data_27122 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27122 _Entry.Title ; Sequence Specific Backbone Assignment of the catalytic domain of HePTP (residues 44-339) in presence of vanadate (inhibitor) at pH 7.8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-02 _Entry.Accession_date 2017-06-02 _Entry.Last_release_date 2017-06-05 _Entry.Original_release_date 2017-06-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'Luciana Elena' 'de Souza Fraga Machado' . . . . 27122 2 Rebecca Page . . . . 27122 3 Wolfgang Peti . . . . 27122 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Arizona' . 27122 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27122 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 315 27122 '15N chemical shifts' 179 27122 '1H chemical shifts' 179 27122 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-05-17 2017-06-02 update BMRB 'update entry citation' 27122 1 . . 2017-09-14 2017-06-02 original author 'original release' 27122 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15680 '34kDa catalytic domain of human PTPN7' 27122 BMRB 27121 'catalytic domain of HePTP (residues 44-339) at pH 7.8' 27122 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27122 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28856606 _Citation.Full_citation . _Citation.Title ; 1H, 15N and 13C sequence specific backbone assignment of the vanadate inhibited hematopoietic tyrosine phosphatase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5 _Citation.Page_last 9 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Luciana Elena' 'de Souza Fraga Machado' . . . . 27122 1 2 Rebecca Page . . . . 27122 1 3 Wolfgang Peti . . . . 27122 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27122 _Assembly.ID 1 _Assembly.Name 'Hematopoietic Protein Tyrosine Phosphatase (PTPN7, HePTP)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PTP domain' 1 $Hematopoietic_Protein_Tyrosine_Phosphatase_(PTPN7_HePTP) A . yes native no no . . . 27122 1 2 'VANADATE ION' 2 $entity_VO4 B . no native no no . . . 27122 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 15680 . . 'solution NMR' . . . 27122 1 yes BMRB 27121 . . 'solution NMR' . . . 27122 1 yes PDB 1ZC0 . . X-ray . . . 27122 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Hematopoietic_Protein_Tyrosine_Phosphatase_(PTPN7_HePTP) _Entity.Sf_category entity _Entity.Sf_framecode Hematopoietic_Protein_Tyrosine_Phosphatase_(PTPN7_HePTP) _Entity.Entry_ID 27122 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Hematopoietic_Protein_Tyrosine_Phosphatase_(PTPN7_HePTP) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GHMNTPREVTLHFLRTAGHP LTRWALQRQPPSPKQLEEEF LKIPSNFVSPEDLDIPGHAS KDRYKTILPNPQSRVCLGRA QSQEDGDYINANYIRGYDGK EKVYIATQGPMPNTVSDFWE MVWQEEVSLIVMLTQLREGK EKCVHYWPTEEETYGPFQIR IQDMKECPEYTVRQLTIQYQ EERRSVKHILFSAWPDHQTP ESAGPLLRLVAEVEESPETA AHPGPIVVHCSAGIGRTGCF IATRIGCQQLKARGEVDILG IVCQLRLDRGGMIQTAEQYQ FLHHTLALYAGQLPEEPSP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residues 44-339' _Entity.Polymer_author_seq_details 'GHM are TEV cleavage and cloning artifacts' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 299 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'catalytic domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 41 GLY . 27122 1 2 42 HIS . 27122 1 3 43 MET . 27122 1 4 44 ASN . 27122 1 5 45 THR . 27122 1 6 46 PRO . 27122 1 7 47 ARG . 27122 1 8 48 GLU . 27122 1 9 49 VAL . 27122 1 10 50 THR . 27122 1 11 51 LEU . 27122 1 12 52 HIS . 27122 1 13 53 PHE . 27122 1 14 54 LEU . 27122 1 15 55 ARG . 27122 1 16 56 THR . 27122 1 17 57 ALA . 27122 1 18 58 GLY . 27122 1 19 59 HIS . 27122 1 20 60 PRO . 27122 1 21 61 LEU . 27122 1 22 62 THR . 27122 1 23 63 ARG . 27122 1 24 64 TRP . 27122 1 25 65 ALA . 27122 1 26 66 LEU . 27122 1 27 67 GLN . 27122 1 28 68 ARG . 27122 1 29 69 GLN . 27122 1 30 70 PRO . 27122 1 31 71 PRO . 27122 1 32 72 SER . 27122 1 33 73 PRO . 27122 1 34 74 LYS . 27122 1 35 75 GLN . 27122 1 36 76 LEU . 27122 1 37 77 GLU . 27122 1 38 78 GLU . 27122 1 39 79 GLU . 27122 1 40 80 PHE . 27122 1 41 81 LEU . 27122 1 42 82 LYS . 27122 1 43 83 ILE . 27122 1 44 84 PRO . 27122 1 45 85 SER . 27122 1 46 86 ASN . 27122 1 47 87 PHE . 27122 1 48 88 VAL . 27122 1 49 89 SER . 27122 1 50 90 PRO . 27122 1 51 91 GLU . 27122 1 52 92 ASP . 27122 1 53 93 LEU . 27122 1 54 94 ASP . 27122 1 55 95 ILE . 27122 1 56 96 PRO . 27122 1 57 97 GLY . 27122 1 58 98 HIS . 27122 1 59 99 ALA . 27122 1 60 100 SER . 27122 1 61 101 LYS . 27122 1 62 102 ASP . 27122 1 63 103 ARG . 27122 1 64 104 TYR . 27122 1 65 105 LYS . 27122 1 66 106 THR . 27122 1 67 107 ILE . 27122 1 68 108 LEU . 27122 1 69 109 PRO . 27122 1 70 110 ASN . 27122 1 71 111 PRO . 27122 1 72 112 GLN . 27122 1 73 113 SER . 27122 1 74 114 ARG . 27122 1 75 115 VAL . 27122 1 76 116 CYS . 27122 1 77 117 LEU . 27122 1 78 118 GLY . 27122 1 79 119 ARG . 27122 1 80 120 ALA . 27122 1 81 121 GLN . 27122 1 82 122 SER . 27122 1 83 123 GLN . 27122 1 84 124 GLU . 27122 1 85 125 ASP . 27122 1 86 126 GLY . 27122 1 87 127 ASP . 27122 1 88 128 TYR . 27122 1 89 129 ILE . 27122 1 90 130 ASN . 27122 1 91 131 ALA . 27122 1 92 132 ASN . 27122 1 93 133 TYR . 27122 1 94 134 ILE . 27122 1 95 135 ARG . 27122 1 96 136 GLY . 27122 1 97 137 TYR . 27122 1 98 138 ASP . 27122 1 99 139 GLY . 27122 1 100 140 LYS . 27122 1 101 141 GLU . 27122 1 102 142 LYS . 27122 1 103 143 VAL . 27122 1 104 144 TYR . 27122 1 105 145 ILE . 27122 1 106 146 ALA . 27122 1 107 147 THR . 27122 1 108 148 GLN . 27122 1 109 149 GLY . 27122 1 110 150 PRO . 27122 1 111 151 MET . 27122 1 112 152 PRO . 27122 1 113 153 ASN . 27122 1 114 154 THR . 27122 1 115 155 VAL . 27122 1 116 156 SER . 27122 1 117 157 ASP . 27122 1 118 158 PHE . 27122 1 119 159 TRP . 27122 1 120 160 GLU . 27122 1 121 161 MET . 27122 1 122 162 VAL . 27122 1 123 163 TRP . 27122 1 124 164 GLN . 27122 1 125 165 GLU . 27122 1 126 166 GLU . 27122 1 127 167 VAL . 27122 1 128 168 SER . 27122 1 129 169 LEU . 27122 1 130 170 ILE . 27122 1 131 171 VAL . 27122 1 132 172 MET . 27122 1 133 173 LEU . 27122 1 134 174 THR . 27122 1 135 175 GLN . 27122 1 136 176 LEU . 27122 1 137 177 ARG . 27122 1 138 178 GLU . 27122 1 139 179 GLY . 27122 1 140 180 LYS . 27122 1 141 181 GLU . 27122 1 142 182 LYS . 27122 1 143 183 CYS . 27122 1 144 184 VAL . 27122 1 145 185 HIS . 27122 1 146 186 TYR . 27122 1 147 187 TRP . 27122 1 148 188 PRO . 27122 1 149 189 THR . 27122 1 150 190 GLU . 27122 1 151 191 GLU . 27122 1 152 192 GLU . 27122 1 153 193 THR . 27122 1 154 194 TYR . 27122 1 155 195 GLY . 27122 1 156 196 PRO . 27122 1 157 197 PHE . 27122 1 158 198 GLN . 27122 1 159 199 ILE . 27122 1 160 200 ARG . 27122 1 161 201 ILE . 27122 1 162 202 GLN . 27122 1 163 203 ASP . 27122 1 164 204 MET . 27122 1 165 205 LYS . 27122 1 166 206 GLU . 27122 1 167 207 CYS . 27122 1 168 208 PRO . 27122 1 169 209 GLU . 27122 1 170 210 TYR . 27122 1 171 211 THR . 27122 1 172 212 VAL . 27122 1 173 213 ARG . 27122 1 174 214 GLN . 27122 1 175 215 LEU . 27122 1 176 216 THR . 27122 1 177 217 ILE . 27122 1 178 218 GLN . 27122 1 179 219 TYR . 27122 1 180 220 GLN . 27122 1 181 221 GLU . 27122 1 182 222 GLU . 27122 1 183 223 ARG . 27122 1 184 224 ARG . 27122 1 185 225 SER . 27122 1 186 226 VAL . 27122 1 187 227 LYS . 27122 1 188 228 HIS . 27122 1 189 229 ILE . 27122 1 190 230 LEU . 27122 1 191 231 PHE . 27122 1 192 232 SER . 27122 1 193 233 ALA . 27122 1 194 234 TRP . 27122 1 195 235 PRO . 27122 1 196 236 ASP . 27122 1 197 237 HIS . 27122 1 198 238 GLN . 27122 1 199 239 THR . 27122 1 200 240 PRO . 27122 1 201 241 GLU . 27122 1 202 242 SER . 27122 1 203 243 ALA . 27122 1 204 244 GLY . 27122 1 205 245 PRO . 27122 1 206 246 LEU . 27122 1 207 247 LEU . 27122 1 208 248 ARG . 27122 1 209 249 LEU . 27122 1 210 250 VAL . 27122 1 211 251 ALA . 27122 1 212 252 GLU . 27122 1 213 253 VAL . 27122 1 214 254 GLU . 27122 1 215 255 GLU . 27122 1 216 256 SER . 27122 1 217 257 PRO . 27122 1 218 258 GLU . 27122 1 219 259 THR . 27122 1 220 260 ALA . 27122 1 221 261 ALA . 27122 1 222 262 HIS . 27122 1 223 263 PRO . 27122 1 224 264 GLY . 27122 1 225 265 PRO . 27122 1 226 266 ILE . 27122 1 227 267 VAL . 27122 1 228 268 VAL . 27122 1 229 269 HIS . 27122 1 230 270 CYS . 27122 1 231 271 SER . 27122 1 232 272 ALA . 27122 1 233 273 GLY . 27122 1 234 274 ILE . 27122 1 235 275 GLY . 27122 1 236 276 ARG . 27122 1 237 277 THR . 27122 1 238 278 GLY . 27122 1 239 279 CYS . 27122 1 240 280 PHE . 27122 1 241 281 ILE . 27122 1 242 282 ALA . 27122 1 243 283 THR . 27122 1 244 284 ARG . 27122 1 245 285 ILE . 27122 1 246 286 GLY . 27122 1 247 287 CYS . 27122 1 248 288 GLN . 27122 1 249 289 GLN . 27122 1 250 290 LEU . 27122 1 251 291 LYS . 27122 1 252 292 ALA . 27122 1 253 293 ARG . 27122 1 254 294 GLY . 27122 1 255 295 GLU . 27122 1 256 296 VAL . 27122 1 257 297 ASP . 27122 1 258 298 ILE . 27122 1 259 299 LEU . 27122 1 260 300 GLY . 27122 1 261 301 ILE . 27122 1 262 302 VAL . 27122 1 263 303 CYS . 27122 1 264 304 GLN . 27122 1 265 305 LEU . 27122 1 266 306 ARG . 27122 1 267 307 LEU . 27122 1 268 308 ASP . 