data_51716 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51716 _Entry.Title ; Partial Backbone Assignment of The Q163C/Q309C Mutant of aMI-domain in the Co2+-Bound Form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-11-30 _Entry.Accession_date 2022-11-30 _Entry.Last_release_date 2022-11-30 _Entry.Original_release_date 2022-11-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _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 Hoa Nguyen . . . . 51716 2 Xu Wang . . . . 51716 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51716 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 72 51716 '15N chemical shifts' 38 51716 '1H chemical shifts' 38 51716 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 . . 2023-04-04 . original BMRB . 51716 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51714 'Partial Backbone Assignment of The Q163C/Q309C Mutant of aMI-domain in the Mg2+-Bound Form' 51716 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51716 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36696377 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The Q163C/Q309C mutant of alphaMI-domain is an active variant suitable for NMR characterization ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS One' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _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 e0280778 _Citation.Page_last e0280778 _Citation.Year 2023 _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 Hoa Nguyen . . . . 51716 1 2 Tianwei Jing . . . . 51716 1 3 Xu Wang . . . . 51716 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Integrin, Mac-1, CR3, alpha I-domain.' 51716 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51716 _Assembly.ID 1 _Assembly.Name 'Metal and Glutamate bound Q163C/Q309C mutant of alphaM I-domain' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Q163C 1 $entity_1 . . yes native no no . . '0.2 mM' 51716 1 2 Glu 2 $entity_GLU . . no native no no . . '10 mM' 51716 1 3 Co 3 $entity_CO . . no native no no . . '1 mM' 51716 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 33 33 SG . 1 . 1 CYS 179 179 SG . . . 163 CYS SG . . . 309 CYS SG 51716 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Slow exchange' 51716 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'model for metal-mediated interaction between alpha M I-domain and carboxyl-containing ligands.' 51716 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51716 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EDSDIAFLIDGSGSIIPHDF RRMKEFVSTVMECLKKSKTL FSLMQYSEEFRIHFTFKEFQ NNPNPRSLVKPITQLLGRTH TATGIRKVVRELFNITNGAR KNAFKILVVITDGEKFGDPL GYEDVIPEADREGVIRYVIG VGDAFRSEKSRQELNTIASK PPRDHVFQVNNFEALKTICN QLREKIFAIEGTQT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 131 _Entity.Polymer_author_seq_details 'Contains the mutations Q163C and Q309C to create the disulfide bond needed to' _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 194 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bounded' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment Q163C _Entity.Mutation Q163C,Q309C _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1JLM . . . . . . . . . . . . . . . . 51716 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'ligand binding domain of integrain alpha M.' 51716 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 1 131 GLU . 51716 1 2 132 ASP . 51716 1 3 133 SER . 51716 1 4 134 ASP . 51716 1 5 135 ILE . 51716 1 6 136 ALA . 51716 1 7 137 PHE . 51716 1 8 138 LEU . 51716 1 9 139 ILE . 51716 1 10 140 ASP . 51716 1 11 141 GLY . 51716 1 12 142 SER . 51716 1 13 143 GLY . 51716 1 14 144 SER . 51716 1 15 145 ILE . 51716 1 16 146 ILE . 51716 1 17 147 PRO . 51716 1 18 148 HIS . 51716 1 19 149 ASP . 51716 1 20 150 PHE . 51716 1 21 151 ARG . 51716 1 22 152 ARG . 51716 1 23 153 MET . 51716 1 24 154 LYS . 51716 1 25 155 GLU . 51716 1 26 156 PHE . 51716 1 27 157 VAL . 51716 1 28 158 SER . 51716 1 29 159 THR . 51716 1 30 160 VAL . 51716 1 31 161 MET . 51716 1 32 162 GLU . 51716 1 33 163 CYS . 