data_31263 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31263 _Entry.Title ; NMR RDC refinement of the helical domain of the SARS-CoV-2 monomeric Main Protease (MPROH41Q,10-306) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-08-08 _Entry.Accession_date 2025-08-08 _Entry.Last_release_date 2025-09-12 _Entry.Original_release_date 2025-09-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 M. Smith M. J. . . 31263 2 J. Ying J. . . . 31263 3 Y. Shen Y. . . . 31263 4 J. Louis J. M. . . 31263 5 A. Bax A. . . . 31263 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HYDROLASE . 31263 Helical . 31263 NSP5 . 31263 Protease . 31263 SARS-CoV-2 . 31263 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31263 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 152 31263 '15N chemical shifts' 90 31263 '1H chemical shifts' 90 31263 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-09-25 . original BMRB . 31263 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9PYS 'BMRB Entry Tracking System' 31263 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31263 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution Domain Dynamics of Monomeric SARS-CoV-2 Main Protease Revealed by Optimized NMR Residual Dipolar Coupling Measurements. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Smith M. J. . . 31263 1 2 J. Ying J. . . . 31263 1 3 S. Yang S. . . . 31263 1 4 J. Louis J. M. . . 31263 1 5 A. Bax A. . . . 31263 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31263 _Assembly.ID 1 _Assembly.Name '3C-like proteinase nsp5 (E.C.3.4.22.69)' _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 unit_1 1 $entity_1 A A yes . . . . . . 31263 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31263 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SGFRKMAFPSGKVEGCMVQV TCGTTTLNGLWLDDVVYCPR QVICTSEDMLNPNYEDLLIR KSNHNFLVQAGNVQLRVIGH SMQNCVLKLKVDTANPKTPK YKFVRIQPGQTFSVLACYNG SPSGVYQCAMRPNFTIKGSF LNGSCGSVGFNIDYDCVSFC YMHHMELPTGVHAGTDLEGN FYGPFVDRQTAQAAGTDTTI TVNVLAWLYAAVINGDRWFL NRFTTTLNDFNLVAMKYNYE PLTQDHVDILGPLSAQTGIA VLDMCASLKELLQNGMNGRT ILGSALLEDEFTPFDVVRQC SGVTFQ ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 306 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation H41Q _Entity.EC_number 3.4.22.69 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 33815.527 _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 3CL-PRO common 31263 1 3CLp common 31263 1 'Main protease' common 31263 1 Mpro common 31263 1 'Non-structural protein 5' common 31263 1 'SARS coronavirus main proteinase' common 31263 1 nsp5 common 31263 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 31263 1 2 . GLY . 31263 1 3 . PHE . 31263 1 4 . ARG . 31263 1 5 . LYS . 31263 1 6 . MET . 31263 1 7 . ALA . 31263 1 8 . PHE . 31263 1 9 . PRO . 31263 1 10 . SER . 31263 1 11 . GLY . 31263 1 12 . LYS . 31263 1 13 . VAL . 31263 1 14 . GLU . 31263 1 15 . GLY . 31263 1 16 . CYS . 31263 1 17 . MET . 31263 1 18 . VAL . 31263 1 19 . GLN . 31263 1 20 . VAL . 31263 1 21 . THR . 31263 1 22 . CYS . 31263 1 23 . GLY . 31263 1 24 . THR . 31263 1 25 . THR . 31263 1 26 . THR . 31263 1 27 . LEU . 31263 1 28 . ASN . 31263 1 29 . GLY . 31263 1 30 . LEU . 31263 1 31 . TRP . 31263 1 32 . LEU . 31263 1 33 . ASP . 31263 1 34 . ASP . 31263 1 35 . VAL . 31263 1 36 . VAL . 31263 1 37 . TYR . 31263 1 38 . CYS . 31263 1 39 . PRO . 31263 1 40 . ARG . 31263 1 41 . GLN . 31263 1 42 . VAL . 31263 1 43 . ILE . 31263 1 44 . CYS . 31263 1 45 . THR . 31263 1 46 . SER . 31263 1 47 . GLU . 31263 1 48 . ASP . 31263 1 49 . MET . 31263 1 50 . LEU . 31263 1 51 . ASN . 31263 1 52 . PRO . 31263 1 53 . ASN . 31263 1 54 . TYR . 31263 1 55 . GLU . 31263 1 56 . ASP . 31263 1 57 . LEU . 31263 1 58 . LEU . 31263 1 59 . ILE . 31263 1 60 . ARG . 31263 1 61 . LYS . 31263 1 62 . SER . 31263 1 63 . ASN . 31263 1 64 . HIS . 31263 1 65 . ASN . 31263 1 66 . PHE . 31263 1 67 . LEU . 31263 1 68 . VAL . 31263 1 69 . GLN . 31263 1 70 . ALA . 31263 1 71 . GLY . 31263 1 72 . ASN . 31263 1 73 . VAL . 31263 1 74 . GLN . 31263 1 75 . LEU . 31263 1 76 . ARG . 31263 1 77 . VAL . 31263 1 78 . ILE . 31263 1 79 . GLY . 31263 1 80 . HIS . 31263 1 81 . SER . 31263 1 82 . MET . 31263 1 83 . GLN . 31263 1 84 . ASN . 31263 1 85 . CYS . 31263 1 86 . VAL . 31263 1 87 . LEU . 31263 1 88 . LYS . 31263 1 89 . LEU . 31263 1 90 . LYS . 31263 1 91 . VAL . 31263 1 92 . ASP . 31263 1 93 . THR . 31263 1 94 . ALA . 31263 1 95 . ASN . 31263 1 96 . PRO . 31263 1 97 . LYS . 31263 1 98 . THR . 31263 1 99 . PRO . 31263 1 100 . LYS . 31263 1 101 . TYR . 31263 1 102 . LYS . 31263 1 103 . PHE . 31263 1 104 . VAL . 31263 1 105 . ARG . 31263 1 106 . ILE . 31263 1 107 . GLN . 31263 1 108 . PRO . 31263 1 109 . GLY . 31263 1 110 . GLN . 31263 1 111 . THR . 31263 1 112 . PHE . 31263 1 113 . SER . 31263 1 114 . VAL . 31263 1 115 . LEU . 31263 1 116 . ALA . 31263 1 117 . CYS . 31263 1 118 . TYR . 31263 1 119 . ASN . 31263 1 120 . GLY . 31263 1 121 . SER . 31263 1 122 . PRO . 31263 1 123 . SER . 31263 1 124 . GLY . 31263 1 125 . VAL . 31263 1 126 . TYR . 31263 1 127 . GLN . 31263 1 128 . CYS . 31263 1 129 . ALA . 31263 1 130 . MET . 31263 1 131 . ARG . 31263 1 132 . PRO . 31263 1 133 . ASN . 31263 1 134 . PHE . 31263 1 135 . THR . 31263 1 136 . ILE . 31263 1 137 . LYS . 31263 1 138 . GLY . 31263 1 139 . SER . 31263 1 140 . PHE . 31263 1 141 . LEU . 31263 1 142 . ASN . 31263 1 143 . GLY . 31263 1 144 . SER . 31263 1 145 . CYS . 31263 1 146 . GLY . 31263 1 147 . SER . 31263 1 148 . VAL . 31263 1 149 . GLY . 31263 1 150 . PHE . 31263 1 151 . ASN . 31263 1 152 . ILE . 31263 1 153 . ASP . 31263 1 154 . TYR . 31263 1 155 . ASP . 31263 1 156 . CYS . 31263 1 157 . VAL . 31263 1 158 . SER . 31263 1 159 . PHE . 31263 1 160 . CYS . 31263 1 161 . TYR . 31263 1 162 . MET . 31263 1 163 . HIS . 31263 1 164 . HIS . 31263 1 165 . MET . 31263 1 166 . GLU . 31263 1 167 . LEU . 31263 1 168 . PRO . 31263 1 169 . THR . 31263 1 170 . GLY . 31263 1 171 . VAL . 31263 1 172 . HIS . 31263 1 173 . ALA . 31263 1 174 . GLY . 31263 1 175 . THR . 31263 1 176 . ASP . 31263 1 177 . LEU . 31263 1 178 . GLU . 31263 1 179 . GLY . 31263 1 180 . ASN . 31263 1 181 . PHE . 31263 1 182 . TYR . 31263 1 183 . GLY . 31263 1 184 . PRO . 