50749 1 178 . TRP . 50749 1 179 . ALA . 50749 1 180 . GLU . 50749 1 181 . ASN . 50749 1 182 . PRO . 50749 1 183 . ALA . 50749 1 184 . TYR . 50749 1 185 . GLU . 50749 1 186 . TRP . 50749 1 187 . ALA . 50749 1 188 . PRO . 50749 1 189 . PRO . 50749 1 190 . GLY . 50749 1 191 . HIS . 50749 1 192 . GLY . 50749 1 193 . ASP . 50749 1 194 . ILE . 50749 1 195 . TYR . 50749 1 196 . THR . 50749 1 197 . ALA . 50749 1 198 . LEU . 50749 1 199 . TYR . 50749 1 200 . GLY . 50749 1 201 . SER . 50749 1 202 . GLY . 50749 1 203 . LYS . 50749 1 204 . LEU . 50749 1 205 . GLN . 50749 1 206 . GLU . 50749 1 207 . LEU . 50749 1 208 . VAL . 50749 1 209 . GLU . 50749 1 210 . GLN . 50749 1 211 . GLY . 50749 1 212 . TYR . 50749 1 213 . ARG . 50749 1 214 . TYR . 50749 1 215 . MET . 50749 1 216 . PHE . 50749 1 217 . VAL . 50749 1 218 . SER . 50749 1 219 . ASN . 50749 1 220 . GLY . 50749 1 221 . ASP . 50749 1 222 . ASN . 50749 1 223 . LEU . 50749 1 224 . GLY . 50749 1 225 . ALA . 50749 1 226 . THR . 50749 1 227 . ILE . 50749 1 228 . ASP . 50749 1 229 . LYS . 50749 1 230 . ARG . 50749 1 231 . VAL . 50749 1 232 . LEU . 50749 1 233 . ALA . 50749 1 234 . TYR . 50749 1 235 . MET . 50749 1 236 . GLU . 50749 1 237 . LYS . 50749 1 238 . GLU . 50749 1 239 . LYS . 50749 1 240 . ILE . 50749 1 241 . ASP . 50749 1 242 . PHE . 50749 1 243 . LEU . 50749 1 244 . MET . 50749 1 245 . GLU . 50749 1 246 . VAL . 50749 1 247 . CYS . 50749 1 248 . ARG . 50749 1 249 . ARG . 50749 1 250 . THR . 50749 1 251 . GLU . 50749 1 252 . SER . 50749 1 253 . ASP . 50749 1 254 . LYS . 50749 1 255 . LYS . 50749 1 256 . GLY . 50749 1 257 . GLY . 50749 1 258 . HIS . 50749 1 259 . LEU . 50749 1 260 . ALA . 50749 1 261 . ARG . 50749 1 262 . GLN . 50749 1 263 . THR . 50749 1 264 . VAL . 50749 1 265 . TYR . 50749 1 266 . VAL . 50749 1 267 . LYS . 50749 1 268 . GLY . 50749 1 269 . LYS . 50749 1 270 . ASP . 50749 1 271 . GLY . 50749 1 272 . GLN . 50749 1 273 . PRO . 50749 1 274 . ASP . 50749 1 275 . ALA . 50749 1 276 . GLU . 50749 1 277 . LYS . 50749 1 278 . ARG . 50749 1 279 . VAL . 50749 1 280 . LEU . 50749 1 281 . LEU . 50749 1 282 . LEU . 50749 1 283 . ARG . 50749 1 284 . GLU . 50749 1 285 . SER . 50749 1 286 . ALA . 50749 1 287 . GLN . 50749 1 288 . CYS . 50749 1 289 . PRO . 50749 1 290 . LYS . 50749 1 291 . ALA . 50749 1 292 . ASP . 50749 1 293 . MET . 50749 1 294 . GLU . 50749 1 295 . SER . 50749 1 296 . PHE . 50749 1 297 . GLN . 50749 1 298 . ASP . 50749 1 299 . ILE . 50749 1 300 . ASN . 50749 1 301 . LYS . 50749 1 302 . TYR . 50749 1 303 . SER . 50749 1 304 . PHE . 50749 1 305 . PHE . 50749 1 306 . ASN . 50749 1 307 . THR . 50749 1 308 . ASN . 50749 1 309 . ASN . 50749 1 310 . LEU . 50749 1 311 . TRP . 50749 1 312 . ILE . 50749 1 313 . ARG . 50749 1 314 . LEU . 50749 1 315 . PRO . 50749 1 316 . VAL . 50749 1 317 . LEU . 50749 1 318 . LEU . 50749 1 319 . GLU . 50749 1 320 . THR . 50749 1 321 . MET . 50749 1 322 . GLN . 50749 1 323 . GLU . 50749 1 324 . HIS . 50749 1 325 . GLY . 50749 1 326 . GLY . 50749 1 327 . THR . 50749 1 328 . LEU . 50749 1 329 . PRO . 50749 1 330 . LEU . 50749 1 331 . PRO . 50749 1 332 . VAL . 50749 1 333 . ILE . 50749 1 334 . ARG . 50749 1 335 . ASN . 50749 1 336 . GLU . 50749 1 337 . LYS . 50749 1 338 . THR . 50749 1 339 . VAL . 50749 1 340 . ASP . 50749 1 341 . SER . 50749 1 342 . SER . 50749 1 343 . ASN . 50749 1 344 . SER . 50749 1 345 . ALA . 50749 1 346 . SER . 50749 1 347 . PRO . 50749 1 348 . LYS . 50749 1 349 . VAL . 50749 1 350 . TYR . 50749 1 351 . GLN . 50749 1 352 . LEU . 50749 1 353 . GLU . 50749 1 354 . THR . 50749 1 355 . ALA . 50749 1 356 . MET . 50749 1 357 . GLY . 50749 1 358 . ALA . 50749 1 359 . ALA . 50749 1 360 . ILE . 50749 1 361 . ALA . 50749 1 362 . MET . 50749 1 363 . PHE . 50749 1 364 . GLU . 50749 1 365 . SER . 50749 1 366 . ALA . 50749 1 367 . SER . 50749 1 368 . ALA . 50749 1 369 . ILE . 50749 1 370 . VAL . 50749 1 371 . VAL . 50749 1 372 . PRO . 50749 1 373 . ARG . 50749 1 374 . SER . 50749 1 375 . ARG . 50749 1 376 . PHE . 50749 1 377 . ALA . 50749 1 378 . PRO . 50749 1 379 . VAL . 50749 1 380 . LYS . 50749 1 381 . THR . 50749 1 382 . CYS . 50749 1 383 . ALA . 50749 1 384 . ASP . 50749 1 385 . LEU . 50749 1 386 . LEU . 50749 1 387 . ALA . 50749 1 388 . LEU . 50749 1 389 . ARG . 50749 1 390 . SER . 50749 1 391 . ASP . 50749 1 392 . ALA . 50749 1 393 . TYR . 50749 1 394 . VAL . 50749 1 395 . VAL . 50749 1 396 . THR . 50749 1 397 . ASP . 50749 1 398 . ASP . 50749 1 399 . PHE . 50749 1 400 . ARG . 50749 1 401 . LEU . 50749 1 402 . VAL . 50749 1 403 . LEU . 50749 1 404 . ASP . 50749 1 405 . ASP . 50749 1 406 . ARG . 50749 1 407 . CYS . 50749 1 408 . HIS . 50749 1 409 . GLY . 50749 1 410 . HIS . 50749 1 411 . PRO . 50749 1 412 . PRO . 50749 1 413 . VAL . 50749 1 414 . VAL . 50749 1 415 . ASP . 50749 1 416 . LEU . 50749 1 417 . ASP . 50749 1 418 . SER . 50749 1 419 . ALA . 50749 1 420 . HIS . 50749 1 421 . TYR . 50749 1 422 . LYS . 50749 1 423 . MET . 50749 1 424 . MET . 50749 1 425 . ASN . 50749 1 426 . GLY . 50749 1 427 . PHE . 50749 1 428 . GLU . 50749 1 429 . LYS . 50749 1 430 . LEU . 50749 1 431 . VAL . 50749 1 432 . GLN . 50749 1 433 . HIS . 50749 1 434 . GLY . 50749 1 435 . VAL . 50749 1 436 . PRO . 50749 1 437 . SER . 50749 1 438 . LEU . 50749 1 439 . VAL . 50749 1 440 . GLU . 50749 1 441 . CYS . 50749 1 442 . LYS . 50749 1 443 . ARG . 50749 1 444 . VAL . 50749 1 445 . THR . 50749 1 446 . VAL . 50749 1 447 . LYS . 50749 1 448 . GLY . 50749 1 449 . LEU . 50749 1 450 . VAL . 50749 1 451 . GLN . 50749 1 452 . PHE . 50749 1 453 . GLY . 50749 1 454 . ALA . 50749 1 455 . GLY . 50749 1 456 . ASN . 50749 1 457 . VAL . 50749 1 458 . LEU . 50749 1 459 . THR . 50749 1 460 . GLY . 50749 1 461 . THR . 50749 1 462 . VAL . 50749 1 463 . THR . 50749 1 464 . ILE . 50749 1 465 . GLU . 50749 1 466 . ASN . 50749 1 467 . THR . 50749 1 468 . ASP . 50749 1 469 . SER . 50749 1 470 . ALA . 50749 1 471 . SER . 50749 1 472 . ALA . 50749 1 473 . PHE . 50749 1 474 . VAL . 50749 1 475 . ILE . 50749 1 476 . PRO . 50749 1 477 . ASP . 50749 1 478 . GLY . 50749 1 479 . ALA . 50749 1 480 . LYS . 50749 1 481 . LEU . 50749 1 482 . ASN . 50749 1 483 . ASP . 50749 1 484 . THR . 50749 1 485 . THR . 50749 1 486 . ALA . 50749 1 487 . SER . 50749 1 488 . PRO . 50749 1 489 . GLN . 50749 1 490 . GLN . 50749 1 491 . SER . 50749 1 492 . THR . 50749 1 493 . ASN . 50749 1 494 . LYS . 50749 1 495 . MET . 50749 1 496 . ARG . 50749 1 497 . PRO . 50749 1 498 . LEU . 50749 1 499 . GLU . 50749 1 500 . HIS . 50749 1 501 . HIS . 50749 1 502 . HIS . 50749 1 503 . HIS . 50749 1 504 . HIS . 50749 1 505 . HIS . 50749 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 50749 1 . GLU 2 2 50749 1 . ASN 3 3 50749 1 . ASP 4 4 50749 1 . MET 5 5 50749 1 . LYS 6 6 50749 1 . SER 7 7 50749 1 . LEU 8 8 50749 1 . SER 9 9 50749 1 . ALA 10 10 50749 1 . ALA 11 11 50749 1 . ALA 12 12 50749 1 . GLN 13 13 50749 1 . ALA 14 14 50749 1 . CYS 15 15 50749 1 . VAL 16 16 50749 1 . LYS 17 17 50749 1 . LYS 18 18 50749 1 . MET 19 19 50749 1 . ARG 20 20 50749 1 . ASP 21 21 50749 1 . ALA 22 22 50749 1 . LYS 23 23 50749 1 . VAL 24 24 50749 1 . ASN 25 25 50749 1 . GLU 26 26 50749 1 . ALA 27 27 50749 1 . CYS 28 28 50749 1 . ILE 29 29 50749 1 . ARG 30 30 50749 1 . THR 31 31 50749 1 . PHE 32 32 50749 1 . ILE 33 33 50749 1 . ALA 34 34 50749 1 . GLN 35 35 50749 1 . HIS 36 36 50749 1 . VAL 37 37 50749 1 . MET 38 38 50749 1 . VAL 39 39 50749 1 . SER 40 40 50749 1 . LYS 41 41 50749 1 . GLY 42 42 50749 1 . GLU 43 43 50749 1 . THR 44 44 50749 1 . GLY 45 45 50749 1 . SER 46 46 50749 1 . ILE 47 47 50749 1 . PRO 48 48 50749 1 . ASP 49 49 50749 1 . SER 50 50 50749 1 . ALA 51 51 50749 1 . ILE 52 52 50749 1 . MET 53 53 50749 1 . PRO 54 54 50749 1 . VAL 55 55 50749 1 . ASP 56 56 50749 1 . SER 57 57 50749 1 . LEU 58 58 50749 1 . ASP 59 59 50749 1 . ALA 60 60 50749 1 . LEU 61 61 50749 1 . ASP 62 62 50749 1 . SER 63 63 50749 1 . LEU 64 64 50749 1 . THR 65 65 50749 1 . ILE 66 66 50749 1 . GLU 67 67 50749 1 . CYS 68 68 50749 1 . ASP 69 69 50749 1 . ASN 70 70 50749 1 . ALA 71 71 50749 1 . VAL 72 72 50749 1 . LEU 73 73 50749 1 . GLN 74 74 50749 1 . SER 75 75 50749 1 . THR 76 76 50749 1 . VAL 77 77 50749 1 . VAL 78 78 50749 1 . LEU 79 79 50749 1 . LYS 80 80 50749 1 . LEU 81 81 50749 1 . ASN 82 82 50749 1 . GLY 83 83 50749 1 . GLY 84 84 50749 1 . LEU 85 85 50749 1 . GLY 86 86 50749 1 . THR 87 87 50749 1 . GLY 88 88 50749 1 . MET 89 89 50749 1 . GLY 90 90 50749 1 . LEU 91 91 50749 1 . CYS 92 92 50749 1 . ASP 93 93 50749 1 . ALA 94 94 50749 1 . LYS 95 95 50749 1 . THR 96 96 50749 1 . LEU 97 97 50749 1 . LEU 98 98 50749 1 . GLU 99 99 50749 1 . VAL 100 100 50749 1 . LYS 101 101 50749 1 . ASP 102 102 50749 1 . GLY 103 103 50749 1 . LYS 104 104 50749 1 . THR 105 105 50749 1 . PHE 106 106 50749 1 . LEU 107 107 50749 1 . ASP 108 108 50749 1 . PHE 109 109 50749 1 . THR 110 110 50749 1 . ALA 111 111 50749 1 . LEU 112 112 50749 1 . GLN 113 113 50749 1 . VAL 114 114 50749 1 . GLN 115 115 50749 1 . TYR 116 116 50749 1 . LEU 117 117 50749 1 . ARG 118 118 50749 1 . GLN 119 119 50749 1 . HIS 120 120 50749 1 . CYS 121 121 50749 1 . SER 122 122 50749 1 . GLU 123 123 50749 1 . HIS 124 124 50749 1 . LEU 125 125 50749 1 . ARG 126 126 50749 1 . PHE 127 127 50749 1 . MET 128 128 50749 1 . LEU 129 129 50749 1 . MET 130 130 50749 1 . ASP 131 131 50749 1 . SER 132 132 50749 1 . PHE 133 133 50749 1 . ASN 134 134 50749 1 . THR 135 135 50749 1 . SER 136 136 50749 1 . ALA 137 137 50749 1 . SER 138 138 50749 1 . THR 139 139 50749 1 . LYS 140 140 50749 1 . SER 141 141 50749 1 . PHE 142 142 50749 1 . LEU 143 143 50749 1 . LYS 144 144 50749 1 . ALA 145 145 50749 1 . ARG 146 146 50749 1 . TYR 147 147 50749 1 . PRO 148 148 50749 1 . TRP 149 149 50749 1 . LEU 150 150 50749 1 . TYR 151 151 50749 1 . GLN 152 152 50749 1 . VAL 153 153 50749 1 . PHE 154 154 50749 1 . ASP 155 155 50749 1 . SER 156 156 50749 1 . GLU 157 157 50749 1 . VAL 158 158 50749 1 . GLU 159 159 50749 1 . LEU 160 160 50749 1 . MET 161 161 50749 1 . GLN 162 162 50749 1 . ASN 163 163 50749 1 . GLN 164 164 50749 1 . VAL 165 165 50749 1 . PRO 166 166 50749 1 . LYS 167 167 50749 1 . ILE 168 168 50749 1 . LEU 169 169 50749 1 . GLN 170 170 50749 1 . ASP 171 171 50749 1 . THR 172 172 50749 1 . LEU 173 173 50749 1 . GLU 174 174 50749 1 . PRO 175 175 50749 1 . ALA 176 176 50749 1 . ALA 177 177 50749 1 . TRP 178 178 50749 1 . ALA 179 179 50749 1 . GLU 180 180 50749 1 . ASN 181 181 50749 1 . PRO 182 182 50749 1 . ALA 183 183 50749 1 . TYR 184 184 50749 1 . GLU 185 185 50749 1 . TRP 186 186 50749 1 . ALA 187 187 50749 1 . PRO 188 188 50749 1 . PRO 189 189 50749 1 . GLY 190 190 50749 1 . HIS 191 191 50749 1 . GLY 192 192 50749 1 . ASP 193 193 50749 1 . ILE 194 194 50749 1 . TYR 195 195 50749 1 . THR 196 196 50749 1 . ALA 197 197 50749 1 . LEU 198 198 50749 1 . TYR 199 199 50749 1 . GLY 200 200 50749 1 . SER 201 201 50749 1 . GLY 202 202 50749 1 . LYS 203 203 50749 1 . LEU 204 204 50749 1 . GLN 205 205 50749 1 . GLU 206 206 50749 1 . LEU 207 207 50749 1 . VAL 208 208 50749 1 . GLU 209 209 50749 1 . GLN 210 210 50749 1 . GLY 211 211 50749 1 . TYR 212 212 50749 1 . ARG 213 213 50749 1 . TYR 214 214 50749 1 . MET 215 215 50749 1 . PHE 216 216 50749 1 . VAL 217 217 50749 1 . SER 218 218 50749 1 . ASN 219 219 50749 1 . GLY 220 220 50749 1 . ASP 221 221 50749 1 . ASN 222 222 50749 1 . LEU 223 223 50749 1 . GLY 224 224 50749 1 . ALA 225 225 50749 1 . THR 226 226 50749 1 . ILE 227 227 50749 1 . ASP 228 228 50749 1 . LYS 229 229 50749 1 . ARG 230 230 50749 1 . VAL 231 231 50749 1 . LEU 232 232 50749 1 . ALA 233 233 50749 1 . TYR 234 234 50749 1 . MET 235 235 50749 1 . GLU 236 236 50749 1 . LYS 237 237 50749 1 . GLU 238 238 50749 1 . LYS 239 239 50749 1 . ILE 240 240 50749 1 . ASP 241 241 50749 1 . PHE 242 242 50749 1 . LEU 243 243 50749 1 . MET 244 244 50749 1 . GLU 245 245 50749 1 . VAL 246 246 50749 1 . CYS 247 247 50749 1 . ARG 248 248 50749 1 . ARG 249 249 50749 1 . THR 250 250 50749 1 . GLU 251 251 50749 1 . SER 252 252 50749 1 . ASP 253 253 50749 1 . LYS 254 254 50749 1 . LYS 255 255 50749 1 . GLY 256 256 50749 1 . GLY 257 257 50749 1 . HIS 258 258 50749 1 . LEU 259 259 50749 1 . ALA 260 260 50749 1 . ARG 261 261 50749 1 . GLN 262 262 50749 1 . THR 263 263 50749 1 . VAL 264 264 50749 1 . TYR 265 265 50749 1 . VAL 266 266 50749 1 . LYS 267 267 50749 1 . GLY 268 268 50749 1 . LYS 269 269 50749 1 . ASP 270 270 50749 1 . GLY 271 271 50749 1 . GLN 272 272 50749 1 . PRO 273 273 50749 1 . ASP 274 274 50749 1 . ALA 275 275 50749 1 . GLU 276 276 50749 1 . LYS 277 277 50749 1 . ARG 278 278 50749 1 . VAL 279 279 50749 1 . LEU 280 280 50749 1 . LEU 281 281 50749 1 . LEU 282 282 50749 1 . ARG 283 283 50749 1 . GLU 284 284 50749 1 . SER 285 285 50749 1 . ALA 286 286 50749 1 . GLN 287 287 50749 1 . CYS 288 288 50749 1 . PRO 289 289 50749 1 . LYS 290 290 50749 1 . ALA 291 291 50749 1 . ASP 292 292 50749 1 . MET 293 293 50749 1 . GLU 294 294 50749 1 . SER 295 295 50749 1 . PHE 296 296 50749 1 . GLN 297 297 50749 1 . ASP 298 298 50749 1 . ILE 299 299 50749 1 . ASN 300 300 50749 1 . LYS 301 301 50749 1 . TYR 302 302 50749 1 . SER 303 303 50749 1 . PHE 304 304 50749 1 . PHE 305 305 50749 1 . ASN 306 306 50749 1 . THR 307 307 50749 1 . ASN 308 308 50749 1 . ASN 309 309 50749 1 . LEU 310 310 50749 1 . TRP 311 311 50749 1 . ILE 312 312 50749 1 . ARG 313 313 50749 1 . LEU 314 314 50749 1 . PRO 315 315 50749 1 . VAL 316 316 50749 1 . LEU 317 317 50749 1 . LEU 318 318 50749 1 . GLU 319 319 50749 1 . THR 320 320 50749 1 . MET 321 321 50749 1 . GLN 322 322 50749 1 . GLU 323 323 50749 1 . HIS 324 