data_30038 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30038 _Entry.Title ; Solution Structure of DNA Dodecamer with 8-oxoguanine at 4th Position ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-03-18 _Entry.Accession_date 2016-03-18 _Entry.Last_release_date 2016-07-20 _Entry.Original_release_date 2016-07-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 H. Miears H. L. . . 30038 2 D. Gruber D. R. . . 30038 3 J. Hoppins J. J. . . 30038 4 A. Kiryutin A. S. . . 30038 5 R. Kasymov R. D. . . 30038 6 A. Yurkovskaya A. V. . . 30038 7 D. Zharkov D. O. . . 30038 8 S. Smirnov S. L. . . 30038 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30038 'DNA adduct' . 30038 'DNA damage' . 30038 Drew-Dickerson . 30038 dodecamer . 30038 lesion . 30038 'modified DNA' . 30038 non-canonical . 30038 'oxidized DNA' . 30038 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 30038 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 186 30038 '31P chemical shifts' 14 30038 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-07-20 . original BMRB . 30038 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30044 'DNA Dodecamer with 8-oxoguanine at 10th Position' 30038 PDB 5IV1 'BMRB Entry Tracking System' 30038 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30038 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structure of 8-oxoguanine in the EcoRI recognition site and loss of EcoRI function/recognition. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 H. Miears H. L. . . 30038 1 2 D. Gruber D. R. . . 30038 1 3 J. Hoppins J. J. . . 30038 1 4 A. Kiryutin A. S. . . 30038 1 5 R. Kasymov R. D. . . 30038 1 6 A. Yurkovskaya A. V. . . 30038 1 7 D. Zharkov D. O. . . 30038 1 8 S. Smirnov S. L. . . 30038 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30038 _Assembly.ID 1 _Assembly.Name DNA _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 'entity_1, chain 1' 1 $entity_1 A A yes . . . . . . 30038 1 2 'entity_1, chain 2' 1 $entity_1 B B yes . . . . . . 30038 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30038 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*CP*GP*CP*(8OG)P*AP*AP*TP*TP*CP*GP*CP*G)-3')" _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGCXAATTCGCG ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3679.392 _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 1 DC . 30038 1 2 2 DG . 30038 1 3 3 DC . 30038 1 4 4 8OG . 30038 1 5 5 DA . 30038 1 6 6 DA . 30038 1 7 7 DT . 30038 1 8 8 DT . 30038 1 9 9 DC . 30038 1 10 10 DG . 30038 1 11 11 DC . 30038 1 12 12 DG . 30038 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 . DC 1 1 30038 1 . DG 2 2 30038 1 . DC 3 3 30038 1 . 8OG 4 4 30038 1 . DA 5 5 30038 1 . DA 6 6 30038 1 . DT 7 7 30038 1 . DT 8 8 30038 1 . DC 9 9 30038 1 . DG 10 10 30038 1 . DC 11 11 30038 1 . DG 12 12 30038 1 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 30038 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30038 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 30038 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30038 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_80G _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_80G _Chem_comp.Entry_ID 30038 _Chem_comp.ID 80G _Chem_comp.Provenance PDB _Chem_comp.Name 1-(4-thiophen-2-ylphenyl)methanamine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 80G _Chem_comp.PDB_code 80G _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 80G _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H11 N S' _Chem_comp.Formula_weight 189.277 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3FU6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2 InChI InChI 1.03 30038 80G NCc1ccc(cc1)c2sccc2 SMILES CACTVS 3.341 30038 80G NCc1ccc(cc1)c2sccc2 SMILES_CANONICAL CACTVS 3.341 30038 80G YKNLMMDEWQZCLJ-UHFFFAOYSA-N InChIKey InChI 1.03 30038 80G c1cc(sc1)c2ccc(cc2)CN SMILES 'OpenEye OEToolkits' 1.5.0 30038 80G c1cc(sc1)c2ccc(cc2)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30038 80G s2c(c1ccc(cc1)CN)ccc2 SMILES ACDLabs 10.04 30038 80G 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 (4-thiophen-2-ylphenyl)methanamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30038 80G 1-(4-thiophen-2-ylphenyl)methanamine 'SYSTEMATIC NAME' ACDLabs 10.04 30038 80G 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 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 25.851 . 0.564 . 1.351 . 0.089 0.143 0.110 1 . 30038 80G C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 25.535 . 1.084 . 0.101 . -0.664 1.318 0.134 2 . 30038 80G C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 26.466 . 1.034 . -0.929 . -2.039 1.250 0.226 3 . 30038 80G C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 27.714 . 0.462 . -0.710 . -2.671 0.022 0.295 4 . 30038 80G C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 28.031 . -0.058 . 0.540 . -1.931 -1.147 0.272 5 . 30038 80G C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 27.099 . -0.008 . 1.570 . -0.555 -1.093 0.180 6 . 30038 80G C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 24.852 . 0.618 . 2.455 . 1.562 0.207 0.006 7 . 30038 80G C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 22.917 . 1.492 . 3.953 . 4.043 -0.131 -0.162 8 . 30038 80G C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 23.483 . 0.270 . 4.321 . 3.651 1.147 -0.156 9 . 30038 80G C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 24.529 . -0.215 . 3.521 . 2.289 1.341 -0.062 10 . 30038 80G C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 28.727 . 0.407 . -1.830 . -4.174 -0.044 0.396 11 . 30038 80G N13 N13 N13 N13 . N . . N 0 . . . 1 no no . . . . 29.788 . 1.361 . -1.570 . -4.753 -0.096 -0.953 12 . 30038 80G S8 S8 S8 S8 . S . . N 0 . . . 1 yes no . . . . 23.787 . 2.042 . 2.492 . 2.639 -1.183 -0.042 13 . 30038 80G H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 24.565 . 1.527 . -0.070 . -0.172 2.277 0.081 14 . 30038 80G H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 26.220 . 1.439 . -1.899 . -2.623 2.159 0.245 15 . 30038 80G H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 29.001 . -0.501 . 0.711 . -2.431 -2.102 0.326 16 . 30038 80G H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 27.344 . -0.414 . 2.540 . 0.021 -2.006 0.157 17 . 30038 80G H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 22.110 . 2.005 . 4.454 . 5.067 -0.467 -0.229 18 . 30038 80G H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 23.132 . -0.278 . 5.183 . 4.351 1.968 -0.219 19 . 30038 80G H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 25.036 . -1.149 . 3.715 . 1.839 2.323 -0.046 20 . 30038 80G H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 29.152 . -0.606 . -1.891 . -4.462 -0.938 0.950 21 . 30038 80G H12A H12A H12A H12A . H . . N 0 . . . 0 no no . . . . 