data_27561 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27561 _Entry.Title ; protein-gapped DNA-nucelotide complex (Polymerase beta) ILV Methyl Assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-25 _Entry.Accession_date 2018-07-25 _Entry.Last_release_date 2018-07-26 _Entry.Original_release_date 2018-07-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Cary Liptak . . . . 27561 2 Mariam Mahmoud . M. . . 27561 3 Brian Eckenroth . E. . . 27561 4 Marcus Moreno . V. . . 27561 5 Kyle East . W. . . 27561 6 Khadijeh Alnajjar . S. . . 27561 7 Ji Huang . . . . 27561 8 Jamie Towle-Weicksel . B. . . 27561 9 Sylvie Doubli . . . . 27561 10 'J Patrick' Loria . . . . 27561 11 Joann Sweasy . B. . . 27561 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27561 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Yale University' . 27561 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27561 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 27561 '1H chemical shifts' 228 27561 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-01-24 2018-07-25 update BMRB 'update entry citation' 27561 1 . . 2018-11-15 2018-07-25 original author 'original release' 27561 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18267 'Substrate-dependent millisecond domain motions in DNA polymerase beta' 27561 BMRB 27559 'Apo DNA Polymerase beta' 27561 BMRB 27560 'protein-gapped DNA complex' 27561 BMRB 5208 'Perdeuterated 22 kD Palm-thumb Domain of DNA Polymerase Beta' 27561 DBJ BAC36630 . 27561 DBJ BAE27405 . 27561 DBJ BAE30399 . 27561 GB AAA41900 . 27561 GB AAA41901 . 27561 GB AAB00389 . 27561 GB AAH60998 . 27561 GB AAH98668 . 27561 PDB 1BPB . 27561 PDB 1BPD . 27561 PDB 1BPE . 27561 PDB 1HUO . 27561 PDB 1HUZ . 27561 PDB 1JN3 . 27561 PDB 1NOM . 27561 PDB 1RPL . 27561 PDB 1ZQU . 27561 PDB 1ZQV . 27561 PDB 1ZQW . 27561 PDB 1ZQX . 27561 PDB 1ZQY . 27561 PDB 1ZQZ . 27561 PDB 2BPC . 27561 PDB 2BPF . 27561 PDB 2BPG . 27561 PDB 2VAN . 27561 PDB 3K75 . 27561 PDB 3LQC . 27561 PDB 3UXN . 27561 PDB 3UXO . 27561 PDB 3UXP . 27561 PDB 3V72 . 27561 PDB 3V7J . 27561 PDB 3V7K . 27561 PDB 3V7L . 27561 PDB 6BTE . 27561 PDB 6BTF . 27561 REF NP_035260 . 27561 REF NP_058837 . 27561 REF XP_005066593 . 27561 REF XP_005362476 . 27561 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27561 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30239932 _Citation.Full_citation . _Citation.Title ; I260Q DNA polymerase beta highlights precatalytic conformational rearrangements critical for fidelity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 10740 _Citation.Page_last 10756 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Cary Liptak . . . . 27561 1 2 Mariam Mahmoud . M. . . 27561 1 3 Brian Eckenroth . E. . . 27561 1 4 Marcus Moreno . V. . . 27561 1 5 Kyle East . W. . . 27561 1 6 Khadijeh Alnajjar . S. . . 27561 1 7 Ji Huang . . . . 27561 1 8 Jamie Towle-Weicksel . B. . . 27561 1 9 Sylvie Doubli . . . . 27561 1 10 'J Patrick' Loria . . . . 27561 1 11 Joann Sweasy . B. . . 27561 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27561 _Assembly.ID 1 _Assembly.Name 'protein-gapped DNA-nucelotide complex' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'chain A' 1 $DNA_Polymerase_beta A . yes native no no . . . 27561 1 2 template 2 $gapped_DNA_template B . no native no no . . . 27561 1 3 upstream 3 $gapped_DNA_upstream C . no native no no . . . 27561 1 4 downstream 4 $gapped_DNA_downstream D . no native no no . . . 27561 1 5 nuecleotide 5 $entity_XC5 E . no native no no . . . 27561 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 5V1P . . . . . . 27561 1 yes PDB 5VEz . . . . . . 27561 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_Polymerase_beta _Entity.Sf_category entity _Entity.Sf_framecode DNA_Polymerase_beta _Entity.Entry_ID 27561 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_Polymerase_beta _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 ; MSKRKAPQETLNGGITDMLV ELANFEKNVSQAIHKYNAYR KAASVIAKYPHKIKSGAEAK KLPGVGTKIAEKIDEFLATG KLRKLEKIRQDDTSSSINFL TRVTGIGPSAARKLVDEGIK TLEDLRKNEDKLNHHQRIGL KYFEDFEKRIPREEMLQMQD IVLNEVKKLDPEYIATVCGS FRRGAESSGDMDVLLTHPNF TSESSKQPKLLHRVVEQLQK VRFITDTLSKGETKFMGVCQ LPSENDENEYPHRRIDIRLI PKDQYYAGVLYFTGSDIFNK NMRAHALEKGFTINEYTIRP LGVTGVAGEPLPVDSEQDIF DYIQWRYREPKDRSE ; _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 335 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes SP P06766 . DPOLB_RAT . . . . . . . . . . . . . . 27561 1 2 yes SP Q8K409 . DPOLB_MOUSE . . . . . . . . . . . . . . 27561 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 27561 1 2 . SER . 27561 1 3 . LYS . 27561 1 4 . ARG . 27561 1 5 . LYS . 27561 1 6 . ALA . 27561 1 7 . PRO . 27561 1 8 . GLN . 27561 1 9 . GLU . 27561 1 10 . THR . 27561 1 11 . LEU . 27561 1 12 . ASN . 27561 1 13 . GLY . 27561 1 14 . GLY . 27561 1 15 . ILE . 27561 1 16 . THR . 27561 1 17 . ASP . 27561 1 18 . MET . 27561 1 19 . LEU . 27561 1 20 . VAL . 27561 1 21 . GLU . 27561 1 22 . LEU . 27561 1 23 . ALA . 27561 1 24 . ASN . 27561 1 25 . PHE . 27561 1 26 . GLU . 27561 1 27 . LYS . 27561 1 28 . ASN . 27561 1 29 . VAL . 27561 1 30 . SER . 27561 1 31 . GLN . 27561 1 32 . ALA . 27561 1 33 . ILE . 27561 1 34 . HIS . 27561 1 35 . LYS . 27561 1 36 . TYR . 27561 1 37 . ASN . 27561 1 38 . ALA . 27561 1 39 . TYR . 27561 1 40 . ARG . 27561 1 41 . LYS . 27561 1 42 . ALA . 27561 1 43 . ALA . 27561 1 44 . SER . 27561 1 45 . VAL . 27561 1 46 . ILE . 27561 1 47 . ALA . 27561 1 48 . LYS . 27561 1 49 . TYR . 27561 1 50 . PRO . 27561 1 51 . HIS . 27561 1 52 . LYS . 27561 1 53 . ILE . 27561 1 54 . LYS . 27561 1 55 . SER . 27561 1 56 . GLY . 27561 1 57 . ALA . 27561 1 58 . GLU . 27561 1 59 . ALA . 27561 1 60 . LYS . 27561 1 61 . LYS . 27561 1 62 . LEU . 27561 1 63 . PRO . 27561 1 64 . GLY . 27561 1 65 . VAL . 27561 1 66 . GLY . 27561 1 67 . THR . 27561 1 68 . LYS . 27561 1 69 . ILE . 27561 1 70 . ALA . 27561 1 71 . GLU . 27561 1 72 . LYS . 27561 1 73 . ILE . 27561 1 74 . ASP . 27561 1 75 . GLU . 27561 1 76 . PHE . 27561 1 77 . LEU . 27561 1 78 . ALA . 27561 1 79 . THR . 27561 1 80 . GLY . 27561 1 81 . LYS . 27561 1 82 . LEU . 27561 1 83 . ARG . 27561 1 84 . LYS . 27561 1 85 . LEU . 27561 1 86 . GLU . 27561 1 87 . LYS . 27561 1 88 . ILE . 27561 1 89 . ARG . 27561 1 90 . GLN . 27561 1 91 . ASP . 27561 1 92 . ASP . 27561 1 93 . THR . 27561 1 94 . SER . 27561 1 95 . SER . 27561 1 96 . SER . 27561 1 97 . ILE . 27561 1 98 . ASN . 27561 1 99 . PHE . 27561 1 100 . LEU . 27561 1 101 . THR . 27561 1 102 . ARG . 27561 1 103 . VAL . 27561 1 104 . THR . 27561 1 105 . GLY . 27561 1 106 . ILE . 27561 1 107 . GLY . 27561 1 108 . PRO . 27561 1 109 . SER . 27561 1 110 . ALA . 27561 1 111 . ALA . 27561 1 112 . ARG . 27561 1 113 . LYS . 27561 1 114 . LEU . 27561 1 115 . VAL . 27561 1 116 . ASP . 27561 1 117 . GLU . 27561 1 118 . GLY . 27561 1 119 . ILE . 27561 1 120 . LYS . 27561 1 121 . THR . 27561 1 122 . LEU . 27561 1 123 . GLU . 27561 1 124 . ASP . 