324 50749 1 . GLY 325 325 50749 1 . GLY 326 326 50749 1 . THR 327 327 50749 1 . LEU 328 328 50749 1 . PRO 329 329 50749 1 . LEU 330 330 50749 1 . PRO 331 331 50749 1 . VAL 332 332 50749 1 . ILE 333 333 50749 1 . ARG 334 334 50749 1 . ASN 335 335 50749 1 . GLU 336 336 50749 1 . LYS 337 337 50749 1 . THR 338 338 50749 1 . VAL 339 339 50749 1 . ASP 340 340 50749 1 . SER 341 341 50749 1 . SER 342 342 50749 1 . ASN 343 343 50749 1 . SER 344 344 50749 1 . ALA 345 345 50749 1 . SER 346 346 50749 1 . PRO 347 347 50749 1 . LYS 348 348 50749 1 . VAL 349 349 50749 1 . TYR 350 350 50749 1 . GLN 351 351 50749 1 . LEU 352 352 50749 1 . GLU 353 353 50749 1 . THR 354 354 50749 1 . ALA 355 355 50749 1 . MET 356 356 50749 1 . GLY 357 357 50749 1 . ALA 358 358 50749 1 . ALA 359 359 50749 1 . ILE 360 360 50749 1 . ALA 361 361 50749 1 . MET 362 362 50749 1 . PHE 363 363 50749 1 . GLU 364 364 50749 1 . SER 365 365 50749 1 . ALA 366 366 50749 1 . SER 367 367 50749 1 . ALA 368 368 50749 1 . ILE 369 369 50749 1 . VAL 370 370 50749 1 . VAL 371 371 50749 1 . PRO 372 372 50749 1 . ARG 373 373 50749 1 . SER 374 374 50749 1 . ARG 375 375 50749 1 . PHE 376 376 50749 1 . ALA 377 377 50749 1 . PRO 378 378 50749 1 . VAL 379 379 50749 1 . LYS 380 380 50749 1 . THR 381 381 50749 1 . CYS 382 382 50749 1 . ALA 383 383 50749 1 . ASP 384 384 50749 1 . LEU 385 385 50749 1 . LEU 386 386 50749 1 . ALA 387 387 50749 1 . LEU 388 388 50749 1 . ARG 389 389 50749 1 . SER 390 390 50749 1 . ASP 391 391 50749 1 . ALA 392 392 50749 1 . TYR 393 393 50749 1 . VAL 394 394 50749 1 . VAL 395 395 50749 1 . THR 396 396 50749 1 . ASP 397 397 50749 1 . ASP 398 398 50749 1 . PHE 399 399 50749 1 . ARG 400 400 50749 1 . LEU 401 401 50749 1 . VAL 402 402 50749 1 . LEU 403 403 50749 1 . ASP 404 404 50749 1 . ASP 405 405 50749 1 . ARG 406 406 50749 1 . CYS 407 407 50749 1 . HIS 408 408 50749 1 . GLY 409 409 50749 1 . HIS 410 410 50749 1 . PRO 411 411 50749 1 . PRO 412 412 50749 1 . VAL 413 413 50749 1 . VAL 414 414 50749 1 . ASP 415 415 50749 1 . LEU 416 416 50749 1 . ASP 417 417 50749 1 . SER 418 418 50749 1 . ALA 419 419 50749 1 . HIS 420 420 50749 1 . TYR 421 421 50749 1 . LYS 422 422 50749 1 . MET 423 423 50749 1 . MET 424 424 50749 1 . ASN 425 425 50749 1 . GLY 426 426 50749 1 . PHE 427 427 50749 1 . GLU 428 428 50749 1 . LYS 429 429 50749 1 . LEU 430 430 50749 1 . VAL 431 431 50749 1 . GLN 432 432 50749 1 . HIS 433 433 50749 1 . GLY 434 434 50749 1 . VAL 435 435 50749 1 . PRO 436 436 50749 1 . SER 437 437 50749 1 . LEU 438 438 50749 1 . VAL 439 439 50749 1 . GLU 440 440 50749 1 . CYS 441 441 50749 1 . LYS 442 442 50749 1 . ARG 443 443 50749 1 . VAL 444 444 50749 1 . THR 445 445 50749 1 . VAL 446 446 50749 1 . LYS 447 447 50749 1 . GLY 448 448 50749 1 . LEU 449 449 50749 1 . VAL 450 450 50749 1 . GLN 451 451 50749 1 . PHE 452 452 50749 1 . GLY 453 453 50749 1 . ALA 454 454 50749 1 . GLY 455 455 50749 1 . ASN 456 456 50749 1 . VAL 457 457 50749 1 . LEU 458 458 50749 1 . THR 459 459 50749 1 . GLY 460 460 50749 1 . THR 461 461 50749 1 . VAL 462 462 50749 1 . THR 463 463 50749 1 . ILE 464 464 50749 1 . GLU 465 465 50749 1 . ASN 466 466 50749 1 . THR 467 467 50749 1 . ASP 468 468 50749 1 . SER 469 469 50749 1 . ALA 470 470 50749 1 . SER 471 471 50749 1 . ALA 472 472 50749 1 . PHE 473 473 50749 1 . VAL 474 474 50749 1 . ILE 475 475 50749 1 . PRO 476 476 50749 1 . ASP 477 477 50749 1 . GLY 478 478 50749 1 . ALA 479 479 50749 1 . LYS 480 480 50749 1 . LEU 481 481 50749 1 . ASN 482 482 50749 1 . ASP 483 483 50749 1 . THR 484 484 50749 1 . THR 485 485 50749 1 . ALA 486 486 50749 1 . SER 487 487 50749 1 . PRO 488 488 50749 1 . GLN 489 489 50749 1 . GLN 490 490 50749 1 . SER 491 491 50749 1 . THR 492 492 50749 1 . ASN 493 493 50749 1 . LYS 494 494 50749 1 . MET 495 495 50749 1 . ARG 496 496 50749 1 . PRO 497 497 50749 1 . LEU 498 498 50749 1 . GLU 499 499 50749 1 . HIS 500 500 50749 1 . HIS 501 501 50749 1 . HIS 502 502 50749 1 . HIS 503 503 50749 1 . HIS 504 504 50749 1 . HIS 505 505 50749 1 stop_ save_ save_entity_UTP _Entity.Sf_category entity _Entity.Sf_framecode entity_UTP _Entity.Entry_ID 50749 _Entity.ID 2 _Entity.BMRB_code UTP _Entity.Name entity_UTP _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 UTP _Entity.Nonpolymer_comp_label $chem_comp_UTP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _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 484.141 _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 "URIDINE 5'-TRIPHOSPHATE" BMRB 50749 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID "URIDINE 5'-TRIPHOSPHATE" BMRB 50749 2 UTP 'Three letter code' 50749 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 UTP $chem_comp_UTP 50749 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 50749 _Entity.ID 3 _Entity.BMRB_code MG _Entity.Name entity_MG _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _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 24.305 _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 'MAGNESIUM ION' BMRB 50749 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 50749 3 MG 'Three letter code' 50749 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 MG $chem_comp_MG 50749 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50749 _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 $entity_1 . 5664 organism . 'Leishmania major' 'Leishmania major' . . Eukaryota . Leishmania major . . . . . . . . . . . . . 50749 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50749 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . plasmid . . pET22b . . . 50749 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_UTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UTP _Chem_comp.Entry_ID 50749 _Chem_comp.ID UTP _Chem_comp.Provenance PDB _Chem_comp.Name "URIDINE 5'-TRIPHOSPHATE" _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code UTP _Chem_comp.PDB_code UTP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code UTP _Chem_comp.Number_atoms_all 44 _Chem_comp.Number_atoms_nh 29 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _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 no _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H15 N2 O15 P3' _Chem_comp.Formula_weight 484.141 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1GX6 _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 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 50749 UTP C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50749 UTP ; InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; InChI InChI 1.03 50749 UTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O SMILES ACDLabs 10.04 50749 UTP O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 50749 UTP O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES CACTVS 3.341 50749 UTP PGAVKCOVUIYSFO-XVFCMESISA-N InChIKey InChI 1.03 50749 UTP 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 '[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50749 UTP "uridine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 50749 UTP 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 PA PA PA PA . P . . R 0 . . . 1 N N . . . . 18.309 . 26.365 . 27.441 . -1.462 0.132 -0.265 1 . 50749 UTP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 19.058 . 25.478 . 26.514 . -2.059 1.390 -0.766 2 . 50749 UTP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 18.460 . 26.206 . 28.913 . -1.132 -0.838 -1.508 3 . 50749 UTP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 16.725 . 26.328 . 27.094 . -2.501 -0.599 0.724 4 . 50749 UTP O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 18.566 . 27.884 . 27.076 . -0.104 0.463 0.533 5 . 50749 UTP PB PB PB PB . P . . S 0 . . . 1 N N . . . . 15.502 . 25.636 . 27.821 . -3.943 -0.542 0.009 6 . 50749 UTP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 15.755 . 25.133 . 29.161 . -4.037 -1.701 -1.104 7 . 50749 UTP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 14.962 . 24.729 . 26.843 . -4.121 0.778 -0.637 8 . 50749 UTP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 14.560 . 26.910 . 27.985 . -5.097 -0.760 1.110 9 . 50749 UTP PG PG PG PG . P . . N 0 . . . 1 N N . . . . 13.146 . 27.070 . 28.678 . -6.482 -0.302 0.430 10 . 50749 UTP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 12.961 . 28.560 . 28.983 . -7.030 -1.481 -0.520 11 . 50749 UTP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 12.192 . 26.542 . 27.637 . -6.256 0.917 -0.378 12 . 50749 UTP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 13.123 . 26.239 . 29.952 . -7.567 0.009 1.578 13 . 50749 UTP C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 17.953 . 28.908 . 27.837 . 0.726 1.211 -0.358 14 . 50749 UTP C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 17.799 . 30.142 . 26.999 . 2.041 1.560 0.343 15 . 50749 UTP O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 16.765 . 29.918 . 26.002 . 2.808 0.361 0.601 16 . 50749 UTP C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 16.025 . 31.105 . 25.856 . 4.168 0.809 0.786 17 . 50749 UTP C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 15.960 . 31.654 . 27.282 . 4.372 1.904 -0.284 18 . 50749 UTP O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 15.624 . 33.021 . 27.293 . 5.181 2.965 0.229 19 . 50749 UTP C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 17.378 . 31.376 . 27.787 . 2.942 2.410 -0.580 20 . 50749 UTP O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 18.272 . 32.452 . 27.523 . 2.824 3.796 -0.257 21 . 50749 UTP N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 14.707 . 30.780 . 25.282 . 5.105 -0.296 0.569 22 . 50749 UTP C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 13.921 . 29.782 . 25.809 . 6.070 -0.560 1.502 23 . 50749 UTP C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 14.268 . 31.537 . 24.204 . 5.006 -1.045 -0.545 24 . 50749 UTP O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 14.958 . 32.393 . 23.675 . 4.141 -0.793 -1.361 25 . 50749 UTP N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 12.997 . 31.244 . 23.764 . 5.856 -2.064 -0.772 26 . 50749 UTP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 12.146 . 30.276 . 24.267 . 6.821 -2.356 0.124 27 . 50749 UTP O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 10.996 . 30.178 . 23.817 . 7.588 -3.280 -0.078 28 . 50749 UTP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 12.692 . 29.509 . 25.350 . 6.934 -1.579 1.302 29 . 50749 UTP H2A H2A H2A H2A . H . . N 0 . . . 1 N N . . . . 19.383 . 26.172 . 29.135 . -0.746 -1.644 -1.139 30 . 50749 UTP H1B H1B H1B H1B . H . . N 0 . . . 1 N N . . . . 16.690 . 25.023 . 29.287 . -3.916 -2.542 -0.643 31 . 50749 UTP H1G H1G H1G H1G . H . . N 0 . . . 1 N N . . . . 12.034 . 28.758 . 29.046 . -7.164 -2.255 0.044 32 . 50749 UTP H3G H3G H3G H3G . H . . N 0 . . . 1 N N . . . . 14.014 . 26.066 . 30.234 . -8.380 0.279 1.130 33 . 50749 UTP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 18.582 . 29.138 . 28.710 . 0.215 2.128 -0.648 34 . 50749 UTP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 16.962 . 28.569 . 28.172 . 0.935 0.615 -1.246 35 . 50749 UTP H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 18.791 . 30.329 . 26.562 . 1.845 2.092 1.274 36 . 50749 UTP H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 16.459 . 31.850 . 25.173 . 4.299 1.225 1.785 37 . 50749 UTP H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 15.184 . 31.197 . 27.914 . 4.821 1.482 -1.183 38 . 50749 UTP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 14.679 . 33.115 . 27.295 . 5.221 3.643 -0.459 39 . 50749 UTP H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 17.401 . 31.241 . 28.878 . 2.686 2.239 -1.626 40 . 50749 UTP HB HB HB HB . H . . N 0 . . . 1 N N . . . . 17.782 . 33.264 . 27.464 . 3.428 4.273 -0.842 41 . 50749 UTP H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 14.311 . 29.194 . 26.627 . 6.141 0.044 2.395 42 . 50749 UTP H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 12.652 . 31.789 . 23.000 . 5.773 -2.591 -1.581 43 . 50749 UTP H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 12.113 . 28.713 . 25.795 . 7.700 -1.798 2.031 44 . 50749 UTP 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 PA O1A N N 1 . 50749 UTP 2 . SING PA O2A N N 2 . 50749 UTP 3 . SING PA O3A N N 3 . 50749 UTP 4 . SING PA O5' N N 4 . 50749 UTP 5 . SING O2A H2A N N 5 . 50749 UTP 6 . SING O3A PB N N 6 . 50749 UTP 7 . SING O5' C5' N N 7 . 50749 UTP 8 . SING PB O1B N N 8 . 50749 UTP 9 . DOUB PB O2B N N 9 . 50749 UTP 10 . SING PB O3B N N 10 . 50749 UTP 11 . SING O1B H1B N N 11 . 50749 UTP 12 . SING O3B PG N N 12 . 50749 UTP 13 . SING PG O1G N N 13 . 50749 UTP 14 . DOUB PG O2G N N 14 . 50749 UTP 15 . SING PG O3G N N 15 . 50749 UTP 16 . SING O1G H1G N N 16 . 50749 UTP 17 . SING O3G H3G N N 17 . 50749 UTP 18 . SING C5' C4' N N 18 . 50749 UTP 19 . SING C5' H5'1 N N 19 . 50749 UTP 20 . SING C5' H5'2 N N 20 . 50749 UTP 21 . SING C4' O4' N N 21 . 50749 UTP 22 . SING C4' C3' N N 22 . 50749 UTP 23 . SING C4' H4' N N 23 . 50749 UTP 24 . SING O4' C1' N N 24 . 50749 UTP 25 . SING C1' C2' N N 25 . 50749 UTP 26 . SING C1' N1 N N 26 . 50749 UTP 27 . SING C1' H1' N N 27 . 50749 UTP 28 . SING C2' O2' N N 28 . 50749 UTP 29 . SING C2' C3' N N 29 . 50749 UTP 30 . SING C2' H2' N N 30 . 50749 UTP 31 . SING O2' HA N N 31 . 50749 UTP 32 . SING C3' O3' N N 32 . 50749 UTP 33 . SING C3' H3' N N 33 . 50749 UTP 34 . SING O3' HB N N 34 . 50749 UTP 35 . SING N1 C6 Y N 35 . 50749 UTP 36 . SING N1 C2 Y N 36 . 50749 UTP 37 . DOUB C6 C5 Y N 37 . 50749 UTP 38 . SING C6 H6 N N 38 . 50749 UTP 39 . DOUB C2 O2 N N 39 . 