data_51099 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51099 _Entry.Title ; Methyl resonance assignments of beta-2 microglobulin in complex with HLA-B*44:05T73C/EEFGRC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-24 _Entry.Accession_date 2021-09-24 _Entry.Last_release_date 2021-09-24 _Entry.Original_release_date 2021-09-24 _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 Hau Truong . V. . 0000-0002-0059-2793 51099 2 Nikolaos Sgourakis . G. . 0000-0003-3655-3902 51099 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51099 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 27 51099 '1H chemical shifts' 81 51099 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 . . 2022-10-12 . original BMRB . 51099 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51097 'Free Human Beta-2 microglobulin backbone and methyl assignment' 51099 BMRB 51098 'HLA-B*44:05 with EEFGRAFSF peptide in complex with human beta-2 microglobulin' 51099 BMRB 51100 'HLA-B*44:05, 6mer, and tapasin complex' 51099 BMRB 51101 'HLA-A*02:01/MART-1 Backbone Assignments' 51099 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51099 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36115831 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural mechanism of tapasin-mediated MHC-I peptide loading in antigen presentation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 5470 _Citation.Page_last 5470 _Citation.Year 2022 _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 Jiansheng Jiang J. . . . 51099 1 2 Daniel Taylor D. K. . . 51099 1 3 Ellen Kim E. J. . . 51099 1 4 Lisa Boyd L. F. . . 51099 1 5 Javeed Ahmad J. . . . 51099 1 6 Michael Mage M. G. . . 51099 1 7 Hau Truong H. V. . . 51099 1 8 Claire Woodward C. H. . . 51099 1 9 Nikolaos Sgourakis N. G. . . 51099 1 10 Peter Cresswell P. . . . 51099 1 11 David Margulies D. H. . . 51099 1 12 Kannan Natarajan K. . . . 51099 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51099 _Assembly.ID 1 _Assembly.Name HLA-B*44:05/6mer/Hb2m _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 HLA-B*44:05 1 $entity_1 . . no native no no . . . 51099 1 2 Hb2m 2 $entity_2 . . yes native no no . . . 51099 1 3 6mer 3 $entity_3 . . no native no no . . . 51099 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 102 102 SG . 1 . 1 CYS 165 165 SG . . . 101 CYS SG . . . 164 CYS SG 51099 1 2 disulfide single . 1 . 1 CYS 204 204 SG . 1 . 1 CYS 260 260 SG . . . 203 CYS SG . . . 259 CYS SG 51099 1 3 disulfide single . 2 . 2 CYS 26 26 SG . 2 . 2 CYS 81 81 SG . . . 25 CYS SG . . . 80 CYS SG 51099 1 4 disulfide single . 1 . 1 CYS 74 74 SG . 3 . 3 CYS 6 6 SG . . . 73 CYS SG . . . 6 CYS SG 51099 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51099 _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 ; MGSHSMRYFYTAMSRPGRGE PRFITVGYVDDTLFVRFDSD ATSPRKEPRAPWIEQEGPEY WDRETQISKTNTQCYRENLR TALRYYNQSEAGSHIIQRMY GCDVGPDGRLLRGYDQYAYD GKDYIALNEDLSSWTAADTA AQITQRKWEAARVAEQDRAY LEGLCVESLRRYLENGKETL QRADPPKTHVTHHPISDHEV TLRCWALGFYPAEITLTWQR DGEDQTQDTELVETRPAGDR TFQKWAAVVVPSGEEQRYTC HVQHEGLPKPLTLRWEP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 277 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 MET . 51099 1 2 1 GLY . 51099 1 3 2 SER . 51099 1 4 3 HIS . 51099 1 5 4 SER . 51099 1 6 5 MET . 51099 1 7 6 ARG . 51099 1 8 7 TYR . 51099 1 9 8 PHE . 51099 1 10 9 TYR . 51099 1 11 10 THR . 51099 1 12 11 ALA . 51099 1 13 12 MET . 51099 1 14 13 SER . 51099 1 15 14 ARG . 51099 1 16 15 PRO . 51099 1 17 16 GLY . 51099 1 18 17 ARG . 51099 1 19 18 GLY . 51099 1 20 19 GLU . 51099 1 21 20 PRO . 51099 1 22 21 ARG . 51099 1 23 22 PHE . 51099 1 24 23 ILE . 51099 1 25 24 THR . 51099 1 26 25 VAL . 51099 1 27 26 GLY . 51099 1 28 27 TYR . 51099 1 29 28 VAL . 51099 1 30 29 ASP . 51099 1 31 30 ASP . 51099 1 32 31 THR . 51099 1 33 32 LEU . 51099 1 34 33 PHE . 