31263 1 185 . PHE . 31263 1 186 . VAL . 31263 1 187 . ASP . 31263 1 188 . ARG . 31263 1 189 . GLN . 31263 1 190 . THR . 31263 1 191 . ALA . 31263 1 192 . GLN . 31263 1 193 . ALA . 31263 1 194 . ALA . 31263 1 195 . GLY . 31263 1 196 . THR . 31263 1 197 . ASP . 31263 1 198 . THR . 31263 1 199 . THR . 31263 1 200 . ILE . 31263 1 201 . THR . 31263 1 202 . VAL . 31263 1 203 . ASN . 31263 1 204 . VAL . 31263 1 205 . LEU . 31263 1 206 . ALA . 31263 1 207 . TRP . 31263 1 208 . LEU . 31263 1 209 . TYR . 31263 1 210 . ALA . 31263 1 211 . ALA . 31263 1 212 . VAL . 31263 1 213 . ILE . 31263 1 214 . ASN . 31263 1 215 . GLY . 31263 1 216 . ASP . 31263 1 217 . ARG . 31263 1 218 . TRP . 31263 1 219 . PHE . 31263 1 220 . LEU . 31263 1 221 . ASN . 31263 1 222 . ARG . 31263 1 223 . PHE . 31263 1 224 . THR . 31263 1 225 . THR . 31263 1 226 . THR . 31263 1 227 . LEU . 31263 1 228 . ASN . 31263 1 229 . ASP . 31263 1 230 . PHE . 31263 1 231 . ASN . 31263 1 232 . LEU . 31263 1 233 . VAL . 31263 1 234 . ALA . 31263 1 235 . MET . 31263 1 236 . LYS . 31263 1 237 . TYR . 31263 1 238 . ASN . 31263 1 239 . TYR . 31263 1 240 . GLU . 31263 1 241 . PRO . 31263 1 242 . LEU . 31263 1 243 . THR . 31263 1 244 . GLN . 31263 1 245 . ASP . 31263 1 246 . HIS . 31263 1 247 . VAL . 31263 1 248 . ASP . 31263 1 249 . ILE . 31263 1 250 . LEU . 31263 1 251 . GLY . 31263 1 252 . PRO . 31263 1 253 . LEU . 31263 1 254 . SER . 31263 1 255 . ALA . 31263 1 256 . GLN . 31263 1 257 . THR . 31263 1 258 . GLY . 31263 1 259 . ILE . 31263 1 260 . ALA . 31263 1 261 . VAL . 31263 1 262 . LEU . 31263 1 263 . ASP . 31263 1 264 . MET . 31263 1 265 . CYS . 31263 1 266 . ALA . 31263 1 267 . SER . 31263 1 268 . LEU . 31263 1 269 . LYS . 31263 1 270 . GLU . 31263 1 271 . LEU . 31263 1 272 . LEU . 31263 1 273 . GLN . 31263 1 274 . ASN . 31263 1 275 . GLY . 31263 1 276 . MET . 31263 1 277 . ASN . 31263 1 278 . GLY . 31263 1 279 . ARG . 31263 1 280 . THR . 31263 1 281 . ILE . 31263 1 282 . LEU . 31263 1 283 . GLY . 31263 1 284 . SER . 31263 1 285 . ALA . 31263 1 286 . LEU . 31263 1 287 . LEU . 31263 1 288 . GLU . 31263 1 289 . ASP . 31263 1 290 . GLU . 31263 1 291 . PHE . 31263 1 292 . THR . 31263 1 293 . PRO . 31263 1 294 . PHE . 31263 1 295 . ASP . 31263 1 296 . VAL . 31263 1 297 . VAL . 31263 1 298 . ARG . 31263 1 299 . GLN . 31263 1 300 . CYS . 31263 1 301 . SER . 31263 1 302 . GLY . 31263 1 303 . VAL . 31263 1 304 . THR . 31263 1 305 . PHE . 31263 1 306 . GLN . 31263 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 . SER 1 1 31263 1 . GLY 2 2 31263 1 . PHE 3 3 31263 1 . ARG 4 4 31263 1 . LYS 5 5 31263 1 . MET 6 6 31263 1 . ALA 7 7 31263 1 . PHE 8 8 31263 1 . PRO 9 9 31263 1 . SER 10 10 31263 1 . GLY 11 11 31263 1 . LYS 12 12 31263 1 . VAL 13 13 31263 1 . GLU 14 14 31263 1 . GLY 15 15 31263 1 . CYS 16 16 31263 1 . MET 17 17 31263 1 . VAL 18 18 31263 1 . GLN 19 19 31263 1 . VAL 20 20 31263 1 . THR 21 21 31263 1 . CYS 22 22 31263 1 . GLY 23 23 31263 1 . THR 24 24 31263 1 . THR 25 25 31263 1 . THR 26 26 31263 1 . LEU 27 27 31263 1 . ASN 28 28 31263 1 . GLY 29 29 31263 1 . LEU 30 30 31263 1 . TRP 31 31 31263 1 . LEU 32 32 31263 1 . ASP 33 33 31263 1 . ASP 34 34 31263 1 . VAL 35 35 31263 1 . VAL 36 36 31263 1 . TYR 37 37 31263 1 . CYS 38 38 31263 1 . PRO 39 39 31263 1 . ARG 40 40 31263 1 . GLN 41 41 31263 1 . VAL 42 42 31263 1 . ILE 43 43 31263 1 . CYS 44 44 31263 1 . THR 45 45 31263 1 . SER 46 46 31263 1 . GLU 47 47 31263 1 . ASP 48 48 31263 1 . MET 49 49 31263 1 . LEU 50 50 31263 1 . ASN 51 51 31263 1 . PRO 52 52 31263 1 . ASN 53 53 31263 1 . TYR 54 54 31263 1 . GLU 55 55 31263 1 . ASP 56 56 31263 1 . LEU 57 57 31263 1 . LEU 58 58 31263 1 . ILE 59 59 31263 1 . ARG 60 60 31263 1 . LYS 61 61 31263 1 . SER 62 62 31263 1 . ASN 63 63 31263 1 . HIS 64 64 31263 1 . ASN 65 65 31263 1 . PHE 66 66 31263 1 . LEU 67 67 31263 1 . VAL 68 68 31263 1 . GLN 69 69 31263 1 . ALA 70 70 31263 1 . GLY 71 71 31263 1 . ASN 72 72 31263 1 . VAL 73 73 31263 1 . GLN 74 74 31263 1 . LEU 75 75 31263 1 . ARG 76 76 31263 1 . VAL 77 77 31263 1 . ILE 78 78 31263 1 . GLY 79 79 31263 1 . HIS 80 80 31263 1 . SER 81 81 31263 1 . MET 82 82 31263 1 . GLN 83 83 31263 1 . ASN 84 84 31263 1 . CYS 85 85 31263 1 . VAL 86 86 31263 1 . LEU 87 87 31263 1 . LYS 88 88 31263 1 . LEU 89 89 31263 1 . LYS 90 90 31263 1 . VAL 91 91 31263 1 . ASP 92 92 31263 1 . THR 93 93 31263 1 . ALA 94 94 31263 1 . ASN 95 95 31263 1 . PRO 96 96 31263 1 . LYS 97 97 31263 1 . THR 98 98 31263 1 . PRO 99 99 31263 1 . LYS 100 100 31263 1 . TYR 101 101 31263 1 . LYS 102 102 31263 1 . PHE 103 103 31263 1 . VAL 104 104 31263 1 . ARG 105 105 31263 1 . ILE 106 106 31263 1 . GLN 107 107 31263 1 . PRO 108 108 31263 1 . GLY 109 109 31263 1 . GLN 110 110 31263 1 . THR 111 111 31263 1 . PHE 112 112 31263 1 . SER 113 113 31263 1 . VAL 114 114 31263 1 . LEU 115 115 31263 1 . ALA 116 116 31263 1 . CYS 117 117 31263 1 . TYR 118 118 31263 1 . ASN 119 119 31263 1 . GLY 120 120 31263 1 . SER 121 121 31263 1 . PRO 122 122 31263 1 . SER 123 123 31263 1 . GLY 124 124 31263 1 . VAL 125 125 31263 1 . TYR 126 126 31263 1 . GLN 127 127 31263 1 . CYS 128 128 31263 1 . ALA 129 129 31263 1 . MET 130 130 31263 1 . ARG 131 131 31263 1 . PRO 132 132 31263 1 . ASN 133 133 31263 1 . PHE 134 134 31263 1 . THR 135 135 31263 1 . ILE 136 136 31263 1 . LYS 137 137 31263 1 . GLY 138 138 31263 1 . SER 139 139 31263 1 . PHE 140 140 31263 1 . LEU 141 141 31263 1 . ASN 142 142 31263 1 . GLY 143 143 31263 1 . SER 144 144 31263 1 . CYS 145 145 31263 1 . GLY 146 146 31263 1 . SER 147 147 31263 1 . VAL 148 148 31263 1 . GLY 149 149 31263 1 . PHE 150 150 31263 1 . ASN 151 151 31263 1 . ILE 152 152 31263 1 . ASP 153 153 31263 1 . TYR 154 154 31263 1 . ASP 155 155 31263 1 . CYS 156 156 31263 1 . VAL 157 157 31263 1 . SER 158 158 31263 1 . PHE 159 159 31263 1 . CYS 160 160 31263 1 . TYR 161 161 31263 1 . MET 162 162 31263 1 . HIS 163 163 31263 1 . HIS 164 164 31263 1 . MET 165 165 31263 1 . GLU 166 166 31263 1 . LEU 167 167 31263 1 . PRO 168 168 31263 1 . THR 169 169 31263 1 . GLY 170 170 31263 1 . VAL 171 171 31263 1 . HIS 172 172 31263 1 . ALA 173 173 31263 1 . GLY 174 174 31263 1 . THR 175 175 31263 1 . ASP 176 176 31263 1 . LEU 177 177 31263 1 . GLU 178 178 31263 1 . GLY 179 179 31263 1 . ASN 180 180 31263 1 . PHE 181 181 31263 1 . TYR 182 182 31263 1 . GLY 183 183 31263 1 . PRO 184 184 31263 1 . PHE 185 185 31263 1 . VAL 186 186 31263 1 . ASP 187 187 31263 1 . ARG 188 188 31263 1 . GLN 189 189 31263 1 . THR 190 190 31263 1 . ALA 191 191 31263 1 . GLN 192 192 31263 1 . ALA 193 193 31263 1 . ALA 194 194 31263 1 . GLY 195 195 31263 1 . THR 196 196 31263 1 . ASP 197 197 31263 1 . THR 198 198 31263 1 . THR 199 199 31263 1 . ILE 200 200 31263 1 . THR 201 201 31263 1 . VAL 202 202 31263 1 . ASN 203 203 31263 1 . VAL 204 204 31263 1 . LEU 205 205 31263 1 . ALA 206 206 31263 1 . TRP 207 207 31263 1 . LEU 208 208 31263 1 . TYR 209 209 31263 1 . ALA 210 210 31263 1 . ALA 211 211 31263 1 . VAL 212 212 31263 1 . ILE 213 213 31263 1 . ASN 214 214 31263 1 . GLY 215 215 31263 1 . ASP 216 216 31263 1 . ARG 217 217 31263 1 . TRP 218 218 31263 1 . PHE 219 219 31263 1 . LEU 220 220 31263 1 . ASN 221 221 31263 1 . ARG 222 222 31263 1 . PHE 223 223 31263 1 . THR 224 224 31263 1 . THR 225 225 31263 1 . THR 226 226 31263 1 . LEU 227 227 31263 1 . ASN 228 228 31263 1 . ASP 229 229 31263 1 . PHE 230 230 31263 1 . ASN 231 231 31263 1 . LEU 232 232 31263 1 . VAL 233 233 31263 1 . ALA 234 234 31263 1 . MET 235 235 31263 1 . LYS 236 236 31263 1 . TYR 237 237 31263 1 . ASN 238 238 31263 1 . TYR 239 239 31263 1 . GLU 240 240 31263 1 . PRO 241 241 31263 1 . LEU 242 242 31263 1 . THR 243 243 31263 1 . GLN 244 244 31263 1 . ASP 245 245 31263 1 . HIS 246 246 31263 1 . VAL 247 247 31263 1 . ASP 248 248 31263 1 . ILE 249 249 31263 1 . LEU 250 250 31263 1 . GLY 251 251 31263 1 . PRO 252 252 31263 1 . LEU 253 253 31263 1 . SER 254 254 31263 1 . ALA 255 255 31263 1 . GLN 256 256 31263 1 . THR 257 257 31263 1 . GLY 258 258 31263 1 . ILE 259 259 31263 1 . ALA 260 260 31263 1 . VAL 261 261 31263 1 . LEU 262 262 31263 1 . ASP 263 263 31263 1 . MET 264 264 31263 1 . CYS 265 265 31263 1 . ALA 266 266 31263 1 . SER 267 267 31263 1 . LEU 268 268 31263 1 . LYS 269 269 31263 1 . GLU 270 270 31263 1 . LEU 271 271 31263 1 . LEU 272 272 31263 1 . GLN 273 273 31263 1 . ASN 274 274 31263 1 . GLY 275 275 31263 1 . MET 276 276 31263 1 . ASN 277 277 31263 1 . GLY 278 278 31263 1 . ARG 279 279 31263 1 . THR 280 280 31263 1 . ILE 281 281 31263 1 . LEU 282 282 31263 1 . GLY 283 283 31263 1 . SER 284 284 31263 1 . ALA 285 285 31263 1 . LEU 286 286 31263 1 . LEU 287 287 31263 1 . GLU 288 288 31263 1 . ASP 289 289 31263 1 . GLU 290 290 31263 1 . PHE 291 291 31263 1 . THR 292 292 31263 1 . PRO 293 293 31263 1 . PHE 294 294 31263 1 . ASP 295 295 31263 1 . VAL 296 296 31263 1 . VAL 297 297 31263 1 . ARG 298 298 31263 1 . GLN 299 299 31263 1 . CYS 300 300 31263 1 . SER 301 301 31263 1 . GLY 302 302 31263 1 . VAL 303 303 31263 1 . THR 304 304 31263 1 . PHE 305 305 31263 1 . GLN 306 306 31263 1 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 31263 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 2697049 organism . 'Severe acute respiratory syndrome coronavirus 2' '2019-nCoV, SARS-CoV-2' . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . 'rep, 1a-1b' . 31263 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 31263 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 31263 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31263 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 20 mM sodium chloride, 0.02 % sodium azide, 25 mM HEPES, 1 mM TCEP, 500 uM [U-13C; U-15N; U-2H] MPro(10-306,H41Q), 97% H2O / 3% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '97% H2O / 3% 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 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31263 1 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 31263 1 3 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 31263 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31263 1 5 MPro(10-306,H41Q) '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 500 . . uM . . . . 31263 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31263 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 20 mM sodium chloride, 0.02 % sodium azide, 25 mM HEPES, 1 mM TCEP, 500 uM [U-13C; U-15N; U-2H] MPro(10-306,H41Q), 13 mg/mL Pf1 phage, 97% H2O / 3% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '97% H2O / 3% 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 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31263 2 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 31263 2 3 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 31263 2 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31263 2 5 MPro(10-306,H41Q) '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 500 . . uM . . . . 31263 2 6 'Pf1 phage' 'natural abundance' . . . . . . 13 . . mg/mL . . . . 31263 2 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 31263 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 20 . mM 31263 1 pH 6.9 . pH 31263 1 pressure 1 . bar 31263 1 temperature 288 . K 31263 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 31263 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 20 . mM 31263 2 pH 6.9 . pH 31263 2 pressure 1 . bar 31263 2 temperature 298 . K 31263 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31263 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31263 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31263 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31263 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31263 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31263 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31263 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31263 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31263 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31263 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31263 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 31263 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 800 . . . 31263 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 600 . . . 