data_27248 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27248 _Entry.Title ; Backbone amide and AILV methyl chemical shift assignments for Beta2-microglobulin, a human class I major histocompatibility molecule light chain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-08 _Entry.Accession_date 2017-09-08 _Entry.Last_release_date 2017-09-11 _Entry.Original_release_date 2017-09-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Nikolaos Sgourakis . G. . . 27248 2 Andrew McShan . C. . . 27248 3 Kannan Natarajan . . . . 27248 4 Vlad Kumirov . K. . . 27248 5 David Margulies . H. . . 27248 6 Santrupti Nerli . . . . 27248 7 Mareike Badstuebner . . . . 27248 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27248 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 27248 '15N chemical shifts' 90 27248 '1H chemical shifts' 195 27248 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 . . 2018-11-02 2017-09-08 update BMRB 'update entry citation' 27248 1 . . 2018-08-16 2017-09-08 original author 'original release' 27248 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27249 'methyl chemical shift assignments for H2-Dd, a murine class I major histocompatibility molecule heavy chain' 27248 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27248 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29988068 _Citation.Full_citation . _Citation.Title ; Peptide exchange on MHC-I by TAPBPR is driven by a negative allostery release cycle ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 8 _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 811 _Citation.Page_last 820 _Citation.Year 2018 _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. . . 27248 1 2 Kannan Natarajan K. . . . 27248 1 3 Vlad Kumirov V. K. . . 27248 1 4 David Flores-Solis D. . . . 27248 1 5 Jiansheng Jiang J. . . . 27248 1 6 Mareike Badstubner M. . . . 27248 1 7 Jugmohit Toor J. S. . . 27248 1 8 Clive Bagshaw C. R. . . 27248 1 9 Evgenii Kovrigin E. L. . . 27248 1 10 David Margulies D. H. . . 27248 1 11 Nikolaos Sgourakis N. G. . . 27248 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27248 _Assembly.ID 1 _Assembly.Name pMHC _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 'Antigen peptide' 3 $P18-I10 A . no native no no . . . 27248 1 2 'Heavy chain' 1 $H2-Dd A . no native no no . . . 27248 1 3 'Light chain' 2 $Beta-2_microglobulin A . yes native no no . . . 27248 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3ECB . . X-ray . . . 27248 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'antigen presentation; cellular immunity' 27248 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_H2-Dd _Entity.Sf_category entity _Entity.Sf_framecode H2-Dd _Entity.Entry_ID 27248 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name H2-Dd _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 ; MSHSLRYFVTAVSRPGFGEP RYMEVGYVDNTEFVRFDSDA ENPRYEPRARWIEQEGPEYW ERETRRAKGNEQSFRVDLRT ALRYYNQSAGGSHTLQWMAG CDVESDGRLLRGYWQFAYDG CDYIALNEDLKTWTAADMAA QITRRKWEQAGAAERDRAYL EGECVEWLRRYLKNGNATLL RTDPPKAHVTHHRRPEGDVT LRCWALGFYPADITLTWQLN GEELTQEMELVETRPAGDGT FQKWASVVVPLGKEQKYTCH VEHEGLPEPLTLRWGKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 277 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'heavy chain' _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 'antigen presentation' 27248 1 'cellular immunity' 27248 1 'class I major histocompatibility complex' 27248 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 . MET . 27248 1 2 . SER . 27248 1 3 . HIS . 27248 1 4 . SER . 27248 1 5 . LEU . 27248 1 6 . ARG . 27248 1 7 . TYR . 27248 1 8 . PHE . 27248 1 9 . VAL . 27248 1 10 . THR . 27248 1 11 . ALA . 27248 1 12 . VAL . 27248 1 13 . SER . 27248 1 14 . ARG . 27248 1 15 . PRO . 27248 1 16 . GLY . 27248 1 17 . PHE . 27248 1 18 . GLY . 27248 1 19 . GLU . 27248 1 20 . PRO . 27248 1 21 . ARG . 27248 1 22 . TYR . 27248 1 23 . MET . 27248 1 24 . GLU . 27248 1 25 . VAL . 27248 1 26 . GLY . 27248 1 27 . TYR . 27248 1 28 . VAL . 27248 1 29 . ASP . 27248 1 30 . ASN . 27248 1 31 . THR . 27248 1 32 . GLU . 27248 1 33 . PHE . 27248 1 34 . VAL . 27248 1 35 . ARG . 27248 1 36 . PHE . 27248 1 37 . ASP . 27248 1 38 . SER . 27248 1 39 . ASP . 27248 1 40 . ALA . 27248 1 41 . GLU . 27248 1 42 . ASN . 27248 1 43 . PRO . 27248 1 44 . ARG . 27248 1 45 . TYR . 27248 1 46 . GLU . 27248 1 47 . PRO . 27248 1 48 . ARG . 27248 1 49 . ALA . 27248 1 50 . ARG . 27248 1 51 . TRP . 27248 1 52 . ILE . 27248 1 53 . GLU . 27248 1 54 . GLN . 27248 1 55 . GLU . 27248 1 56 . GLY . 27248 1 57 . PRO . 27248 1 58 . GLU . 27248 1 59 . TYR . 27248 1 60 . TRP . 27248 1 61 . GLU . 27248 1 62 . ARG . 27248 1 63 . GLU . 27248 1 64 . THR . 27248 1 65 . ARG . 27248 1 66 . ARG . 27248 1 67 . ALA . 27248 1 68 . LYS . 27248 1 69 . GLY . 27248 1 70 . ASN . 27248 1 71 . GLU . 27248 1 72 . GLN . 27248 1 73 . SER . 27248 1 74 . PHE . 27248 1 75 . ARG . 27248 1 76 . VAL . 27248 1 77 . ASP . 27248 1 78 . LEU . 27248 1 79 . ARG . 27248 1 80 . THR . 27248 1 81 . ALA . 27248 1 82 . LEU . 27248 1 83 . ARG . 27248 1 84 . TYR . 27248 1 85 . TYR . 27248 1 86 . ASN . 27248 1 87 . GLN . 27248 1 88 . SER . 27248 1 89 . ALA . 27248 1 90 . GLY . 27248 1 91 . GLY . 27248 1 92 . SER . 27248 1 93 . HIS . 27248 1 94 . THR . 27248 1 95 . LEU . 27248 1 96 . GLN . 27248 1 97 . TRP . 27248 1 98 . MET . 27248 1 99 . ALA . 27248 1 100 . GLY . 27248 1 101 . CYS . 27248 1 102 . ASP . 27248 1 103 . VAL . 27248 1 104 . GLU . 27248 1 105 . SER . 27248 1 106 . ASP . 27248 1 107 . GLY . 27248 1 108 . ARG . 27248 1 109 . LEU . 27248 1 110 . LEU . 27248 1 111 . ARG . 27248 1 112 . GLY . 27248 1 113 . TYR . 27248 1 114 . TRP . 27248 1 115 . GLN . 27248 1 116 . PHE . 27248 1 117 . ALA . 27248 1 118 . TYR . 27248 1 119 . ASP . 27248 1 120 . GLY . 27248 1 121 . CYS . 27248 1 122 . ASP . 27248 1 123 . TYR . 27248 1 124 . ILE . 27248 1 125 . ALA . 27248 1 126 . LEU . 27248 1 127 . ASN . 27248 1 128 . GLU . 27248 1 129 . ASP . 27248 1 130 . LEU . 27248 1 131 . LYS . 27248 1 132 . THR . 27248 1 133 . TRP . 27248 1 134 . THR . 27248 1 135 . ALA . 27248 1 136 . ALA . 27248 1 137 . ASP . 27248 1 138 . MET . 27248 1 139 . ALA . 27248 1 140 . ALA . 27248 1 141 . GLN . 27248 1 142 . ILE . 27248 1 143 . THR . 27248 1 144 . ARG . 27248 1 145 . ARG . 27248 1 146 . LYS . 27248 1 147 . TRP . 27248 1 148 . GLU . 27248 1 149 . GLN . 27248 1 150 . ALA . 27248 1 151 . GLY . 27248 1 152 . ALA . 27248 1 153 . ALA . 27248 1 154 . GLU . 27248 1 155 . ARG . 27248 1 156 . ASP . 27248 1 157 . ARG . 27248 1 158 . ALA . 27248 1 159 . TYR . 27248 1 160 . LEU . 27248 1 161 . GLU . 27248 1 162 . GLY . 27248 1 163 . GLU . 27248 1 164 . CYS . 27248 1 165 . VAL . 27248 1 166 . GLU . 27248 1 167 . TRP . 27248 1 168 . LEU . 27248 1 169 . ARG . 27248 1 170 . ARG . 27248 1 171 . TYR . 27248 1 172 . LEU . 27248 1 173 . LYS . 27248 1 174 . ASN . 27248 1 175 . GLY . 27248 1 176 . ASN . 27248 1 177 . ALA . 27248 1 178 . THR . 27248 1 179 . LEU . 27248 1 180 . LEU . 27248 1 181 . ARG . 27248 1 182 . THR . 27248 1 183 . ASP . 27248 1 184 . PRO . 27248 1 185 . PRO . 27248 1 186 . LYS . 27248 1 187 . ALA . 27248 1 188 . HIS . 27248 1 189 . VAL . 27248 1 190 . THR . 27248 1 191 . HIS . 27248 1 192 . HIS . 27248 1 193 . ARG . 27248 1 194 . ARG . 27248 1 195 . PRO . 27248 1 196 . GLU . 27248 1 197 . GLY . 27248 1 198 . ASP . 27248 1 199 . VAL . 27248 1 200 . THR . 27248 1 201 . LEU . 27248 1 202 . ARG . 27248 1 203 . CYS . 27248 1 204 . TRP . 