data_27410 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27410 _Entry.Title ; Ile and Met methyl 1H and 13C chemical shifts of DNA polymerase beta, 1-nucleotide gapped double hairpin DNA and dAMPCPP ternary complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-23 _Entry.Accession_date 2018-02-23 _Entry.Last_release_date 2018-02-23 _Entry.Original_release_date 2018-02-23 _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 Eugene DeRose . F. . . 27410 2 Thomas Kirby . W. . . 27410 3 Geoffrey Mueller . A. . . 27410 4 William Beard . A. . . 27410 5 Samuel Wilson . H. . . 27410 6 Robert London . E. . . 27410 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' . 27410 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'London NMR group, NIEHS' . 27410 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27410 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 27410 '1H chemical shifts' 87 27410 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 . . 2018-11-14 2018-02-23 update BMRB 'update entry citation' 27410 1 . . 2018-06-20 2018-02-23 original author 'original release' 27410 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27407 'Ile and Met methyl 1H and 13C chemical shifts of DNA polymerase beta' 27410 BMRB 27409 'Ile and Met methyl 1H and 13C chemical shifts of DNA polymerase beta and 1-nucleotide gapped double hairpin DNA binary complex' 27410 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27410 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29917149 _Citation.Full_citation . _Citation.Title ; Transitions in DNA polymerase beta microsecond-millisecond dynamics related to substrate binding and catalysis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 14 _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 7309 _Citation.Page_last 7322 _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 Eugene DeRose . F. . . 27410 1 2 Thomas Kirby . W. . . 27410 1 3 Geoffrey Mueller . A. . . 27410 1 4 William Beard . A. . . 27410 1 5 Samuel Wilson . H. . . 27410 1 6 Robert London . E. . . 27410 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'micro-millisecond dynamics' 27410 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27410 _Assembly.ID 1 _Assembly.Name 'DNA polymerase beta ternary complex' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 'DNA polymerase beta' 1 $DNA_polymerase_beta_polypeptide A . yes native no no . . . 27410 1 2 'hairpin DNA' 2 $1-nucleotide_gapped_double_hairpin_DNA B . no native no no . . . 27410 1 3 dAMPCPP 3 $dAMPCPP C . no native no no . . . 27410 1 4 'metal ion' 4 $entity_MG D . no native no no . . . 27410 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_polymerase_beta_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode DNA_polymerase_beta_polypeptide _Entity.Entry_ID 27410 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_polymerase_beta_polypeptide _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 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation C267A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'dRP lyase' 27410 1 nucleotidyltransferase 27410 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 . 27410 1 2 . SER . 27410 1 3 . LYS . 27410 1 4 . ARG . 27410 1 5 . LYS . 27410 1 6 . ALA . 27410 1 7 . PRO . 27410 1 8 . GLN . 27410 1 9 . GLU . 27410 1 10 . THR . 27410 1 11 . LEU . 27410 1 12 . ASN . 27410 1 13 . GLY . 27410 1 14 . GLY . 27410 1 15 . ILE . 27410 1 16 . THR . 27410 1 17 . ASP . 27410 1 18 . MET . 27410 1 19 . LEU . 27410 1 20 . VAL . 27410 1 21 . GLU . 27410 1 22 . LEU . 27410 1 23 . ALA . 27410 1 24 . ASN . 27410 1 25 . PHE . 27410 1 26 . GLU . 27410 1 27 . LYS . 27410 1 28 . ASN . 27410 1 29 . VAL . 27410 1 30 . SER . 27410 1 31 . GLN . 27410 1 32 . ALA . 27410 1 33 . ILE . 27410 1 34 . HIS . 27410 1 35 . LYS . 27410 1 36 . TYR . 27410 1 37 . ASN . 27410 1 38 . ALA . 27410 1 39 . TYR . 27410 1 40 . ARG . 27410 1 41 . LYS . 27410 1 42 . ALA . 27410 1 43 . ALA . 27410 1 44 . SER . 27410 1 45 . VAL . 27410 1 46 . ILE . 27410 1 47 . ALA . 27410 1 48 . LYS . 27410 1 49 . TYR . 27410 1 50 . PRO . 27410 1 51 . HIS . 27410 1 52 . LYS . 27410 1 53 . ILE . 27410 1 54 . LYS . 27410 1 55 . SER . 27410 1 56 . GLY . 27410 1 57 . ALA . 27410 1 58 . GLU . 