data_17770 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence specific backbone resonance assignment of Vitamin D receptor ligand binding domain (VDRLBD) complexed with 1,25(OH)2 D3 and LXXLL motif (DRIP205) ; _BMRB_accession_number 17770 _BMRB_flat_file_name bmr17770.str _Entry_type original _Submission_date 2011-07-07 _Accession_date 2011-07-07 _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 Singarapu Kiran K. . 2 Zhu Jinge . . 3 Westler William M. . 4 Deluca Hector F. . 5 Markley John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 235 "13C chemical shifts" 717 "15N chemical shifts" 235 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-01-05 original author . stop_ _Original_release_date 2012-01-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Ligand-specific structural changes in the vitamin d receptor in solution' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22112050 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Singarapu Kiran K. . 2 Zhu Jinge . . 3 Tonelli Marco . . 4 Rao Hongyu . . 5 Assadi-Porter Fariba M. . 6 Westler William M. . 7 DeLuca Hector F. . 8 Markley John L. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 50 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11025 _Page_last 11033 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name VDRLBD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label VDRLBD $VDRLBD 3EV $3EV stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_VDRLBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VDRLBD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 262 _Mol_residue_sequence ; MLKDSLRPKLSEEQQHIIAI LLDAHHKTYDPTYADFRDFR PPVRVDGSTGSVTLDLSPLS MLPHLADLVSYSIQKVIGFA KMIPGFRDLTSDDQIVLLKS SAIEVIMLRSNQSFTMDDMS WDCGSQDYKYDVTDVSKAGH TLELIEPLIKFQVGLKKLNL HEEEHVLLMAICIVSPDRPG VQDAKLVEAIQDRLSNTLQT YIRCRHPPPGSHQLYAKMIQ KLADLRSLNEEHSKQYRSLS FQPENSMKLTPLVLEVFGNE IS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 115 MET 2 116 LEU 3 117 LYS 4 118 ASP 5 119 SER 6 120 LEU 7 121 ARG 8 122 PRO 9 123 LYS 10 124 LEU 11 125 SER 12 126 GLU 13 127 GLU 14 128 GLN 15 129 GLN 16 130 HIS 17 131 ILE 18 132 ILE 19 133 ALA 20 134 ILE 21 135 LEU 22 136 LEU 23 137 ASP 24 138 ALA 25 139 HIS 26 140 HIS 27 141 LYS 28 142 THR 29 143 TYR 30 144 ASP 31 145 PRO 32 146 THR 33 147 TYR 34 148 ALA 35 149 ASP 36 150 PHE 37 151 ARG 38 152 ASP 39 153 PHE 40 154 ARG 41 155 PRO 42 156 PRO 43 157 VAL 44 158 ARG 45 159 VAL 46 160 ASP 47 161 GLY 48 162 SER 49 163 THR 50 164 GLY 51 212 SER 52 213 VAL 53 214 THR 54 215 LEU 55 216 ASP 56 217 LEU 57 218 SER 58 219 PRO 59 220 LEU 60 221 SER 61 222 MET 62 223 LEU 63 224 PRO 64 225 HIS 65 226 LEU 66 227 ALA 67 228 ASP 68 229 LEU 69 230 VAL 70 231 SER 71 232 TYR 72 233 SER 73 234 ILE 74 235 GLN 75 236 LYS 76 237 VAL 77 238 ILE 78 239 GLY 79 240 PHE 80 241 ALA 81 242 LYS 82 243 MET 83 244 ILE 84 245 PRO 85 246 GLY 86 247 PHE 87 248 ARG 88 249 ASP 89 250 LEU 90 251 THR 91 252 SER 92 253 ASP 93 254 ASP 94 255 GLN 95 256 ILE 96 257 VAL 97 258 LEU 98 259 LEU 99 260 LYS 100 261 SER 101 262 SER 102 263 ALA 103 264 ILE 104 265 GLU 105 266 VAL 106 267 ILE 107 268 MET 108 269 LEU 109 270 ARG 110 271 SER 111 272 ASN 112 273 GLN 113 274 SER 114 275 PHE 115 276 THR 116 277 MET 117 278 ASP 118 279 ASP 119 280 MET 120 281 SER 121 282 TRP 122 283 ASP 123 284 CYS 124 285 GLY 125 286 SER 126 287 GLN 127 288 ASP 128 289 TYR 129 290 LYS 130 291 TYR 131 292 ASP 132 293 VAL 133 294 THR 134 295 ASP 135 296 VAL 136 297 SER 137 298 LYS 138 299 ALA 139 300 GLY 140 301 HIS 141 302 THR 142 303 LEU 143 304 GLU 144 305 LEU 145 306 ILE 146 307 GLU 147 308 PRO 148 309 LEU 149 310 ILE 150 311 LYS 151 312 PHE 152 313 GLN 153 314 VAL 154 315 GLY 155 316 LEU 156 317 LYS 157 318 LYS 158 319 LEU 159 320 ASN 160 321 LEU 161 322 HIS 162 323 GLU 163 324 GLU 164 325 GLU 165 326 HIS 166 327 VAL 167 328 LEU 168 329 LEU 169 330 MET 170 331 ALA 171 332 ILE 172 333 CYS 173 334 ILE 174 335 VAL 175 336 SER 176 337 PRO 177 338 ASP 178 339 ARG 179 340 PRO 180 341 GLY 181 342 VAL 182 343 GLN 183 344 ASP 184 345 ALA 185 346 LYS 186 347 LEU 187 348 VAL 188 349 GLU 189 350 ALA 190 351 ILE 191 352 GLN 192 353 ASP 193 354 ARG 194 355 LEU 195 356 SER 196 357 ASN 197 358 THR 198 359 LEU 199 360 GLN 200 361 THR 201 362 TYR 202 363 ILE 203 364 ARG 204 365 CYS 205 366 ARG 206 367 HIS 207 368 PRO 208 369 PRO 209 370 PRO 210 371 GLY 211 372 SER 212 373 HIS 213 374 GLN 214 375 LEU 215 376 TYR 216 377 ALA 217 378 LYS 218 379 MET 219 380 ILE 220 381 GLN 221 382 LYS 222 383 LEU 223 384 ALA 224 385 ASP 225 386 LEU 226 387 ARG 227 388 SER 228 389 LEU 229 390 ASN 230 391 GLU 231 392 GLU 232 393 HIS 233 394 SER 234 395 LYS 235 396 GLN 236 397 TYR 237 398 ARG 238 399 SER 239 400 LEU 240 401 SER 241 402 PHE 242 403 GLN 243 404 PRO 244 405 GLU 245 406 ASN 246 407 SER 247 408 MET 248 409 LYS 249 410 LEU 250 411 THR 251 412 PRO 252 413 LEU 253 414 VAL 254 415 LEU 255 416 GLU 256 417 VAL 257 418 PHE 258 419 GLY 259 420 ASN 260 421 GLU 261 422 ILE 262 423 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 PDB 1RJK "Crystal Structure Of The Rat Vitamin D Receptor Ligand Binding Domain Complexed With 2md And A Synthetic Peptide Containing The" 99.62 292 99.62 100.00 0.00e+00 PDB 1RK3 "Crystal Structure Of The Rat Vitamin D Receptor Ligand Binding Domain Complexed With 1,25-Dihydroxyvitamin D3 And A Synthetic P" 99.62 292 99.62 100.00 0.00e+00 PDB 1RKG "Crystal Structure Of The Rat Vitamin D Receptor Ligand Binding Domain Complexed With 2mbisp And A Synthetic Peptide Containing " 99.62 292 99.62 100.00 0.00e+00 PDB 1RKH "Crystal Structure Of The Rat Vitamin D Receptor Ligand Binding Domain Complexed With 2am20r And A Synthetic Peptide Containing " 99.62 292 99.62 100.00 0.00e+00 PDB 2O4J "Crystal Structure Of Rat Vitamin D Receptor Ligand Binding Domain Complexed With Vitiii 17-20z And The Nr2 Box Of Drip 205" 99.62 292 99.62 100.00 0.00e+00 PDB 2O4R "Crystal Structure Of Rat Vitamin D Receptor Ligand Binding Domain Complexed With Vitiii 17-20e And The Nr2 Box Of Drip 205" 99.62 292 99.62 100.00 0.00e+00 PDB 2ZFX "Crystal Structure Of The Rat Vitamin D Receptor Ligand Binding Domain Complexed With Yr301 And A Synthetic Peptide Containing T" 100.00 265 99.62 100.00 0.00e+00 PDB 2ZL9 "2-Substituted-16-Ene-22-Thia-1alpha,25-Dihydroxy-26,27- Dimethyl-19-Norvitamin D3 Analogs: Synthesis, Biological Evaluation And" 99.62 271 99.62 100.00 0.00e+00 PDB 2ZLA "2-Substituted-16-Ene-22-Thia-1alpha,25-Dihydroxy-26,27- Dimethyl-19-Norvitamin D3 Analogs: Synthesis, Biological Evaluation And" 99.62 271 99.62 100.00 0.00e+00 PDB 2ZLC "2-Substituted-16-Ene-22-Thia-1alpha,25-Dihydroxy-26,27- Dimethyl-19-Norvitamin D3 Analogs: Synthesis, Biological Evaluation And" 99.62 271 99.62 100.00 0.00e+00 PDB 2ZMH "Crystal Structure Of Rat Vitamin D Receptor Bound To Adamantyl Vitamin D Analogs: Structural Basis For Vitamin D Receptor Antag" 99.62 271 99.62 100.00 0.00e+00 PDB 2ZMI "Crystal Structure Of Rat Vitamin D Receptor Bound To Adamantyl Vitamin D Analogs: Structural Basis For Vitamin D Receptor Antag" 99.62 271 99.62 100.00 0.00e+00 PDB 2ZMJ "Crystal Structure Of Rat Vitamin D Receptor Bound To Adamantyl Vitamin D Analogs: Structural Basis For Vitamin D