27248 1 205 . ALA . 27248 1 206 . LEU . 27248 1 207 . GLY . 27248 1 208 . PHE . 27248 1 209 . TYR . 27248 1 210 . PRO . 27248 1 211 . ALA . 27248 1 212 . ASP . 27248 1 213 . ILE . 27248 1 214 . THR . 27248 1 215 . LEU . 27248 1 216 . THR . 27248 1 217 . TRP . 27248 1 218 . GLN . 27248 1 219 . LEU . 27248 1 220 . ASN . 27248 1 221 . GLY . 27248 1 222 . GLU . 27248 1 223 . GLU . 27248 1 224 . LEU . 27248 1 225 . THR . 27248 1 226 . GLN . 27248 1 227 . GLU . 27248 1 228 . MET . 27248 1 229 . GLU . 27248 1 230 . LEU . 27248 1 231 . VAL . 27248 1 232 . GLU . 27248 1 233 . THR . 27248 1 234 . ARG . 27248 1 235 . PRO . 27248 1 236 . ALA . 27248 1 237 . GLY . 27248 1 238 . ASP . 27248 1 239 . GLY . 27248 1 240 . THR . 27248 1 241 . PHE . 27248 1 242 . GLN . 27248 1 243 . LYS . 27248 1 244 . TRP . 27248 1 245 . ALA . 27248 1 246 . SER . 27248 1 247 . VAL . 27248 1 248 . VAL . 27248 1 249 . VAL . 27248 1 250 . PRO . 27248 1 251 . LEU . 27248 1 252 . GLY . 27248 1 253 . LYS . 27248 1 254 . GLU . 27248 1 255 . GLN . 27248 1 256 . LYS . 27248 1 257 . TYR . 27248 1 258 . THR . 27248 1 259 . CYS . 27248 1 260 . HIS . 27248 1 261 . VAL . 27248 1 262 . GLU . 27248 1 263 . HIS . 27248 1 264 . GLU . 27248 1 265 . GLY . 27248 1 266 . LEU . 27248 1 267 . PRO . 27248 1 268 . GLU . 27248 1 269 . PRO . 27248 1 270 . LEU . 27248 1 271 . THR . 27248 1 272 . LEU . 27248 1 273 . ARG . 27248 1 274 . TRP . 27248 1 275 . GLY . 27248 1 276 . LYS . 27248 1 277 . GLU . 27248 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27248 1 . SER 2 2 27248 1 . HIS 3 3 27248 1 . SER 4 4 27248 1 . LEU 5 5 27248 1 . ARG 6 6 27248 1 . TYR 7 7 27248 1 . PHE 8 8 27248 1 . VAL 9 9 27248 1 . THR 10 10 27248 1 . ALA 11 11 27248 1 . VAL 12 12 27248 1 . SER 13 13 27248 1 . ARG 14 14 27248 1 . PRO 15 15 27248 1 . GLY 16 16 27248 1 . PHE 17 17 27248 1 . GLY 18 18 27248 1 . GLU 19 19 27248 1 . PRO 20 20 27248 1 . ARG 21 21 27248 1 . TYR 22 22 27248 1 . MET 23 23 27248 1 . GLU 24 24 27248 1 . VAL 25 25 27248 1 . GLY 26 26 27248 1 . TYR 27 27 27248 1 . VAL 28 28 27248 1 . ASP 29 29 27248 1 . ASN 30 30 27248 1 . THR 31 31 27248 1 . GLU 32 32 27248 1 . PHE 33 33 27248 1 . VAL 34 34 27248 1 . ARG 35 35 27248 1 . PHE 36 36 27248 1 . ASP 37 37 27248 1 . SER 38 38 27248 1 . ASP 39 39 27248 1 . ALA 40 40 27248 1 . GLU 41 41 27248 1 . ASN 42 42 27248 1 . PRO 43 43 27248 1 . ARG 44 44 27248 1 . TYR 45 45 27248 1 . GLU 46 46 27248 1 . PRO 47 47 27248 1 . ARG 48 48 27248 1 . ALA 49 49 27248 1 . ARG 50 50 27248 1 . TRP 51 51 27248 1 . ILE 52 52 27248 1 . GLU 53 53 27248 1 . GLN 54 54 27248 1 . GLU 55 55 27248 1 . GLY 56 56 27248 1 . PRO 57 57 27248 1 . GLU 58 58 27248 1 . TYR 59 59 27248 1 . TRP 60 60 27248 1 . GLU 61 61 27248 1 . ARG 62 62 27248 1 . GLU 63 63 27248 1 . THR 64 64 27248 1 . ARG 65 65 27248 1 . ARG 66 66 27248 1 . ALA 67 67 27248 1 . LYS 68 68 27248 1 . GLY 69 69 27248 1 . ASN 70 70 27248 1 . GLU 71 71 27248 1 . GLN 72 72 27248 1 . SER 73 73 27248 1 . PHE 74 74 27248 1 . ARG 75 75 27248 1 . VAL 76 76 27248 1 . ASP 77 77 27248 1 . LEU 78 78 27248 1 . ARG 79 79 27248 1 . THR 80 80 27248 1 . ALA 81 81 27248 1 . LEU 82 82 27248 1 . ARG 83 83 27248 1 . TYR 84 84 27248 1 . TYR 85 85 27248 1 . ASN 86 86 27248 1 . GLN 87 87 27248 1 . SER 88 88 27248 1 . ALA 89 89 27248 1 . GLY 90 90 27248 1 . GLY 91 91 27248 1 . SER 92 92 27248 1 . HIS 93 93 27248 1 . THR 94 94 27248 1 . LEU 95 95 27248 1 . GLN 96 96 27248 1 . TRP 97 97 27248 1 . MET 98 98 27248 1 . ALA 99 99 27248 1 . GLY 100 100 27248 1 . CYS 101 101 27248 1 . ASP 102 102 27248 1 . VAL 103 103 27248 1 . GLU 104 104 27248 1 . SER 105 105 27248 1 . ASP 106 106 27248 1 . GLY 107 107 27248 1 . ARG 108 108 27248 1 . LEU 109 109 27248 1 . LEU 110 110 27248 1 . ARG 111 111 27248 1 . GLY 112 112 27248 1 . TYR 113 113 27248 1 . TRP 114 114 27248 1 . GLN 115 115 27248 1 . PHE 116 116 27248 1 . ALA 117 117 27248 1 . TYR 118 118 27248 1 . ASP 119 119 27248 1 . GLY 120 120 27248 1 . CYS 121 121 27248 1 . ASP 122 122 27248 1 . TYR 123 123 27248 1 . ILE 124 124 27248 1 . ALA 125 125 27248 1 . LEU 126 126 27248 1 . ASN 127 127 27248 1 . GLU 128 128 27248 1 . ASP 129 129 27248 1 . LEU 130 130 27248 1 . LYS 131 131 27248 1 . THR 132 132 27248 1 . TRP 133 133 27248 1 . THR 134 134 27248 1 . ALA 135 135 27248 1 . ALA 136 136 27248 1 . ASP 137 137 27248 1 . MET 138 138 27248 1 . ALA 139 139 27248 1 . ALA 140 140 27248 1 . GLN 141 141 27248 1 . ILE 142 142 27248 1 . THR 143 143 27248 1 . ARG 144 144 27248 1 . ARG 145 145 27248 1 . LYS 146 146 27248 1 . TRP 147 147 27248 1 . GLU 148 148 27248 1 . GLN 149 149 27248 1 . ALA 150 150 27248 1 . GLY 151 151 27248 1 . ALA 152 152 27248 1 . ALA 153 153 27248 1 . GLU 154 154 27248 1 . ARG 155 155 27248 1 . ASP 156 156 27248 1 . ARG 157 157 27248 1 . ALA 158 158 27248 1 . TYR 159 159 27248 1 . LEU 160 160 27248 1 . GLU 161 161 27248 1 . GLY 162 162 27248 1 . GLU 163 163 27248 1 . CYS 164 164 27248 1 . VAL 165 165 27248 1 . GLU 166 166 27248 1 . TRP 167 167 27248 1 . LEU 168 168 27248 1 . ARG 169 169 27248 1 . ARG 170 170 27248 1 . TYR 171 171 27248 1 . LEU 172 172 27248 1 . LYS 173 173 27248 1 . ASN 174 174 27248 1 . GLY 175 175 27248 1 . ASN 176 176 27248 1 . ALA 177 177 27248 1 . THR 178 178 27248 1 . LEU 179 179 27248 1 . LEU 180 180 27248 1 . ARG 181 181 27248 1 . THR 182 182 27248 1 . ASP 183 183 27248 1 . PRO 184 184 27248 1 . PRO 185 185 27248 1 . LYS 186 186 27248 1 . ALA 187 187 27248 1 . HIS 188 188 27248 1 . VAL 189 189 27248 1 . THR 190 190 27248 1 . HIS 191 191 27248 1 . HIS 192 192 27248 1 . ARG 193 193 27248 1 . ARG 194 194 27248 1 . PRO 195 195 27248 1 . GLU 196 196 27248 1 . GLY 197 197 27248 1 . ASP 198 198 27248 1 . VAL 199 199 27248 1 . THR 200 200 27248 1 . LEU 201 201 27248 1 . ARG 202 202 27248 1 . CYS 203 203 27248 1 . TRP 204 204 27248 1 . ALA 205 205 27248 1 . LEU 206 206 27248 1 . GLY 207 207 27248 1 . PHE 208 208 27248 1 . TYR 209 209 27248 1 . PRO 210 210 27248 1 . ALA 211 211 27248 1 . ASP 212 212 27248 1 . ILE 213 213 27248 1 . THR 214 214 27248 1 . LEU 215 215 27248 1 . THR 216 216 27248 1 . TRP 217 217 27248 1 . GLN 218 218 27248 1 . LEU 219 219 27248 1 . ASN 220 220 27248 1 . GLY 221 221 27248 1 . GLU 222 222 27248 1 . GLU 223 223 27248 1 . LEU 224 224 27248 1 . THR 225 225 27248 1 . GLN 226 226 27248 1 . GLU 227 227 27248 1 . MET 228 228 27248 1 . GLU 229 229 27248 1 . LEU 230 230 27248 1 . VAL 231 231 27248 1 . GLU 232 232 27248 1 . THR 233 233 27248 1 . ARG 234 234 27248 1 . PRO 235 235 27248 1 . ALA 236 236 27248 1 . GLY 237 237 27248 1 . ASP 238 238 27248 1 . GLY 239 239 27248 1 . THR 240 240 27248 1 . PHE 241 241 27248 1 . GLN 242 242 27248 1 . LYS 243 243 27248 1 . TRP 244 244 27248 1 . ALA 245 245 27248 1 . SER 246 246 27248 1 . VAL 247 247 27248 1 . VAL 248 248 27248 1 . VAL 249 249 27248 1 . PRO 250 250 27248 1 . LEU 251 251 27248 1 . GLY 252 252 27248 1 . LYS 253 253 27248 1 . GLU 254 254 27248 1 . GLN 255 255 27248 1 . LYS 256 256 27248 1 . TYR 257 257 27248 1 . THR 258 258 27248 1 . CYS 259 259 27248 1 . HIS 260 260 27248 1 . VAL 261 261 27248 1 . GLU 262 262 27248 1 . HIS 263 263 27248 1 . GLU 264 264 27248 1 . GLY 265 265 27248 1 . LEU 266 266 27248 1 . PRO 267 267 27248 1 . GLU 268 268 27248 1 . PRO 269 269 27248 1 . LEU 270 270 27248 1 . THR 271 271 27248 1 . LEU 272 272 27248 1 . ARG 273 273 27248 1 . TRP 274 274 27248 1 . GLY 275 275 27248 1 . LYS 276 276 27248 1 . GLU 277 277 27248 1 stop_ save_ save_Beta-2_microglobulin _Entity.Sf_category entity _Entity.Sf_framecode Beta-2_microglobulin _Entity.Entry_ID 27248 _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 'light chain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 27248 2 2 2 ILE . 