data_25711 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25711 _Entry.Title ; Chemical shifts of the HLA-B2705 heavy chain in complex with the peptide TIS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-15 _Entry.Accession_date 2015-07-15 _Entry.Last_release_date 2015-12-02 _Entry.Original_release_date 2015-12-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; Backbone H and NH, as well as CA chemical shifts of the HLA-B2705 heavy chain in complex with the peptide TIS (RRLPIFSRL, derived from epidermal growth factor response factor 1). ; _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.Entry_ID 1 Martin Ballaschk . . . 25711 2 Peter Schmieder . . . 25711 3 Andreas Ziegler . . . 25711 4 Anne Diehl . . . 25711 5 Barbara Uchanska-Ziegler . . . 25711 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25711 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 25711 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 251 25711 '15N chemical shifts' 251 25711 '1H chemical shifts' 251 25711 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 . . 2015-12-02 . original BMRB . 25711 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25713 HLA-B2709_pVIPR 25711 BMRB 25714 HLA-B2705_pVIPR 25711 BMRB 25715 HLA-B2709_TIS 25711 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25711 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Characterization of HLA-b27:05 and :09 complexed with TIS and pVIPR by NMR ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Martin Ballaschk . . . 25711 1 2 Andreas Ziegler . . . 25711 1 3 Barbara Uchanska-Ziegler . . . 25711 1 4 Anne Diehl . . . 25711 1 5 Peter Schmieder . . . 25711 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25711 _Assembly.ID 1 _Assembly.Name HLA-B2705_TIS _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 . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 0 _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 05t.hc 1 $05_heavy_chain A . yes native yes no . 'antigen binding' . 25711 1 2 05t.b2m 2 $b2m B . no native no no . 'structral support' . 25711 1 3 05t.TIS 3 $TIS C . no native no no . antigen . 25711 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_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_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 116 116 SG . 1 . 1 CYS 179 179 SG . . . . . . . . . . 25711 1 2 disulfide single . 1 . 1 CYS 218 218 SG . 1 . 1 CYS 274 274 SG . . . . . . . . . . 25711 1 3 disulfide single . 2 . 2 CYS 26 26 SG . 2 . 2 CYS 81 81 SG . . . . . . . . . . 25711 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_05_heavy_chain _Entity.Sf_category entity _Entity.Sf_framecode 05_heavy_chain _Entity.Entry_ID 25711 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 05_heavy_chain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAHHHHHHVDDDDKIGSHSM RYFHTSVSRPGRGEPRFITV GYVDDTLFVRFDSDAASPRE EPRAPWIEQEGPEYWDRETQ ICKAKAQTDREDLRTLLRYY NQSEAGSHTLQNMYGCDVGP DGRLLRGYHQDAYDGKDYIA LNEDLSSWTAADTAAQITQR KWEAARVAEQLRAYLEGECV EWLRRYLENGKETLQRADPP KTHVTHHPISDHEATLRCWA LGFYPAEITLTWQRDGEDQT QDTELVETRPAGDRTFQKWA AVVVPSGEEQRYTCHVQHEG LPKPLTLRWEPS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -14, M -13, A -12, H ...... -1, K 0, I 1, G ...... 275, E 276, P 277, S ; _Entity.Polymer_author_seq_details ; Residues 1-15 (-14-0) represent a non-native affinity tag. This is the extracellular domain of a membrane protein. ; _Entity.Ambiguous_conformational_states yes _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 292 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'HLA-B2705 extracellular domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 33798.1104 _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 -14 MET . 25711 1 2 -13 ALA . 25711 1 3 -12 HIS . 25711 1 4 -11 HIS . 25711 1 5 -10 HIS . 25711 1 6 -9 HIS . 25711 1 7 -8 HIS . 25711 1 8 -7 HIS . 25711 1 9 -6 VAL . 25711 1 10 -5 ASP . 25711 1 11 -4 ASP . 25711 1 12 -3 ASP . 25711 1 13 -2 ASP . 25711 1 14 -1 LYS . 25711 1 15 0 ILE . 25711 1 16 1 GLY . 25711 1 17 2 SER . 25711 1 18 3 HIS . 25711 1 19 4 SER . 25711 1 20 5 MET . 25711 1 21 6 ARG . 25711 1 22 7 TYR . 25711 1 23 8 PHE . 25711 1 24 9 HIS . 25711 1 25 10 THR . 25711 1 26 11 SER . 25711 1 27 12 VAL . 25711 1 28 13 SER . 25711 1 29 14 ARG . 25711 1 30 15 PRO . 25711 1 31 16 GLY . 25711 1 32 17 ARG . 25711 1 33 18 GLY . 25711 1 34 19 GLU . 25711 1 35 20 PRO . 25711 1 36 21 ARG . 25711 1 37 22 PHE . 25711 1 38 23 ILE . 25711 1 39 24 THR . 25711 1 40 25 VAL . 25711 1 41 26 GLY . 25711 1 42 27 TYR . 25711 1 43 28 VAL . 25711 1 44 29 ASP . 25711 1 45 30 ASP . 25711 1 46 31 THR . 25711 1 47 32 LEU . 25711 1 48 33 PHE . 25711 1 49 34 VAL . 25711 1 50 35 ARG . 25711 1 51 36 PHE . 25711 1 52 37 ASP . 25711 1 53 38 SER . 25711 1 54 39 ASP . 25711 1 55 40 ALA . 25711 1 56 41 ALA . 25711 1 57 42 SER . 25711 1 58 43 PRO . 25711 1 59 44 ARG . 25711 1 60 45 GLU . 25711 1 61 46 GLU . 25711 1 62 47 PRO . 25711 1 63 48 ARG . 25711 1 64 49 ALA . 25711 1 65 50 PRO . 25711 1 66 51 TRP . 25711 1 67 52 ILE . 25711 1 68 53 GLU . 25711 1 69 54 GLN . 25711 1 70 55 GLU . 25711 1 71 56 GLY . 25711 1 72 57 PRO . 25711 1 73 58 GLU . 25711 1 74 59 TYR . 25711 1 75 60 TRP . 25711 1 76 61 ASP . 25711 1 77 62 ARG . 25711 1 78 63 GLU . 25711 1 79 64 THR . 25711 1 80 65 GLN . 25711 1 81 66 ILE . 25711 1 82 67 CYS . 25711 1 83 68 LYS . 25711 1 84 69 ALA . 25711 1 85 70 LYS . 25711 1 86 71 ALA . 25711 1 87 72 GLN . 25711 1 88 73 THR . 25711 1 89 74 ASP . 25711 1 90 75 ARG . 25711 1 91 76 GLU . 25711 1 92 77 ASP . 25711 1 93 78 LEU . 25711 1 94 79 ARG . 25711 1 95 80 THR . 25711 1 96 81 LEU . 25711 1 97 82 LEU . 25711 1 98 83 ARG . 25711 1 99 84 TYR . 25711 1 100 85 TYR . 25711 1 101 86 ASN . 25711 1 102 87 GLN . 25711 1 103 88 SER . 25711 1 104 89 GLU . 25711 1 105 90 ALA . 25711 1 106 91 GLY . 25711 1 107 92 SER . 25711 1 108 93 HIS . 25711 1 109 94 THR . 25711 1 110 95 LEU . 25711 1 111 96 GLN . 25711 1 112 97 ASN . 25711 1 113 98 MET . 25711 1 114 99 TYR . 25711 1 115 100 GLY . 25711 1 116 101 CYS . 25711 1 117 102 ASP . 25711 1 118 103 VAL . 25711 1 119 104 GLY . 25711 1 120 105 PRO . 25711 1 121 106 ASP . 25711 1 122 107 GLY . 25711 1 123 108 ARG . 25711 1 124 109 LEU . 25711 1 125 110 LEU . 25711 1 126 111 ARG . 25711 1 127 112 GLY . 25711 1 128 113 TYR . 25711 1 129 114 HIS . 25711 1 130 115 GLN . 25711 1 131 116 ASP . 25711 1 132 117 ALA . 25711 1 133 118 TYR . 25711 1 134 119 ASP . 25711 1 135 120 GLY . 25711 1 136 121 LYS . 25711 1 137 122 ASP . 25711 1 138 123 TYR . 25711 1 139 124 ILE . 25711 1 140 125 ALA . 25711 1 141 126 LEU . 25711 1 142 127 ASN . 25711 1 143 128 GLU . 25711 1 144 129 ASP . 25711 1 145 130 LEU . 25711 1 146 131 SER . 25711 1 147 132 SER . 25711 1 148 133 TRP . 25711 1 149 134 THR . 25711 1 150 135 ALA . 25711 1 151 136 ALA . 25711 1 152 137 ASP . 25711 1 153 138 THR . 25711 1 154 139 ALA . 25711 1 155 140 ALA . 25711 1 156 141 GLN . 25711 1 157 142 ILE . 25711 1 158 143 THR . 25711 1 159 144 GLN . 25711 1 160 145 ARG . 25711 1 161 146 LYS . 25711 1 162 147 TRP . 25711 1 163 148 GLU . 25711 1 164 149 ALA . 25711 1 165 150 ALA . 25711 1 166 151 ARG . 25711 1 167 152 VAL . 25711 1 168 153 ALA . 25711 1 169 154 GLU . 25711 1 170 155 GLN . 25711 1 171 156 LEU . 25711 1 172 157 ARG . 25711 1 173 158 ALA . 25711 1 174 159 TYR . 25711 1 175 160 LEU . 25711 1 176 161 GLU . 25711 1 177 162 GLY . 25711 1 178 163 GLU . 25711 1 179 164 CYS . 25711 1 180 165 VAL . 25711 1 181 166 GLU . 25711 1 182 167 TRP . 25711 1 183 168 LEU . 25711 1 184 169 ARG . 25711 1 185 170 ARG . 25711 1 186 171 TYR . 25711 1 187 172 LEU . 25711 1 188 173 GLU . 25711 1 189 174 ASN . 25711 1 190 175 GLY . 25711 1 191 176 LYS . 25711 1 192 177 GLU . 25711 1 193 178 THR . 25711 1 194 179 LEU . 25711 1 195 180 GLN . 25711 1 196 181 ARG . 25711 1 197 182 ALA . 25711 1 198 183 ASP . 25711 1 199 184 PRO . 25711 1 200 185 PRO . 25711 1 201 186 LYS . 25711 1 202 187 THR . 25711 1 203 188 HIS . 25711 1 204 189 VAL . 25711 1 205 190 THR . 25711 1 206 191 HIS . 25711 1 207 192 HIS . 25711 1 208 193 PRO . 25711 1 209 194 ILE . 25711 1 210 195 SER . 25711 1 211 196 ASP . 25711 1 212 197 HIS . 25711 1 213 198 GLU . 25711 1 214 199 ALA . 25711 1 215 200 THR . 25711 1 216 201 LEU . 25711 1 217 202 ARG . 25711 1 218 203 CYS . 25711 1 219 204 TRP . 25711 1 220 205 ALA . 25711 1 221 206 LEU . 25711 1 222 207 GLY . 25711 1 223 208 PHE . 25711 1 224 209 TYR . 25711 1 225 210 PRO . 25711 1 226 211 ALA . 25711 1 227 212 GLU . 25711 1 228 213 ILE . 25711 1 229 214 THR . 25711 1 230 215 LEU . 25711 1 231 216 THR . 25711 1 232 217 TRP . 25711 1 233 218 GLN . 25711 1 234 219 ARG . 25711 1 235 220 ASP . 25711 1 236 221 GLY . 25711 1 237 222 GLU . 25711 1 238 223 ASP . 25711 1 239 224 GLN . 25711 1 240 225 THR . 25711 1 241 226 GLN . 25711 1 242 227 ASP . 25711 1 243 228 THR . 25711 1 244 229 GLU . 25711 1 245 230 LEU . 25711 1 246 231 VAL . 25711 1 247 232 GLU . 25711 1 248 233 THR . 25711 1 249 234 ARG . 25711 1 250 235 PRO . 25711 1 251 236 ALA . 25711 1 252 237 GLY . 25711 1 253 238 ASP . 25711 1 254 239 ARG . 25711 1 255 240 THR . 25711 1 256 241 PHE . 25711 1 257 242 GLN . 25711 1 258 243 LYS . 25711 1 259 244 TRP . 25711 1 260 245 ALA . 25711 1 261 246 ALA . 25711 1 262 247 VAL . 25711 1 263 248 VAL . 25711 1 264 249 VAL . 25711 1 265 250 PRO . 25711 1 266 251 SER . 25711 1 267 252 GLY . 25711 1 268 253 GLU . 25711 1 269 254 GLU . 25711 1 270 255 GLN . 25711 1 271 256 ARG . 25711 1 272 257 TYR . 25711 1 273 258 THR . 25711 1 274 259 CYS . 25711 1 275 260 HIS . 25711 1 276 261 VAL . 25711 1 277 262 GLN . 25711 1 278 263 HIS . 25711 1 279 264 GLU . 25711 1 280 265 GLY . 25711 1 281 266 LEU . 25711 1 282 267 PRO . 25711 1 283 268 LYS . 25711 1 284 269 PRO . 25711 1 285 270 LEU . 25711 1 286 271 THR . 25711 1 287 272 LEU . 25711 1 288 273 ARG . 25711 1 289 274 TRP . 25711 1 290 275 GLU . 25711 1 291 276 PRO . 25711 1 292 277 SER . 