Receptor Antag" 99.62 271 99.62 100.00 0.00e+00 PDB 2ZXM "A New Class Of Vitamin D Receptor Ligands That Induce Structural Rearrangement Of The Ligand-Binding Pocket" 99.62 271 99.62 100.00 0.00e+00 PDB 2ZXN "A New Class Of Vitamin D Receptor Ligands That Induce Structural Rearrangement Of The Ligand-Binding Pocket" 99.62 271 99.62 100.00 0.00e+00 PDB 3A2H "Crystal Structure Of The Rat Vitamin D Receptor Ligand Binding Domain Complexed With Tei-9647 And A Synthetic Peptide Containin" 100.00 265 99.62 100.00 0.00e+00 PDB 3AFR "Crystal Structure Of Vdr-Lbd22S-Butyl-1a,24r-Dihydroxyvitamin D3 Complex" 99.62 271 99.62 100.00 0.00e+00 PDB 3AUN "Crystal Structure Of The Rat Vitamin D Receptor Ligand Binding Domain Complexed With Yr335 And A Synthetic Peptide Containing T" 100.00 265 99.62 100.00 0.00e+00 PDB 3VJS "Vitamin D Receptor Complex With A Carborane Compound" 99.62 271 99.62 100.00 0.00e+00 PDB 3VJT "Vitamin D Receptor Complex With A Carborane Compound" 99.62 271 99.62 100.00 0.00e+00 PDB 3VRT "Vdr Ligand Binding Domain In Complex With 2-Mehylidene-19,25,26,27- Tetranor-1alpha,24-Dihydroxyvitamind3" 99.62 271 99.62 100.00 0.00e+00 PDB 3VRU "Vdr Ligand Binding Domain In Complex With 2-Methylidene-19,24-Dinor- 1alpha,25-Dihydroxy Vitamind3" 99.62 271 99.62 100.00 0.00e+00 PDB 3VRV "Vdr Ligand Binding Domain In Complex With 2-Methylidene-26,27- Dimethyl-19,24-Dinor-1alpha,25-Dihydroxyvitamin D3" 99.62 271 99.62 100.00 0.00e+00 PDB 3VRW "Vdr Ligand Binding Domain In Complex With 22s-Butyl-2-Methylidene-26, 27-Dimethyl-19,24-Dinor-1alpha,25-Dihydroxyvitamin D3" 99.62 271 99.62 100.00 0.00e+00 PDB 3VT3 "Crystal Structures Of Rat Vdr-lbd With R270l Mutation" 99.62 271 99.23 99.62 0.00e+00 PDB 3VT4 "Crystal Structures Of Rat Vdr-lbd With R270l Mutation" 99.62 271 99.23 99.62 0.00e+00 PDB 3VT5 "Crystal Structures Of Rat Vdr-lbd With R270l Mutation" 99.62 271 99.23 99.62 0.00e+00 PDB 3VT6 "Crystal Structure Of Rat Vdr-lbd With 2-substituted-16-ene-22-thia- 1alpha,25-dihydroxy-26,27-dimethyl-19-norvitamin D3" 99.62 271 99.62 100.00 0.00e+00 PDB 3VT7 "Crystal Structures Of Rat Vdr-lbd With W282r Mutation" 99.62 271 99.23 99.62 0.00e+00 PDB 3VT8 "Crystal Structures Of Rat Vdr-lbd With W282r Mutation" 99.62 271 99.23 99.62 0.00e+00 PDB 3VT9 "Crystal Structures Of Rat Vdr-lbd With W282r Mutation" 99.62 271 99.23 99.62 0.00e+00 PDB 3VTB "Crystal Structure Of Rat Vitamin D Receptor Bound To A Partial Agonist 25-adamantyl-23-yne-19-norvitammin D Adtk1" 99.62 271 99.62 100.00 0.00e+00 PDB 3VTC "Crystal Structure Of Rat Vitamin D Receptor Bound To A Partial Agonist 26-adamantyl-23-yne-19-norvitammin D Adtk3" 99.62 271 99.62 100.00 0.00e+00 PDB 3VTD "Crystal Structure Of Rat Vitamin D Receptor Bound To A Partial Agonist 26-adamantyl-23-yne-19-norvitammin D Adtk4" 99.62 271 99.62 100.00 0.00e+00 PDB 3W0G "Crystal Structure Of Rat Vdr Ligand Binding Domain In Complex With Novel Nonsecosteroidal Ligands" 96.56 253 99.60 100.00 0.00e+00 PDB 3W0H "Crystal Structure Of Rat Vdr Ligand Binding Domain In Complex With Novel Nonsecosteroidal Ligands" 97.71 258 99.61 100.00 0.00e+00 PDB 3W0I "Crystal Structure Of Rat Vdr Ligand Binding Domain In Complex With Novel Nonsecosteroidal Ligands" 96.56 253 99.60 100.00 0.00e+00 PDB 3W0J "Crystal Structure Of Rat Vdr Ligand Binding Domain In Complex With Novel Nonsecosteroidal Ligands" 96.56 253 99.60 100.00 0.00e+00 PDB 3W5P "Crystal Structure Of Complexes Of Vitamin D Receptor Ligand Binding Domain With Lithocholic Acid Derivatives" 99.62 271 99.62 100.00 0.00e+00 PDB 3W5Q "Crystal Structure Of Complexes Of Vitamin D Receptor Ligand Binding Domain With Lithocholic Acid Derivatives" 99.62 271 99.62 100.00 0.00e+00 PDB 3W5R "Crystal Structure Of Complexes Of Vitamin D Receptor Ligand Binding Domain With Lithocholic Acid Derivatives" 99.62 271 99.62 100.00 0.00e+00 PDB 3W5T "Crystal Structure Of Complexes Of Vitamin D Receptor Ligand Binding Domain With Lithocholic Acid Derivatives" 99.62 271 99.62 100.00 0.00e+00 PDB 3WT5 "A Mixed Population Of Antagonist And Agonist Binding Conformers In A Single Crystal Explains Partial Agonism Against Vitamin D " 99.62 271 99.62 100.00 0.00e+00 PDB 3WT6 "A Mixed Population Of Antagonist And Agonist Binding Conformers In A Single Crystal Explains Partial Agonism Against Vitamin D " 99.62 271 99.62 100.00 0.00e+00 PDB 3WT7 "Crystal Structure Of Vdr-lbd Complexed With 22r-butyl-2-methylidene- 26,27-dimethyl-19,24-dinor-1 ,25-dihydroxyvitamin D3" 99.62 271 99.62 100.00 0.00e+00 PDB 3WTQ "Crystal Structure Of Vdr-lbd Complexed With 22s-butyl-2-methylidene- 19-nor-1a,25-dihydroxyvitamin D3" 99.62 271 99.62 100.00 0.00e+00 stop_ save_ ############# # Ligands # ############# save_3EV _Saveframe_category ligand _Mol_type non-polymer _Name_common "3EV ((1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol)" _BMRB_code . _PDB_code 3EV _Molecular_mass 416.636 _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 Fri Jul 8 11:37:58 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 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 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? H1 H1 H . 0 . ? HO1 HO1 H . 0 . ? H2 H2 H . 0 . ? H2A H2A H . 0 . ? HO2 HO2 H . 0 . ? H3 H3 H . 0 . ? HO3 HO3 H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H9 H9 H . 0 . ? H9A H9A H . 0 . ? H11 H11 H . 0 . ? H11A H11A H . 0 . ? H12 H12 H . 0 . ? H12A H12A H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H15A H15A H . 0 . ? H16 H16 H . 0 . ? H16A H16A H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H18A H18A H . 0 . ? H18B H18B H . 0 . ? H19 H19 H . 0 . ? H19A H19A H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H21A H21A H . 0 . ? H21B H21B H . 0 . ? H22 H22 H . 0 . ? H22A H22A H . 0 . ? H23 H23 H . 0 . ? H23A H23A H . 0 . ? H24 H24 H . 0 . ? H24A H24A H . 0 . ? H26 H26 H . 0 . ? H26A H26A H . 0 . ? H26B H26B H . 0 . ? H27 H27 H . 0 . ? H27A H27A H . 0 . ? H27B H27B 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 O1 ? ? SING C1 C2 ? ? SING C1 C10 ? ? SING C2 C3 ? ? SING O2 C3 ? ? SING C3 C4 ? ? SING O3 C25 ? ? SING C4 C5 ? ? DOUB C5 C6 ? ? SING C5 C10 ? ? SING C6 C7 ? ? DOUB C7 C8 ? ? SING C8 C9 ? ? SING C8 C14 ? ? SING C9 C11 ? ? DOUB C10 C19 ? ? SING C11 C12 ? ? SING C12 C13 ? ? SING C13 C14 ? ? SING C13 C17 ? ? SING C13 C18 ? ? SING C14 C15 ? ? SING C15 C16 ? ? SING C16 C17 ? ? SING C17 C20 ? ? SING C20 C21 ? ? SING C20 C22 ? ? SING C22 C23 ? ? SING C23 C24 ? ? SING C24 C25 ? ? SING C25 C26 ? ? SING C25 C27 ? ? SING C1 H1 ? ? SING O1 HO1 ? ? SING C2 H2 ? ? SING C2 H2A ? ? SING O2 HO2 ? ? SING C3 H3 ? ? SING O3 HO3 ? ? SING C4 H4 ? ? SING C4 H4A ? ? SING C6 H6 ? ? SING C7 H7 ? ? SING C9 H9 ? ? SING C9 H9A ? ? SING C11 H11 ? ? SING C11 H11A ? ? SING C12 H12 ? ? SING C12 H12A ? ? SING C14 H14 ? ? SING C15 H15 ? ? SING C15 H15A ? ? SING C16 H16 ? ? SING C16 H16A ? ? SING C17 H17 ? ? SING C18 H18 ? ? SING C18 H18A ? ? SING C18 H18B ? ? SING C19 H19 ? ? SING C19 H19A ? ? SING C20 H20 ? ? SING C21 H21 ? ? SING C21 H21A ? ? SING C21 H21B ? ? SING C22 H22 ? ? SING C22 H22A ? ? SING C23 H23 ? ? SING C23 H23A ? ? SING C24 H24 ? ? SING C24 H24A ? ? SING C26 H26 ? ? SING C26 H26A ? ? SING C26 H26B ? ? SING C27 H27 ? ? SING C27 H27A ? ? SING C27 H27B ? ? 