data_51681 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51681 _Entry.Title ; Assignment for optoallosteric GTPase, Cdc42Lov ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-11-01 _Entry.Accession_date 2022-11-01 _Entry.Last_release_date 2022-11-01 _Entry.Original_release_date 2022-11-01 _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 'Backbone assignment' _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 Abha Jain . . . . 51681 2 Andrew Lee . L. . . 51681 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51681 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 688 51681 '15N chemical shifts' 213 51681 '1H chemical shifts' 213 51681 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-06-23 . original BMRB . 51681 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51681 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36972433 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Allosteric inactivation of an engineered optogenetic GTPase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 120 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2219254120 _Citation.Page_last e2219254120 _Citation.Year 2023 _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 Abha Jain . . . . 51681 1 2 Nikolay Dokholyan . . . . 51681 1 3 Andrew Lee . L. . . 51681 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51681 _Assembly.ID 1 _Assembly.Name 'optoallosteric GTPase, Cdc42Lov' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 2 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 36735 _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 Cdc42Lov 1 $entity_1 . . yes native no no . . . 51681 1 2 Cdc42Lov 2 $entity_FMN . . no native no no . . . 51681 1 3 Cdc42Lov 3 $entity_GDP . . no native no no . . . 51681 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51681 _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 ; GAMQTIKCVVVGDGAVGKTC LLISYTTNKFPSEYVPSVFD NYAVTVMIGGSGLATTLERI EKNFVITDPRLPDNPIIFAS DSFLQLTEYSREEILGRNCR FLQGPETDRATVRKIRDAID NQTEVTVQLINYTKSGKKFW NLFHLQPMRDQKGDVQYFIG VQLDGTEHVRDAAEREGVML IKKTAENIDEAAKELGSGGE PYTLGLFDTAGLEDYDRLRP LSYPQTDVFLVCFSVVSPSS FENVKEKWVPEITHHCPKTP FLLVGTQIDLRDDPSTIEKL AKNKQKPITPETAEKLARDL KAVKYVECSALTQKGLKNVF DEAILAALE ; _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 329 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Cdc42(Nter)- LOV2- Cdc42 (Cter)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Engineered design has LOV2 domain (400-549) inserted such that it borders N-terminal segment of Cdc42 (1-47) in the preceding residues and the C-terminal segment of Cdc42 (48-178) in the following residues. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 51681 1 2 . ALA . 51681 1 3 . MET . 51681 1 4 . GLN . 51681 1 5 . THR . 51681 1 6 . ILE . 51681 1 7 . LYS . 51681 1 8 . CYS . 51681 1 9 . VAL . 51681 1 10 . VAL . 51681 1 11 . VAL . 51681 1 12 . GLY . 51681 1 13 . ASP . 51681 1 14 . GLY . 51681 1 15 . ALA . 51681 1 16 . VAL . 51681 1 17 . GLY . 51681 1 18 . LYS . 51681 1 19 . THR . 51681 1 20 . CYS . 51681 1 21 . LEU . 51681 1 22 . LEU . 51681 1 23 . ILE . 51681 1 24 . SER . 51681 1 25 . TYR . 51681 1 26 . THR . 51681 1 27 . THR . 51681 1 28 . ASN . 51681 1 29 . LYS . 51681 1 30 . PHE . 51681 1 31 . PRO . 51681 1 32 . SER . 51681 1 33 . GLU . 51681 1 34 . TYR . 51681 1 35 . VAL . 51681 1 36 . PRO . 51681 1 37 . SER . 51681 1 38 . VAL . 51681 1 39 . PHE . 51681 1 40 . ASP . 51681 1 41 . ASN . 51681 1 42 . TYR . 51681 1 43 . ALA . 51681 1 44 . VAL . 51681 1 45 . THR . 51681 1 46 . VAL . 51681 1 47 . MET . 51681 1 48 . ILE . 51681 1 49 . GLY . 51681 1 50 . GLY . 51681 1 51 . SER . 51681 1 52 . GLY . 51681 1 53 . LEU . 51681 1 54 . ALA . 51681 1 55 . THR . 51681 1 56 . THR . 51681 1 57 . LEU . 51681 1 58 . GLU . 51681 1 59 . ARG . 51681 1 60 . ILE . 51681 1 61 . GLU . 51681 1 62 . LYS . 51681 1 63 . ASN . 51681 1 64 . PHE . 51681 1 65 . VAL . 51681 1 66 . ILE . 51681 1 67 . THR . 51681 1 68 . ASP . 51681 1 69 . PRO . 51681 1 70 . ARG . 51681 1 71 . LEU . 51681 1 72 . PRO . 51681 1 73 . ASP . 51681 1 74 . ASN . 51681 1 75 . PRO . 51681 1 76 . ILE . 51681 1 77 . ILE . 51681 1 78 . PHE . 51681 1 79 . ALA . 51681 1 80 . SER . 51681 1 81 . ASP . 51681 1 82 . SER . 51681 1 83 . PHE . 51681 1 84 . LEU . 51681 1 85 . GLN . 51681 1 86 . LEU . 51681 1 87 . THR . 51681 1 88 . GLU . 51681 1 89 . TYR . 51681 1 90 . SER . 51681 1 91 . ARG . 51681 1 92 . GLU . 51681 1 93 . GLU . 51681 1 94 . ILE . 51681 1 95 . LEU . 51681 1 96 . GLY . 51681 1 97 . ARG . 51681 1 98 . ASN . 51681 1 99 . CYS . 51681 1 100 . ARG . 51681 1 101 . PHE . 51681 1 102 . LEU . 51681 1 103 . GLN . 51681 1 104 . GLY . 51681 1 105 . PRO . 51681 1 106 . GLU . 51681 1 107 . THR . 51681 1 108 . ASP . 51681 1 109 . ARG . 51681 1 110 . ALA . 51681 1 111 . THR . 51681 1 112 . VAL . 51681 1 113 . ARG . 51681 1 114 . LYS . 51681 1 115 . ILE . 51681 1 116 . ARG . 51681 1 117 . ASP . 51681 1 118 . ALA . 51681 1 119 . ILE . 51681 1 120 . ASP . 51681 1 121 . ASN . 51681 1 122 . GLN . 51681 1 123 . THR . 51681 1 124 . GLU . 51681 1 125 . VAL . 51681 1 126 . THR . 51681 1 127 . VAL . 51681 1 128 . GLN . 51681 1 129 . LEU . 51681 1 130 . ILE . 51681 1 131 . ASN . 51681 1 132 . TYR . 51681 1 133 . THR . 51681 1 134 . LYS . 51681 1 135 . SER . 51681 1 136 . GLY . 51681 1 137 . LYS . 51681 1 138 . LYS . 51681 1 139 . PHE . 51681 1 140 . TRP . 51681 1 141 . ASN . 51681 1 142 . LEU . 51681 1 143 . PHE . 51681 1 144 . HIS . 51681 1 145 . LEU . 51681 1 146 . GLN . 51681 1 147 . PRO . 51681 1 148 . MET . 51681 1 149 . ARG . 51681 1 150 . ASP . 51681 1 151 . GLN . 51681 1 152 . LYS . 51681 1 153 . GLY . 51681 1 154 . ASP . 51681 1 155 . VAL . 51681 1 156 . GLN . 51681 1 157 . TYR . 51681 1 158 . PHE . 51681 1 159 . ILE . 51681 1 160 . GLY . 51681 1 161 . VAL . 51681 1 162 . GLN . 51681 1 163 . LEU . 51681 1 164 . ASP . 51681 1 165 . GLY . 51681 1 166 . THR . 51681 1 167 . GLU . 51681 1 168 . HIS . 51681 1 169 . VAL . 51681 1 170 . ARG . 51681 1 171 . ASP . 51681 1 172 . ALA . 51681 1 173 . ALA . 51681 1 174 . GLU . 51681 1 175 . ARG . 51681 1 176 . GLU . 51681 1 177 . GLY . 51681 1 178 . VAL . 51681 1 179 . MET . 51681 1 180 . LEU . 51681 1 181 . ILE . 51681 1 182 . LYS . 51681 1 183 . LYS . 51681 1 184 . THR . 51681 1 185 . ALA . 51681 1 186 . GLU . 51681 1 187 . ASN . 51681 1 188 . ILE . 51681 1 189 . ASP . 51681 1 190 . GLU . 51681 1 191 . ALA . 51681 1 192 . ALA . 51681 1 193 . LYS . 51681 1 194 . GLU . 51681 1 195 . LEU . 51681 1 196 . GLY . 51681 1 197 . SER . 51681 1 198 . GLY . 51681 1 199 . GLY . 51681 1 200 . GLU . 51681 1 201 . PRO . 51681 1 202 . TYR . 51681 1 203 . THR . 51681 1 204 . LEU . 51681 1 205 . GLY . 51681 1 206 . LEU . 51681 1 207 . PHE . 51681 1 208 . ASP . 51681 1 209 . THR . 51681 1 210 . ALA . 51681 1 211 . GLY . 51681 1 212 . LEU . 51681 1 213 . GLU . 51681 1 214 . ASP . 51681 1 215 . TYR . 51681 1 216 . ASP . 51681 1 217 . ARG . 51681 1 218 . LEU . 51681 1 219 . ARG . 51681 1 220 . PRO . 51681 1 221 . LEU . 51681 1 222 . SER . 51681 1 223 . TYR . 51681 1 224 . PRO . 51681 1 225 . GLN . 51681 1 226 . THR . 51681 1 227 . ASP . 51681 1 228 . VAL . 51681 1 229 . PHE . 51681 1 230 . LEU . 51681 1 231 . VAL . 51681 1 232 . CYS . 51681 1 233 . PHE . 51681 1 234 . SER . 51681 1 235 . VAL . 51681 1 236 . VAL . 51681 1 237 . SER . 51681 1 238 . PRO . 51681 1 239 . SER . 51681 1 240 . SER . 51681 1 241 . PHE . 51681 1 242 . GLU . 51681 1 243 . ASN . 51681 1 244 . VAL . 51681 1 245 . LYS . 51681 1 246 . GLU . 51681 1 247 . LYS . 51681 1 248 . TRP . 51681 1 249 . VAL . 51681 1 250 . PRO . 51681 1 251 . GLU . 51681 1 252 . ILE . 51681 1 253 . THR . 51681 1 254 . HIS . 51681 1 255 . HIS . 51681 1 256 . CYS . 51681 1 257 . PRO . 51681 1 258 . LYS . 51681 1 259 . THR . 51681 1 260 . PRO . 51681 1 261 . PHE . 51681 1 262 . LEU . 51681 1 263 . LEU . 51681 1 264 . VAL . 51681 1 265 . GLY . 51681 1 266 . THR . 51681 1 267 . GLN . 51681 1 268 . ILE . 51681 1 269 . ASP . 51681 1 270 . LEU . 51681 1 271 . ARG . 51681 1 272 . ASP . 51681 1 273 . ASP . 51681 1 274 . PRO . 51681 1 275 . SER . 51681 1 276 . THR . 51681 1 277 . ILE . 51681 1 278 . GLU . 51681 1 279 . LYS . 51681 1 280 . LEU . 51681 1 281 . ALA . 51681 1 282 . LYS . 51681 1 283 . ASN . 51681 1 284 . LYS . 51681 1 285 . GLN . 51681 1 286 . LYS . 51681 1 287 . PRO . 51681 1 288 . ILE . 51681 1 289 . THR . 51681 1 290 . PRO . 51681 1 291 . GLU . 51681 1 292 . THR . 51681 1 293 . ALA . 51681 1 294 . GLU . 51681 1 295 . LYS . 51681 1 296 . LEU . 51681 1 297 . ALA . 51681 1 298 . ARG . 51681 1 299 . ASP . 51681 1 300 . LEU . 51681 1 301 . LYS . 51681 1 302 . ALA . 51681 1 303 . VAL . 51681 1 304 . LYS . 51681 1 305 . TYR . 51681 1 306 . VAL . 51681 1 307 . GLU . 51681 1 308 . CYS . 51681 1 309 . SER . 51681 1 310 . ALA . 51681 1 311 . LEU . 51681 1 312 . THR . 51681 1 313 . GLN . 51681 1 314 . LYS . 51681 1 315 . GLY . 51681 1 316 . LEU . 51681 1 317 . LYS . 51681 1 318 . ASN . 51681 1 319 . VAL . 51681 1 320 . PHE . 51681 1 321 . ASP . 51681 1 322 . GLU . 51681 1 323 . ALA . 51681 1 324 . ILE . 51681 1 325 . LEU . 51681 1 326 . ALA . 51681 1 327 . ALA . 51681 1 328 . LEU . 51681 1 329 . GLU . 51681 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 51681 1 . ALA 2 2 51681 1 . MET 3 3 51681 1 . GLN 4 4 51681 1 . THR 5 5 51681 1 . ILE 6 6 51681 1 . LYS 7 7 51681 1 . CYS 8 8 51681 1 . VAL 9 9 51681 1 . VAL 10 10 51681 1 . VAL 11 11 51681 1 . GLY 12 12 51681 1 . ASP 13 13 51681 1 . GLY 14 14 51681 1 . ALA 15 15 51681 1 . VAL 16 16 51681 1 . GLY 17 17 51681 1 . LYS 18 18 51681 1 . THR 19 19 51681 1 . CYS 20 20 51681 1 . LEU 21 21 51681 1 . LEU 22 22 51681 1 . ILE 23 23 51681 1 . SER 24 24 51681 1 . TYR 25 25 51681 1 . THR 26 26 51681 1 . THR 27 27 51681 1 . ASN 28 28 51681 1 . LYS 29 29 51681 1 . PHE 30 30 51681 1 . PRO 31 31 51681 1 . SER 32 32 51681 1 . GLU 33 33 51681 1 . TYR 34 34 51681 1 . VAL 35 35 51681 1 . PRO 36 36 51681 1 . SER 37 37 51681 1 . VAL 38 38 51681 1 . PHE 39 39 51681 1 . ASP 40 40 51681 1 . ASN 41 41 51681 1 . TYR 42 42 51681 1 . ALA 43 43 51681 1 . VAL 44 44 51681 1 . THR 45 45 51681 1 . VAL 46 46 51681 1 . MET 47 47 51681 1 . ILE 48 48 51681 1 . GLY 49 49 51681 1 . GLY 50 50 51681 1 . SER 51 51 51681 1 . GLY 52 52 51681 1 . LEU 53 53 51681 1 . ALA 54 54 51681 1 . THR 55 55 51681 1 . THR 56 56 51681 1 . LEU 57 57 51681 1 . GLU 58 58 51681 1 . ARG 59 59 51681 1 . ILE 60 60 51681 1 . GLU 61 61 51681 1 . LYS 62 62 51681 1 . ASN 63 63 51681 1 . PHE 64 64 51681 1 . VAL 65 65 51681 1 . ILE 66 66 51681 1 . THR 67 67 51681 1 . ASP 68 68 51681 1 . PRO 69 69 51681 1 . ARG 70 70 51681 1 . LEU 71 71 51681 1 . PRO 72 72 51681 1 . ASP 73 73 51681 1 . ASN 74 74 51681 1 . PRO 75 75 51681 1 . ILE 76 76 51681 1 . ILE 77 77 51681 1 . PHE 78 78 51681 1 . ALA 79 79 51681 1 . SER 80 80 51681 1 . ASP 81 81 51681 1 . SER 82 82 51681 1 . PHE 83 83 51681 1 . LEU 84 84 51681 1 . GLN 85 85 51681 1 . LEU 86 86 51681 1 . THR 87 87 51681 1 . GLU 88 88 51681 1 . TYR 89 89 51681 1 . SER 90 90 51681 1 . ARG 91 91 51681 1 . GLU 92 92 51681 1 . GLU 93 93 51681 1 . ILE 94 94 51681 1 . LEU 95 95 51681 1 . GLY 96 96 51681 1 . ARG 97 97 51681 1 . ASN 98 98 51681 1 . CYS 99 99 51681 1 . ARG 100 100 51681 1 . PHE 101 101 51681 1 . LEU 102 102 51681 1 . GLN 103 103 51681 1 . GLY 104 104 51681 1 . PRO 105 105 51681 1 . GLU 106 106 51681 1 . THR 107 107 51681 1 . ASP 108 108 51681 1 . ARG 109 109 51681 1 . ALA 110 110 51681 1 . THR 111 111 51681 1 . VAL 112 112 51681 1 . ARG 113 113 51681 1 . LYS 114 114 51681 1 . ILE 115 115 51681 1 . ARG 116 116 51681 1 . ASP 117 117 51681 1 . ALA 118 118 51681 1 . ILE 119 119 51681 1 . ASP 120 120 51681 1 . ASN 121 121 51681 1 . GLN 122 122 51681 1 . THR 123 123 51681 1 . GLU 124 124 51681 1 . VAL 125 125 51681 1 . THR 126 126 51681 1 . VAL 127 127 51681 1 . GLN 128 128 51681 1 . LEU 129 129 51681 1 . ILE 130 130 51681 1 . ASN 131 131 51681 1 . TYR 132 132 51681 1 . THR 133 133 51681 1 . LYS 134 134 51681 1 . SER 135 135 51681 1 . GLY 136 136 51681 1 . LYS 137 137 51681 1 . LYS 138 138 51681 1 . PHE 139 139 51681 1 . TRP 140 140 51681 1 . ASN 141 141 51681 1 . LEU 142 142 51681 1 . PHE 143 143 51681 1 . HIS 144 144 51681 1 . LEU 145 145 51681 1 . GLN 146 146 51681 1 . PRO 147 147 51681 1 . MET 148 148 51681 1 . ARG 149 149 51681 1 . ASP 150 150 51681 1 . GLN 151 151 51681 1 . LYS 152 152 51681 1 . GLY 153 153 51681 1 . ASP 154 154 51681 1 . VAL 155 155 51681 1 . GLN 156 156 51681 1 . TYR 157 157 51681 1 . PHE 158 158 51681 1 . ILE 159 159 51681 1 . GLY 160 160 51681 1 . VAL 161 161 51681 1 . GLN 162 162 51681 1 . LEU 163 163 51681 1 . ASP 164 164 51681 1 . GLY 165 165 51681 1 . THR 166 166 51681 1 . GLU 167 167 51681 1 . HIS 168 168 51681 1 . VAL 169 169 51681 1 . ARG 170 170 51681 1 . ASP 171 171 51681 1 . ALA 172 172 51681 1 . ALA 173 173 51681 1 . GLU 174 174 51681 1 . ARG 175 175 51681 1 . GLU 176 176 51681 1 . GLY 177 177 51681 1 . VAL 178 178 51681 1 . MET 179 179 51681 1 . LEU 180 180 51681 1 . ILE 181 181 51681 1 . LYS 182 182 51681 1 . LYS 183 183 51681 1 . THR 184 184 51681 1 . ALA 185 185 51681 1 . GLU 186 186 51681 1 . ASN 187 187 51681 1 . ILE 188 188 51681 1 . ASP 189 189 51681 1 . GLU 190 190 51681 1 . ALA 191 191 51681 1 . ALA 192 192 51681 1 . LYS 193 193 51681 1 . GLU 194 194 51681 1 . LEU 195 195 51681 1 . GLY 196 196 51681 1 . SER 197 197 51681 1 . GLY 198 198 51681 1 . GLY 199 199 51681 1 . GLU 200 200 51681 1 . PRO 201 201 51681 1 . TYR 202 202 51681 1 . THR 203 203 51681 1 . LEU 204 204 51681 1 . GLY 205 205 51681 1 . LEU 206 206 51681 1 . PHE 207 207 51681 1 . ASP 208 208 51681 1 . THR 209 209 51681 1 . ALA 210 210 51681 1 . GLY 211 211 51681 1 . LEU 212 212 51681 1 . GLU 213 213 51681 1 . ASP 214 214 51681 1 . TYR 215 215 51681 1 . ASP 216 216 51681 1 . ARG 217 217 51681 1 . LEU 218 218 51681 1 . ARG 219 219 51681 1 . PRO 220 220 51681 1 . LEU 221 221 51681 1 . SER 222 222 51681 1 . TYR 223 223 51681 1 . PRO 224 224 51681 1 . GLN 225 225 51681 1 . THR 226 226 51681 1 . ASP 227 227 51681 1 . VAL 228 228 51681 1 . PHE 229 229 51681 1 . LEU 230 230 51681 1 . VAL 231 231 51681 1 . CYS 232 232 51681 1 . PHE 233 233 51681 1 . SER 234 234 51681 1 . VAL 235 235 51681 1 . VAL 236 236 51681 1 . SER 237 237 51681 1 . PRO 238 238 51681 1 . SER 239 239 51681 1 . SER 240 240 51681 1 . PHE 241 241 51681 1 . GLU 242 242 51681 1 . ASN 243 243 51681 1 . VAL 244 244 51681 1 . LYS 245 245 51681 1 . GLU 246 246 51681 1 . LYS 247 247 51681 1 . TRP 248 248 51681 1 . VAL 249 249 51681 1 . PRO 250 250 51681 1 . GLU 251 251 51681 1 . ILE 252 252 51681 1 . THR 253 253 51681 1 . HIS 254 254 51681 1 . HIS 255 