27410 1 59 . ALA . 27410 1 60 . LYS . 27410 1 61 . LYS . 27410 1 62 . LEU . 27410 1 63 . PRO . 27410 1 64 . GLY . 27410 1 65 . VAL . 27410 1 66 . GLY . 27410 1 67 . THR . 27410 1 68 . LYS . 27410 1 69 . ILE . 27410 1 70 . ALA . 27410 1 71 . GLU . 27410 1 72 . LYS . 27410 1 73 . ILE . 27410 1 74 . ASP . 27410 1 75 . GLU . 27410 1 76 . PHE . 27410 1 77 . LEU . 27410 1 78 . ALA . 27410 1 79 . THR . 27410 1 80 . GLY . 27410 1 81 . LYS . 27410 1 82 . LEU . 27410 1 83 . ARG . 27410 1 84 . LYS . 27410 1 85 . LEU . 27410 1 86 . GLU . 27410 1 87 . LYS . 27410 1 88 . ILE . 27410 1 89 . ARG . 27410 1 90 . GLN . 27410 1 91 . ASP . 27410 1 92 . ASP . 27410 1 93 . THR . 27410 1 94 . SER . 27410 1 95 . SER . 27410 1 96 . SER . 27410 1 97 . ILE . 27410 1 98 . ASN . 27410 1 99 . PHE . 27410 1 100 . LEU . 27410 1 101 . THR . 27410 1 102 . ARG . 27410 1 103 . VAL . 27410 1 104 . THR . 27410 1 105 . GLY . 27410 1 106 . ILE . 27410 1 107 . GLY . 27410 1 108 . PRO . 27410 1 109 . SER . 27410 1 110 . ALA . 27410 1 111 . ALA . 27410 1 112 . ARG . 27410 1 113 . LYS . 27410 1 114 . LEU . 27410 1 115 . VAL . 27410 1 116 . ASP . 27410 1 117 . GLU . 27410 1 118 . GLY . 27410 1 119 . ILE . 27410 1 120 . LYS . 27410 1 121 . THR . 27410 1 122 . LEU . 27410 1 123 . GLU . 27410 1 124 . ASP . 27410 1 125 . LEU . 27410 1 126 . ARG . 27410 1 127 . LYS . 27410 1 128 . ASN . 27410 1 129 . GLU . 27410 1 130 . ASP . 27410 1 131 . LYS . 27410 1 132 . LEU . 27410 1 133 . ASN . 27410 1 134 . HIS . 27410 1 135 . HIS . 27410 1 136 . GLN . 27410 1 137 . ARG . 27410 1 138 . ILE . 27410 1 139 . GLY . 27410 1 140 . LEU . 27410 1 141 . LYS . 27410 1 142 . TYR . 27410 1 143 . PHE . 27410 1 144 . GLU . 27410 1 145 . ASP . 27410 1 146 . PHE . 27410 1 147 . GLU . 27410 1 148 . LYS . 27410 1 149 . ARG . 27410 1 150 . ILE . 27410 1 151 . PRO . 27410 1 152 . ARG . 27410 1 153 . GLU . 27410 1 154 . GLU . 27410 1 155 . MET . 27410 1 156 . LEU . 27410 1 157 . GLN . 27410 1 158 . MET . 27410 1 159 . GLN . 27410 1 160 . ASP . 27410 1 161 . ILE . 27410 1 162 . VAL . 27410 1 163 . LEU . 27410 1 164 . ASN . 27410 1 165 . GLU . 27410 1 166 . VAL . 27410 1 167 . LYS . 27410 1 168 . LYS . 27410 1 169 . LEU . 27410 1 170 . ASP . 27410 1 171 . PRO . 27410 1 172 . GLU . 27410 1 173 . TYR . 27410 1 174 . ILE . 27410 1 175 . ALA . 27410 1 176 . THR . 27410 1 177 . VAL . 27410 1 178 . CYS . 27410 1 179 . GLY . 27410 1 180 . SER . 27410 1 181 . PHE . 27410 1 182 . ARG . 27410 1 183 . ARG . 27410 1 184 . GLY . 27410 1 185 . ALA . 27410 1 186 . GLU . 27410 1 187 . SER . 27410 1 188 . SER . 27410 1 189 . GLY . 27410 1 190 . ASP . 27410 1 191 . MET . 27410 1 192 . ASP . 27410 1 193 . VAL . 27410 1 194 . LEU . 27410 1 195 . LEU . 27410 1 196 . THR . 27410 1 197 . HIS . 27410 1 198 . PRO . 27410 1 199 . ASN . 27410 1 200 . PHE . 27410 1 201 . THR . 27410 1 202 . SER . 27410 1 203 . GLU . 27410 1 204 . SER . 27410 1 205 . SER . 27410 1 206 . LYS . 27410 1 207 . GLN . 27410 1 208 . PRO . 27410 1 209 . LYS . 27410 1 210 . LEU . 27410 1 211 . LEU . 27410 1 212 . HIS . 27410 1 213 . ARG . 27410 1 214 . VAL . 27410 1 215 . VAL . 27410 1 216 . GLU . 27410 1 217 . GLN . 27410 1 218 . LEU . 27410 1 219 . GLN . 27410 1 220 . LYS . 27410 1 221 . VAL . 27410 1 222 . ARG . 27410 1 223 . PHE . 27410 1 224 . ILE . 27410 1 225 . THR . 27410 1 226 . ASP . 27410 1 227 . THR . 27410 1 228 . LEU . 27410 1 229 . SER . 27410 1 230 . LYS . 27410 1 231 . GLY . 27410 1 232 . GLU . 27410 1 233 . THR . 27410 1 234 . LYS . 27410 1 235 . PHE . 27410 1 236 . MET . 27410 1 237 . GLY . 27410 1 238 . VAL . 27410 1 239 . CYS . 27410 1 240 . GLN . 27410 1 241 . LEU . 27410 1 242 . PRO . 27410 1 243 . SER . 27410 1 244 . GLU . 27410 1 245 . ASN . 27410 1 246 . ASP . 27410 1 247 . GLU . 27410 1 248 . ASN . 27410 1 249 . GLU . 27410 1 250 . TYR . 27410 1 251 . PRO . 27410 1 252 . HIS . 27410 1 253 . ARG . 27410 1 254 . ARG . 27410 1 255 . ILE . 27410 1 256 . ASP . 27410 1 257 . ILE . 27410 1 258 . ARG . 27410 1 259 . LEU . 27410 1 260 . ILE . 27410 1 261 . PRO . 27410 1 262 . LYS . 27410 1 263 . ASP . 27410 1 264 . GLN . 27410 1 265 . TYR . 27410 1 266 . TYR . 27410 1 267 . ALA . 27410 1 268 . GLY . 27410 1 269 . VAL . 27410 1 270 . LEU . 27410 1 271 . TYR . 27410 1 272 . PHE . 27410 1 273 . THR . 