28.235 . 0.656 . -2.782 . -4.542 0.840 0.916 22 . 30038 80G HN13 HN13 HN13 HN13 . H . . N 0 . . . 0 no no . . . . 30.257 . 1.581 . -2.426 . -4.378 -0.871 -1.478 23 . 30038 80G HN1A HN1A HN1A HN1A . H . . N 0 . . . 0 no no . . . . 29.398 . 2.195 . -1.180 . -5.760 -0.140 -0.912 24 . 30038 80G stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C2 C1 yes N 1 . 30038 80G 2 . SING C1 C6 yes N 2 . 30038 80G 3 . SING C1 C7 yes N 3 . 30038 80G 4 . SING C3 C2 yes N 4 . 30038 80G 5 . SING C2 H2 no N 5 . 30038 80G 6 . DOUB C3 C4 yes N 6 . 30038 80G 7 . SING C3 H3 no N 7 . 30038 80G 8 . SING C12 C4 no N 8 . 30038 80G 9 . SING C4 C5 yes N 9 . 30038 80G 10 . DOUB C5 C6 yes N 10 . 30038 80G 11 . SING C5 H5 no N 11 . 30038 80G 12 . SING C6 H6 no N 12 . 30038 80G 13 . SING C7 S8 yes N 13 . 30038 80G 14 . DOUB C7 C11 yes N 14 . 30038 80G 15 . SING S8 C9 yes N 15 . 30038 80G 16 . DOUB C9 C10 yes N 16 . 30038 80G 17 . SING C9 H9 no N 17 . 30038 80G 18 . SING C11 C10 yes N 18 . 30038 80G 19 . SING C10 H10 no N 19 . 30038 80G 20 . SING C11 H11 no N 20 . 30038 80G 21 . SING C12 N13 no N 21 . 30038 80G 22 . SING C12 H12 no N 22 . 30038 80G 23 . SING C12 H12A no N 23 . 30038 80G 24 . SING N13 HN13 no N 24 . 30038 80G 25 . SING N13 HN1A no N 25 . 30038 80G stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30038 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 50 mM sodium chloride, 10 mM potassium phosphate, 1 mM EDTA, 0.2 mM DNA (5'-D(*CP*GP*CP*(8OG)P*AP*AP*TP*TP*CP*GP*CP*G)-3'), 100% D2O ; _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 (5'-D(*CP*GP*CP*(8OG)P*AP*AP*TP*TP*CP*GP*CP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 30038 1 2 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 30038 1 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30038 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30038 1 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 30038 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 30038 _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' 120 . mM 30038 1 pH 6.8 . pH 30038 1 pressure 1 . atm 30038 1 temperature 298 . K 30038 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 30038 _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' 120 . mM 30038 2 pH 6.8 . pH 30038 2 pressure 1 . atm 30038 2 temperature 278 . K 30038 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30038 _Software.ID 1 _Software.Name AMBER _Software.Version 12 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . 30038 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30038 1 'structure calculation' 30038 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30038 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30038 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30038 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30038 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30038 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30038 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30038 _Software.ID 4 _Software.Name NMRView _Software.Version 9.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30038 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30038 4 'data analysis' 30038 4 'peak picking' 30038 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30038 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30038 _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 NMR_spectrometer_1 Bruker Avance . 