50749 UTP 40 . SING C2 N3 Y N 40 . 50749 UTP 41 . SING N3 C4 Y N 41 . 50749 UTP 42 . SING N3 H3 N N 42 . 50749 UTP 43 . DOUB C4 O4 N N 43 . 50749 UTP 44 . SING C4 C5 Y N 44 . 50749 UTP 45 . SING C5 H5 N N 45 . 50749 UTP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 50749 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag no _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _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 InChI=1S/Mg/q+2 InChI InChI 1.03 50749 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 50749 MG [Mg++] SMILES CACTVS 3.341 50749 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 50749 MG [Mg+2] SMILES ACDLabs 10.04 50749 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 50749 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50749 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 50749 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50749 MG 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 MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50749 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50749 _Sample.ID 1 _Sample.Name '4D HMQC-NOESY-HMQC apo conformation' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '20 mM Tris-d11 pH* 7.20, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 200 uM imidazole, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Met, Ile, Leu (proS), Val (proS), Ala and Thr 1H,13C-methyl labeled' . . 1 $entity_1 . . 450 . . uM . . . . 50749 1 2 Magnesium 'natural abundance' . . . . . . 5000 . . uM . . . . 50749 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50749 _Sample.ID 2 _Sample.Name '4D HMQC-NOESY-HMQC post-reactive conformation' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '20 mM Tris-d11 pH* 7.20, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 200 uM imidazole, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Met, Ile, Leu (proS), Val (proS), Ala and Thr 1H,13C-methyl labeled' . . 1 $entity_1 . . 450 . . uM . . . . 50749 2 2 Magnesium 'natural abundance' . . . . . . 5000 . . uM . . . . 50749 2 3 "Uridine-5'-diphosphate-glucose (UDP-glucose)" 'natural abundance' . . . . . . 12000 . . uM . . . . 50749 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50749 _Sample.ID 3 _Sample.Name 'Identification of signals belonging to methionine methyl groups' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '20 mM Tris-d11 pH* 7.20, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 100 uM imidazole, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Met 1H,13C-methyl labeled' . . 1 $entity_1 . . 267 . . uM . . . . 50749 3 2 Magnesium 'natural abundance' . . . . . . 5000 . . uM . . . . 50749 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 50749 _Sample.ID 4 _Sample.Name 'Identification of signals belonging to alanine methyl groups' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 4 _Sample.Solvent_system '20 mM Tris-d11 pH* 7.20, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 100 uM imidazole, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Ala 1H,13C-methyl labeled' . . 1 $entity_1 . . 250 . . uM . . . . 50749 4 2 Magnesium 'natural abundance' . . . . . . 5000 . . uM . . . . 50749 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 50749 _Sample.ID 5 _Sample.Name 'Identification of signals belonging to isoleucine methyl groups' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 5 _Sample.Solvent_system '20 mM Tris-d11 pH* 7.20, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 100 uM imidazole, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Ile 1H,13C-methyl labeled' . . 1 $entity_1 . . 200 . . uM . . . . 50749 5 2 Magnesium 'natural abundance' . . . . . . 5000 . . uM . . . . 50749 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 50749 _Sample.ID 6 _Sample.Name 'Identification of signals belonging to leucine (proS) and valine (proS) methyl groups' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 6 _Sample.Solvent_system '20 mM Tris-d11 pH* 7.20, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 100 uM imidazole, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Leu (proS) and Val (proS) 1H,13C-methyl labeled' . . 1 $entity_1 . . 312 . . uM . . . . 50749 6 2 Magnesium 'natural abundance' . . . . . . 5000 . . uM . . . . 50749 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 50749 _Sample.ID 7 _Sample.Name 'Identification of signals belonging to valine (proS) methyl groups' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 7 _Sample.Solvent_system '20 mM Tris-d11 pH* 7.20, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 100 uM imidazole, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Val (proS) 1H,13C-methyl labeled' . . 1 $entity_1 . . 250 . . uM . . . . 50749 7 2 Magnesium 'natural abundance' . . . . . . 5000 . . uM . . . . 50749 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 50749 _Sample.ID 8 _Sample.Name 'Measurement of PCS, La3+' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 8 _Sample.Solvent_system '20 mM Bis-Tris-d19 pH* 7.06, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Met, Ile, Leu (proS), Val (proS), Ala and Thr 1H,13C-methyl labeled' . . 1 $entity_1 . . 100 . . uM . . . . 50749 8 2 "Uridine-5'-triphosphate (UTP)" 'natural abundance' . . . . . . 3500 . . uM . . . . 50749 8 3 Lanthanum 'natural abundance' . . . . . . '0 - 2100' . . uM . . . . 50749 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 50749 _Sample.ID 9 _Sample.Name 'Measurement of PCS, Lu3+' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 9 _Sample.Solvent_system '20 mM Bis-Tris-d19 pH* 7.06, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Met, Ile, Leu (proS), Val (proS), Ala and Thr 1H,13C-methyl labeled' . . 1 $entity_1 . . 100 . . uM . . . . 50749 9 2 "Uridine-5'-triphosphate (UTP)" 'natural abundance' . . . . . . 3500 . . uM . . . . 50749 9 3 Lutetium 'natural abundance' . . . . . . '0 - 2100' . . uM . . . . 50749 9 stop_ save_ save_sample_10 _Sample.Sf_category sample _Sample.Sf_framecode sample_10 _Sample.Entry_ID 50749 _Sample.ID 10 _Sample.Name 'Measurement of PCS, Tb3+' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 10 _Sample.Solvent_system '20 mM Bis-Tris-d19 pH* 7.06, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Met, Ile, Leu (proS), Val (proS), Ala and Thr 1H,13C-methyl labeled' . . 1 $entity_1 . . 10 . . uM . . . . 50749 10 2 "Uridine-5'-triphosphate (UTP)" 'natural abundance' . . . . . . 3500 . . uM . . . . 50749 10 3 Terbium 'natural abundance' . . . . . . '0 - 2100' . . uM . . . . 50749 10 stop_ save_ save_sample_11 _Sample.Sf_category sample _Sample.Sf_framecode sample_11 _Sample.Entry_ID 50749 _Sample.ID 11 _Sample.Name 'Measurement of PCS, Tm3+' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 11 _Sample.Solvent_system '20 mM Bis-Tris-d19 pH* 7.06, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Met, Ile, Leu (proS), Val (proS), Ala and Thr 1H,13C-methyl labeled' . . 1 $entity_1 . . 100 . . uM . . . . 50749 11 2 "Uridine-5'-triphosphate (UTP)" 'natural abundance' . . . . . . 3500 . . uM . . . . 50749 11 3 Thulium 'natural abundance' . . . . . . '0 - 2100' . . uM . . . . 50749 11 stop_ save_ save_sample_12 _Sample.Sf_category sample _Sample.Sf_framecode sample_12 _Sample.Entry_ID 50749 _Sample.ID 12 _Sample.Name 'Measurement of PCS, Eu3+' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 12 _Sample.Solvent_system '20 mM Bis-Tris-d19 pH* 7.06, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Met, Ile, Leu (proS), Val (proS), Ala and Thr 1H,13C-methyl labeled' . . 1 $entity_1 . . 100 . . uM . . . . 50749 12 2 "Uridine-5'-triphosphate (UTP)" 'natural abundance' . . . . . . 3500 . . uM . . . . 50749 12 3 Europium 'natural abundance' . . . . . . '0 - 2100' . . uM . . . . 50749 12 stop_ save_ save_sample_13 _Sample.Sf_category sample _Sample.Sf_framecode sample_13 _Sample.Entry_ID 50749 _Sample.ID 13 _Sample.Name 'Measurement of PCS, Ce3+' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 13 _Sample.Solvent_system '20 mM Bis-Tris-d19 pH* 7.06, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Met, Ile, Leu (proS), Val (proS), Ala and Thr 1H,13C-methyl labeled' . . 1 $entity_1 . . 100 . . uM . . . . 50749 13 2 "Uridine-5'-triphosphate (UTP)" 'natural abundance' . . . . . . 3500 . . uM . . . . 50749 13 3 Europium 'natural abundance' . . . . . . '0 - 2100' . . uM . . . . 50749 13 stop_ save_ save_sample_14 _Sample.Sf_category sample _Sample.Sf_framecode sample_14 _Sample.Entry_ID 50749 _Sample.ID 14 _Sample.Name 'Measurement of PRE, Mg2+ as diamagnetic reference' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 14 _Sample.Solvent_system '20 mM Bis-Tris-d19 pH* 7.20, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Met, Ile, Leu (proS), Val (proS), Ala and Thr 1H,13C-methyl labeled' . . 1 $entity_1 . . 199 . . uM . . . . 50749 14 2 "Uridine-5'-triphosphate (UTP)" 'natural abundance' . . . . . . 3500 . . uM . . . . 50749 14 3 Magnesium 'natural abundance' . . . . . . 50 . . uM . . . . 50749 14 stop_ save_ save_sample_15 _Sample.Sf_category sample _Sample.Sf_framecode sample_15 _Sample.Entry_ID 50749 _Sample.ID 15 _Sample.Name 'Measurement of PRE, Mn2+' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 15 _Sample.Solvent_system '20 mM Bis-Tris-d19 pH* 7.20, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Met, Ile, Leu (proS), Val (proS), Ala and Thr 1H,13C-methyl labeled' . . 1 $entity_1 . . 199 . . uM . . . . 50749 15 2 "Uridine-5'-triphosphate (UTP)" 'natural abundance' . . . . . . 3500 . . uM . . . . 50749 15 3 Manganese 'natural abundance' . . . . . . 50 . . uM . . . . 50749 15 stop_ save_ save_sample_16 _Sample.Sf_category sample _Sample.Sf_framecode sample_16 _Sample.Entry_ID 50749 _Sample.ID 16 _Sample.Name 'Measurement of dissociation constant (Kd) of LmUGP for UTP and UDP-Glc' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '20 mM Tris-d11 pH* 7.20, 75 mM NaCl, 2 mM TCEP-d16, 100 uM DSS-d6, 200 uM imidazole, 100% 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 'UDP-Glucose pyrophosphorylase from Leishmania major (LmUGP)' '[U-2H], Met, Ile, Leu (proS), Val (proS), Ala and Thr 1H,13C-methyl labeled' . . 1 $entity_1 . . '110 - 145' . . uM . . . . 50749 16 2 "Uridine-5'-triphosphate (UTP)" 'natural abundance' . . . . . . '0 - 10000' . . uM . . . . 50749 16 3 "Uridine-5'-diphosphate-glucose (UDP-glucose)" 'natural abundance' . . . . . . '0 - 10000' . . uM . . . . 50749 16 4 Magnesium 'natural abundance' . . . . . . 10000 . . uM . . . . 50749 16 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 50749 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard conditions' _Sample_condition_list.Details 'Used for all the measurements' 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 pH* 7.13 0.07 pH 50749 1 pressure 1 . atm 50749 1 temperature 293 . K 50749 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50749 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version v2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50749 1 'chemical shift calculation' . 50749 1 'peak picking' . 50749 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50749 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.2 _Software.DOI . _Software.Details 'Bruker Biospin' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50749 2 processing . 50749 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50749 _Software.ID 3 _Software.Type . _Software.Name MAP-XSII _Software.Version v2 _Software.DOI . _Software.Details 'Yingqi Xu and Stephen Matthews' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'automated chemical shift assignment' . 50749 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50749 _Software.ID 4 _Software.Type . _Software.Name CH3Shift _Software.Version v2 _Software.DOI . _Software.Details 'Sahakyan AB, Vranken WF, Cavalli A, Vendruscolo M.' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Prediction of methyl chemical shifts of Ala, Ile, Leu (proS), Val (proS) and Thr' . 50749 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 50749 _Software.ID 5 _Software.Type . _Software.Name ShiftX2 _Software.Version v1.10 _Software.DOI . _Software.Details 'Han B, Liu Y, Ginzinger SW, Wishart DS.' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Prediction of chemical shifts of methionines' . 50749 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 50749 _Software.ID 6 _Software.Type . _Software.Name MoodLoop _Software.Version main.74d15d3 _Software.DOI . _Software.Details https://modbase.compbio.ucsf.edu/modloop/ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Modeling of N- and C-termini' . 50749 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 50749 _Software.ID 7 _Software.Type . _Software.Name MATLAB _Software.Version R2020b _Software.DOI . _Software.Details 'Several scripts' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50749 7 stop_ save_ save_software_8 _Software.Sf_category software _Software.Sf_framecode software_8 _Software.Entry_ID 50749 _Software.ID 8 _Software.Type . _Software.Name Paramagpy _Software.Version . _Software.DOI . _Software.Details https://mr.copernicus.org/articles/1/1/2020/ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Calculation of Chi-tensors and metal position based on pseudocontact shifts and available structural models' . 