27410 1 274 . GLY . 27410 1 275 . SER . 27410 1 276 . ASP . 27410 1 277 . ILE . 27410 1 278 . PHE . 27410 1 279 . ASN . 27410 1 280 . LYS . 27410 1 281 . ASN . 27410 1 282 . MET . 27410 1 283 . ARG . 27410 1 284 . ALA . 27410 1 285 . HIS . 27410 1 286 . ALA . 27410 1 287 . LEU . 27410 1 288 . GLU . 27410 1 289 . LYS . 27410 1 290 . GLY . 27410 1 291 . PHE . 27410 1 292 . THR . 27410 1 293 . ILE . 27410 1 294 . ASN . 27410 1 295 . GLU . 27410 1 296 . TYR . 27410 1 297 . THR . 27410 1 298 . ILE . 27410 1 299 . ARG . 27410 1 300 . PRO . 27410 1 301 . LEU . 27410 1 302 . GLY . 27410 1 303 . VAL . 27410 1 304 . THR . 27410 1 305 . GLY . 27410 1 306 . VAL . 27410 1 307 . ALA . 27410 1 308 . GLY . 27410 1 309 . GLU . 27410 1 310 . PRO . 27410 1 311 . LEU . 27410 1 312 . PRO . 27410 1 313 . VAL . 27410 1 314 . ASP . 27410 1 315 . SER . 27410 1 316 . GLU . 27410 1 317 . GLN . 27410 1 318 . ASP . 27410 1 319 . ILE . 27410 1 320 . PHE . 27410 1 321 . ASP . 27410 1 322 . TYR . 27410 1 323 . ILE . 27410 1 324 . GLN . 27410 1 325 . TRP . 27410 1 326 . ARG . 27410 1 327 . TYR . 27410 1 328 . ARG . 27410 1 329 . GLU . 27410 1 330 . PRO . 27410 1 331 . LYS . 27410 1 332 . ASP . 27410 1 333 . ARG . 27410 1 334 . SER . 27410 1 335 . GLU . 27410 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 27410 1 . SER 2 2 27410 1 . LYS 3 3 27410 1 . ARG 4 4 27410 1 . LYS 5 5 27410 1 . ALA 6 6 27410 1 . PRO 7 7 27410 1 . GLN 8 8 27410 1 . GLU 9 9 27410 1 . THR 10 10 27410 1 . LEU 11 11 27410 1 . ASN 12 12 27410 1 . GLY 13 13 27410 1 . GLY 14 14 27410 1 . ILE 15 15 27410 1 . THR 16 16 27410 1 . ASP 17 17 27410 1 . MET 18 18 27410 1 . LEU 19 19 27410 1 . VAL 20 20 27410 1 . GLU 21 21 27410 1 . LEU 22 22 27410 1 . ALA 23 23 27410 1 . ASN 24 24 27410 1 . PHE 25 25 27410 1 . GLU 26 26 27410 1 . LYS 27 27 27410 1 . ASN 28 28 27410 1 . VAL 29 29 27410 1 . SER 30 30 27410 1 . GLN 31 31 27410 1 . ALA 32 32 27410 1 . ILE 33 33 27410 1 . HIS 34 34 27410 1 . LYS 35 35 27410 1 . TYR 36 36 27410 1 . ASN 37 37 27410 1 . ALA 38 38 27410 1 . TYR 39 39 27410 1 . ARG 40 40 27410 1 . LYS 41 41 27410 1 . ALA 42 42 27410 1 . ALA 43 43 27410 1 . SER 44 44 27410 1 . VAL 45 45 27410 1 . ILE 46 46 27410 1 . ALA 47 47 27410 1 . LYS 48 48 27410 1 . TYR 49 49 27410 1 . PRO 50 50 27410 1 . HIS 51 51 27410 1 . LYS 52 52 27410 1 . ILE 53 53 27410 1 . LYS 54 54 27410 1 . SER 55 55 27410 1 . GLY 56 56 27410 1 . ALA 57 57 27410 1 . GLU 58 58 27410 1 . ALA 59 59 27410 1 . LYS 60 60 27410 1 . LYS 61 61 27410 1 . LEU 62 62 27410 1 . PRO 63 63 27410 1 . GLY 64 64 27410 1 . VAL 65 65 27410 1 . GLY 66 66 27410 1 . THR 67 67 27410 1 . LYS 68 68 27410 1 . ILE 69 69 27410 1 . ALA 70 70 27410 1 . GLU 71 71 27410 1 . LYS 72 72 27410 1 . ILE 73 73 27410 1 . ASP 74 74 27410 1 . GLU 75 75 27410 1 . PHE 76 76 27410 1 . LEU 77 77 27410 1 . ALA 78 78 27410 1 . THR 79 79 27410 1 . GLY 80 80 27410 1 . LYS 81 81 27410 1 . LEU 82 82 27410 1 . ARG 83 83 27410 1 . LYS 84 84 27410 1 . LEU 85 85 27410 1 . GLU 86 86 27410 1 . LYS 87 87 27410 1 . ILE 88 88 27410 1 . ARG 89 89 27410 1 . GLN 90 90 27410 1 . ASP 91 91 27410 1 . ASP 92 92 27410 1 . THR 93 93 27410 1 . SER 94 94 27410 1 . SER 95 95 27410 1 . SER 96 96 27410 1 . ILE 97 97 27410 1 . ASN 98 98 27410 1 . PHE 99 99 27410 1 . LEU 100 100 27410 1 . THR 101 101 27410 1 . ARG 102 102 27410 1 . VAL 103 103 27410 1 . THR 104 104 27410 1 . GLY 105 105 27410 1 . ILE 106 106 27410 1 . GLY 107 107 27410 1 . PRO 108 108 27410 1 . SER 109 109 27410 1 . ALA 110 110 27410 1 . ALA 111 111 27410 1 . ARG 112 112 27410 1 . LYS 113 113 27410 1 . LEU 114 114 27410 1 . VAL 115 115 27410 1 . ASP 116 116 27410 1 . GLU 117 117 27410 1 . GLY 118 118 27410 1 . ILE 119 119 27410 1 . LYS 120 120 27410 1 . THR 121 121 27410 1 . LEU 122 122 27410 1 . GLU 123 123 27410 1 . ASP 124 124 27410 1 . LEU 125 125 27410 1 . ARG 126 126 27410 1 . LYS 127 127 27410 1 . ASN 128 128 27410 1 . GLU 129 129 27410 1 . ASP 130 130 27410 1 . LYS 131 131 27410 1 . LEU 132 132 27410 1 . ASN 133 133 27410 1 . HIS 134 134 27410 1 . HIS 135 135 27410 1 . GLN 136 136 27410 1 . ARG 137 137 27410 1 . ILE 138 138 27410 1 . GLY 139 139 27410 1 . LEU 140 140 27410 1 . LYS 141 141 27410 1 . TYR 142 142 27410 1 . PHE 143 143 27410 1 . GLU 144 144 27410 1 . ASP 145 