27248 2 3 3 GLN . 27248 2 4 4 ARG . 27248 2 5 5 THR . 27248 2 6 6 PRO . 27248 2 7 7 LYS . 27248 2 8 8 ILE . 27248 2 9 9 GLN . 27248 2 10 10 VAL . 27248 2 11 11 TYR . 27248 2 12 12 SER . 27248 2 13 13 ARG . 27248 2 14 14 HIS . 27248 2 15 15 PRO . 27248 2 16 16 ALA . 27248 2 17 17 GLU . 27248 2 18 18 ASN . 27248 2 19 19 GLY . 27248 2 20 20 LYS . 27248 2 21 21 SER . 27248 2 22 22 ASN . 27248 2 23 23 PHE . 27248 2 24 24 LEU . 27248 2 25 25 ASN . 27248 2 26 26 CYS . 27248 2 27 27 TYR . 27248 2 28 28 VAL . 27248 2 29 29 SER . 27248 2 30 30 GLY . 27248 2 31 31 PHE . 27248 2 32 32 HIS . 27248 2 33 33 PRO . 27248 2 34 34 SER . 27248 2 35 35 ASP . 27248 2 36 36 ILE . 27248 2 37 37 GLU . 27248 2 38 38 VAL . 27248 2 39 39 ASP . 27248 2 40 40 LEU . 27248 2 41 41 LEU . 27248 2 42 42 LYS . 27248 2 43 43 ASN . 27248 2 44 44 GLY . 27248 2 45 45 GLU . 27248 2 46 46 ARG . 27248 2 47 47 ILE . 27248 2 48 48 GLU . 27248 2 49 49 LYS . 27248 2 50 50 VAL . 27248 2 51 51 GLU . 27248 2 52 52 HIS . 27248 2 53 53 SER . 27248 2 54 54 ASP . 27248 2 55 55 LEU . 27248 2 56 56 SER . 27248 2 57 57 PHE . 27248 2 58 58 SER . 27248 2 59 59 LYS . 27248 2 60 60 ASP . 27248 2 61 61 TRP . 27248 2 62 62 SER . 27248 2 63 63 PHE . 27248 2 64 64 TYR . 27248 2 65 65 LEU . 27248 2 66 66 LEU . 27248 2 67 67 TYR . 27248 2 68 68 TYR . 27248 2 69 69 THR . 27248 2 70 70 GLU . 27248 2 71 71 PHE . 27248 2 72 72 THR . 27248 2 73 73 PRO . 27248 2 74 74 THR . 27248 2 75 75 GLU . 27248 2 76 76 LYS . 27248 2 77 77 ASP . 27248 2 78 78 GLU . 27248 2 79 79 TYR . 27248 2 80 80 ALA . 27248 2 81 81 CYS . 27248 2 82 82 ARG . 27248 2 83 83 VAL . 27248 2 84 84 ASN . 27248 2 85 85 HIS . 27248 2 86 86 VAL . 27248 2 87 87 THR . 27248 2 88 88 LEU . 27248 2 89 89 SER . 27248 2 90 90 GLN . 27248 2 91 91 PRO . 27248 2 92 92 LYS . 27248 2 93 93 ILE . 27248 2 94 94 VAL . 27248 2 95 95 LYS . 27248 2 96 96 TRP . 27248 2 97 97 ASP . 27248 2 98 98 ARG . 27248 2 99 99 ASP . 27248 2 100 100 MET . 27248 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 27248 2 . ILE 2 2 27248 2 . GLN 3 3 27248 2 . ARG 4 4 27248 2 . THR 5 5 27248 2 . PRO 6 6 27248 2 . LYS 7 7 27248 2 . ILE 8 8 27248 2 . GLN 9 9 27248 2 . VAL 10 10 27248 2 . TYR 11 11 27248 2 . SER 12 12 27248 2 . ARG 13 13 27248 2 . HIS 14 14 27248 2 . PRO 15 15 27248 2 . ALA 16 16 27248 2 . GLU 17 17 27248 2 . ASN 18 18 27248 2 . GLY 19 19 27248 2 . LYS 20 20 27248 2 . SER 21 21 27248 2 . ASN 22 22 27248 2 . PHE 23 23 27248 2 . LEU 24 24 27248 2 . ASN 25 25 27248 2 . CYS 26 26 27248 2 . TYR 27 27 27248 2 . VAL 28 28 27248 2 . SER 29 29 27248 2 . GLY 30 30 27248 2 . PHE 31 31 27248 2 . HIS 32 32 27248 2 . PRO 33 33 27248 2 . SER 34 34 27248 2 . ASP 35 35 27248 2 . ILE 36 36 27248 2 . GLU 37 37 27248 2 . VAL 38 38 27248 2 . ASP 39 39 27248 2 . LEU 40 40 27248 2 . LEU 41 41 27248 2 . LYS 42 42 27248 2 . ASN 43 43 27248 2 . GLY 44 44 27248 2 . GLU 45 45 27248 2 . ARG 46 46 27248 2 . ILE 47 47 27248 2 . GLU 48 48 27248 2 . LYS 49 49 27248 2 . VAL 50 50 27248 2 . GLU 51 51 27248 2 . HIS 52 52 27248 2 . SER 53 53 27248 2 . ASP 54 54 27248 2 . LEU 55 55 27248 2 . SER 56 56 27248 2 . PHE 57 57 27248 2 . SER 58 58 27248 2 . LYS 59 59 27248 2 . ASP 60 60 27248 2 . TRP 61 61 27248 2 . SER 62 62 27248 2 . PHE 63 63 27248 2 . TYR 64 64 27248 2 . LEU 65 65 27248 2 . LEU 66 66 27248 2 . TYR 67 67 27248 2 . TYR 68 68 27248 2 . THR 69 69 27248 2 . GLU 70 70 27248 2 . PHE 71 71 27248 2 . THR 72 72 27248 2 . PRO 73 73 27248 2 . THR 74 74 27248 2 . GLU 75 75 27248 2 . LYS 76 76 27248 2 . ASP 77 77 27248 2 . GLU 78 78 27248 2 . TYR 79 79 27248 2 . ALA 80 80 27248 2 . CYS 81 81 27248 2 . ARG 82 82 27248 2 . VAL 83 83 27248 2 . ASN 84 84 27248 2 . HIS 85 85 27248 2 . VAL 86 86 27248 2 . THR 87 87 27248 2 . LEU 88 88 27248 2 . SER 89 89 27248 2 . GLN 90 90 27248 2 . PRO 91 91 27248 2 . LYS 92 92 27248 2 . ILE 93 93 27248 2 . VAL 94 94 27248 2 . LYS 95 95 27248 2 . TRP 96 96 27248 2 . ASP 97 97 27248 2 . ARG 98 98 27248 2 . ASP 99 99 27248 2 . MET 100 100 27248 2 stop_ save_ save_P18-I10 _Entity.Sf_category entity _Entity.Sf_framecode P18-I10 _Entity.Entry_ID 27248 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name P18-I10 _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 ; RGPGRAFVTI ; _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_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 . ARG . 27248 3 2 . GLY . 27248 3 3 . PRO . 27248 3 4 . GLY . 27248 3 5 . ARG . 27248 3 6 . ALA . 27248 3 7 . PHE . 27248 3 8 . VAL . 27248 3 9 . THR . 27248 3 10 . ILE . 27248 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 . ARG 1 1 27248 3 . GLY 2 2 27248 3 . PRO 3 3 27248 3 . GLY 4 4 27248 3 . ARG 5 5 27248 3 . ALA 6 6 27248 3 . PHE 7 7 27248 3 . VAL 8 8 27248 3 . THR 9 9 27248 3 . ILE 10 10 27248 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 27248 _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 3 $P18-I10 . 11676 organism . HIV-1 HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 27248 1 2 1 $H2-Dd . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 27248 1 3 2 $Beta-2_microglobulin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27248 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 27248 _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 3 $P18-I10 . 'chemical synthesis' . . . . . . . . . . . . . . . . 27248 1 2 1 $H2-Dd . 'recombinant technology' . . . . . . . . . . . . . . . . 27248 1 3 2 $Beta-2_microglobulin . 'recombinant technology' . . . . . . . . . . . . . . . . 27248 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_triple_labeled_pMHC-I _Sample.Sf_category sample _Sample.Sf_framecode triple_labeled_pMHC-I _Sample.Entry_ID 27248 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; labeled at the light chain light chain and peptide are natural abundance ; _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 H2-Dd 'natural abundance' . . 1 $H2-Dd . . 1 . . mM . . . . 27248 1 2 'Beta-2 microglobulin' '[U-100% 13C; U-100% 15N]' . . 2 $Beta-2_microglobulin . . 1 . . mM . . . . 27248 1 3 P18-I10 'natural abundance' . . 3 $P18-I10 . . 1 . . mM . . . . 27248 1 stop_ save_ save_AILV_methyl_pMHC-I _Sample.Sf_category sample _Sample.Sf_framecode AILV_methyl_pMHC-I _Sample.Entry_ID 27248 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Specifically labeled at Ala, Ile, Leu and Val methyls' _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 H2-Dd 'natural abundance' . . 1 $H2-Dd . . 1 . . mM . . . . 27248 2 2 'Beta-2 microglobulin' '[U-15N; U-2H; U-13C; AILV]' . . 2 $Beta-2_microglobulin . . 1 . . mM . . . . 27248 2 3 P18-I10 'natural abundance' . . 3 $P18-I10 . . 1 . . mM . . . . 27248 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 27248 _Sample_condition_list.ID 1 _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' 100 . mM 27248 1 pH 7.2 . pH 27248 1 pressure 1 . atm 27248 1 temperature 298 . K 27248 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27248 _Software.ID 1 _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 . . 27248 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27248 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27248 _Software.ID 2 _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' . . 