data_27409 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27409 _Entry.Title ; Ile and Met methyl 1H and 13C chemical shifts of DNA polymerase beta and 1-nucleotide gapped double hairpin DNA binary 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. . . 27409 2 Thomas Kirby . W. . . 27409 3 Geoffrey Mueller . A. . . 27409 4 William Beard . A. . . 27409 5 Samuel Wilson . H. . . 27409 6 Robert London . E. . . 27409 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' . 27409 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' . 27409 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27409 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 27409 '1H chemical shifts' 87 27409 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' 27409 1 . . 2018-06-20 2018-02-23 original author 'original release' 27409 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' 27409 BMRB 27410 ; Ile and Met methyl 1H and 13C chemical shifts of DNA polymerase beta, 1-nucleotide gapped double hairpin DNA and dAMPCPP ternary complex ; 27409 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27409 _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. . . 27409 1 2 Thomas Kirby . W. . . 27409 1 3 Geoffrey Mueller . A. . . 27409 1 4 William Beard . A. . . 27409 1 5 Samuel Wilson . H. . . 27409 1 6 Robert London . E. . . 27409 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'micro-millisecond dynamics' 27409 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27409 _Assembly.ID 1 _Assembly.Name 'DNA polymerase beta' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 . . . 27409 1 2 'hairpin DNA' 2 $1-nucleotide_gapped_double_hairpin_DNA B . no native no no . . . 27409 1 3 'metal ion' 3 $entity_MG C . no native no no . . . 27409 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 27409 _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' 27409 1 nucleotidyltransferase 27409 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 . 27409 1 2 . SER . 27409 1 3 . LYS . 27409 1 4 . ARG . 27409 1 5 . LYS . 27409 1 6 . ALA . 27409 1 7 . PRO . 27409 1 8 . GLN . 27409 1 9 . GLU . 27409 1 10 . THR . 27409 1 11 . LEU . 27409 1 12 . ASN . 27409 1 13 . GLY . 27409 1 14 . GLY . 27409 1 15 . ILE . 27409 1 16 . THR . 27409 1 17 . ASP . 27409 1 18 . MET . 27409 1 19 . LEU . 27409 1 20 . VAL . 27409 1 21 . GLU . 27409 1 22 . LEU . 27409 1 23 . ALA . 27409 1 24 . ASN . 27409 1 25 . PHE . 27409 1 26 . GLU . 27409 1 27 . LYS . 27409 1 28 . ASN . 27409 1 29 . VAL . 27409 1 30 . SER . 27409 1 31 . GLN . 27409 1 32 . ALA . 27409 1 33 . ILE . 27409 1 34 . HIS . 27409 1 35 . LYS . 27409 1 36 . TYR . 27409 1 37 . ASN . 27409 1 38 . ALA . 27409 1 39 . TYR . 27409 1 40 . ARG . 27409 1 41 . LYS . 27409 1 42 . ALA . 27409 1 43 . ALA . 27409 1 44 . SER . 27409 1 45 . VAL . 27409 1 46 . ILE . 27409 1 47 . ALA . 27409 1 48 . LYS . 27409 1 49 . TYR . 27409 1 50 . PRO . 27409 1 51 . HIS . 27409 1 52 . LYS . 27409 1 53 . ILE . 27409 1 54 . LYS . 27409 1 55 . SER . 27409 1 56 . GLY . 27409 1 57 . ALA . 27409 1 58 . GLU . 27409 1 59 . ALA . 27409 1 60 . LYS . 27409 1 61 . LYS . 27409 1 62 . LEU . 27409 1 63 . PRO . 27409 1 64 . GLY . 27409 1 65 . VAL . 27409 1 66 . GLY . 27409 1 67 . THR . 27409 1 68 . LYS . 27409 1 69 . ILE . 27409 1 70 . ALA . 27409 1 71 . GLU . 27409 1 72 . LYS . 27409 1 73 . ILE . 27409 1 74 . ASP . 27409 1 75 . GLU . 27409 1 76 . PHE . 27409 1 77 . LEU . 27409 1 78 . ALA . 27409 1 79 . THR . 27409 1 80 . GLY . 27409 1 81 . LYS . 27409 1 82 . LEU . 27409 1 83 . ARG . 27409 1 84 . LYS . 27409 1 85 . LEU . 27409 1 86 . GLU . 27409 1 87 . LYS . 27409 1 88 . ILE . 27409 1 89 . ARG . 27409 1 90 . GLN . 27409 1 91 . ASP . 27409 1 92 . ASP . 27409 1 93 . THR . 27409 1 94 . SER . 27409 1 95 . SER . 27409 1 96 . SER . 27409 1 97 . ILE . 27409 1 98 . ASN . 27409 1 99 . PHE . 27409 1 100 . LEU . 27409 1 101 . THR . 27409 1 102 . ARG . 27409 1 103 . VAL . 