data_6449 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 15N and 13C chemical shift assignments for human retinoid X receptor ligand-binding domain with and without 9-cis retinoic acid ; _BMRB_accession_number 6449 _BMRB_flat_file_name bmr6449.str _Entry_type original _Submission_date 2004-12-10 _Accession_date 2004-12-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lu Jianyun . . 2 Cistola David P. . 3 Ellen Li . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 137 "13C chemical shifts" 366 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-17 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6429 'apo form of the protein' stop_ _Original_release_date 2006-04-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Analysis of ligand binding and protein dynamics of human retinoid x receptor alpha ligand-binding domain by nuclear magnetic resonance ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16460010 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lu Jianyun . . 2 Cistola David P. . 3 Li Ellen . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1629 _Page_last 1639 _Year 2006 _Details . loop_ _Keyword NMR stop_ save_ ####################################### # Cited references within the entry # ####################################### save_Citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'Crystal structure of the ligand-binding domain of the human nuclear receptor RXR-alpha' _Citation_status . _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7760929 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bourguet William . . stop_ _Journal_abbreviation Nature _Journal_name_full . _Journal_volume 375 _Journal_issue 6530 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 377 _Page_last 382 _Year 1995 _Details . loop_ _Keyword 'X-ray structure' stop_ save_ save_Citation_3 _Saveframe_category citation _Citation_full . _Citation_title ; Crystal structure of the human RXRalpha ligand-binding domain bound to its natural ligand: 9-cis retinoic acid ; _Citation_status . _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10835357 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Egea Pascal F . stop_ _Journal_abbreviation 'EMBO J.' _Journal_name_full . _Journal_volume 19 _Journal_issue 11 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 2592 _Page_last 2601 _Year 2000 _Details . loop_ _Keyword 'X-ray structure' stop_ save_ save_Citation_4 _Saveframe_category citation _Citation_full . _Citation_title ; Ligand-induced Stabilization of PPARgamma Monitored by NMR Spectroscopy: Implications for Nuclear Receptor Activation ; _Citation_status . _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10764590 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johnson Bruce A . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full . _Journal_volume 298 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 187 _Page_last 194 _Year 2000 _Details . loop_ _Keyword NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly_RXRalpha_LBD_1 _Saveframe_category molecular_system _Mol_system_name 'RXRalpha ligand-binding domain dimer' _Abbreviation_common 'RXRalpha ligand-binding domain dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'retinoid X receptor alpha ligand-binding domain, chain 1' $RXRalpha_LBD_1 'retinoid X receptor alpha ligand-binding domain, chain 2' $RXRalpha_LBD_1 '9-cis retinoic acid' $REA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RXRalpha_LBD_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'RXRalpha ligand-binding domain' _Name_variant 'RXRA LBD' _Abbreviation_common 'RXRA LBD' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 240 _Mol_residue_sequence ; TSSANEDMPVERILEAELAV EPKTETYVEANMGLNPSSPN DPVTNICQAADKQLFTLVEW AKRIPHFSELPLDDQVILLR AGWNELLIASFSHRSIAVKD GILLATGLHVHRNSAHSAGV GAIFDRVLTELVSKMRDMQM DKTELGCLRAIVLFNPDSKG LSNPAEVEALREKVYASLEA YCKHKYPEQPGRFAKLLLRL PALRSIGLKCLEHLFFFKLI GDTPIDTFLMEMLEAPHQMT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 223 THR 2 224 SER 3 225 SER 4 226 ALA 5 227 ASN 6 228 GLU 7 229 ASP 8 230 MET 9 231 PRO 10 232 VAL 11 233 GLU 12 234 ARG 13 235 ILE 14 236 LEU 15 237 GLU 16 238 ALA 17 239 GLU 18 240 LEU 19 241 ALA 20 242 VAL 21 243 GLU 22 244 PRO 23 245 LYS 24 246 THR 25 247 GLU 26 248 THR 27 249 TYR 28 250 VAL 29 251 GLU 30 252 ALA 31 253 ASN 32 254 MET 33 255 GLY 34 256 LEU 35 257 ASN 36 258 PRO 37 259 SER 38 260 SER 39 261 PRO 40 262 ASN 41 263 ASP 42 264 PRO 43 265 VAL 44 266 THR 45 267 ASN 46 268 ILE 47 269 CYS 48 270 GLN 49 271 ALA 50 272 ALA 51 273 ASP 52 274 LYS 53 275 GLN 54 276 LEU 55 277 PHE 56 278 THR 57 279 LEU 58 280 VAL 59 281 GLU 60 282 TRP 61 283 ALA 62 284 LYS 63 285 ARG 64 286 ILE 65 287 PRO 66 288 HIS 67 289 PHE 68 290 SER 69 291 GLU 70 292 LEU 71 293 PRO 72 294 LEU 73 295 ASP 74 296 ASP 75 297 GLN 76 298 VAL 77 299 ILE 78 300 LEU 79 301 LEU 80 302 ARG 81 303 ALA 82 304 GLY 83 305 TRP 84 306 ASN 85 307 GLU 86 308 LEU 87 309 LEU 88 310 ILE 89 311 ALA 90 312 SER 91 