255 51681 1 . CYS 256 256 51681 1 . PRO 257 257 51681 1 . LYS 258 258 51681 1 . THR 259 259 51681 1 . PRO 260 260 51681 1 . PHE 261 261 51681 1 . LEU 262 262 51681 1 . LEU 263 263 51681 1 . VAL 264 264 51681 1 . GLY 265 265 51681 1 . THR 266 266 51681 1 . GLN 267 267 51681 1 . ILE 268 268 51681 1 . ASP 269 269 51681 1 . LEU 270 270 51681 1 . ARG 271 271 51681 1 . ASP 272 272 51681 1 . ASP 273 273 51681 1 . PRO 274 274 51681 1 . SER 275 275 51681 1 . THR 276 276 51681 1 . ILE 277 277 51681 1 . GLU 278 278 51681 1 . LYS 279 279 51681 1 . LEU 280 280 51681 1 . ALA 281 281 51681 1 . LYS 282 282 51681 1 . ASN 283 283 51681 1 . LYS 284 284 51681 1 . GLN 285 285 51681 1 . LYS 286 286 51681 1 . PRO 287 287 51681 1 . ILE 288 288 51681 1 . THR 289 289 51681 1 . PRO 290 290 51681 1 . GLU 291 291 51681 1 . THR 292 292 51681 1 . ALA 293 293 51681 1 . GLU 294 294 51681 1 . LYS 295 295 51681 1 . LEU 296 296 51681 1 . ALA 297 297 51681 1 . ARG 298 298 51681 1 . ASP 299 299 51681 1 . LEU 300 300 51681 1 . LYS 301 301 51681 1 . ALA 302 302 51681 1 . VAL 303 303 51681 1 . LYS 304 304 51681 1 . TYR 305 305 51681 1 . VAL 306 306 51681 1 . GLU 307 307 51681 1 . CYS 308 308 51681 1 . SER 309 309 51681 1 . ALA 310 310 51681 1 . LEU 311 311 51681 1 . THR 312 312 51681 1 . GLN 313 313 51681 1 . LYS 314 314 51681 1 . GLY 315 315 51681 1 . LEU 316 316 51681 1 . LYS 317 317 51681 1 . ASN 318 318 51681 1 . VAL 319 319 51681 1 . PHE 320 320 51681 1 . ASP 321 321 51681 1 . GLU 322 322 51681 1 . ALA 323 323 51681 1 . ILE 324 324 51681 1 . LEU 325 325 51681 1 . ALA 326 326 51681 1 . ALA 327 327 51681 1 . LEU 328 328 51681 1 . GLU 329 329 51681 1 stop_ save_ save_entity_FMN _Entity.Sf_category entity _Entity.Sf_framecode entity_FMN _Entity.Entry_ID 51681 _Entity.ID 2 _Entity.BMRB_code FMN _Entity.Name entity_FMN _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 FMN _Entity.Nonpolymer_comp_label $chem_comp_FMN _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 456.344 _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 'FLAVIN MONONUCLEOTIDE' BMRB 51681 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FLAVIN MONONUCLEOTIDE' BMRB 51681 2 FMN 'Three letter code' 51681 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 FMN $chem_comp_FMN 51681 2 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 51681 _Entity.ID 3 _Entity.BMRB_code GDP _Entity.Name entity_GDP _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 GDP _Entity.Nonpolymer_comp_label $chem_comp_GDP _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 443.201 _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 GUANOSINE-5'-DIPHOSPHATE BMRB 51681 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 51681 3 GDP 'Three letter code' 51681 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 GDP $chem_comp_GDP 51681 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 51681 _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 . . organism . Engineered . . . . . . . . . . . . . . . . . . . . 51681 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 51681 _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 . . pET24a . . . 51681 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FMN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FMN _Chem_comp.Entry_ID 51681 _Chem_comp.ID FMN _Chem_comp.Provenance PDB _Chem_comp.Name 'FLAVIN MONONUCLEOTIDE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FMN _Chem_comp.PDB_code FMN _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 FMN _Chem_comp.Number_atoms_all 52 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 ; _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 'RIBOFLAVIN MONOPHOSPHATE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C17 H21 N4 O9 P' _Chem_comp.Formula_weight 456.344 _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 1FLM _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 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C SMILES_CANONICAL CACTVS 3.385 51681 FMN Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C SMILES CACTVS 3.385 51681 FMN Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 51681 FMN Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51681 FMN FVTCRASFADXXNN-SCRDCRAPSA-N InChIKey InChI 1.03 51681 FMN ; InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 ; InChI InChI 1.03 51681 FMN N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O SMILES ACDLabs 12.01 51681 FMN 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 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol 'SYSTEMATIC NAME' ACDLabs 12.01 51681 FMN '[(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51681 FMN 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 33.864 . 7.225 . 13.583 . 2.118 -2.493 0.531 1 . 51681 FMN C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 33.031 . 6.319 . 13.062 . 2.713 -3.638 0.206 2 . 51681 FMN O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 33.185 . 5.133 . 13.215 . 2.122 -4.677 0.445 3 . 51681 FMN N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 31.974 . 6.721 . 12.176 . 3.921 -3.721 -0.368 4 . 51681 FMN C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 31.788 . 8.007 . 11.826 . 4.636 -2.610 -0.664 5 . 51681 FMN O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 30.899 . 8.358 . 11.037 . 5.732 -2.682 -1.185 6 . 51681 FMN C4A C4A C4A C4A . C . . N 0 . . . 1 N N . . . . 32.736 . 8.990 . 12.357 . 4.027 -1.305 -0.325 7 . 51681 FMN N5 N5 N5 N5 . N . . N 0 . . . 1 N N . . . . 32.559 . 10.279 . 12.130 . 4.631 -0.170 -0.566 8 . 51681 FMN C5A C5A C5A C5A . C . . N 0 . . . 1 Y N . . . . 33.345 . 11.186 . 12.722 . 4.051 0.995 -0.246 9 . 51681 FMN C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 33.122 . 12.607 . 12.487 . 4.718 2.206 -0.514 10 . 51681 FMN C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 33.814 . 13.518 . 13.226 . 4.131 3.392 -0.190 11 . 51681 FMN C7M C7M C7M C7M . C . . N 0 . . . 1 N N . . . . 33.489 . 15.018 . 13.122 . 4.850 4.683 -0.480 12 . 51681 FMN C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 34.893 . 13.117 . 14.090 . 2.874 3.423 0.405 13 . 51681 FMN C8M C8M C8M C8M . C . . N 0 . . . 1 N N . . . . 35.812 . 14.115 . 14.778 . 2.246 4.748 0.752 14 . 51681 FMN C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . 35.153 . 11.792 . 14.273 . 2.197 2.255 0.678 15 . 51681 FMN C9A C9A C9A C9A . C . . N 0 . . . 1 Y N . . . . 34.382 . 10.809 . 13.674 . 2.774 1.029 0.359 16 . 51681 FMN N10 N10 N10 N10 . N . . N 0 . . . 1 N N . . . . 34.557 . 9.434 . 13.883 . 2.101 -0.144 0.631 17 . 51681 FMN C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 33.786 . 8.495 . 13.263 . 2.695 -1.325 0.304 18 . 51681 FMN C1' C1' C1' C1' . C . . N 0 . . . 1 N N . . . . 35.554 . 8.925 . 14.861 . 0.777 -0.119 1.258 19 . 51681 FMN C2' C2' C2' C2' . C . . S 0 . . . 1 N N . . . . 34.789 . 8.587 . 16.157 . -0.300 -0.060 0.173 20 . 51681 FMN O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 34.417 . 9.829 . 16.794 . -0.122 1.121 -0.611 21 . 51681 FMN C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 35.681 . 7.821 . 17.150 . -1.683 -0.035 0.827 22 . 51681 FMN O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 36.849 . 8.662 . 17.488 . -1.860 -1.217 1.611 23 . 51681 FMN C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 36.212 . 6.518 . 16.591 . -2.760 0.024 -0.258 24 . 51681 FMN O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 35.149 . 5.804 . 15.909 . -2.582 1.206 -1.042 25 . 51681 FMN C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 36.712 . 5.634 . 17.721 . -4.142 0.049 0.397 26 . 51681 FMN O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 35.604 . 5.252 . 18.579 . -5.149 -0.013 -0.615 27 . 51681 FMN P P P P . P . . N 0 . . . 1 N N . . . . 35.837 . 4.628 . 20.038 . -6.725 -0.007 -0.285 28 . 51681 FMN O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 36.585 . 5.692 . 20.802 . -7.053 1.180 0.536 29 . 51681 FMN O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 36.682 . 3.364 . 19.847 . -7.561 0.045 -1.660 30 . 51681 FMN O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 34.436 . 4.306 . 20.554 . -7.109 -1.344 0.526 31 . 51681 FMN HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 31.358 . 6.024 . 11.808 . 4.291 -4.593 -0.577 32 . 51681 FMN H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 32.417 . 12.933 . 11.737 . 5.695 2.195 -0.975 33 . 51681 FMN HM71 HM71 HM71 HM71 . H . . N 0 . . . 0 N N . . . . 32.733 . 15.283 . 13.876 . 4.585 5.031 -1.479 34 . 51681 FMN HM72 HM72 HM72 HM72 . H . . N 0 . . . 0 N N . . . . 34.403 . 15.604 . 13.297 . 4.560 5.434 0.255 35 . 51681 FMN HM73 HM73 HM73 HM73 . H . . N 0 . . . 0 N N . . . . 33.098 . 15.240 . 12.118 . 5.927 4.520 -0.427 36 . 51681 FMN HM81 HM81 HM81 HM81 . H . . N 0 . . . 0 N N . . . . 35.406 . 14.366 . 15.769 . 1.656 5.103 -0.093 37 . 51681 FMN HM82 HM82 HM82 HM82 . H . . N 0 . . . 0 N N . . . . 36.813 . 13.673 . 14.893 . 1.599 4.627 1.622 38 . 51681 FMN HM83 HM83 HM83 HM83 . H . . N 0 . . . 0 N N . . . . 35.883 . 15.028 . 14.169 . 3.028 5.473 0.979 39 . 51681 FMN H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 35.982 . 11.500 . 14.901 . 1.222 2.290 1.141 40 . 51681 FMN H1'1 H1'1 H1'1 H1'1 . H . . N 0 . . . 0 N N . . . . 36.043 . 8.023 . 14.466 . 0.642 -1.021 1.856 41 . 51681 FMN H1'2 H1'2 H1'2 H1'2 . H . . N 0 . . . 0 N N . . . . 36.313 . 9.696 . 15.061 . 0.695 0.758 1.899 42 . 51681 FMN H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 33.900 . 7.985 . 15.916 . -0.218 -0.938 -0.469 43 . 51681 FMN HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 33.943 . 9.644 . 17.597 . -0.183 1.942 -0.104 44 . 51681 FMN H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 35.100 . 7.613 . 18.061 . -1.765 0.842 1.469 45 . 51681 FMN HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N N . . . . 37.407 . 8.198 . 18.101 . -1.800 -2.038 1.104 46 . 51681 FMN H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 37.039 . 6.727 . 15.897 . -2.677 -0.853 -0.900 47 . 51681 FMN HO4' HO4' HO4' HO4' . H . . N 0 . . . 0 N N . . . . 35.488 . 4.988 . 15.561 . -2.642 2.027 -0.535 48 . 51681 FMN H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 N N . . . . 37.175 . 4.730 . 17.299 . -4.244 -0.807 1.064 49 . 51681 FMN H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 N N . . . . 37.458 . 6.185 . 18.312 . -4.257 0.971 0.967 50 . 51681 FMN HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 N N . . . . 37.533 . 3.487 . 20.251 . -8.520 0.051 -1.537 51 . 51681 FMN HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 N N . . . . 34.244 . 4.849 . 21.309 . -6.921 -2.162 0.047 52 . 51681 FMN 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 . SING N1 C2 N N 1 . 51681 FMN 2 . DOUB N1 C10 N N 2 . 51681 FMN 3 . DOUB C2 O2 N N 3 . 51681 FMN 4 . SING C2 N3 N N 4 . 51681 FMN 5 . SING N3 C4 N N 5 . 51681 FMN 6 . SING N3 HN3 N N 6 . 51681 FMN 7 . DOUB C4 O4 N N 7 . 51681 FMN 8 . SING C4 C4A N N 8 . 51681 FMN 9 . DOUB C4A N5 N N 9 . 51681 FMN 10 . SING C4A C10 N N 10 . 51681 FMN 11 . SING N5 C5A N N 11 . 51681 FMN 12 . DOUB C5A C6 Y N 12 . 51681 FMN 13 . SING C5A C9A Y N 13 . 51681 FMN 14 . SING C6 C7 Y N 14 . 51681 FMN 15 . SING C6 H6 N N 15 . 51681 FMN 16 . SING C7 C7M N N 16 . 51681 FMN 17 . DOUB C7 C8 Y N 17 . 51681 FMN 18 . SING C7M HM71 N N 18 . 51681 FMN 19 . SING C7M HM72 N N 19 . 51681 FMN 20 . SING C7M HM73 N N 20 . 51681 FMN 21 . SING C8 C8M N N 21 . 51681 FMN 22 . SING C8 C9 Y N 22 . 51681 FMN 23 . SING C8M HM81 N N 23 . 51681 FMN 24 . SING C8M HM82 N N 24 . 51681 FMN 25 . SING C8M HM83 N N 25 . 51681 FMN 26 . DOUB C9 C9A Y N 26 . 51681 FMN 27 . SING C9 H9 N N 27 . 51681 FMN 28 . SING C9A N10 N N 28 . 51681 FMN 29 . SING N10 C10 N N 29 . 51681 FMN 30 . SING N10 C1' N N 30 . 51681 FMN 31 . SING C1' C2' N N 31 . 51681 FMN 32 . SING C1' H1'1 N N 32 . 51681 FMN 33 . SING C1' H1'2 N N 33 . 51681 FMN 34 . SING C2' O2' N N 34 . 51681 FMN 35 . SING C2' C3' N N 35 . 51681 FMN 36 . SING C2' H2' N N 36 . 51681 FMN 37 . SING O2' HO2' N N 37 . 51681 FMN 38 . SING C3' O3' N N 38 . 51681 FMN 39 . SING C3' C4' N N 39 . 51681 FMN 40 . SING C3' H3' N N 40 . 51681 FMN 41 . SING O3' HO3' N N 41 . 51681 FMN 42 . SING C4' O4' N N 42 . 51681 FMN 43 . SING C4' C5' N N 43 . 51681 FMN 44 . SING C4' H4' N N 44 . 51681 FMN 45 . SING O4' HO4' N N 45 . 51681 FMN 46 . SING C5' O5' N N 46 . 51681 FMN 47 . SING C5' H5'1 N N 47 . 51681 FMN 48 . SING C5' H5'2 N N 48 . 51681 FMN 49 . SING O5' P N N 49 . 51681 FMN 50 . DOUB P O1P N N 50 . 51681 FMN 51 . SING P O2P N N 51 . 51681 FMN 52 . SING P O3P N N 52 . 51681 FMN 53 . SING O2P HOP2 N N 53 . 51681 FMN 54 . SING O3P HOP3 N N 54 . 51681 FMN stop_ save_ save_chem_comp_GDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GDP _Chem_comp.Entry_ID 51681 _Chem_comp.ID GDP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-DIPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code GDP _Chem_comp.PDB_code GDP _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 G _Chem_comp.Three_letter_code GDP _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 28 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _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 G _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 'C10 H15 N5 O11 P2' _Chem_comp.Formula_weight 443.201 _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 1EK0 _Chem_comp.Processing_site EBI _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/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 51681 GDP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 51681 GDP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.385 51681 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 51681 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 51681 GDP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 51681 GDP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51681 GDP 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 '[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51681 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 51681 GDP 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 PB PB PB PB . P . . N 0 . . . 1 N N . . . . 13.635 . 17.027 . 28.402 . -5.743 -1.471 0.475 1 . 51681 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 51681 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 51681 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 51681 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 51681 GDP PA PA PA PA . P . . N 0 . . . 1 N N . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 51681 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 51681 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 51681 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 51681 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 51681 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 51681 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 51681 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 51681 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 51681 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 51681 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 51681 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 51681 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 51681 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 51681 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 51681 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 51681 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 51681 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 51681 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 51681 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 51681 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 51681 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 51681 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 51681 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 N N . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 51681 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 N N . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 51681 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 N N . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 51681 GDP H5' H5' H5' H5'1 . H . . N 0 . . . 1 N N . . . . 14.247 . 19.224 . 25.596 . -1.222 1.390 -1.475 32 . 51681 GDP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 N N . . . . 15.333 . 17.793 . 25.589 . -1.874 2.811 -0.625 33 . 51681 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 51681 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 51681 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 51681 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 51681 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 51681 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 51681 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 51681 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 51681 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 N N . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 51681 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 N N . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 51681 GDP 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 PB O1B N N 1 . 51681 GDP 2 . SING PB O2B N N 2 . 51681 GDP 3 . SING PB O3B N N 3 . 51681 GDP 4 . SING PB O3A N N 4 . 51681 GDP 5 . SING O2B HOB2 N N 5 . 51681 GDP 6 . SING O3B HOB3 N N 6 . 51681 GDP 7 . SING O3A PA N N 7 . 51681 GDP 8 . DOUB PA O1A N N 8 . 51681 GDP 9 . SING PA O2A N N 9 . 51681 GDP 10 . SING PA O5' N N 10 . 51681 GDP 11 . SING O2A HOA2 N N 11 . 51681 GDP 12 . SING O5' C5' N N 12 . 51681 GDP 13 . SING C5' C4' N N 13 . 51681 GDP 14 . SING C5' H5' N N 14 . 51681 GDP 15 . SING C5' H5'' N N 15 . 51681 GDP 16 . SING C4' O4' N N 16 . 51681 GDP 17 . SING C4' C3' N N 17 . 51681 GDP 18 . SING C4' H4' N N 18 . 51681 GDP 19 . SING O4' C1' N N 19 . 51681 GDP 20 . SING C3' O3' N N 20 . 51681 GDP 21 . SING C3' C2' N N 21 . 51681 GDP 22 . SING C3' H3' N N 22 . 51681 GDP 23 . SING O3' HO3' N N 23 . 51681 GDP 24 . SING C2' O2' N N 24 . 51681 GDP 25 . SING C2' C1' N N 25 . 51681 GDP 26 . SING C2' H2' N N 26 . 51681 GDP 27 . SING O2' HO2' N N 27 . 51681 GDP 28 . SING C1' N9 N N 28 . 51681 GDP 29 . SING C1' H1' N N 29 . 51681 GDP 30 . SING N9 C8 Y N 30 . 51681 GDP 31 . SING N9 C4 Y N 31 . 51681 GDP 32 . DOUB C8 N7 Y N 32 . 51681 GDP 33 . SING C8 H8 N N 33 . 51681 GDP 34 . SING N7 C5 Y N 34 . 51681 GDP 35 . SING C5 C6 N N 35 . 51681 GDP 36 . DOUB C5 C4 Y N 36 . 51681 GDP 37 . DOUB C6 O6 N N 37 . 51681 GDP 38 . SING C6 N1 N N 38 . 51681 GDP 39 . SING N1 C2 N N 39 . 51681 GDP 40 . SING N1 HN1 N N 40 . 51681 GDP 41 . SING C2 N2 N N 41 . 51681 GDP 42 . DOUB C2 N3 N N 42 . 51681 GDP 43 . SING N2 HN21 N N 43 . 51681 GDP 44 . SING N2 HN22 N N 44 . 51681 GDP 45 . SING N3 C4 N N 45 . 51681 GDP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51681 _Sample.ID 1 _Sample.Name '13C 15N 2H' _Sample.Type solution _Sample.Sub_type . _Sample.Details '25 mM Tris-Cl, 150 mM NaCl, 5 mM MgCl2, 0.10% NaN3, 5 mM DTT pH 7.5 and 200uM GDP' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Cdc42Lov '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 350 . . uM . . . . 51681 1 2 Tris-Cl 'natural abundance' . . . . . . 25 . . mM . . . . 51681 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 51681 1 4 MgCl2 'natural abundance' . . . . . . 5 . . mM . . . . 51681 1 5 NaN3 'natural abundance' . . . . . . 0.10 . . % . . . . 51681 1 6 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 51681 1 7 GDP 'natural abundance' . . . . . . 200 . . mM . . . . 51681 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 51681 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Optimal temp conditions' _Sample_condition_list.Details '25 mM Tris-Cl, 150 mM NaCl, 5 mM MgCl2, 0.10% NaN3, 5 mM DTT pH 7.5 and 200uM GDP' 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 pH 7.5 . pH 51681 1 temperature 298 . K 51681 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51681 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51681 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 51681 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance 850' _NMR_spectrometer.Details 'with TCI H-C/N-D 5 mm CryoProbe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51681 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Avance 600' _NMR_spectrometer.Details 'with a TCI H-C/N-D 5 mm CryoProbe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 51681 _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 TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51681 1 2 '3D HNCACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51681 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51681 1 4 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51681 1 5 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51681 1 6 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51681 1 7 '3D HN(COCA)CB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51681 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 51681 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'IUPAC-IUB recommended (DSS)' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51681 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51681 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51681 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 51681 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Backbone_Cdc42Lov _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 TROSY' . . . 51681 1 2 '3D HNCACO' . . . 51681 1 3 '3D HNCACB' . . . 51681 1 4 '3D HNCO' . . . 51681 1 5 '3D HN(CO)CA' . . . 51681 1 6 '3D HNCA' . . . 51681 1 7 '3D HN(COCA)CB' . . . 51681 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 . . 51681 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 2 2 ALA C C 13 177.653 . . . . . . . . 2 A C . 51681 1 2 . 1 . 1 2 2 ALA CA C 13 51.891 . . . . . . . . 2 A CA . 51681 1 3 . 1 . 1 2 2 ALA CB C 13 18.716 . . . . . . . . 2 A CB . 51681 1 4 . 1 . 1 3 3 MET H H 1 8.448 . . . . . . . . 3 M H . 51681 1 5 . 1 . 1 3 3 MET C C 13 175.967 . . . . . . . . 3 M C . 51681 1 6 . 1 . 1 3 3 MET CA C 13 55.360 . . . . . . . . 3 M CA . 51681 1 7 . 1 . 1 3 3 MET CB C 13 31.957 . . . . . . . . 3 M CB . 51681 1 8 . 1 . 1 3 3 MET N N 15 119.281 . . . . . . . . 3 M N . 51681 1 9 . 1 . 1 4 4 GLN H H 1 8.505 . . . . . . . . 4 Q H . 51681 1 10 . 1 . 1 4 4 GLN C C 13 174.949 . . . . . . . . 4 Q C . 51681 1 11 . 1 . 1 4 4 GLN CA C 13 55.741 . . . . . . . . 4 Q CA . 51681 1 12 . 1 . 1 4 4 GLN CB C 13 28.586 . . . . . . . . 4 Q CB . 51681 1 13 . 1 . 1 4 4 GLN N N 15 122.598 . . . . . . . . 4 Q N . 51681 1 14 . 1 . 1 5 5 THR H H 1 8.274 . . . . . . . . 5 T H . 51681 1 15 . 1 . 1 5 5 THR C C 13 173.793 . . . . . . . . 5 T C . 51681 1 16 . 1 . 1 5 5 THR CA C 13 60.748 . . . . . . . . 5 T CA . 51681 1 17 . 1 . 1 5 5 THR CB C 13 70.291 . . . . . . . . 5 T CB . 51681 1 18 . 1 . 1 5 5 THR N N 15 117.154 . . . . . . . . 5 T N . 51681 1 19 . 1 . 1 6 6 ILE H H 1 9.110 . . . . . . . . 6 I H . 51681 1 20 . 1 . 1 6 6 ILE C C 13 174.071 . . . . . . . . 6 I C . 51681 1 21 . 1 . 1 6 6 ILE CA C 13 59.519 . . . . . . . . 6 I CA . 51681 1 22 . 1 . 1 6 6 ILE CB C 13 39.716 . . . . . . . . 6 I CB . 51681 1 23 . 1 . 1 6 6 ILE N N 15 127.075 . . . . . . . . 6 I N . 51681 1 24 . 1 . 1 7 7 LYS H H 1 10.689 . . . . . . . . 7 K H . 51681 1 25 . 1 . 1 7 7 LYS C C 13 174.695 . . . . . . . . 7 K C . 51681 1 26 . 1 . 1 7 7 LYS CA C 13 55.870 . . . . . . . . 7 K CA . 51681 1 27 . 1 . 1 7 7 LYS CB C 13 31.840 . . . . . . . . 7 K CB . 51681 1 28 . 1 . 1 7 7 LYS N N 15 131.457 . . . . . . . . 7 K N . 51681 1 29 . 1 . 1 13 13 ASP C C 13 177.398 . . . . . . . . 13 D C . 51681 1 30 . 1 . 1 13 13 ASP CA C 13 55.111 . . . . . . . . 13 D CA . 51681 1 31 . 1 . 1 13 13 ASP CB C 13 40.682 . . . . . . . . 13 D CB . 51681 1 32 . 1 . 1 14 14 GLY H H 1 8.749 . . . . . . . . 14 G H . 51681 1 33 . 1 . 1 14 14 GLY C C 13 174.013 . . . . . . . . 14 G C . 51681 1 34 . 1 . 1 14 14 GLY CA C 13 46.481 . . . . . . . . 14 G CA . 51681 1 35 . 1 . 1 14 14 GLY N N 15 105.332 . . . . . . . . 14 G N . 51681 1 36 . 1 . 1 15 15 ALA H H 1 10.630 . . . . . . . . 15 A H . 51681 1 37 . 1 . 1 15 15 ALA C C 13 177.304 . . . . . . . . 15 A C . 51681 1 38 . 1 . 1 15 15 ALA CA C 13 52.765 . . . . . . . . 15 A CA . 51681 1 39 . 1 . 1 15 15 ALA CB C 13 16.376 . . . . . . . . 15 A CB . 51681 1 40 . 1 . 1 15 15 ALA N N 15 123.715 . . . . . . . . 15 A N . 51681 1 41 . 1 . 1 16 16 VAL H H 1 8.071 . . . . . . . . 16 V H . 51681 1 42 . 1 . 1 16 16 VAL CA C 13 61.205 . . . . . . . . 16 V CA . 51681 1 43 . 1 . 1 16 16 VAL CB C 13 37.777 . . . . . . . . 16 V CB . 51681 1 44 . 1 . 1 16 16 VAL N N 15 120.879 . . . . . . . . 16 V N . 51681 1 45 . 1 . 1 20 20 CYS C C 13 178.144 . . . . . . . . 20 C C . 51681 1 46 . 1 . 1 20 20 CYS CA C 13 51.945 . . . . . . . . 20 C CA . 51681 1 47 . 1 . 1 20 20 CYS CB C 13 28.019 . . . . . . . . 20 C CB . 51681 1 48 . 1 . 1 21 21 LEU H H 1 8.304 . . . . . . . . 21 L H . 51681 1 49 . 1 . 1 21 21 LEU C C 13 177.489 . . . . . . . . 21 L C . 51681 1 50 . 1 . 1 21 21 LEU CA C 13 59.038 . . . . . . . . 21 L CA . 51681 1 51 . 1 . 1 21 21 LEU CB C 13 40.654 . . . . . . . . 21 L CB . 51681 1 52 . 1 . 1 21 21 LEU N N 15 119.797 . . . . . . . . 21 L N . 51681 1 53 . 1 . 1 22 22 LEU H H 1 7.289 . . . . . . . . 22 L H . 51681 1 54 . 1 . 1 22 22 LEU C C 13 180.446 . . . . . . . . 22 L C . 51681 1 55 . 1 . 1 22 22 LEU CA C 13 57.343 . . . . . . . . 22 L CA . 51681 1 56 . 1 . 1 22 22 LEU CB C 13 40.393 . . . . . . . . 22 L CB . 51681 1 57 . 1 . 1 22 22 LEU N N 15 118.227 . . . . . . . . 22 L N . 51681 1 58 . 1 . 1 23 23 ILE H H 1 8.634 . . . . . . . . 23 I H . 51681 1 59 . 1 . 1 23 23 ILE C C 13 179.451 . . . . . . . . 23 I C . 51681 1 60 . 1 . 1 23 23 ILE CA C 13 65.651 . . . . . . . . 23 I CA . 51681 1 61 . 1 . 1 23 23 ILE CB C 13 38.068 . . . . . . . . 23 I CB . 51681 1 62 . 1 . 1 23 23 ILE N N 15 121.373 . . . . . . . . 23 I N . 51681 1 63 . 1 . 1 24 24 SER H H 1 8.936 . . . . . . . . 24 S H . 51681 1 64 . 1 . 1 24 24 SER C C 13 176.755 . . . . . . . . 24 S C . 51681 1 65 . 1 . 1 24 24 SER CA C 13 61.079 . . . . . . . . 24 S CA . 51681 1 66 . 1 . 1 24 24 SER CB C 13 63.761 . . . . . . . . 24 S CB . 51681 1 67 . 1 . 1 24 24 SER N N 15 118.780 . . . . . . . . 24 S N . 51681 1 68 . 1 . 1 49 49 GLY C C 13 174.560 . . . . . . . . 49 G C . 51681 1 69 . 1 . 1 49 49 GLY CA C 13 44.470 . . . . . . . . 49 G CA . 51681 1 70 . 1 . 1 50 50 GLY H H 1 8.406 . . . . . . . . 50 G H . 51681 1 71 . 1 . 1 50 50 GLY C C 13 174.511 . . . . . . . . 50 G C . 51681 1 72 . 1 . 1 50 50 GLY CA C 13 44.664 . . . . . . . . 50 G CA . 51681 1 73 . 1 . 1 50 50 GLY N N 15 108.170 . . . . . . . . 50 G N . 51681 1 74 . 1 . 1 51 51 SER H H 1 8.486 . . . . . . . . 51 S H . 51681 1 75 . 1 . 1 51 51 SER C C 13 175.225 . . . . . . . . 51 S C . 51681 1 76 . 1 . 1 51 51 SER CA C 13 58.560 . . . . . . . . 51 S CA . 51681 1 77 . 1 . 1 51 51 SER CB C 13 63.740 . . . . . . . . 51 S CB . 51681 1 78 . 1 . 1 51 51 SER N N 15 115.756 . . . . . . . . 51 S N . 51681 1 79 . 1 . 1 52 52 GLY H H 1 8.552 . . . . . . . . 52 G H . 51681 1 80 . 1 . 1 52 52 GLY C C 13 174.416 . . . . . . . . 52 G C . 51681 1 81 . 1 . 1 52 52 GLY CA C 13 45.054 . . . . . . . . 52 G CA . 51681 1 82 . 1 . 1 52 52 GLY N N 15 110.665 . . . . . . . . 52 G N . 51681 1 83 . 1 . 1 55 55 THR C C 13 176.749 . . . . . . . . 55 T C . 51681 1 84 . 1 . 1 55 55 THR CA C 13 63.198 . . . . . . . . 55 T CA . 51681 1 85 . 1 . 1 55 55 THR CB C 13 69.464 . . . . . . . . 55 T CB . 51681 1 86 . 1 . 1 56 56 THR H H 1 8.095 . . . . . . . . 56 T H . 51681 1 87 . 1 . 1 56 56 THR C C 13 175.280 . . . . . . . . 56 T C . 51681 1 88 . 1 . 1 56 56 THR CA C 13 61.716 . . . . . . . . 56 T CA . 51681 1 89 . 1 . 1 56 56 THR CB C 13 71.604 . . . . . . . . 56 T CB . 51681 1 90 . 1 . 1 56 56 THR N N 15 110.057 . . . . . . . . 56 T N . 51681 1 91 . 1 . 1 57 57 LEU H H 1 7.609 . . . . . . . . 57 L H . 51681 1 92 . 1 . 1 57 57 LEU C C 13 173.302 . . . . . . . . 57 L C . 51681 1 93 . 1 . 1 57 57 LEU CA C 13 54.593 . . . . . . . . 57 L CA . 51681 1 94 . 1 . 1 57 57 LEU CB C 13 37.351 . . . . . . . . 57 L CB . 51681 1 95 . 1 . 1 57 57 LEU N N 15 116.150 . . . . . . . . 57 L N . 51681 1 96 . 1 . 1 58 58 GLU H H 1 7.718 . . . . . . . . 58 E H . 51681 1 97 . 1 . 1 58 58 GLU C C 13 173.637 . . . . . . . . 58 E C . 51681 1 98 . 1 . 1 58 58 GLU CA C 13 53.976 . . . . . . . . 58 E CA . 51681 1 99 . 1 . 1 58 58 GLU CB C 13 31.885 . . . . . . . . 58 E CB . 51681 1 100 . 1 . 1 58 58 GLU N N 15 118.640 . . . . . . . . 58 E N . 51681 1 101 . 1 . 1 59 59 ARG H H 1 7.584 . . . . . . . . 59 R H . 51681 1 102 . 1 . 1 59 59 ARG C C 13 175.361 . . . . . . . . 59 R C . 51681 1 103 . 1 . 1 59 59 ARG CA C 13 55.850 . . . . . . . . 59 R CA . 51681 1 104 . 1 . 1 59 59 ARG CB C 13 28.095 . . . . . . . . 59 R CB . 51681 1 105 . 1 . 1 59 59 ARG N N 15 121.263 . . . . . . . . 59 R N . 51681 1 106 . 1 . 1 60 60 ILE H H 1 8.706 . . . . . . . . 60 I H . 51681 1 107 . 1 . 1 60 60 ILE C C 13 174.975 . . . . . . . . 60 I C . 51681 1 108 . 1 . 1 60 60 ILE CA C 13 60.232 . . . . . . . . 60 I CA . 51681 1 109 . 1 . 