data_27560 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27560 _Entry.Title ; protein-gapped DNA complex (Polymerase beta) ILV Methyl Assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-25 _Entry.Accession_date 2018-07-25 _Entry.Last_release_date 2018-07-26 _Entry.Original_release_date 2018-07-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Cary Liptak . . . . 27560 2 Mariam Mahmoud . M. . . 27560 3 Brian Eckenroth . E. . . 27560 4 Marcus Moreno . V. . . 27560 5 Kyle East . W. . . 27560 6 Khadijeh Alnajjar . S. . . 27560 7 Ji Huang . . . . 27560 8 Jamie Towle-Weicksel . B. . . 27560 9 Sylvie Doubli . . . . 27560 10 'J Patrick' Loria . . . . 27560 11 Joann Sweasy . B. . . 27560 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' . 27560 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Yale University' . 27560 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27560 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 27560 '1H chemical shifts' 228 27560 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-01-24 2018-07-25 update BMRB 'update entry citation' 27560 1 . . 2018-11-15 2018-07-25 original author 'original release' 27560 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18267 'Substrate-dependent millisecond domain motions in DNA polymerase beta' 27560 BMRB 27559 'Apo DNA Polymerase beta' 27560 BMRB 27561 'protein-gapped DNA-nucelotide complex' 27560 BMRB 5208 'Perdeuterated 22 kD Palm-thumb Domain of DNA Polymerase Beta' 27560 DBJ BAC36630 . 27560 DBJ BAE27405 . 27560 DBJ BAE30399 . 27560 GB AAA41900 . 27560 GB AAA41901 . 27560 GB AAB00389 . 27560 GB AAH60998 . 27560 GB AAH98668 . 27560 PDB 1BPB . 27560 PDB 1BPD . 27560 PDB 1BPE . 27560 PDB 1HUO . 27560 PDB 1HUZ . 27560 PDB 1JN3 . 27560 PDB 1NOM . 27560 PDB 1RPL . 27560 PDB 1ZQU . 27560 PDB 1ZQV . 27560 PDB 1ZQW . 27560 PDB 1ZQX . 27560 PDB 1ZQY . 27560 PDB 1ZQZ . 27560 PDB 2BPC . 27560 PDB 2BPF . 27560 PDB 2BPG . 27560 PDB 2VAN . 27560 PDB 3K75 . 27560 PDB 3LQC . 27560 PDB 3UXN . 27560 PDB 3UXO . 27560 PDB 3UXP . 27560 PDB 3V72 . 27560 PDB 3V7J . 27560 PDB 3V7K . 27560 PDB 3V7L . 27560 PDB 6BTE . 27560 PDB 6BTF . 27560 REF NP_035260 . 27560 REF NP_058837 . 27560 REF XP_005066593 . 27560 REF XP_005362476 . 27560 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27560 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30239932 _Citation.Full_citation . _Citation.Title ; I260Q DNA polymerase beta highlights precatalytic conformational rearrangements critical for fidelity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 10740 _Citation.Page_last 10756 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Cary Liptak . . . . 27560 1 2 Mariam Mahmoud . M. . . 27560 1 3 Brian Eckenroth . E. . . 27560 1 4 Marcus Moreno . V. . . 27560 1 5 Kyle East . W. . . 27560 1 6 Khadijeh Alnajjar . S. . . 27560 1 7 Ji Huang . . . . 27560 1 8 Jamie Towle-Weicksel . B. . . 27560 1 9 Sylvie Doubli . . . . 27560 1 10 'J Patrick' Loria . . . . 27560 1 11 Joann Sweasy . B. . . 27560 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27560 _Assembly.ID 1 _Assembly.Name 'protein-gapped DNA 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 'chain A' 1 $DNA_Polymerase_beta A . yes native no no . . . 27560 1 2 template 2 $gapped_DNA_template B . no native no no . . . 27560 1 3 upstream 3 $gapped_DNA_upstream C . no native no no . . . 27560 1 4 downstream 4 $gapped_DNA_downstream D . no native no no . . . 27560 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_Polymerase_beta _Entity.Sf_category entity _Entity.Sf_framecode DNA_Polymerase_beta _Entity.Entry_ID 27560 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_Polymerase_beta _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSKRKAPQETLNGGITDMLV ELANFEKNVSQAIHKYNAYR KAASVIAKYPHKIKSGAEAK KLPGVGTKIAEKIDEFLATG KLRKLEKIRQDDTSSSINFL TRVTGIGPSAARKLVDEGIK TLEDLRKNEDKLNHHQRIGL KYFEDFEKRIPREEMLQMQD IVLNEVKKLDPEYIATVCGS FRRGAESSGDMDVLLTHPNF TSESSKQPKLLHRVVEQLQK VRFITDTLSKGETKFMGVCQ LPSENDENEYPHRRIDIRLI PKDQYYAGVLYFTGSDIFNK NMRAHALEKGFTINEYTIRP LGVTGVAGEPLPVDSEQDIF DYIQWRYREPKDRSE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 335 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes SP P06766 . DPOLB_RAT . . . . . . . . . . . . . . 27560 1 2 yes SP Q8K409 . DPOLB_MOUSE . . . . . . . . . . . . . . 27560 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 . 27560 1 2 . SER . 27560 1 3 . LYS . 27560 1 4 . ARG . 27560 1 5 . LYS . 27560 1 6 . ALA . 27560 1 7 . PRO . 27560 1 8 . GLN . 27560 1 9 . GLU . 27560 1 10 . THR . 27560 1 11 . LEU . 27560 1 12 . ASN . 27560 1 13 . GLY . 27560 1 14 . GLY . 27560 1 15 . ILE . 27560 1 16 . THR . 27560 1 17 . ASP . 27560 1 18 . MET . 27560 1 19 . LEU . 27560 1 20 . VAL . 27560 1 21 . GLU . 27560 1 22 . LEU . 27560 1 23 . ALA . 27560 1 24 . ASN . 27560 1 25 . PHE . 27560 1 26 . GLU . 27560 1 27 . LYS . 27560 1 28 . ASN . 27560 1 29 . VAL . 27560 1 30 . SER . 27560 1 31 . GLN . 27560 1 32 . ALA . 27560 1 33 . ILE . 27560 1 34 . HIS . 27560 1 35 . LYS . 27560 1 36 . TYR . 27560 1 37 . ASN . 27560 1 38 . ALA . 27560 1 39 . TYR . 27560 1 40 . ARG . 27560 1 41 . LYS . 27560 1 42 . ALA . 27560 1 43 . ALA . 27560 1 44 . SER . 27560 1 45 . VAL . 27560 1 46 . ILE . 27560 1 47 . ALA . 27560 1 48 . LYS . 27560 1 49 . TYR . 27560 1 50 . PRO . 27560 1 51 . HIS . 27560 1 52 . LYS . 27560 1 53 . ILE . 27560 1 54 . LYS . 27560 1 55 . SER . 27560 1 56 . GLY . 27560 1 57 . ALA . 27560 1 58 . GLU . 27560 1 59 . ALA . 27560 1 60 . LYS . 27560 1 61 . LYS . 27560 1 62 . LEU . 27560 1 63 . PRO . 27560 1 64 . GLY . 27560 1 65 . VAL . 27560 1 66 . GLY . 27560 1 67 . THR . 27560 1 68 . LYS . 27560 1 69 . ILE . 27560 1 70 . ALA . 27560 1 71 . GLU . 27560 1 72 . LYS . 