data_28107 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28107 _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 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-24 _Entry.Accession_date 2020-03-24 _Entry.Last_release_date 2020-03-25 _Entry.Original_release_date 2020-03-25 _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 Andrew McShan . C. . . 28107 2 Nikolaos Sgourakis . G. . . 28107 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Sgourakis lab; UC Santa Cruz' . 28107 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28107 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 37 28107 '1H chemical shifts' 111 28107 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-08-05 2020-03-24 update BMRB 'update entry citation' 28107 1 . . 2020-04-02 2020-03-24 original author 'original release' 28107 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28108 'Entry containing the HLA-A*02:01 / human beta-2 microglobulin (in complex with the chaperone TAPBPR)' 28107 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28107 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34039964 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; TAPBPR Promotes Loading of Cargo on MHC-I Molecules Using a Peptide Trap ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 12 _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 3174 _Citation.Page_last 3174 _Citation.Year 2021 _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 Andrew McShan A. C. . . 28107 1 2 Christine Devlin C. A. . . 28107 1 3 Giora Morozov G. I. . . 28107 1 4 Sarah Overall S. A. . . 28107 1 5 Danai Moschidi D. . . . 28107 1 6 Neha Akella N. . . . 28107 1 7 Erik Procko E. . . . 28107 1 8 Nikolaos Sgourakis N. G. . . 28107 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28107 _Assembly.ID 1 _Assembly.Name TAX9/HLA-A0201/hb2m _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HLA-A*02:01 1 $HLA-A-02-01 A . yes native no no . . . 28107 1 2 hb2m 2 $beta-2_microglobulin B . no native no no . . . 28107 1 3 TAX9 3 $TAX9 C . no native no no . . . 28107 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 101 101 SG . 1 . 1 CYS 164 164 SG . . . . . . . . . . . . 28107 1 2 disulfide single . 1 . 1 CYS 203 203 SG . 1 . 1 CYS 259 259 SG . . . . . . . . . . . . 28107 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'major histocompatibility complex' 28107 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HLA-A-02-01 _Entity.Sf_category entity _Entity.Sf_framecode HLA-A-02-01 _Entity.Entry_ID 28107 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HLA-A*02:01 _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 ; GSHSMRYFFTSVSRPGRGEP RFIAVGYVDDTQFVRFDSDA ASQRMEPRAPWIEQEGPEYW DGETRKVKAHSQTHRVDLGT LRGYYNQSEAGSHTVQRMYG CDVGSDWRFLRGYHQYAYDG KDYIALKEDLRSWTAADMAA QTTKHKWEAAHVAEQLRAYL EGTCVEWLRRYLENGKETLQ RTDAPKTHMTHHAVSDHEAT LRCWALSFYPAEITLTWQRD GEDQTQDTELVETRPAGDGT FQKWAAVVVPSGQEQRYTCH VQHEGLPKPLTLRWEP ; _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 276 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'major histocompatibility complex heavy chain; immune system' 28107 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 . GLY . 28107 1 2 . SER . 28107 1 3 . HIS . 28107 1 4 . SER . 28107 1 5 . MET . 28107 1 6 . ARG . 28107 1 7 . TYR . 28107 1 8 . PHE . 28107 1 9 . PHE . 28107 1 10 . THR . 28107 1 11 . SER . 28107 1 12 . VAL . 28107 1 13 . SER . 28107 1 14 . ARG . 28107 1 15 . PRO . 28107 1 16 . GLY . 28107 1 17 . ARG . 28107 1 18 . GLY . 28107 1 19 . GLU . 28107 1 20 . PRO . 28107 1 21 . ARG . 28107 1 22 . PHE . 28107 1 23 . ILE . 28107 1 24 . ALA . 28107 1 25 . VAL . 28107 1 26 . GLY . 28107 1 27 . TYR . 28107 1 28 . VAL . 28107 1 29 . ASP . 28107 1 30 . ASP . 28107 1 31 . THR . 28107 1 32 . GLN . 28107 1 33 . PHE . 28107 1 34 . VAL . 28107 1 35 . ARG . 28107 1 36 . PHE . 28107 1 37 . ASP . 28107 1 38 . SER . 28107 1 39 . ASP . 28107 1 40 . ALA . 28107 1 41 . ALA . 28107 1 42 . SER . 28107 1 43 . GLN . 28107 1 44 . ARG . 28107 1 45 . MET . 28107 1 46 . GLU . 28107 1 47 . PRO . 28107 1 48 . ARG . 28107 1 49 . ALA . 28107 1 50 . PRO . 28107 1 51 . TRP . 28107 1 52 . ILE . 28107 1 53 . GLU . 