data_28114 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28114 _Entry.Title ; AILVproS stereospecific methyl chemical shift assignments of HLA-A*01:01, a human class I major histocompatibility complex heavy chain, bound to NRASQ61K neoepitope and human beta-2 microglobulin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-16 _Entry.Accession_date 2020-04-16 _Entry.Last_release_date 2020-04-16 _Entry.Original_release_date 2020-04-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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. . . 28114 2 Nikolaos Sgourakis . G. . . 28114 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' . 28114 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28114 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 89 28114 '1H chemical shifts' 267 28114 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 . . 2020-05-15 . original BMRB . 28114 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28114 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; AILVproS stereospecific methyl chemical shift assignments of HLA-A*01:01, a human class I major histocompatibility complex heavy chain, bound to NRASQ61K neoepitope and human beta-2 microglobulin ; _Citation.Status na _Citation.Type 'BMRB only' _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Andrew McShan . C. . . 28114 1 2 Nikolaos Sgourakis . G. . . 28114 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28114 _Assembly.ID 1 _Assembly.Name NRASQ61K/HLA-A*01:01/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*01:01 1 $HLA-A-01-01 A . yes native no no . . . 28114 1 2 hb2m 2 $beta-2_microglobulin B . no native no no . . . 28114 1 3 NRASQ61K 3 $NRASQ61K C . no native no no . . . 28114 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'major histocompatibility complex' 28114 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HLA-A-01-01 _Entity.Sf_category entity _Entity.Sf_framecode HLA-A-01-01 _Entity.Entry_ID 28114 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HLA-A-01-01 _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 ASQKMEPRAPWIEQEGPEYW DQETRNMKAHSQTDRANLGT LRGYYNQSEDGSHTIQIMYG CDVGPDGRFLRGYRQDAYDG KDYIALNEDLRSWTAADMAA QITKRKWEAVHAAEQRRVYL EGRCVDGLRRYLENGKETLQ RTDPPKTHMTHHPISDHEAT LRCWALGFYPAEITLTWQRD GEDQTQDTELVETRPAGDGT FQKWAAVVVPSGEEQRYTCH VQHEGLPKPLTLRWELSSQP ; _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 280 _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 'immune system' 28114 1 'major histocompatibility complex heavy chain' 28114 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 . 28114 1 2 . SER . 28114 1 3 . HIS . 28114 1 4 . SER . 28114 1 5 . MET . 28114 1 6 . ARG . 28114 1 7 . TYR . 28114 1 8 . PHE . 28114 1 9 . PHE . 28114 1 10 . THR . 28114 1 11 . SER . 28114 1 12 . VAL . 28114 1 13 . SER . 28114 1 14 . ARG . 28114 1 15 . PRO . 28114 1 16 . GLY . 28114 1 17 . ARG . 28114 1 18 . GLY . 28114 1 19 . GLU . 28114 1 20 . PRO . 28114 1 21 . ARG . 28114 1 22 . PHE . 28114 1 23 . ILE . 28114 1 24 . ALA . 28114 1 25 . VAL . 28114 1 26 . GLY . 28114 1 27 . TYR . 28114 1 28 . VAL . 28114 1 29 . ASP . 28114 1 30 . ASP . 28114 1 31 . THR . 28114 1 32 . GLN . 28114 1 33 . PHE . 28114 1 34 . VAL . 28114 1 35 . ARG . 28114 1 36 . PHE . 28114 1 37 . ASP . 28114 1 38 . SER . 28114 1 39 . ASP . 28114 1 40 . ALA . 28114 1 41 . ALA . 28114 1 42 . SER . 28114 1 43 . GLN . 28114 1 44 . LYS . 28114 1 45 . MET . 28114 1 46 . GLU . 28114 1 47 . PRO . 28114 1 48 . ARG . 28114 1 49 . ALA . 28114 1 50 . PRO . 28114 1 51 . TRP . 28114 1 52 . ILE . 28114 1 53 . GLU . 28114 1 54 . GLN . 28114 1 55 . GLU . 28114 1 56 . GLY . 28114 1 57 . PRO . 28114 1 58 . GLU . 28114 1 59 . TYR . 28114 1 60 . TRP . 28114 1 61 . ASP . 28114 1 62 . GLN . 28114 1 63 . GLU . 28114 1 64 . THR . 28114 1 65 . ARG . 28114 1 66 . ASN . 28114 1 67 . MET . 28114 1 68 . LYS . 28114 1 69 . ALA . 28114 1 70 . HIS . 28114 1 71 . SER . 28114 1 72 . GLN . 28114 1 73 . THR . 28114 1 74 . ASP . 28114 1 75 . ARG . 28114 1 76 . ALA . 28114 1 77 . ASN . 28114 1 78 . LEU . 28114 1 79 . GLY . 28114 1 80 . THR . 28114 1 81 . LEU . 28114 1 82 . ARG . 28114 1 83 . GLY . 28114 1 84 . TYR . 28114 1 85 . TYR . 28114 1 86 . ASN . 28114 1 87 . GLN . 28114 1 88 . SER . 28114 1 89 . GLU . 28114 1 90 . ASP . 28114 1 91 . GLY . 28114 1 92 . SER . 28114 1 93 . HIS . 28114 1 94 . THR . 28114 1 95 . ILE . 28114 1 96 . GLN . 28114 1 97 . ILE . 28114 1 98 . MET . 28114 1 99 . TYR . 28114 1 100 . GLY . 28114 1 101 . CYS . 28114 1 102 . ASP . 28114 1 103 . VAL . 28114 1 104 . GLY . 28114 1 105 . PRO . 28114 1 106 . ASP . 28114 1 107 . GLY . 28114 1 108 . ARG . 28114 1 109 . PHE . 28114 1 110 . LEU . 28114 1 111 . ARG . 28114 1 112 . GLY . 28114 1 113 . TYR . 28114 1 114 . ARG . 28114 1 115 . GLN . 28114 1 116 . ASP . 28114 1 117 . ALA . 28114 1 118 . TYR . 28114 1 119 . ASP . 28114 1 120 . GLY . 28114 1 121 . LYS . 28114 1 122 . ASP . 28114 1 123 . TYR . 28114 1 124 . ILE . 28114 1 125 . ALA . 28114 1 126 . LEU . 28114 1 127 . ASN . 28114 1 128 . GLU . 28114 1 129 . ASP . 28114 1 130 . LEU . 28114 1 131 . ARG . 28114 1 132 . SER . 28114 1 133 . TRP . 28114 1 134 . THR . 28114 1 135 . ALA . 28114 1 136 . ALA . 28114 1 137 . ASP . 28114 1 138 . MET . 28114 1 139 . ALA . 28114 1 140 . ALA . 28114 1 141 . GLN . 28114 1 142 . ILE . 28114 1 143 . THR . 28114 1 144 . LYS . 28114 1 145 . ARG . 28114 1 146 . LYS . 28114 1 147 . TRP . 28114 1 148 . GLU . 28114 1 149 . ALA . 28114 1 150 . VAL . 28114 1 151 . HIS . 28114 1 152 . ALA . 28114 1 153 . ALA . 28114 1 154 . GLU . 28114 1 155 . GLN . 28114 1 156 . ARG . 28114 1 157 . ARG . 28114 1 158 . VAL . 28114 1 159 . TYR . 28114 1 160 . LEU . 28114 1 161 . GLU . 28114 1 162 . GLY . 28114 1 163 . ARG . 28114 1 164 . CYS . 28114 1 165 . VAL . 28114 1 166 . ASP . 28114 1 167 . GLY . 28114 1 168 . LEU . 28114 1 169 . ARG . 28114 1 170 . ARG . 28114 1 171 . TYR . 28114 1 172 . LEU . 28114 1 173 . GLU . 28114 1 174 . ASN . 28114 1 175 . GLY . 28114 1 176 . LYS . 28114 1 177 . GLU . 28114 1 178 . THR . 28114 1 179 . LEU . 28114 1 180 . GLN . 28114 1 181 . ARG . 28114 1 182 . THR . 28114 1 183 . ASP . 