51716 1 34 164 LEU . 51716 1 35 165 LYS . 51716 1 36 166 LYS . 51716 1 37 167 SER . 51716 1 38 168 LYS . 51716 1 39 169 THR . 51716 1 40 170 LEU . 51716 1 41 171 PHE . 51716 1 42 172 SER . 51716 1 43 173 LEU . 51716 1 44 174 MET . 51716 1 45 175 GLN . 51716 1 46 176 TYR . 51716 1 47 177 SER . 51716 1 48 178 GLU . 51716 1 49 179 GLU . 51716 1 50 180 PHE . 51716 1 51 181 ARG . 51716 1 52 182 ILE . 51716 1 53 183 HIS . 51716 1 54 184 PHE . 51716 1 55 185 THR . 51716 1 56 186 PHE . 51716 1 57 187 LYS . 51716 1 58 188 GLU . 51716 1 59 189 PHE . 51716 1 60 190 GLN . 51716 1 61 191 ASN . 51716 1 62 192 ASN . 51716 1 63 193 PRO . 51716 1 64 194 ASN . 51716 1 65 195 PRO . 51716 1 66 196 ARG . 51716 1 67 197 SER . 51716 1 68 198 LEU . 51716 1 69 199 VAL . 51716 1 70 200 LYS . 51716 1 71 201 PRO . 51716 1 72 202 ILE . 51716 1 73 203 THR . 51716 1 74 204 GLN . 51716 1 75 205 LEU . 51716 1 76 206 LEU . 51716 1 77 207 GLY . 51716 1 78 208 ARG . 51716 1 79 209 THR . 51716 1 80 210 HIS . 51716 1 81 211 THR . 51716 1 82 212 ALA . 51716 1 83 213 THR . 51716 1 84 214 GLY . 51716 1 85 215 ILE . 51716 1 86 216 ARG . 51716 1 87 217 LYS . 51716 1 88 218 VAL . 51716 1 89 219 VAL . 51716 1 90 220 ARG . 51716 1 91 221 GLU . 51716 1 92 222 LEU . 51716 1 93 223 PHE . 51716 1 94 224 ASN . 51716 1 95 225 ILE . 51716 1 96 226 THR . 51716 1 97 227 ASN . 51716 1 98 228 GLY . 51716 1 99 229 ALA . 51716 1 100 230 ARG . 51716 1 101 231 LYS . 51716 1 102 232 ASN . 51716 1 103 233 ALA . 51716 1 104 234 PHE . 51716 1 105 235 LYS . 51716 1 106 236 ILE . 51716 1 107 237 LEU . 51716 1 108 238 VAL . 51716 1 109 239 VAL . 51716 1 110 240 ILE . 51716 1 111 241 THR . 51716 1 112 242 ASP . 51716 1 113 243 GLY . 51716 1 114 244 GLU . 51716 1 115 245 LYS . 51716 1 116 246 PHE . 51716 1 117 247 GLY . 51716 1 118 248 ASP . 51716 1 119 249 PRO . 51716 1 120 250 LEU . 51716 1 121 251 GLY . 51716 1 122 252 TYR . 51716 1 123 253 GLU . 51716 1 124 254 ASP . 51716 1 125 255 VAL . 51716 1 126 256 ILE . 51716 1 127 257 PRO . 51716 1 128 258 GLU . 51716 1 129 259 ALA . 51716 1 130 260 ASP . 51716 1 131 261 ARG . 51716 1 132 262 GLU . 51716 1 133 263 GLY . 51716 1 134 264 VAL . 51716 1 135 265 ILE . 51716 1 136 266 ARG . 51716 1 137 267 TYR . 51716 1 138 268 VAL . 51716 1 139 269 ILE . 51716 1 140 270 GLY . 51716 1 141 271 VAL . 51716 1 142 272 GLY . 51716 1 143 273 ASP . 51716 1 144 274 ALA . 51716 1 145 275 PHE . 51716 1 146 276 ARG . 51716 1 147 277 SER . 51716 1 148 278 GLU . 51716 1 149 279 LYS . 51716 1 150 280 SER . 51716 1 151 281 ARG . 51716 1 152 282 GLN . 51716 1 153 283 GLU . 51716 1 154 284 LEU . 51716 1 155 285 ASN . 51716 1 156 286 THR . 51716 1 157 287 ILE . 51716 1 158 288 ALA . 51716 1 159 289 SER . 51716 1 160 290 LYS . 51716 1 161 291 PRO . 51716 1 162 292 PRO . 51716 1 163 293 ARG . 51716 1 164 294 ASP . 51716 1 165 295 HIS . 51716 1 166 296 VAL . 51716 1 167 297 PHE . 51716 1 168 298 GLN . 51716 1 169 299 VAL . 51716 1 170 300 ASN . 51716 1 171 301 ASN . 51716 1 172 302 PHE . 51716 1 173 303 GLU . 51716 1 174 304 ALA . 51716 1 175 305 LEU . 51716 1 176 306 LYS . 51716 1 177 307 THR . 51716 1 178 308 ILE . 51716 1 179 309 CYS . 51716 1 180 310 ASN . 51716 1 181 311 GLN . 51716 1 182 312 LEU . 51716 1 183 313 ARG . 51716 1 184 314 GLU . 51716 1 185 315 LYS . 51716 1 186 316 ILE . 51716 1 187 317 PHE . 51716 1 188 318 ALA . 51716 1 189 319 ILE . 51716 1 190 320 GLU . 51716 1 191 321 GLY . 51716 1 192 322 THR . 51716 1 193 323 GLN . 51716 1 194 324 THR . 