28107 1 54 . GLN . 28107 1 55 . GLU . 28107 1 56 . GLY . 28107 1 57 . PRO . 28107 1 58 . GLU . 28107 1 59 . TYR . 28107 1 60 . TRP . 28107 1 61 . ASP . 28107 1 62 . GLY . 28107 1 63 . GLU . 28107 1 64 . THR . 28107 1 65 . ARG . 28107 1 66 . LYS . 28107 1 67 . VAL . 28107 1 68 . LYS . 28107 1 69 . ALA . 28107 1 70 . HIS . 28107 1 71 . SER . 28107 1 72 . GLN . 28107 1 73 . THR . 28107 1 74 . HIS . 28107 1 75 . ARG . 28107 1 76 . VAL . 28107 1 77 . ASP . 28107 1 78 . LEU . 28107 1 79 . GLY . 28107 1 80 . THR . 28107 1 81 . LEU . 28107 1 82 . ARG . 28107 1 83 . GLY . 28107 1 84 . TYR . 28107 1 85 . TYR . 28107 1 86 . ASN . 28107 1 87 . GLN . 28107 1 88 . SER . 28107 1 89 . GLU . 28107 1 90 . ALA . 28107 1 91 . GLY . 28107 1 92 . SER . 28107 1 93 . HIS . 28107 1 94 . THR . 28107 1 95 . VAL . 28107 1 96 . GLN . 28107 1 97 . ARG . 28107 1 98 . MET . 28107 1 99 . TYR . 28107 1 100 . GLY . 28107 1 101 . CYS . 28107 1 102 . ASP . 28107 1 103 . VAL . 28107 1 104 . GLY . 28107 1 105 . SER . 28107 1 106 . ASP . 28107 1 107 . TRP . 28107 1 108 . ARG . 28107 1 109 . PHE . 28107 1 110 . LEU . 28107 1 111 . ARG . 28107 1 112 . GLY . 28107 1 113 . TYR . 28107 1 114 . HIS . 28107 1 115 . GLN . 28107 1 116 . TYR . 28107 1 117 . ALA . 28107 1 118 . TYR . 28107 1 119 . ASP . 28107 1 120 . GLY . 28107 1 121 . LYS . 28107 1 122 . ASP . 28107 1 123 . TYR . 28107 1 124 . ILE . 28107 1 125 . ALA . 28107 1 126 . LEU . 28107 1 127 . LYS . 28107 1 128 . GLU . 28107 1 129 . ASP . 28107 1 130 . LEU . 28107 1 131 . ARG . 28107 1 132 . SER . 28107 1 133 . TRP . 28107 1 134 . THR . 28107 1 135 . ALA . 28107 1 136 . ALA . 28107 1 137 . ASP . 28107 1 138 . MET . 28107 1 139 . ALA . 28107 1 140 . ALA . 28107 1 141 . GLN . 28107 1 142 . THR . 28107 1 143 . THR . 28107 1 144 . LYS . 28107 1 145 . HIS . 28107 1 146 . LYS . 28107 1 147 . TRP . 28107 1 148 . GLU . 28107 1 149 . ALA . 28107 1 150 . ALA . 28107 1 151 . HIS . 28107 1 152 . VAL . 28107 1 153 . ALA . 28107 1 154 . GLU . 28107 1 155 . GLN . 28107 1 156 . LEU . 28107 1 157 . ARG . 28107 1 158 . ALA . 28107 1 159 . TYR . 28107 1 160 . LEU . 28107 1 161 . GLU . 28107 1 162 . GLY . 28107 1 163 . THR . 28107 1 164 . CYS . 28107 1 165 . VAL . 28107 1 166 . GLU . 28107 1 167 . TRP . 28107 1 168 . LEU . 28107 1 169 . ARG . 28107 1 170 . ARG . 28107 1 171 . TYR . 28107 1 172 . LEU . 28107 1 173 . GLU . 28107 1 174 . ASN . 28107 1 175 . GLY . 28107 1 176 . LYS . 28107 1 177 . GLU . 28107 1 178 . THR . 28107 1 179 . LEU . 28107 1 180 . GLN . 28107 1 181 . ARG . 28107 1 182 . THR . 28107 1 183 . ASP . 28107 1 184 . ALA . 28107 1 185 . PRO . 28107 1 186 . LYS . 28107 1 187 . THR . 28107 1 188 . HIS . 28107 1 189 . MET . 28107 1 190 . THR . 28107 1 191 . HIS . 28107 1 192 . HIS . 28107 1 193 . ALA . 28107 1 194 . VAL . 28107 1 195 . SER . 28107 1 196 . ASP . 28107 1 197 . HIS . 28107 1 198 . GLU . 28107 1 199 . ALA . 28107 1 200 . THR . 28107 1 201 . LEU . 28107 1 202 . ARG . 28107 1 203 . CYS . 28107 1 204 . TRP . 28107 1 205 . ALA . 28107 1 206 . LEU . 28107 1 207 . SER . 28107 1 208 . PHE . 28107 1 209 . TYR . 28107 1 210 . PRO . 28107 1 211 . ALA . 28107 1 212 . GLU . 28107 1 213 . ILE . 28107 1 214 . THR . 28107 1 215 . LEU . 28107 1 216 . THR . 28107 1 217 . TRP . 28107 1 218 . GLN . 28107 1 219 . ARG . 28107 1 220 . ASP . 28107 1 221 . GLY . 28107 1 222 . GLU . 28107 1 223 . ASP . 28107 1 224 . GLN . 28107 1 225 . THR . 28107 1 226 . GLN . 28107 1 227 . ASP . 28107 1 228 . THR . 28107 1 229 . GLU . 28107 1 230 . LEU . 28107 1 231 . VAL . 28107 1 232 . GLU . 28107 1 233 . THR . 28107 1 234 . ARG . 28107 1 235 . PRO . 28107 1 236 . ALA . 28107 1 237 . GLY . 28107 1 238 . ASP . 28107 1 239 . GLY . 28107 1 240 . THR . 28107 1 241 . PHE . 28107 1 242 . GLN . 28107 1 243 . LYS . 28107 1 244 . TRP . 28107 1 245 . ALA . 28107 1 246 . ALA . 28107 1 247 . VAL . 28107 1 248 . VAL . 28107 1 249 . VAL . 28107 1 250 . PRO . 28107 1 251 . SER . 28107 1 252 . GLY . 28107 1 253 . GLN . 28107 1 254 . GLU . 28107 1 255 . GLN . 28107 1 256 . ARG . 28107 1 257 . TYR . 28107 1 258 . THR . 28107 1 259 . CYS . 28107 1 260 . HIS . 28107 1 261 . VAL . 28107 1 262 . GLN . 28107 1 263 . HIS . 28107 1 264 . GLU . 28107 1 265 . GLY . 