data_52180 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52180 _Entry.Title ; SurA Ile and Met methyl assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-19 _Entry.Accession_date 2023-10-19 _Entry.Last_release_date 2023-10-19 _Entry.Original_release_date 2023-10-19 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Bob Schiffrin . . . 0000-0002-1670-7356 52180 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52180 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 52180 '1H chemical shifts' 129 52180 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-07-31 . original BMRB . 52180 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52180 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; SurA Ile and Met methyl assignments ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Bob Schiffrin . . . . 52180 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52180 _Assembly.ID 1 _Assembly.Name SurA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SurA 1 $entity_1 . . yes native no no . . . 52180 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52180 _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 ; MGSSHHHHHHSSGENLYFQG APQVVDKVAAVVNNGVVLES DVDGLMQSVKLNAAQARQQL PDDATLRHQIMERLIMDQII LQMGQKMGVKISDEQLDQAI ANIAKQNNMTLDQMRSRLAY DGLNYNTYRNQIRKEMIISE VRNNEVRRRITILPQEVESL AQQVGNQNDASTELNLSHIL IPLPENPTSDQVNEAESQAR AIVDQARNGADFGKLAIAHS ADQQALNGGQMGWGRIQELP GIFAQALSTAKKGDIVGPIR SGVGFHILKVNDLRGESKNI SVTEVHARHILLKPSPIMTD EQARVKLEQIAADIKSGKTT FAAAAKEFSQDPGSANQGGD LGWATPDIFDPAFRDALTRL NKGQMSAPVHSSFGWHLIEL LDTRNVDKTDAAQKDRAYRM LMNRKFSEEAASWMQEQRAS AYVKILSN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 428 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 ; Residue pairs (I100,I103) and (I70,I280) are overlapped. Residue pairs (M46, M400) and (I202, I259) could not be unambiguously assigned by mutation. ; _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 'Outer membrane protein chaperone' 52180 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 -18 MET . 52180 1 2 -17 GLY . 52180 1 3 -16 SER . 52180 1 4 -15 SER . 52180 1 5 -14 HIS . 52180 1 6 -13 HIS . 52180 1 7 -12 HIS . 52180 1 8 -11 HIS . 52180 1 9 -10 HIS . 52180 1 10 -9 HIS . 52180 1 11 -8 SER . 52180 1 12 -7 SER . 52180 1 13 -6 GLY . 52180 1 14 -5 GLU . 52180 1 15 -4 ASN . 52180 1 16 -3 LEU . 52180 1 17 -2 TYR . 52180 1 18 -1 PHE . 52180 1 19 0 GLN . 52180 1 20 1 GLY . 52180 1 21 2 ALA . 52180 1 22 3 PRO . 52180 1 23 4 GLN . 52180 1 24 5 VAL . 52180 1 25 6 VAL . 52180 1 26 7 ASP . 52180 1 27 8 LYS . 52180 1 28 9 VAL . 52180 1 29 10 ALA . 52180 1 30 11 ALA . 52180 1 31 12 VAL . 52180 1 32 13 VAL . 52180 1 33 14 ASN . 52180 1 34 15 ASN . 52180 1 35 16 GLY . 52180 1 36 17 VAL . 52180 1 37 18 VAL . 52180 1 38 19 LEU . 52180 1 39 20 GLU . 52180 1 40 21 SER . 52180 1 41 22 ASP . 52180 1 42 23 VAL . 52180 1 43 24 ASP . 52180 1 44 25 GLY . 52180 1 45 26 LEU . 52180 1 46 27 MET . 52180 1 47 28 GLN . 52180 1 48 29 SER . 52180 1 49 30 VAL . 52180 1 50 31 LYS . 52180 1 51 32 LEU . 52180 1 52 33 ASN . 52180 1 53 34 ALA . 52180 1 54 35 ALA . 52180 1 55 36 GLN . 52180 1 56 37 ALA . 52180 1 57 38 ARG . 52180 1 58 39 GLN . 52180 1 59 40 GLN . 52180 1 60 41 LEU . 52180 1 61 42 PRO . 52180 1 62 43 ASP . 52180 1 63 44 ASP . 52180 1 64 45 ALA . 52180 1 65 46 THR . 52180 1 66 47 LEU . 52180 1 67 48 ARG . 52180 1 68 49 HIS . 52180 1 69 50 GLN . 52180 1 70 51 ILE . 52180 1 71 52 MET . 52180 1 72 53 GLU . 52180 1 73 54 ARG . 52180 1 74 55 LEU . 52180 1 75 56 ILE . 52180 1 76 57 MET . 52180 1 77 58 ASP . 52180 1 78 59 GLN . 52180 1 79 60 ILE . 52180 1 80 61 ILE . 52180 1 81 62 LEU . 52180 1 82 63 GLN . 52180 1 83 64 MET . 52180 1 84 65 GLY . 52180 1 85 66 GLN . 52180 1 86 67 LYS . 52180 1 87 68 MET . 52180 1 88 69 GLY . 52180 1 89 70 VAL . 52180 1 90 71 LYS . 52180 1 91 72 ILE . 52180 1 92 73 SER . 52180 1 93 74 ASP . 52180 1 94 75 GLU . 52180 1 95 76 GLN . 52180 1 96 77 LEU . 52180 1 97 78 ASP . 52180 1 98 79 GLN . 52180 1 99 80 ALA . 52180 1 100 81 ILE . 52180 1 101 82 ALA . 52180 1 102 83 ASN . 52180 1 103 84 ILE . 52180 1 104 85 ALA . 52180 1 105 86 LYS . 52180 1 106 87 GLN . 52180 1 107 88 ASN . 52180 1 108 89 ASN . 52180 1 109 90 MET . 52180 1 110 91 THR . 52180 1 111 92 LEU . 52180 1 112 93 ASP . 52180 1 113 94 GLN . 52180 1 114 95 MET . 52180 1 115 96 ARG . 52180 1 116 97 SER . 52180 1 117 98 ARG . 52180 1 118 99 LEU . 52180 1 119 100 ALA . 52180 1 120 101 TYR . 52180 1 121 102 ASP . 52180 1 122 103 GLY . 52180 1 123 104 LEU . 52180 1 124 105 ASN . 