data_51098 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51098 _Entry.Title ; Backbone and methyl resonance assignments of beta-2 microglobulin in complex with HLA-B*44:05/EEFGRAFSF ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-23 _Entry.Accession_date 2021-09-23 _Entry.Last_release_date 2021-09-23 _Entry.Original_release_date 2021-09-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Hau Truong . V. . 0000-0002-0059-2793 51098 2 Nikolaos Sgourakis . G. . 0000-0003-3655-3902 51098 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51098 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 294 51098 '15N chemical shifts' 88 51098 '1H chemical shifts' 166 51098 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-10-12 . original BMRB . 51098 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51097 'Free Human Beta-2 microglobulin backbone and methyl assignment' 51098 BMRB 51099 'human beta-2 microglobulin in complex with HLA-B*44:05/EEFGRC methyls' 51098 BMRB 51100 'HLA-B*44:05, 6mer, and tapasin complex' 51098 BMRB 51101 'HLA-A*02:01/MART-1 Backbone Assignments' 51098 PDB 1SYV 'Hb2m with HLA-B*44:05 + EEFGRAFSF' 51098 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51098 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36115831 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural mechanism of tapasin-mediated MHC-I peptide loading in antigen presentation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5470 _Citation.Page_last 5470 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jiansheng Jiang J. . . . 51098 1 2 Daniel Taylor D. K. . . 51098 1 3 Ellen Kim E. J. . . 51098 1 4 Lisa Boyd L. F. . . 51098 1 5 Javeed Ahmad J. . . . 51098 1 6 Michael Mage M. G. . . 51098 1 7 Hau Truong H. V. . . 51098 1 8 Claire Woodward C. H. . . 51098 1 9 Nikolaos Sgourakis N. G. . . 51098 1 10 Peter Cresswell P. . . . 51098 1 11 David Margulies D. H. . . 51098 1 12 Kannan Natarajan K. . . . 51098 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51098 _Assembly.ID 1 _Assembly.Name 'Class I Major Histocompatibility Complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HLA-B*44:05 1 $entity_1 . . no native no no . . . 51098 1 2 'beta-2 microglobulin' 2 $entity_2 . . yes native no no . . . 51098 1 3 peptide 3 $entity_3 . . no native no no . . . 51098 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 102 102 SG . 1 . 1 CYS 165 165 SG . . . 101 CYS SG . . . 164 CYS SG 51098 1 2 disulfide single . 1 . 1 CYS 204 204 SG . 1 . 1 CYS 260 260 SG . . . 203 CYS SG . . . 259 CYS SG 51098 1 3 disulfide single . 2 . 2 CYS 26 26 SG . 2 . 2 CYS 81 81 SG . . . 25 CYS SG . . . 80 CYS SG 51098 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51098 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSHSMRYFYTAMSRPGRGE PRFITVGYVDDTLFVRFDSD ATSPRKEPRAPWIEQEGPEY WDRETQISKTNTQTYRENLR TALRYYNQSEAGSHIIQRMY GCDVGPDGRLLRGYDQYAYD GKDYIALNEDLSSWTAADTA AQITQRKWEAARVAEQDRAY LEGLCVESLRRYLENGKETL QRADPPKTHVTHHPISDHEV TLRCWALGFYPAEITLTWQR DGEDQTQDTELVETRPAGDR TFQKWAAVVVPSGEEQRYTC HVQHEGLPKPLTLRWEP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 277 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 32117.57 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 MET . 51098 1 2 1 GLY . 51098 1 3 2 SER . 51098 1 4 3 HIS . 51098 1 5 4 SER . 51098 1 6 5 MET . 51098 1 7 6 ARG . 51098 1 8 7 TYR . 51098 1 9 8 PHE . 51098 1 10 9 TYR . 51098 1 11 10 THR . 51098 1 12 11 ALA . 51098 1 13 12 MET . 51098 1 14 13 SER . 51098 1 15 14 ARG . 51098 1 16 15 PRO . 51098 1 17 16 GLY . 51098 1 18 17 ARG . 51098 1 19 18 GLY . 51098 1 20 19 GLU . 51098 1 21 20 PRO . 51098 1 22 21 ARG . 51098 1 23 22 PHE . 51098 1 24 23 ILE . 51098 1 25 24 THR . 51098 1 26 25 VAL . 51098 1 27 26 GLY . 51098 1 28 27 TYR . 51098 1 29 28 VAL . 51098 1 30 29 ASP . 51098 1 31 30 ASP . 51098 1 32 31 THR . 51098 1 33 32 LEU . 51098 1 34 33 PHE . 51098 1 35 34 VAL . 51098 1 36 35 ARG . 51098 1 37 36 PHE . 51098 1 38 37 ASP . 51098 1 39 38 SER . 51098 1 40 39 ASP . 51098 1 41 40 ALA . 51098 1 42 41 THR . 51098 1 43 42 SER . 51098 1 44 43 PRO . 51098 1 45 44 ARG . 51098 1 46 45 LYS . 51098 1 47 46 GLU . 51098 1 48 47 PRO . 51098 1 49 48 ARG . 51098 1 50 49 ALA . 51098 1 51 50 PRO . 51098 1 52 51 TRP . 51098 1 53 52 ILE . 51098 1 54 53 GLU . 51098 1 55 54 GLN . 51098 1 56 55 GLU . 51098 1 57 56 GLY . 51098 1 58 57 PRO . 51098 1 59 58 GLU . 51098 1 60 59 TYR . 51098 1 61 60 TRP . 51098 1 62 61 ASP . 51098 1 63 62 ARG . 51098 1 64 63 GLU . 51098 1 65 64 THR . 51098 1 66 65 GLN . 51098 1 67 66 ILE . 51098 1 68 67 SER . 51098 1 69 68 LYS . 51098 1 70 69 THR . 51098 1 71 70 ASN . 51098 1 72 71 THR . 51098 1 73 72 GLN . 51098 1 74 73 THR . 51098 1 75 74 TYR . 51098 1 76 75 ARG . 51098 1 77 76 GLU . 51098 1 78 77 ASN . 51098 1 79 78 LEU . 51098 1 80 79 ARG . 51098 1 81 80 THR . 51098 1 82 81 ALA . 51098 1 83 82 LEU . 51098 1 84 83 ARG . 51098 1 85 84 TYR . 51098 1 86 85 TYR . 51098 1 87 86 ASN . 51098 1 88 87 GLN . 51098 1 89 88 SER . 51098 1 90 89 GLU . 51098 1 91 90 ALA . 51098 1 92 91 GLY . 51098 1 93 92 SER . 51098 1 94 93 HIS . 51098 1 95 94 ILE . 51098 1 96 95 ILE . 51098 1 97 96 GLN . 51098 1 98 97 ARG . 51098 1 99 98 MET . 51098 1 100 99 TYR . 51098 1 101 100 GLY . 51098 1 102 101 CYS . 51098 1 103 102 ASP . 51098 1 104 103 VAL . 51098 1 105 104 GLY . 51098 1 106 105 PRO . 51098 1 107 106 ASP . 51098 1 108 107 GLY . 51098 1 109 108 ARG . 51098 1 110 109 LEU . 51098 1 111 110 LEU . 51098 1 112 111 ARG . 51098 1 113 112 GLY . 51098 1 114 113 TYR . 51098 1 115 114 ASP . 51098 1 116 115 GLN . 51098 1 117 116 TYR . 51098 1 118 117 ALA . 51098 1 119 118 TYR . 51098 1 120 119 ASP . 51098 1 121 120 GLY . 51098 1 122 121 LYS . 51098 1 123 122 ASP . 51098 1 124 123 TYR . 51098 1 125 124 ILE . 51098 1 126 125 ALA . 51098 1 127 126 LEU . 51098 1 128 127 ASN . 51098 1 129 128 GLU . 51098 1 130 129 ASP . 51098 1 131 130 LEU . 51098 1 132 131 SER . 51098 1 133 132 SER . 51098 1 134 133 TRP . 51098 1 135 134 THR . 51098 1 136 135 ALA . 51098 1 137 136 ALA . 51098 1 138 137 ASP . 51098 1 139 138 THR . 51098 1 140 139 ALA . 51098 1 141 140 ALA . 51098 1 142 141 GLN . 51098 1 143 142 ILE . 51098 1 144 143 THR . 51098 1 145 144 GLN . 51098 1 146 145 ARG . 51098 1 147 146 LYS . 51098 1 148 147 TRP . 51098 1 149 148 GLU . 51098 1 150 149 ALA . 51098 1 151 150 ALA . 51098 1 152 151 ARG . 51098 1 153 152 VAL . 51098 1 154 153 ALA . 51098 1 155 154 GLU . 51098 1 156 155 GLN . 51098 1 157 156 ASP . 51098 1 158 157 ARG . 51098 1 159 158 ALA . 51098 1 160 159 TYR . 51098 1 161 160 LEU . 51098 1 162 161 GLU . 51098 1 163 162 GLY . 51098 1 164 163 LEU . 51098 1 165 164 CYS . 51098 1 166 165 VAL . 51098 1 167 166 GLU . 51098 1 168 167 SER . 51098 1 169 168 LEU . 51098 1 170 169 ARG . 51098 1 171 170 ARG . 51098 1 172 171 TYR . 51098 1 173 172 LEU . 51098 1 174 173 GLU . 51098 1 175 174 ASN . 51098 1 176 175 GLY . 51098 1 177 176 LYS . 51098 1 178 177 GLU . 51098 1 179 178 THR . 51098 1 180 179 LEU . 51098 1 181 180 GLN . 51098 1 182 181 ARG . 51098 1 183 182 ALA . 51098 1 184 183 ASP . 51098 1 185 184 PRO . 51098 1 186 185 PRO . 51098 1 187 186 LYS . 51098 1 188 187 THR . 51098 1 189 188 HIS . 51098 1 190 189 VAL . 51098 1 191 190 THR . 51098 1 192 191 HIS . 51098 1 193 192 HIS . 51098 1 194 193 PRO . 51098 1 195 194 ILE . 51098 1 196 195 SER . 51098 1 197 196 ASP . 51098 1 198 197 HIS . 51098 1 199 198 GLU . 51098 1 200 199 VAL . 51098 1 201 200 THR . 51098 1 202 201 LEU . 51098 1 203 202 ARG . 51098 1 204 203 CYS . 51098 1 205 204 TRP . 51098 1 206 205 ALA . 51098 1 207 206 LEU . 51098 1 208 207 GLY . 51098 1 209 208 PHE . 51098 1 210 209 TYR . 51098 1 211 210 PRO . 51098 1 212 211 ALA . 51098 1 213 212 GLU . 51098 1 214 213 ILE . 51098 1 215 214 THR . 51098 1 216 215 LEU . 