145 27410 1 . PHE 146 146 27410 1 . GLU 147 147 27410 1 . LYS 148 148 27410 1 . ARG 149 149 27410 1 . ILE 150 150 27410 1 . PRO 151 151 27410 1 . ARG 152 152 27410 1 . GLU 153 153 27410 1 . GLU 154 154 27410 1 . MET 155 155 27410 1 . LEU 156 156 27410 1 . GLN 157 157 27410 1 . MET 158 158 27410 1 . GLN 159 159 27410 1 . ASP 160 160 27410 1 . ILE 161 161 27410 1 . VAL 162 162 27410 1 . LEU 163 163 27410 1 . ASN 164 164 27410 1 . GLU 165 165 27410 1 . VAL 166 166 27410 1 . LYS 167 167 27410 1 . LYS 168 168 27410 1 . LEU 169 169 27410 1 . ASP 170 170 27410 1 . PRO 171 171 27410 1 . GLU 172 172 27410 1 . TYR 173 173 27410 1 . ILE 174 174 27410 1 . ALA 175 175 27410 1 . THR 176 176 27410 1 . VAL 177 177 27410 1 . CYS 178 178 27410 1 . GLY 179 179 27410 1 . SER 180 180 27410 1 . PHE 181 181 27410 1 . ARG 182 182 27410 1 . ARG 183 183 27410 1 . GLY 184 184 27410 1 . ALA 185 185 27410 1 . GLU 186 186 27410 1 . SER 187 187 27410 1 . SER 188 188 27410 1 . GLY 189 189 27410 1 . ASP 190 190 27410 1 . MET 191 191 27410 1 . ASP 192 192 27410 1 . VAL 193 193 27410 1 . LEU 194 194 27410 1 . LEU 195 195 27410 1 . THR 196 196 27410 1 . HIS 197 197 27410 1 . PRO 198 198 27410 1 . ASN 199 199 27410 1 . PHE 200 200 27410 1 . THR 201 201 27410 1 . SER 202 202 27410 1 . GLU 203 203 27410 1 . SER 204 204 27410 1 . SER 205 205 27410 1 . LYS 206 206 27410 1 . GLN 207 207 27410 1 . PRO 208 208 27410 1 . LYS 209 209 27410 1 . LEU 210 210 27410 1 . LEU 211 211 27410 1 . HIS 212 212 27410 1 . ARG 213 213 27410 1 . VAL 214 214 27410 1 . VAL 215 215 27410 1 . GLU 216 216 27410 1 . GLN 217 217 27410 1 . LEU 218 218 27410 1 . GLN 219 219 27410 1 . LYS 220 220 27410 1 . VAL 221 221 27410 1 . ARG 222 222 27410 1 . PHE 223 223 27410 1 . ILE 224 224 27410 1 . THR 225 225 27410 1 . ASP 226 226 27410 1 . THR 227 227 27410 1 . LEU 228 228 27410 1 . SER 229 229 27410 1 . LYS 230 230 27410 1 . GLY 231 231 27410 1 . GLU 232 232 27410 1 . THR 233 233 27410 1 . LYS 234 234 27410 1 . PHE 235 235 27410 1 . MET 236 236 27410 1 . GLY 237 237 27410 1 . VAL 238 238 27410 1 . CYS 239 239 27410 1 . GLN 240 240 27410 1 . LEU 241 241 27410 1 . PRO 242 242 27410 1 . SER 243 243 27410 1 . GLU 244 244 27410 1 . ASN 245 245 27410 1 . ASP 246 246 27410 1 . GLU 247 247 27410 1 . ASN 248 248 27410 1 . GLU 249 249 27410 1 . TYR 250 250 27410 1 . PRO 251 251 27410 1 . HIS 252 252 27410 1 . ARG 253 253 27410 1 . ARG 254 254 27410 1 . ILE 255 255 27410 1 . ASP 256 256 27410 1 . ILE 257 257 27410 1 . ARG 258 258 27410 1 . LEU 259 259 27410 1 . ILE 260 260 27410 1 . PRO 261 261 27410 1 . LYS 262 262 27410 1 . ASP 263 263 27410 1 . GLN 264 264 27410 1 . TYR 265 265 27410 1 . TYR 266 266 27410 1 . ALA 267 267 27410 1 . GLY 268 268 27410 1 . VAL 269 269 27410 1 . LEU 270 270 27410 1 . TYR 271 271 27410 1 . PHE 272 272 27410 1 . THR 273 273 27410 1 . GLY 274 274 27410 1 . SER 275 275 27410 1 . ASP 276 276 27410 1 . ILE 277 277 27410 1 . PHE 278 278 27410 1 . ASN 279 279 27410 1 . LYS 280 280 27410 1 . ASN 281 281 27410 1 . MET 282 282 27410 1 . ARG 283 283 27410 1 . ALA 284 284 27410 1 . HIS 285 285 27410 1 . ALA 286 286 27410 1 . LEU 287 287 27410 1 . GLU 288 288 27410 1 . LYS 289 289 27410 1 . GLY 290 290 27410 1 . PHE 291 291 27410 1 . THR 292 292 27410 1 . ILE 293 293 27410 1 . ASN 294 294 27410 1 . GLU 295 295 27410 1 . TYR 296 296 27410 1 . THR 297 297 27410 1 . ILE 298 298 27410 1 . ARG 299 299 27410 1 . PRO 300 300 27410 1 . LEU 301 301 27410 1 . GLY 302 302 27410 1 . VAL 303 303 27410 1 . THR 304 304 27410 1 . GLY 305 305 27410 1 . VAL 306 306 27410 1 . ALA 307 307 27410 1 . GLY 308 308 27410 1 . GLU 309 309 27410 1 . PRO 310 310 27410 1 . LEU 311 311 27410 1 . PRO 312 312 27410 1 . VAL 313 313 27410 1 . ASP 314 314 27410 1 . SER 315 315 27410 1 . GLU 316 316 27410 1 . GLN 317 317 27410 1 . ASP 318 318 27410 1 . ILE 319 319 27410 1 . PHE 320 320 27410 1 . ASP 321 321 27410 1 . TYR 322 322 27410 1 . ILE 323 323 27410 1 . GLN 324 324 27410 1 . TRP 325 325 27410 1 . ARG 326 326 27410 1 . TYR 327 327 27410 1 . ARG 328 328 27410 1 . GLU 329 329 27410 1 . PRO 330 330 27410 1 . LYS 331 331 27410 1 . ASP 332 332 27410 1 . ARG 333 333 27410 1 . SER 334 334 27410 1 . GLU 335 335 27410 1 stop_ save_ save_1-nucleotide_gapped_double_hairpin_DNA _Entity.Sf_category entity _Entity.Sf_framecode 1-nucleotide_gapped_double_hairpin_DNA _Entity.Entry_ID 27410 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 1-nucleotide_gapped_double_hairpin_DNA _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 ; GGCGAAGCCTGGTGCGAAGC ACC ; _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 23 _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 . 