52180 1 125 106 TYR . 52180 1 126 107 ASN . 52180 1 127 108 THR . 52180 1 128 109 TYR . 52180 1 129 110 ARG . 52180 1 130 111 ASN . 52180 1 131 112 GLN . 52180 1 132 113 ILE . 52180 1 133 114 ARG . 52180 1 134 115 LYS . 52180 1 135 116 GLU . 52180 1 136 117 MET . 52180 1 137 118 ILE . 52180 1 138 119 ILE . 52180 1 139 120 SER . 52180 1 140 121 GLU . 52180 1 141 122 VAL . 52180 1 142 123 ARG . 52180 1 143 124 ASN . 52180 1 144 125 ASN . 52180 1 145 126 GLU . 52180 1 146 127 VAL . 52180 1 147 128 ARG . 52180 1 148 129 ARG . 52180 1 149 130 ARG . 52180 1 150 131 ILE . 52180 1 151 132 THR . 52180 1 152 133 ILE . 52180 1 153 134 LEU . 52180 1 154 135 PRO . 52180 1 155 136 GLN . 52180 1 156 137 GLU . 52180 1 157 138 VAL . 52180 1 158 139 GLU . 52180 1 159 140 SER . 52180 1 160 141 LEU . 52180 1 161 142 ALA . 52180 1 162 143 GLN . 52180 1 163 144 GLN . 52180 1 164 145 VAL . 52180 1 165 146 GLY . 52180 1 166 147 ASN . 52180 1 167 148 GLN . 52180 1 168 149 ASN . 52180 1 169 150 ASP . 52180 1 170 151 ALA . 52180 1 171 152 SER . 52180 1 172 153 THR . 52180 1 173 154 GLU . 52180 1 174 155 LEU . 52180 1 175 156 ASN . 52180 1 176 157 LEU . 52180 1 177 158 SER . 52180 1 178 159 HIS . 52180 1 179 160 ILE . 52180 1 180 161 LEU . 52180 1 181 162 ILE . 52180 1 182 163 PRO . 52180 1 183 164 LEU . 52180 1 184 165 PRO . 52180 1 185 166 GLU . 52180 1 186 167 ASN . 52180 1 187 168 PRO . 52180 1 188 169 THR . 52180 1 189 170 SER . 52180 1 190 171 ASP . 52180 1 191 172 GLN . 52180 1 192 173 VAL . 52180 1 193 174 ASN . 52180 1 194 175 GLU . 52180 1 195 176 ALA . 52180 1 196 177 GLU . 52180 1 197 178 SER . 52180 1 198 179 GLN . 52180 1 199 180 ALA . 52180 1 200 181 ARG . 52180 1 201 182 ALA . 52180 1 202 183 ILE . 52180 1 203 184 VAL . 52180 1 204 185 ASP . 52180 1 205 186 GLN . 52180 1 206 187 ALA . 52180 1 207 188 ARG . 52180 1 208 189 ASN . 52180 1 209 190 GLY . 52180 1 210 191 ALA . 52180 1 211 192 ASP . 52180 1 212 193 PHE . 52180 1 213 194 GLY . 52180 1 214 195 LYS . 52180 1 215 196 LEU . 52180 1 216 197 ALA . 52180 1 217 198 ILE . 52180 1 218 199 ALA . 52180 1 219 200 HIS . 52180 1 220 201 SER . 52180 1 221 202 ALA . 52180 1 222 203 ASP . 52180 1 223 204 GLN . 52180 1 224 205 GLN . 52180 1 225 206 ALA . 52180 1 226 207 LEU . 52180 1 227 208 ASN . 52180 1 228 209 GLY . 52180 1 229 210 GLY . 52180 1 230 211 GLN . 52180 1 231 212 MET . 52180 1 232 213 GLY . 52180 1 233 214 TRP . 52180 1 234 215 GLY . 52180 1 235 216 ARG . 52180 1 236 217 ILE . 52180 1 237 218 GLN . 52180 1 238 219 GLU . 52180 1 239 220 LEU . 52180 1 240 221 PRO . 52180 1 241 222 GLY . 52180 1 242 223 ILE . 52180 1 243 224 PHE . 52180 1 244 225 ALA . 52180 1 245 226 GLN . 52180 1 246 227 ALA . 52180 1 247 228 LEU . 52180 1 248 229 SER . 52180 1 249 230 THR . 52180 1 250 231 ALA . 52180 1 251 232 LYS . 52180 1 252 233 LYS . 52180 1 253 234 GLY . 52180 1 254 235 ASP . 52180 1 255 236 ILE . 52180 1 256 237 VAL . 52180 1 257 238 GLY . 52180 1 258 239 PRO . 52180 1 259 240 ILE . 52180 1 260 241 ARG . 52180 1 261 242 SER . 52180 1 262 243 GLY . 52180 1 263 244 VAL . 52180 1 264 245 GLY . 52180 1 265 246 PHE . 52180 1 266 247 HIS . 52180 1 267 248 ILE . 52180 1 268 249 LEU . 52180 1 269 250 LYS . 52180 1 270 251 VAL . 52180 1 271 252 ASN . 52180 1 272 253 ASP . 52180 1 273 254 LEU . 52180 1 274 255 ARG . 52180 1 275 256 GLY . 52180 1 276 257 GLU . 52180 1 277 258 SER . 52180 1 278 259 LYS . 52180 1 279 260 ASN . 52180 1 280 261 ILE . 52180 1 281 262 SER . 52180 1 282 263 VAL . 52180 1 283 264 THR . 52180 1 284 265 GLU . 52180 1 285 266 VAL . 52180 1 286 267 HIS . 52180 1 287 268 ALA . 52180 1 288 269 ARG . 52180 1 289 270 HIS . 52180 1 290 271 ILE . 52180 1 291 272 LEU . 52180 1 292 273 LEU . 52180 1 293 274 LYS . 52180 1 294 275 PRO . 52180 1 295 276 SER . 52180 1 296 277 PRO . 52180 1 297 278 ILE . 52180 1 298 279 MET . 52180 1 299 280 THR . 52180 1 300 281 ASP . 52180 1 301 282 GLU . 52180 1 302 283 GLN . 52180 1 303 284 ALA . 52180 1 304 285 ARG . 52180 1 305 286 VAL . 52180 1 306 287 LYS . 52180 1 307 288 LEU . 52180 1 308 289 GLU . 52180 1 309 290 GLN . 52180 1 310 291 ILE . 52180 1 311 292 ALA . 52180 1 312 293 ALA . 52180 1 313 294 ASP . 52180 1 314 295 ILE . 52180 1 315 296 LYS . 52180 1 316 297 SER . 52180 1 317 298 GLY . 52180 1 318 299 LYS . 52180 1 319 300 THR . 52180 1 320 301 THR . 52180 1 321 302 PHE . 52180 1 322 303 ALA . 52180 1 323 304 ALA . 52180 1 324 305 ALA . 52180 1 325 306 ALA . 52180 1 326 307 LYS . 52180 1 327 308 GLU . 52180 1 328 309 PHE . 52180 1 329 310 SER . 52180 1 330 311 GLN . 