27122 1 269 309 ARG . 27122 1 270 310 GLY . 27122 1 271 311 GLY . 27122 1 272 312 MET . 27122 1 273 313 ILE . 27122 1 274 314 GLN . 27122 1 275 315 THR . 27122 1 276 316 ALA . 27122 1 277 317 GLU . 27122 1 278 318 GLN . 27122 1 279 319 TYR . 27122 1 280 320 GLN . 27122 1 281 321 PHE . 27122 1 282 322 LEU . 27122 1 283 323 HIS . 27122 1 284 324 HIS . 27122 1 285 325 THR . 27122 1 286 326 LEU . 27122 1 287 327 ALA . 27122 1 288 328 LEU . 27122 1 289 329 TYR . 27122 1 290 330 ALA . 27122 1 291 331 GLY . 27122 1 292 332 GLN . 27122 1 293 333 LEU . 27122 1 294 334 PRO . 27122 1 295 335 GLU . 27122 1 296 336 GLU . 27122 1 297 337 PRO . 27122 1 298 338 SER . 27122 1 299 339 PRO . 27122 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27122 1 . HIS 2 2 27122 1 . MET 3 3 27122 1 . ASN 4 4 27122 1 . THR 5 5 27122 1 . PRO 6 6 27122 1 . ARG 7 7 27122 1 . GLU 8 8 27122 1 . VAL 9 9 27122 1 . THR 10 10 27122 1 . LEU 11 11 27122 1 . HIS 12 12 27122 1 . PHE 13 13 27122 1 . LEU 14 14 27122 1 . ARG 15 15 27122 1 . THR 16 16 27122 1 . ALA 17 17 27122 1 . GLY 18 18 27122 1 . HIS 19 19 27122 1 . PRO 20 20 27122 1 . LEU 21 21 27122 1 . THR 22 22 27122 1 . ARG 23 23 27122 1 . TRP 24 24 27122 1 . ALA 25 25 27122 1 . LEU 26 26 27122 1 . GLN 27 27 27122 1 . ARG 28 28 27122 1 . GLN 29 29 27122 1 . PRO 30 30 27122 1 . PRO 31 31 27122 1 . SER 32 32 27122 1 . PRO 33 33 27122 1 . LYS 34 34 27122 1 . GLN 35 35 27122 1 . LEU 36 36 27122 1 . GLU 37 37 27122 1 . GLU 38 38 27122 1 . GLU 39 39 27122 1 . PHE 40 40 27122 1 . LEU 41 41 27122 1 . LYS 42 42 27122 1 . ILE 43 43 27122 1 . PRO 44 44 27122 1 . SER 45 45 27122 1 . ASN 46 46 27122 1 . PHE 47 47 27122 1 . VAL 48 48 27122 1 . SER 49 49 27122 1 . PRO 50 50 27122 1 . GLU 51 51 27122 1 . ASP 52 52 27122 1 . LEU 53 53 27122 1 . ASP 54 54 27122 1 . ILE 55 55 27122 1 . PRO 56 56 27122 1 . GLY 57 57 27122 1 . HIS 58 58 27122 1 . ALA 59 59 27122 1 . SER 60 60 27122 1 . LYS 61 61 27122 1 . ASP 62 62 27122 1 . ARG 63 63 27122 1 . TYR 64 64 27122 1 . LYS 65 65 27122 1 . THR 66 66 27122 1 . ILE 67 67 27122 1 . LEU 68 68 27122 1 . PRO 69 69 27122 1 . ASN 70 70 27122 1 . PRO 71 71 27122 1 . GLN 72 72 27122 1 . SER 73 73 27122 1 . ARG 74 74 27122 1 . VAL 75 75 27122 1 . CYS 76 76 27122 1 . LEU 77 77 27122 1 . GLY 78 78 27122 1 . ARG 79 79 27122 1 . ALA 80 80 27122 1 . GLN 81 81 27122 1 . SER 82 82 27122 1 . GLN 83 83 27122 1 . GLU 84 84 27122 1 . ASP 85 85 27122 1 . GLY 86 86 27122 1 . ASP 87 87 27122 1 . TYR 88 88 27122 1 . ILE 89 89 27122 1 . ASN 90 90 27122 1 . ALA 91 91 27122 1 . ASN 92 92 27122 1 . TYR 93 93 27122 1 . ILE 94 94 27122 1 . ARG 95 95 27122 1 . GLY 96 96 27122 1 . TYR 97 97 27122 1 . ASP 98 98 27122 1 . GLY 99 99 27122 1 . LYS 100 100 27122 1 . GLU 101 101 27122 1 . LYS 102 102 27122 1 . VAL 103 103 27122 1 . TYR 104 104 27122 1 . ILE 105 105 27122 1 . ALA 106 106 27122 1 . THR 107 107 27122 1 . GLN 108 108 27122 1 . GLY 109 109 27122 1 . PRO 110 110 27122 1 . MET 111 111 27122 1 . PRO 112 112 27122 1 . ASN 113 113 27122 1 . THR 114 114 27122 1 . VAL 115 115 27122 1 . SER 116 116 27122 1 . ASP 117 117 27122 1 . PHE 118 118 27122 1 . TRP 119 119 27122 1 . GLU 120 120 27122 1 . MET 121 121 27122 1 . VAL 122 122 27122 1 . TRP 123 123 27122 1 . GLN 124 124 27122 1 . GLU 125 125 27122 1 . GLU 126 126 27122 1 . VAL 127 127 27122 1 . SER 128 128 27122 1 . LEU 129 129 27122 1 . ILE 130 130 27122 1 . VAL 131 131 27122 1 . MET 132 132 27122 1 . LEU 133 133 27122 1 . THR 134 134 27122 1 . GLN 135 135 27122 1 . LEU 136 136 27122 1 . ARG 137 137 27122 1 . GLU 138 138 27122 1 . GLY 139 139 27122 1 . LYS 140 140 27122 1 . GLU 141 141 27122 1 . LYS 142 142 27122 1 . CYS 143 143 27122 1 . VAL 144 144 27122 1 . HIS 145 145 27122 1 . TYR 146 146 27122 1 . TRP 147 147 27122 1 . PRO 148 148 27122 1 . THR 149 149 27122 1 . GLU 150 150 27122 1 . GLU 151 151 27122 1 . GLU 152 152 27122 1 . THR 153 153 27122 1 . TYR 154 154 27122 1 . GLY 155 155 27122 1 . PRO 156 156 27122 1 . PHE 157 157 27122 1 . GLN 158 158 27122 1 . ILE 159 159 27122 1 . ARG 160 160 27122 1 . ILE 161 161 27122 1 . GLN 162 162 27122 1 . ASP 163 163 27122 1 . MET 164 164 27122 1 . LYS 165 165 27122 1 . GLU 166 166 27122 1 . CYS 167 167 27122 1 . PRO 168 168 27122 1 . GLU 169 169 27122 1 . TYR 170 170 27122 1 . THR 171 171 27122 1 . VAL 172 172 27122 1 . ARG 173 173 27122 1 . GLN 174 174 27122 1 . LEU 175 175 27122 1 . THR 176 176 27122 1 . ILE 177 177 27122 1 . GLN 178 178 27122 1 . TYR 179 179 27122 1 . GLN 180 180 27122 1 . GLU 181 181 27122 1 . GLU 182 182 27122 1 . ARG 183 183 27122 1 . ARG 184 184 27122 1 . SER 185 185 27122 1 . VAL 186 186 27122 1 . LYS 187 187 27122 1 . HIS 188 188 27122 1 . ILE 189 189 27122 1 . LEU 190 190 27122 1 . PHE 191 191 27122 1 . SER 192 192 27122 1 . ALA 193 193 27122 1 . TRP 194 194 27122 1 . PRO 195 195 27122 1 . ASP 196 196 27122 1 . HIS 197 197 27122 1 . GLN 198 198 27122 1 . THR 199 199 27122 1 . PRO 200 200 27122 1 . GLU 201 201 27122 1 . SER 202 202 27122 1 . ALA 203 203 27122 1 . GLY 204 204 27122 1 . PRO 205 205 27122 1 . LEU 206 206 27122 1 . LEU 207 207 27122 1 . ARG 208 208 27122 1 . LEU 209 209 27122 1 . VAL 210 210 27122 1 . ALA 211 211 27122 1 . GLU 212 212 27122 1 . VAL 213 213 27122 1 . GLU 214 214 27122 1 . GLU 215 215 27122 1 . SER 216 216 27122 1 . PRO 217 217 27122 1 . GLU 218 218 27122 1 . THR 219 219 27122 1 . ALA 220 220 27122 1 . ALA 221 221 27122 1 . HIS 222 222 27122 1 . PRO 223 223 27122 1 . GLY 224 224 27122 1 . PRO 225 225 27122 1 . ILE 226 226 27122 1 . VAL 227 227 27122 1 . VAL 228 228 27122 1 . HIS 229 229 27122 1 . CYS 230 230 27122 1 . SER 231 231 27122 1 . ALA 232 232 27122 1 . GLY 233 233 27122 1 . ILE 234 234 27122 1 . GLY 235 235 27122 1 . ARG 236 236 27122 1 . THR 237 237 27122 1 . GLY 238 238 27122 1 . CYS 239 239 27122 1 . PHE 240 240 27122 1 . ILE 241 241 27122 1 . ALA 242 242 27122 1 . THR 243 243 27122 1 . ARG 244 244 27122 1 . ILE 245 245 27122 1 . GLY 246 246 27122 1 . CYS 247 247 27122 1 . GLN 248 248 27122 1 . GLN 249 249 27122 1 . LEU 250 250 27122 1 . LYS 251 251 27122 1 . ALA 252 252 27122 1 . ARG 253 253 27122 1 . GLY 254 254 27122 1 . GLU 255 255 27122 1 . VAL 256 256 27122 1 . ASP 257 257 27122 1 . ILE 258 258 27122 1 . LEU 259 259 27122 1 . GLY 260 260 27122 1 . ILE 261 261 27122 1 . VAL 262 262 27122 1 . CYS 263 263 27122 1 . GLN 264 264 27122 1 . LEU 265 265 27122 1 . ARG 266 266 27122 1 . LEU 267 267 27122 1 . ASP 268 268 27122 1 . ARG 269 269 27122 1 . GLY 270 270 27122 1 . GLY 271 271 27122 1 . MET 272 272 27122 1 . ILE 273 273 27122 1 . GLN 274 274 27122 1 . THR 275 275 27122 1 . ALA 276 276 27122 1 . GLU 277 277 27122 1 . GLN 278 278 27122 1 . TYR 279 279 27122 1 . GLN 280 280 27122 1 . PHE 281 281 27122 1 . LEU 282 282 27122 1 . HIS 283 283 27122 1 . HIS 284 284 27122 1 . THR 285 285 27122 1 . LEU 286 286 27122 1 . ALA 287 287 27122 1 . LEU 288 288 27122 1 . TYR 289 289 27122 1 . ALA 290 290 27122 1 . GLY 291 291 27122 1 . GLN 292 292 27122 1 . LEU 293 293 27122 1 . PRO 294 294 27122 1 . GLU 295 295 27122 1 . GLU 296 296 27122 1 . PRO 297 297 27122 1 . SER 298 298 27122 1 . PRO 299 299 27122 1 stop_ save_ save_entity_VO4 _Entity.Sf_category entity _Entity.Sf_framecode entity_VO4 _Entity.Entry_ID 27122 _Entity.ID 2 _Entity.BMRB_code VO4 _Entity.Name entity_VO4 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID VO4 _Entity.Nonpolymer_comp_label $chem_comp_VO4 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 114.939 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'VANADATE ION' BMRB 27122 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'VANADATE ION' BMRB 27122 2 VO4 'Three letter code' 27122 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 VO4 $chem_comp_VO4 27122 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27122 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Hematopoietic_Protein_Tyrosine_Phosphatase_(PTPN7_HePTP) . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27122 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27122 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Hematopoietic_Protein_Tyrosine_Phosphatase_(PTPN7_HePTP) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pRP1B . . . 27122 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_VO4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_VO4 _Chem_comp.Entry_ID 27122 _Chem_comp.ID VO4 _Chem_comp.Provenance PDB _Chem_comp.Name 'VANADATE ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code VO4 _Chem_comp.PDB_code VO4 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code VO4 _Chem_comp.Number_atoms_all 5 _Chem_comp.Number_atoms_nh 5 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/4O.V/q;3*-1; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge -3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'O4 V' _Chem_comp.Formula_weight 114.939 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3RNT _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/4O.V/q;3*-1; InChI InChI 1.03 27122 VO4 LSGOVYNHVSXFFJ-UHFFFAOYSA-N InChIKey InChI 1.03 27122 VO4 [O-][V](=O)([O-])[O-] SMILES 'OpenEye OEToolkits' 1.5.0 27122 VO4 [O-][V](=O)([O-])[O-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27122 VO4 [O-][V]([O-])([O-])=O SMILES ACDLabs 10.04 27122 VO4 [O-][V]([O-])([O-])=O SMILES CACTVS 3.341 27122 VO4 [O-][V]([O-])([O-])=O SMILES_CANONICAL CACTVS 3.341 27122 VO4 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID trioxido(oxo)vanadium 'SYSTEMATIC NAME' ACDLabs 10.04 27122 VO4 trioxido-oxo-vanadium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27122 VO4 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID V V V V . V . . N 0 . . . 