313 PHE 92 314 SER 93 315 HIS 94 316 ARG 95 317 SER 96 318 ILE 97 319 ALA 98 320 VAL 99 321 LYS 100 322 ASP 101 323 GLY 102 324 ILE 103 325 LEU 104 326 LEU 105 327 ALA 106 328 THR 107 329 GLY 108 330 LEU 109 331 HIS 110 332 VAL 111 333 HIS 112 334 ARG 113 335 ASN 114 336 SER 115 337 ALA 116 338 HIS 117 339 SER 118 340 ALA 119 341 GLY 120 342 VAL 121 343 GLY 122 344 ALA 123 345 ILE 124 346 PHE 125 347 ASP 126 348 ARG 127 349 VAL 128 350 LEU 129 351 THR 130 352 GLU 131 353 LEU 132 354 VAL 133 355 SER 134 356 LYS 135 357 MET 136 358 ARG 137 359 ASP 138 360 MET 139 361 GLN 140 362 MET 141 363 ASP 142 364 LYS 143 365 THR 144 366 GLU 145 367 LEU 146 368 GLY 147 369 CYS 148 370 LEU 149 371 ARG 150 372 ALA 151 373 ILE 152 374 VAL 153 375 LEU 154 376 PHE 155 377 ASN 156 378 PRO 157 379 ASP 158 380 SER 159 381 LYS 160 382 GLY 161 383 LEU 162 384 SER 163 385 ASN 164 386 PRO 165 387 ALA 166 388 GLU 167 389 VAL 168 390 GLU 169 391 ALA 170 392 LEU 171 393 ARG 172 394 GLU 173 395 LYS 174 396 VAL 175 397 TYR 176 398 ALA 177 399 SER 178 400 LEU 179 401 GLU 180 402 ALA 181 403 TYR 182 404 CYS 183 405 LYS 184 406 HIS 185 407 LYS 186 408 TYR 187 409 PRO 188 410 GLU 189 411 GLN 190 412 PRO 191 413 GLY 192 414 ARG 193 415 PHE 194 416 ALA 195 417 LYS 196 418 LEU 197 419 LEU 198 420 LEU 199 421 ARG 200 422 LEU 201 423 PRO 202 424 ALA 203 425 LEU 204 426 ARG 205 427 SER 206 428 ILE 207 429 GLY 208 430 LEU 209 431 LYS 210 432 CYS 211 433 LEU 212 434 GLU 213 435 HIS 214 436 LEU 215 437 PHE 216 438 PHE 217 439 PHE 218 440 LYS 219 441 LEU 220 442 ILE 221 443 GLY 222 444 ASP 223 445 THR 224 446 PRO 225 447 ILE 226 448 ASP 227 449 THR 228 450 PHE 229 451 LEU 230 452 MET 231 453 GLU 232 454 MET 233 455 LEU 234 456 GLU 235 457 ALA 236 458 PRO 237 459 HIS 238 460 GLN 239 461 MET 240 462 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 6429 RXRalpha_LBD_1 100.00 240 100.00 100.00 8.11e-176 PDB 1DKF "Crystal Structure Of A Heterodimeric Complex Of Rar And Rxr Ligand-Binding Domains" 97.08 233 99.14 99.57 3.95e-168 PDB 1FBY "Crystal Structure Of The Human Rxr Alpha Ligand Binding Domain Bound To 9-Cis Retinoic Acid" 99.58 239 100.00 100.00 5.02e-175 PDB 1FM6 "The 2.1 Angstrom Resolution Crystal Structure Of The Heterodimer Of The Human Rxralpha And Ppargamma Ligand Binding Domains Res" 99.17 238 100.00 100.00 2.59e-174 PDB 1FM9 "The 2.1 Angstrom Resolution Crystal Structure Of The Heterodimer Of The Human Rxralpha And Ppargamma Ligand Binding Domains Res" 99.17 238 100.00 100.00 2.59e-174 PDB 1G1U "The 2.5 Angstrom Resolution Crystal Structure Of The Rxralpha Ligand Binding Domain In Tetramer In The Absence Of Ligand" 99.17 238 100.00 100.00 2.59e-174 PDB 1G5Y "The 2.0 Angstrom Resolution Crystal Structure Of The Rxralpha Ligand Binding Domain Tetramer In The Presence Of A Non-Activatin" 99.17 238 100.00 100.00 2.59e-174 PDB 1K74 "The 2.3 Angstrom Resolution Crystal Structure Of The Heterodimer Of The Human Ppargamma And Rxralpha Ligand Binding Domains Res" 99.17 238 100.00 100.00 2.59e-174 PDB 1LBD "Ligand-Binding Domain Of The Human Nuclear Receptor Rxr-Alpha" 100.00 282 100.00 100.00 1.65e-175 PDB 1MV9 "Crystal Structure Of The Human Rxr Alpha Ligand Binding Domain Bound To The Eicosanoid Dha (Docosa Hexaenoic Acid) And A Coacti" 100.00 240 100.00 100.00 8.11e-176 PDB 1MVC "Crystal Structure Of The Human Rxr Alpha Ligand Binding Domain Bound To The Synthetic Agonist Compound Bms 649 And A Coactivato" 100.00 240 100.00 100.00 8.11e-176 PDB 1MZN "Crystal Structure At 1.9 Angstroems Resolution Of The Homodimer Of Human Rxr Alpha Ligand Binding Domain Bound To The Synthetic" 100.00 240 100.00 100.00 8.11e-176 PDB 1RDT "Crystal Structure Of A New Rexinoid Bound To The Rxralpha Ligand Binding Doamin In The RxralphaPPARGAMMA HETERODIMER" 99.58 242 99.58 99.58 2.20e-174 PDB 1XDK "Crystal Structure Of The RarbetaRXRALPHA LIGAND BINDING Domain Heterodimer In Complex With 9-Cis Retinoic Acid And A Fragment O" 99.17 238 99.16 99.58 8.21e-173 PDB 1XLS "Crystal Structure Of The Mouse CarRXR LBD HETERODIMER Bound To Tcpobop And 9cra And A Tif2 Peptide Containg The Third Lxxll Mot" 96.67 232 100.00 100.00 3.18e-169 PDB 1XV9 "Crystal Structure Of CarRXR HETERODIMER BOUND WITH SRC1 Peptide, Fatty Acid, And 5b-Pregnane-3,20-Dione." 