700 . . . 30038 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 30038 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30038 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30038 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30038 1 4 '31P HETCOR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30038 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30038 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30038 _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 H 1 water protons . . . . ppm 4.768 internal direct 1.0 . . . . . 30038 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 30038 _Chem_shift_reference.ID 2 _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 H 1 water protons . . . . ppm 4.940 internal direct 1.0 . . . . . 30038 2 stop_ save_ save_chem_shift_reference_3 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_3 _Chem_shift_reference.Entry_ID 30038 _Chem_shift_reference.ID 3 _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 P 31 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.4048 . . . . . 30038 3 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30038 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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-1H NOESY' . . . 30038 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 3 $software_3 . . 30038 1 4 $software_4 . . 30038 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.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 1 1 DC H1' H 1 5.76356 0.01 . . . . . A 1 DC H1' . 30038 1 2 . 1 1 1 1 DC H2' H 1 1.96319 0.01 . . . . . A 1 DC H2' . 30038 1 3 . 1 1 1 1 DC H2'' H 1 2.4086 0.01 . . . . . A 1 DC H2'' . 30038 1 4 . 1 1 1 1 DC H3' H 1 4.70401 0.01 . . . . . A 1 DC H3' . 30038 1 5 . 1 1 1 1 DC H4' H 1 4.06546 0.01 . . . . . A 1 DC H4' . 30038 1 6 . 1 1 1 1 DC H5 H 1 5.91705 0.01 . . . . . A 1 DC H5 . 30038 1 7 . 1 1 1 1 DC H6 H 1 7.63229 0.01 . . . . . A 1 DC H6 . 30038 1 8 . 1 1 2 2 DG H1' H 1 5.87625 0.01 . . . . . A 2 DG H1' . 30038 1 9 . 1 1 2 2 DG H2' H 1 2.67017 0.01 . . . . . A 2 DG H2' . 30038 1 10 . 1 1 2 2 DG H2'' H 1 2.70574 0.01 . . . . . A 2 DG H2'' . 30038 1 11 . 1 1 2 2 DG H3' H 1 4.96994 0.01 . . . . . A 2 DG H3' . 30038 1 12 . 1 1 2 2 DG H8 H 1 7.96354 0.01 . . . . . A 2 DG H8 . 30038 1 13 . 1 1 3 3 DC H1' H 1 6.00873 0.01 . . . . . A 3 DC H1' . 30038 1 14 . 1 1 3 3 DC H2' H 1 1.84538 0.01 . . . . . A 3 DC H2' . 30038 1 15 . 1 1 3 3 DC H2'' H 1 2.55374 0.01 . . . . . A 3 DC H2'' . 30038 1 16 . 1 1 3 3 DC H3' H 1 4.85588 0.01 . . . . . A 3 DC H3' . 30038 1 17 . 1 1 3 3 DC H4' H 1 4.23675 0.01 . . . . . A 3 DC H4' . 30038 1 18 . 1 1 3 3 DC H5 H 1 5.38593 0.01 . . . . . A 3 DC H5 . 30038 1 19 . 1 1 3 3 DC H6 H 1 7.39014 0.01 . . . . . A 3 DC H6 . 30038 1 20 . 1 1 4 4 8OG H1' H 1 5.15807 0.01 . . . . . A 4 8OG H1' . 30038 1 21 . 1 1 4 4 8OG H2' H 1 3.35263 0.01 . . . . . A 4 8OG H2' . 30038 1 22 . 1 1 4 4 8OG H2'' H 1 2.41274 0.01 . . . . . A 4 8OG H2'' . 30038 1 23 . 1 1 4 4 8OG H3' H 1 4.84911 0.01 . . . . . A 4 8OG H3' . 30038 1 24 . 1 1 5 5 DA H1' H 1 6.00023 0.01 . . . . . A 5 DA H1' . 30038 1 25 . 1 1 5 5 DA H2 H 1 7.22441 0.01 . . . . . A 5 DA H2 . 30038 1 26 . 1 1 5 5 DA H2' H 1 2.71147 0.01 . . . . . A 5 DA H2' . 30038 1 27 . 1 1 5 5 DA H2'' H 1 2.93296 0.01 . . . . . A 5 DA H2'' . 30038 1 28 . 1 1 5 5 DA H3' H 1 5.05892 0.01 . . . . . A 5 DA H3' . 