data_50821 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50821 _Entry.Title ; 1H, 15N, 13C, backbone resonance assignment of the Zn/aKG bound human Alkbh5, pH 6.0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-11 _Entry.Accession_date 2021-03-11 _Entry.Last_release_date 2021-03-11 _Entry.Original_release_date 2021-03-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Jeffrey Purslow . A. . . 50821 2 Vincenzo Venditti . . . . 50821 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50821 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 624 50821 '15N chemical shifts' 196 50821 '1H chemical shifts' 196 50821 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-09-01 2021-03-11 update BMRB 'update entry citation' 50821 1 . . 2021-04-01 2021-03-11 original author 'original release' 50821 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50820 'human apo Alkbh5' 50821 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50821 _Citation.ID 1 _Citation.Name 'entry citation' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34407931 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; N 6-methyladenosine binding induces a metal-centered rearrangement that activates the human RNA demethylase Alkbh5 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science advances' _Citation.Journal_volume 7 _Citation.Journal_issue 34 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2375-2548 _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 eabi8215 _Citation.Page_last eabi8215 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jeffrey Purslow J. A. . . 50821 1 2 Trang Nguyen T. T. . . 50821 1 3 Balabhadra Khatiwada B. . . . 50821 1 4 Aayushi Singh A. . . . 50821 1 5 Vincenzo Venditti V. . . . 50821 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50821 _Assembly.ID 1 _Assembly.Name 'Alkbh5 66-292' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 26375 _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 'Alkbh5 66-292, chain 1' 1 $entity_1 . . yes native no no . . . 50821 1 2 'Alkbh5 66-292, chain 2' 1 $entity_1 . . yes native no no . . . 50821 1 3 'ZN ion' 2 $entity_ZN . . no native no no . . . 50821 1 4 AKG 3 $entity_AKG . . no native no no . . . 50821 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Selectively catalyzes the oxidative demethylation of the internal mRNA modification N6-methyladenosine' 50821 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50821 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SHMPERSDYEEQQLQKEEEA RKVKSGIRQMRLFSQDECAK IEARIDEVVSRAEKGLYNEH TVDRAPLRNKYFFGEGYTYG AQLQKRGPGQERLYPPGDVD EIPEWVHQLVIQKLVEHRVI PEGFVNSAVINDYQPGGCIV SHVDPIHIFERPIVSVSFFS DSALCFGCKFQFKPIRVSEP VLSLPVRRGSVTVLSGYAAD EITHCIRPQDIKERRAVIIL RKTRLDAPRL ; _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 230 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Alkbh5 Residues 66-292' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Selectively catalyzes the oxidative demethylation of the internal mRNA modification N6-methyladenosine' 50821 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 63 SER . 50821 1 2 64 HIS . 50821 1 3 65 MET . 50821 1 4 66 PRO . 50821 1 5 67 GLU . 50821 1 6 68 ARG . 50821 1 7 69 SER . 50821 1 8 70 ASP . 50821 1 9 71 TYR . 50821 1 10 72 GLU . 50821 1 11 73 GLU . 50821 1 12 74 GLN . 50821 1 13 75 GLN . 50821 1 14 76 LEU . 50821 1 15 77 GLN . 50821 1 16 78 LYS . 50821 1 17 79 GLU . 50821 1 18 80 GLU . 50821 1 19 81 GLU . 50821 1 20 82 ALA . 50821 1 21 83 ARG . 50821 1 22 84 LYS . 50821 1 23 85 VAL . 50821 1 24 86 LYS . 50821 1 25 87 SER . 50821 1 26 88 GLY . 50821 1 27 89 ILE . 50821 1 28 90 ARG . 50821 1 29 91 GLN . 50821 1 30 92 MET . 50821 1 31 93 ARG . 50821 1 32 94 LEU . 50821 1 33 95 PHE . 50821 1 34 96 SER . 50821 1 35 97 GLN . 50821 1 36 98 ASP . 50821 1 37 99 GLU . 50821 1 38 100 CYS . 50821 1 39 101 ALA . 50821 1 40 102 LYS . 50821 1 41 103 ILE . 50821 1 42 104 GLU . 50821 1 43 105 ALA . 50821 1 44 106 ARG . 50821 1 45 107 ILE . 50821 1 46 108 ASP . 50821 1 47 109 GLU . 50821 1 48 110 VAL . 50821 1 49 111 VAL . 50821 1 50 112 SER . 50821 1 51 113 ARG . 50821 1 52 114 ALA . 50821 1 53 115 GLU . 50821 1 54 116 LYS . 50821 1 55 117 GLY . 50821 1 56 118 LEU . 50821 1 57 119 TYR . 50821 1 58 120 ASN . 50821 1 59 121 GLU . 50821 1 60 122 HIS . 50821 1 61 123 THR . 50821 1 62 124 VAL . 50821 1 63 125 ASP . 50821 1 64 126 ARG . 50821 1 65 127 ALA . 50821 1 66 128 PRO . 50821 1 67 129 LEU . 50821 1 68 130 ARG . 50821 1 69 131 ASN . 50821 1 70 132 LYS . 50821 1 71 133 TYR . 50821 1 72 134 PHE . 50821 1 73 135 PHE . 50821 1 74 136 GLY . 50821 1 75 137 GLU . 50821 1 76 138 GLY . 50821 1 77 139 TYR . 50821 1 78 140 THR . 50821 1 79 141 TYR . 50821 1 80 142 GLY . 50821 1 81 143 ALA . 50821 1 82 144 GLN . 50821 1 83 145 LEU . 50821 1 84 146 GLN . 50821 1 85 147 LYS . 50821 1 86 148 ARG . 50821 1 87 149 GLY . 50821 1 88 150 PRO . 50821 1 89 151 GLY . 50821 1 90 152 GLN . 50821 1 91 153 GLU . 50821 1 92 154 ARG . 50821 1 93 155 LEU . 50821 1 94 156 TYR . 50821 1 95 157 PRO . 50821 1 96 158 PRO . 50821 1 97 159 GLY . 50821 1 98 160 ASP . 50821 1 99 161 VAL . 50821 1 100 162 ASP . 50821 1 101 163 GLU . 50821 1 102 164 ILE . 50821 1 103 165 PRO . 50821 1 104 166 GLU . 50821 1 105 167 TRP . 50821 1 106 168 VAL . 50821 1 107 169 HIS . 50821 1 108 170 GLN . 50821 1 109 171 LEU . 50821 1 110 172 VAL . 50821 1 111 173 ILE . 50821 1 112 174 GLN . 50821 1 113 175 LYS . 50821 1 114 176 LEU . 50821 1 115 177 VAL . 50821 1 116 178 GLU . 50821 1 117 179 HIS . 50821 1 118 180 ARG . 50821 1 119 181 VAL . 50821 1 120 182 ILE . 50821 1 121 183 PRO . 50821 1 122 184 GLU . 50821 1 123 185 GLY . 50821 1 124 186 PHE . 50821 1 125 187 VAL . 50821 1 126 188 ASN . 50821 1 127 189 SER . 50821 1 128 190 ALA . 50821 1 129 191 VAL . 50821 1 130 192 ILE . 50821 1 131 193 ASN . 50821 1 132 194 ASP . 50821 1 133 195 TYR . 50821 1 134 196 GLN . 50821 1 135 197 PRO . 50821 1 136 198 GLY . 50821 1 137 199 GLY . 50821 1 138 200 CYS . 50821 1 139 201 ILE . 50821 1 140 202 VAL . 50821 1 141 203 SER . 50821 1 142 204 HIS . 50821 1 143 205 VAL . 50821 1 144 206 ASP . 50821 1 145 207 PRO . 50821 1 146 208 ILE . 50821 1 147 209 HIS . 50821 1 148 210 ILE . 50821 1 149 211 PHE . 50821 1 150 212 GLU . 50821 1 151 213 ARG . 50821 1 152 214 PRO . 50821 1 153 215 ILE . 50821 1 154 216 VAL . 50821 1 155 217 SER . 50821 1 156 218 VAL . 50821 1 157 219 SER . 50821 1 158 220 PHE . 50821 1 159 221 PHE . 50821 1 160 222 SER . 50821 1 161 223 ASP . 50821 1 162 224 SER . 50821 1 163 225 ALA . 50821 1 164 226 LEU . 50821 1 165 227 CYS . 50821 1 166 228 PHE . 50821 1 167 229 GLY . 50821 1 168 230 CYS . 50821 1 169 231 LYS . 50821 1 170 232 PHE . 50821 1 171 233 GLN . 50821 1 172 234 PHE . 50821 1 173 235 LYS . 50821 1 174 236 PRO . 50821 1 175 237 ILE . 50821 1 176 238 ARG . 50821 1 177 239 VAL . 50821 1 178 240 SER . 50821 1 179 241 GLU . 50821 1 180 242 PRO . 50821 1 181 243 VAL . 50821 1 182 244 LEU . 50821 1 183 245 SER . 50821 1 184 246 LEU . 50821 1 185 247 PRO . 50821 1 186 248 VAL . 50821 1 187 249 ARG . 50821 1 188 250 ARG . 50821 1 189 251 GLY . 50821 1 190 252 SER . 50821 1 191 253 VAL . 50821 1 192 254 THR . 50821 1 193 255 VAL . 50821 1 194 256 LEU . 50821 1 195 257 SER . 50821 1 196 258 GLY . 50821 1 197 259 TYR . 50821 1 198 260 ALA . 50821 1 199 261 ALA . 50821 1 200 262 ASP . 50821 1 201 263 GLU . 50821 1 202 264 ILE . 50821 1 203 265 THR . 50821 1 204 266 HIS . 50821 1 205 267 CYS . 50821 1 206 268 ILE . 50821 1 207 269 ARG . 50821 1 208 270 PRO . 50821 1 209 271 GLN . 50821 1 210 272 ASP . 50821 1 211 273 ILE . 50821 1 212 274 LYS . 50821 1 213 275 GLU . 50821 1 214 276 ARG . 50821 1 215 277 ARG . 50821 1 216 278 ALA . 50821 1 217 279 VAL . 50821 1 218 280 ILE . 50821 1 219 281 ILE . 50821 1 220 282 LEU . 50821 1 221 283 ARG . 50821 1 222 284 LYS . 50821 1 223 285 THR . 50821 1 224 286 ARG . 50821 1 225 287 LEU . 50821 1 226 288 ASP . 50821 1 227 289 ALA . 50821 1 228 290 PRO . 50821 1 229 291 ARG . 50821 1 230 292 LEU . 50821 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 . SER 1 1 50821 1 . HIS 2 2 50821 1 . MET 3 3 50821 1 . PRO 4 4 50821 1 . GLU 5 5 50821 1 . ARG 6 6 50821 1 . SER 7 7 50821 1 . ASP 8 8 50821 1 . TYR 9 9 50821 1 . GLU 10 10 50821 1 . GLU 11 11 50821 1 . GLN 12 12 50821 1 . GLN 13 13 50821 1 . LEU 14 14 50821 1 . GLN 15 15 50821 1 . LYS 16 16 50821 1 . GLU 17 17 50821 1 . GLU 18 18 50821 1 . GLU 19 19 50821 1 . ALA 20 20 50821 1 . ARG 21 21 50821 1 . LYS 22 22 50821 1 . VAL 23 23 50821 1 . LYS 24 24 50821 1 . SER 25 25 50821 1 . GLY 26 26 50821 1 . ILE 27 27 50821 1 . ARG 28 28 50821 1 . GLN 29 29 50821 1 . MET 30 30 50821 1 . ARG 31 31 50821 1 . LEU 32 32 50821 1 . PHE 33 33 50821 1 . SER 34 34 50821 1 . GLN 35 35 50821 1 . ASP 36 36 50821 1 . GLU 37 37 50821 1 . CYS 38 38 50821 1 . ALA 39 39 50821 1 . LYS 40 40 50821 1 . ILE 41 41 50821 1 . GLU 42 42 50821 1 . ALA 43 43 50821 1 . ARG 44 44 50821 1 . ILE 45 45 50821 1 . ASP 46 46 50821 1 . GLU 47 47 50821 1 . VAL 48 48 50821 1 . VAL 49 49 50821 1 . SER 50 50 50821 1 . ARG 51 51 50821 1 . ALA 52 52 50821 1 . GLU 53 53 50821 1 . LYS 54 54 50821 1 . GLY 55 55 50821 1 . LEU 56 56 50821 1 . TYR 57 57 50821 1 . ASN 58 58 50821 1 . GLU 59 59 50821 1 . HIS 60 60 50821 1 . THR 61 61 50821 1 . VAL 62 62 50821 1 . ASP 63 63 50821 1 . ARG 64 64 50821 1 . ALA 65 65 50821 1 . PRO 66 66 50821 1 . LEU 67 67 50821 1 . ARG 68 68 50821 1 . ASN 69 69 50821 1 . LYS 70 70 50821 1 . TYR 71 71 50821 1 . PHE 72 72 50821 1 . PHE 73 73 50821 1 . GLY 74 74 50821 1 . GLU 75 75 50821 1 . GLY 76 76 50821 1 . TYR 77 77 50821 1 . THR 78 78 50821 1 . TYR 79 79 50821 1 . GLY 80 80 50821 1 . ALA 81 81 50821 1 . GLN 82 82 50821 1 . LEU 83 83 50821 1 . GLN 84 84 50821 1 . LYS 85 85 50821 1 . ARG 86 86 50821 1 . GLY 87 87 50821 1 . PRO 88 88 50821 1 . GLY 89 89 50821 1 . GLN 90 90 50821 1 . GLU 91 91 50821 1 . ARG 92 92 50821 1 . LEU 93 93 50821 1 . TYR 94 94 50821 1 . PRO 95 95 50821 1 . PRO 96 96 50821 1 . GLY 97 97 50821 1 . ASP 98 98 50821 1 . VAL 99 99 50821 1 . ASP 100 100 50821 1 . GLU 101 101 50821 1 . ILE 102 102 50821 1 . PRO 103 103 50821 1 . GLU 104 104 50821 1 . TRP 105 105 50821 1 . VAL 106 106 50821 1 . HIS 107 107 50821 1 . GLN 108 108 50821 1 . LEU 109 109 50821 1 . VAL 110 110 50821 1 . ILE 111 111 50821 1 . GLN 112 112 50821 1 . LYS 113 113 50821 1 . LEU 114 114 50821 1 . VAL 115 115 50821 1 . GLU 116 116 50821 1 . HIS 117 117 50821 1 . ARG 118 118 50821 1 . VAL 119 119 50821 1 . ILE 120 120 50821 1 . PRO 121 121 50821 1 . GLU 122 122 50821 1 . GLY 123 123 50821 1 . PHE 124 124 50821 1 . VAL 125 125 50821 1 . ASN 126 126 50821 1 . SER 127 127 50821 1 . ALA 128 128 50821 1 . VAL 129 129 50821 1 . ILE 130 130 50821 1 . ASN 131 131 50821 1 . ASP 132 132 50821 1 . TYR 133 133 50821 1 . GLN 134 134 50821 1 . PRO 135 135 50821 1 . GLY 136 136 50821 1 . GLY 137 137 50821 1 . CYS 138 138 50821 1 . ILE 139 139 50821 1 . VAL 140 140 50821 1 . SER 141 141 50821 1 . HIS 142 142 50821 1 . VAL 143 143 50821 1 . ASP 144 144 50821 1 . PRO 145 145 50821 1 . ILE 146 146 50821 1 . HIS 147 147 50821 1 . ILE 148 148 50821 1 . PHE 149 149 50821 1 . GLU 150 150 50821 1 . ARG 151 151 50821 1 . PRO 152 152 50821 1 . ILE 153 153 50821 1 . VAL 154 154 50821 1 . SER 155 155 50821 1 . VAL 156 156 50821 1 . SER 157 157 50821 1 . PHE 158 158 50821 1 . PHE 159 159 50821 1 . SER 160 160 50821 1 . ASP 161 161 50821 1 . SER 162 162 50821 1 . ALA 163 163 50821 1 . LEU 164 164 50821 1 . CYS 165 165 50821 1 . PHE 166 166 50821 1 . GLY 167 167 50821 1 . CYS 168 168 50821 1 . LYS 169 169 50821 1 . PHE 170 170 50821 1 . GLN 171 171 50821 1 . PHE 172 172 50821 1 . LYS 173 173 50821 1 . PRO 174 174 50821 1 . ILE 175 175 50821 1 . ARG 176 176 50821 1 . VAL 177 177 50821 1 . SER 178 178 50821 1 . GLU 179 179 50821 1 . PRO 180 180 50821 1 . VAL 181 181 50821 1 . LEU 182 182 50821 1 . SER 183 183 50821 1 . LEU 184 184 50821 1 . PRO 185 185 50821 1 . VAL 186 186 50821 1 . ARG 187 187 50821 1 . ARG 188 188 50821 1 . GLY 189 189 50821 1 . SER 190 190 50821 1 . VAL 191 191 50821 1 . THR 192 192 50821 1 . VAL 193 193 50821 1 . LEU 194 194 50821 1 . SER 195 195 50821 1 . GLY 196 196 50821 1 . TYR 197 197 50821 1 . ALA 198 198 50821 1 . ALA 199 199 50821 1 . ASP 200 200 50821 1 . GLU 201 201 50821 1 . ILE 202 202 50821 1 . THR 203 203 50821 1 . HIS 204 204 50821 1 . CYS 205 205 50821 1 . ILE 206 206 50821 1 . ARG 207 207 50821 1 . PRO 208 208 50821 1 . GLN 209 209 50821 1 . ASP 210 210 50821 1 . ILE 211 211 50821 1 . LYS 212 212 50821 1 . GLU 213 213 50821 1 . ARG 214 214 50821 1 . ARG 215 215 50821 1 . ALA 216 216 50821 1 . VAL 217 217 50821 1 . ILE 218 218 50821 1 . ILE 219 219 50821 1 . LEU 220 220 50821 1 . ARG 221 221 50821 1 . LYS 222 222 50821 1 . THR 223 223 50821 1 . ARG 224 224 50821 1 . LEU 225 225 50821 1 . ASP 226 226 50821 1 . ALA 227 227 50821 1 . PRO 228 228 50821 1 . ARG 229 229 50821 1 . LEU 230 230 50821 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 50821 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 50821 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 50821 2 ZN 'Three letter code' 50821 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 50821 2 stop_ save_ save_entity_AKG _Entity.Sf_category entity _Entity.Sf_framecode entity_AKG _Entity.Entry_ID 50821 _Entity.ID 3 _Entity.BMRB_code AKG _Entity.Name entity_AKG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID AKG _Entity.Nonpolymer_comp_label $chem_comp_AKG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 146.098 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '2-OXOGLUTARIC ACID' BMRB 50821 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '2-OXOGLUTARIC ACID' BMRB 50821 3 AKG 'Three letter code' 50821 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 AKG $chem_comp_AKG 50821 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50821 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50821 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50821 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'Modified pET21a' . . 