27561 1 125 . LEU . 27561 1 126 . ARG . 27561 1 127 . LYS . 27561 1 128 . ASN . 27561 1 129 . GLU . 27561 1 130 . ASP . 27561 1 131 . LYS . 27561 1 132 . LEU . 27561 1 133 . ASN . 27561 1 134 . HIS . 27561 1 135 . HIS . 27561 1 136 . GLN . 27561 1 137 . ARG . 27561 1 138 . ILE . 27561 1 139 . GLY . 27561 1 140 . LEU . 27561 1 141 . LYS . 27561 1 142 . TYR . 27561 1 143 . PHE . 27561 1 144 . GLU . 27561 1 145 . ASP . 27561 1 146 . PHE . 27561 1 147 . GLU . 27561 1 148 . LYS . 27561 1 149 . ARG . 27561 1 150 . ILE . 27561 1 151 . PRO . 27561 1 152 . ARG . 27561 1 153 . GLU . 27561 1 154 . GLU . 27561 1 155 . MET . 27561 1 156 . LEU . 27561 1 157 . GLN . 27561 1 158 . MET . 27561 1 159 . GLN . 27561 1 160 . ASP . 27561 1 161 . ILE . 27561 1 162 . VAL . 27561 1 163 . LEU . 27561 1 164 . ASN . 27561 1 165 . GLU . 27561 1 166 . VAL . 27561 1 167 . LYS . 27561 1 168 . LYS . 27561 1 169 . LEU . 27561 1 170 . ASP . 27561 1 171 . PRO . 27561 1 172 . GLU . 27561 1 173 . TYR . 27561 1 174 . ILE . 27561 1 175 . ALA . 27561 1 176 . THR . 27561 1 177 . VAL . 27561 1 178 . CYS . 27561 1 179 . GLY . 27561 1 180 . SER . 27561 1 181 . PHE . 27561 1 182 . ARG . 27561 1 183 . ARG . 27561 1 184 . GLY . 27561 1 185 . ALA . 27561 1 186 . GLU . 27561 1 187 . SER . 27561 1 188 . SER . 27561 1 189 . GLY . 27561 1 190 . ASP . 27561 1 191 . MET . 27561 1 192 . ASP . 27561 1 193 . VAL . 27561 1 194 . LEU . 27561 1 195 . LEU . 27561 1 196 . THR . 27561 1 197 . HIS . 27561 1 198 . PRO . 27561 1 199 . ASN . 27561 1 200 . PHE . 27561 1 201 . THR . 27561 1 202 . SER . 27561 1 203 . GLU . 27561 1 204 . SER . 27561 1 205 . SER . 27561 1 206 . LYS . 27561 1 207 . GLN . 27561 1 208 . PRO . 27561 1 209 . LYS . 27561 1 210 . LEU . 27561 1 211 . LEU . 27561 1 212 . HIS . 27561 1 213 . ARG . 27561 1 214 . VAL . 27561 1 215 . VAL . 27561 1 216 . GLU . 27561 1 217 . GLN . 27561 1 218 . LEU . 27561 1 219 . GLN . 27561 1 220 . LYS . 27561 1 221 . VAL . 27561 1 222 . ARG . 27561 1 223 . PHE . 27561 1 224 . ILE . 27561 1 225 . THR . 27561 1 226 . ASP . 27561 1 227 . THR . 27561 1 228 . LEU . 27561 1 229 . SER . 27561 1 230 . LYS . 27561 1 231 . GLY . 27561 1 232 . GLU . 27561 1 233 . THR . 27561 1 234 . LYS . 27561 1 235 . PHE . 27561 1 236 . MET . 27561 1 237 . GLY . 27561 1 238 . VAL . 27561 1 239 . CYS . 27561 1 240 . GLN . 27561 1 241 . LEU . 27561 1 242 . PRO . 27561 1 243 . SER . 27561 1 244 . GLU . 27561 1 245 . ASN . 27561 1 246 . ASP . 27561 1 247 . GLU . 27561 1 248 . ASN . 27561 1 249 . GLU . 27561 1 250 . TYR . 27561 1 251 . PRO . 27561 1 252 . HIS . 27561 1 253 . ARG . 27561 1 254 . ARG . 27561 1 255 . ILE . 27561 1 256 . ASP . 27561 1 257 . ILE . 27561 1 258 . ARG . 27561 1 259 . LEU . 27561 1 260 . ILE . 27561 1 261 . PRO . 27561 1 262 . LYS . 27561 1 263 . ASP . 27561 1 264 . GLN . 27561 1 265 . TYR . 27561 1 266 . TYR . 27561 1 267 . ALA . 27561 1 268 . GLY . 27561 1 269 . VAL . 27561 1 270 . LEU . 27561 1 271 . TYR . 27561 1 272 . PHE . 27561 1 273 . THR . 27561 1 274 . GLY . 27561 1 275 . SER . 27561 1 276 . ASP . 27561 1 277 . ILE . 27561 1 278 . PHE . 27561 1 279 . ASN . 27561 1 280 . LYS . 27561 1 281 . ASN . 27561 1 282 . MET . 27561 1 283 . ARG . 27561 1 284 . ALA . 27561 1 285 . HIS . 27561 1 286 . ALA . 27561 1 287 . LEU . 27561 1 288 . GLU . 27561 1 289 . LYS . 27561 1 290 . GLY . 27561 1 291 . PHE . 27561 1 292 . THR . 27561 1 293 . ILE . 27561 1 294 . ASN . 27561 1 295 . GLU . 27561 1 296 . TYR . 27561 1 297 . THR . 27561 1 298 . ILE . 27561 1 299 . ARG . 27561 1 300 . PRO . 27561 1 301 . LEU . 27561 1 302 . GLY . 27561 1 303 . VAL . 27561 1 304 . THR . 27561 1 305 . GLY . 27561 1 306 . VAL . 27561 1 307 . ALA . 27561 1 308 . GLY . 27561 1 309 . GLU . 27561 1 310 . PRO . 27561 1 311 . LEU . 27561 1 312 . PRO . 27561 1 313 . VAL . 27561 1 314 . ASP . 27561 1 315 . SER . 27561 1 316 . GLU . 27561 1 317 . GLN . 27561 1 318 . ASP . 27561 1 319 . ILE . 27561 1 320 . PHE . 27561 1 321 . ASP . 27561 1 322 . TYR . 27561 1 323 . ILE . 27561 1 324 . GLN . 27561 1 325 . TRP . 27561 1 326 . ARG . 27561 1 327 . TYR . 27561 1 328 . ARG . 27561 1 329 . GLU . 27561 1 330 . PRO . 27561 1 331 . LYS . 27561 1 332 . ASP . 27561 1 333 . ARG . 27561 1 334 . SER . 27561 1 335 . GLU . 27561 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27561 1 . SER 2 2 27561 1 . LYS 3 3 27561 1 . ARG 4 4 27561 1 . LYS 5 5 27561 1 . ALA 6 6 27561 1 . PRO 7 7 27561 1 . GLN 8 8 27561 1 . GLU 9 9 27561 1 . THR 10 10 27561 1 . LEU 11 11 27561 1 . ASN 12 12 27561 1 . GLY 13 13 27561 1 . GLY 14 14 27561 1 . ILE 15 15 27561 1 . THR 16 16 27561 1 . ASP 17 17 27561 1 . MET 18 18 27561 1 . LEU 19 19 27561 1 . VAL 20 20 27561 1 . GLU 21 21 27561 1 . LEU 22 22 27561 1 . ALA 23 23 27561 1 . ASN 24 24 27561 1 . PHE 25 25 27561 1 . GLU 26 26 27561 1 . LYS 27 27 27561 1 . ASN 28 28 27561 1 . VAL 29 29 27561 1 . SER 30 30 27561 1 . GLN 31 31 27561 1 . ALA 32 32 27561 1 . ILE 33 33 27561 1 . HIS 34 34 27561 1 . LYS 35 35 27561 1 . TYR 36 36 27561 1 . ASN 37 37 27561 1 . ALA 38 38 27561 1 . TYR 39 39 27561 1 . ARG 40 40 27561 1 . LYS 41 41 27561 1 . ALA 42 42 27561 1 . ALA 43 43 27561 1 . SER 44 44 27561 1 . VAL 45 45 27561 1 . ILE 46 46 27561 1 . ALA 47 47 27561 1 . LYS 48 48 27561 1 . TYR 49 49 27561 1 . PRO 50 50 27561 1 . HIS 51 51 27561 1 . LYS 52 52 27561 1 . ILE 53 53 27561 1 . LYS 54 54 27561 1 . SER 55 55 27561 1 . GLY 56 56 27561 1 . ALA 57 57 27561 1 . GLU 58 58 27561 1 . ALA 59 59 27561 1 . LYS 60 60 27561 1 . LYS 61 61 27561 1 . LEU 62 62 27561 1 . PRO 63 63 27561 1 . GLY 64 64 27561 1 . VAL 65 65 27561 1 . GLY 66 66 27561 1 . THR 67 67 27561 1 . LYS 68 68 27561 1 . ILE 69 69 27561 1 . ALA 70 70 27561 1 . GLU 71 71 27561 1 . LYS 72 72 27561 1 . ILE 73 73 27561 1 . ASP 74 74 27561 1 . GLU 75 75 27561 1 . PHE 76 76 27561 1 . LEU 77 77 27561 1 . ALA 78 78 27561 1 . THR 79 79 27561 1 . GLY 80 80 27561 1 . LYS 81 81 27561 1 . LEU 82 82 27561 1 . ARG 83 83 27561 1 . LYS 84 84 27561 1 . LEU 85 85 27561 1 . GLU 86 86 27561 1 . LYS 87 87 27561 1 . ILE 88 88 27561 1 . ARG 89 89 27561 1 . GLN 90 90 27561 1 . ASP 91 91 27561 1 . ASP 92 92 27561 1 . THR 93 93 27561 1 . SER 94 94 27561 1 . SER 95 95 27561 1 . SER 96 96 27561 1 . ILE 97 97 27561 1 . ASN 98 98 27561 1 . PHE 99 99 27561 1 . LEU 100 100 27561 1 . THR 101 101 27561 1 . ARG 102 102 27561 1 . VAL 103 103 27561 1 . THR 104 104 27561 1 . GLY 105 105 27561 1 . ILE 106 106 27561 1 . GLY 107 107 27561 1 . PRO 108 108 27561 1 . SER 109 109 27561 1 . ALA 110 110 27561 1 . ALA 111 111 27561 1 . ARG 112 112 27561 1 . LYS 113 113 27561 1 . LEU 114 114 27561 1 . VAL 115 115 27561 1 . ASP 116 116 27561 1 . GLU 117 117 27561 1 . GLY 118 118 27561 1 . ILE 119 119 27561 1 . LYS 120 120 27561 1 . THR 121 121 27561 1 . LEU 122 122 27561 1 . GLU 123 123 27561 1 . ASP 124 124 27561 1 . LEU 125 125 27561 1 . ARG 126 126 27561 1 . LYS 127 127 27561 1 . ASN 128 128 27561 1 . GLU 129 129 27561 1 . ASP 130 130 27561 1 . LYS 131 131 27561 