51099 1 35 34 VAL . 51099 1 36 35 ARG . 51099 1 37 36 PHE . 51099 1 38 37 ASP . 51099 1 39 38 SER . 51099 1 40 39 ASP . 51099 1 41 40 ALA . 51099 1 42 41 THR . 51099 1 43 42 SER . 51099 1 44 43 PRO . 51099 1 45 44 ARG . 51099 1 46 45 LYS . 51099 1 47 46 GLU . 51099 1 48 47 PRO . 51099 1 49 48 ARG . 51099 1 50 49 ALA . 51099 1 51 50 PRO . 51099 1 52 51 TRP . 51099 1 53 52 ILE . 51099 1 54 53 GLU . 51099 1 55 54 GLN . 51099 1 56 55 GLU . 51099 1 57 56 GLY . 51099 1 58 57 PRO . 51099 1 59 58 GLU . 51099 1 60 59 TYR . 51099 1 61 60 TRP . 51099 1 62 61 ASP . 51099 1 63 62 ARG . 51099 1 64 63 GLU . 51099 1 65 64 THR . 51099 1 66 65 GLN . 51099 1 67 66 ILE . 51099 1 68 67 SER . 51099 1 69 68 LYS . 51099 1 70 69 THR . 51099 1 71 70 ASN . 51099 1 72 71 THR . 51099 1 73 72 GLN . 51099 1 74 73 CYS . 51099 1 75 74 TYR . 51099 1 76 75 ARG . 51099 1 77 76 GLU . 51099 1 78 77 ASN . 51099 1 79 78 LEU . 51099 1 80 79 ARG . 51099 1 81 80 THR . 51099 1 82 81 ALA . 51099 1 83 82 LEU . 51099 1 84 83 ARG . 51099 1 85 84 TYR . 51099 1 86 85 TYR . 51099 1 87 86 ASN . 51099 1 88 87 GLN . 51099 1 89 88 SER . 51099 1 90 89 GLU . 51099 1 91 90 ALA . 51099 1 92 91 GLY . 51099 1 93 92 SER . 51099 1 94 93 HIS . 51099 1 95 94 ILE . 51099 1 96 95 ILE . 51099 1 97 96 GLN . 51099 1 98 97 ARG . 51099 1 99 98 MET . 51099 1 100 99 TYR . 51099 1 101 100 GLY . 51099 1 102 101 CYS . 51099 1 103 102 ASP . 51099 1 104 103 VAL . 51099 1 105 104 GLY . 51099 1 106 105 PRO . 51099 1 107 106 ASP . 51099 1 108 107 GLY . 51099 1 109 108 ARG . 51099 1 110 109 LEU . 51099 1 111 110 LEU . 51099 1 112 111 ARG . 51099 1 113 112 GLY . 51099 1 114 113 TYR . 51099 1 115 114 ASP . 51099 1 116 115 GLN . 51099 1 117 116 TYR . 51099 1 118 117 ALA . 51099 1 119 118 TYR . 51099 1 120 119 ASP . 51099 1 121 120 GLY . 51099 1 122 121 LYS . 51099 1 123 122 ASP . 51099 1 124 123 TYR . 51099 1 125 124 ILE . 51099 1 126 125 ALA . 51099 1 127 126 LEU . 51099 1 128 127 ASN . 51099 1 129 128 GLU . 51099 1 130 129 ASP . 51099 1 131 130 LEU . 51099 1 132 131 SER . 51099 1 133 132 SER . 51099 1 134 133 TRP . 51099 1 135 134 THR . 51099 1 136 135 ALA . 51099 1 137 136 ALA . 51099 1 138 137 ASP . 51099 1 139 138 THR . 51099 1 140 139 ALA . 51099 1 141 140 ALA . 51099 1 142 141 GLN . 51099 1 143 142 ILE . 51099 1 144 143 THR . 51099 1 145 144 GLN . 51099 1 146 145 ARG . 51099 1 147 146 LYS . 51099 1 148 147 TRP . 51099 1 149 148 GLU . 51099 1 150 149 ALA . 51099 1 151 150 ALA . 51099 1 152 151 ARG . 51099 1 153 152 VAL . 51099 1 154 153 ALA . 51099 1 155 154 GLU . 51099 1 156 155 GLN . 51099 1 157 156 ASP . 51099 1 158 157 ARG . 51099 1 159 158 ALA . 51099 1 160 159 TYR . 51099 1 161 160 LEU . 51099 1 162 161 GLU . 51099 1 163 162 GLY . 51099 1 164 163 LEU . 51099 1 165 164 CYS . 51099 1 166 165 VAL . 51099 1 167 166 GLU . 51099 1 168 167 SER . 51099 1 169 168 LEU . 51099 1 170 169 ARG . 51099 1 171 170 ARG . 51099 1 172 171 TYR . 51099 1 173 172 LEU . 51099 1 174 173 GLU . 51099 1 175 174 ASN . 51099 1 176 175 GLY . 51099 1 177 176 LYS . 51099 1 178 177 GLU . 51099 1 179 178 THR . 51099 1 180 179 LEU . 51099 1 181 180 GLN . 51099 1 182 181 ARG . 51099 1 183 182 ALA . 51099 1 184 183 ASP . 51099 1 185 184 PRO . 51099 1 186 185 PRO . 51099 1 187 186 LYS . 51099 1 188 187 THR . 51099 1 189 188 HIS . 51099 1 190 189 VAL . 51099 1 191 190 THR . 51099 1 192 191 HIS . 51099 1 193 192 HIS . 51099 1 194 193 PRO . 51099 1 195 194 ILE . 51099 1 196 195 SER . 51099 1 197 196 ASP . 51099 1 198 197 HIS . 51099 1 199 198 GLU . 51099 1 200 199 VAL . 51099 1 201 200 THR . 51099 1 202 201 LEU . 51099 1 203 202 ARG . 51099 1 204 203 CYS . 51099 1 205 204 TRP . 51099 1 206 205 ALA . 51099 1 207 206 LEU . 51099 1 208 207 GLY . 51099 1 209 208 PHE . 51099 1 210 209 TYR . 51099 1 211 210 PRO . 51099 1 212 211 ALA . 51099 1 213 212 GLU . 51099 1 214 213 ILE . 