51098 1 217 216 THR . 51098 1 218 217 TRP . 51098 1 219 218 GLN . 51098 1 220 219 ARG . 51098 1 221 220 ASP . 51098 1 222 221 GLY . 51098 1 223 222 GLU . 51098 1 224 223 ASP . 51098 1 225 224 GLN . 51098 1 226 225 THR . 51098 1 227 226 GLN . 51098 1 228 227 ASP . 51098 1 229 228 THR . 51098 1 230 229 GLU . 51098 1 231 230 LEU . 51098 1 232 231 VAL . 51098 1 233 232 GLU . 51098 1 234 233 THR . 51098 1 235 234 ARG . 51098 1 236 235 PRO . 51098 1 237 236 ALA . 51098 1 238 237 GLY . 51098 1 239 238 ASP . 51098 1 240 239 ARG . 51098 1 241 240 THR . 51098 1 242 241 PHE . 51098 1 243 242 GLN . 51098 1 244 243 LYS . 51098 1 245 244 TRP . 51098 1 246 245 ALA . 51098 1 247 246 ALA . 51098 1 248 247 VAL . 51098 1 249 248 VAL . 51098 1 250 249 VAL . 51098 1 251 250 PRO . 51098 1 252 251 SER . 51098 1 253 252 GLY . 51098 1 254 253 GLU . 51098 1 255 254 GLU . 51098 1 256 255 GLN . 51098 1 257 256 ARG . 51098 1 258 257 TYR . 51098 1 259 258 THR . 51098 1 260 259 CYS . 51098 1 261 260 HIS . 51098 1 262 261 VAL . 51098 1 263 262 GLN . 51098 1 264 263 HIS . 51098 1 265 264 GLU . 51098 1 266 265 GLY . 51098 1 267 266 LEU . 51098 1 268 267 PRO . 51098 1 269 268 LYS . 51098 1 270 269 PRO . 51098 1 271 270 LEU . 51098 1 272 271 THR . 51098 1 273 272 LEU . 51098 1 274 273 ARG . 51098 1 275 274 TRP . 51098 1 276 275 GLU . 51098 1 277 276 PRO . 51098 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 51098 1 . GLY 2 2 51098 1 . SER 3 3 51098 1 . HIS 4 4 51098 1 . SER 5 5 51098 1 . MET 6 6 51098 1 . ARG 7 7 51098 1 . TYR 8 8 51098 1 . PHE 9 9 51098 1 . TYR 10 10 51098 1 . THR 11 11 51098 1 . ALA 12 12 51098 1 . MET 13 13 51098 1 . SER 14 14 51098 1 . ARG 15 15 51098 1 . PRO 16 16 51098 1 . GLY 17 17 51098 1 . ARG 18 18 51098 1 . GLY 19 19 51098 1 . GLU 20 20 51098 1 . PRO 21 21 51098 1 . ARG 22 22 51098 1 . PHE 23 23 51098 1 . ILE 24 24 51098 1 . THR 25 25 51098 1 . VAL 26 26 51098 1 . GLY 27 27 51098 1 . TYR 28 28 51098 1 . VAL 29 29 51098 1 . ASP 30 30 51098 1 . ASP 31 31 51098 1 . THR 32 32 51098 1 . LEU 33 33 51098 1 . PHE 34 34 51098 1 . VAL 35 35 51098 1 . ARG 36 36 51098 1 . PHE 37 37 51098 1 . ASP 38 38 51098 1 . SER 39 39 51098 1 . ASP 40 40 51098 1 . ALA 41 41 51098 1 . THR 42 42 51098 1 . SER 43 43 51098 1 . PRO 44 44 51098 1 . ARG 45 45 51098 1 . LYS 46 46 51098 1 . GLU 47 47 51098 1 . PRO 48 48 51098 1 . ARG 49 49 51098 1 . ALA 50 50 51098 1 . PRO 51 51 51098 1 . TRP 52 52 51098 1 . ILE 53 53 51098 1 . GLU 54 54 51098 1 . GLN 55 55 51098 1 . GLU 56 56 51098 1 . GLY 57 57 51098 1 . PRO 58 58 51098 1 . GLU 59 59 51098 1 . TYR 60 60 51098 1 . TRP 61 61 51098 1 . ASP 62 62 51098 1 . ARG 63 63 51098 1 . GLU 64 64 51098 1 . THR 65 65 51098 1 . GLN 66 66 51098 1 . ILE 67 67 51098 1 . SER 68 68 51098 1 . LYS 69 69 51098 1 . THR 70 70 51098 1 . ASN 71 71 51098 1 . THR 72 72 51098 1 . GLN 73 73 51098 1 . THR 74 74 51098 1 . TYR 75 75 51098 1 . ARG 76 76 51098 1 . GLU 77 77 51098 1 . ASN 78 78 51098 1 . LEU 79 79 51098 1 . ARG 80 80 51098 1 . THR 81 81 51098 1 . ALA 82 82 51098 1 . LEU 83 83 51098 1 . ARG 84 84 51098 1 . TYR 85 85 51098 1 . TYR 86 86 51098 1 . ASN 87 87 51098 1 . GLN 88 88 51098 1 . SER 89 89 51098 1 . GLU 90 90 51098 1 . ALA 91 91 51098 1 . GLY 92 92 51098 1 . SER 93 93 51098 1 . HIS 94 94 51098 1 . ILE 95 95 51098 1 . ILE 96 96 51098 1 . GLN 97 97 51098 1 . ARG 98 98 51098 1 . MET 99 99 51098 1 . TYR 100 100 51098 1 . GLY 101 101 51098 1 . CYS 102 102 51098 1 . ASP 103 103 51098 1 . VAL 104 104 51098 1 . GLY 105 105 51098 1 . PRO 106 106 51098 1 . ASP 107 107 51098 1 . GLY 108 108 51098 1 . ARG 109 109 51098 1 . LEU 110 110 51098 1 . LEU 111 111 51098 1 . ARG 112 112 51098 1 . GLY 113 113 51098 1 . TYR 114 114 51098 1 . ASP 115 115 51098 1 . GLN 116 116 51098 1 . TYR 117 117 51098 1 . ALA 118 118 51098 1 . TYR 119 119 51098 1 . ASP 120 120 51098 1 . GLY 121 121 51098 1 . LYS 122 122 51098 1 . ASP 123 123 51098 1 . TYR 124 124 51098 1 . ILE 125 125 51098 1 . ALA 126 126 51098 1 . LEU 127 127 51098 1 . ASN 128 128 51098 1 . GLU 129 129 51098 1 . ASP 130 130 51098 1 . LEU 131 131 51098 1 . SER 132 132 51098 1 . SER 133 133 51098 1 . TRP 134 134 51098 1 . THR 135 135 51098 1 . ALA 136 136 51098 1 . ALA 137 137 51098 1 . ASP 138 138 51098 1 . THR 139 139 51098 1 . ALA 140 140 51098 1 . ALA 141 141 51098 1 . GLN 142 142 51098 1 . ILE 143 143 51098 1 . THR 144 144 51098 1 . GLN 145 145 51098 1 . ARG 146 146 51098 1 . LYS 147 147 51098 1 . TRP 148 148 51098 1 . GLU 149 149 51098 1 . ALA 150 150 51098 1 . ALA 151 151 51098 1 . ARG 152 152 51098 1 . VAL 153 153 51098 1 . ALA 154 154 51098 1 . GLU 155 155 51098 1 . GLN 156 156 51098 1 . ASP 157 157 51098 1 . ARG 158 158 51098 1 . ALA 159 159 51098 1 . TYR 160 160 51098 1 . LEU 161 161 51098 1 . GLU 162 162 51098 1 . GLY 163 163 51098 1 . LEU 164 164 51098 1 . CYS 165 165 51098 1 . VAL 166 166 51098 1 . GLU 167 167 51098 1 . SER 168 168 51098 1 . LEU 169 169 51098 1 . ARG 170 170 51098 1 . ARG 171 171 51098 1 . TYR 172 172 51098 1 . LEU 173 173 51098 1 . GLU 174 174 51098 1 . ASN 175 175 51098 1 . GLY 176 176 51098 1 . LYS 177 177 51098 1 . GLU 178 178 51098 1 . THR 179 179 51098 1 . LEU 180 180 51098 1 . GLN 181 181 51098 1 . ARG 182 182 51098 1 . ALA 183 183 51098 1 . ASP 184 184 51098 1 . PRO 185 185 51098 1 . PRO 186 186 51098 1 . LYS 187 187 51098 1 . THR 188 188 51098 1 . HIS 189 189 51098 1 . VAL 190 190 51098 1 . THR 191 191 51098 1 . HIS 192 192 51098 1 . HIS 193 193 51098 1 . PRO 194 194 51098 1 . ILE 195 195 51098 1 . SER 196 196 51098 1 . ASP 197 197 51098 1 . HIS 198 198 51098 1 . GLU 199 199 51098 1 . VAL 200 200 51098 1 . THR 201 201 51098 1 . LEU 202 202 51098 1 . ARG 203 203 51098 1 . CYS 204 204 51098 1 . TRP 205 205 51098 1 . ALA 206 206 51098 1 . LEU 207 207 51098 1 . GLY 208 208 51098 1 . PHE 209 209 51098 1 . TYR 210 210 51098 1 . PRO 211 211 51098 1 . ALA 212 212 51098 1 . GLU 213 213 51098 1 . ILE 214 214 51098 1 . THR 215 215 51098 1 . LEU 216 216 51098 1 . THR 217 217 51098 1 . TRP 218 218 51098 1 . GLN 219 219 51098 1 . ARG 220 220 51098 1 . ASP 221 221 51098 1 . GLY 222 222 51098 1 . GLU 223 223 51098 1 . ASP 224 224 51098 1 . GLN 225 225 51098 1 . THR 226 226 51098 1 . GLN 227 227 51098 1 . ASP 228 228 51098 1 . THR 229 229 51098 1 . GLU 230 230 51098 1 . LEU 231 231 51098 1 . VAL 232 232 51098 1 . GLU 233 233 51098 1 . THR 234 234 51098 1 . ARG 235 235 51098 1 . PRO 236 236 51098 1 . ALA 237 237 51098 1 . GLY 238 238 51098 1 . ASP 239 239 51098 1 . ARG 240 240 51098 1 . THR 241 241 51098 1 . PHE 242 242 51098 1 . GLN 243 243 51098 1 . LYS 244 244 51098 1 . TRP 245 245 51098 1 . ALA 246 246 51098 1 . ALA 247 247 51098 1 . VAL 248 248 51098 1 . VAL 249 249 51098 1 . VAL 250 250 51098 1 . PRO 251 251 51098 1 . SER 252 252 51098 1 . GLY 253 253 51098 1 . GLU 254 254 51098 1 . GLU 255 255 51098 1 . GLN 256 256 51098 1 . ARG 257 257 51098 1 . TYR 258 258 51098 1 . THR 259 259 51098 1 . CYS 260 260 51098 1 . HIS 261 261 51098 1 . VAL 262 262 51098 1 . GLN 263 263 51098 1 . HIS 264 264 51098 1 . GLU 265 265 51098 1 . GLY 266 266 51098 1 . LEU 267 267 51098 1 . PRO 268 268 51098 1 . LYS 269 269 51098 1 . PRO 270 270 51098 1 . LEU 271 271 51098 1 . THR 272 272 51098 1 . LEU 273 273 51098 1 . ARG 274 274 51098 1 . TRP 275 275 51098 1 . GLU 276 276 51098 1 . PRO 277 277 51098 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51098 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MIQRTPKIQVYSRHPAENGK SNFLNCYVSGFHPSDIEVDL LKNGERIEKVEHSDLSFSKD WSFYLLYYTEFTPTEKDEYA CRVNHVTLSQPKIVKWDRDM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 100 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 MET . 51098 2 2 1 ILE . 51098 2 3 2 GLN . 51098 2 4 3 ARG . 51098 2 5 4 THR . 51098 2 6 5 PRO . 51098 2 7 6 LYS . 51098 2 8 7 ILE . 51098 2 9 8 GLN . 51098 2 10 9 VAL . 