31263 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 31263 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY-HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31263 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31263 1 3 '3D HNCB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31263 1 4 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31263 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31263 1 6 '4D 1H-15N TROSY-NOESY-TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31263 1 7 '2D 1H-15N ARTSY' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31263 1 8 "2D 1H-15N QJNC'" no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31263 1 9 '3D TATER-HNCO' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31263 1 10 "3D QJCAC' HNCO" no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31263 1 11 '3D ARTSY-HNCO' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31263 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31263 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 'Deuterium Oxide' protons . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31263 1 H 1 'Deuterium Oxide' protons . . . . ppm 0.000 internal direct 1.0 . . . . . 31263 1 N 15 'Deuterium Oxide' protons . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31263 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31263 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY-HSQC' . . . 31263 1 2 '3D HNCA' . . . 31263 1 3 '3D HNCB' . . . 31263 1 4 '3D HN(COCA)CB' . . . 31263 1 5 '3D HNCO' . . . 31263 1 6 '4D 1H-15N TROSY-NOESY-TROSY' . . . 31263 1 7 '2D 1H-15N ARTSY' . . . 31263 1 8 "2D 1H-15N QJNC'" . . . 31263 1 9 '3D TATER-HNCO' . . . 31263 1 10 "3D QJCAC' HNCO" . . . 31263 1 11 '3D ARTSY-HNCO' . . . 31263 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 200 200 ILE H H 1 9.56280985 0.04602881267 . 1 . . . . A 200 ILE H . 31263 1 2 . 1 . 1 200 200 ILE CA C 13 60.68375583 0.01103019782 . 1 . . . . A 200 ILE CA . 31263 1 3 . 1 . 1 200 200 ILE CB C 13 34.89775791 . . 1 . . . . A 200 ILE CB . 31263 1 4 . 1 . 1 200 200 ILE N N 15 128.56898 0.363781643 . 1 . . . . A 200 ILE N . 31263 1 5 . 1 . 1 201 201 THR H H 1 7.740942184 0.04718886119 . 1 . . . . A 201 THR H . 31263 1 6 . 1 . 1 201 201 THR CA C 13 66.76978685 0.0926689046 . 1 . . . . A 201 THR CA . 31263 1 7 . 1 . 1 201 201 THR N N 15 129.9719748 0.3927868521 . 1 . . . . A 201 THR N . 31263 1 8 . 1 . 1 202 202 VAL H H 1 9.001712334 0.04188477275 . 1 . . . . A 202 VAL H . 31263 1 9 . 1 . 1 202 202 VAL CA C 13 64.85291886 0.02632756469 . 1 . . . . A 202 VAL CA . 31263 1 10 . 1 . 1 202 202 VAL CB C 13 30.30144133 . . 1 . . . . A 202 VAL CB . 31263 1 11 . 1 . 1 202 202 VAL N N 15 120.1171607 0.2638166555 . 1 . . . . A 202 VAL N . 31263 1 12 . 1 . 1 203 203 ASN H H 1 6.937385533 0.04493460906 . 1 . . . . A 203 ASN H . 31263 1 13 . 1 . 1 203 203 ASN CA C 13 54.38423964 0.004407580762 . 1 . . . . A 203 ASN CA . 31263 1 14 . 1 . 1 203 203 ASN CB C 13 36.44239634 . . 1 . . . . A 203 ASN CB . 31263 1 15 . 1 . 1 203 203 ASN N N 15 122.5905057 0.2888783617 . 1 . . . . A 203 ASN N . 31263 1 16 . 1 . 1 204 204 VAL H H 1 7.616598781 0.04632519586 . 1 . . . . A 204 VAL H . 31263 1 17 . 1 . 1 204 204 VAL CA C 13 65.43906078 0.0148661036 . 1 . . . . A 204 VAL CA . 31263 1 18 . 1 . 1 204 204 VAL N N 15 123.7011313 0.3071080293 . 1 . . . . A 204 VAL N . 31263 1 19 . 1 . 1 214 214 ASN H H 1 7.684923165 0.04302924527 . 1 . . . . A 214 ASN H . 31263 1 20 . 1 . 1 214 214 ASN CA C 13 54.16491716 0.04809130341 . 1 . . . . A 214 ASN CA . 31263 1 21 . 1 . 1 214 214 ASN CB C 13 39.76762864 . . 1 . . . . A 214 ASN CB . 31263 1 22 . 1 . 1 214 214 ASN N N 15 116.860709 0.2255377395 . 1 . . . . A 214 ASN N . 31263 1 23 . 1 . 1 215 215 GLY H H 1 7.860836841 0.04368412987 . 1 . . . . A 215 GLY H . 31263 1 24 . 1 . 1 215 215 GLY CA C 13 45.24207829 0.01986170363 . 1 . . . . A 215 GLY CA . 31263 1 25 . 1 . 1 215 215 GLY N N 15 107.3301208 0.1281943142 . 1 . . . . A 215 GLY N . 31263 1 26 . 1 . 1 216 216 ASP H H 1 8.572142318 0.04607767719 . 1 . . . . A 216 ASP H . 31263 1 27 . 1 . 1 216 216 ASP CA C 13 53.44722437 0.1233409675 . 1 . . . . A 216 ASP CA . 31263 1 28 . 1 . 1 216 216 ASP CB C 13 40.86825816 . . 1 . . . . A 216 ASP CB . 31263 1 29 . 1 . 1 216 216 ASP N N 15 126.3789727 0.3358711883 . 1 . . . . A 216 ASP N . 31263 1 30 . 1 . 1 217 217 ARG H H 1 7.925201675 0.04241862931 . 1 . . . . A 217 ARG H . 31263 1 31 . 1 . 1 217 217 ARG CA C 13 54.2506888 0.009211951836 . 1 . . . . A 217 ARG CA . 31263 1 32 . 1 . 1 217 217 ARG CB C 13 31.37582603 . . 1 . . . . A 217 ARG CB . 31263 1 33 . 1 . 1 217 217 ARG N N 15 115.5847533 0.2053757998 . 1 . . . . A 217 ARG N . 31263 1 34 . 1 . 1 218 218 TRP H H 1 7.431857464 0.04530289821 . 1 . . . . A 218 TRP H . 31263 1 35 . 1 . 1 218 218 TRP CA C 13 58.22372019 0.04371576844 . 1 . . . . A 218 TRP CA . 31263 1 36 . 1 . 1 218 218 TRP CB C 13 27.85575117 . . 1 . . . . A 218 TRP CB . 31263 1 37 . 1 . 1 218 218 TRP N N 15 120.2258185 0.2644898737 . 1 . . . . A 218 TRP N . 31263 1 38 . 1 . 1 220 220 LEU H H 1 6.51703007 0.04472972792 . 1 . . . . A 220 LEU H . 31263 1 39 . 1 . 1 220 220 LEU CA C 13 54.64802458 . . 1 . . . . A 220 LEU CA . 31263 1 40 . 1 . 1 220 220 LEU CB C 13 39.88815002 . . 1 . . . . A 220 LEU CB . 31263 1 41 . 1 . 1 220 220 LEU N N 15 124.7448567 0.3238748679 . 1 . . . . A 220 LEU N . 31263 1 42 . 1 . 1 221 221 ASN H H 1 8.367300982 0.04276405741 . 1 . . . . A 221 ASN H . 31263 1 43 . 1 . 1 221 221 ASN CA C 13 51.75095737 0.02236772611 . 1 . . . . A 221 ASN CA . 31263 1 44 . 1 . 1 221 221 ASN N N 15 122.3334209 0.2829221309 . 1 . . . . A 221 ASN N . 31263 1 45 . 1 . 1 222 222 ARG H H 1 8.101302689 0.04401316493 . 1 . . . . A 222 ARG H . 31263 1 46 . 1 . 1 222 222 ARG CA C 13 54.72264461 0.0197934936 . 1 . . . . A 222 ARG CA . 31263 1 47 . 1 . 1 222 222 ARG CB C 13 28.157788 . . 1 . . . . A 222 ARG CB . 31263 1 48 . 1 . 1 222 222 ARG N N 15 117.5976056 0.2456412089 . 1 . . . . A 222 ARG N . 31263 1 49 . 1 . 1 223 223 PHE H H 1 7.864569515 0.04167805642 . 1 . . . . A 223 PHE H . 31263 1 50 . 1 . 1 223 223 PHE CA C 13 55.8301509 0.006045580695 . 1 . . . . A 223 PHE CA . 31263 1 51 . 1 . 1 223 223 PHE CB C 13 38.80525876 . . 1 . . . . A 223 PHE CB . 31263 1 52 . 1 . 1 223 223 PHE N N 15 121.2792361 0.2746790314 . 1 . . . . A 223 PHE N . 31263 1 53 . 1 . 1 224 224 THR H H 1 8.109880789 0.04238966709 . 