51099 1 215 214 THR . 51099 1 216 215 LEU . 51099 1 217 216 THR . 51099 1 218 217 TRP . 51099 1 219 218 GLN . 51099 1 220 219 ARG . 51099 1 221 220 ASP . 51099 1 222 221 GLY . 51099 1 223 222 GLU . 51099 1 224 223 ASP . 51099 1 225 224 GLN . 51099 1 226 225 THR . 51099 1 227 226 GLN . 51099 1 228 227 ASP . 51099 1 229 228 THR . 51099 1 230 229 GLU . 51099 1 231 230 LEU . 51099 1 232 231 VAL . 51099 1 233 232 GLU . 51099 1 234 233 THR . 51099 1 235 234 ARG . 51099 1 236 235 PRO . 51099 1 237 236 ALA . 51099 1 238 237 GLY . 51099 1 239 238 ASP . 51099 1 240 239 ARG . 51099 1 241 240 THR . 51099 1 242 241 PHE . 51099 1 243 242 GLN . 51099 1 244 243 LYS . 51099 1 245 244 TRP . 51099 1 246 245 ALA . 51099 1 247 246 ALA . 51099 1 248 247 VAL . 51099 1 249 248 VAL . 51099 1 250 249 VAL . 51099 1 251 250 PRO . 51099 1 252 251 SER . 51099 1 253 252 GLY . 51099 1 254 253 GLU . 51099 1 255 254 GLU . 51099 1 256 255 GLN . 51099 1 257 256 ARG . 51099 1 258 257 TYR . 51099 1 259 258 THR . 51099 1 260 259 CYS . 51099 1 261 260 HIS . 51099 1 262 261 VAL . 51099 1 263 262 GLN . 51099 1 264 263 HIS . 51099 1 265 264 GLU . 51099 1 266 265 GLY . 51099 1 267 266 LEU . 51099 1 268 267 PRO . 51099 1 269 268 LYS . 51099 1 270 269 PRO . 51099 1 271 270 LEU . 51099 1 272 271 THR . 51099 1 273 272 LEU . 51099 1 274 273 ARG . 51099 1 275 274 TRP . 51099 1 276 275 GLU . 51099 1 277 276 PRO . 51099 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 . MET 1 1 51099 1 . GLY 2 2 51099 1 . SER 3 3 51099 1 . HIS 4 4 51099 1 . SER 5 5 51099 1 . MET 6 6 51099 1 . ARG 7 7 51099 1 . TYR 8 8 51099 1 . PHE 9 9 51099 1 . TYR 10 10 51099 1 . THR 11 11 51099 1 . ALA 12 12 51099 1 . MET 13 13 51099 1 . SER 14 14 51099 1 . ARG 15 15 51099 1 . PRO 16 16 51099 1 . GLY 17 17 51099 1 . ARG 18 18 51099 1 . GLY 19 19 51099 1 . GLU 20 20 51099 1 . PRO 21 21 51099 1 . ARG 22 22 51099 1 . PHE 23 23 51099 1 . ILE 24 24 51099 1 . THR 25 25 51099 1 . VAL 26 26 51099 1 . GLY 27 27 51099 1 . TYR 28 28 51099 1 . VAL 29 29 51099 1 . ASP 30 30 51099 1 . ASP 31 31 51099 1 . THR 32 32 51099 1 . LEU 33 33 51099 1 . PHE 34 34 51099 1 . VAL 35 35 51099 1 . ARG 36 36 51099 1 . PHE 37 37 51099 1 . ASP 38 38 51099 1 . SER 39 39 51099 1 . ASP 40 40 51099 1 . ALA 41 41 51099 1 . THR 42 42 51099 1 . SER 43 43 51099 1 . PRO 44 44 51099 1 . ARG 45 45 51099 1 . LYS 46 46 51099 1 . GLU 47 47 51099 1 . PRO 48 48 51099 1 . ARG 49 49 51099 1 . ALA 50 50 51099 1 . PRO 51 51 51099 1 . TRP 52 52 51099 1 . ILE 53 53 51099 1 . GLU 54 54 51099 1 . GLN 55 55 51099 1 . GLU 56 56 51099 1 . GLY 57 57 51099 1 . PRO 58 58 51099 1 . GLU 59 59 51099 1 . TYR 60 60 51099 1 . TRP 61 61 51099 1 . ASP 62 62 51099 1 . ARG 63 63 51099 1 . GLU 64 64 51099 1 . THR 65 65 51099 1 . GLN 66 66 51099 1 . ILE 67 67 51099 1 . SER 68 68 51099 1 . LYS 69 69 51099 1 . THR 70 70 51099 1 . ASN 71 71 51099 1 . THR 72 72 51099 1 . GLN 73 73 51099 1 . CYS 74 74 51099 1 . TYR 75 75 51099 1 . ARG 76 76 51099 1 . GLU 77 77 51099 1 . ASN 78 78 51099 1 . LEU 79 79 51099 1 . ARG 80 80 51099 1 . THR 81 81 51099 1 . ALA 82 82 51099 1 . LEU 83 83 51099 1 . ARG 84 84 51099 1 . TYR 85 85 51099 1 . TYR 86 86 51099 1 . ASN 87 87 51099 1 . GLN 88 88 51099 1 . SER 89 89 51099 1 . GLU 90 90 51099 1 . ALA 91 91 51099 1 . GLY 92 92 51099 1 . SER 93 93 51099 1 . HIS 94 94 51099 1 . ILE 95 95 51099 1 . ILE 96 96 51099 1 . GLN 97 97 51099 1 . ARG 98 98 51099 1 . MET 99 99 51099 1 . TYR 100 100 51099 1 . GLY 101 101 51099 1 . CYS 102 102 51099 1 . ASP 103 103 51099 1 . VAL 104 104 51099 1 . GLY 105 105 51099 1 . PRO 106 106 51099 1 . ASP 107 107 51099 1 . GLY 108 108 51099 1 . ARG 109 109 51099 1 . LEU 110 110 51099 1 . LEU 111 111 51099 1 . ARG 112 112 51099 1 . GLY 113 113 51099 1 . TYR 114 114 51099 1 . ASP 115 115 51099 1 . GLN 116 116 51099 1 . TYR 117 117 51099 1 . ALA 118 118 51099 1 . TYR 