'Incorporated a HIS-Tag, N-terminal domain from the enzyme, EIN, and a TEV recognition cleavage site.' 50821 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 50821 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 50821 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 50821 ZN [Zn++] SMILES CACTVS 3.341 50821 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 50821 ZN [Zn+2] SMILES ACDLabs 10.04 50821 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 50821 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50821 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 50821 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50821 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50821 ZN stop_ save_ save_chem_comp_AKG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AKG _Chem_comp.Entry_ID 50821 _Chem_comp.ID AKG _Chem_comp.Provenance PDB _Chem_comp.Name '2-OXOGLUTARIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code AKG _Chem_comp.PDB_code AKG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces 2OG _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AKG _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H6 O5' _Chem_comp.Formula_weight 146.098 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DS1 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(=O)O)C(=O)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 50821 AKG C(CC(=O)O)C(=O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50821 AKG InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) InChI InChI 1.03 50821 AKG KPGXRSRHYNQIFN-UHFFFAOYSA-N InChIKey InChI 1.03 50821 AKG O=C(O)C(=O)CCC(=O)O SMILES ACDLabs 10.04 50821 AKG OC(=O)CCC(=O)C(O)=O SMILES CACTVS 3.385 50821 AKG OC(=O)CCC(=O)C(O)=O SMILES_CANONICAL CACTVS 3.385 50821 AKG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-oxidanylidenepentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50821 AKG '2-oxopentanedioic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 50821 AKG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . -3.530 . 5.433 . 5.918 . 2.420 -0.309 0.002 1 . 50821 AKG O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . -2.616 . 4.675 . 5.904 . 2.428 -1.522 0.001 2 . 50821 AKG O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -3.962 . 6.179 . 6.915 . 3.581 0.372 -0.003 3 . 50821 AKG C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . -4.250 . 5.665 . 4.644 . 1.124 0.428 0.001 4 . 50821 AKG O5 O5 O5 O5 . O . . N 0 . . . 1 N Y . . . . -3.697 . 5.187 . 3.615 . 1.116 1.636 0.002 5 . 50821 AKG C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . -5.510 . 6.463 . 4.591 . -0.176 -0.334 0.001 6 . 50821 AKG C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . -6.742 . 5.561 . 4.375 . -1.346 0.652 0.000 7 . 50821 AKG C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . -8.026 . 6.368 . 4.484 . -2.646 -0.109 -0.000 8 . 50821 AKG O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . -8.076 . 7.569 . 4.660 . -2.638 -1.318 -0.001 9 . 50821 AKG O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . -9.109 . 5.636 . 4.358 . -3.813 0.554 -0.001 10 . 50821 AKG HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . -3.419 . 6.031 . 7.680 . 4.395 -0.150 -0.007 11 . 50821 AKG H31 H31 H31 H31 . H . . N 0 . . . 1 N N . . . . -5.628 . 7.008 . 5.539 . -0.229 -0.961 -0.890 12 . 50821 AKG H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . -5.443 . 7.182 . 3.761 . -0.230 -0.961 0.890 13 . 50821 AKG H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . -6.685 . 5.106 . 3.375 . -1.292 1.279 0.891 14 . 50821 AKG H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . -6.748 . 4.769 . 5.138 . -1.292 1.280 -0.890 15 . 50821 AKG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N N . . . . -9.877 . 6.191 . 4.427 . -4.620 0.022 -0.001 16 . 50821 AKG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 N N 1 . 50821 AKG 2 . SING C1 O2 N N 2 . 50821 AKG 3 . SING C1 C2 N N 3 . 50821 AKG 4 . SING O2 HO2 N N 4 . 50821 AKG 5 . DOUB C2 O5 N N 5 . 50821 AKG 6 . SING C2 C3 N N 6 . 50821 AKG 7 . SING C3 C4 N N 7 . 50821 AKG 8 . SING C3 H31 N N 8 . 50821 AKG 9 . SING C3 H32 N N 9 . 50821 AKG 10 . SING C4 C5 N N 10 . 50821 AKG 11 . SING C4 H41 N N 11 . 50821 AKG 12 . SING C4 H42 N N 12 . 50821 AKG 13 . DOUB C5 O3 N N 13 . 50821 AKG 14 . SING C5 O4 N N 14 . 50821 AKG 15 . SING O4 HO4 N N 15 . 50821 AKG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50821 _Sample.ID 1 _Sample.Name 'Zn/aKG bound Alkbh5, pH 6.0' _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 'Alkbh5 Residues 66-292' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.45 . . mM . . . . 50821 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 50821 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50821 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50821 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 50821 1 6 Arginine 'natural abundance' . . . . . . 50 . . mM . . . . 50821 1 7 'Glutamic Acid' 'natural abundance' . . . . . . 50 . . mM . . . . 50821 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50821 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions 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' 150 . mM 50821 1 pH 6.0 . pH 50821 1 pressure 1 . atm 50821 1 temperature 273 . K 50821 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50821 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50821 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50821 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50821 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50821 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50821 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50821 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50821 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50821 1 6 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50821 1 7 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50821 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50821 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chem shift reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 glucose 'methyl carbons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 50821 1 H 1 water protons . . . . ppm 0 internal direct 1 . . . . . 50821 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 0 internal indirect 0.101329118 . . . . . 50821 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50821 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chemical shifts 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50821 1 2 '3D HNCO' . . . 50821 1 3 '3D HNCA' . . . 50821 1 5 '3D HN(CO)CA' . . . 50821 1 6 '3D HN(COCA)CB' . . . 50821 1 7 '3D HNCACB' . . . 50821 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50821 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 PRO C C 13 176.781 0.00 . 1 . . . . . 66 PRO CO . 50821 1 2 . 1 . 1 4 4 PRO CA C 13 62.788 0.00 . 1 . . . . . 66 PRO CA . 50821 1 3 . 1 . 1 4 4 PRO CB C 13 31.139 0.01 . 1 . . . . . 66 PRO CB . 50821 1 4 . 1 . 1 5 5 GLU H H 1 8.466 0.00 . 1 . . . . . 67 GLU H . 50821 1 5 . 1 . 1 5 5 GLU C C 13 176.484 0.00 . 1 . . . . . 67 GLU CO . 50821 1 6 . 1 . 1 5 5 GLU CA C 13 56.120 0.01 . 1 . . . . . 67 GLU CA . 50821 1 7 . 1 . 1 5 5 GLU CB C 13 29.312 0.01 . 1 . . . . . 67 GLU CB . 50821 1 8 . 1 . 1 5 5 GLU N N 15 121.826 0.01 . 1 . . . . . 67 GLU N . 50821 1 9 . 1 . 1 6 6 ARG H H 1 8.227 0.00 . 1 . . . . . 68 ARG H . 50821 1 10 . 1 . 1 6 6 ARG C C 13 176.361 0.00 . 1 . . . . . 68 ARG CO . 50821 1 11 . 1 . 1 6 6 ARG CA C 13 55.516 0.01 . 1 . . . . . 68 ARG CA . 50821 1 12 . 1 . 1 6 6 ARG CB C 13 30.190 0.08 . 1 . . . . . 68 ARG CB . 50821 1 13 . 1 . 1 6 6 ARG N N 15 122.258 0.00 . 1 . . . . . 68 ARG N . 50821 1 14 . 1 . 1 7 7 SER H H 1 8.465 0.00 . 1 . . . . . 69 SER H . 50821 1 15 . 1 . 1 7 7 SER C C 13 174.549 0.00 . 1 . . . . . 69 SER CO . 50821 1 16 . 1 . 1 7 7 SER CA C 13 57.834 0.01 . 1 . . . . . 69 SER CA . 50821 1 17 . 1 . 1 7 7 SER CB C 13 63.444 0.02 . 1 . . . . . 69 SER CB . 50821 1 18 . 1 . 1 7 7 SER N N 15 118.152 0.02 . 1 . . . . . 69 SER N . 50821 1 19 . 1 . 1 8 8 ASP H H 1 8.406 0.01 . 1 . . . . . 70 ASP H . 50821 1 20 . 1 . 1 8 8 ASP C C 13 180.059 0.00 . 1 . . . . . 70 ASP CO . 50821 1 21 . 1 . 1 8 8 ASP CA C 13 55.126 0.01 . 1 . . . . . 70 ASP CA . 50821 1 22 . 1 . 1 8 8 ASP CB C 13 39.934 0.00 . 1 . . . . . 70 ASP CB . 50821 1 23 . 1 . 1 8 8 ASP N N 15 122.803 0.01 . 1 . . . . . 70 ASP N . 50821 1 24 . 1 . 1 9 9 TYR H H 1 8.024 0.00 . 1 . . . . . 71 TYR H . 50821 1 25 . 1 . 1 9 9 TYR C C 13 177.054 0.00 . 1 . . . . . 71 TYR CO . 50821 1 26 . 1 . 1 9 9 TYR CA C 13 59.593 0.03 . 1 . . . . . 71 TYR CA . 50821 1 27 . 1 . 1 9 9 TYR CB C 13 37.749 0.12 . 1 . . . . . 71 TYR CB . 50821 1 28 . 1 . 1 9 9 TYR N N 15 120.745 0.01 . 1 . . . . . 71 TYR N . 50821 1 29 . 1 . 1 10 10 GLU H H 1 8.070 0.00 . 1 . . . . . 72 GLU H . 50821 1 30 . 1 . 1 10 10 GLU C C 13 178.323 0.00 . 1 . . . . . 72 GLU CO . 50821 1 31 . 1 . 1 10 10 GLU CA C 13 57.951 0.01 . 1 . . . . . 72 GLU CA . 50821 1 32 . 1 . 1 10 10 GLU CB C 13 28.803 0.12 . 1 . . . . . 72 GLU CB . 50821 1 33 . 1 . 1 10 10 GLU N N 15 121.243 0.01 . 1 . . . . . 72 GLU N . 50821 1 34 . 1 . 1 11 11 GLU H H 1 8.220 0.00 . 1 . . . . . 73 GLU H . 50821 1 35 . 1 . 1 11 11 GLU C C 13 178.370 0.00 . 1 . . . . . 73 GLU CO . 50821 1 36 . 1 . 1 11 11 GLU CA C 13 58.156 0.02 . 1 . . . . . 73 GLU CA . 50821 1 37 . 1 . 1 11 11 GLU CB C 13 28.623 0.01 . 1 . . . . . 73 GLU CB . 50821 1 38 . 1 . 1 11 11 GLU N N 15 121.344 0.00 . 1 . . . . . 73 GLU N . 50821 1 39 . 1 . 1 12 12 GLN H H 1 8.137 0.00 . 1 . . . . . 74 GLN H . 50821 1 40 . 1 . 1 12 12 GLN C C 13 178.296 0.00 . 1 . . . . . 74 GLN CO . 50821 1 41 . 1 . 1 12 12 GLN CA C 13 57.616 0.02 . 1 . . . . . 74 GLN CA . 50821 1 42 . 1 . 1 12 12 GLN CB C 13 27.652 0.09 . 1 . . . . . 74 GLN CB . 50821 1 43 . 1 . 1 12 12 GLN N N 15 119.928 0.02 . 1 . . . . . 74 GLN N . 50821 1 44 . 1 . 1 13 13 GLN H H 1 8.003 0.00 . 1 . . . . . 75 GLN H . 50821 1 45 . 1 . 1 13 13 GLN C C 13 177.967 0.00 . 1 . . . . . 75 GLN CO . 50821 1 46 . 1 . 1 13 13 GLN CA C 13 57.448 0.02 . 1 . . . . . 75 GLN CA . 50821 1 47 . 1 . 1 13 13 GLN CB C 13 27.429 0.02 . 1 . . . . . 75 GLN CB . 50821 1 48 . 1 . 1 13 13 GLN N N 15 120.653 0.03 . 1 . . . . . 75 GLN N . 50821 1 49 . 1 . 1 14 14 LEU H H 1 7.902 0.00 . 1 . . . . . 76 LEU H . 50821 1 50 . 1 . 1 14 14 LEU C C 13 179.475 0.00 . 1 . . . . . 76 LEU CO . 50821 1 51 . 1 . 1 14 14 LEU CA C 13 56.993 0.03 . 1 . . . . . 76 LEU CA . 50821 1 52 . 1 . 1 14 14 LEU CB C 13 40.607 0.01 . 1 . . . . . 76 LEU CB . 50821 1 53 . 1 . 1 14 14 LEU N N 15 121.697 0.04 . 1 . . . . . 76 LEU N . 50821 1 54 . 1 . 1 15 15 GLN H H 1 7.998 0.00 . 