51098 2 11 10 TYR . 51098 2 12 11 SER . 51098 2 13 12 ARG . 51098 2 14 13 HIS . 51098 2 15 14 PRO . 51098 2 16 15 ALA . 51098 2 17 16 GLU . 51098 2 18 17 ASN . 51098 2 19 18 GLY . 51098 2 20 19 LYS . 51098 2 21 20 SER . 51098 2 22 21 ASN . 51098 2 23 22 PHE . 51098 2 24 23 LEU . 51098 2 25 24 ASN . 51098 2 26 25 CYS . 51098 2 27 26 TYR . 51098 2 28 27 VAL . 51098 2 29 28 SER . 51098 2 30 29 GLY . 51098 2 31 30 PHE . 51098 2 32 31 HIS . 51098 2 33 32 PRO . 51098 2 34 33 SER . 51098 2 35 34 ASP . 51098 2 36 35 ILE . 51098 2 37 36 GLU . 51098 2 38 37 VAL . 51098 2 39 38 ASP . 51098 2 40 39 LEU . 51098 2 41 40 LEU . 51098 2 42 41 LYS . 51098 2 43 42 ASN . 51098 2 44 43 GLY . 51098 2 45 44 GLU . 51098 2 46 45 ARG . 51098 2 47 46 ILE . 51098 2 48 47 GLU . 51098 2 49 48 LYS . 51098 2 50 49 VAL . 51098 2 51 50 GLU . 51098 2 52 51 HIS . 51098 2 53 52 SER . 51098 2 54 53 ASP . 51098 2 55 54 LEU . 51098 2 56 55 SER . 51098 2 57 56 PHE . 51098 2 58 57 SER . 51098 2 59 58 LYS . 51098 2 60 59 ASP . 51098 2 61 60 TRP . 51098 2 62 61 SER . 51098 2 63 62 PHE . 51098 2 64 63 TYR . 51098 2 65 64 LEU . 51098 2 66 65 LEU . 51098 2 67 66 TYR . 51098 2 68 67 TYR . 51098 2 69 68 THR . 51098 2 70 69 GLU . 51098 2 71 70 PHE . 51098 2 72 71 THR . 51098 2 73 72 PRO . 51098 2 74 73 THR . 51098 2 75 74 GLU . 51098 2 76 75 LYS . 51098 2 77 76 ASP . 51098 2 78 77 GLU . 51098 2 79 78 TYR . 51098 2 80 79 ALA . 51098 2 81 80 CYS . 51098 2 82 81 ARG . 51098 2 83 82 VAL . 51098 2 84 83 ASN . 51098 2 85 84 HIS . 51098 2 86 85 VAL . 51098 2 87 86 THR . 51098 2 88 87 LEU . 51098 2 89 88 SER . 51098 2 90 89 GLN . 51098 2 91 90 PRO . 51098 2 92 91 LYS . 51098 2 93 92 ILE . 51098 2 94 93 VAL . 51098 2 95 94 LYS . 51098 2 96 95 TRP . 51098 2 97 96 ASP . 51098 2 98 97 ARG . 51098 2 99 98 ASP . 51098 2 100 99 MET . 51098 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 51098 2 . ILE 2 2 51098 2 . GLN 3 3 51098 2 . ARG 4 4 51098 2 . THR 5 5 51098 2 . PRO 6 6 51098 2 . LYS 7 7 51098 2 . ILE 8 8 51098 2 . GLN 9 9 51098 2 . VAL 10 10 51098 2 . TYR 11 11 51098 2 . SER 12 12 51098 2 . ARG 13 13 51098 2 . HIS 14 14 51098 2 . PRO 15 15 51098 2 . ALA 16 16 51098 2 . GLU 17 17 51098 2 . ASN 18 18 51098 2 . GLY 19 19 51098 2 . LYS 20 20 51098 2 . SER 21 21 51098 2 . ASN 22 22 51098 2 . PHE 23 23 51098 2 . LEU 24 24 51098 2 . ASN 25 25 51098 2 . CYS 26 26 51098 2 . TYR 27 27 51098 2 . VAL 28 28 51098 2 . SER 29 29 51098 2 . GLY 30 30 51098 2 . PHE 31 31 51098 2 . HIS 32 32 51098 2 . PRO 33 33 51098 2 . SER 34 34 51098 2 . ASP 35 35 51098 2 . ILE 36 36 51098 2 . GLU 37 37 51098 2 . VAL 38 38 51098 2 . ASP 39 39 51098 2 . LEU 40 40 51098 2 . LEU 41 41 51098 2 . LYS 42 42 51098 2 . ASN 43 43 51098 2 . GLY 44 44 51098 2 . GLU 45 45 51098 2 . ARG 46 46 51098 2 . ILE 47 47 51098 2 . GLU 48 48 51098 2 . LYS 49 49 51098 2 . VAL 50 50 51098 2 . GLU 51 51 51098 2 . HIS 52 52 51098 2 . SER 53 53 51098 2 . ASP 54 54 51098 2 . LEU 55 55 51098 2 . SER 56 56 51098 2 . PHE 57 57 51098 2 . SER 58 58 51098 2 . LYS 59 59 51098 2 . ASP 60 60 51098 2 . TRP 61 61 51098 2 . SER 62 62 51098 2 . PHE 63 63 51098 2 . TYR 64 64 51098 2 . LEU 65 65 51098 2 . LEU 66 66 51098 2 . TYR 67 67 51098 2 . TYR 68 68 51098 2 . THR 69 69 51098 2 . GLU 70 70 51098 2 . PHE 71 71 51098 2 . THR 72 72 51098 2 . PRO 73 73 51098 2 . THR 74 74 51098 2 . GLU 75 75 51098 2 . LYS 76 76 51098 2 . ASP 77 77 51098 2 . GLU 78 78 51098 2 . TYR 79 79 51098 2 . ALA 80 80 51098 2 . CYS 81 81 51098 2 . ARG 82 82 51098 2 . VAL 83 83 51098 2 . ASN 84 84 51098 2 . HIS 85 85 51098 2 . VAL 86 86 51098 2 . THR 87 87 51098 2 . LEU 88 88 51098 2 . SER 89 89 51098 2 . GLN 90 90 51098 2 . PRO 91 91 51098 2 . LYS 92 92 51098 2 . ILE 93 93 51098 2 . VAL 94 94 51098 2 . LYS 95 95 51098 2 . TRP 96 96 51098 2 . ASP 97 97 51098 2 . ARG 98 98 51098 2 . ASP 99 99 51098 2 . MET 100 100 51098 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 51098 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EEFGRAFSF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLU . 51098 3 2 . GLU . 51098 3 3 . PHE . 51098 3 4 . GLY . 51098 3 5 . ARG . 51098 3 6 . ALA . 51098 3 7 . PHE . 51098 3 8 . SER . 51098 3 9 . PHE . 51098 3 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLU 1 1 51098 3 . GLU 2 2 51098 3 . PHE 3 3 51098 3 . GLY 4 4 51098 3 . ARG 5 5 51098 3 . ALA 6 6 51098 3 . PHE 7 7 51098 3 . SER 8 8 51098 3 . PHE 9 9 51098 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51098 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51098 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51098 1 3 3 $entity_3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51098 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51098 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21DE3 . . plasmid . . pet22B+ . . . 51098 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21DE3 . . plasmid . . pet22B+ . . . 51098 1 3 3 $entity_3 . 'obtained from a vendor' . . . . . . . . . plasmid . . . . . . 51098 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51098 _Sample.ID 1 _Sample.Name HLA-B*44:05/9mer/hb2m _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The buffer for the system is 20 mM sodium phosphate pH 7.5 with 50 mM sodium chloride. The sample was prepared with 1X Roche protease inhibitor, 1.6 mM sodium azide, and 5mM EDTA. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Human Beta-2 microglobulin' '[U-13C; U-15N; U-2H; 99% 1HD-Ile,Leu; 99% 1HG-Val]' . . 2 $entity_2 . . 500 . . uM . . . . 51098 1 2 HLA-B*44:05 'natural abundance' . . 1 $entity_1 . . 500 . . uM . . . . 51098 1 3 Peptide 'natural abundance' . . 3 $entity_3 . . 500 . . uM . . . . 51098 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51098 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51098 1 6 'sodium azide' 'natural abundance' . . . . . . 1.6 . . mM . . . . 51098 1 7 EDTA 'natural abundance' . . . . . . 5 . . mM . . . . 51098 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51098 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard phosphate buffer' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 51098 1 pH 7.2 . pH 51098 1 pressure 1 . atm 51098 1 temperature 298 . K 51098 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51098 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51098 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51098 _Software.ID 2 _Software.Type . _Software.Name TALOS+ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51098 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51098 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51098 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51098 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'FOX CHASE 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51098 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51098 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51098 1 3 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51098 1 4 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51098 1 5 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51098 1 6 '3D 1H-13C NOESY aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51098 1 7 '3D HMCM(CGCBCA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51098 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51098 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical Shift Reference' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water 'methyl carbon' . . . . ppm 0 internal indirect 1 . . . . . 51098 1 H 1 water protons . . . . ppm 0 internal direct 1 . . . . . 51098 1 N 15 water nitrogen . . . . ppm 0 internal indirect 1 . . . . . 51098 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51098 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone Assignment' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 51098 1 2 '3D HNCO' . . . 