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 $VDRLBD Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $VDRLBD 'recombinant technology' . Escherichia coli . pET29b 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 $VDRLBD 0.5 mM '[U-100% 13C; U-100% 15N; U-100% 2H]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC-TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC-TROSY' _Sample_label $sample_1 save_ save_3D_HNCA-TROSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA-TROSY' _Sample_label $sample_1 save_ save_3D_HN(CO)CA-TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA-TROSY' _Sample_label $sample_1 save_ save_3D_HN(CA)CB-TROSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CB-TROSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY-TROSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-TROSY' _Sample_label $sample_1 save_ save_3D_HNCO-TROSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO-TROSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.4 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC-TROSY' '3D HNCA-TROSY' '3D HN(CO)CA-TROSY' '3D HN(CA)CB-TROSY' '3D 1H-15N NOESY-TROSY' '3D HNCO-TROSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name VDRLBD _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 1 116 2 LEU C C 177.181 0.000 1 2 116 2 LEU CA C 54.948 0.000 1 3 116 2 LEU CB C 40.936 0.000 1 4 117 3 LYS H H 8.397 0.000 1 5 117 3 LYS C C 176.340 0.000 1 6 117 3 LYS CA C 56.132 0.015 1 7 117 3 LYS CB C 31.732 0.083 1 8 117 3 LYS N N 123.019 0.000 1 9 118 4 ASP H H 8.240 0.000 1 10 118 4 ASP C C 176.432 0.000 1 11 118 4 ASP CA C 54.309 0.010 1 12 118 4 ASP CB C 40.466 0.007 1 13 118 4 ASP N N 121.567 0.000 1 14 119 5 SER H H 8.137 0.000 1 15 119 5 SER C C 174.447 0.000 1 16 119 5 SER CA C 58.178 0.016 1 17 119 5 SER CB C 62.773 0.071 1 18 119 5 SER N N 116.055 0.000 1 19 120 6 LEU H H 8.079 0.000 1 20 120 6 LEU C C 177.037 0.000 1 21 120 6 LEU CA C 54.598 0.011 1 22 120 6 LEU CB C 40.843 0.071 1 23 120 6 LEU N N 123.370 0.000 1 24 121 7 ARG H H 8.036 0.000 1 25 121 7 ARG CA C 53.417 0.000 1 26 121 7 ARG CB C 29.030 0.000 1 27 121 7 ARG N N 122.858 0.000 1 28 122 8 PRO C C 175.236 0.000 1 29 122 8 PRO CA C 62.582 0.000 1 30 122 8 PRO CB C 31.121 0.000 1 31 123 9 LYS H H 7.903 0.000 1 32 123 9 LYS C C 175.499 0.000 1 33 123 9 LYS CA C 54.855 0.031 1 34 123 9 LYS CB C 33.999 0.017 1 35 123 9 LYS N N 119.318 0.000 1 36 124 10 LEU H H 8.148 0.000 1 37 124 10 LEU C C 177.589 0.000 1 38 124 10 LEU CA C 54.598 0.021 1 39 124 10 LEU CB C 41.989 0.013 1 40 124 10 LEU N N 124.275 0.000 1 41 125 11 SER H H 9.095 0.000 1 42 125 11 SER C C 174.986 0.000 1 43 125 11 SER CA C 56.462 0.003 1 44 125 11 SER CB C 64.660 0.051 1 45 125 11 SER N N 122.302 0.000 1 46 126 12 GLU H H 9.105 0.000 1 47 126 12 GLU C C 179.192 0.000 1 48 126 12 GLU CA C 59.877 0.010 1 49 126 12 GLU CB C 28.046 0.000 1 50 126 12 GLU N N 122.393 0.000 1 51 127 13 GLU H H 8.582 0.000 1 52 127 13 GLU C C 178.995 0.000 1 53 127 13 GLU CA C 59.119 0.018 1 54 127 13 GLU CB C 28.552 0.005 1 55 127 13 GLU N N 119.982 0.000 1 56 128 14 GLN H H 7.772 0.000 1 57 128 14 GLN C C 178.338 0.000 1 58 128 14 GLN CA C 58.430 0.037 1 59 128 14 GLN CB C 27.740 0.088 1 60 128 14 GLN N N 119.415 0.000 1 61 129 15 GLN H H 8.545 0.000 1 62 129 15 GLN C C 178.956 0.000 1 63 129 15 GLN CA C 58.809 0.016 1 64 129 15 GLN CB C 27.768 0.000 1 65 129 15 GLN N N 117.350 0.000 1 66 130 16 HIS H H 8.205 0.000 1 67 130 16 HIS C C 176.498 0.000 1 68 130 16 HIS CA C 58.363 0.031 1 69 130 16 HIS CB C 28.463 0.000 1 70 130 16 HIS N N 120.453 0.000 1 71 131 17 ILE H H 8.083 0.000 1 72 131 17 ILE C C 177.181 0.000 1 73 131 17 ILE CA C 65.712 0.035 1 74 131 17 ILE CB C 36.872 0.010 1 75 131 17 ILE N N 119.590 0.000 1 76 132 18 ILE H H 7.666 0.000 1 77 132 18 ILE C C 176.603 0.000 1 78 132 18 ILE CA C 66.104 0.020 1 79 132 18 ILE CB C 37.078 0.000 1 80 132 18 ILE N N 117.763 0.000 1 81 133 19 ALA H H 8.040 0.000 1 82 133 19 ALA C C 181.374 0.000 1 83 133 19 ALA CA C 55.088 0.014 1 84 133 19 ALA CB C 17.299 0.082 1 85 133 19 ALA N N 121.145 0.000 1 86 134 20 ILE H H 8.345 0.000 1 87 134 20 ILE C C 178.851 0.000 1 88 134 20 ILE CA C 63.454 0.016 1 89 134 20 ILE CB C 36.578 0.000 1 90 134 20 ILE N N 119.812 0.000 1 91 135 21 LEU H H 7.955 0.000 1 92 135 21 LEU C C 179.389 0.000 1 93 135 21 LEU CA C 56.995 0.022 1 94 135 21 LEU CB C 40.634 0.073 1 95 135 21 LEU N N 120.499 0.000 1 96 136 22 LEU H H 8.787 0.000 1 97 136 22 LEU C C 178.759 0.000 1 98 136 22 LEU CA C 57.683 0.025 1 99 136 22 LEU CB C 41.526 0.061 1 100 136 22 LEU N N 120.746 0.000 1 101 137 23 ASP H H 7.752 0.000 1 102 137 23 ASP C C 177.983 0.000 1 103 137 23 ASP CA C 57.096 0.026 1 104 137 23 ASP CB C 40.761 0.012 1 105 137 23 ASP N N 118.786 0.000 1 106 138 24 ALA H H 8.533 0.000 1 107 138 24 ALA C C 181.545 0.000 1 108 138 24 ALA CA C 54.108 0.009 1 109 138 24 ALA CB C 19.049 0.010 1 110 138 24 ALA N N 120.506 0.000 1 111 139 25 HIS H H 8.704 0.000 1 112 139 25 HIS C C 176.656 0.000 1 113 139 25 HIS CA C 58.834 0.010 1 114 139 25 HIS CB C 31.861 0.021 1 115 139 25 HIS N N 120.594 0.000 1 116 140 26 HIS H H 8.539 0.000 1 117 140 26 HIS C C 177.641 0.000 1 118 140 26 HIS CA C 56.189 0.045 1 119 140 26 HIS CB C 27.369 0.037 1 120 140 26 HIS N N 117.694 0.000 1 121 141 27 LYS H H 8.110 0.000 1 122 141 27 LYS C C 178.049 0.000 1 123 141 27 LYS CA C 57.565 0.021 1 124 141 27 LYS CB C 32.544 0.023 1 125 141 27 LYS N N 116.261 0.000 1 126 142 28 THR H H 7.523 0.000 1 127 142 28 THR C C 172.147 0.000 1 128 142 28 THR CA C 60.746 0.017 1 129 142 28 THR CB C 70.709 0.018 1 130 142 28 THR N N 107.940 0.000 1 131 143 29 TYR H H 7.641 0.000 1 132 143 29 TYR C C 173.146 0.000 1 133 143 29 TYR CA C 56.741 0.009 1 134 143 29 TYR CB C 38.545 0.036 1 135 143 29 TYR N N 125.461 0.000 1 136 144 30 ASP H H 7.659 0.000 1 137 144 30 ASP CA C 49.541 0.000 1 138 144 30 ASP CB C 40.561 0.000 1 139 144 30 ASP N N 128.127 0.000 1 140 145 31 PRO C C 174.671 0.000 1 141 145 31 PRO CA C 62.732 0.000 1 142 145 31 PRO CB C 30.304 0.000 1 143 146 32 THR H H 7.822 0.000 1 144 146 32 THR C C 175.775 0.000 1 145 146 32 THR CA C 61.394 0.015 1 146 146 32 THR CB C 69.380 0.028 1 147 146 32 THR N N 109.332 0.000 1 148 147 33 TYR H H 6.748 0.000 1 149 147 33 TYR C C 176.761 0.000 1 150 147 33 TYR CA C 58.629 0.020 1 151 147 33 TYR CB C 32.557 0.010 1 152 147 33 TYR N N 117.141 0.000 1 153 148 34 ALA H H 7.326 0.000 1 154 148 34 ALA C C 180.296 0.000 1 155 148 34 ALA CA C 54.990 0.000 1 156 148 34 ALA CB C 17.986 0.000 1 157 148 34 ALA N N 122.369 0.000 1 158 149 35 ASP H H 8.648 0.000 1 159 149 35 ASP C C 175.736 0.000 1 160 149 35 ASP CA C 55.136 0.000 1 161 149 35 ASP CB C 39.534 0.036 1 162 149 35 ASP N N 113.914 0.000 1 163 150 36 PHE H H 7.378 0.000 1 164 150 36 PHE C C 176.892 0.000 1 165 150 36 PHE CA C 56.703 0.028 1 166 150 36 PHE CB C 34.867 0.035 1 167 150 36 PHE N N 120.951 0.000 1 168 151 37 ARG H H 6.831 0.000 1 169 151 37 ARG C C 176.117 0.000 1 170 151 37 ARG CA C 56.818 0.010 1 171 151 37 ARG CB C 28.523 0.011 1 172 151 37 ARG N N 116.377 0.000 1 173 152 38 ASP H H 7.150 0.000 1 174 152 38 ASP C C 176.945 