28114 1 184 . PRO . 28114 1 185 . PRO . 28114 1 186 . LYS . 28114 1 187 . THR . 28114 1 188 . HIS . 28114 1 189 . MET . 28114 1 190 . THR . 28114 1 191 . HIS . 28114 1 192 . HIS . 28114 1 193 . PRO . 28114 1 194 . ILE . 28114 1 195 . SER . 28114 1 196 . ASP . 28114 1 197 . HIS . 28114 1 198 . GLU . 28114 1 199 . ALA . 28114 1 200 . THR . 28114 1 201 . LEU . 28114 1 202 . ARG . 28114 1 203 . CYS . 28114 1 204 . TRP . 28114 1 205 . ALA . 28114 1 206 . LEU . 28114 1 207 . GLY . 28114 1 208 . PHE . 28114 1 209 . TYR . 28114 1 210 . PRO . 28114 1 211 . ALA . 28114 1 212 . GLU . 28114 1 213 . ILE . 28114 1 214 . THR . 28114 1 215 . LEU . 28114 1 216 . THR . 28114 1 217 . TRP . 28114 1 218 . GLN . 28114 1 219 . ARG . 28114 1 220 . ASP . 28114 1 221 . GLY . 28114 1 222 . GLU . 28114 1 223 . ASP . 28114 1 224 . GLN . 28114 1 225 . THR . 28114 1 226 . GLN . 28114 1 227 . ASP . 28114 1 228 . THR . 28114 1 229 . GLU . 28114 1 230 . LEU . 28114 1 231 . VAL . 28114 1 232 . GLU . 28114 1 233 . THR . 28114 1 234 . ARG . 28114 1 235 . PRO . 28114 1 236 . ALA . 28114 1 237 . GLY . 28114 1 238 . ASP . 28114 1 239 . GLY . 28114 1 240 . THR . 28114 1 241 . PHE . 28114 1 242 . GLN . 28114 1 243 . LYS . 28114 1 244 . TRP . 28114 1 245 . ALA . 28114 1 246 . ALA . 28114 1 247 . VAL . 28114 1 248 . VAL . 28114 1 249 . VAL . 28114 1 250 . PRO . 28114 1 251 . SER . 28114 1 252 . GLY . 28114 1 253 . GLU . 28114 1 254 . GLU . 28114 1 255 . GLN . 28114 1 256 . ARG . 28114 1 257 . TYR . 28114 1 258 . THR . 28114 1 259 . CYS . 28114 1 260 . HIS . 28114 1 261 . VAL . 28114 1 262 . GLN . 28114 1 263 . HIS . 28114 1 264 . GLU . 28114 1 265 . GLY . 28114 1 266 . LEU . 28114 1 267 . PRO . 28114 1 268 . LYS . 28114 1 269 . PRO . 28114 1 270 . LEU . 28114 1 271 . THR . 28114 1 272 . LEU . 28114 1 273 . ARG . 28114 1 274 . TRP . 28114 1 275 . GLU . 28114 1 276 . LEU . 28114 1 277 . SER . 28114 1 278 . SER . 28114 1 279 . GLN . 28114 1 280 . PRO . 28114 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 28114 1 . SER 2 2 28114 1 . HIS 3 3 28114 1 . SER 4 4 28114 1 . MET 5 5 28114 1 . ARG 6 6 28114 1 . TYR 7 7 28114 1 . PHE 8 8 28114 1 . PHE 9 9 28114 1 . THR 10 10 28114 1 . SER 11 11 28114 1 . VAL 12 12 28114 1 . SER 13 13 28114 1 . ARG 14 14 28114 1 . PRO 15 15 28114 1 . GLY 16 16 28114 1 . ARG 17 17 28114 1 . GLY 18 18 28114 1 . GLU 19 19 28114 1 . PRO 20 20 28114 1 . ARG 21 21 28114 1 . PHE 22 22 28114 1 . ILE 23 23 28114 1 . ALA 24 24 28114 1 . VAL 25 25 28114 1 . GLY 26 26 28114 1 . TYR 27 27 28114 1 . VAL 28 28 28114 1 . ASP 29 29 28114 1 . ASP 30 30 28114 1 . THR 31 31 28114 1 . GLN 32 32 28114 1 . PHE 33 33 28114 1 . VAL 34 34 28114 1 . ARG 35 35 28114 1 . PHE 36 36 28114 1 . ASP 37 37 28114 1 . SER 38 38 28114 1 . ASP 39 39 28114 1 . ALA 40 40 28114 1 . ALA 41 41 28114 1 . SER 42 42 28114 1 . GLN 43 43 28114 1 . LYS 44 44 28114 1 . MET 45 45 28114 1 . GLU 46 46 28114 1 . PRO 47 47 28114 1 . ARG 48 48 28114 1 . ALA 49 49 28114 1 . PRO 50 50 28114 1 . TRP 51 51 28114 1 . ILE 52 52 28114 1 . GLU 53 53 28114 1 . GLN 54 54 28114 1 . GLU 55 55 28114 1 . GLY 56 56 28114 1 . PRO 57 57 28114 1 . GLU 58 58 28114 1 . TYR 59 59 28114 1 . TRP 60 60 28114 1 . ASP 61 61 28114 1 . GLN 62 62 28114 1 . GLU 63 63 28114 1 . THR 64 64 28114 1 . ARG 65 65 28114 1 . ASN 66 66 28114 1 . MET 67 67 28114 1 . LYS 68 68 28114 1 . ALA 69 69 28114 1 . HIS 70 70 28114 1 . SER 71 71 28114 1 . GLN 72 72 28114 1 . THR 73 73 28114 1 . ASP 74 74 28114 1 . ARG 75 75 28114 1 . ALA 76 76 28114 1 . ASN 77 77 28114 1 . LEU 78 78 28114 1 . GLY 79 79 28114 1 . THR 80 80 28114 1 . LEU 81 81 28114 1 . ARG 82 82 28114 1 . GLY 83 83 28114 1 . TYR 84 84 28114 1 . TYR 85 85 28114 1 . ASN 86 86 28114 1 . GLN 87 87 28114 1 . SER 88 88 28114 1 . GLU 89 89 28114 1 . ASP 90 90 28114 1 . GLY 91 91 28114 1 . SER 92 92 28114 1 . HIS 93 93 28114 1 . THR 94 94 28114 1 . ILE 95 95 28114 1 . GLN 96 96 28114 1 . ILE 97 97 28114 1 . MET 98 98 28114 1 . TYR 99 99 28114 1 . GLY 100 100 28114 1 . CYS 101 101 28114 1 . ASP 102 102 28114 1 . VAL 103 103 28114 1 . GLY 104 104 28114 1 . PRO 105 105 28114 1 . ASP 106 106 28114 1 . GLY 107 107 28114 1 . ARG 108 108 28114 1 . PHE 109 109 28114 1 . LEU 110 110 28114 1 . ARG 111 111 28114 1 . GLY 112 112 28114 1 . TYR 113 113 28114 1 . ARG 114 114 28114 1 . GLN 115 115 28114 1 . ASP 116 116 28114 1 . ALA 117 117 28114 1 . TYR 118 118 28114 1 . ASP 119 119 28114 1 . GLY 120 120 28114 1 . LYS 121 121 28114 1 . ASP 122 122 28114 1 . TYR 123 123 28114 1 . ILE 124 124 28114 1 . ALA 125 125 28114 1 . LEU 126 126 28114 1 . ASN 127 127 28114 1 . GLU 128 128 28114 1 . ASP 129 129 28114 1 . LEU 130 130 28114 1 . ARG 131 131 28114 1 . SER 132 132 28114 1 . TRP 133 133 28114 1 . THR 134 134 28114 1 . ALA 135 135 28114 1 . ALA 136 136 28114 1 . ASP 137 137 28114 1 . MET 138 138 28114 1 . ALA 139 139 28114 1 . ALA 140 140 28114 1 . GLN 141 141 28114 1 . ILE 142 142 28114 1 . THR 143 143 28114 1 . LYS 144 144 28114 1 . ARG 145 145 28114 1 . LYS 146 146 28114 1 . TRP 147 147 28114 1 . GLU 148 148 28114 1 . ALA 149 149 28114 1 . VAL 150 150 28114 1 . HIS 151 151 28114 1 . ALA 152 152 28114 1 . ALA 153 153 28114 1 . GLU 154 154 28114 1 . GLN 155 155 28114 1 . ARG 156 156 28114 1 . ARG 157 157 28114 1 . VAL 158 158 28114 1 . TYR 159 159 28114 1 . LEU 160 160 28114 1 . GLU 161 161 28114 1 . GLY 162 162 28114 1 . ARG 163 163 28114 1 . CYS 164 164 28114 1 . VAL 165 165 28114 1 . ASP 166 166 28114 1 . GLY 167 167 28114 1 . LEU 168 168 28114 1 . ARG 169 169 28114 1 . ARG 170 170 28114 1 . TYR 171 171 28114 1 . LEU 172 172 28114 1 . GLU 173 173 28114 1 . ASN 174 174 28114 1 . GLY 175 175 28114 1 . LYS 176 176 28114 1 . GLU 177 177 28114 1 . THR 178 178 28114 1 . LEU 179 179 28114 1 . GLN 180 180 28114 1 . ARG 181 181 28114 1 . THR 182 182 28114 1 . ASP 183 183 28114 1 . PRO 184 184 28114 1 . PRO 185 185 28114 1 . LYS 186 186 28114 1 . THR 187 187 28114 1 . HIS 188 188 28114 1 . MET 189 189 28114 1 . THR 190 190 28114 1 . HIS 191 191 28114 1 . HIS 192 192 28114 1 . PRO 193 193 28114 1 . ILE 194 194 28114 1 . SER 195 195 28114 1 . ASP 196 196 28114 1 . HIS 197 197 28114 1 . GLU 198 198 28114 1 . ALA 199 199 28114 1 . THR 200 200 28114 1 . LEU 201 201 28114 1 . ARG 202 202 28114 1 . CYS 203 203 28114 1 . TRP 204 204 28114 1 . ALA 205 205 28114 1 . LEU 206 206 28114 1 . GLY 207 207 28114 1 . PHE 208 208 28114 1 . TYR 209 209 28114 1 . PRO 210 210 28114 1 . ALA 211 211 28114 1 . GLU 212 212 28114 1 . ILE 213 213 28114 1 . THR 214 214 28114 1 . LEU 215 215 28114 1 . THR 216 216 28114 1 . TRP 217 217 28114 1 . GLN 218 218 28114 1 . ARG 219 219 28114 1 . ASP 220 220 28114 1 . GLY 221 221 28114 1 . GLU 222 222 28114 1 . ASP 223 223 28114 1 . GLN 224 224 28114 1 . THR 225 225 28114 1 . GLN 226 226 28114 1 . ASP 227 227 28114 1 . THR 228 228 28114 1 . GLU 229 229 28114 1 . LEU 230 230 28114 1 . VAL 231 231 28114 1 . GLU 232 232 28114 1 . THR 233 233 28114 1 . ARG 234 234 28114 1 . PRO 235 235 28114 1 . ALA 236 236 28114 1 . GLY 237 237 28114 1 . ASP 238 238 28114 1 . GLY 239 239 28114 1 . THR 240 240 28114 1 . PHE 241 241 28114 1 . GLN 242 242 28114 1 . LYS 243 243 28114 1 . TRP 244 244 28114 1 . ALA 245 245 28114 1 . ALA 246 246 28114 1 . VAL 247 247 28114 1 . VAL 248 248 28114 1 . VAL 249 249 28114 1 . PRO 250 250 28114 1 . SER 251 251 28114 1 . GLY 252 252 28114 1 . GLU 253 253 28114 1 . GLU 254 254 28114 1 . GLN 255 255 28114 1 . ARG 256 256 28114 1 . TYR 257 257 28114 1 . THR 258 258 28114 1 . CYS 259 259 28114 1 . HIS 260 260 28114 1 . VAL 261 261 28114 1 . GLN 262 262 28114 1 . HIS 263 263 28114 1 . GLU 264 264 28114 1 . GLY 265 265 28114 1 . LEU 266 266 28114 1 . PRO 267 267 28114 1 . LYS 268 268 28114 1 . PRO 269 269 28114 1 . LEU 270 270 28114 1 . THR 271 271 28114 1 . LEU 272 272 28114 1 . ARG 273 273 28114 1 . TRP 274 274 28114 1 . GLU 275 275 28114 1 . LEU 276 276 28114 1 . SER 277 277 28114 1 . SER 278 278 28114 1 . GLN 279 279 28114 1 . PRO 280 280 28114 1 stop_ save_ save_beta-2_microglobulin _Entity.Sf_category entity _Entity.Sf_framecode beta-2_microglobulin _Entity.Entry_ID 28114 _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 ; 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 . _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 'immune system' 28114 2 'major histocompatibility complex light chain' 28114 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 . MET . 28114 2 2 . ILE . 28114 2 3 . GLN . 28114 2 4 . ARG . 28114 2 5 . THR . 28114 2 6 . PRO . 28114 2 7 . LYS . 28114 2 8 . ILE . 28114 2 9 . GLN . 28114 2 10 . VAL . 28114 2 11 . TYR . 28114 2 12 . SER . 28114 2 13 . ARG . 28114 2 14 . HIS . 28114 2 15 . PRO . 28114 2 16 . ALA . 28114 2 17 . GLU . 28114 2 18 . ASN . 28114 2 19 . GLY . 28114 2 20 . LYS . 28114 2 21 . SER . 28114 2 22 . ASN . 28114 2 23 . PHE . 28114 2 24 . LEU . 28114 2 25 . ASN . 28114 2 26 . CYS . 28114 2 27 . TYR . 28114 2 28 . VAL . 28114 2 29 . SER . 28114 2 30 . GLY . 28114 2 31 . PHE . 28114 2 32 . HIS . 28114 2 33 . PRO . 28114 2 34 . SER . 28114 2 35 . ASP . 28114 2 36 . ILE . 28114 2 37 . GLU . 28114 2 38 . VAL . 28114 2 39 . ASP . 28114 2 40 . LEU . 28114 2 41 . LEU . 28114 2 42 . LYS . 28114 2 43 . ASN . 28114 2 44 . GLY . 28114 2 45 . GLU . 28114 2 46 . ARG . 28114 2 47 . ILE . 28114 2 48 . GLU . 28114 2 49 . LYS . 28114 2 50 . VAL . 28114 2 51 . GLU . 28114 2 52 . HIS . 28114 2 53 . SER . 28114 2 54 . ASP . 28114 2 55 . LEU . 28114 2 56 . SER . 28114 2 57 . PHE . 28114 2 58 . SER . 28114 2 59 . LYS . 28114 2 60 . ASP . 28114 2 61 . TRP . 28114 2 62 . SER . 28114 2 63 . PHE . 28114 2 64 . TYR . 28114 2 65 . LEU . 28114 2 66 . LEU . 28114 2 67 . TYR . 28114 2 68 . TYR . 28114 2 69 . THR . 28114 2 70 . GLU . 28114 2 71 . PHE . 28114 2 72 . THR . 28114 2 73 . PRO . 28114 2 74 . THR . 28114 2 75 . GLU . 28114 2 76 . LYS . 28114 2 77 . ASP . 28114 2 78 . GLU . 28114 2 79 . TYR . 28114 2 80 . ALA . 28114 2 81 . CYS . 28114 2 82 . ARG . 28114 2 83 . VAL . 28114 2 84 . ASN . 28114 2 85 . HIS . 28114 2 86 . VAL . 28114 2 87 . THR . 28114 2 88 . LEU . 28114 2 89 . SER . 28114 2 90 . GLN . 28114 2 91 . PRO . 28114 2 92 . LYS . 28114 2 93 . ILE . 28114 2 94 . VAL . 28114 2 95 . LYS . 28114 2 96 . TRP . 28114 2 97 . ASP . 28114 2 98 . ARG . 28114 2 99 . ASP . 28114 2 100 . MET . 28114 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 28114 2 . ILE 2 2 28114 2 . GLN 3 3 28114 2 . ARG 4 4 28114 2 . THR 5 5 28114 2 . PRO 6 6 28114 2 . LYS 7 7 28114 2 . ILE 8 8 28114 2 . GLN 9 9 28114 2 . VAL 10 10 28114 2 . TYR 11 11 28114 2 . SER 12 12 28114 2 . ARG 13 13 28114 2 . HIS 14 14 28114 2 . PRO 15 15 28114 2 . ALA 16 16 28114 2 . GLU 17 17 28114 2 . ASN 18 18 28114 2 . GLY 19 19 28114 2 . LYS 20 20 28114 2 . SER 21 21 28114 2 . ASN 22 22 28114 2 . PHE 23 23 28114 2 . LEU 24 24 28114 2 . ASN 25 25 28114 2 . CYS 26 26 28114 2 . TYR 27 27 28114 2 . VAL 28 28 28114 2 . SER 29 29 28114 2 . GLY 30 30 28114 2 . PHE 31 31 28114 2 . HIS 32 32 28114 2 . PRO 33 33 28114 2 . SER 34 34 28114 2 . ASP 35 35 28114 2 . ILE 36 36 28114 2 . GLU 37 37 28114 2 . VAL 38 38 28114 2 . ASP 39 39 28114 2 . LEU 40 40 28114 2 . LEU 41 41 28114 2 . LYS 42 42 28114 2 . ASN 43 43 28114 2 . GLY 44 44 28114 2 . GLU 45 45 28114 2 . ARG 46 46 28114 2 . ILE 47 47 28114 2 . GLU 48 48 28114 2 . LYS 49 49 28114 2 . VAL 50 50 28114 2 . GLU 51 51 28114 2 . HIS 52 52 28114 2 . SER 53 53 28114 2 . ASP 54 54 28114 2 . LEU 55 55 28114 2 . SER 56 56 28114 2 . PHE 57 57 28114 2 . SER 58 58 28114 2 . LYS 59 59 28114 2 . ASP 60 60 28114 2 . TRP 61 61 28114 2 . SER 62 62 28114 2 . PHE 63 63 28114 2 . TYR 64 64 28114 2 . LEU 65 65 28114 2 . LEU 66 66 28114 2 . TYR 67 67 28114 2 . TYR 68 68 28114 2 . THR 69 69 28114 2 . GLU 70 70 28114 2 . PHE 71 71 28114 2 . THR 72 72 28114 2 . PRO 73 73 28114 2 . THR 74 74 28114 2 . GLU 75 75 28114 2 . LYS 76 76 28114 2 . ASP 77 77 28114 2 . GLU 78 78 28114 2 . TYR 79 79 28114 2 . ALA 80 80 28114 2 . CYS 81 81 28114 2 . ARG 82 82 28114 2 . VAL 83 83 28114 2 . ASN 84 84 28114 2 . HIS 85 85 28114 2 . VAL 86 86 28114 2 . THR 87 87 28114 2 . LEU 88 88 28114 2 . SER 89 89 28114 2 . GLN 90 90 28114 2 . PRO 91 91 28114 2 . LYS 92 92 28114 2 . ILE 93 93 28114 2 . VAL 94 94 28114 2 . LYS 95 95 28114 2 . TRP 96 96 28114 2 . ASP 97 97 28114 2 . ARG 98 98 28114 2 . ASP 99 99 28114 2 . MET 100 100 28114 2 stop_ save_ save_NRASQ61K _Entity.Sf_category entity _Entity.Sf_framecode NRASQ61K _Entity.Entry_ID 28114 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name NRASQ61K _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 ; ILDTAGKEEY ; _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 10 _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 'NRASQ61K peptide' 28114 3 'major histocompatibility complex neoepitope' 28114 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 . ILE . 