50749 8 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50749 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '950 MHz' _NMR_spectrometer.Details 'Equipped with cryoprobe, located at the Utrecht NMR facility SONNMRLSF' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50749 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '900 MHz' _NMR_spectrometer.Details 'Equipped with cryoprobe, located at the Utrecht NMR facility SONNMRLSF' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50749 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name '600 MHz' _NMR_spectrometer.Details 'Equipped with cryoprobe, located at the University of Luebeck' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 50749 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name '500 MHz' _NMR_spectrometer.Details 'Equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50749 _Experiment_list.ID 1 _Experiment_list.Details ; The assignment was completed using a combination of 4D HMQC-NOESY-HMQC, pseudocontact shifts, paramagnetic relaxation enhancements and directed mutagenesis. ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '4D CC NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50749 1 2 '4D CC NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50749 1 3 '2D 1H-13C HMQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50749 1 4 '2D 1H-13C HMQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50749 1 5 '2D 1H-13C HMQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50749 1 6 '2D 1H-13C HMQC' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50749 1 7 '2D 1H-13C HMQC' no . . . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50749 1 8 '2D 1H-13C HMQC' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50749 1 9 '2D 1H-13C HMQC' no . . . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50749 1 10 '2D 1H-13C HMQC' no . . . . . . . . . . . . 10 $sample_10 anisotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50749 1 11 '2D 1H-13C HMQC' no . . . . . . . . . . . . 11 $sample_11 anisotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50749 1 12 '2D 1H-13C HMQC' no . . . . . . . . . . . . 12 $sample_12 anisotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50749 1 13 '2D 1H-13C HMQC' no . . . . . . . . . . . . 13 $sample_13 anisotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50749 1 14 'T2/R2 relaxation' no . . . . . . . . . . . . 14 $sample_14 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50749 1 15 'T2/R2 relaxation' no . . . . . . . . . . . . 15 $sample_15 anisotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50749 1 16 '2D 1H-13C HMQC' no . . . . . . . . . . . . 16 $sample_16 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50749 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50749 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'MILVAT selective methyl-labeled LmUGP' _Chem_shift_reference.Details . 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 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50749 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50749 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50749 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H, 13C chemical shifts for MILVAT methyl-labeled LmUGP' _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.02 _Assigned_chem_shift_list.Chem_shift_15N_err . _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 . _Assigned_chem_shift_list.Details ; 99.5 % margin of confidence from 10 consecutive 1H,13C HMQC measurements of a sample containing 110 uM MILVAT selective methyl-labeled LmUGP measured under standard conditions. The method is analoge as descrived in Nat Commun 10, 1320 (2019). https://doi.org/10.1038/s41467-019-09251-5, supporting information, chapter 2.3.3. ; _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 1 '4D CC NOESY' . . . 50749 1 2 '4D CC NOESY' . . . 50749 1 3 '2D 1H-13C HMQC' . . . 50749 1 4 '2D 1H-13C HMQC' . . . 50749 1 5 '2D 1H-13C HMQC' . . . 50749 1 6 '2D 1H-13C HMQC' . . . 50749 1 7 '2D 1H-13C HMQC' . . . 50749 1 8 '2D 1H-13C HMQC' . . . 50749 1 9 '2D 1H-13C HMQC' . . . 50749 1 10 '2D 1H-13C HMQC' . . . 50749 1 11 '2D 1H-13C HMQC' . . . 50749 1 12 '2D 1H-13C HMQC' . . . 50749 1 14 'T2/R2 relaxation' . . . 50749 1 15 'T2/R2 relaxation' . . . 50749 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 $software_1 . . 50749 1 2 $software_2 . . 50749 1 3 $software_3 . . 50749 1 4 $software_4 . . 50749 1 5 $software_5 . . 50749 1 6 $software_6 . . 50749 1 7 $software_7 . . 50749 1 8 $software_8 . . 50749 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 1 1 MET HE1 H 1 2.091 0.005 . 1 . . . . . 1 MET ME . 50749 1 2 . 1 . 1 1 1 MET HE2 H 1 2.091 0.005 . 1 . . . . . 1 MET ME . 50749 1 3 . 1 . 1 1 1 MET HE3 H 1 2.091 0.005 . 1 . . . . . 1 MET ME . 50749 1 4 . 1 . 1 1 1 MET CE C 13 18.218 0.02 . 1 . . . . . 1 MET CE . 50749 1 5 . 1 . 1 5 5 MET HE1 H 1 2.116 0.005 . 1 . . . . . 5 MET ME . 50749 1 6 . 1 . 1 5 5 MET HE2 H 1 2.116 0.005 . 1 . . . . . 5 MET ME . 50749 1 7 . 1 . 1 5 5 MET HE3 H 1 2.116 0.005 . 1 . . . . . 5 MET ME . 50749 1 8 . 1 . 1 5 5 MET CE C 13 17.685 0.02 . 1 . . . . . 5 MET CE . 50749 1 9 . 1 . 1 8 8 LEU HD21 H 1 0.767 0.005 . 1 . . . . . 8 LEU MD2 . 50749 1 10 . 1 . 1 8 8 LEU HD22 H 1 0.767 0.005 . 1 . . . . . 8 LEU MD2 . 50749 1 11 . 1 . 1 8 8 LEU HD23 H 1 0.767 0.005 . 1 . . . . . 8 LEU MD2 . 50749 1 12 . 1 . 1 8 8 LEU CD2 C 13 23.356 0.02 . 1 . . . . . 8 LEU CD2 . 50749 1 13 . 1 . 1 10 10 ALA HB1 H 1 1.513 0.005 . 1 . . . . . 10 ALA MB . 50749 1 14 . 1 . 1 10 10 ALA HB2 H 1 1.513 0.005 . 1 . . . . . 10 ALA MB . 50749 1 15 . 1 . 1 10 10 ALA HB3 H 1 1.513 0.005 . 1 . . . . . 10 ALA MB . 50749 1 16 . 1 . 1 10 10 ALA CB C 13 18.406 0.02 . 1 . . . . . 10 ALA CB . 50749 1 17 . 1 . 1 11 11 ALA HB1 H 1 1.575 0.005 . 1 . . . . . 11 ALA MB . 50749 1 18 . 1 . 1 11 11 ALA HB2 H 1 1.575 0.005 . 1 . . . . . 11 ALA MB . 50749 1 19 . 1 . 1 11 11 ALA HB3 H 1 1.575 0.005 . 1 . . . . . 11 ALA MB . 50749 1 20 . 1 . 1 11 11 ALA CB C 13 19.671 0.02 . 1 . . . . . 11 ALA CB . 50749 1 21 . 1 . 1 12 12 ALA HB1 H 1 1.386 0.005 . 1 . . . . . 12 ALA MB . 50749 1 22 . 1 . 1 12 12 ALA HB2 H 1 1.386 0.005 . 1 . . . . . 12 ALA MB . 50749 1 23 . 1 . 1 12 12 ALA HB3 H 1 1.386 0.005 . 1 . . . . . 12 ALA MB . 50749 1 24 . 1 . 1 12 12 ALA CB C 13 19.251 0.02 . 1 . . . . . 12 ALA CB . 50749 1 25 . 1 . 1 14 14 ALA HB1 H 1 1.610 0.005 . 1 . . . . . 14 ALA MB . 50749 1 26 . 1 . 1 14 14 ALA HB2 H 1 1.610 0.005 . 1 . . . . . 14 ALA MB . 50749 1 27 . 1 . 1 14 14 ALA HB3 H 1 1.610 0.005 . 1 . . . . . 14 ALA MB . 50749 1 28 . 1 . 1 14 14 ALA CB C 13 18.494 0.02 . 1 . . . . . 14 ALA CB . 50749 1 29 . 1 . 1 16 16 VAL HG21 H 1 0.992 0.005 . 1 . . . . . 16 VAL MG2 . 50749 1 30 . 1 . 1 16 16 VAL HG22 H 1 0.992 0.005 . 1 . . . . . 16 VAL MG2 . 50749 1 31 . 1 . 1 16 16 VAL HG23 H 1 0.992 0.005 . 1 . . . . . 16 VAL MG2 . 50749 1 32 . 1 . 1 16 16 VAL CG2 C 13 24.056 0.02 . 1 . . . . . 16 VAL CG2 . 50749 1 33 . 1 . 1 19 19 MET HE1 H 1 2.044 0.005 . 1 . . . . . 19 MET ME . 50749 1 34 . 1 . 1 19 19 MET HE2 H 1 2.044 0.005 . 1 . . . . . 19 MET ME . 50749 1 35 . 1 . 1 19 19 MET HE3 H 1 2.044 0.005 . 1 . . . . . 19 MET ME . 50749 1 36 . 1 . 1 19 19 MET CE C 13 21.168 0.02 . 1 . . . . . 19 MET CE . 50749 1 37 . 1 . 1 22 22 ALA HB1 H 1 1.377 0.005 . 1 . . . . . 22 ALA MB . 50749 1 38 . 1 . 1 22 22 ALA HB2 H 1 1.377 0.005 . 1 . . . . . 22 ALA MB . 50749 1 39 . 1 . 1 22 22 ALA HB3 H 1 1.377 0.005 . 1 . . . . . 22 ALA MB . 50749 1 40 . 1 . 1 22 22 ALA CB C 13 20.141 0.02 . 1 . . . . . 22 ALA CB . 50749 1 41 . 1 . 1 24 24 VAL HG21 H 1 1.113 0.005 . 1 . . . . . 24 VAL MG2 . 50749 1 42 . 1 . 1 24 24 VAL HG22 H 1 1.113 0.005 . 1 . . . . . 24 VAL MG2 . 50749 1 43 . 1 . 1 24 24 VAL HG23 H 1 1.113 0.005 . 1 . . . . . 24 VAL MG2 . 50749 1 44 . 1 . 1 24 24 VAL CG2 C 13 23.899 0.02 . 1 . . . . . 24 VAL CG2 . 50749 1 45 . 1 . 1 27 27 ALA HB1 H 1 1.710 0.005 . 1 . . . . . 27 ALA MB . 50749 1 46 . 1 . 1 27 27 ALA HB2 H 1 1.710 0.005 . 1 . . . . . 27 ALA MB . 50749 1 47 . 1 . 1 27 27 ALA HB3 H 1 1.710 0.005 . 1 . . . . . 27 ALA MB . 50749 1 48 . 1 . 1 27 27 ALA CB C 13 18.683 0.02 . 1 . . . . . 27 ALA CB . 50749 1 49 . 1 . 1 29 29 ILE HD11 H 1 0.845 0.005 . 1 . . . . . 29 ILE MD . 50749 1 50 . 1 . 1 29 29 ILE HD12 H 1 0.845 0.005 . 1 . . . . . 29 ILE MD . 50749 1 51 . 1 . 1 29 29 ILE HD13 H 1 0.845 0.005 . 1 . . . . . 29 ILE MD . 50749 1 52 . 1 . 1 29 29 ILE CD1 C 13 14.906 0.02 . 1 . . . . . 29 ILE CD1 . 50749 1 53 . 1 . 1 31 31 THR HG21 H 1 1.274 0.005 . 1 . . . . . 31 THR MG . 50749 1 54 . 1 . 1 31 31 THR HG22 H 1 1.274 0.005 . 1 . . . . . 31 THR MG . 50749 1 55 . 1 . 1 31 31 THR HG23 H 1 1.274 0.005 . 1 . . . . . 31 THR MG . 50749 1 56 . 1 . 1 31 31 THR CG2 C 13 22.131 0.02 . 1 . . . . . 31 THR CG2 . 50749 1 57 . 1 . 1 33 33 ILE HD11 H 1 0.794 0.005 . 1 . . . . . 33 ILE MD . 50749 1 58 . 1 . 1 33 33 ILE HD12 H 1 0.794 0.005 . 1 . . . . . 33 ILE MD . 50749 1 59 . 1 . 1 33 33 ILE HD13 H 1 0.794 0.005 . 1 . . . . . 33 ILE MD . 50749 1 60 . 1 . 1 33 33 ILE CD1 C 13 12.153 0.02 . 1 . . . . . 33 ILE CD1 . 50749 1 61 . 1 . 1 34 34 ALA HB1 H 1 1.517 0.005 . 1 . . . . . 34 ALA MB . 50749 1 62 . 1 . 1 34 34 ALA HB2 H 1 1.517 0.005 . 1 . . . . . 34 ALA MB . 50749 1 63 . 1 . 1 34 34 ALA HB3 H 1 1.517 0.005 . 1 . . . . . 34 ALA MB . 50749 1 64 . 1 . 1 34 34 ALA CB C 13 18.375 0.02 . 1 . . . . . 34 ALA CB . 50749 1 65 . 1 . 1 37 37 VAL HG21 H 1 1.142 0.005 . 1 . . . . . 37 VAL MG2 . 50749 1 66 . 1 . 1 37 37 VAL HG22 H 1 1.142 0.005 . 1 . . . . . 37 VAL MG2 . 50749 1 67 . 1 . 1 37 37 VAL HG23 H 1 1.142 0.005 . 1 . . . . . 37 VAL MG2 . 50749 1 68 . 1 . 1 37 37 VAL CG2 C 13 23.564 0.02 . 1 . . . . . 37 VAL CG2 . 50749 1 69 . 1 . 1 38 38 MET HE1 H 1 2.035 0.005 . 1 . . . . . 38 MET ME . 50749 1 70 . 1 . 1 38 38 MET HE2 H 1 2.035 0.005 . 1 . . . . . 38 MET ME . 50749 1 71 . 1 . 1 38 38 MET HE3 H 1 2.035 0.005 . 1 . . . . . 38 MET ME . 50749 1 72 . 1 . 1 38 38 MET CE C 13 17.881 0.02 . 1 . . . . . 38 MET CE . 50749 1 73 . 1 . 1 39 39 VAL HG21 H 1 0.719 0.005 . 1 . . . . . 39 VAL MG2 . 50749 1 74 . 1 . 1 39 39 VAL HG22 H 1 0.719 0.005 . 1 . . . . . 39 VAL MG2 . 50749 1 75 . 1 . 1 39 39 VAL HG23 H 1 0.719 0.005 . 1 . . . . . 39 VAL MG2 . 50749 1 76 . 1 . 1 39 39 VAL CG2 C 13 23.416 0.02 . 1 . . . . . 39 VAL CG2 . 50749 1 77 . 1 . 1 44 44 THR HG21 H 1 1.150 0.005 . 1 . . . . . 44 THR MG . 50749 1 78 . 1 . 1 44 44 THR HG22 H 1 1.150 0.005 . 1 . . . . . 44 THR MG . 50749 1 79 . 1 . 1 44 44 THR HG23 H 1 1.150 0.005 . 1 . . . . . 44 THR MG . 50749 1 80 . 1 . 1 44 44 THR CG2 C 13 21.967 0.02 . 1 . . . . . 44 THR CG2 . 50749 1 81 . 1 . 1 47 47 ILE HD11 H 1 0.770 0.005 . 1 . . . . . 47 ILE MD . 50749 1 82 . 1 . 1 47 47 ILE HD12 H 1 0.770 0.005 . 1 . . . . . 47 ILE MD . 50749 1 83 . 1 . 1 47 47 ILE HD13 H 1 0.770 0.005 . 1 . . . . . 47 ILE MD . 50749 1 84 . 1 . 1 47 47 ILE CD1 C 13 14.976 0.02 . 1 . . . . . 47 ILE CD1 . 50749 1 85 . 1 . 1 51 51 ALA HB1 H 1 1.527 0.005 . 1 . . . . . 51 ALA MB . 50749 1 86 . 1 . 1 51 51 ALA HB2 H 1 1.527 0.005 . 1 . . . . . 51 ALA MB . 50749 1 87 . 1 . 1 51 51 ALA HB3 H 1 1.527 0.005 . 1 . . . . . 51 ALA MB . 50749 1 88 . 1 . 1 51 51 ALA CB C 13 21.499 0.02 . 1 . . . . . 51 ALA CB . 50749 1 89 . 1 . 1 52 52 ILE HD11 H 1 0.507 0.005 . 1 . . . . . 52 ILE MD . 50749 1 90 . 1 . 1 52 52 ILE HD12 H 1 0.507 0.005 . 1 . . . . . 52 ILE MD . 50749 1 91 . 1 . 1 52 52 ILE HD13 H 1 0.507 0.005 . 1 . . . . . 52 ILE MD . 50749 1 92 . 1 . 1 52 52 ILE CD1 C 13 14.001 0.02 . 1 . . . . . 52 ILE CD1 . 50749 1 93 . 1 . 1 53 53 MET HE1 H 1 2.091 0.005 . 1 . . . . . 53 MET ME . 50749 1 94 . 1 . 1 53 53 MET HE2 H 1 2.091 0.005 . 1 . . . . . 53 MET ME . 50749 1 95 . 1 . 1 53 53 MET HE3 H 1 2.091 0.005 . 1 . . . . . 53 MET ME . 50749 1 96 . 1 . 1 53 53 MET CE C 13 17.807 0.02 . 1 . . . . . 53 MET CE . 50749 1 97 . 1 . 1 55 55 VAL HG21 H 1 0.952 0.005 . 1 . . . . . 55 VAL MG2 . 50749 1 98 . 1 . 1 55 55 VAL HG22 H 1 0.952 0.005 . 1 . . . . . 55 VAL MG2 . 50749 1 99 . 1 . 1 55 55 VAL HG23 H 1 0.952 0.005 . 1 . . . . . 55 VAL MG2 . 50749 1 100 . 1 . 1 55 55 VAL CG2 C 13 22.537 0.02 . 1 . . . . . 55 VAL CG2 . 50749 1 101 . 1 . 1 58 58 LEU HD21 H 1 0.769 0.005 . 1 . . . . . 58 LEU MD2 . 50749 1 102 . 1 . 1 58 58 LEU HD22 H 1 0.769 0.005 . 1 . . . . . 58 LEU MD2 . 50749 1 103 . 1 . 1 58 58 LEU HD23 H 1 0.769 0.005 . 1 . . . . . 58 LEU MD2 . 50749 1 104 . 1 . 1 58 58 LEU CD2 C 13 22.521 0.02 . 1 . . . . . 58 LEU CD2 . 50749 1 105 . 1 . 1 60 60 ALA HB1 H 1 1.393 0.005 . 1 . . . . . 60 ALA MB . 50749 1 106 . 1 . 1 60 60 ALA HB2 H 1 1.393 0.005 . 1 . . . . . 60 ALA MB . 50749 1 107 . 1 . 1 60 60 ALA HB3 H 1 1.393 0.005 . 1 . . . . . 60 ALA MB . 50749 1 108 . 1 . 1 60 60 ALA CB C 13 21.749 0.02 . 1 . . . . . 60 ALA CB . 50749 1 109 . 1 . 1 61 61 LEU HD21 H 1 0.732 0.005 . 1 . . . . . 61 LEU MD2 . 50749 1 110 . 1 . 1 61 61 LEU HD22 H 1 0.732 0.005 . 1 . . . . . 61 LEU MD2 . 50749 1 111 . 1 . 1 61 61 LEU HD23 H 1 0.732 0.005 . 1 . . . . . 61 LEU MD2 . 50749 1 112 . 1 . 1 61 61 LEU CD2 C 13 26.668 0.02 . 1 . . . . . 61 LEU CD2 . 50749 1 113 . 1 . 1 64 64 LEU HD21 H 1 0.637 0.005 . 1 . . . . . 64 LEU MD2 . 50749 1 114 . 1 . 1 64 64 LEU HD22 H 1 0.637 0.005 . 1 . . . . . 64 LEU MD2 . 50749 1 115 . 1 . 1 64 64 LEU HD23 H 1 0.637 0.005 . 1 . . . . . 64 LEU MD2 . 50749 1 116 . 1 . 1 64 64 LEU CD2 C 13 22.293 0.02 . 1 . . . . . 64 LEU CD2 . 50749 1 117 . 1 . 1 65 65 THR HG21 H 1 1.084 0.005 . 1 . . . . . 65 THR MG . 50749 1 118 . 1 . 1 65 65 THR HG22 H 1 1.084 0.005 . 1 . . . . . 65 THR MG . 50749 1 119 . 1 . 1 65 65 THR HG23 H 1 1.084 0.005 . 1 . . . . . 65 THR MG . 50749 1 120 . 1 . 1 65 65 THR CG2 C 13 22.379 0.02 . 1 . . . . . 65 THR CG2 . 50749 1 121 . 1 . 