52180 1 331 312 ASP . 52180 1 332 313 PRO . 52180 1 333 314 GLY . 52180 1 334 315 SER . 52180 1 335 316 ALA . 52180 1 336 317 ASN . 52180 1 337 318 GLN . 52180 1 338 319 GLY . 52180 1 339 320 GLY . 52180 1 340 321 ASP . 52180 1 341 322 LEU . 52180 1 342 323 GLY . 52180 1 343 324 TRP . 52180 1 344 325 ALA . 52180 1 345 326 THR . 52180 1 346 327 PRO . 52180 1 347 328 ASP . 52180 1 348 329 ILE . 52180 1 349 330 PHE . 52180 1 350 331 ASP . 52180 1 351 332 PRO . 52180 1 352 333 ALA . 52180 1 353 334 PHE . 52180 1 354 335 ARG . 52180 1 355 336 ASP . 52180 1 356 337 ALA . 52180 1 357 338 LEU . 52180 1 358 339 THR . 52180 1 359 340 ARG . 52180 1 360 341 LEU . 52180 1 361 342 ASN . 52180 1 362 343 LYS . 52180 1 363 344 GLY . 52180 1 364 345 GLN . 52180 1 365 346 MET . 52180 1 366 347 SER . 52180 1 367 348 ALA . 52180 1 368 349 PRO . 52180 1 369 350 VAL . 52180 1 370 351 HIS . 52180 1 371 352 SER . 52180 1 372 353 SER . 52180 1 373 354 PHE . 52180 1 374 355 GLY . 52180 1 375 356 TRP . 52180 1 376 357 HIS . 52180 1 377 358 LEU . 52180 1 378 359 ILE . 52180 1 379 360 GLU . 52180 1 380 361 LEU . 52180 1 381 362 LEU . 52180 1 382 363 ASP . 52180 1 383 364 THR . 52180 1 384 365 ARG . 52180 1 385 366 ASN . 52180 1 386 367 VAL . 52180 1 387 368 ASP . 52180 1 388 369 LYS . 52180 1 389 370 THR . 52180 1 390 371 ASP . 52180 1 391 372 ALA . 52180 1 392 373 ALA . 52180 1 393 374 GLN . 52180 1 394 375 LYS . 52180 1 395 376 ASP . 52180 1 396 377 ARG . 52180 1 397 378 ALA . 52180 1 398 379 TYR . 52180 1 399 380 ARG . 52180 1 400 381 MET . 52180 1 401 382 LEU . 52180 1 402 383 MET . 52180 1 403 384 ASN . 52180 1 404 385 ARG . 52180 1 405 386 LYS . 52180 1 406 387 PHE . 52180 1 407 388 SER . 52180 1 408 389 GLU . 52180 1 409 390 GLU . 52180 1 410 391 ALA . 52180 1 411 392 ALA . 52180 1 412 393 SER . 52180 1 413 394 TRP . 52180 1 414 395 MET . 52180 1 415 396 GLN . 52180 1 416 397 GLU . 52180 1 417 398 GLN . 52180 1 418 399 ARG . 52180 1 419 400 ALA . 52180 1 420 401 SER . 52180 1 421 402 ALA . 52180 1 422 403 TYR . 52180 1 423 404 VAL . 52180 1 424 405 LYS . 52180 1 425 406 ILE . 52180 1 426 407 LEU . 52180 1 427 408 SER . 52180 1 428 409 ASN . 52180 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 52180 1 . GLY 2 2 52180 1 . SER 3 3 52180 1 . SER 4 4 52180 1 . HIS 5 5 52180 1 . HIS 6 6 52180 1 . HIS 7 7 52180 1 . HIS 8 8 52180 1 . HIS 9 9 52180 1 . HIS 10 10 52180 1 . SER 11 11 52180 1 . SER 12 12 52180 1 . GLY 13 13 52180 1 . GLU 14 14 52180 1 . ASN 15 15 52180 1 . LEU 16 16 52180 1 . TYR 17 17 52180 1 . PHE 18 18 52180 1 . GLN 19 19 52180 1 . GLY 20 20 52180 1 . ALA 21 21 52180 1 . PRO 22 22 52180 1 . GLN 23 23 52180 1 . VAL 24 24 52180 1 . VAL 25 25 52180 1 . ASP 26 26 52180 1 . LYS 27 27 52180 1 . VAL 28 28 52180 1 . ALA 29 29 52180 1 . ALA 30 30 52180 1 . VAL 31 31 52180 1 . VAL 32 32 52180 1 . ASN 33 33 52180 1 . ASN 34 34 52180 1 . GLY 35 35 52180 1 . VAL 36 36 52180 1 . VAL 37 37 52180 1 . LEU 38 38 52180 1 . GLU 39 39 52180 1 . SER 40 40 52180 1 . ASP 41 41 52180 1 . VAL 42 42 52180 1 . ASP 43 43 52180 1 . GLY 44 44 52180 1 . LEU 45 45 52180 1 . MET 46 46 52180 1 . GLN 47 47 52180 1 . SER 48 48 52180 1 . VAL 49 49 52180 1 . LYS 50 50 52180 1 . LEU 51 51 52180 1 . ASN 52 52 52180 1 . ALA 53 53 52180 1 . ALA 54 54 52180 1 . GLN 55 55 52180 1 . ALA 56 56 52180 1 . ARG 57 57 52180 1 . GLN 58 58 52180 1 . GLN 59 59 52180 1 . LEU 60 60 52180 1 . PRO 61 61 52180 1 . ASP 62 62 52180 1 . ASP 63 63 52180 1 . ALA 64 64 52180 1 . THR 65 65 52180 1 . LEU 66 66 52180 1 . ARG 67 67 52180 1 . HIS 68 68 52180 1 . GLN 69 69 52180 1 . ILE 70 70 52180 1 . MET 71 71 52180 1 . GLU 72 72 52180 1 . ARG 73 73 52180 1 . LEU 74 74 52180 1 . ILE 75 75 52180 1 . MET 76 76 52180 1 . ASP 77 77 52180 1 . GLN 78 78 52180 1 . ILE 79 79 52180 1 . ILE 80 80 52180 1 . LEU 81 81 52180 1 . GLN 82 82 52180 1 . MET 83 83 52180 1 . GLY 84 84 52180 1 . GLN 85 85 52180 1 . LYS 86 86 52180 1 . MET 87 87 52180 1 . GLY 88 88 52180 1 . VAL 89 89 52180 1 . LYS 90 90 52180 1 . ILE 91 91 52180 1 . SER 92 92 52180 1 . ASP 93 93 52180 1 . GLU 94 94 52180 1 . GLN 95 95 52180 1 . LEU 96 96 52180 1 . ASP 97 97 52180 1 . GLN 98 98 52180 1 . ALA 99 99 52180 1 . ILE 100 100 52180 1 . ALA 101 101 52180 1 . ASN 102 102 52180 1 . ILE 103 103 52180 1 . ALA 104 104 52180 1 . LYS 105 105 52180 1 . GLN 106 106 52180 1 . ASN 107 107 52180 1 . ASN 108 108 52180 1 . MET 109 109 52180 1 . THR 110 110 52180 1 . LEU 111 111 52180 1 . ASP 112 112 52180 1 . GLN 113 113 52180 1 . MET 114 114 52180 1 . ARG 115 