28114 3 2 . LEU . 28114 3 3 . ASP . 28114 3 4 . THR . 28114 3 5 . ALA . 28114 3 6 . GLY . 28114 3 7 . LYS . 28114 3 8 . GLU . 28114 3 9 . GLU . 28114 3 10 . TYR . 28114 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 . ILE 1 1 28114 3 . LEU 2 2 28114 3 . ASP 3 3 28114 3 . THR 4 4 28114 3 . ALA 5 5 28114 3 . GLY 6 6 28114 3 . LYS 7 7 28114 3 . GLU 8 8 28114 3 . GLU 9 9 28114 3 . TYR 10 10 28114 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 28114 _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-01-01 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 28114 1 2 2 $beta-2_microglobulin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 28114 1 3 3 $NRASQ61K . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 28114 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 28114 _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-01-01 . 'recombinant technology' . . . . . . . . . . . . . . . . 28114 1 2 2 $beta-2_microglobulin . 'recombinant technology' . . . . . . . . . . . . . . . . 28114 1 3 3 $NRASQ61K . 'chemical synthesis' . . . . . . . . . . . . . . . . 28114 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28114 _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*01:01 '[U-15N] AILV methyl' . . 1 $HLA-A-01-01 . . 500 . . uM . . . . 28114 1 2 NRASQ61K 'natural abundance' . . 2 $beta-2_microglobulin . . 500 . . uM . . . . 28114 1 3 'beta-2 microglobulin' 'natural abundance' . . 3 $NRASQ61K . . 500 . . uM . . . . 28114 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 28114 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 28114 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 28114 _Sample.ID 2 _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*01:01 '[U-15N] ILVproS' . . 1 $HLA-A-01-01 . . 500 . . uM . . . . 28114 2 2 NRASQ61K 'natural abundance' . . 2 $beta-2_microglobulin . . 500 . . uM . . . . 28114 2 3 'beta-2 microglobulin' 'natural abundance' . . 3 $NRASQ61K . . 500 . . uM . . . . 28114 2 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 28114 2 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 28114 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 28114 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details ; Buffer: 50 mM NaCl 20 mM sodium phosphate pH 7.2 ; 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 28114 1 pH 7.2 . pH 28114 1 pressure 1 . atm 28114 1 temperature 298 . K 28114 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 28114 _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' . . 28114 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 28114 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 28114 _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 . . 28114 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 28114 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 28114 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 28114 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 28114 _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 . . . 28114 1 2 spectrometer_2 Bruker 'Avance III HD' . 750 . . . 28114 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 28114 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28114 1 2 '2D 1H-13C HMQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28114 1 3 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28114 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 28114 _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 protons . . . . ppm 0 internal indirect 0.25 . . . . . 28114 1 H 1 water protons . . . . ppm 0 internal direct 1 . . . . . 28114 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 28114 _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' . . . 28114 1 2 '2D 1H-13C HMQC' . . . 28114 1 3 '3D 1H-13C NOESY' . . . 28114 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 HG11 H 1 0.881 . . . . . . . . 12 V QG1 . 28114 1 2 . 1 . 1 12 12 VAL HG12 H 1 0.881 . . . . . . . . 12 V QG1 . 28114 1 3 . 1 . 1 12 12 VAL HG13 H 1 0.881 . . . . . . . . 12 V QG1 . 28114 1 4 . 1 . 1 12 12 VAL HG21 H 1 0.864 . . . . . . . . 12 V QG2 . 28114 1 5 . 1 . 1 12 12 VAL HG22 H 1 0.864 . . . . . . . . 12 V QG2 . 28114 1 6 . 1 . 1 12 12 VAL HG23 H 1 0.864 . . . . . . . . 12 V QG2 . 28114 1 7 . 1 . 1 12 12 VAL CG1 C 13 20.728 . . . . . . . . 12 V CG1 . 28114 1 8 . 1 . 1 12 12 VAL CG2 C 13 21.169 . . . . . . . . 12 V CG2 . 28114 1 9 . 1 . 1 23 23 ILE HD11 H 1 0.880 . . . . . . . . 23 I QD1 . 28114 1 10 . 1 . 1 23 23 ILE HD12 H 1 0.880 . . . . . . . . 23 I QD1 . 28114 1 11 . 1 . 1 23 23 ILE HD13 H 1 0.880 . . . . . . . . 23 I QD1 . 28114 1 12 . 1 . 1 23 23 ILE CD1 C 13 14.415 . . . . . . . . 23 I CD1 . 28114 1 13 . 1 . 1 24 24 ALA HB1 H 1 1.140 . . . . . . . . 24 A HB . 28114 1 14 . 1 . 1 24 24 ALA HB2 H 1 1.140 . . . . . . . . 24 A HB . 28114 1 15 . 1 . 1 24 24 ALA HB3 H 1 1.140 . . . . . . . . 24 A HB . 28114 1 16 . 1 . 1 24 24 ALA CB C 13 25.050 . . . . . . . . 24 A CB . 28114 1 17 . 1 . 1 25 25 VAL HG11 H 1 0.998 . . . . . . . . 25 V QG1 . 28114 1 18 . 1 . 1 25 25 VAL HG12 H 1 0.998 . . . . . . . . 25 V QG1 . 28114 1 19 . 1 . 1 25 25 VAL HG13 H 1 0.998 . . . . . . . . 25 V QG1 . 28114 1 20 . 1 . 1 25 25 VAL HG21 H 1 1.250 . . . . . . . . 25 V QG2 . 28114 1 21 . 1 . 1 25 25 VAL HG22 H 1 1.250 . . . . . . . . 25 V QG2 . 28114 1 22 . 1 . 1 25 25 VAL HG23 H 1 1.250 . . . . . . . . 25 V QG2 . 28114 1 23 . 1 . 1 25 25 VAL CG1 C 13 23.703 . . . . . . . . 25 V CG1 . 28114 1 24 . 1 . 1 25 25 VAL CG2 C 13 21.059 . . . . . . . . 25 V CG2 . 28114 1 25 . 1 . 1 28 28 VAL HG11 H 1 0.880 . . . . . . . . 28 V QG1 . 28114 1 26 . 1 . 