1 66 66 ILE HD11 H 1 0.811 0.005 . 1 . . . . . 66 ILE MD . 50749 1 122 . 1 . 1 66 66 ILE HD12 H 1 0.811 0.005 . 1 . . . . . 66 ILE MD . 50749 1 123 . 1 . 1 66 66 ILE HD13 H 1 0.811 0.005 . 1 . . . . . 66 ILE MD . 50749 1 124 . 1 . 1 66 66 ILE CD1 C 13 12.703 0.02 . 1 . . . . . 66 ILE CD1 . 50749 1 125 . 1 . 1 71 71 ALA HB1 H 1 1.480 0.005 . 1 . . . . . 71 ALA MB . 50749 1 126 . 1 . 1 71 71 ALA HB2 H 1 1.480 0.005 . 1 . . . . . 71 ALA MB . 50749 1 127 . 1 . 1 71 71 ALA HB3 H 1 1.480 0.005 . 1 . . . . . 71 ALA MB . 50749 1 128 . 1 . 1 71 71 ALA CB C 13 18.802 0.02 . 1 . . . . . 71 ALA CB . 50749 1 129 . 1 . 1 72 72 VAL HG21 H 1 1.128 0.005 . 1 . . . . . 72 VAL MG2 . 50749 1 130 . 1 . 1 72 72 VAL HG22 H 1 1.128 0.005 . 1 . . . . . 72 VAL MG2 . 50749 1 131 . 1 . 1 72 72 VAL HG23 H 1 1.128 0.005 . 1 . . . . . 72 VAL MG2 . 50749 1 132 . 1 . 1 72 72 VAL CG2 C 13 24.568 0.02 . 1 . . . . . 72 VAL CG2 . 50749 1 133 . 1 . 1 73 73 LEU HD21 H 1 0.882 0.005 . 1 . . . . . 73 LEU MD2 . 50749 1 134 . 1 . 1 73 73 LEU HD22 H 1 0.882 0.005 . 1 . . . . . 73 LEU MD2 . 50749 1 135 . 1 . 1 73 73 LEU HD23 H 1 0.882 0.005 . 1 . . . . . 73 LEU MD2 . 50749 1 136 . 1 . 1 73 73 LEU CD2 C 13 24.977 0.02 . 1 . . . . . 73 LEU CD2 . 50749 1 137 . 1 . 1 76 76 THR HG21 H 1 1.203 0.005 . 1 . . . . . 76 THR MG . 50749 1 138 . 1 . 1 76 76 THR HG22 H 1 1.203 0.005 . 1 . . . . . 76 THR MG . 50749 1 139 . 1 . 1 76 76 THR HG23 H 1 1.203 0.005 . 1 . . . . . 76 THR MG . 50749 1 140 . 1 . 1 76 76 THR CG2 C 13 21.480 0.02 . 1 . . . . . 76 THR CG2 . 50749 1 141 . 1 . 1 77 77 VAL HG21 H 1 0.619 0.005 . 1 . . . . . 77 VAL MG2 . 50749 1 142 . 1 . 1 77 77 VAL HG22 H 1 0.619 0.005 . 1 . . . . . 77 VAL MG2 . 50749 1 143 . 1 . 1 77 77 VAL HG23 H 1 0.619 0.005 . 1 . . . . . 77 VAL MG2 . 50749 1 144 . 1 . 1 77 77 VAL CG2 C 13 23.168 0.02 . 1 . . . . . 77 VAL CG2 . 50749 1 145 . 1 . 1 78 78 VAL HG21 H 1 1.119 0.005 . 1 . . . . . 78 VAL MG2 . 50749 1 146 . 1 . 1 78 78 VAL HG22 H 1 1.119 0.005 . 1 . . . . . 78 VAL MG2 . 50749 1 147 . 1 . 1 78 78 VAL HG23 H 1 1.119 0.005 . 1 . . . . . 78 VAL MG2 . 50749 1 148 . 1 . 1 78 78 VAL CG2 C 13 22.947 0.02 . 1 . . . . . 78 VAL CG2 . 50749 1 149 . 1 . 1 79 79 LEU HD21 H 1 0.635 0.005 . 1 . . . . . 79 LEU MD2 . 50749 1 150 . 1 . 1 79 79 LEU HD22 H 1 0.635 0.005 . 1 . . . . . 79 LEU MD2 . 50749 1 151 . 1 . 1 79 79 LEU HD23 H 1 0.635 0.005 . 1 . . . . . 79 LEU MD2 . 50749 1 152 . 1 . 1 79 79 LEU CD2 C 13 26.584 0.02 . 1 . . . . . 79 LEU CD2 . 50749 1 153 . 1 . 1 81 81 LEU HD21 H 1 0.755 0.005 . 1 . . . . . 81 LEU MD2 . 50749 1 154 . 1 . 1 81 81 LEU HD22 H 1 0.755 0.005 . 1 . . . . . 81 LEU MD2 . 50749 1 155 . 1 . 1 81 81 LEU HD23 H 1 0.755 0.005 . 1 . . . . . 81 LEU MD2 . 50749 1 156 . 1 . 1 81 81 LEU CD2 C 13 23.624 0.02 . 1 . . . . . 81 LEU CD2 . 50749 1 157 . 1 . 1 85 85 LEU HD21 H 1 0.568 0.005 . 1 . . . . . 85 LEU MD2 . 50749 1 158 . 1 . 1 85 85 LEU HD22 H 1 0.568 0.005 . 1 . . . . . 85 LEU MD2 . 50749 1 159 . 1 . 1 85 85 LEU HD23 H 1 0.568 0.005 . 1 . . . . . 85 LEU MD2 . 50749 1 160 . 1 . 1 85 85 LEU CD2 C 13 23.119 0.02 . 1 . . . . . 85 LEU CD2 . 50749 1 161 . 1 . 1 87 87 THR HG21 H 1 1.288 0.005 . 1 . . . . . 87 THR MG . 50749 1 162 . 1 . 1 87 87 THR HG22 H 1 1.288 0.005 . 1 . . . . . 87 THR MG . 50749 1 163 . 1 . 1 87 87 THR HG23 H 1 1.288 0.005 . 1 . . . . . 87 THR MG . 50749 1 164 . 1 . 1 87 87 THR CG2 C 13 23.257 0.02 . 1 . . . . . 87 THR CG2 . 50749 1 165 . 1 . 1 89 89 MET HE1 H 1 1.837 0.005 . 1 . . . . . 89 MET ME . 50749 1 166 . 1 . 1 89 89 MET HE2 H 1 1.837 0.005 . 1 . . . . . 89 MET ME . 50749 1 167 . 1 . 1 89 89 MET HE3 H 1 1.837 0.005 . 1 . . . . . 89 MET ME . 50749 1 168 . 1 . 1 89 89 MET CE C 13 17.620 0.02 . 1 . . . . . 89 MET CE . 50749 1 169 . 1 . 1 91 91 LEU HD21 H 1 0.836 0.005 . 1 . . . . . 91 LEU MD2 . 50749 1 170 . 1 . 1 91 91 LEU HD22 H 1 0.836 0.005 . 1 . . . . . 91 LEU MD2 . 50749 1 171 . 1 . 1 91 91 LEU HD23 H 1 0.836 0.005 . 1 . . . . . 91 LEU MD2 . 50749 1 172 . 1 . 1 91 91 LEU CD2 C 13 26.766 0.02 . 1 . . . . . 91 LEU CD2 . 50749 1 173 . 1 . 1 94 94 ALA HB1 H 1 1.250 0.005 . 1 . . . . . 94 ALA MB . 50749 1 174 . 1 . 1 94 94 ALA HB2 H 1 1.250 0.005 . 1 . . . . . 94 ALA MB . 50749 1 175 . 1 . 1 94 94 ALA HB3 H 1 1.250 0.005 . 1 . . . . . 94 ALA MB . 50749 1 176 . 1 . 1 94 94 ALA CB C 13 18.814 0.02 . 1 . . . . . 94 ALA CB . 50749 1 177 . 1 . 1 96 96 THR HG21 H 1 1.007 0.005 . 1 . . . . . 96 THR MG . 50749 1 178 . 1 . 1 96 96 THR HG22 H 1 1.007 0.005 . 1 . . . . . 96 THR MG . 50749 1 179 . 1 . 1 96 96 THR HG23 H 1 1.007 0.005 . 1 . . . . . 96 THR MG . 50749 1 180 . 1 . 1 96 96 THR CG2 C 13 21.649 0.02 . 1 . . . . . 96 THR CG2 . 50749 1 181 . 1 . 1 97 97 LEU HD21 H 1 -0.017 0.005 . 1 . . . . . 97 LEU MD2 . 50749 1 182 . 1 . 1 97 97 LEU HD22 H 1 -0.017 0.005 . 1 . . . . . 97 LEU MD2 . 50749 1 183 . 1 . 1 97 97 LEU HD23 H 1 -0.017 0.005 . 1 . . . . . 97 LEU MD2 . 50749 1 184 . 1 . 1 97 97 LEU CD2 C 13 22.976 0.02 . 1 . . . . . 97 LEU CD2 . 50749 1 185 . 1 . 1 98 98 LEU HD21 H 1 0.708 0.005 . 1 . . . . . 98 LEU MD2 . 50749 1 186 . 1 . 1 98 98 LEU HD22 H 1 0.708 0.005 . 1 . . . . . 98 LEU MD2 . 50749 1 187 . 1 . 1 98 98 LEU HD23 H 1 0.708 0.005 . 1 . . . . . 98 LEU MD2 . 50749 1 188 . 1 . 1 98 98 LEU CD2 C 13 26.060 0.02 . 1 . . . . . 98 LEU CD2 . 50749 1 189 . 1 . 1 100 100 VAL HG21 H 1 0.182 0.005 . 1 . . . . . 100 VAL MG2 . 50749 1 190 . 1 . 1 100 100 VAL HG22 H 1 0.182 0.005 . 1 . . . . . 100 VAL MG2 . 50749 1 191 . 1 . 1 100 100 VAL HG23 H 1 0.182 0.005 . 1 . . . . . 100 VAL MG2 . 50749 1 192 . 1 . 1 100 100 VAL CG2 C 13 20.600 0.02 . 1 . . . . . 100 VAL CG2 . 50749 1 193 . 1 . 1 105 105 THR HG21 H 1 1.176 0.005 . 1 . . . . . 105 THR MG . 50749 1 194 . 1 . 1 105 105 THR HG22 H 1 1.176 0.005 . 1 . . . . . 105 THR MG . 50749 1 195 . 1 . 1 105 105 THR HG23 H 1 1.176 0.005 . 1 . . . . . 105 THR MG . 50749 1 196 . 1 . 1 105 105 THR CG2 C 13 23.072 0.02 . 1 . . . . . 105 THR CG2 . 50749 1 197 . 1 . 1 107 107 LEU HD21 H 1 0.791 0.005 . 1 . . . . . 107 LEU MD2 . 50749 1 198 . 1 . 1 107 107 LEU HD22 H 1 0.791 0.005 . 1 . . . . . 107 LEU MD2 . 50749 1 199 . 1 . 1 107 107 LEU HD23 H 1 0.791 0.005 . 1 . . . . . 107 LEU MD2 . 50749 1 200 . 1 . 1 107 107 LEU CD2 C 13 25.655 0.02 . 1 . . . . . 107 LEU CD2 . 50749 1 201 . 1 . 1 110 110 THR HG21 H 1 0.835 0.005 . 1 . . . . . 110 THR MG . 50749 1 202 . 1 . 1 110 110 THR HG22 H 1 0.835 0.005 . 1 . . . . . 110 THR MG . 50749 1 203 . 1 . 1 110 110 THR HG23 H 1 0.835 0.005 . 1 . . . . . 110 THR MG . 50749 1 204 . 1 . 1 110 110 THR CG2 C 13 24.901 0.02 . 1 . . . . . 110 THR CG2 . 50749 1 205 . 1 . 1 111 111 ALA HB1 H 1 0.514 0.005 . 1 . . . . . 111 ALA MB . 50749 1 206 . 1 . 1 111 111 ALA HB2 H 1 0.514 0.005 . 1 . . . . . 111 ALA MB . 50749 1 207 . 1 . 1 111 111 ALA HB3 H 1 0.514 0.005 . 1 . . . . . 111 ALA MB . 50749 1 208 . 1 . 1 111 111 ALA CB C 13 16.884 0.02 . 1 . . . . . 111 ALA CB . 50749 1 209 . 1 . 1 112 112 LEU HD21 H 1 0.669 0.005 . 1 . . . . . 112 LEU MD2 . 50749 1 210 . 1 . 1 112 112 LEU HD22 H 1 0.669 0.005 . 1 . . . . . 112 LEU MD2 . 50749 1 211 . 1 . 1 112 112 LEU HD23 H 1 0.669 0.005 . 1 . . . . . 112 LEU MD2 . 50749 1 212 . 1 . 1 112 112 LEU CD2 C 13 22.987 0.02 . 1 . . . . . 112 LEU CD2 . 50749 1 213 . 1 . 1 114 114 VAL HG21 H 1 0.722 0.005 . 1 . . . . . 114 VAL MG2 . 50749 1 214 . 1 . 1 114 114 VAL HG22 H 1 0.722 0.005 . 1 . . . . . 114 VAL MG2 . 50749 1 215 . 1 . 1 114 114 VAL HG23 H 1 0.722 0.005 . 1 . . . . . 114 VAL MG2 . 50749 1 216 . 1 . 1 114 114 VAL CG2 C 13 22.809 0.02 . 1 . . . . . 114 VAL CG2 . 50749 1 217 . 1 . 1 117 117 LEU HD21 H 1 1.113 0.005 . 1 . . . . . 117 LEU MD2 . 50749 1 218 . 1 . 1 117 117 LEU HD22 H 1 1.113 0.005 . 1 . . . . . 117 LEU MD2 . 50749 1 219 . 1 . 1 117 117 LEU HD23 H 1 1.113 0.005 . 1 . . . . . 117 LEU MD2 . 50749 1 220 . 1 . 1 117 117 LEU CD2 C 13 23.900 0.02 . 1 . . . . . 117 LEU CD2 . 50749 1 221 . 1 . 1 125 125 LEU HD21 H 1 1.010 0.005 . 1 . . . . . 125 LEU MD2 . 50749 1 222 . 1 . 1 125 125 LEU HD22 H 1 1.010 0.005 . 1 . . . . . 125 LEU MD2 . 50749 1 223 . 1 . 1 125 125 LEU HD23 H 1 1.010 0.005 . 1 . . . . . 125 LEU MD2 . 50749 1 224 . 1 . 1 125 125 LEU CD2 C 13 29.119 0.02 . 1 . . . . . 125 LEU CD2 . 50749 1 225 . 1 . 1 128 128 MET HE1 H 1 1.650 0.005 . 1 . . . . . 128 MET ME . 50749 1 226 . 1 . 1 128 128 MET HE2 H 1 1.650 0.005 . 1 . . . . . 128 MET ME . 50749 1 227 . 1 . 1 128 128 MET HE3 H 1 1.650 0.005 . 1 . . . . . 128 MET ME . 50749 1 228 . 1 . 1 128 128 MET CE C 13 16.909 0.02 . 1 . . . . . 128 MET CE . 50749 1 229 . 1 . 1 129 129 LEU HD21 H 1 0.838 0.005 . 1 . . . . . 129 LEU MD2 . 50749 1 230 . 1 . 1 129 129 LEU HD22 H 1 0.838 0.005 . 1 . . . . . 129 LEU MD2 . 50749 1 231 . 1 . 1 129 129 LEU HD23 H 1 0.838 0.005 . 1 . . . . . 129 LEU MD2 . 50749 1 232 . 1 . 1 129 129 LEU CD2 C 13 25.669 0.02 . 1 . . . . . 129 LEU CD2 . 50749 1 233 . 1 . 1 130 130 MET HE1 H 1 1.903 0.005 . 1 . . . . . 130 MET ME . 50749 1 234 . 1 . 1 130 130 MET HE2 H 1 1.903 0.005 . 1 . . . . . 130 MET ME . 50749 1 235 . 1 . 1 130 130 MET HE3 H 1 1.903 0.005 . 1 . . . . . 130 MET ME . 50749 1 236 . 1 . 1 130 130 MET CE C 13 18.903 0.02 . 1 . . . . . 130 MET CE . 50749 1 237 . 1 . 1 135 135 THR HG21 H 1 0.877 0.005 . 1 . . . . . 135 THR MG . 50749 1 238 . 1 . 1 135 135 THR HG22 H 1 0.877 0.005 . 1 . . . . . 135 THR MG . 50749 1 239 . 1 . 1 135 135 THR HG23 H 1 0.877 0.005 . 1 . . . . . 135 THR MG . 50749 1 240 . 1 . 1 135 135 THR CG2 C 13 22.927 0.02 . 1 . . . . . 135 THR CG2 . 50749 1 241 . 1 . 1 137 137 ALA HB1 H 1 1.446 0.005 . 1 . . . . . 137 ALA MB . 50749 1 242 . 1 . 1 137 137 ALA HB2 H 1 1.446 0.005 . 1 . . . . . 137 ALA MB . 50749 1 243 . 1 . 1 137 137 ALA HB3 H 1 1.446 0.005 . 1 . . . . . 137 ALA MB . 50749 1 244 . 1 . 1 137 137 ALA CB C 13 18.499 0.02 . 1 . . . . . 137 ALA CB . 50749 1 245 . 1 . 1 139 139 THR HG21 H 1 1.199 0.005 . 1 . . . . . 139 THR MG . 50749 1 246 . 1 . 1 139 139 THR HG22 H 1 1.199 0.005 . 1 . . . . . 139 THR MG . 50749 1 247 . 1 . 1 139 139 THR HG23 H 1 1.199 0.005 . 1 . . . . . 139 THR MG . 50749 1 248 . 1 . 1 139 139 THR CG2 C 13 21.818 0.02 . 1 . . . . . 139 THR CG2 . 50749 1 249 . 1 . 1 143 143 LEU HD21 H 1 0.970 0.005 . 1 . . . . . 143 LEU MD2 . 50749 1 250 . 1 . 1 143 143 LEU HD22 H 1 0.970 0.005 . 1 . . . . . 143 LEU MD2 . 50749 1 251 . 1 . 1 143 143 LEU HD23 H 1 0.970 0.005 . 1 . . . . . 143 LEU MD2 . 50749 1 252 . 1 . 1 143 143 LEU CD2 C 13 24.057 0.02 . 1 . . . . . 143 LEU CD2 . 50749 1 253 . 1 . 1 145 145 ALA HB1 H 1 1.264 0.005 . 1 . . . . . 145 ALA MB . 50749 1 254 . 1 . 1 145 145 ALA HB2 H 1 1.264 0.005 . 1 . . . . . 145 ALA MB . 50749 1 255 . 1 . 1 145 145 ALA HB3 H 1 1.264 0.005 . 1 . . . . . 145 ALA MB . 50749 1 256 . 1 . 1 145 145 ALA CB C 13 20.022 0.02 . 1 . . . . . 145 ALA CB . 50749 1 257 . 1 . 1 150 150 LEU HD21 H 1 0.802 0.005 . 1 . . . . . 150 LEU MD2 . 50749 1 258 . 1 . 1 150 150 LEU HD22 H 1 0.802 0.005 . 1 . . . . . 150 LEU MD2 . 50749 1 259 . 1 . 1 150 150 LEU HD23 H 1 0.802 0.005 . 1 . . . . . 150 LEU MD2 . 50749 1 260 . 1 . 1 150 150 LEU CD2 C 13 25.391 0.02 . 1 . . . . . 150 LEU CD2 . 50749 1 261 . 1 . 1 153 153 VAL HG21 H 1 0.971 0.005 . 1 . . . . . 153 VAL MG2 . 50749 1 262 . 1 . 1 153 153 VAL HG22 H 1 0.971 0.005 . 1 . . . . . 153 VAL MG2 . 50749 1 263 . 1 . 1 153 153 VAL HG23 H 1 0.971 0.005 . 1 . . . . . 153 VAL MG2 . 50749 1 264 . 1 . 1 153 153 VAL CG2 C 13 18.626 0.02 . 1 . . . . . 153 VAL CG2 . 50749 1 265 . 1 . 1 158 158 VAL HG21 H 1 1.019 0.005 . 1 . . . . . 158 VAL MG2 . 50749 1 266 . 1 . 1 158 158 VAL HG22 H 1 1.019 0.005 . 1 . . . . . 158 VAL MG2 . 50749 1 267 . 1 . 1 158 158 VAL HG23 H 1 1.019 0.005 . 1 . . . . . 158 VAL MG2 . 50749 1 268 . 1 . 1 158 158 VAL CG2 C 13 22.545 0.02 . 1 . . . . . 158 VAL CG2 . 50749 1 269 . 1 . 1 160 160 LEU HD21 H 1 0.683 0.005 . 1 . . . . . 160 LEU MD2 . 50749 1 270 . 1 . 1 160 160 LEU HD22 H 1 0.683 0.005 . 1 . . . . . 160 LEU MD2 . 50749 1 271 . 1 . 1 160 160 LEU HD23 H 1 0.683 0.005 . 1 . . . . . 160 LEU MD2 . 50749 1 272 . 1 . 1 160 160 LEU CD2 C 13 27.023 0.02 . 1 . . . . . 160 LEU CD2 . 50749 1 273 . 1 . 1 161 161 MET HE1 H 1 1.824 0.005 . 1 . . . . . 161 MET ME . 50749 1 274 . 1 . 1 161 161 MET HE2 H 1 1.824 0.005 . 1 . . . . . 161 MET ME . 50749 1 275 . 1 . 1 161 161 MET HE3 H 1 1.824 0.005 . 1 . . . . . 161 MET ME . 50749 1 276 . 1 . 1 161 161 MET CE C 13 16.343 0.02 . 1 . . . . . 161 MET CE . 50749 1 277 . 1 . 1 165 165 VAL HG21 H 1 0.930 0.005 . 1 . . . . . 165 VAL MG2 . 50749 1 278 . 1 . 1 165 165 VAL HG22 H 1 0.930 0.005 . 1 . . . . . 165 VAL MG2 . 50749 1 279 . 1 . 1 165 165 VAL HG23 H 1 0.930 0.005 . 1 . . . . . 165 VAL MG2 . 50749 1 280 . 1 . 1 165 165 VAL CG2 C 13 19.015 0.02 . 1 . . . . . 165 VAL CG2 . 50749 1 281 . 1 . 1 168 168 ILE HD11 H 1 0.794 0.005 . 1 . . . . . 168 ILE MD . 50749 1 282 . 1 . 1 168 168 ILE HD12 H 1 0.794 0.005 . 1 . . . . . 168 ILE MD . 50749 1 283 . 1 . 1 168 168 ILE HD13 H 1 0.794 0.005 . 1 . . . . . 168 ILE MD . 50749 1 284 . 1 . 1 168 168 ILE CD1 C 13 15.173 0.02 . 1 . . . . . 168 ILE CD1 . 50749 1 285 . 1 . 1 169 169 LEU HD21 H 1 0.907 0.005 . 1 . . . . . 169 LEU MD2 . 50749 1 286 . 1 . 1 169 169 LEU HD22 H 1 0.907 0.005 . 1 . . . . . 169 LEU MD2 . 50749 1 287 . 1 . 1 169 169 LEU HD23 H 1 0.907 0.005 . 1 . . . . . 169 LEU MD2 . 50749 1 288 . 1 . 1 169 169 LEU CD2 C 13 22.997 0.02 . 1 . . . . . 169 LEU CD2 . 50749 1 289 . 1 . 1 172 172 THR HG21 H 1 1.144 0.005 . 1 . . . . . 172 THR MG . 50749 1 290 . 1 . 1 172 172 THR HG22 H 1 1.144 0.005 . 1 . . . . . 172 THR MG . 50749 1 291 . 1 . 1 172 172 THR HG23 H 1 1.144 0.005 . 1 . . . . . 172 THR MG . 