1 . . . . . 77 GLN H . 50821 1 55 . 1 . 1 15 15 GLN C C 13 178.567 0.00 . 1 . . . . . 77 GLN CO . 50821 1 56 . 1 . 1 15 15 GLN CA C 13 57.859 0.01 . 1 . . . . . 77 GLN CA . 50821 1 57 . 1 . 1 15 15 GLN CB C 13 27.333 0.03 . 1 . . . . . 77 GLN CB . 50821 1 58 . 1 . 1 15 15 GLN N N 15 119.990 0.02 . 1 . . . . . 77 GLN N . 50821 1 59 . 1 . 1 16 16 LYS H H 1 7.888 0.00 . 1 . . . . . 78 LYS H . 50821 1 60 . 1 . 1 16 16 LYS C C 13 178.472 0.00 . 1 . . . . . 78 LYS CO . 50821 1 61 . 1 . 1 16 16 LYS CA C 13 59.021 0.01 . 1 . . . . . 78 LYS CA . 50821 1 62 . 1 . 1 16 16 LYS CB C 13 31.304 0.01 . 1 . . . . . 78 LYS CB . 50821 1 63 . 1 . 1 16 16 LYS N N 15 121.999 0.02 . 1 . . . . . 78 LYS N . 50821 1 64 . 1 . 1 17 17 GLU H H 1 8.011 0.00 . 1 . . . . . 79 GLU H . 50821 1 65 . 1 . 1 17 17 GLU C C 13 179.230 0.00 . 1 . . . . . 79 GLU CO . 50821 1 66 . 1 . 1 17 17 GLU CA C 13 58.547 0.02 . 1 . . . . . 79 GLU CA . 50821 1 67 . 1 . 1 17 17 GLU CB C 13 28.252 0.03 . 1 . . . . . 79 GLU CB . 50821 1 68 . 1 . 1 17 17 GLU N N 15 119.707 0.01 . 1 . . . . . 79 GLU N . 50821 1 69 . 1 . 1 18 18 GLU H H 1 7.910 0.00 . 1 . . . . . 80 GLU H . 50821 1 70 . 1 . 1 18 18 GLU C C 13 178.771 0.00 . 1 . . . . . 80 GLU CO . 50821 1 71 . 1 . 1 18 18 GLU CA C 13 58.325 0.03 . 1 . . . . . 80 GLU CA . 50821 1 72 . 1 . 1 18 18 GLU CB C 13 28.306 0.09 . 1 . . . . . 80 GLU CB . 50821 1 73 . 1 . 1 18 18 GLU N N 15 120.657 0.02 . 1 . . . . . 80 GLU N . 50821 1 74 . 1 . 1 19 19 GLU H H 1 8.042 0.00 . 1 . . . . . 81 GLU H . 50821 1 75 . 1 . 1 19 19 GLU C C 13 178.430 0.00 . 1 . . . . . 81 GLU CO . 50821 1 76 . 1 . 1 19 19 GLU CA C 13 59.185 0.04 . 1 . . . . . 81 GLU CA . 50821 1 77 . 1 . 1 19 19 GLU CB C 13 27.961 0.09 . 1 . . . . . 81 GLU CB . 50821 1 78 . 1 . 1 19 19 GLU N N 15 121.300 0.01 . 1 . . . . . 81 GLU N . 50821 1 79 . 1 . 1 20 20 ALA H H 1 8.327 0.01 . 1 . . . . . 82 ALA H . 50821 1 80 . 1 . 1 20 20 ALA C C 13 179.356 0.00 . 1 . . . . . 82 ALA CO . 50821 1 81 . 1 . 1 20 20 ALA CA C 13 55.229 0.02 . 1 . . . . . 82 ALA CA . 50821 1 82 . 1 . 1 20 20 ALA CB C 13 17.060 0.01 . 1 . . . . . 82 ALA CB . 50821 1 83 . 1 . 1 20 20 ALA N N 15 121.071 0.04 . 1 . . . . . 82 ALA N . 50821 1 84 . 1 . 1 21 21 ARG H H 1 7.549 0.00 . 1 . . . . . 83 ARG H . 50821 1 85 . 1 . 1 21 21 ARG C C 13 179.534 0.00 . 1 . . . . . 83 ARG CO . 50821 1 86 . 1 . 1 21 21 ARG CA C 13 59.421 0.03 . 1 . . . . . 83 ARG CA . 50821 1 87 . 1 . 1 21 21 ARG CB C 13 29.069 0.00 . 1 . . . . . 83 ARG CB . 50821 1 88 . 1 . 1 21 21 ARG N N 15 117.582 0.02 . 1 . . . . . 83 ARG N . 50821 1 89 . 1 . 1 22 22 LYS H H 1 7.386 0.00 . 1 . . . . . 84 LYS H . 50821 1 90 . 1 . 1 22 22 LYS C C 13 176.972 0.00 . 1 . . . . . 84 LYS CO . 50821 1 91 . 1 . 1 22 22 LYS CA C 13 59.117 0.04 . 1 . . . . . 84 LYS CA . 50821 1 92 . 1 . 1 22 22 LYS CB C 13 30.121 0.10 . 1 . . . . . 84 LYS CB . 50821 1 93 . 1 . 1 22 22 LYS N N 15 120.783 0.01 . 1 . . . . . 84 LYS N . 50821 1 94 . 1 . 1 23 23 VAL H H 1 8.028 0.00 . 1 . . . . . 85 VAL H . 50821 1 95 . 1 . 1 23 23 VAL C C 13 177.765 0.00 . 1 . . . . . 85 VAL CO . 50821 1 96 . 1 . 1 23 23 VAL CA C 13 66.546 0.01 . 1 . . . . . 85 VAL CA . 50821 1 97 . 1 . 1 23 23 VAL CB C 13 30.262 0.00 . 1 . . . . . 85 VAL CB . 50821 1 98 . 1 . 1 23 23 VAL N N 15 120.758 0.01 . 1 . . . . . 85 VAL N . 50821 1 99 . 1 . 1 24 24 LYS H H 1 8.011 0.00 . 1 . . . . . 86 LYS H . 50821 1 100 . 1 . 1 24 24 LYS C C 13 178.773 0.00 . 1 . . . . . 86 LYS CO . 50821 1 101 . 1 . 1 24 24 LYS CA C 13 59.453 0.01 . 1 . . . . . 86 LYS CA . 50821 1 102 . 1 . 1 24 24 LYS CB C 13 31.170 0.02 . 1 . . . . . 86 LYS CB . 50821 1 103 . 1 . 1 24 24 LYS N N 15 117.407 0.02 . 1 . . . . . 86 LYS N . 50821 1 104 . 1 . 1 25 25 SER H H 1 7.312 0.01 . 1 . . . . . 87 SER H . 50821 1 105 . 1 . 1 25 25 SER C C 13 174.821 0.00 . 1 . . . . . 87 SER CO . 50821 1 106 . 1 . 1 25 25 SER CA C 13 60.650 0.01 . 1 . . . . . 87 SER CA . 50821 1 107 . 1 . 1 25 25 SER CB C 13 62.726 0.07 . 1 . . . . . 87 SER CB . 50821 1 108 . 1 . 1 25 25 SER N N 15 113.388 0.02 . 1 . . . . . 87 SER N . 50821 1 109 . 1 . 1 26 26 GLY H H 1 7.758 0.00 . 1 . . . . . 88 GLY H . 50821 1 110 . 1 . 1 26 26 GLY C C 13 172.265 0.00 . 1 . . . . . 88 GLY CO . 50821 1 111 . 1 . 1 26 26 GLY CA C 13 44.655 0.08 . 1 . . . . . 88 GLY CA . 50821 1 112 . 1 . 1 26 26 GLY N N 15 110.625 0.01 . 1 . . . . . 88 GLY N . 50821 1 113 . 1 . 1 27 27 ILE H H 1 7.093 0.00 . 1 . . . . . 89 ILE H . 50821 1 114 . 1 . 1 27 27 ILE C C 13 176.077 0.00 . 1 . . . . . 89 ILE CO . 50821 1 115 . 1 . 1 27 27 ILE CA C 13 59.726 0.00 . 1 . . . . . 89 ILE CA . 50821 1 116 . 1 . 1 27 27 ILE CB C 13 39.873 0.01 . 1 . . . . . 89 ILE CB . 50821 1 117 . 1 . 1 27 27 ILE N N 15 119.413 0.02 . 1 . . . . . 89 ILE N . 50821 1 118 . 1 . 1 28 28 ARG H H 1 8.336 0.00 . 1 . . . . . 90 ARG H . 50821 1 119 . 1 . 1 28 28 ARG C C 13 174.741 0.00 . 1 . . . . . 90 ARG CO . 50821 1 120 . 1 . 1 28 28 ARG CA C 13 54.382 0.00 . 1 . . . . . 90 ARG CA . 50821 1 121 . 1 . 1 28 28 ARG CB C 13 32.608 0.00 . 1 . . . . . 90 ARG CB . 50821 1 122 . 1 . 1 28 28 ARG N N 15 126.682 0.01 . 1 . . . . . 90 ARG N . 50821 1 123 . 1 . 1 29 29 GLN H H 1 8.665 0.00 . 1 . . . . . 91 GLN H . 50821 1 124 . 1 . 1 29 29 GLN C C 13 175.215 0.00 . 1 . . . . . 91 GLN CO . 50821 1 125 . 1 . 1 29 29 GLN CA C 13 54.121 0.05 . 1 . . . . . 91 GLN CA . 50821 1 126 . 1 . 1 29 29 GLN CB C 13 33.396 0.07 . 1 . . . . . 91 GLN CB . 50821 1 127 . 1 . 1 29 29 GLN N N 15 122.881 0.01 . 1 . . . . . 91 GLN N . 50821 1 128 . 1 . 1 30 30 MET H H 1 8.539 0.00 . 1 . . . . . 92 MET H . 50821 1 129 . 1 . 1 30 30 MET C C 13 174.784 0.00 . 1 . . . . . 92 MET CO . 50821 1 130 . 1 . 1 30 30 MET CA C 13 54.489 0.04 . 1 . . . . . 92 MET CA . 50821 1 131 . 1 . 1 30 30 MET CB C 13 35.438 0.00 . 1 . . . . . 92 MET CB . 50821 1 132 . 1 . 1 30 30 MET N N 15 120.098 0.02 . 1 . . . . . 92 MET N . 50821 1 133 . 1 . 1 31 31 ARG H H 1 9.023 0.00 . 1 . . . . . 93 ARG H . 50821 1 134 . 1 . 1 31 31 ARG C C 13 175.028 0.00 . 1 . . . . . 93 ARG CO . 50821 1 135 . 1 . 1 31 31 ARG CA C 13 55.626 0.03 . 1 . . . . . 93 ARG CA . 50821 1 136 . 1 . 1 31 31 ARG CB C 13 27.549 0.00 . 1 . . . . . 93 ARG CB . 50821 1 137 . 1 . 1 31 31 ARG N N 15 127.762 0.02 . 1 . . . . . 93 ARG N . 50821 1 138 . 1 . 1 32 32 LEU H H 1 6.806 0.00 . 1 . . . . . 94 LEU H . 50821 1 139 . 1 . 1 32 32 LEU C C 13 174.597 0.00 . 1 . . . . . 94 LEU CO . 50821 1 140 . 1 . 1 32 32 LEU CA C 13 54.645 0.02 . 1 . . . . . 94 LEU CA . 50821 1 141 . 1 . 1 32 32 LEU CB C 13 44.209 0.06 . 1 . . . . . 94 LEU CB . 50821 1 142 . 1 . 1 32 32 LEU N N 15 122.865 0.01 . 1 . . . . . 94 LEU N . 50821 1 143 . 1 . 1 33 33 PHE H H 1 7.661 0.00 . 1 . . . . . 95 PHE H . 50821 1 144 . 1 . 1 33 33 PHE C C 13 175.770 0.00 . 1 . . . . . 95 PHE CO . 50821 1 145 . 1 . 1 33 33 PHE CA C 13 56.512 0.00 . 1 . . . . . 95 PHE CA . 50821 1 146 . 1 . 1 33 33 PHE CB C 13 40.608 0.01 . 1 . . . . . 95 PHE CB . 50821 1 147 . 1 . 1 33 33 PHE N N 15 116.628 0.01 . 1 . . . . . 95 PHE N . 50821 1 148 . 1 . 1 34 34 SER H H 1 9.690 0.00 . 1 . . . . . 96 SER H . 50821 1 149 . 1 . 1 34 34 SER C C 13 175.477 0.00 . 1 . . . . . 96 SER CO . 50821 1 150 . 1 . 1 34 34 SER CA C 13 56.795 0.02 . 1 . . . . . 96 SER CA . 50821 1 151 . 1 . 1 34 34 SER CB C 13 64.869 0.01 . 1 . . . . . 96 SER CB . 50821 1 152 . 1 . 1 34 34 SER N N 15 122.758 0.01 . 1 . . . . . 96 SER N . 50821 1 153 . 1 . 1 35 35 GLN H H 1 9.149 0.00 . 1 . . . . . 97 GLN H . 50821 1 154 . 1 . 1 35 35 GLN C C 13 178.089 0.00 . 1 . . . . . 97 GLN CO . 50821 1 155 . 1 . 1 35 35 GLN CA C 13 60.460 0.01 . 1 . . . . . 97 GLN CA . 50821 1 156 . 1 . 1 35 35 GLN CB C 13 27.065 0.01 . 1 . . . . . 97 GLN CB . 50821 1 157 . 1 . 1 35 35 GLN N N 15 122.634 0.01 . 1 . . . . . 97 GLN N . 50821 1 158 . 1 . 1 36 36 ASP H H 1 8.349 0.00 . 1 . . . . . 98 ASP H . 50821 1 159 . 1 . 1 36 36 ASP C C 13 179.222 0.00 . 1 . . . . . 98 ASP CO . 50821 1 160 . 1 . 1 36 36 ASP CA C 13 56.856 0.01 . 1 . . . . . 98 ASP CA . 50821 1 161 . 1 . 1 36 36 ASP CB C 13 40.157 0.01 . 1 . . . . . 98 ASP CB . 50821 1 162 . 1 . 1 36 36 ASP N N 15 118.726 0.01 . 1 . . . . . 98 ASP N . 50821 1 163 . 1 . 1 37 37 GLU H H 1 7.691 0.00 . 1 . . . . . 99 GLU H . 50821 1 164 . 1 . 1 37 37 GLU C C 13 180.793 0.00 . 1 . . . . . 99 GLU CO . 50821 1 165 . 1 . 1 37 37 GLU CA C 13 58.837 0.00 . 1 . . . . . 99 GLU CA . 50821 1 166 . 1 . 1 37 37 GLU CB C 13 29.506 0.01 . 1 . . . . . 99 GLU CB . 50821 1 167 . 1 . 1 37 37 GLU N N 15 120.676 0.02 . 1 . . . . . 99 GLU N . 50821 1 168 . 1 . 1 38 38 CYS H H 1 8.875 0.00 . 1 . . . . . 100 CYS H . 50821 1 169 . 1 . 1 38 38 CYS C C 13 175.631 0.00 . 1 . . . . . 100 CYS CO . 50821 1 170 . 1 . 1 38 38 CYS CA C 13 64.156 0.00 . 1 . . . . . 100 CYS CA . 50821 1 171 . 1 . 1 38 38 CYS CB C 13 25.505 0.01 . 1 . . . . . 100 CYS CB . 50821 1 172 . 1 . 1 38 38 CYS N N 15 117.942 0.02 . 1 . . . . . 100 CYS N . 50821 1 173 . 1 . 1 39 39 ALA H H 1 7.942 0.00 . 1 . . . . . 101 ALA H . 50821 1 174 . 1 . 1 39 39 ALA C C 13 180.689 0.00 . 1 . . . . . 101 ALA CO . 50821 1 175 . 1 . 1 39 39 ALA CA C 13 54.630 0.01 . 1 . . . . . 101 ALA CA . 50821 1 176 . 1 . 1 39 39 ALA CB C 13 16.768 0.01 . 1 . . . . . 101 ALA CB . 50821 1 177 . 1 . 1 39 39 ALA N N 15 121.624 0.01 . 1 . . . . . 101 ALA N . 50821 1 178 . 1 . 1 40 40 LYS H H 1 7.228 0.00 . 1 . . . . . 102 LYS H . 50821 1 179 . 1 . 1 40 40 LYS C C 13 178.842 0.00 . 1 . . . . . 102 LYS CO . 50821 1 180 . 1 . 1 40 40 LYS CA C 13 58.687 0.01 . 1 . . . . . 102 LYS CA . 50821 1 181 . 1 . 1 40 40 LYS CB C 13 31.184 0.01 . 1 . . . . . 102 LYS CB . 50821 1 182 . 1 . 1 40 40 LYS N N 15 118.831 0.01 . 1 . . . . . 102 LYS N . 50821 1 183 . 1 . 1 41 41 ILE H H 1 7.371 0.01 . 1 . . . . . 103 ILE H . 50821 1 184 . 1 . 1 41 41 ILE C C 13 177.381 0.00 . 1 . . . . . 103 ILE CO . 50821 1 185 . 1 . 1 41 41 ILE CA C 13 64.686 0.02 . 1 . . . . . 103 ILE CA . 50821 1 186 . 1 . 1 41 41 ILE CB C 13 36.801 0.10 . 1 . . . . . 103 ILE CB . 50821 1 187 . 1 . 1 41 41 ILE N N 15 121.618 0.02 . 1 . . . . . 103 ILE N . 50821 1 188 . 1 . 1 42 42 GLU H H 1 8.624 0.00 . 1 . . . . . 104 GLU H . 50821 1 189 . 1 . 1 42 42 GLU C C 13 177.648 0.00 . 1 . . . . . 104 GLU CO . 50821 1 190 . 1 . 1 42 42 GLU CA C 13 58.518 0.04 . 1 . . . . . 104 GLU CA . 50821 1 191 . 1 . 1 42 42 GLU CB C 13 27.276 0.03 . 1 . . . . . 104 GLU CB . 50821 1 192 . 1 . 1 42 42 GLU N N 15 121.046 0.04 . 1 . . . . . 104 GLU N . 50821 1 193 . 1 . 1 43 43 ALA H H 1 7.085 0.00 . 1 . . . . . 105 ALA H . 50821 1 194 . 1 . 1 43 43 ALA C C 13 181.057 0.00 . 1 . . . . . 105 ALA CO . 50821 1 195 . 1 . 1 43 43 ALA CA C 13 54.353 0.03 . 1 . . . . . 105 ALA CA . 50821 1 196 . 1 . 1 43 43 ALA CB C 13 16.742 0.05 . 1 . . . . . 105 ALA CB . 50821 1 197 . 1 . 1 43 43 ALA N N 15 119.679 0.01 . 1 . . . . . 105 ALA N . 50821 1 198 . 1 . 1 44 44 ARG H H 1 6.740 0.00 . 1 . . . . . 106 ARG H . 50821 1 199 . 1 . 1 44 44 ARG CA C 13 56.147 0.00 . 1 . . . . . 106 ARG CA . 50821 1 200 . 1 . 1 44 44 ARG CB C 13 24.922 0.00 . 1 . . . . . 106 ARG CB . 50821 1 201 . 1 . 1 44 44 ARG N N 15 118.203 0.02 . 1 . . . . . 106 ARG N . 50821 1 202 . 1 . 1 45 45 ILE C C 13 177.734 0.00 . 1 . . . . . 107 ILE CO . 50821 1 203 . 1 . 1 45 45 ILE CA C 13 66.225 0.01 . 1 . . . . . 107 ILE CA . 50821 1 204 . 1 . 1 45 45 ILE CB C 13 36.264 0.12 . 1 . . . . . 107 ILE CB . 50821 1 205 . 1 . 1 46 46 ASP H H 1 7.996 0.00 . 1 . . . . . 108 ASP H . 50821 1 206 . 1 . 1 46 46 ASP C C 13 179.159 0.00 . 1 . . . . . 108 ASP CO . 50821 1 207 . 1 . 1 46 46 ASP CA C 13 57.415 0.01 . 1 . . . . . 108 ASP CA . 50821 1 208 . 1 . 1 46 46 ASP CB C 13 38.952 0.04 . 1 . . . . . 108 ASP CB . 50821 1 209 . 1 . 1 46 46 ASP N N 15 119.575 0.01 . 1 . . . . . 108 ASP N . 50821 1 210 . 1 . 1 47 47 GLU H H 1 7.328 0.00 . 1 . . . . . 109 GLU H . 50821 1 211 . 1 . 1 47 47 GLU C C 13 178.742 0.00 . 1 . . . . . 109 GLU CO . 50821 1 212 . 1 . 1 47 47 GLU CA C 13 58.914 0.02 . 1 . . . . . 109 GLU CA . 50821 1 213 . 1 . 1 47 47 GLU CB C 13 28.339 0.02 . 1 . . . . . 109 GLU CB . 50821 1 214 . 1 . 1 47 47 GLU N N 15 122.970 0.01 . 1 . . . . . 109 GLU N . 50821 1 215 . 1 . 1 48 48 VAL H H 1 7.659 0.00 . 1 . . . . . 110 VAL H . 50821 1 216 . 1 . 1 48 48 VAL C C 13 177.775 0.00 . 1 . . . . . 110 VAL CO . 50821 1 217 . 1 . 1 48 48 VAL CA C 13 65.402 0.04 . 1 . . . . . 110 VAL CA . 50821 1 218 . 1 . 1 48 48 VAL CB C 13 30.466 0.01 . 1 . . . . . 110 VAL CB . 50821 1 219 . 1 . 