51716 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 . GLU 1 1 51716 1 . ASP 2 2 51716 1 . SER 3 3 51716 1 . ASP 4 4 51716 1 . ILE 5 5 51716 1 . ALA 6 6 51716 1 . PHE 7 7 51716 1 . LEU 8 8 51716 1 . ILE 9 9 51716 1 . ASP 10 10 51716 1 . GLY 11 11 51716 1 . SER 12 12 51716 1 . GLY 13 13 51716 1 . SER 14 14 51716 1 . ILE 15 15 51716 1 . ILE 16 16 51716 1 . PRO 17 17 51716 1 . HIS 18 18 51716 1 . ASP 19 19 51716 1 . PHE 20 20 51716 1 . ARG 21 21 51716 1 . ARG 22 22 51716 1 . MET 23 23 51716 1 . LYS 24 24 51716 1 . GLU 25 25 51716 1 . PHE 26 26 51716 1 . VAL 27 27 51716 1 . SER 28 28 51716 1 . THR 29 29 51716 1 . VAL 30 30 51716 1 . MET 31 31 51716 1 . GLU 32 32 51716 1 . CYS 33 33 51716 1 . LEU 34 34 51716 1 . LYS 35 35 51716 1 . LYS 36 36 51716 1 . SER 37 37 51716 1 . LYS 38 38 51716 1 . THR 39 39 51716 1 . LEU 40 40 51716 1 . PHE 41 41 51716 1 . SER 42 42 51716 1 . LEU 43 43 51716 1 . MET 44 44 51716 1 . GLN 45 45 51716 1 . TYR 46 46 51716 1 . SER 47 47 51716 1 . GLU 48 48 51716 1 . GLU 49 49 51716 1 . PHE 50 50 51716 1 . ARG 51 51 51716 1 . ILE 52 52 51716 1 . HIS 53 53 51716 1 . PHE 54 54 51716 1 . THR 55 55 51716 1 . PHE 56 56 51716 1 . LYS 57 57 51716 1 . GLU 58 58 51716 1 . PHE 59 59 51716 1 . GLN 60 60 51716 1 . ASN 61 61 51716 1 . ASN 62 62 51716 1 . PRO 63 63 51716 1 . ASN 64 64 51716 1 . PRO 65 65 51716 1 . ARG 66 66 51716 1 . SER 67 67 51716 1 . LEU 68 68 51716 1 . VAL 69 69 51716 1 . LYS 70 70 51716 1 . PRO 71 71 51716 1 . ILE 72 72 51716 1 . THR 73 73 51716 1 . GLN 74 74 51716 1 . LEU 75 75 51716 1 . LEU 76 76 51716 1 . GLY 77 77 51716 1 . ARG 78 78 51716 1 . THR 79 79 51716 1 . HIS 80 80 51716 1 . THR 81 81 51716 1 . ALA 82 82 51716 1 . THR 83 83 51716 1 . GLY 84 84 51716 1 . ILE 85 85 51716 1 . ARG 86 86 51716 1 . LYS 87 87 51716 1 . VAL 88 88 51716 1 . VAL 89 89 51716 1 . ARG 90 90 51716 1 . GLU 91 91 51716 1 . LEU 92 92 51716 1 . PHE 93 93 51716 1 . ASN 94 94 51716 1 . ILE 95 95 51716 1 . THR 96 96 51716 1 . ASN 97 97 51716 1 . GLY 98 98 51716 1 . ALA 99 99 51716 1 . ARG 100 100 51716 1 . LYS 101 101 51716 1 . ASN 102 102 51716 1 . ALA 103 103 51716 1 . PHE 104 104 51716 1 . LYS 105 105 51716 1 . ILE 106 106 51716 1 . LEU 107 107 51716 1 . VAL 108 108 51716 1 . VAL 109 109 51716 1 . ILE 110 110 51716 1 . THR 111 111 51716 1 . ASP 112 112 51716 1 . GLY 113 113 51716 1 . GLU 114 114 51716 1 . LYS 115 115 51716 1 . PHE 116 116 51716 1 . GLY 117 117 51716 1 . ASP 118 118 51716 1 . PRO 119 119 51716 1 . LEU 120 120 51716 1 . GLY 121 121 51716 1 . TYR 122 122 51716 1 . GLU 123 123 51716 1 . ASP 124 124 51716 1 . VAL 125 125 51716 1 . ILE 126 126 51716 1 . PRO 127 127 51716 1 . GLU 128 128 51716 1 . ALA 129 129 51716 1 . ASP 130 130 51716 1 . ARG 131 131 51716 1 . GLU 132 132 51716 1 . GLY 133 133 51716 1 . VAL 134 134 51716 1 . ILE 135 135 51716 1 . ARG 136 136 51716 1 . TYR 137 137 51716 1 . VAL 138 138 51716 1 . ILE 139 139 51716 1 . GLY 140 140 51716 1 . VAL 141 141 51716 1 . GLY 142 142 51716 1 . ASP 143 143 51716 1 . ALA 144 144 51716 1 . PHE 145 145 51716 1 . ARG 146 146 51716 1 . SER 147 147 51716 1 . GLU 148 148 51716 1 . LYS 149 149 51716 1 . SER 150 150 51716 1 . ARG 151 151 51716 1 . GLN 152 152 51716 1 . GLU 153 153 51716 1 . LEU 154 154 51716 1 . ASN 155 155 51716 1 . THR 156 156 51716 1 . ILE 157 157 51716 1 . ALA 158 158 51716 1 . SER 159 159 51716 1 . LYS 160 160 51716 1 . PRO 161 161 51716 1 . PRO 162 162 51716 1 . ARG 163 163 51716 1 . ASP 164 164 51716 1 . HIS 165 165 51716 1 . VAL 166 166 51716 1 . PHE 167 167 51716 1 . GLN 168 168 51716 1 . VAL 169 169 51716 1 . ASN 170 170 51716 1 . ASN 171 171 51716 1 . PHE 172 172 51716 1 . GLU 173 173 51716 1 . ALA 174 174 51716 1 . LEU 175 175 51716 1 . LYS 176 176 51716 1 . THR 177 177 51716 1 . ILE 178 178 51716 1 . CYS 179 179 51716 1 . ASN 180 180 51716 1 . GLN 181 181 51716 1 . LEU 182 182 51716 1 . ARG 183 183 51716 1 . GLU 184 184 51716 1 . LYS 185 185 51716 1 . ILE 186 186 51716 1 . PHE 187 187 51716 1 . ALA 188 188 51716 1 . ILE 189 189 51716 1 . GLU 190 190 51716 1 . GLY 191 191 51716 1 . THR 192 192 51716 1 . GLN 193 193 51716 1 . THR 194 194 51716 1 stop_ save_ save_entity_GLU _Entity.Sf_category entity _Entity.Sf_framecode entity_GLU _Entity.Entry_ID 51716 _Entity.ID 2 _Entity.BMRB_code GLU _Entity.Name entity_GLU _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 GLU _Entity.Nonpolymer_comp_label $chem_comp_GLU _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 147.129 _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 'GLUTAMIC ACID' BMRB 51716 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'GLUTAMIC ACID' BMRB 