27248 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27248 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600_MHz _NMR_spectrometer.Entry_ID 27248 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_800_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800_MHz _NMR_spectrometer.Entry_ID 27248 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 27248 _NMR_spectrometer_list.ID 1 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 1 600_MHz Bruker Avance . 600 600_MHz . . 27248 1 2 800_MHz Bruker Avance . 800 800_MHz . . 27248 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 27248 _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-15N TROSY-HSQC' no . . . . . . . . . . 2 $AILV_methyl_pMHC-I isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27248 1 2 '2D 1H-13C SOFAST HMQC' no . . . . . . . . . . 2 $AILV_methyl_pMHC-I isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27248 1 3 '3D HNCO' no . . . . . . . . . . 1 $triple_labeled_pMHC-I isotropic . . 1 $sample_conditions_1 . . . 1 $600_MHz . . . . . . . . . . . . . . . . 27248 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $AILV_methyl_pMHC-I isotropic . . 1 $sample_conditions_1 . . . 1 $600_MHz . . . . . . . . . . . . . . . . 27248 1 5 '3D HN(CA)CB' no . . . . . . . . . . 1 $triple_labeled_pMHC-I isotropic . . 1 $sample_conditions_1 . . . 1 $600_MHz . . . . . . . . . . . . . . . . 27248 1 6 '3D Hm-CmHm SOFAST NOESY HMQC' no . . . . . . . . . . 2 $AILV_methyl_pMHC-I isotropic . . 1 $sample_conditions_1 . . . 1 $600_MHz . . . . . . . . . . . . . . . . 27248 1 7 '3D Cm-CmHm SOFAST HMQC NOESY HMQC' no . . . . . . . . . . 2 $AILV_methyl_pMHC-I isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27248 1 8 '3D Hn-CmHm SOFAST NOESY HMQC' no . . . . . . . . . . 2 $AILV_methyl_pMHC-I isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27248 1 9 '3D Cm-NHn SOFAST HMQC NOESY HMQC' no . . . . . . . . . . 2 $AILV_methyl_pMHC-I isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27248 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 27248 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27248 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27248 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27248 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 27248 _Assigned_chem_shift_list.ID 1 _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-15N TROSY-HSQC' . . . 27248 1 2 '2D 1H-13C SOFAST HMQC' . . . 27248 1 3 '3D HNCO' . . . 27248 1 4 '3D 1H-15N NOESY' . . . 27248 1 5 '3D HN(CA)CB' . . . 27248 1 6 '3D Hm-CmHm SOFAST NOESY HMQC' . . . 27248 1 7 '3D Cm-CmHm SOFAST HMQC NOESY HMQC' . . . 27248 1 8 '3D Hn-CmHm SOFAST NOESY HMQC' . . . 27248 1 9 '3D Cm-NHn SOFAST HMQC NOESY HMQC' . . . 27248 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 27248 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 2 2 2 ILE HD11 H 1 0.796 . . . . . . . . 2 I QD1 . 27248 1 2 . 1 2 2 2 ILE HD12 H 1 0.796 . . . . . . . . 2 I QD1 . 27248 1 3 . 1 2 2 2 ILE HD13 H 1 0.796 . . . . . . . . 2 I QD1 . 27248 1 4 . 1 2 2 2 ILE C C 13 173.291 . . . . . . . . 2 I C . 27248 1 5 . 1 2 2 2 ILE CB C 13 39.844 . . . . . . . . 2 I CB . 27248 1 6 . 1 2 2 2 ILE CD1 C 13 13.447 . . . . . . . . 2 I CD1 . 27248 1 7 . 1 2 3 3 GLN H H 1 8.036 . . . . . . . . 3 Q HN . 27248 1 8 . 1 2 3 3 GLN C C 13 175.519 . . . . . . . . 3 Q C . 27248 1 9 . 1 2 3 3 GLN CB C 13 30.144 . . . . . . . . 3 Q CB . 27248 1 10 . 1 2 3 3 GLN N N 15 121.140 . . . . . . . . 3 Q N . 27248 1 11 . 1 2 4 4 ARG H H 1 9.626 . . . . . . . . 4 R HN . 27248 1 12 . 1 2 4 4 ARG C C 13 175.170 . . . . . . . . 4 R C . 27248 1 13 . 1 2 4 4 ARG CB C 13 33.109 . . . . . . . . 4 R CB . 27248 1 14 . 1 2 4 4 ARG N N 15 123.008 . . . . . . . . 4 R N . 27248 1 15 . 1 2 5 5 THR H H 1 8.484 . . . . . . . . 5 T HN . 27248 1 16 . 1 2 5 5 THR C C 13 172.376 . . . . . . . . 5 T C . 27248 1 17 . 1 2 5 5 THR CB C 13 70.835 . . . . . . . . 5 T CB . 27248 1 18 . 1 2 5 5 THR N N 15 121.331 . . . . . . . . 5 T N . 27248 1 19 . 1 2 6 6 PRO C C 13 176.276 . . . . . . . . 6 P C . 27248 1 20 . 1 2 6 6 PRO CB C 13 30.728 . . . . . . . . 6 P CB . 27248 1 21 . 1 2 7 7 LYS H H 1 9.281 . . . . . . . . 7 K HN . 27248 1 22 . 1 2 7 7 LYS C C 13 176.501 . . . . . . . . 7 K C . 27248 1 23 . 1 2 7 7 LYS CB C 13 31.509 . . . . . . . . 7 K CB . 27248 1 24 . 1 2 7 7 LYS N N 15 124.663 . . . . . . . . 7 K N . 27248 1 25 . 1 2 8 8 ILE H H 1 8.403 . . . . . . . . 8 I HN . 27248 1 26 . 1 2 8 8 ILE HD11 H 1 0.693 . . . . . . . . 8 I QD1 . 27248 1 27 . 1 2 8 8 ILE HD12 H 1 0.693 . . . . . . . . 8 I QD1 . 27248 1 28 . 1 2 8 8 ILE HD13 H 1 0.693 . . . . . . . . 8 I QD1 . 27248 1 29 . 1 2 8 8 ILE C C 13 175.682 . . . . . . . . 8 I C . 27248 1 30 . 1 2 8 8 ILE CB C 13 41.443 . . . . . . . . 8 I CB . 27248 1 31 . 1 2 8 8 ILE CD1 C 13 15.011 . . . . . . . . 8 I CD1 . 27248 1 32 . 1 2 8 8 ILE N N 15 123.934 . . . . . . . . 8 I N . 27248 1 33 . 1 2 9 9 GLN H H 1 8.845 . . . . . . . . 9 Q HN . 27248 1 34 . 1 2 9 9 GLN C C 13 173.631 . . . . . . . . 9 Q C . 27248 1 35 . 1 2 9 9 GLN CB C 13 34.518 . . . . . . . . 9 Q CB . 27248 1 36 . 1 2 9 9 GLN N N 15 124.381 . . . . . . . . 9 Q N . 27248 1 37 . 1 2 10 10 VAL H H 1 9.370 . . . . . . . . 10 V HN . 27248 1 38 . 1 2 10 10 VAL HG11 H 1 0.997 . . . . . . . . 10 V QG1 . 27248 1 39 . 1 2 10 10 VAL HG12 H 1 0.997 . . . . . . . . 10 V QG1 . 27248 1 40 . 1 2 10 10 VAL HG13 H 1 0.997 . . . . . . . . 10 V QG1 . 27248 1 41 . 1 2 10 10 VAL HG21 H 1 1.017 . . . . . . . . 10 V QG2 . 27248 1 42 . 1 2 10 10 VAL HG22 H 1 1.017 . . . . . . . . 10 V QG2 . 27248 1 43 . 1 2 10 10 VAL HG23 H 1 1.017 . . . . . . . . 10 V QG2 . 27248 1 44 . 1 2 10 10 VAL C C 13 174.859 . . . . . . . . 10 V C . 27248 1 45 . 1 2 10 10 VAL CB C 13 33.712 . . . . . . . . 10 V CB . 27248 1 46 . 1 2 10 10 VAL CG1 C 13 20.622 . . . . . . . . 10 V CG1 . 27248 1 47 . 1 2 10 10 VAL CG2 C 13 24.015 . . . . . . . . 10 V CG2 . 27248 1 48 . 1 2 10 10 VAL N N 15 124.508 . . . . . . . . 10 V N . 27248 1 49 . 1 2 11 11 TYR H H 1 8.344 . . . . . . . . 11 Y HN . 27248 1 50 . 1 2 11 11 TYR C C 13 173.911 . . . . . . . . 11 Y C . 27248 1 51 . 1 2 11 11 TYR CB C 13 38.074 . . . . . . . . 11 Y CB . 27248 1 52 . 1 2 11 11 TYR N N 15 122.188 . . . . . . . . 11 Y N . 27248 1 53 . 1 2 12 12 SER H H 1 9.133 . . . . . . . . 12 S HN . 27248 1 54 . 1 2 12 12 SER C C 13 175.303 . . . . . . . . 12 S C . 27248 1 55 . 1 2 12 12 SER CB C 13 64.957 . . . . . . . . 12 S CB . 27248 1 56 . 1 2 12 12 SER N N 15 116.096 . . . . . . . . 12 S N . 27248 1 57 . 1 2 13 13 ARG H H 1 8.707 . . . . . . . . 13 R HN . 27248 1 58 . 1 2 13 13 ARG C C 13 175.071 . . . . . . . . 13 R C . 27248 1 59 . 1 2 13 13 ARG CB C 13 30.911 . . . . . . . . 13 R CB . 27248 1 60 . 1 2 13 13 ARG N N 15 122.532 . . . . . . . . 13 R N . 27248 1 61 . 1 2 14 14 HIS H H 1 8.319 . . . . . . . . 14 H HN . 27248 1 62 . 1 2 14 14 HIS C C 13 174.422 . . . . . . . . 14 H C . 27248 1 63 . 1 2 14 14 HIS CB C 13 30.457 . . . . . . . . 14 H CB . 27248 1 64 . 1 2 14 14 HIS N N 15 116.356 . . . . . . . . 14 H N . 27248 1 65 . 1 2 15 15 PRO C C 13 177.072 . . . . . . . . 15 P C . 27248 1 66 . 1 2 15 15 PRO CB C 13 29.990 . . . . . . . . 15 P CB . 27248 1 67 . 1 2 16 16 ALA H H 1 8.919 . . . . . . . . 16 A HN . 27248 1 68 . 1 2 16 16 ALA HB1 H 1 1.694 . . . . . . . . 16 A QB . 27248 1 69 . 1 2 16 16 ALA HB2 H 1 1.694 . . . . . . . . 16 A QB . 27248 1 70 . 1 2 16 16 ALA HB3 H 1 1.694 . . . . . . . . 16 A QB . 