1 . . . . A 224 THR H . 31263 1 54 . 1 . 1 224 224 THR CA C 13 61.11332856 0.03832258108 . 1 . . . . A 224 THR CA . 31263 1 55 . 1 . 1 224 224 THR CB C 13 70.20503654 . . 1 . . . . A 224 THR CB . 31263 1 56 . 1 . 1 224 224 THR N N 15 113.1779956 0.1965689252 . 1 . . . . A 224 THR N . 31263 1 57 . 1 . 1 225 225 THR H H 1 7.874196104 0.04097961485 . 1 . . . . A 225 THR H . 31263 1 58 . 1 . 1 225 225 THR CA C 13 59.06458263 0.02031446284 . 1 . . . . A 225 THR CA . 31263 1 59 . 1 . 1 225 225 THR CB C 13 69.50160352 . . 1 . . . . A 225 THR CB . 31263 1 60 . 1 . 1 225 225 THR N N 15 117.5695088 0.2330379325 . 1 . . . . A 225 THR N . 31263 1 61 . 1 . 1 226 226 THR H H 1 8.500430574 0.04054857784 . 1 . . . . A 226 THR H . 31263 1 62 . 1 . 1 226 226 THR CA C 13 59.46525606 0.04653132914 . 1 . . . . A 226 THR CA . 31263 1 63 . 1 . 1 226 226 THR CB C 13 71.46200728 . . 1 . . . . A 226 THR CB . 31263 1 64 . 1 . 1 226 226 THR N N 15 111.7076236 0.1793343729 . 1 . . . . A 226 THR N . 31263 1 65 . 1 . 1 227 227 LEU H H 1 9.247084159 0.04059098114 . 1 . . . . A 227 LEU H . 31263 1 66 . 1 . 1 227 227 LEU CA C 13 58.37264428 0.00169109557 . 1 . . . . A 227 LEU CA . 31263 1 67 . 1 . 1 227 227 LEU CB C 13 40.5864362 . . 1 . . . . A 227 LEU CB . 31263 1 68 . 1 . 1 227 227 LEU N N 15 124.2176357 0.3069339162 . 1 . . . . A 227 LEU N . 31263 1 69 . 1 . 1 228 228 ASN H H 1 8.579466169 0.03636088052 . 1 . . . . A 228 ASN H . 31263 1 70 . 1 . 1 228 228 ASN CA C 13 56.17895447 0.05512676813 . 1 . . . . A 228 ASN CA . 31263 1 71 . 1 . 1 228 228 ASN CB C 13 37.79023462 . . 1 . . . . A 228 ASN CB . 31263 1 72 . 1 . 1 228 228 ASN N N 15 115.4846697 0.1326038004 . 1 . . . . A 228 ASN N . 31263 1 73 . 1 . 1 229 229 ASP H H 1 7.876956042 0.04283646547 . 1 . . . . A 229 ASP H . 31263 1 74 . 1 . 1 229 229 ASP CA C 13 56.9899541 0.006240098203 . 1 . . . . A 229 ASP CA . 31263 1 75 . 1 . 1 229 229 ASP CB C 13 39.77545494 . . 1 . . . . A 229 ASP CB . 31263 1 76 . 1 . 1 229 229 ASP N N 15 119.0783006 0.2417370283 . 1 . . . . A 229 ASP N . 31263 1 77 . 1 . 1 230 230 PHE H H 1 8.548527465 0.04239553965 . 1 . . . . A 230 PHE H . 31263 1 78 . 1 . 1 230 230 PHE CA C 13 62.14693753 0.00636409791 . 1 . . . . A 230 PHE CA . 31263 1 79 . 1 . 1 230 230 PHE CB C 13 38.02339325 . . 1 . . . . A 230 PHE CB . 31263 1 80 . 1 . 1 230 230 PHE N N 15 120.6857543 0.268112643 . 1 . . . . A 230 PHE N . 31263 1 81 . 1 . 1 231 231 ASN H H 1 8.735414838 0.04533495769 . 1 . . . . A 231 ASN H . 31263 1 82 . 1 . 1 231 231 ASN CA C 13 55.06303419 0.001890441947 . 1 . . . . A 231 ASN CA . 31263 1 83 . 1 . 1 231 231 ASN CB C 13 36.85114266 . . 1 . . . . A 231 ASN CB . 31263 1 84 . 1 . 1 231 231 ASN N N 15 119.1818093 0.2465824104 . 1 . . . . A 231 ASN N . 31263 1 85 . 1 . 1 232 232 LEU H H 1 7.504092772 0.04475479204 . 1 . . . . A 232 LEU H . 31263 1 86 . 1 . 1 232 232 LEU CA C 13 57.73003984 0.02786566838 . 1 . . . . A 232 LEU CA . 31263 1 87 . 1 . 1 232 232 LEU CB C 13 41.03215775 . . 1 . . . . A 232 LEU CB . 31263 1 88 . 1 . 1 232 232 LEU N N 15 120.3868371 0.268223126 . 1 . . . . A 232 LEU N . 31263 1 89 . 1 . 1 233 233 VAL H H 1 6.971199034 0.04542171232 . 1 . . . . A 233 VAL H . 31263 1 90 . 1 . 1 233 233 VAL CA C 13 65.15149783 0.07781903293 . 1 . . . . A 233 VAL CA . 31263 1 91 . 1 . 1 233 233 VAL CB C 13 30.71521945 . . 1 . . . . A 233 VAL CB . 31263 1 92 . 1 . 1 233 233 VAL N N 15 119.7699328 0.2574982686 . 1 . . . . A 233 VAL N . 31263 1 93 . 1 . 1 234 234 ALA H H 1 8.414130464 0.04307404529 . 1 . . . . A 234 ALA H . 31263 1 94 . 1 . 1 234 234 ALA CA C 13 55.30423906 0.02129556497 . 1 . . . . A 234 ALA CA . 31263 1 95 . 1 . 1 234 234 ALA CB C 13 16.17983586 . . 1 . . . . A 234 ALA CB . 31263 1 96 . 1 . 1 234 234 ALA N N 15 122.1942219 0.2742433179 . 1 . . . . A 234 ALA N . 31263 1 97 . 1 . 1 235 235 MET H H 1 7.920299322 0.04468259878 . 1 . . . . A 235 MET H . 31263 1 98 . 1 . 1 235 235 MET CA C 13 58.43062898 0.1198269435 . 1 . . . . A 235 MET CA . 31263 1 99 . 1 . 1 235 235 MET CB C 13 31.93620415 . . 1 . . . . A 235 MET CB . 31263 1 100 . 1 . 1 235 235 MET N N 15 114.4569546 0.1940890342 . 1 . . . . A 235 MET N . 31263 1 101 . 1 . 1 236 236 LYS H H 1 7.395939713 0.04544074607 . 1 . . . . A 236 LYS H . 31263 1 102 . 1 . 1 236 236 LYS CA C 13 57.86832439 0.002188930103 . 1 . . . . A 236 LYS CA . 31263 1 103 . 1 . 1 236 236 LYS N N 15 120.4657011 0.2736174893 . 1 . . . . A 236 LYS N . 31263 1 104 . 1 . 1 237 237 TYR H H 1 7.427892718 0.04403655664 . 1 . . . . A 237 TYR H . 31263 1 105 . 1 . 1 237 237 TYR CB C 13 37.9560957 . . 1 . . . . A 237 TYR CB . 31263 1 106 . 1 . 1 237 237 TYR N N 15 116.4184256 0.2075135556 . 1 . . . . A 237 TYR N . 31263 1 107 . 1 . 1 238 238 ASN H H 1 7.91205262 0.04551380978 . 1 . . . . A 238 ASN H . 31263 1 108 . 1 . 1 238 238 ASN CA C 13 54.53800836 0.08525484172 . 1 . . . . A 238 ASN CA . 31263 1 109 . 1 . 1 238 238 ASN CB C 13 36.19545668 . . 1 . . . . A 238 ASN CB . 31263 1 110 . 1 . 1 238 238 ASN N N 15 116.2201653 0.2184524015 . 1 . . . . A 238 ASN N . 31263 1 111 . 1 . 1 239 239 TYR H H 1 8.20593424 0.0560164802 . 1 . . . . A 239 TYR H . 31263 1 112 . 1 . 1 239 239 TYR CA C 13 56.98062756 0.01459235408 . 1 . . . . A 239 TYR CA . 31263 1 113 . 1 . 1 239 239 TYR N N 15 120.7533209 0.3345243436 . 1 . . . . A 239 TYR N . 31263 1 114 . 1 . 1 240 240 GLU H H 1 8.21304865 0.04427666607 . 1 . . . . A 240 GLU H . 31263 1 115 . 1 . 1 240 240 GLU CA C 13 54.09817891 0.01125599592 . 1 . . . . A 240 GLU CA . 31263 1 116 . 1 . 1 240 240 GLU CB C 13 29.77019919 . . 1 . . . . A 240 GLU CB . 31263 1 117 . 1 . 1 240 240 GLU N N 15 122.7505719 0.3131284239 . 1 . . . . A 240 GLU N . 31263 1 118 . 1 . 1 242 242 LEU H H 1 9.589592814 0.04461325956 . 1 . . . . A 242 LEU H . 31263 1 119 . 1 . 1 242 242 LEU CA C 13 53.18264413 0.01195245815 . 1 . . . . A 242 LEU CA . 31263 1 120 . 1 . 1 242 242 LEU CB C 13 44.12924691 . . 1 . . . . A 242 LEU CB . 31263 1 121 . 1 . 1 242 242 LEU N N 15 125.1539656 0.4101555924 . 1 . . . . A 242 LEU N . 31263 1 122 . 1 . 1 243 243 THR H H 1 10.06501716 0.04394921164 . 1 . . . . A 243 THR H . 31263 1 123 . 1 . 1 243 243 THR CA C 13 59.10573459 0.01404599744 . 1 . . . . A 243 THR CA . 31263 1 124 . 1 . 