27410 2 2 . DG . 27410 2 3 . DC . 27410 2 4 . DG . 27410 2 5 . DA . 27410 2 6 . DA . 27410 2 7 . DG . 27410 2 8 . DC . 27410 2 9 . DC . 27410 2 10 . DT . 27410 2 11 . DG . 27410 2 12 . DG . 27410 2 13 . DT . 27410 2 14 . DG . 27410 2 15 . DC . 27410 2 16 . DG . 27410 2 17 . DA . 27410 2 18 . DA . 27410 2 19 . DG . 27410 2 20 . DC . 27410 2 21 . DA . 27410 2 22 . DC . 27410 2 23 . DC . 27410 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 . DG 1 1 27410 2 . DG 2 2 27410 2 . DC 3 3 27410 2 . DG 4 4 27410 2 . DA 5 5 27410 2 . DA 6 6 27410 2 . DG 7 7 27410 2 . DC 8 8 27410 2 . DC 9 9 27410 2 . DT 10 10 27410 2 . DG 11 11 27410 2 . DG 12 12 27410 2 . DT 13 13 27410 2 . DG 14 14 27410 2 . DC 15 15 27410 2 . DG 16 16 27410 2 . DA 17 17 27410 2 . DA 18 18 27410 2 . DG 19 19 27410 2 . DC 20 20 27410 2 . DA 21 21 27410 2 . DC 22 22 27410 2 . DC 23 23 27410 2 stop_ save_ save_dAMPCPP _Entity.Sf_category entity _Entity.Sf_framecode dAMPCPP _Entity.Entry_ID 27410 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name dAMPCPP _Entity.Type 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 ; X ; _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 . _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 . X . 27410 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 . X 1 1 27410 3 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 27410 _Entity.ID 4 _Entity.BMRB_code MG _Entity.Name entity_MG _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _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 'MAGNESIUM ION' BMRB 27410 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 27410 4 MG 'Three letter code' 27410 4 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 MG $chem_comp_MG 27410 4 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 27410 _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_polypeptide . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 27410 1 2 2 $1-nucleotide_gapped_double_hairpin_DNA . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 27410 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 27410 _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_polypeptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET30 . . . 27410 1 2 2 $1-nucleotide_gapped_double_hairpin_DNA . 'chemical synthesis' . . . . . . . . . . . . . . . . 27410 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 27410 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _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/Mg/q+2 InChI InChI 1.03 27410 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 27410 MG [Mg++] SMILES CACTVS 3.341 27410 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 27410 MG [Mg+2] SMILES ACDLabs 10.04 27410 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 27410 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27410 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 27410 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27410 MG 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 MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27410 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27410 _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 polypeptide' 'Ile CD1-[13CH3],Leu,Val-[13CH3,12CD3],[U-13C; U-15N; U-2H]' . . 1 $DNA_polymerase_beta_polypeptide . . 400 . . uM . . . . 27410 1 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 27410 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27410 1 4 'sodium azide' 'natural abundance' . . . . . . 10 . . mM . . . . 27410 1 5 DSS 'natural abundance' . . . . . . 80 . . uM . . . . 27410 1 6 '1-nucleotide gapped double hairpin DNA' 'natural abundance' . . 2 $1-nucleotide_gapped_double_hairpin_DNA . . 453 . . uM . . . . 27410 1 7 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 27410 1 8 dAMPCPP 'natural abundance' . . 3 $dAMPCPP . . 600 . . uM . . . . 