27409 1 104 . THR . 27409 1 105 . GLY . 27409 1 106 . ILE . 27409 1 107 . GLY . 27409 1 108 . PRO . 27409 1 109 . SER . 27409 1 110 . ALA . 27409 1 111 . ALA . 27409 1 112 . ARG . 27409 1 113 . LYS . 27409 1 114 . LEU . 27409 1 115 . VAL . 27409 1 116 . ASP . 27409 1 117 . GLU . 27409 1 118 . GLY . 27409 1 119 . ILE . 27409 1 120 . LYS . 27409 1 121 . THR . 27409 1 122 . LEU . 27409 1 123 . GLU . 27409 1 124 . ASP . 27409 1 125 . LEU . 27409 1 126 . ARG . 27409 1 127 . LYS . 27409 1 128 . ASN . 27409 1 129 . GLU . 27409 1 130 . ASP . 27409 1 131 . LYS . 27409 1 132 . LEU . 27409 1 133 . ASN . 27409 1 134 . HIS . 27409 1 135 . HIS . 27409 1 136 . GLN . 27409 1 137 . ARG . 27409 1 138 . ILE . 27409 1 139 . GLY . 27409 1 140 . LEU . 27409 1 141 . LYS . 27409 1 142 . TYR . 27409 1 143 . PHE . 27409 1 144 . GLU . 27409 1 145 . ASP . 27409 1 146 . PHE . 27409 1 147 . GLU . 27409 1 148 . LYS . 27409 1 149 . ARG . 27409 1 150 . ILE . 27409 1 151 . PRO . 27409 1 152 . ARG . 27409 1 153 . GLU . 27409 1 154 . GLU . 27409 1 155 . MET . 27409 1 156 . LEU . 27409 1 157 . GLN . 27409 1 158 . MET . 27409 1 159 . GLN . 27409 1 160 . ASP . 27409 1 161 . ILE . 27409 1 162 . VAL . 27409 1 163 . LEU . 27409 1 164 . ASN . 27409 1 165 . GLU . 27409 1 166 . VAL . 27409 1 167 . LYS . 27409 1 168 . LYS . 27409 1 169 . LEU . 27409 1 170 . ASP . 27409 1 171 . PRO . 27409 1 172 . GLU . 27409 1 173 . TYR . 27409 1 174 . ILE . 27409 1 175 . ALA . 27409 1 176 . THR . 27409 1 177 . VAL . 27409 1 178 . CYS . 27409 1 179 . GLY . 27409 1 180 . SER . 27409 1 181 . PHE . 27409 1 182 . ARG . 27409 1 183 . ARG . 27409 1 184 . GLY . 27409 1 185 . ALA . 27409 1 186 . GLU . 27409 1 187 . SER . 27409 1 188 . SER . 27409 1 189 . GLY . 27409 1 190 . ASP . 27409 1 191 . MET . 27409 1 192 . ASP . 27409 1 193 . VAL . 27409 1 194 . LEU . 27409 1 195 . LEU . 27409 1 196 . THR . 27409 1 197 . HIS . 27409 1 198 . PRO . 27409 1 199 . ASN . 27409 1 200 . PHE . 27409 1 201 . THR . 27409 1 202 . SER . 27409 1 203 . GLU . 27409 1 204 . SER . 27409 1 205 . SER . 27409 1 206 . LYS . 27409 1 207 . GLN . 27409 1 208 . PRO . 27409 1 209 . LYS . 27409 1 210 . LEU . 27409 1 211 . LEU . 27409 1 212 . HIS . 27409 1 213 . ARG . 27409 1 214 . VAL . 27409 1 215 . VAL . 27409 1 216 . GLU . 27409 1 217 . GLN . 27409 1 218 . LEU . 27409 1 219 . GLN . 27409 1 220 . LYS . 27409 1 221 . VAL . 27409 1 222 . ARG . 27409 1 223 . PHE . 27409 1 224 . ILE . 27409 1 225 . THR . 27409 1 226 . ASP . 27409 1 227 . THR . 27409 1 228 . LEU . 27409 1 229 . SER . 27409 1 230 . LYS . 27409 1 231 . GLY . 27409 1 232 . GLU . 27409 1 233 . THR . 27409 1 234 . LYS . 27409 1 235 . PHE . 27409 1 236 . MET . 27409 1 237 . GLY . 27409 1 238 . VAL . 27409 1 239 . CYS . 27409 1 240 . GLN . 27409 1 241 . LEU . 27409 1 242 . PRO . 27409 1 243 . SER . 27409 1 244 . GLU . 27409 1 245 . ASN . 27409 1 246 . ASP . 27409 1 247 . GLU . 27409 1 248 . ASN . 27409 1 249 . GLU . 27409 1 250 . TYR . 27409 1 251 . PRO . 27409 1 252 . HIS . 27409 1 253 . ARG . 27409 1 254 . ARG . 27409 1 255 . ILE . 27409 1 256 . ASP . 27409 1 257 . ILE . 27409 1 258 . ARG . 27409 1 259 . LEU . 27409 1 260 . ILE . 27409 1 261 . PRO . 27409 1 262 . LYS . 27409 1 263 . ASP . 27409 1 264 . GLN . 27409 1 265 . TYR . 27409 1 266 . TYR . 27409 1 267 . ALA . 27409 1 268 . GLY . 27409 1 269 . VAL . 27409 1 270 . LEU . 27409 1 271 . TYR . 27409 1 272 . PHE . 27409 1 273 . THR . 27409 1 274 . GLY . 27409 1 275 . SER . 27409 1 276 . ASP . 27409 1 277 . ILE . 27409 1 278 . PHE . 27409 1 279 . ASN . 27409 1 280 . LYS . 27409 1 281 . ASN . 27409 1 282 . MET . 27409 1 283 . ARG . 27409 1 284 . ALA . 27409 1 285 . HIS . 27409 1 286 . ALA . 27409 1 287 . LEU . 27409 1 288 . GLU . 27409 1 289 . LYS . 27409 1 290 . GLY . 27409 1 291 . PHE . 27409 1 292 . THR . 27409 1 293 . ILE . 27409 1 294 . ASN . 27409 1 295 . GLU . 27409 1 296 . TYR . 27409 1 297 . THR . 27409 1 298 . ILE . 27409 1 299 . ARG . 