1 no no . . . . 19.689 . 13.619 . 1.453 . 0.000 0.000 0.000 1 . 27122 VO4 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 20.427 . 13.467 . -0.104 . 0.000 -1.450 -1.025 2 . 27122 VO4 O2 O2 O2 O2 . O . . N -1 . . . 1 no no . . . . 18.661 . 12.468 . 2.157 . 0.000 1.450 -1.025 3 . 27122 VO4 O3 O3 O3 O3 . O . . N -1 . . . 1 no no . . . . 21.002 . 14.443 . 2.094 . -1.450 0.000 1.025 4 . 27122 VO4 O4 O4 O4 O4 . O . . N -1 . . . 1 no no . . . . 18.348 . 14.639 . 1.032 . 1.450 0.000 1.025 5 . 27122 VO4 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB V O1 no N 1 . 27122 VO4 2 . SING V O2 no N 2 . 27122 VO4 3 . SING V O3 no N 3 . 27122 VO4 4 . SING V O4 no N 4 . 27122 VO4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27122 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PTP domain' '[U-13C; U-15N]' . . 1 $Hematopoietic_Protein_Tyrosine_Phosphatase_(PTPN7_HePTP) . . 520 . . uM . . . . 27122 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 27122 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27122 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 27122 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27122 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 27122 1 pH 7.8 . pH 27122 1 pressure 1 . atm 27122 1 temperature 298 . K 27122 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27122 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27122 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27122 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27122 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27122 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27122 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 . . . 27122 1 2 spectrometer_2 Bruker Avance . 500 . . . 27122 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27122 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27122 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27122 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27122 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27122 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27122 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27122 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27122 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27122 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 27122 1 2 '3D HNCA' . . . 27122 1 3 '3D HN(CO)CA' . . . 27122 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 8 8 GLU H H 1 8.197 0.000 . . . . . . . 48 GLU H . 27122 1 2 . 1 1 8 8 GLU CA C 13 55.106 0.000 . . . . . . . 48 GLU CA . 27122 1 3 . 1 1 8 8 GLU CB C 13 25.587 0.000 . . . . . . . 48 GLU CB . 27122 1 4 . 1 1 8 8 GLU N N 15 118.967 0.000 . . . . . . . 48 GLU N . 27122 1 5 . 1 1 9 9 VAL H H 1 7.688 0.000 . . . . . . . 49 VAL H . 27122 1 6 . 1 1 9 9 VAL CA C 13 62.796 0.000 . . . . . . . 49 VAL CA . 27122 1 7 . 1 1 9 9 VAL CB C 13 28.074 0.000 . . . . . . . 49 VAL CB . 27122 1 8 . 1 1 9 9 VAL N N 15 120.792 0.000 . . . . . . . 49 VAL N . 27122 1 9 . 1 1 11 11 LEU H H 1 8.067 0.000 . . . . . . . 51 LEU H . 27122 1 10 . 1 1 11 11 LEU CA C 13 54.779 0.000 . . . . . . . 51 LEU CA . 27122 1 11 . 1 1 11 11 LEU CB C 13 37.385 0.000 . . . . . . . 51 LEU CB . 27122 1 12 . 1 1 11 11 LEU N N 15 120.631 0.000 . . . . . . . 51 LEU N . 27122 1 13 . 1 1 12 12 HIS H H 1 7.894 0.000 . . . . . . . 52 HIS H . 27122 1 14 . 1 1 12 12 HIS CA C 13 57.341 0.000 . . . . . . . 52 HIS CA . 27122 1 15 . 1 1 12 12 HIS N N 15 118.042 0.000 . . . . . . . 52 HIS N . 27122 1 16 . 1 1 13 13 PHE H H 1 7.911 0.000 . . . . . . . 53 PHE H . 27122 1 17 . 1 1 13 13 PHE CA C 13 58.595 0.000 . . . . . . . 53 PHE CA . 27122 1 18 . 1 1 13 13 PHE N N 15 120.831 0.000 . . . . . . . 53 PHE N . 27122 1 19 . 1 1 14 14 LEU H H 1 8.024 0.000 . . . . . . . 54 LEU H . 27122 1 20 . 1 1 14 14 LEU CA C 13 54.377 0.000 . . . . . . . 54 LEU CA . 27122 1 21 . 1 1 14 14 LEU CB C 13 37.515 0.000 . . . . . . . 54 LEU CB . 27122 1 22 . 1 1 14 14 LEU N N 15 117.178 0.000 . . . . . . . 54 LEU N . 27122 1 23 . 1 1 15 15 ARG H H 1 7.943 0.000 . . . . . . . 55 ARG H . 27122 1 24 . 1 1 15 15 ARG CA C 13 54.970 0.000 . . . . . . . 55 ARG CA . 27122 1 25 . 1 1 15 15 ARG CB C 13 27.687 0.000 . . . . . . . 55 ARG CB . 27122 1 26 . 1 1 15 15 ARG N N 15 113.556 0.000 . . . . . . . 55 ARG N . 27122 1 27 . 1 1 16 16 THR H H 1 7.132 0.000 . . . . . . . 56 THR H . 27122 1 28 . 1 1 16 16 THR CA C 13 58.823 0.000 . . . . . . . 56 THR CA . 27122 1 29 . 1 1 16 16 THR CB C 13 68.266 0.000 . . . . . . . 56 THR CB . 27122 1 30 . 1 1 16 16 THR N N 15 106.867 0.000 . . . . . . . 56 THR N . 27122 1 31 . 1 1 17 17 ALA H H 1 7.804 0.000 . . . . . . . 57 ALA H . 27122 1 32 . 1 1 17 17 ALA CA C 13 49.935 0.000 . . . . . . . 57 ALA CA . 27122 1 33 . 1 1 17 17 ALA CB C 13 15.584 0.000 . . . . . . . 57 ALA CB . 27122 1 34 . 1 1 17 17 ALA N N 15 127.517 0.000 . . . . . . . 57 ALA N . 27122 1 35 . 1 1 18 18 GLY H H 1 7.701 0.000 . . . . . . . 58 GLY H . 27122 1 36 . 1 1 18 18 GLY CA C 13 43.455 0.000 . . . . . . . 58 GLY CA . 27122 1 37 . 1 1 18 18 GLY N N 15 105.920 0.000 . . . . . . . 58 GLY N . 27122 1 38 . 1 1 19 19 HIS H H 1 10.184 0.000 . . . . . . . 59 HIS H . 27122 1 39 . 1 1 19 19 HIS CA C 13 50.341 0.000 . . . . . . . 59 HIS CA . 27122 1 40 . 1 1 19 19 HIS CB C 13 26.070 0.000 . . . . . . . 59 HIS CB . 27122 1 41 . 1 1 19 19 HIS N N 15 122.800 0.000 . . . . . . . 59 HIS N . 27122 1 42 . 1 1 21 21 LEU H H 1 8.989 0.000 . . . . . . . 61 LEU H . 27122 1 43 . 1 1 21 21 LEU CA C 13 50.090 0.000 . . . . . . . 61 LEU CA . 27122 1 44 . 1 1 21 21 LEU CB C 13 40.957 0.000 . . . . . . . 61 LEU CB . 27122 1 45 . 1 1 21 21 LEU N N 15 125.655 0.000 . . . . . . . 61 LEU N . 27122 1 46 . 1 1 22 22 THR H H 1 8.037 0.000 . . . . . . . 62 THR H . 27122 1 47 . 1 1 22 22 THR CA C 13 58.270 0.000 . . . . . . . 62 THR CA . 27122 1 48 . 1 1 22 22 THR CB C 13 68.034 0.000 . . . . . . . 62 THR CB . 27122 1 49 . 1 1 22 22 THR N N 15 112.258 0.000 . . . . . . . 62 THR N . 27122 1 50 . 1 1 23 23 ARG H H 1 7.837 0.000 . . . . . . . 63 ARG H . 27122 1 51 . 1 1 23 23 ARG CA C 13 56.748 0.000 . . . . . . . 63 ARG CA . 27122 1 52 . 1 1 23 23 ARG CB C 13 26.005 0.000 . . . . . . . 63 ARG CB . 27122 1 53 . 1 1 23 23 ARG N N 15 118.087 0.000 . . . . . . . 63 ARG N . 27122 1 54 . 1 1 25 25 ALA H H 1 8.003 0.000 . . . . . . . 65 ALA H . 27122 1 55 . 1 1 25 25 ALA CA C 13 52.193 0.000 . . . . . . . 65 ALA CA . 27122 1 56 . 1 1 25 25 ALA CB C 13 15.154 0.000 . . . . . . . 65 ALA CB . 27122 1 57 . 1 1 25 25 ALA N N 15 123.406 0.000 . . . . . . . 65 ALA N . 27122 1 58 . 1 1 26 26 LEU H H 1 8.087 0.000 . . . . . . . 66 LEU H . 27122 1 59 . 1 1 26 26 LEU CA C 13 54.377 0.000 . . . . . . . 66 LEU CA . 27122 1 60 . 1 1 26 26 LEU CB C 13 38.679 0.000 . . . . . . . 66 LEU CB . 27122 1 61 . 1 1 26 26 LEU N N 15 115.058 0.000 . . . . . . . 66 LEU N . 27122 1 62 . 1 1 27 27 GLN H H 1 7.231 0.000 . . . . . . . 67 GLN H . 27122 1 63 . 1 1 27 27 GLN CA C 13 54.972 0.000 . . . . . . . 67 GLN CA . 27122 1 64 . 1 1 27 27 GLN CB C 13 27.945 0.000 . . . . . . . 67 GLN CB . 27122 1 65 . 1 1 27 27 GLN N N 15 111.182 0.000 . . . . . . . 67 GLN N . 27122 1 66 . 1 1 28 28 ARG H H 1 8.095 0.000 . . . . . . . 68 ARG H . 27122 1 67 . 1 1 28 28 ARG CA C 13 52.986 0.000 . . . . . . . 68 ARG CA . 27122 1 68 . 1 1 28 28 ARG CB C 13 27.557 0.000 . . . . . . . 68 ARG CB . 27122 1 69 . 1 1 28 28 ARG N N 15 115.379 0.000 . . . . . . . 68 ARG N . 27122 1 70 . 1 1 29 29 GLN H H 1 8.318 0.000 . . . . . . . 69 GLN H . 27122 1 71 . 1 1 29 29 GLN CA C 13 50.446 0.000 . . . . . . . 69 GLN CA . 27122 1 72 . 1 1 29 29 GLN CB C 13 26.199 0.000 . . . . . . . 69 GLN CB . 27122 1 73 . 1 1 29 29 GLN N N 15 119.824 0.000 . . . . . . . 69 GLN N . 27122 1 74 . 1 1 32 32 SER H H 1 8.387 0.000 . . . . . . . 72 SER H . 27122 1 75 . 1 1 32 32 SER CA C 13 52.963 0.000 . . . . . . . 72 SER CA . 27122 1 76 . 1 1 32 32 SER CB C 13 59.840 0.000 . . . . . . . 72 SER CB . 27122 1 77 . 1 1 32 32 SER N N 15 118.610 0.000 . . . . . . . 72 SER N . 27122 1 78 . 1 1 36 36 LEU H H 1 8.163 0.000 . . . . . . . 76 LEU H . 27122 1 79 . 1 1 36 36 LEU CA C 13 54.391 0.000 . . . . . . . 76 LEU CA . 27122 1 80 . 1 1 36 36 LEU CB C 13 38.226 0.000 . . . . . . . 76 LEU CB . 27122 1 81 . 1 1 36 36 LEU N N 15 119.327 0.000 . . . . . . . 76 LEU N . 27122 1 82 . 1 1 37 37 GLU H H 1 8.202 0.000 . . . . . . . 