51716 2 GLU 'Three letter code' 51716 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 GLU $chem_comp_GLU 51716 2 stop_ save_ save_entity_CO _Entity.Sf_category entity _Entity.Sf_framecode entity_CO _Entity.Entry_ID 51716 _Entity.ID 3 _Entity.BMRB_code CO _Entity.Name entity_CO _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 CO _Entity.Nonpolymer_comp_label $chem_comp_CO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 58.933 _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 'COBALT (II) ION' BMRB 51716 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'COBALT (II) ION' BMRB 51716 3 CO 'Three letter code' 51716 3 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 CO $chem_comp_CO 51716 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51716 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51716 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51716 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . plasmid . . pET-15b . . . 51716 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GLU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GLU _Chem_comp.Entry_ID 51716 _Chem_comp.ID GLU _Chem_comp.Provenance PDB _Chem_comp.Name 'GLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code GLU _Chem_comp.PDB_code GLU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code GLU _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag no _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _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 C(CC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 51716 GLU C(CC(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 51716 GLU InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI InChI 1.03 51716 GLU N[C@@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 51716 GLU N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 51716 GLU O=C(O)C(N)CCC(=O)O SMILES ACDLabs 12.01 51716 GLU WHUUTDBJXJRKMK-VKHMYHEASA-N InChIKey InChI 1.03 51716 GLU 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 '(2S)-2-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 51716 GLU 'L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 51716 GLU 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 N N N N . N . . N 0 . . . 1 N N . . . . 88.261 . -7.660 . -9.990 . 1.199 1.867 -0.117 1 . 51716 GLU CA CA CA CA . C . . S 0 . . . 1 N N . . . . 87.744 . -7.276 . -11.334 . 1.138 0.515 0.453 2 . 51716 GLU C C C C . C . . N 0 . . . 1 N N . . . . 88.474 . -6.030 . -11.811 . 2.364 -0.260 0.041 3 . 51716 GLU O O O O . O . . N 0 . . . 1 N N . . . . 88.969 . -5.292 . -10.943 . 3.010 0.096 -0.916 4 . 51716 GLU CB CB CB CB . C . . N 0 . . . 1 N N . . . . 86.234 . -7.012 . -11.267 . -0.113 -0.200 -0.062 5 . 51716 GLU CG CG CG CG . C . . N 0 . . . 1 N N . . . . 85.437 . -8.194 . -10.746 . -1.360 0.517 0.461 6 . 51716 GLU CD CD CD CD . C . . N 0 . . . 1 N N . . . . 83.937 . -7.944 . -10.707 . -2.593 -0.187 -0.046 7 . 51716 GLU OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 N N . . . . 83.425 . -7.140 . -11.520 . -2.485 -1.161 -0.753 8 . 51716 GLU OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 N N . . . . 83.260 . -8.567 . -9.862 . -3.811 0.269 0.287 9 . 51716 GLU OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 88.543 . -5.801 . -13.033 . 2.737 -1.345 0.737 10 . 51716 GLU H H H H . H . . N 0 . . . 1 N N . . . . 87.785 . -8.479 . -9.671 . 1.237 1.834 -1.125 11 . 51716 GLU H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 89.241 . -7.847 . -10.051 . 0.421 2.427 0.197 12 . 51716 GLU HA HA HA HA . H . . N 0 . . . 1 N N . . . . 87.920 . -8.099 . -12.043 . 1.098 0.580 1.540 13 . 51716 GLU HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 86.064 . -6.160 . -10.592 . -0.117 -0.187 -1.152 14 . 51716 GLU HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 85.881 . -6.781 . -12.283 . -0.113 -1.231 0.289 15 . 51716 GLU HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 N N . . . . 85.624 . -9.052 . -11.408 . -1.357 0.504 1.551 16 . 51716 GLU HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 N N . . . . 