25711 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 25711 1 . ALA 2 2 25711 1 . HIS 3 3 25711 1 . HIS 4 4 25711 1 . HIS 5 5 25711 1 . HIS 6 6 25711 1 . HIS 7 7 25711 1 . HIS 8 8 25711 1 . VAL 9 9 25711 1 . ASP 10 10 25711 1 . ASP 11 11 25711 1 . ASP 12 12 25711 1 . ASP 13 13 25711 1 . LYS 14 14 25711 1 . ILE 15 15 25711 1 . GLY 16 16 25711 1 . SER 17 17 25711 1 . HIS 18 18 25711 1 . SER 19 19 25711 1 . MET 20 20 25711 1 . ARG 21 21 25711 1 . TYR 22 22 25711 1 . PHE 23 23 25711 1 . HIS 24 24 25711 1 . THR 25 25 25711 1 . SER 26 26 25711 1 . VAL 27 27 25711 1 . SER 28 28 25711 1 . ARG 29 29 25711 1 . PRO 30 30 25711 1 . GLY 31 31 25711 1 . ARG 32 32 25711 1 . GLY 33 33 25711 1 . GLU 34 34 25711 1 . PRO 35 35 25711 1 . ARG 36 36 25711 1 . PHE 37 37 25711 1 . ILE 38 38 25711 1 . THR 39 39 25711 1 . VAL 40 40 25711 1 . GLY 41 41 25711 1 . TYR 42 42 25711 1 . VAL 43 43 25711 1 . ASP 44 44 25711 1 . ASP 45 45 25711 1 . THR 46 46 25711 1 . LEU 47 47 25711 1 . PHE 48 48 25711 1 . VAL 49 49 25711 1 . ARG 50 50 25711 1 . PHE 51 51 25711 1 . ASP 52 52 25711 1 . SER 53 53 25711 1 . ASP 54 54 25711 1 . ALA 55 55 25711 1 . ALA 56 56 25711 1 . SER 57 57 25711 1 . PRO 58 58 25711 1 . ARG 59 59 25711 1 . GLU 60 60 25711 1 . GLU 61 61 25711 1 . PRO 62 62 25711 1 . ARG 63 63 25711 1 . ALA 64 64 25711 1 . PRO 65 65 25711 1 . TRP 66 66 25711 1 . ILE 67 67 25711 1 . GLU 68 68 25711 1 . GLN 69 69 25711 1 . GLU 70 70 25711 1 . GLY 71 71 25711 1 . PRO 72 72 25711 1 . GLU 73 73 25711 1 . TYR 74 74 25711 1 . TRP 75 75 25711 1 . ASP 76 76 25711 1 . ARG 77 77 25711 1 . GLU 78 78 25711 1 . THR 79 79 25711 1 . GLN 80 80 25711 1 . ILE 81 81 25711 1 . CYS 82 82 25711 1 . LYS 83 83 25711 1 . ALA 84 84 25711 1 . LYS 85 85 25711 1 . ALA 86 86 25711 1 . GLN 87 87 25711 1 . THR 88 88 25711 1 . ASP 89 89 25711 1 . ARG 90 90 25711 1 . GLU 91 91 25711 1 . ASP 92 92 25711 1 . LEU 93 93 25711 1 . ARG 94 94 25711 1 . THR 95 95 25711 1 . LEU 96 96 25711 1 . LEU 97 97 25711 1 . ARG 98 98 25711 1 . TYR 99 99 25711 1 . TYR 100 100 25711 1 . ASN 101 101 25711 1 . GLN 102 102 25711 1 . SER 103 103 25711 1 . GLU 104 104 25711 1 . ALA 105 105 25711 1 . GLY 106 106 25711 1 . SER 107 107 25711 1 . HIS 108 108 25711 1 . THR 109 109 25711 1 . LEU 110 110 25711 1 . GLN 111 111 25711 1 . ASN 112 112 25711 1 . MET 113 113 25711 1 . TYR 114 114 25711 1 . GLY 115 115 25711 1 . CYS 116 116 25711 1 . ASP 117 117 25711 1 . VAL 118 118 25711 1 . GLY 119 119 25711 1 . PRO 120 120 25711 1 . ASP 121 121 25711 1 . GLY 122 122 25711 1 . ARG 123 123 25711 1 . LEU 124 124 25711 1 . LEU 125 125 25711 1 . ARG 126 126 25711 1 . GLY 127 127 25711 1 . TYR 128 128 25711 1 . HIS 129 129 25711 1 . GLN 130 130 25711 1 . ASP 131 131 25711 1 . ALA 132 132 25711 1 . TYR 133 133 25711 1 . ASP 134 134 25711 1 . GLY 135 135 25711 1 . LYS 136 136 25711 1 . ASP 137 137 25711 1 . TYR 138 138 25711 1 . ILE 139 139 25711 1 . ALA 140 140 25711 1 . LEU 141 141 25711 1 . ASN 142 142 25711 1 . GLU 143 143 25711 1 . ASP 144 144 25711 1 . LEU 145 145 25711 1 . SER 146 146 25711 1 . SER 147 147 25711 1 . TRP 148 148 25711 1 . THR 149 149 25711 1 . ALA 150 150 25711 1 . ALA 151 151 25711 1 . ASP 152 152 25711 1 . THR 153 153 25711 1 . ALA 154 154 25711 1 . ALA 155 155 25711 1 . GLN 156 156 25711 1 . ILE 157 157 25711 1 . THR 158 158 25711 1 . GLN 159 159 25711 1 . ARG 160 160 25711 1 . LYS 161 161 25711 1 . TRP 162 162 25711 1 . GLU 163 163 25711 1 . ALA 164 164 25711 1 . ALA 165 165 25711 1 . ARG 166 166 25711 1 . VAL 167 167 25711 1 . ALA 168 168 25711 1 . GLU 169 169 25711 1 . GLN 170 170 25711 1 . LEU 171 171 25711 1 . ARG 172 172 25711 1 . ALA 173 173 25711 1 . TYR 174 174 25711 1 . LEU 175 175 25711 1 . GLU 176 176 25711 1 . GLY 177 177 25711 1 . GLU 178 178 25711 1 . CYS 179 179 25711 1 . VAL 180 180 25711 1 . GLU 181 181 25711 1 . TRP 182 182 25711 1 . LEU 183 183 25711 1 . ARG 184 184 25711 1 . ARG 185 185 25711 1 . TYR 186 186 25711 1 . LEU 187 187 25711 1 . GLU 188 188 25711 1 . ASN 189 189 25711 1 . GLY 190 190 25711 1 . LYS 191 191 25711 1 . GLU 192 192 25711 1 . THR 193 193 25711 1 . LEU 194 194 25711 1 . GLN 195 195 25711 1 . ARG 196 196 25711 1 . ALA 197 197 25711 1 . ASP 198 198 25711 1 . PRO 199 199 25711 1 . PRO 200 200 25711 1 . LYS 201 201 25711 1 . THR 202 202 25711 1 . HIS 203 203 25711 1 . VAL 204 204 25711 1 . THR 205 205 25711 1 . HIS 206 206 25711 1 . HIS 207 207 25711 1 . PRO 208 208 25711 1 . ILE 209 209 25711 1 . SER 210 210 25711 1 . ASP 211 211 25711 1 . HIS 212 212 25711 1 . GLU 213 213 25711 1 . ALA 214 214 25711 1 . THR 215 215 25711 1 . LEU 216 216 25711 1 . ARG 217 217 25711 1 . CYS 218 218 25711 1 . TRP 219 219 25711 1 . ALA 220 220 25711 1 . LEU 221 221 25711 1 . GLY 222 222 25711 1 . PHE 223 223 25711 1 . TYR 224 224 25711 1 . PRO 225 225 25711 1 . ALA 226 226 25711 1 . GLU 227 227 25711 1 . ILE 228 228 25711 1 . THR 229 229 25711 1 . LEU 230 230 25711 1 . THR 231 231 25711 1 . TRP 232 232 25711 1 . GLN 233 233 25711 1 . ARG 234 234 25711 1 . ASP 235 235 25711 1 . GLY 236 236 25711 1 . GLU 237 237 25711 1 . ASP 238 238 25711 1 . GLN 239 239 25711 1 . THR 240 240 25711 1 . GLN 241 241 25711 1 . ASP 242 242 25711 1 . THR 243 243 25711 1 . GLU 244 244 25711 1 . LEU 245 245 25711 1 . VAL 246 246 25711 1 . GLU 247 247 25711 1 . THR 248 248 25711 1 . ARG 249 249 25711 1 . PRO 250 250 25711 1 . ALA 251 251 25711 1 . GLY 252 252 25711 1 . ASP 253 253 25711 1 . ARG 254 254 25711 1 . THR 255 255 25711 1 . PHE 256 256 25711 1 . GLN 257 257 25711 1 . LYS 258 258 25711 1 . TRP 259 259 25711 1 . ALA 260 260 25711 1 . ALA 261 261 25711 1 . VAL 262 262 25711 1 . VAL 263 263 25711 1 . VAL 264 264 25711 1 . PRO 265 265 25711 1 . SER 266 266 25711 1 . GLY 267 267 25711 1 . GLU 268 268 25711 1 . GLU 269 269 25711 1 . GLN 270 270 25711 1 . ARG 271 271 25711 1 . TYR 272 272 25711 1 . THR 273 273 25711 1 . CYS 274 274 25711 1 . HIS 275 275 25711 1 . VAL 276 276 25711 1 . GLN 277 277 25711 1 . HIS 278 278 25711 1 . GLU 279 279 25711 1 . GLY 280 280 25711 1 . LEU 281 281 25711 1 . PRO 282 282 25711 1 . LYS 283 283 25711 1 . PRO 284 284 25711 1 . LEU 285 285 25711 1 . THR 286 286 25711 1 . LEU 287 287 25711 1 . ARG 288 288 25711 1 . TRP 289 289 25711 1 . GLU 290 290 25711 1 . PRO 291 291 25711 1 . SER 292 292 25711 1 stop_ save_ save_b2m _Entity.Sf_category entity _Entity.Sf_framecode b2m _Entity.Entry_ID 25711 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name b2m _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _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 ; 0, M 1, I 2, Q ...... 97, R 98, D 99, M ; _Entity.Polymer_author_seq_details ; The first residue (0, M) is the start codon from the bacterial expression system and hence not present in the native protein. ; _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 2 _Entity.Fragment human_beta-2_microglobulin _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11864.3434 _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 . 25711 2 2 1 ILE . 25711 2 3 2 GLN . 25711 2 4 3 ARG . 25711 2 5 4 THR . 25711 2 6 5 PRO . 25711 2 7 6 LYS . 25711 2 8 7 ILE . 25711 2 9 8 GLN . 25711 2 10 9 VAL . 25711 2 11 10 TYR . 25711 2 12 11 SER . 25711 2 13 12 ARG . 25711 2 14 13 HIS . 25711 2 15 14 PRO . 25711 2 16 15 ALA . 25711 2 17 16 GLU . 25711 2 18 17 ASN . 25711 2 19 18 GLY . 25711 2 20 19 LYS . 25711 2 21 20 SER . 25711 2 22 21 ASN . 25711 2 23 22 PHE . 25711 2 24 23 LEU . 25711 2 25 24 ASN . 25711 2 26 25 CYS . 25711 2 27 26 TYR . 25711 2 28 27 VAL . 25711 2 29 28 SER . 25711 2 30 29 GLY . 25711 2 31 30 PHE . 25711 2 32 31 HIS . 25711 2 33 32 PRO . 25711 2 34 33 SER . 25711 2 35 34 ASP . 25711 2 36 35 ILE . 25711 2 37 36 GLU . 25711 2 38 37 VAL . 25711 2 39 38 ASP . 25711 2 40 39 LEU . 25711 2 41 40 LEU . 25711 2 42 41 LYS . 25711 2 43 42 ASN . 25711 2 44 43 GLY . 25711 2 45 44 GLU . 25711 2 46 45 ARG . 25711 2 47 46 ILE . 25711 2 48 47 GLU . 25711 2 49 48 LYS . 25711 2 50 49 VAL . 25711 2 51 50 GLU . 25711 2 52 51 HIS . 25711 2 53 52 SER . 25711 2 54 53 ASP . 25711 2 55 54 LEU . 25711 2 56 55 SER . 25711 2 57 56 PHE . 25711 2 58 57 SER . 25711 2 59 58 LYS . 25711 2 60 59 ASP . 25711 2 61 60 TRP . 25711 2 62 61 SER . 25711 2 63 62 PHE . 25711 2 64 63 TYR . 25711 2 65 64 LEU . 25711 2 66 65 LEU . 25711 2 67 66 TYR . 25711 2 68 67 TYR . 25711 2 69 68 THR . 25711 2 70 69 GLU . 25711 2 71 70 PHE . 25711 2 72 71 THR . 25711 2 73 72 PRO . 25711 2 74 73 THR . 25711 2 75 74 GLU . 25711 2 76 75 LYS . 25711 2 77 76 ASP . 25711 2 78 77 GLU . 25711 2 79 78 TYR . 25711 2 80 79 ALA . 25711 2 81 80 CYS . 25711 2 82 81 ARG . 25711 2 83 82 VAL . 25711 2 84 83 ASN . 25711 2 85 84 HIS . 25711 2 86 85 VAL . 25711 2 87 86 THR . 25711 2 88 87 LEU . 25711 2 89 88 SER . 25711 2 90 89 GLN . 25711 2 91 90 PRO . 25711 2 92 91 LYS . 25711 2 93 92 ILE . 25711 2 94 93 VAL . 25711 2 95 94 LYS . 25711 2 96 95 TRP . 25711 2 97 96 ASP . 25711 2 98 97 ARG . 25711 2 99 98 ASP . 25711 2 100 99 MET . 25711 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 25711 2 . ILE 2 2 25711 2 . GLN 3 3 25711 2 . ARG 4 4 25711 2 . THR 5 5 25711 2 . PRO 6 6 25711 2 . LYS 7 7 25711 2 . ILE 8 8 25711 2 . GLN 9 9 25711 2 . VAL 10 10 25711 2 . TYR 11 11 25711 2 . SER 12 12 25711 2 . ARG 13 13 25711 2 . HIS 14 14 25711 2 . PRO 15 15 25711 2 . ALA 16 16 25711 2 . GLU 17 17 25711 2 . ASN 18 18 25711 2 . GLY 19 19 25711 2 . LYS 20 20 25711 2 . SER 21 21 25711 2 . ASN 22 22 25711 2 . PHE 23 23 25711 2 . LEU 24 24 25711 2 . ASN 25 25 25711 2 . CYS 26 26 25711 2 . TYR 27 27 25711 2 . VAL 28 28 25711 2 . SER 29 29 25711 2 . GLY 30 30 25711 2 . PHE 31 31 25711 2 . HIS 32 32 25711 2 . PRO 33 33 25711 2 . SER 34 34 25711 2 . ASP 35 35 25711 2 . ILE 36 36 25711 2 . GLU 37 37 25711 2 . VAL 38 38 25711 2 . ASP 39 39 25711 2 . LEU 40 40 25711 2 . LEU 41 41 25711 2 . LYS 42 42 25711 2 . ASN 43 43 25711 2 . GLY 44 44 25711 2 . GLU 45 45 25711 2 . ARG 46 46 25711 2 . ILE 47 47 25711 2 . GLU 48 48 25711 2 . LYS 49 49 25711 2 . VAL 50 50 25711 2 . GLU 51 51 25711 2 . HIS 52 52 25711 2 . SER 53 53 25711 2 . ASP 54 54 25711 2 . LEU 55 55 25711 2 . SER 56 56 25711 2 . PHE 57 57 25711 2 . SER 58 58 25711 2 . LYS 59 59 25711 2 . ASP 60 60 25711 2 . TRP 61 61 25711 2 . SER 62 62 25711 2 . PHE 63 63 25711 2 . TYR 64 64 25711 2 . LEU 65 65 25711 2 . LEU 66 66 25711 2 . TYR 67 67 25711 2 . TYR 68 68 25711 2 . THR 69 69 25711 2 . GLU 70 70 25711 2 . PHE 71 71 25711 2 . THR 72 72 25711 2 . PRO 73 73 25711 2 . THR 74 74 25711 2 . GLU 75 75 25711 2 . LYS 76 76 25711 2 . ASP 77 77 25711 2 . GLU 78 78 25711 2 . TYR 79 79 25711 2 . ALA 80 80 25711 2 . CYS 81 81 25711 2 . ARG 82 82 25711 2 . VAL 83 83 25711 2 . ASN 84 84 25711 2 . HIS 85 85 25711 2 . VAL 86 86 25711 2 . THR 87 87 25711 2 . LEU 88 88 25711 2 . SER 89 89 25711 2 . GLN 90 90 25711 2 . PRO 91 91 25711 2 . LYS 92 92 25711 2 . ILE 93 93 25711 2 . VAL 94 94 25711 2 . LYS 95 95 25711 2 . TRP 96 96 25711 2 . ASP 97 97 25711 2 . ARG 98 98 25711 2 . ASP 99 99 25711 2 . MET 100 100 25711 2 stop_ save_ save_TIS _Entity.Sf_category entity _Entity.Sf_framecode TIS _Entity.Entry_ID 25711 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name TIS _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RRLPIFSRL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment 'this antigen is derived from epidermal growth factor response factor 1' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1160.4475 _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 . 