51098 1 3 '3D HNCA' . . . 51098 1 4 '2D 1H-15N TROSY' . . . 51098 1 5 '2D 1H-13C HSQC' . . . 51098 1 6 '3D 1H-13C NOESY aliphatic' . . . 51098 1 7 '3D HMCM(CGCBCA)CO' . . . 51098 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51098 1 2 $software_2 . . 51098 1 3 $software_3 . . 51098 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 . 2 2 2 ILE HD11 H 1 0.754 . . 1 . . . . . 1 I QD1 . 51098 1 2 . 2 . 2 2 2 ILE HD12 H 1 0.754 . . 1 . . . . . 1 I QD1 . 51098 1 3 . 2 . 2 2 2 ILE HD13 H 1 0.754 . . 1 . . . . . 1 I QD1 . 51098 1 4 . 2 . 2 2 2 ILE C C 13 175.780 . . 1 . . . . . 1 I C . 51098 1 5 . 2 . 2 2 2 ILE CA C 13 59.432 . . 1 . . . . . 1 I CA . 51098 1 6 . 2 . 2 2 2 ILE CB C 13 37.812 . . 1 . . . . . 1 I CB . 51098 1 7 . 2 . 2 2 2 ILE CD1 C 13 12.032 . . 1 . . . . . 1 I CD1 . 51098 1 8 . 2 . 2 3 3 GLN H H 1 8.091 . . 1 . . . . . 2 Q HN . 51098 1 9 . 2 . 2 3 3 GLN C C 13 176.203 . . 1 . . . . . 2 Q C . 51098 1 10 . 2 . 2 3 3 GLN CA C 13 54.204 . . 1 . . . . . 2 Q CA . 51098 1 11 . 2 . 2 3 3 GLN CB C 13 30.025 . . 1 . . . . . 2 Q CB . 51098 1 12 . 2 . 2 3 3 GLN N N 15 122.887 . . 1 . . . . . 2 Q N . 51098 1 13 . 2 . 2 4 4 ARG H H 1 9.358 . . 1 . . . . . 3 R HN . 51098 1 14 . 2 . 2 4 4 ARG CA C 13 54.396 . . 1 . . . . . 3 R CA . 51098 1 15 . 2 . 2 4 4 ARG CB C 13 33.012 . . 1 . . . . . 3 R CB . 51098 1 16 . 2 . 2 4 4 ARG N N 15 123.718 . . 1 . . . . . 3 R N . 51098 1 17 . 2 . 2 6 6 PRO C C 13 177.283 . . 1 . . . . . 5 P C . 51098 1 18 . 2 . 2 6 6 PRO CA C 13 62.079 . . 1 . . . . . 5 P CA . 51098 1 19 . 2 . 2 7 7 LYS H H 1 9.145 . . 1 . . . . . 6 K HN . 51098 1 20 . 2 . 2 7 7 LYS C C 13 177.235 . . 1 . . . . . 6 K C . 51098 1 21 . 2 . 2 7 7 LYS CA C 13 55.241 . . 1 . . . . . 6 K CA . 51098 1 22 . 2 . 2 7 7 LYS CB C 13 31.543 . . 1 . . . . . 6 K CB . 51098 1 23 . 2 . 2 7 7 LYS N N 15 124.611 . . 1 . . . . . 6 K N . 51098 1 24 . 2 . 2 8 8 ILE H H 1 8.176 . . 1 . . . . . 7 I HN . 51098 1 25 . 2 . 2 8 8 ILE HD11 H 1 0.682 . . 1 . . . . . 7 I QD1 . 51098 1 26 . 2 . 2 8 8 ILE HD12 H 1 0.682 . . 1 . . . . . 7 I QD1 . 51098 1 27 . 2 . 2 8 8 ILE HD13 H 1 0.682 . . 1 . . . . . 7 I QD1 . 51098 1 28 . 2 . 2 8 8 ILE C C 13 176.791 . . 1 . . . . . 7 I C . 51098 1 29 . 2 . 2 8 8 ILE CA C 13 60.503 . . 1 . . . . . 7 I CA . 51098 1 30 . 2 . 2 8 8 ILE CB C 13 41.814 . . 1 . . . . . 7 I CB . 51098 1 31 . 2 . 2 8 8 ILE CD1 C 13 15.030 . . 1 . . . . . 7 I CD1 . 51098 1 32 . 2 . 2 8 8 ILE N N 15 122.399 . . 1 . . . . . 7 I N . 51098 1 33 . 2 . 2 9 9 GLN H H 1 8.779 . . 1 . . . . . 8 Q HN . 51098 1 34 . 2 . 2 9 9 GLN C C 13 174.458 . . 1 . . . . . 8 Q C . 51098 1 35 . 2 . 2 9 9 GLN CA C 13 55.582 . . 1 . . . . . 8 Q CA . 51098 1 36 . 2 . 2 9 9 GLN CB C 13 34.755 . . 1 . . . . . 8 Q CB . 51098 1 37 . 2 . 2 9 9 GLN N N 15 124.258 . . 1 . . . . . 8 Q N . 51098 1 38 . 2 . 2 10 10 VAL H H 1 9.232 . . 1 . . . . . 9 V HN . 51098 1 39 . 2 . 2 10 10 VAL HG11 H 1 0.975 . . 2 . . . . . 9 V QG1 . 51098 1 40 . 2 . 2 10 10 VAL HG12 H 1 0.975 . . 2 . . . . . 9 V QG1 . 51098 1 41 . 2 . 2 10 10 VAL HG13 H 1 0.975 . . 2 . . . . . 9 V QG1 . 51098 1 42 . 2 . 2 10 10 VAL HG21 H 1 0.995 . . 2 . . . . . 9 V QG2 . 51098 1 43 . 2 . 2 10 10 VAL HG22 H 1 0.995 . . 2 . . . . . 9 V QG2 . 51098 1 44 . 2 . 2 10 10 VAL HG23 H 1 0.995 . . 2 . . . . . 9 V QG2 . 51098 1 45 . 2 . 2 10 10 VAL C C 13 175.286 . . 1 . . . . . 9 V C . 51098 1 46 . 2 . 2 10 10 VAL CA C 13 59.731 . . 1 . . . . . 9 V CA . 51098 1 47 . 2 . 2 10 10 VAL CB C 13 33.818 . . 1 . . . . . 9 V CB . 51098 1 48 . 2 . 2 10 10 VAL CG1 C 13 20.448 . . 2 . . . . . 9 V CG1 . 51098 1 49 . 2 . 2 10 10 VAL CG2 C 13 23.779 . . 2 . . . . . 9 V CG2 . 51098 1 50 . 2 . 2 10 10 VAL N N 15 124.352 . . 1 . . . . . 9 V N . 51098 1 51 . 2 . 2 11 11 TYR H H 1 8.465 . . 1 . . . . . 10 Y HN . 51098 1 52 . 2 . 2 11 11 TYR C C 13 173.148 . . 1 . . . . . 10 Y C . 51098 1 53 . 2 . 2 11 11 TYR CA C 13 56.285 . . 1 . . . . . 10 Y CA . 51098 1 54 . 2 . 2 11 11 TYR CB C 13 37.264 . . 1 . . . . . 10 Y CB . 51098 1 55 . 2 . 2 11 11 TYR N N 15 123.657 . . 1 . . . . . 10 Y N . 51098 1 56 . 2 . 2 12 12 SER H H 1 8.844 . . 1 . . . . . 11 S HN . 51098 1 57 . 2 . 2 12 12 SER C C 13 176.258 . . 1 . . . . . 11 S C . 51098 1 58 . 2 . 2 12 12 SER CA C 13 55.582 . . 1 . . . . . 11 S CA . 51098 1 59 . 2 . 2 12 12 SER CB C 13 65.110 . . 1 . . . . . 11 S CB . 51098 1 60 . 2 . 2 12 12 SER N N 15 113.899 . . 1 . . . . . 11 S N . 51098 1 61 . 2 . 2 13 13 ARG H H 1 8.681 . . 1 . . . . . 12 R HN . 51098 1 62 . 2 . 2 13 13 ARG C C 13 174.859 . . 1 . . . . . 12 R C . 51098 1 63 . 2 . 2 13 13 ARG CA C 13 59.419 . . 1 . . . . . 12 R CA . 51098 1 64 . 2 . 2 13 13 ARG CB C 13 31.909 . . 1 . . . . . 12 R CB . 51098 1 65 . 2 . 2 13 13 ARG N N 15 123.114 . . 1 . . . . . 12 R N . 51098 1 66 . 2 . 2 14 14 HIS H H 1 8.094 . . 1 . . . . . 13 H HN . 51098 1 67 . 2 . 2 14 14 HIS CA C 13 51.909 . . 1 . . . . . 13 H CA . 51098 1 68 . 2 . 2 14 14 HIS CB C 13 29.979 . . 1 . . . . . 13 H CB . 51098 1 69 . 2 . 2 14 14 HIS N N 15 114.555 . . 1 . . . . . 13 H N . 51098 1 70 . 2 . 2 15 15 PRO C C 13 177.783 . . 1 . . . . . 14 P C . 51098 1 71 . 2 . 2 15 15 PRO CA C 13 63.373 . . 1 . . . . . 14 P CA . 51098 1 72 . 2 . 2 15 15 PRO CB C 13 30.285 . . 1 . . . . . 14 P CB . 51098 1 73 . 2 . 2 16 16 ALA H H 1 8.805 . . 1 . . . . . 15 A HN . 51098 1 74 . 2 . 2 16 16 ALA C C 13 177.638 . . 1 . . . . . 15 A C . 51098 1 75 . 2 . 2 16 16 ALA CA C 13 52.572 . . 1 . . . . . 15 A CA . 51098 1 76 . 2 . 2 16 16 ALA CB C 13 19.157 . . 1 . . . . . 15 A CB . 51098 1 77 . 2 . 2 16 16 ALA N N 15 127.800 . . 1 . . . . . 15 A N . 51098 1 78 . 2 . 2 17 17 GLU H H 1 8.829 . . 1 . . . . . 16 E HN . 51098 1 79 . 2 . 2 17 17 GLU C C 13 175.756 . . 1 . . . . . 16 E C . 51098 1 80 . 2 . 2 17 17 GLU CA C 13 54.265 . . 1 . . . . . 16 E CA . 51098 1 81 . 2 . 2 17 17 GLU CB C 13 31.769 . . 1 . . . . . 16 E CB . 51098 1 82 . 2 . 2 17 17 GLU N N 15 125.008 . . 1 . . . . . 16 E N . 51098 1 83 . 2 . 2 18 18 ASN H H 1 8.702 . . 1 . . . . . 17 N HN . 51098 1 84 . 2 . 2 18 18 ASN C C 13 178.310 . . 1 . . . . . 17 N C . 51098 1 85 . 2 . 2 18 18 ASN CA C 13 53.465 . . 1 . . . . . 17 N CA . 51098 1 86 . 2 . 2 18 18 ASN CB C 13 36.107 . . 1 . . . . . 17 N CB . 51098 1 87 . 2 . 2 18 18 ASN N N 15 123.776 . . 1 . . . . . 17 N N . 51098 1 88 . 2 . 2 19 19 GLY H H 1 8.717 . . 1 . . . . . 18 G HN . 51098 1 89 . 2 . 2 19 19 GLY C C 13 174.107 . . 1 . . . . . 18 G C . 51098 1 90 . 2 . 2 19 19 GLY CA C 13 44.603 . . 1 . . . . . 18 G CA . 51098 1 91 . 2 . 2 19 19 GLY N N 15 109.525 . . 1 . . . . . 18 G N . 51098 1 92 . 2 . 2 20 20 LYS H H 1 7.769 . . 1 . . . . . 19 K HN . 51098 1 93 . 2 . 2 20 20 LYS C C 13 176.054 . . 1 . . . . . 19 K C . 51098 1 94 . 2 . 2 20 20 LYS CA C 13 53.470 . . 1 . . . . . 19 K CA . 51098 1 95 . 2 . 2 20 20 LYS CB C 13 32.635 . . 1 . . . . . 19 K CB . 51098 1 96 . 2 . 2 20 20 LYS N N 15 122.107 . . 1 . . . . . 19 K N . 51098 1 97 . 2 . 2 21 21 SER H H 1 8.250 . . 1 . . . . . 20 S HN . 51098 1 98 . 2 . 2 21 21 SER C C 13 174.336 . . 1 . . . . . 20 S C . 51098 1 99 . 2 . 2 21 21 SER CA C 13 59.006 . . 1 . . . . . 20 S CA . 51098 1 100 . 2 . 2 21 21 SER CB C 13 62.226 . . 1 . . . . . 20 S CB . 51098 1 101 . 2 . 2 21 21 SER N N 15 120.773 . . 1 . . . . . 20 S N . 51098 1 102 . 2 . 2 22 22 ASN H H 1 8.790 . . 1 . . . . . 21 N HN . 51098 1 103 . 2 . 2 22 22 ASN C C 13 174.810 . . 1 . . . . . 21 N C . 51098 1 104 . 2 . 2 22 22 ASN CA C 13 50.756 . . 1 . . . . . 21 N CA . 51098 1 105 . 2 . 2 22 22 ASN CB C 13 41.714 . . 1 . . . . . 21 N CB . 51098 1 106 . 2 . 2 22 22 ASN N N 15 127.609 . . 1 . . . . . 21 N N . 51098 1 107 . 2 . 2 23 23 PHE H H 1 10.336 . . 1 . . . . . 22 F HN . 51098 1 108 . 2 . 2 23 23 PHE C C 13 173.753 . . 1 . . . . . 22 F C . 