85.775 . -8.411 . -9.722 . -1.360 1.548 0.109 17 . 51716 GLU HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 82.345 . -8.328 . -9.951 . -4.571 -0.215 -0.062 18 . 51716 GLU HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 89.022 . -4.994 . -13.178 . 3.530 -1.809 0.435 19 . 51716 GLU 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 . SING N CA N N 1 . 51716 GLU 2 . SING N H N N 2 . 51716 GLU 3 . SING N H2 N N 3 . 51716 GLU 4 . SING CA C N N 4 . 51716 GLU 5 . SING CA CB N N 5 . 51716 GLU 6 . SING CA HA N N 6 . 51716 GLU 7 . DOUB C O N N 7 . 51716 GLU 8 . SING C OXT N N 8 . 51716 GLU 9 . SING CB CG N N 9 . 51716 GLU 10 . SING CB HB2 N N 10 . 51716 GLU 11 . SING CB HB3 N N 11 . 51716 GLU 12 . SING CG CD N N 12 . 51716 GLU 13 . SING CG HG2 N N 13 . 51716 GLU 14 . SING CG HG3 N N 14 . 51716 GLU 15 . DOUB CD OE1 N N 15 . 51716 GLU 16 . SING CD OE2 N N 16 . 51716 GLU 17 . SING OE2 HE2 N N 17 . 51716 GLU 18 . SING OXT HXT N N 18 . 51716 GLU stop_ save_ save_chem_comp_CO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CO _Chem_comp.Entry_ID 51716 _Chem_comp.ID CO _Chem_comp.Provenance PDB _Chem_comp.Name 'COBALT (II) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CO _Chem_comp.PDB_code CO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CO _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Co/q+2 _Chem_comp.Mon_nstd_flag no _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Co _Chem_comp.Formula_weight 58.933 _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 . _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/Co/q+2 InChI InChI 1.03 51716 CO XLJKHNWPARRRJB-UHFFFAOYSA-N InChIKey InChI 1.03 51716 CO [Co++] SMILES CACTVS 3.341 51716 CO [Co++] SMILES_CANONICAL CACTVS 3.341 51716 CO [Co+2] SMILES ACDLabs 10.04 51716 CO [Co+2] SMILES 'OpenEye OEToolkits' 1.5.0 51716 CO [Co+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51716 CO 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 'cobalt(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51716 CO cobalt(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 51716 CO 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 CO CO CO CO . CO . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 51716 CO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51716 _Sample.ID 1 _Sample.Name 'Co2+ and glutamate bound alpha I-domain' _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.25 mM Q163C/Q309C alphaM I-domain' _Sample.Aggregate_sample_number 1 _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 alphaM-I-domain '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 0.25 . . mM . . . . 51716 1 2 'sodium glutamate' 'natural abundance' . . 2 $entity_GLU . . 10 . . mM . . . . 51716 1 3 'Cobalt Chloride' 'natural abundance' . . 3 $entity_CO . . 1 . . mM . . . . 51716 1 4 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51716 1 5 'sodium chloride' 'natural abundance' . . . . . . 0.1 . . M . . . . 51716 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 51716 _Sample_condition_list.ID 1 _Sample_condition_list.Name Normal _Sample_condition_list.Details Normal 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 51716 1 pH 7 . pH 51716 1 pressure 1 . atm 51716 1 temperature 298 . K 51716 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51716 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51716 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51716 _Software.ID 2 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51716 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51716 _Software.ID 3 _Software.Type . _Software.Name I-PINE _Software.Version . _Software.DOI . _Software.Details http://i-pine.nmrfam.wisc.edu/ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51716 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 51716 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 850 MHz' _NMR_spectrometer.Details 'Bruker Avance 850 MHz spectrometer with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51716 _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 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51716 1 2 '3D HN(CO)CACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51716 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51716 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 51716 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Reference 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 water protons . . . . ppm 4.77 internal indirect . . . . . . 