25711 3 2 . ARG . 25711 3 3 . LEU . 25711 3 4 . PRO . 25711 3 5 . ILE . 25711 3 6 . PHE . 25711 3 7 . SER . 25711 3 8 . ARG . 25711 3 9 . LEU . 25711 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 25711 3 . ARG 2 2 25711 3 . LEU 3 3 25711 3 . PRO 4 4 25711 3 . ILE 5 5 25711 3 . PHE 6 6 25711 3 . SER 7 7 25711 3 . ARG 8 8 25711 3 . LEU 9 9 25711 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 25711 _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 $05_heavy_chain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . 2705 . . . . . . . . . HLA-B . 25711 1 2 2 $b2m . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . B2M . 25711 1 3 3 $TIS . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25711 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 25711 _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 $05_heavy_chain . 'recombinant technology' 'Escherichia coli' undefined . . Escherichia coli BL21(DE3) Rosetta2 . plasmid . . 'pET 46 Ek/LIC' . . . 25711 1 2 2 $b2m . 'recombinant technology' 'Escherichia coli' undefined . . Escherichia coli K12 Xa90 . plasmid . . pHN1+ . . . 25711 1 3 3 $TIS . 'chemical synthesis' undefined undefined . . . . . . . 'chemical synthesis' . . 'chemical synthesis' . . . 25711 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_1 _Sample.Sf_category sample _Sample.Sf_framecode 1 _Sample.Entry_ID 25711 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 05t.TIS 'natural abundance' . . 3 $TIS . . 0.33 . . mM . . . . 25711 1 2 05t.b2m 'natural abundance' . . 2 $b2m . . 0.33 . . mM . . . . 25711 1 3 05t.hc '[U-13C; U-15N; U-2H]' . . 1 $05_heavy_chain . . 0.33 . . mM . . . . 25711 1 4 'Sodium Phosphate' 'natural abundance' . . . . . . 10.00 . . mM . . . . 25711 1 5 'Sodium Chloride' 'natural abundance' . . . . . . 150.00 . . mM . . . . 25711 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25711 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25711 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition1 _Sample_condition_list.Entry_ID 25711 _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' 0.160 . M 25711 1 pH 7.500 . pH 25711 1 pressure 1.000 . atm 25711 1 temperature 310.000 . K 25711 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 25711 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 25711 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignments 25711 1 stop_ save_ save_Topspin _Software.Sf_category software _Software.Sf_framecode Topspin _Software.Entry_ID 25711 _Software.ID 2 _Software.Name Topspin _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . http://www.bruker.com/ 25711 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 25711 2 stop_ save_ save_nmrDraw _Software.Sf_category software _Software.Sf_framecode nmrDraw _Software.Entry_ID 25711 _Software.ID 3 _Software.Name nmrDraw _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NIH . http://spin.niddk.nih.gov/NMRPipe/ 25711 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum analysis' 25711 3 'Spectrum display' 25711 3 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 25711 _Software.ID 4 _Software.Name nmrPipe _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NIH . http://spin.niddk.nih.gov/NMRPipe/ 25711 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 25711 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25711 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25711 _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 spectrometer_1 Bruker Avance . 600 . . . 25711 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 25711 _Experiment_list.ID 1 _Experiment_list.Details 'All experiments are TROSY-based.' 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 '3D HNCA' no . . . . . . . . . . 1 $1 isotropic . . 1 $sample_condition1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25711 1 2 '3D HN(CO)CA' no . . . . . . . . . . 1 $1 isotropic . . 1 $sample_condition1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25711 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $1 isotropic . . 1 $sample_condition1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25711 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 25711 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.2514495300 . . . . . . . . . 25711 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1 . . . . . . . . . 25711 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.1013291180 . . . . . . . . . 25711 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 25711 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition1 _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 '3D HNCA' 1 $1 isotropic 25711 1 2 '3D HN(CO)CA' 1 $1 isotropic 25711 1 3 '2D 1H-15N HSQC' . . . 25711 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 $CcpNmr_Analysis . . 25711 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 9 9 VAL H H 1 8.037 0.012 . 1 . 464 . . -6 VAL H . 25711 1 2 . 1 1 9 9 VAL N N 15 122.449 0.2 . 1 . 465 . . -6 VAL N . 25711 1 3 . 1 1 10 10 ASP H H 1 8.505 0.008 . 1 . 462 . . -5 ASP H . 25711 1 4 . 1 1 10 10 ASP N N 15 123.998 0.208 . 1 . 463 . . -5 ASP N . 25711 1 5 . 1 1 12 12 ASP H H 1 8.338 0.009 . 1 . 468 . . -3 ASP H . 25711 1 6 . 1 1 12 12 ASP N N 15 121.041 0.041 . 1 . 469 . . -3 ASP N . 25711 1 7 . 1 1 13 13 ASP H H 1 8.272 0.002 . 1 . 470 . . -2 ASP H . 25711 1 8 . 1 1 13 13 ASP N N 15 121.030 0.013 . 1 . 471 . . -2 ASP N . 25711 1 9 . 1 1 14 14 LYS H H 1 8.155 0.004 . 1 . 466 . . -1 LYS H . 25711 1 10 . 1 1 14 14 LYS N N 15 121.437 0.094 . 1 . 467 . . -1 LYS N . 25711 1 11 . 1 1 15 15 ILE H H 1 8.021 0.004 . 1 . 149 . . 0 ILE H . 25711 1 12 . 1 1 15 15 ILE N N 15 122.272 0.07 . 1 . 150 . . 0 ILE N . 25711 1 13 . 1 1 16 16 GLY H H 1 8.531 0.007 . 1 . 366 . . 1 GLY H . 25711 1 14 . 1 1 16 16 GLY CA C 13 45.277 . . 1 . 730 . . 1 GLY CA . 25711 1 15 . 1 1 16 16 GLY N N 15 113.419 0.051 . 1 . 367 . . 1 GLY N . 25711 1 16 . 1 1 17 17 SER H H 1 7.761 0.006 . 1 . 348 . . 2 SER H . 25711 1 17 . 1 1 17 17 SER CA C 13 57.569 . . 1 . 731 . . 2 SER CA . 25711 1 18 . 1 1 17 17 SER N N 15 115.009 0.063 . 1 . 349 . . 2 SER N . 25711 1 19 . 1 1 18 18 HIS H H 1 8.535 0.009 . 1 . 298 . . 3 HIS H . 25711 1 20 . 1 1 18 18 HIS CA C 13 54.619 0.014 . 1 . 486 . . 3 HIS CA . 25711 1 21 . 1 1 18 18 HIS N N 15 117.261 0.06 . 1 . 299 . . 3 HIS N . 25711 1 22 . 1 1 19 19 SER H H 1 9.497 0.001 . 1 . 336 . . 4 SER H . 25711 1 23 . 1 1 19 19 SER CA C 13 56.991 0.021 . 1 . 488 . . 4 SER CA . 25711 1 24 . 1 1 19 19 SER N N 15 116.081 0.073 . 1 . 337 . . 4 SER N . 25711 1 25 . 1 1 20 20 MET H H 1 9.182 0.004 . 1 . 87 . . 5 MET H . 25711 1 26 . 1 1 20 20 MET N N 15 124.470 0.11 . 1 . 88 . . 5 MET N . 25711 1 27 . 1 1 25 25 THR H H 1 8.989 0.005 . 1 . 4510 . . 10 THR H . 25711 1 28 . 1 1 25 25 THR CA C 13 63.520 . . 1 . 4576 . . 10 THR CA . 25711 1 29 . 1 1 25 25 THR N N 15 121.633 0.064 . 1 . 4511 . . 10 THR N . 25711 1 30 . 1 1 26 26 SER H H 1 9.588 0.004 . 1 . 454 . . 11 SER H . 25711 1 31 . 1 1 26 26 SER CA C 13 58.682 0.005 . 1 . 701 . . 11 SER CA . 25711 1 32 . 1 1 26 26 SER N N 15 123.992 0.004 . 1 . 455 . . 11 SER N . 25711 1 33 . 1 1 27 27 VAL H H 1 8.986 0.004 . 1 . 115 . . 12 VAL H . 25711 1 34 . 1 1 27 27 VAL CA C 13 59.734 0.015 . 1 . 496 . . 12 VAL CA . 25711 1 35 . 1 1 27 27 VAL N N 15 123.832 0.037 . 1 . 116 . . 12 VAL N . 25711 1 36 . 1 1 28 28 SER H H 1 9.487 0.008 . 1 . 153 . . 13 SER H . 25711 1 37 . 1 1 28 28 SER CA C 13 57.279 0.005 . 1 . 498 . . 13 SER CA . 25711 1 38 . 1 1 28 28 SER N N 15 122.179 0.095 . 1 . 154 . . 13 SER N . 25711 1 39 . 1 1 29 29 ARG H H 1 9.650 0.013 . 1 . 171 . . 14 ARG H . 25711 1 40 . 1 1 29 29 ARG CA C 13 52.816 . . 1 . 499 . . 14 ARG CA . 25711 1 41 . 1 1 29 29 ARG N N 15 121.198 0.087 . 1 . 172 . . 14 ARG N . 25711 1 42 . 1 1 31 31 GLY H H 1 8.077 0.001 . 1 . 448 . . 16 GLY H . 25711 1 43 . 1 1 31 31 GLY CA C 13 44.648 0.009 . 1 . 501 . . 16 GLY CA . 25711 1 44 . 1 1 31 31 GLY N N 15 107.914 0.046 . 1 . 449 . . 16 GLY N . 25711 1 45 . 1 1 32 32 ARG H H 1 8.480 0.001 . 1 . 163 . . 17 ARG H . 25711 1 46 . 1 1 32 32 ARG CA C 13 54.529 . . 1 . 500 . . 17 ARG CA . 25711 1 47 . 1 1 32 32 ARG N N 15 121.803 0.022 . 1 . 164 . . 17 ARG N . 25711 1 48 . 1 1 33 33 GLY H H 1 8.748 . . 1 . 461 . . 18 GLY H . 25711 1 49 . 1 1 33 33 GLY CA C 13 45.257 . . 1 . 705 . . 18 GLY CA . 25711 1 50 . 1 1 33 33 GLY N N 15 103.967 . . 1 . 460 . . 18 GLY N . 25711 1 51 . 1 1 34 34 GLU H H 1 8.502 0.008 . 1 . 210 . . 19 GLU H . 25711 1 52 . 1 1 34 34 GLU CA C 13 55.165 . . 1 . 706 . . 19 GLU CA . 25711 1 53 . 1 1 34 34 GLU N N 15 120.631 0.08 . 1 . 211 . . 19 GLU N . 25711 1 54 . 1 1 35 35 PRO CA C 13 63.705 . . 1 . 502 . . 20 PRO CA . 25711 1 55 . 1 1 36 36 ARG H H 1 8.638 0.009 . 1 . 53 . . 21 ARG H . 25711 1 56 . 1 1 36 36 ARG CA C 13 55.744 0.077 . 1 . 503 . . 21 ARG CA . 25711 1 57 . 1 1 36 36 ARG N N 15 126.747 0.227 . 1 . 54 . . 21 ARG N . 25711 1 58 . 1 1 37 37 PHE H H 1 9.252 0.002 . 1 . 9 . . 22 PHE H . 25711 1 59 . 1 1 37 37 PHE CA C 13 56.147 0.006 . 1 . 504 . . 22 PHE CA . 25711 1 60 . 1 1 37 37 PHE N N 15 131.099 0.104 . 1 . 10 . . 22 PHE N . 25711 1 61 . 1 1 38 38 ILE H H 1 8.789 0.01 . 1 . 61 . . 23 ILE H . 25711 1 62 . 1 1 38 38 ILE CA C 13 59.112 0.016 . 1 . 505 . . 23 ILE CA . 25711 1 63 . 1 1 38 38 ILE CB C 13 41.841 . . 1 . 4970 . . 23 ILE CB . 25711 1 64 . 1 1 38 38 ILE N N 15 125.920 0.166 . 1 . 62 . . 23 ILE N . 25711 1 65 . 1 1 39 39 THR H H 1 9.306 0.006 . 1 . 430 . . 24 THR H . 25711 1 66 . 1 1 39 39 THR CA C 13 56.992 0.0 . 1 . 506 . . 24 THR CA . 25711 1 67 . 1 1 39 39 THR N N 15 122.587 0.137 . 1 . 431 . . 24 THR N . 25711 1 68 . 1 1 40 40 VAL H H 1 8.155 0.019 . 1 . 230 . . 25 VAL H . 25711 1 69 . 1 1 40 40 VAL CA C 13 58.085 0.042 . 1 . 