1 48 48 VAL N N 15 124.246 0.01 . 1 . . . . . 110 VAL N . 50821 1 220 . 1 . 1 49 49 VAL H H 1 7.872 0.00 . 1 . . . . . 111 VAL H . 50821 1 221 . 1 . 1 49 49 VAL C C 13 179.486 0.00 . 1 . . . . . 111 VAL CO . 50821 1 222 . 1 . 1 49 49 VAL CA C 13 66.060 0.01 . 1 . . . . . 111 VAL CA . 50821 1 223 . 1 . 1 49 49 VAL CB C 13 30.725 0.02 . 1 . . . . . 111 VAL CB . 50821 1 224 . 1 . 1 49 49 VAL N N 15 119.522 0.01 . 1 . . . . . 111 VAL N . 50821 1 225 . 1 . 1 50 50 SER H H 1 7.897 0.00 . 1 . . . . . 112 SER H . 50821 1 226 . 1 . 1 50 50 SER C C 13 177.141 0.00 . 1 . . . . . 112 SER CO . 50821 1 227 . 1 . 1 50 50 SER CA C 13 60.785 0.01 . 1 . . . . . 112 SER CA . 50821 1 228 . 1 . 1 50 50 SER CB C 13 62.490 0.04 . 1 . . . . . 112 SER CB . 50821 1 229 . 1 . 1 50 50 SER N N 15 114.506 0.01 . 1 . . . . . 112 SER N . 50821 1 230 . 1 . 1 51 51 ARG H H 1 8.380 0.00 . 1 . . . . . 113 ARG H . 50821 1 231 . 1 . 1 51 51 ARG C C 13 178.628 0.00 . 1 . . . . . 113 ARG CO . 50821 1 232 . 1 . 1 51 51 ARG CA C 13 59.765 0.01 . 1 . . . . . 113 ARG CA . 50821 1 233 . 1 . 1 51 51 ARG CB C 13 28.803 0.13 . 1 . . . . . 113 ARG CB . 50821 1 234 . 1 . 1 51 51 ARG N N 15 123.086 0.00 . 1 . . . . . 113 ARG N . 50821 1 235 . 1 . 1 52 52 ALA H H 1 8.560 0.00 . 1 . . . . . 114 ALA H . 50821 1 236 . 1 . 1 52 52 ALA C C 13 170.756 0.00 . 1 . . . . . 114 ALA CO . 50821 1 237 . 1 . 1 52 52 ALA CA C 13 53.738 0.02 . 1 . . . . . 114 ALA CA . 50821 1 238 . 1 . 1 52 52 ALA CB C 13 19.116 0.03 . 1 . . . . . 114 ALA CB . 50821 1 239 . 1 . 1 52 52 ALA N N 15 121.170 0.01 . 1 . . . . . 114 ALA N . 50821 1 240 . 1 . 1 53 53 GLU H H 1 8.073 0.00 . 1 . . . . . 115 GLU H . 50821 1 241 . 1 . 1 53 53 GLU C C 13 178.248 0.00 . 1 . . . . . 115 GLU CO . 50821 1 242 . 1 . 1 53 53 GLU CA C 13 58.241 0.01 . 1 . . . . . 115 GLU CA . 50821 1 243 . 1 . 1 53 53 GLU CB C 13 28.359 0.11 . 1 . . . . . 115 GLU CB . 50821 1 244 . 1 . 1 53 53 GLU N N 15 120.965 0.02 . 1 . . . . . 115 GLU N . 50821 1 245 . 1 . 1 54 54 LYS H H 1 7.381 0.00 . 1 . . . . . 116 LYS H . 50821 1 246 . 1 . 1 54 54 LYS C C 13 176.721 0.00 . 1 . . . . . 116 LYS CO . 50821 1 247 . 1 . 1 54 54 LYS CA C 13 56.037 0.01 . 1 . . . . . 116 LYS CA . 50821 1 248 . 1 . 1 54 54 LYS CB C 13 32.258 0.01 . 1 . . . . . 116 LYS CB . 50821 1 249 . 1 . 1 54 54 LYS N N 15 117.686 0.02 . 1 . . . . . 116 LYS N . 50821 1 250 . 1 . 1 55 55 GLY H H 1 7.713 0.00 . 1 . . . . . 117 GLY H . 50821 1 251 . 1 . 1 55 55 GLY C C 13 175.949 0.00 . 1 . . . . . 117 GLY CO . 50821 1 252 . 1 . 1 55 55 GLY CA C 13 46.036 0.03 . 1 . . . . . 117 GLY CA . 50821 1 253 . 1 . 1 55 55 GLY N N 15 107.879 0.01 . 1 . . . . . 117 GLY N . 50821 1 254 . 1 . 1 56 56 LEU H H 1 7.022 0.00 . 1 . . . . . 118 LEU H . 50821 1 255 . 1 . 1 56 56 LEU C C 13 176.973 0.00 . 1 . . . . . 118 LEU CO . 50821 1 256 . 1 . 1 56 56 LEU CA C 13 54.670 0.01 . 1 . . . . . 118 LEU CA . 50821 1 257 . 1 . 1 56 56 LEU CB C 13 40.464 0.00 . 1 . . . . . 118 LEU CB . 50821 1 258 . 1 . 1 56 56 LEU N N 15 116.850 0.02 . 1 . . . . . 118 LEU N . 50821 1 259 . 1 . 1 57 57 TYR H H 1 7.959 0.00 . 1 . . . . . 119 TYR H . 50821 1 260 . 1 . 1 57 57 TYR C C 13 176.046 0.00 . 1 . . . . . 119 TYR CO . 50821 1 261 . 1 . 1 57 57 TYR CA C 13 55.835 0.00 . 1 . . . . . 119 TYR CA . 50821 1 262 . 1 . 1 57 57 TYR CB C 13 39.747 0.03 . 1 . . . . . 119 TYR CB . 50821 1 263 . 1 . 1 57 57 TYR N N 15 118.802 0.01 . 1 . . . . . 119 TYR N . 50821 1 264 . 1 . 1 58 58 ASN H H 1 9.774 0.00 . 1 . . . . . 120 ASN H . 50821 1 265 . 1 . 1 58 58 ASN C C 13 177.243 0.00 . 1 . . . . . 120 ASN CO . 50821 1 266 . 1 . 1 58 58 ASN CA C 13 52.867 0.01 . 1 . . . . . 120 ASN CA . 50821 1 267 . 1 . 1 58 58 ASN CB C 13 37.200 0.00 . 1 . . . . . 120 ASN CB . 50821 1 268 . 1 . 1 58 58 ASN N N 15 121.301 0.01 . 1 . . . . . 120 ASN N . 50821 1 269 . 1 . 1 59 59 GLU H H 1 8.589 0.00 . 1 . . . . . 121 GLU H . 50821 1 270 . 1 . 1 59 59 GLU C C 13 179.040 0.00 . 1 . . . . . 121 GLU CO . 50821 1 271 . 1 . 1 59 59 GLU CA C 13 59.380 0.03 . 1 . . . . . 121 GLU CA . 50821 1 272 . 1 . 1 59 59 GLU CB C 13 37.141 0.00 . 1 . . . . . 121 GLU CB . 50821 1 273 . 1 . 1 59 59 GLU N N 15 122.794 0.01 . 1 . . . . . 121 GLU N . 50821 1 274 . 1 . 1 60 60 HIS H H 1 8.793 0.00 . 1 . . . . . 122 HIS H . 50821 1 275 . 1 . 1 60 60 HIS C C 13 174.215 0.00 . 1 . . . . . 122 HIS CO . 50821 1 276 . 1 . 1 60 60 HIS CA C 13 54.867 0.03 . 1 . . . . . 122 HIS CA . 50821 1 277 . 1 . 1 60 60 HIS CB C 13 26.693 0.01 . 1 . . . . . 122 HIS CB . 50821 1 278 . 1 . 1 60 60 HIS N N 15 112.885 0.01 . 1 . . . . . 122 HIS N . 50821 1 279 . 1 . 1 61 61 THR H H 1 7.468 0.00 . 1 . . . . . 123 THR H . 50821 1 280 . 1 . 1 61 61 THR C C 13 172.675 0.00 . 1 . . . . . 123 THR CO . 50821 1 281 . 1 . 1 61 61 THR CA C 13 64.406 0.01 . 1 . . . . . 123 THR CA . 50821 1 282 . 1 . 1 61 61 THR CB C 13 68.958 0.06 . 1 . . . . . 123 THR CB . 50821 1 283 . 1 . 1 61 61 THR N N 15 117.779 0.02 . 1 . . . . . 123 THR N . 50821 1 284 . 1 . 1 62 62 VAL H H 1 6.817 0.00 . 1 . . . . . 124 VAL H . 50821 1 285 . 1 . 1 62 62 VAL C C 13 174.685 0.00 . 1 . . . . . 124 VAL CO . 50821 1 286 . 1 . 1 62 62 VAL CA C 13 60.815 0.01 . 1 . . . . . 124 VAL CA . 50821 1 287 . 1 . 1 62 62 VAL CB C 13 33.035 0.02 . 1 . . . . . 124 VAL CB . 50821 1 288 . 1 . 1 62 62 VAL N N 15 116.675 0.01 . 1 . . . . . 124 VAL N . 50821 1 289 . 1 . 1 63 63 ASP H H 1 8.946 0.00 . 1 . . . . . 125 ASP H . 50821 1 290 . 1 . 1 63 63 ASP C C 13 174.605 0.00 . 1 . . . . . 125 ASP CO . 50821 1 291 . 1 . 1 63 63 ASP CA C 13 52.773 0.02 . 1 . . . . . 125 ASP CA . 50821 1 292 . 1 . 1 63 63 ASP CB C 13 44.225 0.04 . 1 . . . . . 125 ASP CB . 50821 1 293 . 1 . 1 63 63 ASP N N 15 129.402 0.01 . 1 . . . . . 125 ASP N . 50821 1 294 . 1 . 1 64 64 ARG H H 1 8.330 0.00 . 1 . . . . . 126 ARG H . 50821 1 295 . 1 . 1 64 64 ARG C C 13 175.043 0.00 . 1 . . . . . 126 ARG CO . 50821 1 296 . 1 . 1 64 64 ARG CA C 13 55.310 0.02 . 1 . . . . . 126 ARG CA . 50821 1 297 . 1 . 1 64 64 ARG CB C 13 30.795 0.01 . 1 . . . . . 126 ARG CB . 50821 1 298 . 1 . 1 64 64 ARG N N 15 125.358 0.01 . 1 . . . . . 126 ARG N . 50821 1 299 . 1 . 1 65 65 ALA H H 1 8.201 0.00 . 1 . . . . . 127 ALA H . 50821 1 300 . 1 . 1 65 65 ALA CA C 13 49.840 0.00 . 1 . . . . . 127 ALA CA . 50821 1 301 . 1 . 1 65 65 ALA CB C 13 19.007 0.00 . 1 . . . . . 127 ALA CB . 50821 1 302 . 1 . 1 65 65 ALA N N 15 127.930 0.01 . 1 . . . . . 127 ALA N . 50821 1 303 . 1 . 1 67 67 LEU C C 13 175.304 0.00 . 1 . . . . . 129 LEU CO . 50821 1 304 . 1 . 1 67 67 LEU CA C 13 57.608 0.01 . 1 . . . . . 129 LEU CA . 50821 1 305 . 1 . 1 67 67 LEU CB C 13 41.492 0.06 . 1 . . . . . 129 LEU CB . 50821 1 306 . 1 . 1 68 68 ARG H H 1 8.598 0.00 . 1 . . . . . 130 ARG H . 50821 1 307 . 1 . 1 68 68 ARG C C 13 173.915 0.00 . 1 . . . . . 130 ARG CO . 50821 1 308 . 1 . 1 68 68 ARG CA C 13 55.004 0.40 . 1 . . . . . 130 ARG CA . 50821 1 309 . 1 . 1 68 68 ARG CB C 13 30.090 0.00 . 1 . . . . . 130 ARG CB . 50821 1 310 . 1 . 1 68 68 ARG N N 15 116.349 0.01 . 1 . . . . . 130 ARG N . 50821 1 311 . 1 . 1 69 69 ASN H H 1 8.433 0.00 . 1 . . . . . 131 ASN H . 50821 1 312 . 1 . 1 69 69 ASN C C 13 173.487 0.00 . 1 . . . . . 131 ASN CO . 50821 1 313 . 1 . 1 69 69 ASN CA C 13 52.894 2.33 . 1 . . . . . 131 ASN CA . 50821 1 314 . 1 . 1 69 69 ASN CB C 13 41.999 1.14 . 1 . . . . . 131 ASN CB . 50821 1 315 . 1 . 1 69 69 ASN N N 15 124.629 0.01 . 1 . . . . . 131 ASN N . 50821 1 316 . 1 . 1 70 70 LYS H H 1 8.503 0.00 . 1 . . . . . 132 LYS H . 50821 1 317 . 1 . 1 70 70 LYS C C 13 173.536 0.00 . 1 . . . . . 132 LYS CO . 50821 1 318 . 1 . 1 70 70 LYS CA C 13 53.742 0.06 . 1 . . . . . 132 LYS CA . 50821 1 319 . 1 . 1 70 70 LYS CB C 13 35.934 0.17 . 1 . . . . . 132 LYS CB . 50821 1 320 . 1 . 1 70 70 LYS N N 15 120.648 0.01 . 1 . . . . . 132 LYS N . 50821 1 321 . 1 . 1 71 71 TYR H H 1 8.621 0.01 . 1 . . . . . 133 TYR H . 50821 1 322 . 1 . 1 71 71 TYR C C 13 173.972 0.00 . 1 . . . . . 133 TYR CO . 50821 1 323 . 1 . 1 71 71 TYR CA C 13 54.664 0.02 . 1 . . . . . 133 TYR CA . 50821 1 324 . 1 . 1 71 71 TYR CB C 13 39.080 0.03 . 1 . . . . . 133 TYR CB . 50821 1 325 . 1 . 1 71 71 TYR N N 15 120.505 0.04 . 1 . . . . . 133 TYR N . 50821 1 326 . 1 . 1 72 72 PHE H H 1 9.597 0.00 . 1 . . . . . 134 PHE H . 50821 1 327 . 1 . 1 72 72 PHE C C 13 172.381 0.00 . 1 . . . . . 134 PHE CO . 50821 1 328 . 1 . 1 72 72 PHE CA C 13 57.019 0.01 . 1 . . . . . 134 PHE CA . 50821 1 329 . 1 . 1 72 72 PHE CB C 13 40.761 0.03 . 1 . . . . . 134 PHE CB . 50821 1 330 . 1 . 1 72 72 PHE N N 15 123.430 0.02 . 1 . . . . . 134 PHE N . 50821 1 331 . 1 . 1 73 73 PHE H H 1 8.334 0.00 . 1 . . . . . 135 PHE H . 50821 1 332 . 1 . 1 73 73 PHE C C 13 178.198 0.00 . 1 . . . . . 135 PHE CO . 50821 1 333 . 1 . 1 73 73 PHE CA C 13 54.744 0.03 . 1 . . . . . 135 PHE CA . 50821 1 334 . 1 . 1 73 73 PHE CB C 13 41.372 0.00 . 1 . . . . . 135 PHE CB . 50821 1 335 . 1 . 1 73 73 PHE N N 15 113.347 0.01 . 1 . . . . . 135 PHE N . 50821 1 336 . 1 . 1 74 74 GLY H H 1 9.627 0.00 . 1 . . . . . 136 GLY H . 50821 1 337 . 1 . 1 74 74 GLY C C 13 174.305 0.00 . 1 . . . . . 136 GLY CO . 50821 1 338 . 1 . 1 74 74 GLY CA C 13 46.595 0.03 . 1 . . . . . 136 GLY CA . 50821 1 339 . 1 . 1 74 74 GLY N N 15 114.782 0.01 . 1 . . . . . 136 GLY N . 50821 1 340 . 1 . 1 75 75 GLU H H 1 7.673 0.00 . 1 . . . . . 137 GLU H . 50821 1 341 . 1 . 1 75 75 GLU C C 13 175.991 0.00 . 1 . . . . . 137 GLU CO . 50821 1 342 . 1 . 1 75 75 GLU CA C 13 55.034 0.45 . 1 . . . . . 137 GLU CA . 50821 1 343 . 1 . 1 75 75 GLU CB C 13 31.205 1.78 . 1 . . . . . 137 GLU CB . 50821 1 344 . 1 . 1 75 75 GLU N N 15 119.172 0.01 . 1 . . . . . 137 GLU N . 50821 1 345 . 1 . 1 76 76 GLY H H 1 7.754 0.00 . 1 . . . . . 138 GLY H . 50821 1 346 . 1 . 1 76 76 GLY CA C 13 43.998 0.02 . 1 . . . . . 138 GLY CA . 50821 1 347 . 1 . 1 76 76 GLY N N 15 110.064 0.01 . 1 . . . . . 138 GLY N . 50821 1 348 . 1 . 1 77 77 TYR C C 13 174.134 0.00 . 1 . . . . . 139 TYR CO . 50821 1 349 . 1 . 1 77 77 TYR CA C 13 54.292 0.01 . 1 . . . . . 139 TYR CA . 50821 1 350 . 1 . 1 77 77 TYR CB C 13 45.558 0.01 . 1 . . . . . 139 TYR CB . 50821 1 351 . 1 . 1 78 78 THR H H 1 8.607 0.00 . 1 . . . . . 140 THR H . 50821 1 352 . 1 . 1 78 78 THR CA C 13 56.177 0.00 . 1 . . . . . 140 THR CA . 50821 1 353 . 1 . 1 78 78 THR CB C 13 62.370 0.00 . 1 . . . . . 140 THR CB . 50821 1 354 . 1 . 1 78 78 THR N N 15 122.603 0.02 . 1 . . . . . 140 THR N . 50821 1 355 . 1 . 1 79 79 TYR C C 13 176.011 0.00 . 1 . . . . . 141 TYR CO . 50821 1 356 . 1 . 1 79 79 TYR CA C 13 57.663 0.03 . 1 . . . . . 141 TYR CA . 50821 1 357 . 1 . 1 79 79 TYR CB C 13 38.507 0.09 . 1 . . . . . 141 TYR CB . 50821 1 358 . 1 . 1 80 80 GLY H H 1 8.246 0.00 . 1 . . . . . 142 GLY H . 50821 1 359 . 1 . 1 80 80 GLY C C 13 173.571 0.00 . 1 . . . . . 142 GLY CO . 50821 1 360 . 1 . 1 80 80 GLY CA C 13 44.717 0.04 . 1 . . . . . 142 GLY CA . 50821 1 361 . 1 . 1 80 80 GLY N N 15 109.505 0.03 . 1 . . . . . 142 GLY N . 50821 1 362 . 1 . 1 81 81 ALA H H 1 8.198 0.00 . 1 . . . . . 143 ALA H . 50821 1 363 . 1 . 1 81 81 ALA C C 13 177.976 0.00 . 1 . . . . . 143 ALA CO . 50821 1 364 . 1 . 1 81 81 ALA CA C 13 52.420 0.01 . 1 . . . . . 143 ALA CA . 50821 1 365 . 1 . 1 81 81 ALA CB C 13 18.400 0.02 . 1 . . . . . 143 ALA CB . 50821 1 366 . 1 . 1 81 81 ALA N N 15 124.440 0.01 . 1 . . . . . 143 ALA N . 50821 1 367 . 1 . 1 82 82 GLN H H 1 8.203 0.00 . 1 . . . . . 144 GLN H . 50821 1 368 . 1 . 1 82 82 GLN C C 13 176.233 0.00 . 1 . . . . . 144 GLN CO . 50821 1 369 . 1 . 1 82 82 GLN CA C 13 55.866 0.01 . 1 . . . . . 144 GLN CA . 50821 1 370 . 1 . 1 82 82 GLN CB C 13 28.008 0.10 . 1 . . . . . 144 GLN CB . 50821 1 371 . 1 . 1 82 82 GLN N N 15 118.579 0.01 . 1 . . . . . 144 GLN N . 50821 1 372 . 1 . 1 83 83 LEU H H 1 7.961 0.00 . 1 . . . . . 145 LEU H . 50821 1 373 . 1 . 1 83 83 LEU C C 13 177.453 0.00 . 1 . . . . . 145 LEU CO . 50821 1 374 . 1 . 1 83 83 LEU CA C 13 55.386 0.03 . 1 . . . . . 145 LEU CA . 50821 1 375 . 1 . 1 83 83 LEU CB C 13 40.790 0.02 . 1 . . . . . 145 LEU CB . 50821 1 376 . 1 . 1 83 83 LEU N N 15 122.255 0.02 . 1 . . . . . 145 LEU N . 50821 1 377 . 1 . 1 84 84 GLN H H 1 8.090 0.00 . 1 . . . . . 146 GLN H . 50821 1 378 . 1 . 1 84 84 GLN C C 13 175.927 0.00 . 1 . . . . . 146 GLN CO . 50821 1 379 . 1 . 1 84 84 GLN CA C 13 56.022 0.01 . 1 . . . . . 146 GLN CA . 50821 1 380 . 1 . 1 84 84 GLN CB C 13 28.043 0.00 . 1 . . . . . 146 GLN CB . 50821 1 381 . 1 . 1 84 84 GLN N N 15 119.120 0.01 . 1 . . . . . 146 GLN N . 50821 1 382 . 