51716 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . 51716 1 N 15 water protons . . . . ppm 4.77 internal indirect . . . . . . 51716 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51716 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Co2+-bound Q163C/Q309C alpha M I-domain with Glutamate' _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 '3D HNCACB' . . . 51716 1 2 '3D HN(CO)CACB' . . . 51716 1 3 '3D HNCO' . . . 51716 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51716 1 3 $software_3 . . 51716 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 20 20 PHE H H 1 5.74 0.05 . 1 . . . . . 150 PHE H . 51716 1 2 . 1 . 1 20 20 PHE C C 13 176.4 0.5 . 1 . . . . . 150 PHE C . 51716 1 3 . 1 . 1 20 20 PHE N N 15 122.1 0.5 . 1 . . . . . 150 PHE N . 51716 1 4 . 1 . 1 21 21 ARG H H 1 6.75769 0.05 . 1 . . . . . 151 ARG H . 51716 1 5 . 1 . 1 21 21 ARG C C 13 179.1 0.5 . 1 . . . . . 151 ARG C . 51716 1 6 . 1 . 1 21 21 ARG CA C 13 59 0.5 . 1 . . . . . 151 ARG CA . 51716 1 7 . 1 . 1 21 21 ARG N N 15 115.29462 0.5 . 1 . . . . . 151 ARG N . 51716 1 8 . 1 . 1 22 22 ARG H H 1 6.67641 0.05 . 1 . . . . . 152 ARG H . 51716 1 9 . 1 . 1 22 22 ARG C C 13 177.5 0.5 . 1 . . . . . 152 ARG C . 51716 1 10 . 1 . 1 22 22 ARG CA C 13 58.3 0.5 . 1 . . . . . 152 ARG CA . 51716 1 11 . 1 . 1 22 22 ARG N N 15 118.89603 0.5 . 1 . . . . . 152 ARG N . 51716 1 12 . 1 . 1 23 23 MET H H 1 7.52214 0.05 . 1 . . . . . 153 MET H . 51716 1 13 . 1 . 1 23 23 MET C C 13 177.7 0.5 . 1 . . . . . 153 MET C . 51716 1 14 . 1 . 1 23 23 MET CA C 13 59.1 0.5 . 1 . . . . . 153 MET CA . 51716 1 15 . 1 . 1 23 23 MET N N 15 118.50436 0.5 . 1 . . . . . 153 MET N . 51716 1 16 . 1 . 1 24 24 LYS H H 1 6.79271 0.05 . 1 . . . . . 154 LYS H . 51716 1 17 . 1 . 1 24 24 LYS C C 13 178.2 0.5 . 1 . . . . . 154 LYS C . 51716 1 18 . 1 . 1 24 24 LYS CA C 13 60.1 0.5 . 1 . . . . . 154 LYS CA . 51716 1 19 . 1 . 1 24 24 LYS N N 15 116.51523 0.5 . 1 . . . . . 154 LYS N . 51716 1 20 . 1 . 1 25 25 GLU H H 1 7.08949 0.05 . 1 . . . . . 155 GLU H . 51716 1 21 . 1 . 1 25 25 GLU CA C 13 58 0.5 . 1 . . . . . 155 GLU CA . 51716 1 22 . 1 . 1 25 25 GLU N N 15 119.08643 0.5 . 1 . . . . . 155 GLU N . 51716 1 23 . 1 . 1 29 29 THR C C 13 176.6 0.5 . 1 . . . . . 159 THR C . 51716 1 24 . 1 . 1 30 30 VAL H H 1 8.14716 0.05 . 1 . . . . . 160 VAL H . 51716 1 25 . 1 . 1 30 30 VAL CA C 13 65.4 0.5 . 1 . . . . . 160 VAL CA . 51716 1 26 . 1 . 1 30 30 VAL N N 15 123.13152 0.5 . 1 . . . . . 160 VAL N . 51716 1 27 . 1 . 1 41 41 PHE H H 1 5.55292 0.05 . 1 . . . . . 171 PHE H . 51716 1 28 . 1 . 1 41 41 PHE C C 13 173.4 0.5 . 1 . . . . . 171 PHE C . 51716 1 29 . 1 . 1 41 41 PHE N N 15 115.07191 0.5 . 1 . . . . . 171 PHE N . 51716 1 30 . 1 . 1 42 42 SER H H 1 8.02423 0.05 . 1 . . . . . 172 SER H . 51716 1 31 . 1 . 1 42 42 SER C C 13 172.5 0.5 . 1 . . . . . 172 SER C . 51716 1 32 . 1 . 1 42 42 SER CA C 13 55.5 0.5 . 1 . . . . . 172 SER CA . 51716 1 33 . 1 . 1 42 42 SER N N 15 109.57449 0.5 . 1 . . . . . 172 SER N . 51716 1 34 . 1 . 1 43 43 LEU H H 1 7.3586 0.05 . 1 . . . . . 173 LEU H . 51716 1 35 . 1 . 1 43 43 LEU CA C 13 54.6 0.5 . 1 . . . . . 173 LEU CA . 51716 1 36 . 1 . 1 43 43 LEU N N 15 124.20178 0.5 . 1 . . . . . 173 LEU N . 51716 1 37 . 1 . 1 54 54 PHE C C 13 175.8 0.5 . 1 . . . . . 184 PHE C . 51716 1 38 . 1 . 1 55 55 THR H H 1 9.48231 0.05 . 1 . . . . . 185 THR H . 51716 1 39 . 1 . 1 55 55 THR CA C 13 59.9 0.5 . 1 . . . . . 185 THR CA . 51716 1 40 . 1 . 1 55 55 THR N N 15 116.32977 0.5 . 1 . . . . . 185 THR N . 51716 1 41 . 1 . 1 57 57 LYS C C 13 178.6 0.5 . 1 . . . . . 