27410 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27410 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 polypeptide' 'Ile CD1-[13CH3],Leu,Val-[13CH3,12CD3],Met-[13CH3],[U-15N; U-2H]' . . 1 $DNA_polymerase_beta_polypeptide . . 200 . . uM . . . . 27410 2 2 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27410 2 3 TRIS '[U-100% 2H]' . . . . . . 40 . . mM . . . . 27410 2 4 CDTA 'natural abundance' . . . . . . 1 . . mM . . . . 27410 2 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27410 2 6 'AEBSF protease inhibitor' 'natural abundance' . . . . . . 0.1 . . mM . . . . 27410 2 7 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 27410 2 8 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 27410 2 9 '1-nucleotide gapped double hairpin DNA' 'natural abundance' . . 2 $1-nucleotide_gapped_double_hairpin_DNA . . 220 . . uM . . . . 27410 2 10 MgCl2 'natural abundance' . . . . . . 5 . . mM . . . . 27410 2 11 dAMPCPP 'natural abundance' . . 3 $dAMPCPP . . 280 . . mM . . . . 27410 2 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 27410 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27410 1 pH 6.7 . pH 27410 1 pressure 1 . atm 27410 1 temperature 308 . K 27410 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 27410 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 27410 2 pH 7.6 . pH 27410 2 pressure 1 . atm 27410 2 temperature 308 . K 27410 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27410 _Software.ID 1 _Software.Type . _Software.Name VNMRJ _Software.Version 4.2/2.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Agilent/Varian . . 27410 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27410 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27410 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27410 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27410 2 stop_ save_ save_NMRViewJ _Software.Sf_category software _Software.Sf_framecode NMRViewJ _Software.Entry_ID 27410 _Software.ID 3 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27410 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27410 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27410 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27410 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 27410 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 27410 _NMR_spectrometer.ID 4 _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 27410 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Agilent DD2 . 800 . . . 27410 1 2 spectrometer_2 Agilent DD2 . 600 . . . 27410 1 3 spectrometer_3 Varian INOVA . 800 . . . 27410 1 4 spectrometer_4 Varian INOVA . 600 . . . 27410 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 27410 _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 HMQC methyl' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 27410 1 2 '2D 1H-13C HMQC methyl' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 27410 1 3 '2D 1H-13C-HMQC methyl' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27410 1 4 '2D 1H-13C-HMQC methyl' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27410 1 5 '3D HMCM[CG]CBCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 27410 1 6 '3D HMCM(CGCBCA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 27410 1 7 '4D methyl 1H-13C-13C-1H NOESY/3D F2F3F4 cube' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27410 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 27410 _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 . . . . . 27410 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27410 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 27410 _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 HMQC methyl' . . . 27410 1 3 '2D 1H-13C-HMQC methyl' . . . 27410 1 5 '3D HMCM[CG]CBCA' . . . 27410 1 6 '3D HMCM(CGCBCA)CO' . . . 27410 1 7 '4D methyl 1H-13C-13C-1H NOESY/3D F2F3F4 cube' . . . 27410 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 $VNMRJ . . 27410 1 2 $NMRPipe . . 27410 1 3 $NMRViewJ . . 27410 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 15 15 ILE HD11 H 1 0.988 0.05 . 1 . . . . . 15 ILE MD . 27410 1 2 . 1 1 15 15 ILE HD12 H 1 0.988 0.05 . 1 . . . . . 15 ILE MD . 27410 1 3 . 1 1 15 15 ILE HD13 H 1 0.988 0.05 . 1 . . . . . 15 ILE MD . 27410 1 4 . 