1 . 1 85 85 LYS H H 1 7.866 0.00 . 1 . . . . . 147 LYS H . 50821 1 383 . 1 . 1 85 85 LYS C C 13 176.034 0.00 . 1 . . . . . 147 LYS CO . 50821 1 384 . 1 . 1 85 85 LYS CA C 13 55.871 0.01 . 1 . . . . . 147 LYS CA . 50821 1 385 . 1 . 1 85 85 LYS CB C 13 31.695 0.11 . 1 . . . . . 147 LYS CB . 50821 1 386 . 1 . 1 85 85 LYS N N 15 120.539 0.00 . 1 . . . . . 147 LYS N . 50821 1 387 . 1 . 1 86 86 ARG H H 1 7.989 0.00 . 1 . . . . . 148 ARG H . 50821 1 388 . 1 . 1 86 86 ARG C C 13 176.059 0.00 . 1 . . . . . 148 ARG CO . 50821 1 389 . 1 . 1 86 86 ARG CA C 13 55.441 0.05 . 1 . . . . . 148 ARG CA . 50821 1 390 . 1 . 1 86 86 ARG CB C 13 29.751 0.10 . 1 . . . . . 148 ARG CB . 50821 1 391 . 1 . 1 86 86 ARG N N 15 121.361 0.01 . 1 . . . . . 148 ARG N . 50821 1 392 . 1 . 1 87 87 GLY H H 1 7.923 0.00 . 1 . . . . . 149 GLY H . 50821 1 393 . 1 . 1 87 87 GLY CA C 13 43.881 0.09 . 1 . . . . . 149 GLY CA . 50821 1 394 . 1 . 1 87 87 GLY N N 15 109.846 0.02 . 1 . . . . . 149 GLY N . 50821 1 395 . 1 . 1 88 88 PRO C C 13 177.114 0.00 . 1 . . . . . 150 PRO CO . 50821 1 396 . 1 . 1 88 88 PRO CA C 13 63.968 0.00 . 1 . . . . . 150 PRO CA . 50821 1 397 . 1 . 1 88 88 PRO CB C 13 29.914 0.05 . 1 . . . . . 150 PRO CB . 50821 1 398 . 1 . 1 89 89 GLY H H 1 8.516 0.01 . 1 . . . . . 151 GLY H . 50821 1 399 . 1 . 1 89 89 GLY C C 13 174.507 0.00 . 1 . . . . . 151 GLY CO . 50821 1 400 . 1 . 1 89 89 GLY CA C 13 44.847 0.08 . 1 . . . . . 151 GLY CA . 50821 1 401 . 1 . 1 89 89 GLY N N 15 112.175 0.03 . 1 . . . . . 151 GLY N . 50821 1 402 . 1 . 1 90 90 GLN H H 1 8.061 0.00 . 1 . . . . . 152 GLN H . 50821 1 403 . 1 . 1 90 90 GLN C C 13 178.830 0.00 . 1 . . . . . 152 GLN CO . 50821 1 404 . 1 . 1 90 90 GLN CA C 13 55.475 0.34 . 1 . . . . . 152 GLN CA . 50821 1 405 . 1 . 1 90 90 GLN CB C 13 29.214 0.72 . 1 . . . . . 152 GLN CB . 50821 1 406 . 1 . 1 90 90 GLN N N 15 118.589 0.01 . 1 . . . . . 152 GLN N . 50821 1 407 . 1 . 1 91 91 GLU H H 1 8.840 0.02 . 1 . . . . . 153 GLU H . 50821 1 408 . 1 . 1 91 91 GLU C C 13 176.563 0.00 . 1 . . . . . 153 GLU CO . 50821 1 409 . 1 . 1 91 91 GLU CA C 13 56.848 0.13 . 1 . . . . . 153 GLU CA . 50821 1 410 . 1 . 1 91 91 GLU CB C 13 30.035 0.77 . 1 . . . . . 153 GLU CB . 50821 1 411 . 1 . 1 91 91 GLU N N 15 126.511 0.02 . 1 . . . . . 153 GLU N . 50821 1 412 . 1 . 1 92 92 ARG H H 1 8.318 0.00 . 1 . . . . . 154 ARG H . 50821 1 413 . 1 . 1 92 92 ARG CA C 13 55.190 0.00 . 1 . . . . . 154 ARG CA . 50821 1 414 . 1 . 1 92 92 ARG CB C 13 30.560 0.00 . 1 . . . . . 154 ARG CB . 50821 1 415 . 1 . 1 92 92 ARG N N 15 122.515 0.02 . 1 . . . . . 154 ARG N . 50821 1 416 . 1 . 1 93 93 LEU C C 13 177.409 0.00 . 1 . . . . . 155 LEU CO . 50821 1 417 . 1 . 1 93 93 LEU CA C 13 53.935 0.01 . 1 . . . . . 155 LEU CA . 50821 1 418 . 1 . 1 93 93 LEU CB C 13 41.903 0.00 . 1 . . . . . 155 LEU CB . 50821 1 419 . 1 . 1 94 94 TYR H H 1 7.633 0.00 . 1 . . . . . 156 TYR H . 50821 1 420 . 1 . 1 94 94 TYR CA C 13 57.448 0.00 . 1 . . . . . 156 TYR CA . 50821 1 421 . 1 . 1 94 94 TYR CB C 13 39.726 0.00 . 1 . . . . . 156 TYR CB . 50821 1 422 . 1 . 1 94 94 TYR N N 15 118.743 0.04 . 1 . . . . . 156 TYR N . 50821 1 423 . 1 . 1 96 96 PRO C C 13 177.005 0.00 . 1 . . . . . 158 PRO CO . 50821 1 424 . 1 . 1 96 96 PRO CA C 13 64.002 0.02 . 1 . . . . . 158 PRO CA . 50821 1 425 . 1 . 1 96 96 PRO CB C 13 29.988 0.01 . 1 . . . . . 158 PRO CB . 50821 1 426 . 1 . 1 97 97 GLY H H 1 8.574 0.00 . 1 . . . . . 159 GLY H . 50821 1 427 . 1 . 1 97 97 GLY C C 13 174.219 0.00 . 1 . . . . . 159 GLY CO . 50821 1 428 . 1 . 1 97 97 GLY CA C 13 44.837 0.07 . 1 . . . . . 159 GLY CA . 50821 1 429 . 1 . 1 97 97 GLY N N 15 112.443 0.01 . 1 . . . . . 159 GLY N . 50821 1 430 . 1 . 1 98 98 ASP H H 1 7.665 0.00 . 1 . . . . . 160 ASP H . 50821 1 431 . 1 . 1 98 98 ASP C C 13 177.670 0.00 . 1 . . . . . 160 ASP CO . 50821 1 432 . 1 . 1 98 98 ASP CA C 13 56.150 0.00 . 1 . . . . . 160 ASP CA . 50821 1 433 . 1 . 1 98 98 ASP CB C 13 42.451 0.00 . 1 . . . . . 160 ASP CB . 50821 1 434 . 1 . 1 98 98 ASP N N 15 121.752 0.02 . 1 . . . . . 160 ASP N . 50821 1 435 . 1 . 1 99 99 VAL H H 1 7.386 0.00 . 1 . . . . . 161 VAL H . 50821 1 436 . 1 . 1 99 99 VAL CA C 13 58.539 0.00 . 1 . . . . . 161 VAL CA . 50821 1 437 . 1 . 1 99 99 VAL CB C 13 31.359 0.00 . 1 . . . . . 161 VAL CB . 50821 1 438 . 1 . 1 99 99 VAL N N 15 109.389 0.03 . 1 . . . . . 161 VAL N . 50821 1 439 . 1 . 1 100 100 ASP C C 13 174.771 0.00 . 1 . . . . . 162 ASP CO . 50821 1 440 . 1 . 1 100 100 ASP CA C 13 55.111 0.00 . 1 . . . . . 162 ASP CA . 50821 1 441 . 1 . 1 100 100 ASP CB C 13 42.847 0.05 . 1 . . . . . 162 ASP CB . 50821 1 442 . 1 . 1 101 101 GLU H H 1 8.615 0.00 . 1 . . . . . 163 GLU H . 50821 1 443 . 1 . 1 101 101 GLU C C 13 177.050 0.00 . 1 . . . . . 163 GLU CO . 50821 1 444 . 1 . 1 101 101 GLU CA C 13 55.318 0.00 . 1 . . . . . 163 GLU CA . 50821 1 445 . 1 . 1 101 101 GLU CB C 13 29.478 0.00 . 1 . . . . . 163 GLU CB . 50821 1 446 . 1 . 1 101 101 GLU N N 15 118.952 0.01 . 1 . . . . . 163 GLU N . 50821 1 447 . 1 . 1 102 102 ILE H H 1 8.064 0.00 . 1 . . . . . 164 ILE H . 50821 1 448 . 1 . 1 102 102 ILE CA C 13 59.661 0.00 . 1 . . . . . 164 ILE CA . 50821 1 449 . 1 . 1 102 102 ILE N N 15 120.657 0.00 . 1 . . . . . 164 ILE N . 50821 1 450 . 1 . 1 103 103 PRO C C 13 177.501 0.00 . 1 . . . . . 165 PRO CO . 50821 1 451 . 1 . 1 103 103 PRO CA C 13 61.858 0.00 . 1 . . . . . 165 PRO CA . 50821 1 452 . 1 . 1 103 103 PRO CB C 13 32.017 0.03 . 1 . . . . . 165 PRO CB . 50821 1 453 . 1 . 1 104 104 GLU H H 1 8.829 0.00 . 1 . . . . . 166 GLU H . 50821 1 454 . 1 . 1 104 104 GLU C C 13 178.902 0.00 . 1 . . . . . 166 GLU CO . 50821 1 455 . 1 . 1 104 104 GLU CA C 13 59.528 0.03 . 1 . . . . . 166 GLU CA . 50821 1 456 . 1 . 1 104 104 GLU CB C 13 28.150 0.00 . 1 . . . . . 166 GLU CB . 50821 1 457 . 1 . 1 104 104 GLU N N 15 125.568 0.01 . 1 . . . . . 166 GLU N . 50821 1 458 . 1 . 1 105 105 TRP H H 1 7.972 0.00 . 1 . . . . . 167 TRP H . 50821 1 459 . 1 . 1 105 105 TRP C C 13 178.551 0.00 . 1 . . . . . 167 TRP CO . 50821 1 460 . 1 . 1 105 105 TRP CA C 13 58.691 0.01 . 1 . . . . . 167 TRP CA . 50821 1 461 . 1 . 1 105 105 TRP CB C 13 25.938 1.03 . 1 . . . . . 167 TRP CB . 50821 1 462 . 1 . 1 105 105 TRP N N 15 115.331 0.02 . 1 . . . . . 167 TRP N . 50821 1 463 . 1 . 1 106 106 VAL H H 1 6.563 0.00 . 1 . . . . . 168 VAL H . 50821 1 464 . 1 . 1 106 106 VAL C C 13 179.217 0.00 . 1 . . . . . 168 VAL CO . 50821 1 465 . 1 . 1 106 106 VAL CA C 13 65.423 0.03 . 1 . . . . . 168 VAL CA . 50821 1 466 . 1 . 1 106 106 VAL CB C 13 28.665 0.01 . 1 . . . . . 168 VAL CB . 50821 1 467 . 1 . 1 106 106 VAL N N 15 123.786 0.02 . 1 . . . . . 168 VAL N . 50821 1 468 . 1 . 1 107 107 HIS H H 1 6.791 0.00 . 1 . . . . . 169 HIS H . 50821 1 469 . 1 . 1 107 107 HIS C C 13 176.695 0.00 . 1 . . . . . 169 HIS CO . 50821 1 470 . 1 . 1 107 107 HIS CA C 13 60.126 0.01 . 1 . . . . . 169 HIS CA . 50821 1 471 . 1 . 1 107 107 HIS CB C 13 29.401 0.05 . 1 . . . . . 169 HIS CB . 50821 1 472 . 1 . 1 107 107 HIS N N 15 119.997 0.02 . 1 . . . . . 169 HIS N . 50821 1 473 . 1 . 1 108 108 GLN H H 1 8.320 0.00 . 1 . . . . . 170 GLN H . 50821 1 474 . 1 . 1 108 108 GLN C C 13 177.687 0.00 . 1 . . . . . 170 GLN CO . 50821 1 475 . 1 . 1 108 108 GLN CA C 13 58.426 0.03 . 1 . . . . . 170 GLN CA . 50821 1 476 . 1 . 1 108 108 GLN CB C 13 28.869 0.16 . 1 . . . . . 170 GLN CB . 50821 1 477 . 1 . 1 108 108 GLN N N 15 116.044 0.01 . 1 . . . . . 170 GLN N . 50821 1 478 . 1 . 1 109 109 LEU H H 1 8.771 0.00 . 1 . . . . . 171 LEU H . 50821 1 479 . 1 . 1 109 109 LEU C C 13 177.450 0.00 . 1 . . . . . 171 LEU CO . 50821 1 480 . 1 . 1 109 109 LEU CA C 13 55.281 0.01 . 1 . . . . . 171 LEU CA . 50821 1 481 . 1 . 1 109 109 LEU CB C 13 41.710 0.07 . 1 . . . . . 171 LEU CB . 50821 1 482 . 1 . 1 109 109 LEU N N 15 112.887 0.02 . 1 . . . . . 171 LEU N . 50821 1 483 . 1 . 1 110 110 VAL H H 1 6.921 0.00 . 1 . . . . . 172 VAL H . 50821 1 484 . 1 . 1 110 110 VAL C C 13 176.328 0.00 . 1 . . . . . 172 VAL CO . 50821 1 485 . 1 . 1 110 110 VAL CA C 13 63.371 0.02 . 1 . . . . . 172 VAL CA . 50821 1 486 . 1 . 1 110 110 VAL CB C 13 32.194 0.10 . 1 . . . . . 172 VAL CB . 50821 1 487 . 1 . 1 110 110 VAL N N 15 113.561 0.01 . 1 . . . . . 172 VAL N . 50821 1 488 . 1 . 1 111 111 ILE H H 1 8.702 0.01 . 1 . . . . . 173 ILE H . 50821 1 489 . 1 . 1 111 111 ILE C C 13 177.839 0.00 . 1 . . . . . 173 ILE CO . 50821 1 490 . 1 . 1 111 111 ILE CA C 13 66.671 0.05 . 1 . . . . . 173 ILE CA . 50821 1 491 . 1 . 1 111 111 ILE CB C 13 36.585 0.06 . 1 . . . . . 173 ILE CB . 50821 1 492 . 1 . 1 111 111 ILE N N 15 119.687 0.02 . 1 . . . . . 173 ILE N . 50821 1 493 . 1 . 1 112 112 GLN H H 1 8.196 0.00 . 1 . . . . . 174 GLN H . 50821 1 494 . 1 . 1 112 112 GLN C C 13 177.944 0.00 . 1 . . . . . 174 GLN CO . 50821 1 495 . 1 . 1 112 112 GLN CA C 13 59.022 0.01 . 1 . . . . . 174 GLN CA . 50821 1 496 . 1 . 1 112 112 GLN CB C 13 27.186 0.04 . 1 . . . . . 174 GLN CB . 50821 1 497 . 1 . 1 112 112 GLN N N 15 116.661 0.02 . 1 . . . . . 174 GLN N . 50821 1 498 . 1 . 1 113 113 LYS H H 1 6.503 0.00 . 1 . . . . . 175 LYS H . 50821 1 499 . 1 . 1 113 113 LYS C C 13 178.851 0.00 . 1 . . . . . 175 LYS CO . 50821 1 500 . 1 . 1 113 113 LYS CA C 13 58.186 0.00 . 1 . . . . . 175 LYS CA . 50821 1 501 . 1 . 1 113 113 LYS CB C 13 30.480 0.05 . 1 . . . . . 175 LYS CB . 50821 1 502 . 1 . 1 113 113 LYS N N 15 117.652 0.02 . 1 . . . . . 175 LYS N . 50821 1 503 . 1 . 1 114 114 LEU H H 1 7.458 0.00 . 1 . . . . . 176 LEU H . 50821 1 504 . 1 . 1 114 114 LEU C C 13 179.009 0.00 . 1 . . . . . 176 LEU CO . 50821 1 505 . 1 . 1 114 114 LEU CA C 13 57.675 0.02 . 1 . . . . . 176 LEU CA . 50821 1 506 . 1 . 1 114 114 LEU CB C 13 40.329 0.09 . 1 . . . . . 176 LEU CB . 50821 1 507 . 1 . 1 114 114 LEU N N 15 118.643 0.02 . 1 . . . . . 176 LEU N . 50821 1 508 . 1 . 1 115 115 VAL H H 1 8.393 0.00 . 1 . . . . . 177 VAL H . 50821 1 509 . 1 . 1 115 115 VAL C C 13 181.644 0.00 . 1 . . . . . 177 VAL CO . 50821 1 510 . 1 . 1 115 115 VAL CA C 13 64.849 0.03 . 1 . . . . . 177 VAL CA . 50821 1 511 . 1 . 1 115 115 VAL CB C 13 31.291 0.31 . 1 . . . . . 177 VAL CB . 50821 1 512 . 1 . 1 115 115 VAL N N 15 122.164 0.02 . 1 . . . . . 177 VAL N . 50821 1 513 . 1 . 1 116 116 GLU H H 1 8.569 0.00 . 1 . . . . . 178 GLU H . 50821 1 514 . 1 . 1 116 116 GLU CA C 13 58.849 0.00 . 1 . . . . . 178 GLU CA . 50821 1 515 . 1 . 1 116 116 GLU CB C 13 28.434 0.00 . 1 . . . . . 178 GLU CB . 50821 1 516 . 1 . 1 116 116 GLU N N 15 124.079 0.01 . 1 . . . . . 178 GLU N . 50821 1 517 . 1 . 1 117 117 HIS C C 13 176.510 0.00 . 1 . . . . . 179 HIS CO . 50821 1 518 . 1 . 1 117 117 HIS CA C 13 54.977 0.00 . 1 . . . . . 179 HIS CA . 50821 1 519 . 1 . 1 117 117 HIS CB C 13 30.102 0.00 . 1 . . . . . 179 HIS CB . 50821 1 520 . 1 . 1 118 118 ARG H H 1 8.747 0.00 . 1 . . . . . 180 ARG H . 50821 1 521 . 1 . 1 118 118 ARG CA C 13 57.541 0.00 . 1 . . . . . 180 ARG CA . 50821 1 522 . 1 . 1 118 118 ARG CB C 13 29.756 0.00 . 1 . . . . . 180 ARG CB . 50821 1 523 . 1 . 1 118 118 ARG N N 15 124.935 0.01 . 1 . . . . . 180 ARG N . 50821 1 524 . 1 . 1 119 119 VAL C C 13 175.591 0.00 . 1 . . . . . 181 VAL CO . 50821 1 525 . 1 . 1 119 119 VAL CA C 13 64.782 0.01 . 1 . . . . . 181 VAL CA . 50821 1 526 . 1 . 1 119 119 VAL CB C 13 31.276 0.15 . 1 . . . . . 181 VAL CB . 50821 1 527 . 1 . 1 120 120 ILE H H 1 6.622 0.01 . 1 . . . . . 182 ILE H . 50821 1 528 . 1 . 1 120 120 ILE CA C 13 56.509 0.00 . 1 . . . . . 182 ILE CA . 50821 1 529 . 1 . 1 120 120 ILE CB C 13 39.467 0.00 . 1 . . . . . 182 ILE CB . 50821 1 530 . 1 . 1 120 120 ILE N N 15 108.713 0.01 . 1 . . . . . 182 ILE N . 50821 1 531 . 1 . 1 121 121 PRO C C 13 176.451 0.00 . 1 . . . . . 183 PRO CO . 50821 1 532 . 1 . 1 121 121 PRO CA C 13 61.204 0.00 . 1 . . . . . 183 PRO CA . 50821 1 533 . 1 . 1 121 121 PRO CB C 13 31.556 0.02 . 1 . . . . . 183 PRO CB . 50821 1 534 . 1 . 1 122 122 GLU H H 1 8.554 0.00 . 1 . . . . . 184 GLU H . 50821 1 535 . 1 . 1 122 122 GLU C C 13 177.779 0.00 . 1 . . . . . 184 GLU CO . 50821 1 536 . 1 . 1 122 122 GLU CA C 13 57.161 0.00 . 1 . . . . . 184 GLU CA . 50821 1 537 . 1 . 1 122 122 GLU CB C 13 28.548 0.03 . 1 . . . . . 184 GLU CB . 50821 1 538 . 1 . 1 122 122 GLU N N 15 121.861 0.01 . 1 . . . . . 184 GLU N . 50821 1 539 . 1 . 1 123 123 GLY H H 1 9.014 0.00 . 1 . . . . . 185 GLY H . 50821 1 540 . 1 . 1 123 123 GLY C C 13 173.437 0.00 . 1 . . . . . 185 GLY CO . 50821 1 541 . 1 . 1 123 123 GLY CA C 13 45.315 0.03 . 1 . . . . . 185 GLY CA . 