51098 1 109 . 2 . 2 23 23 PHE CA C 13 57.386 . . 1 . . . . . 22 F CA . 51098 1 110 . 2 . 2 23 23 PHE CB C 13 42.182 . . 1 . . . . . 22 F CB . 51098 1 111 . 2 . 2 23 23 PHE N N 15 121.320 . . 1 . . . . . 22 F N . 51098 1 112 . 2 . 2 24 24 LEU H H 1 8.780 . . 1 . . . . . 23 L HN . 51098 1 113 . 2 . 2 24 24 LEU HD11 H 1 -0.019 . . 2 . . . . . 23 L QD1 . 51098 1 114 . 2 . 2 24 24 LEU HD12 H 1 -0.019 . . 2 . . . . . 23 L QD1 . 51098 1 115 . 2 . 2 24 24 LEU HD13 H 1 -0.019 . . 2 . . . . . 23 L QD1 . 51098 1 116 . 2 . 2 24 24 LEU HD21 H 1 -0.683 . . 2 . . . . . 23 L QD2 . 51098 1 117 . 2 . 2 24 24 LEU HD22 H 1 -0.683 . . 2 . . . . . 23 L QD2 . 51098 1 118 . 2 . 2 24 24 LEU HD23 H 1 -0.683 . . 2 . . . . . 23 L QD2 . 51098 1 119 . 2 . 2 24 24 LEU C C 13 173.127 . . 1 . . . . . 23 L C . 51098 1 120 . 2 . 2 24 24 LEU CA C 13 52.625 . . 1 . . . . . 23 L CA . 51098 1 121 . 2 . 2 24 24 LEU CB C 13 39.786 . . 1 . . . . . 23 L CB . 51098 1 122 . 2 . 2 24 24 LEU CD1 C 13 26.122 . . 2 . . . . . 23 L CD1 . 51098 1 123 . 2 . 2 24 24 LEU CD2 C 13 20.251 . . 2 . . . . . 23 L CD2 . 51098 1 124 . 2 . 2 24 24 LEU N N 15 127.402 . . 1 . . . . . 23 L N . 51098 1 125 . 2 . 2 25 25 ASN H H 1 8.243 . . 1 . . . . . 24 N HN . 51098 1 126 . 2 . 2 25 25 ASN C C 13 174.607 . . 1 . . . . . 24 N C . 51098 1 127 . 2 . 2 25 25 ASN CA C 13 50.257 . . 1 . . . . . 24 N CA . 51098 1 128 . 2 . 2 25 25 ASN CB C 13 39.956 . . 1 . . . . . 24 N CB . 51098 1 129 . 2 . 2 25 25 ASN N N 15 122.640 . . 1 . . . . . 24 N N . 51098 1 130 . 2 . 2 26 26 CYS H H 1 9.466 . . 1 . . . . . 25 C HN . 51098 1 131 . 2 . 2 26 26 CYS C C 13 172.608 . . 1 . . . . . 25 C C . 51098 1 132 . 2 . 2 26 26 CYS N N 15 120.694 . . 1 . . . . . 25 C N . 51098 1 133 . 2 . 2 27 27 TYR H H 1 9.549 . . 1 . . . . . 26 Y HN . 51098 1 134 . 2 . 2 27 27 TYR C C 13 175.455 . . 1 . . . . . 26 Y C . 51098 1 135 . 2 . 2 27 27 TYR CA C 13 54.650 . . 1 . . . . . 26 Y CA . 51098 1 136 . 2 . 2 27 27 TYR CB C 13 41.827 . . 1 . . . . . 26 Y CB . 51098 1 137 . 2 . 2 27 27 TYR N N 15 129.835 . . 1 . . . . . 26 Y N . 51098 1 138 . 2 . 2 28 28 VAL H H 1 8.755 . . 1 . . . . . 27 V HN . 51098 1 139 . 2 . 2 28 28 VAL HG11 H 1 0.992 . . 2 . . . . . 27 V QG1 . 51098 1 140 . 2 . 2 28 28 VAL HG12 H 1 0.992 . . 2 . . . . . 27 V QG1 . 51098 1 141 . 2 . 2 28 28 VAL HG13 H 1 0.992 . . 2 . . . . . 27 V QG1 . 51098 1 142 . 2 . 2 28 28 VAL HG21 H 1 0.751 . . 2 . . . . . 27 V QG2 . 51098 1 143 . 2 . 2 28 28 VAL HG22 H 1 0.751 . . 2 . . . . . 27 V QG2 . 51098 1 144 . 2 . 2 28 28 VAL HG23 H 1 0.751 . . 2 . . . . . 27 V QG2 . 51098 1 145 . 2 . 2 28 28 VAL C C 13 175.018 . . 1 . . . . . 27 V C . 51098 1 146 . 2 . 2 28 28 VAL CA C 13 58.042 . . 1 . . . . . 27 V CA . 51098 1 147 . 2 . 2 28 28 VAL CB C 13 32.774 . . 1 . . . . . 27 V CB . 51098 1 148 . 2 . 2 28 28 VAL CG1 C 13 20.982 . . 2 . . . . . 27 V CG1 . 51098 1 149 . 2 . 2 28 28 VAL CG2 C 13 23.545 . . 2 . . . . . 27 V CG2 . 51098 1 150 . 2 . 2 28 28 VAL N N 15 126.907 . . 1 . . . . . 27 V N . 51098 1 151 . 2 . 2 29 29 SER H H 1 8.701 . . 1 . . . . . 28 S HN . 51098 1 152 . 2 . 2 29 29 SER C C 13 175.388 . . 1 . . . . . 28 S C . 51098 1 153 . 2 . 2 29 29 SER CA C 13 56.104 . . 1 . . . . . 28 S CA . 51098 1 154 . 2 . 2 29 29 SER CB C 13 65.723 . . 1 . . . . . 28 S CB . 51098 1 155 . 2 . 2 29 29 SER N N 15 117.577 . . 1 . . . . . 28 S N . 51098 1 156 . 2 . 2 30 30 GLY H H 1 8.231 . . 1 . . . . . 29 G HN . 51098 1 157 . 2 . 2 30 30 GLY C C 13 174.567 . . 1 . . . . . 29 G C . 51098 1 158 . 2 . 2 30 30 GLY CA C 13 45.624 . . 1 . . . . . 29 G CA . 51098 1 159 . 2 . 2 30 30 GLY N N 15 108.352 . . 1 . . . . . 29 G N . 51098 1 160 . 2 . 2 31 31 PHE H H 1 7.159 . . 1 . . . . . 30 F HN . 51098 1 161 . 2 . 2 31 31 PHE CA C 13 53.674 . . 1 . . . . . 30 F CA . 51098 1 162 . 2 . 2 31 31 PHE CB C 13 41.978 . . 1 . . . . . 30 F CB . 51098 1 163 . 2 . 2 31 31 PHE N N 15 111.313 . . 1 . . . . . 30 F N . 51098 1 164 . 2 . 2 34 34 SER C C 13 175.254 . . 1 . . . . . 33 S C . 51098 1 165 . 2 . 2 34 34 SER CB C 13 62.130 . . 1 . . . . . 33 S CB . 51098 1 166 . 2 . 2 35 35 ASP H H 1 7.539 . . 1 . . . . . 34 D HN . 51098 1 167 . 2 . 2 35 35 ASP C C 13 175.166 . . 1 . . . . . 34 D C . 51098 1 168 . 2 . 2 35 35 ASP CA C 13 54.866 . . 1 . . . . . 34 D CA . 51098 1 169 . 2 . 2 35 35 ASP CB C 13 39.469 . . 1 . . . . . 34 D CB . 51098 1 170 . 2 . 2 35 35 ASP N N 15 122.451 . . 1 . . . . . 34 D N . 51098 1 171 . 2 . 2 36 36 ILE H H 1 7.639 . . 1 . . . . . 35 I HN . 51098 1 172 . 2 . 2 36 36 ILE HD11 H 1 -0.530 . . 1 . . . . . 35 I QD1 . 51098 1 173 . 2 . 2 36 36 ILE HD12 H 1 -0.530 . . 1 . . . . . 35 I QD1 . 51098 1 174 . 2 . 2 36 36 ILE HD13 H 1 -0.530 . . 1 . . . . . 35 I QD1 . 51098 1 175 . 2 . 2 36 36 ILE C C 13 172.603 . . 1 . . . . . 35 I C . 51098 1 176 . 2 . 2 36 36 ILE CA C 13 60.044 . . 1 . . . . . 35 I CA . 51098 1 177 . 2 . 2 36 36 ILE CB C 13 39.851 . . 1 . . . . . 35 I CB . 51098 1 178 . 2 . 2 36 36 ILE CD1 C 13 12.752 . . 1 . . . . . 35 I CD1 . 51098 1 179 . 2 . 2 36 36 ILE N N 15 123.204 . . 1 . . . . . 35 I N . 51098 1 180 . 2 . 2 37 37 GLU H H 1 7.995 . . 1 . . . . . 36 E HN . 51098 1 181 . 2 . 2 37 37 GLU C C 13 175.039 . . 1 . . . . . 36 E C . 51098 1 182 . 2 . 2 37 37 GLU CA C 13 54.098 . . 1 . . . . . 36 E CA . 51098 1 183 . 2 . 2 37 37 GLU CB C 13 31.239 . . 1 . . . . . 36 E CB . 51098 1 184 . 2 . 2 37 37 GLU N N 15 126.599 . . 1 . . . . . 36 E N . 51098 1 185 . 2 . 2 38 38 VAL H H 1 7.639 . . 1 . . . . . 37 V HN . 51098 1 186 . 2 . 2 38 38 VAL HG11 H 1 0.197 . . 2 . . . . . 37 V QG1 . 51098 1 187 . 2 . 2 38 38 VAL HG12 H 1 0.197 . . 2 . . . . . 37 V QG1 . 51098 1 188 . 2 . 2 38 38 VAL HG13 H 1 0.197 . . 2 . . . . . 37 V QG1 . 51098 1 189 . 2 . 2 38 38 VAL HG21 H 1 0.384 . . 2 . . . . . 37 V QG2 . 51098 1 190 . 2 . 2 38 38 VAL HG22 H 1 0.384 . . 2 . . . . . 37 V QG2 . 51098 1 191 . 2 . 2 38 38 VAL HG23 H 1 0.384 . . 2 . . . . . 37 V QG2 . 51098 1 192 . 2 . 2 38 38 VAL C C 13 174.367 . . 1 . . . . . 37 V C . 51098 1 193 . 2 . 2 38 38 VAL CA C 13 60.086 . . 1 . . . . . 37 V CA . 51098 1 194 . 2 . 2 38 38 VAL CB C 13 32.781 . . 1 . . . . . 37 V CB . 51098 1 195 . 2 . 2 38 38 VAL CG1 C 13 21.588 . . 2 . . . . . 37 V CG1 . 51098 1 196 . 2 . 2 38 38 VAL CG2 C 13 21.863 . . 2 . . . . . 37 V CG2 . 51098 1 197 . 2 . 2 38 38 VAL N N 15 125.391 . . 1 . . . . . 37 V N . 51098 1 198 . 2 . 2 39 39 ASP H H 1 8.683 . . 1 . . . . . 38 D HN . 51098 1 199 . 2 . 2 39 39 ASP C C 13 175.077 . . 1 . . . . . 38 D C . 51098 1 200 . 2 . 2 39 39 ASP CA C 13 51.888 . . 1 . . . . . 38 D CA . 51098 1 201 . 2 . 2 39 39 ASP CB C 13 45.086 . . 1 . . . . . 38 D CB . 51098 1 202 . 2 . 2 39 39 ASP N N 15 123.425 . . 1 . . . . . 38 D N . 51098 1 203 . 2 . 2 40 40 LEU H H 1 8.861 . . 1 . . . . . 39 L HN . 51098 1 204 . 2 . 2 40 40 LEU HD21 H 1 0.704 . . 2 . . . . . 39 L QD2 . 51098 1 205 . 2 . 2 40 40 LEU HD22 H 1 0.704 . . 2 . . . . . 39 L QD2 . 51098 1 206 . 2 . 2 40 40 LEU HD23 H 1 0.704 . . 2 . . . . . 39 L QD2 . 51098 1 207 . 2 . 2 40 40 LEU C C 13 175.320 . . 1 . . . . . 39 L C . 51098 1 208 . 2 . 2 40 40 LEU CA C 13 52.879 . . 1 . . . . . 39 L CA . 51098 1 209 . 2 . 2 40 40 LEU CB C 13 42.627 . . 1 . . . . . 39 L CB . 51098 1 210 . 2 . 2 40 40 LEU CD2 C 13 26.066 . . 1 . . . . . 39 L CD2 . 51098 1 211 . 2 . 2 40 40 LEU N N 15 121.751 . . 1 . . . . . 39 L N . 51098 1 212 . 2 . 2 41 41 LEU H H 1 8.789 . . 1 . . . . . 40 L HN . 51098 1 213 . 2 . 2 41 41 LEU HD11 H 1 0.585 . . 2 . . . . . 40 L QD1 . 51098 1 214 . 2 . 2 41 41 LEU HD12 H 1 0.585 . . 2 . . . . . 40 L QD1 . 51098 1 215 . 2 . 2 41 41 LEU HD13 H 1 0.585 . . 2 . . . . . 40 L QD1 . 51098 1 216 . 2 . 2 41 41 LEU HD21 H 1 0.391 . . 2 . . . . . 40 L QD2 . 51098 1 217 . 2 . 2 41 41 LEU HD22 H 1 0.391 . . 2 . . . . . 40 L QD2 . 51098 1 218 . 2 . 2 41 41 LEU HD23 H 1 0.391 . . 