28107 1 266 . LEU . 28107 1 267 . PRO . 28107 1 268 . LYS . 28107 1 269 . PRO . 28107 1 270 . LEU . 28107 1 271 . THR . 28107 1 272 . LEU . 28107 1 273 . ARG . 28107 1 274 . TRP . 28107 1 275 . GLU . 28107 1 276 . PRO . 28107 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 28107 1 . SER 2 2 28107 1 . HIS 3 3 28107 1 . SER 4 4 28107 1 . MET 5 5 28107 1 . ARG 6 6 28107 1 . TYR 7 7 28107 1 . PHE 8 8 28107 1 . PHE 9 9 28107 1 . THR 10 10 28107 1 . SER 11 11 28107 1 . VAL 12 12 28107 1 . SER 13 13 28107 1 . ARG 14 14 28107 1 . PRO 15 15 28107 1 . GLY 16 16 28107 1 . ARG 17 17 28107 1 . GLY 18 18 28107 1 . GLU 19 19 28107 1 . PRO 20 20 28107 1 . ARG 21 21 28107 1 . PHE 22 22 28107 1 . ILE 23 23 28107 1 . ALA 24 24 28107 1 . VAL 25 25 28107 1 . GLY 26 26 28107 1 . TYR 27 27 28107 1 . VAL 28 28 28107 1 . ASP 29 29 28107 1 . ASP 30 30 28107 1 . THR 31 31 28107 1 . GLN 32 32 28107 1 . PHE 33 33 28107 1 . VAL 34 34 28107 1 . ARG 35 35 28107 1 . PHE 36 36 28107 1 . ASP 37 37 28107 1 . SER 38 38 28107 1 . ASP 39 39 28107 1 . ALA 40 40 28107 1 . ALA 41 41 28107 1 . SER 42 42 28107 1 . GLN 43 43 28107 1 . ARG 44 44 28107 1 . MET 45 45 28107 1 . GLU 46 46 28107 1 . PRO 47 47 28107 1 . ARG 48 48 28107 1 . ALA 49 49 28107 1 . PRO 50 50 28107 1 . TRP 51 51 28107 1 . ILE 52 52 28107 1 . GLU 53 53 28107 1 . GLN 54 54 28107 1 . GLU 55 55 28107 1 . GLY 56 56 28107 1 . PRO 57 57 28107 1 . GLU 58 58 28107 1 . TYR 59 59 28107 1 . TRP 60 60 28107 1 . ASP 61 61 28107 1 . GLY 62 62 28107 1 . GLU 63 63 28107 1 . THR 64 64 28107 1 . ARG 65 65 28107 1 . LYS 66 66 28107 1 . VAL 67 67 28107 1 . LYS 68 68 28107 1 . ALA 69 69 28107 1 . HIS 70 70 28107 1 . SER 71 71 28107 1 . GLN 72 72 28107 1 . THR 73 73 28107 1 . HIS 74 74 28107 1 . ARG 75 75 28107 1 . VAL 76 76 28107 1 . ASP 77 77 28107 1 . LEU 78 78 28107 1 . GLY 79 79 28107 1 . THR 80 80 28107 1 . LEU 81 81 28107 1 . ARG 82 82 28107 1 . GLY 83 83 28107 1 . TYR 84 84 28107 1 . TYR 85 85 28107 1 . ASN 86 86 28107 1 . GLN 87 87 28107 1 . SER 88 88 28107 1 . GLU 89 89 28107 1 . ALA 90 90 28107 1 . GLY 91 91 28107 1 . SER 92 92 28107 1 . HIS 93 93 28107 1 . THR 94 94 28107 1 . VAL 95 95 28107 1 . GLN 96 96 28107 1 . ARG 97 97 28107 1 . MET 98 98 28107 1 . TYR 99 99 28107 1 . GLY 100 100 28107 1 . CYS 101 101 28107 1 . ASP 102 102 28107 1 . VAL 103 103 28107 1 . GLY 104 104 28107 1 . SER 105 105 28107 1 . ASP 106 106 28107 1 . TRP 107 107 28107 1 . ARG 108 108 28107 1 . PHE 109 109 28107 1 . LEU 110 110 28107 1 . ARG 111 111 28107 1 . GLY 112 112 28107 1 . TYR 113 113 28107 1 . HIS 114 114 28107 1 . GLN 115 115 28107 1 . TYR 116 116 28107 1 . ALA 117 117 28107 1 . TYR 118 118 28107 1 . ASP 119 119 28107 1 . GLY 120 120 28107 1 . LYS 121 121 28107 1 . ASP 122 122 28107 1 . TYR 123 123 28107 1 . ILE 124 124 28107 1 . ALA 125 125 28107 1 . LEU 126 126 28107 1 . LYS 127 127 28107 1 . GLU 128 128 28107 1 . ASP 129 129 28107 1 . LEU 130 130 28107 1 . ARG 131 131 28107 1 . SER 132 132 28107 1 . TRP 133 133 28107 1 . THR 134 134 28107 1 . ALA 135 135 28107 1 . ALA 136 136 28107 1 . ASP 137 137 28107 1 . MET 138 138 28107 1 . ALA 139 139 28107 1 . ALA 140 140 28107 1 . GLN 141 141 28107 1 . THR 142 142 28107 1 . THR 143 143 28107 1 . LYS 144 144 28107 1 . HIS 145 145 28107 1 . LYS 146 146 28107 1 . TRP 147 147 28107 1 . GLU 148 148 28107 1 . ALA 149 149 28107 1 . ALA 150 150 28107 1 . HIS 151 151 28107 1 . VAL 152 152 28107 1 . ALA 153 153 28107 1 . GLU 154 154 28107 1 . GLN 155 155 28107 1 . LEU 156 156 28107 1 . ARG 157 157 28107 1 . ALA 158 158 28107 1 . TYR 159 159 28107 1 . LEU 160 160 28107 1 . GLU 161 161 28107 1 . GLY 162 162 28107 1 . THR 163 163 28107 1 . CYS 164 164 28107 1 . VAL 165 165 28107 1 . GLU 166 166 28107 1 . TRP 167 167 28107 1 . LEU 168 168 28107 1 . ARG 169 169 28107 1 . ARG 170 170 28107 1 . TYR 171 171 28107 1 . LEU 172 172 28107 1 . GLU 173 173 28107 1 . ASN 174 174 28107 1 . GLY 175 175 28107 1 . LYS 176 176 28107 1 . GLU 177 177 28107 1 . THR 178 178 28107 1 . LEU 179 179 28107 1 . GLN 180 180 28107 1 . ARG 181 181 28107 1 . THR 182 182 28107 1 . ASP 183 183 28107 1 . ALA 184 184 28107 1 . PRO 185 185 28107 1 . LYS 186 186 28107 1 . THR 187 187 28107 1 . HIS 188 188 28107 1 . MET 189 189 28107 1 . THR 190 190 28107 1 . HIS 191 191 28107 1 . HIS 192 192 28107 1 . ALA 193 193 28107 1 . VAL 194 194 28107 1 . SER 195 195 28107 1 . ASP 196 196 28107 1 . HIS 197 197 28107 1 . GLU 198 198 28107 1 . ALA 199 199 28107 1 . THR 200 200 28107 1 . LEU 201 201 28107 1 . ARG 202 202 28107 1 . CYS 203 203 28107 1 . TRP 204 204 28107 1 . ALA 205 205 28107 1 . LEU 206 206 28107 1 . SER 207 207 28107 1 . PHE 208 208 28107 1 . TYR 209 209 28107 1 . PRO 210 210 28107 1 . ALA 211 211 28107 1 . GLU 212 212 28107 1 . ILE 213 213 28107 1 . THR 214 214 28107 1 . LEU 215 215 28107 1 . THR 216 216 28107 1 . TRP 217 217 28107 1 . GLN 218 218 28107 1 . ARG 219 219 28107 1 . ASP 220 220 28107 1 . GLY 221 221 28107 1 . GLU 222 222 28107 1 . ASP 223 223 28107 1 . GLN 224 224 28107 1 . THR 225 225 28107 1 . GLN 226 226 28107 1 . ASP 227 227 28107 1 . THR 228 228 28107 1 . GLU 229 229 28107 1 . LEU 230 230 28107 1 . VAL 231 231 28107 1 . GLU 232 232 28107 1 . THR 233 233 28107 1 . ARG 234 234 28107 1 . PRO 235 235 28107 1 . ALA 236 236 28107 1 . GLY 237 237 28107 1 . ASP 238 238 28107 1 . GLY 239 239 28107 1 . THR 240 240 28107 1 . PHE 241 241 28107 1 . GLN 242 242 28107 1 . LYS 243 243 28107 1 . TRP 244 244 28107 1 . ALA 245 245 28107 1 . ALA 246 246 28107 1 . VAL 247 247 28107 1 . VAL 248 248 28107 1 . VAL 249 249 28107 1 . PRO 250 250 28107 1 . SER 251 251 28107 1 . GLY 252 252 28107 1 . GLN 253 253 28107 1 . GLU 254 254 28107 1 . GLN 255 255 28107 1 . ARG 256 256 28107 1 . TYR 257 257 28107 1 . THR 258 258 28107 1 . CYS 259 259 28107 1 . HIS 260 260 28107 1 . VAL 261 261 28107 1 . GLN 262 262 28107 1 . HIS 263 263 28107 1 . GLU 264 264 28107 1 . GLY 265 265 28107 1 . LEU 266 266 28107 1 . PRO 267 267 28107 1 . LYS 268 268 28107 1 . PRO 269 269 28107 1 . LEU 270 270 28107 1 . THR 271 271 28107 1 . LEU 272 272 28107 1 . ARG 273 273 28107 1 . TRP 274 274 28107 1 . GLU 275 275 28107 1 . PRO 276 276 28107 1 stop_ save_ save_beta-2_microglobulin _Entity.Sf_category entity _Entity.Sf_framecode beta-2_microglobulin _Entity.Entry_ID 28107 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name beta-2_microglobulin _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 ; IQRTPKIQVYSRHPAENGKS NFLNCYVSGFHPSDIEVDLL KNGERIEKVEHSDLSFSKDW SFYLLYYTEFTPTEKDEYAC RVNHVTLSQPKIVKWDRDM ; _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 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'major histocompatibility complex light chain; immune system' 28107 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 . ILE . 28107 2 2 . GLN . 28107 2 3 . ARG . 28107 2 4 . THR . 28107 2 5 . PRO . 28107 2 6 . LYS . 28107 2 7 . ILE . 28107 2 8 . GLN . 28107 2 9 . VAL . 28107 2 10 . TYR . 28107 2 11 . SER . 28107 2 12 . ARG . 28107 2 13 . HIS . 28107 2 14 . PRO . 28107 2 15 . ALA . 28107 2 16 . GLU . 28107 2 17 . ASN . 28107 2 18 . GLY . 28107 2 19 . LYS . 28107 2 20 . SER . 28107 2 21 . ASN . 28107 2 22 . PHE . 28107 2 23 . LEU . 28107 2 24 . ASN . 28107 2 25 . CYS . 28107 2 26 . TYR . 28107 2 27 . VAL . 28107 2 28 . SER . 28107 2 29 . GLY . 28107 2 30 . PHE . 28107 2 31 . HIS . 28107 2 32 . PRO . 28107 2 33 . SER . 28107 2 34 . ASP . 28107 2 35 . ILE . 28107 2 36 . GLU . 28107 2 37 . VAL . 28107 2 38 . ASP . 28107 2 39 . LEU . 28107 2 40 . LEU . 28107 2 41 . LYS . 28107 2 42 . ASN . 28107 2 43 . GLY . 28107 2 44 . GLU . 28107 2 45 . ARG . 28107 2 46 . ILE . 28107 2 47 . GLU . 28107 2 48 . LYS . 28107 2 49 . VAL . 28107 2 50 . GLU . 28107 2 51 . HIS . 28107 2 52 . SER . 28107 2 53 . ASP . 28107 2 54 . LEU . 28107 2 55 . SER . 28107 2 56 . PHE . 28107 2 57 . SER . 28107 2 58 . LYS . 28107 2 59 . ASP . 28107 2 60 . TRP . 28107 2 61 . SER . 28107 2 62 . PHE . 28107 2 63 . TYR . 28107 2 64 . LEU . 28107 2 65 . LEU . 28107 2 66 . TYR . 28107 2 67 . TYR . 28107 2 68 . THR . 28107 2 69 . GLU . 28107 2 70 . PHE . 28107 2 71 . THR . 28107 2 72 . PRO . 28107 2 73 . THR . 28107 2 74 . GLU . 28107 2 75 . LYS . 28107 2 76 . ASP . 28107 2 77 . GLU . 28107 2 78 . TYR . 28107 2 79 . ALA . 28107 2 80 . CYS . 28107 2 81 . ARG . 28107 2 82 . VAL . 28107 2 83 . ASN . 28107 2 84 . HIS . 28107 2 85 . VAL . 28107 2 86 . THR . 