50821 1 542 . 1 . 1 123 123 GLY N N 15 115.168 0.01 . 1 . . . . . 185 GLY N . 50821 1 543 . 1 . 1 124 124 PHE H H 1 7.709 0.00 . 1 . . . . . 186 PHE H . 50821 1 544 . 1 . 1 124 124 PHE C C 13 175.322 0.00 . 1 . . . . . 186 PHE CO . 50821 1 545 . 1 . 1 124 124 PHE CA C 13 59.934 0.03 . 1 . . . . . 186 PHE CA . 50821 1 546 . 1 . 1 124 124 PHE CB C 13 41.073 0.01 . 1 . . . . . 186 PHE CB . 50821 1 547 . 1 . 1 124 124 PHE N N 15 122.305 0.01 . 1 . . . . . 186 PHE N . 50821 1 548 . 1 . 1 125 125 VAL H H 1 7.955 0.00 . 1 . . . . . 187 VAL H . 50821 1 549 . 1 . 1 125 125 VAL C C 13 176.866 0.00 . 1 . . . . . 187 VAL CO . 50821 1 550 . 1 . 1 125 125 VAL CA C 13 63.807 0.00 . 1 . . . . . 187 VAL CA . 50821 1 551 . 1 . 1 125 125 VAL CB C 13 31.595 0.06 . 1 . . . . . 187 VAL CB . 50821 1 552 . 1 . 1 125 125 VAL N N 15 115.214 0.01 . 1 . . . . . 187 VAL N . 50821 1 553 . 1 . 1 126 126 ASN H H 1 8.261 0.00 . 1 . . . . . 188 ASN H . 50821 1 554 . 1 . 1 126 126 ASN CA C 13 52.021 0.00 . 1 . . . . . 188 ASN CA . 50821 1 555 . 1 . 1 126 126 ASN CB C 13 38.390 0.00 . 1 . . . . . 188 ASN CB . 50821 1 556 . 1 . 1 126 126 ASN N N 15 123.446 0.02 . 1 . . . . . 188 ASN N . 50821 1 557 . 1 . 1 127 127 SER C C 13 171.686 0.00 . 1 . . . . . 189 SER CO . 50821 1 558 . 1 . 1 127 127 SER CA C 13 56.614 0.05 . 1 . . . . . 189 SER CA . 50821 1 559 . 1 . 1 127 127 SER CB C 13 64.531 0.07 . 1 . . . . . 189 SER CB . 50821 1 560 . 1 . 1 128 128 ALA H H 1 8.868 0.00 . 1 . . . . . 190 ALA H . 50821 1 561 . 1 . 1 128 128 ALA C C 13 174.153 0.00 . 1 . . . . . 190 ALA CO . 50821 1 562 . 1 . 1 128 128 ALA CA C 13 49.755 0.02 . 1 . . . . . 190 ALA CA . 50821 1 563 . 1 . 1 128 128 ALA CB C 13 20.622 0.04 . 1 . . . . . 190 ALA CB . 50821 1 564 . 1 . 1 128 128 ALA N N 15 129.113 0.03 . 1 . . . . . 190 ALA N . 50821 1 565 . 1 . 1 129 129 VAL H H 1 8.821 0.00 . 1 . . . . . 191 VAL H . 50821 1 566 . 1 . 1 129 129 VAL C C 13 175.107 0.00 . 1 . . . . . 191 VAL CO . 50821 1 567 . 1 . 1 129 129 VAL CA C 13 58.996 0.02 . 1 . . . . . 191 VAL CA . 50821 1 568 . 1 . 1 129 129 VAL CB C 13 34.323 0.05 . 1 . . . . . 191 VAL CB . 50821 1 569 . 1 . 1 129 129 VAL N N 15 123.658 0.02 . 1 . . . . . 191 VAL N . 50821 1 570 . 1 . 1 130 130 ILE H H 1 9.222 0.00 . 1 . . . . . 192 ILE H . 50821 1 571 . 1 . 1 130 130 ILE CA C 13 58.729 0.00 . 1 . . . . . 192 ILE CA . 50821 1 572 . 1 . 1 130 130 ILE CB C 13 39.772 0.00 . 1 . . . . . 192 ILE CB . 50821 1 573 . 1 . 1 130 130 ILE N N 15 126.465 0.01 . 1 . . . . . 192 ILE N . 50821 1 574 . 1 . 1 131 131 ASN C C 13 173.562 0.00 . 1 . . . . . 193 ASN CO . 50821 1 575 . 1 . 1 131 131 ASN CA C 13 50.373 0.00 . 1 . . . . . 193 ASN CA . 50821 1 576 . 1 . 1 131 131 ASN CB C 13 38.278 0.01 . 1 . . . . . 193 ASN CB . 50821 1 577 . 1 . 1 132 132 ASP H H 1 9.042 0.00 . 1 . . . . . 194 ASP H . 50821 1 578 . 1 . 1 132 132 ASP C C 13 175.529 0.00 . 1 . . . . . 194 ASP CO . 50821 1 579 . 1 . 1 132 132 ASP CA C 13 52.872 0.00 . 1 . . . . . 194 ASP CA . 50821 1 580 . 1 . 1 132 132 ASP CB C 13 42.552 0.03 . 1 . . . . . 194 ASP CB . 50821 1 581 . 1 . 1 132 132 ASP N N 15 124.552 0.01 . 1 . . . . . 194 ASP N . 50821 1 582 . 1 . 1 133 133 TYR H H 1 9.785 0.01 . 1 . . . . . 195 TYR H . 50821 1 583 . 1 . 1 133 133 TYR C C 13 175.869 0.00 . 1 . . . . . 195 TYR CO . 50821 1 584 . 1 . 1 133 133 TYR CA C 13 56.599 0.04 . 1 . . . . . 195 TYR CA . 50821 1 585 . 1 . 1 133 133 TYR CB C 13 40.254 0.13 . 1 . . . . . 195 TYR CB . 50821 1 586 . 1 . 1 133 133 TYR N N 15 126.822 0.01 . 1 . . . . . 195 TYR N . 50821 1 587 . 1 . 1 134 134 GLN H H 1 8.155 0.01 . 1 . . . . . 196 GLN H . 50821 1 588 . 1 . 1 134 134 GLN CA C 13 52.526 0.00 . 1 . . . . . 196 GLN CA . 50821 1 589 . 1 . 1 134 134 GLN CB C 13 27.349 0.00 . 1 . . . . . 196 GLN CB . 50821 1 590 . 1 . 1 134 134 GLN N N 15 120.362 0.02 . 1 . . . . . 196 GLN N . 50821 1 591 . 1 . 1 135 135 PRO C C 13 177.956 0.00 . 1 . . . . . 197 PRO CO . 50821 1 592 . 1 . 1 135 135 PRO CA C 13 62.889 0.01 . 1 . . . . . 197 PRO CA . 50821 1 593 . 1 . 1 135 135 PRO CB C 13 31.176 0.01 . 1 . . . . . 197 PRO CB . 50821 1 594 . 1 . 1 136 136 GLY H H 1 8.758 0.00 . 1 . . . . . 198 GLY H . 50821 1 595 . 1 . 1 136 136 GLY C C 13 174.945 0.00 . 1 . . . . . 198 GLY CO . 50821 1 596 . 1 . 1 136 136 GLY CA C 13 44.991 0.19 . 1 . . . . . 198 GLY CA . 50821 1 597 . 1 . 1 136 136 GLY N N 15 111.130 0.01 . 1 . . . . . 198 GLY N . 50821 1 598 . 1 . 1 137 137 GLY H H 1 8.897 0.00 . 1 . . . . . 199 GLY H . 50821 1 599 . 1 . 1 137 137 GLY C C 13 180.705 0.00 . 1 . . . . . 199 GLY CO . 50821 1 600 . 1 . 1 137 137 GLY CA C 13 45.258 0.04 . 1 . . . . . 199 GLY CA . 50821 1 601 . 1 . 1 137 137 GLY N N 15 109.879 0.01 . 1 . . . . . 199 GLY N . 50821 1 602 . 1 . 1 138 138 CYS H H 1 7.844 0.00 . 1 . . . . . 200 CYS H . 50821 1 603 . 1 . 1 138 138 CYS C C 13 173.807 0.00 . 1 . . . . . 200 CYS CO . 50821 1 604 . 1 . 1 138 138 CYS CA C 13 55.991 0.01 . 1 . . . . . 200 CYS CA . 50821 1 605 . 1 . 1 138 138 CYS CB C 13 30.420 0.11 . 1 . . . . . 200 CYS CB . 50821 1 606 . 1 . 1 138 138 CYS N N 15 107.482 0.04 . 1 . . . . . 200 CYS N . 50821 1 607 . 1 . 1 139 139 ILE H H 1 8.019 0.00 . 1 . . . . . 201 ILE H . 50821 1 608 . 1 . 1 139 139 ILE C C 13 172.888 0.00 . 1 . . . . . 201 ILE CO . 50821 1 609 . 1 . 1 139 139 ILE CA C 13 61.069 0.07 . 1 . . . . . 201 ILE CA . 50821 1 610 . 1 . 1 139 139 ILE CB C 13 40.223 0.14 . 1 . . . . . 201 ILE CB . 50821 1 611 . 1 . 1 139 139 ILE N N 15 118.545 0.02 . 1 . . . . . 201 ILE N . 50821 1 612 . 1 . 1 140 140 VAL H H 1 7.961 0.02 . 1 . . . . . 202 VAL H . 50821 1 613 . 1 . 1 140 140 VAL C C 13 174.787 0.00 . 1 . . . . . 202 VAL CO . 50821 1 614 . 1 . 1 140 140 VAL CA C 13 61.946 0.01 . 1 . . . . . 202 VAL CA . 50821 1 615 . 1 . 1 140 140 VAL CB C 13 30.905 0.09 . 1 . . . . . 202 VAL CB . 50821 1 616 . 1 . 1 140 140 VAL N N 15 125.328 0.04 . 1 . . . . . 202 VAL N . 50821 1 617 . 1 . 1 141 141 SER H H 1 5.805 0.00 . 1 . . . . . 203 SER H . 50821 1 618 . 1 . 1 141 141 SER CA C 13 58.534 0.00 . 1 . . . . . 203 SER CA . 50821 1 619 . 1 . 1 141 141 SER CB C 13 63.226 0.00 . 1 . . . . . 203 SER CB . 50821 1 620 . 1 . 1 141 141 SER N N 15 120.355 0.02 . 1 . . . . . 203 SER N . 50821 1 621 . 1 . 1 142 142 HIS C C 13 171.162 0.00 . 1 . . . . . 204 HIS CO . 50821 1 622 . 1 . 1 142 142 HIS CA C 13 55.618 0.05 . 1 . . . . . 204 HIS CA . 50821 1 623 . 1 . 1 143 143 VAL H H 1 8.147 0.01 . 1 . . . . . 205 VAL H . 50821 1 624 . 1 . 1 143 143 VAL CA C 13 60.265 0.00 . 1 . . . . . 205 VAL CA . 50821 1 625 . 1 . 1 143 143 VAL CB C 13 33.508 0.00 . 1 . . . . . 205 VAL CB . 50821 1 626 . 1 . 1 143 143 VAL N N 15 120.124 0.03 . 1 . . . . . 205 VAL N . 50821 1 627 . 1 . 1 145 145 PRO C C 13 179.174 0.00 . 1 . . . . . 207 PRO CO . 50821 1 628 . 1 . 1 145 145 PRO CA C 13 63.933 0.00 . 1 . . . . . 207 PRO CA . 50821 1 629 . 1 . 1 145 145 PRO CB C 13 30.559 0.03 . 1 . . . . . 207 PRO CB . 50821 1 630 . 1 . 1 146 146 ILE H H 1 8.934 0.00 . 1 . . . . . 208 ILE H . 50821 1 631 . 1 . 1 146 146 ILE C C 13 175.896 0.00 . 1 . . . . . 208 ILE CO . 50821 1 632 . 1 . 1 146 146 ILE CA C 13 63.760 0.05 . 1 . . . . . 208 ILE CA . 50821 1 633 . 1 . 1 146 146 ILE CB C 13 38.378 0.02 . 1 . . . . . 208 ILE CB . 50821 1 634 . 1 . 1 146 146 ILE N N 15 131.404 0.01 . 1 . . . . . 208 ILE N . 50821 1 635 . 1 . 1 147 147 HIS H H 1 8.483 0.01 . 1 . . . . . 209 HIS H . 50821 1 636 . 1 . 1 147 147 HIS C C 13 174.469 0.00 . 1 . . . . . 209 HIS CO . 50821 1 637 . 1 . 1 147 147 HIS CA C 13 56.085 0.02 . 1 . . . . . 209 HIS CA . 50821 1 638 . 1 . 1 147 147 HIS CB C 13 28.559 0.04 . 1 . . . . . 209 HIS CB . 50821 1 639 . 1 . 1 147 147 HIS N N 15 116.367 0.01 . 1 . . . . . 209 HIS N . 50821 1 640 . 1 . 1 148 148 ILE H H 1 6.222 0.00 . 1 . . . . . 210 ILE H . 50821 1 641 . 1 . 1 148 148 ILE C C 13 174.133 0.00 . 1 . . . . . 210 ILE CO . 50821 1 642 . 1 . 1 148 148 ILE CA C 13 59.884 0.01 . 1 . . . . . 210 ILE CA . 50821 1 643 . 1 . 1 148 148 ILE CB C 13 37.491 0.07 . 1 . . . . . 210 ILE CB . 50821 1 644 . 1 . 1 148 148 ILE N N 15 116.503 0.01 . 1 . . . . . 210 ILE N . 50821 1 645 . 1 . 1 149 149 PHE H H 1 7.460 0.01 . 1 . . . . . 211 PHE H . 50821 1 646 . 1 . 1 149 149 PHE C C 13 177.872 0.00 . 1 . . . . . 211 PHE CO . 50821 1 647 . 1 . 1 149 149 PHE CA C 13 56.958 0.01 . 1 . . . . . 211 PHE CA . 50821 1 648 . 1 . 1 149 149 PHE CB C 13 40.376 0.01 . 1 . . . . . 211 PHE CB . 50821 1 649 . 1 . 1 149 149 PHE N N 15 116.126 0.01 . 1 . . . . . 211 PHE N . 50821 1 650 . 1 . 1 150 150 GLU H H 1 8.804 0.00 . 1 . . . . . 212 GLU H . 50821 1 651 . 1 . 1 150 150 GLU C C 13 172.751 0.00 . 1 . . . . . 212 GLU CO . 50821 1 652 . 1 . 1 150 150 GLU CA C 13 56.188 0.06 . 1 . . . . . 212 GLU CA . 50821 1 653 . 1 . 1 150 150 GLU CB C 13 28.918 0.79 . 1 . . . . . 212 GLU CB . 50821 1 654 . 1 . 1 150 150 GLU N N 15 124.275 0.01 . 1 . . . . . 212 GLU N . 50821 1 655 . 1 . 1 151 151 ARG H H 1 7.978 0.01 . 1 . . . . . 213 ARG H . 50821 1 656 . 1 . 1 151 151 ARG CA C 13 56.376 0.00 . 1 . . . . . 213 ARG CA . 50821 1 657 . 1 . 1 151 151 ARG CB C 13 27.077 0.00 . 1 . . . . . 213 ARG CB . 50821 1 658 . 1 . 1 151 151 ARG N N 15 115.357 0.02 . 1 . . . . . 213 ARG N . 50821 1 659 . 1 . 1 152 152 PRO C C 13 174.654 0.00 . 1 . . . . . 214 PRO CO . 50821 1 660 . 1 . 1 152 152 PRO CA C 13 61.419 0.01 . 1 . . . . . 214 PRO CA . 50821 1 661 . 1 . 1 152 152 PRO CB C 13 35.751 0.01 . 1 . . . . . 214 PRO CB . 50821 1 662 . 1 . 1 153 153 ILE H H 1 8.496 0.01 . 1 . . . . . 215 ILE H . 50821 1 663 . 1 . 1 153 153 ILE C C 13 175.953 0.00 . 1 . . . . . 215 ILE CO . 50821 1 664 . 1 . 1 153 153 ILE CA C 13 60.454 0.00 . 1 . . . . . 215 ILE CA . 50821 1 665 . 1 . 1 153 153 ILE CB C 13 39.059 0.05 . 1 . . . . . 215 ILE CB . 50821 1 666 . 1 . 1 153 153 ILE N N 15 118.843 0.02 . 1 . . . . . 215 ILE N . 50821 1 667 . 1 . 1 154 154 VAL H H 1 7.457 0.00 . 1 . . . . . 216 VAL H . 50821 1 668 . 1 . 1 154 154 VAL C C 13 173.307 0.00 . 1 . . . . . 216 VAL CO . 50821 1 669 . 1 . 1 154 154 VAL CA C 13 61.077 0.04 . 1 . . . . . 216 VAL CA . 50821 1 670 . 1 . 1 154 154 VAL CB C 13 32.574 0.01 . 1 . . . . . 216 VAL CB . 50821 1 671 . 1 . 1 154 154 VAL N N 15 129.575 0.01 . 1 . . . . . 216 VAL N . 50821 1 672 . 1 . 1 155 155 SER H H 1 9.400 0.01 . 1 . . . . . 217 SER H . 50821 1 673 . 1 . 1 155 155 SER C C 13 173.713 0.00 . 1 . . . . . 217 SER CO . 50821 1 674 . 1 . 1 155 155 SER CA C 13 54.866 0.04 . 1 . . . . . 217 SER CA . 50821 1 675 . 1 . 1 155 155 SER CB C 13 66.151 0.02 . 1 . . . . . 217 SER CB . 50821 1 676 . 1 . 1 155 155 SER N N 15 120.890 0.01 . 1 . . . . . 217 SER N . 50821 1 677 . 1 . 1 156 156 VAL H H 1 9.123 0.01 . 1 . . . . . 218 VAL H . 50821 1 678 . 1 . 1 156 156 VAL C C 13 174.677 0.00 . 1 . . . . . 218 VAL CO . 50821 1 679 . 1 . 1 156 156 VAL CA C 13 60.268 0.03 . 1 . . . . . 218 VAL CA . 50821 1 680 . 1 . 1 156 156 VAL CB C 13 32.938 0.03 . 1 . . . . . 218 VAL CB . 50821 1 681 . 1 . 1 156 156 VAL N N 15 123.433 0.03 . 1 . . . . . 218 VAL N . 50821 1 682 . 1 . 1 157 157 SER H H 1 7.156 0.00 . 1 . . . . . 219 SER H . 50821 1 683 . 1 . 1 157 157 SER C C 13 171.984 0.00 . 1 . . . . . 219 SER CO . 50821 1 684 . 1 . 1 157 157 SER CA C 13 60.378 0.01 . 1 . . . . . 219 SER CA . 50821 1 685 . 1 . 1 157 157 SER CB C 13 65.149 0.00 . 1 . . . . . 219 SER CB . 50821 1 686 . 1 . 1 157 157 SER N N 15 123.280 0.02 . 1 . . . . . 219 SER N . 50821 1 687 . 1 . 1 158 158 PHE H H 1 9.331 0.00 . 1 . . . . . 220 PHE H . 50821 1 688 . 1 . 1 158 158 PHE C C 13 175.965 0.00 . 1 . . . . . 220 PHE CO . 50821 1 689 . 1 . 1 158 158 PHE CA C 13 58.863 0.02 . 1 . . . . . 220 PHE CA . 50821 1 690 . 1 . 1 158 158 PHE CB C 13 43.019 0.01 . 1 . . . . . 220 PHE CB . 50821 1 691 . 1 . 1 158 158 PHE N N 15 118.802 0.01 . 1 . . . . . 220 PHE N . 50821 1 692 . 1 . 1 159 159 PHE H H 1 9.427 0.00 . 1 . . . . . 221 PHE H . 50821 1 693 . 1 . 1 159 159 PHE C C 13 176.347 0.00 . 1 . . . . . 221 PHE CO . 50821 1 694 . 1 . 1 159 159 PHE CA C 13 65.395 0.01 . 1 . . . . . 221 PHE CA . 50821 1 695 . 1 . 1 159 159 PHE CB C 13 37.167 0.07 . 1 . . . . . 221 PHE CB . 50821 1 696 . 1 . 1 159 159 PHE N N 15 115.441 0.01 . 1 . . . . . 221 PHE N . 50821 1 697 . 1 . 1 160 160 SER H H 1 8.572 0.00 . 1 . . . . . 222 SER H . 50821 1 698 . 1 . 1 160 160 SER C C 13 171.882 0.00 . 1 . . . . . 222 SER CO . 50821 1 699 . 1 . 1 160 160 SER CA C 13 57.636 0.01 . 1 . . . . . 222 SER CA . 50821 1 700 . 1 . 1 160 160 SER CB C 13 64.440 0.03 . 