2 . . . . . 40 L QD2 . 51098 1 219 . 2 . 2 41 41 LEU C C 13 176.193 . . 1 . . . . . 40 L C . 51098 1 220 . 2 . 2 41 41 LEU CA C 13 52.203 . . 1 . . . . . 40 L CA . 51098 1 221 . 2 . 2 41 41 LEU CB C 13 44.418 . . 1 . . . . . 40 L CB . 51098 1 222 . 2 . 2 41 41 LEU CD1 C 13 25.633 . . 2 . . . . . 40 L CD1 . 51098 1 223 . 2 . 2 41 41 LEU CD2 C 13 22.420 . . 2 . . . . . 40 L CD2 . 51098 1 224 . 2 . 2 41 41 LEU N N 15 120.755 . . 1 . . . . . 40 L N . 51098 1 225 . 2 . 2 42 42 LYS H H 1 8.666 . . 1 . . . . . 41 K HN . 51098 1 226 . 2 . 2 42 42 LYS C C 13 177.186 . . 1 . . . . . 41 K C . 51098 1 227 . 2 . 2 42 42 LYS CA C 13 53.582 . . 1 . . . . . 41 K CA . 51098 1 228 . 2 . 2 42 42 LYS CB C 13 33.175 . . 1 . . . . . 41 K CB . 51098 1 229 . 2 . 2 42 42 LYS N N 15 121.468 . . 1 . . . . . 41 K N . 51098 1 230 . 2 . 2 43 43 ASN H H 1 9.640 . . 1 . . . . . 42 N HN . 51098 1 231 . 2 . 2 43 43 ASN C C 13 176.429 . . 1 . . . . . 42 N C . 51098 1 232 . 2 . 2 43 43 ASN CA C 13 53.882 . . 1 . . . . . 42 N CA . 51098 1 233 . 2 . 2 43 43 ASN CB C 13 36.686 . . 1 . . . . . 42 N CB . 51098 1 234 . 2 . 2 43 43 ASN N N 15 128.907 . . 1 . . . . . 42 N N . 51098 1 235 . 2 . 2 44 44 GLY H H 1 8.733 . . 1 . . . . . 43 G HN . 51098 1 236 . 2 . 2 44 44 GLY C C 13 173.876 . . 1 . . . . . 43 G C . 51098 1 237 . 2 . 2 44 44 GLY CA C 13 44.606 . . 1 . . . . . 43 G CA . 51098 1 238 . 2 . 2 44 44 GLY N N 15 102.982 . . 1 . . . . . 43 G N . 51098 1 239 . 2 . 2 45 45 GLU H H 1 7.631 . . 1 . . . . . 44 E HN . 51098 1 240 . 2 . 2 45 45 GLU C C 13 176.515 . . 1 . . . . . 44 E C . 51098 1 241 . 2 . 2 45 45 GLU CA C 13 53.589 . . 1 . . . . . 44 E CA . 51098 1 242 . 2 . 2 45 45 GLU CB C 13 31.012 . . 1 . . . . . 44 E CB . 51098 1 243 . 2 . 2 45 45 GLU N N 15 121.299 . . 1 . . . . . 44 E N . 51098 1 244 . 2 . 2 46 46 ARG H H 1 8.573 . . 1 . . . . . 45 R HN . 51098 1 245 . 2 . 2 46 46 ARG C C 13 177.035 . . 1 . . . . . 45 R C . 51098 1 246 . 2 . 2 46 46 ARG CA C 13 56.942 . . 1 . . . . . 45 R CA . 51098 1 247 . 2 . 2 46 46 ARG CB C 13 29.494 . . 1 . . . . . 45 R CB . 51098 1 248 . 2 . 2 46 46 ARG N N 15 125.064 . . 1 . . . . . 45 R N . 51098 1 249 . 2 . 2 47 47 ILE H H 1 8.713 . . 1 . . . . . 46 I HN . 51098 1 250 . 2 . 2 47 47 ILE HD11 H 1 0.821 . . 1 . . . . . 46 I QD1 . 51098 1 251 . 2 . 2 47 47 ILE HD12 H 1 0.821 . . 1 . . . . . 46 I QD1 . 51098 1 252 . 2 . 2 47 47 ILE HD13 H 1 0.821 . . 1 . . . . . 46 I QD1 . 51098 1 253 . 2 . 2 47 47 ILE C C 13 176.825 . . 1 . . . . . 46 I C . 51098 1 254 . 2 . 2 47 47 ILE CA C 13 61.142 . . 1 . . . . . 46 I CA . 51098 1 255 . 2 . 2 47 47 ILE CB C 13 38.010 . . 1 . . . . . 46 I CB . 51098 1 256 . 2 . 2 47 47 ILE CD1 C 13 13.638 . . 1 . . . . . 46 I CD1 . 51098 1 257 . 2 . 2 47 47 ILE N N 15 129.468 . . 1 . . . . . 46 I N . 51098 1 258 . 2 . 2 48 48 GLU H H 1 8.361 . . 1 . . . . . 47 E HN . 51098 1 259 . 2 . 2 48 48 GLU C C 13 178.038 . . 1 . . . . . 47 E C . 51098 1 260 . 2 . 2 48 48 GLU CA C 13 57.817 . . 1 . . . . . 47 E CA . 51098 1 261 . 2 . 2 48 48 GLU CB C 13 29.666 . . 1 . . . . . 47 E CB . 51098 1 262 . 2 . 2 48 48 GLU N N 15 126.737 . . 1 . . . . . 47 E N . 51098 1 263 . 2 . 2 49 49 LYS H H 1 7.958 . . 1 . . . . . 48 K HN . 51098 1 264 . 2 . 2 49 49 LYS C C 13 175.302 . . 1 . . . . . 48 K C . 51098 1 265 . 2 . 2 49 49 LYS CA C 13 55.162 . . 1 . . . . . 48 K CA . 51098 1 266 . 2 . 2 49 49 LYS CB C 13 29.593 . . 1 . . . . . 48 K CB . 51098 1 267 . 2 . 2 49 49 LYS N N 15 119.849 . . 1 . . . . . 48 K N . 51098 1 268 . 2 . 2 50 50 VAL H H 1 7.708 . . 1 . . . . . 49 V HN . 51098 1 269 . 2 . 2 50 50 VAL HG21 H 1 0.978 . . 2 . . . . . 49 V QG2 . 51098 1 270 . 2 . 2 50 50 VAL HG22 H 1 0.978 . . 2 . . . . . 49 V QG2 . 51098 1 271 . 2 . 2 50 50 VAL HG23 H 1 0.978 . . 2 . . . . . 49 V QG2 . 51098 1 272 . 2 . 2 50 50 VAL C C 13 176.006 . . 1 . . . . . 49 V C . 51098 1 273 . 2 . 2 50 50 VAL CA C 13 60.731 . . 1 . . . . . 49 V CA . 51098 1 274 . 2 . 2 50 50 VAL CB C 13 33.876 . . 1 . . . . . 49 V CB . 51098 1 275 . 2 . 2 50 50 VAL CG2 C 13 22.107 . . 2 . . . . . 49 V CG2 . 51098 1 276 . 2 . 2 50 50 VAL N N 15 124.644 . . 1 . . . . . 49 V N . 51098 1 277 . 2 . 2 51 51 GLU H H 1 8.184 . . 1 . . . . . 50 E HN . 51098 1 278 . 2 . 2 51 51 GLU C C 13 174.695 . . 1 . . . . . 50 E C . 51098 1 279 . 2 . 2 51 51 GLU CA C 13 53.603 . . 1 . . . . . 50 E CA . 51098 1 280 . 2 . 2 51 51 GLU CB C 13 31.619 . . 1 . . . . . 50 E CB . 51098 1 281 . 2 . 2 51 51 GLU N N 15 127.388 . . 1 . . . . . 50 E N . 51098 1 282 . 2 . 2 52 52 HIS H H 1 7.914 . . 1 . . . . . 51 H HN . 51098 1 283 . 2 . 2 52 52 HIS C C 13 175.984 . . 1 . . . . . 51 H C . 51098 1 284 . 2 . 2 52 52 HIS CA C 13 52.789 . . 1 . . . . . 51 H CA . 51098 1 285 . 2 . 2 52 52 HIS CB C 13 30.031 . . 1 . . . . . 51 H CB . 51098 1 286 . 2 . 2 52 52 HIS N N 15 112.000 . . 1 . . . . . 51 H N . 51098 1 287 . 2 . 2 53 53 SER H H 1 8.824 . . 1 . . . . . 52 S HN . 51098 1 288 . 2 . 2 53 53 SER C C 13 174.541 . . 1 . . . . . 52 S C . 51098 1 289 . 2 . 2 53 53 SER CA C 13 56.857 . . 1 . . . . . 52 S CA . 51098 1 290 . 2 . 2 53 53 SER CB C 13 64.340 . . 1 . . . . . 52 S CB . 51098 1 291 . 2 . 2 53 53 SER N N 15 116.849 . . 1 . . . . . 52 S N . 51098 1 292 . 2 . 2 54 54 ASP H H 1 8.295 . . 1 . . . . . 53 D HN . 51098 1 293 . 2 . 2 54 54 ASP C C 13 177.443 . . 1 . . . . . 53 D C . 51098 1 294 . 2 . 2 54 54 ASP CA C 13 54.008 . . 1 . . . . . 53 D CA . 51098 1 295 . 2 . 2 54 54 ASP CB C 13 42.403 . . 1 . . . . . 53 D CB . 51098 1 296 . 2 . 2 54 54 ASP N N 15 118.624 . . 1 . . . . . 53 D N . 51098 1 297 . 2 . 2 55 55 LEU H H 1 8.697 . . 1 . . . . . 54 L HN . 51098 1 298 . 2 . 2 55 55 LEU C C 13 174.302 . . 1 . . . . . 54 L C . 51098 1 299 . 2 . 2 55 55 LEU CA C 13 57.057 . . 1 . . . . . 54 L CA . 51098 1 300 . 2 . 2 55 55 LEU CB C 13 41.745 . . 1 . . . . . 54 L CB . 51098 1 301 . 2 . 2 55 55 LEU N N 15 126.722 . . 1 . . . . . 54 L N . 51098 1 302 . 2 . 2 56 56 SER H H 1 6.680 . . 1 . . . . . 55 S HN . 51098 1 303 . 2 . 2 56 56 SER C C 13 171.895 . . 1 . . . . . 55 S C . 51098 1 304 . 2 . 2 56 56 SER CA C 13 54.365 . . 1 . . . . . 55 S CA . 51098 1 305 . 2 . 2 56 56 SER CB C 13 64.562 . . 1 . . . . . 55 S CB . 51098 1 306 . 2 . 2 56 56 SER N N 15 117.863 . . 1 . . . . . 55 S N . 51098 1 307 . 2 . 2 57 57 PHE H H 1 6.662 . . 1 . . . . . 56 F HN . 51098 1 308 . 2 . 2 57 57 PHE C C 13 174.595 . . 1 . . . . . 56 F C . 51098 1 309 . 2 . 2 57 57 PHE CA C 13 54.621 . . 1 . . . . . 56 F CA . 51098 1 310 . 2 . 2 57 57 PHE CB C 13 40.248 . . 1 . . . . . 56 F CB . 51098 1 311 . 2 . 2 57 57 PHE N N 15 113.000 . . 1 . . . . . 56 F N . 51098 1 312 . 2 . 2 58 58 SER H H 1 8.708 . . 1 . . . . . 57 S HN . 51098 1 313 . 2 . 2 58 58 SER CA C 13 56.413 . . 1 . . . . . 57 S CA . 51098 1 314 . 2 . 2 58 58 SER CB C 13 63.690 . . 1 . . . . . 57 S CB . 51098 1 315 . 2 . 2 58 58 SER N N 15 114.914 . . 1 . . . . . 57 S N . 51098 1 316 . 2 . 2 59 59 LYS C C 13 176.536 . . 1 . . . . . 58 K C . 51098 1 317 . 2 . 2 59 59 LYS CA C 13 58.248 . . 1 . . . . . 58 K CA . 51098 1 318 . 2 . 2 60 60 ASP H H 1 7.275 . . 1 . . . . . 59 D HN . 51098 1 319 . 2 . 2 60 60 ASP C C 13 176.798 . . 1 . . . . . 59 D C . 51098 1 320 . 2 . 2 60 60 ASP CA C 13 52.453 . . 1 . . . . . 59 D CA . 51098 1 321 . 2 . 2 60 60 ASP CB C 13 39.068 . . 1 . . . . . 59 D CB . 51098 1 322 . 2 . 2 60 60 ASP N N 15 117.338 . . 1 . . . . . 59 D N . 51098 1 323 . 2 . 2 61 61 TRP H H 1 7.776 . . 1 . . . . . 60 W HN . 51098 1 324 . 2 . 2 61 61 TRP C C 13 175.878 . . 1 . . . . . 60 W C . 51098 1 325 . 2 . 2 61 61 TRP CA C 13 58.015 . . 1 . . . . . 60 W CA . 51098 1 326 . 2 . 2 61 61 TRP CB C 13 26.360 . . 1 . . . . . 60 W CB . 51098 1 327 . 2 . 2 61 61 TRP N N 15 111.928 . . 1 . . . . . 60 W N . 51098 1 328 . 2 . 2 62 62 SER H H 1 8.047 . . 1 . . . . . 61 S HN . 