1 . LEU 132 132 27561 1 . ASN 133 133 27561 1 . HIS 134 134 27561 1 . HIS 135 135 27561 1 . GLN 136 136 27561 1 . ARG 137 137 27561 1 . ILE 138 138 27561 1 . GLY 139 139 27561 1 . LEU 140 140 27561 1 . LYS 141 141 27561 1 . TYR 142 142 27561 1 . PHE 143 143 27561 1 . GLU 144 144 27561 1 . ASP 145 145 27561 1 . PHE 146 146 27561 1 . GLU 147 147 27561 1 . LYS 148 148 27561 1 . ARG 149 149 27561 1 . ILE 150 150 27561 1 . PRO 151 151 27561 1 . ARG 152 152 27561 1 . GLU 153 153 27561 1 . GLU 154 154 27561 1 . MET 155 155 27561 1 . LEU 156 156 27561 1 . GLN 157 157 27561 1 . MET 158 158 27561 1 . GLN 159 159 27561 1 . ASP 160 160 27561 1 . ILE 161 161 27561 1 . VAL 162 162 27561 1 . LEU 163 163 27561 1 . ASN 164 164 27561 1 . GLU 165 165 27561 1 . VAL 166 166 27561 1 . LYS 167 167 27561 1 . LYS 168 168 27561 1 . LEU 169 169 27561 1 . ASP 170 170 27561 1 . PRO 171 171 27561 1 . GLU 172 172 27561 1 . TYR 173 173 27561 1 . ILE 174 174 27561 1 . ALA 175 175 27561 1 . THR 176 176 27561 1 . VAL 177 177 27561 1 . CYS 178 178 27561 1 . GLY 179 179 27561 1 . SER 180 180 27561 1 . PHE 181 181 27561 1 . ARG 182 182 27561 1 . ARG 183 183 27561 1 . GLY 184 184 27561 1 . ALA 185 185 27561 1 . GLU 186 186 27561 1 . SER 187 187 27561 1 . SER 188 188 27561 1 . GLY 189 189 27561 1 . ASP 190 190 27561 1 . MET 191 191 27561 1 . ASP 192 192 27561 1 . VAL 193 193 27561 1 . LEU 194 194 27561 1 . LEU 195 195 27561 1 . THR 196 196 27561 1 . HIS 197 197 27561 1 . PRO 198 198 27561 1 . ASN 199 199 27561 1 . PHE 200 200 27561 1 . THR 201 201 27561 1 . SER 202 202 27561 1 . GLU 203 203 27561 1 . SER 204 204 27561 1 . SER 205 205 27561 1 . LYS 206 206 27561 1 . GLN 207 207 27561 1 . PRO 208 208 27561 1 . LYS 209 209 27561 1 . LEU 210 210 27561 1 . LEU 211 211 27561 1 . HIS 212 212 27561 1 . ARG 213 213 27561 1 . VAL 214 214 27561 1 . VAL 215 215 27561 1 . GLU 216 216 27561 1 . GLN 217 217 27561 1 . LEU 218 218 27561 1 . GLN 219 219 27561 1 . LYS 220 220 27561 1 . VAL 221 221 27561 1 . ARG 222 222 27561 1 . PHE 223 223 27561 1 . ILE 224 224 27561 1 . THR 225 225 27561 1 . ASP 226 226 27561 1 . THR 227 227 27561 1 . LEU 228 228 27561 1 . SER 229 229 27561 1 . LYS 230 230 27561 1 . GLY 231 231 27561 1 . GLU 232 232 27561 1 . THR 233 233 27561 1 . LYS 234 234 27561 1 . PHE 235 235 27561 1 . MET 236 236 27561 1 . GLY 237 237 27561 1 . VAL 238 238 27561 1 . CYS 239 239 27561 1 . GLN 240 240 27561 1 . LEU 241 241 27561 1 . PRO 242 242 27561 1 . SER 243 243 27561 1 . GLU 244 244 27561 1 . ASN 245 245 27561 1 . ASP 246 246 27561 1 . GLU 247 247 27561 1 . ASN 248 248 27561 1 . GLU 249 249 27561 1 . TYR 250 250 27561 1 . PRO 251 251 27561 1 . HIS 252 252 27561 1 . ARG 253 253 27561 1 . ARG 254 254 27561 1 . ILE 255 255 27561 1 . ASP 256 256 27561 1 . ILE 257 257 27561 1 . ARG 258 258 27561 1 . LEU 259 259 27561 1 . ILE 260 260 27561 1 . PRO 261 261 27561 1 . LYS 262 262 27561 1 . ASP 263 263 27561 1 . GLN 264 264 27561 1 . TYR 265 265 27561 1 . TYR 266 266 27561 1 . ALA 267 267 27561 1 . GLY 268 268 27561 1 . VAL 269 269 27561 1 . LEU 270 270 27561 1 . TYR 271 271 27561 1 . PHE 272 272 27561 1 . THR 273 273 27561 1 . GLY 274 274 27561 1 . SER 275 275 27561 1 . ASP 276 276 27561 1 . ILE 277 277 27561 1 . PHE 278 278 27561 1 . ASN 279 279 27561 1 . LYS 280 280 27561 1 . ASN 281 281 27561 1 . MET 282 282 27561 1 . ARG 283 283 27561 1 . ALA 284 284 27561 1 . HIS 285 285 27561 1 . ALA 286 286 27561 1 . LEU 287 287 27561 1 . GLU 288 288 27561 1 . LYS 289 289 27561 1 . GLY 290 290 27561 1 . PHE 291 291 27561 1 . THR 292 292 27561 1 . ILE 293 293 27561 1 . ASN 294 294 27561 1 . GLU 295 295 27561 1 . TYR 296 296 27561 1 . THR 297 297 27561 1 . ILE 298 298 27561 1 . ARG 299 299 27561 1 . PRO 300 300 27561 1 . LEU 301 301 27561 1 . GLY 302 302 27561 1 . VAL 303 303 27561 1 . THR 304 304 27561 1 . GLY 305 305 27561 1 . VAL 306 306 27561 1 . ALA 307 307 27561 1 . GLY 308 308 27561 1 . GLU 309 309 27561 1 . PRO 310 310 27561 1 . LEU 311 311 27561 1 . PRO 312 312 27561 1 . VAL 313 313 27561 1 . ASP 314 314 27561 1 . SER 315 315 27561 1 . GLU 316 316 27561 1 . GLN 317 317 27561 1 . ASP 318 318 27561 1 . ILE 319 319 27561 1 . PHE 320 320 27561 1 . ASP 321 321 27561 1 . TYR 322 322 27561 1 . ILE 323 323 27561 1 . GLN 324 324 27561 1 . TRP 325 325 27561 1 . ARG 326 326 27561 1 . TYR 327 327 27561 1 . ARG 328 328 27561 1 . GLU 329 329 27561 1 . PRO 330 330 27561 1 . LYS 331 331 27561 1 . ASP 332 332 27561 1 . ARG 333 333 27561 1 . SER 334 334 27561 1 . GLU 335 335 27561 1 stop_ save_ save_gapped_DNA_template _Entity.Sf_category entity _Entity.Sf_framecode gapped_DNA_template _Entity.Entry_ID 27561 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name gapped_DNA_template _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGACCGACGGCGCATCAGCC ; _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 27561 2 2 . DG . 27561 2 3 . DA . 27561 2 4 . DC . 27561 2 5 . DC . 27561 2 6 . DG . 27561 2 7 . DA . 27561 2 8 . DC . 27561 2 9 . DG . 27561 2 10 . DG . 27561 2 11 . DC . 27561 2 12 . DG . 27561 2 13 . DC . 27561 2 14 . DA . 27561 2 15 . DT . 27561 2 16 . DC . 27561 2 17 . DA . 27561 2 18 . DG . 27561 2 19 . DC . 27561 2 20 . DC . 27561 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 27561 2 . DG 2 2 27561 2 . DA 3 3 27561 2 . DC 4 4 27561 2 . DC 5 5 27561 2 . DG 6 6 27561 2 . DA 7 7 27561 2 . DC 8 8 27561 2 . DG 9 9 27561 2 . DG 10 10 27561 2 . DC 11 11 27561 2 . DG 12 12 27561 2 . DC 13 13 27561 2 . DA 14 14 27561 2 . DT 15 15 27561 2 . DC 16 16 27561 2 . DA 17 17 27561 2 . DG 18 18 27561 2 . DC 19 19 27561 2 . DC 20 20 27561 2 stop_ save_ save_gapped_DNA_upstream _Entity.Sf_category entity _Entity.Sf_framecode gapped_DNA_upstream _Entity.Entry_ID 27561 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name gapped_DNA_upstream _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCTGATGCGC ; _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 27561 3 2 . DG . 27561 3 3 . DC . 27561 3 4 . DT . 27561 3 5 . DG . 27561 3 6 . DA . 27561 3 7 . DT . 27561 3 8 . DG . 27561 3 9 . DC . 27561 3 10 . DG . 27561 3 11 . DC . 27561 3 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 27561 3 . DG 2 2 27561 3 . DC 3 3 27561 3 . DT 4 4 27561 3 . DG 5 5 27561 3 . DA 6 6 27561 3 . DT 7 7 27561 3 . DG 8 8 27561 3 . DC 9 9 27561 3 . DG 10 10 27561 3 . DC 11 11 27561 3 stop_ save_ save_gapped_DNA_downstream _Entity.Sf_category entity _Entity.Sf_framecode gapped_DNA_downstream _Entity.Entry_ID 27561 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name gapped_DNA_downstream _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GTCGGTCG ; _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 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 27561 4 2 . DT . 27561 4 3 . DC . 27561 4 4 . DG . 27561 4 5 . DG . 27561 4 6 . DT . 27561 4 7 . DC . 27561 4 8 . DG . 