0.000 1 175 152 38 ASP CA C 54.240 0.031 1 176 152 38 ASP CB C 40.207 0.000 1 177 152 38 ASP N N 117.287 0.000 1 178 153 39 PHE H H 6.840 0.000 1 179 153 39 PHE C C 177.720 0.000 1 180 153 39 PHE CA C 52.813 0.019 1 181 153 39 PHE CB C 36.869 0.057 1 182 153 39 PHE N N 119.467 0.000 1 183 154 40 ARG H H 10.087 0.000 1 184 154 40 ARG CA C 56.086 0.000 1 185 154 40 ARG CB C 27.316 0.000 1 186 154 40 ARG N N 127.740 0.000 1 187 156 42 PRO C C 175.249 0.000 1 188 156 42 PRO CA C 62.288 0.000 1 189 156 42 PRO CB C 31.177 0.000 1 190 157 43 VAL H H 6.783 0.000 1 191 157 43 VAL C C 174.369 0.000 1 192 157 43 VAL CA C 62.445 0.050 1 193 157 43 VAL CB C 32.919 0.002 1 194 157 43 VAL N N 124.214 0.000 1 195 158 44 ARG H H 8.892 0.000 1 196 158 44 ARG C C 175.302 0.000 1 197 158 44 ARG CA C 55.558 0.017 1 198 158 44 ARG CB C 31.094 0.014 1 199 158 44 ARG N N 127.786 0.000 1 200 159 45 VAL H H 7.732 0.000 1 201 159 45 VAL C C 175.131 0.000 1 202 159 45 VAL CA C 60.886 0.007 1 203 159 45 VAL CB C 32.407 0.019 1 204 159 45 VAL N N 119.098 0.000 1 205 160 46 ASP H H 8.424 0.000 1 206 160 46 ASP C C 176.629 0.000 1 207 160 46 ASP CA C 53.526 0.021 1 208 160 46 ASP CB C 40.867 0.007 1 209 160 46 ASP N N 124.643 0.000 1 210 161 47 GLY H H 8.395 0.000 1 211 161 47 GLY C C 174.710 0.000 1 212 161 47 GLY CA C 45.113 0.017 1 213 161 47 GLY N N 110.751 0.000 1 214 162 48 SER H H 8.393 0.000 1 215 162 48 SER C C 175.197 0.000 1 216 162 48 SER CA C 58.547 0.000 1 217 162 48 SER CB C 62.987 0.000 1 218 162 48 SER N N 116.513 0.000 1 219 163 49 THR H H 8.131 0.000 1 220 163 49 THR C C 175.276 0.000 1 221 163 49 THR CA C 61.757 0.021 1 222 163 49 THR CB C 68.926 0.004 1 223 163 49 THR N N 115.127 0.000 1 224 164 50 GLY H H 8.324 0.000 1 225 164 50 GLY CA C 44.966 0.000 1 226 164 50 GLY N N 111.470 0.000 1 227 212 51 SER H H 8.084 0.000 1 228 212 51 SER C C 174.618 0.000 1 229 212 51 SER CA C 57.776 0.028 1 230 212 51 SER CB C 63.058 0.000 1 231 212 51 SER N N 115.938 0.000 1 232 213 52 VAL H H 8.108 0.000 1 233 213 52 VAL C C 177.773 0.000 1 234 213 52 VAL CA C 61.979 0.017 1 235 213 52 VAL CB C 31.424 0.011 1 236 213 52 VAL N N 121.521 0.000 1 237 214 53 THR H H 8.049 0.000 1 238 214 53 THR C C 174.408 0.000 1 239 214 53 THR CA C 61.224 0.000 1 240 214 53 THR CB C 68.828 0.036 1 241 214 53 THR N N 117.274 0.000 1 242 215 54 LEU H H 8.101 0.000 1 243 215 54 LEU C C 176.748 0.000 1 244 215 54 LEU CA C 54.886 0.000 1 245 215 54 LEU CB C 41.103 0.024 1 246 215 54 LEU N N 124.349 0.000 1 247 216 55 ASP H H 8.188 0.000 1 248 216 55 ASP C C 175.749 0.000 1 249 216 55 ASP CA C 53.904 0.033 1 250 216 55 ASP CB C 40.066 0.000 1 251 216 55 ASP N N 120.623 0.000 1 252 217 56 LEU H H 7.944 0.000 1 253 217 56 LEU C C 177.129 0.000 1 254 217 56 LEU CA C 54.346 0.045 1 255 217 56 LEU CB C 41.145 0.017 1 256 217 56 LEU N N 122.555 0.000 1 257 218 57 SER H H 8.302 0.000 1 258 218 57 SER CA C 55.854 0.000 1 259 218 57 SER CB C 62.701 0.000 1 260 218 57 SER N N 117.839 0.000 1 261 219 58 PRO C C 177.037 0.000 1 262 219 58 PRO CA C 63.303 0.000 1 263 219 58 PRO CB C 30.982 0.000 1 264 220 59 LEU H H 8.268 0.000 1 265 220 59 LEU C C 180.612 0.000 1 266 220 59 LEU CA C 53.269 0.015 1 267 220 59 LEU CB C 38.366 0.000 1 268 220 59 LEU N N 119.832 0.000 1 269 221 60 SER H H 7.927 0.000 1 270 221 60 SER C C 176.787 0.000 1 271 221 60 SER CA C 61.537 0.005 1 272 221 60 SER CB C 62.120 0.016 1 273 221 60 SER N N 117.248 0.000 1 274 222 61 MET H H 7.797 0.000 1 275 222 61 MET C C 175.998 0.000 1 276 222 61 MET CA C 52.840 0.015 1 277 222 61 MET CB C 30.317 0.000 1 278 222 61 MET N N 118.951 0.000 1 279 223 62 LEU H H 7.752 0.000 1 280 223 62 LEU CA C 59.267 0.000 1 281 223 62 LEU CB C 38.948 0.000 1 282 223 62 LEU N N 121.562 0.000 1 283 224 63 PRO C C 177.562 0.000 1 284 224 63 PRO CA C 65.839 0.000 1 285 224 63 PRO CB C 30.091 0.000 1 286 225 64 HIS H H 7.891 0.000 1 287 225 64 HIS C C 177.181 0.000 1 288 225 64 HIS CA C 60.160 0.016 1 289 225 64 HIS CB C 28.506 0.042 1 290 225 64 HIS N N 114.079 0.000 1 291 226 65 LEU H H 8.158 0.000 1 292 226 65 LEU C C 179.192 0.000 1 293 226 65 LEU CA C 56.802 0.022 1 294 226 65 LEU CB C 39.234 0.000 1 295 226 65 LEU N N 114.659 0.000 1 296 227 66 ALA H H 9.491 0.000 1 297 227 66 ALA C C 179.455 0.000 1 298 227 66 ALA CA C 55.231 0.007 1 299 227 66 ALA CB C 17.335 0.000 1 300 227 66 ALA N N 122.584 0.000 1 301 228 67 ASP H H 7.719 0.000 1 302 228 67 ASP C C 178.312 0.000 1 303 228 67 ASP CA C 56.837 0.000 1 304 228 67 ASP CB C 37.950 0.000 1 305 228 67 ASP N N 121.578 0.000 1 306 229 68 LEU H H 7.620 0.000 1 307 229 68 LEU C C 180.480 0.000 1 308 229 68 LEU CA C 56.778 0.015 1 309 229 68 LEU CB C 39.006 0.001 1 310 229 68 LEU N N 123.905 0.000 1 311 230 69 VAL H H 8.524 0.000 1 312 230 69 VAL C C 176.117 0.000 1 313 230 69 VAL CA C 66.926 0.010 1 314 230 69 VAL CB C 29.872 0.019 1 315 230 69 VAL N N 123.617 0.000 1 316 231 70 SER H H 8.608 0.000 1 317 231 70 SER C C 176.616 0.000 1 318 231 70 SER CA C 62.362 0.000 1 319 231 70 SER CB C 62.951 0.017 1 320 231 70 SER N N 117.960 0.000 1 321 232 71 TYR H H 8.015 0.000 1 322 232 71 TYR C C 177.576 0.000 1 323 232 71 TYR CA C 60.132 0.015 1 324 232 71 TYR CB C 38.611 0.000 1 325 232 71 TYR N N 119.886 0.000 1 326 233 72 SER H H 7.969 0.000 1 327 233 72 SER C C 174.947 0.000 1 328 233 72 SER CA C 62.186 0.027 1 329 233 72 SER CB C 61.296 0.009 1 330 233 72 SER N N 114.434 0.000 1 331 234 73 ILE H H 8.850 0.000 1 332 234 73 ILE C C 177.037 0.000 1 333 234 73 ILE CA C 65.673 0.004 1 334 234 73 ILE CB C 36.137 0.000 1 335 234 73 ILE N N 123.469 0.000 1 336 235 74 GLN H H 7.258 0.000 1 337 235 74 GLN C C 179.205 0.000 1 338 235 74 GLN CA C 59.548 0.015 1 339 235 74 GLN CB C 27.325 0.016 1 340 235 74 GLN N N 116.892 0.000 1 341 236 75 LYS H H 7.403 0.000 1 342 236 75 LYS C C 177.891 0.000 1 343 236 75 LYS CA C 56.637 0.003 1 344 236 75 LYS CB C 28.890 0.001 1 345 236 75 LYS N N 119.250 0.000 1 346 237 76 VAL H H 8.506 0.000 1 347 237 76 VAL C C 177.930 0.000 1 348 237 76 VAL CA C 66.072 0.013 1 349 237 76 VAL CB C 30.285 0.066 1 350 237 76 VAL N N 121.185 0.000 1 351 238 77 ILE H H 8.233 0.000 1 352 238 77 ILE C C 177.116 0.000 1 353 238 77 ILE CA C 65.612 0.043 1 354 238 77 ILE CB C 36.818 0.035 1 355 238 77 ILE N N 119.972 0.000 1 356 239 78 GLY H H 7.473 0.000 1 357 239 78 GLY C C 175.591 0.000 1 358 239 78 GLY CA C 46.712 0.010 1 359 239 78 GLY N N 105.015 0.000 1 360 240 79 PHE H H 8.211 0.000 1 361 240 79 PHE C C 176.051 0.000 1 362 240 79 PHE CA C 60.824 0.000 1 363 240 79 PHE CB C 38.306 0.000 1 364 240 79 PHE N N 123.239 0.000 1 365 241 80 ALA H H 8.858 0.000 1 366 241 80 ALA C C 178.561 0.000 1 367 241 80 ALA CA C 53.081 0.010 1 368 241 80 ALA CB C 17.549 0.000 1 369 241 80 ALA N N 120.524 0.000 1 370 242 81 LYS H H 7.510 0.000 1 371 242 81 LYS C C 177.838 0.000 1 372 242 81 LYS CA C 58.427 0.003 1 373 242 81 LYS CB C 31.364 0.048 1 374 242 81 LYS N N 110.058 0.000 1 375 243 82 MET H H 7.326 0.000 1 376 243 82 MET C C 176.524 0.000 1 377 243 82 MET CA C 53.686 0.000 1 378 243 82 MET CB C 31.555 0.000 1 379 243 82 MET N N 116.722 0.000 1 380 244 83 ILE H H 7.478 0.000 1 381 244 83 ILE CA C 60.144 0.000 1 382 244 83 ILE CB C 37.522 