507 . . 25 VAL CA . 25711 1 70 . 1 1 40 40 VAL N N 15 120.042 0.121 . 1 . 231 . . 25 VAL N . 25711 1 71 . 1 1 41 41 GLY H H 1 7.981 0.002 . 1 . 402 . . 26 GLY H . 25711 1 72 . 1 1 41 41 GLY CA C 13 44.630 0.001 . 1 . 508 . . 26 GLY CA . 25711 1 73 . 1 1 41 41 GLY N N 15 108.546 0.043 . 1 . 403 . . 26 GLY N . 25711 1 74 . 1 1 42 42 TYR H H 1 9.625 0.002 . 1 . 99 . . 27 TYR H . 25711 1 75 . 1 1 42 42 TYR CA C 13 57.495 0.016 . 1 . 509 . . 27 TYR CA . 25711 1 76 . 1 1 42 42 TYR N N 15 124.167 0.071 . 1 . 100 . . 27 TYR N . 25711 1 77 . 1 1 43 43 VAL H H 1 8.963 0.011 . 1 . 141 . . 28 VAL H . 25711 1 78 . 1 1 43 43 VAL CA C 13 62.056 0.027 . 1 . 510 . . 28 VAL CA . 25711 1 79 . 1 1 43 43 VAL N N 15 122.443 0.065 . 1 . 142 . . 28 VAL N . 25711 1 80 . 1 1 44 44 ASP H H 1 9.847 0.005 . 1 . 41 . . 29 ASP H . 25711 1 81 . 1 1 44 44 ASP CA C 13 55.925 0.015 . 1 . 512 . . 29 ASP CA . 25711 1 82 . 1 1 44 44 ASP N N 15 127.637 0.102 . 1 . 42 . . 29 ASP N . 25711 1 83 . 1 1 45 45 ASP H H 1 6.966 0.01 . 1 . 416 . . 30 ASP H . 25711 1 84 . 1 1 45 45 ASP CA C 13 54.706 0.007 . 1 . 513 . . 30 ASP CA . 25711 1 85 . 1 1 45 45 ASP N N 15 120.443 0.123 . 1 . 417 . . 30 ASP N . 25711 1 86 . 1 1 46 46 THR H H 1 9.747 0.007 . 1 . 179 . . 31 THR H . 25711 1 87 . 1 1 46 46 THR CA C 13 63.637 0.03 . 1 . 514 . . 31 THR CA . 25711 1 88 . 1 1 46 46 THR N N 15 121.330 0.079 . 1 . 180 . . 31 THR N . 25711 1 89 . 1 1 47 47 LEU H H 1 8.726 0.009 . 1 . 1 . . 32 LEU H . 25711 1 90 . 1 1 47 47 LEU CA C 13 55.586 0.031 . 1 . 515 . . 32 LEU CA . 25711 1 91 . 1 1 47 47 LEU N N 15 134.845 0.105 . 1 . 2 . . 32 LEU N . 25711 1 92 . 1 1 48 48 PHE H H 1 9.313 0.005 . 1 . 137 . . 33 PHE H . 25711 1 93 . 1 1 48 48 PHE CA C 13 56.984 0.026 . 1 . 516 . . 33 PHE CA . 25711 1 94 . 1 1 48 48 PHE N N 15 122.526 0.177 . 1 . 138 . . 33 PHE N . 25711 1 95 . 1 1 49 49 VAL H H 1 6.813 0.005 . 1 . 444 . . 34 VAL H . 25711 1 96 . 1 1 49 49 VAL CA C 13 59.731 0.024 . 1 . 518 . . 34 VAL CA . 25711 1 97 . 1 1 49 49 VAL N N 15 115.648 0.115 . 1 . 445 . . 34 VAL N . 25711 1 98 . 1 1 50 50 ARG H H 1 8.395 0.021 . 1 . 356 . . 35 ARG H . 25711 1 99 . 1 1 50 50 ARG CA C 13 53.555 0.029 . 1 . 519 . . 35 ARG CA . 25711 1 100 . 1 1 50 50 ARG N N 15 114.445 0.154 . 1 . 357 . . 35 ARG N . 25711 1 101 . 1 1 51 51 PHE H H 1 9.154 0.001 . 1 . 101 . . 36 PHE H . 25711 1 102 . 1 1 51 51 PHE CA C 13 57.817 0.018 . 1 . 520 . . 36 PHE CA . 25711 1 103 . 1 1 51 51 PHE N N 15 123.757 0.109 . 1 . 102 . . 36 PHE N . 25711 1 104 . 1 1 52 52 ASP H H 1 8.020 0.004 . 1 . 25 . . 37 ASP H . 25711 1 105 . 1 1 52 52 ASP CA C 13 51.883 0.006 . 1 . 521 . . 37 ASP CA . 25711 1 106 . 1 1 52 52 ASP N N 15 129.392 0.165 . 1 . 26 . . 37 ASP N . 25711 1 107 . 1 1 53 53 SER H H 1 9.816 0.009 . 1 . 131 . . 38 SER H . 25711 1 108 . 1 1 53 53 SER CA C 13 61.198 0.035 . 1 . 522 . . 38 SER CA . 25711 1 109 . 1 1 53 53 SER N N 15 122.932 0.088 . 1 . 132 . . 38 SER N . 25711 1 110 . 1 1 54 54 ASP H H 1 8.781 0.007 . 1 . 119 . . 39 ASP H . 25711 1 111 . 1 1 54 54 ASP CA C 13 55.420 2.898 . 1 . 523 . . 39 ASP CA . 25711 1 112 . 1 1 54 54 ASP N N 15 123.641 0.155 . 1 . 120 . . 39 ASP N . 25711 1 113 . 1 1 55 55 ALA H H 1 7.681 0.005 . 1 . 89 . . 40 ALA H . 25711 1 114 . 1 1 55 55 ALA CA C 13 51.731 0.034 . 1 . 524 . . 40 ALA CA . 25711 1 115 . 1 1 55 55 ALA N N 15 124.530 0.14 . 1 . 90 . . 40 ALA N . 25711 1 116 . 1 1 56 56 ALA H H 1 8.401 0.018 . 1 . 121 . . 41 ALA H . 25711 1 117 . 1 1 56 56 ALA CA C 13 54.191 0.008 . 1 . 525 . . 41 ALA CA . 25711 1 118 . 1 1 56 56 ALA N N 15 123.315 0.214 . 1 . 122 . . 41 ALA N . 25711 1 119 . 1 1 57 57 SER H H 1 8.182 0.011 . 1 . 374 . . 42 SER H . 25711 1 120 . 1 1 57 57 SER CA C 13 54.732 . . 1 . 526 . . 42 SER CA . 25711 1 121 . 1 1 57 57 SER N N 15 111.883 0.023 . 1 . 375 . . 42 SER N . 25711 1 122 . 1 1 62 62 PRO CA C 13 61.733 . . 1 . 719 . . 47 PRO CA . 25711 1 123 . 1 1 63 63 ARG H H 1 8.405 0.011 . 1 . 432 . . 48 ARG H . 25711 1 124 . 1 1 63 63 ARG CA C 13 52.796 0.015 . 1 . 566 . . 48 ARG CA . 25711 1 125 . 1 1 63 63 ARG N N 15 119.040 0.104 . 1 . 433 . . 48 ARG N . 25711 1 126 . 1 1 64 64 ALA H H 1 7.065 0.005 . 1 . 220 . . 49 ALA H . 25711 1 127 . 1 1 64 64 ALA CA C 13 49.203 . . 1 . 528 . . 49 ALA CA . 25711 1 128 . 1 1 64 64 ALA N N 15 120.304 0.108 . 1 . 221 . . 49 ALA N . 25711 1 129 . 1 1 65 65 PRO CA C 13 64.790 . . 1 . 721 . . 50 PRO CA . 25711 1 130 . 1 1 66 66 TRP H H 1 6.597 0.006 . 1 . 376 . . 51 TRP H . 25711 1 131 . 1 1 66 66 TRP CA C 13 55.064 0.018 . 1 . 529 . . 51 TRP CA . 25711 1 132 . 1 1 66 66 TRP N N 15 111.741 0.048 . 1 . 377 . . 51 TRP N . 25711 1 133 . 1 1 67 67 ILE H H 1 6.721 0.002 . 1 . 198 . . 52 ILE H . 25711 1 134 . 1 1 67 67 ILE CA C 13 56.962 0.006 . 1 . 530 . . 52 ILE CA . 25711 1 135 . 1 1 67 67 ILE N N 15 120.877 0.099 . 1 . 199 . . 52 ILE N . 25711 1 136 . 1 1 68 68 GLU H H 1 7.376 0.004 . 1 . 157 . . 53 GLU H . 25711 1 137 . 1 1 68 68 GLU CA C 13 58.990 0.034 . 1 . 531 . . 53 GLU CA . 25711 1 138 . 1 1 68 68 GLU N N 15 122.082 0.045 . 1 . 158 . . 53 GLU N . 25711 1 139 . 1 1 69 69 GLN H H 1 7.530 0.002 . 1 . 368 . . 54 GLN H . 25711 1 140 . 1 1 69 69 GLN CA C 13 56.123 0.024 . 1 . 533 . . 54 GLN CA . 25711 1 141 . 1 1 69 69 GLN N N 15 113.090 0.069 . 1 . 369 . . 54 GLN N . 25711 1 142 . 1 1 70 70 GLU H H 1 7.765 0.007 . 1 . 192 . . 55 GLU H . 25711 1 143 . 1 1 70 70 GLU CA C 13 56.548 0.013 . 1 . 534 . . 55 GLU CA . 25711 1 144 . 1 1 70 70 GLU N N 15 121.005 0.097 . 1 . 193 . . 55 GLU N . 25711 1 145 . 1 1 71 71 GLY H H 1 8.806 0.007 . 1 . 390 . . 56 GLY H . 25711 1 146 . 1 1 71 71 GLY CA C 13 44.958 . . 1 . 535 . . 56 GLY CA . 25711 1 147 . 1 1 71 71 GLY N N 15 109.185 0.058 . 1 . 391 . . 56 GLY N . 25711 1 148 . 1 1 72 72 PRO CA C 13 65.618 0.069 . 1 . 555 . . 57 PRO CA . 25711 1 149 . 1 1 73 73 GLU H H 1 9.341 0.007 . 1 . 284 . . 58 GLU H . 25711 1 150 . 1 1 73 73 GLU CA C 13 59.296 0.027 . 1 . 554 . . 58 GLU CA . 25711 1 151 . 1 1 73 73 GLU N N 15 117.848 0.061 . 1 . 285 . . 58 GLU N . 25711 1 152 . 1 1 74 74 TYR H H 1 8.003 0.005 . 1 . 93 . . 59 TYR H . 25711 1 153 . 1 1 74 74 TYR CA C 13 60.480 0.66 . 1 . 536 . . 59 TYR CA . 25711 1 154 . 1 1 74 74 TYR N N 15 124.276 0.126 . 1 . 94 . . 59 TYR N . 25711 1 155 . 1 1 75 75 TRP H H 1 7.125 0.004 . 1 . 214 . . 60 TRP H . 25711 1 156 . 1 1 75 75 TRP CA C 13 58.620 0.024 . 1 . 527 . . 60 TRP CA . 25711 1 157 . 1 1 75 75 TRP N N 15 120.663 0.07 . 1 . 215 . . 60 TRP N . 25711 1 158 . 1 1 76 76 ASP H H 1 8.959 0.007 . 1 . 418 . . 61 ASP H . 25711 1 159 . 1 1 76 76 ASP CA C 13 57.591 0.024 . 1 . 511 . . 61 ASP CA . 25711 1 160 . 1 1 76 76 ASP N N 15 122.723 0.074 . 1 . 419 . . 61 ASP N . 25711 1 161 . 1 1 77 77 ARG H H 1 7.748 0.009 . 1 . 151 . . 62 ARG H . 25711 1 162 . 1 1 77 77 ARG CA C 13 59.157 . . 1 . 720 . . 62 ARG CA . 25711 1 163 . 1 1 77 77 ARG N N 15 122.181 0.093 . 1 . 152 . . 62 ARG N . 25711 1 164 . 1 1 78 78 GLU H H 1 8.380 0.007 . 1 . 302 . . 63 GLU H . 25711 1 165 . 1 1 78 78 GLU CA C 13 58.712 0.008 . 1 . 541 . . 63 GLU CA . 25711 1 166 . 1 1 78 78 GLU N N 15 117.787 0.102 . 1 . 303 . . 63 GLU N . 25711 1 167 . 1 1 80 80 GLN H H 1 8.153 0.007 . 1 . 442 . . 65 GLN H . 25711 1 168 . 1 1 80 80 GLN CA C 13 59.214 0.04 . 1 . 699 . . 65 GLN CA . 25711 1 169 . 1 1 80 80 GLN N N 15 121.697 0.05 . 1 . 443 . . 65 GLN N . 25711 1 170 . 1 1 81 81 ILE H H 1 8.194 0.007 . 1 . 456 . . 66 ILE H . 25711 1 171 . 1 1 81 81 ILE CA C 13 65.562 0.002 . 1 . 713 . . 66 ILE CA . 25711 1 172 . 1 1 81 81 ILE N N 15 122.191 0.112 . 1 . 457 . . 66 ILE N . 25711 1 173 . 1 1 82 82 CYS H H 1 8.140 0.028 . 1 . 272 . . 67 CYS H . 25711 1 174 . 1 1 82 82 CYS CA C 13 65.299 0.065 . 1 . 700 . . 67 CYS CA . 25711 1 175 . 1 1 82 82 CYS N N 15 118.564 0.102 . 1 . 273 . . 67 CYS N . 25711 1 176 . 1 1 83 83 LYS H H 1 8.062 0.001 . 1 . 312 . . 68 LYS H . 25711 1 177 . 1 1 83 83 LYS CA C 13 59.645 0.026 . 1 . 619 . . 68 LYS CA . 25711 1 178 . 1 1 83 83 LYS N N 15 117.013 0.044 . 1 . 313 . . 68 LYS N . 25711 1 179 . 1 1 84 84 ALA H H 1 7.944 0.002 . 1 . 117 . . 69 ALA H . 25711 1 180 . 1 1 84 84 ALA CA C 13 54.275 . . 1 . 622 . . 69 ALA CA . 25711 1 181 . 1 1 84 84 ALA N N 15 123.742 0.048 . 1 . 118 . . 69 ALA N . 25711 1 182 . 1 1 86 86 ALA CA C 13 54.964 . . 1 . 725 . . 71 ALA CA . 25711 1 183 . 1 1 87 87 GLN H H 1 7.475 0.008 . 1 . 324 . . 72 GLN H . 25711 1 184 . 1 1 87 87 GLN CA C 13 58.611 . . 1 . 715 . . 72 GLN CA . 25711 1 185 . 1 1 87 87 GLN N N 15 116.638 0.048 . 1 . 325 . . 72 GLN N . 25711 1 186 . 1 1 90 90 ARG H H 1 7.712 0.008 . 1 . 4524 . . 75 ARG H . 25711 1 187 . 1 1 90 90 ARG CA C 13 60.127 0.03 . 1 . 4577 . . 75 ARG CA . 25711 1 188 . 1 1 90 90 ARG N N 15 118.644 0.023 . 1 . 4525 . . 75 ARG N . 25711 1 189 . 1 1 91 91 GLU H H 1 7.500 0.007 . 1 . 4501 . . 76 GLU H . 25711 1 190 . 1 1 91 91 GLU CA C 13 58.557 0.052 . 1 . 4567 . . 76 GLU CA . 25711 1 191 . 1 1 91 91 GLU N N 15 119.839 0.048 . 1 . 4502 . . 76 GLU N . 25711 1 192 . 1 1 92 92 ASP H H 1 9.120 0.007 . 1 . 4546 . . 77 ASP H . 25711 1 193 . 1 1 92 92 ASP CA C 13 57.400 . . 1 . 717 . . 77 ASP CA . 25711 1 194 . 1 1 92 92 ASP N N 15 123.891 0.13 . 1 . 4547 . . 77 ASP N . 25711 1 195 . 1 1 93 93 LEU H H 1 8.788 0.006 . 1 . 216 . . 78 LEU H . 25711 1 196 . 1 1 93 93 LEU CA C 13 58.421 0.019 . 1 . 544 . . 78 LEU CA . 25711 1 197 . 1 1 93 93 LEU N N 15 120.488 0.141 . 1 . 217 . . 78 LEU N . 25711 1 198 . 1 1 94 94 ARG H H 1 7.172 0.005 . 1 . 250 . . 79 ARG H . 25711 1 199 . 1 1 94 94 ARG CA C 13 59.159 0.023 . 1 . 543 . . 79 ARG CA . 25711 1 200 . 1 1 94 94 ARG N N 15 119.073 0.073 . 1 . 251 . . 79 ARG N . 25711 1 201 . 1 1 95 95 THR H H 1 8.364 0.027 . 1 . 175 . . 80 THR H . 25711 1 202 . 1 1 95 95 THR CA C 13 65.737 0.005 . 1 . 548 . . 80 THR CA . 25711 1 203 . 1 1 95 95 THR N N 15 121.143 0.222 . 1 . 176 . . 80 THR N . 25711 1 204 . 1 1 96 96 LEU H H 1 8.294 0.021 . 1 . 145 . . 81 LEU H . 25711 1 205 . 1 1 96 96 LEU CA C 13 58.420 0.031 . 1 . 550 . . 81 LEU CA . 25711 1 206 . 1 1 96 96 LEU N N 15 122.495 0.231 . 1 . 146 . . 81 LEU N . 25711 1 207 . 1 1 97 97 LEU H H 1 7.182 0.015 . 1 . 310 . . 82 LEU H . 25711 1 208 . 1 1 97 97 LEU N N 15 117.018 0.099 . 1 . 311 . . 82 LEU N . 25711 1 209 . 1 1 98 98 ARG H H 1 7.218 0.003 . 1 . 304 . . 83 ARG H . 25711 1 210 . 1 1 98 98 ARG CA C 13 58.340 0.033 . 1 . 551 . . 83 ARG CA . 25711 1 211 . 1 1 98 98 ARG N N 15 117.189 0.003 . 1 . 305 . . 