1 243 243 THR CB C 13 71.45316327 . . 1 . . . . A 243 THR CB . 31263 1 125 . 1 . 1 243 243 THR N N 15 118.9226906 0.2863430553 . 1 . . . . A 243 THR N . 31263 1 126 . 1 . 1 244 244 GLN H H 1 8.948277461 0.04192015194 . 1 . . . . A 244 GLN H . 31263 1 127 . 1 . 1 244 244 GLN CA C 13 57.54955224 0.04666527566 . 1 . . . . A 244 GLN CA . 31263 1 128 . 1 . 1 244 244 GLN CB C 13 26.90319835 . . 1 . . . . A 244 GLN CB . 31263 1 129 . 1 . 1 244 244 GLN N N 15 119.9969714 0.2594931982 . 1 . . . . A 244 GLN N . 31263 1 130 . 1 . 1 245 245 ASP H H 1 7.802702343 0.04370727277 . 1 . . . . A 245 ASP H . 31263 1 131 . 1 . 1 245 245 ASP CA C 13 57.34778678 0.1451122036 . 1 . . . . A 245 ASP CA . 31263 1 132 . 1 . 1 245 245 ASP CB C 13 39.38443677 0.09824768 . 1 . . . . A 245 ASP CB . 31263 1 133 . 1 . 1 245 245 ASP N N 15 117.4208791 0.2054000702 . 1 . . . . A 245 ASP N . 31263 1 134 . 1 . 1 246 246 HIS H H 1 7.313873849 0.0450476178 . 1 . . . . A 246 HIS H . 31263 1 135 . 1 . 1 246 246 HIS CA C 13 58.41450203 0.04712621906 . 1 . . . . A 246 HIS CA . 31263 1 136 . 1 . 1 246 246 HIS CB C 13 32.06037934 0.058911345 . 1 . . . . A 246 HIS CB . 31263 1 137 . 1 . 1 246 246 HIS N N 15 119.8159709 0.2667162699 . 1 . . . . A 246 HIS N . 31263 1 138 . 1 . 1 247 247 VAL H H 1 7.571246804 0.04161501743 . 1 . . . . A 247 VAL H . 31263 1 139 . 1 . 1 247 247 VAL CA C 13 66.53147965 0.01573999616 . 1 . . . . A 247 VAL CA . 31263 1 140 . 1 . 1 247 247 VAL CB C 13 30.13691487 . . 1 . . . . A 247 VAL CB . 31263 1 141 . 1 . 1 247 247 VAL N N 15 118.596491 0.2471018494 . 1 . . . . A 247 VAL N . 31263 1 142 . 1 . 1 248 248 ASP H H 1 8.331255403 0.04229412893 . 1 . . . . A 248 ASP H . 31263 1 143 . 1 . 1 248 248 ASP CA C 13 57.24764541 0.01125833716 . 1 . . . . A 248 ASP CA . 31263 1 144 . 1 . 1 248 248 ASP CB C 13 39.27098622 . . 1 . . . . A 248 ASP CB . 31263 1 145 . 1 . 1 248 248 ASP N N 15 120.0686631 0.2555547886 . 1 . . . . A 248 ASP N . 31263 1 146 . 1 . 1 249 249 ILE H H 1 7.999224295 0.04303525166 . 1 . . . . A 249 ILE H . 31263 1 147 . 1 . 1 249 249 ILE CA C 13 64.03614862 0.1071792256 . 1 . . . . A 249 ILE CA . 31263 1 148 . 1 . 1 249 249 ILE CB C 13 37.14765562 . . 1 . . . . A 249 ILE CB . 31263 1 149 . 1 . 1 249 249 ILE N N 15 121.5713586 0.2986057733 . 1 . . . . A 249 ILE N . 31263 1 150 . 1 . 1 250 250 LEU H H 1 7.234565405 0.04524638306 . 1 . . . . A 250 LEU H . 31263 1 151 . 1 . 1 250 250 LEU CA C 13 54.59382692 0.02710453499 . 1 . . . . A 250 LEU CA . 31263 1 152 . 1 . 1 250 250 LEU CB C 13 41.61687259 . . 1 . . . . A 250 LEU CB . 31263 1 153 . 1 . 1 250 250 LEU N N 15 119.0433119 0.2504794877 . 1 . . . . A 250 LEU N . 31263 1 154 . 1 . 1 251 251 GLY H H 1 7.810691808 0.04597075554 . 1 . . . . A 251 GLY H . 31263 1 155 . 1 . 1 251 251 GLY CA C 13 48.07330157 0.01516149722 . 1 . . . . A 251 GLY CA . 31263 1 156 . 1 . 1 251 251 GLY N N 15 108.8772802 0.1884173903 . 1 . . . . A 251 GLY N . 31263 1 157 . 1 . 1 254 254 SER H H 1 7.766544135 0.02310269552 . 1 . . . . A 254 SER H . 31263 1 158 . 1 . 1 254 254 SER N N 15 117.7299216 0.1287399782 . 1 . . . . A 254 SER N . 31263 1 159 . 1 . 1 255 255 ALA H H 1 8.5599252 0.04374866775 . 1 . . . . A 255 ALA H . 31263 1 160 . 1 . 1 255 255 ALA CA C 13 54.09237879 0.01349654622 . 1 . . . . A 255 ALA CA . 31263 1 161 . 1 . 1 255 255 ALA CB C 13 17.09060407 . . 1 . . . . A 255 ALA CB . 31263 1 162 . 1 . 1 255 255 ALA N N 15 123.8674393 0.3316456596 . 1 . . . . A 255 ALA N . 31263 1 163 . 1 . 1 256 256 GLN H H 1 7.717003976 0.02178843781 . 1 . . . . A 256 GLN H . 31263 1 164 . 1 . 1 256 256 GLN CA C 13 58.19594593 0.008393438657 . 1 . . . . A 256 GLN CA . 31263 1 165 . 1 . 1 256 256 GLN N N 15 117.0365765 0.08870363752 . 1 . . . . A 256 GLN N . 31263 1 166 . 1 . 1 257 257 THR H H 1 7.38511133 0.04568162809 . 1 . . . . A 257 THR H . 31263 1 167 . 1 . 1 257 257 THR CA C 13 61.88093647 0.03085314098 . 1 . . . . A 257 THR CA . 31263 1 168 . 1 . 1 257 257 THR N N 15 103.4993008 0.1178523681 . 1 . . . . A 257 THR N . 31263 1 169 . 1 . 1 258 258 GLY H H 1 8.095382619 0.04642922348 . 1 . . . . A 258 GLY H . 31263 1 170 . 1 . 1 258 258 GLY CA C 13 45.46011922 0.07586189524 . 1 . . . . A 258 GLY CA . 31263 1 171 . 1 . 1 258 258 GLY N N 15 112.1562657 0.1752876745 . 1 . . . . A 258 GLY N . 31263 1 172 . 1 . 1 259 259 ILE H H 1 7.596688122 0.04735450025 . 1 . . . . A 259 ILE H . 31263 1 173 . 1 . 1 259 259 ILE CA C 13 58.7855476 0.03870492294 . 1 . . . . A 259 ILE CA . 31263 1 174 . 1 . 1 259 259 ILE CB C 13 37.76080542 . . 1 . . . . A 259 ILE CB . 31263 1 175 . 1 . 1 259 259 ILE N N 15 120.7706647 0.2801121497 . 1 . . . . A 259 ILE N . 31263 1 176 . 1 . 1 260 260 ALA H H 1 9.446158687 0.04751892222 . 1 . . . . A 260 ALA H . 31263 1 177 . 1 . 1 260 260 ALA CA C 13 52.15341341 0.001594812939 . 1 . . . . A 260 ALA CA . 31263 1 178 . 1 . 1 260 260 ALA N N 15 136.5480865 0.7328196706 . 1 . . . . A 260 ALA N . 31263 1 179 . 1 . 1 261 261 VAL H H 1 8.957789706 0.04128919249 . 1 . . . . A 261 VAL H . 31263 1 180 . 1 . 1 261 261 VAL CA C 13 66.03116281 0.009723823225 . 1 . . . . A 261 VAL CA . 31263 1 181 . 1 . 1 261 261 VAL CB C 13 30.76250434 . . 1 . . . . A 261 VAL CB . 31263 1 182 . 1 . 1 261 261 VAL N N 15 125.0463073 0.3213023627 . 1 . . . . A 261 VAL N . 31263 1 183 . 1 . 1 262 262 LEU H H 1 8.870031968 0.04049971109 . 1 . . . . A 262 LEU H . 31263 1 184 . 1 . 1 262 262 LEU CA C 13 57.61244065 0.007497415495 . 1 . . . . A 262 LEU CA . 31263 1 185 . 1 . 1 262 262 LEU CB C 13 38.76750499 . . 1 . . . . A 262 LEU CB . 31263 1 186 . 1 . 1 262 262 LEU N N 15 117.359063 0.2249817283 . 1 . . . . A 262 LEU N . 31263 1 187 . 1 . 1 263 263 ASP H H 1 7.009471575 0.0462563451 . 1 . . . . A 263 ASP H . 31263 1 188 . 1 . 1 263 263 ASP CA C 13 56.5530956 0.02400716603 . 1 . . . . A 263 ASP CA . 31263 1 189 . 1 . 1 263 263 ASP N N 15 121.2620239 0.2712203134 . 1 . . . . A 263 ASP N . 31263 1 190 . 1 . 1 264 264 MET H H 1 8.02900584 0.0439732628 . 1 . . . . A 264 MET H . 31263 1 191 . 1 . 1 264 264 MET CA C 13 56.88306951 0.02135173295 . 1 . . . . A 264 MET CA . 31263 1 192 . 1 . 1 264 264 MET CB C 13 30.30226666 0 . 1 . . . . A 264 MET CB . 31263 1 193 . 1 . 1 264 264 MET N N 15 124.29038 0.3108802873 . 