27248 1 71 . 1 2 16 16 ALA C C 13 176.902 . . . . . . . . 16 A C . 27248 1 72 . 1 2 16 16 ALA CB C 13 19.136 . . . . . . . . 16 A CB . 27248 1 73 . 1 2 16 16 ALA N N 15 127.395 . . . . . . . . 16 A N . 27248 1 74 . 1 2 17 17 GLU H H 1 8.906 . . . . . . . . 17 E HN . 27248 1 75 . 1 2 17 17 GLU C C 13 175.112 . . . . . . . . 17 E C . 27248 1 76 . 1 2 17 17 GLU CB C 13 31.553 . . . . . . . . 17 E CB . 27248 1 77 . 1 2 17 17 GLU N N 15 125.110 . . . . . . . . 17 E N . 27248 1 78 . 1 2 18 18 ASN H H 1 8.808 . . . . . . . . 18 N HN . 27248 1 79 . 1 2 18 18 ASN C C 13 177.647 . . . . . . . . 18 N C . 27248 1 80 . 1 2 18 18 ASN CB C 13 36.227 . . . . . . . . 18 N CB . 27248 1 81 . 1 2 18 18 ASN N N 15 123.666 . . . . . . . . 18 N N . 27248 1 82 . 1 2 19 19 GLY H H 1 8.847 . . . . . . . . 19 G HN . 27248 1 83 . 1 2 19 19 GLY C C 13 173.391 . . . . . . . . 19 G C . 27248 1 84 . 1 2 19 19 GLY CA C 13 45.014 . . . . . . . . 19 G CA . 27248 1 85 . 1 2 19 19 GLY N N 15 109.490 . . . . . . . . 19 G N . 27248 1 86 . 1 2 20 20 LYS H H 1 7.918 . . . . . . . . 20 K HN . 27248 1 87 . 1 2 20 20 LYS C C 13 175.296 . . . . . . . . 20 K C . 27248 1 88 . 1 2 20 20 LYS CB C 13 32.446 . . . . . . . . 20 K CB . 27248 1 89 . 1 2 20 20 LYS N N 15 122.101 . . . . . . . . 20 K N . 27248 1 90 . 1 2 21 21 SER H H 1 8.322 . . . . . . . . 21 S HN . 27248 1 91 . 1 2 21 21 SER C C 13 173.391 . . . . . . . . 21 S C . 27248 1 92 . 1 2 21 21 SER CB C 13 62.468 . . . . . . . . 21 S CB . 27248 1 93 . 1 2 21 21 SER N N 15 120.356 . . . . . . . . 21 S N . 27248 1 94 . 1 2 22 22 ASN H H 1 8.856 . . . . . . . . 22 N HN . 27248 1 95 . 1 2 22 22 ASN C C 13 173.849 . . . . . . . . 22 N C . 27248 1 96 . 1 2 22 22 ASN CB C 13 41.612 . . . . . . . . 22 N CB . 27248 1 97 . 1 2 22 22 ASN N N 15 127.603 . . . . . . . . 22 N N . 27248 1 98 . 1 2 23 23 PHE H H 1 10.288 . . . . . . . . 23 F HN . 27248 1 99 . 1 2 23 23 PHE C C 13 173.530 . . . . . . . . 23 F C . 27248 1 100 . 1 2 23 23 PHE CB C 13 42.844 . . . . . . . . 23 F CB . 27248 1 101 . 1 2 23 23 PHE N N 15 120.118 . . . . . . . . 23 F N . 27248 1 102 . 1 2 24 24 LEU H H 1 9.010 . . . . . . . . 24 L HN . 27248 1 103 . 1 2 24 24 LEU HD11 H 1 -0.016 . . . . . . . . 24 L QD1 . 27248 1 104 . 1 2 24 24 LEU HD12 H 1 -0.016 . . . . . . . . 24 L QD1 . 27248 1 105 . 1 2 24 24 LEU HD13 H 1 -0.016 . . . . . . . . 24 L QD1 . 27248 1 106 . 1 2 24 24 LEU HD21 H 1 -0.663 . . . . . . . . 24 L QD2 . 27248 1 107 . 1 2 24 24 LEU HD22 H 1 -0.663 . . . . . . . . 24 L QD2 . 27248 1 108 . 1 2 24 24 LEU HD23 H 1 -0.663 . . . . . . . . 24 L QD2 . 27248 1 109 . 1 2 24 24 LEU C C 13 173.175 . . . . . . . . 24 L C . 27248 1 110 . 1 2 24 24 LEU CB C 13 40.497 . . . . . . . . 24 L CB . 27248 1 111 . 1 2 24 24 LEU CD1 C 13 26.147 . . . . . . . . 24 L CD1 . 27248 1 112 . 1 2 24 24 LEU CD2 C 13 20.488 . . . . . . . . 24 L CD2 . 27248 1 113 . 1 2 24 24 LEU N N 15 127.783 . . . . . . . . 24 L N . 27248 1 114 . 1 2 25 25 ASN H H 1 8.217 . . . . . . . . 25 N HN . 27248 1 115 . 1 2 25 25 ASN C C 13 173.503 . . . . . . . . 25 N C . 27248 1 116 . 1 2 25 25 ASN CB C 13 40.977 . . . . . . . . 25 N CB . 27248 1 117 . 1 2 25 25 ASN N N 15 121.687 . . . . . . . . 25 N N . 27248 1 118 . 1 2 26 26 CYS H H 1 9.573 . . . . . . . . 26 C HN . 27248 1 119 . 1 2 26 26 CYS C C 13 171.745 . . . . . . . . 26 C C . 27248 1 120 . 1 2 26 26 CYS CB C 13 41.162 . . . . . . . . 26 C CB . 27248 1 121 . 1 2 26 26 CYS N N 15 120.686 . . . . . . . . 26 C N . 27248 1 122 . 1 2 27 27 TYR H H 1 9.695 . . . . . . . . 27 Y HN . 27248 1 123 . 1 2 27 27 TYR C C 13 174.556 . . . . . . . . 27 Y C . 27248 1 124 . 1 2 27 27 TYR CB C 13 41.035 . . . . . . . . 27 Y CB . 27248 1 125 . 1 2 27 27 TYR N N 15 130.146 . . . . . . . . 27 Y N . 27248 1 126 . 1 2 28 28 VAL H H 1 8.911 . . . . . . . . 28 V HN . 27248 1 127 . 1 2 28 28 VAL HG11 H 1 0.965 . . . . . . . . 28 V QG1 . 27248 1 128 . 1 2 28 28 VAL HG12 H 1 0.965 . . . . . . . . 28 V QG1 . 27248 1 129 . 1 2 28 28 VAL HG13 H 1 0.965 . . . . . . . . 28 V QG1 . 27248 1 130 . 1 2 28 28 VAL HG21 H 1 0.755 . . . . . . . . 28 V QG2 . 27248 1 131 . 1 2 28 28 VAL HG22 H 1 0.755 . . . . . . . . 28 V QG2 . 27248 1 132 . 1 2 28 28 VAL HG23 H 1 0.755 . . . . . . . . 28 V QG2 . 27248 1 133 . 1 2 28 28 VAL C C 13 174.190 . . . . . . . . 28 V C . 27248 1 134 . 1 2 28 28 VAL CB C 13 32.380 . . . . . . . . 28 V CB . 27248 1 135 . 1 2 28 28 VAL CG1 C 13 21.549 . . . . . . . . 28 V CG1 . 27248 1 136 . 1 2 28 28 VAL CG2 C 13 23.595 . . . . . . . . 28 V CG2 . 27248 1 137 . 1 2 28 28 VAL N N 15 129.570 . . . . . . . . 28 V N . 27248 1 138 . 1 2 29 29 SER H H 1 8.943 . . . . . . . . 29 S HN . 27248 1 139 . 1 2 29 29 SER C C 13 174.435 . . . . . . . . 29 S C . 27248 1 140 . 1 2 29 29 SER CB C 13 66.331 . . . . . . . . 29 S CB . 27248 1 141 . 1 2 29 29 SER N N 15 118.459 . . . . . . . . 29 S N . 27248 1 142 . 1 2 30 30 GLY H H 1 8.280 . . . . . . . . 30 G HN . 27248 1 143 . 1 2 30 30 GLY C C 13 173.883 . . . . . . . . 30 G C . 27248 1 144 . 1 2 30 30 GLY CA C 13 45.907 . . . . . . . . 30 G CA . 27248 1 145 . 1 2 30 30 GLY N N 15 107.900 . . . . . . . . 30 G N . 27248 1 146 . 1 2 31 31 PHE H H 1 7.330 . . . . . . . . 31 F HN . 27248 1 147 . 1 2 31 31 PHE C C 13 174.498 . . . . . . . . 31 F C . 27248 1 148 . 1 2 31 31 PHE CB C 13 41.668 . . . . . . . . 31 F CB . 27248 1 149 . 1 2 31 31 PHE N N 15 111.136 . . . . . . . . 31 F N . 27248 1 150 . 1 2 32 32 HIS H H 1 8.694 . . . . . . . . 32 H HN . 27248 1 151 . 1 2 32 32 HIS C C 13 175.804 . . . . . . . . 32 H C . 27248 1 152 . 1 2 32 32 HIS N N 15 123.913 . . . . . . . . 32 H N . 27248 1 153 . 1 2 33 33 PRO C C 13 176.759 . . . . . . . . 33 P C . 27248 1 154 . 1 2 34 34 SER H H 1 8.485 . . . . . . . . 34 S HN . 27248 1 155 . 1 2 34 34 SER C C 13 174.083 . . . . . . . . 34 S C . 27248 1 156 . 1 2 34 34 SER CB C 13 62.470 . . . . . . . . 34 S CB . 27248 1 157 . 1 2 34 34 SER N N 15 111.801 . . . . . . . . 34 S N . 27248 1 158 . 1 2 35 35 ASP H H 1 7.241 . . . . . . . . 35 D HN . 27248 1 159 . 1 2 35 35 ASP C C 13 174.260 . . . . . . . . 35 D C . 27248 1 160 . 1 2 35 35 ASP CB C 13 39.771 . . . . . . . . 35 D CB . 27248 1 161 . 1 2 35 35 ASP N N 15 121.218 . . . . . . . . 35 D N . 27248 1 162 . 1 2 36 36 ILE H H 1 7.806 . . . . . . . . 36 I HN . 27248 1 163 . 1 2 36 36 ILE HD11 H 1 -0.550 . . . . . . . . 36 I QD1 . 27248 1 164 . 1 2 36 36 ILE HD12 H 1 -0.550 . . . . . . . . 36 I QD1 . 27248 1 165 . 1 2 36 36 ILE HD13 H 1 -0.550 . . . . . . . . 36 I QD1 . 27248 1 166 . 1 2 36 36 ILE C C 13 171.810 . . . . . . . . 36 I C . 27248 1 167 . 1 2 36 36 ILE CB C 13 39.849 . . . . . . . . 36 I CB . 27248 1 168 . 1 2 36 36 ILE CD1 C 13 12.860 . . . . . . . . 36 I CD1 . 27248 1 169 . 1 2 36 36 ILE N N 15 123.587 . . . . . . . . 36 I N . 27248 1 170 . 1 2 37 37 GLU H H 1 7.993 . . . . . . . . 37 E HN . 27248 1 171 . 1 2 37 37 GLU C C 13 174.337 . . . . . . . . 37 E C . 27248 1 172 . 1 2 37 37 GLU CB C 13 31.663 . . . . . . . . 37 E CB . 27248 1 173 . 1 2 37 37 GLU N N 15 125.812 . . . . . . . . 37 E N . 27248 1 174 . 1 2 38 38 VAL H H 1 7.873 . . . . . . . . 38 V HN . 27248 1 175 . 1 2 38 38 VAL HG11 H 1 0.228 . . . . . . . . 38 V QG1 . 27248 1 176 . 1 2 38 38 VAL HG12 H 1 0.228 . . . . . . . . 38 V QG1 . 27248 1 177 . 1 2 38 38 VAL HG13 H 1 0.228 . . . . . . . . 38 V QG1 . 27248 1 178 . 1 2 38 38 VAL HG21 H 1 0.424 . . . . . . . . 38 V QG2 . 27248 1 179 . 1 2 38 38 VAL HG22 H 1 0.424 . . . . . . . . 38 V QG2 . 