27561 4 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 . DG 1 1 27561 4 . DT 2 2 27561 4 . DC 3 3 27561 4 . DG 4 4 27561 4 . DG 5 5 27561 4 . DT 6 6 27561 4 . DC 7 7 27561 4 . DG 8 8 27561 4 stop_ save_ save_entity_XC5 _Entity.Sf_category entity _Entity.Sf_framecode entity_XC5 _Entity.Entry_ID 27561 _Entity.ID 5 _Entity.BMRB_code XC5 _Entity.Name entity_XC5 _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 XC5 _Entity.Nonpolymer_comp_label $chem_comp_XC5 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 5 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 465.184 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine BMRB 27561 5 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine BMRB 27561 5 XC5 'Three letter code' 27561 5 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 XC5 $chem_comp_XC5 27561 5 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27561 _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 $DNA_Polymerase_beta . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 27561 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27561 _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 $DNA_Polymerase_beta . 'purified from the natural source' 'Escherichia coli' . . . Escherichia coli . . . . . . pET43.1b . . . 27561 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_XC5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_XC5 _Chem_comp.Entry_ID 27561 _Chem_comp.ID XC5 _Chem_comp.Provenance PDB _Chem_comp.Name 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code XC5 _Chem_comp.PDB_code XC5 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-05-06 _Chem_comp.Modified_date 2017-05-06 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code XC5 _Chem_comp.Number_atoms_all 46 _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/C10H18N3O12P3/c11-8-1-2-13(10(15)12-8)9-3-6(14)7(24-9)4-23-26(16,17)5-27(18,19)25-28(20,21)22/h1-2,6-7,9,14H,3-5H2,(H,16,17)(H,18,19)(H2,11,12,15)(H2,20,21,22)/t6-,7+,9+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H18 N3 O12 P3' _Chem_comp.Formula_weight 465.184 _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 5V1P _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 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 2.0.6 27561 XC5 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 27561 XC5 ; InChI=1S/C10H18N3O12P3/c11-8-1-2-13(10(15)12-8)9-3-6(14)7(24-9)4-23-26(16,17)5-27(18,19)25-28(20,21)22/h1-2,6-7,9,14H,3-5H2,(H,16,17)(H,18,19)(H2,11,12,15)(H2,20,21,22)/t6-,7+,9+/m0/s1 ; InChI InChI 1.03 27561 XC5 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O2 SMILES_CANONICAL CACTVS 3.385 27561 XC5 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O2 SMILES CACTVS 3.385 27561 XC5 P(=O)(O)(CP(O)(OP(=O)(O)O)=O)OCC2C(CC(N1C=CC(=NC1=O)N)O2)O SMILES ACDLabs 12.01 27561 XC5 YSCOIIOUWFAHFY-LKEWCRSYSA-N InChIKey InChI 1.03 27561 XC5 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine 'SYSTEMATIC NAME' ACDLabs 12.01 27561 XC5 ; [(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 27561 XC5 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 PA PA PA P1 . P . . N 0 . . . 1 no no . . . . 55.950 . 6.099 . 14.952 . 1.177 -1.074 -0.507 1 . 27561 XC5 O1A O1A O1A O1 . O . . N 0 . . . 1 no no . . . . 54.700 . 6.177 . 15.952 . 1.014 -0.300 -1.910 2 . 27561 XC5 O2A O2A O2A O2 . O . . N 0 . . . 1 no no . . . . 57.148 . 6.586 . 15.659 . 1.700 -2.437 -0.753 3 . 27561 XC5 C3A C3A C3A C1 . C . . N 0 . . . 1 no no . . . . 56.322 . 4.397 . 14.450 . 2.340 -0.161 0.559 4 . 27561 XC5 PB PB PB P2 . P . . N 0 . . . 1 no no . . . . 54.901 . 3.375 . 13.958 . 3.962 -0.049 -0.266 5 . 27561 XC5 O1B O1B O1B O3 . O . . N 0 . . . 1 no no . . . . 54.989 . 3.035 . 12.507 . 3.812 0.662 -1.555 6 . 27561 XC5 O2B O2B O2B O4 . O . . N 0 . . . 1 no no . . . . 53.504 . 4.043 . 14.302 . 4.530 -1.532 -0.534 7 . 27561 XC5 O3B O3B O3B O5 . O . . N 0 . . . 1 no no . . . . 55.029 . 2.019 . 14.781 . 4.989 0.757 0.676 8 . 27561 XC5 PG PG PG P3 . P . . N 0 . . . 1 no no . . . . 54.950 . 1.881 . 16.365 . 6.534 1.187 0.534 9 . 27561 XC5 O1G O1G O1G O6 . O . . N 0 . . . 1 no no . . . . 54.499 . 3.210 . 16.844 . 7.137 1.510 1.992 10 . 27561 XC5 O2G O2G O2G O7 . O . . N 0 . . . 1 no no . . . . 53.936 . 0.702 . 16.732 . 7.300 0.080 -0.082 11 . 27561 XC5 O3G O3G O3G O8 . O . . N 0 . . . 1 no no . . . . 56.397 . 1.555 . 16.951 . 6.644 2.498 -0.395 12 . 27561 XC5 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 57.598 . 8.283 . 10.392 . -5.242 0.574 0.647 13 . 27561 XC5 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 58.444 . 8.679 . 9.417 . -5.299 0.898 -0.658 14 . 27561 XC5 N3 N3 N3 N2 . N . . N 0 . . . 1 no no . . . . 59.780 . 8.715 . 9.614 . -6.021 1.935 -1.077 15 . 27561 XC5 C4 C4 C4 C3 . C . . N 0 . . . 1 no no . . . . 60.298 . 8.359 . 10.787 . -6.705 2.677 -0.216 16 . 27561 XC5 C5 C5 C5 C4 . C . . N 0 . . . 1 no no . . . . 59.441 . 7.955 . 11.824 . -6.667 2.363 1.158 17 . 27561 XC5 C6 C6 C6 C5 . C . . N 0 . . . 1 no no . . . . 58.094 . 7.919 . 11.602 . -5.927 1.306 1.569 18 . 27561 XC5 O2 O2 O2 O9 . O . . N 0 . . . 1 no no . . . . 57.962 . 8.988 . 8.338 . -4.679 0.231 -1.469 19 . 27561 XC5 N4 N4 N4 N3 . N . . N 0 . . . 1 no no . . . . 61.654 . 8.386 . 10.994 . -7.448 3.746 -0.661 20 . 27561 XC5 C1' C1' C1' C6 . C . . R 0 . . . 1 no no . . . . 56.145 . 8.256 . 10.118 . -4.443 -0.576 1.078 21 . 27561 XC5 C2' C2' C2' C7 . C . . N 0 . . . 1 no no . . . . 55.751 . 6.852 . 9.649 . -4.981 -1.875 0.438 22 . 27561 XC5 C3' C3' C3' C8 . C . . S 0 . . . 1 no no . . . . 55.299 . 6.185 . 10.970 . -3.710 -2.698 0.133 23 . 27561 XC5 C4' C4' C4' C9 . C . . R 0 . . . 1 no no . . . . 54.526 . 7.379 . 11.597 . -2.554 -1.800 0.625 24 . 27561 XC5 O4' O4' O4' O10 . O . . N 0 . . . 1 no no . . . . 55.415 . 8.490 . 11.322 . -3.089 -0.459 0.591 25 . 27561 XC5 O5' O5' O5' O11 . O . . N 0 . . . 1 no no . . . . 55.658 . 6.929 . 13.666 . -0.255 -1.172 0.221 26 . 27561 XC5 C5' C5' C5' C10 . C . . N 0 . . . 1 no no . . . . 54.369 . 7.197 . 13.112 . -1.351 -1.918 -0.313 27 . 27561 XC5 O3' O3' O3' O12 . O . . N 0 . . . 1 no no . . . . 54.474 . 5.035 . 10.690 . -3.727 -3.932 0.854 28 . 27561 XC5 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 54.986 . 6.519 . 16.791 . 0.675 0.601 -1.824 29 . 27561 XC5 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 56.817 . 3.898 . 15.296 . 1.955 0.843 0.740 30 . 27561 XC5 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 57.014 . 4.443 . 13.596 . 2.451 -0.684 1.508 31 . 27561 XC5 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 52.978 . 4.103 . 13.513 . 4.654 -2.057 0.269 32 . 27561 XC5 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 53.667 . 3.119 . 17.294 . 8.066 1.777 1.983 33 . 27561 XC5 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 56.375 . 0.721 . 17.405 . 6.164 3.264 -0.051 34 . 27561 XC5 H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 59.843 . 7.676 . 12.787 . -7.219 2.957 1.872 35 . 27561 XC5 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 57.425 . 7.601 . 