83 ARG N . 25711 1 212 . 1 1 99 99 TYR H H 1 8.640 0.003 . 1 . 196 . . 84 TYR H . 25711 1 213 . 1 1 99 99 TYR CA C 13 57.205 0.003 . 1 . 634 . . 84 TYR CA . 25711 1 214 . 1 1 99 99 TYR N N 15 120.997 0.018 . 1 . 197 . . 84 TYR N . 25711 1 215 . 1 1 100 100 TYR H H 1 8.109 0.024 . 1 . 362 . . 85 TYR H . 25711 1 216 . 1 1 100 100 TYR CA C 13 59.148 0.024 . 1 . 552 . . 85 TYR CA . 25711 1 217 . 1 1 100 100 TYR N N 15 113.712 0.09 . 1 . 363 . . 85 TYR N . 25711 1 218 . 1 1 101 101 ASN H H 1 7.957 0.01 . 1 . 440 . . 86 ASN H . 25711 1 219 . 1 1 101 101 ASN CA C 13 54.238 0.022 . 1 . 553 . . 86 ASN CA . 25711 1 220 . 1 1 101 101 ASN N N 15 121.183 0.083 . 1 . 441 . . 86 ASN N . 25711 1 221 . 1 1 102 102 GLN H H 1 8.926 0.01 . 1 . 276 . . 87 GLN H . 25711 1 222 . 1 1 102 102 GLN N N 15 118.417 0.079 . 1 . 277 . . 87 GLN N . 25711 1 223 . 1 1 105 105 ALA CA C 13 52.781 . . 1 . 727 . . 90 ALA CA . 25711 1 224 . 1 1 106 106 GLY H H 1 7.539 0.005 . 1 . 422 . . 91 GLY H . 25711 1 225 . 1 1 106 106 GLY CA C 13 43.952 0.028 . 1 . 557 . . 91 GLY CA . 25711 1 226 . 1 1 106 106 GLY N N 15 105.758 0.041 . 1 . 423 . . 91 GLY N . 25711 1 227 . 1 1 107 107 SER H H 1 8.050 0.004 . 1 . 344 . . 92 SER H . 25711 1 228 . 1 1 107 107 SER CA C 13 57.102 0.011 . 1 . 558 . . 92 SER CA . 25711 1 229 . 1 1 107 107 SER N N 15 115.281 0.033 . 1 . 345 . . 92 SER N . 25711 1 230 . 1 1 108 108 HIS H H 1 8.563 0.003 . 1 . 85 . . 93 HIS H . 25711 1 231 . 1 1 108 108 HIS CA C 13 54.668 0.009 . 1 . 560 . . 93 HIS CA . 25711 1 232 . 1 1 108 108 HIS N N 15 124.577 0.08 . 1 . 86 . . 93 HIS N . 25711 1 233 . 1 1 109 109 THR H H 1 8.578 0.008 . 1 . 358 . . 94 THR H . 25711 1 234 . 1 1 109 109 THR CA C 13 61.616 0.016 . 1 . 561 . . 94 THR CA . 25711 1 235 . 1 1 109 109 THR N N 15 114.275 0.108 . 1 . 359 . . 94 THR N . 25711 1 236 . 1 1 110 110 LEU H H 1 9.865 0.008 . 1 . 7 . . 95 LEU H . 25711 1 237 . 1 1 110 110 LEU CA C 13 53.739 . . 1 . 691 . . 95 LEU CA . 25711 1 238 . 1 1 110 110 LEU N N 15 131.124 0.137 . 1 . 8 . . 95 LEU N . 25711 1 239 . 1 1 111 111 GLN CA C 13 53.610 . . 1 . 556 . . 96 GLN CA . 25711 1 240 . 1 1 112 112 ASN H H 1 9.274 0.014 . 1 . 248 . . 97 ASN H . 25711 1 241 . 1 1 112 112 ASN N N 15 119.058 0.059 . 1 . 249 . . 97 ASN N . 25711 1 242 . 1 1 113 113 MET CA C 13 57.223 . . 1 . 567 . . 98 MET CA . 25711 1 243 . 1 1 114 114 TYR H H 1 8.387 0.035 . 1 . 268 . . 99 TYR H . 25711 1 244 . 1 1 114 114 TYR CA C 13 57.092 . . 1 . 572 . . 99 TYR CA . 25711 1 245 . 1 1 114 114 TYR N N 15 118.860 0.117 . 1 . 269 . . 99 TYR N . 25711 1 246 . 1 1 115 115 GLY H H 1 8.647 0.009 . 1 . 408 . . 100 GLY H . 25711 1 247 . 1 1 115 115 GLY CA C 13 45.504 0.006 . 1 . 571 . . 100 GLY CA . 25711 1 248 . 1 1 115 115 GLY N N 15 104.428 0.028 . 1 . 409 . . 100 GLY N . 25711 1 249 . 1 1 116 116 CYS H H 1 8.885 0.004 . 1 . 382 . . 101 CYS H . 25711 1 250 . 1 1 116 116 CYS CA C 13 52.927 0.045 . 1 . 574 . . 101 CYS CA . 25711 1 251 . 1 1 116 116 CYS N N 15 111.108 0.058 . 1 . 383 . . 101 CYS N . 25711 1 252 . 1 1 117 117 ASP H H 1 8.997 0.005 . 1 . 173 . . 102 ASP H . 25711 1 253 . 1 1 117 117 ASP CA C 13 52.379 0.013 . 1 . 575 . . 102 ASP CA . 25711 1 254 . 1 1 117 117 ASP N N 15 121.857 0.081 . 1 . 174 . . 102 ASP N . 25711 1 255 . 1 1 118 118 VAL H H 1 9.557 0.003 . 1 . 181 . . 103 VAL H . 25711 1 256 . 1 1 118 118 VAL CA C 13 59.682 0.022 . 1 . 576 . . 103 VAL CA . 25711 1 257 . 1 1 118 118 VAL N N 15 121.285 0.091 . 1 . 182 . . 103 VAL N . 25711 1 258 . 1 1 119 119 GLY H H 1 8.590 0.005 . 1 . 380 . . 104 GLY H . 25711 1 259 . 1 1 119 119 GLY CA C 13 44.240 . . 1 . 577 . . 104 GLY CA . 25711 1 260 . 1 1 119 119 GLY N N 15 111.232 0.094 . 1 . 381 . . 104 GLY N . 25711 1 261 . 1 1 120 120 PRO CA C 13 64.497 . . 1 . 718 . . 105 PRO CA . 25711 1 262 . 1 1 121 121 ASP H H 1 8.104 0.015 . 1 . 340 . . 106 ASP H . 25711 1 263 . 1 1 121 121 ASP CA C 13 52.612 0.017 . 1 . 559 . . 106 ASP CA . 25711 1 264 . 1 1 121 121 ASP N N 15 115.678 0.065 . 1 . 341 . . 106 ASP N . 25711 1 265 . 1 1 122 122 GLY H H 1 8.409 0.001 . 1 . 396 . . 107 GLY H . 25711 1 266 . 1 1 122 122 GLY CA C 13 45.210 0.014 . 1 . 578 . . 107 GLY CA . 25711 1 267 . 1 1 122 122 GLY N N 15 108.710 0.069 . 1 . 397 . . 107 GLY N . 25711 1 268 . 1 1 123 123 ARG H H 1 7.545 0.001 . 1 . 260 . . 108 ARG H . 25711 1 269 . 1 1 123 123 ARG CA C 13 54.696 0.024 . 1 . 579 . . 108 ARG CA . 25711 1 270 . 1 1 123 123 ARG N N 15 118.862 0.107 . 1 . 261 . . 108 ARG N . 25711 1 271 . 1 1 124 124 LEU H H 1 8.712 0.009 . 1 . 127 . . 109 LEU H . 25711 1 272 . 1 1 124 124 LEU CA C 13 56.170 0.028 . 1 . 580 . . 109 LEU CA . 25711 1 273 . 1 1 124 124 LEU N N 15 122.893 0.103 . 1 . 128 . . 109 LEU N . 25711 1 274 . 1 1 125 125 LEU H H 1 9.481 0.021 . 1 . 15 . . 110 LEU H . 25711 1 275 . 1 1 125 125 LEU CA C 13 55.513 0.017 . 1 . 581 . . 110 LEU CA . 25711 1 276 . 1 1 125 125 LEU N N 15 129.885 0.172 . 1 . 16 . . 110 LEU N . 25711 1 277 . 1 1 126 126 ARG H H 1 7.357 0.002 . 1 . 328 . . 111 ARG H . 25711 1 278 . 1 1 126 126 ARG CA C 13 55.451 0.003 . 1 . 582 . . 111 ARG CA . 25711 1 279 . 1 1 126 126 ARG N N 15 116.283 0.09 . 1 . 329 . . 111 ARG N . 25711 1 280 . 1 1 127 127 GLY H H 1 8.601 0.006 . 1 . 386 . . 112 GLY H . 25711 1 281 . 1 1 127 127 GLY CA C 13 43.491 0.018 . 1 . 583 . . 112 GLY CA . 25711 1 282 . 1 1 127 127 GLY N N 15 110.649 0.025 . 1 . 387 . . 112 GLY N . 25711 1 283 . 1 1 128 128 TYR H H 1 8.530 0.006 . 1 . 420 . . 113 TYR H . 25711 1 284 . 1 1 128 128 TYR CA C 13 53.049 5.514 . 1 . 487 . . 113 TYR CA . 25711 1 285 . 1 1 128 128 TYR N N 15 117.212 0.113 . 1 . 421 . . 113 TYR N . 25711 1 286 . 1 1 129 129 HIS H H 1 9.707 0.019 . 1 . 414 . . 114 HIS H . 25711 1 287 . 1 1 129 129 HIS CA C 13 59.238 0.044 . 1 . 585 . . 114 HIS CA . 25711 1 288 . 1 1 129 129 HIS N N 15 119.654 0.152 . 1 . 415 . . 114 HIS N . 25711 1 289 . 1 1 130 130 GLN H H 1 9.908 0.002 . 1 . 65 . . 115 GLN H . 25711 1 290 . 1 1 130 130 GLN CA C 13 55.303 . . 1 . 694 . . 115 GLN CA . 25711 1 291 . 1 1 130 130 GLN N N 15 125.747 0.162 . 1 . 66 . . 115 GLN N . 25711 1 292 . 1 1 131 131 ASP H H 1 8.123 0.011 . 1 . 4534 . . 116 ASP H . 25711 1 293 . 1 1 131 131 ASP CA C 13 55.011 0.01 . 1 . 704 . . 116 ASP CA . 25711 1 294 . 1 1 131 131 ASP N N 15 121.675 0.049 . 1 . 4535 . . 116 ASP N . 25711 1 295 . 1 1 132 132 ALA H H 1 9.103 0.011 . 1 . 71 . . 117 ALA H . 25711 1 296 . 1 1 132 132 ALA CA C 13 53.964 . . 1 . 564 . . 117 ALA CA . 25711 1 297 . 1 1 132 132 ALA N N 15 125.453 0.139 . 1 . 72 . . 117 ALA N . 25711 1 298 . 1 1 133 133 TYR CA C 13 54.275 0.011 . 1 . 587 . . 118 TYR CA . 25711 1 299 . 1 1 134 134 ASP H H 1 9.782 0.008 . 1 . 21 . . 119 ASP H . 25711 1 300 . 1 1 134 134 ASP CA C 13 55.421 0.067 . 1 . 586 . . 119 ASP CA . 25711 1 301 . 1 1 134 134 ASP N N 15 129.606 . . 1 . 473 . . 119 ASP N . 25711 1 302 . 1 1 135 135 GLY H H 1 9.440 0.017 . 1 . 426 . . 120 GLY H . 25711 1 303 . 1 1 135 135 GLY CA C 13 44.141 0.026 . 1 . 588 . . 120 GLY CA . 25711 1 304 . 1 1 135 135 GLY N N 15 102.615 0.054 . 1 . 427 . . 120 GLY N . 25711 1 305 . 1 1 136 136 LYS H H 1 7.374 0.002 . 1 . 262 . . 121 LYS H . 25711 1 306 . 1 1 136 136 LYS CA C 13 53.663 . . 1 . 589 . . 121 LYS CA . 25711 1 307 . 1 1 136 136 LYS N N 15 118.920 0.069 . 1 . 263 . . 121 LYS N . 25711 1 308 . 1 1 137 137 ASP H H 1 8.551 0.008 . 1 . 165 . . 122 ASP H . 25711 1 309 . 1 1 137 137 ASP CA C 13 57.797 . . 1 . 549 . . 122 ASP CA . 25711 1 310 . 1 1 137 137 ASP N N 15 121.666 0.033 . 1 . 166 . . 122 ASP N . 25711 1 311 . 1 1 138 138 TYR CA C 13 60.117 . . 1 . 726 . . 123 TYR CA . 25711 1 312 . 1 1 139 139 ILE H H 1 7.656 0.022 . 1 . 346 . . 124 ILE H . 25711 1 313 . 1 1 139 139 ILE CA C 13 60.159 0.021 . 1 . 593 . . 124 ILE CA . 25711 1 314 . 1 1 139 139 ILE N N 15 115.094 0.132 . 1 . 347 . . 124 ILE N . 25711 1 315 . 1 1 140 140 ALA H H 1 8.791 0.004 . 1 . 11 . . 125 ALA H . 25711 1 316 . 1 1 140 140 ALA CA C 13 51.420 0.021 . 1 . 592 . . 125 ALA CA . 25711 1 317 . 1 1 140 140 ALA N N 15 130.234 0.088 . 1 . 12 . . 125 ALA N . 25711 1 318 . 1 1 141 141 LEU H H 1 9.194 0.025 . 1 . 55 . . 126 LEU H . 25711 1 319 . 1 1 141 141 LEU CA C 13 54.727 0.026 . 1 . 594 . . 126 LEU CA . 25711 1 320 . 1 1 141 141 LEU N N 15 126.155 0.024 . 1 . 56 . . 126 LEU N . 25711 1 321 . 1 1 142 142 ASN H H 1 8.825 0.015 . 1 . 51 . . 127 ASN H . 25711 1 322 . 1 1 142 142 ASN CA C 13 52.831 0.006 . 1 . 590 . . 127 ASN CA . 25711 1 323 . 1 1 142 142 ASN N N 15 127.088 0.086 . 1 . 52 . . 127 ASN N . 25711 1 324 . 1 1 143 143 GLU H H 1 8.978 0.005 . 1 . 238 . . 128 GLU H . 25711 1 325 . 1 1 143 143 GLU CA C 13 58.974 0.032 . 1 . 591 . . 128 GLU CA . 25711 1 326 . 1 1 143 143 GLU N N 15 119.774 0.086 . 1 . 239 . . 128 GLU N . 25711 1 327 . 1 1 144 144 ASP H H 1 7.527 0.022 . 1 . 330 . . 129 ASP H . 25711 1 328 . 1 1 144 144 ASP CA C 13 53.948 0.016 . 1 . 596 . . 129 ASP CA . 25711 1 329 . 1 1 144 144 ASP N N 15 116.367 0.209 . 1 . 331 . . 129 ASP N . 25711 1 330 . 1 1 145 145 LEU H H 1 8.768 0.003 . 1 . 300 . . 130 LEU H . 25711 1 331 . 1 1 145 145 LEU CA C 13 55.484 0.012 . 1 . 600 . . 130 LEU CA . 25711 1 332 . 1 1 145 145 LEU N N 15 117.198 0.081 . 1 . 301 . . 130 LEU N . 25711 1 333 . 1 1 146 146 SER H H 1 8.425 0.002 . 1 . 392 . . 131 SER H . 25711 1 334 . 1 1 146 146 SER CA C 13 57.694 0.02 . 1 . 601 . . 131 SER CA . 25711 1 335 . 1 1 146 146 SER N N 15 109.116 0.063 . 1 . 393 . . 131 SER N . 25711 1 336 . 1 1 147 147 SER H H 1 8.177 0.001 . 1 . 306 . . 132 SER H . 25711 1 337 . 1 1 147 147 SER CA C 13 56.495 0.006 . 1 . 602 . . 132 SER CA . 25711 1 338 . 1 1 147 147 SER N N 15 117.155 0.092 . 1 . 307 . . 132 SER N . 25711 1 339 . 1 1 148 148 TRP H H 1 8.600 0.016 . 1 . 19 . . 133 TRP H . 25711 1 340 . 1 1 148 148 TRP CA C 13 55.779 0.018 . 1 . 570 . . 133 TRP CA . 25711 1 341 . 1 1 148 148 TRP N N 15 119.494 0.144 . 1 . 20 . . 133 TRP N . 25711 1 342 . 1 1 149 149 THR H H 1 9.672 0.004 . 1 . 274 . . 134 THR H . 25711 1 343 . 1 1 149 149 THR CA C 13 63.070 0.033 . 1 . 603 . . 134 THR CA . 25711 1 344 . 1 1 149 149 THR N N 15 115.812 6.018 . 1 . 275 . . 134 THR N . 25711 1 345 . 1 1 150 150 ALA H H 1 9.193 0.009 . 1 . 3 . . 135 ALA H . 25711 1 346 . 1 1 150 150 ALA CA C 13 50.206 0.028 . 1 . 604 . . 135 ALA CA . 25711 1 347 . 1 1 150 150 ALA N N 15 133.969 0.155 . 1 . 4 . . 135 ALA N . 25711 1 348 . 1 1 151 151 ALA H H 1 8.485 0.009 . 1 . 75 . . 136 ALA H . 