27560 1 73 . ILE . 27560 1 74 . ASP . 27560 1 75 . GLU . 27560 1 76 . PHE . 27560 1 77 . LEU . 27560 1 78 . ALA . 27560 1 79 . THR . 27560 1 80 . GLY . 27560 1 81 . LYS . 27560 1 82 . LEU . 27560 1 83 . ARG . 27560 1 84 . LYS . 27560 1 85 . LEU . 27560 1 86 . GLU . 27560 1 87 . LYS . 27560 1 88 . ILE . 27560 1 89 . ARG . 27560 1 90 . GLN . 27560 1 91 . ASP . 27560 1 92 . ASP . 27560 1 93 . THR . 27560 1 94 . SER . 27560 1 95 . SER . 27560 1 96 . SER . 27560 1 97 . ILE . 27560 1 98 . ASN . 27560 1 99 . PHE . 27560 1 100 . LEU . 27560 1 101 . THR . 27560 1 102 . ARG . 27560 1 103 . VAL . 27560 1 104 . THR . 27560 1 105 . GLY . 27560 1 106 . ILE . 27560 1 107 . GLY . 27560 1 108 . PRO . 27560 1 109 . SER . 27560 1 110 . ALA . 27560 1 111 . ALA . 27560 1 112 . ARG . 27560 1 113 . LYS . 27560 1 114 . LEU . 27560 1 115 . VAL . 27560 1 116 . ASP . 27560 1 117 . GLU . 27560 1 118 . GLY . 27560 1 119 . ILE . 27560 1 120 . LYS . 27560 1 121 . THR . 27560 1 122 . LEU . 27560 1 123 . GLU . 27560 1 124 . ASP . 27560 1 125 . LEU . 27560 1 126 . ARG . 27560 1 127 . LYS . 27560 1 128 . ASN . 27560 1 129 . GLU . 27560 1 130 . ASP . 27560 1 131 . LYS . 27560 1 132 . LEU . 27560 1 133 . ASN . 27560 1 134 . HIS . 27560 1 135 . HIS . 27560 1 136 . GLN . 27560 1 137 . ARG . 27560 1 138 . ILE . 27560 1 139 . GLY . 27560 1 140 . LEU . 27560 1 141 . LYS . 27560 1 142 . TYR . 27560 1 143 . PHE . 27560 1 144 . GLU . 27560 1 145 . ASP . 27560 1 146 . PHE . 27560 1 147 . GLU . 27560 1 148 . LYS . 27560 1 149 . ARG . 27560 1 150 . ILE . 27560 1 151 . PRO . 27560 1 152 . ARG . 27560 1 153 . GLU . 27560 1 154 . GLU . 27560 1 155 . MET . 27560 1 156 . LEU . 27560 1 157 . GLN . 27560 1 158 . MET . 27560 1 159 . GLN . 27560 1 160 . ASP . 27560 1 161 . ILE . 27560 1 162 . VAL . 27560 1 163 . LEU . 27560 1 164 . ASN . 27560 1 165 . GLU . 27560 1 166 . VAL . 27560 1 167 . LYS . 27560 1 168 . LYS . 27560 1 169 . LEU . 27560 1 170 . ASP . 27560 1 171 . PRO . 27560 1 172 . GLU . 27560 1 173 . TYR . 27560 1 174 . ILE . 27560 1 175 . ALA . 27560 1 176 . THR . 27560 1 177 . VAL . 27560 1 178 . CYS . 27560 1 179 . GLY . 27560 1 180 . SER . 27560 1 181 . PHE . 27560 1 182 . ARG . 27560 1 183 . ARG . 27560 1 184 . GLY . 27560 1 185 . ALA . 27560 1 186 . GLU . 27560 1 187 . SER . 27560 1 188 . SER . 27560 1 189 . GLY . 27560 1 190 . ASP . 27560 1 191 . MET . 27560 1 192 . ASP . 27560 1 193 . VAL . 27560 1 194 . LEU . 27560 1 195 . LEU . 27560 1 196 . THR . 27560 1 197 . HIS . 27560 1 198 . PRO . 27560 1 199 . ASN . 27560 1 200 . PHE . 27560 1 201 . THR . 27560 1 202 . SER . 27560 1 203 . GLU . 27560 1 204 . SER . 27560 1 205 . SER . 27560 1 206 . LYS . 27560 1 207 . GLN . 27560 1 208 . PRO . 27560 1 209 . LYS . 27560 1 210 . LEU . 27560 1 211 . LEU . 27560 1 212 . HIS . 27560 1 213 . ARG . 27560 1 214 . VAL . 27560 1 215 . VAL . 27560 1 216 . GLU . 27560 1 217 . GLN . 27560 1 218 . LEU . 27560 1 219 . GLN . 27560 1 220 . LYS . 27560 1 221 . VAL . 27560 1 222 . ARG . 27560 1 223 . PHE . 27560 1 224 . ILE . 27560 1 225 . THR . 27560 1 226 . ASP . 27560 1 227 . THR . 27560 1 228 . LEU . 27560 1 229 . SER . 27560 1 230 . LYS . 27560 1 231 . GLY . 27560 1 232 . GLU . 27560 1 233 . THR . 27560 1 234 . LYS . 27560 1 235 . PHE . 27560 1 236 . MET . 27560 1 237 . GLY . 27560 1 238 . VAL . 27560 1 239 . CYS . 27560 1 240 . GLN . 27560 1 241 . LEU . 27560 1 242 . PRO . 27560 1 243 . SER . 27560 1 244 . GLU . 27560 1 245 . ASN . 27560 1 246 . ASP . 27560 1 247 . GLU . 27560 1 248 . ASN . 27560 1 249 . GLU . 27560 1 250 . TYR . 27560 1 251 . PRO . 27560 1 252 . HIS . 27560 1 253 . ARG . 27560 1 254 . ARG . 27560 1 255 . ILE . 27560 1 256 . ASP . 27560 1 257 . ILE . 27560 1 258 . ARG . 27560 1 259 . LEU . 27560 1 260 . ILE . 27560 1 261 . PRO . 27560 1 262 . LYS . 27560 1 263 . ASP . 27560 1 264 . GLN . 27560 1 265 . TYR . 27560 1 266 . TYR . 27560 1 267 . ALA . 27560 1 268 . GLY . 27560 1 269 . VAL . 27560 1 270 . LEU . 27560 1 271 . TYR . 27560 1 272 . PHE . 27560 1 273 . THR . 27560 1 274 . GLY . 27560 1 275 . SER . 27560 1 276 . ASP . 27560 1 277 . ILE . 27560 1 278 . PHE . 27560 1 279 . ASN . 27560 1 280 . LYS . 27560 1 281 . ASN . 27560 1 282 . MET . 27560 1 283 . ARG . 27560 1 284 . ALA . 27560 1 285 . HIS . 27560 1 286 . ALA . 27560 1 287 . LEU . 27560 1 288 . GLU . 27560 1 289 . LYS . 27560 1 290 . GLY . 27560 1 291 . PHE . 27560 1 292 . THR . 27560 1 293 . ILE . 27560 1 294 . ASN . 27560 1 295 . GLU . 27560 1 296 . TYR . 27560 1 297 . THR . 27560 1 298 . ILE . 27560 1 299 . ARG . 27560 1 300 . PRO . 27560 1 301 . LEU . 27560 1 302 . GLY . 27560 1 303 . VAL . 27560 1 304 . THR . 27560 1 305 . GLY . 27560 1 306 . VAL . 27560 1 307 . ALA . 27560 1 308 . GLY . 27560 1 309 . GLU . 27560 1 310 . PRO . 27560 1 311 . LEU . 27560 1 312 . PRO . 27560 1 313 . VAL . 27560 1 314 . ASP . 27560 1 315 . SER . 27560 1 316 . GLU . 27560 1 317 . GLN . 27560 1 318 . ASP . 27560 1 319 . ILE . 27560 1 320 . PHE . 27560 1 321 . ASP . 27560 1 322 . TYR . 27560 1 323 . ILE . 27560 1 324 . GLN . 27560 1 325 . TRP . 27560 1 326 . ARG . 27560 1 327 . TYR . 27560 1 328 . ARG . 27560 1 329 . GLU . 27560 1 330 . PRO . 27560 1 331 . LYS . 27560 1 332 . ASP . 27560 1 333 . ARG . 27560 1 334 . SER . 27560 1 335 . GLU . 