12.388 . -5.882 1.046 2.616 36 . 27561 XC5 H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 62.266 . 8.676 . 10.258 . -7.472 3.960 -1.607 37 . 27561 XC5 H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 62.030 . 8.116 . 11.880 . -7.947 4.287 -0.029 38 . 27561 XC5 H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 55.885 . 8.993 . 9.344 . -4.450 -0.656 2.165 39 . 27561 XC5 H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 54.929 . 6.891 . 8.919 . -5.623 -2.409 1.138 40 . 27561 XC5 H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 56.608 . 6.323 . 9.207 . -5.521 -1.652 -0.483 41 . 27561 XC5 H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 56.171 . 5.926 . 11.588 . -3.621 -2.882 -0.938 42 . 27561 XC5 H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 53.546 . 7.502 . 11.113 . -2.269 -2.070 1.642 43 . 27561 XC5 H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 53.956 . 8.115 . 13.556 . -1.065 -2.965 -0.408 44 . 27561 XC5 H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 53.693 . 6.354 . 13.318 . -1.615 -1.523 -1.294 45 . 27561 XC5 H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 54.659 . 4.350 . 11.322 . -4.469 -4.510 0.627 46 . 27561 XC5 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 O2 C2 no N 1 . 27561 XC5 2 . SING C2 N3 no N 2 . 27561 XC5 3 . SING C2 N1 no N 3 . 27561 XC5 4 . DOUB N3 C4 no N 4 . 27561 XC5 5 . SING C2' C1' no N 5 . 27561 XC5 6 . SING C2' C3' no N 6 . 27561 XC5 7 . SING C1' N1 no N 7 . 27561 XC5 8 . SING C1' O4' no N 8 . 27561 XC5 9 . SING N1 C6 no N 9 . 27561 XC5 10 . SING O3' C3' no N 10 . 27561 XC5 11 . SING C4 N4 no N 11 . 27561 XC5 12 . SING C4 C5 no N 12 . 27561 XC5 13 . SING C3' C4' no N 13 . 27561 XC5 14 . SING O4' C4' no N 14 . 27561 XC5 15 . SING C4' C5' no N 15 . 27561 XC5 16 . DOUB C6 C5 no N 16 . 27561 XC5 17 . DOUB O1B PB no N 17 . 27561 XC5 18 . SING C5' O5' no N 18 . 27561 XC5 19 . SING O5' PA no N 19 . 27561 XC5 20 . SING PB O2B no N 20 . 27561 XC5 21 . SING PB C3A no N 21 . 27561 XC5 22 . SING PB O3B no N 22 . 27561 XC5 23 . SING C3A PA no N 23 . 27561 XC5 24 . SING O3B PG no N 24 . 27561 XC5 25 . DOUB PA O2A no N 25 . 27561 XC5 26 . SING PA O1A no N 26 . 27561 XC5 27 . DOUB PG O2G no N 27 . 27561 XC5 28 . SING PG O1G no N 28 . 27561 XC5 29 . SING PG O3G no N 29 . 27561 XC5 30 . SING O1A H1 no N 30 . 27561 XC5 31 . SING C3A H2 no N 31 . 27561 XC5 32 . SING C3A H3 no N 32 . 27561 XC5 33 . SING O2B H4 no N 33 . 27561 XC5 34 . SING O1G H5 no N 34 . 27561 XC5 35 . SING O3G H6 no N 35 . 27561 XC5 36 . SING C5 H7 no N 36 . 27561 XC5 37 . SING C6 H8 no N 37 . 27561 XC5 38 . SING N4 H9 no N 38 . 27561 XC5 39 . SING N4 H10 no N 39 . 27561 XC5 40 . SING C1' H11 no N 40 . 27561 XC5 41 . SING C2' H12 no N 41 . 27561 XC5 42 . SING C2' H13 no N 42 . 27561 XC5 43 . SING C3' H14 no N 43 . 27561 XC5 44 . SING C4' H15 no N 44 . 27561 XC5 45 . SING C5' H16 no N 45 . 27561 XC5 46 . SING C5' H17 no N 46 . 27561 XC5 47 . SING O3' H18 no N 47 . 27561 XC5 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27561 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA Polymerase beta' '[U-13C; U-15N; U-2H; 99.5% 1HD-Ile,Leu; 99.5% 1HG-Val]' . . 1 $DNA_Polymerase_beta . . 400 . . uM . . . . 27561 1 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27561 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 27561 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 27561 1 5 'magnesium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 27561 1 6 'gapped DNA template' 'natural abundance' . . . . . . 700 . . mM . . . . 27561 1 7 'gapped DNA upstream' 'natural abundance' . . . . . . 700 . . mM . . . . 27561 1 8 'gapped DNA downstream' 'natural abundance' . . . . . . 700 . . mM . . . . 27561 1 9 dCpcpp 'natural abundance' . . . . . . 712 . . mM . . . . 27561 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 27561 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.36 . pH 27561 1 pressure 1 . atm 27561 1 temperature 273 . K 27561 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27561 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27561 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27561 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_v800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode v800 _NMR_spectrometer.Entry_ID 27561 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_i600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode i600 _NMR_spectrometer.Entry_ID 27561 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27561 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 v800 Varian DD2 . 800 . . . 27561 1 2 i600 Varian INOVA . 600 . . . 27561 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27561 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC methyl' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $i600 . . . . . . . . . . . . . . . . 27561 1 2 HMCM[CG]CBCA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27561 1 3 HMCM[CGCBCA]CO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $i600 . . . . . . . . . . . . . . . . 27561 1 4 HMCM[CBCA]CO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $i600 . . . . . . . . . . . . . . . . 27561 1 5 'Methyl-Methyl HMQC-NOESY-HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27561 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27561 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27561 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 27561 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27561 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC methyl' . . . 27561 1 2 HMCM[CG]CBCA . . . 27561 1 3 HMCM[CGCBCA]CO . . . 27561 1 4 HMCM[CBCA]CO . . . 27561 1 5 'Methyl-Methyl HMQC-NOESY-HMQC' . . . 27561 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 27561 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 11 11 LEU HD11 H 1 0.794 . . 1 . . . . . 11 L HD1 . 27561 1 2 . 1 1 11 11 LEU HD12 H 1 0.794 . . 1 . . . . . 11 L HD1 . 27561 1 3 . 1 1 11 11 LEU HD13 H 1 0.794 . . 1 . . . . . 11 L HD1 . 27561 1 4 . 1 1 11 11 LEU CD1 C 13 24.656 . . 1 . . . . . 11 L CD1 . 27561 1 5 . 1 1 15 15 ILE HD11 H 1 0.973 . . 1 . . . . . 15 I HD1 . 27561 1 6 . 1 1 15 15 ILE HD12 H 1 0.973 . . 1 . . . . . 15 I HD1 . 27561 1 7 . 1 1 15 15 ILE HD13 H 1 0.973 . . 1 . . . . . 15 I HD1 . 27561 1 8 . 1 1 15 15 ILE CD1 C 13 14.934 . . 1 . . . . . 15 I CD1 . 27561 1 9 . 1 1 19 19 LEU HD11 H 1 0.672 . . 1 . . . . . 19 L HD1 . 27561 1 10 . 1 1 19 19 LEU HD12 H 1 0.672 . . 1 . . . . . 19 L HD1 . 27561 1 11 . 1 1 19 19 LEU HD13 H 1 0.672 . . 1 . . . . . 19 L HD1 . 27561 1 12 . 1 1 19 19 LEU CD1 C 13 26.280 . . 1 . . . . . 19 L CD1 . 27561 1 13 . 1 1 20 20 VAL HG11 H 1 0.884 . . 1 . . . . . 20 V HG1 . 27561 1 14 . 1 1 20 20 VAL HG12 H 1 0.884 . . 1 . . . . . 20 V HG1 . 27561 1 15 . 1 1 20 20 VAL HG13 H 1 0.884 . . 1 . . . . . 20 V HG1 . 27561 1 16 . 1 1 20 20 VAL HG21 H 1 0.954 . . 1 . . . . . 20 V HG2 . 27561 1 17 . 1 1 20 20 VAL HG22 H 1 0.954 . . 