77 GLU H . 27122 1 83 . 1 1 37 37 GLU CA C 13 57.042 0.000 . . . . . . . 77 GLU CA . 27122 1 84 . 1 1 37 37 GLU CB C 13 26.005 0.000 . . . . . . . 77 GLU CB . 27122 1 85 . 1 1 37 37 GLU N N 15 120.968 0.000 . . . . . . . 77 GLU N . 27122 1 86 . 1 1 38 38 GLU H H 1 7.755 0.000 . . . . . . . 78 GLU H . 27122 1 87 . 1 1 38 38 GLU CA C 13 56.178 0.000 . . . . . . . 78 GLU CA . 27122 1 88 . 1 1 38 38 GLU N N 15 117.297 0.000 . . . . . . . 78 GLU N . 27122 1 89 . 1 1 39 39 GLU H H 1 7.919 0.000 . . . . . . . 79 GLU H . 27122 1 90 . 1 1 39 39 GLU CA C 13 56.524 0.000 . . . . . . . 79 GLU CA . 27122 1 91 . 1 1 39 39 GLU CB C 13 28.010 0.000 . . . . . . . 79 GLU CB . 27122 1 92 . 1 1 39 39 GLU N N 15 119.709 0.000 . . . . . . . 79 GLU N . 27122 1 93 . 1 1 40 40 PHE H H 1 8.407 0.000 . . . . . . . 80 PHE H . 27122 1 94 . 1 1 40 40 PHE CA C 13 57.683 0.000 . . . . . . . 80 PHE CA . 27122 1 95 . 1 1 40 40 PHE CB C 13 35.316 0.000 . . . . . . . 80 PHE CB . 27122 1 96 . 1 1 40 40 PHE N N 15 118.564 0.000 . . . . . . . 80 PHE N . 27122 1 97 . 1 1 41 41 LEU H H 1 7.910 0.000 . . . . . . . 81 LEU H . 27122 1 98 . 1 1 41 41 LEU CA C 13 53.328 0.000 . . . . . . . 81 LEU CA . 27122 1 99 . 1 1 41 41 LEU CB C 13 37.838 0.000 . . . . . . . 81 LEU CB . 27122 1 100 . 1 1 41 41 LEU N N 15 117.284 0.000 . . . . . . . 81 LEU N . 27122 1 101 . 1 1 42 42 LYS H H 1 6.986 0.000 . . . . . . . 82 LYS H . 27122 1 102 . 1 1 42 42 LYS CA C 13 53.291 0.000 . . . . . . . 82 LYS CA . 27122 1 103 . 1 1 42 42 LYS CB C 13 29.303 0.000 . . . . . . . 82 LYS CB . 27122 1 104 . 1 1 42 42 LYS N N 15 116.970 0.000 . . . . . . . 82 LYS N . 27122 1 105 . 1 1 43 43 ILE H H 1 6.998 0.000 . . . . . . . 83 ILE H . 27122 1 106 . 1 1 43 43 ILE CA C 13 56.794 0.000 . . . . . . . 83 ILE CA . 27122 1 107 . 1 1 43 43 ILE CB C 13 34.605 0.000 . . . . . . . 83 ILE CB . 27122 1 108 . 1 1 43 43 ILE N N 15 120.413 0.000 . . . . . . . 83 ILE N . 27122 1 109 . 1 1 45 45 SER H H 1 8.505 0.000 . . . . . . . 85 SER H . 27122 1 110 . 1 1 45 45 SER CA C 13 58.270 0.000 . . . . . . . 85 SER CA . 27122 1 111 . 1 1 45 45 SER N N 15 119.347 0.000 . . . . . . . 85 SER N . 27122 1 112 . 1 1 46 46 ASN H H 1 8.471 0.000 . . . . . . . 86 ASN H . 27122 1 113 . 1 1 46 46 ASN CA C 13 50.318 0.000 . . . . . . . 86 ASN CA . 27122 1 114 . 1 1 46 46 ASN CB C 13 35.575 0.000 . . . . . . . 86 ASN CB . 27122 1 115 . 1 1 46 46 ASN N N 15 117.056 0.000 . . . . . . . 86 ASN N . 27122 1 116 . 1 1 47 47 PHE H H 1 7.485 0.000 . . . . . . . 87 PHE H . 27122 1 117 . 1 1 47 47 PHE CA C 13 54.391 0.000 . . . . . . . 87 PHE CA . 27122 1 118 . 1 1 47 47 PHE CB C 13 35.575 0.000 . . . . . . . 87 PHE CB . 27122 1 119 . 1 1 47 47 PHE N N 15 114.161 0.000 . . . . . . . 87 PHE N . 27122 1 120 . 1 1 48 48 VAL H H 1 9.063 0.000 . . . . . . . 88 VAL H . 27122 1 121 . 1 1 48 48 VAL CA C 13 56.999 0.000 . . . . . . . 88 VAL CA . 27122 1 122 . 1 1 48 48 VAL CB C 13 29.131 0.000 . . . . . . . 88 VAL CB . 27122 1 123 . 1 1 48 48 VAL N N 15 120.908 0.000 . . . . . . . 88 VAL N . 27122 1 124 . 1 1 49 49 SER H H 1 8.923 0.000 . . . . . . . 89 SER H . 27122 1 125 . 1 1 49 49 SER CA C 13 52.940 0.000 . . . . . . . 89 SER CA . 27122 1 126 . 1 1 49 49 SER CB C 13 59.934 0.000 . . . . . . . 89 SER CB . 27122 1 127 . 1 1 49 49 SER N N 15 121.155 0.000 . . . . . . . 89 SER N . 27122 1 128 . 1 1 52 52 ASP H H 1 7.649 0.000 . . . . . . . 92 ASP H . 27122 1 129 . 1 1 52 52 ASP CA C 13 52.553 0.000 . . . . . . . 92 ASP CA . 27122 1 130 . 1 1 52 52 ASP CB C 13 37.256 0.000 . . . . . . . 92 ASP CB . 27122 1 131 . 1 1 52 52 ASP N N 15 118.664 0.000 . . . . . . . 92 ASP N . 27122 1 132 . 1 1 53 53 LEU H H 1 7.252 0.000 . . . . . . . 93 LEU H . 27122 1 133 . 1 1 53 53 LEU CA C 13 52.735 0.000 . . . . . . . 93 LEU CA . 27122 1 134 . 1 1 53 53 LEU CB C 13 39.131 0.000 . . . . . . . 93 LEU CB . 27122 1 135 . 1 1 53 53 LEU N N 15 120.457 0.000 . . . . . . . 93 LEU N . 27122 1 136 . 1 1 58 58 HIS H H 1 8.530 0.000 . . . . . . . 98 HIS H . 27122 1 137 . 1 1 58 58 HIS CA C 13 51.549 0.000 . . . . . . . 98 HIS CA . 27122 1 138 . 1 1 58 58 HIS N N 15 114.460 0.000 . . . . . . . 98 HIS N . 27122 1 139 . 1 1 59 59 ALA H H 1 8.238 0.000 . . . . . . . 99 ALA H . 27122 1 140 . 1 1 59 59 ALA CA C 13 51.264 0.000 . . . . . . . 99 ALA CA . 27122 1 141 . 1 1 59 59 ALA N N 15 121.241 0.000 . . . . . . . 99 ALA N . 27122 1 142 . 1 1 61 61 LYS H H 1 8.166 0.000 . . . . . . . 101 LYS H . 27122 1 143 . 1 1 61 61 LYS CA C 13 52.645 0.000 . . . . . . . 101 LYS CA . 27122 1 144 . 1 1 61 61 LYS CB C 13 28.656 0.000 . . . . . . . 101 LYS CB . 27122 1 145 . 1 1 61 61 LYS N N 15 120.497 0.000 . . . . . . . 101 LYS N . 27122 1 146 . 1 1 62 62 ASP H H 1 7.146 0.000 . . . . . . . 102 ASP H . 27122 1 147 . 1 1 62 62 ASP CA C 13 50.741 0.000 . . . . . . . 102 ASP CA . 27122 1 148 . 1 1 62 62 ASP CB C 13 39.990 0.000 . . . . . . . 102 ASP CB . 27122 1 149 . 1 1 62 62 ASP N N 15 121.678 0.000 . . . . . . . 102 ASP N . 27122 1 150 . 1 1 63 63 ARG H H 1 9.013 0.000 . . . . . . . 103 ARG H . 27122 1 151 . 1 1 63 63 ARG CA C 13 56.201 0.000 . . . . . . . 103 ARG CA . 27122 1 152 . 1 1 63 63 ARG CB C 13 27.142 0.000 . . . . . . . 103 ARG CB . 27122 1 153 . 1 1 63 63 ARG N N 15 126.259 0.000 . . . . . . . 103 ARG N . 27122 1 154 . 1 1 64 64 TYR H H 1 9.518 0.000 . . . . . . . 104 TYR H . 27122 1 155 . 1 1 64 64 TYR CA C 13 53.328 0.000 . . . . . . . 104 TYR CA . 27122 1 156 . 1 1 64 64 TYR CB C 13 35.797 0.000 . . . . . . . 104 TYR CB . 27122 1 157 . 1 1 64 64 TYR N N 15 119.525 0.000 . . . . . . . 104 TYR N . 27122 1 158 . 1 1 65 65 LYS H H 1 8.366 0.000 . . . . . . . 105 LYS H . 27122 1 159 . 1 1 65 65 LYS CA C 13 55.197 0.000 . . . . . . . 105 LYS CA . 27122 1 160 . 1 1 65 65 LYS CB C 13 28.428 0.000 . . . . . . . 105 LYS CB . 27122 1 161 . 1 1 65 65 LYS N N 15 120.654 0.000 . . . . . . . 105 LYS N . 27122 1 162 . 1 1 66 66 THR H H 1 7.355 0.000 . . . . . . . 106 THR H . 27122 1 163 . 1 1 66 66 THR CA C 13 57.751 0.000 . . . . . . . 106 THR CA . 27122 1 164 . 1 1 66 66 THR CB C 13 65.318 0.000 . . . . . . . 106 THR CB . 27122 1 165 . 1 1 66 66 THR N N 15 102.567 0.000 . . . . . . . 106 THR N . 27122 1 166 . 1 1 67 67 ILE H H 1 7.210 0.000 . . . . . . . 107 ILE H . 27122 1 167 . 1 1 67 67 ILE CA C 13 58.268 0.000 . . . . . . . 107 ILE CA . 27122 1 168 . 1 1 67 67 ILE CB C 13 33.378 0.000 . . . . . . . 107 ILE CB . 27122 1 169 . 1 1 67 67 ILE N N 15 126.340 0.000 . . . . . . . 107 ILE N . 27122 1 170 . 1 1 68 68 LEU H H 1 7.873 0.000 . . . . . . . 108 LEU H . 27122 1 171 . 1 1 68 68 LEU CA C 13 48.161 0.000 . . . . . . . 108 LEU CA . 27122 1 172 . 1 1 68 68 LEU CB C 13 39.775 0.000 . . . . . . . 108 LEU CB . 27122 1 173 . 1 1 68 68 LEU N N 15 125.848 0.000 . . . . . . . 108 LEU N . 27122 1 174 . 1 1 70 70 ASN H H 1 7.975 0.000 . . . . . . . 110 ASN H . 27122 1 175 . 1 1 70 70 ASN CA C 13 49.929 0.000 . . . . . . . 110 ASN CA . 27122 1 176 . 1 1 70 70 ASN CB C 13 32.019 0.000 . . . . . . . 110 ASN CB . 27122 1 177 . 1 1 70 70 ASN N N 15 121.463 0.000 . . . . . . . 110 ASN N . 27122 1 178 . 1 1 73 73 SER H H 1 7.232 0.000 . . . . . . . 113 SER H . 27122 1 179 . 1 1 73 73 SER CA C 13 52.986 0.000 . . . . . . . 113 SER CA . 27122 1 180 . 1 1 73 73 SER CB C 13 60.525 0.000 . . . . . . . 113 SER CB . 27122 1 181 . 1 1 73 73 SER N N 15 108.622 0.000 . . . . . . . 113 SER N . 27122 1 182 . 1 1 74 74 ARG H H 1 7.020 0.000 . . . . . . . 114 ARG H . 27122 1 183 . 1 1 74 74 ARG CA C 13 53.328 0.000 . . . . . . . 114 ARG CA . 27122 1 184 . 1 1 74 74 ARG CB C 13 26.712 0.000 . . . . . . . 114 ARG CB . 27122 1 185 . 1 1 74 74 ARG N N 15 124.687 0.000 . . . . . . . 114 ARG N . 27122 1 186 . 1 1 75 75 VAL H H 1 6.891 0.000 . . . . . . . 115 VAL H . 27122 1 187 . 1 1 75 75 VAL CA C 13 58.805 0.000 . . . . . . . 115 VAL CA . 27122 1 188 . 1 1 75 75 VAL CB C 13 27.357 0.000 . . . . . . . 115 VAL CB . 27122 1 189 . 1 1 75 75 VAL N N 15 123.065 0.000 . . . . . . . 115 VAL N . 27122 1 190 . 1 1 76 76 CYS H H 1 8.567 0.000 . . . . . . . 116 CYS H . 27122 1 191 . 1 1 76 76 CYS CA C 13 54.582 0.000 . . . . . . . 116 CYS CA . 27122 1 192 . 1 1 76 76 CYS CB C 13 24.723 0.000 . . . . . . . 116 CYS CB . 27122 1 193 . 1 1 76 76 CYS N N 15 127.248 0.000 . . . . . . . 116 CYS N . 27122 1 194 . 1 1 77 77 LEU H H 1 9.145 0.000 . . . . . . . 117 LEU H . 27122 1 195 . 1 1 77 77 LEU CA C 13 51.276 0.000 . . . . . . . 117 LEU CA . 27122 1 196 . 1 1 77 77 LEU CB C 13 36.227 0.000 . . . . . . . 117 LEU CB . 27122 1 197 . 1 1 77 77 LEU N N 15 127.285 0.000 . . . . . . . 117 LEU N . 27122 1 198 . 1 1 78 78 GLY H H 1 9.305 0.000 . . . . . . . 118 GLY H . 27122 1 199 . 1 1 78 78 GLY CA C 13 42.611 0.000 . . . . . . . 118 GLY CA . 27122 1 200 . 1 1 78 78 GLY N N 15 113.024 0.000 . . . . . . . 118 GLY N . 27122 1 201 . 1 1 83 83 GLN H H 1 8.306 0.000 . . . . . . . 123 GLN H . 27122 1 202 . 1 1 83 83 GLN CA C 13 53.054 0.000 . . . . . . . 123 GLN CA . 27122 1 203 . 1 1 83 83 GLN N N 15 118.355 0.000 . . . . . . . 123 GLN N . 