data_28107 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ILVproS methyl chemical shift assignments of HLA-A*02:01, a human class I major histocompatibility complex heavy chain, bound to TAX9 and human beta-2 microglobulin ; _BMRB_accession_number 28107 _BMRB_flat_file_name bmr28107.str _Entry_type original _Submission_date 2020-03-24 _Accession_date 2020-03-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McShan Andrew C. . 2 Sgourakis Nikolaos G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 37 "13C chemical shifts" 37 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-02 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 28108 'Entry containing the HLA-A*02:01 / human beta-2 microglobulin (in complex with the chaperone TAPBPR)' stop_ _Original_release_date 2020-03-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; TAPBPR Promotes Loading of Cargo on MHC-I Molecules Using a Peptide Trap ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McShan Andrew C. . 2 Sgourakis Nikolaos G. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TAX9/HLA-A0201/hb2m _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HLA-A*02:01 $HLA-A-02-01 hb2m $beta-2_microglobulin TAX9 $TAX9 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'major histocompatibility complex' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HLA-A-02-01 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HLA-A*02:01 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'major histocompatibility complex heavy chain; immune system' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 276 _Mol_residue_sequence ; GSHSMRYFFTSVSRPGRGEP RFIAVGYVDDTQFVRFDSDA ASQRMEPRAPWIEQEGPEYW DGETRKVKAHSQTHRVDLGT LRGYYNQSEAGSHTVQRMYG CDVGSDWRFLRGYHQYAYDG KDYIALKEDLRSWTAADMAA QTTKHKWEAAHVAEQLRAYL EGTCVEWLRRYLENGKETLQ RTDAPKTHMTHHAVSDHEAT LRCWALSFYPAEITLTWQRD GEDQTQDTELVETRPAGDGT FQKWAAVVVPSGQEQRYTCH VQHEGLPKPLTLRWEP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 SER 5 MET 6 ARG 7 TYR 8 PHE 9 PHE 10 THR 11 SER 12 VAL 13 SER 14 ARG 15 PRO 16 GLY 17 ARG 18 GLY 19 GLU 20 PRO 21 ARG 22 PHE 23 ILE 24 ALA 25 VAL 26 GLY 27 TYR 28 VAL 29 ASP 30 ASP 31 THR 32 GLN 33 PHE 34 VAL 35 ARG 36 PHE 37 ASP 38 SER 39 ASP 40 ALA 41 ALA 42 SER 43 GLN 44 ARG 45 MET 46 GLU 47 PRO 48 ARG 49 ALA 50 PRO 51 TRP 52 ILE 53 GLU 54 GLN 55 GLU 56 GLY 57 PRO 58 GLU 59 TYR 60 TRP 61 ASP 62 GLY 63 GLU 64 THR 65 ARG 66 LYS 67 VAL 68 LYS 69 ALA 70 HIS 71 SER 72 GLN 73 THR 74 HIS 75 ARG 76 VAL 77 ASP 78 LEU 79 GLY 80 THR 81 LEU 82 ARG 83 GLY 84 TYR 85 TYR 86 ASN 87 GLN 88 SER 89 GLU 90 ALA 91 GLY 92 SER 93 HIS 94 THR 95 VAL 96 GLN 97 ARG 98 MET 99 TYR 100 GLY 101 CYS 102 ASP 103 VAL 104 GLY 105 SER 106 ASP 107 TRP 108 ARG 109 PHE 110 LEU 111 ARG 112 GLY 113 TYR 114 HIS 115 GLN 116 TYR 117 ALA 118 TYR 119 ASP 120 GLY 121 LYS 122 ASP 123 TYR 124 ILE 125 ALA 126 LEU 127 LYS 128 GLU 129 ASP 130 LEU 131 ARG 132 SER 133 TRP 134 THR 135 ALA 136 ALA 137 ASP 138 MET 139 