51098 1 329 . 2 . 2 62 62 SER C C 13 173.983 . . 1 . . . . . 61 S C . 51098 1 330 . 2 . 2 62 62 SER CA C 13 58.676 . . 1 . . . . . 61 S CA . 51098 1 331 . 2 . 2 62 62 SER CB C 13 62.630 . . 1 . . . . . 61 S CB . 51098 1 332 . 2 . 2 62 62 SER N N 15 117.198 . . 1 . . . . . 61 S N . 51098 1 333 . 2 . 2 63 63 PHE H H 1 8.287 . . 1 . . . . . 62 F HN . 51098 1 334 . 2 . 2 63 63 PHE C C 13 174.800 . . 1 . . . . . 62 F C . 51098 1 335 . 2 . 2 63 63 PHE CA C 13 57.891 . . 1 . . . . . 62 F CA . 51098 1 336 . 2 . 2 63 63 PHE CB C 13 40.492 . . 1 . . . . . 62 F CB . 51098 1 337 . 2 . 2 63 63 PHE N N 15 122.714 . . 1 . . . . . 62 F N . 51098 1 338 . 2 . 2 64 64 TYR H H 1 7.506 . . 1 . . . . . 63 Y HN . 51098 1 339 . 2 . 2 64 64 TYR C C 13 175.372 . . 1 . . . . . 63 Y C . 51098 1 340 . 2 . 2 64 64 TYR CA C 13 55.945 . . 1 . . . . . 63 Y CA . 51098 1 341 . 2 . 2 64 64 TYR CB C 13 39.745 . . 1 . . . . . 63 Y CB . 51098 1 342 . 2 . 2 64 64 TYR N N 15 110.336 . . 1 . . . . . 63 Y N . 51098 1 343 . 2 . 2 65 65 LEU H H 1 9.230 . . 1 . . . . . 64 L HN . 51098 1 344 . 2 . 2 65 65 LEU HD11 H 1 1.007 . . 2 . . . . . 64 L QD1 . 51098 1 345 . 2 . 2 65 65 LEU HD12 H 1 1.007 . . 2 . . . . . 64 L QD1 . 51098 1 346 . 2 . 2 65 65 LEU HD13 H 1 1.007 . . 2 . . . . . 64 L QD1 . 51098 1 347 . 2 . 2 65 65 LEU C C 13 173.673 . . 1 . . . . . 64 L C . 51098 1 348 . 2 . 2 65 65 LEU CA C 13 54.378 . . 1 . . . . . 64 L CA . 51098 1 349 . 2 . 2 65 65 LEU CD1 C 13 25.469 . . 1 . . . . . 64 L CD1 . 51098 1 350 . 2 . 2 65 65 LEU N N 15 120.637 . . 1 . . . . . 64 L N . 51098 1 351 . 2 . 2 66 66 LEU H H 1 8.394 . . 1 . . . . . 65 L HN . 51098 1 352 . 2 . 2 66 66 LEU C C 13 175.831 . . 1 . . . . . 65 L C . 51098 1 353 . 2 . 2 66 66 LEU CA C 13 53.117 . . 1 . . . . . 65 L CA . 51098 1 354 . 2 . 2 66 66 LEU CB C 13 45.546 . . 1 . . . . . 65 L CB . 51098 1 355 . 2 . 2 66 66 LEU N N 15 121.991 . . 1 . . . . . 65 L N . 51098 1 356 . 2 . 2 67 67 TYR H H 1 9.041 . . 1 . . . . . 66 Y HN . 51098 1 357 . 2 . 2 67 67 TYR C C 13 176.015 . . 1 . . . . . 66 Y C . 51098 1 358 . 2 . 2 67 67 TYR CA C 13 56.158 . . 1 . . . . . 66 Y CA . 51098 1 359 . 2 . 2 67 67 TYR CB C 13 40.391 . . 1 . . . . . 66 Y CB . 51098 1 360 . 2 . 2 67 67 TYR N N 15 128.018 . . 1 . . . . . 66 Y N . 51098 1 361 . 2 . 2 68 68 TYR H H 1 8.734 . . 1 . . . . . 67 Y HN . 51098 1 362 . 2 . 2 68 68 TYR C C 13 174.620 . . 1 . . . . . 67 Y C . 51098 1 363 . 2 . 2 68 68 TYR CA C 13 55.395 . . 1 . . . . . 67 Y CA . 51098 1 364 . 2 . 2 68 68 TYR CB C 13 41.091 . . 1 . . . . . 67 Y CB . 51098 1 365 . 2 . 2 68 68 TYR N N 15 116.515 . . 1 . . . . . 67 Y N . 51098 1 366 . 2 . 2 69 69 THR H H 1 8.207 . . 1 . . . . . 68 T HN . 51098 1 367 . 2 . 2 69 69 THR C C 13 172.319 . . 1 . . . . . 68 T C . 51098 1 368 . 2 . 2 69 69 THR CA C 13 59.377 . . 1 . . . . . 68 T CA . 51098 1 369 . 2 . 2 69 69 THR CB C 13 69.663 . . 1 . . . . . 68 T CB . 51098 1 370 . 2 . 2 69 69 THR N N 15 113.002 . . 1 . . . . . 68 T N . 51098 1 371 . 2 . 2 70 70 GLU H H 1 8.332 . . 1 . . . . . 69 E HN . 51098 1 372 . 2 . 2 70 70 GLU C C 13 176.463 . . 1 . . . . . 69 E C . 51098 1 373 . 2 . 2 70 70 GLU CA C 13 56.265 . . 1 . . . . . 69 E CA . 51098 1 374 . 2 . 2 70 70 GLU CB C 13 29.099 . . 1 . . . . . 69 E CB . 51098 1 375 . 2 . 2 70 70 GLU N N 15 129.575 . . 1 . . . . . 69 E N . 51098 1 376 . 2 . 2 71 71 PHE H H 1 8.421 . . 1 . . . . . 70 F HN . 51098 1 377 . 2 . 2 71 71 PHE C C 13 172.617 . . 1 . . . . . 70 F C . 51098 1 378 . 2 . 2 71 71 PHE CA C 13 54.610 . . 1 . . . . . 70 F CA . 51098 1 379 . 2 . 2 71 71 PHE CB C 13 40.243 . . 1 . . . . . 70 F CB . 51098 1 380 . 2 . 2 71 71 PHE N N 15 125.419 . . 1 . . . . . 70 F N . 51098 1 381 . 2 . 2 72 72 THR H H 1 8.110 . . 1 . . . . . 71 T HN . 51098 1 382 . 2 . 2 72 72 THR CA C 13 57.869 . . 1 . . . . . 71 T CA . 51098 1 383 . 2 . 2 72 72 THR CB C 13 69.366 . . 1 . . . . . 71 T CB . 51098 1 384 . 2 . 2 72 72 THR N N 15 117.924 . . 1 . . . . . 71 T N . 51098 1 385 . 2 . 2 73 73 PRO C C 13 175.417 . . 1 . . . . . 72 P C . 51098 1 386 . 2 . 2 73 73 PRO CA C 13 62.261 . . 1 . . . . . 72 P CA . 51098 1 387 . 2 . 2 73 73 PRO CB C 13 31.056 . . 1 . . . . . 72 P CB . 51098 1 388 . 2 . 2 74 74 THR H H 1 7.839 . . 1 . . . . . 73 T HN . 51098 1 389 . 2 . 2 74 74 THR C C 13 175.974 . . 1 . . . . . 73 T C . 51098 1 390 . 2 . 2 74 74 THR CA C 13 59.290 . . 1 . . . . . 73 T CA . 51098 1 391 . 2 . 2 74 74 THR CB C 13 72.494 . . 1 . . . . . 73 T CB . 51098 1 392 . 2 . 2 74 74 THR N N 15 110.386 . . 1 . . . . . 73 T N . 51098 1 393 . 2 . 2 75 75 GLU H H 1 8.880 . . 1 . . . . . 74 E HN . 51098 1 394 . 2 . 2 75 75 GLU C C 13 178.824 . . 1 . . . . . 74 E C . 51098 1 395 . 2 . 2 75 75 GLU CA C 13 58.164 . . 1 . . . . . 74 E CA . 51098 1 396 . 2 . 2 75 75 GLU CB C 13 29.130 . . 1 . . . . . 74 E CB . 51098 1 397 . 2 . 2 75 75 GLU N N 15 118.953 . . 1 . . . . . 74 E N . 51098 1 398 . 2 . 2 76 76 LYS H H 1 7.670 . . 1 . . . . . 75 K HN . 51098 1 399 . 2 . 2 76 76 LYS C C 13 177.792 . . 1 . . . . . 75 K C . 51098 1 400 . 2 . 2 76 76 LYS CA C 13 55.805 . . 1 . . . . . 75 K CA . 51098 1 401 . 2 . 2 76 76 LYS CB C 13 33.109 . . 1 . . . . . 75 K CB . 51098 1 402 . 2 . 2 76 76 LYS N N 15 113.959 . . 1 . . . . . 75 K N . 51098 1 403 . 2 . 2 77 77 ASP H H 1 7.010 . . 1 . . . . . 76 D HN . 51098 1 404 . 2 . 2 77 77 ASP C C 13 175.910 . . 1 . . . . . 76 D C . 51098 1 405 . 2 . 2 77 77 ASP CA C 13 54.932 . . 1 . . . . . 76 D CA . 51098 1 406 . 2 . 2 77 77 ASP CB C 13 42.415 . . 1 . . . . . 76 D CB . 51098 1 407 . 2 . 2 77 77 ASP N N 15 118.422 . . 1 . . . . . 76 D N . 51098 1 408 . 2 . 2 78 78 GLU H H 1 8.467 . . 1 . . . . . 77 E HN . 51098 1 409 . 2 . 2 78 78 GLU C C 13 175.689 . . 1 . . . . . 77 E C . 51098 1 410 . 2 . 2 78 78 GLU CA C 13 54.161 . . 1 . . . . . 77 E CA . 51098 1 411 . 2 . 2 78 78 GLU CB C 13 31.701 . . 1 . . . . . 77 E CB . 51098 1 412 . 2 . 2 78 78 GLU N N 15 123.746 . . 1 . . . . . 77 E N . 51098 1 413 . 2 . 2 79 79 TYR H H 1 9.337 . . 1 . . . . . 78 Y HN . 51098 1 414 . 2 . 2 79 79 TYR C C 13 176.167 . . 1 . . . . . 78 Y C . 51098 1 415 . 2 . 2 79 79 TYR CA C 13 56.078 . . 1 . . . . . 78 Y CA . 51098 1 416 . 2 . 2 79 79 TYR CB C 13 42.118 . . 1 . . . . . 78 Y CB . 51098 1 417 . 2 . 2 79 79 TYR N N 15 124.226 . . 1 . . . . . 78 Y N . 51098 1 418 . 2 . 2 80 80 ALA H H 1 8.635 . . 1 . . . . . 79 A HN . 51098 1 419 . 2 . 2 80 80 ALA C C 13 174.432 . . 1 . . . . . 79 A C . 51098 1 420 . 2 . 2 80 80 ALA CA C 13 50.471 . . 1 . . . . . 79 A CA . 51098 1 421 . 2 . 2 80 80 ALA CB C 13 23.040 . . 1 . . . . . 79 A CB . 51098 1 422 . 2 . 2 80 80 ALA N N 15 121.597 . . 1 . . . . . 79 A N . 51098 1 423 . 2 . 2 81 81 CYS H H 1 8.945 . . 1 . . . . . 80 C HN . 51098 1 424 . 2 . 2 81 81 CYS C C 13 171.908 . . 1 . . . . . 80 C C . 51098 1 425 . 2 . 2 81 81 CYS N N 15 120.191 . . 1 . . . . . 80 C N . 51098 1 426 . 2 . 2 82 82 ARG H H 1 9.203 . . 1 . . . . . 81 R HN . 51098 1 427 . 2 . 2 82 82 ARG C C 13 174.811 . . 1 . . . . . 81 R C . 51098 1 428 . 2 . 2 82 82 ARG CA C 13 53.126 . . 1 . . . . . 81 R CA . 51098 1 429 . 2 . 2 82 82 ARG CB C 13 32.908 . . 1 . . . . . 81 R CB . 51098 1 430 . 2 . 2 82 82 ARG N N 15 128.941 . . 1 . . . . . 81 R N . 51098 1 431 . 2 . 2 83 83 VAL H H 1 8.969 . . 1 . . . . . 82 V HN . 51098 1 432 . 2 . 2 83 83 VAL HG11 H 1 0.545 . . 2 . . . . . 82 V QG1 . 51098 1 433 . 2 . 2 83 83 VAL HG12 H 1 0.545 . . 2 . . . . . 82 V QG1 . 51098 1 434 . 2 . 2 83 83 VAL HG13 H 1 0.545 . . 2 . . . . . 82 V QG1 . 51098 1 435 . 2 . 2 83 83 VAL HG21 H 1 0.772 . . 2 . . . . . 82 V QG2 . 51098 1 436 . 2 . 2 83 83 VAL HG22 H 1 0.772 . . 2 . . . . . 82 V QG2 . 51098 1 437 . 2 . 2 83 83 VAL HG23 H 1 0.772 . . 2 . . . . . 82 V QG2 . 51098 1 438 . 2 . 2 83 83 VAL C C 13 174.167 . . 1 . . . . . 82 V C . 51098 1 439 . 2 . 2 83 83 VAL CA C 13 59.733 . . 