27122 1 204 . 1 1 88 88 TYR H H 1 7.402 0.000 . . . . . . . 128 TYR H . 27122 1 205 . 1 1 88 88 TYR CA C 13 57.614 0.000 . . . . . . . 128 TYR CA . 27122 1 206 . 1 1 88 88 TYR CB C 13 36.793 0.000 . . . . . . . 128 TYR CB . 27122 1 207 . 1 1 88 88 TYR N N 15 119.560 0.000 . . . . . . . 128 TYR N . 27122 1 208 . 1 1 89 89 ILE H H 1 7.877 0.000 . . . . . . . 129 ILE H . 27122 1 209 . 1 1 89 89 ILE CA C 13 56.406 0.000 . . . . . . . 129 ILE CA . 27122 1 210 . 1 1 89 89 ILE CB C 13 37.571 0.000 . . . . . . . 129 ILE CB . 27122 1 211 . 1 1 89 89 ILE N N 15 125.226 0.000 . . . . . . . 129 ILE N . 27122 1 212 . 1 1 90 90 ASN H H 1 8.012 0.000 . . . . . . . 130 ASN H . 27122 1 213 . 1 1 90 90 ASN CA C 13 49.612 0.000 . . . . . . . 130 ASN CA . 27122 1 214 . 1 1 90 90 ASN CB C 13 31.980 0.000 . . . . . . . 130 ASN CB . 27122 1 215 . 1 1 90 90 ASN N N 15 126.460 0.000 . . . . . . . 130 ASN N . 27122 1 216 . 1 1 91 91 ALA H H 1 7.492 0.000 . . . . . . . 131 ALA H . 27122 1 217 . 1 1 91 91 ALA CA C 13 48.269 0.000 . . . . . . . 131 ALA CA . 27122 1 218 . 1 1 91 91 ALA CB C 13 18.970 0.000 . . . . . . . 131 ALA CB . 27122 1 219 . 1 1 91 91 ALA N N 15 128.800 0.000 . . . . . . . 131 ALA N . 27122 1 220 . 1 1 92 92 ASN H H 1 8.550 0.000 . . . . . . . 132 ASN H . 27122 1 221 . 1 1 92 92 ASN CA C 13 50.888 0.000 . . . . . . . 132 ASN CA . 27122 1 222 . 1 1 92 92 ASN CB C 13 41.588 0.000 . . . . . . . 132 ASN CB . 27122 1 223 . 1 1 92 92 ASN N N 15 116.170 0.000 . . . . . . . 132 ASN N . 27122 1 224 . 1 1 93 93 TYR H H 1 8.899 0.000 . . . . . . . 133 TYR H . 27122 1 225 . 1 1 93 93 TYR CA C 13 55.357 0.000 . . . . . . . 133 TYR CA . 27122 1 226 . 1 1 93 93 TYR CB C 13 36.334 0.000 . . . . . . . 133 TYR CB . 27122 1 227 . 1 1 93 93 TYR N N 15 120.934 0.000 . . . . . . . 133 TYR N . 27122 1 228 . 1 1 94 94 ILE H H 1 9.051 0.000 . . . . . . . 134 ILE H . 27122 1 229 . 1 1 94 94 ILE CA C 13 54.331 0.000 . . . . . . . 134 ILE CA . 27122 1 230 . 1 1 94 94 ILE CB C 13 34.328 0.000 . . . . . . . 134 ILE CB . 27122 1 231 . 1 1 94 94 ILE N N 15 124.651 0.000 . . . . . . . 134 ILE N . 27122 1 232 . 1 1 95 95 ARG H H 1 8.567 0.000 . . . . . . . 135 ARG H . 27122 1 233 . 1 1 95 95 ARG CA C 13 52.963 0.000 . . . . . . . 135 ARG CA . 27122 1 234 . 1 1 95 95 ARG CB C 13 27.357 0.000 . . . . . . . 135 ARG CB . 27122 1 235 . 1 1 95 95 ARG N N 15 126.825 0.000 . . . . . . . 135 ARG N . 27122 1 236 . 1 1 96 96 GLY H H 1 8.833 0.000 . . . . . . . 136 GLY H . 27122 1 237 . 1 1 96 96 GLY CA C 13 39.830 0.000 . . . . . . . 136 GLY CA . 27122 1 238 . 1 1 96 96 GLY N N 15 104.770 0.000 . . . . . . . 136 GLY N . 27122 1 239 . 1 1 98 98 ASP H H 1 8.294 0.000 . . . . . . . 138 ASP H . 27122 1 240 . 1 1 98 98 ASP CA C 13 60.693 0.000 . . . . . . . 138 ASP CA . 27122 1 241 . 1 1 98 98 ASP N N 15 121.983 0.000 . . . . . . . 138 ASP N . 27122 1 242 . 1 1 99 99 GLY H H 1 7.898 0.000 . . . . . . . 139 GLY H . 27122 1 243 . 1 1 99 99 GLY CA C 13 42.247 0.000 . . . . . . . 139 GLY CA . 27122 1 244 . 1 1 99 99 GLY N N 15 105.202 0.000 . . . . . . . 139 GLY N . 27122 1 245 . 1 1 100 100 LYS H H 1 6.626 0.000 . . . . . . . 140 LYS H . 27122 1 246 . 1 1 100 100 LYS CA C 13 53.859 0.000 . . . . . . . 140 LYS CA . 27122 1 247 . 1 1 100 100 LYS CB C 13 28.593 0.000 . . . . . . . 140 LYS CB . 27122 1 248 . 1 1 100 100 LYS N N 15 121.501 0.000 . . . . . . . 140 LYS N . 27122 1 249 . 1 1 101 101 GLU H H 1 8.451 0.000 . . . . . . . 141 GLU H . 27122 1 250 . 1 1 101 101 GLU CA C 13 54.197 0.000 . . . . . . . 141 GLU CA . 27122 1 251 . 1 1 101 101 GLU CB C 13 26.352 0.000 . . . . . . . 141 GLU CB . 27122 1 252 . 1 1 101 101 GLU N N 15 124.231 0.000 . . . . . . . 141 GLU N . 27122 1 253 . 1 1 102 102 LYS H H 1 9.239 0.000 . . . . . . . 142 LYS H . 27122 1 254 . 1 1 102 102 LYS CA C 13 54.422 0.000 . . . . . . . 142 LYS CA . 27122 1 255 . 1 1 102 102 LYS CB C 13 26.658 0.000 . . . . . . . 142 LYS CB . 27122 1 256 . 1 1 102 102 LYS N N 15 113.853 0.000 . . . . . . . 142 LYS N . 27122 1 257 . 1 1 103 103 VAL H H 1 7.114 0.000 . . . . . . . 143 VAL H . 27122 1 258 . 1 1 103 103 VAL CA C 13 61.762 0.000 . . . . . . . 143 VAL CA . 27122 1 259 . 1 1 103 103 VAL CB C 13 27.816 0.000 . . . . . . . 143 VAL CB . 27122 1 260 . 1 1 103 103 VAL N N 15 117.910 0.000 . . . . . . . 143 VAL N . 27122 1 261 . 1 1 104 104 TYR H H 1 8.148 0.000 . . . . . . . 144 TYR H . 27122 1 262 . 1 1 104 104 TYR CA C 13 50.637 0.000 . . . . . . . 144 TYR CA . 27122 1 263 . 1 1 104 104 TYR CB C 13 37.644 0.000 . . . . . . . 144 TYR CB . 27122 1 264 . 1 1 104 104 TYR N N 15 114.340 0.000 . . . . . . . 144 TYR N . 27122 1 265 . 1 1 105 105 ILE H H 1 8.811 0.000 . . . . . . . 145 ILE H . 27122 1 266 . 1 1 105 105 ILE CA C 13 57.865 0.000 . . . . . . . 145 ILE CA . 27122 1 267 . 1 1 105 105 ILE CB C 13 38.795 0.000 . . . . . . . 145 ILE CB . 27122 1 268 . 1 1 105 105 ILE N N 15 121.474 0.000 . . . . . . . 145 ILE N . 27122 1 269 . 1 1 106 106 ALA H H 1 8.439 0.000 . . . . . . . 146 ALA H . 27122 1 270 . 1 1 106 106 ALA CA C 13 46.279 0.000 . . . . . . . 146 ALA CA . 27122 1 271 . 1 1 106 106 ALA CB C 13 17.842 0.000 . . . . . . . 146 ALA CB . 27122 1 272 . 1 1 106 106 ALA N N 15 128.612 0.000 . . . . . . . 146 ALA N . 27122 1 273 . 1 1 107 107 THR H H 1 8.092 0.000 . . . . . . . 147 THR H . 27122 1 274 . 1 1 107 107 THR CA C 13 54.833 0.000 . . . . . . . 147 THR CA . 27122 1 275 . 1 1 107 107 THR CB C 13 67.775 0.000 . . . . . . . 147 THR CB . 27122 1 276 . 1 1 107 107 THR N N 15 115.514 0.000 . . . . . . . 147 THR N . 27122 1 277 . 1 1 108 108 GLN H H 1 6.478 0.000 . . . . . . . 148 GLN H . 27122 1 278 . 1 1 108 108 GLN CA C 13 49.953 0.000 . . . . . . . 148 GLN CA . 27122 1 279 . 1 1 108 108 GLN CB C 13 25.153 0.000 . . . . . . . 148 GLN CB . 27122 1 280 . 1 1 108 108 GLN N N 15 118.067 0.000 . . . . . . . 148 GLN N . 27122 1 281 . 1 1 111 111 MET H H 1 8.117 0.000 . . . . . . . 151 MET H . 27122 1 282 . 1 1 111 111 MET CA C 13 50.751 0.000 . . . . . . . 151 MET CA . 27122 1 283 . 1 1 111 111 MET CB C 13 30.532 0.000 . . . . . . . 151 MET CB . 27122 1 284 . 1 1 111 111 MET N N 15 122.260 0.000 . . . . . . . 151 MET N . 27122 1 285 . 1 1 114 114 THR H H 1 8.241 0.000 . . . . . . . 154 THR H . 27122 1 286 . 1 1 114 114 THR CA C 13 57.569 0.000 . . . . . . . 154 THR CA . 27122 1 287 . 1 1 114 114 THR CB C 13 65.955 0.000 . . . . . . . 154 THR CB . 27122 1 288 . 1 1 114 114 THR N N 15 110.912 0.000 . . . . . . . 154 THR N . 27122 1 289 . 1 1 115 115 VAL H H 1 7.065 0.000 . . . . . . . 155 VAL H . 27122 1 290 . 1 1 115 115 VAL CA C 13 64.665 0.000 . . . . . . . 155 VAL CA . 27122 1 291 . 1 1 115 115 VAL CB C 13 28.271 0.000 . . . . . . . 155 VAL CB . 27122 1 292 . 1 1 115 115 VAL N N 15 124.033 0.000 . . . . . . . 155 VAL N . 27122 1 293 . 1 1 116 116 SER H H 1 8.299 0.000 . . . . . . . 156 SER H . 27122 1 294 . 1 1 116 116 SER CA C 13 59.822 0.000 . . . . . . . 156 SER CA . 27122 1 295 . 1 1 116 116 SER CB C 13 58.529 0.000 . . . . . . . 156 SER CB . 27122 1 296 . 1 1 116 116 SER N N 15 113.732 0.000 . . . . . . . 156 SER N . 27122 1 297 . 1 1 117 117 ASP H H 1 7.341 0.000 . . . . . . . 157 ASP H . 27122 1 298 . 1 1 117 117 ASP CA C 13 54.236 0.000 . . . . . . . 157 ASP CA . 27122 1 299 . 1 1 117 117 ASP CB C 13 37.087 0.000 . . . . . . . 157 ASP CB . 27122 1 300 . 1 1 117 117 ASP N N 15 122.500 0.000 . . . . . . . 157 ASP N . 27122 1 301 . 1 1 118 118 PHE H H 1 8.173 0.000 . . . . . . . 158 PHE H . 27122 1 302 . 1 1 118 118 PHE CA C 13 58.917 0.000 . . . . . . . 158 PHE CA . 27122 1 303 . 1 1 118 118 PHE CB C 13 34.411 0.000 . . . . . . . 158 PHE CB . 27122 1 304 . 1 1 118 118 PHE N N 15 120.645 0.000 . . . . . . . 158 PHE N . 27122 1 305 . 1 1 119 119 TRP H H 1 7.896 0.000 . . . . . . . 159 TRP H . 27122 1 306 . 1 1 119 119 TRP CA C 13 56.588 0.000 . . . . . . . 159 TRP CA . 27122 1 307 . 1 1 119 119 TRP N N 15 118.832 0.000 . . . . . . . 159 TRP N . 27122 1 308 . 1 1 120 120 GLU H H 1 9.223 0.000 . . . . . . . 160 GLU H . 27122 1 309 . 1 1 120 120 GLU CA C 13 55.768 0.000 . . . . . . . 160 GLU CA . 27122 1 310 . 1 1 120 120 GLU CB C 13 26.844 0.000 . . . . . . . 160 GLU CB . 27122 1 311 . 1 1 120 120 GLU N N 15 121.190 0.000 . . . . . . . 160 GLU N . 27122 1 312 . 1 1 121 121 MET H H 1 9.058 0.000 . . . . . . . 161 MET H . 27122 1 313 . 1 1 121 121 MET CA C 13 50.706 0.000 . . . . . . . 161 MET CA . 27122 1 314 . 1 1 121 121 MET CB C 13 28.002 0.000 . . . . . . . 161 MET CB . 27122 1 315 . 1 1 121 121 MET N N 15 128.495 0.000 . . . . . . . 161 MET N . 27122 1 316 . 1 1 122 122 VAL H H 1 8.263 0.000 . . . . . . . 162 VAL H . 27122 1 317 . 1 1 122 122 VAL CA C 13 53.328 0.000 . . . . . . . 162 VAL CA . 27122 1 318 . 1 1 122 122 VAL CB C 13 35.205 0.000 . . . . . . . 162 VAL CB . 27122 1 319 . 1 1 122 122 VAL N N 15 127.312 0.000 . . . . . . . 162 VAL N . 27122 1 320 . 1 1 123 123 TRP H H 1 6.011 0.000 . . . . . . . 163 TRP H . 27122 1 321 . 1 1 123 123 TRP CA C 13 50.660 0.000 . . . . . . . 163 TRP CA . 27122 1 322 . 