27409 1 300 . PRO . 27409 1 301 . LEU . 27409 1 302 . GLY . 27409 1 303 . VAL . 27409 1 304 . THR . 27409 1 305 . GLY . 27409 1 306 . VAL . 27409 1 307 . ALA . 27409 1 308 . GLY . 27409 1 309 . GLU . 27409 1 310 . PRO . 27409 1 311 . LEU . 27409 1 312 . PRO . 27409 1 313 . VAL . 27409 1 314 . ASP . 27409 1 315 . SER . 27409 1 316 . GLU . 27409 1 317 . GLN . 27409 1 318 . ASP . 27409 1 319 . ILE . 27409 1 320 . PHE . 27409 1 321 . ASP . 27409 1 322 . TYR . 27409 1 323 . ILE . 27409 1 324 . GLN . 27409 1 325 . TRP . 27409 1 326 . ARG . 27409 1 327 . TYR . 27409 1 328 . ARG . 27409 1 329 . GLU . 27409 1 330 . PRO . 27409 1 331 . LYS . 27409 1 332 . ASP . 27409 1 333 . ARG . 27409 1 334 . SER . 27409 1 335 . GLU . 27409 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 27409 1 . SER 2 2 27409 1 . LYS 3 3 27409 1 . ARG 4 4 27409 1 . LYS 5 5 27409 1 . ALA 6 6 27409 1 . PRO 7 7 27409 1 . GLN 8 8 27409 1 . GLU 9 9 27409 1 . THR 10 10 27409 1 . LEU 11 11 27409 1 . ASN 12 12 27409 1 . GLY 13 13 27409 1 . GLY 14 14 27409 1 . ILE 15 15 27409 1 . THR 16 16 27409 1 . ASP 17 17 27409 1 . MET 18 18 27409 1 . LEU 19 19 27409 1 . VAL 20 20 27409 1 . GLU 21 21 27409 1 . LEU 22 22 27409 1 . ALA 23 23 27409 1 . ASN 24 24 27409 1 . PHE 25 25 27409 1 . GLU 26 26 27409 1 . LYS 27 27 27409 1 . ASN 28 28 27409 1 . VAL 29 29 27409 1 . SER 30 30 27409 1 . GLN 31 31 27409 1 . ALA 32 32 27409 1 . ILE 33 33 27409 1 . HIS 34 34 27409 1 . LYS 35 35 27409 1 . TYR 36 36 27409 1 . ASN 37 37 27409 1 . ALA 38 38 27409 1 . TYR 39 39 27409 1 . ARG 40 40 27409 1 . LYS 41 41 27409 1 . ALA 42 42 27409 1 . ALA 43 43 27409 1 . SER 44 44 27409 1 . VAL 45 45 27409 1 . ILE 46 46 27409 1 . ALA 47 47 27409 1 . LYS 48 48 27409 1 . TYR 49 49 27409 1 . PRO 50 50 27409 1 . HIS 51 51 27409 1 . LYS 52 52 27409 1 . ILE 53 53 27409 1 . LYS 54 54 27409 1 . SER 55 55 27409 1 . GLY 56 56 27409 1 . ALA 57 57 27409 1 . GLU 58 58 27409 1 . ALA 59 59 27409 1 . LYS 60 60 27409 1 . LYS 61 61 27409 1 . LEU 62 62 27409 1 . PRO 63 63 27409 1 . GLY 64 64 27409 1 . VAL 65 65 27409 1 . GLY 66 66 27409 1 . THR 67 67 27409 1 . LYS 68 68 27409 1 . ILE 69 69 27409 1 . ALA 70 70 27409 1 . GLU 71 71 27409 1 . LYS 72 72 27409 1 . ILE 73 73 27409 1 . ASP 74 74 27409 1 . GLU 75 75 27409 1 . PHE 76 76 27409 1 . LEU 77 77 27409 1 . ALA 78 78 27409 1 . THR 79 79 27409 1 . GLY 80 80 27409 1 . LYS 81 81 27409 1 . LEU 82 82 27409 1 . ARG 83 83 27409 1 . LYS 84 84 27409 1 . LEU 85 85 27409 1 . GLU 86 86 27409 1 . LYS 87 87 27409 1 . ILE 88 88 27409 1 . ARG 89 89 27409 1 . GLN 90 90 27409 1 . ASP 91 91 27409 1 . ASP 92 92 27409 1 . THR 93 93 27409 1 . SER 94 94 27409 1 . SER 95 95 27409 1 . SER 96 96 27409 1 . ILE 97 97 27409 1 . ASN 98 98 27409 1 . PHE 99 99 27409 1 . LEU 100 100 27409 1 . THR 101 101 27409 1 . ARG 102 102 27409 1 . VAL 103 103 27409 1 . THR 104 104 27409 1 . GLY 105 105 27409 1 . ILE 106 106 27409 1 . GLY 107 107 27409 1 . PRO 108 108 27409 1 . SER 109 109 27409 1 . ALA 110 110 27409 1 . ALA 111 111 27409 1 . ARG 112 112 27409 1 . LYS 113 113 27409 1 . LEU 114 114 27409 1 . VAL 115 115 27409 1 . ASP 116 116 27409 1 . GLU 117 117 27409 1 . GLY 118 118 27409 1 . ILE 119 119 27409 1 . LYS 120 120 27409 1 . THR 121 121 27409 1 . LEU 122 122 27409 1 . GLU 123 123 27409 1 . ASP 124 124 27409 1 . LEU 125 125 27409 1 . ARG 126 126 27409 1 . LYS 127 127 27409 1 . ASN 128 128 27409 1 . GLU 129 129 27409 1 . ASP 130 130 27409 1 . LYS 131 131 27409 1 . LEU 132 132 27409 1 . ASN 133 133 27409 1 . HIS 134 134 27409 1 . HIS 135 135 27409 1 . GLN 136 136 27409 1 . ARG 137 137 27409 1 . ILE 138 138 27409 1 . GLY 139 139 27409 1 . LEU 140 140 27409 1 . LYS 141 141 27409 1 . TYR 142 142 27409 1 . PHE 143 143 27409 1 . GLU 144 144 27409 1 . ASP 145 145 27409 1 . PHE 146 146 27409 1 . GLU 147 147 27409 1 . LYS 148 148 27409 1 . ARG 149 149 27409 1 . ILE 150 150 27409 1 . PRO 151 151 27409 1 . ARG 152 152 27409 1 . GLU 153 153 27409 1 . GLU 154 154 27409 1 . MET 155 155 27409 1 . LEU 156 156 27409 1 . GLN 157 157 27409 1 . MET 158 158 27409 1 . GLN 159 159 27409 1 . ASP 160 160 27409 1 . ILE 161 161 27409 1 . VAL 162 162 27409 1 . LEU 163 163 27409 1 . ASN 164 164 27409 1 . GLU 165 165 27409 1 . VAL 166 166 27409 1 . LYS 167 167 27409 1 . LYS 168 168 27409 1 . LEU 169 169 27409 1 . ASP 170 170 27409 1 . PRO 171 171 27409 1 . GLU 172 172 27409 1 . TYR 173 173 27409 1 . ILE 174 174 27409 1 . ALA 175 175 27409 1 . THR 176 176 27409 1 . VAL 177 177 27409 1 . CYS 178 178 27409 1 . GLY 179 179 27409 1 . SER 180 180 27409 1 . PHE 181 181 27409 1 . ARG 182 182 27409 1 . ARG 183 183 27409 1 . GLY 184 184 27409 1 . ALA 185 185 27409 1 . GLU 186 186 27409 1 . SER 187 187 27409 1 . SER 188 188 27409 1 . GLY 189 189 27409 1 . ASP 190 190 27409 1 . MET 191 191 27409 1 . ASP 192 192 27409 1 . VAL 193 193 27409 1 . LEU 194 194 27409 1 . LEU 195 195 27409 1 . THR 196 196 27409 1 . HIS 197 197 27409 1 . PRO 198 198 27409 1 . ASN 199 199 27409 1 . PHE 200 200 27409 1 . THR 201 201 27409 1 . SER 202 202 27409 1 . GLU 203 203 27409 1 . SER 204 204 27409 1 . SER 205 205 27409 1 . LYS 206 206 27409 1 . GLN 207 207 27409 1 . PRO 208 208 27409 1 . LYS 209 209 27409 1 . LEU 210 210 27409 1 . LEU 211 211 27409 1 . HIS 212 212 27409 1 . ARG 213 213 27409 1 . VAL 214 214 27409 1 . VAL 215 215 27409 1 . GLU 216 216 27409 1 . GLN 217 217 27409 1 . LEU 218 218 27409 1 . GLN 219 219 27409 1 . LYS 220 220 27409 1 . VAL 221 221 27409 1 . ARG 222 222 27409 1 . PHE 223 223 27409 1 . ILE 224 224 27409 1 . THR 225 225 27409 1 . ASP 226 226 27409 1 . THR 227 227 27409 1 . LEU 228 228 27409 1 . SER 229 229 27409 1 . LYS 230 230 27409 1 . GLY 231 231 27409 1 . GLU 232 232 27409 1 . THR 233 233 27409 1 . LYS 234 234 27409 1 . PHE 235 235 27409 1 . MET 236 236 27409 1 . GLY 237 237 27409 1 . VAL 238 238 27409 1 . CYS 239 239 27409 1 . GLN 240 240 27409 1 . LEU 241 241 27409 1 . PRO 242 242 27409 1 . SER 243 243 27409 1 . GLU 244 244 27409 1 . ASN 245 245 27409 1 . ASP 246 246 27409 1 . GLU 247 247 27409 1 . ASN 248 248 27409 1 . GLU 249 249 27409 1 . TYR 250 250 27409 1 . PRO 251 251 27409 1 . HIS 252 252 27409 1 . ARG 253 253 27409 1 . ARG 254 254 27409 1 . ILE 255 255 27409 1 . ASP 256 256 27409 1 . ILE 257 257 27409 1 . ARG 258 258 27409 1 . LEU 259 259 27409 1 . ILE 260 260 27409 1 . PRO 261 261 27409 1 . LYS 262 262 27409 1 . ASP 263 263 27409 1 . GLN 264 264 27409 1 . TYR 265 265 27409 1 . TYR 266 266 27409 1 . ALA 267 267 27409 1 . GLY 268 268 27409 1 . VAL 269 269 27409 1 . LEU 270 270 27409 1 . TYR 271 271 27409 1 . PHE 272 272 27409 1 . THR 273 273 27409 1 . GLY 274 274 27409 1 . SER 275 275 27409 1 . ASP 276 276 27409 1 . ILE 277 277 27409 1 . PHE 278 278 27409 1 . ASN 279 279 27409 1 . LYS 280 280 27409 1 . ASN 281 281 27409 1 . MET 282 282 27409 1 . ARG 283 283 27409 1 . ALA 284 284 27409 1 . HIS 285 285 27409 1 . ALA 286 286 27409 1 . LEU 287 287 27409 1 . GLU 288 288 27409 1 . LYS 289 289 27409 1 . GLY 290 290 27409 1 . PHE 291 291 27409 1 . THR 292 292 27409 1 . ILE 293 293 27409 1 . ASN 294 294 27409 1 . GLU 295 295 27409 1 . TYR 296 296 27409 1 . THR 297 297 27409 1 . ILE 298 298 27409 1 . ARG 299 299 27409 1 . PRO 300 300 27409 1 . LEU 301 301 27409 1 . GLY 302 302 27409 1 . VAL 303 303 27409 1 . THR 304 304 27409 1 . GLY 305 305 27409 1 . VAL 306 306 27409 1 . ALA 307 307 27409 1 . GLY 308 308 27409 1 . GLU 309 309 27409 1 . PRO 310 310 27409 1 . LEU 311 311 27409 1 . PRO 312 312 27409 1 . VAL 313 313 27409 1 . ASP 314 314 27409 1 . SER 315 315 27409 1 . GLU 316 316 27409 1 . GLN 317 317 27409 1 . ASP 318 318 27409 1 . ILE 319 319 27409 1 . PHE 320 320 27409 1 . ASP 321 321 27409 1 . TYR 322 322 27409 1 . ILE 323 323 27409 1 . GLN 324 324 27409 1 . TRP 325 325 27409 1 . ARG 326 326 27409 1 . TYR 327 327 27409 1 . ARG 328 328 27409 1 . GLU 329 329 27409 1 . PRO 330 330 27409 1 . LYS 331 331 27409 1 . ASP 332 332 27409 1 . ARG 333 333 27409 1 . SER 334 334 27409 1 . GLU 335 335 27409 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 27409 _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 . 