119 119 51099 1 . ASP 120 120 51099 1 . GLY 121 121 51099 1 . LYS 122 122 51099 1 . ASP 123 123 51099 1 . TYR 124 124 51099 1 . ILE 125 125 51099 1 . ALA 126 126 51099 1 . LEU 127 127 51099 1 . ASN 128 128 51099 1 . GLU 129 129 51099 1 . ASP 130 130 51099 1 . LEU 131 131 51099 1 . SER 132 132 51099 1 . SER 133 133 51099 1 . TRP 134 134 51099 1 . THR 135 135 51099 1 . ALA 136 136 51099 1 . ALA 137 137 51099 1 . ASP 138 138 51099 1 . THR 139 139 51099 1 . ALA 140 140 51099 1 . ALA 141 141 51099 1 . GLN 142 142 51099 1 . ILE 143 143 51099 1 . THR 144 144 51099 1 . GLN 145 145 51099 1 . ARG 146 146 51099 1 . LYS 147 147 51099 1 . TRP 148 148 51099 1 . GLU 149 149 51099 1 . ALA 150 150 51099 1 . ALA 151 151 51099 1 . ARG 152 152 51099 1 . VAL 153 153 51099 1 . ALA 154 154 51099 1 . GLU 155 155 51099 1 . GLN 156 156 51099 1 . ASP 157 157 51099 1 . ARG 158 158 51099 1 . ALA 159 159 51099 1 . TYR 160 160 51099 1 . LEU 161 161 51099 1 . GLU 162 162 51099 1 . GLY 163 163 51099 1 . LEU 164 164 51099 1 . CYS 165 165 51099 1 . VAL 166 166 51099 1 . GLU 167 167 51099 1 . SER 168 168 51099 1 . LEU 169 169 51099 1 . ARG 170 170 51099 1 . ARG 171 171 51099 1 . TYR 172 172 51099 1 . LEU 173 173 51099 1 . GLU 174 174 51099 1 . ASN 175 175 51099 1 . GLY 176 176 51099 1 . LYS 177 177 51099 1 . GLU 178 178 51099 1 . THR 179 179 51099 1 . LEU 180 180 51099 1 . GLN 181 181 51099 1 . ARG 182 182 51099 1 . ALA 183 183 51099 1 . ASP 184 184 51099 1 . PRO 185 185 51099 1 . PRO 186 186 51099 1 . LYS 187 187 51099 1 . THR 188 188 51099 1 . HIS 189 189 51099 1 . VAL 190 190 51099 1 . THR 191 191 51099 1 . HIS 192 192 51099 1 . HIS 193 193 51099 1 . PRO 194 194 51099 1 . ILE 195 195 51099 1 . SER 196 196 51099 1 . ASP 197 197 51099 1 . HIS 198 198 51099 1 . GLU 199 199 51099 1 . VAL 200 200 51099 1 . THR 201 201 51099 1 . LEU 202 202 51099 1 . ARG 203 203 51099 1 . CYS 204 204 51099 1 . TRP 205 205 51099 1 . ALA 206 206 51099 1 . LEU 207 207 51099 1 . GLY 208 208 51099 1 . PHE 209 209 51099 1 . TYR 210 210 51099 1 . PRO 211 211 51099 1 . ALA 212 212 51099 1 . GLU 213 213 51099 1 . ILE 214 214 51099 1 . THR 215 215 51099 1 . LEU 216 216 51099 1 . THR 217 217 51099 1 . TRP 218 218 51099 1 . GLN 219 219 51099 1 . ARG 220 220 51099 1 . ASP 221 221 51099 1 . GLY 222 222 51099 1 . GLU 223 223 51099 1 . ASP 224 224 51099 1 . GLN 225 225 51099 1 . THR 226 226 51099 1 . GLN 227 227 51099 1 . ASP 228 228 51099 1 . THR 229 229 51099 1 . GLU 230 230 51099 1 . LEU 231 231 51099 1 . VAL 232 232 51099 1 . GLU 233 233 51099 1 . THR 234 234 51099 1 . ARG 235 235 51099 1 . PRO 236 236 51099 1 . ALA 237 237 51099 1 . GLY 238 238 51099 1 . ASP 239 239 51099 1 . ARG 240 240 51099 1 . THR 241 241 51099 1 . PHE 242 242 51099 1 . GLN 243 243 51099 1 . LYS 244 244 51099 1 . TRP 245 245 51099 1 . ALA 246 246 51099 1 . ALA 247 247 51099 1 . VAL 248 248 51099 1 . VAL 249 249 51099 1 . VAL 250 250 51099 1 . PRO 251 251 51099 1 . SER 252 252 51099 1 . GLY 253 253 51099 1 . GLU 254 254 51099 1 . GLU 255 255 51099 1 . GLN 256 256 51099 1 . ARG 257 257 51099 1 . TYR 258 258 51099 1 . THR 259 259 51099 1 . CYS 260 260 51099 1 . HIS 261 261 51099 1 . VAL 262 262 51099 1 . GLN 263 263 51099 1 . HIS 264 264 51099 1 . GLU 265 265 51099 1 . GLY 266 266 51099 1 . LEU 267 267 51099 1 . PRO 268 268 51099 1 . LYS 269 269 51099 1 . PRO 270 270 51099 1 . LEU 271 271 51099 1 . THR 272 272 51099 1 . LEU 273 273 51099 1 . ARG 274 274 51099 1 . TRP 275 275 51099 1 . GLU 276 276 51099 1 . PRO 277 277 51099 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51099 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; MIQRTPKIQVYSRHPAENGK SNFLNCYVSGFHPSDIEVDL LKNGERIEKVEHSDLSFSKD WSFYLLYYTEFTPTEKDEYA CRVNHVTLSQPKIVKWDRDM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 100 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 MET . 