1 . . . . . 20 V HG2 . 27561 1 18 . 1 1 20 20 VAL HG23 H 1 0.954 . . 1 . . . . . 20 V HG2 . 27561 1 19 . 1 1 20 20 VAL CG1 C 13 21.181 . . 1 . . . . . 20 V CG1 . 27561 1 20 . 1 1 20 20 VAL CG2 C 13 23.048 . . 1 . . . . . 20 V CG2 . 27561 1 21 . 1 1 22 22 LEU HD11 H 1 0.543 . . 1 . . . . . 22 L HD1 . 27561 1 22 . 1 1 22 22 LEU HD12 H 1 0.543 . . 1 . . . . . 22 L HD1 . 27561 1 23 . 1 1 22 22 LEU HD13 H 1 0.543 . . 1 . . . . . 22 L HD1 . 27561 1 24 . 1 1 22 22 LEU HD21 H 1 0.736 . . 1 . . . . . 22 L HD2 . 27561 1 25 . 1 1 22 22 LEU HD22 H 1 0.736 . . 1 . . . . . 22 L HD2 . 27561 1 26 . 1 1 22 22 LEU HD23 H 1 0.736 . . 1 . . . . . 22 L HD2 . 27561 1 27 . 1 1 22 22 LEU CD1 C 13 22.826 . . 1 . . . . . 22 L CD1 . 27561 1 28 . 1 1 22 22 LEU CD2 C 13 25.218 . . 1 . . . . . 22 L CD2 . 27561 1 29 . 1 1 29 29 VAL HG11 H 1 0.666 . . 1 . . . . . 29 V HG1 . 27561 1 30 . 1 1 29 29 VAL HG12 H 1 0.666 . . 1 . . . . . 29 V HG1 . 27561 1 31 . 1 1 29 29 VAL HG13 H 1 0.666 . . 1 . . . . . 29 V HG1 . 27561 1 32 . 1 1 29 29 VAL HG21 H 1 0.598 . . 1 . . . . . 29 V HG2 . 27561 1 33 . 1 1 29 29 VAL HG22 H 1 0.598 . . 1 . . . . . 29 V HG2 . 27561 1 34 . 1 1 29 29 VAL HG23 H 1 0.598 . . 1 . . . . . 29 V HG2 . 27561 1 35 . 1 1 29 29 VAL CG1 C 13 21.790 . . 1 . . . . . 29 V CG1 . 27561 1 36 . 1 1 29 29 VAL CG2 C 13 21.243 . . 1 . . . . . 29 V CG2 . 27561 1 37 . 1 1 45 45 VAL HG11 H 1 1.056 . . 1 . . . . . 45 V HG1 . 27561 1 38 . 1 1 45 45 VAL HG12 H 1 1.056 . . 1 . . . . . 45 V HG1 . 27561 1 39 . 1 1 45 45 VAL HG13 H 1 1.056 . . 1 . . . . . 45 V HG1 . 27561 1 40 . 1 1 45 45 VAL HG21 H 1 1.064 . . 1 . . . . . 45 V HG2 . 27561 1 41 . 1 1 45 45 VAL HG22 H 1 1.064 . . 1 . . . . . 45 V HG2 . 27561 1 42 . 1 1 45 45 VAL HG23 H 1 1.064 . . 1 . . . . . 45 V HG2 . 27561 1 43 . 1 1 45 45 VAL CG1 C 13 21.912 . . 1 . . . . . 45 V CG1 . 27561 1 44 . 1 1 45 45 VAL CG2 C 13 21.190 . . 1 . . . . . 45 V CG2 . 27561 1 45 . 1 1 46 46 ILE HD11 H 1 0.574 . . 1 . . . . . 46 I HD1 . 27561 1 46 . 1 1 46 46 ILE HD12 H 1 0.574 . . 1 . . . . . 46 I HD1 . 27561 1 47 . 1 1 46 46 ILE HD13 H 1 0.574 . . 1 . . . . . 46 I HD1 . 27561 1 48 . 1 1 46 46 ILE CD1 C 13 13.629 . . 1 . . . . . 46 I CD1 . 27561 1 49 . 1 1 53 53 ILE HD11 H 1 0.682 . . 1 . . . . . 53 I HD1 . 27561 1 50 . 1 1 53 53 ILE HD12 H 1 0.682 . . 1 . . . . . 53 I HD1 . 27561 1 51 . 1 1 53 53 ILE HD13 H 1 0.682 . . 1 . . . . . 53 I HD1 . 27561 1 52 . 1 1 53 53 ILE CD1 C 13 13.311 . . 1 . . . . . 53 I CD1 . 27561 1 53 . 1 1 62 62 LEU HD11 H 1 0.381 . . 1 . . . . . 62 L HD1 . 27561 1 54 . 1 1 62 62 LEU HD12 H 1 0.381 . . 1 . . . . . 62 L HD1 . 27561 1 55 . 1 1 62 62 LEU HD13 H 1 0.381 . . 1 . . . . . 62 L HD1 . 27561 1 56 . 1 1 62 62 LEU HD21 H 1 0.473 . . 1 . . . . . 62 L HD2 . 27561 1 57 . 1 1 62 62 LEU HD22 H 1 0.473 . . 1 . . . . . 62 L HD2 . 27561 1 58 . 1 1 62 62 LEU HD23 H 1 0.473 . . 1 . . . . . 62 L HD2 . 27561 1 59 . 1 1 62 62 LEU CD1 C 13 24.543 . . 1 . . . . . 62 L CD1 . 27561 1 60 . 1 1 62 62 LEU CD2 C 13 22.487 . . 1 . . . . . 62 L CD2 . 27561 1 61 . 1 1 69 69 ILE HD11 H 1 0.763 . . 1 . . . . . 69 I HD1 . 27561 1 62 . 1 1 69 69 ILE HD12 H 1 0.763 . . 1 . . . . . 69 I HD1 . 27561 1 63 . 1 1 69 69 ILE HD13 H 1 0.763 . . 1 . . . . . 69 I HD1 . 27561 1 64 . 1 1 69 69 ILE CD1 C 13 13.554 . . 1 . . . . . 69 I CD1 . 27561 1 65 . 1 1 73 73 ILE HD11 H 1 0.654 . . 1 . . . . . 73 I HD1 . 27561 1 66 . 1 1 73 73 ILE HD12 H 1 0.654 . . 1 . . . . . 73 I HD1 . 27561 1 67 . 1 1 73 73 ILE HD13 H 1 0.654 . . 1 . . . . . 73 I HD1 . 27561 1 68 . 1 1 73 73 ILE CD1 C 13 14.948 . . 1 . . . . . 73 I CD1 . 27561 1 69 . 1 1 77 77 LEU HD11 H 1 0.694 . . 1 . . . . . 77 L HD1 . 27561 1 70 . 1 1 77 77 LEU HD12 H 1 0.694 . . 1 . . . . . 77 L HD1 . 27561 1 71 . 1 1 77 77 LEU HD13 H 1 0.694 . . 1 . . . . . 77 L HD1 . 27561 1 72 . 1 1 77 77 LEU CD1 C 13 22.165 . . 1 . . . . . 77 L CD1 . 27561 1 73 . 1 1 82 82 LEU HD11 H 1 1.059 . . 1 . . . . . 82 L HD1 . 27561 1 74 . 1 1 82 82 LEU HD12 H 1 1.059 . . 1 . . . . . 82 L HD1 . 27561 1 75 . 1 1 82 82 LEU HD13 H 1 1.059 . . 1 . . . . . 82 L HD1 . 27561 1 76 . 1 1 82 82 LEU CD1 C 13 25.403 . . 1 . . . . . 82 L CD1 . 27561 1 77 . 1 1 85 85 LEU HD21 H 1 0.865 . . 1 . . . . . 85 L HD2 . 27561 1 78 . 1 1 85 85 LEU HD22 H 1 0.865 . . 1 . . . . . 85 L HD2 . 27561 1 79 . 1 1 85 85 LEU HD23 H 1 0.865 . . 1 . . . . . 85 L HD2 . 27561 1 80 . 1 1 85 85 LEU CD2 C 13 24.756 . . 1 . . . . . 85 L CD2 . 27561 1 81 . 1 1 88 88 ILE HD11 H 1 0.265 . . 1 . . . . . 88 I HD1 . 27561 1 82 . 1 1 88 88 ILE HD12 H 1 0.265 . . 1 . . . . . 88 I HD1 . 27561 1 83 . 1 1 88 88 ILE HD13 H 1 0.265 . . 1 . . . . . 88 I HD1 . 27561 1 84 . 1 1 88 88 ILE CD1 C 13 13.628 . . 1 . . . . . 88 I CD1 . 27561 1 85 . 1 1 97 97 ILE HD11 H 1 0.824 . . 1 . . . . . 97 I HD1 . 27561 1 86 . 1 1 97 97 ILE HD12 H 1 0.824 . . 1 . . . . . 97 I HD1 . 27561 1 87 . 1 1 97 97 ILE HD13 H 1 0.824 . . 1 . . . . . 97 I HD1 . 27561 1 88 . 1 1 97 97 ILE CD1 C 13 13.706 . . 1 . . . . . 97 I CD1 . 27561 1 89 . 1 1 119 119 ILE HD11 H 1 0.694 . . 1 . . . . . 119 I HD1 . 27561 1 90 . 1 1 119 119 ILE HD12 H 1 0.694 . . 1 . . . . . 119 I HD1 . 27561 1 91 . 1 1 119 119 ILE HD13 H 1 0.694 . . 1 . . . . . 119 I HD1 . 27561 1 92 . 1 1 119 119 ILE CD1 C 13 13.995 . . 1 . . . . . 119 I CD1 . 27561 1 93 . 1 1 150 150 ILE HD11 H 1 0.574 . . 1 . . . . . 150 I HD1 . 27561 1 94 . 1 1 150 150 ILE HD12 H 1 0.574 . . 1 . . . . . 150 I HD1 . 27561 1 95 . 1 1 150 150 ILE HD13 H 1 0.574 . . 1 . . . . . 150 I HD1 . 27561 1 96 . 1 1 150 150 ILE CD1 C 13 12.948 . . 1 . . . . . 150 I CD1 . 27561 1 97 . 1 1 156 156 LEU HD11 H 1 0.990 . . 1 . . . . . 156 L HD1 . 27561 1 98 . 1 1 156 156 LEU HD12 H 1 0.990 . . 1 . . . . . 156 L HD1 . 27561 1 99 . 1 1 156 156 LEU HD13 H 1 0.990 . . 1 . . . . . 156 L HD1 . 27561 1 100 . 1 1 156 156 LEU HD21 H 1 1.061 . . 1 . . . . . 156 L HD2 . 27561 1 101 . 1 1 156 156 LEU HD22 H 1 1.061 . . 1 . . . . . 156 L HD2 . 27561 1 102 . 1 1 156 156 LEU HD23 H 1 1.061 . . 1 . . . . . 156 L HD2 . 27561 1 103 . 1 1 156 156 LEU CD1 C 13 25.694 . . 1 . . . . . 156 L CD1 . 27561 1 104 . 1 1 156 156 LEU CD2 C 13 22.983 . . 1 . . . . . 156 L CD2 . 27561 1 105 . 1 1 161 161 ILE HD11 H 1 0.613 . . 1 . . . . . 161 I HD1 . 27561 1 106 . 1 1 161 161 ILE HD12 H 1 0.613 . . 1 . . . . . 161 I HD1 . 27561 1 107 . 1 1 161 161 ILE HD13 H 1 0.613 . . 1 . . . . . 161 I HD1 . 27561 1 108 . 1 1 161 161 ILE CD1 C 13 14.272 . . 1 . . . . . 161 I CD1 . 27561 1 109 . 1 1 162 162 VAL HG11 H 1 0.754 . . 1 . . . . . 162 V HG1 . 27561 1 110 . 1 1 162 162 VAL HG12 H 1 0.754 . . 1 . . . . . 162 V HG1 . 27561 1 111 . 1 1 162 162 VAL HG13 H 1 0.754 . . 1 . . . . . 162 V HG1 . 27561 1 112 . 1 1 162 162 VAL HG21 H 1 0.611 . . 1 . . . . . 162 V HG2 . 27561 1 113 . 1 1 162 162 VAL HG22 H 1 0.611 . . 1 . . . . . 162 V HG2 . 27561 1 114 . 1 1 162 162 VAL HG23 H 1 0.611 . . 1 . . . . . 162 V HG2 . 27561 1 115 . 1 1 162 162 VAL CG1 C 13 23.610 . . 1 . . . . . 162 V CG1 . 27561 1 116 . 