1 . . . . A 264 MET N . 31263 1 194 . 1 . 1 265 265 CYS H H 1 8.737136497 0.01644632957 . 1 . . . . A 265 CYS H . 31263 1 195 . 1 . 1 265 265 CYS CA C 13 63.79658551 0.003141477531 . 1 . . . . A 265 CYS CA . 31263 1 196 . 1 . 1 265 265 CYS N N 15 118.2249193 0.1187882761 . 1 . . . . A 265 CYS N . 31263 1 197 . 1 . 1 266 266 ALA H H 1 7.74957349 0.0450927498 . 1 . . . . A 266 ALA H . 31263 1 198 . 1 . 1 266 266 ALA CA C 13 55.02218225 0.002925376185 . 1 . . . . A 266 ALA CA . 31263 1 199 . 1 . 1 266 266 ALA CB C 13 17.10535911 . . 1 . . . . A 266 ALA CB . 31263 1 200 . 1 . 1 266 266 ALA N N 15 123.9182941 0.2978043809 . 1 . . . . A 266 ALA N . 31263 1 201 . 1 . 1 267 267 SER H H 1 7.74351193 0.03988874579 . 1 . . . . A 267 SER H . 31263 1 202 . 1 . 1 267 267 SER CA C 13 62.67382716 0.03389917836 . 1 . . . . A 267 SER CA . 31263 1 203 . 1 . 1 267 267 SER CB C 13 61.50433385 . . 1 . . . . A 267 SER CB . 31263 1 204 . 1 . 1 267 267 SER N N 15 117.2033448 0.215473186 . 1 . . . . A 267 SER N . 31263 1 205 . 1 . 1 269 269 LYS H H 1 8.8481679 0.04250774239 . 1 . . . . A 269 LYS H . 31263 1 206 . 1 . 1 269 269 LYS CA C 13 59.7946902 0.005630492235 . 1 . . . . A 269 LYS CA . 31263 1 207 . 1 . 1 269 269 LYS CB C 13 31.90670418 . . 1 . . . . A 269 LYS CB . 31263 1 208 . 1 . 1 269 269 LYS N N 15 119.4700202 0.2456150966 . 1 . . . . A 269 LYS N . 31263 1 209 . 1 . 1 270 270 GLU H H 1 7.145606461 0.04659107855 . 1 . . . . A 270 GLU H . 31263 1 210 . 1 . 1 270 270 GLU CA C 13 58.65479381 0.0336215446 . 1 . . . . A 270 GLU CA . 31263 1 211 . 1 . 1 270 270 GLU CB C 13 28.46803818 . . 1 . . . . A 270 GLU CB . 31263 1 212 . 1 . 1 270 270 GLU N N 15 117.0088688 0.2231454987 . 1 . . . . A 270 GLU N . 31263 1 213 . 1 . 1 271 271 LEU H H 1 7.675019085 0.04616697157 . 1 . . . . A 271 LEU H . 31263 1 214 . 1 . 1 271 271 LEU N N 15 120.6787598 0.2836534082 . 1 . . . . A 271 LEU N . 31263 1 215 . 1 . 1 273 273 GLN H H 1 7.474929846 0.04074857522 . 1 . . . . A 273 GLN H . 31263 1 216 . 1 . 1 273 273 GLN CA C 13 57.74781417 0.00001723 . 1 . . . . A 273 GLN CA . 31263 1 217 . 1 . 1 273 273 GLN N N 15 113.4949226 0.1760746236 . 1 . . . . A 273 GLN N . 31263 1 218 . 1 . 1 274 274 ASN H H 1 8.387981593 0.04362319693 . 1 . . . . A 274 ASN H . 31263 1 219 . 1 . 1 274 274 ASN CA C 13 53.22486236 0.06863325653 . 1 . . . . A 274 ASN CA . 31263 1 220 . 1 . 1 274 274 ASN CB C 13 39.86981238 . . 1 . . . . A 274 ASN CB . 31263 1 221 . 1 . 1 274 274 ASN N N 15 114.371369 0.1870567755 . 1 . . . . A 274 ASN N . 31263 1 222 . 1 . 1 275 275 GLY H H 1 7.650696163 0.0448546507 . 1 . . . . A 275 GLY H . 31263 1 223 . 1 . 1 275 275 GLY CA C 13 44.29387225 0.01297187376 . 1 . . . . A 275 GLY CA . 31263 1 224 . 1 . 1 275 275 GLY N N 15 109.5157971 0.1508189973 . 1 . . . . A 275 GLY N . 31263 1 225 . 1 . 1 276 276 MET H H 1 8.57048108 0.03102974004 . 1 . . . . A 276 MET H . 31263 1 226 . 1 . 1 276 276 MET CA C 13 56.28789759 0.05381634536 . 1 . . . . A 276 MET CA . 31263 1 227 . 1 . 1 276 276 MET CB C 13 32.78191267 . . 1 . . . . A 276 MET CB . 31263 1 228 . 1 . 1 276 276 MET N N 15 115.4337792 0.1607240287 . 1 . . . . A 276 MET N . 31263 1 229 . 1 . 1 277 277 ASN H H 1 9.032027607 0.0412191398 . 1 . . . . A 277 ASN H . 31263 1 230 . 1 . 1 277 277 ASN CA C 13 53.64292662 0.0145437239 . 1 . . . . A 277 ASN CA . 31263 1 231 . 1 . 1 277 277 ASN CB C 13 37.39572432 . . 1 . . . . A 277 ASN CB . 31263 1 232 . 1 . 1 277 277 ASN N N 15 118.4640905 0.2439626187 . 1 . . . . A 277 ASN N . 31263 1 233 . 1 . 1 278 278 GLY H H 1 8.549775882 0.0415353023 . 1 . . . . A 278 GLY H . 31263 1 234 . 1 . 1 278 278 GLY CA C 13 45.14502168 0.01453005759 . 1 . . . . A 278 GLY CA . 31263 1 235 . 1 . 1 278 278 GLY N N 15 105.2368071 0.1247710789 . 1 . . . . A 278 GLY N . 31263 1 236 . 1 . 1 279 279 ARG H H 1 7.269180171 0.04711885297 . 1 . . . . A 279 ARG H . 31263 1 237 . 1 . 1 279 279 ARG CA C 13 54.71549437 0.007993787719 . 1 . . . . A 279 ARG CA . 31263 1 238 . 1 . 1 279 279 ARG CB C 13 30.47197361 . . 1 . . . . A 279 ARG CB . 31263 1 239 . 1 . 1 279 279 ARG N N 15 120.6667783 0.2678792483 . 1 . . . . A 279 ARG N . 31263 1 240 . 1 . 1 280 280 THR H H 1 7.745308313 0.04054588054 . 1 . . . . A 280 THR H . 31263 1 241 . 1 . 1 280 280 THR CA C 13 59.27539916 0.006781417697 . 1 . . . . A 280 THR CA . 31263 1 242 . 1 . 1 280 280 THR CB C 13 72.33785508 0.01849793999 . 1 . . . . A 280 THR CB . 31263 1 243 . 1 . 1 280 280 THR N N 15 106.9238614 0.123350884 . 1 . . . . A 280 THR N . 31263 1 244 . 1 . 1 281 281 ILE H H 1 8.9128734 0.04295746283 . 1 . . . . A 281 ILE H . 31263 1 245 . 1 . 1 281 281 ILE CA C 13 61.46359057 0.04380587518 . 1 . . . . A 281 ILE CA . 31263 1 246 . 1 . 1 281 281 ILE CB C 13 39.78878098 . . 1 . . . . A 281 ILE CB . 31263 1 247 . 1 . 1 281 281 ILE N N 15 121.9662746 0.281352603 . 1 . . . . A 281 ILE N . 31263 1 248 . 1 . 1 282 282 LEU H H 1 9.865953353 0.04506785397 . 1 . . . . A 282 LEU H . 31263 1 249 . 1 . 1 282 282 LEU CA C 13 55.10552173 0.09592932872 . 1 . . . . A 282 LEU CA . 31263 1 250 . 1 . 1 282 282 LEU CB C 13 39.33401701 . . 1 . . . . A 282 LEU CB . 31263 1 251 . 1 . 1 282 282 LEU N N 15 128.4088823 0.3620031464 . 1 . . . . A 282 LEU N . 31263 1 252 . 1 . 1 283 283 GLY H H 1 8.946128977 0.04275386957 . 1 . . . . A 283 GLY H . 31263 1 253 . 1 . 1 283 283 GLY CA C 13 45.02107475 0.008861663574 . 1 . . . . A 283 GLY CA . 31263 1 254 . 1 . 1 283 283 GLY N N 15 103.9429035 0.1317422824 . 1 . . . . A 283 GLY N . 31263 1 255 . 1 . 1 284 284 SER H H 1 8.605828258 0.04388713062 . 1 . . . . A 284 SER H . 31263 1 256 . 1 . 1 284 284 SER CA C 13 56.43976811 0.00874062258 . 1 . . . . A 284 SER CA . 31263 1 257 . 1 . 1 284 284 SER CB C 13 64.13244491 . . 1 . . . . A 284 SER CB . 31263 1 258 . 1 . 1 284 284 SER N N 15 116.8388564 0.234420096 . 1 . . . . A 284 SER N . 31263 1 259 . 1 . 1 285 285 ALA H H 1 8.92801086 0.04354100129 . 1 . . . . A 285 ALA H . 31263 1 260 . 1 . 1 285 285 ALA CA C 13 51.57269043 0.00003210 . 1 . . . . A 285 ALA CA . 31263 1 261 . 1 . 1 285 285 ALA CB C 13 18.35729973 . . 1 . . . . A 285 ALA CB . 31263 1 262 . 1 . 1 285 285 ALA N N 15 128.8690812 0.3516451991 . 1 . . . . A 285 ALA N . 31263 1 263 . 1 . 