25711 1 349 . 1 1 151 151 ALA CA C 13 54.404 0.006 . 1 . 605 . . 136 ALA CA . 25711 1 350 . 1 1 151 151 ALA N N 15 125.371 0.074 . 1 . 76 . . 136 ALA N . 25711 1 351 . 1 1 152 152 ASP H H 1 7.367 0.006 . 1 . 352 . . 137 ASP H . 25711 1 352 . 1 1 152 152 ASP CA C 13 52.591 0.004 . 1 . 609 . . 137 ASP CA . 25711 1 353 . 1 1 152 152 ASP N N 15 114.540 0.102 . 1 . 353 . . 137 ASP N . 25711 1 354 . 1 1 153 153 THR H H 1 7.923 0.006 . 1 . 424 . . 138 THR H . 25711 1 355 . 1 1 153 153 THR CA C 13 65.139 0.015 . 1 . 610 . . 138 THR CA . 25711 1 356 . 1 1 153 153 THR N N 15 109.979 0.052 . 1 . 425 . . 138 THR N . 25711 1 357 . 1 1 154 154 ALA H H 1 7.797 0.007 . 1 . 39 . . 139 ALA H . 25711 1 358 . 1 1 154 154 ALA CA C 13 54.551 0.043 . 1 . 611 . . 139 ALA CA . 25711 1 359 . 1 1 154 154 ALA N N 15 127.921 0.074 . 1 . 40 . . 139 ALA N . 25711 1 360 . 1 1 155 155 ALA H H 1 8.222 0.012 . 1 . 252 . . 140 ALA H . 25711 1 361 . 1 1 155 155 ALA CA C 13 53.843 0.009 . 1 . 612 . . 140 ALA CA . 25711 1 362 . 1 1 155 155 ALA N N 15 119.099 0.163 . 1 . 253 . . 140 ALA N . 25711 1 363 . 1 1 156 156 GLN H H 1 7.571 0.005 . 1 . 314 . . 141 GLN H . 25711 1 364 . 1 1 156 156 GLN CA C 13 58.316 0.027 . 1 . 613 . . 141 GLN CA . 25711 1 365 . 1 1 156 156 GLN N N 15 116.962 0.021 . 1 . 315 . . 141 GLN N . 25711 1 366 . 1 1 157 157 ILE H H 1 7.849 0.003 . 1 . 109 . . 142 ILE H . 25711 1 367 . 1 1 157 157 ILE N N 15 123.841 0.083 . 1 . 110 . . 142 ILE N . 25711 1 368 . 1 1 158 158 THR H H 1 6.875 0.012 . 1 . 282 . . 143 THR H . 25711 1 369 . 1 1 158 158 THR CA C 13 56.572 . . 1 . 722 . . 143 THR CA . 25711 1 370 . 1 1 158 158 THR N N 15 118.181 0.057 . 1 . 283 . . 143 THR N . 25711 1 371 . 1 1 159 159 GLN H H 1 8.623 0.018 . 1 . 434 . . 144 GLN H . 25711 1 372 . 1 1 159 159 GLN CA C 13 61.988 3.305 . 1 . 635 . . 144 GLN CA . 25711 1 373 . 1 1 159 159 GLN N N 15 120.807 0.137 . 1 . 435 . . 144 GLN N . 25711 1 374 . 1 1 160 160 ARG H H 1 7.782 0.003 . 1 . 292 . . 145 ARG H . 25711 1 375 . 1 1 160 160 ARG CA C 13 59.342 . . 1 . 692 . . 145 ARG CA . 25711 1 376 . 1 1 160 160 ARG N N 15 117.748 0.088 . 1 . 293 . . 145 ARG N . 25711 1 377 . 1 1 161 161 LYS H H 1 7.702 0.006 . 1 . 183 . . 146 LYS H . 25711 1 378 . 1 1 161 161 LYS CA C 13 59.770 0.004 . 1 . 614 . . 146 LYS CA . 25711 1 379 . 1 1 161 161 LYS N N 15 121.344 0.012 . 1 . 184 . . 146 LYS N . 25711 1 380 . 1 1 162 162 TRP H H 1 9.291 0.001 . 1 . 125 . . 147 TRP H . 25711 1 381 . 1 1 162 162 TRP CA C 13 58.126 0.065 . 1 . 615 . . 147 TRP CA . 25711 1 382 . 1 1 162 162 TRP N N 15 123.165 0.084 . 1 . 126 . . 147 TRP N . 25711 1 383 . 1 1 163 163 GLU H H 1 9.440 0.005 . 1 . 63 . . 148 GLU H . 25711 1 384 . 1 1 163 163 GLU CA C 13 60.025 . . 1 . 693 . . 148 GLU CA . 25711 1 385 . 1 1 163 163 GLU N N 15 125.930 0.08 . 1 . 64 . . 148 GLU N . 25711 1 386 . 1 1 164 164 ALA H H 1 7.966 0.009 . 1 . 103 . . 149 ALA H . 25711 1 387 . 1 1 164 164 ALA CA C 13 54.924 0.006 . 1 . 537 . . 149 ALA CA . 25711 1 388 . 1 1 164 164 ALA N N 15 123.907 0.148 . 1 . 104 . . 149 ALA N . 25711 1 389 . 1 1 165 165 ALA H H 1 7.797 0.004 . 1 . 308 . . 150 ALA H . 25711 1 390 . 1 1 165 165 ALA CA C 13 51.596 0.01 . 1 . 616 . . 150 ALA CA . 25711 1 391 . 1 1 165 165 ALA N N 15 117.061 0.076 . 1 . 309 . . 150 ALA N . 25711 1 392 . 1 1 166 166 ARG H H 1 7.915 0.003 . 1 . 342 . . 151 ARG H . 25711 1 393 . 1 1 166 166 ARG CA C 13 57.139 0.032 . 1 . 617 . . 151 ARG CA . 25711 1 394 . 1 1 166 166 ARG N N 15 115.476 0.055 . 1 . 343 . . 151 ARG N . 25711 1 395 . 1 1 167 167 VAL H H 1 8.096 0.002 . 1 . 254 . . 152 VAL H . 25711 1 396 . 1 1 167 167 VAL CA C 13 66.272 0.001 . 1 . 618 . . 152 VAL CA . 25711 1 397 . 1 1 167 167 VAL N N 15 118.899 0.092 . 1 . 255 . . 152 VAL N . 25711 1 398 . 1 1 168 168 ALA H H 1 9.668 0.004 . 1 . 428 . . 153 ALA H . 25711 1 399 . 1 1 168 168 ALA CA C 13 55.946 0.021 . 1 . 497 . . 153 ALA CA . 25711 1 400 . 1 1 168 168 ALA N N 15 121.628 0.048 . 1 . 429 . . 153 ALA N . 25711 1 401 . 1 1 169 169 GLU H H 1 8.026 0.084 . 1 . 258 . . 154 GLU H . 25711 1 402 . 1 1 169 169 GLU CA C 13 59.496 0.022 . 1 . 690 . . 154 GLU CA . 25711 1 403 . 1 1 169 169 GLU N N 15 116.518 0.812 . 1 . 259 . . 154 GLU N . 25711 1 404 . 1 1 170 170 GLN H H 1 7.435 0.004 . 1 . 452 . . 155 GLN H . 25711 1 405 . 1 1 170 170 GLN CA C 13 58.205 . . 1 . 708 . . 155 GLN CA . 25711 1 406 . 1 1 170 170 GLN N N 15 119.778 0.091 . 1 . 453 . . 155 GLN N . 25711 1 407 . 1 1 171 171 LEU CA C 13 57.398 . . 1 . 724 . . 156 LEU CA . 25711 1 408 . 1 1 172 172 ARG H H 1 9.318 0.008 . 1 . 189 . . 157 ARG H . 25711 1 409 . 1 1 172 172 ARG CA C 13 60.489 0.065 . 1 . 695 . . 157 ARG CA . 25711 1 410 . 1 1 172 172 ARG N N 15 121.097 0.068 . 1 . 4507 . . 157 ARG N . 25711 1 411 . 1 1 173 173 ALA H H 1 7.395 0.005 . 1 . 280 . . 158 ALA H . 25711 1 412 . 1 1 173 173 ALA CA C 13 54.646 . . 1 . 599 . . 158 ALA CA . 25711 1 413 . 1 1 173 173 ALA N N 15 118.336 0.132 . 1 . 281 . . 158 ALA N . 25711 1 414 . 1 1 174 174 TYR H H 1 7.448 0.006 . 1 . 458 . . 159 TYR H . 25711 1 415 . 1 1 174 174 TYR CA C 13 61.127 . . 1 . 714 . . 159 TYR CA . 25711 1 416 . 1 1 174 174 TYR N N 15 119.418 0.055 . 1 . 459 . . 159 TYR N . 25711 1 417 . 1 1 175 175 LEU H H 1 9.095 0.01 . 1 . 161 . . 160 LEU H . 25711 1 418 . 1 1 175 175 LEU CA C 13 57.962 0.042 . 1 . 493 . . 160 LEU CA . 25711 1 419 . 1 1 175 175 LEU N N 15 122.497 0.046 . 1 . 162 . . 160 LEU N . 25711 1 420 . 1 1 176 176 GLU H H 1 8.367 0.018 . 1 . 388 . . 161 GLU H . 25711 1 421 . 1 1 176 176 GLU CA C 13 56.800 0.02 . 1 . 623 . . 161 GLU CA . 25711 1 422 . 1 1 176 176 GLU N N 15 109.679 0.177 . 1 . 389 . . 161 GLU N . 25711 1 423 . 1 1 177 177 GLY H H 1 7.354 0.005 . 1 . 398 . . 162 GLY H . 25711 1 424 . 1 1 177 177 GLY CA C 13 45.492 0.011 . 1 . 624 . . 162 GLY CA . 25711 1 425 . 1 1 177 177 GLY N N 15 108.697 0.078 . 1 . 399 . . 162 GLY N . 25711 1 426 . 1 1 178 178 GLU H H 1 8.598 0.012 . 1 . 13 . . 163 GLU H . 25711 1 427 . 1 1 178 178 GLU CA C 13 60.891 0.013 . 1 . 625 . . 163 GLU CA . 25711 1 428 . 1 1 178 178 GLU N N 15 130.020 0.114 . 1 . 14 . . 163 GLU N . 25711 1 429 . 1 1 179 179 CYS H H 1 8.806 0.011 . 1 . 412 . . 164 CYS H . 25711 1 430 . 1 1 179 179 CYS CA C 13 61.618 0.015 . 1 . 626 . . 164 CYS CA . 25711 1 431 . 1 1 179 179 CYS N N 15 118.085 0.073 . 1 . 413 . . 164 CYS N . 25711 1 432 . 1 1 180 180 VAL H H 1 6.354 0.004 . 1 . 350 . . 165 VAL H . 25711 1 433 . 1 1 180 180 VAL CA C 13 65.367 0.031 . 1 . 627 . . 165 VAL CA . 25711 1 434 . 1 1 180 180 VAL N N 15 114.895 0.03 . 1 . 351 . . 165 VAL N . 25711 1 435 . 1 1 181 181 GLU H H 1 8.349 0.009 . 1 . 224 . . 166 GLU H . 25711 1 436 . 1 1 181 181 GLU CA C 13 59.046 0.021 . 1 . 547 . . 166 GLU CA . 25711 1 437 . 1 1 181 181 GLU N N 15 120.468 0.224 . 1 . 225 . . 166 GLU N . 25711 1 438 . 1 1 182 182 TRP H H 1 9.079 0.02 . 1 . 218 . . 167 TRP H . 25711 1 439 . 1 1 182 182 TRP CA C 13 61.489 0.017 . 1 . 696 . . 167 TRP CA . 25711 1 440 . 1 1 182 182 TRP N N 15 120.672 0.128 . 1 . 219 . . 167 TRP N . 25711 1 441 . 1 1 183 183 LEU H H 1 7.978 0.041 . 1 . 187 . . 168 LEU H . 25711 1 442 . 1 1 183 183 LEU CA C 13 59.038 0.004 . 1 . 697 . . 168 LEU CA . 25711 1 443 . 1 1 183 183 LEU N N 15 121.261 0.132 . 1 . 188 . . 168 LEU N . 25711 1 444 . 1 1 184 184 ARG H H 1 8.038 0.007 . 1 . 322 . . 169 ARG H . 25711 1 445 . 1 1 184 184 ARG CA C 13 59.898 0.007 . 1 . 689 . . 169 ARG CA . 25711 1 446 . 1 1 184 184 ARG N N 15 116.742 0.136 . 1 . 323 . . 169 ARG N . 25711 1 447 . 1 1 185 185 ARG H H 1 7.336 0.002 . 1 . 155 . . 170 ARG H . 25711 1 448 . 1 1 185 185 ARG CA C 13 58.744 . . 1 . 532 . . 170 ARG CA . 25711 1 449 . 1 1 185 185 ARG N N 15 122.049 0.087 . 1 . 156 . . 170 ARG N . 25711 1 450 . 1 1 187 187 LEU H H 1 8.461 0.001 . 1 . 296 . . 172 LEU H . 25711 1 451 . 1 1 187 187 LEU CA C 13 57.299 0.078 . 1 . 628 . . 172 LEU CA . 25711 1 452 . 1 1 187 187 LEU N N 15 117.368 0.008 . 1 . 297 . . 172 LEU N . 25711 1 453 . 1 1 188 188 GLU H H 1 7.537 0.003 . 1 . 270 . . 173 GLU H . 25711 1 454 . 1 1 188 188 GLU N N 15 118.621 0.064 . 1 . 271 . . 173 GLU N . 25711 1 455 . 1 1 189 189 ASN H H 1 8.762 0.015 . 1 . 436 . . 174 ASN H . 25711 1 456 . 1 1 189 189 ASN CA C 13 55.279 0.001 . 1 . 629 . . 174 ASN CA . 25711 1 457 . 1 1 189 189 ASN N N 15 121.319 0.052 . 1 . 437 . . 174 ASN N . 25711 1 458 . 1 1 190 190 GLY H H 1 8.753 0.012 . 1 . 400 . . 175 GLY H . 25711 1 459 . 1 1 190 190 GLY CA C 13 44.555 0.008 . 1 . 630 . . 175 GLY CA . 25711 1 460 . 1 1 190 190 GLY N N 15 108.705 0.199 . 1 . 401 . . 175 GLY N . 25711 1 461 . 1 1 191 191 LYS H H 1 6.978 0.005 . 1 . 135 . . 176 LYS H . 25711 1 462 . 1 1 191 191 LYS CA C 13 60.835 0.022 . 1 . 631 . . 176 LYS CA . 25711 1 463 . 1 1 191 191 LYS N N 15 122.828 0.082 . 1 . 136 . . 176 LYS N . 25711 1 464 . 1 1 192 192 GLU H H 1 8.704 0.005 . 1 . 290 . . 177 GLU H . 25711 1 465 . 1 1 192 192 GLU CA C 13 59.008 0.033 . 1 . 632 . . 177 GLU CA . 25711 1 466 . 1 1 192 192 GLU N N 15 117.733 0.063 . 1 . 291 . . 177 GLU N . 25711 1 467 . 1 1 193 193 THR H H 1 7.665 0.005 . 1 . 406 . . 178 THR H . 25711 1 468 . 1 1 193 193 THR CA C 13 61.866 0.058 . 1 . 633 . . 178 THR CA . 25711 1 469 . 1 1 193 193 THR N N 15 105.297 0.088 . 1 . 407 . . 178 THR N . 25711 1 470 . 1 1 194 194 LEU H H 1 8.566 0.004 . 1 . 212 . . 179 LEU H . 25711 1 471 . 1 1 194 194 LEU CA C 13 55.922 0.003 . 1 . 636 . . 179 LEU CA . 25711 1 472 . 1 1 194 194 LEU N N 15 120.328 0.171 . 1 . 213 . . 179 LEU N . 25711 1 473 . 1 1 195 195 GLN H H 1 7.540 0.007 . 1 . 364 . . 180 GLN H . 25711 1 474 . 1 1 195 195 GLN CA C 13 55.360 0.044 . 1 . 637 . . 180 GLN CA . 25711 1 475 . 1 1 195 195 GLN N N 15 113.465 0.12 . 1 . 365 . . 180 GLN N . 25711 1 476 . 1 1 196 196 ARG H H 1 7.105 0.002 . 1 . 200 . . 181 ARG H . 25711 1 477 . 1 1 196 196 ARG CA C 13 54.760 0.007 . 1 . 638 . . 181 ARG CA . 25711 1 478 . 1 1 196 196 ARG N N 15 120.860 0.065 . 1 . 201 . . 181 ARG N . 25711 1 479 . 1 1 197 197 ALA H H 1 8.635 0.009 . 1 . 35 . . 182 ALA H . 25711 1 480 . 1 1 197 197 ALA CA C 13 51.087 0.017 . 1 . 639 . . 182 ALA CA . 25711 1 481 . 1 1 197 197 ALA N N 15 128.318 0.091 . 1 . 36 . . 182 ALA N . 25711 1 482 . 1 1 198 198 ASP H H 1 9.628 0.001 . 1 . 57 . . 183 ASP H . 25711 1 483 . 1 1 198 198 ASP N N 15 126.088 0.092 . 1 . 58 . . 183 ASP N . 25711 1 484 . 1 1 200 200 PRO CA C 13 61.779 . . 1 . 641 . . 185 PRO CA . 25711 1 485 . 