27409 2 2 . DG . 27409 2 3 . DC . 27409 2 4 . DG . 27409 2 5 . DA . 27409 2 6 . DA . 27409 2 7 . DG . 27409 2 8 . DC . 27409 2 9 . DC . 27409 2 10 . DT . 27409 2 11 . DG . 27409 2 12 . DG . 27409 2 13 . DT . 27409 2 14 . DG . 27409 2 15 . DC . 27409 2 16 . DG . 27409 2 17 . DA . 27409 2 18 . DA . 27409 2 19 . DG . 27409 2 20 . DC . 27409 2 21 . DA . 27409 2 22 . DC . 27409 2 23 . DC . 27409 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 27409 2 . DG 2 2 27409 2 . DC 3 3 27409 2 . DG 4 4 27409 2 . DA 5 5 27409 2 . DA 6 6 27409 2 . DG 7 7 27409 2 . DC 8 8 27409 2 . DC 9 9 27409 2 . DT 10 10 27409 2 . DG 11 11 27409 2 . DG 12 12 27409 2 . DT 13 13 27409 2 . DG 14 14 27409 2 . DC 15 15 27409 2 . DG 16 16 27409 2 . DA 17 17 27409 2 . DA 18 18 27409 2 . DG 19 19 27409 2 . DC 20 20 27409 2 . DA 21 21 27409 2 . DC 22 22 27409 2 . DC 23 23 27409 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 27409 _Entity.ID 3 _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 3 _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 27409 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 27409 3 MG 'Three letter code' 27409 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MG $chem_comp_MG 27409 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27409 _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 . . . . . . . . . . . . . 27409 1 2 2 $1-nucleotide_gapped_double_hairpin_DNA . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 27409 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 27409 _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 . . . 27409 1 2 2 $1-nucleotide_gapped_double_hairpin_DNA . 'chemical synthesis' . . . . . . . . . . . . . . . . 27409 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 27409 _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 27409 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 27409 MG [Mg++] SMILES CACTVS 3.341 27409 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 27409 MG [Mg+2] SMILES ACDLabs 10.04 27409 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 27409 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27409 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 27409 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27409 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 . 27409 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27409 _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 . . . . 27409 1 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 27409 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27409 1 4 'sodium azide' 'natural abundance' . . . . . . 10 . . mM . . . . 27409 1 5 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 27409 1 6 '1-nucleotide gapped double hairpin DNA' 'natural abundance' . . 2 $1-nucleotide_gapped_double_hairpin_DNA . . 450 . . uM . . . . 27409 1 7 MgCl2 'natural abundance' . . . . . . 5 . . mM . . . . 27409 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27409 _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],Met-[13CH3],[U-15N; U-2H]' . . 1 $DNA_polymerase_beta_polypeptide . . 150 . . uM . . . . 27409 2 2 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27409 2 3 TRIS '[U-100% 2H]' . . . . . . 50 . . mM . . . . 27409 2 4 CDTA 'natural abundance' . . . . . . 1 . . mM . . . . 27409 2 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27409 2 6 'AEBSF protease inhibitor' 'natural abundance' . . . . . . 0.1 . . mM . . . . 27409 2 7 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 27409 2 8 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 27409 2 9 '1-nucleotide gapped double hairpin DNA' 'natural abundance' . . 2 $1-nucleotide_gapped_double_hairpin_DNA . . 