ALA 140 ALA 141 GLN 142 THR 143 THR 144 LYS 145 HIS 146 LYS 147 TRP 148 GLU 149 ALA 150 ALA 151 HIS 152 VAL 153 ALA 154 GLU 155 GLN 156 LEU 157 ARG 158 ALA 159 TYR 160 LEU 161 GLU 162 GLY 163 THR 164 CYS 165 VAL 166 GLU 167 TRP 168 LEU 169 ARG 170 ARG 171 TYR 172 LEU 173 GLU 174 ASN 175 GLY 176 LYS 177 GLU 178 THR 179 LEU 180 GLN 181 ARG 182 THR 183 ASP 184 ALA 185 PRO 186 LYS 187 THR 188 HIS 189 MET 190 THR 191 HIS 192 HIS 193 ALA 194 VAL 195 SER 196 ASP 197 HIS 198 GLU 199 ALA 200 THR 201 LEU 202 ARG 203 CYS 204 TRP 205 ALA 206 LEU 207 SER 208 PHE 209 TYR 210 PRO 211 ALA 212 GLU 213 ILE 214 THR 215 LEU 216 THR 217 TRP 218 GLN 219 ARG 220 ASP 221 GLY 222 GLU 223 ASP 224 GLN 225 THR 226 GLN 227 ASP 228 THR 229 GLU 230 LEU 231 VAL 232 GLU 233 THR 234 ARG 235 PRO 236 ALA 237 GLY 238 ASP 239 GLY 240 THR 241 PHE 242 GLN 243 LYS 244 TRP 245 ALA 246 ALA 247 VAL 248 VAL 249 VAL 250 PRO 251 SER 252 GLY 253 GLN 254 GLU 255 GLN 256 ARG 257 TYR 258 THR 259 CYS 260 HIS 261 VAL 262 GLN 263 HIS 264 GLU 265 GLY 266 LEU 267 PRO 268 LYS 269 PRO 270 LEU 271 THR 272 LEU 273 ARG 274 TRP 275 GLU 276 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_beta-2_microglobulin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta-2_microglobulin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'major histocompatibility complex light chain; immune system' stop_ _Details . _Residue_count 99 _Mol_residue_sequence ; IQRTPKIQVYSRHPAENGKS NFLNCYVSGFHPSDIEVDLL KNGERIEKVEHSDLSFSKDW SFYLLYYTEFTPTEKDEYAC RVNHVTLSQPKIVKWDRDM ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 GLN 3 ARG 4 THR 5 PRO 6 LYS 7 ILE 8 GLN 9 VAL 10 TYR 11 SER 12 ARG 13 HIS 14 PRO 15 ALA 16 GLU 17 ASN 18 GLY 19 LYS 20 SER 21 ASN 22 PHE 23 LEU 24 ASN 25 CYS 26 TYR 27 VAL 28 SER 29 GLY 30 PHE 31 HIS 32 PRO 33 SER 34 ASP 35 ILE 36 GLU 37 VAL 38 ASP 39 LEU 40 LEU 41 LYS 42 ASN 43 GLY 44 GLU 45 ARG 46 ILE 47 GLU 48 LYS 49 VAL 50 GLU 51 HIS 52 SER 53 ASP 54 LEU 55 SER 56 PHE 57 SER 58 LYS 59 ASP 60 TRP 61 SER 62 PHE 63 TYR 64 LEU 65 LEU 66 TYR 67 TYR 68 THR 69 GLU 70 PHE 71 THR 72 PRO 73 THR 74 GLU 75 LYS 76 ASP 77 GLU 78 TYR 79 ALA 80 CYS 81 ARG 82 VAL 83 ASN 84 HIS 85 VAL 86 THR 87 LEU 88 SER 89 GLN 90 PRO 91 LYS 92 ILE 93 VAL 94 LYS 95 TRP 96 ASP 97 ARG 98 ASP 99 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_TAX9 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TAX9 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'HTLV-1 TAX9 peptide; major histocompatibility complex epitope' stop_ _Details . _Residue_count 9 _Mol_residue_sequence ; LLFGYPVYV ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LEU 3 PHE 4 GLY 5 TYR 6 PRO 7 VAL 8 TYR 9 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HLA-A-02-01 Human 9606 Eukaryota Metazoa Homo sapiens $beta-2_microglobulin Human 9606 Eukaryota Metazoa Homo sapiens $TAX9 HTLV-1 11908 Viruses . Deltaretrovirus HTLV-1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $HLA-A-02-01 'recombinant