27248 1 180 . 1 2 38 38 VAL HG23 H 1 0.424 . . . . . . . . 38 V QG2 . 27248 1 181 . 1 2 38 38 VAL C C 13 173.550 . . . . . . . . 38 V C . 27248 1 182 . 1 2 38 38 VAL CB C 13 33.038 . . . . . . . . 38 V CB . 27248 1 183 . 1 2 38 38 VAL CG1 C 13 21.710 . . . . . . . . 38 V CG1 . 27248 1 184 . 1 2 38 38 VAL CG2 C 13 21.735 . . . . . . . . 38 V CG2 . 27248 1 185 . 1 2 38 38 VAL N N 15 125.165 . . . . . . . . 38 V N . 27248 1 186 . 1 2 39 39 ASP H H 1 8.779 . . . . . . . . 39 D HN . 27248 1 187 . 1 2 39 39 ASP C C 13 174.440 . . . . . . . . 39 D C . 27248 1 188 . 1 2 39 39 ASP CB C 13 45.455 . . . . . . . . 39 D CB . 27248 1 189 . 1 2 39 39 ASP N N 15 122.836 . . . . . . . . 39 D N . 27248 1 190 . 1 2 40 40 LEU H H 1 8.950 . . . . . . . . 40 L HN . 27248 1 191 . 1 2 40 40 LEU HD11 H 1 0.751 . . . . . . . . 40 L QD1 . 27248 1 192 . 1 2 40 40 LEU HD12 H 1 0.751 . . . . . . . . 40 L QD1 . 27248 1 193 . 1 2 40 40 LEU HD13 H 1 0.751 . . . . . . . . 40 L QD1 . 27248 1 194 . 1 2 40 40 LEU HD21 H 1 0.727 . . . . . . . . 40 L QD2 . 27248 1 195 . 1 2 40 40 LEU HD22 H 1 0.727 . . . . . . . . 40 L QD2 . 27248 1 196 . 1 2 40 40 LEU HD23 H 1 0.727 . . . . . . . . 40 L QD2 . 27248 1 197 . 1 2 40 40 LEU C C 13 174.626 . . . . . . . . 40 L C . 27248 1 198 . 1 2 40 40 LEU CB C 13 42.757 . . . . . . . . 40 L CB . 27248 1 199 . 1 2 40 40 LEU CD1 C 13 24.659 . . . . . . . . 40 L CD1 . 27248 1 200 . 1 2 40 40 LEU CD2 C 13 26.150 . . . . . . . . 40 L CD2 . 27248 1 201 . 1 2 40 40 LEU N N 15 120.933 . . . . . . . . 40 L N . 27248 1 202 . 1 2 41 41 LEU H H 1 8.947 . . . . . . . . 41 L HN . 27248 1 203 . 1 2 41 41 LEU HD11 H 1 0.590 . . . . . . . . 41 L QD1 . 27248 1 204 . 1 2 41 41 LEU HD12 H 1 0.590 . . . . . . . . 41 L QD1 . 27248 1 205 . 1 2 41 41 LEU HD13 H 1 0.590 . . . . . . . . 41 L QD1 . 27248 1 206 . 1 2 41 41 LEU HD21 H 1 0.403 . . . . . . . . 41 L QD2 . 27248 1 207 . 1 2 41 41 LEU HD22 H 1 0.403 . . . . . . . . 41 L QD2 . 27248 1 208 . 1 2 41 41 LEU HD23 H 1 0.403 . . . . . . . . 41 L QD2 . 27248 1 209 . 1 2 41 41 LEU C C 13 175.537 . . . . . . . . 41 L C . 27248 1 210 . 1 2 41 41 LEU CB C 13 44.510 . . . . . . . . 41 L CB . 27248 1 211 . 1 2 41 41 LEU CD1 C 13 25.770 . . . . . . . . 41 L CD1 . 27248 1 212 . 1 2 41 41 LEU CD2 C 13 22.492 . . . . . . . . 41 L CD2 . 27248 1 213 . 1 2 41 41 LEU N N 15 120.514 . . . . . . . . 41 L N . 27248 1 214 . 1 2 42 42 LYS H H 1 8.805 . . . . . . . . 42 K HN . 27248 1 215 . 1 2 42 42 LYS C C 13 176.541 . . . . . . . . 42 K C . 27248 1 216 . 1 2 42 42 LYS CB C 13 33.173 . . . . . . . . 42 K CB . 27248 1 217 . 1 2 42 42 LYS N N 15 121.192 . . . . . . . . 42 K N . 27248 1 218 . 1 2 43 43 ASN H H 1 9.780 . . . . . . . . 43 N HN . 27248 1 219 . 1 2 43 43 ASN C C 13 175.696 . . . . . . . . 43 N C . 27248 1 220 . 1 2 43 43 ASN CB C 13 36.881 . . . . . . . . 43 N CB . 27248 1 221 . 1 2 43 43 ASN N N 15 128.707 . . . . . . . . 43 N N . 27248 1 222 . 1 2 44 44 GLY H H 1 8.857 . . . . . . . . 44 G HN . 27248 1 223 . 1 2 44 44 GLY C C 13 173.112 . . . . . . . . 44 G C . 27248 1 224 . 1 2 44 44 GLY CA C 13 45.116 . . . . . . . . 44 G CA . 27248 1 225 . 1 2 44 44 GLY N N 15 102.900 . . . . . . . . 44 G N . 27248 1 226 . 1 2 45 45 GLU H H 1 7.759 . . . . . . . . 45 E HN . 27248 1 227 . 1 2 45 45 GLU C C 13 175.762 . . . . . . . . 45 E C . 27248 1 228 . 1 2 45 45 GLU CB C 13 30.831 . . . . . . . . 45 E CB . 27248 1 229 . 1 2 45 45 GLU N N 15 121.180 . . . . . . . . 45 E N . 27248 1 230 . 1 2 46 46 ARG H H 1 8.699 . . . . . . . . 46 R HN . 27248 1 231 . 1 2 46 46 ARG C C 13 176.416 . . . . . . . . 46 R C . 27248 1 232 . 1 2 46 46 ARG CB C 13 29.517 . . . . . . . . 46 R CB . 27248 1 233 . 1 2 46 46 ARG N N 15 124.841 . . . . . . . . 46 R N . 27248 1 234 . 1 2 47 47 ILE H H 1 8.797 . . . . . . . . 47 I HN . 27248 1 235 . 1 2 47 47 ILE HD11 H 1 0.835 . . . . . . . . 47 I QD1 . 27248 1 236 . 1 2 47 47 ILE HD12 H 1 0.835 . . . . . . . . 47 I QD1 . 27248 1 237 . 1 2 47 47 ILE HD13 H 1 0.835 . . . . . . . . 47 I QD1 . 27248 1 238 . 1 2 47 47 ILE C C 13 176.125 . . . . . . . . 47 I C . 27248 1 239 . 1 2 47 47 ILE CB C 13 37.918 . . . . . . . . 47 I CB . 27248 1 240 . 1 2 47 47 ILE CD1 C 13 13.675 . . . . . . . . 47 I CD1 . 27248 1 241 . 1 2 47 47 ILE N N 15 129.104 . . . . . . . . 47 I N . 27248 1 242 . 1 2 48 48 GLU H H 1 8.519 . . . . . . . . 48 E HN . 27248 1 243 . 1 2 48 48 GLU C C 13 177.355 . . . . . . . . 48 E C . 27248 1 244 . 1 2 48 48 GLU CB C 13 29.622 . . . . . . . . 48 E CB . 27248 1 245 . 1 2 48 48 GLU N N 15 126.930 . . . . . . . . 48 E N . 27248 1 246 . 1 2 49 49 LYS H H 1 8.130 . . . . . . . . 49 K HN . 27248 1 247 . 1 2 49 49 LYS C C 13 174.853 . . . . . . . . 49 K C . 27248 1 248 . 1 2 49 49 LYS CB C 13 29.515 . . . . . . . . 49 K CB . 27248 1 249 . 1 2 49 49 LYS N N 15 119.321 . . . . . . . . 49 K N . 27248 1 250 . 1 2 50 50 VAL H H 1 7.792 . . . . . . . . 50 V HN . 27248 1 251 . 1 2 50 50 VAL HG11 H 1 1.116 . . . . . . . . 50 V QG1 . 27248 1 252 . 1 2 50 50 VAL HG12 H 1 1.116 . . . . . . . . 50 V QG1 . 27248 1 253 . 1 2 50 50 VAL HG13 H 1 1.116 . . . . . . . . 50 V QG1 . 27248 1 254 . 1 2 50 50 VAL HG21 H 1 1.005 . . . . . . . . 50 V QG2 . 27248 1 255 . 1 2 50 50 VAL HG22 H 1 1.005 . . . . . . . . 50 V QG2 . 27248 1 256 . 1 2 50 50 VAL HG23 H 1 1.005 . . . . . . . . 50 V QG2 . 27248 1 257 . 1 2 50 50 VAL C C 13 175.145 . . . . . . . . 50 V C . 27248 1 258 . 1 2 50 50 VAL CB C 13 33.290 . . . . . . . . 50 V CB . 27248 1 259 . 1 2 50 50 VAL CG1 C 13 22.353 . . . . . . . . 50 V CG1 . 27248 1 260 . 1 2 50 50 VAL CG2 C 13 21.889 . . . . . . . . 50 V CG2 . 27248 1 261 . 1 2 50 50 VAL N N 15 123.184 . . . . . . . . 50 V N . 27248 1 262 . 1 2 51 51 GLU H H 1 8.279 . . . . . . . . 51 E HN . 27248 1 263 . 1 2 51 51 GLU C C 13 173.363 . . . . . . . . 51 E C . 27248 1 264 . 1 2 51 51 GLU CB C 13 32.656 . . . . . . . . 51 E CB . 27248 1 265 . 1 2 51 51 GLU N N 15 126.763 . . . . . . . . 51 E N . 27248 1 266 . 1 2 52 52 HIS H H 1 7.903 . . . . . . . . 52 H HN . 27248 1 267 . 1 2 52 52 HIS C C 13 175.119 . . . . . . . . 52 H C . 27248 1 268 . 1 2 52 52 HIS CB C 13 29.662 . . . . . . . . 52 H CB . 27248 1 269 . 1 2 52 52 HIS N N 15 111.446 . . . . . . . . 52 H N . 27248 1 270 . 1 2 53 53 SER H H 1 9.157 . . . . . . . . 53 S HN . 27248 1 271 . 1 2 53 53 SER C C 13 174.230 . . . . . . . . 53 S C . 27248 1 272 . 1 2 53 53 SER CB C 13 64.538 . . . . . . . . 53 S CB . 27248 1 273 . 1 2 53 53 SER N N 15 116.627 . . . . . . . . 53 S N . 27248 1 274 . 1 2 54 54 ASP H H 1 8.603 . . . . . . . . 54 D HN . 27248 1 275 . 1 2 54 54 ASP C C 13 176.403 . . . . . . . . 54 D C . 27248 1 276 . 1 2 54 54 ASP CB C 13 40.575 . . . . . . . . 54 D CB . 27248 1 277 . 1 2 54 54 ASP N N 15 120.453 . . . . . . . . 54 D N . 27248 1 278 . 1 2 55 55 LEU H H 1 8.838 . . . . . . . . 55 L HN . 27248 1 279 . 1 2 55 55 LEU HD11 H 1 0.689 . . . . . . . . 55 L QD1 . 27248 1 280 . 1 2 55 55 LEU HD12 H 1 0.689 . . . . . . . . 55 L QD1 . 27248 1 281 . 1 2 55 55 LEU HD13 H 1 0.689 . . . . . . . . 55 L QD1 . 27248 1 282 . 1 2 55 55 LEU HD21 H 1 0.955 . . . . . . . . 55 L QD2 . 27248 1 283 . 1 2 55 55 LEU HD22 H 1 0.955 . . . . . . . . 55 L QD2 . 27248 1 284 . 1 2 55 55 LEU HD23 H 1 0.955 . . . . . . . . 55 L QD2 . 27248 1 285 . 1 2 55 55 LEU C C 13 176.416 . . . . . . . . 55 L C . 27248 1 286 . 1 2 55 55 LEU CD1 C 13 25.169 . . . . . . . . 55 L CD1 . 27248 1 287 . 1 2 55 55 LEU CD2 C 13 23.161 . . . . . . . . 55 L CD2 . 27248 1 288 . 