1 1 201 201 LYS H H 1 9.667 0.007 . 1 . 67 . . 186 LYS H . 25711 1 486 . 1 1 201 201 LYS CA C 13 56.302 0.008 . 1 . 640 . . 186 LYS CA . 25711 1 487 . 1 1 201 201 LYS N N 15 125.797 0.192 . 1 . 68 . . 186 LYS N . 25711 1 488 . 1 1 202 202 THR H H 1 8.475 0.02 . 1 . 316 . . 187 THR H . 25711 1 489 . 1 1 202 202 THR CA C 13 59.213 0.012 . 1 . 584 . . 187 THR CA . 25711 1 490 . 1 1 202 202 THR N N 15 116.837 0.025 . 1 . 317 . . 187 THR N . 25711 1 491 . 1 1 203 203 HIS H H 1 8.234 0.003 . 1 . 318 . . 188 HIS H . 25711 1 492 . 1 1 203 203 HIS CA C 13 56.174 0.028 . 1 . 642 . . 188 HIS CA . 25711 1 493 . 1 1 203 203 HIS N N 15 116.576 0.202 . 1 . 319 . . 188 HIS N . 25711 1 494 . 1 1 204 204 VAL H H 1 8.797 0.023 . 1 . 185 . . 189 VAL H . 25711 1 495 . 1 1 204 204 VAL CA C 13 60.547 0.012 . 1 . 698 . . 189 VAL CA . 25711 1 496 . 1 1 204 204 VAL N N 15 121.420 0.056 . 1 . 186 . . 189 VAL N . 25711 1 497 . 1 1 205 205 THR H H 1 9.894 0.011 . 1 . 242 . . 190 THR H . 25711 1 498 . 1 1 205 205 THR CA C 13 60.436 0.019 . 1 . 643 . . 190 THR CA . 25711 1 499 . 1 1 205 205 THR N N 15 119.502 0.164 . 1 . 243 . . 190 THR N . 25711 1 500 . 1 1 206 206 HIS H H 1 7.940 0.006 . 1 . 133 . . 191 HIS H . 25711 1 501 . 1 1 206 206 HIS CA C 13 55.070 0.027 . 1 . 685 . . 191 HIS CA . 25711 1 502 . 1 1 206 206 HIS N N 15 122.792 0.097 . 1 . 134 . . 191 HIS N . 25711 1 503 . 1 1 207 207 HIS H H 1 8.425 0.022 . 1 . 438 . . 192 HIS H . 25711 1 504 . 1 1 207 207 HIS CA C 13 51.812 . . 1 . 684 . . 192 HIS CA . 25711 1 505 . 1 1 207 207 HIS N N 15 123.835 0.255 . 1 . 439 . . 192 HIS N . 25711 1 506 . 1 1 208 208 PRO CA C 13 63.802 . . 1 . 645 . . 193 PRO CA . 25711 1 507 . 1 1 209 209 ILE H H 1 8.581 0.009 . 1 . 107 . . 194 ILE H . 25711 1 508 . 1 1 209 209 ILE CA C 13 61.971 0.051 . 1 . 646 . . 194 ILE CA . 25711 1 509 . 1 1 209 209 ILE N N 15 123.671 0.182 . 1 . 108 . . 194 ILE N . 25711 1 510 . 1 1 210 210 SER H H 1 8.363 0.01 . 1 . 332 . . 195 SER H . 25711 1 511 . 1 1 210 210 SER CA C 13 56.475 . . 1 . 647 . . 195 SER CA . 25711 1 512 . 1 1 210 210 SER N N 15 116.315 0.097 . 1 . 333 . . 195 SER N . 25711 1 513 . 1 1 212 212 HIS H H 1 8.255 0.012 . 1 . 446 . . 197 HIS H . 25711 1 514 . 1 1 212 212 HIS CA C 13 55.894 0.034 . 1 . 702 . . 197 HIS CA . 25711 1 515 . 1 1 212 212 HIS N N 15 114.167 0.193 . 1 . 447 . . 197 HIS N . 25711 1 516 . 1 1 213 213 GLU H H 1 7.474 0.007 . 1 . 208 . . 198 GLU H . 25711 1 517 . 1 1 213 213 GLU CA C 13 55.311 0.029 . 1 . 495 . . 198 GLU CA . 25711 1 518 . 1 1 213 213 GLU N N 15 120.881 0.078 . 1 . 209 . . 198 GLU N . 25711 1 519 . 1 1 214 214 ALA H H 1 9.050 0.009 . 1 . 113 . . 199 ALA H . 25711 1 520 . 1 1 214 214 ALA CA C 13 50.590 0.007 . 1 . 494 . . 199 ALA CA . 25711 1 521 . 1 1 214 214 ALA CB C 13 21.919 . . 1 . 4969 . . 199 ALA CB . 25711 1 522 . 1 1 214 214 ALA N N 15 123.699 0.11 . 1 . 114 . . 199 ALA N . 25711 1 523 . 1 1 215 215 THR H H 1 8.555 0.03 . 1 . 266 . . 200 THR H . 25711 1 524 . 1 1 215 215 THR CA C 13 61.763 0.026 . 1 . 568 . . 200 THR CA . 25711 1 525 . 1 1 215 215 THR N N 15 118.766 0.244 . 1 . 267 . . 200 THR N . 25711 1 526 . 1 1 216 216 LEU H H 1 8.775 0.005 . 1 . 49 . . 201 LEU H . 25711 1 527 . 1 1 216 216 LEU CA C 13 52.666 0.034 . 1 . 595 . . 201 LEU CA . 25711 1 528 . 1 1 216 216 LEU N N 15 127.037 0.062 . 1 . 50 . . 201 LEU N . 25711 1 529 . 1 1 217 217 ARG H H 1 9.189 0.029 . 1 . 91 . . 202 ARG H . 25711 1 530 . 1 1 217 217 ARG CA C 13 55.032 0.028 . 1 . 489 . . 202 ARG CA . 25711 1 531 . 1 1 217 217 ARG N N 15 124.389 0.129 . 1 . 92 . . 202 ARG N . 25711 1 532 . 1 1 218 218 CYS H H 1 9.917 0.005 . 1 . 29 . . 203 CYS H . 25711 1 533 . 1 1 218 218 CYS CA C 13 53.469 0.016 . 1 . 707 . . 203 CYS CA . 25711 1 534 . 1 1 218 218 CYS N N 15 128.827 0.075 . 1 . 30 . . 203 CYS N . 25711 1 535 . 1 1 219 219 TRP H H 1 9.422 0.016 . 1 . 47 . . 204 TRP H . 25711 1 536 . 1 1 219 219 TRP CA C 13 57.227 0.036 . 1 . 648 . . 204 TRP CA . 25711 1 537 . 1 1 219 219 TRP N N 15 127.037 0.134 . 1 . 48 . . 204 TRP N . 25711 1 538 . 1 1 220 220 ALA H H 1 9.029 0.004 . 1 . 190 . . 205 ALA H . 25711 1 539 . 1 1 220 220 ALA CA C 13 50.730 0.006 . 1 . 653 . . 205 ALA CA . 25711 1 540 . 1 1 220 220 ALA N N 15 121.109 0.008 . 1 . 191 . . 205 ALA N . 25711 1 541 . 1 1 221 221 LEU H H 1 9.338 0.008 . 1 . 143 . . 206 LEU H . 25711 1 542 . 1 1 221 221 LEU CA C 13 53.907 0.006 . 1 . 517 . . 206 LEU CA . 25711 1 543 . 1 1 221 221 LEU N N 15 122.387 0.091 . 1 . 144 . . 206 LEU N . 25711 1 544 . 1 1 222 222 GLY H H 1 8.641 0.01 . 1 . 378 . . 207 GLY H . 25711 1 545 . 1 1 222 222 GLY CA C 13 46.864 0.008 . 1 . 709 . . 207 GLY CA . 25711 1 546 . 1 1 222 222 GLY N N 15 111.423 0.076 . 1 . 379 . . 207 GLY N . 25711 1 547 . 1 1 223 223 PHE H H 1 7.554 0.003 . 1 . 370 . . 208 PHE H . 25711 1 548 . 1 1 223 223 PHE CA C 13 53.794 0.028 . 1 . 649 . . 208 PHE CA . 25711 1 549 . 1 1 223 223 PHE N N 15 112.759 0.092 . 1 . 371 . . 208 PHE N . 25711 1 550 . 1 1 224 224 TYR H H 1 9.102 0.001 . 1 . 204 . . 209 TYR H . 25711 1 551 . 1 1 224 224 TYR CA C 13 58.060 . . 1 . 650 . . 209 TYR CA . 25711 1 552 . 1 1 224 224 TYR N N 15 120.797 0.095 . 1 . 205 . . 209 TYR N . 25711 1 553 . 1 1 225 225 PRO CA C 13 62.124 0.042 . 1 . 673 . . 210 PRO CA . 25711 1 554 . 1 1 226 226 ALA H H 1 8.254 0.009 . 1 . 240 . . 211 ALA H . 25711 1 555 . 1 1 226 226 ALA CA C 13 54.565 0.017 . 1 . 597 . . 211 ALA CA . 25711 1 556 . 1 1 226 226 ALA N N 15 119.790 0.068 . 1 . 241 . . 211 ALA N . 25711 1 557 . 1 1 227 227 GLU H H 1 7.415 0.007 . 1 . 246 . . 212 GLU H . 25711 1 558 . 1 1 227 227 GLU CA C 13 57.452 0.027 . 1 . 598 . . 212 GLU CA . 25711 1 559 . 1 1 227 227 GLU N N 15 119.206 0.05 . 1 . 247 . . 212 GLU N . 25711 1 560 . 1 1 228 228 ILE H H 1 7.520 0.002 . 1 . 83 . . 213 ILE H . 25711 1 561 . 1 1 228 228 ILE CA C 13 60.581 0.026 . 1 . 546 . . 213 ILE CA . 25711 1 562 . 1 1 228 228 ILE N N 15 124.769 0.101 . 1 . 84 . . 213 ILE N . 25711 1 563 . 1 1 229 229 THR H H 1 8.260 0.022 . 1 . 202 . . 214 THR H . 25711 1 564 . 1 1 229 229 THR CA C 13 62.016 0.043 . 1 . 545 . . 214 THR CA . 25711 1 565 . 1 1 229 229 THR N N 15 120.916 0.147 . 1 . 203 . . 214 THR N . 25711 1 566 . 1 1 230 230 LEU H H 1 8.670 0.015 . 1 . 31 . . 215 LEU H . 25711 1 567 . 1 1 230 230 LEU CA C 13 53.724 0.008 . 1 . 710 . . 215 LEU CA . 25711 1 568 . 1 1 230 230 LEU N N 15 128.583 0.18 . 1 . 32 . . 215 LEU N . 25711 1 569 . 1 1 231 231 THR H H 1 8.640 0.003 . 1 . 338 . . 216 THR H . 25711 1 570 . 1 1 231 231 THR CA C 13 60.181 0.025 . 1 . 492 . . 216 THR CA . 25711 1 571 . 1 1 231 231 THR N N 15 115.954 0.132 . 1 . 339 . . 216 THR N . 25711 1 572 . 1 1 232 232 TRP H H 1 9.137 0.015 . 1 . 129 . . 217 TRP H . 25711 1 573 . 1 1 232 232 TRP CA C 13 56.671 0.022 . 1 . 491 . . 217 TRP CA . 25711 1 574 . 1 1 232 232 TRP N N 15 122.968 0.153 . 1 . 130 . . 217 TRP N . 25711 1 575 . 1 1 233 233 GLN H H 1 9.977 0.009 . 1 . 236 . . 218 GLN H . 25711 1 576 . 1 1 233 233 GLN CA C 13 53.895 0.004 . 1 . 644 . . 218 GLN CA . 25711 1 577 . 1 1 233 233 GLN N N 15 119.858 0.089 . 1 . 237 . . 218 GLN N . 25711 1 578 . 1 1 234 234 ARG H H 1 8.645 0.02 . 1 . 169 . . 219 ARG H . 25711 1 579 . 1 1 234 234 ARG CA C 13 54.352 0.022 . 1 . 652 . . 219 ARG CA . 25711 1 580 . 1 1 234 234 ARG N N 15 121.667 0.081 . 1 . 170 . . 219 ARG N . 25711 1 581 . 1 1 235 235 ASP H H 1 9.362 0.022 . 1 . 17 . . 220 ASP H . 25711 1 582 . 1 1 235 235 ASP CA C 13 55.512 0.009 . 1 . 703 . . 220 ASP CA . 25711 1 583 . 1 1 235 235 ASP N N 15 129.725 0.168 . 1 . 18 . . 220 ASP N . 25711 1 584 . 1 1 236 236 GLY H H 1 8.604 0.008 . 1 . 410 . . 221 GLY H . 25711 1 585 . 1 1 236 236 GLY CA C 13 45.230 0.004 . 1 . 573 . . 221 GLY CA . 25711 1 586 . 1 1 236 236 GLY N N 15 103.998 0.038 . 1 . 411 . . 221 GLY N . 25711 1 587 . 1 1 237 237 GLU H H 1 7.969 0.006 . 1 . 226 . . 222 GLU H . 25711 1 588 . 1 1 237 237 GLU CA C 13 54.452 . . 1 . 654 . . 222 GLU CA . 25711 1 589 . 1 1 237 237 GLU N N 15 120.228 0.016 . 1 . 227 . . 222 GLU N . 25711 1 590 . 1 1 241 241 GLN CA C 13 57.456 . . 1 . 728 . . 226 GLN CA . 25711 1 591 . 1 1 242 242 ASP H H 1 8.023 0.004 . 1 . 278 . . 227 ASP H . 25711 1 592 . 1 1 242 242 ASP CA C 13 54.404 0.013 . 1 . 655 . . 227 ASP CA . 25711 1 593 . 1 1 242 242 ASP N N 15 118.346 0.08 . 1 . 279 . . 227 ASP N . 25711 1 594 . 1 1 243 243 THR H H 1 7.672 0.003 . 1 . 334 . . 228 THR H . 25711 1 595 . 1 1 243 243 THR CA C 13 62.393 0.024 . 1 . 656 . . 228 THR CA . 25711 1 596 . 1 1 243 243 THR N N 15 116.157 0.096 . 1 . 335 . . 228 THR N . 25711 1 597 . 1 1 244 244 GLU H H 1 9.533 0.003 . 1 . 23 . . 229 GLU H . 25711 1 598 . 1 1 244 244 GLU CA C 13 55.186 0.018 . 1 . 657 . . 229 GLU CA . 25711 1 599 . 1 1 244 244 GLU N N 15 129.379 0.1 . 1 . 24 . . 229 GLU N . 25711 1 600 . 1 1 245 245 LEU H H 1 8.797 0.007 . 1 . 37 . . 230 LEU H . 25711 1 601 . 1 1 245 245 LEU CA C 13 53.663 0.007 . 1 . 658 . . 230 LEU CA . 25711 1 602 . 1 1 245 245 LEU N N 15 128.250 0.204 . 1 . 38 . . 230 LEU N . 25711 1 603 . 1 1 246 246 VAL H H 1 6.693 0.004 . 1 . 326 . . 231 VAL H . 25711 1 604 . 1 1 246 246 VAL CA C 13 59.056 0.036 . 1 . 659 . . 231 VAL CA . 25711 1 605 . 1 1 246 246 VAL N N 15 116.386 0.069 . 1 . 327 . . 231 VAL N . 25711 1 606 . 1 1 247 247 GLU H H 1 8.319 0.01 . 1 . 95 . . 232 GLU H . 25711 1 607 . 1 1 247 247 GLU CA C 13 56.356 0.015 . 1 . 660 . . 232 GLU CA . 25711 1 608 . 1 1 247 247 GLU N N 15 124.086 0.165 . 1 . 96 . . 232 GLU N . 25711 1 609 . 1 1 248 248 THR H H 1 8.711 0.008 . 1 . 139 . . 233 THR H . 25711 1 610 . 1 1 248 248 THR CA C 13 64.371 0.016 . 1 . 661 . . 233 THR CA . 25711 1 611 . 1 1 248 248 THR N N 15 122.655 0.123 . 1 . 140 . . 233 THR N . 25711 1 612 . 1 1 249 249 ARG H H 1 8.975 0.001 . 1 . 79 . . 234 ARG H . 25711 1 613 . 1 1 249 249 ARG CA C 13 50.532 . . 1 . 662 . . 234 ARG CA . 25711 1 614 . 1 1 249 249 ARG N N 15 125.076 0.085 . 1 . 80 . . 234 ARG N . 25711 1 615 . 1 1 250 250 PRO CA C 13 61.257 . . 1 . 723 . . 235 PRO CA . 25711 1 616 . 1 1 251 251 ALA H H 1 9.033 0.002 . 1 . 69 . . 236 ALA H . 25711 1 617 . 1 1 251 251 ALA CA C 13 53.309 0.011 . 1 . 565 . . 236 ALA CA . 25711 1 618 . 1 1 251 251 ALA N N 15 125.745 0.089 . 1 . 70 . . 236 ALA N . 25711 1 619 . 1 1 252 252 GLY H H 1 8.623 0.007 . 1 . 404 . . 237 GLY H . 25711 1 620 . 1 1 252 252 GLY CA C 13 44.006 0.015 . 1 . 620 . . 237 GLY CA . 25711 1 621 . 1 1 252 252 GLY N N 15 106.266 0.053 . 