1 1 162 162 VAL CG2 C 13 20.326 . . 1 . . . . . 162 V CG2 . 27561 1 117 . 1 1 163 163 LEU HD11 H 1 0.871 . . 1 . . . . . 163 L HD1 . 27561 1 118 . 1 1 163 163 LEU HD12 H 1 0.871 . . 1 . . . . . 163 L HD1 . 27561 1 119 . 1 1 163 163 LEU HD13 H 1 0.871 . . 1 . . . . . 163 L HD1 . 27561 1 120 . 1 1 163 163 LEU HD21 H 1 0.852 . . 1 . . . . . 163 L HD2 . 27561 1 121 . 1 1 163 163 LEU HD22 H 1 0.852 . . 1 . . . . . 163 L HD2 . 27561 1 122 . 1 1 163 163 LEU HD23 H 1 0.852 . . 1 . . . . . 163 L HD2 . 27561 1 123 . 1 1 163 163 LEU CD1 C 13 24.417 . . 1 . . . . . 163 L CD1 . 27561 1 124 . 1 1 163 163 LEU CD2 C 13 22.786 . . 1 . . . . . 163 L CD2 . 27561 1 125 . 1 1 174 174 ILE HD11 H 1 0.654 . . 1 . . . . . 174 I HD1 . 27561 1 126 . 1 1 174 174 ILE HD12 H 1 0.654 . . 1 . . . . . 174 I HD1 . 27561 1 127 . 1 1 174 174 ILE HD13 H 1 0.654 . . 1 . . . . . 174 I HD1 . 27561 1 128 . 1 1 174 174 ILE CD1 C 13 13.399 . . 1 . . . . . 174 I CD1 . 27561 1 129 . 1 1 177 177 VAL HG11 H 1 0.874 . . 1 . . . . . 177 V HG1 . 27561 1 130 . 1 1 177 177 VAL HG12 H 1 0.874 . . 1 . . . . . 177 V HG1 . 27561 1 131 . 1 1 177 177 VAL HG13 H 1 0.874 . . 1 . . . . . 177 V HG1 . 27561 1 132 . 1 1 177 177 VAL HG21 H 1 0.915 . . 1 . . . . . 177 V HG2 . 27561 1 133 . 1 1 177 177 VAL HG22 H 1 0.915 . . 1 . . . . . 177 V HG2 . 27561 1 134 . 1 1 177 177 VAL HG23 H 1 0.915 . . 1 . . . . . 177 V HG2 . 27561 1 135 . 1 1 177 177 VAL CG1 C 13 21.645 . . 1 . . . . . 177 V CG1 . 27561 1 136 . 1 1 177 177 VAL CG2 C 13 23.452 . . 1 . . . . . 177 V CG2 . 27561 1 137 . 1 1 193 193 VAL HG11 H 1 0.700 . . 1 . . . . . 193 V HG1 . 27561 1 138 . 1 1 193 193 VAL HG12 H 1 0.700 . . 1 . . . . . 193 V HG1 . 27561 1 139 . 1 1 193 193 VAL HG13 H 1 0.700 . . 1 . . . . . 193 V HG1 . 27561 1 140 . 1 1 193 193 VAL HG21 H 1 0.909 . . 1 . . . . . 193 V HG2 . 27561 1 141 . 1 1 193 193 VAL HG22 H 1 0.909 . . 1 . . . . . 193 V HG2 . 27561 1 142 . 1 1 193 193 VAL HG23 H 1 0.909 . . 1 . . . . . 193 V HG2 . 27561 1 143 . 1 1 193 193 VAL CG1 C 13 20.825 . . 1 . . . . . 193 V CG1 . 27561 1 144 . 1 1 193 193 VAL CG2 C 13 21.582 . . 1 . . . . . 193 V CG2 . 27561 1 145 . 1 1 194 194 LEU HD21 H 1 0.712 . . 1 . . . . . 194 L HD2 . 27561 1 146 . 1 1 194 194 LEU HD22 H 1 0.712 . . 1 . . . . . 194 L HD2 . 27561 1 147 . 1 1 194 194 LEU HD23 H 1 0.712 . . 1 . . . . . 194 L HD2 . 27561 1 148 . 1 1 194 194 LEU CD2 C 13 24.751 . . 1 . . . . . 194 L CD2 . 27561 1 149 . 1 1 195 195 LEU HD11 H 1 0.674 . . 1 . . . . . 195 L HD1 . 27561 1 150 . 1 1 195 195 LEU HD12 H 1 0.674 . . 1 . . . . . 195 L HD1 . 27561 1 151 . 1 1 195 195 LEU HD13 H 1 0.674 . . 1 . . . . . 195 L HD1 . 27561 1 152 . 1 1 195 195 LEU HD21 H 1 0.680 . . 1 . . . . . 195 L HD2 . 27561 1 153 . 1 1 195 195 LEU HD22 H 1 0.680 . . 1 . . . . . 195 L HD2 . 27561 1 154 . 1 1 195 195 LEU HD23 H 1 0.680 . . 1 . . . . . 195 L HD2 . 27561 1 155 . 1 1 195 195 LEU CD1 C 13 26.173 . . 1 . . . . . 195 L CD1 . 27561 1 156 . 1 1 195 195 LEU CD2 C 13 23.053 . . 1 . . . . . 195 L CD2 . 27561 1 157 . 1 1 210 210 LEU HD11 H 1 0.674 . . 1 . . . . . 210 L HD1 . 27561 1 158 . 1 1 210 210 LEU HD12 H 1 0.674 . . 1 . . . . . 210 L HD1 . 27561 1 159 . 1 1 210 210 LEU HD13 H 1 0.674 . . 1 . . . . . 210 L HD1 . 27561 1 160 . 1 1 210 210 LEU HD21 H 1 0.282 . . 1 . . . . . 210 L HD2 . 27561 1 161 . 1 1 210 210 LEU HD22 H 1 0.282 . . 1 . . . . . 210 L HD2 . 27561 1 162 . 1 1 210 210 LEU HD23 H 1 0.282 . . 1 . . . . . 210 L HD2 . 27561 1 163 . 1 1 210 210 LEU CD1 C 13 26.647 . . 1 . . . . . 210 L CD1 . 27561 1 164 . 1 1 210 210 LEU CD2 C 13 21.046 . . 1 . . . . . 210 L CD2 . 27561 1 165 . 1 1 214 214 VAL HG11 H 1 0.502 . . 1 . . . . . 214 V HG1 . 27561 1 166 . 1 1 214 214 VAL HG12 H 1 0.502 . . 1 . . . . . 214 V HG1 . 27561 1 167 . 1 1 214 214 VAL HG13 H 1 0.502 . . 1 . . . . . 214 V HG1 . 27561 1 168 . 1 1 214 214 VAL HG21 H 1 0.562 . . 1 . . . . . 214 V HG2 . 27561 1 169 . 1 1 214 214 VAL HG22 H 1 0.562 . . 1 . . . . . 214 V HG2 . 27561 1 170 . 1 1 214 214 VAL HG23 H 1 0.562 . . 1 . . . . . 214 V HG2 . 27561 1 171 . 1 1 214 214 VAL CG1 C 13 20.350 . . 1 . . . . . 214 V CG1 . 27561 1 172 . 1 1 214 214 VAL CG2 C 13 22.680 . . 1 . . . . . 214 V CG2 . 27561 1 173 . 1 1 215 215 VAL HG11 H 1 0.176 . . 1 . . . . . 215 V HG1 . 27561 1 174 . 1 1 215 215 VAL HG12 H 1 0.176 . . 1 . . . . . 215 V HG1 . 27561 1 175 . 1 1 215 215 VAL HG13 H 1 0.176 . . 1 . . . . . 215 V HG1 . 27561 1 176 . 1 1 215 215 VAL HG21 H 1 0.221 . . 1 . . . . . 215 V HG2 . 27561 1 177 . 1 1 215 215 VAL HG22 H 1 0.221 . . 1 . . . . . 215 V HG2 . 27561 1 178 . 1 1 215 215 VAL HG23 H 1 0.221 . . 1 . . . . . 215 V HG2 . 27561 1 179 . 1 1 215 215 VAL CG1 C 13 20.506 . . 1 . . . . . 215 V CG1 . 27561 1 180 . 1 1 215 215 VAL CG2 C 13 21.758 . . 1 . . . . . 215 V CG2 . 27561 1 181 . 1 1 221 221 VAL HG11 H 1 0.940 . . 1 . . . . . 221 V HG1 . 27561 1 182 . 1 1 221 221 VAL HG12 H 1 0.940 . . 1 . . . . . 221 V HG1 . 27561 1 183 . 1 1 221 221 VAL HG13 H 1 0.940 . . 1 . . . . . 221 V HG1 . 27561 1 184 . 1 1 221 221 VAL HG21 H 1 0.976 . . 1 . . . . . 221 V HG2 . 27561 1 185 . 1 1 221 221 VAL HG22 H 1 0.976 . . 1 . . . . . 221 V HG2 . 27561 1 186 . 1 1 221 221 VAL HG23 H 1 0.976 . . 1 . . . . . 221 V HG2 . 27561 1 187 . 1 1 221 221 VAL CG1 C 13 20.677 . . 1 . . . . . 221 V CG1 . 27561 1 188 . 1 1 221 221 VAL CG2 C 13 18.436 . . 1 . . . . . 221 V CG2 . 27561 1 189 . 1 1 224 224 ILE HD11 H 1 0.663 . . 1 . . . . . 224 I HD1 . 27561 1 190 . 1 1 224 224 ILE HD12 H 1 0.663 . . 1 . . . . . 224 I HD1 . 27561 1 191 . 1 1 224 224 ILE HD13 H 1 0.663 . . 1 . . . . . 224 I HD1 . 27561 1 192 . 1 1 224 224 ILE CD1 C 13 14.102 . . 1 . . . . . 224 I CD1 . 27561 1 193 . 1 1 228 228 LEU HD11 H 1 0.707 . . 1 . . . . . 228 L HD1 . 27561 1 194 . 1 1 228 228 LEU HD12 H 1 0.707 . . 1 . . . . . 228 L HD1 . 27561 1 195 . 1 1 228 228 LEU HD13 H 1 0.707 . . 1 . . . . . 228 L HD1 . 27561 1 196 . 1 1 228 228 LEU HD21 H 1 0.714 . . 1 . . . . . 228 L HD2 . 27561 1 197 . 1 1 228 228 LEU HD22 H 1 0.714 . . 1 . . . . . 228 L HD2 . 27561 1 198 . 1 1 228 228 LEU HD23 H 1 0.714 . . 1 . . . . . 228 L HD2 . 27561 1 199 . 1 1 228 228 LEU CD1 C 13 24.977 . . 1 . . . . . 228 L CD1 . 27561 1 200 . 1 1 228 228 LEU CD2 C 13 22.318 . . 1 . . . . . 228 L CD2 . 27561 1 201 . 1 1 241 241 LEU HD11 H 1 0.368 . . 1 . . . . . 241 L HD1 . 27561 1 202 . 1 1 241 241 LEU HD12 H 1 0.368 . . 1 . . . . . 241 L HD1 . 27561 1 203 . 1 1 241 241 LEU HD13 H 1 0.368 . . 1 . . . . . 241 L HD1 . 27561 1 204 . 1 1 241 241 LEU HD21 H 1 0.663 . . 1 . . . . . 241 L HD2 . 27561 1 205 . 1 1 241 241 LEU HD22 H 1 0.663 . . 1 . . . . . 241 L HD2 . 27561 1 206 . 1 1 241 241 LEU HD23 H 1 0.663 . . 1 . . . . . 241 L HD2 . 27561 1 207 . 1 1 241 241 LEU CD1 C 13 24.734 . . 1 . . . . . 241 L CD1 . 27561 1 208 . 1 1 241 241 LEU CD2 C 13 24.089 . . 1 . . . . . 241 L CD2 . 27561 1 209 . 1 1 255 255 ILE HD11 H 1 0.833 . . 1 . . . . . 255 I HD1 . 27561 1 210 . 1 1 255 255 ILE HD12 H 1 0.833 . . 