1 . . . . . 222 SER CB . 50821 1 701 . 1 . 1 160 160 SER N N 15 113.798 0.03 . 1 . . . . . 222 SER N . 50821 1 702 . 1 . 1 161 161 ASP H H 1 8.454 0.00 . 1 . . . . . 223 ASP H . 50821 1 703 . 1 . 1 161 161 ASP C C 13 175.573 0.00 . 1 . . . . . 223 ASP CO . 50821 1 704 . 1 . 1 161 161 ASP CA C 13 53.466 0.02 . 1 . . . . . 223 ASP CA . 50821 1 705 . 1 . 1 161 161 ASP CB C 13 40.699 0.05 . 1 . . . . . 223 ASP CB . 50821 1 706 . 1 . 1 161 161 ASP N N 15 120.034 0.02 . 1 . . . . . 223 ASP N . 50821 1 707 . 1 . 1 162 162 SER H H 1 7.925 0.01 . 1 . . . . . 224 SER H . 50821 1 708 . 1 . 1 162 162 SER C C 13 174.978 0.00 . 1 . . . . . 224 SER CO . 50821 1 709 . 1 . 1 162 162 SER CA C 13 55.701 0.05 . 1 . . . . . 224 SER CA . 50821 1 710 . 1 . 1 162 162 SER CB C 13 63.020 0.04 . 1 . . . . . 224 SER CB . 50821 1 711 . 1 . 1 162 162 SER N N 15 114.145 0.04 . 1 . . . . . 224 SER N . 50821 1 712 . 1 . 1 163 163 ALA H H 1 9.265 0.00 . 1 . . . . . 225 ALA H . 50821 1 713 . 1 . 1 163 163 ALA C C 13 173.495 0.00 . 1 . . . . . 225 ALA CO . 50821 1 714 . 1 . 1 163 163 ALA CA C 13 51.230 0.03 . 1 . . . . . 225 ALA CA . 50821 1 715 . 1 . 1 163 163 ALA CB C 13 20.218 0.02 . 1 . . . . . 225 ALA CB . 50821 1 716 . 1 . 1 163 163 ALA N N 15 127.784 0.02 . 1 . . . . . 225 ALA N . 50821 1 717 . 1 . 1 164 164 LEU H H 1 9.056 0.00 . 1 . . . . . 226 LEU H . 50821 1 718 . 1 . 1 164 164 LEU C C 13 175.741 0.00 . 1 . . . . . 226 LEU CO . 50821 1 719 . 1 . 1 164 164 LEU CA C 13 53.274 0.01 . 1 . . . . . 226 LEU CA . 50821 1 720 . 1 . 1 164 164 LEU CB C 13 44.831 0.04 . 1 . . . . . 226 LEU CB . 50821 1 721 . 1 . 1 164 164 LEU N N 15 125.227 0.01 . 1 . . . . . 226 LEU N . 50821 1 722 . 1 . 1 165 165 CYS H H 1 8.089 0.00 . 1 . . . . . 227 CYS H . 50821 1 723 . 1 . 1 165 165 CYS C C 13 175.817 0.00 . 1 . . . . . 227 CYS CO . 50821 1 724 . 1 . 1 165 165 CYS CA C 13 58.636 0.14 . 1 . . . . . 227 CYS CA . 50821 1 725 . 1 . 1 165 165 CYS CB C 13 30.942 0.41 . 1 . . . . . 227 CYS CB . 50821 1 726 . 1 . 1 165 165 CYS N N 15 122.194 0.01 . 1 . . . . . 227 CYS N . 50821 1 727 . 1 . 1 166 166 PHE H H 1 7.498 0.00 . 1 . . . . . 228 PHE H . 50821 1 728 . 1 . 1 166 166 PHE C C 13 176.747 0.00 . 1 . . . . . 228 PHE CO . 50821 1 729 . 1 . 1 166 166 PHE CA C 13 55.608 0.32 . 1 . . . . . 228 PHE CA . 50821 1 730 . 1 . 1 166 166 PHE CB C 13 41.629 0.93 . 1 . . . . . 228 PHE CB . 50821 1 731 . 1 . 1 166 166 PHE N N 15 122.090 0.02 . 1 . . . . . 228 PHE N . 50821 1 732 . 1 . 1 167 167 GLY H H 1 8.930 0.00 . 1 . . . . . 229 GLY H . 50821 1 733 . 1 . 1 167 167 GLY CA C 13 46.780 0.03 . 1 . . . . . 229 GLY CA . 50821 1 734 . 1 . 1 167 167 GLY N N 15 112.543 0.01 . 1 . . . . . 229 GLY N . 50821 1 735 . 1 . 1 169 169 LYS C C 13 175.674 0.00 . 1 . . . . . 231 LYS CO . 50821 1 736 . 1 . 1 169 169 LYS CA C 13 55.211 0.03 . 1 . . . . . 231 LYS CA . 50821 1 737 . 1 . 1 169 169 LYS CB C 13 32.331 0.02 . 1 . . . . . 231 LYS CB . 50821 1 738 . 1 . 1 170 170 PHE H H 1 9.180 0.00 . 1 . . . . . 232 PHE H . 50821 1 739 . 1 . 1 170 170 PHE C C 13 175.516 0.00 . 1 . . . . . 232 PHE CO . 50821 1 740 . 1 . 1 170 170 PHE CA C 13 56.872 0.03 . 1 . . . . . 232 PHE CA . 50821 1 741 . 1 . 1 170 170 PHE CB C 13 40.661 0.05 . 1 . . . . . 232 PHE CB . 50821 1 742 . 1 . 1 170 170 PHE N N 15 126.858 0.01 . 1 . . . . . 232 PHE N . 50821 1 743 . 1 . 1 171 171 GLN H H 1 8.455 0.00 . 1 . . . . . 233 GLN H . 50821 1 744 . 1 . 1 171 171 GLN C C 13 173.209 0.00 . 1 . . . . . 233 GLN CO . 50821 1 745 . 1 . 1 171 171 GLN CA C 13 54.084 0.01 . 1 . . . . . 233 GLN CA . 50821 1 746 . 1 . 1 171 171 GLN CB C 13 32.092 0.05 . 1 . . . . . 233 GLN CB . 50821 1 747 . 1 . 1 171 171 GLN N N 15 121.254 0.02 . 1 . . . . . 233 GLN N . 50821 1 748 . 1 . 1 172 172 PHE H H 1 8.292 0.00 . 1 . . . . . 234 PHE H . 50821 1 749 . 1 . 1 172 172 PHE CA C 13 57.609 0.00 . 1 . . . . . 234 PHE CA . 50821 1 750 . 1 . 1 172 172 PHE CB C 13 41.435 0.00 . 1 . . . . . 234 PHE CB . 50821 1 751 . 1 . 1 172 172 PHE N N 15 116.983 0.01 . 1 . . . . . 234 PHE N . 50821 1 752 . 1 . 1 174 174 PRO C C 13 176.650 0.00 . 1 . . . . . 236 PRO CO . 50821 1 753 . 1 . 1 174 174 PRO CA C 13 62.646 0.00 . 1 . . . . . 236 PRO CA . 50821 1 754 . 1 . 1 174 174 PRO CB C 13 34.111 0.00 . 1 . . . . . 236 PRO CB . 50821 1 755 . 1 . 1 175 175 ILE H H 1 8.186 0.00 . 1 . . . . . 237 ILE H . 50821 1 756 . 1 . 1 175 175 ILE C C 13 176.680 0.00 . 1 . . . . . 237 ILE CO . 50821 1 757 . 1 . 1 175 175 ILE CA C 13 61.783 0.02 . 1 . . . . . 237 ILE CA . 50821 1 758 . 1 . 1 175 175 ILE CB C 13 36.479 0.02 . 1 . . . . . 237 ILE CB . 50821 1 759 . 1 . 1 175 175 ILE N N 15 119.054 0.00 . 1 . . . . . 237 ILE N . 50821 1 760 . 1 . 1 176 176 ARG H H 1 7.945 0.00 . 1 . . . . . 238 ARG H . 50821 1 761 . 1 . 1 176 176 ARG C C 13 173.880 0.00 . 1 . . . . . 238 ARG CO . 50821 1 762 . 1 . 1 176 176 ARG CA C 13 54.532 0.00 . 1 . . . . . 238 ARG CA . 50821 1 763 . 1 . 1 176 176 ARG CB C 13 33.205 0.01 . 1 . . . . . 238 ARG CB . 50821 1 764 . 1 . 1 176 176 ARG N N 15 129.929 0.01 . 1 . . . . . 238 ARG N . 50821 1 765 . 1 . 1 177 177 VAL H H 1 8.391 0.00 . 1 . . . . . 239 VAL H . 50821 1 766 . 1 . 1 177 177 VAL C C 13 175.670 0.00 . 1 . . . . . 239 VAL CO . 50821 1 767 . 1 . 1 177 177 VAL CA C 13 59.940 0.01 . 1 . . . . . 239 VAL CA . 50821 1 768 . 1 . 1 177 177 VAL CB C 13 32.389 0.17 . 1 . . . . . 239 VAL CB . 50821 1 769 . 1 . 1 177 177 VAL N N 15 123.432 0.01 . 1 . . . . . 239 VAL N . 50821 1 770 . 1 . 1 178 178 SER H H 1 8.182 0.00 . 1 . . . . . 240 SER H . 50821 1 771 . 1 . 1 178 178 SER C C 13 173.510 0.00 . 1 . . . . . 240 SER CO . 50821 1 772 . 1 . 1 178 178 SER CA C 13 58.333 0.00 . 1 . . . . . 240 SER CA . 50821 1 773 . 1 . 1 178 178 SER CB C 13 63.452 0.03 . 1 . . . . . 240 SER CB . 50821 1 774 . 1 . 1 178 178 SER N N 15 123.493 0.01 . 1 . . . . . 240 SER N . 50821 1 775 . 1 . 1 179 179 GLU H H 1 8.344 0.00 . 1 . . . . . 241 GLU H . 50821 1 776 . 1 . 1 179 179 GLU CA C 13 54.230 0.00 . 1 . . . . . 241 GLU CA . 50821 1 777 . 1 . 1 179 179 GLU CB C 13 28.781 0.00 . 1 . . . . . 241 GLU CB . 50821 1 778 . 1 . 1 179 179 GLU N N 15 120.744 0.01 . 1 . . . . . 241 GLU N . 50821 1 779 . 1 . 1 180 180 PRO C C 13 177.350 0.00 . 1 . . . . . 242 PRO CO . 50821 1 780 . 1 . 1 180 180 PRO CA C 13 62.468 0.00 . 1 . . . . . 242 PRO CA . 50821 1 781 . 1 . 1 180 180 PRO CB C 13 32.353 0.00 . 1 . . . . . 242 PRO CB . 50821 1 782 . 1 . 1 181 181 VAL H H 1 8.419 0.01 . 1 . . . . . 243 VAL H . 50821 1 783 . 1 . 1 181 181 VAL C C 13 175.174 0.00 . 1 . . . . . 243 VAL CO . 50821 1 784 . 1 . 1 181 181 VAL CA C 13 64.807 0.02 . 1 . . . . . 243 VAL CA . 50821 1 785 . 1 . 1 181 181 VAL CB C 13 31.563 0.16 . 1 . . . . . 243 VAL CB . 50821 1 786 . 1 . 1 181 181 VAL N N 15 122.595 0.06 . 1 . . . . . 243 VAL N . 50821 1 787 . 1 . 1 182 182 LEU H H 1 6.882 0.01 . 1 . . . . . 244 LEU H . 50821 1 788 . 1 . 1 182 182 LEU C C 13 174.082 0.00 . 1 . . . . . 244 LEU CO . 50821 1 789 . 1 . 1 182 182 LEU CA C 13 54.338 0.03 . 1 . . . . . 244 LEU CA . 50821 1 790 . 1 . 1 182 182 LEU CB C 13 45.218 0.03 . 1 . . . . . 244 LEU CB . 50821 1 791 . 1 . 1 182 182 LEU N N 15 115.079 0.01 . 1 . . . . . 244 LEU N . 50821 1 792 . 1 . 1 183 183 SER H H 1 8.694 0.00 . 1 . . . . . 245 SER H . 50821 1 793 . 1 . 1 183 183 SER C C 13 172.522 0.00 . 1 . . . . . 245 SER CO . 50821 1 794 . 1 . 1 183 183 SER CA C 13 56.065 0.01 . 1 . . . . . 245 SER CA . 50821 1 795 . 1 . 1 183 183 SER CB C 13 62.931 0.03 . 1 . . . . . 245 SER CB . 50821 1 796 . 1 . 1 183 183 SER N N 15 123.297 0.01 . 1 . . . . . 245 SER N . 50821 1 797 . 1 . 1 184 184 LEU H H 1 9.162 0.00 . 1 . . . . . 246 LEU H . 50821 1 798 . 1 . 1 184 184 LEU CA C 13 50.596 0.00 . 1 . . . . . 246 LEU CA . 50821 1 799 . 1 . 1 184 184 LEU CB C 13 45.023 0.00 . 1 . . . . . 246 LEU CB . 50821 1 800 . 1 . 1 184 184 LEU N N 15 131.115 0.01 . 1 . . . . . 246 LEU N . 50821 1 801 . 1 . 1 185 185 PRO C C 13 176.926 0.00 . 1 . . . . . 247 PRO CO . 50821 1 802 . 1 . 1 185 185 PRO CA C 13 63.273 0.01 . 1 . . . . . 247 PRO CA . 50821 1 803 . 1 . 1 185 185 PRO CB C 13 31.008 0.15 . 1 . . . . . 247 PRO CB . 50821 1 804 . 1 . 1 186 186 VAL H H 1 8.405 0.00 . 1 . . . . . 248 VAL H . 50821 1 805 . 1 . 1 186 186 VAL C C 13 176.399 0.00 . 1 . . . . . 248 VAL CO . 50821 1 806 . 1 . 1 186 186 VAL CA C 13 59.119 0.01 . 1 . . . . . 248 VAL CA . 50821 1 807 . 1 . 1 186 186 VAL CB C 13 32.375 0.09 . 1 . . . . . 248 VAL CB . 50821 1 808 . 1 . 1 186 186 VAL N N 15 120.894 0.01 . 1 . . . . . 248 VAL N . 50821 1 809 . 1 . 1 187 187 ARG H H 1 8.457 0.01 . 1 . . . . . 249 ARG H . 50821 1 810 . 1 . 1 187 187 ARG C C 13 174.361 0.00 . 1 . . . . . 249 ARG CO . 50821 1 811 . 1 . 1 187 187 ARG CA C 13 55.818 0.59 . 1 . . . . . 249 ARG CA . 50821 1 812 . 1 . 1 187 187 ARG CB C 13 30.074 0.40 . 1 . . . . . 249 ARG CB . 50821 1 813 . 1 . 1 187 187 ARG N N 15 128.172 0.01 . 1 . . . . . 249 ARG N . 50821 1 814 . 1 . 1 188 188 ARG H H 1 8.810 0.00 . 1 . . . . . 250 ARG H . 50821 1 815 . 1 . 1 188 188 ARG C C 13 176.883 0.00 . 1 . . . . . 250 ARG CO . 50821 1 816 . 1 . 1 188 188 ARG CA C 13 56.432 1.55 . 1 . . . . . 250 ARG CA . 50821 1 817 . 1 . 1 188 188 ARG CB C 13 30.098 0.86 . 1 . . . . . 250 ARG CB . 50821 1 818 . 1 . 1 188 188 ARG N N 15 124.832 0.00 . 1 . . . . . 250 ARG N . 50821 1 819 . 1 . 1 189 189 GLY H H 1 9.104 0.00 . 1 . . . . . 251 GLY H . 50821 1 820 . 1 . 1 189 189 GLY C C 13 173.067 0.00 . 1 . . . . . 251 GLY CO . 50821 1 821 . 1 . 1 189 189 GLY CA C 13 45.967 0.03 . 1 . . . . . 251 GLY CA . 50821 1 822 . 1 . 1 189 189 GLY N N 15 117.654 0.02 . 1 . . . . . 251 GLY N . 50821 1 823 . 1 . 1 190 190 SER H H 1 8.123 0.00 . 1 . . . . . 252 SER H . 50821 1 824 . 1 . 1 190 190 SER C C 13 173.495 0.00 . 1 . . . . . 252 SER CO . 50821 1 825 . 1 . 1 190 190 SER CA C 13 58.105 0.00 . 1 . . . . . 252 SER CA . 50821 1 826 . 1 . 1 190 190 SER CB C 13 64.710 0.00 . 1 . . . . . 252 SER CB . 50821 1 827 . 1 . 1 190 190 SER N N 15 114.766 0.01 . 1 . . . . . 252 SER N . 50821 1 828 . 1 . 1 191 191 VAL H H 1 9.064 0.00 . 1 . . . . . 253 VAL H . 50821 1 829 . 1 . 1 191 191 VAL C C 13 174.623 0.00 . 1 . . . . . 253 VAL CO . 50821 1 830 . 1 . 1 191 191 VAL CA C 13 59.743 0.01 . 1 . . . . . 253 VAL CA . 50821 1 831 . 1 . 1 191 191 VAL CB C 13 32.843 0.02 . 1 . . . . . 253 VAL CB . 50821 1 832 . 1 . 1 191 191 VAL N N 15 125.206 0.01 . 1 . . . . . 253 VAL N . 50821 1 833 . 1 . 1 192 192 THR H H 1 9.244 0.00 . 1 . . . . . 254 THR H . 50821 1 834 . 1 . 1 192 192 THR C C 13 173.046 0.00 . 1 . . . . . 254 THR CO . 50821 1 835 . 1 . 1 192 192 THR CA C 13 62.211 0.00 . 1 . . . . . 254 THR CA . 50821 1 836 . 1 . 1 192 192 THR CB C 13 69.412 0.01 . 1 . . . . . 254 THR CB . 50821 1 837 . 1 . 1 192 192 THR N N 15 124.484 0.01 . 1 . . . . . 254 THR N . 50821 1 838 . 1 . 1 193 193 VAL H H 1 9.337 0.00 . 1 . . . . . 255 VAL H . 50821 1 839 . 1 . 1 193 193 VAL C C 13 175.371 0.00 . 1 . . . . . 255 VAL CO . 50821 1 840 . 1 . 1 193 193 VAL CA C 13 61.013 0.02 . 1 . . . . . 255 VAL CA . 50821 1 841 . 1 . 1 193 193 VAL CB C 13 32.671 0.04 . 1 . . . . . 255 VAL CB . 50821 1 842 . 1 . 1 193 193 VAL N N 15 129.028 0.01 . 1 . . . . . 255 VAL N . 50821 1 843 . 1 . 1 194 194 LEU H H 1 8.870 0.00 . 1 . . . . . 256 LEU H . 50821 1 844 . 1 . 1 194 194 LEU C C 13 175.374 0.00 . 1 . . . . . 256 LEU CO . 50821 1 845 . 1 . 1 194 194 LEU CA C 13 52.924 0.01 . 1 . . . . . 256 LEU CA . 50821 1 846 . 1 . 1 194 194 LEU CB C 13 43.624 0.01 . 1 . . . . . 256 LEU CB . 50821 1 847 . 1 . 1 194 194 LEU N N 15 126.059 0.02 . 1 . . . . . 256 LEU N . 50821 1 848 . 1 . 1 195 195 SER H H 1 9.341 0.01 . 1 . . . . . 257 SER H . 50821 1 849 . 1 . 1 195 195 SER C C 13 172.727 0.00 . 1 . . . . . 257 SER CO . 50821 1 850 . 1 . 1 195 195 SER CA C 13 56.696 0.00 . 1 . . . . . 257 SER CA . 50821 1 851 . 1 . 1 195 195 SER CB C 13 65.743 0.01 . 1 . . . . . 257 SER CB . 50821 1 852 . 1 . 1 195 195 SER N N 15 117.816 0.04 . 1 . . . . . 257 SER N . 50821 1 853 . 1 . 1 196 196 GLY H H 1 9.001 0.00 . 1 . . . . . 258 GLY H . 50821 1 854 . 1 . 1 196 196 GLY C C 13 175.340 0.00 . 1 . . . . . 258 GLY CO . 50821 1 855 . 1 . 1 196 196 GLY CA C 13 46.052 0.02 . 1 . . . . . 258 GLY CA . 50821 1 856 . 1 . 1 196 196 GLY N N 15 107.555 0.02 . 1 . . . . . 258 GLY N . 50821 1 857 . 1 . 1 197 197 TYR H H 1 8.853 0.00 . 1 . . . . . 259 TYR H . 50821 1 858 . 1 . 1 197 197 TYR C C 13 177.879 0.00 . 1 . . . . . 259 TYR CO . 