1 28 28 VAL HG12 H 1 0.880 . . . . . . . . 28 V QG1 . 28114 1 27 . 1 . 1 28 28 VAL HG13 H 1 0.880 . . . . . . . . 28 V QG1 . 28114 1 28 . 1 . 1 28 28 VAL HG21 H 1 0.822 . . . . . . . . 28 V QG2 . 28114 1 29 . 1 . 1 28 28 VAL HG22 H 1 0.822 . . . . . . . . 28 V QG2 . 28114 1 30 . 1 . 1 28 28 VAL HG23 H 1 0.822 . . . . . . . . 28 V QG2 . 28114 1 31 . 1 . 1 28 28 VAL CG1 C 13 21.823 . . . . . . . . 28 V CG1 . 28114 1 32 . 1 . 1 28 28 VAL CG2 C 13 22.119 . . . . . . . . 28 V CG2 . 28114 1 33 . 1 . 1 34 34 VAL HG11 H 1 0.880 . . . . . . . . 34 V QG1 . 28114 1 34 . 1 . 1 34 34 VAL HG12 H 1 0.880 . . . . . . . . 34 V QG1 . 28114 1 35 . 1 . 1 34 34 VAL HG13 H 1 0.880 . . . . . . . . 34 V QG1 . 28114 1 36 . 1 . 1 34 34 VAL HG21 H 1 0.576 . . . . . . . . 34 V QG2 . 28114 1 37 . 1 . 1 34 34 VAL HG22 H 1 0.576 . . . . . . . . 34 V QG2 . 28114 1 38 . 1 . 1 34 34 VAL HG23 H 1 0.576 . . . . . . . . 34 V QG2 . 28114 1 39 . 1 . 1 34 34 VAL CG1 C 13 22.376 . . . . . . . . 34 V CG1 . 28114 1 40 . 1 . 1 34 34 VAL CG2 C 13 18.488 . . . . . . . . 34 V CG2 . 28114 1 41 . 1 . 1 40 40 ALA HB1 H 1 1.592 . . . . . . . . 40 A HB . 28114 1 42 . 1 . 1 40 40 ALA HB2 H 1 1.592 . . . . . . . . 40 A HB . 28114 1 43 . 1 . 1 40 40 ALA HB3 H 1 1.592 . . . . . . . . 40 A HB . 28114 1 44 . 1 . 1 40 40 ALA CB C 13 19.138 . . . . . . . . 40 A CB . 28114 1 45 . 1 . 1 41 41 ALA HB1 H 1 1.420 . . . . . . . . 41 A HB . 28114 1 46 . 1 . 1 41 41 ALA HB2 H 1 1.420 . . . . . . . . 41 A HB . 28114 1 47 . 1 . 1 41 41 ALA HB3 H 1 1.420 . . . . . . . . 41 A HB . 28114 1 48 . 1 . 1 41 41 ALA CB C 13 18.922 . . . . . . . . 41 A CB . 28114 1 49 . 1 . 1 49 49 ALA HB1 H 1 1.418 . . . . . . . . 49 A HB . 28114 1 50 . 1 . 1 49 49 ALA HB2 H 1 1.418 . . . . . . . . 49 A HB . 28114 1 51 . 1 . 1 49 49 ALA HB3 H 1 1.418 . . . . . . . . 49 A HB . 28114 1 52 . 1 . 1 49 49 ALA CB C 13 19.284 . . . . . . . . 49 A CB . 28114 1 53 . 1 . 1 52 52 ILE HD11 H 1 0.681 . . . . . . . . 52 I QD1 . 28114 1 54 . 1 . 1 52 52 ILE HD12 H 1 0.681 . . . . . . . . 52 I QD1 . 28114 1 55 . 1 . 1 52 52 ILE HD13 H 1 0.681 . . . . . . . . 52 I QD1 . 28114 1 56 . 1 . 1 52 52 ILE CD1 C 13 15.499 . . . . . . . . 52 I CD1 . 28114 1 57 . 1 . 1 69 69 ALA HB1 H 1 1.456 . . . . . . . . 69 A HB . 28114 1 58 . 1 . 1 69 69 ALA HB2 H 1 1.456 . . . . . . . . 69 A HB . 28114 1 59 . 1 . 1 69 69 ALA HB3 H 1 1.456 . . . . . . . . 69 A HB . 28114 1 60 . 1 . 1 69 69 ALA CB C 13 18.183 . . . . . . . . 69 A CB . 28114 1 61 . 1 . 1 76 76 ALA HB1 H 1 1.476 . . . . . . . . 76 A HB . 28114 1 62 . 1 . 1 76 76 ALA HB2 H 1 1.476 . . . . . . . . 76 A HB . 28114 1 63 . 1 . 1 76 76 ALA HB3 H 1 1.476 . . . . . . . . 76 A HB . 28114 1 64 . 1 . 1 76 76 ALA CB C 13 17.846 . . . . . . . . 76 A CB . 28114 1 65 . 1 . 1 78 78 LEU HD11 H 1 0.841 . . . . . . . . 78 L QD1 . 28114 1 66 . 1 . 1 78 78 LEU HD12 H 1 0.841 . . . . . . . . 78 L QD1 . 28114 1 67 . 1 . 1 78 78 LEU HD13 H 1 0.841 . . . . . . . . 78 L QD1 . 28114 1 68 . 1 . 1 78 78 LEU HD21 H 1 1.059 . . . . . . . . 78 L QD2 . 28114 1 69 . 1 . 1 78 78 LEU HD22 H 1 1.059 . . . . . . . . 78 L QD2 . 28114 1 70 . 1 . 1 78 78 LEU HD23 H 1 1.059 . . . . . . . . 78 L QD2 . 28114 1 71 . 1 . 1 78 78 LEU CD1 C 13 25.693 . . . . . . . . 78 L CD1 . 28114 1 72 . 1 . 1 78 78 LEU CD2 C 13 23.554 . . . . . . . . 78 L CD2 . 28114 1 73 . 1 . 1 81 81 LEU HD11 H 1 -0.109 . . . . . . . . 81 L QD1 . 28114 1 74 . 1 . 1 81 81 LEU HD12 H 1 -0.109 . . . . . . . . 81 L QD1 . 28114 1 75 . 1 . 1 81 81 LEU HD13 H 1 -0.109 . . . . . . . . 81 L QD1 . 28114 1 76 . 1 . 1 81 81 LEU HD21 H 1 0.156 . . . . . . . . 81 L QD2 . 28114 1 77 . 1 . 1 81 81 LEU HD22 H 1 0.156 . . . . . . . . 81 L QD2 . 28114 1 78 . 1 . 1 81 81 LEU HD23 H 1 0.156 . . . . . . . . 81 L QD2 . 28114 1 79 . 1 . 1 81 81 LEU CD1 C 13 25.288 . . . . . . . . 81 L CD1 . 28114 1 80 . 1 . 1 81 81 LEU CD2 C 13 22.799 . . . . . . . . 81 L CD2 . 28114 1 81 . 1 . 1 95 95 ILE HD11 H 1 0.950 . . . . . . . . 95 I QD1 . 28114 1 82 . 1 . 1 95 95 ILE HD12 H 1 0.950 . . . . . . . . 95 I QD1 . 28114 1 83 . 1 . 1 95 95 ILE HD13 H 1 0.950 . . . . . . . . 95 I QD1 . 28114 1 84 . 1 . 1 95 95 ILE CD1 C 13 15.862 . . . . . . . . 95 I CD1 . 28114 1 85 . 1 . 1 97 97 ILE HD11 H 1 1.047 . . . . . . . . 97 I QD1 . 28114 1 86 . 1 . 1 97 97 ILE HD12 H 1 1.047 . . . . . . . . 97 I QD1 . 28114 1 87 . 1 . 1 97 97 ILE HD13 H 1 1.047 . . . . . . . . 97 I QD1 . 28114 1 88 . 1 . 1 97 97 ILE CD1 C 13 15.659 . . . . . . . . 97 I CD1 . 28114 1 89 . 1 . 1 103 103 VAL HG11 H 1 0.864 . . . . . . . . 103 V QG1 . 28114 1 90 . 1 . 1 103 103 VAL HG12 H 1 0.864 . . . . . . . . 103 V QG1 . 28114 1 91 . 1 . 1 103 103 VAL HG13 H 1 0.864 . . . . . . . . 103 V QG1 . 28114 1 92 . 1 . 1 103 103 VAL HG21 H 1 0.869 . . . . . . . . 103 V QG2 . 28114 1 93 . 1 . 1 103 103 VAL HG22 H 1 0.869 . . . . . . . . 103 V QG2 . 28114 1 94 . 1 . 1 103 103 VAL HG23 H 1 0.869 . . . . . . . . 103 V QG2 . 28114 1 95 . 1 . 1 103 103 VAL CG1 C 13 22.169 . . . . . . . . 103 V CG1 . 28114 1 96 . 1 . 1 103 103 VAL CG2 C 13 18.487 . . . . . . . . 103 V CG2 . 28114 1 97 . 1 . 1 110 110 LEU HD11 H 1 0.742 . . . . . . . . 110 L QD1 . 28114 1 98 . 1 . 1 110 110 LEU HD12 H 1 0.742 . . . . . . . . 110 L QD1 . 28114 1 99 . 1 . 1 110 110 LEU HD13 H 1 0.742 . . . . . . . . 110 L QD1 . 28114 1 100 . 1 . 1 110 110 LEU HD21 H 1 0.768 . . . . . . . . 110 L QD2 . 28114 1 101 . 1 . 1 110 110 LEU HD22 H 1 0.768 . . . . . . . . 110 L QD2 . 28114 1 102 . 1 . 1 110 110 LEU HD23 H 1 0.768 . . . . . . . . 110 L QD2 . 28114 1 103 . 1 . 1 110 110 LEU CD1 C 13 24.954 . . . . . . . . 110 L CD1 . 28114 1 104 . 1 . 1 110 110 LEU CD2 C 13 23.442 . . . . . . . . 110 L CD2 . 28114 1 105 . 1 . 1 117 117 ALA HB1 H 1 -0.868 . . . . . . . . 117 A HB . 28114 1 106 . 1 . 1 117 117 ALA HB2 H 1 -0.868 . . . . . . . . 117 A HB . 28114 1 107 . 1 . 1 117 117 ALA HB3 H 1 -0.868 . . . . . . . . 117 A HB . 28114 1 108 . 1 . 1 117 117 ALA CB C 13 20.077 . . . . . . . . 117 A CB . 28114 1 109 . 1 . 1 124 124 ILE HD11 H 1 0.023 . . . . . . . . 124 I QD1 . 28114 1 110 . 1 . 1 124 124 ILE HD12 H 1 0.023 . . . . . . . . 124 I QD1 . 28114 1 111 . 1 . 1 124 124 ILE HD13 H 1 0.023 . . . . . . . . 