1 1 123 123 TRP CB C 13 25.368 0.000 . . . . . . . 163 TRP CB . 27122 1 323 . 1 1 123 123 TRP N N 15 118.297 0.000 . . . . . . . 163 TRP N . 27122 1 324 . 1 1 124 124 GLN H H 1 9.061 0.000 . . . . . . . 164 GLN H . 27122 1 325 . 1 1 124 124 GLN CA C 13 57.523 0.000 . . . . . . . 164 GLN CA . 27122 1 326 . 1 1 124 124 GLN N N 15 115.375 0.000 . . . . . . . 164 GLN N . 27122 1 327 . 1 1 128 128 SER H H 1 9.586 0.000 . . . . . . . 168 SER H . 27122 1 328 . 1 1 128 128 SER CA C 13 55.380 0.000 . . . . . . . 168 SER CA . 27122 1 329 . 1 1 128 128 SER CB C 13 61.947 0.000 . . . . . . . 168 SER CB . 27122 1 330 . 1 1 128 128 SER N N 15 120.926 0.000 . . . . . . . 168 SER N . 27122 1 331 . 1 1 129 129 LEU H H 1 8.044 0.000 . . . . . . . 169 LEU H . 27122 1 332 . 1 1 129 129 LEU CA C 13 51.778 0.000 . . . . . . . 169 LEU CA . 27122 1 333 . 1 1 129 129 LEU CB C 13 41.656 0.000 . . . . . . . 169 LEU CB . 27122 1 334 . 1 1 129 129 LEU N N 15 130.105 0.000 . . . . . . . 169 LEU N . 27122 1 335 . 1 1 135 135 GLN H H 1 8.406 0.000 . . . . . . . 175 GLN H . 27122 1 336 . 1 1 135 135 GLN CA C 13 51.618 0.000 . . . . . . . 175 GLN CA . 27122 1 337 . 1 1 135 135 GLN CB C 13 27.816 0.000 . . . . . . . 175 GLN CB . 27122 1 338 . 1 1 135 135 GLN N N 15 117.824 0.000 . . . . . . . 175 GLN N . 27122 1 339 . 1 1 143 143 CYS H H 1 7.735 0.000 . . . . . . . 183 CYS H . 27122 1 340 . 1 1 143 143 CYS CA C 13 50.729 0.000 . . . . . . . 183 CYS CA . 27122 1 341 . 1 1 143 143 CYS N N 15 115.901 0.000 . . . . . . . 183 CYS N . 27122 1 342 . 1 1 144 144 VAL H H 1 8.246 0.000 . . . . . . . 184 VAL H . 27122 1 343 . 1 1 144 144 VAL CA C 13 52.192 0.000 . . . . . . . 184 VAL CA . 27122 1 344 . 1 1 144 144 VAL CB C 13 32.31 0.000 . . . . . . . 184 VAL CB . 27122 1 345 . 1 1 144 144 VAL N N 15 121.402 0.000 . . . . . . . 184 VAL N . 27122 1 346 . 1 1 145 145 HIS H H 1 9.153 0.000 . . . . . . . 185 HIS H . 27122 1 347 . 1 1 145 145 HIS CA C 13 52.302 0.000 . . . . . . . 185 HIS CA . 27122 1 348 . 1 1 145 145 HIS CB C 13 31.926 0.000 . . . . . . . 185 HIS CB . 27122 1 349 . 1 1 145 145 HIS N N 15 126.473 0.000 . . . . . . . 185 HIS N . 27122 1 350 . 1 1 147 147 TRP H H 1 8.592 0.000 . . . . . . . 187 TRP H . 27122 1 351 . 1 1 147 147 TRP CA C 13 54.612 0.000 . . . . . . . 187 TRP CA . 27122 1 352 . 1 1 147 147 TRP CB C 13 21.497 0.000 . . . . . . . 187 TRP CB . 27122 1 353 . 1 1 147 147 TRP N N 15 124.372 0.000 . . . . . . . 187 TRP N . 27122 1 354 . 1 1 149 149 THR H H 1 8.171 0.000 . . . . . . . 189 THR H . 27122 1 355 . 1 1 149 149 THR CA C 13 61.826 0.000 . . . . . . . 189 THR CA . 27122 1 356 . 1 1 149 149 THR CB C 13 64.865 0.000 . . . . . . . 189 THR CB . 27122 1 357 . 1 1 149 149 THR N N 15 112.653 0.000 . . . . . . . 189 THR N . 27122 1 358 . 1 1 150 150 GLU H H 1 7.910 0.000 . . . . . . . 190 GLU H . 27122 1 359 . 1 1 150 150 GLU CA C 13 54.513 0.000 . . . . . . . 190 GLU CA . 27122 1 360 . 1 1 150 150 GLU N N 15 120.557 0.000 . . . . . . . 190 GLU N . 27122 1 361 . 1 1 152 152 GLU H H 1 8.705 0.000 . . . . . . . 192 GLU H . 27122 1 362 . 1 1 152 152 GLU CA C 13 51.950 0.000 . . . . . . . 192 GLU CA . 27122 1 363 . 1 1 152 152 GLU CB C 13 30.014 0.000 . . . . . . . 192 GLU CB . 27122 1 364 . 1 1 152 152 GLU N N 15 124.352 0.000 . . . . . . . 192 GLU N . 27122 1 365 . 1 1 153 153 THR H H 1 8.488 0.000 . . . . . . . 193 THR H . 27122 1 366 . 1 1 153 153 THR CA C 13 58.207 0.000 . . . . . . . 193 THR CA . 27122 1 367 . 1 1 153 153 THR N N 15 118.937 0.000 . . . . . . . 193 THR N . 27122 1 368 . 1 1 154 154 TYR H H 1 8.851 0.000 . . . . . . . 194 TYR H . 27122 1 369 . 1 1 154 154 TYR CA C 13 52.507 0.000 . . . . . . . 194 TYR CA . 27122 1 370 . 1 1 154 154 TYR CB C 13 36.119 0.000 . . . . . . . 194 TYR CB . 27122 1 371 . 1 1 154 154 TYR N N 15 126.778 0.000 . . . . . . . 194 TYR N . 27122 1 372 . 1 1 157 157 PHE H H 1 7.143 0.000 . . . . . . . 197 PHE H . 27122 1 373 . 1 1 157 157 PHE CA C 13 53.761 0.000 . . . . . . . 197 PHE CA . 27122 1 374 . 1 1 157 157 PHE CB C 13 37.256 0.000 . . . . . . . 197 PHE CB . 27122 1 375 . 1 1 157 157 PHE N N 15 117.343 0.000 . . . . . . . 197 PHE N . 27122 1 376 . 1 1 158 158 GLN H H 1 8.433 0.000 . . . . . . . 198 GLN H . 27122 1 377 . 1 1 158 158 GLN CA C 13 53.556 0.000 . . . . . . . 198 GLN CA . 27122 1 378 . 1 1 158 158 GLN CB C 13 27.169 0.000 . . . . . . . 198 GLN CB . 27122 1 379 . 1 1 158 158 GLN N N 15 121.814 0.000 . . . . . . . 198 GLN N . 27122 1 380 . 1 1 159 159 ILE H H 1 8.972 0.000 . . . . . . . 199 ILE H . 27122 1 381 . 1 1 159 159 ILE CA C 13 56.566 0.000 . . . . . . . 199 ILE CA . 27122 1 382 . 1 1 159 159 ILE CB C 13 35.259 0.000 . . . . . . . 199 ILE CB . 27122 1 383 . 1 1 159 159 ILE N N 15 127.591 0.000 . . . . . . . 199 ILE N . 27122 1 384 . 1 1 160 160 ARG H H 1 8.517 0.000 . . . . . . . 200 ARG H . 27122 1 385 . 1 1 160 160 ARG CA C 13 50.706 0.000 . . . . . . . 200 ARG CA . 27122 1 386 . 1 1 160 160 ARG CB C 13 30.743 0.000 . . . . . . . 200 ARG CB . 27122 1 387 . 1 1 160 160 ARG N N 15 125.159 0.000 . . . . . . . 200 ARG N . 27122 1 388 . 1 1 161 161 ILE H H 1 8.190 0.000 . . . . . . . 201 ILE H . 27122 1 389 . 1 1 161 161 ILE CA C 13 56.460 0.000 . . . . . . . 201 ILE CA . 27122 1 390 . 1 1 161 161 ILE CB C 13 33.570 0.000 . . . . . . . 201 ILE CB . 27122 1 391 . 1 1 161 161 ILE N N 15 122.178 0.000 . . . . . . . 201 ILE N . 27122 1 392 . 1 1 162 162 GLN H H 1 9.328 0.000 . . . . . . . 202 GLN H . 27122 1 393 . 1 1 162 162 GLN CA C 13 53.168 0.000 . . . . . . . 202 GLN CA . 27122 1 394 . 1 1 162 162 GLN CB C 13 26.335 0.000 . . . . . . . 202 GLN CB . 27122 1 395 . 1 1 162 162 GLN N N 15 127.796 0.000 . . . . . . . 202 GLN N . 27122 1 396 . 1 1 166 166 GLU H H 1 7.923 0.000 . . . . . . . 206 GLU H . 27122 1 397 . 1 1 166 166 GLU CA C 13 58.572 0.000 . . . . . . . 206 GLU CA . 27122 1 398 . 1 1 166 166 GLU N N 15 120.810 0.000 . . . . . . . 206 GLU N . 27122 1 399 . 1 1 169 169 GLU H H 1 7.873 0.000 . . . . . . . 209 GLU H . 27122 1 400 . 1 1 169 169 GLU CA C 13 54.171 0.000 . . . . . . . 209 GLU CA . 27122 1 401 . 1 1 169 169 GLU CB C 13 26.781 0.000 . . . . . . . 209 GLU CB . 27122 1 402 . 1 1 169 169 GLU N N 15 111.531 0.000 . . . . . . . 209 GLU N . 27122 1 403 . 1 1 170 170 TYR H H 1 6.757 0.000 . . . . . . . 210 TYR H . 27122 1 404 . 1 1 170 170 TYR CA C 13 53.214 0.000 . . . . . . . 210 TYR CA . 27122 1 405 . 1 1 170 170 TYR CB C 13 36.351 0.000 . . . . . . . 210 TYR CB . 27122 1 406 . 1 1 170 170 TYR N N 15 112.076 0.000 . . . . . . . 210 TYR N . 27122 1 407 . 1 1 171 171 THR H H 1 8.550 0.000 . . . . . . . 211 THR H . 27122 1 408 . 1 1 171 171 THR CA C 13 58.823 0.000 . . . . . . . 211 THR CA . 27122 1 409 . 1 1 171 171 THR CB C 13 67.969 0.000 . . . . . . . 211 THR CB . 27122 1 410 . 1 1 171 171 THR N N 15 115.766 0.000 . . . . . . . 211 THR N . 27122 1 411 . 1 1 172 172 VAL H H 1 9.244 0.000 . . . . . . . 212 VAL H . 27122 1 412 . 1 1 172 172 VAL CA C 13 58.048 0.000 . . . . . . . 212 VAL CA . 27122 1 413 . 1 1 172 172 VAL CB C 13 29.937 0.000 . . . . . . . 212 VAL CB . 27122 1 414 . 1 1 172 172 VAL N N 15 129.151 0.000 . . . . . . . 212 VAL N . 27122 1 415 . 1 1 173 173 ARG H H 1 8.611 0.000 . . . . . . . 213 ARG H . 27122 1 416 . 1 1 173 173 ARG CA C 13 56.041 0.000 . . . . . . . 213 ARG CA . 27122 1 417 . 1 1 173 173 ARG CB C 13 25.255 0.000 . . . . . . . 213 ARG CB . 27122 1 418 . 1 1 173 173 ARG N N 15 120.432 0.000 . . . . . . . 213 ARG N . 27122 1 419 . 1 1 181 181 GLU H H 1 8.335 0.000 . . . . . . . 221 GLU H . 27122 1 420 . 1 1 181 181 GLU CA C 13 53.191 0.000 . . . . . . . 221 GLU CA . 27122 1 421 . 1 1 181 181 GLU N N 15 120.517 0.000 . . . . . . . 221 GLU N . 27122 1 422 . 1 1 182 182 GLU H H 1 8.355 0.000 . . . . . . . 222 GLU H . 27122 1 423 . 1 1 182 182 GLU CA C 13 53.168 0.000 . . . . . . . 222 GLU CA . 27122 1 424 . 1 1 182 182 GLU CB C 13 26.199 0.000 . . . . . . . 222 GLU CB . 27122 1 425 . 1 1 182 182 GLU N N 15 123.718 0.000 . . . . . . . 222 GLU N . 27122 1 426 . 1 1 183 183 ARG H H 1 8.560 0.000 . . . . . . . 223 ARG H . 27122 1 427 . 1 1 183 183 ARG CA C 13 51.709 0.000 . . . . . . . 223 ARG CA . 27122 1 428 . 1 1 183 183 ARG N N 15 124.433 0.000 . . . . . . . 223 ARG N . 27122 1 429 . 1 1 184 184 ARG H H 1 9.253 0.000 . . . . . . . 224 ARG H . 27122 1 430 . 1 1 184 184 ARG CA C 13 51.344 0.000 . . . . . . . 224 ARG CA . 27122 1 431 . 1 1 184 184 ARG CB C 13 30.958 0.000 . . . . . . . 224 ARG CB . 27122 1 432 . 1 1 184 184 ARG N N 15 123.568 0.000 . . . . . . . 224 ARG N . 27122 1 433 . 1 1 185 185 SER H H 1 8.501 0.000 . . . . . . . 225 SER H . 27122 1 434 . 1 1 185 185 SER CA C 13 54.582 0.000 . . . . . . . 225 SER CA . 27122 1 435 . 1 1 185 185 SER CB C 13 60.986 0.000 . . . . . . . 225 SER CB . 27122 1 436 . 1 1 185 185 SER N N 15 116.807 0.000 . . . . . . . 225 SER N . 27122 1 437 . 1 1 186 186 VAL H H 1 8.856 0.000 . . . . . . . 226 VAL H . 27122 1 438 . 1 1 186 186 VAL CA C 13 57.928 0.000 . . . . . . . 226 VAL CA . 27122 1 439 . 1 1 186 186 VAL N N 15 125.505 0.000 . . . . . . . 