30038 1 29 . 1 1 5 5 DA H4' H 1 4.43796 0.01 . . . . . A 5 DA H4' . 30038 1 30 . 1 1 5 5 DA H8 H 1 8.19533 0.01 . . . . . A 5 DA H8 . 30038 1 31 . 1 1 6 6 DA H1' H 1 6.15762 0.01 . . . . . A 6 DA H1' . 30038 1 32 . 1 1 6 6 DA H2 H 1 7.63345 0.01 . . . . . A 6 DA H2 . 30038 1 33 . 1 1 6 6 DA H2' H 1 2.56474 0.01 . . . . . A 6 DA H2' . 30038 1 34 . 1 1 6 6 DA H2'' H 1 2.93421 0.01 . . . . . A 6 DA H2'' . 30038 1 35 . 1 1 6 6 DA H3' H 1 4.99886 0.01 . . . . . A 6 DA H3' . 30038 1 36 . 1 1 6 6 DA H4' H 1 4.45649 0.01 . . . . . A 6 DA H4' . 30038 1 37 . 1 1 6 6 DA H8 H 1 8.11901 0.01 . . . . . A 6 DA H8 . 30038 1 38 . 1 1 7 7 DT H1' H 1 5.91002 0.01 . . . . . A 7 DT H1' . 30038 1 39 . 1 1 7 7 DT H2' H 1 1.98029 0.01 . . . . . A 7 DT H2' . 30038 1 40 . 1 1 7 7 DT H2'' H 1 2.56445 0.01 . . . . . A 7 DT H2'' . 30038 1 41 . 1 1 7 7 DT H3' H 1 4.8167 0.01 . . . . . A 7 DT H3' . 30038 1 42 . 1 1 7 7 DT H4' H 1 4.2343 0.01 . . . . . A 7 DT H4' . 30038 1 43 . 1 1 7 7 DT H6 H 1 7.11222 0.01 . . . . . A 7 DT H6 . 30038 1 44 . 1 1 7 7 DT H71 H 1 1.27232 0.01 . . . . . A 7 DT H71 . 30038 1 45 . 1 1 7 7 DT H72 H 1 1.27232 0.01 . . . . . A 7 DT H72 . 30038 1 46 . 1 1 7 7 DT H73 H 1 1.27232 0.01 . . . . . A 7 DT H73 . 30038 1 47 . 1 1 8 8 DT H1' H 1 6.09451 0.01 . . . . . A 8 DT H1' . 30038 1 48 . 1 1 8 8 DT H2' H 1 2.16406 0.01 . . . . . A 8 DT H2' . 30038 1 49 . 1 1 8 8 DT H2'' H 1 2.55118 0.01 . . . . . A 8 DT H2'' . 30038 1 50 . 1 1 8 8 DT H3' H 1 4.89308 0.01 . . . . . A 8 DT H3' . 30038 1 51 . 1 1 8 8 DT H4' H 1 4.1413 0.01 . . . . . A 8 DT H4' . 30038 1 52 . 1 1 8 8 DT H6 H 1 7.3623 0.01 . . . . . A 8 DT H6 . 30038 1 53 . 1 1 8 8 DT H71 H 1 1.51388 0.01 . . . . . A 8 DT H71 . 30038 1 54 . 1 1 8 8 DT H72 H 1 1.51388 0.01 . . . . . A 8 DT H72 . 30038 1 55 . 1 1 8 8 DT H73 H 1 1.51388 0.01 . . . . . A 8 DT H73 . 30038 1 56 . 1 1 9 9 DC H1' H 1 5.67649 0.01 . . . . . A 9 DC H1' . 30038 1 57 . 1 1 9 9 DC H2' H 1 2.04057 0.01 . . . . . A 9 DC H2' . 30038 1 58 . 1 1 9 9 DC H2'' H 1 2.39034 0.01 . . . . . A 9 DC H2'' . 30038 1 59 . 1 1 9 9 DC H3' H 1 4.86605 0.01 . . . . . A 9 DC H3' . 30038 1 60 . 1 1 9 9 DC H4' H 1 4.12752 0.01 . . . . . A 9 DC H4' . 30038 1 61 . 1 1 9 9 DC H5 H 1 5.62503 0.01 . . . . . A 9 DC H5 . 30038 1 62 . 1 1 9 9 DC H6 H 1 7.46242 0.01 . . . . . A 9 DC H6 . 30038 1 63 . 1 1 10 10 DG H1' H 1 5.86349 0.01 . . . . . A 10 DG H1' . 30038 1 64 . 1 1 10 10 DG H2' H 1 2.6231 0.01 . . . . . A 10 DG H2' . 30038 1 65 . 1 1 10 10 DG H2'' H 1 2.69728 0.01 . . . . . A 10 DG H2'' . 30038 1 66 . 1 1 10 10 DG H3' H 1 4.97984 0.01 . . . . . A 10 DG H3' . 30038 1 67 . 1 1 10 10 DG H4' H 1 4.36372 0.01 . . . . . A 10 DG H4' . 30038 1 68 . 1 1 10 10 DG H8 H 1 7.88674 0.01 . . . . . A 10 DG H8 . 30038 1 69 . 1 1 11 11 DC H1' H 1 5.74921 0.01 . . . . . A 11 DC H1' . 30038 1 70 . 1 1 11 11 DC H2' H 1 1.87875 0.01 . . . . . A 11 DC H2' . 30038 1 71 . 1 1 11 11 DC H2'' H 1 2.32385 0.01 . . . . . A 11 DC H2'' . 30038 1 72 . 1 1 11 11 DC H3' H 1 4.81341 0.01 . . . . . A 11 DC H3' . 30038 1 73 . 1 1 11 11 DC H4' H 1 4.1352 0.01 . . . . . A 11 DC H4' . 30038 1 74 . 1 1 11 11 DC H5 H 1 5.44661 0.01 . . . . . A 11 DC H5 . 30038 1 75 . 1 1 11 11 DC H6 H 1 7.31511 0.01 . . . . . A 11 DC H6 . 30038 1 76 . 1 1 12 12 DG H1' H 1 6.16397 0.01 . . . . . A 12 DG H1' . 30038 1 77 . 1 1 12 12 DG H2' H 1 2.61262 0.01 . . . . . A 12 DG H2' . 