1 2 55 55 LEU N N 15 123.749 . . . . . . . . 55 L N . 27248 1 289 . 1 2 56 56 SER H H 1 7.288 . . . . . . . . 56 S HN . 27248 1 290 . 1 2 56 56 SER N N 15 120.566 . . . . . . . . 56 S N . 27248 1 291 . 1 2 57 57 PHE C C 13 173.322 . . . . . . . . 57 F C . 27248 1 292 . 1 2 58 58 SER H H 1 9.094 . . . . . . . . 58 S HN . 27248 1 293 . 1 2 58 58 SER CB C 13 64.391 . . . . . . . . 58 S CB . 27248 1 294 . 1 2 58 58 SER N N 15 115.701 . . . . . . . . 58 S N . 27248 1 295 . 1 2 59 59 LYS C C 13 175.238 . . . . . . . . 59 K C . 27248 1 296 . 1 2 60 60 ASP H H 1 7.311 . . . . . . . . 60 D HN . 27248 1 297 . 1 2 60 60 ASP C C 13 176.075 . . . . . . . . 60 D C . 27248 1 298 . 1 2 60 60 ASP CB C 13 39.125 . . . . . . . . 60 D CB . 27248 1 299 . 1 2 60 60 ASP N N 15 117.177 . . . . . . . . 60 D N . 27248 1 300 . 1 2 61 61 TRP H H 1 8.070 . . . . . . . . 61 W HN . 27248 1 301 . 1 2 61 61 TRP C C 13 175.104 . . . . . . . . 61 W C . 27248 1 302 . 1 2 61 61 TRP CB C 13 26.532 . . . . . . . . 61 W CB . 27248 1 303 . 1 2 61 61 TRP N N 15 112.323 . . . . . . . . 61 W N . 27248 1 304 . 1 2 62 62 SER H H 1 8.233 . . . . . . . . 62 S HN . 27248 1 305 . 1 2 62 62 SER C C 13 173.053 . . . . . . . . 62 S C . 27248 1 306 . 1 2 62 62 SER CB C 13 63.309 . . . . . . . . 62 S CB . 27248 1 307 . 1 2 62 62 SER N N 15 116.743 . . . . . . . . 62 S N . 27248 1 308 . 1 2 63 63 PHE H H 1 8.494 . . . . . . . . 63 F HN . 27248 1 309 . 1 2 63 63 PHE C C 13 173.898 . . . . . . . . 63 F C . 27248 1 310 . 1 2 63 63 PHE CB C 13 40.945 . . . . . . . . 63 F CB . 27248 1 311 . 1 2 63 63 PHE N N 15 121.390 . . . . . . . . 63 F N . 27248 1 312 . 1 2 64 64 TYR H H 1 7.804 . . . . . . . . 64 Y HN . 27248 1 313 . 1 2 64 64 TYR C C 13 174.407 . . . . . . . . 64 Y C . 27248 1 314 . 1 2 64 64 TYR CB C 13 39.738 . . . . . . . . 64 Y CB . 27248 1 315 . 1 2 64 64 TYR N N 15 109.982 . . . . . . . . 64 Y N . 27248 1 316 . 1 2 65 65 LEU H H 1 9.423 . . . . . . . . 65 L HN . 27248 1 317 . 1 2 65 65 LEU HD11 H 1 1.021 . . . . . . . . 65 L QD1 . 27248 1 318 . 1 2 65 65 LEU HD12 H 1 1.021 . . . . . . . . 65 L QD1 . 27248 1 319 . 1 2 65 65 LEU HD13 H 1 1.021 . . . . . . . . 65 L QD1 . 27248 1 320 . 1 2 65 65 LEU HD21 H 1 1.020 . . . . . . . . 65 L QD2 . 27248 1 321 . 1 2 65 65 LEU HD22 H 1 1.020 . . . . . . . . 65 L QD2 . 27248 1 322 . 1 2 65 65 LEU HD23 H 1 1.020 . . . . . . . . 65 L QD2 . 27248 1 323 . 1 2 65 65 LEU C C 13 173.160 . . . . . . . . 65 L C . 27248 1 324 . 1 2 65 65 LEU CB C 13 48.380 . . . . . . . . 65 L CB . 27248 1 325 . 1 2 65 65 LEU CD1 C 13 26.469 . . . . . . . . 65 L CD1 . 27248 1 326 . 1 2 65 65 LEU CD2 C 13 25.515 . . . . . . . . 65 L CD2 . 27248 1 327 . 1 2 65 65 LEU N N 15 120.145 . . . . . . . . 65 L N . 27248 1 328 . 1 2 66 66 LEU H H 1 8.283 . . . . . . . . 66 L HN . 27248 1 329 . 1 2 66 66 LEU HD11 H 1 1.015 . . . . . . . . 66 L QD1 . 27248 1 330 . 1 2 66 66 LEU HD12 H 1 1.015 . . . . . . . . 66 L QD1 . 27248 1 331 . 1 2 66 66 LEU HD13 H 1 1.015 . . . . . . . . 66 L QD1 . 27248 1 332 . 1 2 66 66 LEU HD21 H 1 0.606 . . . . . . . . 66 L QD2 . 27248 1 333 . 1 2 66 66 LEU HD22 H 1 0.606 . . . . . . . . 66 L QD2 . 27248 1 334 . 1 2 66 66 LEU HD23 H 1 0.606 . . . . . . . . 66 L QD2 . 27248 1 335 . 1 2 66 66 LEU C C 13 174.507 . . . . . . . . 66 L C . 27248 1 336 . 1 2 66 66 LEU CB C 13 45.725 . . . . . . . . 66 L CB . 27248 1 337 . 1 2 66 66 LEU CD1 C 13 23.667 . . . . . . . . 66 L CD1 . 27248 1 338 . 1 2 66 66 LEU CD2 C 13 25.209 . . . . . . . . 66 L CD2 . 27248 1 339 . 1 2 66 66 LEU N N 15 121.834 . . . . . . . . 66 L N . 27248 1 340 . 1 2 67 67 TYR H H 1 9.158 . . . . . . . . 67 Y HN . 27248 1 341 . 1 2 67 67 TYR C C 13 175.248 . . . . . . . . 67 Y C . 27248 1 342 . 1 2 67 67 TYR CB C 13 40.956 . . . . . . . . 67 Y CB . 27248 1 343 . 1 2 67 67 TYR N N 15 127.441 . . . . . . . . 67 Y N . 27248 1 344 . 1 2 68 68 TYR H H 1 8.588 . . . . . . . . 68 Y HN . 27248 1 345 . 1 2 68 68 TYR C C 13 174.495 . . . . . . . . 68 Y C . 27248 1 346 . 1 2 68 68 TYR CB C 13 39.755 . . . . . . . . 68 Y CB . 27248 1 347 . 1 2 68 68 TYR N N 15 116.609 . . . . . . . . 68 Y N . 27248 1 348 . 1 2 69 69 THR H H 1 8.333 . . . . . . . . 69 T HN . 27248 1 349 . 1 2 69 69 THR C C 13 171.518 . . . . . . . . 69 T C . 27248 1 350 . 1 2 69 69 THR CB C 13 69.752 . . . . . . . . 69 T CB . 27248 1 351 . 1 2 69 69 THR N N 15 112.169 . . . . . . . . 69 T N . 27248 1 352 . 1 2 70 70 GLU H H 1 8.498 . . . . . . . . 70 E HN . 27248 1 353 . 1 2 70 70 GLU C C 13 175.649 . . . . . . . . 70 E C . 27248 1 354 . 1 2 70 70 GLU CB C 13 28.904 . . . . . . . . 70 E CB . 27248 1 355 . 1 2 70 70 GLU N N 15 130.378 . . . . . . . . 70 E N . 27248 1 356 . 1 2 71 71 PHE H H 1 8.599 . . . . . . . . 71 F HN . 27248 1 357 . 1 2 71 71 PHE C C 13 171.808 . . . . . . . . 71 F C . 27248 1 358 . 1 2 71 71 PHE CB C 13 40.288 . . . . . . . . 71 F CB . 27248 1 359 . 1 2 71 71 PHE N N 15 125.873 . . . . . . . . 71 F N . 27248 1 360 . 1 2 72 72 THR H H 1 8.192 . . . . . . . . 72 T HN . 27248 1 361 . 1 2 72 72 THR CB C 13 69.700 . . . . . . . . 72 T CB . 27248 1 362 . 1 2 72 72 THR N N 15 117.670 . . . . . . . . 72 T N . 27248 1 363 . 1 2 73 73 PRO C C 13 174.779 . . . . . . . . 73 P C . 27248 1 364 . 1 2 73 73 PRO CB C 13 30.973 . . . . . . . . 73 P CB . 27248 1 365 . 1 2 74 74 THR H H 1 8.047 . . . . . . . . 74 T HN . 27248 1 366 . 1 2 74 74 THR C C 13 175.313 . . . . . . . . 74 T C . 27248 1 367 . 1 2 74 74 THR N N 15 110.448 . . . . . . . . 74 T N . 27248 1 368 . 1 2 75 75 GLU H H 1 9.027 . . . . . . . . 75 E HN . 27248 1 369 . 1 2 75 75 GLU C C 13 178.090 . . . . . . . . 75 E C . 27248 1 370 . 1 2 75 75 GLU N N 15 118.872 . . . . . . . . 75 E N . 27248 1 371 . 1 2 76 76 LYS H H 1 7.811 . . . . . . . . 76 K HN . 27248 1 372 . 1 2 76 76 LYS C C 13 177.032 . . . . . . . . 76 K C . 27248 1 373 . 1 2 76 76 LYS CB C 13 33.268 . . . . . . . . 76 K CB . 27248 1 374 . 1 2 76 76 LYS N N 15 113.795 . . . . . . . . 76 K N . 27248 1 375 . 1 2 77 77 ASP H H 1 7.162 . . . . . . . . 77 D HN . 27248 1 376 . 1 2 77 77 ASP C C 13 175.237 . . . . . . . . 77 D C . 27248 1 377 . 1 2 77 77 ASP CB C 13 42.621 . . . . . . . . 77 D CB . 27248 1 378 . 1 2 77 77 ASP N N 15 118.353 . . . . . . . . 77 D N . 27248 1 379 . 1 2 78 78 GLU H H 1 8.614 . . . . . . . . 78 E HN . 27248 1 380 . 1 2 78 78 GLU C C 13 175.029 . . . . . . . . 78 E C . 27248 1 381 . 1 2 78 78 GLU CB C 13 31.779 . . . . . . . . 78 E CB . 27248 1 382 . 1 2 78 78 GLU N N 15 123.570 . . . . . . . . 78 E N . 27248 1 383 . 1 2 79 79 TYR H H 1 9.598 . . . . . . . . 79 Y HN . 27248 1 384 . 1 2 79 79 TYR C C 13 175.450 . . . . . . . . 79 Y C . 27248 1 385 . 1 2 79 79 TYR CB C 13 42.115 . . . . . . . . 79 Y CB . 27248 1 386 . 1 2 79 79 TYR N N 15 124.577 . . . . . . . . 79 Y N . 27248 1 387 . 1 2 80 80 ALA H H 1 8.784 . . . . . . . . 80 A HN . 27248 1 388 . 1 2 80 80 ALA HB1 H 1 1.229 . . . . . . . . 80 A QB . 27248 1 389 . 1 2 80 80 ALA HB2 H 1 1.229 . . . . . . . . 80 A QB . 27248 1 390 . 1 2 80 80 ALA HB3 H 1 1.229 . . . . . . . . 80 A QB . 27248 1 391 . 1 2 80 80 ALA C C 13 173.699 . . . . . . . . 80 A C . 27248 1 392 . 1 2 80 80 ALA CB C 13 23.159 . . . . . . . . 80 A CB . 27248 1 393 . 1 2 80 80 ALA N N 15 121.486 . . . . . . . . 80 A N . 27248 1 394 . 1 2 81 81 CYS H H 1 9.089 . . . . . . . . 81 C HN . 27248 1 395 . 1 2 81 81 CYS C C 13 171.132 . . . . . . . . 81 C C . 27248 1 396 . 1 2 81 81 CYS CB C 13 42.837 . . . . . . . . 81 C CB . 27248 1 397 . 