0.000 1 383 244 83 ILE N N 123.056 0.000 1 384 245 84 PRO C C 175.644 0.000 1 385 245 84 PRO CA C 64.332 0.000 1 386 245 84 PRO CB C 30.211 0.000 1 387 246 85 GLY H H 8.569 0.000 1 388 246 85 GLY C C 175.473 0.000 1 389 246 85 GLY CA C 44.909 0.008 1 390 246 85 GLY N N 114.306 0.000 1 391 247 86 PHE H H 8.344 0.000 1 392 247 86 PHE C C 176.826 0.000 1 393 247 86 PHE CA C 61.884 0.014 1 394 247 86 PHE CB C 40.262 0.055 1 395 247 86 PHE N N 123.897 0.000 1 396 248 87 ARG H H 8.167 0.000 1 397 248 87 ARG C C 175.788 0.000 1 398 248 87 ARG CA C 56.384 0.010 1 399 248 87 ARG CB C 28.221 0.032 1 400 248 87 ARG N N 111.225 0.000 1 401 249 88 ASP H H 7.390 0.000 1 402 249 88 ASP C C 176.997 0.000 1 403 249 88 ASP CA C 54.587 0.000 1 404 249 88 ASP CB C 40.077 0.000 1 405 249 88 ASP N N 118.335 0.000 1 406 250 89 LEU H H 6.963 0.000 1 407 250 89 LEU C C 178.193 0.000 1 408 250 89 LEU CA C 53.695 0.018 1 409 250 89 LEU CB C 41.588 0.000 1 410 250 89 LEU N N 120.196 0.000 1 411 251 90 THR H H 9.508 0.000 1 412 251 90 THR C C 176.143 0.000 1 413 251 90 THR CA C 61.424 0.000 1 414 251 90 THR CB C 70.058 0.000 1 415 251 90 THR N N 113.936 0.000 1 416 252 91 SER H H 8.874 0.000 1 417 252 91 SER C C 176.090 0.000 1 418 252 91 SER CA C 61.424 0.000 1 419 252 91 SER CB C 70.058 0.000 1 420 252 91 SER N N 118.017 0.000 1 421 253 92 ASP H H 7.880 0.000 1 422 253 92 ASP C C 178.298 0.000 1 423 253 92 ASP CA C 56.969 0.023 1 424 253 92 ASP CB C 39.518 0.017 1 425 253 92 ASP N N 117.515 0.000 1 426 254 93 ASP H H 7.365 0.000 1 427 254 93 ASP C C 178.298 0.000 1 428 254 93 ASP CA C 56.812 0.017 1 429 254 93 ASP CB C 38.852 0.000 1 430 254 93 ASP N N 120.102 0.000 1 431 255 94 GLN H H 8.226 0.000 1 432 255 94 GLN C C 178.482 0.000 1 433 255 94 GLN CA C 59.524 0.008 1 434 255 94 GLN CB C 27.908 0.000 1 435 255 94 GLN N N 119.580 0.000 1 436 256 95 ILE H H 7.991 0.000 1 437 256 95 ILE C C 178.075 0.000 1 438 256 95 ILE CA C 65.123 0.039 1 439 256 95 ILE CB C 36.703 0.000 1 440 256 95 ILE N N 117.305 0.000 1 441 257 96 VAL H H 7.933 0.000 1 442 257 96 VAL C C 180.480 0.000 1 443 257 96 VAL CA C 66.072 0.013 1 444 257 96 VAL CB C 30.470 0.000 1 445 257 96 VAL N N 119.962 0.000 1 446 258 97 LEU H H 8.542 0.000 1 447 258 97 LEU C C 181.243 0.000 1 448 258 97 LEU CA C 57.418 0.000 1 449 258 97 LEU CB C 39.125 0.005 1 450 258 97 LEU N N 121.132 0.000 1 451 259 98 LEU H H 8.373 0.000 1 452 259 98 LEU C C 178.443 0.000 1 453 259 98 LEU CA C 56.901 0.077 1 454 259 98 LEU CB C 41.180 0.000 1 455 259 98 LEU N N 122.816 0.000 1 456 260 99 LYS H H 9.051 0.000 1 457 260 99 LYS C C 179.127 0.000 1 458 260 99 LYS CA C 60.483 0.032 1 459 260 99 LYS CB C 31.426 0.000 1 460 260 99 LYS N N 118.220 0.000 1 461 261 100 SER H H 7.883 0.000 1 462 261 100 SER C C 173.974 0.000 1 463 261 100 SER CA C 60.240 0.031 1 464 261 100 SER CB C 63.002 0.024 1 465 261 100 SER N N 110.334 0.000 1 466 262 101 SER H H 7.307 0.000 1 467 262 101 SER C C 177.326 0.000 1 468 262 101 SER CA C 58.493 0.000 1 469 262 101 SER CB C 64.942 0.000 1 470 262 101 SER N N 109.402 0.000 1 471 263 102 ALA H H 7.780 0.000 1 472 263 102 ALA C C 179.232 0.000 1 473 263 102 ALA CA C 56.929 0.000 1 474 263 102 ALA CB C 16.671 0.000 1 475 263 102 ALA N N 127.297 0.000 1 476 264 103 ILE H H 9.375 0.000 1 477 264 103 ILE C C 175.998 0.000 1 478 264 103 ILE CA C 59.482 0.020 1 479 264 103 ILE CB C 36.210 0.000 1 480 264 103 ILE N N 114.468 0.000 1 481 265 104 GLU H H 6.942 0.000 1 482 265 104 GLU C C 178.575 0.000 1 483 265 104 GLU CA C 58.117 0.000 1 484 265 104 GLU CB C 29.024 0.000 1 485 265 104 GLU N N 122.668 0.000 1 486 266 105 VAL H H 8.510 0.000 1 487 266 105 VAL C C 178.811 0.000 1 488 266 105 VAL CA C 65.254 0.080 1 489 266 105 VAL CB C 29.980 0.000 1 490 266 105 VAL N N 118.607 0.000 1 491 267 106 ILE H H 8.249 0.000 1 492 267 106 ILE C C 176.971 0.000 1 493 267 106 ILE CA C 65.308 0.049 1 494 267 106 ILE CB C 36.000 0.000 1 495 267 106 ILE N N 121.966 0.000 1 496 268 107 MET H H 8.277 0.000 1 497 268 107 MET C C 179.994 0.000 1 498 268 107 MET CA C 60.806 0.013 1 499 268 107 MET CB C 30.161 0.000 1 500 268 107 MET N N 119.899 0.000 1 501 269 108 LEU H H 8.685 0.000 1 502 269 108 LEU C C 178.956 0.000 1 503 269 108 LEU CA C 58.613 0.003 1 504 269 108 LEU CB C 42.034 0.000 1 505 269 108 LEU N N 121.948 0.000 1 506 270 109 ARG H H 9.502 0.000 1 507 270 109 ARG C C 179.416 0.000 1 508 270 109 ARG CA C 56.949 0.002 1 509 270 109 ARG CB C 27.494 0.044 1 510 270 109 ARG N N 120.200 0.000 1 511 271 110 SER H H 8.335 0.000 1 512 271 110 SER C C 175.552 0.000 1 513 271 110 SER CA C 59.718 0.029 1 514 271 110 SER CB C 63.064 0.000 1 515 271 110 SER N N 118.576 0.000 1 516 272 111 ASN H H 8.099 0.000 1 517 272 111 ASN C C 176.511 0.000 1 518 272 111 ASN CA C 56.505 0.032 1 519 272 111 ASN CB C 41.645 0.000 1 520 272 111 ASN N N 123.570 0.000 1 521 273 112 GLN H H 7.324 0.000 1 522 273 112 GLN C C 176.774 0.000 1 523 273 112 GLN CA C 57.995 0.000 1 524 273 112 GLN CB C 27.144 0.000 1 525 273 112 GLN N N 113.882 0.000 1 526 274 113 SER H H 7.918 0.000 1 527 274 113 SER C C 175.460 0.000 1 528 274 113 SER CA C 58.260 0.002 1 529 274 113 SER CB C 64.158 0.041 1 530 274 113 SER N N 112.335 0.000 1 531 275 114 PHE H H 7.504 0.000 1 532 275 114 PHE C C 174.342 0.000 1 533 275 114 PHE CA C 58.921 0.011 1 534 275 114 PHE CB C 38.920 0.000 1 535 275 114 PHE N N 128.646 0.000 1 536 276 115 THR H H 8.447 0.000 1 537 276 115 THR C C 173.514 0.000 1 538 276 115 THR CA C 57.333 0.016 1 539 276 115 THR CB C 69.226 0.000 1 540 276 115 THR N N 122.084 0.000 1 541 277 116 MET H H 8.692 0.000 1 542 277 116 MET C C 176.629 0.000 1 543 277 116 MET CA C 56.006 0.011 1 544 277 116 MET CB C 31.784 0.076 1 545 277 116 MET N N 124.329 0.000 1 546 278 117 ASP H H 8.296 0.000 1 547 278 117 ASP C C 176.866 0.000 1 548 278 117 ASP CA C 57.008 0.016 1 549 278 117 ASP CB C 39.074 0.000 1 550 278 117 ASP N N 120.292 0.000 1 551 279 118 ASP H H 6.775 0.000 1 552 279 118 ASP C C 175.118 0.000 1 553 279 118 ASP CA C 52.227 0.013 1 554 279 118 ASP CB C 39.719 0.000 1 555 279 118 ASP N N 113.075 0.000 1 556 280 119 MET H H 7.350 0.000 1 557 280 119 MET C C 172.305 0.000 1 558 280 119 MET CA C 55.009 0.032 1 559 280 119 MET CB C 27.550 0.000 1 560 280 119 MET N N 116.609 0.000 1 561 281 120 SER H H 6.799 0.000 1 562 281 120 SER C C 171.517 0.000 1 563 281 120 SER CA C 55.925 0.007 1 564 281 120 SER CB C 66.128 0.000 1 565 281 120 SER N N 109.792 0.000 1 566 282 121 TRP H H 9.290 0.000 1 567 282 121 TRP C C 174.579 0.000 1 568 282 121 TRP CA C 58.910 0.001 1 569 282 121 TRP CB C 29.295 0.000 1 570 282 121 TRP N N 121.043 0.000 1 571 283 122 ASP H H 8.439 0.000 1 572 283 122 ASP C C 175.354 0.000 1 573 283 122 ASP CA C 52.702 0.000 1 574 283 122 ASP CB C 40.939 0.072 1 575 283 122 ASP N N 123.178 0.000 1 576 284 123 CYS H H 8.164 0.000 1 577 284 123 CYS C C 175.617 0.000 1 578 284 123 CYS CA C 57.553 0.010 1 579 284 123 CYS CB C 25.689 0.016 1 580 284 123 CYS N N 123.874 0.000 1 581 285 124 GLY H H 7.846 0.000 1 582 285 124 GLY C C 173.961 0.000 1 583 285 124 GLY CA C 46.347 0.016 1 584 285 124 GLY N N 104.530 0.000 1 585 286 125 SER H H 7.277 0.000 1 586 286 125 SER C C 174.158 0.000 1 587 