28107 2 87 . LEU . 28107 2 88 . SER . 28107 2 89 . GLN . 28107 2 90 . PRO . 28107 2 91 . LYS . 28107 2 92 . ILE . 28107 2 93 . VAL . 28107 2 94 . LYS . 28107 2 95 . TRP . 28107 2 96 . ASP . 28107 2 97 . ARG . 28107 2 98 . ASP . 28107 2 99 . MET . 28107 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 . ILE 1 1 28107 2 . GLN 2 2 28107 2 . ARG 3 3 28107 2 . THR 4 4 28107 2 . PRO 5 5 28107 2 . LYS 6 6 28107 2 . ILE 7 7 28107 2 . GLN 8 8 28107 2 . VAL 9 9 28107 2 . TYR 10 10 28107 2 . SER 11 11 28107 2 . ARG 12 12 28107 2 . HIS 13 13 28107 2 . PRO 14 14 28107 2 . ALA 15 15 28107 2 . GLU 16 16 28107 2 . ASN 17 17 28107 2 . GLY 18 18 28107 2 . LYS 19 19 28107 2 . SER 20 20 28107 2 . ASN 21 21 28107 2 . PHE 22 22 28107 2 . LEU 23 23 28107 2 . ASN 24 24 28107 2 . CYS 25 25 28107 2 . TYR 26 26 28107 2 . VAL 27 27 28107 2 . SER 28 28 28107 2 . GLY 29 29 28107 2 . PHE 30 30 28107 2 . HIS 31 31 28107 2 . PRO 32 32 28107 2 . SER 33 33 28107 2 . ASP 34 34 28107 2 . ILE 35 35 28107 2 . GLU 36 36 28107 2 . VAL 37 37 28107 2 . ASP 38 38 28107 2 . LEU 39 39 28107 2 . LEU 40 40 28107 2 . LYS 41 41 28107 2 . ASN 42 42 28107 2 . GLY 43 43 28107 2 . GLU 44 44 28107 2 . ARG 45 45 28107 2 . ILE 46 46 28107 2 . GLU 47 47 28107 2 . LYS 48 48 28107 2 . VAL 49 49 28107 2 . GLU 50 50 28107 2 . HIS 51 51 28107 2 . SER 52 52 28107 2 . ASP 53 53 28107 2 . LEU 54 54 28107 2 . SER 55 55 28107 2 . PHE 56 56 28107 2 . SER 57 57 28107 2 . LYS 58 58 28107 2 . ASP 59 59 28107 2 . TRP 60 60 28107 2 . SER 61 61 28107 2 . PHE 62 62 28107 2 . TYR 63 63 28107 2 . LEU 64 64 28107 2 . LEU 65 65 28107 2 . TYR 66 66 28107 2 . TYR 67 67 28107 2 . THR 68 68 28107 2 . GLU 69 69 28107 2 . PHE 70 70 28107 2 . THR 71 71 28107 2 . PRO 72 72 28107 2 . THR 73 73 28107 2 . GLU 74 74 28107 2 . LYS 75 75 28107 2 . ASP 76 76 28107 2 . GLU 77 77 28107 2 . TYR 78 78 28107 2 . ALA 79 79 28107 2 . CYS 80 80 28107 2 . ARG 81 81 28107 2 . VAL 82 82 28107 2 . ASN 83 83 28107 2 . HIS 84 84 28107 2 . VAL 85 85 28107 2 . THR 86 86 28107 2 . LEU 87 87 28107 2 . SER 88 88 28107 2 . GLN 89 89 28107 2 . PRO 90 90 28107 2 . LYS 91 91 28107 2 . ILE 92 92 28107 2 . VAL 93 93 28107 2 . LYS 94 94 28107 2 . TRP 95 95 28107 2 . ASP 96 96 28107 2 . ARG 97 97 28107 2 . ASP 98 98 28107 2 . MET 99 99 28107 2 stop_ save_ save_TAX9 _Entity.Sf_category entity _Entity.Sf_framecode TAX9 _Entity.Entry_ID 28107 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name TAX9 _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 ; LLFGYPVYV ; _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 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'HTLV-1 TAX9 peptide; major histocompatibility complex epitope' 28107 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 . LEU . 28107 3 2 . LEU . 28107 3 3 . PHE . 28107 3 4 . GLY . 28107 3 5 . TYR . 28107 3 6 . PRO . 28107 3 7 . VAL . 28107 3 8 . TYR . 28107 3 9 . VAL . 28107 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 . LEU 1 1 28107 3 . LEU 2 2 28107 3 . PHE 3 3 28107 3 . GLY 4 4 28107 3 . TYR 5 5 28107 3 . PRO 6 6 28107 3 . VAL 7 7 28107 3 . TYR 8 8 28107 3 . VAL 9 9 28107 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 28107 _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 $HLA-A-02-01 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 28107 1 2 2 $beta-2_microglobulin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 28107 1 3 3 $TAX9 . 11908 virus . 'Human T-cell leukemia virus type I' HTLV-1 . . Viruses . Deltaretrovirus HTLV-1 . . . . . . . . . . . . . 28107 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 28107 _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 $HLA-A-02-01 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET22b . . . 28107 1 2 2 $beta-2_microglobulin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . . 28107 1 3 3 $TAX9 . 'chemical synthesis' . . . . . . . . . . . . . . . . 28107 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28107 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 HLA-A*02:01 '[U-15N] ILVproS' . . 1 $HLA-A-02-01 . . 500 . . uM . . . . 28107 1 2 'beta-2 microglobulin' 'natural abundance' . . 2 $beta-2_microglobulin . . 500 . . uM . . . . 