115 52180 1 . SER 116 116 52180 1 . ARG 117 117 52180 1 . LEU 118 118 52180 1 . ALA 119 119 52180 1 . TYR 120 120 52180 1 . ASP 121 121 52180 1 . GLY 122 122 52180 1 . LEU 123 123 52180 1 . ASN 124 124 52180 1 . TYR 125 125 52180 1 . ASN 126 126 52180 1 . THR 127 127 52180 1 . TYR 128 128 52180 1 . ARG 129 129 52180 1 . ASN 130 130 52180 1 . GLN 131 131 52180 1 . ILE 132 132 52180 1 . ARG 133 133 52180 1 . LYS 134 134 52180 1 . GLU 135 135 52180 1 . MET 136 136 52180 1 . ILE 137 137 52180 1 . ILE 138 138 52180 1 . SER 139 139 52180 1 . GLU 140 140 52180 1 . VAL 141 141 52180 1 . ARG 142 142 52180 1 . ASN 143 143 52180 1 . ASN 144 144 52180 1 . GLU 145 145 52180 1 . VAL 146 146 52180 1 . ARG 147 147 52180 1 . ARG 148 148 52180 1 . ARG 149 149 52180 1 . ILE 150 150 52180 1 . THR 151 151 52180 1 . ILE 152 152 52180 1 . LEU 153 153 52180 1 . PRO 154 154 52180 1 . GLN 155 155 52180 1 . GLU 156 156 52180 1 . VAL 157 157 52180 1 . GLU 158 158 52180 1 . SER 159 159 52180 1 . LEU 160 160 52180 1 . ALA 161 161 52180 1 . GLN 162 162 52180 1 . GLN 163 163 52180 1 . VAL 164 164 52180 1 . GLY 165 165 52180 1 . ASN 166 166 52180 1 . GLN 167 167 52180 1 . ASN 168 168 52180 1 . ASP 169 169 52180 1 . ALA 170 170 52180 1 . SER 171 171 52180 1 . THR 172 172 52180 1 . GLU 173 173 52180 1 . LEU 174 174 52180 1 . ASN 175 175 52180 1 . LEU 176 176 52180 1 . SER 177 177 52180 1 . HIS 178 178 52180 1 . ILE 179 179 52180 1 . LEU 180 180 52180 1 . ILE 181 181 52180 1 . PRO 182 182 52180 1 . LEU 183 183 52180 1 . PRO 184 184 52180 1 . GLU 185 185 52180 1 . ASN 186 186 52180 1 . PRO 187 187 52180 1 . THR 188 188 52180 1 . SER 189 189 52180 1 . ASP 190 190 52180 1 . GLN 191 191 52180 1 . VAL 192 192 52180 1 . ASN 193 193 52180 1 . GLU 194 194 52180 1 . ALA 195 195 52180 1 . GLU 196 196 52180 1 . SER 197 197 52180 1 . GLN 198 198 52180 1 . ALA 199 199 52180 1 . ARG 200 200 52180 1 . ALA 201 201 52180 1 . ILE 202 202 52180 1 . VAL 203 203 52180 1 . ASP 204 204 52180 1 . GLN 205 205 52180 1 . ALA 206 206 52180 1 . ARG 207 207 52180 1 . ASN 208 208 52180 1 . GLY 209 209 52180 1 . ALA 210 210 52180 1 . ASP 211 211 52180 1 . PHE 212 212 52180 1 . GLY 213 213 52180 1 . LYS 214 214 52180 1 . LEU 215 215 52180 1 . ALA 216 216 52180 1 . ILE 217 217 52180 1 . ALA 218 218 52180 1 . HIS 219 219 52180 1 . SER 220 220 52180 1 . ALA 221 221 52180 1 . ASP 222 222 52180 1 . GLN 223 223 52180 1 . GLN 224 224 52180 1 . ALA 225 225 52180 1 . LEU 226 226 52180 1 . ASN 227 227 52180 1 . GLY 228 228 52180 1 . GLY 229 229 52180 1 . GLN 230 230 52180 1 . MET 231 231 52180 1 . GLY 232 232 52180 1 . TRP 233 233 52180 1 . GLY 234 234 52180 1 . ARG 235 235 52180 1 . ILE 236 236 52180 1 . GLN 237 237 52180 1 . GLU 238 238 52180 1 . LEU 239 239 52180 1 . PRO 240 240 52180 1 . GLY 241 241 52180 1 . ILE 242 242 52180 1 . PHE 243 243 52180 1 . ALA 244 244 52180 1 . GLN 245 245 52180 1 . ALA 246 246 52180 1 . LEU 247 247 52180 1 . SER 248 248 52180 1 . THR 249 249 52180 1 . ALA 250 250 52180 1 . LYS 251 251 52180 1 . LYS 252 252 52180 1 . GLY 253 253 52180 1 . ASP 254 254 52180 1 . ILE 255 255 52180 1 . VAL 256 256 52180 1 . GLY 257 257 52180 1 . PRO 258 258 52180 1 . ILE 259 259 52180 1 . ARG 260 260 52180 1 . SER 261 261 52180 1 . GLY 262 262 52180 1 . VAL 263 263 52180 1 . GLY 264 264 52180 1 . PHE 265 265 52180 1 . HIS 266 266 52180 1 . ILE 267 267 52180 1 . LEU 268 268 52180 1 . LYS 269 269 52180 1 . VAL 270 270 52180 1 . ASN 271 271 52180 1 . ASP 272 272 52180 1 . LEU 273 273 52180 1 . ARG 274 274 52180 1 . GLY 275 275 52180 1 . GLU 276 276 52180 1 . SER 277 277 52180 1 . LYS 278 278 52180 1 . ASN 279 279 52180 1 . ILE 280 280 52180 1 . SER 281 281 52180 1 . VAL 282 282 52180 1 . THR 283 283 52180 1 . GLU 284 284 52180 1 . VAL 285 285 52180 1 . HIS 286 286 52180 1 . ALA 287 287 52180 1 . ARG 288 288 52180 1 . HIS 289 289 52180 1 . ILE 290 290 52180 1 . LEU 291 291 52180 1 . LEU 292 292 52180 1 . LYS 293 293 52180 1 . PRO 294 294 52180 1 . SER 295 295 52180 1 . PRO 296 296 52180 1 . ILE 297 297 52180 1 . MET 298 298 52180 1 . THR 299 299 52180 1 . ASP 300 300 52180 1 . GLU 301 301 52180 1 . GLN 302 302 52180 1 . ALA 303 303 52180 1 . ARG 304 304 52180 1 . VAL 305 305 52180 1 . LYS 306 306 52180 1 . LEU 307 307 52180 1 . GLU 308 308 52180 1 . GLN 309 309 52180 1 . ILE 310 310 52180 1 . ALA 311 311 52180 1 . ALA 312 312 52180 1 . ASP 313 313 52180 1 . ILE 314 314 52180 1 . LYS 315 315 52180 1 . SER 316 316 52180 1 . GLY 317 317 52180 1 . LYS 318 318 52180 1 . THR 319 319 52180 1 . THR 320 320 