50821 1 859 . 1 . 1 197 197 TYR CA C 13 61.830 0.01 . 1 . . . . . 259 TYR CA . 50821 1 860 . 1 . 1 197 197 TYR CB C 13 38.686 0.03 . 1 . . . . . 259 TYR CB . 50821 1 861 . 1 . 1 197 197 TYR N N 15 128.218 0.01 . 1 . . . . . 259 TYR N . 50821 1 862 . 1 . 1 198 198 ALA H H 1 7.279 0.01 . 1 . . . . . 260 ALA H . 50821 1 863 . 1 . 1 198 198 ALA C C 13 176.478 0.00 . 1 . . . . . 260 ALA CO . 50821 1 864 . 1 . 1 198 198 ALA CA C 13 53.833 0.00 . 1 . . . . . 260 ALA CA . 50821 1 865 . 1 . 1 198 198 ALA CB C 13 18.182 0.03 . 1 . . . . . 260 ALA CB . 50821 1 866 . 1 . 1 198 198 ALA N N 15 113.424 0.01 . 1 . . . . . 260 ALA N . 50821 1 867 . 1 . 1 199 199 ALA H H 1 6.937 0.01 . 1 . . . . . 261 ALA H . 50821 1 868 . 1 . 1 199 199 ALA CA C 13 51.285 0.00 . 1 . . . . . 261 ALA CA . 50821 1 869 . 1 . 1 199 199 ALA CB C 13 19.453 0.00 . 1 . . . . . 261 ALA CB . 50821 1 870 . 1 . 1 199 199 ALA N N 15 115.030 0.03 . 1 . . . . . 261 ALA N . 50821 1 871 . 1 . 1 200 200 ASP C C 13 177.441 0.00 . 1 . . . . . 262 ASP CO . 50821 1 872 . 1 . 1 200 200 ASP CA C 13 55.587 0.00 . 1 . . . . . 262 ASP CA . 50821 1 873 . 1 . 1 200 200 ASP CB C 13 42.002 0.06 . 1 . . . . . 262 ASP CB . 50821 1 874 . 1 . 1 201 201 GLU H H 1 7.858 0.01 . 1 . . . . . 263 GLU H . 50821 1 875 . 1 . 1 201 201 GLU C C 13 173.626 0.00 . 1 . . . . . 263 GLU CO . 50821 1 876 . 1 . 1 201 201 GLU CA C 13 55.594 0.01 . 1 . . . . . 263 GLU CA . 50821 1 877 . 1 . 1 201 201 GLU CB C 13 29.290 0.13 . 1 . . . . . 263 GLU CB . 50821 1 878 . 1 . 1 201 201 GLU N N 15 117.035 0.01 . 1 . . . . . 263 GLU N . 50821 1 879 . 1 . 1 202 202 ILE H H 1 7.097 0.00 . 1 . . . . . 264 ILE H . 50821 1 880 . 1 . 1 202 202 ILE C C 13 172.075 0.00 . 1 . . . . . 264 ILE CO . 50821 1 881 . 1 . 1 202 202 ILE CA C 13 58.487 0.02 . 1 . . . . . 264 ILE CA . 50821 1 882 . 1 . 1 202 202 ILE CB C 13 40.328 0.08 . 1 . . . . . 264 ILE CB . 50821 1 883 . 1 . 1 202 202 ILE N N 15 117.685 0.03 . 1 . . . . . 264 ILE N . 50821 1 884 . 1 . 1 203 203 THR H H 1 7.516 0.01 . 1 . . . . . 265 THR H . 50821 1 885 . 1 . 1 203 203 THR C C 13 175.023 0.00 . 1 . . . . . 265 THR CO . 50821 1 886 . 1 . 1 203 203 THR CA C 13 59.897 0.01 . 1 . . . . . 265 THR CA . 50821 1 887 . 1 . 1 203 203 THR CB C 13 70.836 0.05 . 1 . . . . . 265 THR CB . 50821 1 888 . 1 . 1 203 203 THR N N 15 115.202 0.01 . 1 . . . . . 265 THR N . 50821 1 889 . 1 . 1 204 204 HIS H H 1 7.997 0.00 . 1 . . . . . 266 HIS H . 50821 1 890 . 1 . 1 204 204 HIS C C 13 173.643 0.00 . 1 . . . . . 266 HIS CO . 50821 1 891 . 1 . 1 204 204 HIS CA C 13 54.730 0.01 . 1 . . . . . 266 HIS CA . 50821 1 892 . 1 . 1 204 204 HIS CB C 13 30.638 0.03 . 1 . . . . . 266 HIS CB . 50821 1 893 . 1 . 1 204 204 HIS N N 15 113.126 0.02 . 1 . . . . . 266 HIS N . 50821 1 894 . 1 . 1 205 205 CYS H H 1 8.670 0.00 . 1 . . . . . 267 CYS H . 50821 1 895 . 1 . 1 205 205 CYS C C 13 170.717 0.00 . 1 . . . . . 267 CYS CO . 50821 1 896 . 1 . 1 205 205 CYS CA C 13 55.575 0.01 . 1 . . . . . 267 CYS CA . 50821 1 897 . 1 . 1 205 205 CYS CB C 13 32.227 0.01 . 1 . . . . . 267 CYS CB . 50821 1 898 . 1 . 1 205 205 CYS N N 15 111.783 0.01 . 1 . . . . . 267 CYS N . 50821 1 899 . 1 . 1 206 206 ILE H H 1 7.711 0.00 . 1 . . . . . 268 ILE H . 50821 1 900 . 1 . 1 206 206 ILE C C 13 176.296 0.00 . 1 . . . . . 268 ILE CO . 50821 1 901 . 1 . 1 206 206 ILE CA C 13 57.535 0.05 . 1 . . . . . 268 ILE CA . 50821 1 902 . 1 . 1 206 206 ILE CB C 13 37.602 0.08 . 1 . . . . . 268 ILE CB . 50821 1 903 . 1 . 1 206 206 ILE N N 15 118.241 0.03 . 1 . . . . . 268 ILE N . 50821 1 904 . 1 . 1 207 207 ARG H H 1 9.830 0.00 . 1 . . . . . 269 ARG H . 50821 1 905 . 1 . 1 207 207 ARG CA C 13 53.586 0.00 . 1 . . . . . 269 ARG CA . 50821 1 906 . 1 . 1 207 207 ARG CB C 13 28.786 0.00 . 1 . . . . . 269 ARG CB . 50821 1 907 . 1 . 1 207 207 ARG N N 15 126.137 0.01 . 1 . . . . . 269 ARG N . 50821 1 908 . 1 . 1 208 208 PRO C C 13 179.529 0.00 . 1 . . . . . 270 PRO CO . 50821 1 909 . 1 . 1 208 208 PRO CA C 13 64.139 0.00 . 1 . . . . . 270 PRO CA . 50821 1 910 . 1 . 1 208 208 PRO CB C 13 30.833 0.00 . 1 . . . . . 270 PRO CB . 50821 1 911 . 1 . 1 209 209 GLN H H 1 9.004 0.00 . 1 . . . . . 271 GLN H . 50821 1 912 . 1 . 1 209 209 GLN C C 13 175.816 0.00 . 1 . . . . . 271 GLN CO . 50821 1 913 . 1 . 1 209 209 GLN CA C 13 56.266 0.06 . 1 . . . . . 271 GLN CA . 50821 1 914 . 1 . 1 209 209 GLN CB C 13 26.852 0.23 . 1 . . . . . 271 GLN CB . 50821 1 915 . 1 . 1 209 209 GLN N N 15 113.871 0.01 . 1 . . . . . 271 GLN N . 50821 1 916 . 1 . 1 210 210 ASP H H 1 7.674 0.00 . 1 . . . . . 272 ASP H . 50821 1 917 . 1 . 1 210 210 ASP C C 13 177.385 0.00 . 1 . . . . . 272 ASP CO . 50821 1 918 . 1 . 1 210 210 ASP CA C 13 54.295 0.01 . 1 . . . . . 272 ASP CA . 50821 1 919 . 1 . 1 210 210 ASP CB C 13 40.266 0.07 . 1 . . . . . 272 ASP CB . 50821 1 920 . 1 . 1 210 210 ASP N N 15 117.568 0.03 . 1 . . . . . 272 ASP N . 50821 1 921 . 1 . 1 211 211 ILE H H 1 7.484 0.00 . 1 . . . . . 273 ILE H . 50821 1 922 . 1 . 1 211 211 ILE C C 13 175.524 0.00 . 1 . . . . . 273 ILE CO . 50821 1 923 . 1 . 1 211 211 ILE CA C 13 58.548 0.01 . 1 . . . . . 273 ILE CA . 50821 1 924 . 1 . 1 211 211 ILE CB C 13 33.446 0.00 . 1 . . . . . 273 ILE CB . 50821 1 925 . 1 . 1 211 211 ILE N N 15 127.560 0.01 . 1 . . . . . 273 ILE N . 50821 1 926 . 1 . 1 212 212 LYS H H 1 8.285 0.00 . 1 . . . . . 274 LYS H . 50821 1 927 . 1 . 1 212 212 LYS C C 13 175.713 0.00 . 1 . . . . . 274 LYS CO . 50821 1 928 . 1 . 1 212 212 LYS CA C 13 56.295 0.04 . 1 . . . . . 274 LYS CA . 50821 1 929 . 1 . 1 212 212 LYS CB C 13 32.703 0.08 . 1 . . . . . 274 LYS CB . 50821 1 930 . 1 . 1 212 212 LYS N N 15 126.887 0.03 . 1 . . . . . 274 LYS N . 50821 1 931 . 1 . 1 213 213 GLU H H 1 7.695 0.01 . 1 . . . . . 275 GLU H . 50821 1 932 . 1 . 1 213 213 GLU C C 13 172.859 0.00 . 1 . . . . . 275 GLU CO . 50821 1 933 . 1 . 1 213 213 GLU CA C 13 53.364 0.01 . 1 . . . . . 275 GLU CA . 50821 1 934 . 1 . 1 213 213 GLU CB C 13 32.853 0.02 . 1 . . . . . 275 GLU CB . 50821 1 935 . 1 . 1 213 213 GLU N N 15 117.631 0.03 . 1 . . . . . 275 GLU N . 50821 1 936 . 1 . 1 214 214 ARG H H 1 8.333 0.00 . 1 . . . . . 276 ARG H . 50821 1 937 . 1 . 1 214 214 ARG C C 13 176.837 0.00 . 1 . . . . . 276 ARG CO . 50821 1 938 . 1 . 1 214 214 ARG CA C 13 56.925 0.01 . 1 . . . . . 276 ARG CA . 50821 1 939 . 1 . 1 214 214 ARG CB C 13 28.702 0.05 . 1 . . . . . 276 ARG CB . 50821 1 940 . 1 . 1 214 214 ARG N N 15 119.753 0.03 . 1 . . . . . 276 ARG N . 50821 1 941 . 1 . 1 215 215 ARG H H 1 8.510 0.01 . 1 . . . . . 277 ARG H . 50821 1 942 . 1 . 1 215 215 ARG C C 13 172.608 0.00 . 1 . . . . . 277 ARG CO . 50821 1 943 . 1 . 1 215 215 ARG CA C 13 54.813 0.02 . 1 . . . . . 277 ARG CA . 50821 1 944 . 1 . 1 215 215 ARG CB C 13 33.019 0.04 . 1 . . . . . 277 ARG CB . 50821 1 945 . 1 . 1 215 215 ARG N N 15 129.077 0.01 . 1 . . . . . 277 ARG N . 50821 1 946 . 1 . 1 216 216 ALA H H 1 8.102 0.00 . 1 . . . . . 278 ALA H . 50821 1 947 . 1 . 1 216 216 ALA C C 13 174.581 0.00 . 1 . . . . . 278 ALA CO . 50821 1 948 . 1 . 1 216 216 ALA CA C 13 49.960 0.01 . 1 . . . . . 278 ALA CA . 50821 1 949 . 1 . 1 216 216 ALA CB C 13 22.811 0.02 . 1 . . . . . 278 ALA CB . 50821 1 950 . 1 . 1 216 216 ALA N N 15 125.108 0.00 . 1 . . . . . 278 ALA N . 50821 1 951 . 1 . 1 217 217 VAL H H 1 9.146 0.00 . 1 . . . . . 279 VAL H . 50821 1 952 . 1 . 1 217 217 VAL C C 13 172.338 0.00 . 1 . . . . . 279 VAL CO . 50821 1 953 . 1 . 1 217 217 VAL CA C 13 58.050 0.01 . 1 . . . . . 279 VAL CA . 50821 1 954 . 1 . 1 217 217 VAL CB C 13 35.129 0.06 . 1 . . . . . 279 VAL CB . 50821 1 955 . 1 . 1 217 217 VAL N N 15 120.293 0.03 . 1 . . . . . 279 VAL N . 50821 1 956 . 1 . 1 218 218 ILE H H 1 9.148 0.00 . 1 . . . . . 280 ILE H . 50821 1 957 . 1 . 1 218 218 ILE C C 13 174.827 0.00 . 1 . . . . . 280 ILE CO . 50821 1 958 . 1 . 1 218 218 ILE CA C 13 59.793 0.02 . 1 . . . . . 280 ILE CA . 50821 1 959 . 1 . 1 218 218 ILE CB C 13 38.931 0.00 . 1 . . . . . 280 ILE CB . 50821 1 960 . 1 . 1 218 218 ILE N N 15 125.131 0.01 . 1 . . . . . 280 ILE N . 50821 1 961 . 1 . 1 219 219 ILE H H 1 10.037 0.01 . 1 . . . . . 281 ILE H . 50821 1 962 . 1 . 1 219 219 ILE C C 13 175.856 0.00 . 1 . . . . . 281 ILE CO . 50821 1 963 . 1 . 1 219 219 ILE CA C 13 60.380 0.10 . 1 . . . . . 281 ILE CA . 50821 1 964 . 1 . 1 219 219 ILE CB C 13 37.704 0.11 . 1 . . . . . 281 ILE CB . 50821 1 965 . 1 . 1 219 219 ILE N N 15 129.945 0.02 . 1 . . . . . 281 ILE N . 50821 1 966 . 1 . 1 220 220 LEU H H 1 9.527 0.01 . 1 . . . . . 282 LEU H . 50821 1 967 . 1 . 1 220 220 LEU C C 13 174.254 0.00 . 1 . . . . . 282 LEU CO . 50821 1 968 . 1 . 1 220 220 LEU CA C 13 53.331 0.02 . 1 . . . . . 282 LEU CA . 50821 1 969 . 1 . 1 220 220 LEU CB C 13 41.524 0.03 . 1 . . . . . 282 LEU CB . 50821 1 970 . 1 . 1 220 220 LEU N N 15 132.267 0.03 . 1 . . . . . 282 LEU N . 50821 1 971 . 1 . 1 221 221 ARG H H 1 8.222 0.00 . 1 . . . . . 283 ARG H . 50821 1 972 . 1 . 1 221 221 ARG C C 13 174.035 0.00 . 1 . . . . . 283 ARG CO . 50821 1 973 . 1 . 1 221 221 ARG CA C 13 53.219 0.01 . 1 . . . . . 283 ARG CA . 50821 1 974 . 1 . 1 221 221 ARG CB C 13 37.978 0.02 . 1 . . . . . 283 ARG CB . 50821 1 975 . 1 . 1 221 221 ARG N N 15 119.134 0.02 . 1 . . . . . 283 ARG N . 50821 1 976 . 1 . 1 222 222 LYS H H 1 8.990 0.00 . 1 . . . . . 284 LYS H . 50821 1 977 . 1 . 1 222 222 LYS C C 13 177.527 0.00 . 1 . . . . . 284 LYS CO . 50821 1 978 . 1 . 1 222 222 LYS CA C 13 53.636 0.13 . 1 . . . . . 284 LYS CA . 50821 1 979 . 1 . 1 222 222 LYS CB C 13 33.973 0.06 . 1 . . . . . 284 LYS CB . 50821 1 980 . 1 . 1 222 222 LYS N N 15 125.353 0.01 . 1 . . . . . 284 LYS N . 50821 1 981 . 1 . 1 223 223 THR H H 1 9.512 0.00 . 1 . . . . . 285 THR H . 50821 1 982 . 1 . 1 223 223 THR C C 13 175.022 0.00 . 1 . . . . . 285 THR CO . 50821 1 983 . 1 . 1 223 223 THR CA C 13 60.473 0.01 . 1 . . . . . 285 THR CA . 50821 1 984 . 1 . 1 223 223 THR CB C 13 68.640 0.03 . 1 . . . . . 285 THR CB . 50821 1 985 . 1 . 1 223 223 THR N N 15 120.634 0.02 . 1 . . . . . 285 THR N . 50821 1 986 . 1 . 1 224 224 ARG H H 1 8.299 0.01 . 1 . . . . . 286 ARG H . 50821 1 987 . 1 . 1 224 224 ARG C C 13 173.548 0.00 . 1 . . . . . 286 ARG CO . 50821 1 988 . 1 . 1 224 224 ARG CA C 13 55.628 0.03 . 1 . . . . . 286 ARG CA . 50821 1 989 . 1 . 1 224 224 ARG CB C 13 31.073 0.08 . 1 . . . . . 286 ARG CB . 50821 1 990 . 1 . 1 224 224 ARG N N 15 121.813 0.01 . 1 . . . . . 286 ARG N . 50821 1 991 . 1 . 1 225 225 LEU H H 1 8.268 0.00 . 1 . . . . . 287 LEU H . 50821 1 992 . 1 . 1 225 225 LEU C C 13 174.122 0.00 . 1 . . . . . 287 LEU CO . 50821 1 993 . 1 . 1 225 225 LEU CA C 13 51.252 0.77 . 1 . . . . . 287 LEU CA . 50821 1 994 . 1 . 1 225 225 LEU CB C 13 39.858 1.35 . 1 . . . . . 287 LEU CB . 50821 1 995 . 1 . 1 225 225 LEU N N 15 126.254 0.04 . 1 . . . . . 287 LEU N . 50821 1 996 . 1 . 1 226 226 ASP H H 1 8.057 0.01 . 1 . . . . . 288 ASP H . 50821 1 997 . 1 . 1 226 226 ASP C C 13 175.771 0.00 . 1 . . . . . 288 ASP CO . 50821 1 998 . 1 . 1 226 226 ASP CA C 13 51.842 0.00 . 1 . . . . . 288 ASP CA . 50821 1 999 . 1 . 1 226 226 ASP CB C 13 38.940 0.00 . 1 . . . . . 288 ASP CB . 50821 1 1000 . 1 . 1 226 226 ASP N N 15 114.792 0.02 . 1 . . . . . 288 ASP N . 50821 1 1001 . 1 . 1 227 227 ALA H H 1 7.030 0.00 . 1 . . . . . 289 ALA H . 50821 1 1002 . 1 . 1 227 227 ALA CA C 13 50.117 0.00 . 1 . . . . . 289 ALA CA . 50821 1 1003 . 1 . 1 227 227 ALA CB C 13 18.399 0.00 . 1 . . . . . 289 ALA CB . 50821 1 1004 . 1 . 1 227 227 ALA N N 15 123.232 0.01 . 1 . . . . . 289 ALA N . 50821 1 1005 . 1 . 1 228 228 PRO C C 13 175.628 0.00 . 1 . . . . . 290 PRO CO . 50821 1 1006 . 1 . 1 228 228 PRO CA C 13 62.253 0.01 . 1 . . . . . 290 PRO CA . 50821 1 1007 . 1 . 1 228 228 PRO CB C 13 31.260 0.00 . 1 . . . . . 290 PRO CB . 50821 1 1008 . 1 . 1 229 229 ARG H H 1 8.166 0.00 . 1 . . . . . 291 ARG H . 50821 1 1009 . 1 . 1 229 229 ARG C C 13 176.341 0.00 . 1 . . . . . 291 ARG CO . 50821 1 1010 . 1 . 1 229 229 ARG CA C 13 53.860 0.02 . 1 . . . . . 291 ARG CA . 50821 1 1011 . 1 . 1 229 229 ARG CB C 13 31.842 0.25 . 1 . . . . . 291 ARG CB . 50821 1 1012 . 1 . 1 229 229 ARG N N 15 120.889 0.01 . 1 . . . . . 291 ARG N . 50821 1 1013 . 1 . 1 230 230 LEU H H 1 7.992 0.00 . 1 . . . . . 292 LEU H . 50821 1 1014 . 1 . 1 230 230 LEU CA C 13 56.831 0.00 . 1 . . . . . 292 LEU CA . 50821 1 1015 . 1 . 1 230 230 LEU CB C 13 42.617 0.00 . 1 . . . . . 292 LEU CB . 50821 1 1016 . 1 . 1 230 230 LEU N N 15 129.025 0.01 . 1 . . . . . 292 LEU N . 50821 1 stop_ save_