27560 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 27560 1 . SER 2 2 27560 1 . LYS 3 3 27560 1 . ARG 4 4 27560 1 . LYS 5 5 27560 1 . ALA 6 6 27560 1 . PRO 7 7 27560 1 . GLN 8 8 27560 1 . GLU 9 9 27560 1 . THR 10 10 27560 1 . LEU 11 11 27560 1 . ASN 12 12 27560 1 . GLY 13 13 27560 1 . GLY 14 14 27560 1 . ILE 15 15 27560 1 . THR 16 16 27560 1 . ASP 17 17 27560 1 . MET 18 18 27560 1 . LEU 19 19 27560 1 . VAL 20 20 27560 1 . GLU 21 21 27560 1 . LEU 22 22 27560 1 . ALA 23 23 27560 1 . ASN 24 24 27560 1 . PHE 25 25 27560 1 . GLU 26 26 27560 1 . LYS 27 27 27560 1 . ASN 28 28 27560 1 . VAL 29 29 27560 1 . SER 30 30 27560 1 . GLN 31 31 27560 1 . ALA 32 32 27560 1 . ILE 33 33 27560 1 . HIS 34 34 27560 1 . LYS 35 35 27560 1 . TYR 36 36 27560 1 . ASN 37 37 27560 1 . ALA 38 38 27560 1 . TYR 39 39 27560 1 . ARG 40 40 27560 1 . LYS 41 41 27560 1 . ALA 42 42 27560 1 . ALA 43 43 27560 1 . SER 44 44 27560 1 . VAL 45 45 27560 1 . ILE 46 46 27560 1 . ALA 47 47 27560 1 . LYS 48 48 27560 1 . TYR 49 49 27560 1 . PRO 50 50 27560 1 . HIS 51 51 27560 1 . LYS 52 52 27560 1 . ILE 53 53 27560 1 . LYS 54 54 27560 1 . SER 55 55 27560 1 . GLY 56 56 27560 1 . ALA 57 57 27560 1 . GLU 58 58 27560 1 . ALA 59 59 27560 1 . LYS 60 60 27560 1 . LYS 61 61 27560 1 . LEU 62 62 27560 1 . PRO 63 63 27560 1 . GLY 64 64 27560 1 . VAL 65 65 27560 1 . GLY 66 66 27560 1 . THR 67 67 27560 1 . LYS 68 68 27560 1 . ILE 69 69 27560 1 . ALA 70 70 27560 1 . GLU 71 71 27560 1 . LYS 72 72 27560 1 . ILE 73 73 27560 1 . ASP 74 74 27560 1 . GLU 75 75 27560 1 . PHE 76 76 27560 1 . LEU 77 77 27560 1 . ALA 78 78 27560 1 . THR 79 79 27560 1 . GLY 80 80 27560 1 . LYS 81 81 27560 1 . LEU 82 82 27560 1 . ARG 83 83 27560 1 . LYS 84 84 27560 1 . LEU 85 85 27560 1 . GLU 86 86 27560 1 . LYS 87 87 27560 1 . ILE 88 88 27560 1 . ARG 89 89 27560 1 . GLN 90 90 27560 1 . ASP 91 91 27560 1 . ASP 92 92 27560 1 . THR 93 93 27560 1 . SER 94 94 27560 1 . SER 95 95 27560 1 . SER 96 96 27560 1 . ILE 97 97 27560 1 . ASN 98 98 27560 1 . PHE 99 99 27560 1 . LEU 100 100 27560 1 . THR 101 101 27560 1 . ARG 102 102 27560 1 . VAL 103 103 27560 1 . THR 104 104 27560 1 . GLY 105 105 27560 1 . ILE 106 106 27560 1 . GLY 107 107 27560 1 . PRO 108 108 27560 1 . SER 109 109 27560 1 . ALA 110 110 27560 1 . ALA 111 111 27560 1 . ARG 112 112 27560 1 . LYS 113 113 27560 1 . LEU 114 114 27560 1 . VAL 115 115 27560 1 . ASP 116 116 27560 1 . GLU 117 117 27560 1 . GLY 118 118 27560 1 . ILE 119 119 27560 1 . LYS 120 120 27560 1 . THR 121 121 27560 1 . LEU 122 122 27560 1 . GLU 123 123 27560 1 . ASP 124 124 27560 1 . LEU 125 125 27560 1 . ARG 126 126 27560 1 . LYS 127 127 27560 1 . ASN 128 128 27560 1 . GLU 129 129 27560 1 . ASP 130 130 27560 1 . LYS 131 131 27560 1 . LEU 132 132 27560 1 . ASN 133 133 27560 1 . HIS 134 134 27560 1 . HIS 135 135 27560 1 . GLN 136 136 27560 1 . ARG 137 137 27560 1 . ILE 138 138 27560 1 . GLY 139 139 27560 1 . LEU 140 140 27560 1 . LYS 141 141 27560 1 . TYR 142 142 27560 1 . PHE 143 143 27560 1 . GLU 144 144 27560 1 . ASP 145 145 27560 1 . PHE 146 146 27560 1 . GLU 147 147 27560 1 . LYS 148 148 27560 1 . ARG 149 149 27560 1 . ILE 150 150 27560 1 . PRO 151 151 27560 1 . ARG 152 152 27560 1 . GLU 153 153 27560 1 . GLU 154 154 27560 1 . MET 155 155 27560 1 . LEU 156 156 27560 1 . GLN 157 157 27560 1 . MET 158 158 27560 1 . GLN 159 159 27560 1 . ASP 160 160 27560 1 . ILE 161 161 27560 1 . VAL 162 162 27560 1 . LEU 163 163 27560 1 . ASN 164 164 27560 1 . GLU 165 165 27560 1 . VAL 166 166 27560 1 . LYS 167 167 27560 1 . LYS 168 168 27560 1 . LEU 169 169 27560 1 . ASP 170 170 27560 1 . PRO 171 171 27560 1 . GLU 172 172 27560 1 . TYR 173 173 27560 1 . ILE 174 174 27560 1 . ALA 175 175 27560 1 . THR 176 176 27560 1 . VAL 177 177 27560 1 . CYS 178 178 27560 1 . GLY 179 179 27560 1 . SER 180 180 27560 1 . PHE 181 181 27560 1 . ARG 182 182 27560 1 . ARG 183 183 27560 1 . GLY 184 184 27560 1 . ALA 185 185 27560 1 . GLU 186 186 27560 1 . SER 187 187 27560 1 . SER 188 188 27560 1 . GLY 189 189 27560 1 . ASP 190 190 27560 1 . MET 191 191 27560 1 . ASP 192 192 27560 1 . VAL 193 193 27560 1 . LEU 194 194 27560 1 . LEU 195 195 27560 1 . THR 196 196 27560 1 . HIS 197 197 27560 1 . PRO 198 198 27560 1 . ASN 199 199 27560 1 . PHE 200 200 27560 1 . THR 201 201 27560 1 . SER 202 202 27560 1 . GLU 203 203 27560 1 . SER 204 204 27560 1 . SER 205 205 27560 1 . LYS 206 206 27560 1 . GLN 207 207 27560 1 . PRO 208 208 27560 1 . LYS 209 209 27560 1 . LEU 210 210 27560 1 . LEU 211 211 27560 1 . HIS 212 212 27560 1 . ARG 213 213 27560 1 . VAL 214 214 27560 1 . VAL 215 215 27560 1 . GLU 216 216 27560 1 . GLN 217 217 27560 1 . LEU 218 218 27560 1 . GLN 219 219 27560 1 . LYS 220 220 27560 1 . VAL 221 221 27560 1 . ARG 222 222 27560 1 . PHE 223 223 27560 1 . ILE 224 224 27560 1 . THR 225 225 27560 1 . ASP 226 226 27560 1 . THR 227 227 27560 1 . LEU 228 228 27560 1 . SER 229 229 27560 1 . LYS 230 230 27560 1 . GLY 231 231 27560 1 . GLU 232 232 27560 1 . THR 233 233 27560 1 . LYS 234 234 27560 1 . PHE 235 235 27560 1 . MET 236 236 27560 1 . GLY 237 237 27560 1 . VAL 238 238 27560 1 . CYS 239 239 27560 1 . GLN 240 240 27560 1 . LEU 241 241 27560 1 . PRO 242 242 27560 1 . SER 243 243 27560 1 . GLU 244 244 27560 1 . ASN 245 245 27560 1 . ASP 246 246 27560 1 . GLU 247 247 27560 1 . ASN 248 248 27560 1 . GLU 249 249 27560 1 . TYR 250 250 27560 1 . PRO 251 251 27560 1 . HIS 252 252 27560 1 . ARG 253 253 27560 1 . ARG 254 254 27560 1 . ILE 255 255 27560 1 . ASP 256 256 27560 1 . ILE 257 257 27560 1 . ARG 258 258 27560 1 . LEU 259 259 27560 1 . ILE 260 260 27560 1 . PRO 261 261 27560 1 . LYS 262 262 27560 1 . ASP 263 263 27560 1 . GLN 264 264 27560 1 . TYR 265 265 27560 1 . TYR 266 266 27560 1 . ALA 267 267 27560 1 . GLY 268 268 27560 1 . VAL 269 269 27560 1 . LEU 270 270 27560 1 . TYR 271 271 27560 1 . PHE 272 272 27560 1 . THR 273 273 27560 1 . GLY 274 274 27560 1 . SER 275 275 27560 1 . ASP 276 276 27560 1 . ILE 277 277 27560 1 . PHE 278 278 27560 1 . ASN 279 279 27560 1 . LYS 280 280 27560 1 . ASN 281 281 27560 1 . MET 282 282 27560 1 . ARG 283 283 27560 1 . ALA 284 284 27560 1 . HIS 285 285 27560 1 . ALA 286 286 27560 1 . LEU 287 287 27560 1 . GLU 288 288 27560 1 . LYS 289 289 27560 1 . GLY 