52180 1 . PHE 321 321 52180 1 . ALA 322 322 52180 1 . ALA 323 323 52180 1 . ALA 324 324 52180 1 . ALA 325 325 52180 1 . LYS 326 326 52180 1 . GLU 327 327 52180 1 . PHE 328 328 52180 1 . SER 329 329 52180 1 . GLN 330 330 52180 1 . ASP 331 331 52180 1 . PRO 332 332 52180 1 . GLY 333 333 52180 1 . SER 334 334 52180 1 . ALA 335 335 52180 1 . ASN 336 336 52180 1 . GLN 337 337 52180 1 . GLY 338 338 52180 1 . GLY 339 339 52180 1 . ASP 340 340 52180 1 . LEU 341 341 52180 1 . GLY 342 342 52180 1 . TRP 343 343 52180 1 . ALA 344 344 52180 1 . THR 345 345 52180 1 . PRO 346 346 52180 1 . ASP 347 347 52180 1 . ILE 348 348 52180 1 . PHE 349 349 52180 1 . ASP 350 350 52180 1 . PRO 351 351 52180 1 . ALA 352 352 52180 1 . PHE 353 353 52180 1 . ARG 354 354 52180 1 . ASP 355 355 52180 1 . ALA 356 356 52180 1 . LEU 357 357 52180 1 . THR 358 358 52180 1 . ARG 359 359 52180 1 . LEU 360 360 52180 1 . ASN 361 361 52180 1 . LYS 362 362 52180 1 . GLY 363 363 52180 1 . GLN 364 364 52180 1 . MET 365 365 52180 1 . SER 366 366 52180 1 . ALA 367 367 52180 1 . PRO 368 368 52180 1 . VAL 369 369 52180 1 . HIS 370 370 52180 1 . SER 371 371 52180 1 . SER 372 372 52180 1 . PHE 373 373 52180 1 . GLY 374 374 52180 1 . TRP 375 375 52180 1 . HIS 376 376 52180 1 . LEU 377 377 52180 1 . ILE 378 378 52180 1 . GLU 379 379 52180 1 . LEU 380 380 52180 1 . LEU 381 381 52180 1 . ASP 382 382 52180 1 . THR 383 383 52180 1 . ARG 384 384 52180 1 . ASN 385 385 52180 1 . VAL 386 386 52180 1 . ASP 387 387 52180 1 . LYS 388 388 52180 1 . THR 389 389 52180 1 . ASP 390 390 52180 1 . ALA 391 391 52180 1 . ALA 392 392 52180 1 . GLN 393 393 52180 1 . LYS 394 394 52180 1 . ASP 395 395 52180 1 . ARG 396 396 52180 1 . ALA 397 397 52180 1 . TYR 398 398 52180 1 . ARG 399 399 52180 1 . MET 400 400 52180 1 . LEU 401 401 52180 1 . MET 402 402 52180 1 . ASN 403 403 52180 1 . ARG 404 404 52180 1 . LYS 405 405 52180 1 . PHE 406 406 52180 1 . SER 407 407 52180 1 . GLU 408 408 52180 1 . GLU 409 409 52180 1 . ALA 410 410 52180 1 . ALA 411 411 52180 1 . SER 412 412 52180 1 . TRP 413 413 52180 1 . MET 414 414 52180 1 . GLN 415 415 52180 1 . GLU 416 416 52180 1 . GLN 417 417 52180 1 . ARG 418 418 52180 1 . ALA 419 419 52180 1 . SER 420 420 52180 1 . ALA 421 421 52180 1 . TYR 422 422 52180 1 . VAL 423 423 52180 1 . LYS 424 424 52180 1 . ILE 425 425 52180 1 . LEU 426 426 52180 1 . SER 427 427 52180 1 . ASN 428 428 52180 1 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 52180 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52180 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 52180 _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 . . . plasmid . . pET28b . . . 52180 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52180 _Sample.ID 1 _Sample.Name SurA _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 SurA [U-2H] . . 1 $entity_1 . . 52.5 5 100 uM . . . . 52180 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 52180 1 3 Tris-HCl 'natural abundance' . . . . . . 20 . . mM . . . . 52180 1 4 EDTA 'natural abundance' . . . . . . 5 . . mM . . . . 52180 1 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 52180 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Tris pH 8' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 52180 1 pH 8 . pH 52180 1 pressure 1 . atm 52180 1 temperature 25 . K 52180 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52180 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52180 1 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 52180 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '950-MHz Bruker Ascend Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 52180 _Experiment_list.ID 1 _Experiment_list.Details . 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 '2D 1H-13C HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52180 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 52180 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'SurA Ile and Met methyl assignments' _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 carbon' . . . . ppm 0 internal direct 1 . . . . . 52180 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52180 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 52180 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name SurA_Ile_Met_methyl_assignments _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _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 . _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 '2D 1H-13C HMQC' . . . 52180 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 . . 