226 VAL N . 27122 1 440 . 1 1 190 190 LEU H H 1 8.258 0.000 . . . . . . . 230 LEU H . 27122 1 441 . 1 1 190 190 LEU CA C 13 59.644 0.000 . . . . . . . 230 LEU CA . 27122 1 442 . 1 1 190 190 LEU N N 15 120.238 0.000 . . . . . . . 230 LEU N . 27122 1 443 . 1 1 191 191 PHE H H 1 7.663 0.000 . . . . . . . 231 PHE H . 27122 1 444 . 1 1 191 191 PHE CA C 13 54.126 0.000 . . . . . . . 231 PHE CA . 27122 1 445 . 1 1 191 191 PHE CB C 13 37.321 0.000 . . . . . . . 231 PHE CB . 27122 1 446 . 1 1 191 191 PHE N N 15 118.440 0.000 . . . . . . . 231 PHE N . 27122 1 447 . 1 1 193 193 ALA H H 1 5.444 0.000 . . . . . . . 233 ALA H . 27122 1 448 . 1 1 193 193 ALA CA C 13 47.742 0.000 . . . . . . . 233 ALA CA . 27122 1 449 . 1 1 193 193 ALA CB C 13 15.637 0.000 . . . . . . . 233 ALA CB . 27122 1 450 . 1 1 193 193 ALA N N 15 122.703 0.000 . . . . . . . 233 ALA N . 27122 1 451 . 1 1 196 196 ASP H H 1 8.565 0.000 . . . . . . . 236 ASP H . 27122 1 452 . 1 1 196 196 ASP CA C 13 52.138 0.000 . . . . . . . 236 ASP CA . 27122 1 453 . 1 1 196 196 ASP CB C 13 30.528 0.000 . . . . . . . 236 ASP CB . 27122 1 454 . 1 1 196 196 ASP N N 15 129.898 0.000 . . . . . . . 236 ASP N . 27122 1 455 . 1 1 197 197 HIS H H 1 8.981 0.000 . . . . . . . 237 HIS H . 27122 1 456 . 1 1 197 197 HIS CA C 13 52.986 0.000 . . . . . . . 237 HIS CA . 27122 1 457 . 1 1 197 197 HIS CB C 13 27.303 0.000 . . . . . . . 237 HIS CB . 27122 1 458 . 1 1 197 197 HIS N N 15 127.467 0.000 . . . . . . . 237 HIS N . 27122 1 459 . 1 1 198 198 GLN H H 1 8.092 0.000 . . . . . . . 238 GLN H . 27122 1 460 . 1 1 198 198 GLN CA C 13 53.373 0.000 . . . . . . . 238 GLN CA . 27122 1 461 . 1 1 198 198 GLN CB C 13 24.131 0.000 . . . . . . . 238 GLN CB . 27122 1 462 . 1 1 198 198 GLN N N 15 124.117 0.000 . . . . . . . 238 GLN N . 27122 1 463 . 1 1 204 204 GLY H H 1 7.897 0.000 . . . . . . . 244 GLY H . 27122 1 464 . 1 1 204 204 GLY CA C 13 45.667 0.000 . . . . . . . 244 GLY CA . 27122 1 465 . 1 1 204 204 GLY N N 15 105.277 0.000 . . . . . . . 244 GLY N . 27122 1 466 . 1 1 207 207 LEU H H 1 7.421 0.000 . . . . . . . 247 LEU H . 27122 1 467 . 1 1 207 207 LEU CA C 13 54.354 0.000 . . . . . . . 247 LEU CA . 27122 1 468 . 1 1 207 207 LEU CB C 13 36.674 0.000 . . . . . . . 247 LEU CB . 27122 1 469 . 1 1 207 207 LEU N N 15 119.320 0.000 . . . . . . . 247 LEU N . 27122 1 470 . 1 1 209 209 LEU H H 1 7.973 0.000 . . . . . . . 249 LEU H . 27122 1 471 . 1 1 209 209 LEU CA C 13 54.742 0.000 . . . . . . . 249 LEU CA . 27122 1 472 . 1 1 209 209 LEU CB C 13 36.603 0.000 . . . . . . . 249 LEU CB . 27122 1 473 . 1 1 209 209 LEU N N 15 123.276 0.000 . . . . . . . 249 LEU N . 27122 1 474 . 1 1 210 210 VAL H H 1 8.112 0.000 . . . . . . . 250 VAL H . 27122 1 475 . 1 1 210 210 VAL CA C 13 64.318 0.000 . . . . . . . 250 VAL CA . 27122 1 476 . 1 1 210 210 VAL CB C 13 27.234 0.000 . . . . . . . 250 VAL CB . 27122 1 477 . 1 1 210 210 VAL N N 15 118.383 0.000 . . . . . . . 250 VAL N . 27122 1 478 . 1 1 211 211 ALA H H 1 7.722 0.000 . . . . . . . 251 ALA H . 27122 1 479 . 1 1 211 211 ALA CA C 13 51.800 0.000 . . . . . . . 251 ALA CA . 27122 1 480 . 1 1 211 211 ALA CB C 13 14.159 0.000 . . . . . . . 251 ALA CB . 27122 1 481 . 1 1 211 211 ALA N N 15 121.497 0.000 . . . . . . . 251 ALA N . 27122 1 482 . 1 1 212 212 GLU H H 1 7.847 0.000 . . . . . . . 252 GLU H . 27122 1 483 . 1 1 212 212 GLU CA C 13 55.037 0.000 . . . . . . . 252 GLU CA . 27122 1 484 . 1 1 212 212 GLU CB C 13 24.842 0.000 . . . . . . . 252 GLU CB . 27122 1 485 . 1 1 212 212 GLU N N 15 119.799 0.000 . . . . . . . 252 GLU N . 27122 1 486 . 1 1 213 213 VAL H H 1 7.528 0.000 . . . . . . . 253 VAL H . 27122 1 487 . 1 1 213 213 VAL CA C 13 61.468 0.000 . . . . . . . 253 VAL CA . 27122 1 488 . 1 1 213 213 VAL N N 15 116.317 0.000 . . . . . . . 253 VAL N . 27122 1 489 . 1 1 216 216 SER H H 1 7.663 0.000 . . . . . . . 256 SER H . 27122 1 490 . 1 1 216 216 SER CA C 13 54.171 0.000 . . . . . . . 256 SER CA . 27122 1 491 . 1 1 216 216 SER CB C 13 59.757 0.000 . . . . . . . 256 SER CB . 27122 1 492 . 1 1 216 216 SER N N 15 118.382 0.000 . . . . . . . 256 SER N . 27122 1 493 . 1 1 220 220 ALA CA C 13 49.666 0.000 . . . . . . . 260 ALA CA . 27122 1 494 . 1 1 220 220 ALA CB C 13 15.476 0.000 . . . . . . . 260 ALA CB . 27122 1 495 . 1 1 224 224 GLY H H 1 7.961 0.000 . . . . . . . 264 GLY H . 27122 1 496 . 1 1 224 224 GLY CA C 13 41.107 0.000 . . . . . . . 264 GLY CA . 27122 1 497 . 1 1 224 224 GLY N N 15 109.746 0.000 . . . . . . . 264 GLY N . 27122 1 498 . 1 1 227 227 VAL H H 1 7.552 0.000 . . . . . . . 267 VAL H . 27122 1 499 . 1 1 227 227 VAL CA C 13 55.748 0.000 . . . . . . . 267 VAL CA . 27122 1 500 . 1 1 227 227 VAL CB C 13 24.648 0.000 . . . . . . . 267 VAL CB . 27122 1 501 . 1 1 227 227 VAL N N 15 120.050 0.000 . . . . . . . 267 VAL N . 27122 1 502 . 1 1 229 229 HIS H H 1 8.573 0.000 . . . . . . . 269 HIS H . 27122 1 503 . 1 1 229 229 HIS CA C 13 51.481 0.000 . . . . . . . 269 HIS CA . 27122 1 504 . 1 1 229 229 HIS CB C 13 25.359 0.000 . . . . . . . 269 HIS CB . 27122 1 505 . 1 1 229 229 HIS N N 15 122.555 0.000 . . . . . . . 269 HIS N . 27122 1 506 . 1 1 230 230 CYS H H 1 7.406 0.000 . . . . . . . 270 CYS H . 27122 1 507 . 1 1 230 230 CYS CA C 13 53.873 0.000 . . . . . . . 270 CYS CA . 27122 1 508 . 1 1 230 230 CYS CB C 13 22.708 0.000 . . . . . . . 270 CYS CB . 27122 1 509 . 1 1 230 230 CYS N N 15 115.565 0.000 . . . . . . . 270 CYS N . 27122 1 510 . 1 1 231 231 SER H H 1 7.430 0.000 . . . . . . . 271 SER H . 27122 1 511 . 1 1 231 231 SER CA C 13 60.009 0.000 . . . . . . . 271 SER CA . 27122 1 512 . 1 1 231 231 SER N N 15 119.330 0.000 . . . . . . . 271 SER N . 27122 1 513 . 1 1 238 238 GLY H H 1 6.328 0.000 . . . . . . . 278 GLY H . 27122 1 514 . 1 1 238 238 GLY CA C 13 44.823 0.000 . . . . . . . 278 GLY CA . 27122 1 515 . 1 1 238 238 GLY N N 15 107.295 0.000 . . . . . . . 278 GLY N . 27122 1 516 . 1 1 239 239 CYS H H 1 8.405 0.000 . . . . . . . 279 CYS H . 27122 1 517 . 1 1 239 239 CYS CA C 13 60.670 0.000 . . . . . . . 279 CYS CA . 27122 1 518 . 1 1 239 239 CYS N N 15 119.788 0.000 . . . . . . . 279 CYS N . 27122 1 519 . 1 1 241 241 ILE H H 1 7.641 0.000 . . . . . . . 281 ILE H . 27122 1 520 . 1 1 241 241 ILE CA C 13 62.900 0.000 . . . . . . . 281 ILE CA . 27122 1 521 . 1 1 241 241 ILE N N 15 118.675 0.000 . . . . . . . 281 ILE N . 27122 1 522 . 1 1 242 242 ALA H H 1 8.404 0.000 . . . . . . . 282 ALA H . 27122 1 523 . 1 1 242 242 ALA CA C 13 51.686 0.000 . . . . . . . 282 ALA CA . 27122 1 524 . 1 1 242 242 ALA N N 15 117.665 0.000 . . . . . . . 282 ALA N . 27122 1 525 . 1 1 244 244 ARG H H 1 7.454 0.000 . . . . . . . 284 ARG H . 27122 1 526 . 1 1 244 244 ARG CA C 13 58.335 0.000 . . . . . . . 284 ARG CA . 27122 1 527 . 1 1 244 244 ARG CB C 13 24.518 0.000 . . . . . . . 284 ARG CB . 27122 1 528 . 1 1 244 244 ARG N N 15 122.896 0.000 . . . . . . . 284 ARG N . 27122 1 529 . 1 1 245 245 ILE H H 1 8.193 0.000 . . . . . . . 285 ILE H . 27122 1 530 . 1 1 245 245 ILE CA C 13 61.969 0.000 . . . . . . . 285 ILE CA . 27122 1 531 . 1 1 245 245 ILE CB C 13 34.984 0.000 . . . . . . . 285 ILE CB . 27122 1 532 . 1 1 245 245 ILE N N 15 117.933 0.000 . . . . . . . 285 ILE N . 27122 1 533 . 1 1 246 246 GLY H H 1 8.549 0.000 . . . . . . . 286 GLY H . 27122 1 534 . 1 1 246 246 GLY CA C 13 44.663 0.000 . . . . . . . 286 GLY CA . 27122 1 535 . 1 1 246 246 GLY N N 15 108.874 0.000 . . . . . . . 286 GLY N . 27122 1 536 . 1 1 248 248 GLN H H 1 7.647 0.000 . . . . . . . 288 GLN H . 27122 1 537 . 1 1 248 248 GLN CA C 13 56.041 0.000 . . . . . . . 288 GLN CA . 27122 1 538 . 1 1 248 248 GLN CB C 13 24.712 0.000 . . . . . . . 288 GLN CB . 27122 1 539 . 1 1 248 248 GLN N N 15 119.455 0.000 . . . . . . . 288 GLN N . 27122 1 540 . 1 1 249 249 GLN H H 1 8.396 0.000 . . . . . . . 289 GLN H . 27122 1 541 . 1 1 249 249 GLN CA C 13 57.382 0.000 . . . . . . . 289 GLN CA . 27122 1 542 . 1 1 249 249 GLN N N 15 119.852 0.000 . . . . . . . 289 GLN N . 27122 1 543 . 1 1 251 251 LYS H H 1 8.400 0.000 . . . . . . . 291 LYS H . 27122 1 544 . 1 1 251 251 LYS CA C 13 56.285 0.000 . . . . . . . 291 LYS CA . 27122 1 545 . 1 1 251 251 LYS N N 15 119.524 0.000 . . . . . . . 291 LYS N . 27122 1 546 . 1 1 252 252 ALA H H 1 7.682 0.000 . . . . . . . 292 ALA H . 27122 1 547 . 1 1 252 252 ALA CA C 13 51.321 0.000 . . . . . . . 292 ALA CA . 27122 1 548 . 1 1 252 252 ALA CB C 13 16.565 0.000 . . . . . . . 292 ALA CB . 27122 1 549 . 1 1 252 252 ALA N N 15 117.808 0.000 . . . . . . . 292 ALA N . 27122 1 550 . 1 1 253 253 ARG H H 1 8.588 0.000 . . . . . . . 293 ARG H . 27122 1 551 . 1 1 253 253 ARG CA C 13 52.645 0.000 . . . . . . . 293 ARG CA . 27122 1 552 . 1 1 253 253 ARG CB C 13 29.174 0.000 . . . . . . . 293 ARG CB . 27122 1 553 . 1 1 253 253 ARG N N 15 112.705 0.000 . . . . . . . 293 ARG N . 27122 1 554 . 1 1 254 254 GLY H H 1 8.057 0.000 . . . . . . . 294 GLY H . 27122 1 555 . 1 1 254 254 GLY CA C 13 43.250 0.000 . . . . . . . 294 GLY CA . 27122 1 556 . 1 1 254 254 GLY N N 15 108.513 0.000 . . . . . . . 294 GLY N . 