1 1 15 15 ILE CD1 C 13 14.839 0.2 . 1 . . . . . 15 ILE CD1 . 27410 1 5 . 1 1 18 18 MET HE1 H 1 1.669 0.05 . 1 . . . . . 18 MET ME . 27410 1 6 . 1 1 18 18 MET HE2 H 1 1.669 0.05 . 1 . . . . . 18 MET ME . 27410 1 7 . 1 1 18 18 MET HE3 H 1 1.669 0.05 . 1 . . . . . 18 MET ME . 27410 1 8 . 1 1 18 18 MET CE C 13 16.335 0.2 . 1 . . . . . 18 MET CE . 27410 1 9 . 1 1 33 33 ILE HD11 H 1 0.696 0.05 . 1 . . . . . 33 ILE MD . 27410 1 10 . 1 1 33 33 ILE HD12 H 1 0.696 0.05 . 1 . . . . . 33 ILE MD . 27410 1 11 . 1 1 33 33 ILE HD13 H 1 0.696 0.05 . 1 . . . . . 33 ILE MD . 27410 1 12 . 1 1 33 33 ILE CD1 C 13 12.989 0.2 . 1 . . . . . 33 ILE CD1 . 27410 1 13 . 1 1 46 46 ILE HD11 H 1 0.589 0.05 . 1 . . . . . 46 ILE MD . 27410 1 14 . 1 1 46 46 ILE HD12 H 1 0.589 0.05 . 1 . . . . . 46 ILE MD . 27410 1 15 . 1 1 46 46 ILE HD13 H 1 0.589 0.05 . 1 . . . . . 46 ILE MD . 27410 1 16 . 1 1 46 46 ILE CD1 C 13 13.586 0.2 . 1 . . . . . 46 ILE CD1 . 27410 1 17 . 1 1 53 53 ILE HD11 H 1 0.694 0.05 . 1 . . . . . 53 ILE MD . 27410 1 18 . 1 1 53 53 ILE HD12 H 1 0.694 0.05 . 1 . . . . . 53 ILE MD . 27410 1 19 . 1 1 53 53 ILE HD13 H 1 0.694 0.05 . 1 . . . . . 53 ILE MD . 27410 1 20 . 1 1 53 53 ILE CD1 C 13 13.315 0.2 . 1 . . . . . 53 ILE CD1 . 27410 1 21 . 1 1 69 69 ILE HD11 H 1 0.772 0.05 . 1 . . . . . 69 ILE MD . 27410 1 22 . 1 1 69 69 ILE HD12 H 1 0.772 0.05 . 1 . . . . . 69 ILE MD . 27410 1 23 . 1 1 69 69 ILE HD13 H 1 0.772 0.05 . 1 . . . . . 69 ILE MD . 27410 1 24 . 1 1 69 69 ILE CD1 C 13 13.947 0.2 . 1 . . . . . 69 ILE CD1 . 27410 1 25 . 1 1 73 73 ILE HD11 H 1 0.676 0.05 . 1 . . . . . 73 ILE MD . 27410 1 26 . 1 1 73 73 ILE HD12 H 1 0.676 0.05 . 1 . . . . . 73 ILE MD . 27410 1 27 . 1 1 73 73 ILE HD13 H 1 0.676 0.05 . 1 . . . . . 73 ILE MD . 27410 1 28 . 1 1 73 73 ILE CD1 C 13 15.004 0.2 . 1 . . . . . 73 ILE CD1 . 27410 1 29 . 1 1 88 88 ILE HD11 H 1 0.049 0.05 . 1 . . . . . 88 ILE MD . 27410 1 30 . 1 1 88 88 ILE HD12 H 1 0.049 0.05 . 1 . . . . . 88 ILE MD . 27410 1 31 . 1 1 88 88 ILE HD13 H 1 0.049 0.05 . 1 . . . . . 88 ILE MD . 27410 1 32 . 1 1 88 88 ILE CD1 C 13 13.973 0.2 . 1 . . . . . 88 ILE CD1 . 27410 1 33 . 1 1 97 97 ILE HD11 H 1 0.859 0.05 . 1 . . . . . 97 ILE MD . 27410 1 34 . 1 1 97 97 ILE HD12 H 1 0.859 0.05 . 1 . . . . . 97 ILE MD . 27410 1 35 . 1 1 97 97 ILE HD13 H 1 0.859 0.05 . 1 . . . . . 97 ILE MD . 27410 1 36 . 1 1 97 97 ILE CD1 C 13 13.916 0.2 . 1 . . . . . 97 ILE CD1 . 27410 1 37 . 1 1 106 106 ILE HD11 H 1 0.637 0.05 . 1 . . . . . 106 ILE MD . 27410 1 38 . 1 1 106 106 ILE HD12 H 1 0.637 0.05 . 1 . . . . . 106 ILE MD . 27410 1 39 . 1 1 106 106 ILE HD13 H 1 0.637 0.05 . 1 . . . . . 106 ILE MD . 27410 1 40 . 1 1 106 106 ILE CD1 C 13 11.853 0.2 . 1 . . . . . 106 ILE CD1 . 27410 1 41 . 1 1 119 119 ILE HD11 H 1 0.714 0.05 . 1 . . . . . 119 ILE MD . 27410 1 42 . 1 1 119 119 ILE HD12 H 1 0.714 0.05 . 1 . . . . . 119 ILE MD . 27410 1 43 . 1 1 119 119 ILE HD13 H 1 0.714 0.05 . 1 . . . . . 119 ILE MD . 27410 1 44 . 1 1 119 119 ILE CD1 C 13 14.054 0.2 . 1 . . . . . 119 ILE CD1 . 27410 1 45 . 1 1 138 138 ILE HD11 H 1 0.537 0.05 . 1 . . . . . 138 ILE MD . 27410 1 46 . 1 1 138 138 ILE HD12 H 1 0.537 0.05 . 1 . . . . . 138 ILE MD . 27410 1 47 . 1 1 138 138 ILE HD13 H 1 0.537 0.05 . 1 . . . . . 138 ILE MD . 27410 1 48 . 1 1 138 138 ILE CD1 C 13 10.184 0.2 . 1 . . . . . 138 ILE CD1 . 27410 1 49 . 1 1 150 150 ILE HD11 H 1 0.596 0.05 . 1 . . . . . 150 ILE MD . 27410 1 50 . 1 1 150 150 ILE HD12 H 1 0.596 0.05 . 1 . . . . . 150 ILE MD . 27410 1 51 . 1 1 150 150 ILE HD13 H 1 0.596 0.05 . 1 . . . . . 150 ILE MD . 27410 1 52 . 1 1 150 150 ILE CD1 C 13 13.050 0.2 . 1 . . . . . 150 ILE CD1 . 27410 1 53 . 1 1 155 155 MET HE1 H 1 2.017 0.05 . 1 . . . . . 155 MET ME . 27410 1 54 . 1 1 155 155 MET HE2 H 1 2.017 0.05 . 1 . . . . . 155 MET ME . 27410 1 55 . 1 1 155 155 MET HE3 H 1 2.017 0.05 . 1 . . . . . 155 MET ME . 27410 1 56 . 1 1 155 155 MET CE C 13 17.707 0.2 . 1 . . . . . 155 MET CE . 27410 1 57 . 1 1 158 158 MET HE1 H 1 2.042 0.05 . 1 . . . . . 158 MET ME . 27410 1 58 . 1 1 158 158 MET HE2 H 1 2.042 0.05 . 1 . . . . . 158 MET ME . 27410 1 59 . 1 1 158 158 MET HE3 H 1 2.042 0.05 . 1 . . . . . 158 MET ME . 27410 1 60 . 1 1 158 158 MET CE C 13 17.485 0.2 . 1 . . . . . 158 MET CE . 27410 1 61 . 1 1 161 161 ILE HD11 H 1 0.651 0.05 . 