52180 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 46 46 MET HE1 H 1 1.997 . . 5 . . 3 . . 27 MET HE . 52180 1 2 . 1 . 1 46 46 MET HE2 H 1 1.997 . . 5 . . 3 . . 27 MET HE . 52180 1 3 . 1 . 1 46 46 MET HE3 H 1 1.997 . . 5 . . 3 . . 27 MET HE . 52180 1 4 . 1 . 1 46 46 MET CE C 13 17.459 . . 5 . . 1 . . 27 MET CE . 52180 1 5 . 1 . 1 70 70 ILE HD11 H 1 0.799 . . 5 . . 7 . . 51 ILE HD . 52180 1 6 . 1 . 1 70 70 ILE HD12 H 1 0.799 . . 5 . . 7 . . 51 ILE HD . 52180 1 7 . 1 . 1 70 70 ILE HD13 H 1 0.799 . . 5 . . 7 . . 51 ILE HD . 52180 1 8 . 1 . 1 70 70 ILE CD1 C 13 12.963 . . 5 . . 5 . . 51 ILE CD1 . 52180 1 9 . 1 . 1 71 71 MET HE1 H 1 1.904 . . 1 . . 10 . . 52 MET HE . 52180 1 10 . 1 . 1 71 71 MET HE2 H 1 1.904 . . 1 . . 10 . . 52 MET HE . 52180 1 11 . 1 . 1 71 71 MET HE3 H 1 1.904 . . 1 . . 10 . . 52 MET HE . 52180 1 12 . 1 . 1 71 71 MET CE C 13 16.653 . . 1 . . 9 . . 52 MET CE . 52180 1 13 . 1 . 1 75 75 ILE HD11 H 1 0.575 . . 1 . . 12 . . 56 ILE HD . 52180 1 14 . 1 . 1 75 75 ILE HD12 H 1 0.575 . . 1 . . 12 . . 56 ILE HD . 52180 1 15 . 1 . 1 75 75 ILE HD13 H 1 0.575 . . 1 . . 12 . . 56 ILE HD . 52180 1 16 . 1 . 1 75 75 ILE CD1 C 13 14.186 . . 1 . . 11 . . 56 ILE CD1 . 52180 1 17 . 1 . 1 76 76 MET HE1 H 1 2.032 . . 1 . . 14 . . 57 MET HE . 52180 1 18 . 1 . 1 76 76 MET HE2 H 1 2.032 . . 1 . . 14 . . 57 MET HE . 52180 1 19 . 1 . 1 76 76 MET HE3 H 1 2.032 . . 1 . . 14 . . 57 MET HE . 52180 1 20 . 1 . 1 76 76 MET CE C 13 17.024 . . 1 . . 13 . . 57 MET CE . 52180 1 21 . 1 . 1 79 79 ILE HD11 H 1 0.681 . . 1 . . 16 . . 60 ILE HD . 52180 1 22 . 1 . 1 79 79 ILE HD12 H 1 0.681 . . 1 . . 16 . . 60 ILE HD . 52180 1 23 . 1 . 1 79 79 ILE HD13 H 1 0.681 . . 1 . . 16 . . 60 ILE HD . 52180 1 24 . 1 . 1 79 79 ILE CD1 C 13 15.096 . . 1 . . 15 . . 60 ILE CD1 . 52180 1 25 . 1 . 1 80 80 ILE HD11 H 1 0.992 . . 1 . . 17 . . 61 ILE HD . 52180 1 26 . 1 . 1 80 80 ILE HD12 H 1 0.992 . . 1 . . 17 . . 61 ILE HD . 52180 1 27 . 1 . 1 80 80 ILE HD13 H 1 0.992 . . 1 . . 17 . . 61 ILE HD . 52180 1 28 . 1 . 1 80 80 ILE CD1 C 13 13.747 . . 1 . . 18 . . 61 ILE CD1 . 52180 1 29 . 1 . 1 83 83 MET HE1 H 1 2.144 . . 1 . . 20 . . 64 MET HE . 52180 1 30 . 1 . 1 83 83 MET HE2 H 1 2.144 . . 1 . . 20 . . 64 MET HE . 52180 1 31 . 1 . 1 83 83 MET HE3 H 1 2.144 . . 1 . . 20 . . 64 MET HE . 52180 1 32 . 1 . 1 83 83 MET CE C 13 17.395 . . 1 . . 19 . . 64 MET CE . 52180 1 33 . 1 . 1 87 87 MET HE1 H 1 2.149 . . 1 . . 22 . . 68 MET HE . 52180 1 34 . 1 . 1 87 87 MET HE2 H 1 2.149 . . 1 . . 22 . . 68 MET HE . 52180 1 35 . 1 . 1 87 87 MET HE3 H 1 2.149 . . 1 . . 22 . . 68 MET HE . 52180 1 36 . 1 . 1 87 87 MET CE C 13 17.020 . . 1 . . 21 . . 68 MET CE . 52180 1 37 . 1 . 1 91 91 ILE HD11 H 1 0.639 . . 1 . . 23 . . 72 ILE HD . 52180 1 38 . 1 . 1 91 91 ILE HD12 H 1 0.639 . . 1 . . 23 . . 72 ILE HD . 52180 1 39 . 1 . 1 91 91 ILE HD13 H 1 0.639 . . 1 . . 23 . . 72 ILE HD . 52180 1 40 . 1 . 1 91 91 ILE CD1 C 13 9.273 . . 1 . . 24 . . 72 ILE CD1 . 52180 1 41 . 1 . 1 100 100 ILE HD11 H 1 0.901 . . 5 . . 25 . . 81 ILE HD . 52180 1 42 . 1 . 1 100 100 ILE HD12 H 1 0.901 . . 5 . . 25 . . 81 ILE HD . 52180 1 43 . 1 . 1 100 100 ILE HD13 H 1 0.901 . . 5 . . 25 . . 81 ILE HD . 52180 1 44 . 1 . 1 100 100 ILE CD1 C 13 13.560 . . 5 . . 27 . . 81 ILE CD1 . 52180 1 45 . 1 . 1 103 103 ILE HD11 H 1 0.906 . . 5 . . 31 . . 84 ILE HD . 52180 1 46 . 1 . 1 103 103 ILE HD12 H 1 0.906 . . 5 . . 31 . . 84 ILE HD . 52180 1 47 . 1 . 1 103 103 ILE HD13 H 1 0.906 . . 5 . . 31 . . 84 ILE HD . 52180 1 48 . 1 . 1 103 103 ILE CD1 C 13 13.582 . . 5 . . 29 . . 84 ILE CD1 . 52180 1 49 . 1 . 1 109 109 MET HE1 H 1 2.043 . . 1 . . 34 . . 90 MET HE . 52180 1 50 . 1 . 1 109 109 MET HE2 H 1 2.043 . . 1 . . 34 . . 90 MET HE . 52180 1 51 . 1 . 1 109 109 MET HE3 H 1 2.043 . . 1 . . 34 . . 90 MET HE . 52180 1 52 . 1 . 1 109 109 MET CE C 13 17.328 . . 1 . . 33 . . 90 MET CE . 52180 1 53 . 1 . 1 114 114 MET HE1 H 1 2.074 . . 1 . . 36 . . 95 MET HE . 52180 1 54 . 1 . 1 114 114 MET HE2 H 1 2.074 . . 1 . . 36 . . 95 MET HE . 52180 1 55 . 1 . 1 114 114 MET HE3 H 1 2.074 . . 1 . . 36 . . 95 MET HE . 52180 1 56 . 1 . 1 114 114 MET CE C 13 18.287 . . 1 . . 35 . . 95 MET CE . 52180 1 57 . 1 . 1 132 132 ILE HD11 H 1 0.364 . . 1 . . 38 . . 113 ILE HD . 52180 1 58 . 1 . 1 132 132 ILE HD12 H 1 0.364 . . 1 . . 38 . . 113 ILE HD . 52180 1 59 . 1 . 1 132 132 ILE HD13 H 1 0.364 . . 1 . . 38 . . 113 ILE HD . 52180 1 60 . 1 . 1 132 132 ILE CD1 C 13 8.540 . . 1 . . 37 . . 113 ILE CD1 . 52180 1 61 . 1 . 1 136 136 MET HE1 H 1 1.975 . . 1 . . 40 . . 117 MET HE . 