51099 2 2 1 ILE . 51099 2 3 2 GLN . 51099 2 4 3 ARG . 51099 2 5 4 THR . 51099 2 6 5 PRO . 51099 2 7 6 LYS . 51099 2 8 7 ILE . 51099 2 9 8 GLN . 51099 2 10 9 VAL . 51099 2 11 10 TYR . 51099 2 12 11 SER . 51099 2 13 12 ARG . 51099 2 14 13 HIS . 51099 2 15 14 PRO . 51099 2 16 15 ALA . 51099 2 17 16 GLU . 51099 2 18 17 ASN . 51099 2 19 18 GLY . 51099 2 20 19 LYS . 51099 2 21 20 SER . 51099 2 22 21 ASN . 51099 2 23 22 PHE . 51099 2 24 23 LEU . 51099 2 25 24 ASN . 51099 2 26 25 CYS . 51099 2 27 26 TYR . 51099 2 28 27 VAL . 51099 2 29 28 SER . 51099 2 30 29 GLY . 51099 2 31 30 PHE . 51099 2 32 31 HIS . 51099 2 33 32 PRO . 51099 2 34 33 SER . 51099 2 35 34 ASP . 51099 2 36 35 ILE . 51099 2 37 36 GLU . 51099 2 38 37 VAL . 51099 2 39 38 ASP . 51099 2 40 39 LEU . 51099 2 41 40 LEU . 51099 2 42 41 LYS . 51099 2 43 42 ASN . 51099 2 44 43 GLY . 51099 2 45 44 GLU . 51099 2 46 45 ARG . 51099 2 47 46 ILE . 51099 2 48 47 GLU . 51099 2 49 48 LYS . 51099 2 50 49 VAL . 51099 2 51 50 GLU . 51099 2 52 51 HIS . 51099 2 53 52 SER . 51099 2 54 53 ASP . 51099 2 55 54 LEU . 51099 2 56 55 SER . 51099 2 57 56 PHE . 51099 2 58 57 SER . 51099 2 59 58 LYS . 51099 2 60 59 ASP . 51099 2 61 60 TRP . 51099 2 62 61 SER . 51099 2 63 62 PHE . 51099 2 64 63 TYR . 51099 2 65 64 LEU . 51099 2 66 65 LEU . 51099 2 67 66 TYR . 51099 2 68 67 TYR . 51099 2 69 68 THR . 51099 2 70 69 GLU . 51099 2 71 70 PHE . 51099 2 72 71 THR . 51099 2 73 72 PRO . 51099 2 74 73 THR . 51099 2 75 74 GLU . 51099 2 76 75 LYS . 51099 2 77 76 ASP . 51099 2 78 77 GLU . 51099 2 79 78 TYR . 51099 2 80 79 ALA . 51099 2 81 80 CYS . 51099 2 82 81 ARG . 51099 2 83 82 VAL . 51099 2 84 83 ASN . 51099 2 85 84 HIS . 51099 2 86 85 VAL . 51099 2 87 86 THR . 51099 2 88 87 LEU . 51099 2 89 88 SER . 51099 2 90 89 GLN . 51099 2 91 90 PRO . 51099 2 92 91 LYS . 51099 2 93 92 ILE . 51099 2 94 93 VAL . 51099 2 95 94 LYS . 51099 2 96 95 TRP . 51099 2 97 96 ASP . 51099 2 98 97 ARG . 51099 2 99 98 ASP . 51099 2 100 99 MET . 51099 2 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 . MET 1 1 51099 2 . ILE 2 2 51099 2 . GLN 3 3 51099 2 . ARG 4 4 51099 2 . THR 5 5 51099 2 . PRO 6 6 51099 2 . LYS 7 7 51099 2 . ILE 8 8 51099 2 . GLN 9 9 51099 2 . VAL 10 10 51099 2 . TYR 11 11 51099 2 . SER 12 12 51099 2 . ARG 13 13 51099 2 . HIS 14 14 51099 2 . PRO 15 15 51099 2 . ALA 16 16 51099 2 . GLU 17 17 51099 2 . ASN 18 18 51099 2 . GLY 19 19 51099 2 . LYS 20 20 51099 2 . SER 21 21 51099 2 . ASN 22 22 51099 2 . PHE 23 23 51099 2 . LEU 24 24 51099 2 . ASN 25 25 51099 2 . CYS 26 26 51099 2 . TYR 27 27 51099 2 . VAL 28 28 51099 2 . SER 29 29 51099 2 . GLY 30 30 51099 2 . PHE 31 31 51099 2 . HIS 32 32 51099 2 . PRO 33 33 51099 2 . SER 34 34 51099 2 . ASP 35 35 51099 2 . ILE 36 36 51099 2 . GLU 37 37 51099 2 . VAL 38 38 51099 2 . ASP 39 39 51099 2 . LEU 40 40 51099 2 . LEU 41 41 51099 2 . LYS 42 42 51099 2 . ASN 43 43 51099 2 . GLY 44 44 51099 2 . GLU 45 45 51099 2 . ARG 46 46 51099 2 . ILE 47 47 51099 2 . GLU 48 48 51099 2 . LYS 49 49 51099 2 . VAL 50 50 51099 2 . GLU 51 51 51099 2 . HIS 52 52 51099 2 . SER 53 53 51099 2 . ASP 54 54 51099 2 . LEU 55 55 51099 2 . SER 56 56 51099 2 . PHE 57 57 51099 2 . SER 58 58 51099 2 . LYS 59 59 51099 2 . ASP 60 60 51099 2 . TRP 61 61 51099 2 . SER 62 62 51099 2 . PHE 63 63 51099 2 . TYR 64 64 51099 2 . LEU 65 65 51099 2 . LEU 66 66 51099 2 . TYR 67 67 51099 2 . TYR 68 68 51099 2 . THR 69 69 51099 2 . GLU 70 70 51099 2 . PHE 71 71 51099 2 . THR 72 72 51099 2 . PRO 73 73 51099 2 . THR 74 74 51099 2 . GLU 75 75 51099 2 . LYS 76 76 51099 2 . ASP 77 77 51099 2 . GLU 78 78 51099 2 . TYR 79 79 51099 2 . ALA 80 80 51099 2 . CYS 81 81 51099 2 . ARG 82 82 51099 2 . VAL 83 83 51099 2 . ASN 84 84 51099 2 . HIS 85 85 51099 2 . VAL 86 86 51099 2 . THR 87 87 51099 2 . LEU 88 88 51099 2 . SER 89 89 51099 2 . GLN 90 90 51099 2 . PRO 91 91 51099 2 . LYS 92 92 51099 2 . ILE 93 93 51099 2 . VAL 94 94 51099 2 . LYS 95 95 51099 2 . TRP 96 96 51099 2 . ASP 97 97 51099 2 . ARG 98 98 51099 2 . ASP 99 99 51099 2 . MET 100 100 51099 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 51099 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _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 ; EEFGRC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLU . 51099 3 2 . GLU . 51099 3 3 . PHE . 51099 3 4 . GLY . 51099 3 5 . ARG . 51099 3 6 . CYS . 51099 3 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 51099 3 . GLU 2 2 51099 3 . PHE 3 3 51099 3 . GLY 4 4 51099 3 . ARG 5 5 51099 3 . CYS 6 6 51099 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 51099 _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 . . . . . . . . . . . . . 51099 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51099 1 3 3 $entity_3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51099 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 51099 _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 BL21DE3 . . plasmid . . pET22b+ . . . 51099 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21DE3 . . plasmid . . pET22b+ . . . 51099 1 3 3 $entity_3 . 'obtained from a vendor' . . . . . . . . . plasmid . . . . . . 51099 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51099 _Sample.ID 1 _Sample.Name 'Human Beta-2 microglobulin with HLA-B*44:05/6mer' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'With 1X Roche protease inhibitor' _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 'Human Beta-2 microglobulin' '[U-13C; U-15N; U-2H; 99% 1HD-Ile,Leu; 99% 1HG-Val]' . . 2 $entity_2 . . 500 . . uM . . . . 51099 1 2 HLA-B*44:05 'natural abundance' . . 1 $entity_1 . . 500 . . uM . . . . 51099 1 3 'EEFGRC peptide' 'natural abundance' . . 3 $entity_3 . . 500 . . uM . . . . 51099 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51099 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51099 1 6 'sodium azide' 'natural abundance' . . . . . . 1.6 . . mM . . . . 51099 1 7 EDTA 'natural abundance' . . . . . . 5 . . mM . . . . 51099 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 51099 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard Phosphate Buffer' _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' 50 . mM 51099 1 pH 7.2 . pH 51099 1 pressure 1 . atm 51099 1 temperature 298 . K 51099 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51099 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51099 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51099 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51099 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51099 _Software.ID 3 _Software.Type . _Software.Name TALOS+ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51099 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 51099 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'FOX CHASE 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51099 _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-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51099 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 51099 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Referencing _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 'methyl carbon' . . . . ppm 0 internal direct 1 . . . . . 51099 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 51099 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 51099 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Human Beta-2 microglobulin with HLA-B*44:05/6mer' _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-13C HSQC' . . . 51099 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 1 $software_1 . . 51099 1 2 $software_2 . . 51099 1 3 $software_3 . . 51099 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 . 2 . 