technology' . . . . pET22b $beta-2_microglobulin 'recombinant technology' . . . . pET28a $TAX9 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HLA-A-02-01 500 uM '[U-15N] ILVproS' $beta-2_microglobulin 500 uM 'natural abundance' $TAX9 500 uM 'natural abundance' NaCl 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_methyl_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY methyl' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 water H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HMQC' '3D 1H-13C NOESY methyl' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HLA-A*02:01 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 12 12 VAL HG2 H 0.881 . 1 2 12 12 VAL CG2 C 20.895 . 1 3 23 23 ILE HD1 H 0.897 . 1 4 23 23 ILE CD1 C 14.280 . 1 5 25 25 VAL HG2 H 1.125 . 1 6 25 25 VAL CG2 C 20.896 . 1 7 28 28 VAL HG2 H 0.770 . 1 8 28 28 VAL CG2 C 22.227 . 1 9 34 34 VAL HG2 H 0.282 . 1 10 34 34 VAL CG2 C 17.025 . 1 11 52 52 ILE HD1 H 0.841 . 1 12 52 52 ILE CD1 C 15.852 . 1 13 67 67 VAL HG2 H 0.993 . 1 14 67 67 VAL CG2 C 24.155 . 1 15 76 76 VAL HG2 H 0.733 . 1 16 76 76 VAL CG2 C 20.639 . 1 17 78 78 LEU HD2 H 1.117 . 1 18 78 78 LEU CD2 C 24.230 . 1 19 81 81 LEU HD2 H 0.050 . 1 20 81 81 LEU CD2 C 22.922 . 1 21 95 95 VAL HG2 H 1.116 . 1 22 95 95 VAL CG2 C 22.158 . 1 23 103 103 VAL HG2 H 0.824 . 1 24 103 103 VAL CG2 C 18.765 . 1 25 110 110 LEU HD2 H 0.761 . 1 26 110 110 LEU CD2 C 23.743 . 1 27 124 124 ILE HD1 H 0.103 . 1 28 124 124 ILE CD1 C 13.581 . 1 29 126 126 LEU HD2 H 0.468 . 1 30 126 126 LEU CD2 C 27.465 . 1 31 130 130 LEU HD2 H 0.812 . 1 32 130 130 LEU CD2 C 22.707 . 1 33 152 152 VAL HG2 H 0.823 . 1 34 152 152 VAL CG2 C 23.120 . 1 35 156 156 LEU HD2 H -0.205 . 1 36 156 156 LEU CD2 C 23.042 . 1 37 160 160 LEU HD2 H 1.316 . 1 38 160 160 LEU CD2 C 22.745 . 1 39 165 165 VAL HG2 H 1.286 . 1 40 165 165 VAL CG2 C 23.400 . 1 41 168 168 LEU HD2 H 0.919 . 1 42 168 168 LEU CD2 C 27.647 . 1 43 172 172 LEU HD2 H -0.060 . 1 44 172 172 LEU CD2 C 22.376 . 1 45 179 179 LEU HD2 H 0.842 . 1 46 179 179 LEU CD2 C 21.402 . 1 47 194 194 VAL HG2 H 0.770 . 1 48 194 194 VAL CG2 C 20.938 . 1 49 201 201 LEU HD2 H 0.548 . 1 50 201 201 LEU CD2 C 24.038 . 1 51 206 206 LEU HD2 H 1.276 . 1 52 206 206 LEU CD2 C 23.815 . 1 53 213 213 ILE HD1 H -0.572 . 1 54 213 213 ILE CD1 C 13.042 . 1 55 215 215 LEU HD2 H 0.662 . 1 56 215 215 LEU CD2 C 25.822 . 1 57 230 230 LEU HD2 H 1.010 . 1 58 230 230 LEU CD2 C 25.717 . 1 59 231 231 VAL HG2 H -0.078 . 1 60 231 231 VAL CG2 C 17.011 . 1 61 247 247 VAL HG2 H -0.046 . 1 62 247 247 VAL CG2 C 19.223 . 1 63 248 248 VAL HG2 H 0.719 . 1 64 248 248 VAL CG2 C 21.038 . 1 65 249 249 VAL HG2 H 0.239 . 1 66 249 249 VAL CG2 C 18.298 . 1 67 261 261 VAL HG2 H 0.651 . 1 68 261 261 VAL CG2 C 19.835 . 1 69 266 266 LEU HD2 H 1.060 . 1 70 266 266 LEU CD2 C 23.474 . 1 71 270 270 LEU HD2 H 0.926 . 1 72 270 270 LEU CD2 C 23.664 . 1 73 272 272 LEU HD2 H 0.845 . 1 74 272 272 LEU CD2 C 24.972 . 1 stop_ save_