1 . . . . . 82 V CA . 51098 1 440 . 2 . 2 83 83 VAL CB C 13 34.997 . . 1 . . . . . 82 V CB . 51098 1 441 . 2 . 2 83 83 VAL CG1 C 13 21.057 . . 2 . . . . . 82 V CG1 . 51098 1 442 . 2 . 2 83 83 VAL CG2 C 13 22.913 . . 2 . . . . . 82 V CG2 . 51098 1 443 . 2 . 2 83 83 VAL N N 15 128.759 . . 1 . . . . . 82 V N . 51098 1 444 . 2 . 2 84 84 ASN H H 1 8.935 . . 1 . . . . . 83 N HN . 51098 1 445 . 2 . 2 84 84 ASN C C 13 173.488 . . 1 . . . . . 83 N C . 51098 1 446 . 2 . 2 84 84 ASN CA C 13 50.387 . . 1 . . . . . 83 N CA . 51098 1 447 . 2 . 2 84 84 ASN CB C 13 40.945 . . 1 . . . . . 83 N CB . 51098 1 448 . 2 . 2 84 84 ASN N N 15 123.754 . . 1 . . . . . 83 N N . 51098 1 449 . 2 . 2 85 85 HIS H H 1 7.575 . . 1 . . . . . 84 H HN . 51098 1 450 . 2 . 2 85 85 HIS C C 13 175.925 . . 1 . . . . . 84 H C . 51098 1 451 . 2 . 2 85 85 HIS CA C 13 56.218 . . 1 . . . . . 84 H CA . 51098 1 452 . 2 . 2 85 85 HIS CB C 13 35.352 . . 1 . . . . . 84 H CB . 51098 1 453 . 2 . 2 85 85 HIS N N 15 122.907 . . 1 . . . . . 84 H N . 51098 1 454 . 2 . 2 86 86 VAL H H 1 7.878 . . 1 . . . . . 85 V HN . 51098 1 455 . 2 . 2 86 86 VAL HG11 H 1 0.561 . . 2 . . . . . 85 V QG1 . 51098 1 456 . 2 . 2 86 86 VAL HG12 H 1 0.561 . . 2 . . . . . 85 V QG1 . 51098 1 457 . 2 . 2 86 86 VAL HG13 H 1 0.561 . . 2 . . . . . 85 V QG1 . 51098 1 458 . 2 . 2 86 86 VAL HG21 H 1 0.858 . . 2 . . . . . 85 V QG2 . 51098 1 459 . 2 . 2 86 86 VAL HG22 H 1 0.858 . . 2 . . . . . 85 V QG2 . 51098 1 460 . 2 . 2 86 86 VAL HG23 H 1 0.858 . . 2 . . . . . 85 V QG2 . 51098 1 461 . 2 . 2 86 86 VAL C C 13 176.005 . . 1 . . . . . 85 V C . 51098 1 462 . 2 . 2 86 86 VAL CA C 13 63.804 . . 1 . . . . . 85 V CA . 51098 1 463 . 2 . 2 86 86 VAL CB C 13 30.467 . . 1 . . . . . 85 V CB . 51098 1 464 . 2 . 2 86 86 VAL CG1 C 13 19.215 . . 2 . . . . . 85 V CG1 . 51098 1 465 . 2 . 2 86 86 VAL CG2 C 13 20.478 . . 2 . . . . . 85 V CG2 . 51098 1 466 . 2 . 2 86 86 VAL N N 15 125.838 . . 1 . . . . . 85 V N . 51098 1 467 . 2 . 2 87 87 THR H H 1 7.275 . . 1 . . . . . 86 T HN . 51098 1 468 . 2 . 2 87 87 THR C C 13 175.449 . . 1 . . . . . 86 T C . 51098 1 469 . 2 . 2 87 87 THR CA C 13 62.391 . . 1 . . . . . 86 T CA . 51098 1 470 . 2 . 2 87 87 THR CB C 13 69.314 . . 1 . . . . . 86 T CB . 51098 1 471 . 2 . 2 87 87 THR N N 15 110.925 . . 1 . . . . . 86 T N . 51098 1 472 . 2 . 2 88 88 LEU H H 1 7.867 . . 1 . . . . . 87 L HN . 51098 1 473 . 2 . 2 88 88 LEU HD11 H 1 1.030 . . 2 . . . . . 87 L QD1 . 51098 1 474 . 2 . 2 88 88 LEU HD12 H 1 1.030 . . 2 . . . . . 87 L QD1 . 51098 1 475 . 2 . 2 88 88 LEU HD13 H 1 1.030 . . 2 . . . . . 87 L QD1 . 51098 1 476 . 2 . 2 88 88 LEU HD21 H 1 0.946 . . 2 . . . . . 87 L QD2 . 51098 1 477 . 2 . 2 88 88 LEU HD22 H 1 0.946 . . 2 . . . . . 87 L QD2 . 51098 1 478 . 2 . 2 88 88 LEU HD23 H 1 0.946 . . 2 . . . . . 87 L QD2 . 51098 1 479 . 2 . 2 88 88 LEU CA C 13 52.761 . . 1 . . . . . 87 L CA . 51098 1 480 . 2 . 2 88 88 LEU CB C 13 41.766 . . 1 . . . . . 87 L CB . 51098 1 481 . 2 . 2 88 88 LEU CD1 C 13 26.852 . . 2 . . . . . 87 L CD1 . 51098 1 482 . 2 . 2 88 88 LEU CD2 C 13 23.057 . . 2 . . . . . 87 L CD2 . 51098 1 483 . 2 . 2 88 88 LEU N N 15 123.744 . . 1 . . . . . 87 L N . 51098 1 484 . 2 . 2 89 89 SER C C 13 174.945 . . 1 . . . . . 88 S C . 51098 1 485 . 2 . 2 89 89 SER CA C 13 59.621 . . 1 . . . . . 88 S CA . 51098 1 486 . 2 . 2 90 90 GLN H H 1 7.322 . . 1 . . . . . 89 Q HN . 51098 1 487 . 2 . 2 90 90 GLN CA C 13 52.512 . . 1 . . . . . 89 Q CA . 51098 1 488 . 2 . 2 90 90 GLN CB C 13 29.022 . . 1 . . . . . 89 Q CB . 51098 1 489 . 2 . 2 90 90 GLN N N 15 117.702 . . 1 . . . . . 89 Q N . 51098 1 490 . 2 . 2 91 91 PRO C C 13 176.663 . . 1 . . . . . 90 P C . 51098 1 491 . 2 . 2 91 91 PRO CA C 13 62.666 . . 1 . . . . . 90 P CA . 51098 1 492 . 2 . 2 91 91 PRO CB C 13 30.921 . . 1 . . . . . 90 P CB . 51098 1 493 . 2 . 2 92 92 LYS H H 1 8.680 . . 1 . . . . . 91 K HN . 51098 1 494 . 2 . 2 92 92 LYS C C 13 175.437 . . 1 . . . . . 91 K C . 51098 1 495 . 2 . 2 92 92 LYS CA C 13 54.280 . . 1 . . . . . 91 K CA . 51098 1 496 . 2 . 2 92 92 LYS CB C 13 34.273 . . 1 . . . . . 91 K CB . 51098 1 497 . 2 . 2 92 92 LYS N N 15 125.786 . . 1 . . . . . 91 K N . 51098 1 498 . 2 . 2 93 93 ILE H H 1 8.414 . . 1 . . . . . 92 I HN . 51098 1 499 . 2 . 2 93 93 ILE HD11 H 1 0.732 . . 1 . . . . . 92 I QD1 . 51098 1 500 . 2 . 2 93 93 ILE HD12 H 1 0.732 . . 1 . . . . . 92 I QD1 . 51098 1 501 . 2 . 2 93 93 ILE HD13 H 1 0.732 . . 1 . . . . . 92 I QD1 . 51098 1 502 . 2 . 2 93 93 ILE C C 13 176.595 . . 1 . . . . . 92 I C . 51098 1 503 . 2 . 2 93 93 ILE CA C 13 59.631 . . 1 . . . . . 92 I CA . 51098 1 504 . 2 . 2 93 93 ILE CB C 13 38.107 . . 1 . . . . . 92 I CB . 51098 1 505 . 2 . 2 93 93 ILE CD1 C 13 13.004 . . 1 . . . . . 92 I CD1 . 51098 1 506 . 2 . 2 93 93 ILE N N 15 125.516 . . 1 . . . . . 92 I N . 51098 1 507 . 2 . 2 94 94 VAL H H 1 8.868 . . 1 . . . . . 93 V HN . 51098 1 508 . 2 . 2 94 94 VAL HG11 H 1 1.054 . . 2 . . . . . 93 V QG1 . 51098 1 509 . 2 . 2 94 94 VAL HG12 H 1 1.054 . . 2 . . . . . 93 V QG1 . 51098 1 510 . 2 . 2 94 94 VAL HG13 H 1 1.054 . . 2 . . . . . 93 V QG1 . 51098 1 511 . 2 . 2 94 94 VAL HG21 H 1 0.895 . . 2 . . . . . 93 V QG2 . 51098 1 512 . 2 . 2 94 94 VAL HG22 H 1 0.895 . . 2 . . . . . 93 V QG2 . 51098 1 513 . 2 . 2 94 94 VAL HG23 H 1 0.895 . . 2 . . . . . 93 V QG2 . 51098 1 514 . 2 . 2 94 94 VAL C C 13 176.008 . . 1 . . . . . 93 V C . 51098 1 515 . 2 . 2 94 94 VAL CA C 13 60.596 . . 1 . . . . . 93 V CA . 51098 1 516 . 2 . 2 94 94 VAL CB C 13 33.271 . . 1 . . . . . 93 V CB . 51098 1 517 . 2 . 2 94 94 VAL CG1 C 13 21.310 . . 2 . . . . . 93 V CG1 . 51098 1 518 . 2 . 2 94 94 VAL CG2 C 13 21.435 . . 2 . . . . . 93 V CG2 . 51098 1 519 . 2 . 2 94 94 VAL N N 15 130.131 . . 1 . . . . . 93 V N . 51098 1 520 . 2 . 2 95 95 LYS H H 1 8.745 . . 1 . . . . . 94 K HN . 51098 1 521 . 2 . 2 95 95 LYS C C 13 177.142 . . 1 . . . . . 94 K C . 51098 1 522 . 2 . 2 95 95 LYS CA C 13 55.911 . . 1 . . . . . 94 K CA . 51098 1 523 . 2 . 2 95 95 LYS CB C 13 32.413 . . 1 . . . . . 94 K CB . 51098 1 524 . 2 . 2 95 95 LYS N N 15 128.351 . . 1 . . . . . 94 K N . 51098 1 525 . 2 . 2 96 96 TRP H H 1 8.888 . . 1 . . . . . 95 W HN . 51098 1 526 . 2 . 2 96 96 TRP C C 13 174.570 . . 1 . . . . . 95 W C . 51098 1 527 . 2 . 2 96 96 TRP CA C 13 57.550 . . 1 . . . . . 95 W CA . 51098 1 528 . 2 . 2 96 96 TRP CB C 13 27.522 . . 1 . . . . . 95 W CB . 51098 1 529 . 2 . 2 96 96 TRP N N 15 123.204 . . 1 . . . . . 95 W N . 51098 1 530 . 2 . 2 97 97 ASP H H 1 8.291 . . 1 . . . . . 96 D HN . 51098 1 531 . 2 . 2 97 97 ASP C C 13 176.771 . . 1 . . . . . 96 D C . 51098 1 532 . 2 . 2 97 97 ASP CA C 13 51.736 . . 1 . . . . . 96 D CA . 51098 1 533 . 2 . 2 97 97 ASP CB C 13 42.554 . . 1 . . . . . 96 D CB . 51098 1 534 . 2 . 2 97 97 ASP N N 15 132.716 . . 1 . . . . . 96 D N . 51098 1 535 . 2 . 2 98 98 ARG H H 1 7.581 . . 1 . . . . . 97 R HN . 51098 1 536 . 2 . 2 98 98 ARG C C 13 176.570 . . 1 . . . . . 97 R C . 51098 1 537 . 2 . 2 98 98 ARG CA C 13 56.829 . . 1 . . . . . 97 R CA . 51098 1 538 . 2 . 2 98 98 ARG CB C 13 29.017 . . 1 . . . . . 97 R CB . 51098 1 539 . 2 . 2 98 98 ARG N N 15 123.486 . . 1 . . . . . 97 R N . 51098 1 540 . 2 . 2 99 99 ASP H H 1 8.378 . . 1 . . . . . 98 D HN . 51098 1 541 . 2 . 2 99 99 ASP C C 13 174.397 . . 1 . . . . . 98 D C . 51098 1 542 . 2 . 2 99 99 ASP CA C 13 53.972 . . 1 . . . . . 98 D CA . 51098 1 543 . 2 . 2 99 99 ASP CB C 13 40.959 . . 1 . . . . . 98 D CB . 51098 1 544 . 2 . 2 99 99 ASP N N 15 120.815 . . 1 . . . . . 98 D N . 51098 1 545 . 2 . 2 100 100 MET H H 1 7.666 . . 1 . . . . . 99 M HN . 51098 1 546 . 2 . 2 100 100 MET CA C 13 56.278 . . 1 . . . . . 99 M CA . 51098 1 547 . 2 . 2 100 100 MET CB C 13 35.964 . . 1 . . . . . 99 M CB . 51098 1 548 . 2 . 2 100 100 MET N N 15 122.378 . . 1 . . . . . 99 M N . 51098 1 stop_ save_