1 . 405 . . 237 GLY N . 25711 1 622 . 1 1 253 253 ASP H H 1 7.475 0.004 . 1 . 228 . . 238 ASP H . 25711 1 623 . 1 1 253 253 ASP CA C 13 52.019 0.05 . 1 . 621 . . 238 ASP CA . 25711 1 624 . 1 1 253 253 ASP N N 15 120.148 0.106 . 1 . 229 . . 238 ASP N . 25711 1 625 . 1 1 254 254 ARG H H 1 7.981 0.005 . 1 . 450 . . 239 ARG H . 25711 1 626 . 1 1 254 254 ARG CA C 13 59.233 0.069 . 1 . 712 . . 239 ARG CA . 25711 1 627 . 1 1 254 254 ARG N N 15 116.433 0.072 . 1 . 451 . . 239 ARG N . 25711 1 628 . 1 1 255 255 THR H H 1 7.767 0.004 . 1 . 394 . . 240 THR H . 25711 1 629 . 1 1 255 255 THR CA C 13 60.997 0.015 . 1 . 663 . . 240 THR CA . 25711 1 630 . 1 1 255 255 THR N N 15 108.895 0.03 . 1 . 395 . . 240 THR N . 25711 1 631 . 1 1 256 256 PHE H H 1 8.760 0.002 . 1 . 232 . . 241 PHE H . 25711 1 632 . 1 1 256 256 PHE CA C 13 57.358 0.008 . 1 . 664 . . 241 PHE CA . 25711 1 633 . 1 1 256 256 PHE N N 15 119.985 0.077 . 1 . 233 . . 241 PHE N . 25711 1 634 . 1 1 257 257 GLN H H 1 8.711 0.002 . 1 . 372 . . 242 GLN H . 25711 1 635 . 1 1 257 257 GLN CA C 13 52.992 0.02 . 1 . 666 . . 242 GLN CA . 25711 1 636 . 1 1 257 257 GLN N N 15 112.182 0.083 . 1 . 373 . . 242 GLN N . 25711 1 637 . 1 1 258 258 LYS H H 1 9.666 0.002 . 1 . 194 . . 243 LYS H . 25711 1 638 . 1 1 258 258 LYS CA C 13 57.297 0.008 . 1 . 711 . . 243 LYS CA . 25711 1 639 . 1 1 258 258 LYS N N 15 120.892 0.091 . 1 . 195 . . 243 LYS N . 25711 1 640 . 1 1 259 259 TRP H H 1 6.315 0.005 . 1 . 320 . . 244 TRP H . 25711 1 641 . 1 1 259 259 TRP CA C 13 54.881 0.007 . 1 . 667 . . 244 TRP CA . 25711 1 642 . 1 1 259 259 TRP N N 15 116.579 0.073 . 1 . 321 . . 244 TRP N . 25711 1 643 . 1 1 260 260 ALA H H 1 8.779 0.015 . 1 . 244 . . 245 ALA H . 25711 1 644 . 1 1 260 260 ALA CA C 13 50.395 0.013 . 1 . 665 . . 245 ALA CA . 25711 1 645 . 1 1 260 260 ALA N N 15 119.410 0.18 . 1 . 245 . . 245 ALA N . 25711 1 646 . 1 1 261 261 ALA H H 1 10.783 0.005 . 1 . 5 . . 246 ALA H . 25711 1 647 . 1 1 261 261 ALA CA C 13 50.889 0.019 . 1 . 542 . . 246 ALA CA . 25711 1 648 . 1 1 261 261 ALA N N 15 131.741 0.102 . 1 . 6 . . 246 ALA N . 25711 1 649 . 1 1 262 262 VAL H H 1 8.370 0.003 . 1 . 286 . . 247 VAL H . 25711 1 650 . 1 1 262 262 VAL CA C 13 59.127 0.031 . 1 . 540 . . 247 VAL CA . 25711 1 651 . 1 1 262 262 VAL N N 15 117.799 0.089 . 1 . 287 . . 247 VAL N . 25711 1 652 . 1 1 263 263 VAL H H 1 8.184 0.004 . 1 . 59 . . 248 VAL H . 25711 1 653 . 1 1 263 263 VAL CA C 13 61.896 . . 1 . 668 . . 248 VAL CA . 25711 1 654 . 1 1 263 263 VAL N N 15 126.044 0.104 . 1 . 60 . . 248 VAL N . 25711 1 655 . 1 1 264 264 VAL H H 1 9.239 0.008 . 1 . 97 . . 249 VAL H . 25711 1 656 . 1 1 264 264 VAL CA C 13 56.650 . . 1 . 490 . . 249 VAL CA . 25711 1 657 . 1 1 264 264 VAL N N 15 124.077 0.138 . 1 . 98 . . 249 VAL N . 25711 1 658 . 1 1 265 265 PRO CA C 13 61.222 . . 1 . 669 . . 250 PRO CA . 25711 1 659 . 1 1 266 266 SER H H 1 8.111 0.027 . 1 . 222 . . 251 SER H . 25711 1 660 . 1 1 266 266 SER CA C 13 59.495 0.033 . 1 . 670 . . 251 SER CA . 25711 1 661 . 1 1 266 266 SER N N 15 120.375 0.219 . 1 . 223 . . 251 SER N . 25711 1 662 . 1 1 267 267 GLY H H 1 9.586 0.019 . 1 . 288 . . 252 GLY H . 25711 1 663 . 1 1 267 267 GLY CA C 13 45.154 0.015 . 1 . 672 . . 252 GLY CA . 25711 1 664 . 1 1 267 267 GLY N N 15 117.728 0.143 . 1 . 289 . . 252 GLY N . 25711 1 665 . 1 1 268 268 GLU H H 1 8.221 0.005 . 1 . 234 . . 253 GLU H . 25711 1 666 . 1 1 268 268 GLU CA C 13 55.659 0.028 . 1 . 651 . . 253 GLU CA . 25711 1 667 . 1 1 268 268 GLU N N 15 119.925 0.102 . 1 . 235 . . 253 GLU N . 25711 1 668 . 1 1 269 269 GLU H H 1 10.446 0.005 . 1 . 177 . . 254 GLU H . 25711 1 669 . 1 1 269 269 GLU CA C 13 62.242 0.022 . 1 . 674 . . 254 GLU CA . 25711 1 670 . 1 1 269 269 GLU N N 15 121.338 0.091 . 1 . 178 . . 254 GLU N . 25711 1 671 . 1 1 270 270 GLN H H 1 9.083 0.009 . 1 . 354 . . 255 GLN H . 25711 1 672 . 1 1 270 270 GLN CA C 13 57.622 0.017 . 1 . 675 . . 255 GLN CA . 25711 1 673 . 1 1 270 270 GLN N N 15 114.615 0.033 . 1 . 355 . . 255 GLN N . 25711 1 674 . 1 1 271 271 ARG H H 1 8.349 0.023 . 1 . 264 . . 256 ARG H . 25711 1 675 . 1 1 271 271 ARG CA C 13 56.877 0.026 . 1 . 676 . . 256 ARG CA . 25711 1 676 . 1 1 271 271 ARG N N 15 118.758 0.156 . 1 . 265 . . 256 ARG N . 25711 1 677 . 1 1 272 272 TYR H H 1 8.078 0.003 . 1 . 206 . . 257 TYR H . 25711 1 678 . 1 1 272 272 TYR CA C 13 57.404 0.003 . 1 . 671 . . 257 TYR CA . 25711 1 679 . 1 1 272 272 TYR N N 15 120.901 0.163 . 1 . 207 . . 257 TYR N . 25711 1 680 . 1 1 273 273 THR H H 1 9.439 0.005 . 1 . 360 . . 258 THR H . 25711 1 681 . 1 1 273 273 THR CA C 13 59.064 0.036 . 1 . 562 . . 258 THR CA . 25711 1 682 . 1 1 273 273 THR N N 15 113.833 0.112 . 1 . 361 . . 258 THR N . 25711 1 683 . 1 1 274 274 CYS H H 1 9.211 0.007 . 1 . 73 . . 259 CYS H . 25711 1 684 . 1 1 274 274 CYS CA C 13 51.743 0.011 . 1 . 563 . . 259 CYS CA . 25711 1 685 . 1 1 274 274 CYS N N 15 125.486 0.096 . 1 . 74 . . 259 CYS N . 25711 1 686 . 1 1 275 275 HIS H H 1 9.306 0.009 . 1 . 27 . . 260 HIS H . 25711 1 687 . 1 1 275 275 HIS CA C 13 54.248 0.063 . 1 . 608 . . 260 HIS CA . 25711 1 688 . 1 1 275 275 HIS N N 15 129.202 0.147 . 1 . 28 . . 260 HIS N . 25711 1 689 . 1 1 276 276 VAL H H 1 8.569 0.001 . 1 . 77 . . 261 VAL H . 25711 1 690 . 1 1 276 276 VAL CA C 13 60.520 0.042 . 1 . 607 . . 261 VAL CA . 25711 1 691 . 1 1 276 276 VAL N N 15 125.401 0.096 . 1 . 78 . . 261 VAL N . 25711 1 692 . 1 1 277 277 GLN H H 1 8.578 0.002 . 1 . 81 . . 262 GLN H . 25711 1 693 . 1 1 277 277 GLN CA C 13 54.078 0.014 . 1 . 606 . . 262 GLN CA . 25711 1 694 . 1 1 277 277 GLN N N 15 125.111 0.142 . 1 . 82 . . 262 GLN N . 25711 1 695 . 1 1 278 278 HIS H H 1 8.145 0.007 . 1 . 123 . . 263 HIS H . 25711 1 696 . 1 1 278 278 HIS CA C 13 57.848 0.025 . 1 . 677 . . 263 HIS CA . 25711 1 697 . 1 1 278 278 HIS N N 15 123.399 0.166 . 1 . 124 . . 263 HIS N . 25711 1 698 . 1 1 279 279 GLU H H 1 8.406 0.007 . 1 . 43 . . 264 GLU H . 25711 1 699 . 1 1 279 279 GLU CA C 13 58.701 0.019 . 1 . 678 . . 264 GLU CA . 25711 1 700 . 1 1 279 279 GLU N N 15 127.444 0.099 . 1 . 44 . . 264 GLU N . 25711 1 701 . 1 1 280 280 GLY H H 1 10.719 0.006 . 1 . 384 . . 265 GLY H . 25711 1 702 . 1 1 280 280 GLY CA C 13 44.960 0.019 . 1 . 679 . . 265 GLY CA . 25711 1 703 . 1 1 280 280 GLY N N 15 110.920 0.076 . 1 . 385 . . 265 GLY N . 25711 1 704 . 1 1 281 281 LEU H H 1 8.136 0.008 . 1 . 147 . . 266 LEU H . 25711 1 705 . 1 1 281 281 LEU CA C 13 51.196 . . 1 . 680 . . 266 LEU CA . 25711 1 706 . 1 1 281 281 LEU N N 15 122.326 0.103 . 1 . 148 . . 266 LEU N . 25711 1 707 . 1 1 282 282 PRO CA C 13 63.385 . . 1 . 681 . . 267 PRO CA . 25711 1 708 . 1 1 283 283 LYS H H 1 8.014 0.007 . 1 . 167 . . 268 LYS H . 25711 1 709 . 1 1 283 283 LYS CA C 13 54.015 . . 1 . 682 . . 268 LYS CA . 25711 1 710 . 1 1 283 283 LYS N N 15 121.636 0.017 . 1 . 168 . . 268 LYS N . 25711 1 711 . 1 1 284 284 PRO CA C 13 63.073 . . 1 . 716 . . 269 PRO CA . 25711 1 712 . 1 1 285 285 LEU H H 1 8.430 0.004 . 1 . 111 . . 270 LEU H . 25711 1 713 . 1 1 285 285 LEU CA C 13 53.707 0.012 . 1 . 683 . . 270 LEU CA . 25711 1 714 . 1 1 285 285 LEU N N 15 123.688 0.083 . 1 . 112 . . 270 LEU N . 25711 1 715 . 1 1 286 286 THR H H 1 8.346 0.015 . 1 . 294 . . 271 THR H . 25711 1 716 . 1 1 286 286 THR CA C 13 61.111 0.004 . 1 . 539 . . 271 THR CA . 25711 1 717 . 1 1 286 286 THR N N 15 117.645 0.013 . 1 . 295 . . 271 THR N . 25711 1 718 . 1 1 287 287 LEU H H 1 9.515 0.009 . 1 . 45 . . 272 LEU H . 25711 1 719 . 1 1 287 287 LEU CA C 13 54.443 0.014 . 1 . 686 . . 272 LEU CA . 25711 1 720 . 1 1 287 287 LEU N N 15 127.444 0.162 . 1 . 46 . . 272 LEU N . 25711 1 721 . 1 1 288 288 ARG H H 1 8.464 0.026 . 1 . 256 . . 273 ARG H . 25711 1 722 . 1 1 288 288 ARG CA C 13 54.276 0.034 . 1 . 569 . . 273 ARG CA . 25711 1 723 . 1 1 288 288 ARG N N 15 118.714 0.086 . 1 . 257 . . 273 ARG N . 25711 1 724 . 1 1 289 289 TRP H H 1 9.801 0.006 . 1 . 105 . . 274 TRP H . 25711 1 725 . 1 1 289 289 TRP CA C 13 58.076 0.025 . 1 . 687 . . 274 TRP CA . 25711 1 726 . 1 1 289 289 TRP N N 15 123.860 0.107 . 1 . 106 . . 274 TRP N . 25711 1 727 . 1 1 290 290 GLU H H 1 7.695 0.009 . 1 . 33 . . 275 GLU H . 25711 1 728 . 1 1 290 290 GLU CA C 13 52.454 . . 1 . 688 . . 275 GLU CA . 25711 1 729 . 1 1 290 290 GLU N N 15 128.437 0.165 . 1 . 34 . . 275 GLU N . 25711 1 730 . 1 1 291 291 PRO CA C 13 62.561 . . 1 . 729 . . 276 PRO CA . 25711 1 731 . 1 1 292 292 SER H H 1 7.772 0.006 . 1 . 159 . . 277 SER H . 25711 1 732 . 1 1 292 292 SER CA C 13 59.572 . . 1 . 538 . . 277 SER CA . 25711 1 733 . 1 1 292 292 SER N N 15 121.905 0.118 . 1 . 160 . . 277 SER N . 25711 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 25711 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition1 _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 '3D HNCA' 1 $1 isotropic 25711 2 2 '3D HN(CO)CA' 1 $1 isotropic 25711 2 3 '2D 1H-15N HSQC' . . . 25711 2 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 $CcpNmr_Analysis . . 25711 2 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 28 28 SER H H 1 9.537 . . 1 . 480 . . 13 SER H . 25711 2 2 . 1 1 28 28 SER N N 15 122.377 . . 1 . 481 . . 13 SER N . 25711 2 3 . 1 1 94 94 ARG H H 1 7.134 . . 1 . 478 . . 79 ARG H . 25711 2 4 . 1 1 94 94 ARG N N 15 119.044 . . 1 . 479 . . 79 ARG N . 25711 2 5 . 1 1 102 102 GLN H H 1 8.872 . . 1 . 482 . . 87 GLN H . 25711 2 6 . 1 1 102 102 GLN N N 15 118.477 . . 1 . 483 . . 87 GLN N . 25711 2 7 . 1 1 110 110 LEU H H 1 9.934 . . 1 . 4427 . . 95 LEU H . 25711 2 8 . 1 1 110 110 LEU N N 15 131.427 . . 1 . 4428 . . 95 LEU N . 25711 2 9 . 1 1 134 134 ASP H H 1 9.805 . . 1 . 472 . . 119 ASP H . 25711 2 10 . 1 1 134 134 ASP N N 15 129.547 0.064 . 1 . 22 . . 119 ASP N . 25711 2 11 . 1 1 135 135 GLY H H 1 9.417 . . 1 . 476 . . 120 GLY H . 25711 2 12 . 1 1 135 135 GLY N N 15 102.476 . . 1 . 477 . . 120 GLY N . 25711 2 13 . 1 1 136 136 LYS H H 1 7.387 . . 1 . 4544 . . 121 LYS H . 25711 2 14 . 1 1 136 136 LYS N N 15 119.070 . . 1 . 4545 . . 121 LYS N . 25711 2 15 . 1 1 155 155 ALA H H 1 8.279 . . 1 . 474 . . 140 ALA H . 25711 2 16 . 1 1 155 155 ALA N N 15 119.052 . . 1 . 475 . . 140 ALA N . 25711 2 17 . 1 1 172 172 ARG H H 1 9.281 . . 1 . 4559 . . 157 ARG H . 25711 2 18 . 1 1 172 172 ARG N N 15 121.467 . . 1 . 4558 . . 157 ARG N . 25711 2 19 . 1 1 191 191 LYS H H 1 6.936 . . 1 . 484 . . 176 LYS H . 25711 2 20 . 1 1 191 191 LYS N N 15 122.873 . . 1 . 485 . . 176 LYS N . 25711 2 stop_ save_