187 LYS C . 51716 1 42 . 1 . 1 58 58 GLU H H 1 8.09901 0.05 . 1 . . . . . 188 GLU H . 51716 1 43 . 1 . 1 58 58 GLU C C 13 180.1 0.5 . 1 . . . . . 188 GLU C . 51716 1 44 . 1 . 1 58 58 GLU CA C 13 58.9 0.5 . 1 . . . . . 188 GLU CA . 51716 1 45 . 1 . 1 58 58 GLU N N 15 120.05222 0.5 . 1 . . . . . 188 GLU N . 51716 1 46 . 1 . 1 59 59 PHE H H 1 8.81751 0.05 . 1 . . . . . 189 PHE H . 51716 1 47 . 1 . 1 59 59 PHE C C 13 176.3 0.5 . 1 . . . . . 189 PHE C . 51716 1 48 . 1 . 1 59 59 PHE CA C 13 61.6 0.5 . 1 . . . . . 189 PHE CA . 51716 1 49 . 1 . 1 59 59 PHE N N 15 120.44742 0.5 . 1 . . . . . 189 PHE N . 51716 1 50 . 1 . 1 60 60 GLN H H 1 8.48452 0.05 . 1 . . . . . 190 GLN H . 51716 1 51 . 1 . 1 60 60 GLN CA C 13 58.5 0.5 . 1 . . . . . 190 GLN CA . 51716 1 52 . 1 . 1 60 60 GLN N N 15 117.2606 0.5 . 1 . . . . . 190 GLN N . 51716 1 53 . 1 . 1 72 72 ILE C C 13 176.1 0.5 . 1 . . . . . 202 ILE C . 51716 1 54 . 1 . 1 73 73 THR H H 1 8.39234 0.05 . 1 . . . . . 203 THR H . 51716 1 55 . 1 . 1 73 73 THR C C 13 174 0.5 . 1 . . . . . 203 THR C . 51716 1 56 . 1 . 1 73 73 THR CA C 13 59.6 0.5 . 1 . . . . . 203 THR CA . 51716 1 57 . 1 . 1 73 73 THR N N 15 120.12615 0.5 . 1 . . . . . 203 THR N . 51716 1 58 . 1 . 1 74 74 GLN H H 1 8.20705 0.05 . 1 . . . . . 204 GLN H . 51716 1 59 . 1 . 1 74 74 GLN CA C 13 55.9 0.5 . 1 . . . . . 204 GLN CA . 51716 1 60 . 1 . 1 74 74 GLN N N 15 126.297 0.5 . 1 . . . . . 204 GLN N . 51716 1 61 . 1 . 1 82 82 ALA C C 13 178.3 0.5 . 1 . . . . . 212 ALA C . 51716 1 62 . 1 . 1 83 83 THR H H 1 9.24857 0.05 . 1 . . . . . 213 THR H . 51716 1 63 . 1 . 1 83 83 THR C C 13 176.3 0.5 . 1 . . . . . 213 THR C . 51716 1 64 . 1 . 1 83 83 THR CA C 13 67.4 0.5 . 1 . . . . . 213 THR CA . 51716 1 65 . 1 . 1 83 83 THR N N 15 119.56441 0.5 . 1 . . . . . 213 THR N . 51716 1 66 . 1 . 1 84 84 GLY H H 1 8.02 0.05 . 1 . . . . . 214 GLY H . 51716 1 67 . 1 . 1 84 84 GLY C C 13 173.8 0.5 . 1 . . . . . 214 GLY C . 51716 1 68 . 1 . 1 84 84 GLY CA C 13 47.3 0.5 . 1 . . . . . 214 GLY CA . 51716 1 69 . 1 . 1 84 84 GLY N N 15 107.7 0.5 . 1 . . . . . 214 GLY N . 51716 1 70 . 1 . 1 85 85 ILE H H 1 7.67167 0.05 . 1 . . . . . 215 ILE H . 51716 1 71 . 1 . 1 85 85 ILE CA C 13 65.9 0.5 . 1 . . . . . 215 ILE CA . 51716 1 72 . 1 . 1 85 85 ILE N N 15 121.85973 0.5 . 1 . . . . . 215 ILE N . 51716 1 73 . 1 . 1 96 96 THR C C 13 175.7 0.5 . 1 . . . . . 226 THR C . 51716 1 74 . 1 . 1 97 97 ASN H H 1 8.01341 0.05 . 1 . . . . . 227 ASN H . 51716 1 75 . 1 . 1 97 97 ASN CA C 13 52.8 0.5 . 1 . . . . . 227 ASN CA . 51716 1 76 . 1 . 1 97 97 ASN N N 15 117.5506 0.5 . 1 . . . . . 227 ASN N . 51716 1 77 . 1 . 1 98 98 GLY C C 13 173.2 0.5 . 1 . . . . . 228 GLY C . 51716 1 78 . 1 . 1 99 99 ALA H H 1 6.99029 0.05 . 1 . . . . . 229 ALA H . 51716 1 79 . 1 . 1 99 99 ALA CA C 13 51.7 0.5 . 1 . . . . . 229 ALA CA . 51716 1 80 . 1 . 1 99 99 ALA N N 15 121.514 0.5 . 1 . . . . . 229 ALA N . 51716 1 81 . 1 . 1 120 120 LEU C C 13 175.3 0.5 . 1 . . . . . 250 LEU C . 51716 1 82 . 1 . 1 121 121 GLY H H 1 8.11475 0.05 . 1 . . . . . 251 GLY H . 51716 1 83 . 1 . 1 121 121 GLY CA C 13 41.4 0.5 . 1 . . . . . 251 GLY CA . 51716 1 84 . 1 . 1 121 121 GLY N N 15 106.59093 0.5 . 1 . . . . . 251 GLY N . 51716 1 85 . 1 . 1 122 122 TYR C C 13 177.9 0.5 . 1 . . . . . 252 TYR C . 51716 1 86 . 1 . 1 123 123 GLU H H 1 9.56401 0.05 . 1 . . . . . 253 GLU H . 51716 1 87 . 1 . 1 123 123 GLU CA C 13 57.8 0.5 . 1 . . . . . 253 GLU CA . 51716 1 88 . 1 . 1 123 123 GLU N N 15 118.83727 0.5 . 1 . . . . . 253 GLU N . 51716 1 89 . 1 . 1 127 127 PRO C C 13 179.7 0.5 . 1 . . . . . 257 PRO C . 51716 1 90 . 1 . 1 128 128 GLU H H 1 7.15249 0.05 . 1 . . . . . 258 GLU H . 51716 1 91 . 1 . 1 128 128 GLU C C 13 177.2 0.5 . 1 . . . . . 258 GLU C . 51716 1 92 . 1 . 1 128 128 GLU CA C 13 59.6 0.5 . 1 . . . . . 258 GLU CA . 51716 1 93 . 1 . 1 128 128 GLU N N 15 117.36882 0.5 . 1 . . . . . 258 GLU N . 51716 1 94 . 1 . 1 129 129 ALA H H 1 7.48795 0.05 . 1 . . . . . 259 ALA H . 51716 1 95 . 1 . 1 129 129 ALA C C 13 179 0.5 . 1 . . . . . 259 ALA C . 51716 1 96 . 1 . 1 129 129 ALA CA C 13 54.9 0.5 . 