124 I QD1 . 28114 1 112 . 1 . 1 124 124 ILE CD1 C 13 13.669 . . . . . . . . 124 I CD1 . 28114 1 113 . 1 . 1 125 125 ALA HB1 H 1 1.794 . . . . . . . . 125 A HB . 28114 1 114 . 1 . 1 125 125 ALA HB2 H 1 1.794 . . . . . . . . 125 A HB . 28114 1 115 . 1 . 1 125 125 ALA HB3 H 1 1.794 . . . . . . . . 125 A HB . 28114 1 116 . 1 . 1 125 125 ALA CB C 13 23.364 . . . . . . . . 125 A CB . 28114 1 117 . 1 . 1 126 126 LEU HD11 H 1 -0.382 . . . . . . . . 126 L QD1 . 28114 1 118 . 1 . 1 126 126 LEU HD12 H 1 -0.382 . . . . . . . . 126 L QD1 . 28114 1 119 . 1 . 1 126 126 LEU HD13 H 1 -0.382 . . . . . . . . 126 L QD1 . 28114 1 120 . 1 . 1 126 126 LEU HD21 H 1 0.511 . . . . . . . . 126 L QD2 . 28114 1 121 . 1 . 1 126 126 LEU HD22 H 1 0.511 . . . . . . . . 126 L QD2 . 28114 1 122 . 1 . 1 126 126 LEU HD23 H 1 0.511 . . . . . . . . 126 L QD2 . 28114 1 123 . 1 . 1 126 126 LEU CD1 C 13 19.702 . . . . . . . . 126 L CD1 . 28114 1 124 . 1 . 1 126 126 LEU CD2 C 13 28.182 . . . . . . . . 126 L CD2 . 28114 1 125 . 1 . 1 130 130 LEU HD11 H 1 1.005 . . . . . . . . 130 L QD1 . 28114 1 126 . 1 . 1 130 130 LEU HD12 H 1 1.005 . . . . . . . . 130 L QD1 . 28114 1 127 . 1 . 1 130 130 LEU HD13 H 1 1.005 . . . . . . . . 130 L QD1 . 28114 1 128 . 1 . 1 130 130 LEU HD21 H 1 0.814 . . . . . . . . 130 L QD2 . 28114 1 129 . 1 . 1 130 130 LEU HD22 H 1 0.814 . . . . . . . . 130 L QD2 . 28114 1 130 . 1 . 1 130 130 LEU HD23 H 1 0.814 . . . . . . . . 130 L QD2 . 28114 1 131 . 1 . 1 130 130 LEU CD1 C 13 26.925 . . . . . . . . 130 L CD1 . 28114 1 132 . 1 . 1 130 130 LEU CD2 C 13 22.540 . . . . . . . . 130 L CD2 . 28114 1 133 . 1 . 1 135 135 ALA HB1 H 1 1.110 . . . . . . . . 135 A HB . 28114 1 134 . 1 . 1 135 135 ALA HB2 H 1 1.110 . . . . . . . . 135 A HB . 28114 1 135 . 1 . 1 135 135 ALA HB3 H 1 1.110 . . . . . . . . 135 A HB . 28114 1 136 . 1 . 1 135 135 ALA CB C 13 20.537 . . . . . . . . 135 A CB . 28114 1 137 . 1 . 1 136 136 ALA HB1 H 1 1.333 . . . . . . . . 136 A HB . 28114 1 138 . 1 . 1 136 136 ALA HB2 H 1 1.333 . . . . . . . . 136 A HB . 28114 1 139 . 1 . 1 136 136 ALA HB3 H 1 1.333 . . . . . . . . 136 A HB . 28114 1 140 . 1 . 1 136 136 ALA CB C 13 20.717 . . . . . . . . 136 A CB . 28114 1 141 . 1 . 1 139 139 ALA HB1 H 1 1.064 . . . . . . . . 139 A HB . 28114 1 142 . 1 . 1 139 139 ALA HB2 H 1 1.064 . . . . . . . . 139 A HB . 28114 1 143 . 1 . 1 139 139 ALA HB3 H 1 1.064 . . . . . . . . 139 A HB . 28114 1 144 . 1 . 1 139 139 ALA CB C 13 17.429 . . . . . . . . 139 A CB . 28114 1 145 . 1 . 1 140 140 ALA HB1 H 1 0.534 . . . . . . . . 140 A HB . 28114 1 146 . 1 . 1 140 140 ALA HB2 H 1 0.534 . . . . . . . . 140 A HB . 28114 1 147 . 1 . 1 140 140 ALA HB3 H 1 0.534 . . . . . . . . 140 A HB . 28114 1 148 . 1 . 1 140 140 ALA CB C 13 19.630 . . . . . . . . 140 A CB . 28114 1 149 . 1 . 1 142 142 ILE HD11 H 1 0.156 . . . . . . . . 142 I QD1 . 28114 1 150 . 1 . 1 142 142 ILE HD12 H 1 0.156 . . . . . . . . 142 I QD1 . 28114 1 151 . 1 . 1 142 142 ILE HD13 H 1 0.156 . . . . . . . . 142 I QD1 . 28114 1 152 . 1 . 1 142 142 ILE CD1 C 13 12.015 . . . . . . . . 142 I CD1 . 28114 1 153 . 1 . 1 149 149 ALA HB1 H 1 1.637 . . . . . . . . 149 A HB . 28114 1 154 . 1 . 1 149 149 ALA HB2 H 1 1.637 . . . . . . . . 149 A HB . 28114 1 155 . 1 . 1 149 149 ALA HB3 H 1 1.637 . . . . . . . . 149 A HB . 28114 1 156 . 1 . 1 149 149 ALA CB C 13 18.221 . . . . . . . . 149 A CB . 28114 1 157 . 1 . 1 150 150 VAL HG11 H 1 1.044 . . . . . . . . 150 V QG1 . 28114 1 158 . 1 . 1 150 150 VAL HG12 H 1 1.044 . . . . . . . . 150 V QG1 . 28114 1 159 . 1 . 1 150 150 VAL HG13 H 1 1.044 . . . . . . . . 150 V QG1 . 28114 1 160 . 1 . 1 150 150 VAL HG21 H 1 1.080 . . . . . . . . 150 V QG2 . 28114 1 161 . 1 . 1 150 150 VAL HG22 H 1 1.080 . . . . . . . . 150 V QG2 . 28114 1 162 . 1 . 1 150 150 VAL HG23 H 1 1.080 . . . . . . . . 150 V QG2 . 28114 1 163 . 1 . 1 150 150 VAL CG1 C 13 20.462 . . . . . . . . 150 V CG1 . 28114 1 164 . 1 . 1 150 150 VAL CG2 C 13 18.521 . . . . . . . . 150 V CG2 . 28114 1 165 . 1 . 1 152 152 ALA HB1 H 1 1.272 . . . . . . . . 152 A HB . 28114 1 166 . 1 . 1 152 152 ALA HB2 H 1 1.272 . . . . . . . . 152 A HB . 28114 1 167 . 1 . 1 152 152 ALA HB3 H 1 1.272 . . . . . . . . 152 A HB . 28114 1 168 . 1 . 1 152 152 ALA CB C 13 19.353 . . . . . . . . 152 A CB . 28114 1 169 . 1 . 1 153 153 ALA HB1 H 1 1.090 . . . . . . . . 153 A HB . 28114 1 170 . 1 . 1 153 153 ALA HB2 H 1 1.090 . . . . . . . . 153 A HB . 28114 1 171 . 1 . 1 153 153 ALA HB3 H 1 1.090 . . . . . . . . 153 A HB . 28114 1 172 . 1 . 1 153 153 ALA CB C 13 16.436 . . . . . . . . 153 A CB . 28114 1 173 . 1 . 1 158 158 VAL HG11 H 1 0.984 . . . . . . . . 158 V QG1 . 28114 1 174 . 1 . 1 158 158 VAL HG12 H 1 0.984 . . . . . . . . 158 V QG1 . 28114 1 175 . 1 . 1 158 158 VAL HG13 H 1 0.984 . . . . . . . . 158 V QG1 . 28114 1 176 . 1 . 1 158 158 VAL HG21 H 1 1.088 . . . . . . . . 158 V QG2 . 28114 1 177 . 1 . 1 158 158 VAL HG22 H 1 1.088 . . . . . . . . 158 V QG2 . 28114 1 178 . 1 . 1 158 158 VAL HG23 H 1 1.088 . . . . . . . . 158 V QG2 . 28114 1 179 . 1 . 1 158 158 VAL CG1 C 13 20.877 . . . . . . . . 158 V CG1 . 28114 1 180 . 1 . 1 158 158 VAL CG2 C 13 22.683 . . . . . . . . 158 V CG2 . 28114 1 181 . 1 . 1 160 160 LEU HD11 H 1 0.776 . . . . . . . . 160 L QD1 . 28114 1 182 . 1 . 1 160 160 LEU HD12 H 1 0.776 . . . . . . . . 160 L QD1 . 28114 1 183 . 1 . 1 160 160 LEU HD13 H 1 0.776 . . . . . . . . 160 L QD1 . 28114 1 184 . 1 . 1 160 160 LEU HD21 H 1 1.342 . . . . . . . . 160 L QD2 . 28114 1 185 . 1 . 1 160 160 LEU HD22 H 1 1.342 . . . . . . . . 160 L QD2 . 28114 1 186 . 1 . 1 160 160 LEU HD23 H 1 1.342 . . . . . . . . 160 L QD2 . 28114 1 187 . 1 . 1 160 160 LEU CD1 C 13 26.962 . . . . . . . . 160 L CD1 . 28114 1 188 . 1 . 1 160 160 LEU CD2 C 13 23.394 . . . . . . . . 160 L CD2 . 28114 1 189 . 1 . 1 165 165 VAL HG11 H 1 1.014 . . . . . . . . 165 V QG1 . 28114 1 190 . 1 . 1 165 165 VAL HG12 H 1 1.014 . . . . . . . . 165 V QG1 . 28114 1 191 . 1 . 1 165 165 VAL HG13 H 1 1.014 . . . . . . . . 165 V QG1 . 28114 1 192 . 1 . 1 165 165 VAL HG21 H 1 1.246 . . . . . . . . 165 V QG2 . 28114 1 193 . 1 . 1 165 165 VAL HG22 H 1 1.246 . . . . . . . . 165 V QG2 . 28114 1 194 . 