98.33 236 100.00 100.00 4.93e-173 PDB 1XVP "Crystal Structure Of CarRXR HETERODIMER BOUND WITH SRC1 Peptide, Fatty Acid And Citco" 98.33 236 100.00 100.00 4.93e-173 PDB 2ACL "Liver X-Receptor Alpha Ligand Binding Domain With Sb313987" 99.17 238 100.00 100.00 2.59e-174 PDB 2P1T "Crystal Structure Of The Ligand Binding Domain Of The Retinoid X Receptor Alpha In Complex With 3-(2'-Methoxy)- Tetrahydronapht" 100.00 240 100.00 100.00 8.11e-176 PDB 2P1U "Crystal Structure Of The Ligand Binding Domain Of The Retinoid X Receptor Alpha In Complex With 3-(2'-Ethoxy)- Tetrahydronaphty" 100.00 240 100.00 100.00 8.11e-176 PDB 2P1V "Crystal Structure Of The Ligand Binding Domain Of The Retinoid X Receptor Alpha In Complex With 3-(2'-Propoxy)- Tetrahydronapht" 100.00 240 100.00 100.00 8.11e-176 PDB 2ZXZ "Crystal Structure Of The Human Rxr Alpha Ligand Binding Domain Bound To A Synthetic Agonist Compound And A Coactivator Peptide" 100.00 240 100.00 100.00 8.11e-176 PDB 2ZY0 "Crystal Structure Of The Human Rxr Alpha Ligand Binding Domain Bound To A Synthetic Agonist Compound And A Coactivator Peptide" 100.00 240 100.00 100.00 8.11e-176 PDB 3A9E "Crystal Structure Of A Mixed Agonist-bound Rar-alpha And Antagonist- Bound Rxr-alpha Heterodimer Ligand Binding Domains" 100.00 240 99.17 99.58 2.21e-174 PDB 3DZU "Intact Ppar Gamma - Rxr Alpha Nuclear Receptor Complex On Dna Bound With Bvt.13, 9-Cis Retinoic Acid And Ncoa2 Peptide" 100.00 467 100.00 100.00 2.74e-172 PDB 3DZY "Intact Ppar Gamma - Rxr Alpha Nuclear Receptor Complex On Dna Bound With Rosiglitazone, 9-Cis Retinoic Acid And Ncoa2 Peptide" 100.00 467 100.00 100.00 2.74e-172 PDB 3E00 "Intact Ppar Gamma - Rxr Alpha Nuclear Receptor Complex On Dna Bound With Gw9662, 9-Cis Retinoic Acid And Ncoa2 Peptide" 100.00 467 100.00 100.00 2.74e-172 PDB 3E94 "Crystal Structure Of Rxralpha Ligand Binding Domain In Complex With Tributyltin And A Coactivator Fragment" 100.00 244 100.00 100.00 6.97e-176 PDB 3FAL "Humanrxr Alpha & Mouse Lxr Alpha Complexed With Retenoic Acid And Gsk2186" 99.58 242 99.58 99.58 2.20e-174 PDB 3FC6 "Hrxralpha & Mlxralpha With An Indole Pharmacophore, Sb786875" 99.58 242 99.58 99.58 2.20e-174 PDB 3FUG "Crystal Structure Of The Retinoid X Receptor Ligand Binding Domain Bound To The Synthetic Agonist 3-[4-Hydroxy-3-(3,5, 5,8,8-Pe" 100.00 240 100.00 100.00 8.11e-176 PDB 3H0A "Crystal Structure Of Peroxisome Proliferator-activated Receptor Gamma (pparg) And Retinoic Acid Receptor Alpha (rxra) In Comple" 95.00 228 100.00 100.00 5.01e-166 PDB 3KWY "Crystal Structure Of Rxralpha Ligand Binding Domain In Complex With Triphenyltin And A Coactivator Fragment" 100.00 244 100.00 100.00 6.97e-176 PDB 3NSP "Crystal Structure Of Tetrameric Rxralpha-Lbd" 100.00 240 100.00 100.00 8.11e-176 PDB 3NSQ "Crystal Structure Of Tetrameric Rxralpha-Lbd Complexed With Antagonist Danthron" 100.00 240 100.00 100.00 8.11e-176 PDB 3OAP "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With 9-cis Retinoic Acid And The Coactivator" 96.25 231 100.00 100.00 2.43e-168 PDB 3OZJ "Crystal Structure Of Human Retinoic X Receptor Alpha Complexed With Bigelovin And Coactivator Src-1" 99.17 238 100.00 100.00 2.59e-174 PDB 3PCU "Crystal Structure Of Human Retinoic X Receptor Alpha Ligand-Binding Domain Complexed With Lx0278 And Src1 Peptide" 95.83 230 100.00 100.00 1.12e-167 PDB 3R29 "Crystal Structure Of Rxralpha Ligand-Binding Domain Complexed With Corepressor Smrt2" 100.00 240 100.00 100.00 8.11e-176 PDB 3R2A "Crystal Structure Of Rxralpha Ligand-Binding Domain Complexed With Corepressor Smrt2 And Antagonist Rhein" 100.00 240 100.00 100.00 8.11e-176 PDB 3R5M "Crystal Structure Of Rxralphalbd Complexed With The Agonist Magnolol" 100.00 240 100.00 100.00 8.11e-176 PDB 3UVV "Crystal Structure Of The Ligand Binding Domains Of The Thyroid Receptor:retinoid X Receptor Complexed With 3,3',5 Triiodo-L- Th" 99.58 244 99.58 99.58 1.80e-174 PDB 4J5W "Crystal Structure Of The Apo-pxr/rxralpha Lbd Heterotetramer Complex" 98.33 264 100.00 100.00 8.75e-173 PDB 4J5X "Crystal Structure Of The Sr12813-bound Pxr/rxralpha Lbd Heterotetramer Complex" 98.33 264 100.00 100.00 8.75e-173 PDB 4K4J "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With 9cuab30 And The Coactivator Peptide Gri" 96.25 231 100.00 100.00 2.43e-168 PDB 4K6I "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With Targretin And The Coactivator Peptide G" 96.25 231 100.00 100.00 2.43e-168 PDB 4M8E "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With (s) 4-methyl 9cuab30 Coactivator Peptid" 96.25 231 100.00 100.00 2.43e-168 PDB 4M8H "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With (r)4-methyl 9cuab30 And Coactivator Pep" 96.25 231 100.00 100.00 2.43e-168 PDB 4N5G "Crystal Structure Of Rxra Lbd Complexed With A Synthetic Modulator K8012" 100.00 244 100.00 100.00 6.97e-176 PDB 4N8R "Crystal Structure Of Rxra Lbd Complexed With A Synthetic Modulator K- 8008" 100.00 244 100.00 100.00 6.97e-176 PDB 4NQA "Crystal Structure Of Liganded Hrxr-alpha/hlxr-beta Heterodimer On Dna" 100.00 365 100.00 100.00 3.44e-174 PDB 4OC7 "Retinoic Acid Receptor Alpha In Complex With (e)-3-(3'-allyl-6- Hydroxy-[1,1'-biphenyl]-3-yl)acrylic Acid And A Fragment Of The" 100.00 254 100.00 100.00 5.55e-176 PDB 4POH "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With 8-methyl Uab30 And The Coactivator Pept" 96.25 231 100.00 100.00 2.43e-168 PDB 4POJ "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With 7-methyl Uab30 And The Coactivator Pept" 96.25 231 100.00 100.00 2.43e-168 PDB 4PP3 "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With 6-methyl Uab30 And The Coactivator Pept" 96.25 231 100.00 100.00 2.43e-168 PDB 4PP5 "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With 5-methyl Uab30 And The Coactivator Pept" 96.25 231 100.00 100.00 2.43e-168 DBJ BAE26004 "unnamed protein product [Mus musculus]" 100.00 467 99.17 99.58 8.14e-171 DBJ BAE73032 "hypothetical protein [Macaca fascicularis]" 100.00 462 98.75 98.75 2.21e-170 DBJ BAG54745 "unnamed protein product [Homo sapiens]" 100.00 365 100.00 100.00 3.44e-174 DBJ BAG72733 "retinoid X receptor, alpha [synthetic construct]" 100.00 462 100.00 100.00 1.35e-172 DBJ BAH02296 "retinoid X receptor, alpha [Homo sapiens]" 100.00 462 100.00 100.00 1.35e-172 EMBL CAA36982 "unnamed protein product [Homo sapiens]" 100.00 462 100.00 100.00 1.35e-172 EMBL CAA46962 "retinoid X receptor-alpha [Mus musculus]" 100.00 467 99.17 99.58 9.18e-171 EMBL CAL25727 "retinoid X receptor alpha [Rattus norvegicus]" 100.00 467 99.17 99.58 5.26e-171 EMBL CAL25728 "retinoid X receptor alpha [Rattus norvegicus]" 100.00 467 99.17 99.58 5.26e-171 EMBL CAL36079 "retinoid X receptor alpha [Rattus norvegicus]" 100.00 467 99.17 99.58 5.26e-171 GB AAA40080 "retinoid X receptor alpha [Mus musculus]" 100.00 467 99.17 99.58 9.18e-171 GB AAA42093 "retinoid X receptor alpha [Rattus norvegicus]" 100.00 467 99.17 99.58 6.62e-171 GB AAB36777 "RXR alpha 2 [Mus musculus]" 100.00 439 99.17 99.58 4.74e-171 GB AAB36778 "RXR alpha 3 [Mus musculus]" 100.00 439 99.17 99.58 4.74e-171 GB AAC95154 "retinoic acid receptor RXR [Cloning vector pERV3]" 100.00 479 100.00 100.00 2.39e-172 PRF 1609194A "retinoic acid receptor RXRalpha" 100.00 462 100.00 100.00 1.35e-172 REF NP_001277410 "retinoic acid receptor RXR-alpha isoform 2 [Mus musculus]" 100.00 439 99.17 99.58 4.74e-171 REF NP_001277411 "retinoic acid receptor RXR-alpha isoform 2 [Mus musculus]" 100.00 439 99.17 99.58 4.74e-171 REF NP_001278849 "retinoic acid receptor RXR-alpha isoform b [Homo sapiens]" 100.00 435 100.00 100.00 9.68e-173 REF NP_001278850 "retinoic acid receptor RXR-alpha isoform c [Homo sapiens]" 100.00 365 100.00 100.00 3.44e-174 REF NP_001291272 "retinoid X receptor, alpha [Bos taurus]" 100.00 439 98.75 100.00 3.53e-171 SP P19793 "RecName: Full=Retinoic acid receptor RXR-alpha; AltName: Full=Nuclear receptor subfamily 2 group B member 1; AltName: Full=Reti" 100.00 462 100.00 100.00 1.35e-172 SP P28700 "RecName: Full=Retinoic acid receptor RXR-alpha; AltName: Full=Nuclear receptor subfamily 2 group B member 1; AltName: Full=Reti" 100.00 467 99.17 99.58 9.18e-171 SP Q05343 "RecName: Full=Retinoic acid receptor RXR-alpha; AltName: Full=Nuclear receptor subfamily 2 group B member 1; AltName: Full=Reti" 100.00 467 99.17 99.58 6.62e-171 TPG DAA24096 "TPA: retinoid X receptor, alpha [Bos taurus]" 100.83 404 97.93 99.17 1.47e-169 stop_ save_ ############# # Ligands # ############# save_REA _Saveframe_category ligand _Mol_type non-polymer _Name_common "REA (RETINOIC ACID)" _BMRB_code . _PDB_code REA _Molecular_mass 300.435 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 09:25:33 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H14 H14 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H163 H163 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H173 H173 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H203 H203 H . 0 . ? HO2 HO2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C6 ? ? SING C1 C16 ? ? SING C1 C17 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? DOUB C5 C6 ? ? SING C5 C18 ? ? SING C6 C7 ? ? DOUB C7 C8 ? ? SING C7 H7 ? ? SING C8 C9 ? ? SING C8 H8 ? ? DOUB C9 C10 ? ? SING C9 C19 ? ? SING C10 C11 ? ? SING C10 H10 ? ? DOUB C11 C12 ? ? SING C11 H11 ? ? SING C12 C13 ? ? SING C12 H12 ? ? DOUB C13 C14 ? ? SING C13 C20 ? ? SING C14 C15 ? ? SING C14 H14 ? ? DOUB C15 O1 ? ? SING C15 O2 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C16 H163 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C17 H173 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C20 H203 ? ? SING O2 HO2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RXRalpha_LBD_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $RXRalpha_LBD_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RXRalpha_LBD_1 1.0 mM '[U-2H; U-13C; U-15N]' $REA 1.0 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_4D_TROSY-HNCOCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D TROSY-HNCOCA' _Sample_label $sample_1 save_ save_4D_TROSY-HNCOi-1CAi_2 _Saveframe_category NMR_applied_experiment _Experiment_name '4D TROSY-HNCOi-1CAi' _Sample_label $sample_1 save_ save_4D_TROSY-HNCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D TROSY-HNCACO' _Sample_label $sample_1 save_ save_4D_15N,15N-NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 15N,15N-NOESY' _Sample_label $sample_1 save_ save_3D_TROSY-HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCO' _Sample_label $sample_1 save_ save_3D_TROSY-HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HN(CA)CO' _Sample_label $sample_1 save_ save_3D_TROSY-HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCACB' _Sample_label $sample_1 save_ save_3D_TROSY_HN(CO)CACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HN(CO)CACB' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D TROSY-HNCOCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '4D TROSY-HNCOi-1CAi' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D TROSY-HNCACO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 15N,15N-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HN(CA)CO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HN(CO)CACB' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.2 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis DSS H 1 'methyl protons' ppm 0.0 external direct . . 