28107 1 3 TAX9 'natural abundance' . . 3 $TAX9 . . 500 . . uM . . . . 28107 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 28107 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 28107 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 28107 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 28107 1 pH 7.2 . pH 28107 1 pressure 1 . atm 28107 1 temperature 298 . K 28107 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 28107 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 28107 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 28107 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 28107 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 28107 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 28107 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 28107 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 28107 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance III HD' . 800 . . . 28107 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 28107 _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 HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28107 1 2 '3D 1H-13C NOESY methyl' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28107 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 28107 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . 28107 1 H 1 water 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28107 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28107 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HMQC' . . . 28107 1 2 '3D 1H-13C NOESY methyl' . . . 28107 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 12 12 VAL HG21 H 1 0.881 . . 1 . . . . . 12 V QG2 . 28107 1 2 . 1 . 1 12 12 VAL HG22 H 1 0.881 . . 1 . . . . . 12 V QG2 . 28107 1 3 . 1 . 1 12 12 VAL HG23 H 1 0.881 . . 1 . . . . . 12 V QG2 . 28107 1 4 . 1 . 1 12 12 VAL CG2 C 13 20.895 . . 1 . . . . . 12 V CG2 . 28107 1 5 . 1 . 1 23 23 ILE HD11 H 1 0.897 . . 1 . . . . . 23 I QD1 . 28107 1 6 . 1 . 1 23 23 ILE HD12 H 1 0.897 . . 1 . . . . . 23 I QD1 . 28107 1 7 . 1 . 1 23 23 ILE HD13 H 1 0.897 . . 1 . . . . . 23 I QD1 . 28107 1 8 . 1 . 1 23 23 ILE CD1 C 13 14.280 . . 1 . . . . . 23 I CD1 . 28107 1 9 . 1 . 1 25 25 VAL HG21 H 1 1.125 . . 1 . . . . . 25 V QG2 . 28107 1 10 . 1 . 1 25 25 VAL HG22 H 1 1.125 . . 1 . . . . . 25 V QG2 . 28107 1 11 . 1 . 1 25 25 VAL HG23 H 1 1.125 . . 1 . . . . . 25 V QG2 . 28107 1 12 . 1 . 1 25 25 VAL CG2 C 13 20.896 . . 1 . . . . . 25 V CG2 . 28107 1 13 . 1 . 1 28 28 VAL HG21 H 1 0.770 . . 1 . . . . . 28 V QG2 . 28107 1 14 . 1 . 1 28 28 VAL HG22 H 1 0.770 . . 1 . . . . . 28 V QG2 . 28107 1 15 . 1 . 1 28 28 VAL HG23 H 1 0.770 . . 1 . . . . . 28 V QG2 . 28107 1 16 . 1 . 1 28 28 VAL CG2 C 13 22.227 . . 1 . . . . . 28 V CG2 . 28107 1 17 . 1 . 1 34 34 VAL HG21 H 1 0.282 . . 1 . . . . . 34 V QG2 . 28107 1 18 . 1 . 1 34 34 VAL HG22 H 1 0.282 . . 1 . . . . . 34 V QG2 . 28107 1 19 . 1 . 1 34 34 VAL HG23 H 1 0.282 . . 1 . . . . . 34 V QG2 . 28107 1 20 . 1 . 1 34 34 VAL CG2 C 13 17.025 . . 1 . . . . . 34 V CG2 . 28107 1 21 . 1 . 1 52 52 ILE HD11 H 1 0.841 . . 1 . . . . . 52 I QD1 . 28107 1 22 . 1 . 1 52 52 ILE HD12 H 1 0.841 . . 1 . . . . . 52 I QD1 . 28107 1 23 . 1 . 1 52 52 ILE HD13 H 1 0.841 . . 1 . . . . . 52 I QD1 . 28107 1 24 . 1 . 1 52 52 ILE CD1 C 13 15.852 . . 1 . . . . . 52 I CD1 . 28107 1 25 . 1 . 1 67 67 VAL HG21 H 1 0.993 . . 1 . . . . . 67 V QG2 . 28107 1 26 . 1 . 1 67 67 VAL HG22 H 1 0.993 . . 1 . . . . . 67 V QG2 . 28107 1 27 . 1 . 1 67 67 VAL HG23 H 1 0.993 . . 1 . . . . . 67 V QG2 . 28107 1 28 . 1 . 1 67 67 VAL CG2 C 13 24.155 . . 1 . . . . . 67 V CG2 . 28107 1 29 . 1 . 1 76 76 VAL HG21 H 1 0.733 . . 1 . . . . . 76 V QG2 . 28107 1 30 . 1 . 1 76 76 VAL HG22 H 1 0.733 . . 1 . . . . . 76 V QG2 . 28107 1 31 . 1 . 1 76 76 VAL HG23 H 1 0.733 . . 1 . . . . . 76 V QG2 . 28107 1 32 . 1 . 1 76 76 VAL CG2 C 13 20.639 . . 1 . . . . . 76 V CG2 . 28107 1 33 . 1 . 1 78 78 LEU HD21 H 1 1.117 . . 1 . . . . . 78 L QD2 . 28107 1 34 . 1 . 1 78 78 LEU HD22 H 1 1.117 . . 1 . . . . . 78 L QD2 . 28107 1 35 . 1 . 1 78 78 LEU HD23 H 1 1.117 . . 1 . . . . . 78 L QD2 . 28107 1 36 . 1 . 1 78 78 LEU CD2 C 13 24.230 . . 1 . . . . . 78 L CD2 . 28107 1 37 . 1 . 