50749 1 292 . 1 . 1 172 172 THR CG2 C 13 22.547 0.02 . 1 . . . . . 172 THR CG2 . 50749 1 293 . 1 . 1 173 173 LEU HD21 H 1 0.824 0.005 . 1 . . . . . 173 LEU MD2 . 50749 1 294 . 1 . 1 173 173 LEU HD22 H 1 0.824 0.005 . 1 . . . . . 173 LEU MD2 . 50749 1 295 . 1 . 1 173 173 LEU HD23 H 1 0.824 0.005 . 1 . . . . . 173 LEU MD2 . 50749 1 296 . 1 . 1 173 173 LEU CD2 C 13 22.587 0.02 . 1 . . . . . 173 LEU CD2 . 50749 1 297 . 1 . 1 176 176 ALA HB1 H 1 0.974 0.005 . 1 . . . . . 176 ALA MB . 50749 1 298 . 1 . 1 176 176 ALA HB2 H 1 0.974 0.005 . 1 . . . . . 176 ALA MB . 50749 1 299 . 1 . 1 176 176 ALA HB3 H 1 0.974 0.005 . 1 . . . . . 176 ALA MB . 50749 1 300 . 1 . 1 176 176 ALA CB C 13 20.724 0.02 . 1 . . . . . 176 ALA CB . 50749 1 301 . 1 . 1 177 177 ALA HB1 H 1 1.346 0.005 . 1 . . . . . 177 ALA MB . 50749 1 302 . 1 . 1 177 177 ALA HB2 H 1 1.346 0.005 . 1 . . . . . 177 ALA MB . 50749 1 303 . 1 . 1 177 177 ALA HB3 H 1 1.346 0.005 . 1 . . . . . 177 ALA MB . 50749 1 304 . 1 . 1 177 177 ALA CB C 13 22.318 0.02 . 1 . . . . . 177 ALA CB . 50749 1 305 . 1 . 1 179 179 ALA HB1 H 1 1.189 0.005 . 1 . . . . . 179 ALA MB . 50749 1 306 . 1 . 1 179 179 ALA HB2 H 1 1.189 0.005 . 1 . . . . . 179 ALA MB . 50749 1 307 . 1 . 1 179 179 ALA HB3 H 1 1.189 0.005 . 1 . . . . . 179 ALA MB . 50749 1 308 . 1 . 1 179 179 ALA CB C 13 18.748 0.02 . 1 . . . . . 179 ALA CB . 50749 1 309 . 1 . 1 183 183 ALA HB1 H 1 1.489 0.005 . 1 . . . . . 183 ALA MB . 50749 1 310 . 1 . 1 183 183 ALA HB2 H 1 1.489 0.005 . 1 . . . . . 183 ALA MB . 50749 1 311 . 1 . 1 183 183 ALA HB3 H 1 1.489 0.005 . 1 . . . . . 183 ALA MB . 50749 1 312 . 1 . 1 183 183 ALA CB C 13 18.550 0.02 . 1 . . . . . 183 ALA CB . 50749 1 313 . 1 . 1 187 187 ALA HB1 H 1 1.337 0.005 . 1 . . . . . 187 ALA MB . 50749 1 314 . 1 . 1 187 187 ALA HB2 H 1 1.337 0.005 . 1 . . . . . 187 ALA MB . 50749 1 315 . 1 . 1 187 187 ALA HB3 H 1 1.337 0.005 . 1 . . . . . 187 ALA MB . 50749 1 316 . 1 . 1 187 187 ALA CB C 13 22.779 0.02 . 1 . . . . . 187 ALA CB . 50749 1 317 . 1 . 1 194 194 ILE HD11 H 1 0.558 0.005 . 1 . . . . . 194 ILE MD . 50749 1 318 . 1 . 1 194 194 ILE HD12 H 1 0.558 0.005 . 1 . . . . . 194 ILE MD . 50749 1 319 . 1 . 1 194 194 ILE HD13 H 1 0.558 0.005 . 1 . . . . . 194 ILE MD . 50749 1 320 . 1 . 1 194 194 ILE CD1 C 13 16.322 0.02 . 1 . . . . . 194 ILE CD1 . 50749 1 321 . 1 . 1 196 196 THR HG21 H 1 1.172 0.005 . 1 . . . . . 196 THR MG . 50749 1 322 . 1 . 1 196 196 THR HG22 H 1 1.172 0.005 . 1 . . . . . 196 THR MG . 50749 1 323 . 1 . 1 196 196 THR HG23 H 1 1.172 0.005 . 1 . . . . . 196 THR MG . 50749 1 324 . 1 . 1 196 196 THR CG2 C 13 22.934 0.02 . 1 . . . . . 196 THR CG2 . 50749 1 325 . 1 . 1 197 197 ALA HB1 H 1 1.359 0.005 . 1 . . . . . 197 ALA MB . 50749 1 326 . 1 . 1 197 197 ALA HB2 H 1 1.359 0.005 . 1 . . . . . 197 ALA MB . 50749 1 327 . 1 . 1 197 197 ALA HB3 H 1 1.359 0.005 . 1 . . . . . 197 ALA MB . 50749 1 328 . 1 . 1 197 197 ALA CB C 13 18.341 0.02 . 1 . . . . . 197 ALA CB . 50749 1 329 . 1 . 1 198 198 LEU HD21 H 1 0.574 0.005 . 1 . . . . . 198 LEU MD2 . 50749 1 330 . 1 . 1 198 198 LEU HD22 H 1 0.574 0.005 . 1 . . . . . 198 LEU MD2 . 50749 1 331 . 1 . 1 198 198 LEU HD23 H 1 0.574 0.005 . 1 . . . . . 198 LEU MD2 . 50749 1 332 . 1 . 1 198 198 LEU CD2 C 13 24.790 0.02 . 1 . . . . . 198 LEU CD2 . 50749 1 333 . 1 . 1 204 204 LEU HD21 H 1 1.009 0.005 . 1 . . . . . 204 LEU MD2 . 50749 1 334 . 1 . 1 204 204 LEU HD22 H 1 1.009 0.005 . 1 . . . . . 204 LEU MD2 . 50749 1 335 . 1 . 1 204 204 LEU HD23 H 1 1.009 0.005 . 1 . . . . . 204 LEU MD2 . 50749 1 336 . 1 . 1 204 204 LEU CD2 C 13 28.072 0.02 . 1 . . . . . 204 LEU CD2 . 50749 1 337 . 1 . 1 207 207 LEU HD21 H 1 0.443 0.005 . 1 . . . . . 207 LEU MD2 . 50749 1 338 . 1 . 1 207 207 LEU HD22 H 1 0.443 0.005 . 1 . . . . . 207 LEU MD2 . 50749 1 339 . 1 . 1 207 207 LEU HD23 H 1 0.443 0.005 . 1 . . . . . 207 LEU MD2 . 50749 1 340 . 1 . 1 207 207 LEU CD2 C 13 23.749 0.02 . 1 . . . . . 207 LEU CD2 . 50749 1 341 . 1 . 1 208 208 VAL HG21 H 1 0.936 0.005 . 1 . . . . . 208 VAL MG2 . 50749 1 342 . 1 . 1 208 208 VAL HG22 H 1 0.936 0.005 . 1 . . . . . 208 VAL MG2 . 50749 1 343 . 1 . 1 208 208 VAL HG23 H 1 0.936 0.005 . 1 . . . . . 208 VAL MG2 . 50749 1 344 . 1 . 1 208 208 VAL CG2 C 13 24.891 0.02 . 1 . . . . . 208 VAL CG2 . 50749 1 345 . 1 . 1 215 215 MET HE1 H 1 1.727 0.005 . 1 . . . . . 215 MET ME . 50749 1 346 . 1 . 1 215 215 MET HE2 H 1 1.727 0.005 . 1 . . . . . 215 MET ME . 50749 1 347 . 1 . 1 215 215 MET HE3 H 1 1.727 0.005 . 1 . . . . . 215 MET ME . 50749 1 348 . 1 . 1 215 215 MET CE C 13 17.864 0.02 . 1 . . . . . 215 MET CE . 50749 1 349 . 1 . 1 217 217 VAL HG21 H 1 0.706 0.005 . 1 . . . . . 217 VAL MG2 . 50749 1 350 . 1 . 1 217 217 VAL HG22 H 1 0.706 0.005 . 1 . . . . . 217 VAL MG2 . 50749 1 351 . 1 . 1 217 217 VAL HG23 H 1 0.706 0.005 . 1 . . . . . 217 VAL MG2 . 50749 1 352 . 1 . 1 217 217 VAL CG2 C 13 22.685 0.02 . 1 . . . . . 217 VAL CG2 . 50749 1 353 . 1 . 1 223 223 LEU HD21 H 1 0.813 0.005 . 1 . . . . . 223 LEU MD2 . 50749 1 354 . 1 . 1 223 223 LEU HD22 H 1 0.813 0.005 . 1 . . . . . 223 LEU MD2 . 50749 1 355 . 1 . 1 223 223 LEU HD23 H 1 0.813 0.005 . 1 . . . . . 223 LEU MD2 . 50749 1 356 . 1 . 1 223 223 LEU CD2 C 13 25.455 0.02 . 1 . . . . . 223 LEU CD2 . 50749 1 357 . 1 . 1 225 225 ALA HB1 H 1 1.500 0.005 . 1 . . . . . 225 ALA MB . 50749 1 358 . 1 . 1 225 225 ALA HB2 H 1 1.500 0.005 . 1 . . . . . 225 ALA MB . 50749 1 359 . 1 . 1 225 225 ALA HB3 H 1 1.500 0.005 . 1 . . . . . 225 ALA MB . 50749 1 360 . 1 . 1 225 225 ALA CB C 13 18.915 0.02 . 1 . . . . . 225 ALA CB . 50749 1 361 . 1 . 1 226 226 THR HG21 H 1 1.155 0.005 . 1 . . . . . 226 THR MG . 50749 1 362 . 1 . 1 226 226 THR HG22 H 1 1.155 0.005 . 1 . . . . . 226 THR MG . 50749 1 363 . 1 . 1 226 226 THR HG23 H 1 1.155 0.005 . 1 . . . . . 226 THR MG . 50749 1 364 . 1 . 1 226 226 THR CG2 C 13 22.697 0.02 . 1 . . . . . 226 THR CG2 . 50749 1 365 . 1 . 1 227 227 ILE HD11 H 1 0.880 0.005 . 1 . . . . . 227 ILE MD . 50749 1 366 . 1 . 1 227 227 ILE HD12 H 1 0.880 0.005 . 1 . . . . . 227 ILE MD . 50749 1 367 . 1 . 1 227 227 ILE HD13 H 1 0.880 0.005 . 1 . . . . . 227 ILE MD . 50749 1 368 . 1 . 1 227 227 ILE CD1 C 13 13.044 0.02 . 1 . . . . . 227 ILE CD1 . 50749 1 369 . 1 . 1 231 231 VAL HG21 H 1 0.384 0.005 . 1 . . . . . 231 VAL MG2 . 50749 1 370 . 1 . 1 231 231 VAL HG22 H 1 0.384 0.005 . 1 . . . . . 231 VAL MG2 . 50749 1 371 . 1 . 1 231 231 VAL HG23 H 1 0.384 0.005 . 1 . . . . . 231 VAL MG2 . 50749 1 372 . 1 . 1 231 231 VAL CG2 C 13 23.178 0.02 . 1 . . . . . 231 VAL CG2 . 50749 1 373 . 1 . 1 232 232 LEU HD21 H 1 0.413 0.005 . 1 . . . . . 232 LEU MD2 . 50749 1 374 . 1 . 1 232 232 LEU HD22 H 1 0.413 0.005 . 1 . . . . . 232 LEU MD2 . 50749 1 375 . 1 . 1 232 232 LEU HD23 H 1 0.413 0.005 . 1 . . . . . 232 LEU MD2 . 50749 1 376 . 1 . 1 232 232 LEU CD2 C 13 23.653 0.02 . 1 . . . . . 232 LEU CD2 . 50749 1 377 . 1 . 1 233 233 ALA HB1 H 1 1.265 0.005 . 1 . . . . . 233 ALA MB . 50749 1 378 . 1 . 1 233 233 ALA HB2 H 1 1.265 0.005 . 1 . . . . . 233 ALA MB . 50749 1 379 . 1 . 1 233 233 ALA HB3 H 1 1.265 0.005 . 1 . . . . . 233 ALA MB . 50749 1 380 . 1 . 1 233 233 ALA CB C 13 18.583 0.02 . 1 . . . . . 233 ALA CB . 50749 1 381 . 1 . 1 235 235 MET HE1 H 1 1.807 0.005 . 1 . . . . . 235 MET ME . 50749 1 382 . 1 . 1 235 235 MET HE2 H 1 1.807 0.005 . 1 . . . . . 235 MET ME . 50749 1 383 . 1 . 1 235 235 MET HE3 H 1 1.807 0.005 . 1 . . . . . 235 MET ME . 50749 1 384 . 1 . 1 235 235 MET CE C 13 17.275 0.02 . 1 . . . . . 235 MET CE . 50749 1 385 . 1 . 1 240 240 ILE HD11 H 1 0.496 0.005 . 1 . . . . . 240 ILE MD . 50749 1 386 . 1 . 1 240 240 ILE HD12 H 1 0.496 0.005 . 1 . . . . . 240 ILE MD . 50749 1 387 . 1 . 1 240 240 ILE HD13 H 1 0.496 0.005 . 1 . . . . . 240 ILE MD . 50749 1 388 . 1 . 1 240 240 ILE CD1 C 13 14.902 0.02 . 1 . . . . . 240 ILE CD1 . 50749 1 389 . 1 . 1 243 243 LEU HD21 H 1 0.565 0.005 . 1 . . . . . 243 LEU MD2 . 50749 1 390 . 1 . 1 243 243 LEU HD22 H 1 0.565 0.005 . 1 . . . . . 243 LEU MD2 . 50749 1 391 . 1 . 1 243 243 LEU HD23 H 1 0.565 0.005 . 1 . . . . . 243 LEU MD2 . 50749 1 392 . 1 . 1 243 243 LEU CD2 C 13 27.712 0.02 . 1 . . . . . 243 LEU CD2 . 50749 1 393 . 1 . 1 244 244 MET HE1 H 1 2.072 0.005 . 1 . . . . . 244 MET ME . 50749 1 394 . 1 . 1 244 244 MET HE2 H 1 2.072 0.005 . 1 . . . . . 244 MET ME . 50749 1 395 . 1 . 1 244 244 MET HE3 H 1 2.072 0.005 . 1 . . . . . 244 MET ME . 50749 1 396 . 1 . 1 244 244 MET CE C 13 18.902 0.02 . 1 . . . . . 244 MET CE . 50749 1 397 . 1 . 1 246 246 VAL HG21 H 1 0.294 0.005 . 1 . . . . . 246 VAL MG2 . 50749 1 398 . 1 . 1 246 246 VAL HG22 H 1 0.294 0.005 . 1 . . . . . 246 VAL MG2 . 50749 1 399 . 1 . 1 246 246 VAL HG23 H 1 0.294 0.005 . 1 . . . . . 246 VAL MG2 . 50749 1 400 . 1 . 1 246 246 VAL CG2 C 13 19.964 0.02 . 1 . . . . . 246 VAL CG2 . 50749 1 401 . 1 . 1 250 250 THR HG21 H 1 1.357 0.005 . 1 . . . . . 250 THR MG . 50749 1 402 . 1 . 1 250 250 THR HG22 H 1 1.357 0.005 . 1 . . . . . 250 THR MG . 50749 1 403 . 1 . 1 250 250 THR HG23 H 1 1.357 0.005 . 1 . . . . . 250 THR MG . 50749 1 404 . 1 . 1 250 250 THR CG2 C 13 22.314 0.02 . 1 . . . . . 250 THR CG2 . 50749 1 405 . 1 . 1 259 259 LEU HD21 H 1 0.818 0.005 . 1 . . . . . 259 LEU MD2 . 50749 1 406 . 1 . 1 259 259 LEU HD22 H 1 0.818 0.005 . 1 . . . . . 259 LEU MD2 . 50749 1 407 . 1 . 1 259 259 LEU HD23 H 1 0.818 0.005 . 1 . . . . . 259 LEU MD2 . 50749 1 408 . 1 . 1 259 259 LEU CD2 C 13 27.833 0.02 . 1 . . . . . 259 LEU CD2 . 50749 1 409 . 1 . 1 260 260 ALA HB1 H 1 1.477 0.005 . 1 . . . . . 260 ALA MB . 50749 1 410 . 1 . 1 260 260 ALA HB2 H 1 1.477 0.005 . 1 . . . . . 260 ALA MB . 50749 1 411 . 1 . 1 260 260 ALA HB3 H 1 1.477 0.005 . 1 . . . . . 260 ALA MB . 50749 1 412 . 1 . 1 260 260 ALA CB C 13 24.436 0.02 . 1 . . . . . 260 ALA CB . 50749 1 413 . 1 . 1 263 263 THR HG21 H 1 0.848 0.005 . 1 . . . . . 263 THR MG . 50749 1 414 . 1 . 1 263 263 THR HG22 H 1 0.848 0.005 . 1 . . . . . 263 THR MG . 50749 1 415 . 1 . 1 263 263 THR HG23 H 1 0.848 0.005 . 1 . . . . . 263 THR MG . 50749 1 416 . 1 . 1 263 263 THR CG2 C 13 23.020 0.02 . 1 . . . . . 263 THR CG2 . 50749 1 417 . 1 . 1 264 264 VAL HG21 H 1 0.810 0.005 . 1 . . . . . 264 VAL MG2 . 50749 1 418 . 1 . 1 264 264 VAL HG22 H 1 0.810 0.005 . 1 . . . . . 264 VAL MG2 . 50749 1 419 . 1 . 1 264 264 VAL HG23 H 1 0.810 0.005 . 1 . . . . . 264 VAL MG2 . 50749 1 420 . 1 . 1 264 264 VAL CG2 C 13 21.106 0.02 . 1 . . . . . 264 VAL CG2 . 50749 1 421 . 1 . 1 266 266 VAL HG21 H 1 0.818 0.005 . 1 . . . . . 266 VAL MG2 . 50749 1 422 . 1 . 1 266 266 VAL HG22 H 1 0.818 0.005 . 1 . . . . . 266 VAL MG2 . 50749 1 423 . 1 . 1 266 266 VAL HG23 H 1 0.818 0.005 . 1 . . . . . 266 VAL MG2 . 50749 1 424 . 1 . 1 266 266 VAL CG2 C 13 21.085 0.02 . 1 . . . . . 266 VAL CG2 . 50749 1 425 . 1 . 1 275 275 ALA HB1 H 1 1.351 0.005 . 1 . . . . . 275 ALA MB . 50749 1 426 . 1 . 1 275 275 ALA HB2 H 1 1.351 0.005 . 1 . . . . . 275 ALA MB . 50749 1 427 . 1 . 1 275 275 ALA HB3 H 1 1.351 0.005 . 1 . . . . . 275 ALA MB . 50749 1 428 . 1 . 1 275 275 ALA CB C 13 22.690 0.02 . 1 . . . . . 275 ALA CB . 50749 1 429 . 1 . 1 279 279 VAL HG21 H 1 0.873 0.005 . 1 . . . . . 279 VAL MG2 . 50749 1 430 . 1 . 1 279 279 VAL HG22 H 1 0.873 0.005 . 1 . . . . . 279 VAL MG2 . 50749 1 431 . 1 . 1 279 279 VAL HG23 H 1 0.873 0.005 . 1 . . . . . 279 VAL MG2 . 50749 1 432 . 1 . 1 279 279 VAL CG2 C 13 21.110 0.02 . 1 . . . . . 279 VAL CG2 . 50749 1 433 . 1 . 1 280 280 LEU HD21 H 1 0.907 0.005 . 1 . . . . . 280 LEU MD2 . 50749 1 434 . 1 . 1 280 280 LEU HD22 H 1 0.907 0.005 . 1 . . . . . 280 LEU MD2 . 50749 1 435 . 1 . 1 280 280 LEU HD23 H 1 0.907 0.005 . 1 . . . . . 280 LEU MD2 . 50749 1 436 . 1 . 1 280 280 LEU CD2 C 13 24.335 0.02 . 1 . . . . . 280 LEU CD2 . 50749 1 437 . 1 . 1 281 281 LEU HD21 H 1 0.639 0.005 . 1 . . . . . 281 LEU MD2 . 50749 1 438 . 1 . 1 281 281 LEU HD22 H 1 0.639 0.005 . 1 . . . . . 281 LEU MD2 . 50749 1 439 . 1 . 1 281 281 LEU HD23 H 1 0.639 0.005 . 1 . . . . . 281 LEU MD2 . 50749 1 440 . 1 . 1 281 281 LEU CD2 C 13 27.248 0.02 . 1 . . . . . 281 LEU CD2 . 50749 1 441 . 1 . 1 282 282 LEU HD21 H 1 0.794 0.005 . 1 . . . . . 282 LEU MD2 . 50749 1 442 . 1 . 1 282 282 LEU HD22 H 1 0.794 0.005 . 1 . . . . . 282 LEU MD2 . 50749 1 443 . 1 . 1 282 282 LEU HD23 H 1 0.794 0.005 . 1 . . . . . 282 LEU MD2 . 50749 1 444 . 1 . 1 282 282 LEU CD2 C 13 25.530 0.02 . 1 . . . . . 282 LEU CD2 . 50749 1 445 . 1 . 1 286 286 ALA HB1 H 1 1.357 0.005 . 1 . . . . . 286 ALA MB . 50749 1 446 . 1 . 1 286 286 ALA HB2 H 1 1.357 0.005 . 1 . . . . . 286 ALA MB . 50749 1 447 . 1 . 1 286 286 ALA HB3 H 1 1.357 0.005 . 1 . . . . . 286 ALA MB . 50749 1 448 . 1 . 1 286 286 ALA CB C 13 19.799 0.02 . 1 . . . . . 286 ALA CB . 50749 1 449 . 1 . 1 291 291 ALA HB1 H 1 1.436 0.005 . 1 . . . . . 291 ALA MB . 50749 1 450 . 1 . 1 291 291 ALA HB2 H 1 1.436 0.005 . 1 . . . . . 291 ALA MB . 50749 1 451 . 1 . 1 291 291 ALA HB3 H 1 1.436 0.005 . 1 . . . . . 291 ALA MB . 50749 1 452 . 1 . 1 291 291 ALA CB C 13 19.484 0.02 . 1 . . . . . 291 ALA CB . 50749 1 453 . 1 . 1 293 293 MET HE1 H 1 1.879 0.005 . 1 . . . . . 293 MET ME . 50749 1 454 . 1 . 1 293 293 MET HE2 H 1 1.879 0.005 . 1 . . . . . 293 MET ME . 50749 1 455 . 1 . 1 293 293 MET HE3 H 1 1.879 0.005 . 1 . . . . . 293 MET ME . 50749 1 456 . 1 . 1 293 293 MET CE C 13 16.983 0.02 . 1 . . . . . 293 MET CE . 50749 1 457 . 1 . 1 299 299 ILE HD11 H 1 0.736 0.005 . 1 . . . . . 299 ILE MD . 50749 1 458 . 1 . 1 299 299 ILE HD12 H 1 0.736 0.005 . 1 . . . . . 299 ILE MD . 50749 1 459 . 1 . 1 299 299 ILE HD13 H 1 0.736 0.005 . 1 . . . . . 299 ILE MD . 50749 1 460 . 1 . 1 299 299 ILE CD1 C 13 14.588 0.02 . 