1.0 DSS C 13 'methyl carbon' ppm 0.0 external indirect . . 1.0 DSS N 15 nitrogen ppm 0.0 external indirect . . 1.0 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_apo_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details '9-cis retinoic acid-free RXRalpha ligand-binding domain.' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'retinoid X receptor alpha ligand-binding domain, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 3 SER C C 174.9 0.1 1 2 . 3 SER CA C 58.4 0.2 1 3 . 4 ALA H H 8.31 0.01 1 4 . 4 ALA N N 126.1 0.1 1 5 . 4 ALA C C 178.4 0.1 1 6 . 4 ALA CA C 53.5 0.2 1 7 . 4 ALA CB C 18.2 0.2 1 8 . 5 ASN H H 8.26 0.01 1 9 . 5 ASN N N 117.0 0.1 1 10 . 5 ASN C C 175.9 0.1 1 11 . 5 ASN CA C 54.0 0.2 1 12 . 5 ASN CB C 38.3 0.2 1 13 . 6 GLU H H 7.95 0.01 1 14 . 6 GLU N N 119.2 0.1 1 15 . 6 GLU C C 177.0 0.1 1 16 . 6 GLU CA C 57.1 0.2 1 17 . 7 ASP H H 7.92 0.01 1 18 . 7 ASP N N 119.4 0.1 1 19 . 7 ASP C C 176.0 0.1 1 20 . 7 ASP CA C 54.8 0.2 1 21 . 8 MET H H 7.94 0.01 1 22 . 8 MET N N 119.0 0.1 1 23 . 9 PRO C C 180.3 0.1 1 24 . 9 PRO CA C 62.1 0.2 1 25 . 10 VAL H H 9.16 0.01 1 26 . 10 VAL N N 123.0 0.1 1 27 . 10 VAL C C 178.2 0.1 1 28 . 10 VAL CA C 64.9 0.2 1 29 . 10 VAL CB C 30.2 0.2 1 30 . 11 GLU H H 9.72 0.01 1 31 . 11 GLU N N 121.6 0.1 1 32 . 11 GLU C C 180.0 0.1 1 33 . 11 GLU CA C 59.8 0.2 1 34 . 12 ARG H H 7.19 0.01 1 35 . 12 ARG N N 116.6 0.1 1 36 . 12 ARG C C 179.0 0.1 1 37 . 12 ARG CA C 56.7 0.2 1 38 . 12 ARG CB C 29.8 0.2 1 39 . 13 ILE H H 7.11 0.01 1 40 . 13 ILE N N 123.2 0.1 1 41 . 13 ILE C C 177.4 0.1 1 42 . 13 ILE CA C 65.3 0.2 1 43 . 14 LEU H H 8.28 0.01 1 44 . 14 LEU N N 120.9 0.1 1 45 . 14 LEU C C 178.6 0.1 1 46 . 14 LEU CA C 57.7 0.2 1 47 . 14 LEU CB C 38.8 0.2 1 48 . 15 GLU H H 7.71 0.01 1 49 . 15 GLU N N 117.0 0.1 1 50 . 15 GLU C C 178.9 0.1 1 51 . 15 GLU CA C 59.2 0.2 1 52 . 16 ALA H H 7.51 0.01 1 53 . 16 ALA N N 122.9 0.1 1 54 . 16 ALA C C 179.0 0.1 1 55 . 16 ALA CA C 55.3 0.2 1 56 . 16 ALA CB C 17.6 0.2 1 57 . 17 GLU H H 7.53 0.01 1 58 . 17 GLU N N 115.1 0.1 1 59 . 17 GLU C C 180.7 0.1 1 60 . 17 GLU CA C 58.4 0.2 1 61 . 18 LEU H H 8.59 0.01 1 62 . 18 LEU N N 118.4 0.1 1 63 . 18 LEU C C 180.0 0.1 1 64 . 18 LEU CA C 56.8 0.2 1 65 . 18 LEU CB C 40.5 0.2 1 66 . 19 ALA H H 8.17 0.01 1 67 . 19 ALA N N 121.0 0.1 1 68 . 19 ALA C C 179.5 0.1 1 69 . 19 ALA CA C 54.0 0.2 1 70 . 20 VAL H H 6.93 0.01 1 71 . 20 VAL N N 106.2 0.1 1 72 . 20 VAL C C 176.1 0.1 1 73 . 20 VAL CA C 60.0 0.2 1 74 . 21 GLU H H 7.14 0.01 1 75 . 21 GLU N N 125.7 0.1 1 76 . 21 GLU C C 174.4 0.1 1 77 . 21 GLU CA C 54.4 0.2 1 78 . 21 GLU CB C 29.3 0.2 1 79 . 22 PRO C C 177.0 0.1 1 80 . 22 PRO CA C 62.7 0.2 1 81 . 23 LYS H H 8.49 0.01 1 82 . 23 LYS N N 122.6 0.1 1 83 . 23 LYS C C 176.7 0.1 1 84 . 23 LYS CA C 56.0 0.2 1 85 . 23 LYS CB C 31.5 0.2 1 86 . 24 THR H H 8.03 0.01 1 87 . 24 THR N N 117.3 0.1 1 88 . 24 THR C C 174.4 0.1 1 89 . 24 THR CA C 61.5 0.2 1 90 . 25 GLU H H 8.55 0.01 1 91 . 25 GLU N N 124.3 0.1 1 92 . 25 GLU C C 176.3 0.1 1 93 . 25 GLU CA C 56.3 0.2 1 94 . 26 THR H H 7.95 0.01 1 95 . 26 THR N N 115.7 0.1 1 96 . 26 THR C C 174.2 0.1 1 97 . 26 THR CA C 61.7 0.2 1 98 . 26 THR CB C 69.3 0.2 1 99 . 27 TYR H H 8.12 0.01 1 100 . 27 TYR N N 123.8 0.1 1 101 . 27 TYR C C 175.5 0.1 1 102 . 27 TYR CA C 57.8 0.2 1 103 . 27 TYR CB C 38.4 0.2 1 104 . 28 VAL H H 7.94 0.01 1 105 . 28 VAL N N 122.9 0.1 1 106 . 28 VAL C C 175.8 0.1 1 107 . 28 VAL CA C 61.4 0.2 1 108 . 28 VAL CB C 32.6 0.2 1 109 . 29 GLU H H 8.36 0.01 1 110 . 29 GLU N N 125.2 0.1 1 111 . 29 GLU C C 176.7 0.1 1 112 . 29 GLU CA C 56.5 0.2 1 113 . 29 GLU CB C 29.4 0.2 1 114 . 30 ALA H H 8.27 0.01 1 115 . 30 ALA N N 125.5 0.1 1 116 . 30 ALA C C 177.5 0.1 1 117 . 30 ALA CA C 52.4 0.2 1 118 . 30 ALA CB C 18.6 0.2 1 119 . 31 ASN H H 8.33 0.01 1 120 . 31 ASN N N 118.0 0.1 1 121 . 31 ASN C C 175.5 0.1 1 122 . 31 ASN CA C 52.6 0.2 1 123 . 31 ASN CB C 38.5 0.2 1 124 . 32 MET H H 8.22 0.01 1 125 . 32 MET N N 120.8 0.1 1 126 . 32 MET C C 176.7 0.1 1 127 . 32 MET CA C 55.3 0.2 1 128 . 32 MET CB C 31.4 0.2 1 129 . 33 GLY H H 8.25 0.01 1 130 . 33 GLY N N 109.6 0.1 1 131 . 33 GLY C C 173.9 0.1 1 132 . 33 GLY CA C 45.0 0.2 1 133 . 34 LEU H H 7.91 0.01 1 134 . 34 LEU N N 121.5 0.1 1 135 . 34 LEU C C 176.9 0.1 1 136 . 34 LEU CA C 54.7 0.2 1 137 . 34 LEU CB C 41.5 0.2 1 138 . 