286 125 SER CA C 56.271 0.030 1 588 286 125 SER CB C 64.104 0.014 1 589 286 125 SER N N 112.269 0.000 1 590 287 126 GLN H H 8.575 0.000 1 591 287 126 GLN C C 177.181 0.000 1 592 287 126 GLN CA C 58.202 0.024 1 593 287 126 GLN CB C 27.280 0.000 1 594 287 126 GLN N N 121.095 0.000 1 595 288 127 ASP H H 7.741 0.000 1 596 288 127 ASP C C 176.642 0.000 1 597 288 127 ASP CA C 55.773 0.016 1 598 288 127 ASP CB C 39.057 0.089 1 599 288 127 ASP N N 115.313 0.000 1 600 289 128 TYR H H 6.623 0.000 1 601 289 128 TYR C C 171.609 0.000 1 602 289 128 TYR CA C 52.179 0.030 1 603 289 128 TYR CB C 36.069 0.035 1 604 289 128 TYR N N 119.758 0.000 1 605 290 129 LYS H H 5.858 0.000 1 606 290 129 LYS C C 175.486 0.000 1 607 290 129 LYS CA C 53.760 0.018 1 608 290 129 LYS CB C 32.386 0.000 1 609 290 129 LYS N N 120.097 0.000 1 610 291 130 TYR H H 9.059 0.000 1 611 291 130 TYR C C 175.341 0.000 1 612 291 130 TYR CA C 55.117 0.022 1 613 291 130 TYR CB C 39.384 0.038 1 614 291 130 TYR N N 125.662 0.000 1 615 292 131 ASP H H 8.762 0.000 1 616 292 131 ASP C C 177.024 0.000 1 617 292 131 ASP CA C 50.854 0.028 1 618 292 131 ASP CB C 42.788 0.038 1 619 292 131 ASP N N 123.716 0.000 1 620 293 132 VAL H H 8.333 0.000 1 621 293 132 VAL C C 177.957 0.000 1 622 293 132 VAL CA C 65.914 0.017 1 623 293 132 VAL CB C 30.674 0.000 1 624 293 132 VAL N N 113.356 0.000 1 625 294 133 THR H H 7.874 0.000 1 626 294 133 THR C C 177.194 0.000 1 627 294 133 THR CA C 65.282 0.003 1 628 294 133 THR CB C 67.273 0.028 1 629 294 133 THR N N 117.299 0.000 1 630 295 134 ASP H H 8.248 0.000 1 631 295 134 ASP C C 180.257 0.000 1 632 295 134 ASP CA C 57.854 0.016 1 633 295 134 ASP CB C 40.665 0.000 1 634 295 134 ASP N N 124.141 0.000 1 635 296 135 VAL H H 7.573 0.000 1 636 296 135 VAL C C 179.587 0.000 1 637 296 135 VAL CA C 65.850 0.051 1 638 296 135 VAL CB C 29.801 0.000 1 639 296 135 VAL N N 116.134 0.000 1 640 297 136 SER H H 8.043 0.000 1 641 297 136 SER C C 177.865 0.000 1 642 297 136 SER CA C 60.371 0.032 1 643 297 136 SER CB C 61.931 0.013 1 644 297 136 SER N N 118.201 0.000 1 645 298 137 LYS H H 7.758 0.000 1 646 298 137 LYS C C 175.236 0.000 1 647 298 137 LYS CA C 56.809 0.015 1 648 298 137 LYS CB C 30.896 0.014 1 649 298 137 LYS N N 122.171 0.000 1 650 299 138 ALA H H 7.516 0.000 1 651 299 138 ALA C C 173.672 0.000 1 652 299 138 ALA CA C 50.694 0.007 1 653 299 138 ALA CB C 18.904 0.000 1 654 299 138 ALA N N 121.227 0.000 1 655 300 139 GLY H H 7.453 0.000 1 656 300 139 GLY C C 180.283 0.000 1 657 300 139 GLY CA C 44.579 0.000 1 658 300 139 GLY N N 99.882 0.000 1 659 301 140 HIS H H 6.890 0.000 1 660 301 140 HIS N N 116.037 0.000 1 661 305 144 LEU C C 176.117 0.000 1 662 305 144 LEU CA C 55.042 0.000 1 663 306 145 ILE H H 8.122 0.000 1 664 306 145 ILE C C 176.117 0.000 1 665 306 145 ILE CA C 65.993 0.031 1 666 306 145 ILE CB C 38.719 0.000 1 667 306 145 ILE N N 117.288 0.000 1 668 307 146 GLU H H 8.853 0.000 1 669 307 146 GLU CA C 61.193 0.000 1 670 307 146 GLU CB C 25.428 0.000 1 671 307 146 GLU N N 117.070 0.000 1 672 308 147 PRO C C 179.324 0.000 1 673 308 147 PRO CA C 65.052 0.000 1 674 308 147 PRO CB C 29.209 0.000 1 675 309 148 LEU H H 7.953 0.000 1 676 309 148 LEU C C 177.746 0.000 1 677 309 148 LEU CA C 57.948 0.016 1 678 309 148 LEU CB C 40.522 0.035 1 679 309 148 LEU N N 122.803 0.000 1 680 310 149 ILE H H 8.591 0.000 1 681 310 149 ILE C C 177.838 0.000 1 682 310 149 ILE CA C 62.842 0.000 1 683 310 149 ILE CB C 34.697 0.000 1 684 310 149 ILE N N 122.385 0.000 1 685 311 150 LYS H H 8.053 0.000 1 686 311 150 LYS C C 179.928 0.000 1 687 311 150 LYS CA C 59.443 0.046 1 688 311 150 LYS CB C 31.346 0.000 1 689 311 150 LYS N N 119.333 0.000 1 690 312 151 PHE H H 8.212 0.000 1 691 312 151 PHE C C 176.274 0.000 1 692 312 151 PHE CA C 60.594 0.038 1 693 312 151 PHE CB C 38.049 0.000 1 694 312 151 PHE N N 121.573 0.000 1 695 313 152 GLN H H 7.909 0.000 1 696 313 152 GLN C C 178.811 0.000 1 697 313 152 GLN CA C 56.583 0.036 1 698 313 152 GLN CB C 23.411 0.005 1 699 313 152 GLN N N 118.794 0.000 1 700 314 153 VAL H H 8.133 0.000 1 701 314 153 VAL C C 177.497 0.000 1 702 314 153 VAL CA C 65.805 0.027 1 703 314 153 VAL CB C 31.081 0.001 1 704 314 153 VAL N N 120.209 0.000 1 705 315 154 GLY H H 7.942 0.000 1 706 315 154 GLY C C 176.577 0.000 1 707 315 154 GLY CA C 46.347 0.017 1 708 315 154 GLY N N 105.674 0.000 1 709 316 155 LEU H H 8.105 0.000 1 710 316 155 LEU C C 180.020 0.000 1 711 316 155 LEU CA C 56.580 0.033 1 712 316 155 LEU CB C 40.667 0.065 1 713 316 155 LEU N N 121.369 0.000 1 714 317 156 LYS H H 8.313 0.000 1 715 317 156 LYS C C 180.651 0.000 1 716 317 156 LYS CA C 57.255 0.031 1 717 317 156 LYS CB C 30.808 0.008 1 718 317 156 LYS N N 123.129 0.000 1 719 318 157 LYS H H 8.013 0.000 1 720 318 157 LYS C C 177.497 0.000 1 721 318 157 LYS CA C 57.980 0.013 1 722 318 157 LYS CB C 31.400 0.035 1 723 318 157 LYS N N 116.206 0.000 1 724 319 158 LEU H H 7.174 0.000 1 725 319 158 LEU C C 177.076 0.000 1 726 319 158 LEU CA C 55.436 0.004 1 727 319 158 LEU CB C 39.677 0.000 1 728 319 158 LEU N N 116.473 0.000 1 729 320 159 ASN H H 7.875 0.000 1 730 320 159 ASN C C 174.816 0.000 1 731 320 159 ASN CA C 53.254 0.032 1 732 320 159 ASN CB C 36.551 0.000 1 733 320 159 ASN N N 114.797 0.000 1 734 321 160 LEU H H 8.538 0.000 1 735 321 160 LEU C C 180.309 0.000 1 736 321 160 LEU CA C 55.101 0.006 1 737 321 160 LEU CB C 39.725 0.000 1 738 321 160 LEU N N 115.965 0.000 1 739 322 161 HIS H H 9.161 0.000 1 740 322 161 HIS C C 177.733 0.000 1 741 322 161 HIS CA C 53.934 0.000 1 742 322 161 HIS CB C 30.867 0.000 1 743 322 161 HIS N N 122.753 0.000 1 744 323 162 GLU H H 9.440 0.000 1 745 323 162 GLU C C 177.838 0.000 1 746 323 162 GLU CA C 60.146 0.030 1 747 323 162 GLU CB C 28.380 0.000 1 748 323 162 GLU N N 128.639 0.000 1 749 324 163 GLU H H 11.201 0.000 1 750 324 163 GLU C C 178.062 0.000 1 751 324 163 GLU CA C 61.348 0.031 1 752 324 163 GLU CB C 28.192 0.049 1 753 324 163 GLU N N 118.340 0.000 1 754 325 164 GLU H H 6.485 0.000 1 755 325 164 GLU C C 177.076 0.000 1 756 325 164 GLU CA C 57.394 0.046 1 757 325 164 GLU CB C 28.056 0.021 1 758 325 164 GLU N N 113.560 0.000 1 759 326 165 HIS H H 8.026 0.000 1 760 326 165 HIS C C 177.668 0.000 1 761 326 165 HIS CA C 59.347 0.000 1 762 326 165 HIS CB C 31.557 0.027 1 763 326 165 HIS N N 120.435 0.000 1 764 327 166 VAL H H 8.470 0.000 1 765 327 166 VAL C C 178.680 0.000 1 766 327 166 VAL CA C 64.429 0.005 1 767 327 166 VAL CB C 30.298 0.000 1 768 327 166 VAL N N 111.616 0.000 1 769 328 167 LEU H H 7.225 0.000 1 770 328 167 LEU C C 177.930 0.000 1 771 328 167 LEU CA C 58.212 0.003 1 772 328 167 LEU CB C 41.596 0.000 1 773 328 167 LEU N N 121.702 0.000 1 774 329 168 LEU H H 8.229 0.000 1 775 329 168 LEU C C 178.285 0.000 1 776 329 168 LEU CA C 57.297 0.012 1 777 329 168 LEU CB C 39.868 0.000 1 778 329 168 LEU N N 120.000 0.000 1 779 330 169 MET H H 7.426 0.000 1 780 330 169 MET C C 176.958 0.000 1 781 330 169 MET CA C 59.862 0.022 1 782 330 169 MET CB C 33.644 0.000 1 783 330 169 MET N N 114.869 0.000 1 784 331 170 ALA H H 7.711 0.000 1 785 331 170 ALA C C 178.088 0.000 1 786 331 170 ALA CA C 55.183 0.011 1 787 331 170 ALA CB C 18.875 0.016 1 788 331 170 ALA N N 119.040 0.000 1 789 332 171 