2 2 2 ILE HD11 H 1 0.746 . . 1 . . . . . 1 I QD1 . 51099 1 2 . 2 . 2 2 2 ILE HD12 H 1 0.746 . . 1 . . . . . 1 I QD1 . 51099 1 3 . 2 . 2 2 2 ILE HD13 H 1 0.746 . . 1 . . . . . 1 I QD1 . 51099 1 4 . 2 . 2 2 2 ILE CD1 C 13 11.989 . . 1 . . . . . 1 I CD1 . 51099 1 5 . 2 . 2 8 8 ILE HD11 H 1 0.674 . . 1 . . . . . 7 I QD1 . 51099 1 6 . 2 . 2 8 8 ILE HD12 H 1 0.674 . . 1 . . . . . 7 I QD1 . 51099 1 7 . 2 . 2 8 8 ILE HD13 H 1 0.674 . . 1 . . . . . 7 I QD1 . 51099 1 8 . 2 . 2 8 8 ILE CD1 C 13 15.046 . . 1 . . . . . 7 I CD1 . 51099 1 9 . 2 . 2 10 10 VAL HG11 H 1 0.973 . . 2 . . . . . 9 V QG1 . 51099 1 10 . 2 . 2 10 10 VAL HG12 H 1 0.973 . . 2 . . . . . 9 V QG1 . 51099 1 11 . 2 . 2 10 10 VAL HG13 H 1 0.973 . . 2 . . . . . 9 V QG1 . 51099 1 12 . 2 . 2 10 10 VAL HG21 H 1 0.988 . . 2 . . . . . 9 V QG2 . 51099 1 13 . 2 . 2 10 10 VAL HG22 H 1 0.988 . . 2 . . . . . 9 V QG2 . 51099 1 14 . 2 . 2 10 10 VAL HG23 H 1 0.988 . . 2 . . . . . 9 V QG2 . 51099 1 15 . 2 . 2 10 10 VAL CG1 C 13 20.485 . . 2 . . . . . 9 V CG1 . 51099 1 16 . 2 . 2 10 10 VAL CG2 C 13 23.827 . . 2 . . . . . 9 V CG2 . 51099 1 17 . 2 . 2 24 24 LEU HD11 H 1 -0.029 . . 2 . . . . . 23 L QD1 . 51099 1 18 . 2 . 2 24 24 LEU HD12 H 1 -0.029 . . 2 . . . . . 23 L QD1 . 51099 1 19 . 2 . 2 24 24 LEU HD13 H 1 -0.029 . . 2 . . . . . 23 L QD1 . 51099 1 20 . 2 . 2 24 24 LEU HD21 H 1 -0.690 . . 2 . . . . . 23 L QD2 . 51099 1 21 . 2 . 2 24 24 LEU HD22 H 1 -0.690 . . 2 . . . . . 23 L QD2 . 51099 1 22 . 2 . 2 24 24 LEU HD23 H 1 -0.690 . . 2 . . . . . 23 L QD2 . 51099 1 23 . 2 . 2 24 24 LEU CD1 C 13 26.111 . . 2 . . . . . 23 L CD1 . 51099 1 24 . 2 . 2 24 24 LEU CD2 C 13 20.316 . . 2 . . . . . 23 L CD2 . 51099 1 25 . 2 . 2 28 28 VAL HG11 H 1 0.981 . . 2 . . . . . 27 V QG1 . 51099 1 26 . 2 . 2 28 28 VAL HG12 H 1 0.981 . . 2 . . . . . 27 V QG1 . 51099 1 27 . 2 . 2 28 28 VAL HG13 H 1 0.981 . . 2 . . . . . 27 V QG1 . 51099 1 28 . 2 . 2 28 28 VAL HG21 H 1 0.740 . . 2 . . . . . 27 V QG2 . 51099 1 29 . 2 . 2 28 28 VAL HG22 H 1 0.740 . . 2 . . . . . 27 V QG2 . 51099 1 30 . 2 . 2 28 28 VAL HG23 H 1 0.740 . . 2 . . . . . 27 V QG2 . 51099 1 31 . 2 . 2 28 28 VAL CG1 C 13 21.000 . . 2 . . . . . 27 V CG1 . 51099 1 32 . 2 . 2 28 28 VAL CG2 C 13 23.552 . . 2 . . . . . 27 V CG2 . 51099 1 33 . 2 . 2 36 36 ILE HD11 H 1 -0.531 . . 1 . . . . . 35 I QD1 . 51099 1 34 . 2 . 2 36 36 ILE HD12 H 1 -0.531 . . 1 . . . . . 35 I QD1 . 51099 1 35 . 2 . 2 36 36 ILE HD13 H 1 -0.531 . . 1 . . . . . 35 I QD1 . 51099 1 36 . 2 . 2 36 36 ILE CD1 C 13 12.784 . . 1 . . . . . 35 I CD1 . 51099 1 37 . 2 . 2 38 38 VAL HG11 H 1 0.188 . . 2 . . . . . 37 V QG1 . 51099 1 38 . 2 . 2 38 38 VAL HG12 H 1 0.188 . . 2 . . . . . 37 V QG1 . 51099 1 39 . 2 . 2 38 38 VAL HG13 H 1 0.188 . . 2 . . . . . 37 V QG1 . 51099 1 40 . 2 . 2 38 38 VAL HG21 H 1 0.382 . . 2 . . . . . 37 V QG2 . 51099 1 41 . 2 . 2 38 38 VAL HG22 H 1 0.382 . . 2 . . . . . 37 V QG2 . 51099 1 42 . 2 . 2 38 38 VAL HG23 H 1 0.382 . . 2 . . . . . 37 V QG2 . 51099 1 43 . 2 . 2 38 38 VAL CG1 C 13 21.557 . . 2 . . . . . 37 V CG1 . 51099 1 44 . 2 . 2 38 38 VAL CG2 C 13 21.853 . . 2 . . . . . 37 V CG2 . 51099 1 45 . 2 . 2 40 40 LEU HD21 H 1 0.700 . . 2 . . . . . 39 L QD2 . 51099 1 46 . 2 . 2 40 40 LEU HD22 H 1 0.700 . . 2 . . . . . 39 L QD2 . 51099 1 47 . 2 . 2 40 40 LEU HD23 H 1 0.700 . . 2 . . . . . 39 L QD2 . 51099 1 48 . 2 . 2 40 40 LEU CD2 C 13 26.038 . . 2 . . . . . 39 L CD2 . 51099 1 49 . 2 . 2 41 41 LEU HD11 H 1 0.569 . . 2 . . . . . 40 L QD1 . 51099 1 50 . 2 . 2 41 41 LEU HD12 H 1 0.569 . . 2 . . . . . 40 L QD1 . 51099 1 51 . 2 . 2 41 41 LEU HD13 H 1 0.569 . . 2 . . . . . 40 L QD1 . 51099 1 52 . 2 . 2 41 41 LEU HD21 H 1 0.384 . . 2 . . . . . 40 L QD2 . 51099 1 53 . 2 . 2 41 41 LEU HD22 H 1 0.384 . . 2 . . . . . 40 L QD2 . 51099 1 54 . 2 . 2 41 41 LEU HD23 H 1 0.384 . . 2 . . . . . 40 L QD2 . 51099 1 55 . 2 . 2 41 41 LEU CD1 C 13 25.610 . . 