290 290 27560 1 . PHE 291 291 27560 1 . THR 292 292 27560 1 . ILE 293 293 27560 1 . ASN 294 294 27560 1 . GLU 295 295 27560 1 . TYR 296 296 27560 1 . THR 297 297 27560 1 . ILE 298 298 27560 1 . ARG 299 299 27560 1 . PRO 300 300 27560 1 . LEU 301 301 27560 1 . GLY 302 302 27560 1 . VAL 303 303 27560 1 . THR 304 304 27560 1 . GLY 305 305 27560 1 . VAL 306 306 27560 1 . ALA 307 307 27560 1 . GLY 308 308 27560 1 . GLU 309 309 27560 1 . PRO 310 310 27560 1 . LEU 311 311 27560 1 . PRO 312 312 27560 1 . VAL 313 313 27560 1 . ASP 314 314 27560 1 . SER 315 315 27560 1 . GLU 316 316 27560 1 . GLN 317 317 27560 1 . ASP 318 318 27560 1 . ILE 319 319 27560 1 . PHE 320 320 27560 1 . ASP 321 321 27560 1 . TYR 322 322 27560 1 . ILE 323 323 27560 1 . GLN 324 324 27560 1 . TRP 325 325 27560 1 . ARG 326 326 27560 1 . TYR 327 327 27560 1 . ARG 328 328 27560 1 . GLU 329 329 27560 1 . PRO 330 330 27560 1 . LYS 331 331 27560 1 . ASP 332 332 27560 1 . ARG 333 333 27560 1 . SER 334 334 27560 1 . GLU 335 335 27560 1 stop_ save_ save_gapped_DNA_template _Entity.Sf_category entity _Entity.Sf_framecode gapped_DNA_template _Entity.Entry_ID 27560 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name gapped_DNA_template _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGACCGACGGCGCATCAGCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 27560 2 2 . DG . 27560 2 3 . DA . 27560 2 4 . DC . 27560 2 5 . DC . 27560 2 6 . DG . 27560 2 7 . DA . 27560 2 8 . DC . 27560 2 9 . DG . 27560 2 10 . DG . 27560 2 11 . DC . 27560 2 12 . DG . 27560 2 13 . DC . 27560 2 14 . DA . 27560 2 15 . DT . 27560 2 16 . DC . 27560 2 17 . DA . 27560 2 18 . DG . 27560 2 19 . DC . 27560 2 20 . DC . 27560 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 27560 2 . DG 2 2 27560 2 . DA 3 3 27560 2 . DC 4 4 27560 2 . DC 5 5 27560 2 . DG 6 6 27560 2 . DA 7 7 27560 2 . DC 8 8 27560 2 . DG 9 9 27560 2 . DG 10 10 27560 2 . DC 11 11 27560 2 . DG 12 12 27560 2 . DC 13 13 27560 2 . DA 14 14 27560 2 . DT 15 15 27560 2 . DC 16 16 27560 2 . DA 17 17 27560 2 . DG 18 18 27560 2 . DC 19 19 27560 2 . DC 20 20 27560 2 stop_ save_ save_gapped_DNA_upstream _Entity.Sf_category entity _Entity.Sf_framecode gapped_DNA_upstream _Entity.Entry_ID 27560 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name gapped_DNA_upstream _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCTGATGCGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 27560 3 2 . DG . 27560 3 3 . DC . 27560 3 4 . DT . 27560 3 5 . DG . 27560 3 6 . DA . 27560 3 7 . DT . 27560 3 8 . DG . 27560 3 9 . DC . 27560 3 10 . DG . 27560 3 11 . DC . 27560 3 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 27560 3 . DG 2 2 27560 3 . DC 3 3 27560 3 . DT 4 4 27560 3 . DG 5 5 27560 3 . DA 6 6 27560 3 . DT 7 7 27560 3 . DG 8 8 27560 3 . DC 9 9 27560 3 . DG 10 10 27560 3 . DC 11 11 27560 3 stop_ save_ save_gapped_DNA_downstream _Entity.Sf_category entity _Entity.Sf_framecode gapped_DNA_downstream _Entity.Entry_ID 27560 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name gapped_DNA_downstream _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GTCGGTCG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 27560 4 2 . DT . 27560 4 3 . DC . 27560 4 4 . DG . 27560 4 5 . DG . 27560 4 6 . DT . 27560 4 7 . DC . 27560 4 8 . DG . 27560 4 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 27560 4 . DT 2 2 27560 4 . DC 3 3 27560 4 . DG 4 4 27560 4 . DG 5 5 27560 4 . DT 6 6 27560 4 . DC 7 7 27560 4 . DG 8 8 27560 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 27560 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_Polymerase_beta . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 27560 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 27560 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_Polymerase_beta . 'purified from the natural source' 'Escherichia coli' . . . Escherichia coli . . . . . . pET43.1b . . . 27560 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27560 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA Polymerase beta' '[U-13C; U-15N; U-2H; 99.5% 1HD-Ile,Leu; 99.5% 1HG-Val]' . . 1 $DNA_Polymerase_beta . . 430 . . uM . . . . 27560 1 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27560 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 27560 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 27560 1 5 'magnesium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 27560 1 6 'gapped DNA template' 'natural abundance' . . . . . . 720 . . mM . . . . 27560 1 7 'gapped DNA upstream' 'natural abundance' . . . . . . 720 . . mM . . . . 27560 1 8 'gapped DNA downstream' 'natural abundance' . . . . . . 720 . . mM . . . . 27560 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27560 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.36 . pH 27560 1 pressure 1 . atm 27560 1 temperature 273 . K 27560 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27560 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27560 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27560 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_v800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode v800 _NMR_spectrometer.Entry_ID 27560 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_i600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode i600 _NMR_spectrometer.Entry_ID 27560 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27560 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 v800 Varian DD2 . 800 . . . 27560 1 2 i600 Varian INOVA . 600 . . . 27560 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 27560 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC methyl' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $i600 . . . . . . . . . . . . . . . . 