1 . . . . . 161 ILE MD . 27410 1 62 . 1 1 161 161 ILE HD12 H 1 0.651 0.05 . 1 . . . . . 161 ILE MD . 27410 1 63 . 1 1 161 161 ILE HD13 H 1 0.651 0.05 . 1 . . . . . 161 ILE MD . 27410 1 64 . 1 1 161 161 ILE CD1 C 13 14.042 0.2 . 1 . . . . . 161 ILE CD1 . 27410 1 65 . 1 1 174 174 ILE HD11 H 1 0.592 0.05 . 1 . . . . . 174 ILE MD . 27410 1 66 . 1 1 174 174 ILE HD12 H 1 0.592 0.05 . 1 . . . . . 174 ILE MD . 27410 1 67 . 1 1 174 174 ILE HD13 H 1 0.592 0.05 . 1 . . . . . 174 ILE MD . 27410 1 68 . 1 1 174 174 ILE CD1 C 13 13.141 0.2 . 1 . . . . . 174 ILE CD1 . 27410 1 69 . 1 1 191 191 MET HE1 H 1 1.815 0.05 . 1 . . . . . 191 MET ME . 27410 1 70 . 1 1 191 191 MET HE2 H 1 1.815 0.05 . 1 . . . . . 191 MET ME . 27410 1 71 . 1 1 191 191 MET HE3 H 1 1.815 0.05 . 1 . . . . . 191 MET ME . 27410 1 72 . 1 1 191 191 MET CE C 13 18.450 0.2 . 1 . . . . . 191 MET CE . 27410 1 73 . 1 1 224 224 ILE HD11 H 1 0.724 0.05 . 1 . . . . . 224 ILE MD . 27410 1 74 . 1 1 224 224 ILE HD12 H 1 0.724 0.05 . 1 . . . . . 224 ILE MD . 27410 1 75 . 1 1 224 224 ILE HD13 H 1 0.724 0.05 . 1 . . . . . 224 ILE MD . 27410 1 76 . 1 1 224 224 ILE CD1 C 13 14.023 0.2 . 1 . . . . . 224 ILE CD1 . 27410 1 77 . 1 1 236 236 MET HE1 H 1 2.106 0.05 . 1 . . . . . 236 MET ME . 27410 1 78 . 1 1 236 236 MET HE2 H 1 2.106 0.05 . 1 . . . . . 236 MET ME . 27410 1 79 . 1 1 236 236 MET HE3 H 1 2.106 0.05 . 1 . . . . . 236 MET ME . 27410 1 80 . 1 1 236 236 MET CE C 13 16.440 0.2 . 1 . . . . . 236 MET CE . 27410 1 81 . 1 1 255 255 ILE HD11 H 1 0.829 0.05 . 1 . . . . . 255 ILE MD . 27410 1 82 . 1 1 255 255 ILE HD12 H 1 0.829 0.05 . 1 . . . . . 255 ILE MD . 27410 1 83 . 1 1 255 255 ILE HD13 H 1 0.829 0.05 . 1 . . . . . 255 ILE MD . 27410 1 84 . 1 1 255 255 ILE CD1 C 13 13.909 0.2 . 1 . . . . . 255 ILE CD1 . 27410 1 85 . 1 1 257 257 ILE HD11 H 1 0.526 0.05 . 1 . . . . . 257 ILE MD . 27410 1 86 . 1 1 257 257 ILE HD12 H 1 0.526 0.05 . 1 . . . . . 257 ILE MD . 27410 1 87 . 1 1 257 257 ILE HD13 H 1 0.526 0.05 . 1 . . . . . 257 ILE MD . 27410 1 88 . 1 1 257 257 ILE CD1 C 13 12.310 0.2 . 1 . . . . . 257 ILE CD1 . 27410 1 89 . 1 1 260 260 ILE HD11 H 1 0.784 0.05 . 1 . . . . . 260 ILE MD . 27410 1 90 . 1 1 260 260 ILE HD12 H 1 0.784 0.05 . 1 . . . . . 260 ILE MD . 27410 1 91 . 1 1 260 260 ILE HD13 H 1 0.784 0.05 . 1 . . . . . 260 ILE MD . 27410 1 92 . 1 1 260 260 ILE CD1 C 13 12.281 0.2 . 1 . . . . . 260 ILE CD1 . 27410 1 93 . 1 1 277 277 ILE HD11 H 1 0.581 0.05 . 1 . . . . . 277 ILE MD . 27410 1 94 . 1 1 277 277 ILE HD12 H 1 0.581 0.05 . 1 . . . . . 277 ILE MD . 27410 1 95 . 1 1 277 277 ILE HD13 H 1 0.581 0.05 . 1 . . . . . 277 ILE MD . 27410 1 96 . 1 1 277 277 ILE CD1 C 13 11.209 0.2 . 1 . . . . . 277 ILE CD1 . 27410 1 97 . 1 1 282 282 MET HE1 H 1 1.082 0.05 . 1 . . . . . 282 MET ME . 27410 1 98 . 1 1 282 282 MET HE2 H 1 1.082 0.05 . 1 . . . . . 282 MET ME . 27410 1 99 . 1 1 282 282 MET HE3 H 1 1.082 0.05 . 1 . . . . . 282 MET ME . 27410 1 100 . 1 1 282 282 MET CE C 13 17.548 0.2 . 1 . . . . . 282 MET CE . 27410 1 101 . 1 1 293 293 ILE HD11 H 1 0.513 0.05 . 1 . . . . . 293 ILE MD . 27410 1 102 . 1 1 293 293 ILE HD12 H 1 0.513 0.05 . 1 . . . . . 293 ILE MD . 27410 1 103 . 1 1 293 293 ILE HD13 H 1 0.513 0.05 . 1 . . . . . 293 ILE MD . 27410 1 104 . 1 1 293 293 ILE CD1 C 13 15.114 0.2 . 1 . . . . . 293 ILE CD1 . 27410 1 105 . 1 1 298 298 ILE HD11 H 1 0.348 0.05 . 1 . . . . . 298 ILE MD . 27410 1 106 . 1 1 298 298 ILE HD12 H 1 0.348 0.05 . 1 . . . . . 298 ILE MD . 27410 1 107 . 1 1 298 298 ILE HD13 H 1 0.348 0.05 . 1 . . . . . 298 ILE MD . 27410 1 108 . 1 1 298 298 ILE CD1 C 13 13.693 0.2 . 1 . . . . . 298 ILE CD1 . 27410 1 109 . 1 1 319 319 ILE HD11 H 1 0.949 0.05 . 1 . . . . . 319 ILE MD . 27410 1 110 . 1 1 319 319 ILE HD12 H 1 0.949 0.05 . 1 . . . . . 319 ILE MD . 27410 1 111 . 1 1 319 319 ILE HD13 H 1 0.949 0.05 . 1 . . . . . 319 ILE MD . 27410 1 112 . 1 1 319 319 ILE CD1 C 13 12.791 0.2 . 1 . . . . . 319 ILE CD1 . 27410 1 113 . 1 1 323 323 ILE HD11 H 1 0.122 0.05 . 1 . . . . . 323 ILE MD . 27410 1 114 . 1 1 323 323 ILE HD12 H 1 0.122 0.05 . 1 . . . . . 323 ILE MD . 27410 1 115 . 1 1 323 323 ILE HD13 H 1 0.122 0.05 . 1 . . . . . 323 ILE MD . 27410 1 116 . 1 1 323 323 ILE CD1 C 13 14.767 0.2 . 1 . . . . . 323 ILE CD1 . 27410 1 stop_ save_