1 286 286 LEU H H 1 7.986253391 0.04375171135 . 1 . . . . A 286 LEU H . 31263 1 264 . 1 . 1 286 286 LEU CA C 13 52.74514513 0.03915296399 . 1 . . . . A 286 LEU CA . 31263 1 265 . 1 . 1 286 286 LEU CB C 13 43.27004719 . . 1 . . . . A 286 LEU CB . 31263 1 266 . 1 . 1 286 286 LEU N N 15 118.7970923 0.265007463 . 1 . . . . A 286 LEU N . 31263 1 267 . 1 . 1 287 287 LEU H H 1 8.117848856 0.04503782777 . 1 . . . . A 287 LEU H . 31263 1 268 . 1 . 1 287 287 LEU CA C 13 54.69474742 0.005832803957 . 1 . . . . A 287 LEU CA . 31263 1 269 . 1 . 1 287 287 LEU N N 15 120.2612659 0.2661128304 . 1 . . . . A 287 LEU N . 31263 1 270 . 1 . 1 289 289 ASP H H 1 7.856402816 0.04544453443 . 1 . . . . A 289 ASP H . 31263 1 271 . 1 . 1 289 289 ASP CA C 13 51.58837254 0.01058067392 . 1 . . . . A 289 ASP CA . 31263 1 272 . 1 . 1 289 289 ASP CB C 13 42.73546511 . . 1 . . . . A 289 ASP CB . 31263 1 273 . 1 . 1 289 289 ASP N N 15 122.7092834 0.3220080305 . 1 . . . . A 289 ASP N . 31263 1 274 . 1 . 1 290 290 GLU H H 1 7.758539143 0.04026651066 . 1 . . . . A 290 GLU H . 31263 1 275 . 1 . 1 290 290 GLU CA C 13 57.62847328 0.01781197214 . 1 . . . . A 290 GLU CA . 31263 1 276 . 1 . 1 290 290 GLU CB C 13 29.17940775 . . 1 . . . . A 290 GLU CB . 31263 1 277 . 1 . 1 290 290 GLU N N 15 118.5672369 0.2682197044 . 1 . . . . A 290 GLU N . 31263 1 278 . 1 . 1 291 291 PHE H H 1 8.773286607 0.04436257222 . 1 . . . . A 291 PHE H . 31263 1 279 . 1 . 1 291 291 PHE CA C 13 55.85257765 0.006907900364 . 1 . . . . A 291 PHE CA . 31263 1 280 . 1 . 1 291 291 PHE CB C 13 38.82988195 . . 1 . . . . A 291 PHE CB . 31263 1 281 . 1 . 1 291 291 PHE N N 15 120.3293222 0.281840462 . 1 . . . . A 291 PHE N . 31263 1 282 . 1 . 1 292 292 THR H H 1 8.773579601 0.0426669818 . 1 . . . . A 292 THR H . 31263 1 283 . 1 . 1 292 292 THR CA C 13 59.11716996 0.0006359642088 . 1 . . . . A 292 THR CA . 31263 1 284 . 1 . 1 292 292 THR CB C 13 68.56873772 . . 1 . . . . A 292 THR CB . 31263 1 285 . 1 . 1 292 292 THR N N 15 111.807416 0.186963282 . 1 . . . . A 292 THR N . 31263 1 286 . 1 . 1 294 294 PHE H H 1 7.346820902 0.04190059403 . 1 . . . . A 294 PHE H . 31263 1 287 . 1 . 1 294 294 PHE CA C 13 59.44321856 0.01553287259 . 1 . . . . A 294 PHE CA . 31263 1 288 . 1 . 1 294 294 PHE CB C 13 37.83805538 . . 1 . . . . A 294 PHE CB . 31263 1 289 . 1 . 1 294 294 PHE N N 15 114.463546 0.1938872603 . 1 . . . . A 294 PHE N . 31263 1 290 . 1 . 1 295 295 ASP H H 1 7.898143995 0.04595487982 . 1 . . . . A 295 ASP H . 31263 1 291 . 1 . 1 295 295 ASP CA C 13 56.58619501 0.03257103117 . 1 . . . . A 295 ASP CA . 31263 1 292 . 1 . 1 295 295 ASP CB C 13 40.77892242 . . 1 . . . . A 295 ASP CB . 31263 1 293 . 1 . 1 295 295 ASP N N 15 120.6375653 0.3118946084 . 1 . . . . A 295 ASP N . 31263 1 294 . 1 . 1 296 296 VAL H H 1 8.065723897 0.04215568979 . 1 . . . . A 296 VAL H . 31263 1 295 . 1 . 1 296 296 VAL CB C 13 30.61380804 . . 1 . . . . A 296 VAL CB . 31263 1 296 . 1 . 1 296 296 VAL N N 15 119.9379159 0.2732221919 . 1 . . . . A 296 VAL N . 31263 1 297 . 1 . 1 297 297 VAL H H 1 8.216928735 0.03626743082 . 1 . . . . A 297 VAL H . 31263 1 298 . 1 . 1 297 297 VAL CA C 13 66.1523733 0.004312556278 . 1 . . . . A 297 VAL CA . 31263 1 299 . 1 . 1 297 297 VAL N N 15 120.687882 0.2505777868 . 1 . . . . A 297 VAL N . 31263 1 300 . 1 . 1 298 298 ARG H H 1 7.67238122 0.05487505134 . 1 . . . . A 298 ARG H . 31263 1 301 . 1 . 1 298 298 ARG CA C 13 58.61232678 0.02913913768 . 1 . . . . A 298 ARG CA . 31263 1 302 . 1 . 1 298 298 ARG CB C 13 28.98527741 . . 1 . . . . A 298 ARG CB . 31263 1 303 . 1 . 1 298 298 ARG N N 15 119.8125043 0.2475767716 . 1 . . . . A 298 ARG N . 31263 1 304 . 1 . 1 299 299 GLN H H 1 8.051241921 0.04179996161 . 1 . . . . A 299 GLN H . 31263 1 305 . 1 . 1 299 299 GLN CA C 13 57.46803972 0.02763925403 . 1 . . . . A 299 GLN CA . 31263 1 306 . 1 . 1 299 299 GLN N N 15 118.2404632 0.2362236492 . 1 . . . . A 299 GLN N . 31263 1 307 . 1 . 1 300 300 CYS H H 1 8.082283466 0.04553556914 . 1 . . . . A 300 CYS H . 31263 1 308 . 1 . 1 300 300 CYS CA C 13 59.7082583 0.0187588163 . 1 . . . . A 300 CYS CA . 31263 1 309 . 1 . 1 300 300 CYS CB C 13 27.64596872 . . 1 . . . . A 300 CYS CB . 31263 1 310 . 1 . 1 300 300 CYS N N 15 115.7185543 0.2104624349 . 1 . . . . A 300 CYS N . 31263 1 311 . 1 . 1 301 301 SER H H 1 7.812792435 0.04683282036 . 1 . . . . A 301 SER H . 31263 1 312 . 1 . 1 301 301 SER CA C 13 59.27535946 0.00189784268 . 1 . . . . A 301 SER CA . 31263 1 313 . 1 . 1 301 301 SER CB C 13 62.8986928 . . 1 . . . . A 301 SER CB . 31263 1 314 . 1 . 1 301 301 SER N N 15 116.4858647 0.2202837412 . 1 . . . . A 301 SER N . 31263 1 315 . 1 . 1 302 302 GLY H H 1 8.330523711 0.04055945979 . 1 . . . . A 302 GLY H . 31263 1 316 . 1 . 1 302 302 GLY CA C 13 44.9821062 0.01967496619 . 1 . . . . A 302 GLY CA . 31263 1 317 . 1 . 1 302 302 GLY N N 15 111.244915 0.1647729831 . 1 . . . . A 302 GLY N . 31263 1 318 . 1 . 1 303 303 VAL H H 1 7.665975091 0.04304162834 . 1 . . . . A 303 VAL H . 31263 1 319 . 1 . 1 303 303 VAL CA C 13 61.7966858 0.0378671994 . 1 . . . . A 303 VAL CA . 31263 1 320 . 1 . 1 303 303 VAL CB C 13 31.73349927 . . 1 . . . . A 303 VAL CB . 31263 1 321 . 1 . 1 303 303 VAL N N 15 119.8809917 0.2784339694 . 1 . . . . A 303 VAL N . 31263 1 322 . 1 . 1 304 304 THR H H 1 8.116460153 0.0423553453 . 1 . . . . A 304 THR H . 31263 1 323 . 1 . 1 304 304 THR CA C 13 61.18279009 0.02306803261 . 1 . . . . A 304 THR CA . 31263 1 324 . 1 . 1 304 304 THR CB C 13 69.37007664 . . 1 . . . . A 304 THR CB . 31263 1 325 . 1 . 1 304 304 THR N N 15 118.6362962 0.2539668096 . 1 . . . . A 304 THR N . 31263 1 326 . 1 . 1 305 305 PHE H H 1 8.314599296 0.04241959029 . 1 . . . . A 305 PHE H . 31263 1 327 . 1 . 1 305 305 PHE CA C 13 57.31114415 0.04410691996 . 1 . . . . A 305 PHE CA . 31263 1 328 . 1 . 1 305 305 PHE CB C 13 38.94906143 . . 1 . . . . A 305 PHE CB . 31263 1 329 . 1 . 1 305 305 PHE N N 15 123.8520102 0.3032542358 . 1 . . . . A 305 PHE N . 31263 1 330 . 1 . 1 306 306 GLN H H 1 7.786618496 0.0403905535 . 1 . . . . A 306 GLN H . 31263 1 331 . 1 . 1 306 306 GLN CA C 13 56.85800121 0.008973011112 . 1 . . . . A 306 GLN CA . 31263 1 332 . 1 . 1 306 306 GLN N N 15 127.0063087 0.3358136649 . 1 . . . . A 306 GLN N . 31263 1 stop_ save_