1 60 60 ILE CB C 13 33.234 . . . . . . . . 60 I CB . 51681 1 110 . 1 . 1 60 60 ILE N N 15 123.231 . . . . . . . . 60 I N . 51681 1 111 . 1 . 1 61 61 GLU H H 1 8.311 . . . . . . . . 61 E H . 51681 1 112 . 1 . 1 61 61 GLU C C 13 175.500 . . . . . . . . 61 E C . 51681 1 113 . 1 . 1 61 61 GLU CA C 13 53.659 . . . . . . . . 61 E CA . 51681 1 114 . 1 . 1 61 61 GLU CB C 13 32.984 . . . . . . . . 61 E CB . 51681 1 115 . 1 . 1 61 61 GLU N N 15 118.501 . . . . . . . . 61 E N . 51681 1 116 . 1 . 1 62 62 LYS H H 1 8.908 . . . . . . . . 62 K H . 51681 1 117 . 1 . 1 62 62 LYS C C 13 176.783 . . . . . . . . 62 K C . 51681 1 118 . 1 . 1 62 62 LYS CA C 13 55.470 . . . . . . . . 62 K CA . 51681 1 119 . 1 . 1 62 62 LYS CB C 13 39.841 . . . . . . . . 62 K CB . 51681 1 120 . 1 . 1 62 62 LYS N N 15 118.743 . . . . . . . . 62 K N . 51681 1 121 . 1 . 1 63 63 ASN C C 13 172.443 . . . . . . . . 63 N C . 51681 1 122 . 1 . 1 63 63 ASN CA C 13 53.491 . . . . . . . . 63 N CA . 51681 1 123 . 1 . 1 63 63 ASN CB C 13 38.242 . . . . . . . . 63 N CB . 51681 1 124 . 1 . 1 64 64 PHE H H 1 7.972 . . . . . . . . 64 F H . 51681 1 125 . 1 . 1 64 64 PHE C C 13 173.218 . . . . . . . . 64 F C . 51681 1 126 . 1 . 1 64 64 PHE CA C 13 57.117 . . . . . . . . 64 F CA . 51681 1 127 . 1 . 1 64 64 PHE CB C 13 40.811 . . . . . . . . 64 F CB . 51681 1 128 . 1 . 1 64 64 PHE N N 15 117.643 . . . . . . . . 64 F N . 51681 1 129 . 1 . 1 65 65 VAL H H 1 9.236 . . . . . . . . 65 V H . 51681 1 130 . 1 . 1 65 65 VAL C C 13 174.379 . . . . . . . . 65 V C . 51681 1 131 . 1 . 1 65 65 VAL CA C 13 57.697 . . . . . . . . 65 V CA . 51681 1 132 . 1 . 1 65 65 VAL CB C 13 35.162 . . . . . . . . 65 V CB . 51681 1 133 . 1 . 1 65 65 VAL N N 15 108.791 . . . . . . . . 65 V N . 51681 1 134 . 1 . 1 66 66 ILE H H 1 8.819 . . . . . . . . 66 I H . 51681 1 135 . 1 . 1 66 66 ILE C C 13 176.608 . . . . . . . . 66 I C . 51681 1 136 . 1 . 1 66 66 ILE CA C 13 58.864 . . . . . . . . 66 I CA . 51681 1 137 . 1 . 1 66 66 ILE CB C 13 39.704 . . . . . . . . 66 I CB . 51681 1 138 . 1 . 1 66 66 ILE N N 15 119.969 . . . . . . . . 66 I N . 51681 1 139 . 1 . 1 67 67 THR H H 1 9.558 . . . . . . . . 67 T H . 51681 1 140 . 1 . 1 67 67 THR C C 13 173.689 . . . . . . . . 67 T C . 51681 1 141 . 1 . 1 67 67 THR CA C 13 59.448 . . . . . . . . 67 T CA . 51681 1 142 . 1 . 1 67 67 THR CB C 13 70.396 . . . . . . . . 67 T CB . 51681 1 143 . 1 . 1 67 67 THR N N 15 118.934 . . . . . . . . 67 T N . 51681 1 144 . 1 . 1 68 68 ASP H H 1 7.629 . . . . . . . . 68 D H . 51681 1 145 . 1 . 1 68 68 ASP C C 13 175.173 . . . . . . . . 68 D C . 51681 1 146 . 1 . 1 68 68 ASP CA C 13 49.263 . . . . . . . . 68 D CA . 51681 1 147 . 1 . 1 68 68 ASP N N 15 117.555 . . . . . . . . 68 D N . 51681 1 148 . 1 . 1 72 72 PRO C C 13 177.513 . . . . . . . . 72 P C . 51681 1 149 . 1 . 1 72 72 PRO CA C 13 63.509 . . . . . . . . 72 P CA . 51681 1 150 . 1 . 1 72 72 PRO CB C 13 30.568 . . . . . . . . 72 P CB . 51681 1 151 . 1 . 1 73 73 ASP H H 1 8.938 . . . . . . . . 73 D H . 51681 1 152 . 1 . 1 73 73 ASP C C 13 175.361 . . . . . . . . 73 D C . 51681 1 153 . 1 . 1 73 73 ASP CA C 13 54.397 . . . . . . . . 73 D CA . 51681 1 154 . 1 . 1 73 73 ASP CB C 13 41.321 . . . . . . . . 73 D CB . 51681 1 155 . 1 . 1 73 73 ASP N N 15 121.379 . . . . . . . . 73 D N . 51681 1 156 . 1 . 1 74 74 ASN H H 1 8.048 . . . . . . . . 74 N H . 51681 1 157 . 1 . 1 74 74 ASN C C 13 170.645 . . . . . . . . 74 N C . 51681 1 158 . 1 . 1 74 74 ASN CA C 13 52.159 . . . . . . . . 74 N CA . 51681 1 159 . 1 . 1 74 74 ASN CB C 13 37.203 . . . . . . . . 74 N CB . 51681 1 160 . 1 . 1 74 74 ASN N N 15 115.210 . . . . . . . . 74 N N . 51681 1 161 . 1 . 1 75 75 PRO C C 13 176.984 . . . . . . . . 75 P C . 51681 1 162 . 1 . 1 75 75 PRO CA C 13 61.581 . . . . . . . . 75 P CA . 51681 1 163 . 1 . 1 75 75 PRO CB C 13 32.821 . . . . . . . . 75 P CB . 51681 1 164 . 1 . 1 76 76 ILE H H 1 7.805 . . . . . . . . 76 I H . 51681 1 165 . 1 . 1 76 76 ILE C C 13 177.644 . . . . . . . . 76 I C . 51681 1 166 . 1 . 1 76 76 ILE CA C 13 62.974 . . . . . . . . 76 I CA . 51681 1 167 . 1 . 1 76 76 ILE CB C 13 38.554 . . . . . . . . 76 I CB . 51681 1 168 . 1 . 1 76 76 ILE N N 15 115.914 . . . . . . . . 76 I N . 51681 1 169 . 1 . 1 77 77 ILE H H 1 9.341 . . . . . . . . 77 I H . 51681 1 170 . 1 . 1 77 77 ILE C C 13 175.356 . . . . . . . . 77 I C . 51681 1 171 . 1 . 1 77 77 ILE CA C 13 60.080 . . . . . . . . 77 I CA . 51681 1 172 . 1 . 1 77 77 ILE CB C 13 38.807 . . . . . . . . 77 I CB . 51681 1 173 . 1 . 1 77 77 ILE N N 15 120.550 . . . . . . . . 77 I N . 51681 1 174 . 1 . 1 78 78 PHE H H 1 7.717 . . . . . . . . 78 F H . 51681 1 175 . 1 . 1 78 78 PHE C C 13 172.085 . . . . . . . . 78 F C . 51681 1 176 . 1 . 1 78 78 PHE CA C 13 58.355 . . . . . . . . 78 F CA . 51681 1 177 . 1 . 1 78 78 PHE CB C 13 41.716 . . . . . . . . 78 F CB . 51681 1 178 . 1 . 1 78 78 PHE N N 15 122.172 . . . . . . . . 78 F N . 51681 1 179 . 1 . 1 79 79 ALA H H 1 7.853 . . . . . . . . 79 A H . 51681 1 180 . 1 . 1 79 79 ALA C C 13 174.249 . . . . . . . . 79 A C . 51681 1 181 . 1 . 1 79 79 ALA CA C 13 49.672 . . . . . . . . 79 A CA . 51681 1 182 . 1 . 1 79 79 ALA CB C 13 22.261 . . . . . . . . 79 A CB . 51681 1 183 . 1 . 1 79 79 ALA N N 15 129.651 . . . . . . . . 79 A N . 51681 1 184 . 1 . 1 80 80 SER H H 1 8.159 . . . . . . . . 80 S H . 51681 1 185 . 1 . 1 80 80 SER C C 13 174.292 . . . . . . . . 80 S C . 51681 1 186 . 1 . 1 80 80 SER CA C 13 56.048 . . . . . . . . 80 S CA . 51681 1 187 . 1 . 1 80 80 SER CB C 13 65.780 . . . . . . . . 80 S CB . 51681 1 188 . 1 . 1 80 80 SER N N 15 118.117 . . . . . . . . 80 S N . 51681 1 189 . 1 . 1 81 81 ASP H H 1 9.663 . . . . . . . . 81 D H . 51681 1 190 . 1 . 1 81 81 ASP C C 13 180.077 . . . . . . . . 81 D C . 51681 1 191 . 1 . 1 81 81 ASP CA C 13 57.638 . . . . . . . . 81 D CA . 51681 1 192 . 1 . 1 81 81 ASP CB C 13 39.434 . . . . . . . . 81 D CB . 51681 1 193 . 1 . 1 81 81 ASP N N 15 122.288 . . . . . . . . 81 D N . 51681 1 194 . 1 . 1 82 82 SER H H 1 8.756 . . . . . . . . 82 S H . 51681 1 195 . 1 . 1 82 82 SER C C 13 180.107 . . . . . . . . 82 S C . 51681 1 196 . 1 . 1 82 82 SER CA C 13 62.303 . . . . . . . . 82 S CA . 51681 1 197 . 1 . 1 82 82 SER CB C 13 61.954 . . . . . . . . 82 S CB . 51681 1 198 . 1 . 1 82 82 SER N N 15 115.049 . . . . . . . . 82 S N . 51681 1 199 . 1 . 1 86 86 LEU C C 13 177.156 . . . . . . . . 86 L C . 51681 1 200 . 1 . 1 86 86 LEU CA C 13 56.868 . . . . . . . . 86 L CA . 51681 1 201 . 1 . 1 86 86 LEU CB C 13 40.460 . . . . . . . . 86 L CB . 51681 1 202 . 1 . 1 87 87 THR H H 1 7.515 . . . . . . . . 87 T H . 51681 1 203 . 1 . 1 87 87 THR C C 13 174.134 . . . . . . . . 87 T C . 51681 1 204 . 1 . 1 87 87 THR CA C 13 63.610 . . . . . . . . 87 T CA . 51681 1 205 . 1 . 1 87 87 THR CB C 13 69.108 . . . . . . . . 87 T CB . 51681 1 206 . 1 . 1 87 87 THR N N 15 132.790 . . . . . . . . 87 T N . 51681 1 207 . 1 . 1 88 88 GLU H H 1 7.817 . . . . . . . . 88 E H . 51681 1 208 . 1 . 1 88 88 GLU C C 13 174.953 . . . . . . . . 88 E C . 51681 1 209 . 1 . 1 88 88 GLU CA C 13 57.055 . . . . . . . . 88 E CA . 51681 1 210 . 1 . 1 88 88 GLU CB C 13 26.506 . . . . . . . . 88 E CB . 51681 1 211 . 1 . 1 88 88 GLU N N 15 112.711 . . . . . . . . 88 E N . 51681 1 212 . 1 . 1 89 89 TYR H H 1 7.123 . . . . . . . . 89 Y H . 51681 1 213 . 1 . 1 89 89 TYR C C 13 175.160 . . . . . . . . 89 Y C . 51681 1 214 . 1 . 1 89 89 TYR CA C 13 58.158 . . . . . . . . 89 Y CA . 51681 1 215 . 1 . 1 89 89 TYR CB C 13 40.499 . . . . . . . . 89 Y CB . 51681 1 216 . 1 . 1 89 89 TYR N N 15 117.226 . . . . . . . . 89 Y N . 51681 1 217 . 1 . 1 90 90 SER H H 1 9.002 . . . . . . . . 90 S H . 51681 1 218 . 1 . 1 90 90 SER C C 13 176.130 . . . . . . . . 90 S C . 51681 1 219 . 1 . 1 90 90 SER CA C 13 56.297 . . . . . . . . 90 S CA . 51681 1 220 . 1 . 1 90 90 SER CB C 13 65.054 . . . . . . . . 90 S CB . 51681 1 221 . 1 . 1 90 90 SER N N 15 114.586 . . . . . . . . 90 S N . 51681 1 222 . 1 . 1 91 91 ARG H H 1 9.012 . . . . . . . . 91 R H . 51681 1 223 . 1 . 1 91 91 ARG C C 13 178.176 . . . . . . . . 91 R C . 51681 1 224 . 1 . 1 91 91 ARG CA C 13 60.555 . . . . . . . . 91 R CA . 51681 1 225 . 1 . 1 91 91 ARG CB C 13 29.123 . . . . . . . . 91 R CB . 51681 1 226 . 1 . 1 91 91 ARG N N 15 122.540 . . . . . . . . 91 R N . 51681 1 227 . 1 . 1 92 92 GLU H H 1 8.966 . . . . . . . . 92 E H . 51681 1 228 . 1 . 1 92 92 GLU C C 13 178.251 . . . . . . . . 92 E C . 51681 1 229 . 1 . 1 92 92 GLU CA C 13 58.754 . . . . . . . . 92 E CA . 51681 1 230 . 1 . 1 92 92 GLU CB C 13 27.541 . . . . . . . . 92 E CB . 51681 1 231 . 1 . 1 92 92 GLU N N 15 115.380 . . . . . . . . 92 E N . 51681 1 232 . 1 . 1 93 93 GLU H H 1 7.455 . . . . . . . . 93 E H . 51681 1 233 . 1 . 1 93 93 GLU C C 13 177.206 . . . . . . . . 93 E C . 51681 1 234 . 1 . 1 93 93 GLU CA C 13 57.102 . . . . . . . . 93 E CA . 51681 1 235 . 1 . 1 93 93 GLU CB C 13 30.469 . . . . . . . . 93 E CB . 51681 1 236 . 1 . 1 93 93 GLU N N 15 115.702 . . . . . . . . 93 E N . 51681 1 237 . 1 . 1 94 94 ILE H H 1 7.057 . . . . . . . . 94 I H . 51681 1 238 . 1 . 1 94 94 ILE C C 13 175.155 . . . . . . . . 94 I C . 51681 1 239 . 1 . 1 94 94 ILE CA C 13 60.310 . . . . . . . . 94 I CA . 51681 1 240 . 1 . 1 94 94 ILE CB C 13 38.521 . . . . . . . . 94 I CB . 51681 1 241 . 1 . 1 94 94 ILE N N 15 109.428 . . . . . . . . 94 I N . 51681 1 242 . 1 . 1 95 95 LEU H H 1 7.606 . . . . . . . . 95 L H . 51681 1 243 . 1 . 1 95 95 LEU C C 13 179.026 . . . . . . . . 95 L C . 51681 1 244 . 1 . 1 95 95 LEU CA C 13 56.323 . . . . . . . . 95 L CA . 51681 1 245 . 1 . 1 95 95 LEU CB C 13 39.721 . . . . . . . . 95 L CB . 51681 1 246 . 1 . 1 95 95 LEU N N 15 121.225 . . . . . . . . 95 L N . 51681 1 247 . 1 . 1 96 96 GLY H H 1 9.184 . . . . . . . . 96 G H . 51681 1 248 . 1 . 1 96 96 GLY C C 13 173.762 . . . . . . . . 96 G C . 51681 1 249 . 1 . 1 96 96 GLY CA C 13 45.161 . . . . . . . . 96 G CA . 51681 1 250 . 1 . 1 96 96 GLY N N 15 109.062 . . . . . . . . 96 G N . 51681 1 251 . 1 . 1 97 97 ARG H H 1 7.868 . . . . . . . . 97 R H . 51681 1 252 . 1 . 1 97 97 ARG C C 13 175.340 . . . . . . . . 97 R C . 51681 1 253 . 1 . 1 97 97 ARG CA C 13 53.933 . . . . . . . . 97 R CA . 51681 1 254 . 1 . 1 97 97 ARG CB C 13 31.796 . . . . . . . . 97 R CB . 51681 1 255 . 1 . 1 97 97 ARG N N 15 118.824 . . . . . . . . 97 R N . 51681 1 256 . 1 . 1 98 98 ASN H H 1 8.674 . . . . . . . . 98 N H . 51681 1 257 . 1 . 1 98 98 ASN C C 13 176.131 . . . . . . . . 98 N C . 51681 1 258 . 1 . 1 98 98 ASN CA C 13 53.611 . . . . . . . . 98 N CA . 51681 1 259 . 1 . 1 98 98 ASN CB C 13 40.427 . . . . . . . . 98 N CB . 51681 1 260 . 1 . 1 98 98 ASN N N 15 120.618 . . . . . . . . 98 N N . 51681 1 261 . 1 . 1 99 99 CYS H H 1 7.933 . . . . . . . . 99 C H . 51681 1 262 . 1 . 1 99 99 CYS C C 13 173.718 . . . . . . . . 99 C C . 51681 1 263 . 1 . 1 99 99 CYS CA C 13 60.874 . . . . . . . . 99 C CA . 51681 1 264 . 1 . 1 99 99 CYS CB C 13 25.299 . . . . . . . . 99 C CB . 51681 1 265 . 1 . 1 99 99 CYS N N 15 121.510 . . . . . . . . 99 C N . 51681 1 266 . 1 . 1 100 100 ARG H H 1 8.612 . . . . . . . . 100 R H . 51681 1 267 . 1 . 1 100 100 ARG C C 13 176.726 . . . . . . . . 100 R C . 51681 1 268 . 1 . 1 100 100 ARG CA C 13 57.822 . . . . . . . . 100 R CA . 51681 1 269 . 1 . 1 100 100 ARG CB C 13 28.515 . . . . . . . . 100 R CB . 51681 1 270 . 1 . 1 100 100 ARG N N 15 117.754 . . . . . . . . 100 R N . 51681 1 271 . 1 . 1 101 101 PHE H H 1 6.677 . . . . . . . . 101 F H . 51681 1 272 . 1 . 1 101 101 PHE C C 13 176.062 . . . . . . . . 101 F C . 51681 1 273 . 1 . 1 101 101 PHE CA C 13 58.074 . . . . . . . . 101 F CA . 51681 1 274 . 1 . 1 101 101 PHE CB C 13 36.868 . . . . . . . . 101 F CB . 51681 1 275 . 1 . 1 101 101 PHE N N 15 118.266 . . . . . . . . 101 F N . 51681 1 276 . 1 . 1 102 102 LEU H H 1 6.836 . . . . . . . . 102 L H . 51681 1 277 . 1 . 1 102 102 LEU C C 13 176.468 . . . . . . . . 102 L C . 51681 1 278 . 1 . 1 102 102 LEU CA C 13 55.119 . . . . . . . . 102 L CA . 51681 1 279 . 1 . 1 102 102 LEU CB C 13 42.134 . . . . . . . . 102 L CB . 51681 1 280 . 1 . 1 102 102 LEU N N 15 121.554 . . . . . . . . 102 L N . 51681 1 281 . 1 . 1 103 103 GLN H H 1 7.460 . . . . . . . . 103 Q H . 51681 1 282 . 1 . 1 103 103 GLN C C 13 175.283 . . . . . . . . 103 Q C . 51681 1 283 . 1 . 1 103 103 GLN CA C 13 54.871 . . . . . . . . 103 Q CA . 51681 1 284 . 1 . 1 103 103 GLN CB C 13 26.824 . . . . . . . . 103 Q CB . 51681 1 285 . 1 . 1 103 103 GLN N N 15 117.047 . . . . . . . . 103 Q N . 51681 1 286 . 1 . 1 104 104 GLY H H 1 8.452 . . . . . . . . 104 G H . 51681 1 287 . 1 . 1 104 104 GLY C C 13 173.451 . . . . . . . . 104 G C . 51681 1 288 . 1 . 1 104 104 GLY CA C 13 45.552 . . . . . . . . 104 G CA . 51681 1 289 . 1 . 1 104 104 GLY N N 15 107.277 . . . . . . . . 104 G N . 51681 1 290 . 1 . 1 105 105 PRO C C 13 178.342 . . . . . . . . 105 P C . 51681 1 291 . 1 . 1 105 105 PRO CA C 13 65.842 . . . . . . . . 105 P CA . 51681 1 292 . 1 . 1 105 105 PRO CB C 13 31.703 . . . . . . . . 105 P CB . 51681 1 293 . 1 . 1 106 106 GLU H H 1 8.243 . . . . . . . . 106 E H . 51681 1 294 . 1 . 1 106 106 GLU C C 13 175.981 . . . . . . . . 106 E C . 51681 1 295 . 1 . 1 106 106 GLU CA C 13 55.703 . . . . . . . . 106 E CA . 51681 1 296 . 1 . 1 106 106 GLU CB C 13 29.179 . . . . . . . . 106 E CB . 51681 1 297 . 1 . 1 106 106 GLU N N 15 112.061 . . . . . . . . 106 E N . 51681 1 298 . 1 . 1 107 107 THR H H 1 8.031 . . . . . . . . 107 T H . 51681 1 299 . 1 . 1 107 107 THR C C 13 174.110 . . . . . . . . 107 T C . 51681 1 300 . 1 . 1 107 107 THR CA C 13 64.737 . . . . . . . . 107 T CA . 51681 1 301 . 1 . 1 107 107 THR CB C 13 68.316 . . . . . . . . 107 T CB . 51681 1 302 . 1 . 1 107 107 THR N N 15 118.104 . . . . . . . . 107 T N . 51681 1 303 . 1 . 1 108 108 ASP H H 1 8.881 . . . . . . . . 108 D H . 51681 1 304 . 1 . 1 108 108 ASP C C 13 177.047 . . . . . . . . 108 D C . 51681 1 305 . 1 . 1 108 108 ASP CA C 13 54.434 . . . . . . . . 108 D CA . 51681 1 306 . 1 . 1 108 108 ASP CB C 13 41.388 . . . . . . . . 108 D CB . 51681 1 307 . 1 . 1 108 108 ASP N N 15 129.162 . . . . . . . . 108 D N . 51681 1 308 . 1 . 1 109 109 ARG H H 1 9.114 . . . . . . . . 109 R H . 51681 1 309 . 1 . 1 109 109 ARG C C 13 179.417 . . . . . . . . 109 R C . 51681 1 310 . 1 . 1 109 109 ARG CA C 13 57.128 . . . . . . . . 109 R CA . 51681 1 311 . 1 . 1 109 109 ARG CB C 13 27.119 . . . . . . . . 109 R CB . 51681 1 312 . 1 . 1 109 109 ARG N N 15 128.087 . . . . . . . . 109 R N . 51681 1 313 . 1 . 1 110 110 ALA H H 1 8.750 . . . . . . . . 110 A H . 51681 1 314 . 1 . 1 110 110 ALA C C 13 181.073 . . . . . . . . 110 A C . 51681 1 315 . 1 . 1 110 110 ALA CA C 13 54.473 . . . . . . . . 110 A CA . 