1 . . . . . 299 ILE CD1 . 50749 1 461 . 1 . 1 307 307 THR HG21 H 1 0.893 0.005 . 1 . . . . . 307 THR MG . 50749 1 462 . 1 . 1 307 307 THR HG22 H 1 0.893 0.005 . 1 . . . . . 307 THR MG . 50749 1 463 . 1 . 1 307 307 THR HG23 H 1 0.893 0.005 . 1 . . . . . 307 THR MG . 50749 1 464 . 1 . 1 307 307 THR CG2 C 13 23.513 0.02 . 1 . . . . . 307 THR CG2 . 50749 1 465 . 1 . 1 310 310 LEU HD21 H 1 1.085 0.005 . 1 . . . . . 310 LEU MD2 . 50749 1 466 . 1 . 1 310 310 LEU HD22 H 1 1.085 0.005 . 1 . . . . . 310 LEU MD2 . 50749 1 467 . 1 . 1 310 310 LEU HD23 H 1 1.085 0.005 . 1 . . . . . 310 LEU MD2 . 50749 1 468 . 1 . 1 310 310 LEU CD2 C 13 25.162 0.02 . 1 . . . . . 310 LEU CD2 . 50749 1 469 . 1 . 1 312 312 ILE HD11 H 1 0.896 0.005 . 1 . . . . . 312 ILE MD . 50749 1 470 . 1 . 1 312 312 ILE HD12 H 1 0.896 0.005 . 1 . . . . . 312 ILE MD . 50749 1 471 . 1 . 1 312 312 ILE HD13 H 1 0.896 0.005 . 1 . . . . . 312 ILE MD . 50749 1 472 . 1 . 1 312 312 ILE CD1 C 13 16.253 0.02 . 1 . . . . . 312 ILE CD1 . 50749 1 473 . 1 . 1 314 314 LEU HD21 H 1 0.849 0.005 . 1 . . . . . 314 LEU MD2 . 50749 1 474 . 1 . 1 314 314 LEU HD22 H 1 0.849 0.005 . 1 . . . . . 314 LEU MD2 . 50749 1 475 . 1 . 1 314 314 LEU HD23 H 1 0.849 0.005 . 1 . . . . . 314 LEU MD2 . 50749 1 476 . 1 . 1 314 314 LEU CD2 C 13 22.721 0.02 . 1 . . . . . 314 LEU CD2 . 50749 1 477 . 1 . 1 316 316 VAL HG21 H 1 1.102 0.005 . 1 . . . . . 316 VAL MG2 . 50749 1 478 . 1 . 1 316 316 VAL HG22 H 1 1.102 0.005 . 1 . . . . . 316 VAL MG2 . 50749 1 479 . 1 . 1 316 316 VAL HG23 H 1 1.102 0.005 . 1 . . . . . 316 VAL MG2 . 50749 1 480 . 1 . 1 316 316 VAL CG2 C 13 23.516 0.02 . 1 . . . . . 316 VAL CG2 . 50749 1 481 . 1 . 1 317 317 LEU HD21 H 1 1.159 0.005 . 1 . . . . . 317 LEU MD2 . 50749 1 482 . 1 . 1 317 317 LEU HD22 H 1 1.159 0.005 . 1 . . . . . 317 LEU MD2 . 50749 1 483 . 1 . 1 317 317 LEU HD23 H 1 1.159 0.005 . 1 . . . . . 317 LEU MD2 . 50749 1 484 . 1 . 1 317 317 LEU CD2 C 13 27.009 0.02 . 1 . . . . . 317 LEU CD2 . 50749 1 485 . 1 . 1 318 318 LEU HD21 H 1 0.996 0.005 . 1 . . . . . 318 LEU MD2 . 50749 1 486 . 1 . 1 318 318 LEU HD22 H 1 0.996 0.005 . 1 . . . . . 318 LEU MD2 . 50749 1 487 . 1 . 1 318 318 LEU HD23 H 1 0.996 0.005 . 1 . . . . . 318 LEU MD2 . 50749 1 488 . 1 . 1 318 318 LEU CD2 C 13 27.159 0.02 . 1 . . . . . 318 LEU CD2 . 50749 1 489 . 1 . 1 320 320 THR HG21 H 1 0.888 0.005 . 1 . . . . . 320 THR MG . 50749 1 490 . 1 . 1 320 320 THR HG22 H 1 0.888 0.005 . 1 . . . . . 320 THR MG . 50749 1 491 . 1 . 1 320 320 THR HG23 H 1 0.888 0.005 . 1 . . . . . 320 THR MG . 50749 1 492 . 1 . 1 320 320 THR CG2 C 13 21.007 0.02 . 1 . . . . . 320 THR CG2 . 50749 1 493 . 1 . 1 321 321 MET HE1 H 1 1.594 0.005 . 1 . . . . . 321 MET ME . 50749 1 494 . 1 . 1 321 321 MET HE2 H 1 1.594 0.005 . 1 . . . . . 321 MET ME . 50749 1 495 . 1 . 1 321 321 MET HE3 H 1 1.594 0.005 . 1 . . . . . 321 MET ME . 50749 1 496 . 1 . 1 321 321 MET CE C 13 16.774 0.02 . 1 . . . . . 321 MET CE . 50749 1 497 . 1 . 1 327 327 THR HG21 H 1 0.930 0.005 . 1 . . . . . 327 THR MG . 50749 1 498 . 1 . 1 327 327 THR HG22 H 1 0.930 0.005 . 1 . . . . . 327 THR MG . 50749 1 499 . 1 . 1 327 327 THR HG23 H 1 0.930 0.005 . 1 . . . . . 327 THR MG . 50749 1 500 . 1 . 1 327 327 THR CG2 C 13 21.926 0.02 . 1 . . . . . 327 THR CG2 . 50749 1 501 . 1 . 1 328 328 LEU HD21 H 1 0.282 0.005 . 1 . . . . . 328 LEU MD2 . 50749 1 502 . 1 . 1 328 328 LEU HD22 H 1 0.282 0.005 . 1 . . . . . 328 LEU MD2 . 50749 1 503 . 1 . 1 328 328 LEU HD23 H 1 0.282 0.005 . 1 . . . . . 328 LEU MD2 . 50749 1 504 . 1 . 1 328 328 LEU CD2 C 13 26.175 0.02 . 1 . . . . . 328 LEU CD2 . 50749 1 505 . 1 . 1 330 330 LEU HD21 H 1 0.658 0.005 . 1 . . . . . 330 LEU MD2 . 50749 1 506 . 1 . 1 330 330 LEU HD22 H 1 0.658 0.005 . 1 . . . . . 330 LEU MD2 . 50749 1 507 . 1 . 1 330 330 LEU HD23 H 1 0.658 0.005 . 1 . . . . . 330 LEU MD2 . 50749 1 508 . 1 . 1 330 330 LEU CD2 C 13 22.991 0.02 . 1 . . . . . 330 LEU CD2 . 50749 1 509 . 1 . 1 332 332 VAL HG21 H 1 0.797 0.005 . 1 . . . . . 332 VAL MG2 . 50749 1 510 . 1 . 1 332 332 VAL HG22 H 1 0.797 0.005 . 1 . . . . . 332 VAL MG2 . 50749 1 511 . 1 . 1 332 332 VAL HG23 H 1 0.797 0.005 . 1 . . . . . 332 VAL MG2 . 50749 1 512 . 1 . 1 332 332 VAL CG2 C 13 24.109 0.02 . 1 . . . . . 332 VAL CG2 . 50749 1 513 . 1 . 1 333 333 ILE HD11 H 1 0.672 0.005 . 1 . . . . . 333 ILE MD . 50749 1 514 . 1 . 1 333 333 ILE HD12 H 1 0.672 0.005 . 1 . . . . . 333 ILE MD . 50749 1 515 . 1 . 1 333 333 ILE HD13 H 1 0.672 0.005 . 1 . . . . . 333 ILE MD . 50749 1 516 . 1 . 1 333 333 ILE CD1 C 13 14.111 0.02 . 1 . . . . . 333 ILE CD1 . 50749 1 517 . 1 . 1 338 338 THR HG21 H 1 0.959 0.005 . 1 . . . . . 338 THR MG . 50749 1 518 . 1 . 1 338 338 THR HG22 H 1 0.959 0.005 . 1 . . . . . 338 THR MG . 50749 1 519 . 1 . 1 338 338 THR HG23 H 1 0.959 0.005 . 1 . . . . . 338 THR MG . 50749 1 520 . 1 . 1 338 338 THR CG2 C 13 23.107 0.02 . 1 . . . . . 338 THR CG2 . 50749 1 521 . 1 . 1 339 339 VAL HG21 H 1 0.617 0.005 . 1 . . . . . 339 VAL MG2 . 50749 1 522 . 1 . 1 339 339 VAL HG22 H 1 0.617 0.005 . 1 . . . . . 339 VAL MG2 . 50749 1 523 . 1 . 1 339 339 VAL HG23 H 1 0.617 0.005 . 1 . . . . . 339 VAL MG2 . 50749 1 524 . 1 . 1 339 339 VAL CG2 C 13 23.211 0.02 . 1 . . . . . 339 VAL CG2 . 50749 1 525 . 1 . 1 345 345 ALA HB1 H 1 1.497 0.005 . 1 . . . . . 345 ALA MB . 50749 1 526 . 1 . 1 345 345 ALA HB2 H 1 1.497 0.005 . 1 . . . . . 345 ALA MB . 50749 1 527 . 1 . 1 345 345 ALA HB3 H 1 1.497 0.005 . 1 . . . . . 345 ALA MB . 50749 1 528 . 1 . 1 345 345 ALA CB C 13 19.723 0.02 . 1 . . . . . 345 ALA CB . 50749 1 529 . 1 . 1 349 349 VAL HG21 H 1 0.240 0.005 . 1 . . . . . 349 VAL MG2 . 50749 1 530 . 1 . 1 349 349 VAL HG22 H 1 0.240 0.005 . 1 . . . . . 349 VAL MG2 . 50749 1 531 . 1 . 1 349 349 VAL HG23 H 1 0.240 0.005 . 1 . . . . . 349 VAL MG2 . 50749 1 532 . 1 . 1 349 349 VAL CG2 C 13 18.669 0.02 . 1 . . . . . 349 VAL CG2 . 50749 1 533 . 1 . 1 352 352 LEU HD21 H 1 0.504 0.005 . 1 . . . . . 352 LEU MD2 . 50749 1 534 . 1 . 1 352 352 LEU HD22 H 1 0.504 0.005 . 1 . . . . . 352 LEU MD2 . 50749 1 535 . 1 . 1 352 352 LEU HD23 H 1 0.504 0.005 . 1 . . . . . 352 LEU MD2 . 50749 1 536 . 1 . 1 352 352 LEU CD2 C 13 24.257 0.02 . 1 . . . . . 352 LEU CD2 . 50749 1 537 . 1 . 1 354 354 THR HG21 H 1 1.083 0.005 . 1 . . . . . 354 THR MG . 50749 1 538 . 1 . 1 354 354 THR HG22 H 1 1.083 0.005 . 1 . . . . . 354 THR MG . 50749 1 539 . 1 . 1 354 354 THR HG23 H 1 1.083 0.005 . 1 . . . . . 354 THR MG . 50749 1 540 . 1 . 1 354 354 THR CG2 C 13 23.732 0.02 . 1 . . . . . 354 THR CG2 . 50749 1 541 . 1 . 1 355 355 ALA HB1 H 1 1.524 0.005 . 1 . . . . . 355 ALA MB . 50749 1 542 . 1 . 1 355 355 ALA HB2 H 1 1.524 0.005 . 1 . . . . . 355 ALA MB . 50749 1 543 . 1 . 1 355 355 ALA HB3 H 1 1.524 0.005 . 1 . . . . . 355 ALA MB . 50749 1 544 . 1 . 1 355 355 ALA CB C 13 21.401 0.02 . 1 . . . . . 355 ALA CB . 50749 1 545 . 1 . 1 356 356 MET HE1 H 1 1.651 0.005 . 1 . . . . . 356 MET ME . 50749 1 546 . 1 . 1 356 356 MET HE2 H 1 1.651 0.005 . 1 . . . . . 356 MET ME . 50749 1 547 . 1 . 1 356 356 MET HE3 H 1 1.651 0.005 . 1 . . . . . 356 MET ME . 50749 1 548 . 1 . 1 356 356 MET CE C 13 19.571 0.02 . 1 . . . . . 356 MET CE . 50749 1 549 . 1 . 1 358 358 ALA HB1 H 1 1.776 0.005 . 1 . . . . . 358 ALA MB . 50749 1 550 . 1 . 1 358 358 ALA HB2 H 1 1.776 0.005 . 1 . . . . . 358 ALA MB . 50749 1 551 . 1 . 1 358 358 ALA HB3 H 1 1.776 0.005 . 1 . . . . . 358 ALA MB . 50749 1 552 . 1 . 1 358 358 ALA CB C 13 19.816 0.02 . 1 . . . . . 358 ALA CB . 50749 1 553 . 1 . 1 359 359 ALA HB1 H 1 1.294 0.005 . 1 . . . . . 359 ALA MB . 50749 1 554 . 1 . 1 359 359 ALA HB2 H 1 1.294 0.005 . 1 . . . . . 359 ALA MB . 50749 1 555 . 1 . 1 359 359 ALA HB3 H 1 1.294 0.005 . 1 . . . . . 359 ALA MB . 50749 1 556 . 1 . 1 359 359 ALA CB C 13 19.273 0.02 . 1 . . . . . 359 ALA CB . 50749 1 557 . 1 . 1 360 360 ILE HD11 H 1 0.951 0.005 . 1 . . . . . 360 ILE MD . 50749 1 558 . 1 . 1 360 360 ILE HD12 H 1 0.951 0.005 . 1 . . . . . 360 ILE MD . 50749 1 559 . 1 . 1 360 360 ILE HD13 H 1 0.951 0.005 . 1 . . . . . 360 ILE MD . 50749 1 560 . 1 . 1 360 360 ILE CD1 C 13 16.671 0.02 . 1 . . . . . 360 ILE CD1 . 50749 1 561 . 1 . 1 361 361 ALA HB1 H 1 1.434 0.005 . 1 . . . . . 361 ALA MB . 50749 1 562 . 1 . 1 361 361 ALA HB2 H 1 1.434 0.005 . 1 . . . . . 361 ALA MB . 50749 1 563 . 1 . 1 361 361 ALA HB3 H 1 1.434 0.005 . 1 . . . . . 361 ALA MB . 50749 1 564 . 1 . 1 361 361 ALA CB C 13 20.558 0.02 . 1 . . . . . 361 ALA CB . 50749 1 565 . 1 . 1 362 362 MET HE1 H 1 1.655 0.005 . 1 . . . . . 362 MET ME . 50749 1 566 . 1 . 1 362 362 MET HE2 H 1 1.655 0.005 . 1 . . . . . 362 MET ME . 50749 1 567 . 1 . 1 362 362 MET HE3 H 1 1.655 0.005 . 1 . . . . . 362 MET ME . 50749 1 568 . 1 . 1 362 362 MET CE C 13 18.260 0.02 . 1 . . . . . 362 MET CE . 50749 1 569 . 1 . 1 366 366 ALA HB1 H 1 1.767 0.005 . 1 . . . . . 366 ALA MB . 50749 1 570 . 1 . 1 366 366 ALA HB2 H 1 1.767 0.005 . 1 . . . . . 366 ALA MB . 50749 1 571 . 1 . 1 366 366 ALA HB3 H 1 1.767 0.005 . 1 . . . . . 366 ALA MB . 50749 1 572 . 1 . 1 366 366 ALA CB C 13 24.203 0.02 . 1 . . . . . 366 ALA CB . 50749 1 573 . 1 . 1 368 368 ALA HB1 H 1 1.208 0.005 . 1 . . . . . 368 ALA MB . 50749 1 574 . 1 . 1 368 368 ALA HB2 H 1 1.208 0.005 . 1 . . . . . 368 ALA MB . 50749 1 575 . 1 . 1 368 368 ALA HB3 H 1 1.208 0.005 . 1 . . . . . 368 ALA MB . 50749 1 576 . 1 . 1 368 368 ALA CB C 13 24.107 0.02 . 1 . . . . . 368 ALA CB . 50749 1 577 . 1 . 1 369 369 ILE HD11 H 1 0.086 0.005 . 1 . . . . . 369 ILE MD . 50749 1 578 . 1 . 1 369 369 ILE HD12 H 1 0.086 0.005 . 1 . . . . . 369 ILE MD . 50749 1 579 . 1 . 1 369 369 ILE HD13 H 1 0.086 0.005 . 1 . . . . . 369 ILE MD . 50749 1 580 . 1 . 1 369 369 ILE CD1 C 13 14.219 0.02 . 1 . . . . . 369 ILE CD1 . 50749 1 581 . 1 . 1 370 370 VAL HG21 H 1 0.677 0.005 . 1 . . . . . 370 VAL MG2 . 50749 1 582 . 1 . 1 370 370 VAL HG22 H 1 0.677 0.005 . 1 . . . . . 370 VAL MG2 . 50749 1 583 . 1 . 1 370 370 VAL HG23 H 1 0.677 0.005 . 1 . . . . . 370 VAL MG2 . 50749 1 584 . 1 . 1 370 370 VAL CG2 C 13 23.924 0.02 . 1 . . . . . 370 VAL CG2 . 50749 1 585 . 1 . 1 371 371 VAL HG21 H 1 0.989 0.005 . 1 . . . . . 371 VAL MG2 . 50749 1 586 . 1 . 1 371 371 VAL HG22 H 1 0.989 0.005 . 1 . . . . . 371 VAL MG2 . 50749 1 587 . 1 . 1 371 371 VAL HG23 H 1 0.989 0.005 . 1 . . . . . 371 VAL MG2 . 50749 1 588 . 1 . 1 371 371 VAL CG2 C 13 18.718 0.02 . 1 . . . . . 371 VAL CG2 . 50749 1 589 . 1 . 1 377 377 ALA HB1 H 1 1.192 0.005 . 1 . . . . . 377 ALA MB . 50749 1 590 . 1 . 1 377 377 ALA HB2 H 1 1.192 0.005 . 1 . . . . . 377 ALA MB . 50749 1 591 . 1 . 1 377 377 ALA HB3 H 1 1.192 0.005 . 1 . . . . . 377 ALA MB . 50749 1 592 . 1 . 1 377 377 ALA CB C 13 20.368 0.02 . 1 . . . . . 377 ALA CB . 50749 1 593 . 1 . 1 379 379 VAL HG21 H 1 0.967 0.005 . 1 . . . . . 379 VAL MG2 . 50749 1 594 . 1 . 1 379 379 VAL HG22 H 1 0.967 0.005 . 1 . . . . . 379 VAL MG2 . 50749 1 595 . 1 . 1 379 379 VAL HG23 H 1 0.967 0.005 . 1 . . . . . 379 VAL MG2 . 50749 1 596 . 1 . 1 379 379 VAL CG2 C 13 23.149 0.02 . 1 . . . . . 379 VAL CG2 . 50749 1 597 . 1 . 1 381 381 THR HG21 H 1 1.331 0.005 . 1 . . . . . 381 THR MG . 50749 1 598 . 1 . 1 381 381 THR HG22 H 1 1.331 0.005 . 1 . . . . . 381 THR MG . 50749 1 599 . 1 . 1 381 381 THR HG23 H 1 1.331 0.005 . 1 . . . . . 381 THR MG . 50749 1 600 . 1 . 1 381 381 THR CG2 C 13 22.096 0.02 . 1 . . . . . 381 THR CG2 . 50749 1 601 . 1 . 1 383 383 ALA HB1 H 1 1.438 0.005 . 1 . . . . . 383 ALA MB . 50749 1 602 . 1 . 1 383 383 ALA HB2 H 1 1.438 0.005 . 1 . . . . . 383 ALA MB . 50749 1 603 . 1 . 1 383 383 ALA HB3 H 1 1.438 0.005 . 1 . . . . . 383 ALA MB . 50749 1 604 . 1 . 1 383 383 ALA CB C 13 19.187 0.02 . 1 . . . . . 383 ALA CB . 50749 1 605 . 1 . 1 385 385 LEU HD21 H 1 0.955 0.005 . 1 . . . . . 385 LEU MD2 . 50749 1 606 . 1 . 1 385 385 LEU HD22 H 1 0.955 0.005 . 1 . . . . . 385 LEU MD2 . 50749 1 607 . 1 . 1 385 385 LEU HD23 H 1 0.955 0.005 . 1 . . . . . 385 LEU MD2 . 50749 1 608 . 1 . 1 385 385 LEU CD2 C 13 26.878 0.02 . 1 . . . . . 385 LEU CD2 . 50749 1 609 . 1 . 1 386 386 LEU HD21 H 1 0.956 0.005 . 1 . . . . . 386 LEU MD2 . 50749 1 610 . 1 . 1 386 386 LEU HD22 H 1 0.956 0.005 . 1 . . . . . 386 LEU MD2 . 50749 1 611 . 1 . 1 386 386 LEU HD23 H 1 0.956 0.005 . 1 . . . . . 386 LEU MD2 . 50749 1 612 . 1 . 1 386 386 LEU CD2 C 13 26.880 0.02 . 1 . . . . . 386 LEU CD2 . 50749 1 613 . 1 . 1 387 387 ALA HB1 H 1 1.571 0.005 . 1 . . . . . 387 ALA MB . 50749 1 614 . 1 . 1 387 387 ALA HB2 H 1 1.571 0.005 . 1 . . . . . 387 ALA MB . 50749 1 615 . 1 . 1 387 387 ALA HB3 H 1 1.571 0.005 . 1 . . . . . 387 ALA MB . 50749 1 616 . 1 . 1 387 387 ALA CB C 13 19.278 0.02 . 1 . . . . . 387 ALA CB . 50749 1 617 . 1 . 1 388 388 LEU HD21 H 1 -0.181 0.005 . 1 . . . . . 388 LEU MD2 . 50749 1 618 . 1 . 1 388 388 LEU HD22 H 1 -0.181 0.005 . 1 . . . . . 388 LEU MD2 . 50749 1 619 . 1 . 1 388 388 LEU HD23 H 1 -0.181 0.005 . 1 . . . . . 388 LEU MD2 . 50749 1 620 . 1 . 1 388 388 LEU CD2 C 13 22.374 0.02 . 1 . . . . . 388 LEU CD2 . 50749 1 621 . 1 . 1 392 392 ALA HB1 H 1 1.133 0.005 . 1 . . . . . 392 ALA MB . 50749 1 622 . 1 . 1 392 392 ALA HB2 H 1 1.133 0.005 . 1 . . . . . 392 ALA MB . 50749 1 623 . 1 . 1 392 392 ALA HB3 H 1 1.133 0.005 . 1 . . . . . 392 ALA MB . 50749 1 624 . 1 . 1 392 392 ALA CB C 13 18.807 0.02 . 1 . . . . . 392 ALA CB . 50749 1 625 . 1 . 1 394 394 VAL HG21 H 1 0.698 0.005 . 1 . . . . . 394 VAL MG2 . 50749 1 626 . 1 . 1 394 394 VAL HG22 H 1 0.698 0.005 . 1 . . . . . 394 VAL MG2 . 50749 1 627 . 1 . 1 394 394 VAL HG23 H 1 0.698 0.005 . 1 . . . . . 394 VAL MG2 . 50749 1 628 . 1 . 1 394 394 VAL CG2 C 13 20.025 0.02 . 1 . . . . . 394 VAL CG2 . 50749 1 629 . 