35 ASN H H 8.38 0.01 1 139 . 35 ASN N N 120.5 0.1 1 140 . 35 ASN C C 173.4 0.1 1 141 . 35 ASN CA C 51.1 0.2 1 142 . 35 ASN CB C 38.3 0.2 1 143 . 36 PRO C C 177.1 0.1 1 144 . 36 PRO CA C 63.2 0.2 1 145 . 37 SER H H 8.26 0.01 1 146 . 37 SER N N 115.7 0.1 1 147 . 37 SER C C 174.3 0.1 1 148 . 37 SER CA C 58.4 0.2 1 149 . 38 SER H H 8.07 0.01 1 150 . 38 SER N N 118.7 0.1 1 151 . 38 SER CA C 55.6 0.2 1 152 . 38 SER CB C 63.1 0.2 1 153 . 40 ASN C C 174.6 0.1 1 154 . 40 ASN CA C 52.9 0.2 1 155 . 40 ASN CB C 38.6 0.2 1 156 . 41 ASP H H 8.01 0.01 1 157 . 41 ASP N N 122.8 0.1 1 158 . 41 ASP C C 174.4 0.1 1 159 . 41 ASP CA C 52.5 0.2 1 160 . 41 ASP CB C 40.5 0.2 1 161 . 57 LEU C C 178.2 0.1 1 162 . 57 LEU CA C 57.9 0.2 1 163 . 57 LEU CB C 41.2 0.2 1 164 . 58 VAL H H 7.80 0.01 1 165 . 58 VAL N N 119.7 0.1 1 166 . 58 VAL C C 177.0 0.1 1 167 . 58 VAL CA C 66.4 0.2 1 168 . 58 VAL CB C 30.3 0.2 1 169 . 59 GLU H H 7.89 0.01 1 170 . 59 GLU N N 117.9 0.1 1 171 . 59 GLU C C 178.4 0.1 1 172 . 59 GLU CA C 58.5 0.2 1 173 . 60 TRP H H 7.92 0.01 1 174 . 60 TRP N N 120.3 0.1 1 175 . 60 TRP C C 176.4 0.1 1 176 . 60 TRP CA C 61.2 0.2 1 177 . 61 ALA H H 8.19 0.01 1 178 . 61 ALA N N 121.9 0.1 1 179 . 61 ALA C C 179.1 0.1 1 180 . 61 ALA CA C 54.3 0.2 1 181 . 62 LYS H H 7.74 0.01 1 182 . 62 LYS N N 111.7 0.1 1 183 . 62 LYS C C 178.7 0.1 1 184 . 62 LYS CA C 58.8 0.2 1 185 . 62 LYS CB C 31.7 0.2 1 186 . 63 ARG H H 7.23 0.01 1 187 . 63 ARG N N 118.3 0.1 1 188 . 63 ARG C C 176.2 0.1 1 189 . 63 ARG CA C 55.6 0.2 1 190 . 63 ARG CB C 29.7 0.2 1 191 . 64 ILE H H 7.38 0.01 1 192 . 64 ILE N N 126.9 0.1 1 193 . 64 ILE C C 175.0 0.1 1 194 . 64 ILE CA C 55.0 0.2 1 195 . 64 ILE CB C 34.0 0.2 1 196 . 65 PRO C C 174.7 0.1 1 197 . 65 PRO CA C 64.3 0.2 1 198 . 65 PRO CB C 30.8 0.2 1 199 . 66 HIS H H 7.96 0.01 1 200 . 66 HIS N N 111.3 0.1 1 201 . 66 HIS C C 176.2 0.1 1 202 . 66 HIS CA C 58.4 0.2 1 203 . 66 HIS CB C 27.4 0.2 1 204 . 67 PHE H H 8.03 0.01 1 205 . 67 PHE N N 125.1 0.1 1 206 . 67 PHE C C 177.0 0.1 1 207 . 67 PHE CA C 62.9 0.2 1 208 . 67 PHE CB C 38.4 0.2 1 209 . 68 SER H H 9.01 0.01 1 210 . 68 SER N N 110.7 0.1 1 211 . 68 SER C C 174.2 0.1 1 212 . 68 SER CA C 60.0 0.2 1 213 . 69 GLU H H 7.10 0.01 1 214 . 69 GLU N N 118.2 0.1 1 215 . 69 GLU C C 178.1 0.1 1 216 . 69 GLU CA C 55.8 0.2 1 217 . 70 LEU H H 7.20 0.01 1 218 . 70 LEU N N 122.0 0.1 1 219 . 70 LEU C C 174.7 0.1 1 220 . 70 LEU CA C 53.2 0.2 1 221 . 70 LEU CB C 39.8 0.2 1 222 . 71 PRO C C 178.1 0.1 1 223 . 71 PRO CA C 62.9 0.2 1 224 . 72 LEU H H 8.73 0.01 1 225 . 72 LEU N N 128.7 0.1 1 226 . 72 LEU C C 178.4 0.1 1 227 . 72 LEU CA C 58.2 0.2 1 228 . 72 LEU CB C 41.0 0.2 1 229 . 73 ASP H H 8.59 0.01 1 230 . 73 ASP N N 114.4 0.1 1 231 . 73 ASP C C 179.1 0.1 1 232 . 73 ASP CA C 57.0 0.2 1 233 . 73 ASP CB C 40.1 0.2 1 234 . 74 ASP H H 7.01 0.01 1 235 . 74 ASP N N 118.4 0.1 1 236 . 74 ASP C C 177.5 0.1 1 237 . 74 ASP CA C 56.6 0.2 1 238 . 74 ASP CB C 39.7 0.2 1 239 . 75 GLN H H 7.75 0.01 1 240 . 75 GLN N N 120.9 0.1 1 241 . 75 GLN C C 178.8 0.1 1 242 . 75 GLN CA C 59.5 0.2 1 243 . 75 GLN CB C 28.9 0.2 1 244 . 76 VAL H H 7.74 0.01 1 245 . 76 VAL N N 116.5 0.1 1 246 . 76 VAL C C 177.6 0.1 1 247 . 76 VAL CA C 66.6 0.2 1 248 . 77 ILE H H 7.52 0.01 1 249 . 77 ILE N N 120.6 0.1 1 250 . 77 ILE C C 178.9 0.1 1 251 . 77 ILE CA C 65.3 0.2 1 252 . 77 ILE CB C 37.4 0.2 1 253 . 78 LEU H H 8.52 0.01 1 254 . 78 LEU N N 118.7 0.1 1 255 . 78 LEU C C 181.8 0.1 1 256 . 78 LEU CA C 57.7 0.2 1 257 . 78 LEU CB C 39.6 0.2 1 258 . 79 LEU H H 8.03 0.01 1 259 . 79 LEU N N 120.5 0.1 1 260 . 79 LEU C C 178.5 0.1 1 261 . 79 LEU CA C 57.8 0.2 1 262 . 80 ARG H H 9.11 0.01 1 263 . 80 ARG N N 120.8 0.1 1 264 . 80 ARG C C 178.3 0.1 1 265 . 80 ARG CA C 59.1 0.2 1 266 . 81 ALA H H 8.49 0.01 1 267 . 81 ALA N N 119.1 0.1 1 268 . 81 ALA CA C 53.5 0.2 1 269 . 85 GLU C C 178.7 0.1 1 270 . 85 GLU CA C 60.1 0.2 1 271 . 86 LEU H H 8.45 0.01 1 272 . 86 LEU N N 117.9 0.1 1 273 . 86 LEU CA C 57.8 0.2 1 274 . 89 ALA C C 177.8 0.1 1 275 . 89 ALA CA C 55.5 0.2 1 276 . 90 SER H H 6.77 0.01 1 277 . 90 SER N N 109.8 0.1 1 278 . 90 SER CA C 61.5 0.2 1 279 . 92 SER C C 174.2 0.1 1 280 . 92 SER CA C 63.2 0.2 1 281 . 93 HIS H H 7.42 0.01 1 282 . 93 HIS N N 121.4 0.1 1 283 . 93 HIS C C 178.7 0.1 1 284 . 93 HIS CA C 61.5 0.2 1 285 . 94 ARG H H 7.66 0.01 1 286 . 94 ARG N N 119.7 0.1 1 287 . 94 ARG C C 178.4 0.1 1 288 . 94 ARG CA C 57.6 0.2 1 289 . 95 SER H H 7.31 0.01 1 290 . 95 SER N N 111.2 0.1 1 291 . 95 SER C C 173.8 0.1 1 292 . 95 SER CA C 60.0 0.2 1 293 . 96 ILE H H 7.23 0.01 1 294 . 96 ILE N N 118.4 0.1 1 295 . 96 ILE CA C 64.2 0.2 1 296 . 106 THR C C 175.4 0.1 1 297 . 107 GLY H H 8.13 0.01 1 298 . 107 GLY N N 110.4 0.1 1 299 . 107 GLY CA C 44.6 0.2 1 300 . 124 PHE C C 176.3 0.1 1 301 . 124 PHE CA C 61.7 0.2 1 302 . 125 ASP H H 8.47 0.01 1 303 . 125 ASP N N 118.2 0.1 1 304 . 125 ASP C C 179.5 0.1 1 305 . 125 ASP CA C 57.4 0.2 1 306 . 126 ARG H H 7.61 0.01 1 307 . 126 ARG N N 120.0 0.1 1 308 . 126 ARG C C 178.7 0.1 1 309 . 