165 . . uM . . . . 27409 2 10 MgCl2 'natural abundance' . . . . . . 5 . . mM . . . . 27409 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 27409 _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 27409 1 pH 6.7 . pH 27409 1 pressure 1 . atm 27409 1 temperature 308 . K 27409 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 27409 _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 27409 2 pH 7.6 . pH 27409 2 pressure 1 . atm 27409 2 temperature 308 . K 27409 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27409 _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 . . 27409 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27409 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27409 _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' . . 27409 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27409 2 stop_ save_ save_NMRViewJ _Software.Sf_category software _Software.Sf_framecode NMRViewJ _Software.Entry_ID 27409 _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' . . 27409 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27409 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 27409 _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 27409 _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 27409 _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 27409 _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 27409 _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 . . . 27409 1 2 spectrometer_2 Agilent DD2 . 600 . . . 27409 1 3 spectrometer_3 Varian INOVA . 800 . . . 27409 1 4 spectrometer_4 Varian INOVA . 600 . . . 27409 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 27409 _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 . . . . . . . . . . . . . . . . 27409 1 2 '2D 1H-13C HMQC methyl' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 27409 1 3 '2D 1H-13C-HMQC methyl' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27409 1 4 '2D 1H-13C-HMQC methyl' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27409 1 5 '3D (HM)CM(CGCBCA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 27409 1 6 '3D HM(CMCGCBCA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 27409 1 7 '3D HMCM[CG]CBCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 27409 1 8 '3D HMCM(CGCBCA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 27409 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 27409 _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 . . . . . 27409 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27409 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 27409 _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' . . . 27409 1 3 '2D 1H-13C-HMQC methyl' . . . 27409 1 5 '3D (HM)CM(CGCBCA)NH' . . . 27409 1 6 '3D HM(CMCGCBCA)NH' . . . 27409 1 7 '3D HMCM[CG]CBCA' . . . 27409 1 8 '3D HMCM(CGCBCA)CO' . . . 27409 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 . . 27409 1 2 $NMRPipe . . 27409 1 3 $NMRViewJ . . 27409 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 0.993 0.05 . 1 . . . . . 15 ILE MD . 27409 1 2 . 1 1 15 15 ILE HD12 H 1 0.993 0.05 . 1 . . . . . 15 ILE MD . 27409 1 3 . 1 1 15 15 ILE HD13 H 1 0.993 0.05 . 1 . . . . . 15 ILE MD . 27409 1 4 . 1 1 15 15 ILE CD1 C 13 14.829 0.2 . 1 . . . . . 15 ILE CD1 . 27409 1 5 . 1 1 18 18 MET HE1 H 1 1.670 0.05 . 1 . . . . . 18 MET ME . 27409 1 6 . 1 1 18 18 MET HE2 H 1 1.670 0.05 . 1 . . . . . 18 MET ME . 27409 1 7 . 1 1 18 18 MET HE3 H 1 1.670 0.05 . 1 . . . . . 18 MET ME . 27409 1 8 . 1 1 18 18 MET CE C 13 16.349 0.2 . 1 . . . . . 18 MET CE . 27409 1 9 . 1 1 33 33 ILE HD11 H 1 0.697 0.05 . 1 . . . . . 33 ILE MD . 27409 1 10 . 1 1 33 33 ILE HD12 H 1 0.697 0.05 . 1 . . . . . 33 ILE MD . 27409 1 11 . 1 1 33 33 ILE HD13 H 1 0.697 0.05 . 1 . . . . . 33 ILE MD . 27409 1 12 . 1 1 33 33 ILE CD1 C 13 13.073 0.2 . 1 . . . . . 33 ILE CD1 . 27409 1 13 . 1 1 46 46 ILE HD11 H 1 0.597 0.05 . 