27122 1 557 . 1 1 255 255 GLU H H 1 7.356 0.000 . . . . . . . 295 GLU H . 27122 1 558 . 1 1 255 255 GLU CA C 13 50.899 0.000 . . . . . . . 295 GLU CA . 27122 1 559 . 1 1 255 255 GLU CB C 13 29.562 0.000 . . . . . . . 295 GLU CB . 27122 1 560 . 1 1 255 255 GLU N N 15 117.218 0.000 . . . . . . . 295 GLU N . 27122 1 561 . 1 1 256 256 VAL H H 1 8.948 0.000 . . . . . . . 296 VAL H . 27122 1 562 . 1 1 256 256 VAL CA C 13 55.152 0.000 . . . . . . . 296 VAL CA . 27122 1 563 . 1 1 256 256 VAL CB C 13 31.120 0.000 . . . . . . . 296 VAL CB . 27122 1 564 . 1 1 256 256 VAL N N 15 118.682 0.000 . . . . . . . 296 VAL N . 27122 1 565 . 1 1 257 257 ASP H H 1 8.200 0.000 . . . . . . . 297 ASP H . 27122 1 566 . 1 1 257 257 ASP CA C 13 48.084 0.000 . . . . . . . 297 ASP CA . 27122 1 567 . 1 1 257 257 ASP CB C 13 36.657 0.000 . . . . . . . 297 ASP CB . 27122 1 568 . 1 1 257 257 ASP N N 15 128.562 0.000 . . . . . . . 297 ASP N . 27122 1 569 . 1 1 258 258 ILE H H 1 7.876 0.000 . . . . . . . 298 ILE H . 27122 1 570 . 1 1 258 258 ILE CA C 13 63.159 0.000 . . . . . . . 298 ILE CA . 27122 1 571 . 1 1 258 258 ILE CB C 13 36.603 0.000 . . . . . . . 298 ILE CB . 27122 1 572 . 1 1 258 258 ILE N N 15 126.047 0.000 . . . . . . . 298 ILE N . 27122 1 573 . 1 1 259 259 LEU H H 1 9.311 0.000 . . . . . . . 299 LEU H . 27122 1 574 . 1 1 259 259 LEU CA C 13 55.471 0.000 . . . . . . . 299 LEU CA . 27122 1 575 . 1 1 259 259 LEU CB C 13 37.715 0.000 . . . . . . . 299 LEU CB . 27122 1 576 . 1 1 259 259 LEU N N 15 124.184 0.000 . . . . . . . 299 LEU N . 27122 1 577 . 1 1 260 260 GLY H H 1 8.374 0.000 . . . . . . . 300 GLY H . 27122 1 578 . 1 1 260 260 GLY CA C 13 44.048 0.000 . . . . . . . 300 GLY CA . 27122 1 579 . 1 1 260 260 GLY N N 15 106.840 0.000 . . . . . . . 300 GLY N . 27122 1 580 . 1 1 261 261 ILE H H 1 8.271 0.000 . . . . . . . 301 ILE H . 27122 1 581 . 1 1 261 261 ILE CA C 13 62.562 0.000 . . . . . . . 301 ILE CA . 27122 1 582 . 1 1 261 261 ILE N N 15 123.638 0.000 . . . . . . . 301 ILE N . 27122 1 583 . 1 1 262 262 VAL H H 1 8.479 0.000 . . . . . . . 302 VAL H . 27122 1 584 . 1 1 262 262 VAL CA C 13 64.812 0.000 . . . . . . . 302 VAL CA . 27122 1 585 . 1 1 262 262 VAL N N 15 119.986 0.000 . . . . . . . 302 VAL N . 27122 1 586 . 1 1 263 263 CYS H H 1 8.353 0.000 . . . . . . . 303 CYS H . 27122 1 587 . 1 1 263 263 CYS CA C 13 61.741 0.000 . . . . . . . 303 CYS CA . 27122 1 588 . 1 1 263 263 CYS N N 15 118.014 0.000 . . . . . . . 303 CYS N . 27122 1 589 . 1 1 264 264 GLN H H 1 8.003 0.000 . . . . . . . 304 GLN H . 27122 1 590 . 1 1 264 264 GLN CA C 13 55.585 0.000 . . . . . . . 304 GLN CA . 27122 1 591 . 1 1 264 264 GLN CB C 13 37.770 0.000 . . . . . . . 304 GLN CB . 27122 1 592 . 1 1 264 264 GLN N N 15 117.175 0.000 . . . . . . . 304 GLN N . 27122 1 593 . 1 1 265 265 LEU H H 1 8.261 0.000 . . . . . . . 305 LEU H . 27122 1 594 . 1 1 265 265 LEU CA C 13 54.992 0.000 . . . . . . . 305 LEU CA . 27122 1 595 . 1 1 265 265 LEU N N 15 119.566 0.000 . . . . . . . 305 LEU N . 27122 1 596 . 1 1 266 266 ARG H H 1 7.788 0.000 . . . . . . . 306 ARG H . 27122 1 597 . 1 1 266 266 ARG CA C 13 54.970 0.000 . . . . . . . 306 ARG CA . 27122 1 598 . 1 1 266 266 ARG CB C 13 37.554 0.000 . . . . . . . 306 ARG CB . 27122 1 599 . 1 1 266 266 ARG N N 15 116.091 0.000 . . . . . . . 306 ARG N . 27122 1 600 . 1 1 267 267 LEU H H 1 7.289 0.000 . . . . . . . 307 LEU H . 27122 1 601 . 1 1 267 267 LEU CA C 13 54.003 0.000 . . . . . . . 307 LEU CA . 27122 1 602 . 1 1 267 267 LEU CB C 13 37.579 0.000 . . . . . . . 307 LEU CB . 27122 1 603 . 1 1 267 267 LEU N N 15 118.206 0.000 . . . . . . . 307 LEU N . 27122 1 604 . 1 1 268 268 ASP H H 1 7.074 0.000 . . . . . . . 308 ASP H . 27122 1 605 . 1 1 268 268 ASP CA C 13 53.989 0.000 . . . . . . . 308 ASP CA . 27122 1 606 . 1 1 268 268 ASP CB C 13 39.260 0.000 . . . . . . . 308 ASP CB . 27122 1 607 . 1 1 268 268 ASP N N 15 120.024 0.000 . . . . . . . 308 ASP N . 27122 1 608 . 1 1 269 269 ARG H H 1 8.504 0.000 . . . . . . . 309 ARG H . 27122 1 609 . 1 1 269 269 ARG CA C 13 51.974 0.000 . . . . . . . 309 ARG CA . 27122 1 610 . 1 1 269 269 ARG N N 15 122.025 0.000 . . . . . . . 309 ARG N . 27122 1 611 . 1 1 270 270 GLY H H 1 8.821 0.000 . . . . . . . 310 GLY H . 27122 1 612 . 1 1 270 270 GLY CA C 13 43.637 0.000 . . . . . . . 310 GLY CA . 27122 1 613 . 1 1 270 270 GLY N N 15 113.042 0.000 . . . . . . . 310 GLY N . 27122 1 614 . 1 1 271 271 GLY H H 1 7.903 0.000 . . . . . . . 311 GLY H . 27122 1 615 . 1 1 271 271 GLY CA C 13 41.905 0.000 . . . . . . . 311 GLY CA . 27122 1 616 . 1 1 271 271 GLY N N 15 102.743 0.000 . . . . . . . 311 GLY N . 27122 1 617 . 1 1 272 272 MET H H 1 6.387 0.000 . . . . . . . 312 MET H . 27122 1 618 . 1 1 272 272 MET CA C 13 54.236 0.000 . . . . . . . 312 MET CA . 27122 1 619 . 1 1 272 272 MET CB C 13 30.958 0.000 . . . . . . . 312 MET CB . 27122 1 620 . 1 1 272 272 MET N N 15 114.987 0.000 . . . . . . . 312 MET N . 27122 1 621 . 1 1 273 273 ILE H H 1 8.364 0.000 . . . . . . . 313 ILE H . 27122 1 622 . 1 1 273 273 ILE CA C 13 61.627 0.000 . . . . . . . 313 ILE CA . 27122 1 623 . 1 1 273 273 ILE CB C 13 30.855 0.000 . . . . . . . 313 ILE CB . 27122 1 624 . 1 1 273 273 ILE N N 15 114.798 0.000 . . . . . . . 313 ILE N . 27122 1 625 . 1 1 276 276 ALA H H 1 8.861 0.000 . . . . . . . 316 ALA H . 27122 1 626 . 1 1 276 276 ALA CA C 13 50.634 0.000 . . . . . . . 316 ALA CA . 27122 1 627 . 1 1 276 276 ALA CB C 13 13.513 0.000 . . . . . . . 316 ALA CB . 27122 1 628 . 1 1 276 276 ALA N N 15 124.746 0.000 . . . . . . . 316 ALA N . 27122 1 629 . 1 1 277 277 GLU H H 1 8.294 0.000 . . . . . . . 317 GLU H . 27122 1 630 . 1 1 277 277 GLU CA C 13 56.520 0.000 . . . . . . . 317 GLU CA . 27122 1 631 . 1 1 277 277 GLU CB C 13 24.842 0.000 . . . . . . . 317 GLU CB . 27122 1 632 . 1 1 277 277 GLU N N 15 118.887 0.000 . . . . . . . 317 GLU N . 27122 1 633 . 1 1 278 278 GLN H H 1 7.753 0.000 . . . . . . . 318 GLN H . 27122 1 634 . 1 1 278 278 GLN CA C 13 56.064 0.000 . . . . . . . 318 GLN CA . 27122 1 635 . 1 1 278 278 GLN CB C 13 24.777 0.000 . . . . . . . 318 GLN CB . 27122 1 636 . 1 1 278 278 GLN N N 15 121.484 0.000 . . . . . . . 318 GLN N . 27122 1 637 . 1 1 279 279 TYR H H 1 7.486 0.000 . . . . . . . 319 TYR H . 27122 1 638 . 1 1 279 279 TYR CA C 13 58.777 0.000 . . . . . . . 319 TYR CA . 27122 1 639 . 1 1 279 279 TYR CB C 13 35.769 0.000 . . . . . . . 319 TYR CB . 27122 1 640 . 1 1 279 279 TYR N N 15 121.860 0.000 . . . . . . . 319 TYR N . 27122 1 641 . 1 1 282 282 LEU H H 1 8.133 0.000 . . . . . . . 322 LEU H . 27122 1 642 . 1 1 282 282 LEU CA C 13 54.513 0.000 . . . . . . . 322 LEU CA . 27122 1 643 . 1 1 282 282 LEU N N 15 121.424 0.000 . . . . . . . 322 LEU N . 27122 1 644 . 1 1 283 283 HIS H H 1 6.970 0.000 . . . . . . . 323 HIS H . 27122 1 645 . 1 1 283 283 HIS CA C 13 58.658 0.000 . . . . . . . 323 HIS CA . 27122 1 646 . 1 1 283 283 HIS CB C 13 23.872 0.000 . . . . . . . 323 HIS CB . 27122 1 647 . 1 1 283 283 HIS N N 15 115.978 0.000 . . . . . . . 323 HIS N . 27122 1 648 . 1 1 287 287 ALA H H 1 7.950 0.000 . . . . . . . 327 ALA H . 27122 1 649 . 1 1 287 287 ALA CA C 13 52.211 0.000 . . . . . . . 327 ALA CA . 27122 1 650 . 1 1 287 287 ALA N N 15 122.639 0.000 . . . . . . . 327 ALA N . 27122 1 651 . 1 1 288 288 LEU H H 1 7.428 0.000 . . . . . . . 328 LEU H . 27122 1 652 . 1 1 288 288 LEU CA C 13 54.585 0.000 . . . . . . . 328 LEU CA . 27122 1 653 . 1 1 288 288 LEU CB C 13 37.062 0.000 . . . . . . . 328 LEU CB . 27122 1 654 . 1 1 288 288 LEU N N 15 120.960 0.000 . . . . . . . 328 LEU N . 27122 1 655 . 1 1 289 289 TYR H H 1 7.821 0.000 . . . . . . . 329 TYR H . 27122 1 656 . 1 1 289 289 TYR CA C 13 58.435 0.000 . . . . . . . 329 TYR CA . 27122 1 657 . 1 1 289 289 TYR CB C 13 34.282 0.000 . . . . . . . 329 TYR CB . 27122 1 658 . 1 1 289 289 TYR N N 15 120.531 0.000 . . . . . . . 329 TYR N . 27122 1 659 . 1 1 290 290 ALA H H 1 8.467 0.000 . . . . . . . 330 ALA H . 27122 1 660 . 1 1 290 290 ALA CA C 13 51.299 0.000 . . . . . . . 330 ALA CA . 27122 1 661 . 1 1 290 290 ALA CB C 13 15.288 0.000 . . . . . . . 330 ALA CB . 27122 1 662 . 1 1 290 290 ALA N N 15 119.860 0.000 . . . . . . . 330 ALA N . 27122 1 663 . 1 1 291 291 GLY H H 1 7.337 0.000 . . . . . . . 331 GLY H . 27122 1 664 . 1 1 291 291 GLY CA C 13 42.634 0.000 . . . . . . . 331 GLY CA . 27122 1 665 . 1 1 291 291 GLY N N 15 101.870 0.000 . . . . . . . 331 GLY N . 27122 1 666 . 1 1 292 292 GLN H H 1 7.415 0.000 . . . . . . . 332 GLN H . 27122 1 667 . 1 1 292 292 GLN CA C 13 51.804 0.000 . . . . . . . 332 GLN CA . 27122 1 668 . 1 1 292 292 GLN CB C 13 24.906 0.000 . . . . . . . 332 GLN CB . 27122 1 669 . 1 1 292 292 GLN N N 15 117.847 0.000 . . . . . . . 332 GLN N . 27122 1 670 . 1 1 293 293 LEU H H 1 6.783 0.000 . . . . . . . 333 LEU H . 27122 1 671 . 1 1 293 293 LEU CA C 13 49.935 0.000 . . . . . . . 333 LEU CA . 27122 1 672 . 1 1 293 293 LEU CB C 13 36.711 0.000 . . . . . . . 333 LEU CB . 27122 1 673 . 1 1 293 293 LEU N N 15 122.244 0.000 . . . . . . . 333 LEU N . 27122 1 stop_ save_