126 ARG CA C 59.8 0.2 1 310 . 127 VAL H H 8.55 0.01 1 311 . 127 VAL N N 121.0 0.1 1 312 . 127 VAL C C 178.9 0.1 1 313 . 127 VAL CA C 66.6 0.2 1 314 . 128 LEU H H 8.33 0.01 1 315 . 128 LEU N N 118.6 0.1 1 316 . 128 LEU C C 179.5 0.1 1 317 . 128 LEU CA C 57.8 0.2 1 318 . 129 THR H H 8.17 0.01 1 319 . 129 THR N N 113.5 0.1 1 320 . 129 THR C C 176.0 0.1 1 321 . 129 THR CA C 65.3 0.2 1 322 . 129 THR CB C 72.0 0.2 1 323 . 130 GLU H H 8.88 0.01 1 324 . 130 GLU N N 118.5 0.1 1 325 . 130 GLU C C 176.2 0.1 1 326 . 130 GLU CA C 57.2 0.2 1 327 . 131 LEU H H 6.83 0.01 1 328 . 131 LEU N N 114.1 0.1 1 329 . 131 LEU C C 176.3 0.1 1 330 . 131 LEU CA C 55.6 0.2 1 331 . 132 VAL H H 8.68 0.01 1 332 . 132 VAL N N 120.7 0.1 1 333 . 132 VAL C C 178.7 0.1 1 334 . 132 VAL CA C 67.3 0.2 1 335 . 133 SER H H 8.46 0.01 1 336 . 133 SER N N 111.3 0.1 1 337 . 133 SER C C 176.0 0.1 1 338 . 133 SER CA C 61.3 0.2 1 339 . 133 SER CB C 62.4 0.2 1 340 . 134 LYS H H 6.07 0.01 1 341 . 134 LYS N N 117.9 0.1 1 342 . 134 LYS C C 179.5 0.1 1 343 . 134 LYS CA C 57.1 0.2 1 344 . 135 MET H H 8.55 0.01 1 345 . 135 MET N N 119.6 0.1 1 346 . 135 MET C C 177.7 0.1 1 347 . 135 MET CA C 60.0 0.2 1 348 . 136 ARG H H 8.55 0.01 1 349 . 136 ARG N N 119.8 0.1 1 350 . 136 ARG C C 180.1 0.1 1 351 . 136 ARG CA C 58.9 0.2 1 352 . 136 ARG CB C 30.0 0.2 1 353 . 137 ASP H H 8.44 0.01 1 354 . 137 ASP N N 121.5 0.1 1 355 . 137 ASP C C 177.9 0.1 1 356 . 137 ASP CA C 57.1 0.2 1 357 . 137 ASP CB C 40.5 0.2 1 358 . 138 MET H H 7.46 0.01 1 359 . 138 MET N N 113.7 0.1 1 360 . 138 MET C C 175.0 0.1 1 361 . 138 MET CA C 54.9 0.2 1 362 . 139 GLN H H 7.85 0.01 1 363 . 139 GLN N N 120.1 0.1 1 364 . 139 GLN C C 176.0 0.1 1 365 . 139 GLN CA C 55.9 0.2 1 366 . 139 GLN CB C 25.1 0.2 1 367 . 140 MET H H 7.93 0.01 1 368 . 140 MET N N 119.8 0.1 1 369 . 140 MET C C 177.1 0.1 1 370 . 140 MET CA C 56.3 0.2 1 371 . 140 MET CB C 34.1 0.2 1 372 . 141 ASP H H 10.48 0.01 1 373 . 141 ASP N N 136.8 0.1 1 374 . 141 ASP C C 176.2 0.1 1 375 . 141 ASP CA C 52.5 0.2 1 376 . 141 ASP CB C 41.5 0.2 1 377 . 142 LYS H H 8.36 0.01 1 378 . 142 LYS N N 116.1 0.1 1 379 . 142 LYS C C 178.8 0.1 1 380 . 142 LYS CA C 58.9 0.2 1 381 . 143 THR H H 8.08 0.01 1 382 . 143 THR N N 120.0 0.1 1 383 . 143 THR C C 176.6 0.1 1 384 . 143 THR CA C 67.4 0.2 1 385 . 143 THR CB C 69.4 0.2 1 386 . 144 GLU H H 8.81 0.01 1 387 . 144 GLU N N 124.6 0.1 1 388 . 144 GLU C C 178.7 0.1 1 389 . 144 GLU CA C 59.6 0.2 1 390 . 145 LEU H H 8.15 0.01 1 391 . 145 LEU N N 118.7 0.1 1 392 . 145 LEU C C 178.7 0.1 1 393 . 145 LEU CA C 57.2 0.2 1 394 . 145 LEU CB C 39.9 0.2 1 395 . 146 GLY H H 8.18 0.01 1 396 . 146 GLY N N 107.0 0.1 1 397 . 146 GLY C C 176.4 0.1 1 398 . 146 GLY CA C 47.4 0.2 1 399 . 147 CYS H H 8.38 0.01 1 400 . 147 CYS N N 118.9 0.1 1 401 . 147 CYS C C 176.8 0.1 1 402 . 147 CYS CA C 63.9 0.2 1 403 . 147 CYS CB C 25.4 0.2 1 404 . 148 LEU H H 8.53 0.01 1 405 . 148 LEU N N 121.3 0.1 1 406 . 148 LEU C C 179.0 0.1 1 407 . 148 LEU CA C 58.5 0.2 1 408 . 149 ARG H H 8.61 0.01 1 409 . 149 ARG N N 116.8 0.1 1 410 . 149 ARG C C 177.6 0.1 1 411 . 149 ARG CA C 60.8 0.2 1 412 . 149 ARG CB C 30.0 0.2 1 413 . 150 ALA H H 8.79 0.01 1 414 . 150 ALA N N 123.4 0.1 1 415 . 150 ALA C C 178.4 0.1 1 416 . 150 ALA CA C 55.0 0.2 1 417 . 151 ILE H H 8.27 0.01 1 418 . 151 ILE N N 120.3 0.1 1 419 . 151 ILE CA C 66.2 0.2 1 420 . 152 VAL C C 176.3 0.1 1 421 . 152 VAL CA C 65.9 0.2 1 422 . 153 LEU H H 7.58 0.01 1 423 . 153 LEU N N 123.0 0.1 1 424 . 153 LEU C C 178.6 0.1 1 425 . 153 LEU CA C 57.7 0.2 1 426 . 153 LEU CB C 41.2 0.2 1 427 . 154 PHE H H 7.31 0.01 1 428 . 154 PHE N N 115.5 0.1 1 429 . 154 PHE C C 180.7 0.1 1 430 . 154 PHE CA C 56.8 0.2 1 431 . 155 ASN H H 8.44 0.01 1 432 . 155 ASN N N 119.5 0.1 1 433 . 155 ASN CA C 55.5 0.2 1 434 . 156 PRO C C 175.6 0.1 1 435 . 157 ASP H H 7.80 0.01 1 436 . 157 ASP N N 119.3 0.1 1 437 . 157 ASP C C 176.5 0.1 1 438 . 157 ASP CA C 54.3 0.2 1 439 . 158 SER H H 6.96 0.01 1 440 . 158 SER N N 117.5 0.1 1 441 . 158 SER C C 174.0 0.1 1 442 . 158 SER CA C 59.5 0.2 1 443 . 159 LYS H H 8.61 0.01 1 444 . 159 LYS N N 128.4 0.1 1 445 . 159 LYS C C 177.9 0.1 1 446 . 159 LYS CA C 57.2 0.2 1 447 . 159 LYS CB C 31.4 0.2 1 448 . 160 GLY H H 8.77 0.01 1 449 . 160 GLY N N 111.3 0.1 1 450 . 160 GLY C C 174.8 0.1 1 451 . 160 GLY CA C 44.0 0.2 1 452 . 161 LEU H H 6.74 0.01 1 453 . 161 LEU N N 119.7 0.1 1 454 . 161 LEU C C 178.3 0.1 1 455 . 161 LEU CA C 54.5 0.2 1 456 . 161 LEU CB C 42.0 0.2 1 457 . 162 SER H H 10.82 0.01 1 458 . 162 SER N N 123.5 0.1 1 459 . 162 SER C C 176.4 0.1 1 460 . 162 SER CA C 60.8 0.2 1 461 . 163 ASN H H 8.38 0.01 1 462 . 163 ASN N N 118.9 0.1 1 463 . 163 ASN C C 173.3 0.1 1 464 . 163 ASN CA C 50.8 0.2 1 465 . 163 ASN CB C 37.2 0.2 1 466 . 164 PRO C C 177.7 0.1 1 467 . 164 PRO CA C 65.3 0.2 1 468 . 164 PRO CB C 30.9 0.2 1 469 . 165 ALA H H 7.98 0.01 1 470 . 165 ALA N N 119.8 0.1 1 471 . 165 ALA C C 181.1 0.1 1 472 . 165 ALA CA C 54.7 0.2 1 473 . 166 GLU H H 7.48 0.01 1 474 . 166 GLU N N 120.4 0.1 1 475 . 