1 . 1 395 395 VAL HG21 H 1 1.022 0.005 . 1 . . . . . 395 VAL MG2 . 50749 1 630 . 1 . 1 395 395 VAL HG22 H 1 1.022 0.005 . 1 . . . . . 395 VAL MG2 . 50749 1 631 . 1 . 1 395 395 VAL HG23 H 1 1.022 0.005 . 1 . . . . . 395 VAL MG2 . 50749 1 632 . 1 . 1 395 395 VAL CG2 C 13 22.774 0.02 . 1 . . . . . 395 VAL CG2 . 50749 1 633 . 1 . 1 396 396 THR HG21 H 1 1.111 0.005 . 1 . . . . . 396 THR MG . 50749 1 634 . 1 . 1 396 396 THR HG22 H 1 1.111 0.005 . 1 . . . . . 396 THR MG . 50749 1 635 . 1 . 1 396 396 THR HG23 H 1 1.111 0.005 . 1 . . . . . 396 THR MG . 50749 1 636 . 1 . 1 396 396 THR CG2 C 13 23.987 0.02 . 1 . . . . . 396 THR CG2 . 50749 1 637 . 1 . 1 401 401 LEU HD21 H 1 0.245 0.005 . 1 . . . . . 401 LEU MD2 . 50749 1 638 . 1 . 1 401 401 LEU HD22 H 1 0.245 0.005 . 1 . . . . . 401 LEU MD2 . 50749 1 639 . 1 . 1 401 401 LEU HD23 H 1 0.245 0.005 . 1 . . . . . 401 LEU MD2 . 50749 1 640 . 1 . 1 401 401 LEU CD2 C 13 27.015 0.02 . 1 . . . . . 401 LEU CD2 . 50749 1 641 . 1 . 1 402 402 VAL HG21 H 1 0.599 0.005 . 1 . . . . . 402 VAL MG2 . 50749 1 642 . 1 . 1 402 402 VAL HG22 H 1 0.599 0.005 . 1 . . . . . 402 VAL MG2 . 50749 1 643 . 1 . 1 402 402 VAL HG23 H 1 0.599 0.005 . 1 . . . . . 402 VAL MG2 . 50749 1 644 . 1 . 1 402 402 VAL CG2 C 13 19.919 0.02 . 1 . . . . . 402 VAL CG2 . 50749 1 645 . 1 . 1 403 403 LEU HD21 H 1 0.167 0.005 . 1 . . . . . 403 LEU MD2 . 50749 1 646 . 1 . 1 403 403 LEU HD22 H 1 0.167 0.005 . 1 . . . . . 403 LEU MD2 . 50749 1 647 . 1 . 1 403 403 LEU HD23 H 1 0.167 0.005 . 1 . . . . . 403 LEU MD2 . 50749 1 648 . 1 . 1 403 403 LEU CD2 C 13 23.897 0.02 . 1 . . . . . 403 LEU CD2 . 50749 1 649 . 1 . 1 413 413 VAL HG21 H 1 1.134 0.005 . 1 . . . . . 413 VAL MG2 . 50749 1 650 . 1 . 1 413 413 VAL HG22 H 1 1.134 0.005 . 1 . . . . . 413 VAL MG2 . 50749 1 651 . 1 . 1 413 413 VAL HG23 H 1 1.134 0.005 . 1 . . . . . 413 VAL MG2 . 50749 1 652 . 1 . 1 413 413 VAL CG2 C 13 22.409 0.02 . 1 . . . . . 413 VAL CG2 . 50749 1 653 . 1 . 1 414 414 VAL HG21 H 1 0.818 0.005 . 1 . . . . . 414 VAL MG2 . 50749 1 654 . 1 . 1 414 414 VAL HG22 H 1 0.818 0.005 . 1 . . . . . 414 VAL MG2 . 50749 1 655 . 1 . 1 414 414 VAL HG23 H 1 0.818 0.005 . 1 . . . . . 414 VAL MG2 . 50749 1 656 . 1 . 1 414 414 VAL CG2 C 13 20.464 0.02 . 1 . . . . . 414 VAL CG2 . 50749 1 657 . 1 . 1 416 416 LEU HD21 H 1 0.629 0.005 . 1 . . . . . 416 LEU MD2 . 50749 1 658 . 1 . 1 416 416 LEU HD22 H 1 0.629 0.005 . 1 . . . . . 416 LEU MD2 . 50749 1 659 . 1 . 1 416 416 LEU HD23 H 1 0.629 0.005 . 1 . . . . . 416 LEU MD2 . 50749 1 660 . 1 . 1 416 416 LEU CD2 C 13 23.659 0.02 . 1 . . . . . 416 LEU CD2 . 50749 1 661 . 1 . 1 419 419 ALA HB1 H 1 0.926 0.005 . 1 . . . . . 419 ALA MB . 50749 1 662 . 1 . 1 419 419 ALA HB2 H 1 0.926 0.005 . 1 . . . . . 419 ALA MB . 50749 1 663 . 1 . 1 419 419 ALA HB3 H 1 0.926 0.005 . 1 . . . . . 419 ALA MB . 50749 1 664 . 1 . 1 419 419 ALA CB C 13 18.729 0.02 . 1 . . . . . 419 ALA CB . 50749 1 665 . 1 . 1 423 423 MET HE1 H 1 2.102 0.005 . 1 . . . . . 423 MET ME . 50749 1 666 . 1 . 1 423 423 MET HE2 H 1 2.102 0.005 . 1 . . . . . 423 MET ME . 50749 1 667 . 1 . 1 423 423 MET HE3 H 1 2.102 0.005 . 1 . . . . . 423 MET ME . 50749 1 668 . 1 . 1 423 423 MET CE C 13 19.209 0.02 . 1 . . . . . 423 MET CE . 50749 1 669 . 1 . 1 424 424 MET HE1 H 1 2.103 0.005 . 1 . . . . . 424 MET ME . 50749 1 670 . 1 . 1 424 424 MET HE2 H 1 2.103 0.005 . 1 . . . . . 424 MET ME . 50749 1 671 . 1 . 1 424 424 MET HE3 H 1 2.103 0.005 . 1 . . . . . 424 MET ME . 50749 1 672 . 1 . 1 424 424 MET CE C 13 17.433 0.02 . 1 . . . . . 424 MET CE . 50749 1 673 . 1 . 1 430 430 LEU HD21 H 1 0.435 0.005 . 1 . . . . . 430 LEU MD2 . 50749 1 674 . 1 . 1 430 430 LEU HD22 H 1 0.435 0.005 . 1 . . . . . 430 LEU MD2 . 50749 1 675 . 1 . 1 430 430 LEU HD23 H 1 0.435 0.005 . 1 . . . . . 430 LEU MD2 . 50749 1 676 . 1 . 1 430 430 LEU CD2 C 13 26.943 0.02 . 1 . . . . . 430 LEU CD2 . 50749 1 677 . 1 . 1 431 431 VAL HG21 H 1 0.378 0.005 . 1 . . . . . 431 VAL MG2 . 50749 1 678 . 1 . 1 431 431 VAL HG22 H 1 0.378 0.005 . 1 . . . . . 431 VAL MG2 . 50749 1 679 . 1 . 1 431 431 VAL HG23 H 1 0.378 0.005 . 1 . . . . . 431 VAL MG2 . 50749 1 680 . 1 . 1 431 431 VAL CG2 C 13 18.159 0.02 . 1 . . . . . 431 VAL CG2 . 50749 1 681 . 1 . 1 435 435 VAL HG21 H 1 0.974 0.005 . 1 . . . . . 435 VAL MG2 . 50749 1 682 . 1 . 1 435 435 VAL HG22 H 1 0.974 0.005 . 1 . . . . . 435 VAL MG2 . 50749 1 683 . 1 . 1 435 435 VAL HG23 H 1 0.974 0.005 . 1 . . . . . 435 VAL MG2 . 50749 1 684 . 1 . 1 435 435 VAL CG2 C 13 22.516 0.02 . 1 . . . . . 435 VAL CG2 . 50749 1 685 . 1 . 1 438 438 LEU HD21 H 1 0.721 0.005 . 1 . . . . . 438 LEU MD2 . 50749 1 686 . 1 . 1 438 438 LEU HD22 H 1 0.721 0.005 . 1 . . . . . 438 LEU MD2 . 50749 1 687 . 1 . 1 438 438 LEU HD23 H 1 0.721 0.005 . 1 . . . . . 438 LEU MD2 . 50749 1 688 . 1 . 1 438 438 LEU CD2 C 13 25.633 0.02 . 1 . . . . . 438 LEU CD2 . 50749 1 689 . 1 . 1 439 439 VAL HG21 H 1 0.798 0.005 . 1 . . . . . 439 VAL MG2 . 50749 1 690 . 1 . 1 439 439 VAL HG22 H 1 0.798 0.005 . 1 . . . . . 439 VAL MG2 . 50749 1 691 . 1 . 1 439 439 VAL HG23 H 1 0.798 0.005 . 1 . . . . . 439 VAL MG2 . 50749 1 692 . 1 . 1 439 439 VAL CG2 C 13 23.263 0.02 . 1 . . . . . 439 VAL CG2 . 50749 1 693 . 1 . 1 444 444 VAL HG21 H 1 0.774 0.005 . 1 . . . . . 444 VAL MG2 . 50749 1 694 . 1 . 1 444 444 VAL HG22 H 1 0.774 0.005 . 1 . . . . . 444 VAL MG2 . 50749 1 695 . 1 . 1 444 444 VAL HG23 H 1 0.774 0.005 . 1 . . . . . 444 VAL MG2 . 50749 1 696 . 1 . 1 444 444 VAL CG2 C 13 22.608 0.02 . 1 . . . . . 444 VAL CG2 . 50749 1 697 . 1 . 1 445 445 THR HG21 H 1 1.253 0.005 . 1 . . . . . 445 THR MG . 50749 1 698 . 1 . 1 445 445 THR HG22 H 1 1.253 0.005 . 1 . . . . . 445 THR MG . 50749 1 699 . 1 . 1 445 445 THR HG23 H 1 1.253 0.005 . 1 . . . . . 445 THR MG . 50749 1 700 . 1 . 1 445 445 THR CG2 C 13 22.138 0.02 . 1 . . . . . 445 THR CG2 . 50749 1 701 . 1 . 1 446 446 VAL HG21 H 1 0.747 0.005 . 1 . . . . . 446 VAL MG2 . 50749 1 702 . 1 . 1 446 446 VAL HG22 H 1 0.747 0.005 . 1 . . . . . 446 VAL MG2 . 50749 1 703 . 1 . 1 446 446 VAL HG23 H 1 0.747 0.005 . 1 . . . . . 446 VAL MG2 . 50749 1 704 . 1 . 1 446 446 VAL CG2 C 13 21.621 0.02 . 1 . . . . . 446 VAL CG2 . 50749 1 705 . 1 . 1 449 449 LEU HD21 H 1 0.588 0.005 . 1 . . . . . 449 LEU MD2 . 50749 1 706 . 1 . 1 449 449 LEU HD22 H 1 0.588 0.005 . 1 . . . . . 449 LEU MD2 . 50749 1 707 . 1 . 1 449 449 LEU HD23 H 1 0.588 0.005 . 1 . . . . . 449 LEU MD2 . 50749 1 708 . 1 . 1 449 449 LEU CD2 C 13 25.419 0.02 . 1 . . . . . 449 LEU CD2 . 50749 1 709 . 1 . 1 450 450 VAL HG21 H 1 0.767 0.005 . 1 . . . . . 450 VAL MG2 . 50749 1 710 . 1 . 1 450 450 VAL HG22 H 1 0.767 0.005 . 1 . . . . . 450 VAL MG2 . 50749 1 711 . 1 . 1 450 450 VAL HG23 H 1 0.767 0.005 . 1 . . . . . 450 VAL MG2 . 50749 1 712 . 1 . 1 450 450 VAL CG2 C 13 23.356 0.02 . 1 . . . . . 450 VAL CG2 . 50749 1 713 . 1 . 1 454 454 ALA HB1 H 1 1.263 0.005 . 1 . . . . . 454 ALA MB . 50749 1 714 . 1 . 1 454 454 ALA HB2 H 1 1.263 0.005 . 1 . . . . . 454 ALA MB . 50749 1 715 . 1 . 1 454 454 ALA HB3 H 1 1.263 0.005 . 1 . . . . . 454 ALA MB . 50749 1 716 . 1 . 1 454 454 ALA CB C 13 19.834 0.02 . 1 . . . . . 454 ALA CB . 50749 1 717 . 1 . 1 457 457 VAL HG21 H 1 0.888 0.005 . 1 . . . . . 457 VAL MG2 . 50749 1 718 . 1 . 1 457 457 VAL HG22 H 1 0.888 0.005 . 1 . . . . . 457 VAL MG2 . 50749 1 719 . 1 . 1 457 457 VAL HG23 H 1 0.888 0.005 . 1 . . . . . 457 VAL MG2 . 50749 1 720 . 1 . 1 457 457 VAL CG2 C 13 20.745 0.02 . 1 . . . . . 457 VAL CG2 . 50749 1 721 . 1 . 1 458 458 LEU HD21 H 1 0.902 0.005 . 1 . . . . . 458 LEU MD2 . 50749 1 722 . 1 . 1 458 458 LEU HD22 H 1 0.902 0.005 . 1 . . . . . 458 LEU MD2 . 50749 1 723 . 1 . 1 458 458 LEU HD23 H 1 0.902 0.005 . 1 . . . . . 458 LEU MD2 . 50749 1 724 . 1 . 1 458 458 LEU CD2 C 13 27.081 0.02 . 1 . . . . . 458 LEU CD2 . 50749 1 725 . 1 . 1 459 459 THR HG21 H 1 1.025 0.005 . 1 . . . . . 459 THR MG . 50749 1 726 . 1 . 1 459 459 THR HG22 H 1 1.025 0.005 . 1 . . . . . 459 THR MG . 50749 1 727 . 1 . 1 459 459 THR HG23 H 1 1.025 0.005 . 1 . . . . . 459 THR MG . 50749 1 728 . 1 . 1 459 459 THR CG2 C 13 22.464 0.02 . 1 . . . . . 459 THR CG2 . 50749 1 729 . 1 . 1 461 461 THR HG21 H 1 1.131 0.005 . 1 . . . . . 461 THR MG . 50749 1 730 . 1 . 1 461 461 THR HG22 H 1 1.131 0.005 . 1 . . . . . 461 THR MG . 50749 1 731 . 1 . 1 461 461 THR HG23 H 1 1.131 0.005 . 1 . . . . . 461 THR MG . 50749 1 732 . 1 . 1 461 461 THR CG2 C 13 22.315 0.02 . 1 . . . . . 461 THR CG2 . 50749 1 733 . 1 . 1 462 462 VAL HG21 H 1 0.995 0.005 . 1 . . . . . 462 VAL MG2 . 50749 1 734 . 1 . 1 462 462 VAL HG22 H 1 0.995 0.005 . 1 . . . . . 462 VAL MG2 . 50749 1 735 . 1 . 1 462 462 VAL HG23 H 1 0.995 0.005 . 1 . . . . . 462 VAL MG2 . 50749 1 736 . 1 . 1 462 462 VAL CG2 C 13 23.349 0.02 . 1 . . . . . 462 VAL CG2 . 50749 1 737 . 1 . 1 463 463 THR HG21 H 1 1.124 0.005 . 1 . . . . . 463 THR MG . 50749 1 738 . 1 . 1 463 463 THR HG22 H 1 1.124 0.005 . 1 . . . . . 463 THR MG . 50749 1 739 . 1 . 1 463 463 THR HG23 H 1 1.124 0.005 . 1 . . . . . 463 THR MG . 50749 1 740 . 1 . 1 463 463 THR CG2 C 13 21.965 0.02 . 1 . . . . . 463 THR CG2 . 50749 1 741 . 1 . 1 464 464 ILE HD11 H 1 0.756 0.005 . 1 . . . . . 464 ILE MD . 50749 1 742 . 1 . 1 464 464 ILE HD12 H 1 0.756 0.005 . 1 . . . . . 464 ILE MD . 50749 1 743 . 1 . 1 464 464 ILE HD13 H 1 0.756 0.005 . 1 . . . . . 464 ILE MD . 50749 1 744 . 1 . 1 464 464 ILE CD1 C 13 15.817 0.02 . 1 . . . . . 464 ILE CD1 . 50749 1 745 . 1 . 1 467 467 THR HG21 H 1 1.131 0.005 . 1 . . . . . 467 THR MG . 50749 1 746 . 1 . 1 467 467 THR HG22 H 1 1.131 0.005 . 1 . . . . . 467 THR MG . 50749 1 747 . 1 . 1 467 467 THR HG23 H 1 1.131 0.005 . 1 . . . . . 467 THR MG . 50749 1 748 . 1 . 1 467 467 THR CG2 C 13 21.876 0.02 . 1 . . . . . 467 THR CG2 . 50749 1 749 . 1 . 1 470 470 ALA HB1 H 1 1.438 0.005 . 1 . . . . . 470 ALA MB . 50749 1 750 . 1 . 1 470 470 ALA HB2 H 1 1.438 0.005 . 1 . . . . . 470 ALA MB . 50749 1 751 . 1 . 1 470 470 ALA HB3 H 1 1.438 0.005 . 1 . . . . . 470 ALA MB . 50749 1 752 . 1 . 1 470 470 ALA CB C 13 20.690 0.02 . 1 . . . . . 470 ALA CB . 50749 1 753 . 1 . 1 472 472 ALA HB1 H 1 1.060 0.005 . 1 . . . . . 472 ALA MB . 50749 1 754 . 1 . 1 472 472 ALA HB2 H 1 1.060 0.005 . 1 . . . . . 472 ALA MB . 50749 1 755 . 1 . 1 472 472 ALA HB3 H 1 1.060 0.005 . 1 . . . . . 472 ALA MB . 50749 1 756 . 1 . 1 472 472 ALA CB C 13 19.440 0.02 . 1 . . . . . 472 ALA CB . 50749 1 757 . 1 . 1 474 474 VAL HG21 H 1 0.794 0.005 . 1 . . . . . 474 VAL MG2 . 50749 1 758 . 1 . 1 474 474 VAL HG22 H 1 0.794 0.005 . 1 . . . . . 474 VAL MG2 . 50749 1 759 . 1 . 1 474 474 VAL HG23 H 1 0.794 0.005 . 1 . . . . . 474 VAL MG2 . 50749 1 760 . 1 . 1 474 474 VAL CG2 C 13 21.365 0.02 . 1 . . . . . 474 VAL CG2 . 50749 1 761 . 1 . 1 475 475 ILE HD11 H 1 0.173 0.005 . 1 . . . . . 475 ILE MD . 50749 1 762 . 1 . 1 475 475 ILE HD12 H 1 0.173 0.005 . 1 . . . . . 475 ILE MD . 50749 1 763 . 1 . 1 475 475 ILE HD13 H 1 0.173 0.005 . 1 . . . . . 475 ILE MD . 50749 1 764 . 1 . 1 475 475 ILE CD1 C 13 11.845 0.02 . 1 . . . . . 475 ILE CD1 . 50749 1 765 . 1 . 1 479 479 ALA HB1 H 1 1.221 0.005 . 1 . . . . . 479 ALA MB . 50749 1 766 . 1 . 1 479 479 ALA HB2 H 1 1.221 0.005 . 1 . . . . . 479 ALA MB . 50749 1 767 . 1 . 1 479 479 ALA HB3 H 1 1.221 0.005 . 1 . . . . . 479 ALA MB . 50749 1 768 . 1 . 1 479 479 ALA CB C 13 20.110 0.02 . 1 . . . . . 479 ALA CB . 50749 1 769 . 1 . 1 481 481 LEU HD21 H 1 0.838 0.005 . 1 . . . . . 481 LEU MD2 . 50749 1 770 . 1 . 1 481 481 LEU HD22 H 1 0.838 0.005 . 1 . . . . . 481 LEU MD2 . 50749 1 771 . 1 . 1 481 481 LEU HD23 H 1 0.838 0.005 . 1 . . . . . 481 LEU MD2 . 50749 1 772 . 1 . 1 481 481 LEU CD2 C 13 25.033 0.02 . 1 . . . . . 481 LEU CD2 . 50749 1 773 . 1 . 1 484 484 THR HG21 H 1 1.034 0.005 . 1 . . . . . 484 THR MG . 50749 1 774 . 1 . 1 484 484 THR HG22 H 1 1.034 0.005 . 1 . . . . . 484 THR MG . 50749 1 775 . 1 . 1 484 484 THR HG23 H 1 1.034 0.005 . 1 . . . . . 484 THR MG . 50749 1 776 . 1 . 1 484 484 THR CG2 C 13 19.787 0.02 . 1 . . . . . 484 THR CG2 . 50749 1 777 . 1 . 1 485 485 THR HG21 H 1 1.071 0.005 . 1 . . . . . 485 THR MG . 50749 1 778 . 1 . 1 485 485 THR HG22 H 1 1.071 0.005 . 1 . . . . . 485 THR MG . 50749 1 779 . 1 . 1 485 485 THR HG23 H 1 1.071 0.005 . 1 . . . . . 485 THR MG . 50749 1 780 . 1 . 1 485 485 THR CG2 C 13 21.490 0.02 . 1 . . . . . 485 THR CG2 . 50749 1 781 . 1 . 1 486 486 ALA HB1 H 1 1.494 0.005 . 1 . . . . . 486 ALA MB . 50749 1 782 . 1 . 1 486 486 ALA HB2 H 1 1.494 0.005 . 1 . . . . . 486 ALA MB . 50749 1 783 . 1 . 1 486 486 ALA HB3 H 1 1.494 0.005 . 1 . . . . . 486 ALA MB . 50749 1 784 . 1 . 1 486 486 ALA CB C 13 22.205 0.02 . 1 . . . . . 486 ALA CB . 50749 1 785 . 1 . 1 492 492 THR HG21 H 1 1.218 0.005 . 1 . . . . . 492 THR MG . 50749 1 786 . 1 . 1 492 492 THR HG22 H 1 1.218 0.005 . 1 . . . . . 492 THR MG . 50749 1 787 . 1 . 1 492 492 THR HG23 H 1 1.218 0.005 . 1 . . . . . 492 THR MG . 50749 1 788 . 1 . 1 492 492 THR CG2 C 13 22.260 0.02 . 1 . . . . . 492 THR CG2 . 50749 1 789 . 1 . 1 495 495 MET HE1 H 1 2.090 0.005 . 1 . . . . . 495 MET ME . 50749 1 790 . 1 . 1 495 495 MET HE2 H 1 2.090 0.005 . 1 . . . . . 495 MET ME . 50749 1 791 . 1 . 1 495 495 MET HE3 H 1 2.090 0.005 . 1 . . . . . 495 MET ME . 50749 1 792 . 1 . 1 495 495 MET CE C 13 18.096 0.02 . 1 . . . . . 495 MET CE . 50749 1 793 . 1 . 1 498 498 LEU HD21 H 1 0.842 0.005 . 1 . . . . . 498 LEU MD2 . 50749 1 794 . 1 . 1 498 498 LEU HD22 H 1 0.842 0.005 . 1 . . . . . 498 LEU MD2 . 50749 1 795 . 1 . 1 498 498 LEU HD23 H 1 0.842 0.005 . 1 . . . . . 498 LEU MD2 . 50749 1 796 . 1 . 1 498 498 LEU CD2 C 13 24.063 0.02 . 1 . . . . . 498 LEU CD2 . 50749 1 stop_ save_