52180 1 62 . 1 . 1 136 136 MET HE2 H 1 1.975 . . 1 . . 40 . . 117 MET HE . 52180 1 63 . 1 . 1 136 136 MET HE3 H 1 1.975 . . 1 . . 40 . . 117 MET HE . 52180 1 64 . 1 . 1 136 136 MET CE C 13 16.945 . . 1 . . 39 . . 117 MET CE . 52180 1 65 . 1 . 1 137 137 ILE HD11 H 1 0.838 . . 1 . . 42 . . 118 ILE HD . 52180 1 66 . 1 . 1 137 137 ILE HD12 H 1 0.838 . . 1 . . 42 . . 118 ILE HD . 52180 1 67 . 1 . 1 137 137 ILE HD13 H 1 0.838 . . 1 . . 42 . . 118 ILE HD . 52180 1 68 . 1 . 1 137 137 ILE CD1 C 13 13.720 . . 1 . . 41 . . 118 ILE CD1 . 52180 1 69 . 1 . 1 138 138 ILE HD11 H 1 0.844 . . 1 . . 44 . . 119 ILE HD . 52180 1 70 . 1 . 1 138 138 ILE HD12 H 1 0.844 . . 1 . . 44 . . 119 ILE HD . 52180 1 71 . 1 . 1 138 138 ILE HD13 H 1 0.844 . . 1 . . 44 . . 119 ILE HD . 52180 1 72 . 1 . 1 138 138 ILE CD1 C 13 14.070 . . 1 . . 43 . . 119 ILE CD1 . 52180 1 73 . 1 . 1 150 150 ILE HD11 H 1 0.885 . . 1 . . 46 . . 131 ILE HD . 52180 1 74 . 1 . 1 150 150 ILE HD12 H 1 0.885 . . 1 . . 46 . . 131 ILE HD . 52180 1 75 . 1 . 1 150 150 ILE HD13 H 1 0.885 . . 1 . . 46 . . 131 ILE HD . 52180 1 76 . 1 . 1 150 150 ILE CD1 C 13 14.417 . . 1 . . 45 . . 131 ILE CD1 . 52180 1 77 . 1 . 1 152 152 ILE HD11 H 1 0.481 . . 1 . . 48 . . 133 ILE HD . 52180 1 78 . 1 . 1 152 152 ILE HD12 H 1 0.481 . . 1 . . 48 . . 133 ILE HD . 52180 1 79 . 1 . 1 152 152 ILE HD13 H 1 0.481 . . 1 . . 48 . . 133 ILE HD . 52180 1 80 . 1 . 1 152 152 ILE CD1 C 13 12.668 . . 1 . . 47 . . 133 ILE CD1 . 52180 1 81 . 1 . 1 179 179 ILE HD11 H 1 -0.173 . . 1 . . 50 . . 160 ILE HD . 52180 1 82 . 1 . 1 179 179 ILE HD12 H 1 -0.173 . . 1 . . 50 . . 160 ILE HD . 52180 1 83 . 1 . 1 179 179 ILE HD13 H 1 -0.173 . . 1 . . 50 . . 160 ILE HD . 52180 1 84 . 1 . 1 179 179 ILE CD1 C 13 13.092 . . 1 . . 49 . . 160 ILE CD1 . 52180 1 85 . 1 . 1 181 181 ILE HD11 H 1 0.599 . . 1 . . 51 . . 162 ILE HD . 52180 1 86 . 1 . 1 181 181 ILE HD12 H 1 0.599 . . 1 . . 51 . . 162 ILE HD . 52180 1 87 . 1 . 1 181 181 ILE HD13 H 1 0.599 . . 1 . . 51 . . 162 ILE HD . 52180 1 88 . 1 . 1 181 181 ILE CD1 C 13 9.468 . . 1 . . 52 . . 162 ILE CD1 . 52180 1 89 . 1 . 1 202 202 ILE HD11 H 1 0.573 . . 5 . . 55 . . 183 ILE HD . 52180 1 90 . 1 . 1 202 202 ILE HD12 H 1 0.573 . . 5 . . 55 . . 183 ILE HD . 52180 1 91 . 1 . 1 202 202 ILE HD13 H 1 0.573 . . 5 . . 55 . . 183 ILE HD . 52180 1 92 . 1 . 1 202 202 ILE CD1 C 13 14.333 . . 5 . . 53 . . 183 ILE CD1 . 52180 1 93 . 1 . 1 217 217 ILE HD11 H 1 0.705 . . 1 . . 58 . . 198 ILE HD . 52180 1 94 . 1 . 1 217 217 ILE HD12 H 1 0.705 . . 1 . . 58 . . 198 ILE HD . 52180 1 95 . 1 . 1 217 217 ILE HD13 H 1 0.705 . . 1 . . 58 . . 198 ILE HD . 52180 1 96 . 1 . 1 217 217 ILE CD1 C 13 13.982 . . 1 . . 57 . . 198 ILE CD1 . 52180 1 97 . 1 . 1 231 231 MET HE1 H 1 1.912 . . 1 . . 60 . . 212 MET HE . 52180 1 98 . 1 . 1 231 231 MET HE2 H 1 1.912 . . 1 . . 60 . . 212 MET HE . 52180 1 99 . 1 . 1 231 231 MET HE3 H 1 1.912 . . 1 . . 60 . . 212 MET HE . 52180 1 100 . 1 . 1 231 231 MET CE C 13 16.248 . . 1 . . 59 . . 212 MET CE . 52180 1 101 . 1 . 1 236 236 ILE HD11 H 1 0.841 . . 1 . . 62 . . 217 ILE HD . 52180 1 102 . 1 . 1 236 236 ILE HD12 H 1 0.841 . . 1 . . 62 . . 217 ILE HD . 52180 1 103 . 1 . 1 236 236 ILE HD13 H 1 0.841 . . 1 . . 62 . . 217 ILE HD . 52180 1 104 . 1 . 1 236 236 ILE CD1 C 13 13.132 . . 1 . . 61 . . 217 ILE CD1 . 52180 1 105 . 1 . 1 242 242 ILE HD11 H 1 0.277 . . 1 . . 64 . . 223 ILE HD . 52180 1 106 . 1 . 1 242 242 ILE HD12 H 1 0.277 . . 1 . . 64 . . 223 ILE HD . 52180 1 107 . 1 . 1 242 242 ILE HD13 H 1 0.277 . . 1 . . 64 . . 223 ILE HD . 52180 1 108 . 1 . 1 242 242 ILE CD1 C 13 14.087 . . 1 . . 63 . . 223 ILE CD1 . 52180 1 109 . 1 . 1 255 255 ILE HD11 H 1 0.694 . . 1 . . 65 . . 236 ILE HD . 52180 1 110 . 1 . 1 255 255 ILE HD12 H 1 0.694 . . 1 . . 65 . . 236 ILE HD . 52180 1 111 . 1 . 1 255 255 ILE HD13 H 1 0.694 . . 1 . . 65 . . 236 ILE HD . 52180 1 112 . 1 . 1 255 255 ILE CD1 C 13 10.861 . . 1 . . 66 . . 236 ILE CD1 . 52180 1 113 . 1 . 1 259 259 ILE HD11 H 1 0.800 . . 5 . . 69 . . 240 ILE HD . 52180 1 114 . 1 . 1 259 259 ILE HD12 H 1 0.800 . . 5 . . 69 . . 240 ILE HD . 52180 1 115 . 1 . 1 259 259 ILE HD13 H 1 0.800 . . 5 . . 69 . . 240 ILE HD . 52180 1 116 . 1 . 1 259 259 ILE CD1 C 13 13.944 . . 5 . . 67 . . 240 ILE CD1 . 52180 1 117 . 1 . 1 267 267 ILE HD11 H 1 0.788 . . 1 . . 71 . . 248 ILE HD . 52180 1 118 . 1 . 1 267 267 ILE HD12 H 1 0.788 . . 1 . . 71 . . 248 ILE HD . 52180 1 119 . 1 . 1 267 267 ILE HD13 H 1 0.788 . . 1 . . 71 . . 248 ILE HD . 52180 1 120 . 1 . 1 267 267 ILE CD1 C 13 15.941 . . 1 . . 72 . . 