166 GLU C C 178.7 0.1 1 476 . 166 GLU CA C 58.1 0.2 1 477 . 166 GLU CB C 28.8 0.2 1 478 . 167 VAL H H 6.95 0.01 1 479 . 167 VAL N N 119.8 0.1 1 480 . 167 VAL C C 177.3 0.1 1 481 . 167 VAL CA C 66.5 0.2 1 482 . 167 VAL CB C 30.7 0.2 1 483 . 168 GLU H H 8.50 0.01 1 484 . 168 GLU N N 121.9 0.1 1 485 . 168 GLU C C 177.9 0.1 1 486 . 168 GLU CA C 59.2 0.2 1 487 . 168 GLU CB C 29.1 0.2 1 488 . 169 ALA H H 7.70 0.01 1 489 . 169 ALA N N 121.1 0.1 1 490 . 169 ALA C C 180.7 0.1 1 491 . 169 ALA CA C 54.4 0.2 1 492 . 169 ALA CB C 18.8 0.2 1 493 . 170 LEU H H 7.38 0.01 1 494 . 170 LEU N N 120.2 0.1 1 495 . 170 LEU C C 178.3 0.1 1 496 . 170 LEU CA C 57.5 0.2 1 497 . 170 LEU CB C 38.2 0.2 1 498 . 171 ARG H H 8.06 0.01 1 499 . 171 ARG N N 120.7 0.1 1 500 . 171 ARG C C 177.1 0.1 1 501 . 171 ARG CA C 60.4 0.2 1 502 . 172 GLU H H 7.94 0.01 1 503 . 172 GLU N N 118.0 0.1 1 504 . 172 GLU C C 178.1 0.1 1 505 . 173 LYS H H 7.48 0.01 1 506 . 173 LYS N N 119.1 0.1 1 507 . 173 LYS CA C 57.1 0.2 1 508 . 176 ALA C C 181.5 0.1 1 509 . 177 SER H H 7.86 0.01 1 510 . 177 SER N N 118.0 0.1 1 511 . 177 SER C C 177.5 0.1 1 512 . 178 LEU H H 9.07 0.01 1 513 . 178 LEU N N 124.7 0.1 1 514 . 178 LEU C C 176.9 0.1 1 515 . 179 GLU H H 8.42 0.01 1 516 . 179 GLU N N 121.0 0.1 1 517 . 179 GLU C C 178.2 0.1 1 518 . 179 GLU CA C 60.2 0.2 1 519 . 180 ALA H H 7.42 0.01 1 520 . 180 ALA N N 119.1 0.1 1 521 . 180 ALA C C 180.4 0.1 1 522 . 180 ALA CA C 54.7 0.2 1 523 . 181 TYR H H 8.18 0.01 1 524 . 181 TYR N N 121.4 0.1 1 525 . 181 TYR C C 177.3 0.1 1 526 . 181 TYR CA C 61.3 0.2 1 527 . 181 TYR CB C 37.7 0.2 1 528 . 182 CYS H H 9.24 0.01 1 529 . 182 CYS N N 119.5 0.1 1 530 . 182 CYS C C 178.4 0.1 1 531 . 182 CYS CA C 64.5 0.2 1 532 . 183 LYS H H 8.25 0.01 1 533 . 183 LYS N N 119.7 0.1 1 534 . 183 LYS C C 177.4 0.1 1 535 . 183 LYS CA C 58.8 0.2 1 536 . 184 HIS H H 7.51 0.01 1 537 . 184 HIS N N 117.1 0.1 1 538 . 184 HIS C C 176.9 0.1 1 539 . 184 HIS CA C 57.8 0.2 1 540 . 185 LYS H H 8.32 0.01 1 541 . 185 LYS N N 119.7 0.1 1 542 . 185 LYS C C 176.2 0.1 1 543 . 185 LYS CA C 56.2 0.2 1 544 . 186 TYR H H 7.71 0.01 1 545 . 186 TYR N N 115.7 0.1 1 546 . 186 TYR CA C 54.0 0.2 1 547 . 187 PRO C C 178.5 0.1 1 548 . 187 PRO CA C 64.6 0.2 1 549 . 188 GLU H H 9.31 0.01 1 550 . 188 GLU N N 118.5 0.1 1 551 . 188 GLU C C 175.4 0.1 1 552 . 188 GLU CA C 55.8 0.2 1 553 . 188 GLU CB C 27.7 0.2 1 554 . 189 GLN H H 7.80 0.01 1 555 . 189 GLN N N 120.2 0.1 1 556 . 189 GLN CA C 52.5 0.2 1 557 . 189 GLN CB C 29.5 0.2 1 558 . 191 GLY C C 174.3 0.1 1 559 . 191 GLY CA C 45.4 0.2 1 560 . 192 ARG H H 7.70 0.01 1 561 . 192 ARG N N 124.0 0.1 1 562 . 192 ARG C C 176.8 0.1 1 563 . 192 ARG CA C 60.0 0.2 1 564 . 192 ARG CB C 30.4 0.2 1 565 . 193 PHE H H 8.93 0.01 1 566 . 193 PHE N N 118.5 0.1 1 567 . 193 PHE C C 176.3 0.1 1 568 . 193 PHE CA C 59.9 0.2 1 569 . 194 ALA H H 7.98 0.01 1 570 . 194 ALA N N 120.2 0.1 1 571 . 194 ALA C C 178.4 0.1 1 572 . 194 ALA CA C 54.6 0.2 1 573 . 195 LYS H H 7.68 0.01 1 574 . 195 LYS N N 117.5 0.1 1 575 . 195 LYS C C 180.2 0.1 1 576 . 195 LYS CA C 59.7 0.2 1 577 . 196 LEU H H 8.07 0.01 1 578 . 196 LEU N N 118.7 0.1 1 579 . 201 PRO C C 177.7 0.1 1 580 . 202 ALA H H 7.23 0.01 1 581 . 202 ALA N N 120.8 0.1 1 582 . 202 ALA C C 179.0 0.1 1 583 . 202 ALA CA C 55.0 0.2 1 584 . 203 LEU H H 7.78 0.01 1 585 . 203 LEU N N 118.5 0.1 1 586 . 203 LEU C C 177.6 0.1 1 587 . 203 LEU CA C 57.8 0.2 1 588 . 204 ARG H H 7.90 0.01 1 589 . 204 ARG N N 118.5 0.1 1 590 . 204 ARG CA C 56.2 0.2 1 591 . 230 MET C C 178.4 0.1 1 592 . 230 MET CA C 57.7 0.2 1 593 . 231 GLU H H 8.00 0.01 1 594 . 231 GLU N N 117.5 0.1 1 595 . 231 GLU C C 179.6 0.1 1 596 . 231 GLU CA C 58.5 0.2 1 597 . 231 GLU CB C 28.6 0.2 1 598 . 232 MET H H 7.74 0.01 1 599 . 232 MET N N 116.8 0.1 1 600 . 232 MET C C 178.6 0.1 1 601 . 232 MET CA C 57.2 0.2 1 602 . 232 MET CB C 32.4 0.2 1 603 . 233 LEU H H 8.15 0.01 1 604 . 233 LEU N N 121.0 0.1 1 605 . 233 LEU C C 178.1 0.1 1 606 . 233 LEU CA C 56.5 0.2 1 607 . 233 LEU CB C 41.1 0.2 1 608 . 234 GLU H H 7.80 0.01 1 609 . 234 GLU N N 118.2 0.1 1 610 . 234 GLU C C 176.0 0.1 1 611 . 234 GLU CA C 56.7 0.2 1 612 . 234 GLU CB C 29.8 0.2 1 613 . 235 ALA H H 7.47 0.01 1 614 . 235 ALA N N 125.0 0.1 1 615 . 235 ALA C C 175.6 0.1 1 616 . 235 ALA CA C 50.4 0.2 1 617 . 235 ALA CB C 17.4 0.2 1 618 . 236 PRO C C 177.0 0.1 1 619 . 236 PRO CA C 62.5 0.2 1 620 . 236 PRO CB C 31.2 0.2 1 621 . 237 HIS H H 8.30 0.01 1 622 . 237 HIS N N 120.7 0.1 1 623 . 237 HIS C C 175.3 0.1 1 624 . 237 HIS CA C 55.6 0.2 1 625 . 237 HIS CB C 30.4 0.2 1 626 . 238 GLN H H 8.40 0.01 1 627 . 238 GLN N N 122.8 0.1 1 628 . 238 GLN C C 175.6 0.1 1 629 . 238 GLN CA C 55.1 0.2 1 630 . 238 GLN CB C 28.9 0.2 1 631 . 239 MET H H 8.44 0.01 1 632 . 239 MET N N 123.2 0.1 1 633 . 239 MET C C 175.7 0.1 1 634 . 239 MET CA C 55.2 0.2 1 635 . 239 MET CB C 32.2 0.2 1 636 . 240 THR H H 7.71 0.01 1 637 . 240 THR N N 121.1 0.1 1 638 . 240 THR C C 179.2 0.1 1 639 . 240 THR CA C 62.8 0.2 1 640 . 240 THR CB C 70.2 0.2 1 stop_ save_