1 . . . . . 259 ALA CA . 51716 1 97 . 1 . 1 129 129 ALA N N 15 120.95367 0.5 . 1 . . . . . 259 ALA N . 51716 1 98 . 1 . 1 130 130 ASP H H 1 8.41279 0.05 . 1 . . . . . 260 ASP H . 51716 1 99 . 1 . 1 130 130 ASP C C 13 180.4 0.5 . 1 . . . . . 260 ASP C . 51716 1 100 . 1 . 1 130 130 ASP CA C 13 56.8 0.5 . 1 . . . . . 260 ASP CA . 51716 1 101 . 1 . 1 130 130 ASP N N 15 116.70512 0.5 . 1 . . . . . 260 ASP N . 51716 1 102 . 1 . 1 131 131 ARG H H 1 8.282 0.05 . 1 . . . . . 261 ARG H . 51716 1 103 . 1 . 1 131 131 ARG C C 13 178.6 0.5 . 1 . . . . . 261 ARG C . 51716 1 104 . 1 . 1 131 131 ARG CA C 13 59 0.5 . 1 . . . . . 261 ARG CA . 51716 1 105 . 1 . 1 131 131 ARG N N 15 123.14935 0.5 . 1 . . . . . 261 ARG N . 51716 1 106 . 1 . 1 132 132 GLU H H 1 7.6522 0.05 . 1 . . . . . 262 GLU H . 51716 1 107 . 1 . 1 132 132 GLU CA C 13 55.2 0.5 . 1 . . . . . 262 GLU CA . 51716 1 108 . 1 . 1 132 132 GLU N N 15 115.44196 0.5 . 1 . . . . . 262 GLU N . 51716 1 109 . 1 . 1 144 144 ALA C C 13 179.8 0.5 . 1 . . . . . 274 ALA C . 51716 1 110 . 1 . 1 145 145 PHE H H 1 9.63319 0.05 . 1 . . . . . 275 PHE H . 51716 1 111 . 1 . 1 145 145 PHE C C 13 177.8 0.5 . 1 . . . . . 275 PHE C . 51716 1 112 . 1 . 1 145 145 PHE CA C 13 59.3 0.5 . 1 . . . . . 275 PHE CA . 51716 1 113 . 1 . 1 145 145 PHE N N 15 110.23431 0.5 . 1 . . . . . 275 PHE N . 51716 1 114 . 1 . 1 146 146 ARG H H 1 9.13531 0.05 . 1 . . . . . 276 ARG H . 51716 1 115 . 1 . 1 146 146 ARG C C 13 176.5 0.5 . 1 . . . . . 276 ARG C . 51716 1 116 . 1 . 1 146 146 ARG CA C 13 57.6 0.5 . 1 . . . . . 276 ARG CA . 51716 1 117 . 1 . 1 146 146 ARG N N 15 120.24161 0.5 . 1 . . . . . 276 ARG N . 51716 1 118 . 1 . 1 147 147 SER H H 1 8.28803 0.05 . 1 . . . . . 277 SER H . 51716 1 119 . 1 . 1 147 147 SER C C 13 174.6 0.5 . 1 . . . . . 277 SER C . 51716 1 120 . 1 . 1 147 147 SER CA C 13 56.7 0.5 . 1 . . . . . 277 SER CA . 51716 1 121 . 1 . 1 147 147 SER N N 15 112.53621 0.5 . 1 . . . . . 277 SER N . 51716 1 122 . 1 . 1 148 148 GLU H H 1 9.62609 0.05 . 1 . . . . . 278 GLU H . 51716 1 123 . 1 . 1 148 148 GLU CA C 13 59.5 0.5 . 1 . . . . . 278 GLU CA . 51716 1 124 . 1 . 1 148 148 GLU N N 15 126.19388 0.5 . 1 . . . . . 278 GLU N . 51716 1 125 . 1 . 1 149 149 LYS C C 13 180.2 0.5 . 1 . . . . . 279 LYS C . 51716 1 126 . 1 . 1 150 150 SER H H 1 8.91341 0.05 . 1 . . . . . 280 SER H . 51716 1 127 . 1 . 1 150 150 SER C C 13 178.4 0.5 . 1 . . . . . 280 SER C . 51716 1 128 . 1 . 1 150 150 SER CA C 13 61.8 0.5 . 1 . . . . . 280 SER CA . 51716 1 129 . 1 . 1 150 150 SER N N 15 116.38265 0.5 . 1 . . . . . 280 SER N . 51716 1 130 . 1 . 1 151 151 ARG H H 1 9.06917 0.05 . 1 . . . . . 281 ARG H . 51716 1 131 . 1 . 1 151 151 ARG CA C 13 60.9 0.5 . 1 . . . . . 281 ARG CA . 51716 1 132 . 1 . 1 151 151 ARG N N 15 124.38322 0.5 . 1 . . . . . 281 ARG N . 51716 1 133 . 1 . 1 152 152 GLN C C 13 179.5 0.5 . 1 . . . . . 282 GLN C . 51716 1 134 . 1 . 1 153 153 GLU H H 1 8.33 0.05 . 1 . . . . . 283 GLU H . 51716 1 135 . 1 . 1 153 153 GLU CA C 13 61.3 0.5 . 1 . . . . . 283 GLU CA . 51716 1 136 . 1 . 1 153 153 GLU N N 15 123.3 0.5 . 1 . . . . . 283 GLU N . 51716 1 137 . 1 . 1 157 157 ILE C C 13 175.3 0.5 . 1 . . . . . 287 ILE C . 51716 1 138 . 1 . 1 158 158 ALA H H 1 7.25347 0.05 . 1 . . . . . 288 ALA H . 51716 1 139 . 1 . 1 158 158 ALA CA C 13 52.1 0.5 . 1 . . . . . 288 ALA CA . 51716 1 140 . 1 . 1 158 158 ALA N N 15 119.87468 0.5 . 1 . . . . . 288 ALA N . 51716 1 141 . 1 . 1 165 165 HIS C C 13 171.8 0.5 . 1 . . . . . 295 HIS C . 51716 1 142 . 1 . 1 166 166 VAL H H 1 7.1447 0.05 . 1 . . . . . 296 VAL H . 51716 1 143 . 1 . 1 166 166 VAL CA C 13 61.3 0.5 . 1 . . . . . 296 VAL CA . 51716 1 144 . 1 . 1 166 166 VAL N N 15 119.95276 0.5 . 1 . . . . . 296 VAL N . 51716 1 145 . 1 . 1 167 167 PHE C C 13 174 0.5 . 1 . . . . . 297 PHE C . 51716 1 146 . 1 . 1 168 168 GLN H H 1 8.67235 0.05 . 1 . . . . . 298 GLN H . 51716 1 147 . 1 . 1 168 168 GLN CA C 13 54.6 0.5 . 1 . . . . . 298 GLN CA . 51716 1 148 . 1 . 1 168 168 GLN N N 15 121.41895 0.5 . 1 . . . . . 298 GLN N . 51716 1 stop_ save_