51681 1 316 . 1 . 1 110 110 ALA CB C 13 16.772 . . . . . . . . 110 A CB . 51681 1 317 . 1 . 1 110 110 ALA N N 15 123.530 . . . . . . . . 110 A N . 51681 1 318 . 1 . 1 111 111 THR H H 1 7.782 . . . . . . . . 111 T H . 51681 1 319 . 1 . 1 111 111 THR CA C 13 66.294 . . . . . . . . 111 T CA . 51681 1 320 . 1 . 1 111 111 THR CB C 13 67.132 . . . . . . . . 111 T CB . 51681 1 321 . 1 . 1 111 111 THR N N 15 117.682 . . . . . . . . 111 T N . 51681 1 322 . 1 . 1 112 112 VAL H H 1 7.453 . . . . . . . . 112 V H . 51681 1 323 . 1 . 1 112 112 VAL C C 13 177.914 . . . . . . . . 112 V C . 51681 1 324 . 1 . 1 112 112 VAL CA C 13 67.128 . . . . . . . . 112 V CA . 51681 1 325 . 1 . 1 112 112 VAL CB C 13 30.543 . . . . . . . . 112 V CB . 51681 1 326 . 1 . 1 112 112 VAL N N 15 121.502 . . . . . . . . 112 V N . 51681 1 327 . 1 . 1 113 113 ARG H H 1 7.823 . . . . . . . . 113 R H . 51681 1 328 . 1 . 1 113 113 ARG C C 13 177.642 . . . . . . . . 113 R C . 51681 1 329 . 1 . 1 113 113 ARG CA C 13 57.854 . . . . . . . . 113 R CA . 51681 1 330 . 1 . 1 113 113 ARG CB C 13 28.150 . . . . . . . . 113 R CB . 51681 1 331 . 1 . 1 113 113 ARG N N 15 119.597 . . . . . . . . 113 R N . 51681 1 332 . 1 . 1 114 114 LYS H H 1 7.393 . . . . . . . . 114 K H . 51681 1 333 . 1 . 1 114 114 LYS C C 13 180.097 . . . . . . . . 114 K C . 51681 1 334 . 1 . 1 114 114 LYS CA C 13 59.088 . . . . . . . . 114 K CA . 51681 1 335 . 1 . 1 114 114 LYS CB C 13 31.467 . . . . . . . . 114 K CB . 51681 1 336 . 1 . 1 114 114 LYS N N 15 118.115 . . . . . . . . 114 K N . 51681 1 337 . 1 . 1 115 115 ILE H H 1 7.562 . . . . . . . . 115 I H . 51681 1 338 . 1 . 1 115 115 ILE C C 13 176.550 . . . . . . . . 115 I C . 51681 1 339 . 1 . 1 115 115 ILE CA C 13 65.237 . . . . . . . . 115 I CA . 51681 1 340 . 1 . 1 115 115 ILE CB C 13 37.078 . . . . . . . . 115 I CB . 51681 1 341 . 1 . 1 115 115 ILE N N 15 119.265 . . . . . . . . 115 I N . 51681 1 342 . 1 . 1 116 116 ARG H H 1 7.966 . . . . . . . . 116 R H . 51681 1 343 . 1 . 1 116 116 ARG C C 13 177.853 . . . . . . . . 116 R C . 51681 1 344 . 1 . 1 116 116 ARG CA C 13 58.965 . . . . . . . . 116 R CA . 51681 1 345 . 1 . 1 116 116 ARG CB C 13 29.907 . . . . . . . . 116 R CB . 51681 1 346 . 1 . 1 116 116 ARG N N 15 120.357 . . . . . . . . 116 R N . 51681 1 347 . 1 . 1 117 117 ASP H H 1 8.596 . . . . . . . . 117 D H . 51681 1 348 . 1 . 1 117 117 ASP C C 13 177.998 . . . . . . . . 117 D C . 51681 1 349 . 1 . 1 117 117 ASP CA C 13 56.677 . . . . . . . . 117 D CA . 51681 1 350 . 1 . 1 117 117 ASP CB C 13 39.682 . . . . . . . . 117 D CB . 51681 1 351 . 1 . 1 117 117 ASP N N 15 117.201 . . . . . . . . 117 D N . 51681 1 352 . 1 . 1 118 118 ALA H H 1 7.429 . . . . . . . . 118 A H . 51681 1 353 . 1 . 1 118 118 ALA C C 13 179.620 . . . . . . . . 118 A C . 51681 1 354 . 1 . 1 118 118 ALA CA C 13 54.313 . . . . . . . . 118 A CA . 51681 1 355 . 1 . 1 118 118 ALA CB C 13 17.072 . . . . . . . . 118 A CB . 51681 1 356 . 1 . 1 118 118 ALA N N 15 123.025 . . . . . . . . 118 A N . 51681 1 357 . 1 . 1 119 119 ILE H H 1 7.929 . . . . . . . . 119 I H . 51681 1 358 . 1 . 1 119 119 ILE C C 13 180.651 . . . . . . . . 119 I C . 51681 1 359 . 1 . 1 119 119 ILE CA C 13 64.410 . . . . . . . . 119 I CA . 51681 1 360 . 1 . 1 119 119 ILE CB C 13 37.013 . . . . . . . . 119 I CB . 51681 1 361 . 1 . 1 119 119 ILE N N 15 118.731 . . . . . . . . 119 I N . 51681 1 362 . 1 . 1 120 120 ASP H H 1 8.528 . . . . . . . . 120 D H . 51681 1 363 . 1 . 1 120 120 ASP C C 13 178.150 . . . . . . . . 120 D C . 51681 1 364 . 1 . 1 120 120 ASP CA C 13 57.037 . . . . . . . . 120 D CA . 51681 1 365 . 1 . 1 120 120 ASP CB C 13 39.232 . . . . . . . . 120 D CB . 51681 1 366 . 1 . 1 120 120 ASP N N 15 121.625 . . . . . . . . 120 D N . 51681 1 367 . 1 . 1 121 121 ASN H H 1 8.079 . . . . . . . . 121 N H . 51681 1 368 . 1 . 1 121 121 ASN C C 13 173.333 . . . . . . . . 121 N C . 51681 1 369 . 1 . 1 121 121 ASN CA C 13 53.061 . . . . . . . . 121 N CA . 51681 1 370 . 1 . 1 121 121 ASN CB C 13 38.644 . . . . . . . . 121 N CB . 51681 1 371 . 1 . 1 121 121 ASN N N 15 115.575 . . . . . . . . 121 N N . 51681 1 372 . 1 . 1 122 122 GLN H H 1 8.199 . . . . . . . . 122 Q H . 51681 1 373 . 1 . 1 122 122 GLN C C 13 173.586 . . . . . . . . 122 Q C . 51681 1 374 . 1 . 1 122 122 GLN CA C 13 56.470 . . . . . . . . 122 Q CA . 51681 1 375 . 1 . 1 122 122 GLN CB C 13 25.406 . . . . . . . . 122 Q CB . 51681 1 376 . 1 . 1 122 122 GLN N N 15 118.226 . . . . . . . . 122 Q N . 51681 1 377 . 1 . 1 123 123 THR H H 1 8.724 . . . . . . . . 123 T H . 51681 1 378 . 1 . 1 123 123 THR C C 13 171.385 . . . . . . . . 123 T C . 51681 1 379 . 1 . 1 123 123 THR CA C 13 58.958 . . . . . . . . 123 T CA . 51681 1 380 . 1 . 1 123 123 THR CB C 13 70.999 . . . . . . . . 123 T CB . 51681 1 381 . 1 . 1 123 123 THR N N 15 112.814 . . . . . . . . 123 T N . 51681 1 382 . 1 . 1 124 124 GLU H H 1 7.765 . . . . . . . . 124 E H . 51681 1 383 . 1 . 1 124 124 GLU C C 13 176.790 . . . . . . . . 124 E C . 51681 1 384 . 1 . 1 124 124 GLU CA C 13 54.179 . . . . . . . . 124 E CA . 51681 1 385 . 1 . 1 124 124 GLU CB C 13 31.422 . . . . . . . . 124 E CB . 51681 1 386 . 1 . 1 124 124 GLU N N 15 114.776 . . . . . . . . 124 E N . 51681 1 387 . 1 . 1 125 125 VAL H H 1 7.996 . . . . . . . . 125 V H . 51681 1 388 . 1 . 1 125 125 VAL C C 13 170.696 . . . . . . . . 125 V C . 51681 1 389 . 1 . 1 125 125 VAL CA C 13 61.316 . . . . . . . . 125 V CA . 51681 1 390 . 1 . 1 125 125 VAL CB C 13 33.374 . . . . . . . . 125 V CB . 51681 1 391 . 1 . 1 125 125 VAL N N 15 119.239 . . . . . . . . 125 V N . 51681 1 392 . 1 . 1 126 126 THR H H 1 7.852 . . . . . . . . 126 T H . 51681 1 393 . 1 . 1 126 126 THR C C 13 175.206 . . . . . . . . 126 T C . 51681 1 394 . 1 . 1 126 126 THR CA C 13 61.096 . . . . . . . . 126 T CA . 51681 1 395 . 1 . 1 126 126 THR CB C 13 69.717 . . . . . . . . 126 T CB . 51681 1 396 . 1 . 1 126 126 THR N N 15 122.539 . . . . . . . . 126 T N . 51681 1 397 . 1 . 1 127 127 VAL H H 1 9.320 . . . . . . . . 127 V H . 51681 1 398 . 1 . 1 127 127 VAL C C 13 173.088 . . . . . . . . 127 V C . 51681 1 399 . 1 . 1 127 127 VAL CA C 13 58.539 . . . . . . . . 127 V CA . 51681 1 400 . 1 . 1 127 127 VAL CB C 13 36.217 . . . . . . . . 127 V CB . 51681 1 401 . 1 . 1 127 127 VAL N N 15 118.797 . . . . . . . . 127 V N . 51681 1 402 . 1 . 1 128 128 GLN H H 1 8.473 . . . . . . . . 128 Q H . 51681 1 403 . 1 . 1 128 128 GLN C C 13 175.693 . . . . . . . . 128 Q C . 51681 1 404 . 1 . 1 128 128 GLN CA C 13 54.054 . . . . . . . . 128 Q CA . 51681 1 405 . 1 . 1 128 128 GLN CB C 13 31.681 . . . . . . . . 128 Q CB . 51681 1 406 . 1 . 1 128 128 GLN N N 15 116.988 . . . . . . . . 128 Q N . 51681 1 407 . 1 . 1 129 129 LEU H H 1 9.374 . . . . . . . . 129 L H . 51681 1 408 . 1 . 1 129 129 LEU C C 13 173.100 . . . . . . . . 129 L C . 51681 1 409 . 1 . 1 129 129 LEU CA C 13 54.819 . . . . . . . . 129 L CA . 51681 1 410 . 1 . 1 129 129 LEU CB C 13 43.520 . . . . . . . . 129 L CB . 51681 1 411 . 1 . 1 129 129 LEU N N 15 123.810 . . . . . . . . 129 L N . 51681 1 412 . 1 . 1 130 130 ILE H H 1 8.014 . . . . . . . . 130 I H . 51681 1 413 . 1 . 1 130 130 ILE C C 13 176.140 . . . . . . . . 130 I C . 51681 1 414 . 1 . 1 130 130 ILE CA C 13 60.657 . . . . . . . . 130 I CA . 51681 1 415 . 1 . 1 130 130 ILE CB C 13 36.604 . . . . . . . . 130 I CB . 51681 1 416 . 1 . 1 130 130 ILE N N 15 121.627 . . . . . . . . 130 I N . 51681 1 417 . 1 . 1 132 132 TYR C C 13 177.445 . . . . . . . . 132 Y C . 51681 1 418 . 1 . 1 132 132 TYR CA C 13 56.296 . . . . . . . . 132 Y CA . 51681 1 419 . 1 . 1 132 132 TYR CB C 13 41.693 . . . . . . . . 132 Y CB . 51681 1 420 . 1 . 1 133 133 THR H H 1 9.202 . . . . . . . . 133 T H . 51681 1 421 . 1 . 1 133 133 THR C C 13 176.692 . . . . . . . . 133 T C . 51681 1 422 . 1 . 1 133 133 THR CA C 13 59.799 . . . . . . . . 133 T CA . 51681 1 423 . 1 . 1 133 133 THR CB C 13 70.911 . . . . . . . . 133 T CB . 51681 1 424 . 1 . 1 133 133 THR N N 15 112.415 . . . . . . . . 133 T N . 51681 1 425 . 1 . 1 134 134 LYS H H 1 8.774 . . . . . . . . 134 K H . 51681 1 426 . 1 . 1 134 134 LYS C C 13 177.590 . . . . . . . . 134 K C . 51681 1 427 . 1 . 1 134 134 LYS CA C 13 59.680 . . . . . . . . 134 K CA . 51681 1 428 . 1 . 1 134 134 LYS CB C 13 31.792 . . . . . . . . 134 K CB . 51681 1 429 . 1 . 1 134 134 LYS N N 15 121.716 . . . . . . . . 134 K N . 51681 1 430 . 1 . 1 135 135 SER H H 1 7.470 . . . . . . . . 135 S H . 51681 1 431 . 1 . 1 135 135 SER C C 13 175.159 . . . . . . . . 135 S C . 51681 1 432 . 1 . 1 135 135 SER CA C 13 58.368 . . . . . . . . 135 S CA . 51681 1 433 . 1 . 1 135 135 SER CB C 13 62.567 . . . . . . . . 135 S CB . 51681 1 434 . 1 . 1 135 135 SER N N 15 107.954 . . . . . . . . 135 S N . 51681 1 435 . 1 . 1 136 136 GLY H H 1 8.196 . . . . . . . . 136 G H . 51681 1 436 . 1 . 1 136 136 GLY C C 13 174.297 . . . . . . . . 136 G C . 51681 1 437 . 1 . 1 136 136 GLY CA C 13 44.758 . . . . . . . . 136 G CA . 51681 1 438 . 1 . 1 136 136 GLY N N 15 111.008 . . . . . . . . 136 G N . 51681 1 439 . 1 . 1 137 137 LYS H H 1 7.511 . . . . . . . . 137 K H . 51681 1 440 . 1 . 1 137 137 LYS C C 13 175.932 . . . . . . . . 137 K C . 51681 1 441 . 1 . 1 137 137 LYS CA C 13 56.109 . . . . . . . . 137 K CA . 51681 1 442 . 1 . 1 137 137 LYS CB C 13 30.970 . . . . . . . . 137 K CB . 51681 1 443 . 1 . 1 137 137 LYS N N 15 121.651 . . . . . . . . 137 K N . 51681 1 444 . 1 . 1 138 138 LYS H H 1 8.298 . . . . . . . . 138 K H . 51681 1 445 . 1 . 1 138 138 LYS C C 13 176.639 . . . . . . . . 138 K C . 51681 1 446 . 1 . 1 138 138 LYS CA C 13 54.591 . . . . . . . . 138 K CA . 51681 1 447 . 1 . 1 138 138 LYS CB C 13 33.050 . . . . . . . . 138 K CB . 51681 1 448 . 1 . 1 138 138 LYS N N 15 124.747 . . . . . . . . 138 K N . 51681 1 449 . 1 . 1 139 139 PHE H H 1 8.694 . . . . . . . . 139 F H . 51681 1 450 . 1 . 1 139 139 PHE C C 13 173.485 . . . . . . . . 139 F C . 51681 1 451 . 1 . 1 139 139 PHE CA C 13 55.622 . . . . . . . . 139 F CA . 51681 1 452 . 1 . 1 139 139 PHE CB C 13 40.371 . . . . . . . . 139 F CB . 51681 1 453 . 1 . 1 139 139 PHE N N 15 119.405 . . . . . . . . 139 F N . 51681 1 454 . 1 . 1 140 140 TRP H H 1 8.372 . . . . . . . . 140 W H . 51681 1 455 . 1 . 1 140 140 TRP C C 13 174.583 . . . . . . . . 140 W C . 51681 1 456 . 1 . 1 140 140 TRP CA C 13 58.559 . . . . . . . . 140 W CA . 51681 1 457 . 1 . 1 140 140 TRP CB C 13 29.061 . . . . . . . . 140 W CB . 51681 1 458 . 1 . 1 140 140 TRP N N 15 121.106 . . . . . . . . 140 W N . 51681 1 459 . 1 . 1 141 141 ASN H H 1 8.879 . . . . . . . . 141 N H . 51681 1 460 . 1 . 1 141 141 ASN C C 13 175.040 . . . . . . . . 141 N C . 51681 1 461 . 1 . 1 141 141 ASN CA C 13 50.845 . . . . . . . . 141 N CA . 51681 1 462 . 1 . 1 141 141 ASN CB C 13 39.448 . . . . . . . . 141 N CB . 51681 1 463 . 1 . 1 141 141 ASN N N 15 122.366 . . . . . . . . 141 N N . 51681 1 464 . 1 . 1 142 142 LEU H H 1 8.761 . . . . . . . . 142 L H . 51681 1 465 . 1 . 1 142 142 LEU C C 13 171.492 . . . . . . . . 142 L C . 51681 1 466 . 1 . 1 142 142 LEU CA C 13 55.363 . . . . . . . . 142 L CA . 51681 1 467 . 1 . 1 142 142 LEU CB C 13 40.331 . . . . . . . . 142 L CB . 51681 1 468 . 1 . 1 142 142 LEU N N 15 129.384 . . . . . . . . 142 L N . 51681 1 469 . 1 . 1 143 143 PHE H H 1 9.016 . . . . . . . . 143 F H . 51681 1 470 . 1 . 1 143 143 PHE C C 13 172.977 . . . . . . . . 143 F C . 51681 1 471 . 1 . 1 143 143 PHE CA C 13 54.870 . . . . . . . . 143 F CA . 51681 1 472 . 1 . 1 143 143 PHE CB C 13 41.479 . . . . . . . . 143 F CB . 51681 1 473 . 1 . 1 143 143 PHE N N 15 127.774 . . . . . . . . 143 F N . 51681 1 474 . 1 . 1 144 144 HIS H H 1 8.349 . . . . . . . . 144 H H . 51681 1 475 . 1 . 1 144 144 HIS C C 13 170.835 . . . . . . . . 144 H C . 51681 1 476 . 1 . 1 144 144 HIS CA C 13 54.637 . . . . . . . . 144 H CA . 51681 1 477 . 1 . 1 144 144 HIS CB C 13 34.097 . . . . . . . . 144 H CB . 51681 1 478 . 1 . 1 144 144 HIS N N 15 124.784 . . . . . . . . 144 H N . 51681 1 479 . 1 . 1 145 145 LEU H H 1 7.795 . . . . . . . . 145 L H . 51681 1 480 . 1 . 1 145 145 LEU C C 13 175.036 . . . . . . . . 145 L C . 51681 1 481 . 1 . 1 145 145 LEU CA C 13 51.068 . . . . . . . . 145 L CA . 51681 1 482 . 1 . 1 145 145 LEU CB C 13 44.995 . . . . . . . . 145 L CB . 51681 1 483 . 1 . 1 145 145 LEU N N 15 127.114 . . . . . . . . 145 L N . 51681 1 484 . 1 . 1 146 146 GLN H H 1 8.879 . . . . . . . . 146 Q H . 51681 1 485 . 1 . 1 146 146 GLN C C 13 172.891 . . . . . . . . 146 Q C . 51681 1 486 . 1 . 1 146 146 GLN CA C 13 52.639 . . . . . . . . 146 Q CA . 51681 1 487 . 1 . 1 146 146 GLN CB C 13 31.721 . . . . . . . . 146 Q CB . 51681 1 488 . 1 . 1 146 146 GLN N N 15 118.198 . . . . . . . . 146 Q N . 51681 1 489 . 1 . 1 147 147 PRO C C 13 175.648 . . . . . . . . 147 P C . 51681 1 490 . 1 . 1 147 147 PRO CA C 13 61.632 . . . . . . . . 147 P CA . 51681 1 491 . 1 . 1 147 147 PRO CB C 13 31.935 . . . . . . . . 147 P CB . 51681 1 492 . 1 . 1 148 148 MET H H 1 8.975 . . . . . . . . 148 M H . 51681 1 493 . 1 . 1 148 148 MET C C 13 175.104 . . . . . . . . 148 M C . 51681 1 494 . 1 . 1 148 148 MET CA C 13 54.828 . . . . . . . . 148 M CA . 51681 1 495 . 1 . 1 148 148 MET CB C 13 34.486 . . . . . . . . 148 M CB . 51681 1 496 . 1 . 1 148 148 MET N N 15 123.770 . . . . . . . . 148 M N . 51681 1 497 . 1 . 1 149 149 ARG H H 1 9.189 . . . . . . . . 149 R H . 51681 1 498 . 1 . 1 149 149 ARG C C 13 176.307 . . . . . . . . 149 R C . 51681 1 499 . 1 . 1 149 149 ARG CA C 13 54.455 . . . . . . . . 149 R CA . 51681 1 500 . 1 . 1 149 149 ARG CB C 13 31.925 . . . . . . . . 149 R CB . 51681 1 501 . 1 . 1 149 149 ARG N N 15 126.310 . . . . . . . . 149 R N . 51681 1 502 . 1 . 1 150 150 ASP H H 1 8.613 . . . . . . . . 150 D H . 51681 1 503 . 1 . 1 150 150 ASP C C 13 178.514 . . . . . . . . 150 D C . 51681 1 504 . 1 . 1 150 150 ASP CA C 13 51.598 . . . . . . . . 150 D CA . 51681 1 505 . 1 . 1 150 150 ASP CB C 13 40.904 . . . . . . . . 150 D CB . 51681 1 506 . 1 . 1 150 150 ASP N N 15 120.483 . . . . . . . . 150 D N . 51681 1 507 . 1 . 1 151 151 GLN H H 1 8.508 . . . . . . . . 151 Q H . 51681 1 508 . 1 . 1 151 151 GLN C C 13 177.135 . . . . . . . . 151 Q C . 51681 1 509 . 1 . 1 151 151 GLN CA C 13 57.858 . . . . . . . . 151 Q CA . 51681 1 510 . 1 . 1 151 151 GLN CB C 13 27.462 . . . . . . . . 151 Q CB . 51681 1 511 . 1 . 1 151 151 GLN N N 15 116.523 . . . . . . . . 151 Q N . 51681 1 512 . 1 . 1 152 152 LYS H H 1 7.850 . . . . . . . . 152 K H . 51681 1 513 . 1 . 1 152 152 LYS C C 13 176.756 . . . . . . . . 152 K C . 51681 1 514 . 1 . 1 152 152 LYS CA C 13 55.310 . . . . . . . . 152 K CA . 51681 1 515 . 1 . 1 152 152 LYS CB C 13 31.290 . . . . . . . . 152 K CB . 51681 1 516 . 1 . 