27560 1 2 HMCM[CG]CBCA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27560 1 3 HMCM[CGCBCA]CO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $i600 . . . . . . . . . . . . . . . . 27560 1 4 HMCM[CBCA]CO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $i600 . . . . . . . . . . . . . . . . 27560 1 5 'Methyl-Methyl HMQC-NOESY-HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27560 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 27560 _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 . . . . . 27560 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 27560 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 27560 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC methyl' . . . 27560 1 2 HMCM[CG]CBCA . . . 27560 1 3 HMCM[CGCBCA]CO . . . 27560 1 4 HMCM[CBCA]CO . . . 27560 1 5 'Methyl-Methyl HMQC-NOESY-HMQC' . . . 27560 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 27560 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 11 11 LEU HD11 H 1 0.794 . . 1 . . . . . 11 L HD1 . 27560 1 2 . 1 1 11 11 LEU HD12 H 1 0.794 . . 1 . . . . . 11 L HD1 . 27560 1 3 . 1 1 11 11 LEU HD13 H 1 0.794 . . 1 . . . . . 11 L HD1 . 27560 1 4 . 1 1 11 11 LEU CD1 C 13 24.656 . . 1 . . . . . 11 L CD1 . 27560 1 5 . 1 1 15 15 ILE HD11 H 1 0.973 . . 1 . . . . . 15 I HD1 . 27560 1 6 . 1 1 15 15 ILE HD12 H 1 0.973 . . 1 . . . . . 15 I HD1 . 27560 1 7 . 1 1 15 15 ILE HD13 H 1 0.973 . . 1 . . . . . 15 I HD1 . 27560 1 8 . 1 1 15 15 ILE CD1 C 13 14.934 . . 1 . . . . . 15 I CD1 . 27560 1 9 . 1 1 19 19 LEU HD11 H 1 0.672 . . 1 . . . . . 19 L HD1 . 27560 1 10 . 1 1 19 19 LEU HD12 H 1 0.672 . . 1 . . . . . 19 L HD1 . 27560 1 11 . 1 1 19 19 LEU HD13 H 1 0.672 . . 1 . . . . . 19 L HD1 . 27560 1 12 . 1 1 19 19 LEU CD1 C 13 26.280 . . 1 . . . . . 19 L CD1 . 27560 1 13 . 1 1 20 20 VAL HG11 H 1 0.884 . . 1 . . . . . 20 V HG1 . 27560 1 14 . 1 1 20 20 VAL HG12 H 1 0.884 . . 1 . . . . . 20 V HG1 . 27560 1 15 . 1 1 20 20 VAL HG13 H 1 0.884 . . 1 . . . . . 20 V HG1 . 27560 1 16 . 1 1 20 20 VAL HG21 H 1 0.954 . . 1 . . . . . 20 V HG2 . 27560 1 17 . 1 1 20 20 VAL HG22 H 1 0.954 . . 1 . . . . . 20 V HG2 . 27560 1 18 . 1 1 20 20 VAL HG23 H 1 0.954 . . 1 . . . . . 20 V HG2 . 27560 1 19 . 1 1 20 20 VAL CG1 C 13 21.181 . . 1 . . . . . 20 V CG1 . 27560 1 20 . 1 1 20 20 VAL CG2 C 13 23.048 . . 1 . . . . . 20 V CG2 . 27560 1 21 . 1 1 22 22 LEU HD11 H 1 0.543 . . 1 . . . . . 22 L HD1 . 27560 1 22 . 1 1 22 22 LEU HD12 H 1 0.543 . . 1 . . . . . 22 L HD1 . 27560 1 23 . 1 1 22 22 LEU HD13 H 1 0.543 . . 1 . . . . . 22 L HD1 . 27560 1 24 . 1 1 22 22 LEU HD21 H 1 0.736 . . 1 . . . . . 22 L HD2 . 27560 1 25 . 1 1 22 22 LEU HD22 H 1 0.736 . . 1 . . . . . 22 L HD2 . 27560 1 26 . 1 1 22 22 LEU HD23 H 1 0.736 . . 1 . . . . . 22 L HD2 . 27560 1 27 . 1 1 22 22 LEU CD1 C 13 22.826 . . 1 . . . . . 22 L CD1 . 27560 1 28 . 1 1 22 22 LEU CD2 C 13 25.218 . . 1 . . . . . 22 L CD2 . 27560 1 29 . 1 1 29 29 VAL HG11 H 1 0.666 . . 1 . . . . . 29 V HG1 . 27560 1 30 . 1 1 29 29 VAL HG12 H 1 0.666 . . 1 . . . . . 29 V HG1 . 27560 1 31 . 1 1 29 29 VAL HG13 H 1 0.666 . . 1 . . . . . 29 V HG1 . 27560 1 32 . 1 1 29 29 VAL HG21 H 1 0.598 . . 1 . . . . . 29 V HG2 . 27560 1 33 . 1 1 29 29 VAL HG22 H 1 0.598 . . 1 . . . . . 29 V HG2 . 27560 1 34 . 1 1 29 29 VAL HG23 H 1 0.598 . . 1 . . . . . 29 V HG2 . 27560 1 35 . 1 1 29 29 VAL CG1 C 13 21.790 . . 1 . . . . . 29 V CG1 . 27560 1 36 . 1 1 29 29 VAL CG2 C 13 21.243 . . 1 . . . . . 29 V CG2 . 27560 1 37 . 1 1 45 45 VAL HG11 H 1 1.056 . . 1 . . . . . 45 V HG1 . 27560 1 38 . 1 1 45 45 VAL HG12 H 1 1.056 . . 1 . . . . . 45 V HG1 . 27560 1 39 . 1 1 45 45 VAL HG13 H 1 1.056 . . 1 . . . . . 45 V HG1 . 27560 1 40 . 1 1 45 45 VAL HG21 H 1 1.064 . . 1 . . . . . 45 V HG2 . 27560 1 41 . 1 1 45 45 VAL HG22 H 1 1.064 . . 1 . . . . . 45 V HG2 . 27560 1 42 . 1 1 45 45 VAL HG23 H 1 1.064 . . 1 . . . . . 45 V HG2 . 27560 1 43 . 1 1 45 45 VAL CG1 C 13 21.912 . . 1 . . . . . 45 V CG1 . 27560 1 44 . 1 1 45 45 VAL CG2 C 13 21.190 . . 1 . . . . . 45 V CG2 . 27560 1 45 . 1 1 46 46 ILE HD11 H 1 0.574 . . 1 . . . . . 46 I HD1 . 27560 1 46 . 1 1 46 46 ILE HD12 H 1 0.574 . . 1 . . . . . 46 I HD1 . 27560 1 47 . 1 1 46 46 ILE HD13 H 1 0.574 . . 1 . . . . . 46 I HD1 . 27560 1 48 . 1 1 46 46 ILE CD1 C 13 13.629 . . 1 . . . . . 46 I CD1 . 27560 1 49 . 1 1 53 53 ILE HD11 H 1 0.682 . . 1 . . . . . 53 I HD1 . 27560 1 50 . 1 1 53 53 ILE HD12 H 1 0.682 . . 1 . . . . . 53 I HD1 . 27560 1 51 . 1 1 53 53 ILE HD13 H 1 0.682 . . 1 . . . . . 53 I HD1 . 27560 1 52 . 1 1 53 53 ILE CD1 C 13 13.311 . . 1 . . . . . 53 I CD1 . 27560 1 53 . 1 1 62 62 LEU HD11 H 1 0.381 . . 1 . . . . . 62 L HD1 . 27560 1 54 . 1 1 62 62 LEU HD12 H 1 0.381 . . 1 . . . . . 62 L HD1 . 27560 1 55 . 1 1 62 62 LEU HD13 H 1 0.381 . . 1 . . . . . 62 L HD1 . 27560 1 56 . 1 1 62 62 LEU HD21 H 1 0.473 . . 1 . . . . . 62 L HD2 . 27560 1 57 . 1 1 62 62 LEU HD22 H 1 0.473 . . 1 . . . . . 62 L HD2 . 27560 1 58 . 1 1 62 62 LEU HD23 H 1 0.473 . . 1 . . . . . 62 L HD2 . 27560 1 59 . 1 1 62 62 LEU CD1 C 13 24.543 . . 1 . . . . . 62 L CD1 . 27560 1 60 . 1 1 62 62 LEU CD2 C 13 22.487 . . 1 . . . . . 62 L CD2 . 27560 1 61 . 1 1 69 69 ILE HD11 H 1 0.763 . . 1 . . . . . 69 I HD1 . 27560 1 62 . 1 1 69 69 ILE HD12 H 1 0.763 . . 1 . . . . . 69 I HD1 . 27560 1 63 . 1 1 69 69 ILE HD13 H 1 0.763 . . 1 . . . . . 69 I HD1 . 27560 1 64 . 1 1 69 69 ILE CD1 C 13 13.554 . . 1 . . . . . 69 I CD1 . 27560 1 65 . 1 1 73 73 ILE HD11 H 1 0.654 . . 1 . . . . . 73 I HD1 . 27560 1 66 . 1 1 73 73 ILE HD12 H 1 0.654 . . 1 . . . . . 73 I HD1 . 27560 1 67 . 1 1 73 73 ILE HD13 H 1 0.654 . . 1 . . . . . 73 I HD1 . 27560 1 68 . 1 1 73 73 ILE CD1 C 13 14.948 . . 1 . . . . . 73 I CD1 . 27560 1 69 . 1 1 77 77 LEU HD11 H 1 0.694 . . 1 . . . . . 77 L HD1 . 