ILE H H 8.541 0.000 1 790 332 171 ILE C C 175.998 0.000 1 791 332 171 ILE CA C 65.282 0.003 1 792 332 171 ILE CB C 37.733 0.003 1 793 332 171 ILE N N 118.696 0.000 1 794 333 172 CYS H H 7.718 0.000 1 795 333 172 CYS C C 177.168 0.000 1 796 333 172 CYS CA C 62.070 0.015 1 797 333 172 CYS CB C 26.049 0.060 1 798 333 172 CYS N N 117.585 0.000 1 799 334 173 ILE H H 7.250 0.000 1 800 334 173 ILE C C 177.904 0.000 1 801 334 173 ILE CA C 64.516 0.016 1 802 334 173 ILE CB C 37.555 0.035 1 803 334 173 ILE N N 118.125 0.000 1 804 335 174 VAL H H 7.738 0.000 1 805 335 174 VAL C C 172.962 0.000 1 806 335 174 VAL CA C 59.182 0.020 1 807 335 174 VAL CB C 28.458 0.064 1 808 335 174 VAL N N 116.592 0.000 1 809 336 175 SER H H 6.684 0.000 1 810 336 175 SER CA C 54.327 0.000 1 811 336 175 SER CB C 64.057 0.000 1 812 336 175 SER N N 115.186 0.000 1 813 337 176 PRO C C 174.855 0.000 1 814 337 176 PRO CA C 63.362 0.000 1 815 337 176 PRO CB C 31.328 0.000 1 816 338 177 ASP H H 8.373 0.000 1 817 338 177 ASP C C 176.209 0.000 1 818 338 177 ASP CA C 52.336 0.034 1 819 338 177 ASP CB C 38.547 0.033 1 820 338 177 ASP N N 116.124 0.000 1 821 339 178 ARG H H 6.804 0.000 1 822 339 178 ARG CA C 52.753 0.000 1 823 339 178 ARG CB C 27.898 0.000 1 824 339 178 ARG N N 119.124 0.000 1 825 340 179 PRO C C 177.392 0.000 1 826 340 179 PRO CA C 63.132 0.000 1 827 340 179 PRO CB C 30.423 0.000 1 828 341 180 GLY H H 8.542 0.000 1 829 341 180 GLY C C 175.078 0.000 1 830 341 180 GLY CA C 44.642 0.032 1 831 341 180 GLY N N 110.133 0.000 1 832 342 181 VAL H H 6.920 0.000 1 833 342 181 VAL C C 176.196 0.000 1 834 342 181 VAL CA C 62.969 0.009 1 835 342 181 VAL CB C 31.471 0.036 1 836 342 181 VAL N N 121.816 0.000 1 837 343 182 GLN H H 11.657 0.000 1 838 343 182 GLN C C 177.273 0.000 1 839 343 182 GLN CA C 57.055 0.046 1 840 343 182 GLN CB C 28.569 0.000 1 841 343 182 GLN N N 132.717 0.000 1 842 344 183 ASP H H 9.450 0.000 1 843 344 183 ASP C C 175.420 0.000 1 844 344 183 ASP CA C 50.916 0.001 1 845 344 183 ASP CB C 37.953 0.000 1 846 344 183 ASP N N 124.740 0.000 1 847 345 184 ALA H H 7.762 0.000 1 848 345 184 ALA C C 179.679 0.000 1 849 345 184 ALA CA C 54.879 0.000 1 850 345 184 ALA CB C 17.197 0.090 1 851 345 184 ALA N N 124.330 0.000 1 852 346 185 LYS H H 8.306 0.000 1 853 346 185 LYS C C 179.508 0.000 1 854 346 185 LYS CA C 58.162 0.000 1 855 346 185 LYS CB C 30.293 0.000 1 856 346 185 LYS N N 116.583 0.000 1 857 347 186 LEU H H 7.407 0.000 1 858 347 186 LEU C C 178.561 0.000 1 859 347 186 LEU CA C 56.910 0.016 1 860 347 186 LEU CB C 40.442 0.000 1 861 347 186 LEU N N 123.170 0.000 1 862 348 187 VAL H H 7.525 0.000 1 863 348 187 VAL C C 177.405 0.000 1 864 348 187 VAL CA C 66.823 0.016 1 865 348 187 VAL CB C 30.484 0.000 1 866 348 187 VAL N N 117.804 0.000 1 867 349 188 GLU H H 8.635 0.000 1 868 349 188 GLU C C 176.958 0.000 1 869 349 188 GLU CA C 58.974 0.065 1 870 349 188 GLU CB C 28.896 0.063 1 871 349 188 GLU N N 119.669 0.000 1 872 350 189 ALA H H 7.682 0.000 1 873 350 189 ALA C C 181.532 0.000 1 874 350 189 ALA CA C 54.671 0.000 1 875 350 189 ALA CB C 16.943 0.000 1 876 350 189 ALA N N 121.304 0.000 1 877 351 190 ILE H H 7.855 0.000 1 878 351 190 ILE C C 178.667 0.000 1 879 351 190 ILE CA C 64.686 0.047 1 880 351 190 ILE CB C 37.296 0.011 1 881 351 190 ILE N N 119.588 0.000 1 882 352 191 GLN H H 8.745 0.000 1 883 352 191 GLN C C 178.995 0.000 1 884 352 191 GLN CA C 59.855 0.015 1 885 352 191 GLN CB C 27.587 0.000 1 886 352 191 GLN N N 121.972 0.000 1 887 353 192 ASP H H 9.365 0.000 1 888 353 192 ASP C C 178.693 0.000 1 889 353 192 ASP CA C 56.840 0.015 1 890 353 192 ASP CB C 40.132 0.074 1 891 353 192 ASP N N 120.070 0.000 1 892 354 193 ARG H H 7.465 0.000 1 893 354 193 ARG C C 181.098 0.000 1 894 354 193 ARG CA C 59.108 0.055 1 895 354 193 ARG CB C 29.286 0.018 1 896 354 193 ARG N N 120.042 0.000 1 897 355 194 LEU H H 7.965 0.000 1 898 355 194 LEU C C 178.588 0.000 1 899 355 194 LEU CA C 57.522 0.010 1 900 355 194 LEU CB C 41.349 0.038 1 901 355 194 LEU N N 121.670 0.000 1 902 356 195 SER H H 9.723 0.000 1 903 356 195 SER C C 177.089 0.000 1 904 356 195 SER CA C 61.779 0.001 1 905 356 195 SER CB C 61.244 0.000 1 906 356 195 SER N N 119.143 0.000 1 907 357 196 ASN H H 8.689 0.000 1 908 357 196 ASN C C 178.745 0.000 1 909 357 196 ASN CA C 56.271 0.000 1 910 357 196 ASN CB C 38.049 0.000 1 911 357 196 ASN N N 120.945 0.000 1 912 358 197 THR H H 7.631 0.000 1 913 358 197 THR C C 174.855 0.000 1 914 358 197 THR CA C 68.253 0.016 1 915 358 197 THR CB C 66.576 0.017 1 916 358 197 THR N N 120.255 0.000 1 917 359 198 LEU H H 8.369 0.000 1 918 359 198 LEU C C 177.234 0.000 1 919 359 198 LEU CA C 57.759 0.012 1 920 359 198 LEU CB C 40.099 0.004 1 921 359 198 LEU N N 121.990 0.000 1 922 360 199 GLN H H 8.601 0.000 1 923 360 199 GLN C C 178.837 0.000 1 924 360 199 GLN CA C 59.546 0.013 1 925 360 199 GLN CB C 28.488 0.034 1 926 360 199 GLN N N 117.115 0.000 1 927 361 200 THR H H 7.973 0.000 1 928 361 200 THR C C 175.184 0.000 1 929 361 200 THR CA C 66.668 0.009 1 930 361 200 THR CB C 67.792 0.004 1 931 361 200 THR N N 116.045 0.000 1 932 362 201 TYR H H 8.932 0.000 1 933 362 201 TYR C C 177.010 0.000 1 934 362 201 TYR CA C 63.213 0.019 1 935 362 201 TYR CB C 37.303 0.000 1 936 362 201 TYR N N 124.316 0.000 1 937 363 202 ILE H H 8.503 0.000 1 938 363 202 ILE C C 177.970 0.000 1 939 363 202 ILE CA C 65.003 0.016 1 940 363 202 ILE CB C 37.648 0.000 1 941 363 202 ILE N N 119.278 0.000 1 942 364 203 ARG H H 7.420 0.000 1 943 364 203 ARG C C 178.667 0.000 1 944 364 203 ARG CA C 58.225 0.016 1 945 364 203 ARG CB C 29.542 0.000 1 946 364 203 ARG N N 115.719 0.000 1 947 365 204 CYS H H 8.003 0.000 1 948 365 204 CYS CA C 61.009 0.000 1 949 365 204 CYS CB C 28.422 0.000 1 950 365 204 CYS N N 114.071 0.000 1 951 374 213 GLN C C 178.706 0.000 1 952 374 213 GLN CA C 56.825 0.000 1 953 374 213 GLN CB C 29.241 0.000 1 954 375 214 LEU H H 7.465 0.000 1 955 375 214 LEU C C 178.049 0.000 1 956 375 214 LEU CA C 57.984 0.009 1 957 375 214 LEU CB C 40.604 0.000 1 958 375 214 LEU N N 119.816 0.000 1 959 376 215 TYR H H 8.687 0.000 1 960 376 215 TYR C C 176.577 0.000 1 961 376 215 TYR CA C 61.720 0.017 1 962 376 215 TYR CB C 36.769 0.052 1 963 376 215 TYR N N 119.142 0.000 1 964 377 216 ALA H H 8.007 0.000 1 965 377 216 ALA C C 181.427 0.000 1 966 377 216 ALA CA C 54.414 0.010 1 967 377 216 ALA CB C 16.747 0.025 1 968 377 216 ALA N N 119.816 0.000 1 969 378 217 LYS H H 7.884 0.000 1 970 378 217 LYS C C 180.139 0.000 1 971 378 217 LYS CA C 59.040 0.000 1 972 378 217 LYS CB C 31.834 0.000 1 973 378 217 LYS N N 118.080 0.000 1 974 379 218 MET H H 8.406 0.000 1 975 379 218 MET C C 177.444 0.000 1 976 379 218 MET CA C 59.963 0.000 1 977 379 218 MET CB C 31.698 0.000 1 978 379 218 MET N N 121.099 0.000 1 979 380 219 ILE H H 8.034 0.000 1 980 380 219 ILE C C 180.388 0.000 1 981 380 219 ILE CA C 62.026 0.003 1 982 380 219 ILE CB C 34.281 0.016 1 983 380 219 ILE N N 118.735 0.000 1 984 381 220 GLN H H 7.768 0.000 1 985 381 220 GLN C C 178.325 0.000 1 986 381 220 GLN CA C 57.938 0.036 1 987 381 220 GLN CB C 26.930 0.042 1 988 381 220 GLN N N 121.965 0.000 1 989 382 221 LYS H H 7.433 0.000 1 990 382 221 LYS C C 179.100 0.000 1 991 382 221 LYS