2 . . . . . 40 L CD1 . 51099 1 56 . 2 . 2 41 41 LEU CD2 C 13 22.469 . . 2 . . . . . 40 L CD2 . 51099 1 57 . 2 . 2 47 47 ILE HD11 H 1 0.816 . . 1 . . . . . 46 I QD1 . 51099 1 58 . 2 . 2 47 47 ILE HD12 H 1 0.816 . . 1 . . . . . 46 I QD1 . 51099 1 59 . 2 . 2 47 47 ILE HD13 H 1 0.816 . . 1 . . . . . 46 I QD1 . 51099 1 60 . 2 . 2 47 47 ILE CD1 C 13 13.643 . . 1 . . . . . 46 I CD1 . 51099 1 61 . 2 . 2 50 50 VAL HG21 H 1 0.974 . . 2 . . . . . 49 V QG2 . 51099 1 62 . 2 . 2 50 50 VAL HG22 H 1 0.974 . . 2 . . . . . 49 V QG2 . 51099 1 63 . 2 . 2 50 50 VAL HG23 H 1 0.974 . . 2 . . . . . 49 V QG2 . 51099 1 64 . 2 . 2 50 50 VAL CG2 C 13 21.969 . . 2 . . . . . 49 V CG2 . 51099 1 65 . 2 . 2 55 55 LEU HD21 H 1 0.899 . . 2 . . . . . 54 L QD2 . 51099 1 66 . 2 . 2 55 55 LEU HD22 H 1 0.899 . . 2 . . . . . 54 L QD2 . 51099 1 67 . 2 . 2 55 55 LEU HD23 H 1 0.899 . . 2 . . . . . 54 L QD2 . 51099 1 68 . 2 . 2 55 55 LEU CD2 C 13 24.686 . . 2 . . . . . 54 L CD2 . 51099 1 69 . 2 . 2 65 65 LEU HD11 H 1 0.996 . . 2 . . . . . 64 L QD1 . 51099 1 70 . 2 . 2 65 65 LEU HD12 H 1 0.996 . . 2 . . . . . 64 L QD1 . 51099 1 71 . 2 . 2 65 65 LEU HD13 H 1 0.996 . . 2 . . . . . 64 L QD1 . 51099 1 72 . 2 . 2 65 65 LEU CD1 C 13 25.452 . . 2 . . . . . 64 L CD1 . 51099 1 73 . 2 . 2 83 83 VAL HG11 H 1 0.538 . . 2 . . . . . 82 V QG1 . 51099 1 74 . 2 . 2 83 83 VAL HG12 H 1 0.538 . . 2 . . . . . 82 V QG1 . 51099 1 75 . 2 . 2 83 83 VAL HG13 H 1 0.538 . . 2 . . . . . 82 V QG1 . 51099 1 76 . 2 . 2 83 83 VAL HG21 H 1 0.755 . . 2 . . . . . 82 V QG2 . 51099 1 77 . 2 . 2 83 83 VAL HG22 H 1 0.755 . . 2 . . . . . 82 V QG2 . 51099 1 78 . 2 . 2 83 83 VAL HG23 H 1 0.755 . . 2 . . . . . 82 V QG2 . 51099 1 79 . 2 . 2 83 83 VAL CG1 C 13 21.062 . . 2 . . . . . 82 V CG1 . 51099 1 80 . 2 . 2 83 83 VAL CG2 C 13 22.854 . . 2 . . . . . 82 V CG2 . 51099 1 81 . 2 . 2 86 86 VAL HG11 H 1 0.555 . . 2 . . . . . 85 V QG1 . 51099 1 82 . 2 . 2 86 86 VAL HG12 H 1 0.555 . . 2 . . . . . 85 V QG1 . 51099 1 83 . 2 . 2 86 86 VAL HG13 H 1 0.555 . . 2 . . . . . 85 V QG1 . 51099 1 84 . 2 . 2 86 86 VAL HG21 H 1 0.842 . . 2 . . . . . 85 V QG2 . 51099 1 85 . 2 . 2 86 86 VAL HG22 H 1 0.842 . . 2 . . . . . 85 V QG2 . 51099 1 86 . 2 . 2 86 86 VAL HG23 H 1 0.842 . . 2 . . . . . 85 V QG2 . 51099 1 87 . 2 . 2 86 86 VAL CG1 C 13 19.230 . . 2 . . . . . 85 V CG1 . 51099 1 88 . 2 . 2 86 86 VAL CG2 C 13 20.462 . . 2 . . . . . 85 V CG2 . 51099 1 89 . 2 . 2 88 88 LEU HD11 H 1 0.799 . . 2 . . . . . 87 L QD1 . 51099 1 90 . 2 . 2 88 88 LEU HD12 H 1 0.799 . . 2 . . . . . 87 L QD1 . 51099 1 91 . 2 . 2 88 88 LEU HD13 H 1 0.799 . . 2 . . . . . 87 L QD1 . 51099 1 92 . 2 . 2 88 88 LEU HD21 H 1 0.938 . . 2 . . . . . 87 L QD2 . 51099 1 93 . 2 . 2 88 88 LEU HD22 H 1 0.938 . . 2 . . . . . 87 L QD2 . 51099 1 94 . 2 . 2 88 88 LEU HD23 H 1 0.938 . . 2 . . . . . 87 L QD2 . 51099 1 95 . 2 . 2 88 88 LEU CD1 C 13 23.086 . . 2 . . . . . 87 L CD1 . 51099 1 96 . 2 . 2 88 88 LEU CD2 C 13 23.051 . . 2 . . . . . 87 L CD2 . 51099 1 97 . 2 . 2 93 93 ILE HD11 H 1 0.723 . . 1 . . . . . 92 I QD1 . 51099 1 98 . 2 . 2 93 93 ILE HD12 H 1 0.723 . . 1 . . . . . 92 I QD1 . 51099 1 99 . 2 . 2 93 93 ILE HD13 H 1 0.723 . . 1 . . . . . 92 I QD1 . 51099 1 100 . 2 . 2 93 93 ILE CD1 C 13 13.011 . . 1 . . . . . 92 I CD1 . 51099 1 101 . 2 . 2 94 94 VAL HG11 H 1 1.049 . . 2 . . . . . 93 V QG1 . 51099 1 102 . 2 . 2 94 94 VAL HG12 H 1 1.049 . . 2 . . . . . 93 V QG1 . 51099 1 103 . 2 . 2 94 94 VAL HG13 H 1 1.049 . . 2 . . . . . 93 V QG1 . 51099 1 104 . 2 . 2 94 94 VAL HG21 H 1 0.889 . . 2 . . . . . 93 V QG2 . 51099 1 105 . 2 . 2 94 94 VAL HG22 H 1 0.889 . . 2 . . . . . 93 V QG2 . 51099 1 106 . 2 . 2 94 94 VAL HG23 H 1 0.889 . . 2 . . . . . 93 V QG2 . 51099 1 107 . 2 . 2 94 94 VAL CG1 C 13 21.323 . . 2 . . . . . 93 V CG1 . 51099 1 108 . 2 . 2 94 94 VAL CG2 C 13 21.431 . . 2 . . . . . 93 V CG2 . 51099 1 stop_ save_