27560 1 70 . 1 1 77 77 LEU HD12 H 1 0.694 . . 1 . . . . . 77 L HD1 . 27560 1 71 . 1 1 77 77 LEU HD13 H 1 0.694 . . 1 . . . . . 77 L HD1 . 27560 1 72 . 1 1 77 77 LEU CD1 C 13 22.165 . . 1 . . . . . 77 L CD1 . 27560 1 73 . 1 1 82 82 LEU HD11 H 1 1.059 . . 1 . . . . . 82 L HD1 . 27560 1 74 . 1 1 82 82 LEU HD12 H 1 1.059 . . 1 . . . . . 82 L HD1 . 27560 1 75 . 1 1 82 82 LEU HD13 H 1 1.059 . . 1 . . . . . 82 L HD1 . 27560 1 76 . 1 1 82 82 LEU CD1 C 13 25.403 . . 1 . . . . . 82 L CD1 . 27560 1 77 . 1 1 85 85 LEU HD21 H 1 0.865 . . 1 . . . . . 85 L HD2 . 27560 1 78 . 1 1 85 85 LEU HD22 H 1 0.865 . . 1 . . . . . 85 L HD2 . 27560 1 79 . 1 1 85 85 LEU HD23 H 1 0.865 . . 1 . . . . . 85 L HD2 . 27560 1 80 . 1 1 85 85 LEU CD2 C 13 24.756 . . 1 . . . . . 85 L CD2 . 27560 1 81 . 1 1 88 88 ILE HD11 H 1 0.265 . . 1 . . . . . 88 I HD1 . 27560 1 82 . 1 1 88 88 ILE HD12 H 1 0.265 . . 1 . . . . . 88 I HD1 . 27560 1 83 . 1 1 88 88 ILE HD13 H 1 0.265 . . 1 . . . . . 88 I HD1 . 27560 1 84 . 1 1 88 88 ILE CD1 C 13 13.628 . . 1 . . . . . 88 I CD1 . 27560 1 85 . 1 1 97 97 ILE HD11 H 1 0.824 . . 1 . . . . . 97 I HD1 . 27560 1 86 . 1 1 97 97 ILE HD12 H 1 0.824 . . 1 . . . . . 97 I HD1 . 27560 1 87 . 1 1 97 97 ILE HD13 H 1 0.824 . . 1 . . . . . 97 I HD1 . 27560 1 88 . 1 1 97 97 ILE CD1 C 13 13.706 . . 1 . . . . . 97 I CD1 . 27560 1 89 . 1 1 119 119 ILE HD11 H 1 0.694 . . 1 . . . . . 119 I HD1 . 27560 1 90 . 1 1 119 119 ILE HD12 H 1 0.694 . . 1 . . . . . 119 I HD1 . 27560 1 91 . 1 1 119 119 ILE HD13 H 1 0.694 . . 1 . . . . . 119 I HD1 . 27560 1 92 . 1 1 119 119 ILE CD1 C 13 13.995 . . 1 . . . . . 119 I CD1 . 27560 1 93 . 1 1 150 150 ILE HD11 H 1 0.574 . . 1 . . . . . 150 I HD1 . 27560 1 94 . 1 1 150 150 ILE HD12 H 1 0.574 . . 1 . . . . . 150 I HD1 . 27560 1 95 . 1 1 150 150 ILE HD13 H 1 0.574 . . 1 . . . . . 150 I HD1 . 27560 1 96 . 1 1 150 150 ILE CD1 C 13 12.948 . . 1 . . . . . 150 I CD1 . 27560 1 97 . 1 1 156 156 LEU HD11 H 1 0.990 . . 1 . . . . . 156 L HD1 . 27560 1 98 . 1 1 156 156 LEU HD12 H 1 0.990 . . 1 . . . . . 156 L HD1 . 27560 1 99 . 1 1 156 156 LEU HD13 H 1 0.990 . . 1 . . . . . 156 L HD1 . 27560 1 100 . 1 1 156 156 LEU HD21 H 1 1.061 . . 1 . . . . . 156 L HD2 . 27560 1 101 . 1 1 156 156 LEU HD22 H 1 1.061 . . 1 . . . . . 156 L HD2 . 27560 1 102 . 1 1 156 156 LEU HD23 H 1 1.061 . . 1 . . . . . 156 L HD2 . 27560 1 103 . 1 1 156 156 LEU CD1 C 13 25.694 . . 1 . . . . . 156 L CD1 . 27560 1 104 . 1 1 156 156 LEU CD2 C 13 22.983 . . 1 . . . . . 156 L CD2 . 27560 1 105 . 1 1 161 161 ILE HD11 H 1 0.613 . . 1 . . . . . 161 I HD1 . 27560 1 106 . 1 1 161 161 ILE HD12 H 1 0.613 . . 1 . . . . . 161 I HD1 . 27560 1 107 . 1 1 161 161 ILE HD13 H 1 0.613 . . 1 . . . . . 161 I HD1 . 27560 1 108 . 1 1 161 161 ILE CD1 C 13 14.272 . . 1 . . . . . 161 I CD1 . 27560 1 109 . 1 1 162 162 VAL HG11 H 1 0.754 . . 1 . . . . . 162 V HG1 . 27560 1 110 . 1 1 162 162 VAL HG12 H 1 0.754 . . 1 . . . . . 162 V HG1 . 27560 1 111 . 1 1 162 162 VAL HG13 H 1 0.754 . . 1 . . . . . 162 V HG1 . 27560 1 112 . 1 1 162 162 VAL HG21 H 1 0.611 . . 1 . . . . . 162 V HG2 . 27560 1 113 . 1 1 162 162 VAL HG22 H 1 0.611 . . 1 . . . . . 162 V HG2 . 27560 1 114 . 1 1 162 162 VAL HG23 H 1 0.611 . . 1 . . . . . 162 V HG2 . 27560 1 115 . 1 1 162 162 VAL CG1 C 13 23.610 . . 1 . . . . . 162 V CG1 . 27560 1 116 . 1 1 162 162 VAL CG2 C 13 20.326 . . 1 . . . . . 162 V CG2 . 27560 1 117 . 1 1 163 163 LEU HD11 H 1 0.871 . . 1 . . . . . 163 L HD1 . 27560 1 118 . 1 1 163 163 LEU HD12 H 1 0.871 . . 1 . . . . . 163 L HD1 . 27560 1 119 . 1 1 163 163 LEU HD13 H 1 0.871 . . 1 . . . . . 163 L HD1 . 27560 1 120 . 1 1 163 163 LEU HD21 H 1 0.852 . . 1 . . . . . 163 L HD2 . 27560 1 121 . 1 1 163 163 LEU HD22 H 1 0.852 . . 1 . . . . . 163 L HD2 . 27560 1 122 . 1 1 163 163 LEU HD23 H 1 0.852 . . 1 . . . . . 163 L HD2 . 27560 1 123 . 1 1 163 163 LEU CD1 C 13 24.417 . . 1 . . . . . 163 L CD1 . 27560 1 124 . 1 1 163 163 LEU CD2 C 13 22.786 . . 1 . . . . . 163 L CD2 . 27560 1 125 . 1 1 174 174 ILE HD11 H 1 0.654 . . 1 . . . . . 174 I HD1 . 27560 1 126 . 1 1 174 174 ILE HD12 H 1 0.654 . . 1 . . . . . 174 I HD1 . 27560 1 127 . 1 1 174 174 ILE HD13 H 1 0.654 . . 1 . . . . . 174 I HD1 . 27560 1 128 . 1 1 174 174 ILE CD1 C 13 13.399 . . 1 . . . . . 174 I CD1 . 27560 1 129 . 1 1 177 177 VAL HG11 H 1 0.874 . . 1 . . . . . 177 V HG1 . 27560 1 130 . 1 1 177 177 VAL HG12 H 1 0.874 . . 1 . . . . . 177 V HG1 . 27560 1 131 . 1 1 177 177 VAL HG13 H 1 0.874 . . 1 . . . . . 177 V HG1 . 27560 1 132 . 1 1 177 177 VAL HG21 H 1 0.915 . . 1 . . . . . 177 V HG2 . 27560 1 133 . 1 1 177 177 VAL HG22 H 1 0.915 . . 1 . . . . . 177 V HG2 . 27560 1 134 . 1 1 177 177 VAL HG23 H 1 0.915 . . 1 . . . . . 177 V HG2 . 27560 1 135 . 1 1 177 177 VAL CG1 C 13 21.645 . . 1 . . . . . 177 V CG1 . 27560 1 136 . 1 1 177 177 VAL CG2 C 13 23.452 . . 1 . . . . . 177 V CG2 . 27560 1 137 . 1 1 193 193 VAL HG11 H 1 0.700 . . 1 . . . . . 193 V HG1 . 27560 1 138 . 1 1 193 193 VAL HG12 H 1 0.700 . . 1 . . . . . 193 V HG1 . 27560 1 139 . 1 1 193 193 VAL HG13 H 1 0.700 . . 1 . . . . . 193 V HG1 . 27560 1 140 . 1 1 193 193 VAL HG21 H 1 0.909 . . 1 . . . . . 193 V HG2 . 27560 1 141 . 1 1 193 193 VAL HG22 H 1 0.909 . . 1 . . . . . 193 V HG2 . 27560 1 142 . 1 1 193 193 VAL HG23 H 1 0.909 . . 1 . . . . . 193 V HG2 . 27560 1 143 . 1 1 193 193 VAL CG1 C 13 20.825 . . 1 . . . . . 193 V CG1 . 27560 1 144 . 1 1 193 193 VAL CG2 C 13 21.582 . . 1 . . . . . 193 V CG2 . 27560 1 145 . 1 1 194 194 LEU HD21 H 1 0.712 . . 1 . . . . . 194 L HD2 . 27560 1 146 . 1 1 194 194 LEU HD22 H 1 0.712 . . 1 . . . . . 194 L HD2 . 27560 1 147 . 1 1 194 194 LEU HD23 H 1 0.712 . . 1 . . . . . 194 L HD2 . 27560 1 148 . 1 1 194 194 LEU CD2 C 13 24.751 . . 1 . . . . . 194 L CD2 . 27560 1 149 . 