1 81 81 LEU HD21 H 1 0.050 . . 1 . . . . . 81 L QD2 . 28107 1 38 . 1 . 1 81 81 LEU HD22 H 1 0.050 . . 1 . . . . . 81 L QD2 . 28107 1 39 . 1 . 1 81 81 LEU HD23 H 1 0.050 . . 1 . . . . . 81 L QD2 . 28107 1 40 . 1 . 1 81 81 LEU CD2 C 13 22.922 . . 1 . . . . . 81 L CD2 . 28107 1 41 . 1 . 1 95 95 VAL HG21 H 1 1.116 . . 1 . . . . . 95 V QG2 . 28107 1 42 . 1 . 1 95 95 VAL HG22 H 1 1.116 . . 1 . . . . . 95 V QG2 . 28107 1 43 . 1 . 1 95 95 VAL HG23 H 1 1.116 . . 1 . . . . . 95 V QG2 . 28107 1 44 . 1 . 1 95 95 VAL CG2 C 13 22.158 . . 1 . . . . . 95 V CG2 . 28107 1 45 . 1 . 1 103 103 VAL HG21 H 1 0.824 . . 1 . . . . . 103 V QG2 . 28107 1 46 . 1 . 1 103 103 VAL HG22 H 1 0.824 . . 1 . . . . . 103 V QG2 . 28107 1 47 . 1 . 1 103 103 VAL HG23 H 1 0.824 . . 1 . . . . . 103 V QG2 . 28107 1 48 . 1 . 1 103 103 VAL CG2 C 13 18.765 . . 1 . . . . . 103 V CG2 . 28107 1 49 . 1 . 1 110 110 LEU HD21 H 1 0.761 . . 1 . . . . . 110 L QD2 . 28107 1 50 . 1 . 1 110 110 LEU HD22 H 1 0.761 . . 1 . . . . . 110 L QD2 . 28107 1 51 . 1 . 1 110 110 LEU HD23 H 1 0.761 . . 1 . . . . . 110 L QD2 . 28107 1 52 . 1 . 1 110 110 LEU CD2 C 13 23.743 . . 1 . . . . . 110 L CD2 . 28107 1 53 . 1 . 1 124 124 ILE HD11 H 1 0.103 . . 1 . . . . . 124 I QD1 . 28107 1 54 . 1 . 1 124 124 ILE HD12 H 1 0.103 . . 1 . . . . . 124 I QD1 . 28107 1 55 . 1 . 1 124 124 ILE HD13 H 1 0.103 . . 1 . . . . . 124 I QD1 . 28107 1 56 . 1 . 1 124 124 ILE CD1 C 13 13.581 . . 1 . . . . . 124 I CD1 . 28107 1 57 . 1 . 1 126 126 LEU HD21 H 1 0.468 . . 1 . . . . . 126 L QD2 . 28107 1 58 . 1 . 1 126 126 LEU HD22 H 1 0.468 . . 1 . . . . . 126 L QD2 . 28107 1 59 . 1 . 1 126 126 LEU HD23 H 1 0.468 . . 1 . . . . . 126 L QD2 . 28107 1 60 . 1 . 1 126 126 LEU CD2 C 13 27.465 . . 1 . . . . . 126 L CD2 . 28107 1 61 . 1 . 1 130 130 LEU HD21 H 1 0.812 . . 1 . . . . . 130 L QD2 . 28107 1 62 . 1 . 1 130 130 LEU HD22 H 1 0.812 . . 1 . . . . . 130 L QD2 . 28107 1 63 . 1 . 1 130 130 LEU HD23 H 1 0.812 . . 1 . . . . . 130 L QD2 . 28107 1 64 . 1 . 1 130 130 LEU CD2 C 13 22.707 . . 1 . . . . . 130 L CD2 . 28107 1 65 . 1 . 1 152 152 VAL HG21 H 1 0.823 . . 1 . . . . . 152 V QG2 . 28107 1 66 . 1 . 1 152 152 VAL HG22 H 1 0.823 . . 1 . . . . . 152 V QG2 . 28107 1 67 . 1 . 1 152 152 VAL HG23 H 1 0.823 . . 1 . . . . . 152 V QG2 . 28107 1 68 . 1 . 1 152 152 VAL CG2 C 13 23.120 . . 1 . . . . . 152 V CG2 . 28107 1 69 . 1 . 1 156 156 LEU HD21 H 1 -0.205 . . 1 . . . . . 156 L QD2 . 28107 1 70 . 1 . 1 156 156 LEU HD22 H 1 -0.205 . . 1 . . . . . 156 L QD2 . 28107 1 71 . 1 . 1 156 156 LEU HD23 H 1 -0.205 . . 1 . . . . . 156 L QD2 . 28107 1 72 . 1 . 1 156 156 LEU CD2 C 13 23.042 . . 1 . . . . . 156 L CD2 . 28107 1 73 . 1 . 1 160 160 LEU HD21 H 1 1.316 . . 1 . . . . . 160 L QD2 . 28107 1 74 . 1 . 1 160 160 LEU HD22 H 1 1.316 . . 1 . . . . . 160 L QD2 . 28107 1 75 . 1 . 1 160 160 LEU HD23 H 1 1.316 . . 1 . . . . . 160 L QD2 . 28107 1 76 . 1 . 1 160 160 LEU CD2 C 13 22.745 . . 1 . . . . . 160 L CD2 . 28107 1 77 . 1 . 1 165 165 VAL HG21 H 1 1.286 . . 1 . . . . . 165 V QG2 . 28107 1 78 . 1 . 1 165 165 VAL HG22 H 1 1.286 . . 1 . . . . . 165 V QG2 . 28107 1 79 . 1 . 1 165 165 VAL HG23 H 1 1.286 . . 1 . . . . . 165 V QG2 . 28107 1 80 . 1 . 1 165 165 VAL CG2 C 13 23.400 . . 1 . . . . . 165 V CG2 . 28107 1 81 . 1 . 1 168 168 LEU HD21 H 1 0.919 . . 1 . . . . . 168 L QD2 . 28107 1 82 . 1 . 1 168 168 LEU HD22 H 1 0.919 . . 1 . . . . . 168 L QD2 . 28107 1 83 . 1 . 1 168 168 LEU HD23 H 1 0.919 . . 1 . . . . . 168 L QD2 . 28107 1 84 . 1 . 1 168 168 LEU CD2 C 13 27.647 . . 1 . . . . . 168 L CD2 . 28107 1 85 . 1 . 1 172 172 LEU HD21 H 1 -0.060 . . 1 . . . . . 172 L QD2 . 28107 1 86 . 1 . 1 172 172 LEU HD22 H 1 -0.060 . . 1 . . . . . 172 L QD2 . 28107 1 87 . 1 . 1 172 172 LEU HD23 H 1 -0.060 . . 1 . . . . . 172 L QD2 . 28107 1 88 . 1 . 1 172 172 LEU CD2 C 13 22.376 . . 1 . . . . . 172 L CD2 . 28107 1 89 . 1 . 1 179 179 LEU HD21 H 1 0.842 . . 1 . . . . . 179 L QD2 . 28107 1 90 . 1 . 1 179 179 LEU HD22 H 1 0.842 . . 1 . . . . . 179 L QD2 . 28107 1 91 . 1 . 1 179 179 LEU HD23 H 1 0.842 . . 1 . . . . . 179 L QD2 . 28107 1 92 . 1 . 1 179 179 LEU CD2 C 13 21.402 . . 1 . . . . . 179 L CD2 . 28107 1 93 . 1 . 1 194 194 VAL HG21 H 1 0.770 . . 1 . . . . . 