1 2 81 81 CYS N N 15 120.443 . . . . . . . . 81 C N . 27248 1 398 . 1 2 82 82 ARG H H 1 9.330 . . . . . . . . 82 R HN . 27248 1 399 . 1 2 82 82 ARG C C 13 174.067 . . . . . . . . 82 R C . 27248 1 400 . 1 2 82 82 ARG CB C 13 32.728 . . . . . . . . 82 R CB . 27248 1 401 . 1 2 82 82 ARG N N 15 128.882 . . . . . . . . 82 R N . 27248 1 402 . 1 2 83 83 VAL H H 1 9.045 . . . . . . . . 83 V HN . 27248 1 403 . 1 2 83 83 VAL HG11 H 1 0.572 . . . . . . . . 83 V QG1 . 27248 1 404 . 1 2 83 83 VAL HG12 H 1 0.572 . . . . . . . . 83 V QG1 . 27248 1 405 . 1 2 83 83 VAL HG13 H 1 0.572 . . . . . . . . 83 V QG1 . 27248 1 406 . 1 2 83 83 VAL HG21 H 1 0.788 . . . . . . . . 83 V QG2 . 27248 1 407 . 1 2 83 83 VAL HG22 H 1 0.788 . . . . . . . . 83 V QG2 . 27248 1 408 . 1 2 83 83 VAL HG23 H 1 0.788 . . . . . . . . 83 V QG2 . 27248 1 409 . 1 2 83 83 VAL C C 13 173.351 . . . . . . . . 83 V C . 27248 1 410 . 1 2 83 83 VAL CB C 13 34.925 . . . . . . . . 83 V CB . 27248 1 411 . 1 2 83 83 VAL CG1 C 13 21.383 . . . . . . . . 83 V CG1 . 27248 1 412 . 1 2 83 83 VAL CG2 C 13 23.020 . . . . . . . . 83 V CG2 . 27248 1 413 . 1 2 83 83 VAL N N 15 128.370 . . . . . . . . 83 V N . 27248 1 414 . 1 2 84 84 ASN H H 1 8.991 . . . . . . . . 84 N HN . 27248 1 415 . 1 2 84 84 ASN C C 13 172.825 . . . . . . . . 84 N C . 27248 1 416 . 1 2 84 84 ASN CB C 13 40.953 . . . . . . . . 84 N CB . 27248 1 417 . 1 2 84 84 ASN N N 15 123.715 . . . . . . . . 84 N N . 27248 1 418 . 1 2 85 85 HIS H H 1 7.661 . . . . . . . . 85 H HN . 27248 1 419 . 1 2 85 85 HIS C C 13 175.225 . . . . . . . . 85 H C . 27248 1 420 . 1 2 85 85 HIS CB C 13 35.296 . . . . . . . . 85 H CB . 27248 1 421 . 1 2 85 85 HIS N N 15 122.914 . . . . . . . . 85 H N . 27248 1 422 . 1 2 86 86 VAL H H 1 8.026 . . . . . . . . 86 V HN . 27248 1 423 . 1 2 86 86 VAL HG11 H 1 0.564 . . . . . . . . 86 V QG1 . 27248 1 424 . 1 2 86 86 VAL HG12 H 1 0.564 . . . . . . . . 86 V QG1 . 27248 1 425 . 1 2 86 86 VAL HG13 H 1 0.564 . . . . . . . . 86 V QG1 . 27248 1 426 . 1 2 86 86 VAL HG21 H 1 0.844 . . . . . . . . 86 V QG2 . 27248 1 427 . 1 2 86 86 VAL HG22 H 1 0.844 . . . . . . . . 86 V QG2 . 27248 1 428 . 1 2 86 86 VAL HG23 H 1 0.844 . . . . . . . . 86 V QG2 . 27248 1 429 . 1 2 86 86 VAL C C 13 175.360 . . . . . . . . 86 V C . 27248 1 430 . 1 2 86 86 VAL CB C 13 30.240 . . . . . . . . 86 V CB . 27248 1 431 . 1 2 86 86 VAL CG1 C 13 19.430 . . . . . . . . 86 V CG1 . 27248 1 432 . 1 2 86 86 VAL CG2 C 13 20.551 . . . . . . . . 86 V CG2 . 27248 1 433 . 1 2 86 86 VAL N N 15 125.499 . . . . . . . . 86 V N . 27248 1 434 . 1 2 87 87 THR H H 1 7.383 . . . . . . . . 87 T HN . 27248 1 435 . 1 2 87 87 THR C C 13 174.681 . . . . . . . . 87 T C . 27248 1 436 . 1 2 87 87 THR N N 15 110.774 . . . . . . . . 87 T N . 27248 1 437 . 1 2 88 88 LEU H H 1 8.031 . . . . . . . . 88 L HN . 27248 1 438 . 1 2 88 88 LEU HD11 H 1 0.938 . . . . . . . . 88 L QD1 . 27248 1 439 . 1 2 88 88 LEU HD12 H 1 0.938 . . . . . . . . 88 L QD1 . 27248 1 440 . 1 2 88 88 LEU HD13 H 1 0.938 . . . . . . . . 88 L QD1 . 27248 1 441 . 1 2 88 88 LEU HD21 H 1 0.955 . . . . . . . . 88 L QD2 . 27248 1 442 . 1 2 88 88 LEU HD22 H 1 0.955 . . . . . . . . 88 L QD2 . 27248 1 443 . 1 2 88 88 LEU HD23 H 1 0.955 . . . . . . . . 88 L QD2 . 27248 1 444 . 1 2 88 88 LEU C C 13 177.179 . . . . . . . . 88 L C . 27248 1 445 . 1 2 88 88 LEU CB C 13 41.789 . . . . . . . . 88 L CB . 27248 1 446 . 1 2 88 88 LEU CD1 C 13 26.417 . . . . . . . . 88 L CD1 . 27248 1 447 . 1 2 88 88 LEU CD2 C 13 23.161 . . . . . . . . 88 L CD2 . 27248 1 448 . 1 2 88 88 LEU N N 15 123.842 . . . . . . . . 88 L N . 27248 1 449 . 1 2 89 89 SER C C 13 174.207 . . . . . . . . 89 S C . 27248 1 450 . 1 2 89 89 SER CB C 13 62.663 . . . . . . . . 89 S CB . 27248 1 451 . 1 2 90 90 GLN H H 1 7.474 . . . . . . . . 90 Q HN . 27248 1 452 . 1 2 90 90 GLN C C 13 171.984 . . . . . . . . 90 Q C . 27248 1 453 . 1 2 90 90 GLN CB C 13 28.947 . . . . . . . . 90 Q CB . 27248 1 454 . 1 2 90 90 GLN N N 15 117.642 . . . . . . . . 90 Q N . 27248 1 455 . 1 2 91 91 PRO C C 13 175.913 . . . . . . . . 91 P C . 27248 1 456 . 1 2 91 91 PRO CB C 13 30.834 . . . . . . . . 91 P CB . 27248 1 457 . 1 2 92 92 LYS H H 1 8.767 . . . . . . . . 92 K HN . 27248 1 458 . 1 2 92 92 LYS C C 13 174.702 . . . . . . . . 92 K C . 27248 1 459 . 1 2 92 92 LYS CB C 13 34.245 . . . . . . . . 92 K CB . 27248 1 460 . 1 2 92 92 LYS N N 15 125.961 . . . . . . . . 92 K N . 27248 1 461 . 1 2 93 93 ILE H H 1 8.522 . . . . . . . . 93 I HN . 27248 1 462 . 1 2 93 93 ILE HD11 H 1 0.737 . . . . . . . . 93 I QD1 . 27248 1 463 . 1 2 93 93 ILE HD12 H 1 0.737 . . . . . . . . 93 I QD1 . 27248 1 464 . 1 2 93 93 ILE HD13 H 1 0.737 . . . . . . . . 93 I QD1 . 27248 1 465 . 1 2 93 93 ILE C C 13 175.899 . . . . . . . . 93 I C . 27248 1 466 . 1 2 93 93 ILE CB C 13 38.046 . . . . . . . . 93 I CB . 27248 1 467 . 1 2 93 93 ILE CD1 C 13 12.963 . . . . . . . . 93 I CD1 . 27248 1 468 . 1 2 93 93 ILE N N 15 125.797 . . . . . . . . 93 I N . 27248 1 469 . 1 2 94 94 VAL H H 1 8.992 . . . . . . . . 94 V HN . 27248 1 470 . 1 2 94 94 VAL HG11 H 1 1.071 . . . . . . . . 94 V QG1 . 27248 1 471 . 1 2 94 94 VAL HG12 H 1 1.071 . . . . . . . . 94 V QG1 . 27248 1 472 . 1 2 94 94 VAL HG13 H 1 1.071 . . . . . . . . 94 V QG1 . 27248 1 473 . 1 2 94 94 VAL HG21 H 1 0.917 . . . . . . . . 94 V QG2 . 27248 1 474 . 1 2 94 94 VAL HG22 H 1 0.917 . . . . . . . . 94 V QG2 . 27248 1 475 . 1 2 94 94 VAL HG23 H 1 0.917 . . . . . . . . 94 V QG2 . 27248 1 476 . 1 2 94 94 VAL C C 13 175.368 . . . . . . . . 94 V C . 27248 1 477 . 1 2 94 94 VAL CB C 13 33.026 . . . . . . . . 94 V CB . 27248 1 478 . 1 2 94 94 VAL CG1 C 13 21.400 . . . . . . . . 94 V CG1 . 27248 1 479 . 1 2 94 94 VAL CG2 C 13 21.535 . . . . . . . . 94 V CG2 . 27248 1 480 . 1 2 94 94 VAL N N 15 129.978 . . . . . . . . 94 V N . 27248 1 481 . 1 2 95 95 LYS H H 1 8.869 . . . . . . . . 95 K HN . 27248 1 482 . 1 2 95 95 LYS C C 13 176.592 . . . . . . . . 95 K C . 27248 1 483 . 1 2 95 95 LYS CB C 13 32.435 . . . . . . . . 95 K CB . 27248 1 484 . 1 2 95 95 LYS N N 15 128.251 . . . . . . . . 95 K N . 27248 1 485 . 1 2 96 96 TRP H H 1 9.044 . . . . . . . . 96 W HN . 27248 1 486 . 1 2 96 96 TRP C C 13 173.953 . . . . . . . . 96 W C . 27248 1 487 . 1 2 96 96 TRP CB C 13 27.530 . . . . . . . . 96 W CB . 27248 1 488 . 1 2 96 96 TRP N N 15 123.356 . . . . . . . . 96 W N . 27248 1 489 . 1 2 97 97 ASP H H 1 8.279 . . . . . . . . 97 D HN . 27248 1 490 . 1 2 97 97 ASP C C 13 175.543 . . . . . . . . 97 D C . 27248 1 491 . 1 2 97 97 ASP CB C 13 42.563 . . . . . . . . 97 D CB . 27248 1 492 . 1 2 97 97 ASP N N 15 132.593 . . . . . . . . 97 D N . 27248 1 493 . 1 2 98 98 ARG H H 1 7.572 . . . . . . . . 98 R HN . 27248 1 494 . 1 2 98 98 ARG C C 13 175.709 . . . . . . . . 98 R C . 27248 1 495 . 1 2 98 98 ARG CB C 13 29.328 . . . . . . . . 98 R CB . 27248 1 496 . 1 2 98 98 ARG N N 15 122.406 . . . . . . . . 98 R N . 27248 1 497 . 1 2 99 99 ASP H H 1 8.395 . . . . . . . . 99 D HN . 27248 1 498 . 1 2 99 99 ASP C C 13 173.897 . . . . . . . . 99 D C . 27248 1 499 . 1 2 99 99 ASP CB C 13 40.944 . . . . . . . . 99 D CB . 27248 1 500 . 1 2 99 99 ASP N N 15 120.137 . . . . . . . . 99 D N . 27248 1 501 . 1 2 100 100 MET H H 1 8.087 . . . . . . . . 100 M HN . 27248 1 502 . 1 2 100 100 MET C C 13 178.874 . . . . . . . . 100 M C . 27248 1 503 . 1 2 100 100 MET CB C 13 36.218 . . . . . . . . 100 M CB . 27248 1 504 . 1 2 100 100 MET N N 15 123.294 . . . . . . . . 100 M N . 27248 1 stop_ save_