CA C 57.029 0.006 1 992 382 221 LYS CB C 29.133 0.043 1 993 382 221 LYS N N 117.502 0.000 1 994 383 222 LEU H H 7.502 0.000 1 995 383 222 LEU C C 179.968 0.000 1 996 383 222 LEU CA C 57.371 0.010 1 997 383 222 LEU CB C 38.972 0.000 1 998 383 222 LEU N N 117.257 0.000 1 999 384 223 ALA H H 7.386 0.000 1 1000 384 223 ALA C C 181.479 0.000 1 1001 384 223 ALA CA C 54.743 0.026 1 1002 384 223 ALA CB C 16.200 0.000 1 1003 384 223 ALA N N 124.204 0.000 1 1004 385 224 ASP H H 8.341 0.000 1 1005 385 224 ASP C C 179.639 0.000 1 1006 385 224 ASP CA C 56.781 0.000 1 1007 385 224 ASP CB C 39.651 0.000 1 1008 385 224 ASP N N 122.372 0.000 1 1009 386 225 LEU H H 7.897 0.000 1 1010 386 225 LEU C C 178.338 0.000 1 1011 386 225 LEU CA C 57.034 0.056 1 1012 386 225 LEU CB C 40.943 0.000 1 1013 386 225 LEU N N 119.855 0.000 1 1014 387 226 ARG H H 7.361 0.000 1 1015 387 226 ARG C C 179.941 0.000 1 1016 387 226 ARG CA C 57.545 0.032 1 1017 387 226 ARG CB C 27.620 0.000 1 1018 387 226 ARG N N 118.192 0.000 1 1019 388 227 SER H H 7.247 0.000 1 1020 388 227 SER C C 177.681 0.000 1 1021 388 227 SER CA C 60.843 0.016 1 1022 388 227 SER CB C 61.743 0.000 1 1023 388 227 SER N N 114.732 0.000 1 1024 389 228 LEU H H 7.537 0.000 1 1025 389 228 LEU C C 178.022 0.000 1 1026 389 228 LEU CA C 57.512 0.000 1 1027 389 228 LEU CB C 40.814 0.000 1 1028 389 228 LEU N N 123.479 0.000 1 1029 390 229 ASN H H 8.331 0.000 1 1030 390 229 ASN C C 177.181 0.000 1 1031 390 229 ASN CA C 55.464 0.007 1 1032 390 229 ASN CB C 37.333 0.000 1 1033 390 229 ASN N N 119.230 0.000 1 1034 391 230 GLU H H 7.683 0.000 1 1035 391 230 GLU C C 179.061 0.000 1 1036 391 230 GLU CA C 59.286 0.000 1 1037 391 230 GLU CB C 28.567 0.000 1 1038 391 230 GLU N N 118.378 0.000 1 1039 392 231 GLU H H 7.763 0.000 1 1040 392 231 GLU C C 178.193 0.000 1 1041 392 231 GLU CA C 58.207 0.033 1 1042 392 231 GLU CB C 27.753 0.000 1 1043 392 231 GLU N N 119.863 0.000 1 1044 393 232 HIS H H 8.882 0.000 1 1045 393 232 HIS C C 176.550 0.000 1 1046 393 232 HIS CA C 62.368 0.008 1 1047 393 232 HIS CB C 29.561 0.000 1 1048 393 232 HIS N N 120.421 0.000 1 1049 394 233 SER H H 9.025 0.000 1 1050 394 233 SER C C 177.050 0.000 1 1051 394 233 SER CA C 61.478 0.024 1 1052 394 233 SER CB C 62.185 0.004 1 1053 394 233 SER N N 115.280 0.000 1 1054 395 234 LYS H H 7.598 0.000 1 1055 395 234 LYS C C 179.521 0.000 1 1056 395 234 LYS CA C 59.163 0.000 1 1057 395 234 LYS CB C 31.559 0.000 1 1058 395 234 LYS N N 121.628 0.000 1 1059 396 235 GLN H H 7.893 0.000 1 1060 396 235 GLN C C 178.851 0.000 1 1061 396 235 GLN CA C 58.855 0.000 1 1062 396 235 GLN CB C 23.453 0.000 1 1063 396 235 GLN N N 118.733 0.000 1 1064 397 236 TYR H H 9.633 0.000 1 1065 397 236 TYR C C 178.824 0.000 1 1066 397 236 TYR N N 123.268 0.000 1 1067 398 237 ARG H H 8.248 0.000 1 1068 398 237 ARG C C 178.101 0.000 1 1069 398 237 ARG CA C 59.098 0.028 1 1070 398 237 ARG CB C 28.357 0.000 1 1071 398 237 ARG N N 121.487 0.000 1 1072 399 238 SER H H 7.039 0.000 1 1073 399 238 SER C C 176.748 0.000 1 1074 399 238 SER CA C 60.735 0.000 1 1075 399 238 SER CB C 61.886 0.000 1 1076 399 238 SER N N 112.105 0.000 1 1077 400 239 LEU H H 7.784 0.000 1 1078 400 239 LEU C C 178.680 0.000 1 1079 400 239 LEU CA C 57.316 0.031 1 1080 400 239 LEU CB C 41.066 0.000 1 1081 400 239 LEU N N 122.247 0.000 1 1082 401 240 SER H H 7.985 0.000 1 1083 401 240 SER C C 174.329 0.000 1 1084 401 240 SER CA C 59.341 0.056 1 1085 401 240 SER CB C 62.280 0.000 1 1086 401 240 SER N N 112.064 0.000 1 1087 402 241 PHE H H 7.235 0.000 1 1088 402 241 PHE C C 176.169 0.000 1 1089 402 241 PHE CA C 58.593 0.016 1 1090 402 241 PHE CB C 38.572 0.008 1 1091 402 241 PHE N N 121.553 0.000 1 1092 403 242 GLN H H 7.133 0.000 1 1093 403 242 GLN CA C 52.214 0.000 1 1094 403 242 GLN CB C 27.050 0.000 1 1095 403 242 GLN N N 117.719 0.000 1 1096 404 243 PRO C C 178.285 0.000 1 1097 404 243 PRO CA C 64.669 0.000 1 1098 404 243 PRO CB C 30.958 0.000 1 1099 405 244 GLU H H 9.337 0.000 1 1100 405 244 GLU C C 177.589 0.000 1 1101 405 244 GLU CA C 58.135 0.000 1 1102 405 244 GLU CB C 27.444 0.000 1 1103 405 244 GLU N N 116.597 0.000 1 1104 406 245 ASN H H 7.664 0.000 1 1105 406 245 ASN C C 176.261 0.000 1 1106 406 245 ASN CA C 53.543 0.000 1 1107 406 245 ASN CB C 37.063 0.000 1 1108 406 245 ASN N N 116.444 0.000 1 1109 407 246 SER H H 8.053 0.000 1 1110 407 246 SER C C 177.116 0.000 1 1111 407 246 SER CA C 61.894 0.000 1 1112 407 246 SER CB C 68.903 0.000 1 1113 407 246 SER N N 117.332 0.000 1 1114 408 247 MET H H 7.798 0.000 1 1115 408 247 MET C C 176.971 0.000 1 1116 408 247 MET CA C 56.577 0.000 1 1117 408 247 MET CB C 31.340 0.000 1 1118 408 247 MET N N 116.987 0.000 1 1119 409 248 LYS H H 7.377 0.000 1 1120 409 248 LYS C C 175.736 0.000 1 1121 409 248 LYS CA C 56.309 0.000 1 1122 409 248 LYS CB C 32.286 0.002 1 1123 409 248 LYS N N 117.489 0.000 1 1124 410 249 LEU H H 6.940 0.000 1 1125 410 249 LEU C C 175.013 0.000 1 1126 410 249 LEU CA C 52.803 0.010 1 1127 410 249 LEU CB C 39.862 0.000 1 1128 410 249 LEU N N 115.690 0.000 1 1129 411 250 THR H H 6.424 0.000 1 1130 411 250 THR CA C 58.117 0.000 1 1131 411 250 THR N N 106.695 0.000 1 1132 412 251 PRO C C 178.811 0.000 1 1133 412 251 PRO CA C 64.978 0.000 1 1134 412 251 PRO CB C 30.458 0.000 1 1135 413 252 LEU H H 7.982 0.000 1 1136 413 252 LEU C C 178.075 0.000 1 1137 413 252 LEU CA C 57.209 0.046 1 1138 413 252 LEU CB C 40.291 0.000 1 1139 413 252 LEU N N 118.442 0.000 1 1140 414 253 VAL H H 7.414 0.000 1 1141 414 253 VAL C C 176.813 0.000 1 1142 414 253 VAL CA C 66.485 0.000 1 1143 414 253 VAL CB C 30.589 0.000 1 1144 414 253 VAL N N 119.404 0.000 1 1145 415 254 LEU H H 7.918 0.000 1 1146 415 254 LEU C C 180.375 0.000 1 1147 415 254 LEU CA C 56.870 0.016 1 1148 415 254 LEU CB C 40.864 0.000 1 1149 415 254 LEU N N 117.737 0.000 1 1150 416 255 GLU H H 7.826 0.000 1 1151 416 255 GLU C C 178.338 0.000 1 1152 416 255 GLU CA C 58.501 0.000 1 1153 416 255 GLU CB C 28.534 0.000 1 1154 416 255 GLU N N 118.695 0.000 1 1155 417 256 VAL H H 8.059 0.000 1 1156 417 256 VAL C C 176.550 0.000 1 1157 417 256 VAL CA C 65.943 0.013 1 1158 417 256 VAL CB C 30.745 0.000 1 1159 417 256 VAL N N 117.944 0.000 1 1160 418 257 PHE H H 8.091 0.000 1 1161 418 257 PHE C C 176.419 0.000 1 1162 418 257 PHE CA C 56.647 0.007 1 1163 418 257 PHE CB C 36.166 0.000 1 1164 418 257 PHE N N 115.148 0.000 1 1165 419 258 GLY H H 7.384 0.000 1 1166 419 258 GLY C C 173.343 0.000 1 1167 419 258 GLY CA C 45.210 0.016 1 1168 419 258 GLY N N 107.819 0.000 1 1169 420 259 ASN H H 8.340 0.000 1 1170 420 259 ASN C C 174.658 0.000 1 1171 420 259 ASN CA C 52.410 0.015 1 1172 420 259 ASN CB C 39.051 0.035 1 1173 420 259 ASN N N 119.280 0.000 1 1174 421 260 GLU H H 8.518 0.000 1 1175 421 260 GLU C C 176.182 0.000 1 1176 421 260 GLU CA C 56.086 0.031 1 1177 421 260 GLU CB C 29.182 0.050 1 1178 421 260 GLU N N 121.886 0.000 1 1179 422 261 ILE H H 8.166 0.000 1 1180 422 261 ILE C C 175.433 0.000 1 1181 422 261 ILE CA C 60.624 0.015 1 1182 422 261 ILE CB C 37.688 0.000 1 1183 422 261 ILE N N 122.262 0.000 1 1184 423 262 SER H H 7.867 0.000 1 1185 423 262 SER CA C 59.409 0.000 1 1186 423 262 SER CB C 64.048 0.000 1 1187 423 262 SER N N 125.595 0.000 1 stop_ save_