1 1 195 195 LEU HD11 H 1 0.674 . . 1 . . . . . 195 L HD1 . 27560 1 150 . 1 1 195 195 LEU HD12 H 1 0.674 . . 1 . . . . . 195 L HD1 . 27560 1 151 . 1 1 195 195 LEU HD13 H 1 0.674 . . 1 . . . . . 195 L HD1 . 27560 1 152 . 1 1 195 195 LEU HD21 H 1 0.680 . . 1 . . . . . 195 L HD2 . 27560 1 153 . 1 1 195 195 LEU HD22 H 1 0.680 . . 1 . . . . . 195 L HD2 . 27560 1 154 . 1 1 195 195 LEU HD23 H 1 0.680 . . 1 . . . . . 195 L HD2 . 27560 1 155 . 1 1 195 195 LEU CD1 C 13 26.173 . . 1 . . . . . 195 L CD1 . 27560 1 156 . 1 1 195 195 LEU CD2 C 13 23.053 . . 1 . . . . . 195 L CD2 . 27560 1 157 . 1 1 210 210 LEU HD11 H 1 0.674 . . 1 . . . . . 210 L HD1 . 27560 1 158 . 1 1 210 210 LEU HD12 H 1 0.674 . . 1 . . . . . 210 L HD1 . 27560 1 159 . 1 1 210 210 LEU HD13 H 1 0.674 . . 1 . . . . . 210 L HD1 . 27560 1 160 . 1 1 210 210 LEU HD21 H 1 0.282 . . 1 . . . . . 210 L HD2 . 27560 1 161 . 1 1 210 210 LEU HD22 H 1 0.282 . . 1 . . . . . 210 L HD2 . 27560 1 162 . 1 1 210 210 LEU HD23 H 1 0.282 . . 1 . . . . . 210 L HD2 . 27560 1 163 . 1 1 210 210 LEU CD1 C 13 26.647 . . 1 . . . . . 210 L CD1 . 27560 1 164 . 1 1 210 210 LEU CD2 C 13 21.046 . . 1 . . . . . 210 L CD2 . 27560 1 165 . 1 1 214 214 VAL HG11 H 1 0.502 . . 1 . . . . . 214 V HG1 . 27560 1 166 . 1 1 214 214 VAL HG12 H 1 0.502 . . 1 . . . . . 214 V HG1 . 27560 1 167 . 1 1 214 214 VAL HG13 H 1 0.502 . . 1 . . . . . 214 V HG1 . 27560 1 168 . 1 1 214 214 VAL HG21 H 1 0.562 . . 1 . . . . . 214 V HG2 . 27560 1 169 . 1 1 214 214 VAL HG22 H 1 0.562 . . 1 . . . . . 214 V HG2 . 27560 1 170 . 1 1 214 214 VAL HG23 H 1 0.562 . . 1 . . . . . 214 V HG2 . 27560 1 171 . 1 1 214 214 VAL CG1 C 13 20.350 . . 1 . . . . . 214 V CG1 . 27560 1 172 . 1 1 214 214 VAL CG2 C 13 22.680 . . 1 . . . . . 214 V CG2 . 27560 1 173 . 1 1 215 215 VAL HG11 H 1 0.176 . . 1 . . . . . 215 V HG1 . 27560 1 174 . 1 1 215 215 VAL HG12 H 1 0.176 . . 1 . . . . . 215 V HG1 . 27560 1 175 . 1 1 215 215 VAL HG13 H 1 0.176 . . 1 . . . . . 215 V HG1 . 27560 1 176 . 1 1 215 215 VAL HG21 H 1 0.221 . . 1 . . . . . 215 V HG2 . 27560 1 177 . 1 1 215 215 VAL HG22 H 1 0.221 . . 1 . . . . . 215 V HG2 . 27560 1 178 . 1 1 215 215 VAL HG23 H 1 0.221 . . 1 . . . . . 215 V HG2 . 27560 1 179 . 1 1 215 215 VAL CG1 C 13 20.506 . . 1 . . . . . 215 V CG1 . 27560 1 180 . 1 1 215 215 VAL CG2 C 13 21.758 . . 1 . . . . . 215 V CG2 . 27560 1 181 . 1 1 221 221 VAL HG11 H 1 0.940 . . 1 . . . . . 221 V HG1 . 27560 1 182 . 1 1 221 221 VAL HG12 H 1 0.940 . . 1 . . . . . 221 V HG1 . 27560 1 183 . 1 1 221 221 VAL HG13 H 1 0.940 . . 1 . . . . . 221 V HG1 . 27560 1 184 . 1 1 221 221 VAL HG21 H 1 0.976 . . 1 . . . . . 221 V HG2 . 27560 1 185 . 1 1 221 221 VAL HG22 H 1 0.976 . . 1 . . . . . 221 V HG2 . 27560 1 186 . 1 1 221 221 VAL HG23 H 1 0.976 . . 1 . . . . . 221 V HG2 . 27560 1 187 . 1 1 221 221 VAL CG1 C 13 20.677 . . 1 . . . . . 221 V CG1 . 27560 1 188 . 1 1 221 221 VAL CG2 C 13 18.436 . . 1 . . . . . 221 V CG2 . 27560 1 189 . 1 1 224 224 ILE HD11 H 1 0.663 . . 1 . . . . . 224 I HD1 . 27560 1 190 . 1 1 224 224 ILE HD12 H 1 0.663 . . 1 . . . . . 224 I HD1 . 27560 1 191 . 1 1 224 224 ILE HD13 H 1 0.663 . . 1 . . . . . 224 I HD1 . 27560 1 192 . 1 1 224 224 ILE CD1 C 13 14.102 . . 1 . . . . . 224 I CD1 . 27560 1 193 . 1 1 228 228 LEU HD11 H 1 0.707 . . 1 . . . . . 228 L HD1 . 27560 1 194 . 1 1 228 228 LEU HD12 H 1 0.707 . . 1 . . . . . 228 L HD1 . 27560 1 195 . 1 1 228 228 LEU HD13 H 1 0.707 . . 1 . . . . . 228 L HD1 . 27560 1 196 . 1 1 228 228 LEU HD21 H 1 0.714 . . 1 . . . . . 228 L HD2 . 27560 1 197 . 1 1 228 228 LEU HD22 H 1 0.714 . . 1 . . . . . 228 L HD2 . 27560 1 198 . 1 1 228 228 LEU HD23 H 1 0.714 . . 1 . . . . . 228 L HD2 . 27560 1 199 . 1 1 228 228 LEU CD1 C 13 24.977 . . 1 . . . . . 228 L CD1 . 27560 1 200 . 1 1 228 228 LEU CD2 C 13 22.318 . . 1 . . . . . 228 L CD2 . 27560 1 201 . 1 1 241 241 LEU HD11 H 1 0.368 . . 1 . . . . . 241 L HD1 . 27560 1 202 . 1 1 241 241 LEU HD12 H 1 0.368 . . 1 . . . . . 241 L HD1 . 27560 1 203 . 1 1 241 241 LEU HD13 H 1 0.368 . . 1 . . . . . 241 L HD1 . 27560 1 204 . 1 1 241 241 LEU HD21 H 1 0.663 . . 1 . . . . . 241 L HD2 . 27560 1 205 . 1 1 241 241 LEU HD22 H 1 0.663 . . 1 . . . . . 241 L HD2 . 27560 1 206 . 1 1 241 241 LEU HD23 H 1 0.663 . . 1 . . . . . 241 L HD2 . 27560 1 207 . 1 1 241 241 LEU CD1 C 13 24.734 . . 1 . . . . . 241 L CD1 . 27560 1 208 . 1 1 241 241 LEU CD2 C 13 24.089 . . 1 . . . . . 241 L CD2 . 27560 1 209 . 1 1 255 255 ILE HD11 H 1 0.833 . . 1 . . . . . 255 I HD1 . 27560 1 210 . 1 1 255 255 ILE HD12 H 1 0.833 . . 1 . . . . . 255 I HD1 . 27560 1 211 . 1 1 255 255 ILE HD13 H 1 0.833 . . 1 . . . . . 255 I HD1 . 27560 1 212 . 1 1 255 255 ILE CD1 C 13 14.037 . . 1 . . . . . 255 I CD1 . 27560 1 213 . 1 1 257 257 ILE HD11 H 1 0.505 . . 1 . . . . . 257 I HD1 . 27560 1 214 . 1 1 257 257 ILE HD12 H 1 0.505 . . 1 . . . . . 257 I HD1 . 27560 1 215 . 1 1 257 257 ILE HD13 H 1 0.505 . . 1 . . . . . 257 I HD1 . 27560 1 216 . 1 1 257 257 ILE CD1 C 13 12.801 . . 1 . . . . . 257 I CD1 . 27560 1 217 . 1 1 259 259 LEU HD11 H 1 0.773 . . 1 . . . . . 259 L HD1 . 27560 1 218 . 1 1 259 259 LEU HD12 H 1 0.773 . . 1 . . . . . 259 L HD1 . 27560 1 219 . 1 1 259 259 LEU HD13 H 1 0.773 . . 1 . . . . . 259 L HD1 . 27560 1 220 . 1 1 259 259 LEU HD21 H 1 0.528 . . 1 . . . . . 259 L HD2 . 27560 1 221 . 1 1 259 259 LEU HD22 H 1 0.528 . . 1 . . . . . 259 L HD2 . 27560 1 222 . 1 1 259 259 LEU HD23 H 1 0.528 . . 1 . . . . . 259 L HD2 . 27560 1 223 . 1 1 259 259 LEU CD1 C 13 22.902 . . 1 . . . . . 259 L CD1 . 27560 1 224 . 1 1 259 259 LEU CD2 C 13 27.644 . . 1 . . . . . 259 L CD2 . 27560 1 225 . 1 1 260 260 ILE HD11 H 1 0.911 . . 1 . . . . . 260 I HD1 . 27560 1 226 . 1 1 260 260 ILE HD12 H 1 0.911 . . 1 . . . . . 260 I HD1 . 27560 1 227 . 