1 152 152 LYS N N 15 117.405 . . . . . . . . 152 K N . 51681 1 517 . 1 . 1 153 153 GLY H H 1 7.953 . . . . . . . . 153 G H . 51681 1 518 . 1 . 1 153 153 GLY C C 13 174.015 . . . . . . . . 153 G C . 51681 1 519 . 1 . 1 153 153 GLY CA C 13 44.635 . . . . . . . . 153 G CA . 51681 1 520 . 1 . 1 153 153 GLY N N 15 107.746 . . . . . . . . 153 G N . 51681 1 521 . 1 . 1 154 154 ASP H H 1 8.390 . . . . . . . . 154 D H . 51681 1 522 . 1 . 1 154 154 ASP C C 13 176.222 . . . . . . . . 154 D C . 51681 1 523 . 1 . 1 154 154 ASP CA C 13 53.054 . . . . . . . . 154 D CA . 51681 1 524 . 1 . 1 154 154 ASP CB C 13 40.551 . . . . . . . . 154 D CB . 51681 1 525 . 1 . 1 154 154 ASP N N 15 123.528 . . . . . . . . 154 D N . 51681 1 526 . 1 . 1 155 155 VAL H H 1 8.739 . . . . . . . . 155 V H . 51681 1 527 . 1 . 1 155 155 VAL C C 13 174.994 . . . . . . . . 155 V C . 51681 1 528 . 1 . 1 155 155 VAL CA C 13 64.563 . . . . . . . . 155 V CA . 51681 1 529 . 1 . 1 155 155 VAL CB C 13 30.286 . . . . . . . . 155 V CB . 51681 1 530 . 1 . 1 155 155 VAL N N 15 121.310 . . . . . . . . 155 V N . 51681 1 531 . 1 . 1 156 156 GLN H H 1 8.887 . . . . . . . . 156 Q H . 51681 1 532 . 1 . 1 156 156 GLN C C 13 172.507 . . . . . . . . 156 Q C . 51681 1 533 . 1 . 1 156 156 GLN CA C 13 56.058 . . . . . . . . 156 Q CA . 51681 1 534 . 1 . 1 156 156 GLN CB C 13 30.285 . . . . . . . . 156 Q CB . 51681 1 535 . 1 . 1 156 156 GLN N N 15 128.601 . . . . . . . . 156 Q N . 51681 1 536 . 1 . 1 157 157 TYR H H 1 7.240 . . . . . . . . 157 Y H . 51681 1 537 . 1 . 1 157 157 TYR C C 13 175.279 . . . . . . . . 157 Y C . 51681 1 538 . 1 . 1 157 157 TYR CA C 13 54.201 . . . . . . . . 157 Y CA . 51681 1 539 . 1 . 1 157 157 TYR CB C 13 43.433 . . . . . . . . 157 Y CB . 51681 1 540 . 1 . 1 157 157 TYR N N 15 109.038 . . . . . . . . 157 Y N . 51681 1 541 . 1 . 1 158 158 PHE H H 1 8.724 . . . . . . . . 158 F H . 51681 1 542 . 1 . 1 158 158 PHE C C 13 173.769 . . . . . . . . 158 F C . 51681 1 543 . 1 . 1 158 158 PHE CA C 13 58.607 . . . . . . . . 158 F CA . 51681 1 544 . 1 . 1 158 158 PHE CB C 13 42.508 . . . . . . . . 158 F CB . 51681 1 545 . 1 . 1 158 158 PHE N N 15 114.824 . . . . . . . . 158 F N . 51681 1 546 . 1 . 1 159 159 ILE H H 1 8.820 . . . . . . . . 159 I H . 51681 1 547 . 1 . 1 159 159 ILE C C 13 175.072 . . . . . . . . 159 I C . 51681 1 548 . 1 . 1 159 159 ILE CA C 13 60.133 . . . . . . . . 159 I CA . 51681 1 549 . 1 . 1 159 159 ILE CB C 13 40.089 . . . . . . . . 159 I CB . 51681 1 550 . 1 . 1 159 159 ILE N N 15 120.460 . . . . . . . . 159 I N . 51681 1 551 . 1 . 1 160 160 GLY H H 1 9.243 . . . . . . . . 160 G H . 51681 1 552 . 1 . 1 160 160 GLY C C 13 170.756 . . . . . . . . 160 G C . 51681 1 553 . 1 . 1 160 160 GLY CA C 13 45.009 . . . . . . . . 160 G CA . 51681 1 554 . 1 . 1 160 160 GLY N N 15 114.891 . . . . . . . . 160 G N . 51681 1 555 . 1 . 1 161 161 VAL H H 1 9.266 . . . . . . . . 161 V H . 51681 1 556 . 1 . 1 161 161 VAL C C 13 174.250 . . . . . . . . 161 V C . 51681 1 557 . 1 . 1 161 161 VAL CA C 13 60.680 . . . . . . . . 161 V CA . 51681 1 558 . 1 . 1 161 161 VAL CB C 13 34.478 . . . . . . . . 161 V CB . 51681 1 559 . 1 . 1 161 161 VAL N N 15 125.662 . . . . . . . . 161 V N . 51681 1 560 . 1 . 1 162 162 GLN H H 1 7.741 . . . . . . . . 162 Q H . 51681 1 561 . 1 . 1 162 162 GLN C C 13 176.099 . . . . . . . . 162 Q C . 51681 1 562 . 1 . 1 162 162 GLN CA C 13 56.107 . . . . . . . . 162 Q CA . 51681 1 563 . 1 . 1 162 162 GLN CB C 13 27.216 . . . . . . . . 162 Q CB . 51681 1 564 . 1 . 1 162 162 GLN N N 15 123.486 . . . . . . . . 162 Q N . 51681 1 565 . 1 . 1 163 163 LEU H H 1 9.688 . . . . . . . . 163 L H . 51681 1 566 . 1 . 1 163 163 LEU C C 13 175.291 . . . . . . . . 163 L C . 51681 1 567 . 1 . 1 163 163 LEU CA C 13 54.445 . . . . . . . . 163 L CA . 51681 1 568 . 1 . 1 163 163 LEU CB C 13 42.163 . . . . . . . . 163 L CB . 51681 1 569 . 1 . 1 163 163 LEU N N 15 130.229 . . . . . . . . 163 L N . 51681 1 570 . 1 . 1 164 164 ASP H H 1 9.236 . . . . . . . . 164 D H . 51681 1 571 . 1 . 1 164 164 ASP C C 13 175.364 . . . . . . . . 164 D C . 51681 1 572 . 1 . 1 164 164 ASP CA C 13 52.637 . . . . . . . . 164 D CA . 51681 1 573 . 1 . 1 164 164 ASP CB C 13 42.612 . . . . . . . . 164 D CB . 51681 1 574 . 1 . 1 164 164 ASP N N 15 124.308 . . . . . . . . 164 D N . 51681 1 575 . 1 . 1 165 165 GLY H H 1 9.274 . . . . . . . . 165 G H . 51681 1 576 . 1 . 1 165 165 GLY C C 13 174.376 . . . . . . . . 165 G C . 51681 1 577 . 1 . 1 165 165 GLY CA C 13 44.563 . . . . . . . . 165 G CA . 51681 1 578 . 1 . 1 165 165 GLY N N 15 109.058 . . . . . . . . 165 G N . 51681 1 579 . 1 . 1 166 166 THR H H 1 8.682 . . . . . . . . 166 T H . 51681 1 580 . 1 . 1 166 166 THR CA C 13 62.123 . . . . . . . . 166 T CA . 51681 1 581 . 1 . 1 166 166 THR N N 15 110.619 . . . . . . . . 166 T N . 51681 1 582 . 1 . 1 170 170 ARG C C 13 177.052 . . . . . . . . 170 R C . 51681 1 583 . 1 . 1 170 170 ARG CA C 13 65.467 . . . . . . . . 170 R CA . 51681 1 584 . 1 . 1 170 170 ARG CB C 13 27.728 . . . . . . . . 170 R CB . 51681 1 585 . 1 . 1 171 171 ASP H H 1 8.203 . . . . . . . . 171 D H . 51681 1 586 . 1 . 1 171 171 ASP C C 13 177.426 . . . . . . . . 171 D C . 51681 1 587 . 1 . 1 171 171 ASP CA C 13 55.939 . . . . . . . . 171 D CA . 51681 1 588 . 1 . 1 171 171 ASP CB C 13 41.403 . . . . . . . . 171 D CB . 51681 1 589 . 1 . 1 171 171 ASP N N 15 121.936 . . . . . . . . 171 D N . 51681 1 590 . 1 . 1 172 172 ALA H H 1 8.420 . . . . . . . . 172 A H . 51681 1 591 . 1 . 1 172 172 ALA C C 13 178.045 . . . . . . . . 172 A C . 51681 1 592 . 1 . 1 172 172 ALA CA C 13 52.631 . . . . . . . . 172 A CA . 51681 1 593 . 1 . 1 172 172 ALA CB C 13 17.974 . . . . . . . . 172 A CB . 51681 1 594 . 1 . 1 172 172 ALA N N 15 122.230 . . . . . . . . 172 A N . 51681 1 595 . 1 . 1 173 173 ALA H H 1 8.021 . . . . . . . . 173 A H . 51681 1 596 . 1 . 1 173 173 ALA C C 13 178.117 . . . . . . . . 173 A C . 51681 1 597 . 1 . 1 173 173 ALA CA C 13 52.570 . . . . . . . . 173 A CA . 51681 1 598 . 1 . 1 173 173 ALA CB C 13 17.952 . . . . . . . . 173 A CB . 51681 1 599 . 1 . 1 173 173 ALA N N 15 122.046 . . . . . . . . 173 A N . 51681 1 600 . 1 . 1 174 174 GLU C C 13 176.566 . . . . . . . . 174 E C . 51681 1 601 . 1 . 1 174 174 GLU CA C 13 58.392 . . . . . . . . 174 E CA . 51681 1 602 . 1 . 1 174 174 GLU CB C 13 27.805 . . . . . . . . 174 E CB . 51681 1 603 . 1 . 1 175 175 ARG H H 1 7.919 . . . . . . . . 175 R H . 51681 1 604 . 1 . 1 175 175 ARG C C 13 179.534 . . . . . . . . 175 R C . 51681 1 605 . 1 . 1 175 175 ARG CA C 13 59.141 . . . . . . . . 175 R CA . 51681 1 606 . 1 . 1 175 175 ARG CB C 13 28.935 . . . . . . . . 175 R CB . 51681 1 607 . 1 . 1 175 175 ARG N N 15 118.304 . . . . . . . . 175 R N . 51681 1 608 . 1 . 1 176 176 GLU H H 1 8.411 . . . . . . . . 176 E H . 51681 1 609 . 1 . 1 176 176 GLU C C 13 179.165 . . . . . . . . 176 E C . 51681 1 610 . 1 . 1 176 176 GLU CA C 13 58.425 . . . . . . . . 176 E CA . 51681 1 611 . 1 . 1 176 176 GLU CB C 13 28.611 . . . . . . . . 176 E CB . 51681 1 612 . 1 . 1 176 176 GLU N N 15 117.886 . . . . . . . . 176 E N . 51681 1 613 . 1 . 1 177 177 GLY H H 1 7.823 . . . . . . . . 177 G H . 51681 1 614 . 1 . 1 177 177 GLY C C 13 174.974 . . . . . . . . 177 G C . 51681 1 615 . 1 . 1 177 177 GLY CA C 13 47.024 . . . . . . . . 177 G CA . 51681 1 616 . 1 . 1 177 177 GLY N N 15 108.525 . . . . . . . . 177 G N . 51681 1 617 . 1 . 1 178 178 VAL H H 1 8.618 . . . . . . . . 178 V H . 51681 1 618 . 1 . 1 178 178 VAL C C 13 177.663 . . . . . . . . 178 V C . 51681 1 619 . 1 . 1 178 178 VAL CA C 13 65.934 . . . . . . . . 178 V CA . 51681 1 620 . 1 . 1 178 178 VAL CB C 13 30.510 . . . . . . . . 178 V CB . 51681 1 621 . 1 . 1 178 178 VAL N N 15 121.234 . . . . . . . . 178 V N . 51681 1 622 . 1 . 1 179 179 MET H H 1 7.605 . . . . . . . . 179 M H . 51681 1 623 . 1 . 1 179 179 MET C C 13 179.179 . . . . . . . . 179 M C . 51681 1 624 . 1 . 1 179 179 MET CA C 13 58.173 . . . . . . . . 179 M CA . 51681 1 625 . 1 . 1 179 179 MET CB C 13 31.427 . . . . . . . . 179 M CB . 51681 1 626 . 1 . 1 179 179 MET N N 15 117.226 . . . . . . . . 179 M N . 51681 1 627 . 1 . 1 180 180 LEU H H 1 7.821 . . . . . . . . 180 L H . 51681 1 628 . 1 . 1 180 180 LEU C C 13 180.849 . . . . . . . . 180 L C . 51681 1 629 . 1 . 1 180 180 LEU CA C 13 57.777 . . . . . . . . 180 L CA . 51681 1 630 . 1 . 1 180 180 LEU CB C 13 40.721 . . . . . . . . 180 L CB . 51681 1 631 . 1 . 1 180 180 LEU N N 15 119.842 . . . . . . . . 180 L N . 51681 1 632 . 1 . 1 181 181 ILE H H 1 8.542 . . . . . . . . 181 I H . 51681 1 633 . 1 . 1 181 181 ILE C C 13 177.832 . . . . . . . . 181 I C . 51681 1 634 . 1 . 1 181 181 ILE CA C 13 65.528 . . . . . . . . 181 I CA . 51681 1 635 . 1 . 1 181 181 ILE CB C 13 35.689 . . . . . . . . 181 I CB . 51681 1 636 . 1 . 1 181 181 ILE N N 15 117.628 . . . . . . . . 181 I N . 51681 1 637 . 1 . 1 182 182 LYS H H 1 7.856 . . . . . . . . 182 K H . 51681 1 638 . 1 . 1 182 182 LYS C C 13 179.261 . . . . . . . . 182 K C . 51681 1 639 . 1 . 1 182 182 LYS CA C 13 59.642 . . . . . . . . 182 K CA . 51681 1 640 . 1 . 1 182 182 LYS CB C 13 30.242 . . . . . . . . 182 K CB . 51681 1 641 . 1 . 1 182 182 LYS N N 15 122.642 . . . . . . . . 182 K N . 51681 1 642 . 1 . 1 183 183 LYS H H 1 7.715 . . . . . . . . 183 K H . 51681 1 643 . 1 . 1 183 183 LYS C C 13 179.172 . . . . . . . . 183 K C . 51681 1 644 . 1 . 1 183 183 LYS CA C 13 58.005 . . . . . . . . 183 K CA . 51681 1 645 . 1 . 1 183 183 LYS CB C 13 30.472 . . . . . . . . 183 K CB . 51681 1 646 . 1 . 1 183 183 LYS N N 15 120.251 . . . . . . . . 183 K N . 51681 1 647 . 1 . 1 184 184 THR H H 1 8.187 . . . . . . . . 184 T H . 51681 1 648 . 1 . 1 184 184 THR CA C 13 66.535 . . . . . . . . 184 T CA . 51681 1 649 . 1 . 1 184 184 THR CB C 13 67.754 . . . . . . . . 184 T CB . 51681 1 650 . 1 . 1 184 184 THR N N 15 116.415 . . . . . . . . 184 T N . 51681 1 651 . 1 . 1 185 185 ALA H H 1 8.155 . . . . . . . . 185 A H . 51681 1 652 . 1 . 1 185 185 ALA C C 13 178.178 . . . . . . . . 185 A C . 51681 1 653 . 1 . 1 185 185 ALA CA C 13 55.317 . . . . . . . . 185 A CA . 51681 1 654 . 1 . 1 185 185 ALA CB C 13 17.182 . . . . . . . . 185 A CB . 51681 1 655 . 1 . 1 185 185 ALA N N 15 122.552 . . . . . . . . 185 A N . 51681 1 656 . 1 . 1 186 186 GLU H H 1 7.867 . . . . . . . . 186 E H . 51681 1 657 . 1 . 1 186 186 GLU C C 13 178.986 . . . . . . . . 186 E C . 51681 1 658 . 1 . 1 186 186 GLU CA C 13 58.842 . . . . . . . . 186 E CA . 51681 1 659 . 1 . 1 186 186 GLU CB C 13 28.642 . . . . . . . . 186 E CB . 51681 1 660 . 1 . 1 186 186 GLU N N 15 117.254 . . . . . . . . 186 E N . 51681 1 661 . 1 . 1 187 187 ASN H H 1 8.084 . . . . . . . . 187 N H . 51681 1 662 . 1 . 1 187 187 ASN C C 13 178.300 . . . . . . . . 187 N C . 51681 1 663 . 1 . 1 187 187 ASN CA C 13 55.429 . . . . . . . . 187 N CA . 51681 1 664 . 1 . 1 187 187 ASN CB C 13 37.572 . . . . . . . . 187 N CB . 51681 1 665 . 1 . 1 187 187 ASN N N 15 118.667 . . . . . . . . 187 N N . 51681 1 666 . 1 . 1 188 188 ILE H H 1 8.273 . . . . . . . . 188 I H . 51681 1 667 . 1 . 1 188 188 ILE C C 13 175.894 . . . . . . . . 188 I C . 51681 1 668 . 1 . 1 188 188 ILE CA C 13 65.034 . . . . . . . . 188 I CA . 51681 1 669 . 1 . 1 188 188 ILE CB C 13 37.018 . . . . . . . . 188 I CB . 51681 1 670 . 1 . 1 188 188 ILE N N 15 122.871 . . . . . . . . 188 I N . 51681 1 671 . 1 . 1 189 189 ASP H H 1 8.039 . . . . . . . . 189 D H . 51681 1 672 . 1 . 1 189 189 ASP C C 13 177.367 . . . . . . . . 189 D C . 51681 1 673 . 1 . 1 189 189 ASP CA C 13 57.561 . . . . . . . . 189 D CA . 51681 1 674 . 1 . 1 189 189 ASP CB C 13 41.490 . . . . . . . . 189 D CB . 51681 1 675 . 1 . 1 189 189 ASP N N 15 119.862 . . . . . . . . 189 D N . 51681 1 676 . 1 . 1 190 190 GLU H H 1 7.697 . . . . . . . . 190 E H . 51681 1 677 . 1 . 1 190 190 GLU C C 13 179.369 . . . . . . . . 190 E C . 51681 1 678 . 1 . 1 190 190 GLU CA C 13 58.637 . . . . . . . . 190 E CA . 51681 1 679 . 1 . 1 190 190 GLU CB C 13 29.088 . . . . . . . . 190 E CB . 51681 1 680 . 1 . 1 190 190 GLU N N 15 114.767 . . . . . . . . 190 E N . 51681 1 681 . 1 . 1 191 191 ALA H H 1 7.858 . . . . . . . . 191 A H . 51681 1 682 . 1 . 1 191 191 ALA C C 13 179.649 . . . . . . . . 191 A C . 51681 1 683 . 1 . 1 191 191 ALA CA C 13 54.091 . . . . . . . . 191 A CA . 51681 1 684 . 1 . 1 191 191 ALA CB C 13 17.499 . . . . . . . . 191 A CB . 51681 1 685 . 1 . 1 191 191 ALA N N 15 121.016 . . . . . . . . 191 A N . 51681 1 686 . 1 . 1 192 192 ALA H H 1 8.658 . . . . . . . . 192 A H . 51681 1 687 . 1 . 1 192 192 ALA C C 13 178.847 . . . . . . . . 192 A C . 51681 1 688 . 1 . 1 192 192 ALA CA C 13 53.137 . . . . . . . . 192 A CA . 51681 1 689 . 1 . 1 192 192 ALA CB C 13 17.531 . . . . . . . . 192 A CB . 51681 1 690 . 1 . 1 192 192 ALA N N 15 119.169 . . . . . . . . 192 A N . 51681 1 691 . 1 . 1 193 193 LYS H H 1 7.596 . . . . . . . . 193 K H . 51681 1 692 . 1 . 1 193 193 LYS C C 13 178.033 . . . . . . . . 193 K C . 51681 1 693 . 1 . 1 193 193 LYS CA C 13 58.028 . . . . . . . . 193 K CA . 51681 1 694 . 1 . 1 193 193 LYS CB C 13 31.407 . . . . . . . . 193 K CB . 51681 1 695 . 1 . 1 193 193 LYS N N 15 118.551 . . . . . . . . 193 K N . 51681 1 696 . 1 . 1 194 194 GLU H H 1 7.759 . . . . . . . . 194 E H . 51681 1 697 . 1 . 1 194 194 GLU C C 13 177.118 . . . . . . . . 194 E C . 51681 1 698 . 1 . 1 194 194 GLU CA C 13 56.265 . . . . . . . . 194 E CA . 51681 1 699 . 1 . 1 194 194 GLU CB C 13 28.728 . . . . . . . . 194 E CB . 51681 1 700 . 1 . 1 194 194 GLU N N 15 117.333 . . . . . . . . 194 E N . 51681 1 701 . 1 . 1 195 195 LEU H H 1 7.668 . . . . . . . . 195 L H . 51681 1 702 . 1 . 1 195 195 LEU C C 13 178.316 . . . . . . . . 195 L C . 51681 1 703 . 1 . 1 195 195 LEU CA C 13 56.026 . . . . . . . . 195 L CA . 51681 1 704 . 1 . 1 195 195 LEU CB C 13 41.061 . . . . . . . . 195 L CB . 51681 1 705 . 1 . 1 195 195 LEU N N 15 120.835 . . . . . . . . 195 L N . 51681 1 706 . 1 . 1 196 196 GLY H H 1 8.423 . . . . . . . . 196 G H . 51681 1 707 . 1 . 1 196 196 GLY C C 13 174.461 . . . . . . . . 196 G C . 51681 1 708 . 1 . 1 196 196 GLY CA C 13 45.016 . . . . . . . . 196 G CA . 51681 1 709 . 1 . 1 196 196 GLY N N 15 109.080 . . . . . . . . 196 G N . 51681 1 710 . 1 . 1 197 197 SER H H 1 7.981 . . . . . . . . 197 S H . 51681 1 711 . 1 . 1 197 197 SER CA C 13 55.028 . . . . . . . . 197 S CA . 51681 1 712 . 1 . 1 197 197 SER N N 15 121.099 . . . . . . . . 197 S N . 51681 1 713 . 1 . 1 198 198 GLY C C 13 174.301 . . . . . . . . 198 G C . 51681 1 714 . 1 . 1 198 198 GLY CA C 13 44.960 . . . . . . . . 198 G CA . 51681 1 715 . 1 . 1 199 199 GLY H H 1 8.131 . . . . . . . . 199 G H . 51681 1 716 . 1 . 1 199 199 GLY C C 13 172.680 . . . . . . . . 