1 . 1 165 165 VAL HG23 H 1 1.246 . . . . . . . . 165 V QG2 . 28114 1 195 . 1 . 1 165 165 VAL CG1 C 13 22.249 . . . . . . . . 165 V CG1 . 28114 1 196 . 1 . 1 165 165 VAL CG2 C 13 23.634 . . . . . . . . 165 V CG2 . 28114 1 197 . 1 . 1 168 168 LEU HD11 H 1 1.003 . . . . . . . . 168 L QD1 . 28114 1 198 . 1 . 1 168 168 LEU HD12 H 1 1.003 . . . . . . . . 168 L QD1 . 28114 1 199 . 1 . 1 168 168 LEU HD13 H 1 1.003 . . . . . . . . 168 L QD1 . 28114 1 200 . 1 . 1 168 168 LEU HD21 H 1 1.012 . . . . . . . . 168 L QD2 . 28114 1 201 . 1 . 1 168 168 LEU HD22 H 1 1.012 . . . . . . . . 168 L QD2 . 28114 1 202 . 1 . 1 168 168 LEU HD23 H 1 1.012 . . . . . . . . 168 L QD2 . 28114 1 203 . 1 . 1 168 168 LEU CD1 C 13 23.849 . . . . . . . . 168 L CD1 . 28114 1 204 . 1 . 1 168 168 LEU CD2 C 13 28.120 . . . . . . . . 168 L CD2 . 28114 1 205 . 1 . 1 172 172 LEU HD11 H 1 0.414 . . . . . . . . 172 L QD1 . 28114 1 206 . 1 . 1 172 172 LEU HD12 H 1 0.414 . . . . . . . . 172 L QD1 . 28114 1 207 . 1 . 1 172 172 LEU HD13 H 1 0.414 . . . . . . . . 172 L QD1 . 28114 1 208 . 1 . 1 172 172 LEU HD21 H 1 -0.108 . . . . . . . . 172 L QD2 . 28114 1 209 . 1 . 1 172 172 LEU HD22 H 1 -0.108 . . . . . . . . 172 L QD2 . 28114 1 210 . 1 . 1 172 172 LEU HD23 H 1 -0.108 . . . . . . . . 172 L QD2 . 28114 1 211 . 1 . 1 172 172 LEU CD1 C 13 25.406 . . . . . . . . 172 L CD1 . 28114 1 212 . 1 . 1 172 172 LEU CD2 C 13 21.409 . . . . . . . . 172 L CD2 . 28114 1 213 . 1 . 1 179 179 LEU HD11 H 1 -0.126 . . . . . . . . 179 L QD1 . 28114 1 214 . 1 . 1 179 179 LEU HD12 H 1 -0.126 . . . . . . . . 179 L QD1 . 28114 1 215 . 1 . 1 179 179 LEU HD13 H 1 -0.126 . . . . . . . . 179 L QD1 . 28114 1 216 . 1 . 1 179 179 LEU HD21 H 1 0.855 . . . . . . . . 179 L QD2 . 28114 1 217 . 1 . 1 179 179 LEU HD22 H 1 0.855 . . . . . . . . 179 L QD2 . 28114 1 218 . 1 . 1 179 179 LEU HD23 H 1 0.855 . . . . . . . . 179 L QD2 . 28114 1 219 . 1 . 1 179 179 LEU CD1 C 13 24.431 . . . . . . . . 179 L CD1 . 28114 1 220 . 1 . 1 179 179 LEU CD2 C 13 21.418 . . . . . . . . 179 L CD2 . 28114 1 221 . 1 . 1 194 194 ILE HD11 H 1 0.676 . . . . . . . . 194 I QD1 . 28114 1 222 . 1 . 1 194 194 ILE HD12 H 1 0.676 . . . . . . . . 194 I QD1 . 28114 1 223 . 1 . 1 194 194 ILE HD13 H 1 0.676 . . . . . . . . 194 I QD1 . 28114 1 224 . 1 . 1 194 194 ILE CD1 C 13 14.270 . . . . . . . . 194 I CD1 . 28114 1 225 . 1 . 1 199 199 ALA HB1 H 1 0.719 . . . . . . . . 199 A HB . 28114 1 226 . 1 . 1 199 199 ALA HB2 H 1 0.719 . . . . . . . . 199 A HB . 28114 1 227 . 1 . 1 199 199 ALA HB3 H 1 0.719 . . . . . . . . 199 A HB . 28114 1 228 . 1 . 1 199 199 ALA CB C 13 22.636 . . . . . . . . 199 A CB . 28114 1 229 . 1 . 1 201 201 LEU HD11 H 1 0.653 . . . . . . . . 201 L QD1 . 28114 1 230 . 1 . 1 201 201 LEU HD12 H 1 0.653 . . . . . . . . 201 L QD1 . 28114 1 231 . 1 . 1 201 201 LEU HD13 H 1 0.653 . . . . . . . . 201 L QD1 . 28114 1 232 . 1 . 1 201 201 LEU HD21 H 1 0.568 . . . . . . . . 201 L QD2 . 28114 1 233 . 1 . 1 201 201 LEU HD22 H 1 0.568 . . . . . . . . 201 L QD2 . 28114 1 234 . 1 . 1 201 201 LEU HD23 H 1 0.568 . . . . . . . . 201 L QD2 . 28114 1 235 . 1 . 1 201 201 LEU CD1 C 13 25.936 . . . . . . . . 201 L CD1 . 28114 1 236 . 1 . 1 201 201 LEU CD2 C 13 24.231 . . . . . . . . 201 L CD2 . 28114 1 237 . 1 . 1 205 205 ALA HB1 H 1 1.152 . . . . . . . . 205 A HB . 28114 1 238 . 1 . 1 205 205 ALA HB2 H 1 1.152 . . . . . . . . 205 A HB . 28114 1 239 . 1 . 1 205 205 ALA HB3 H 1 1.152 . . . . . . . . 205 A HB . 28114 1 240 . 1 . 1 205 205 ALA CB C 13 22.581 . . . . . . . . 205 A CB . 28114 1 241 . 1 . 1 206 206 LEU HD11 H 1 1.047 . . . . . . . . 206 L QD1 . 28114 1 242 . 1 . 1 206 206 LEU HD12 H 1 1.047 . . . . . . . . 206 L QD1 . 28114 1 243 . 1 . 1 206 206 LEU HD13 H 1 1.047 . . . . . . . . 206 L QD1 . 28114 1 244 . 1 . 1 206 206 LEU HD21 H 1 1.262 . . . . . . . . 206 L QD2 . 28114 1 245 . 1 . 1 206 206 LEU HD22 H 1 1.262 . . . . . . . . 206 L QD2 . 28114 1 246 . 1 . 1 206 206 LEU HD23 H 1 1.262 . . . . . . . . 206 L QD2 . 28114 1 247 . 1 . 1 206 206 LEU CD1 C 13 25.673 . . . . . . . . 206 L CD1 . 28114 1 248 . 1 . 1 206 206 LEU CD2 C 13 24.085 . . . . . . . . 206 L CD2 . 28114 1 249 . 1 . 1 211 211 ALA HB1 H 1 0.040 . . . . . . . . 211 A HB . 28114 1 250 . 1 . 1 211 211 ALA HB2 H 1 0.040 . . . . . . . . 211 A HB . 28114 1 251 . 1 . 1 211 211 ALA HB3 H 1 0.040 . . . . . . . . 211 A HB . 28114 1 252 . 1 . 1 211 211 ALA CB C 13 17.274 . . . . . . . . 211 A CB . 28114 1 253 . 1 . 1 213 213 ILE HD11 H 1 -0.587 . . . . . . . . 213 I QD1 . 28114 1 254 . 1 . 1 213 213 ILE HD12 H 1 -0.587 . . . . . . . . 213 I QD1 . 28114 1 255 . 1 . 1 213 213 ILE HD13 H 1 -0.587 . . . . . . . . 213 I QD1 . 28114 1 256 . 1 . 1 213 213 ILE CD1 C 13 12.932 . . . . . . . . 213 I CD1 . 28114 1 257 . 1 . 1 215 215 LEU HD11 H 1 0.651 . . . . . . . . 215 L QD1 . 28114 1 258 . 1 . 1 215 215 LEU HD12 H 1 0.651 . . . . . . . . 215 L QD1 . 28114 1 259 . 1 . 1 215 215 LEU HD13 H 1 0.651 . . . . . . . . 215 L QD1 . 28114 1 260 . 1 . 1 215 215 LEU HD21 H 1 0.667 . . . . . . . . 215 L QD2 . 28114 1 261 . 1 . 1 215 215 LEU HD22 H 1 0.667 . . . . . . . . 215 L QD2 . 28114 1 262 . 1 . 1 215 215 LEU HD23 H 1 0.667 . . . . . . . . 215 L QD2 . 28114 1 263 . 1 . 1 215 215 LEU CD1 C 13 25.430 . . . . . . . . 215 L CD1 . 28114 1 264 . 1 . 1 215 215 LEU CD2 C 13 25.978 . . . . . . . . 215 L CD2 . 28114 1 265 . 1 . 1 230 230 LEU HD11 H 1 1.014 . . . . . . . . 230 L QD1 . 28114 1 266 . 1 . 1 230 230 LEU HD12 H 1 1.014 . . . . . . . . 230 L QD1 . 28114 1 267 . 1 . 1 230 230 LEU HD13 H 1 1.014 . . . . . . . . 230 L QD1 . 28114 1 268 . 1 . 1 230 230 LEU HD21 H 1 1.018 . . . . . . . . 230 L QD2 . 28114 1 269 . 1 . 1 230 230 LEU HD22 H 1 1.018 . . . . . . . . 230 L QD2 . 28114 1 270 . 1 . 1 230 230 LEU HD23 H 1 1.018 . . . . . . . . 230 L QD2 . 28114 1 271 . 1 . 1 230 230 LEU CD1 C 13 25.103 . . . . . . . . 230 L CD1 . 28114 1 272 . 1 . 1 230 230 LEU CD2 C 13 25.775 . . . . . . . . 230 L CD2 . 28114 1 273 . 1 . 1 231 231 VAL HG11 H 1 -0.320 . . . . . . . . 231 V QG1 . 28114 1 274 . 1 . 1 231 231 VAL HG12 H 1 -0.320 . . . . . . . . 231 V QG1 . 28114 1 275 . 1 . 1 231 231 VAL HG13 H 1 -0.320 . . . . . . . . 