1 1 260 260 ILE HD13 H 1 0.911 . . 1 . . . . . 260 I HD1 . 27560 1 228 . 1 1 260 260 ILE CD1 C 13 12.792 . . 1 . . . . . 260 I CD1 . 27560 1 229 . 1 1 269 269 VAL HG11 H 1 0.155 . . 1 . . . . . 269 V HG1 . 27560 1 230 . 1 1 269 269 VAL HG12 H 1 0.155 . . 1 . . . . . 269 V HG1 . 27560 1 231 . 1 1 269 269 VAL HG13 H 1 0.155 . . 1 . . . . . 269 V HG1 . 27560 1 232 . 1 1 269 269 VAL HG21 H 1 0.878 . . 1 . . . . . 269 V HG2 . 27560 1 233 . 1 1 269 269 VAL HG22 H 1 0.878 . . 1 . . . . . 269 V HG2 . 27560 1 234 . 1 1 269 269 VAL HG23 H 1 0.878 . . 1 . . . . . 269 V HG2 . 27560 1 235 . 1 1 269 269 VAL CG1 C 13 22.148 . . 1 . . . . . 269 V CG1 . 27560 1 236 . 1 1 269 269 VAL CG2 C 13 21.102 . . 1 . . . . . 269 V CG2 . 27560 1 237 . 1 1 270 270 LEU HD11 H 1 1.054 . . 1 . . . . . 270 L HD1 . 27560 1 238 . 1 1 270 270 LEU HD12 H 1 1.054 . . 1 . . . . . 270 L HD1 . 27560 1 239 . 1 1 270 270 LEU HD13 H 1 1.054 . . 1 . . . . . 270 L HD1 . 27560 1 240 . 1 1 270 270 LEU HD21 H 1 0.997 . . 1 . . . . . 270 L HD2 . 27560 1 241 . 1 1 270 270 LEU HD22 H 1 0.997 . . 1 . . . . . 270 L HD2 . 27560 1 242 . 1 1 270 270 LEU HD23 H 1 0.997 . . 1 . . . . . 270 L HD2 . 27560 1 243 . 1 1 270 270 LEU CD1 C 13 25.762 . . 1 . . . . . 270 L CD1 . 27560 1 244 . 1 1 270 270 LEU CD2 C 13 26.900 . . 1 . . . . . 270 L CD2 . 27560 1 245 . 1 1 277 277 ILE HD11 H 1 0.754 . . 1 . . . . . 277 I HD1 . 27560 1 246 . 1 1 277 277 ILE HD12 H 1 0.754 . . 1 . . . . . 277 I HD1 . 27560 1 247 . 1 1 277 277 ILE HD13 H 1 0.754 . . 1 . . . . . 277 I HD1 . 27560 1 248 . 1 1 277 277 ILE CD1 C 13 11.556 . . 1 . . . . . 277 I CD1 . 27560 1 249 . 1 1 287 287 LEU HD11 H 1 0.890 . . 1 . . . . . 287 L HD1 . 27560 1 250 . 1 1 287 287 LEU HD12 H 1 0.890 . . 1 . . . . . 287 L HD1 . 27560 1 251 . 1 1 287 287 LEU HD13 H 1 0.890 . . 1 . . . . . 287 L HD1 . 27560 1 252 . 1 1 287 287 LEU HD21 H 1 0.866 . . 1 . . . . . 287 L HD2 . 27560 1 253 . 1 1 287 287 LEU HD22 H 1 0.866 . . 1 . . . . . 287 L HD2 . 27560 1 254 . 1 1 287 287 LEU HD23 H 1 0.866 . . 1 . . . . . 287 L HD2 . 27560 1 255 . 1 1 287 287 LEU CD1 C 13 23.790 . . 1 . . . . . 287 L CD1 . 27560 1 256 . 1 1 287 287 LEU CD2 C 13 24.668 . . 1 . . . . . 287 L CD2 . 27560 1 257 . 1 1 293 293 ILE HD11 H 1 0.542 . . 1 . . . . . 293 I HD1 . 27560 1 258 . 1 1 293 293 ILE HD12 H 1 0.542 . . 1 . . . . . 293 I HD1 . 27560 1 259 . 1 1 293 293 ILE HD13 H 1 0.542 . . 1 . . . . . 293 I HD1 . 27560 1 260 . 1 1 293 293 ILE CD1 C 13 14.924 . . 1 . . . . . 293 I CD1 . 27560 1 261 . 1 1 298 298 ILE HD11 H 1 0.373 . . 1 . . . . . 298 I HD1 . 27560 1 262 . 1 1 298 298 ILE HD12 H 1 0.373 . . 1 . . . . . 298 I HD1 . 27560 1 263 . 1 1 298 298 ILE HD13 H 1 0.373 . . 1 . . . . . 298 I HD1 . 27560 1 264 . 1 1 298 298 ILE CD1 C 13 13.714 . . 1 . . . . . 298 I CD1 . 27560 1 265 . 1 1 301 301 LEU HD11 H 1 0.638 . . 1 . . . . . 301 L HD1 . 27560 1 266 . 1 1 301 301 LEU HD12 H 1 0.638 . . 1 . . . . . 301 L HD1 . 27560 1 267 . 1 1 301 301 LEU HD13 H 1 0.638 . . 1 . . . . . 301 L HD1 . 27560 1 268 . 1 1 301 301 LEU HD21 H 1 0.589 . . 1 . . . . . 301 L HD2 . 27560 1 269 . 1 1 301 301 LEU HD22 H 1 0.589 . . 1 . . . . . 301 L HD2 . 27560 1 270 . 1 1 301 301 LEU HD23 H 1 0.589 . . 1 . . . . . 301 L HD2 . 27560 1 271 . 1 1 301 301 LEU CD1 C 13 24.755 . . 1 . . . . . 301 L CD1 . 27560 1 272 . 1 1 301 301 LEU CD2 C 13 23.447 . . 1 . . . . . 301 L CD2 . 27560 1 273 . 1 1 306 306 VAL HG11 H 1 0.783 . . 1 . . . . . 306 V HG1 . 27560 1 274 . 1 1 306 306 VAL HG12 H 1 0.783 . . 1 . . . . . 306 V HG1 . 27560 1 275 . 1 1 306 306 VAL HG13 H 1 0.783 . . 1 . . . . . 306 V HG1 . 27560 1 276 . 1 1 306 306 VAL HG21 H 1 0.858 . . 1 . . . . . 306 V HG2 . 27560 1 277 . 1 1 306 306 VAL HG22 H 1 0.858 . . 1 . . . . . 306 V HG2 . 27560 1 278 . 1 1 306 306 VAL HG23 H 1 0.858 . . 1 . . . . . 306 V HG2 . 27560 1 279 . 1 1 306 306 VAL CG1 C 13 20.721 . . 1 . . . . . 306 V CG1 . 27560 1 280 . 1 1 306 306 VAL CG2 C 13 20.723 . . 1 . . . . . 306 V CG2 . 27560 1 281 . 1 1 311 311 LEU HD11 H 1 0.859 . . 1 . . . . . 311 L HD1 . 27560 1 282 . 1 1 311 311 LEU HD12 H 1 0.859 . . 1 . . . . . 311 L HD1 . 27560 1 283 . 1 1 311 311 LEU HD13 H 1 0.859 . . 1 . . . . . 311 L HD1 . 27560 1 284 . 1 1 311 311 LEU HD21 H 1 0.206 . . 1 . . . . . 311 L HD2 . 27560 1 285 . 1 1 311 311 LEU HD22 H 1 0.206 . . 1 . . . . . 311 L HD2 . 27560 1 286 . 1 1 311 311 LEU HD23 H 1 0.206 . . 1 . . . . . 311 L HD2 . 27560 1 287 . 1 1 311 311 LEU CD1 C 13 22.714 . . 1 . . . . . 311 L CD1 . 27560 1 288 . 1 1 311 311 LEU CD2 C 13 24.459 . . 1 . . . . . 311 L CD2 . 27560 1 289 . 1 1 313 313 VAL HG11 H 1 1.119 . . 1 . . . . . 313 V HG1 . 27560 1 290 . 1 1 313 313 VAL HG12 H 1 1.119 . . 1 . . . . . 313 V HG1 . 27560 1 291 . 1 1 313 313 VAL HG13 H 1 1.119 . . 1 . . . . . 313 V HG1 . 27560 1 292 . 1 1 313 313 VAL HG21 H 1 1.220 . . 1 . . . . . 313 V HG2 . 27560 1 293 . 1 1 313 313 VAL HG22 H 1 1.220 . . 1 . . . . . 313 V HG2 . 27560 1 294 . 1 1 313 313 VAL HG23 H 1 1.220 . . 1 . . . . . 313 V HG2 . 27560 1 295 . 1 1 313 313 VAL CG1 C 13 22.187 . . 1 . . . . . 313 V CG1 . 27560 1 296 . 1 1 313 313 VAL CG2 C 13 24.422 . . 1 . . . . . 313 V CG2 . 27560 1 297 . 1 1 319 319 ILE HD11 H 1 0.906 . . 1 . . . . . 319 I HD1 . 27560 1 298 . 1 1 319 319 ILE HD12 H 1 0.906 . . 1 . . . . . 319 I HD1 . 27560 1 299 . 1 1 319 319 ILE HD13 H 1 0.906 . . 1 . . . . . 319 I HD1 . 27560 1 300 . 1 1 319 319 ILE CD1 C 13 12.931 . . 1 . . . . . 319 I CD1 . 27560 1 301 . 1 1 323 323 ILE HD11 H 1 0.199 . . 1 . . . . . 323 I HD1 . 27560 1 302 . 1 1 323 323 ILE HD12 H 1 0.199 . . 1 . . . . . 323 I HD1 . 27560 1 303 . 1 1 323 323 ILE HD13 H 1 0.199 . . 1 . . . . . 323 I HD1 . 27560 1 304 . 1 1 323 323 ILE CD1 C 13 14.612 . . 1 . . . . . 323 I CD1 . 27560 1 stop_ save_