199 G C . 51681 1 717 . 1 . 1 199 199 GLY CA C 13 44.294 . . . . . . . . 199 G CA . 51681 1 718 . 1 . 1 199 199 GLY N N 15 107.871 . . . . . . . . 199 G N . 51681 1 719 . 1 . 1 200 200 GLU H H 1 8.511 . . . . . . . . 200 E H . 51681 1 720 . 1 . 1 200 200 GLU C C 13 173.961 . . . . . . . . 200 E C . 51681 1 721 . 1 . 1 200 200 GLU CA C 13 52.612 . . . . . . . . 200 E CA . 51681 1 722 . 1 . 1 200 200 GLU CB C 13 31.262 . . . . . . . . 200 E CB . 51681 1 723 . 1 . 1 200 200 GLU N N 15 121.377 . . . . . . . . 200 E N . 51681 1 724 . 1 . 1 202 202 TYR C C 13 175.354 . . . . . . . . 202 Y C . 51681 1 725 . 1 . 1 202 202 TYR CA C 13 56.981 . . . . . . . . 202 Y CA . 51681 1 726 . 1 . 1 202 202 TYR CB C 13 41.921 . . . . . . . . 202 Y CB . 51681 1 727 . 1 . 1 203 203 THR H H 1 8.754 . . . . . . . . 203 T H . 51681 1 728 . 1 . 1 203 203 THR C C 13 172.555 . . . . . . . . 203 T C . 51681 1 729 . 1 . 1 203 203 THR CA C 13 61.991 . . . . . . . . 203 T CA . 51681 1 730 . 1 . 1 203 203 THR CB C 13 69.241 . . . . . . . . 203 T CB . 51681 1 731 . 1 . 1 203 203 THR N N 15 117.448 . . . . . . . . 203 T N . 51681 1 732 . 1 . 1 204 204 LEU H H 1 9.534 . . . . . . . . 204 L H . 51681 1 733 . 1 . 1 204 204 LEU C C 13 174.508 . . . . . . . . 204 L C . 51681 1 734 . 1 . 1 204 204 LEU CA C 13 52.956 . . . . . . . . 204 L CA . 51681 1 735 . 1 . 1 204 204 LEU CB C 13 43.244 . . . . . . . . 204 L CB . 51681 1 736 . 1 . 1 204 204 LEU N N 15 131.400 . . . . . . . . 204 L N . 51681 1 737 . 1 . 1 205 205 GLY H H 1 9.703 . . . . . . . . 205 G H . 51681 1 738 . 1 . 1 205 205 GLY C C 13 172.167 . . . . . . . . 205 G C . 51681 1 739 . 1 . 1 205 205 GLY CA C 13 44.478 . . . . . . . . 205 G CA . 51681 1 740 . 1 . 1 205 205 GLY N N 15 115.742 . . . . . . . . 205 G N . 51681 1 741 . 1 . 1 206 206 LEU H H 1 8.609 . . . . . . . . 206 L H . 51681 1 742 . 1 . 1 206 206 LEU C C 13 172.168 . . . . . . . . 206 L C . 51681 1 743 . 1 . 1 206 206 LEU CA C 13 53.708 . . . . . . . . 206 L CA . 51681 1 744 . 1 . 1 206 206 LEU CB C 13 43.242 . . . . . . . . 206 L CB . 51681 1 745 . 1 . 1 206 206 LEU N N 15 125.393 . . . . . . . . 206 L N . 51681 1 746 . 1 . 1 228 228 VAL C C 13 176.015 . . . . . . . . 228 V C . 51681 1 747 . 1 . 1 228 228 VAL CA C 13 59.486 . . . . . . . . 228 V CA . 51681 1 748 . 1 . 1 228 228 VAL CB C 13 30.628 . . . . . . . . 228 V CB . 51681 1 749 . 1 . 1 229 229 PHE H H 1 7.961 . . . . . . . . 229 F H . 51681 1 750 . 1 . 1 229 229 PHE C C 13 178.454 . . . . . . . . 229 F C . 51681 1 751 . 1 . 1 229 229 PHE CA C 13 61.618 . . . . . . . . 229 F CA . 51681 1 752 . 1 . 1 229 229 PHE CB C 13 38.530 . . . . . . . . 229 F CB . 51681 1 753 . 1 . 1 229 229 PHE N N 15 123.663 . . . . . . . . 229 F N . 51681 1 754 . 1 . 1 230 230 LEU H H 1 8.106 . . . . . . . . 230 L H . 51681 1 755 . 1 . 1 230 230 LEU C C 13 178.846 . . . . . . . . 230 L C . 51681 1 756 . 1 . 1 230 230 LEU CA C 13 57.516 . . . . . . . . 230 L CA . 51681 1 757 . 1 . 1 230 230 LEU CB C 13 38.058 . . . . . . . . 230 L CB . 51681 1 758 . 1 . 1 230 230 LEU N N 15 121.548 . . . . . . . . 230 L N . 51681 1 759 . 1 . 1 231 231 VAL H H 1 7.868 . . . . . . . . 231 V H . 51681 1 760 . 1 . 1 231 231 VAL C C 13 178.498 . . . . . . . . 231 V C . 51681 1 761 . 1 . 1 231 231 VAL CA C 13 58.024 . . . . . . . . 231 V CA . 51681 1 762 . 1 . 1 231 231 VAL CB C 13 27.522 . . . . . . . . 231 V CB . 51681 1 763 . 1 . 1 231 231 VAL N N 15 118.646 . . . . . . . . 231 V N . 51681 1 764 . 1 . 1 232 232 CYS H H 1 8.100 . . . . . . . . 232 C H . 51681 1 765 . 1 . 1 232 232 CYS C C 13 176.896 . . . . . . . . 232 C C . 51681 1 766 . 1 . 1 232 232 CYS CA C 13 56.919 . . . . . . . . 232 C CA . 51681 1 767 . 1 . 1 232 232 CYS CB C 13 40.361 . . . . . . . . 232 C CB . 51681 1 768 . 1 . 1 232 232 CYS N N 15 119.439 . . . . . . . . 232 C N . 51681 1 769 . 1 . 1 233 233 PHE H H 1 8.312 . . . . . . . . 233 F H . 51681 1 770 . 1 . 1 233 233 PHE C C 13 176.692 . . . . . . . . 233 F C . 51681 1 771 . 1 . 1 233 233 PHE CA C 13 64.952 . . . . . . . . 233 F CA . 51681 1 772 . 1 . 1 233 233 PHE CB C 13 40.705 . . . . . . . . 233 F CB . 51681 1 773 . 1 . 1 233 233 PHE N N 15 121.824 . . . . . . . . 233 F N . 51681 1 774 . 1 . 1 240 240 SER C C 13 176.760 . . . . . . . . 240 S C . 51681 1 775 . 1 . 1 240 240 SER CA C 13 60.777 . . . . . . . . 240 S CA . 51681 1 776 . 1 . 1 240 240 SER CB C 13 63.642 . . . . . . . . 240 S CB . 51681 1 777 . 1 . 1 241 241 PHE H H 1 7.463 . . . . . . . . 241 F H . 51681 1 778 . 1 . 1 241 241 PHE C C 13 177.570 . . . . . . . . 241 F C . 51681 1 779 . 1 . 1 241 241 PHE CA C 13 59.679 . . . . . . . . 241 F CA . 51681 1 780 . 1 . 1 241 241 PHE CB C 13 39.008 . . . . . . . . 241 F CB . 51681 1 781 . 1 . 1 241 241 PHE N N 15 125.423 . . . . . . . . 241 F N . 51681 1 782 . 1 . 1 242 242 GLU H H 1 8.236 . . . . . . . . 242 E H . 51681 1 783 . 1 . 1 242 242 GLU C C 13 179.951 . . . . . . . . 242 E C . 51681 1 784 . 1 . 1 242 242 GLU CA C 13 58.516 . . . . . . . . 242 E CA . 51681 1 785 . 1 . 1 242 242 GLU CB C 13 27.978 . . . . . . . . 242 E CB . 51681 1 786 . 1 . 1 242 242 GLU N N 15 119.915 . . . . . . . . 242 E N . 51681 1 787 . 1 . 1 243 243 ASN H H 1 8.105 . . . . . . . . 243 N H . 51681 1 788 . 1 . 1 243 243 ASN C C 13 178.882 . . . . . . . . 243 N C . 51681 1 789 . 1 . 1 243 243 ASN CA C 13 54.411 . . . . . . . . 243 N CA . 51681 1 790 . 1 . 1 243 243 ASN CB C 13 37.492 . . . . . . . . 243 N CB . 51681 1 791 . 1 . 1 243 243 ASN N N 15 114.507 . . . . . . . . 243 N N . 51681 1 792 . 1 . 1 244 244 VAL H H 1 7.874 . . . . . . . . 244 V H . 51681 1 793 . 1 . 1 244 244 VAL C C 13 175.175 . . . . . . . . 244 V C . 51681 1 794 . 1 . 1 244 244 VAL CA C 13 68.151 . . . . . . . . 244 V CA . 51681 1 795 . 1 . 1 244 244 VAL CB C 13 29.763 . . . . . . . . 244 V CB . 51681 1 796 . 1 . 1 244 244 VAL N N 15 124.293 . . . . . . . . 244 V N . 51681 1 797 . 1 . 1 245 245 LYS H H 1 6.578 . . . . . . . . 245 K H . 51681 1 798 . 1 . 1 245 245 LYS C C 13 177.263 . . . . . . . . 245 K C . 51681 1 799 . 1 . 1 245 245 LYS CA C 13 58.019 . . . . . . . . 245 K CA . 51681 1 800 . 1 . 1 245 245 LYS CB C 13 32.488 . . . . . . . . 245 K CB . 51681 1 801 . 1 . 1 245 245 LYS N N 15 115.574 . . . . . . . . 245 K N . 51681 1 802 . 1 . 1 246 246 GLU H H 1 7.748 . . . . . . . . 246 E H . 51681 1 803 . 1 . 1 246 246 GLU C C 13 176.483 . . . . . . . . 246 E C . 51681 1 804 . 1 . 1 246 246 GLU CA C 13 57.186 . . . . . . . . 246 E CA . 51681 1 805 . 1 . 1 246 246 GLU CB C 13 28.957 . . . . . . . . 246 E CB . 51681 1 806 . 1 . 1 246 246 GLU N N 15 112.826 . . . . . . . . 246 E N . 51681 1 807 . 1 . 1 247 247 LYS H H 1 8.063 . . . . . . . . 247 K H . 51681 1 808 . 1 . 1 247 247 LYS C C 13 176.624 . . . . . . . . 247 K C . 51681 1 809 . 1 . 1 247 247 LYS CA C 13 57.569 . . . . . . . . 247 K CA . 51681 1 810 . 1 . 1 247 247 LYS CB C 13 38.311 . . . . . . . . 247 K CB . 51681 1 811 . 1 . 1 247 247 LYS N N 15 121.552 . . . . . . . . 247 K N . 51681 1 812 . 1 . 1 250 250 PRO C C 13 177.794 . . . . . . . . 250 P C . 51681 1 813 . 1 . 1 250 250 PRO CA C 13 65.909 . . . . . . . . 250 P CA . 51681 1 814 . 1 . 1 250 250 PRO CB C 13 29.682 . . . . . . . . 250 P CB . 51681 1 815 . 1 . 1 251 251 GLU H H 1 7.475 . . . . . . . . 251 E H . 51681 1 816 . 1 . 1 251 251 GLU C C 13 179.025 . . . . . . . . 251 E C . 51681 1 817 . 1 . 1 251 251 GLU CA C 13 59.907 . . . . . . . . 251 E CA . 51681 1 818 . 1 . 1 251 251 GLU CB C 13 29.645 . . . . . . . . 251 E CB . 51681 1 819 . 1 . 1 251 251 GLU N N 15 116.799 . . . . . . . . 251 E N . 51681 1 820 . 1 . 1 252 252 ILE H H 1 8.274 . . . . . . . . 252 I H . 51681 1 821 . 1 . 1 252 252 ILE C C 13 177.992 . . . . . . . . 252 I C . 51681 1 822 . 1 . 1 252 252 ILE CA C 13 65.490 . . . . . . . . 252 I CA . 51681 1 823 . 1 . 1 252 252 ILE CB C 13 35.319 . . . . . . . . 252 I CB . 51681 1 824 . 1 . 1 252 252 ILE N N 15 114.165 . . . . . . . . 252 I N . 51681 1 825 . 1 . 1 253 253 THR H H 1 7.864 . . . . . . . . 253 T H . 51681 1 826 . 1 . 1 253 253 THR C C 13 176.115 . . . . . . . . 253 T C . 51681 1 827 . 1 . 1 253 253 THR CA C 13 64.459 . . . . . . . . 253 T CA . 51681 1 828 . 1 . 1 253 253 THR CB C 13 69.157 . . . . . . . . 253 T CB . 51681 1 829 . 1 . 1 253 253 THR N N 15 112.836 . . . . . . . . 253 T N . 51681 1 830 . 1 . 1 254 254 HIS H H 1 7.546 . . . . . . . . 254 H H . 51681 1 831 . 1 . 1 254 254 HIS C C 13 176.966 . . . . . . . . 254 H C . 51681 1 832 . 1 . 1 254 254 HIS CB C 13 29.329 . . . . . . . . 254 H CB . 51681 1 833 . 1 . 1 254 254 HIS N N 15 119.980 . . . . . . . . 254 H N . 51681 1 834 . 1 . 1 265 265 GLY C C 13 173.520 . . . . . . . . 265 G C . 51681 1 835 . 1 . 1 265 265 GLY CA C 13 43.832 . . . . . . . . 265 G CA . 51681 1 836 . 1 . 1 266 266 THR H H 1 9.208 . . . . . . . . 266 T H . 51681 1 837 . 1 . 1 266 266 THR C C 13 175.502 . . . . . . . . 266 T C . 51681 1 838 . 1 . 1 266 266 THR CA C 13 59.157 . . . . . . . . 266 T CA . 51681 1 839 . 1 . 1 266 266 THR CB C 13 70.399 . . . . . . . . 266 T CB . 51681 1 840 . 1 . 1 266 266 THR N N 15 116.044 . . . . . . . . 266 T N . 51681 1 841 . 1 . 1 267 267 GLN H H 1 9.403 . . . . . . . . 267 Q H . 51681 1 842 . 1 . 1 267 267 GLN C C 13 179.396 . . . . . . . . 267 Q C . 51681 1 843 . 1 . 1 267 267 GLN CA C 13 55.820 . . . . . . . . 267 Q CA . 51681 1 844 . 1 . 1 267 267 GLN CB C 13 23.466 . . . . . . . . 267 Q CB . 51681 1 845 . 1 . 1 267 267 GLN N N 15 108.931 . . . . . . . . 267 Q N . 51681 1 846 . 1 . 1 268 268 ILE H H 1 7.646 . . . . . . . . 268 I H . 51681 1 847 . 1 . 1 268 268 ILE C C 13 178.325 . . . . . . . . 268 I C . 51681 1 848 . 1 . 1 268 268 ILE CA C 13 64.359 . . . . . . . . 268 I CA . 51681 1 849 . 1 . 1 268 268 ILE CB C 13 35.422 . . . . . . . . 268 I CB . 51681 1 850 . 1 . 1 268 268 ILE N N 15 106.542 . . . . . . . . 268 I N . 51681 1 851 . 1 . 1 269 269 ASP H H 1 8.712 . . . . . . . . 269 D H . 51681 1 852 . 1 . 1 269 269 ASP C C 13 177.073 . . . . . . . . 269 D C . 51681 1 853 . 1 . 1 269 269 ASP CA C 13 54.973 . . . . . . . . 269 D CA . 51681 1 854 . 1 . 1 269 269 ASP CB C 13 39.631 . . . . . . . . 269 D CB . 51681 1 855 . 1 . 1 269 269 ASP N N 15 119.323 . . . . . . . . 269 D N . 51681 1 856 . 1 . 1 270 270 LEU H H 1 7.936 . . . . . . . . 270 L H . 51681 1 857 . 1 . 1 270 270 LEU C C 13 178.367 . . . . . . . . 270 L C . 51681 1 858 . 1 . 1 270 270 LEU CA C 13 55.008 . . . . . . . . 270 L CA . 51681 1 859 . 1 . 1 270 270 LEU CB C 13 40.791 . . . . . . . . 270 L CB . 51681 1 860 . 1 . 1 270 270 LEU N N 15 118.153 . . . . . . . . 270 L N . 51681 1 861 . 1 . 1 271 271 ARG H H 1 7.270 . . . . . . . . 271 R H . 51681 1 862 . 1 . 1 271 271 ARG C C 13 174.989 . . . . . . . . 271 R C . 51681 1 863 . 1 . 1 271 271 ARG CA C 13 59.506 . . . . . . . . 271 R CA . 51681 1 864 . 1 . 1 271 271 ARG CB C 13 29.252 . . . . . . . . 271 R CB . 51681 1 865 . 1 . 1 271 271 ARG N N 15 117.046 . . . . . . . . 271 R N . 51681 1 866 . 1 . 1 272 272 ASP H H 1 7.099 . . . . . . . . 272 D H . 51681 1 867 . 1 . 1 272 272 ASP C C 13 175.623 . . . . . . . . 272 D C . 51681 1 868 . 1 . 1 272 272 ASP CA C 13 52.127 . . . . . . . . 272 D CA . 51681 1 869 . 1 . 1 272 272 ASP CB C 13 41.052 . . . . . . . . 272 D CB . 51681 1 870 . 1 . 1 272 272 ASP N N 15 111.935 . . . . . . . . 272 D N . 51681 1 871 . 1 . 1 273 273 ASP H H 1 7.263 . . . . . . . . 273 D H . 51681 1 872 . 1 . 1 273 273 ASP C C 13 173.951 . . . . . . . . 273 D C . 51681 1 873 . 1 . 1 273 273 ASP CA C 13 52.457 . . . . . . . . 273 D CA . 51681 1 874 . 1 . 1 273 273 ASP CB C 13 42.881 . . . . . . . . 273 D CB . 51681 1 875 . 1 . 1 273 273 ASP N N 15 122.573 . . . . . . . . 273 D N . 51681 1 876 . 1 . 1 276 276 THR C C 13 176.237 . . . . . . . . 276 T C . 51681 1 877 . 1 . 1 276 276 THR CA C 13 67.319 . . . . . . . . 276 T CA . 51681 1 878 . 1 . 1 276 276 THR CB C 13 67.547 . . . . . . . . 276 T CB . 51681 1 879 . 1 . 1 277 277 ILE H H 1 8.224 . . . . . . . . 277 I H . 51681 1 880 . 1 . 1 277 277 ILE C C 13 179.339 . . . . . . . . 277 I C . 51681 1 881 . 1 . 1 277 277 ILE CA C 13 64.617 . . . . . . . . 277 I CA . 51681 1 882 . 1 . 1 277 277 ILE CB C 13 36.210 . . . . . . . . 277 I CB . 51681 1 883 . 1 . 1 277 277 ILE N N 15 121.709 . . . . . . . . 277 I N . 51681 1 884 . 1 . 1 278 278 GLU H H 1 8.258 . . . . . . . . 278 E H . 51681 1 885 . 1 . 1 278 278 GLU C C 13 178.540 . . . . . . . . 278 E C . 51681 1 886 . 1 . 1 278 278 GLU CA C 13 58.721 . . . . . . . . 278 E CA . 51681 1 887 . 1 . 1 278 278 GLU CB C 13 28.347 . . . . . . . . 278 E CB . 51681 1 888 . 1 . 1 278 278 GLU N N 15 120.556 . . . . . . . . 278 E N . 51681 1 889 . 1 . 1 279 279 LYS H H 1 7.904 . . . . . . . . 279 K H . 51681 1 890 . 1 . 1 279 279 LYS C C 13 180.113 . . . . . . . . 279 K C . 51681 1 891 . 1 . 1 279 279 LYS CA C 13 59.515 . . . . . . . . 279 K CA . 51681 1 892 . 1 . 1 279 279 LYS CB C 13 31.020 . . . . . . . . 279 K CB . 51681 1 893 . 1 . 1 279 279 LYS N N 15 120.961 . . . . . . . . 279 K N . 51681 1 894 . 1 . 1 280 280 LEU H H 1 8.129 . . . . . . . . 280 L H . 51681 1 895 . 1 . 1 280 280 LEU C C 13 180.067 . . . . . . . . 280 L C . 51681 1 896 . 1 . 1 280 280 LEU CA C 13 57.571 . . . . . . . . 280 L CA . 51681 1 897 . 1 . 1 280 280 LEU CB C 13 40.733 . . . . . . . . 280 L CB . 51681 1 898 . 1 . 1 280 280 LEU N N 15 118.880 . . . . . . . . 280 L N . 51681 1 899 . 1 . 1 281 281 ALA H H 1 8.490 . . . . . . . . 281 A H . 51681 1 900 . 1 . 1 281 281 ALA C C 13 182.276 . . . . . . . . 281 A C . 51681 1 901 . 1 . 1 281 281 ALA CA C 13 54.909 . . . . . . . . 281 A CA . 51681 1 902 . 1 . 1 281 281 ALA CB C 13 16.929 . . . . . . . . 281 A CB . 51681 1 903 . 1 . 1 281 281 ALA N N 15 122.741 . . . . . . . . 281 A N . 51681 1 904 . 1 . 1 282 282 LYS H H 1 8.052 . . . . . . . . 282 K H . 51681 1 905 . 1 . 1 282 282 LYS C C 13 177.383 . . . . . . . . 282 K C . 51681 1 906 . 1 . 1 282 282 LYS CA C 13 58.716 . . . . . . . . 282 K CA . 51681 1 907 . 1 . 1 282 282 LYS CB C 13 31.183 . . . . . . . . 282 K CB . 51681 1 908 . 1 . 1 282 282 LYS N N 15 120.700 . . . . . . . . 282 K N . 51681 1 909 . 1 . 1 283 283 ASN H H 1 7.419 . . . . . . . . 283 N H . 51681 1 910 . 1 . 1 283 283 ASN C C 13 173.792 . . . . . . . . 283 N C . 51681 1 911 . 1 . 1 283 283 ASN CA C 13 51.919 . . . . . . . . 283 N CA . 51681 1 912 . 1 . 1 283 283 ASN CB C 13 38.893 . . . . . . . . 283 N CB . 51681 1 913 . 1 . 1 283 283 ASN N N 15 115.924 . . . . . . . . 283 N N . 51681 1 914 . 1 . 1 284 284 LYS H H 1 8.111 . . . . . . . . 284 K H . 51681 1 915 . 1 . 1 284 284 LYS C C 13 175.484 . . . . . . . . 284 K C . 51681 1 916 . 1 . 1 284 284 LYS CA C 13 56.918 . . . . . . . . 