1 . . . . . 46 ILE MD . 27409 1 14 . 1 1 46 46 ILE HD12 H 1 0.597 0.05 . 1 . . . . . 46 ILE MD . 27409 1 15 . 1 1 46 46 ILE HD13 H 1 0.597 0.05 . 1 . . . . . 46 ILE MD . 27409 1 16 . 1 1 46 46 ILE CD1 C 13 13.544 0.2 . 1 . . . . . 46 ILE CD1 . 27409 1 17 . 1 1 53 53 ILE HD11 H 1 0.712 0.05 . 1 . . . . . 53 ILE MD . 27409 1 18 . 1 1 53 53 ILE HD12 H 1 0.712 0.05 . 1 . . . . . 53 ILE MD . 27409 1 19 . 1 1 53 53 ILE HD13 H 1 0.712 0.05 . 1 . . . . . 53 ILE MD . 27409 1 20 . 1 1 53 53 ILE CD1 C 13 13.311 0.2 . 1 . . . . . 53 ILE CD1 . 27409 1 21 . 1 1 69 69 ILE HD11 H 1 0.769 0.05 . 1 . . . . . 69 ILE MD . 27409 1 22 . 1 1 69 69 ILE HD12 H 1 0.769 0.05 . 1 . . . . . 69 ILE MD . 27409 1 23 . 1 1 69 69 ILE HD13 H 1 0.769 0.05 . 1 . . . . . 69 ILE MD . 27409 1 24 . 1 1 69 69 ILE CD1 C 13 13.932 0.2 . 1 . . . . . 69 ILE CD1 . 27409 1 25 . 1 1 73 73 ILE HD11 H 1 0.679 0.05 . 1 . . . . . 73 ILE MD . 27409 1 26 . 1 1 73 73 ILE HD12 H 1 0.679 0.05 . 1 . . . . . 73 ILE MD . 27409 1 27 . 1 1 73 73 ILE HD13 H 1 0.679 0.05 . 1 . . . . . 73 ILE MD . 27409 1 28 . 1 1 73 73 ILE CD1 C 13 14.976 0.2 . 1 . . . . . 73 ILE CD1 . 27409 1 29 . 1 1 88 88 ILE HD11 H 1 0.183 0.05 . 1 . . . . . 88 ILE MD . 27409 1 30 . 1 1 88 88 ILE HD12 H 1 0.183 0.05 . 1 . . . . . 88 ILE MD . 27409 1 31 . 1 1 88 88 ILE HD13 H 1 0.183 0.05 . 1 . . . . . 88 ILE MD . 27409 1 32 . 1 1 88 88 ILE CD1 C 13 14.007 0.2 . 1 . . . . . 88 ILE CD1 . 27409 1 33 . 1 1 97 97 ILE HD11 H 1 0.832 0.05 . 1 . . . . . 97 ILE MD . 27409 1 34 . 1 1 97 97 ILE HD12 H 1 0.832 0.05 . 1 . . . . . 97 ILE MD . 27409 1 35 . 1 1 97 97 ILE HD13 H 1 0.832 0.05 . 1 . . . . . 97 ILE MD . 27409 1 36 . 1 1 97 97 ILE CD1 C 13 13.823 0.2 . 1 . . . . . 97 ILE CD1 . 27409 1 37 . 1 1 106 106 ILE HD11 H 1 0.634 0.05 . 1 . . . . . 106 ILE MD . 27409 1 38 . 1 1 106 106 ILE HD12 H 1 0.634 0.05 . 1 . . . . . 106 ILE MD . 27409 1 39 . 1 1 106 106 ILE HD13 H 1 0.634 0.05 . 1 . . . . . 106 ILE MD . 27409 1 40 . 1 1 106 106 ILE CD1 C 13 12.114 0.2 . 1 . . . . . 106 ILE CD1 . 27409 1 41 . 1 1 119 119 ILE HD11 H 1 0.709 0.05 . 1 . . . . . 119 ILE MD . 27409 1 42 . 1 1 119 119 ILE HD12 H 1 0.709 0.05 . 1 . . . . . 119 ILE MD . 27409 1 43 . 1 1 119 119 ILE HD13 H 1 0.709 0.05 . 1 . . . . . 119 ILE MD . 27409 1 44 . 1 1 119 119 ILE CD1 C 13 14.006 0.2 . 1 . . . . . 119 ILE CD1 . 27409 1 45 . 1 1 138 138 ILE HD11 H 1 0.519 0.05 . 1 . . . . . 138 ILE MD . 27409 1 46 . 1 1 138 138 ILE HD12 H 1 0.519 0.05 . 1 . . . . . 138 ILE MD . 27409 1 47 . 1 1 138 138 ILE HD13 H 1 0.519 0.05 . 1 . . . . . 138 ILE MD . 27409 1 48 . 1 1 138 138 ILE CD1 C 13 10.355 0.2 . 1 . . . . . 138 ILE CD1 . 27409 1 49 . 1 1 150 150 ILE HD11 H 1 0.592 0.05 . 1 . . . . . 150 ILE MD . 27409 1 50 . 1 1 150 150 ILE HD12 H 1 0.592 0.05 . 1 . . . . . 150 ILE MD . 27409 1 51 . 1 1 150 150 ILE HD13 H 1 0.592 0.05 . 1 . . . . . 150 ILE MD . 27409 1 52 . 1 1 150 150 ILE CD1 C 13 12.918 0.2 . 1 . . . . . 150 ILE CD1 . 27409 1 53 . 1 1 155 155 MET HE1 H 1 1.754 0.05 . 1 . . . . . 155 MET ME . 27409 1 54 . 1 1 155 155 MET HE2 H 1 1.754 0.05 . 1 . . . . . 155 MET ME . 27409 1 55 . 1 1 155 155 MET HE3 H 1 1.754 0.05 . 1 . . . . . 155 MET ME . 27409 1 56 . 1 1 155 155 MET CE C 13 16.763 0.2 . 1 . . . . . 155 MET CE . 27409 1 57 . 1 1 158 158 MET HE1 H 1 2.036 0.05 . 1 . . . . . 158 MET ME . 27409 1 58 . 1 1 158 158 MET HE2 H 1 2.036 0.05 . 1 . . . . . 158 MET ME . 27409 1 59 . 1 1 158 158 MET HE3 H 1 2.036 0.05 . 1 . . . . . 158 MET ME . 27409 1 60 . 1 1 158 158 MET CE C 13 17.400 0.2 . 1 . . . . . 158 MET CE . 27409 1 61 . 1 1 161 161 ILE HD11 H 1 0.621 0.05 . 1 . . . . . 161 ILE MD . 27409 1 62 . 1 1 161 161 ILE HD12 H 1 0.621 0.05 . 1 . . . . . 161 ILE MD . 27409 1 63 . 1 1 161 161 ILE HD13 H 1 0.621 0.05 . 1 . . . . . 161 ILE MD . 27409 1 64 . 1 1 161 161 ILE CD1 C 13 14.171 0.2 . 1 . . . . . 161 ILE CD1 . 27409 1 65 . 1 1 174 174 ILE HD11 H 1 0.671 0.05 . 1 . . . . . 174 ILE MD . 