1 . . . . . 255 I HD1 . 27561 1 211 . 1 1 255 255 ILE HD13 H 1 0.833 . . 1 . . . . . 255 I HD1 . 27561 1 212 . 1 1 255 255 ILE CD1 C 13 14.037 . . 1 . . . . . 255 I CD1 . 27561 1 213 . 1 1 257 257 ILE HD11 H 1 0.505 . . 1 . . . . . 257 I HD1 . 27561 1 214 . 1 1 257 257 ILE HD12 H 1 0.505 . . 1 . . . . . 257 I HD1 . 27561 1 215 . 1 1 257 257 ILE HD13 H 1 0.505 . . 1 . . . . . 257 I HD1 . 27561 1 216 . 1 1 257 257 ILE CD1 C 13 12.801 . . 1 . . . . . 257 I CD1 . 27561 1 217 . 1 1 259 259 LEU HD11 H 1 0.773 . . 1 . . . . . 259 L HD1 . 27561 1 218 . 1 1 259 259 LEU HD12 H 1 0.773 . . 1 . . . . . 259 L HD1 . 27561 1 219 . 1 1 259 259 LEU HD13 H 1 0.773 . . 1 . . . . . 259 L HD1 . 27561 1 220 . 1 1 259 259 LEU HD21 H 1 0.528 . . 1 . . . . . 259 L HD2 . 27561 1 221 . 1 1 259 259 LEU HD22 H 1 0.528 . . 1 . . . . . 259 L HD2 . 27561 1 222 . 1 1 259 259 LEU HD23 H 1 0.528 . . 1 . . . . . 259 L HD2 . 27561 1 223 . 1 1 259 259 LEU CD1 C 13 22.902 . . 1 . . . . . 259 L CD1 . 27561 1 224 . 1 1 259 259 LEU CD2 C 13 27.644 . . 1 . . . . . 259 L CD2 . 27561 1 225 . 1 1 260 260 ILE HD11 H 1 0.911 . . 1 . . . . . 260 I HD1 . 27561 1 226 . 1 1 260 260 ILE HD12 H 1 0.911 . . 1 . . . . . 260 I HD1 . 27561 1 227 . 1 1 260 260 ILE HD13 H 1 0.911 . . 1 . . . . . 260 I HD1 . 27561 1 228 . 1 1 260 260 ILE CD1 C 13 12.792 . . 1 . . . . . 260 I CD1 . 27561 1 229 . 1 1 269 269 VAL HG11 H 1 0.155 . . 1 . . . . . 269 V HG1 . 27561 1 230 . 1 1 269 269 VAL HG12 H 1 0.155 . . 1 . . . . . 269 V HG1 . 27561 1 231 . 1 1 269 269 VAL HG13 H 1 0.155 . . 1 . . . . . 269 V HG1 . 27561 1 232 . 1 1 269 269 VAL HG21 H 1 0.878 . . 1 . . . . . 269 V HG2 . 27561 1 233 . 1 1 269 269 VAL HG22 H 1 0.878 . . 1 . . . . . 269 V HG2 . 27561 1 234 . 1 1 269 269 VAL HG23 H 1 0.878 . . 1 . . . . . 269 V HG2 . 27561 1 235 . 1 1 269 269 VAL CG1 C 13 22.148 . . 1 . . . . . 269 V CG1 . 27561 1 236 . 1 1 269 269 VAL CG2 C 13 21.102 . . 1 . . . . . 269 V CG2 . 27561 1 237 . 1 1 270 270 LEU HD11 H 1 1.054 . . 1 . . . . . 270 L HD1 . 27561 1 238 . 1 1 270 270 LEU HD12 H 1 1.054 . . 1 . . . . . 270 L HD1 . 27561 1 239 . 1 1 270 270 LEU HD13 H 1 1.054 . . 1 . . . . . 270 L HD1 . 27561 1 240 . 1 1 270 270 LEU HD21 H 1 0.997 . . 1 . . . . . 270 L HD2 . 27561 1 241 . 1 1 270 270 LEU HD22 H 1 0.997 . . 1 . . . . . 270 L HD2 . 27561 1 242 . 1 1 270 270 LEU HD23 H 1 0.997 . . 1 . . . . . 270 L HD2 . 27561 1 243 . 1 1 270 270 LEU CD1 C 13 25.762 . . 1 . . . . . 270 L CD1 . 27561 1 244 . 1 1 270 270 LEU CD2 C 13 26.900 . . 1 . . . . . 270 L CD2 . 27561 1 245 . 1 1 277 277 ILE HD11 H 1 0.754 . . 1 . . . . . 277 I HD1 . 27561 1 246 . 1 1 277 277 ILE HD12 H 1 0.754 . . 1 . . . . . 277 I HD1 . 27561 1 247 . 1 1 277 277 ILE HD13 H 1 0.754 . . 1 . . . . . 277 I HD1 . 27561 1 248 . 1 1 277 277 ILE CD1 C 13 11.556 . . 1 . . . . . 277 I CD1 . 27561 1 249 . 1 1 287 287 LEU HD11 H 1 0.890 . . 1 . . . . . 287 L HD1 . 27561 1 250 . 1 1 287 287 LEU HD12 H 1 0.890 . . 1 . . . . . 287 L HD1 . 27561 1 251 . 1 1 287 287 LEU HD13 H 1 0.890 . . 1 . . . . . 287 L HD1 . 27561 1 252 . 1 1 287 287 LEU HD21 H 1 0.866 . . 1 . . . . . 287 L HD2 . 27561 1 253 . 1 1 287 287 LEU HD22 H 1 0.866 . . 1 . . . . . 287 L HD2 . 27561 1 254 . 1 1 287 287 LEU HD23 H 1 0.866 . . 1 . . . . . 287 L HD2 . 27561 1 255 . 1 1 287 287 LEU CD1 C 13 23.790 . . 1 . . . . . 287 L CD1 . 27561 1 256 . 1 1 287 287 LEU CD2 C 13 24.668 . . 1 . . . . . 287 L CD2 . 27561 1 257 . 1 1 293 293 ILE HD11 H 1 0.542 . . 1 . . . . . 293 I HD1 . 27561 1 258 . 1 1 293 293 ILE HD12 H 1 0.542 . . 1 . . . . . 293 I HD1 . 27561 1 259 . 1 1 293 293 ILE HD13 H 1 0.542 . . 1 . . . . . 293 I HD1 . 27561 1 260 . 1 1 293 293 ILE CD1 C 13 14.924 . . 1 . . . . . 293 I CD1 . 27561 1 261 . 1 1 298 298 ILE HD11 H 1 0.373 . . 1 . . . . . 298 I HD1 . 27561 1 262 . 1 1 298 298 ILE HD12 H 1 0.373 . . 1 . . . . . 298 I HD1 . 27561 1 263 . 1 1 298 298 ILE HD13 H 1 0.373 . . 1 . . . . . 298 I HD1 . 27561 1 264 . 1 1 298 298 ILE CD1 C 13 13.714 . . 1 . . . . . 298 I CD1 . 27561 1 265 . 1 1 301 301 LEU HD11 H 1 0.638 . . 1 . . . . . 301 L HD1 . 27561 1 266 . 1 1 301 301 LEU HD12 H 1 0.638 . . 1 . . . . . 301 L HD1 . 27561 1 267 . 1 1 301 301 LEU HD13 H 1 0.638 . . 1 . . . . . 301 L HD1 . 27561 1 268 . 1 1 301 301 LEU HD21 H 1 0.589 . . 1 . . . . . 301 L HD2 . 27561 1 269 . 1 1 301 301 LEU HD22 H 1 0.589 . . 1 . . . . . 301 L HD2 . 27561 1 270 . 1 1 301 301 LEU HD23 H 1 0.589 . . 1 . . . . . 301 L HD2 . 27561 1 271 . 1 1 301 301 LEU CD1 C 13 24.755 . . 1 . . . . . 301 L CD1 . 27561 1 272 . 1 1 301 301 LEU CD2 C 13 23.447 . . 1 . . . . . 301 L CD2 . 27561 1 273 . 1 1 306 306 VAL HG11 H 1 0.783 . . 1 . . . . . 306 V HG1 . 27561 1 274 . 1 1 306 306 VAL HG12 H 1 0.783 . . 1 . . . . . 306 V HG1 . 27561 1 275 . 1 1 306 306 VAL HG13 H 1 0.783 . . 1 . . . . . 306 V HG1 . 27561 1 276 . 1 1 306 306 VAL HG21 H 1 0.858 . . 1 . . . . . 306 V HG2 . 27561 1 277 . 1 1 306 306 VAL HG22 H 1 0.858 . . 1 . . . . . 306 V HG2 . 27561 1 278 . 1 1 306 306 VAL HG23 H 1 0.858 . . 1 . . . . . 306 V HG2 . 27561 1 279 . 1 1 306 306 VAL CG1 C 13 20.721 . . 1 . . . . . 306 V CG1 . 27561 1 280 . 1 1 306 306 VAL CG2 C 13 20.723 . . 1 . . . . . 306 V CG2 . 27561 1 281 . 1 1 311 311 LEU HD11 H 1 0.859 . . 1 . . . . . 311 L HD1 . 27561 1 282 . 1 1 311 311 LEU HD12 H 1 0.859 . . 1 . . . . . 311 L HD1 . 27561 1 283 . 1 1 311 311 LEU HD13 H 1 0.859 . . 1 . . . . . 311 L HD1 . 27561 1 284 . 1 1 311 311 LEU HD21 H 1 0.206 . . 1 . . . . . 311 L HD2 . 27561 1 285 . 1 1 311 311 LEU HD22 H 1 0.206 . . 1 . . . . . 311 L HD2 . 27561 1 286 . 1 1 311 311 LEU HD23 H 1 0.206 . . 1 . . . . . 311 L HD2 . 27561 1 287 . 1 1 311 311 LEU CD1 C 13 22.714 . . 1 . . . . . 311 L CD1 . 27561 1 288 . 1 1 311 311 LEU CD2 C 13 24.459 . . 1 . . . . . 311 L CD2 . 27561 1 289 . 1 1 313 313 VAL HG11 H 1 1.119 . . 1 . . . . . 313 V HG1 . 27561 1 290 . 1 1 313 313 VAL HG12 H 1 1.119 . . 1 . . . . . 313 V HG1 . 27561 1 291 . 1 1 313 313 VAL HG13 H 1 1.119 . . 1 . . . . . 313 V HG1 . 27561 1 292 . 1 1 313 313 VAL HG21 H 1 1.220 . . 1 . . . . . 313 V HG2 . 27561 1 293 . 1 1 313 313 VAL HG22 H 1 1.220 . . 1 . . . . . 313 V HG2 . 27561 1 294 . 1 1 313 313 VAL HG23 H 1 1.220 . . 1 . . . . . 313 V HG2 . 27561 1 295 . 1 1 313 313 VAL CG1 C 13 22.187 . . 1 . . . . . 313 V CG1 . 27561 1 296 . 1 1 313 313 VAL CG2 C 13 24.422 . . 1 . . . . . 313 V CG2 . 27561 1 297 . 1 1 319 319 ILE HD11 H 1 0.906 . . 1 . . . . . 319 I HD1 . 27561 1 298 . 1 1 319 319 ILE HD12 H 1 0.906 . . 1 . . . . . 319 I HD1 . 27561 1 299 . 1 1 319 319 ILE HD13 H 1 0.906 . . 1 . . . . . 319 I HD1 . 27561 1 300 . 1 1 319 319 ILE CD1 C 13 12.931 . . 1 . . . . . 319 I CD1 . 27561 1 301 . 1 1 323 323 ILE HD11 H 1 0.199 . . 1 . . . . . 323 I HD1 . 27561 1 302 . 1 1 323 323 ILE HD12 H 1 0.199 . . 1 . . . . . 323 I HD1 . 27561 1 303 . 1 1 323 323 ILE HD13 H 1 0.199 . . 1 . . . . . 323 I HD1 . 27561 1 304 . 1 1 323 323 ILE CD1 C 13 14.612 . . 1 . . . . . 323 I CD1 . 27561 1 stop_ save_