284 K CA . 51681 1 917 . 1 . 1 284 284 LYS CB C 13 27.657 . . . . . . . . 284 K CB . 51681 1 918 . 1 . 1 284 284 LYS N N 15 114.478 . . . . . . . . 284 K N . 51681 1 919 . 1 . 1 285 285 GLN H H 1 8.110 . . . . . . . . 285 Q H . 51681 1 920 . 1 . 1 285 285 GLN C C 13 175.097 . . . . . . . . 285 Q C . 51681 1 921 . 1 . 1 285 285 GLN CA C 13 53.291 . . . . . . . . 285 Q CA . 51681 1 922 . 1 . 1 285 285 GLN CB C 13 32.419 . . . . . . . . 285 Q CB . 51681 1 923 . 1 . 1 285 285 GLN N N 15 116.287 . . . . . . . . 285 Q N . 51681 1 924 . 1 . 1 286 286 LYS H H 1 7.978 . . . . . . . . 286 K H . 51681 1 925 . 1 . 1 286 286 LYS C C 13 172.702 . . . . . . . . 286 K C . 51681 1 926 . 1 . 1 286 286 LYS CA C 13 61.349 . . . . . . . . 286 K CA . 51681 1 927 . 1 . 1 286 286 LYS CB C 13 33.195 . . . . . . . . 286 K CB . 51681 1 928 . 1 . 1 286 286 LYS N N 15 118.989 . . . . . . . . 286 K N . 51681 1 929 . 1 . 1 290 290 PRO C C 13 178.177 . . . . . . . . 290 P C . 51681 1 930 . 1 . 1 290 290 PRO CA C 13 64.978 . . . . . . . . 290 P CA . 51681 1 931 . 1 . 1 290 290 PRO CB C 13 30.669 . . . . . . . . 290 P CB . 51681 1 932 . 1 . 1 291 291 GLU H H 1 8.541 . . . . . . . . 291 E H . 51681 1 933 . 1 . 1 291 291 GLU C C 13 179.626 . . . . . . . . 291 E C . 51681 1 934 . 1 . 1 291 291 GLU CA C 13 59.592 . . . . . . . . 291 E CA . 51681 1 935 . 1 . 1 291 291 GLU CB C 13 28.036 . . . . . . . . 291 E CB . 51681 1 936 . 1 . 1 291 291 GLU N N 15 114.955 . . . . . . . . 291 E N . 51681 1 937 . 1 . 1 292 292 THR H H 1 7.607 . . . . . . . . 292 T H . 51681 1 938 . 1 . 1 292 292 THR C C 13 176.683 . . . . . . . . 292 T C . 51681 1 939 . 1 . 1 292 292 THR CA C 13 65.714 . . . . . . . . 292 T CA . 51681 1 940 . 1 . 1 292 292 THR CB C 13 68.107 . . . . . . . . 292 T CB . 51681 1 941 . 1 . 1 292 292 THR N N 15 118.610 . . . . . . . . 292 T N . 51681 1 942 . 1 . 1 293 293 ALA H H 1 7.585 . . . . . . . . 293 A H . 51681 1 943 . 1 . 1 293 293 ALA C C 13 178.617 . . . . . . . . 293 A C . 51681 1 944 . 1 . 1 293 293 ALA CA C 13 54.534 . . . . . . . . 293 A CA . 51681 1 945 . 1 . 1 293 293 ALA CB C 13 16.514 . . . . . . . . 293 A CB . 51681 1 946 . 1 . 1 293 293 ALA N N 15 125.746 . . . . . . . . 293 A N . 51681 1 947 . 1 . 1 294 294 GLU H H 1 8.774 . . . . . . . . 294 E H . 51681 1 948 . 1 . 1 294 294 GLU C C 13 179.422 . . . . . . . . 294 E C . 51681 1 949 . 1 . 1 294 294 GLU CA C 13 59.025 . . . . . . . . 294 E CA . 51681 1 950 . 1 . 1 294 294 GLU CB C 13 28.430 . . . . . . . . 294 E CB . 51681 1 951 . 1 . 1 294 294 GLU N N 15 118.378 . . . . . . . . 294 E N . 51681 1 952 . 1 . 1 295 295 LYS H H 1 7.335 . . . . . . . . 295 K H . 51681 1 953 . 1 . 1 295 295 LYS C C 13 178.082 . . . . . . . . 295 K C . 51681 1 954 . 1 . 1 295 295 LYS CA C 13 59.026 . . . . . . . . 295 K CA . 51681 1 955 . 1 . 1 295 295 LYS CB C 13 30.890 . . . . . . . . 295 K CB . 51681 1 956 . 1 . 1 295 295 LYS N N 15 119.229 . . . . . . . . 295 K N . 51681 1 957 . 1 . 1 296 296 LEU H H 1 7.341 . . . . . . . . 296 L H . 51681 1 958 . 1 . 1 296 296 LEU C C 13 178.407 . . . . . . . . 296 L C . 51681 1 959 . 1 . 1 296 296 LEU CA C 13 57.202 . . . . . . . . 296 L CA . 51681 1 960 . 1 . 1 296 296 LEU CB C 13 39.555 . . . . . . . . 296 L CB . 51681 1 961 . 1 . 1 296 296 LEU N N 15 119.994 . . . . . . . . 296 L N . 51681 1 962 . 1 . 1 297 297 ALA H H 1 8.491 . . . . . . . . 297 A H . 51681 1 963 . 1 . 1 297 297 ALA C C 13 178.823 . . . . . . . . 297 A C . 51681 1 964 . 1 . 1 297 297 ALA CA C 13 55.127 . . . . . . . . 297 A CA . 51681 1 965 . 1 . 1 297 297 ALA CB C 13 17.473 . . . . . . . . 297 A CB . 51681 1 966 . 1 . 1 297 297 ALA N N 15 119.109 . . . . . . . . 297 A N . 51681 1 967 . 1 . 1 298 298 ARG H H 1 7.734 . . . . . . . . 298 R H . 51681 1 968 . 1 . 1 298 298 ARG C C 13 180.435 . . . . . . . . 298 R C . 51681 1 969 . 1 . 1 298 298 ARG CA C 13 58.567 . . . . . . . . 298 R CA . 51681 1 970 . 1 . 1 298 298 ARG CB C 13 29.030 . . . . . . . . 298 R CB . 51681 1 971 . 1 . 1 298 298 ARG N N 15 116.403 . . . . . . . . 298 R N . 51681 1 972 . 1 . 1 299 299 ASP H H 1 8.458 . . . . . . . . 299 D H . 51681 1 973 . 1 . 1 299 299 ASP C C 13 178.496 . . . . . . . . 299 D C . 51681 1 974 . 1 . 1 299 299 ASP CA C 13 57.210 . . . . . . . . 299 D CA . 51681 1 975 . 1 . 1 299 299 ASP CB C 13 39.602 . . . . . . . . 299 D CB . 51681 1 976 . 1 . 1 299 299 ASP N N 15 122.252 . . . . . . . . 299 D N . 51681 1 977 . 1 . 1 300 300 LEU H H 1 8.397 . . . . . . . . 300 L H . 51681 1 978 . 1 . 1 300 300 LEU C C 13 175.333 . . . . . . . . 300 L C . 51681 1 979 . 1 . 1 300 300 LEU CA C 13 53.991 . . . . . . . . 300 L CA . 51681 1 980 . 1 . 1 300 300 LEU CB C 13 40.594 . . . . . . . . 300 L CB . 51681 1 981 . 1 . 1 300 300 LEU N N 15 115.618 . . . . . . . . 300 L N . 51681 1 982 . 1 . 1 301 301 LYS H H 1 7.630 . . . . . . . . 301 K H . 51681 1 983 . 1 . 1 301 301 LYS C C 13 177.245 . . . . . . . . 301 K C . 51681 1 984 . 1 . 1 301 301 LYS CA C 13 57.066 . . . . . . . . 301 K CA . 51681 1 985 . 1 . 1 301 301 LYS CB C 13 27.167 . . . . . . . . 301 K CB . 51681 1 986 . 1 . 1 301 301 LYS N N 15 112.172 . . . . . . . . 301 K N . 51681 1 987 . 1 . 1 303 303 VAL C C 13 173.611 . . . . . . . . 303 V C . 51681 1 988 . 1 . 1 303 303 VAL CA C 13 59.461 . . . . . . . . 303 V CA . 51681 1 989 . 1 . 1 303 303 VAL CB C 13 28.940 . . . . . . . . 303 V CB . 51681 1 990 . 1 . 1 304 304 LYS H H 1 7.815 . . . . . . . . 304 K H . 51681 1 991 . 1 . 1 304 304 LYS C C 13 173.143 . . . . . . . . 304 K C . 51681 1 992 . 1 . 1 304 304 LYS CA C 13 53.686 . . . . . . . . 304 K CA . 51681 1 993 . 1 . 1 304 304 LYS CB C 13 33.339 . . . . . . . . 304 K CB . 51681 1 994 . 1 . 1 304 304 LYS N N 15 113.132 . . . . . . . . 304 K N . 51681 1 995 . 1 . 1 305 305 TYR H H 1 8.612 . . . . . . . . 305 Y H . 51681 1 996 . 1 . 1 305 305 TYR C C 13 174.380 . . . . . . . . 305 Y C . 51681 1 997 . 1 . 1 305 305 TYR CA C 13 55.737 . . . . . . . . 305 Y CA . 51681 1 998 . 1 . 1 305 305 TYR CB C 13 39.518 . . . . . . . . 305 Y CB . 51681 1 999 . 1 . 1 305 305 TYR N N 15 120.651 . . . . . . . . 305 Y N . 51681 1 1000 . 1 . 1 306 306 VAL H H 1 8.285 . . . . . . . . 306 V H . 51681 1 1001 . 1 . 1 306 306 VAL C C 13 171.834 . . . . . . . . 306 V C . 51681 1 1002 . 1 . 1 306 306 VAL CA C 13 58.076 . . . . . . . . 306 V CA . 51681 1 1003 . 1 . 1 306 306 VAL CB C 13 34.043 . . . . . . . . 306 V CB . 51681 1 1004 . 1 . 1 306 306 VAL N N 15 121.902 . . . . . . . . 306 V N . 51681 1 1005 . 1 . 1 307 307 GLU H H 1 8.030 . . . . . . . . 307 E H . 51681 1 1006 . 1 . 1 307 307 GLU C C 13 176.123 . . . . . . . . 307 E C . 51681 1 1007 . 1 . 1 307 307 GLU CA C 13 53.418 . . . . . . . . 307 E CA . 51681 1 1008 . 1 . 1 307 307 GLU CB C 13 30.810 . . . . . . . . 307 E CB . 51681 1 1009 . 1 . 1 307 307 GLU N N 15 113.473 . . . . . . . . 307 E N . 51681 1 1010 . 1 . 1 308 308 CYS H H 1 8.850 . . . . . . . . 308 C H . 51681 1 1011 . 1 . 1 308 308 CYS C C 13 171.804 . . . . . . . . 308 C C . 51681 1 1012 . 1 . 1 308 308 CYS CA C 13 55.030 . . . . . . . . 308 C CA . 51681 1 1013 . 1 . 1 308 308 CYS CB C 13 31.833 . . . . . . . . 308 C CB . 51681 1 1014 . 1 . 1 308 308 CYS N N 15 112.193 . . . . . . . . 308 C N . 51681 1 1015 . 1 . 1 309 309 SER H H 1 8.306 . . . . . . . . 309 S H . 51681 1 1016 . 1 . 1 309 309 SER C C 13 176.519 . . . . . . . . 309 S C . 51681 1 1017 . 1 . 1 309 309 SER CA C 13 55.638 . . . . . . . . 309 S CA . 51681 1 1018 . 1 . 1 309 309 SER CB C 13 64.734 . . . . . . . . 309 S CB . 51681 1 1019 . 1 . 1 309 309 SER N N 15 110.701 . . . . . . . . 309 S N . 51681 1 1020 . 1 . 1 310 310 ALA H H 1 9.292 . . . . . . . . 310 A H . 51681 1 1021 . 1 . 1 310 310 ALA C C 13 177.248 . . . . . . . . 310 A C . 51681 1 1022 . 1 . 1 310 310 ALA CA C 13 54.161 . . . . . . . . 310 A CA . 51681 1 1023 . 1 . 1 310 310 ALA CB C 13 18.739 . . . . . . . . 310 A CB . 51681 1 1024 . 1 . 1 310 310 ALA N N 15 132.496 . . . . . . . . 310 A N . 51681 1 1025 . 1 . 1 311 311 LEU H H 1 7.345 . . . . . . . . 311 L H . 51681 1 1026 . 1 . 1 311 311 LEU C C 13 177.241 . . . . . . . . 311 L C . 51681 1 1027 . 1 . 1 311 311 LEU CA C 13 57.138 . . . . . . . . 311 L CA . 51681 1 1028 . 1 . 1 311 311 LEU CB C 13 42.407 . . . . . . . . 311 L CB . 51681 1 1029 . 1 . 1 311 311 LEU N N 15 118.709 . . . . . . . . 311 L N . 51681 1 1030 . 1 . 1 312 312 THR C C 13 176.391 . . . . . . . . 312 T C . 51681 1 1031 . 1 . 1 312 312 THR CA C 13 61.240 . . . . . . . . 312 T CA . 51681 1 1032 . 1 . 1 312 312 THR CB C 13 69.284 . . . . . . . . 312 T CB . 51681 1 1033 . 1 . 1 313 313 GLN H H 1 7.454 . . . . . . . . 313 Q H . 51681 1 1034 . 1 . 1 313 313 GLN C C 13 175.318 . . . . . . . . 313 Q C . 51681 1 1035 . 1 . 1 313 313 GLN CA C 13 58.907 . . . . . . . . 313 Q CA . 51681 1 1036 . 1 . 1 313 313 GLN CB C 13 25.004 . . . . . . . . 313 Q CB . 51681 1 1037 . 1 . 1 313 313 GLN N N 15 113.139 . . . . . . . . 313 Q N . 51681 1 1038 . 1 . 1 314 314 LYS H H 1 7.855 . . . . . . . . 314 K H . 51681 1 1039 . 1 . 1 314 314 LYS C C 13 177.566 . . . . . . . . 314 K C . 51681 1 1040 . 1 . 1 314 314 LYS CA C 13 57.705 . . . . . . . . 314 K CA . 51681 1 1041 . 1 . 1 314 314 LYS CB C 13 31.352 . . . . . . . . 314 K CB . 51681 1 1042 . 1 . 1 314 314 LYS N N 15 124.492 . . . . . . . . 314 K N . 51681 1 1043 . 1 . 1 315 315 GLY H H 1 9.122 . . . . . . . . 315 G H . 51681 1 1044 . 1 . 1 315 315 GLY C C 13 175.031 . . . . . . . . 315 G C . 51681 1 1045 . 1 . 1 315 315 GLY CA C 13 45.837 . . . . . . . . 315 G CA . 51681 1 1046 . 1 . 1 315 315 GLY N N 15 114.765 . . . . . . . . 315 G N . 51681 1 1047 . 1 . 1 316 316 LEU H H 1 7.426 . . . . . . . . 316 L H . 51681 1 1048 . 1 . 1 316 316 LEU C C 13 176.973 . . . . . . . . 316 L C . 51681 1 1049 . 1 . 1 316 316 LEU CA C 13 58.275 . . . . . . . . 316 L CA . 51681 1 1050 . 1 . 1 316 316 LEU CB C 13 42.388 . . . . . . . . 316 L CB . 51681 1 1051 . 1 . 1 316 316 LEU N N 15 121.676 . . . . . . . . 316 L N . 51681 1 1052 . 1 . 1 317 317 LYS H H 1 8.594 . . . . . . . . 317 K H . 51681 1 1053 . 1 . 1 317 317 LYS C C 13 179.287 . . . . . . . . 317 K C . 51681 1 1054 . 1 . 1 317 317 LYS CA C 13 59.849 . . . . . . . . 317 K CA . 51681 1 1055 . 1 . 1 317 317 LYS CB C 13 31.004 . . . . . . . . 317 K CB . 51681 1 1056 . 1 . 1 317 317 LYS N N 15 117.317 . . . . . . . . 317 K N . 51681 1 1057 . 1 . 1 318 318 ASN H H 1 8.158 . . . . . . . . 318 N H . 51681 1 1058 . 1 . 1 318 318 ASN C C 13 175.903 . . . . . . . . 318 N C . 51681 1 1059 . 1 . 1 318 318 ASN CA C 13 56.639 . . . . . . . . 318 N CA . 51681 1 1060 . 1 . 1 318 318 ASN CB C 13 38.156 . . . . . . . . 318 N CB . 51681 1 1061 . 1 . 1 318 318 ASN N N 15 115.222 . . . . . . . . 318 N N . 51681 1 1062 . 1 . 1 319 319 VAL H H 1 7.404 . . . . . . . . 319 V H . 51681 1 1063 . 1 . 1 319 319 VAL C C 13 176.166 . . . . . . . . 319 V C . 51681 1 1064 . 1 . 1 319 319 VAL CA C 13 66.706 . . . . . . . . 319 V CA . 51681 1 1065 . 1 . 1 319 319 VAL CB C 13 30.283 . . . . . . . . 319 V CB . 51681 1 1066 . 1 . 1 319 319 VAL N N 15 117.450 . . . . . . . . 319 V N . 51681 1 1067 . 1 . 1 320 320 PHE H H 1 6.430 . . . . . . . . 320 F H . 51681 1 1068 . 1 . 1 320 320 PHE C C 13 177.388 . . . . . . . . 320 F C . 51681 1 1069 . 1 . 1 320 320 PHE CA C 13 61.690 . . . . . . . . 320 F CA . 51681 1 1070 . 1 . 1 320 320 PHE CB C 13 38.398 . . . . . . . . 320 F CB . 51681 1 1071 . 1 . 1 320 320 PHE N N 15 114.387 . . . . . . . . 320 F N . 51681 1 1072 . 1 . 1 321 321 ASP H H 1 8.133 . . . . . . . . 321 D H . 51681 1 1073 . 1 . 1 321 321 ASP C C 13 173.622 . . . . . . . . 321 D C . 51681 1 1074 . 1 . 1 321 321 ASP CA C 13 57.379 . . . . . . . . 321 D CA . 51681 1 1075 . 1 . 1 321 321 ASP CB C 13 39.083 . . . . . . . . 321 D CB . 51681 1 1076 . 1 . 1 321 321 ASP N N 15 121.379 . . . . . . . . 321 D N . 51681 1 1077 . 1 . 1 322 322 GLU C C 13 179.676 . . . . . . . . 322 E C . 51681 1 1078 . 1 . 1 322 322 GLU CA C 13 57.513 . . . . . . . . 322 E CA . 51681 1 1079 . 1 . 1 322 322 GLU CB C 13 27.125 . . . . . . . . 322 E CB . 51681 1 1080 . 1 . 1 323 323 ALA H H 1 7.990 . . . . . . . . 323 A H . 51681 1 1081 . 1 . 1 323 323 ALA C C 13 178.238 . . . . . . . . 323 A C . 51681 1 1082 . 1 . 1 323 323 ALA CA C 13 54.963 . . . . . . . . 323 A CA . 51681 1 1083 . 1 . 1 323 323 ALA CB C 13 17.058 . . . . . . . . 323 A CB . 51681 1 1084 . 1 . 1 323 323 ALA N N 15 124.385 . . . . . . . . 323 A N . 51681 1 1085 . 1 . 1 324 324 ILE H H 1 7.788 . . . . . . . . 324 I H . 51681 1 1086 . 1 . 1 324 324 ILE C C 13 177.360 . . . . . . . . 324 I C . 51681 1 1087 . 1 . 1 324 324 ILE CA C 13 65.286 . . . . . . . . 324 I CA . 51681 1 1088 . 1 . 1 324 324 ILE CB C 13 36.874 . . . . . . . . 324 I CB . 51681 1 1089 . 1 . 1 324 324 ILE N N 15 116.715 . . . . . . . . 324 I N . 51681 1 1090 . 1 . 1 325 325 LEU H H 1 7.677 . . . . . . . . 325 L H . 51681 1 1091 . 1 . 1 325 325 LEU C C 13 180.368 . . . . . . . . 325 L C . 51681 1 1092 . 1 . 1 325 325 LEU CA C 13 57.464 . . . . . . . . 325 L CA . 51681 1 1093 . 1 . 1 325 325 LEU CB C 13 40.232 . . . . . . . . 325 L CB . 51681 1 1094 . 1 . 1 325 325 LEU N N 15 116.513 . . . . . . . . 325 L N . 51681 1 1095 . 1 . 1 326 326 ALA H H 1 7.954 . . . . . . . . 326 A H . 51681 1 1096 . 1 . 1 326 326 ALA C C 13 179.053 . . . . . . . . 326 A C . 51681 1 1097 . 1 . 1 326 326 ALA CA C 13 53.537 . . . . . . . . 326 A CA . 51681 1 1098 . 1 . 1 326 326 ALA CB C 13 17.895 . . . . . . . . 326 A CB . 51681 1 1099 . 1 . 1 326 326 ALA N N 15 118.935 . . . . . . . . 326 A N . 51681 1 1100 . 1 . 1 327 327 ALA H H 1 7.727 . . . . . . . . 327 A H . 51681 1 1101 . 1 . 1 327 327 ALA C C 13 178.365 . . . . . . . . 327 A C . 51681 1 1102 . 1 . 1 327 327 ALA CA C 13 53.269 . . . . . . . . 327 A CA . 51681 1 1103 . 1 . 1 327 327 ALA CB C 13 18.888 . . . . . . . . 327 A CB . 51681 1 1104 . 1 . 1 327 327 ALA N N 15 118.171 . . . . . . . . 327 A N . 51681 1 1105 . 1 . 1 328 328 LEU H H 1 7.365 . . . . . . . . 328 L H . 51681 1 1106 . 1 . 1 328 328 LEU C C 13 177.085 . . . . . . . . 328 L C . 51681 1 1107 . 1 . 1 328 328 LEU CA C 13 54.722 . . . . . . . . 328 L CA . 51681 1 1108 . 1 . 1 328 328 LEU CB C 13 41.662 . . . . . . . . 328 L CB . 51681 1 1109 . 1 . 1 328 328 LEU N N 15 116.629 . . . . . . . . 328 L N . 51681 1 1110 . 1 . 1 329 329 GLU H H 1 7.375 . . . . . . . . 329 E H . 51681 1 1111 . 1 . 1 329 329 GLU C C 13 181.533 . . . . . . . . 329 E C . 51681 1 1112 . 1 . 1 329 329 GLU CA C 13 58.534 . . . . . . . . 329 E CA . 51681 1 1113 . 1 . 1 329 329 GLU CB C 13 29.758 . . . . . . . . 329 E CB . 51681 1 1114 . 1 . 1 329 329 GLU N N 15 124.937 . . . . . . . . 329 E N . 51681 1 stop_ save_