248 ILE CD1 . 52180 1 121 . 1 . 1 280 280 ILE HD11 H 1 0.810 . . 5 . . 75 . . 261 ILE HD . 52180 1 122 . 1 . 1 280 280 ILE HD12 H 1 0.810 . . 5 . . 75 . . 261 ILE HD . 52180 1 123 . 1 . 1 280 280 ILE HD13 H 1 0.810 . . 5 . . 75 . . 261 ILE HD . 52180 1 124 . 1 . 1 280 280 ILE CD1 C 13 12.984 . . 5 . . 73 . . 261 ILE CD1 . 52180 1 125 . 1 . 1 290 290 ILE HD11 H 1 0.054 . . 1 . . 77 . . 271 ILE HD . 52180 1 126 . 1 . 1 290 290 ILE HD12 H 1 0.054 . . 1 . . 77 . . 271 ILE HD . 52180 1 127 . 1 . 1 290 290 ILE HD13 H 1 0.054 . . 1 . . 77 . . 271 ILE HD . 52180 1 128 . 1 . 1 290 290 ILE CD1 C 13 13.223 . . 1 . . 78 . . 271 ILE CD1 . 52180 1 129 . 1 . 1 297 297 ILE HD11 H 1 0.852 . . 1 . . 79 . . 278 ILE HD . 52180 1 130 . 1 . 1 297 297 ILE HD12 H 1 0.852 . . 1 . . 79 . . 278 ILE HD . 52180 1 131 . 1 . 1 297 297 ILE HD13 H 1 0.852 . . 1 . . 79 . . 278 ILE HD . 52180 1 132 . 1 . 1 297 297 ILE CD1 C 13 13.838 . . 1 . . 80 . . 278 ILE CD1 . 52180 1 133 . 1 . 1 298 298 MET HE1 H 1 1.989 . . 1 . . 82 . . 279 MET HE . 52180 1 134 . 1 . 1 298 298 MET HE2 H 1 1.989 . . 1 . . 82 . . 279 MET HE . 52180 1 135 . 1 . 1 298 298 MET HE3 H 1 1.989 . . 1 . . 82 . . 279 MET HE . 52180 1 136 . 1 . 1 298 298 MET CE C 13 16.843 . . 1 . . 81 . . 279 MET CE . 52180 1 137 . 1 . 1 310 310 ILE HD11 H 1 0.100 . . 1 . . 83 . . 291 ILE HD . 52180 1 138 . 1 . 1 310 310 ILE HD12 H 1 0.100 . . 1 . . 83 . . 291 ILE HD . 52180 1 139 . 1 . 1 310 310 ILE HD13 H 1 0.100 . . 1 . . 83 . . 291 ILE HD . 52180 1 140 . 1 . 1 310 310 ILE CD1 C 13 14.012 . . 1 . . 84 . . 291 ILE CD1 . 52180 1 141 . 1 . 1 314 314 ILE HD11 H 1 0.509 . . 1 . . 85 . . 295 ILE HD . 52180 1 142 . 1 . 1 314 314 ILE HD12 H 1 0.509 . . 1 . . 85 . . 295 ILE HD . 52180 1 143 . 1 . 1 314 314 ILE HD13 H 1 0.509 . . 1 . . 85 . . 295 ILE HD . 52180 1 144 . 1 . 1 314 314 ILE CD1 C 13 15.715 . . 1 . . 86 . . 295 ILE CD1 . 52180 1 145 . 1 . 1 348 348 ILE HD11 H 1 0.446 . . 1 . . 88 . . 329 ILE HD . 52180 1 146 . 1 . 1 348 348 ILE HD12 H 1 0.446 . . 1 . . 88 . . 329 ILE HD . 52180 1 147 . 1 . 1 348 348 ILE HD13 H 1 0.446 . . 1 . . 88 . . 329 ILE HD . 52180 1 148 . 1 . 1 348 348 ILE CD1 C 13 14.339 . . 1 . . 87 . . 329 ILE CD1 . 52180 1 149 . 1 . 1 365 365 MET HE1 H 1 2.239 . . 1 . . 90 . . 346 MET HE . 52180 1 150 . 1 . 1 365 365 MET HE2 H 1 2.239 . . 1 . . 90 . . 346 MET HE . 52180 1 151 . 1 . 1 365 365 MET HE3 H 1 2.239 . . 1 . . 90 . . 346 MET HE . 52180 1 152 . 1 . 1 365 365 MET CE C 13 16.242 . . 1 . . 89 . . 346 MET CE . 52180 1 153 . 1 . 1 378 378 ILE HD11 H 1 -0.270 . . 1 . . 91 . . 359 ILE HD . 52180 1 154 . 1 . 1 378 378 ILE HD12 H 1 -0.270 . . 1 . . 91 . . 359 ILE HD . 52180 1 155 . 1 . 1 378 378 ILE HD13 H 1 -0.270 . . 1 . . 91 . . 359 ILE HD . 52180 1 156 . 1 . 1 378 378 ILE CD1 C 13 13.800 . . 1 . . 92 . . 359 ILE CD1 . 52180 1 157 . 1 . 1 400 400 MET HE1 H 1 1.995 . . 5 . . 95 . . 381 MET HE . 52180 1 158 . 1 . 1 400 400 MET HE2 H 1 1.995 . . 5 . . 95 . . 381 MET HE . 52180 1 159 . 1 . 1 400 400 MET HE3 H 1 1.995 . . 5 . . 95 . . 381 MET HE . 52180 1 160 . 1 . 1 400 400 MET CE C 13 17.267 . . 5 . . 93 . . 381 MET CE . 52180 1 161 . 1 . 1 402 402 MET HE1 H 1 2.021 . . 1 . . 98 . . 383 MET HE . 52180 1 162 . 1 . 1 402 402 MET HE2 H 1 2.021 . . 1 . . 98 . . 383 MET HE . 52180 1 163 . 1 . 1 402 402 MET HE3 H 1 2.021 . . 1 . . 98 . . 383 MET HE . 52180 1 164 . 1 . 1 402 402 MET CE C 13 16.626 . . 1 . . 97 . . 383 MET CE . 52180 1 165 . 1 . 1 414 414 MET HE1 H 1 2.180 . . 1 . . 100 . . 395 MET HE . 52180 1 166 . 1 . 1 414 414 MET HE2 H 1 2.180 . . 1 . . 100 . . 395 MET HE . 52180 1 167 . 1 . 1 414 414 MET HE3 H 1 2.180 . . 1 . . 100 . . 395 MET HE . 52180 1 168 . 1 . 1 414 414 MET CE C 13 17.350 . . 1 . . 99 . . 395 MET CE . 52180 1 169 . 1 . 1 425 425 ILE HD11 H 1 0.745 . . 1 . . 102 . . 406 ILE HD . 52180 1 170 . 1 . 1 425 425 ILE HD12 H 1 0.745 . . 1 . . 102 . . 406 ILE HD . 52180 1 171 . 1 . 1 425 425 ILE HD13 H 1 0.745 . . 1 . . 102 . . 406 ILE HD . 52180 1 172 . 1 . 1 425 425 ILE CD1 C 13 12.112 . . 1 . . 101 . . 406 ILE CD1 . 52180 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 52180 1 1 2 52180 1 1 3 52180 1 1 157 52180 1 1 158 52180 1 1 159 52180 1 2 4 52180 1 2 160 52180 1 3 5 52180 1 3 6 52180 1 3 7 52180 1 3 121 52180 1 3 122 52180 1 3 123 52180 1 4 8 52180 1 4 124 52180 1 5 41 52180 1 5 42 52180 1 5 43 52180 1 5 45 52180 1 5 46 52180 1 5 47 52180 1 6 44 52180 1 6 48 52180 1 7 89 52180 1 7 90 52180 1 7 91 52180 1 7 113 52180 1 7 114 52180 1 7 115 52180 1 8 92 52180 1 8 116 52180 1 stop_ save_