194 V QG2 . 28107 1 94 . 1 . 1 194 194 VAL HG22 H 1 0.770 . . 1 . . . . . 194 V QG2 . 28107 1 95 . 1 . 1 194 194 VAL HG23 H 1 0.770 . . 1 . . . . . 194 V QG2 . 28107 1 96 . 1 . 1 194 194 VAL CG2 C 13 20.938 . . 1 . . . . . 194 V CG2 . 28107 1 97 . 1 . 1 201 201 LEU HD21 H 1 0.548 . . 1 . . . . . 201 L QD2 . 28107 1 98 . 1 . 1 201 201 LEU HD22 H 1 0.548 . . 1 . . . . . 201 L QD2 . 28107 1 99 . 1 . 1 201 201 LEU HD23 H 1 0.548 . . 1 . . . . . 201 L QD2 . 28107 1 100 . 1 . 1 201 201 LEU CD2 C 13 24.038 . . 1 . . . . . 201 L CD2 . 28107 1 101 . 1 . 1 206 206 LEU HD21 H 1 1.276 . . 1 . . . . . 206 L QD2 . 28107 1 102 . 1 . 1 206 206 LEU HD22 H 1 1.276 . . 1 . . . . . 206 L QD2 . 28107 1 103 . 1 . 1 206 206 LEU HD23 H 1 1.276 . . 1 . . . . . 206 L QD2 . 28107 1 104 . 1 . 1 206 206 LEU CD2 C 13 23.815 . . 1 . . . . . 206 L CD2 . 28107 1 105 . 1 . 1 213 213 ILE HD11 H 1 -0.572 . . 1 . . . . . 213 I QD1 . 28107 1 106 . 1 . 1 213 213 ILE HD12 H 1 -0.572 . . 1 . . . . . 213 I QD1 . 28107 1 107 . 1 . 1 213 213 ILE HD13 H 1 -0.572 . . 1 . . . . . 213 I QD1 . 28107 1 108 . 1 . 1 213 213 ILE CD1 C 13 13.042 . . 1 . . . . . 213 I CD1 . 28107 1 109 . 1 . 1 215 215 LEU HD21 H 1 0.662 . . 1 . . . . . 215 L QD2 . 28107 1 110 . 1 . 1 215 215 LEU HD22 H 1 0.662 . . 1 . . . . . 215 L QD2 . 28107 1 111 . 1 . 1 215 215 LEU HD23 H 1 0.662 . . 1 . . . . . 215 L QD2 . 28107 1 112 . 1 . 1 215 215 LEU CD2 C 13 25.822 . . 1 . . . . . 215 L CD2 . 28107 1 113 . 1 . 1 230 230 LEU HD21 H 1 1.010 . . 1 . . . . . 230 L QD2 . 28107 1 114 . 1 . 1 230 230 LEU HD22 H 1 1.010 . . 1 . . . . . 230 L QD2 . 28107 1 115 . 1 . 1 230 230 LEU HD23 H 1 1.010 . . 1 . . . . . 230 L QD2 . 28107 1 116 . 1 . 1 230 230 LEU CD2 C 13 25.717 . . 1 . . . . . 230 L CD2 . 28107 1 117 . 1 . 1 231 231 VAL HG21 H 1 -0.078 . . 1 . . . . . 231 V QG2 . 28107 1 118 . 1 . 1 231 231 VAL HG22 H 1 -0.078 . . 1 . . . . . 231 V QG2 . 28107 1 119 . 1 . 1 231 231 VAL HG23 H 1 -0.078 . . 1 . . . . . 231 V QG2 . 28107 1 120 . 1 . 1 231 231 VAL CG2 C 13 17.011 . . 1 . . . . . 231 V CG2 . 28107 1 121 . 1 . 1 247 247 VAL HG21 H 1 -0.046 . . 1 . . . . . 247 V QG2 . 28107 1 122 . 1 . 1 247 247 VAL HG22 H 1 -0.046 . . 1 . . . . . 247 V QG2 . 28107 1 123 . 1 . 1 247 247 VAL HG23 H 1 -0.046 . . 1 . . . . . 247 V QG2 . 28107 1 124 . 1 . 1 247 247 VAL CG2 C 13 19.223 . . 1 . . . . . 247 V CG2 . 28107 1 125 . 1 . 1 248 248 VAL HG21 H 1 0.719 . . 1 . . . . . 248 V QG2 . 28107 1 126 . 1 . 1 248 248 VAL HG22 H 1 0.719 . . 1 . . . . . 248 V QG2 . 28107 1 127 . 1 . 1 248 248 VAL HG23 H 1 0.719 . . 1 . . . . . 248 V QG2 . 28107 1 128 . 1 . 1 248 248 VAL CG2 C 13 21.038 . . 1 . . . . . 248 V CG2 . 28107 1 129 . 1 . 1 249 249 VAL HG21 H 1 0.239 . . 1 . . . . . 249 V QG2 . 28107 1 130 . 1 . 1 249 249 VAL HG22 H 1 0.239 . . 1 . . . . . 249 V QG2 . 28107 1 131 . 1 . 1 249 249 VAL HG23 H 1 0.239 . . 1 . . . . . 249 V QG2 . 28107 1 132 . 1 . 1 249 249 VAL CG2 C 13 18.298 . . 1 . . . . . 249 V CG2 . 28107 1 133 . 1 . 1 261 261 VAL HG21 H 1 0.651 . . 1 . . . . . 261 V QG2 . 28107 1 134 . 1 . 1 261 261 VAL HG22 H 1 0.651 . . 1 . . . . . 261 V QG2 . 28107 1 135 . 1 . 1 261 261 VAL HG23 H 1 0.651 . . 1 . . . . . 261 V QG2 . 28107 1 136 . 1 . 1 261 261 VAL CG2 C 13 19.835 . . 1 . . . . . 261 V CG2 . 28107 1 137 . 1 . 1 266 266 LEU HD21 H 1 1.060 . . 1 . . . . . 266 L QD2 . 28107 1 138 . 1 . 1 266 266 LEU HD22 H 1 1.060 . . 1 . . . . . 266 L QD2 . 28107 1 139 . 1 . 1 266 266 LEU HD23 H 1 1.060 . . 1 . . . . . 266 L QD2 . 28107 1 140 . 1 . 1 266 266 LEU CD2 C 13 23.474 . . 1 . . . . . 266 L CD2 . 28107 1 141 . 1 . 1 270 270 LEU HD21 H 1 0.926 . . 1 . . . . . 270 L QD2 . 28107 1 142 . 1 . 1 270 270 LEU HD22 H 1 0.926 . . 1 . . . . . 270 L QD2 . 28107 1 143 . 1 . 1 270 270 LEU HD23 H 1 0.926 . . 1 . . . . . 270 L QD2 . 28107 1 144 . 1 . 1 270 270 LEU CD2 C 13 23.664 . . 1 . . . . . 270 L CD2 . 28107 1 145 . 1 . 1 272 272 LEU HD21 H 1 0.845 . . 1 . . . . . 272 L QD2 . 28107 1 146 . 1 . 1 272 272 LEU HD22 H 1 0.845 . . 1 . . . . . 272 L QD2 . 28107 1 147 . 1 . 1 272 272 LEU HD23 H 1 0.845 . . 1 . . . . . 272 L QD2 . 28107 1 148 . 1 . 1 272 272 LEU CD2 C 13 24.972 . . 1 . . . . . 272 L CD2 . 28107 1 stop_ save_