231 V QG1 . 28114 1 276 . 1 . 1 231 231 VAL HG21 H 1 -0.066 . . . . . . . . 231 V QG2 . 28114 1 277 . 1 . 1 231 231 VAL HG22 H 1 -0.066 . . . . . . . . 231 V QG2 . 28114 1 278 . 1 . 1 231 231 VAL HG23 H 1 -0.066 . . . . . . . . 231 V QG2 . 28114 1 279 . 1 . 1 231 231 VAL CG1 C 13 20.991 . . . . . . . . 231 V CG1 . 28114 1 280 . 1 . 1 231 231 VAL CG2 C 13 17.114 . . . . . . . . 231 V CG2 . 28114 1 281 . 1 . 1 236 236 ALA HB1 H 1 1.347 . . . . . . . . 236 A HB . 28114 1 282 . 1 . 1 236 236 ALA HB2 H 1 1.347 . . . . . . . . 236 A HB . 28114 1 283 . 1 . 1 236 236 ALA HB3 H 1 1.347 . . . . . . . . 236 A HB . 28114 1 284 . 1 . 1 236 236 ALA CB C 13 19.961 . . . . . . . . 236 A CB . 28114 1 285 . 1 . 1 245 245 ALA HB1 H 1 1.454 . . . . . . . . 245 A HB . 28114 1 286 . 1 . 1 245 245 ALA HB2 H 1 1.454 . . . . . . . . 245 A HB . 28114 1 287 . 1 . 1 245 245 ALA HB3 H 1 1.454 . . . . . . . . 245 A HB . 28114 1 288 . 1 . 1 245 245 ALA CB C 13 23.916 . . . . . . . . 245 A CB . 28114 1 289 . 1 . 1 246 246 ALA HB1 H 1 1.400 . . . . . . . . 246 A HB . 28114 1 290 . 1 . 1 246 246 ALA HB2 H 1 1.400 . . . . . . . . 246 A HB . 28114 1 291 . 1 . 1 246 246 ALA HB3 H 1 1.400 . . . . . . . . 246 A HB . 28114 1 292 . 1 . 1 246 246 ALA CB C 13 24.608 . . . . . . . . 246 A CB . 28114 1 293 . 1 . 1 247 247 VAL HG11 H 1 -0.287 . . . . . . . . 247 V QG1 . 28114 1 294 . 1 . 1 247 247 VAL HG12 H 1 -0.287 . . . . . . . . 247 V QG1 . 28114 1 295 . 1 . 1 247 247 VAL HG13 H 1 -0.287 . . . . . . . . 247 V QG1 . 28114 1 296 . 1 . 1 247 247 VAL HG21 H 1 -0.062 . . . . . . . . 247 V QG2 . 28114 1 297 . 1 . 1 247 247 VAL HG22 H 1 -0.062 . . . . . . . . 247 V QG2 . 28114 1 298 . 1 . 1 247 247 VAL HG23 H 1 -0.062 . . . . . . . . 247 V QG2 . 28114 1 299 . 1 . 1 247 247 VAL CG1 C 13 19.484 . . . . . . . . 247 V CG1 . 28114 1 300 . 1 . 1 247 247 VAL CG2 C 13 19.168 . . . . . . . . 247 V CG2 . 28114 1 301 . 1 . 1 248 248 VAL HG11 H 1 0.580 . . . . . . . . 248 V QG1 . 28114 1 302 . 1 . 1 248 248 VAL HG12 H 1 0.580 . . . . . . . . 248 V QG1 . 28114 1 303 . 1 . 1 248 248 VAL HG13 H 1 0.580 . . . . . . . . 248 V QG1 . 28114 1 304 . 1 . 1 248 248 VAL HG21 H 1 0.768 . . . . . . . . 248 V QG2 . 28114 1 305 . 1 . 1 248 248 VAL HG22 H 1 0.768 . . . . . . . . 248 V QG2 . 28114 1 306 . 1 . 1 248 248 VAL HG23 H 1 0.768 . . . . . . . . 248 V QG2 . 28114 1 307 . 1 . 1 248 248 VAL CG1 C 13 21.399 . . . . . . . . 248 V CG1 . 28114 1 308 . 1 . 1 248 248 VAL CG2 C 13 21.141 . . . . . . . . 248 V CG2 . 28114 1 309 . 1 . 1 249 249 VAL HG11 H 1 -0.315 . . . . . . . . 249 V QG1 . 28114 1 310 . 1 . 1 249 249 VAL HG12 H 1 -0.315 . . . . . . . . 249 V QG1 . 28114 1 311 . 1 . 1 249 249 VAL HG13 H 1 -0.315 . . . . . . . . 249 V QG1 . 28114 1 312 . 1 . 1 249 249 VAL HG21 H 1 0.256 . . . . . . . . 249 V QG2 . 28114 1 313 . 1 . 1 249 249 VAL HG22 H 1 0.256 . . . . . . . . 249 V QG2 . 28114 1 314 . 1 . 1 249 249 VAL HG23 H 1 0.256 . . . . . . . . 249 V QG2 . 28114 1 315 . 1 . 1 249 249 VAL CG1 C 13 20.742 . . . . . . . . 249 V CG1 . 28114 1 316 . 1 . 1 249 249 VAL CG2 C 13 18.513 . . . . . . . . 249 V CG2 . 28114 1 317 . 1 . 1 261 261 VAL HG11 H 1 0.589 . . . . . . . . 261 V QG1 . 28114 1 318 . 1 . 1 261 261 VAL HG12 H 1 0.589 . . . . . . . . 261 V QG1 . 28114 1 319 . 1 . 1 261 261 VAL HG13 H 1 0.589 . . . . . . . . 261 V QG1 . 28114 1 320 . 1 . 1 261 261 VAL HG21 H 1 0.660 . . . . . . . . 261 V QG2 . 28114 1 321 . 1 . 1 261 261 VAL HG22 H 1 0.660 . . . . . . . . 261 V QG2 . 28114 1 322 . 1 . 1 261 261 VAL HG23 H 1 0.660 . . . . . . . . 261 V QG2 . 28114 1 323 . 1 . 1 261 261 VAL CG1 C 13 20.972 . . . . . . . . 261 V CG1 . 28114 1 324 . 1 . 1 261 261 VAL CG2 C 13 19.945 . . . . . . . . 261 V CG2 . 28114 1 325 . 1 . 1 266 266 LEU HD11 H 1 0.942 . . . . . . . . 266 L QD1 . 28114 1 326 . 1 . 1 266 266 LEU HD12 H 1 0.942 . . . . . . . . 266 L QD1 . 28114 1 327 . 1 . 1 266 266 LEU HD13 H 1 0.942 . . . . . . . . 266 L QD1 . 28114 1 328 . 1 . 1 266 266 LEU HD21 H 1 1.071 . . . . . . . . 266 L QD2 . 28114 1 329 . 1 . 1 266 266 LEU HD22 H 1 1.071 . . . . . . . . 266 L QD2 . 28114 1 330 . 1 . 1 266 266 LEU HD23 H 1 1.071 . . . . . . . . 266 L QD2 . 28114 1 331 . 1 . 1 266 266 LEU CD1 C 13 26.262 . . . . . . . . 266 L CD1 . 28114 1 332 . 1 . 1 266 266 LEU CD2 C 13 23.368 . . . . . . . . 266 L CD2 . 28114 1 333 . 1 . 1 270 270 LEU HD11 H 1 0.944 . . . . . . . . 270 L QD1 . 28114 1 334 . 1 . 1 270 270 LEU HD12 H 1 0.944 . . . . . . . . 270 L QD1 . 28114 1 335 . 1 . 1 270 270 LEU HD13 H 1 0.944 . . . . . . . . 270 L QD1 . 28114 1 336 . 1 . 1 270 270 LEU HD21 H 1 0.937 . . . . . . . . 270 L QD2 . 28114 1 337 . 1 . 1 270 270 LEU HD22 H 1 0.937 . . . . . . . . 270 L QD2 . 28114 1 338 . 1 . 1 270 270 LEU HD23 H 1 0.937 . . . . . . . . 270 L QD2 . 28114 1 339 . 1 . 1 270 270 LEU CD1 C 13 25.807 . . . . . . . . 270 L CD1 . 28114 1 340 . 1 . 1 270 270 LEU CD2 C 13 23.640 . . . . . . . . 270 L CD2 . 28114 1 341 . 1 . 1 272 272 LEU HD11 H 1 0.777 . . . . . . . . 272 L QD1 . 28114 1 342 . 1 . 1 272 272 LEU HD12 H 1 0.777 . . . . . . . . 272 L QD1 . 28114 1 343 . 1 . 1 272 272 LEU HD13 H 1 0.777 . . . . . . . . 272 L QD1 . 28114 1 344 . 1 . 1 272 272 LEU HD21 H 1 0.851 . . . . . . . . 272 L QD2 . 28114 1 345 . 1 . 1 272 272 LEU HD22 H 1 0.851 . . . . . . . . 272 L QD2 . 28114 1 346 . 1 . 1 272 272 LEU HD23 H 1 0.851 . . . . . . . . 272 L QD2 . 28114 1 347 . 1 . 1 272 272 LEU CD1 C 13 24.868 . . . . . . . . 272 L CD1 . 28114 1 348 . 1 . 1 272 272 LEU CD2 C 13 25.142 . . . . . . . . 272 L CD2 . 28114 1 349 . 1 . 1 276 276 LEU HD11 H 1 0.874 . . . . . . . . 276 L QD1 . 28114 1 350 . 1 . 1 276 276 LEU HD12 H 1 0.874 . . . . . . . . 276 L QD1 . 28114 1 351 . 1 . 1 276 276 LEU HD13 H 1 0.874 . . . . . . . . 276 L QD1 . 28114 1 352 . 1 . 1 276 276 LEU HD21 H 1 0.821 . . . . . . . . 276 L QD2 . 28114 1 353 . 1 . 1 276 276 LEU HD22 H 1 0.821 . . . . . . . . 276 L QD2 . 28114 1 354 . 1 . 1 276 276 LEU HD23 H 1 0.821 . . . . . . . . 276 L QD2 . 28114 1 355 . 1 . 1 276 276 LEU CD1 C 13 24.594 . . . . . . . . 276 L CD1 . 28114 1 356 . 1 . 1 276 276 LEU CD2 C 13 23.747 . . . . . . . . 276 L CD2 . 28114 1 stop_ save_