27409 1 66 . 1 1 174 174 ILE HD12 H 1 0.671 0.05 . 1 . . . . . 174 ILE MD . 27409 1 67 . 1 1 174 174 ILE HD13 H 1 0.671 0.05 . 1 . . . . . 174 ILE MD . 27409 1 68 . 1 1 174 174 ILE CD1 C 13 13.345 0.2 . 1 . . . . . 174 ILE CD1 . 27409 1 69 . 1 1 191 191 MET HE1 H 1 1.829 0.05 . 1 . . . . . 191 MET ME . 27409 1 70 . 1 1 191 191 MET HE2 H 1 1.829 0.05 . 1 . . . . . 191 MET ME . 27409 1 71 . 1 1 191 191 MET HE3 H 1 1.829 0.05 . 1 . . . . . 191 MET ME . 27409 1 72 . 1 1 191 191 MET CE C 13 18.462 0.2 . 1 . . . . . 191 MET CE . 27409 1 73 . 1 1 224 224 ILE HD11 H 1 0.668 0.05 . 1 . . . . . 224 ILE MD . 27409 1 74 . 1 1 224 224 ILE HD12 H 1 0.668 0.05 . 1 . . . . . 224 ILE MD . 27409 1 75 . 1 1 224 224 ILE HD13 H 1 0.668 0.05 . 1 . . . . . 224 ILE MD . 27409 1 76 . 1 1 224 224 ILE CD1 C 13 13.931 0.2 . 1 . . . . . 224 ILE CD1 . 27409 1 77 . 1 1 236 236 MET HE1 H 1 2.034 0.05 . 1 . . . . . 236 MET ME . 27409 1 78 . 1 1 236 236 MET HE2 H 1 2.034 0.05 . 1 . . . . . 236 MET ME . 27409 1 79 . 1 1 236 236 MET HE3 H 1 2.034 0.05 . 1 . . . . . 236 MET ME . 27409 1 80 . 1 1 236 236 MET CE C 13 16.401 0.2 . 1 . . . . . 236 MET CE . 27409 1 81 . 1 1 255 255 ILE HD11 H 1 0.868 0.05 . 1 . . . . . 255 ILE MD . 27409 1 82 . 1 1 255 255 ILE HD12 H 1 0.868 0.05 . 1 . . . . . 255 ILE MD . 27409 1 83 . 1 1 255 255 ILE HD13 H 1 0.868 0.05 . 1 . . . . . 255 ILE MD . 27409 1 84 . 1 1 255 255 ILE CD1 C 13 14.112 0.2 . 1 . . . . . 255 ILE CD1 . 27409 1 85 . 1 1 257 257 ILE HD11 H 1 0.515 0.05 . 1 . . . . . 257 ILE MD . 27409 1 86 . 1 1 257 257 ILE HD12 H 1 0.515 0.05 . 1 . . . . . 257 ILE MD . 27409 1 87 . 1 1 257 257 ILE HD13 H 1 0.515 0.05 . 1 . . . . . 257 ILE MD . 27409 1 88 . 1 1 257 257 ILE CD1 C 13 13.022 0.2 . 1 . . . . . 257 ILE CD1 . 27409 1 89 . 1 1 260 260 ILE HD11 H 1 1.010 0.05 . 1 . . . . . 260 ILE MD . 27409 1 90 . 1 1 260 260 ILE HD12 H 1 1.010 0.05 . 1 . . . . . 260 ILE MD . 27409 1 91 . 1 1 260 260 ILE HD13 H 1 1.010 0.05 . 1 . . . . . 260 ILE MD . 27409 1 92 . 1 1 260 260 ILE CD1 C 13 13.427 0.2 . 1 . . . . . 260 ILE CD1 . 27409 1 93 . 1 1 277 277 ILE HD11 H 1 0.902 0.05 . 1 . . . . . 277 ILE MD . 27409 1 94 . 1 1 277 277 ILE HD12 H 1 0.902 0.05 . 1 . . . . . 277 ILE MD . 27409 1 95 . 1 1 277 277 ILE HD13 H 1 0.902 0.05 . 1 . . . . . 277 ILE MD . 27409 1 96 . 1 1 277 277 ILE CD1 C 13 12.216 0.2 . 1 . . . . . 277 ILE CD1 . 27409 1 97 . 1 1 282 282 MET HE1 H 1 1.255 0.05 . 1 . . . . . 282 MET ME . 27409 1 98 . 1 1 282 282 MET HE2 H 1 1.255 0.05 . 1 . . . . . 282 MET ME . 27409 1 99 . 1 1 282 282 MET HE3 H 1 1.255 0.05 . 1 . . . . . 282 MET ME . 27409 1 100 . 1 1 282 282 MET CE C 13 17.550 0.2 . 1 . . . . . 282 MET CE . 27409 1 101 . 1 1 293 293 ILE HD11 H 1 0.586 0.05 . 1 . . . . . 293 ILE MD . 27409 1 102 . 1 1 293 293 ILE HD12 H 1 0.586 0.05 . 1 . . . . . 293 ILE MD . 27409 1 103 . 1 1 293 293 ILE HD13 H 1 0.586 0.05 . 1 . . . . . 293 ILE MD . 27409 1 104 . 1 1 293 293 ILE CD1 C 13 14.820 0.2 . 1 . . . . . 293 ILE CD1 . 27409 1 105 . 1 1 298 298 ILE HD11 H 1 0.399 0.05 . 1 . . . . . 298 ILE MD . 27409 1 106 . 1 1 298 298 ILE HD12 H 1 0.399 0.05 . 1 . . . . . 298 ILE MD . 27409 1 107 . 1 1 298 298 ILE HD13 H 1 0.399 0.05 . 1 . . . . . 298 ILE MD . 27409 1 108 . 1 1 298 298 ILE CD1 C 13 13.731 0.2 . 1 . . . . . 298 ILE CD1 . 27409 1 109 . 1 1 319 319 ILE HD11 H 1 0.918 0.05 . 1 . . . . . 319 ILE MD . 27409 1 110 . 1 1 319 319 ILE HD12 H 1 0.918 0.05 . 1 . . . . . 319 ILE MD . 27409 1 111 . 1 1 319 319 ILE HD13 H 1 0.918 0.05 . 1 . . . . . 319 ILE MD . 27409 1 112 . 1 1 319 319 ILE CD1 C 13 13.062 0.2 . 1 . . . . . 319 ILE CD1 . 27409 1 113 . 1 1 323 323 ILE HD11 H 1 0.241 0.05 . 1 . . . . . 323 ILE MD . 27409 1 114 . 1 1 323 323 ILE HD12 H 1 0.241 0.05 . 1 . . . . . 323 ILE MD . 27409 1 115 . 1 1 323 323 ILE HD13 H 1 0.241 0.05 . 1 . . . . . 323 ILE MD . 27409 1 116 . 1 1 323 323 ILE CD1 C 13 14.480 0.2 . 1 . . . . . 323 ILE CD1 . 27409 1 stop_ save_