30038 1 78 . 1 1 12 12 DG H2'' H 1 2.37063 0.01 . . . . . A 12 DG H2'' . 30038 1 79 . 1 1 12 12 DG H3' H 1 4.67263 0.01 . . . . . A 12 DG H3' . 30038 1 80 . 1 1 12 12 DG H4' H 1 4.17258 0.01 . . . . . A 12 DG H4' . 30038 1 81 . 1 1 12 12 DG H8 H 1 7.94141 0.01 . . . . . A 12 DG H8 . 30038 1 82 . 2 1 1 1 DC H1' H 1 5.76356 0.01 . . . . . B 13 DC H1' . 30038 1 83 . 2 1 1 1 DC H2' H 1 1.96319 0.01 . . . . . B 13 DC H2' . 30038 1 84 . 2 1 1 1 DC H2'' H 1 2.4086 0.01 . . . . . B 13 DC H2'' . 30038 1 85 . 2 1 1 1 DC H3' H 1 4.70401 0.01 . . . . . B 13 DC H3' . 30038 1 86 . 2 1 1 1 DC H4' H 1 4.06546 0.01 . . . . . B 13 DC H4' . 30038 1 87 . 2 1 1 1 DC H5 H 1 5.91705 0.01 . . . . . B 13 DC H5 . 30038 1 88 . 2 1 1 1 DC H6 H 1 7.63229 0.01 . . . . . B 13 DC H6 . 30038 1 89 . 2 1 2 2 DG H1' H 1 5.87625 0.01 . . . . . B 14 DG H1' . 30038 1 90 . 2 1 2 2 DG H2' H 1 2.67017 0.01 . . . . . B 14 DG H2' . 30038 1 91 . 2 1 2 2 DG H2'' H 1 2.70574 0.01 . . . . . B 14 DG H2'' . 30038 1 92 . 2 1 2 2 DG H3' H 1 4.96994 0.01 . . . . . B 14 DG H3' . 30038 1 93 . 2 1 2 2 DG H8 H 1 7.96354 0.01 . . . . . B 14 DG H8 . 30038 1 94 . 2 1 3 3 DC H1' H 1 6.00873 0.01 . . . . . B 15 DC H1' . 30038 1 95 . 2 1 3 3 DC H2' H 1 1.84538 0.01 . . . . . B 15 DC H2' . 30038 1 96 . 2 1 3 3 DC H2'' H 1 2.55374 0.01 . . . . . B 15 DC H2'' . 30038 1 97 . 2 1 3 3 DC H3' H 1 4.85588 0.01 . . . . . B 15 DC H3' . 30038 1 98 . 2 1 3 3 DC H4' H 1 4.23675 0.01 . . . . . B 15 DC H4' . 30038 1 99 . 2 1 3 3 DC H5 H 1 5.38593 0.01 . . . . . B 15 DC H5 . 30038 1 100 . 2 1 3 3 DC H6 H 1 7.39014 0.01 . . . . . B 15 DC H6 . 30038 1 101 . 2 1 4 4 8OG H1' H 1 5.15807 0.01 . . . . . B 16 8OG H1' . 30038 1 102 . 2 1 4 4 8OG H2' H 1 3.35263 0.01 . . . . . B 16 8OG H2' . 30038 1 103 . 2 1 4 4 8OG H2'' H 1 2.41274 0.01 . . . . . B 16 8OG H2'' . 30038 1 104 . 2 1 4 4 8OG H3' H 1 4.84911 0.01 . . . . . B 16 8OG H3' . 30038 1 105 . 2 1 5 5 DA H1' H 1 6.00023 0.01 . . . . . B 17 DA H1' . 30038 1 106 . 2 1 5 5 DA H2 H 1 7.22441 0.01 . . . . . B 17 DA H2 . 30038 1 107 . 2 1 5 5 DA H2' H 1 2.71147 0.01 . . . . . B 17 DA H2' . 30038 1 108 . 2 1 5 5 DA H2'' H 1 2.93296 0.01 . . . . . B 17 DA H2'' . 30038 1 109 . 2 1 5 5 DA H3' H 1 5.05892 0.01 . . . . . B 17 DA H3' . 30038 1 110 . 2 1 5 5 DA H4' H 1 4.43796 0.01 . . . . . B 17 DA H4' . 30038 1 111 . 2 1 5 5 DA H8 H 1 8.19533 0.01 . . . . . B 17 DA H8 . 30038 1 112 . 2 1 6 6 DA H1' H 1 6.15762 0.01 . . . . . B 18 DA H1' . 30038 1 113 . 2 1 6 6 DA H2 H 1 7.63345 0.01 . . . . . B 18 DA H2 . 30038 1 114 . 2 1 6 6 DA H2' H 1 2.56474 0.01 . . . . . B 18 DA H2' . 30038 1 115 . 2 1 6 6 DA H2'' H 1 2.93421 0.01 . . . . . B 18 DA H2'' . 30038 1 116 . 2 1 6 6 DA H3' H 1 4.99886 0.01 . . . . . B 18 DA H3' . 30038 1 117 . 2 1 6 6 DA H4' H 1 4.45649 0.01 . . . . . B 18 DA H4' . 30038 1 118 . 2 1 6 6 DA H8 H 1 8.11901 0.01 . . . . . B 18 DA H8 . 30038 1 119 . 2 1 7 7 DT H1' H 1 5.91002 0.01 . . . . . B 19 DT H1' . 30038 1 120 . 2 1 7 7 DT H2' H 1 1.98029 0.01 . . . . . B 19 DT H2' . 30038 1 121 . 2 1 7 7 DT H2'' H 1 2.56445 0.01 . . . . . B 19 DT H2'' . 30038 1 122 . 2 1 7 7 DT H3' H 1 4.8167 0.01 . . . . . B 19 DT H3' . 30038 1 123 . 2 1 7 7 DT H4' H 1 4.2343 0.01 . . . . . B 19 DT H4' . 30038 1 124 . 2 1 7 7 DT H6 H 1 7.11222 0.01 . . . . . B 19 DT H6 . 30038 1 125 . 2 1 7 7 DT H71 H 1 1.27232 0.01 . . . . . B 19 DT H71 . 30038 1 126 . 2 1 7 7 DT H72 H 1 1.27232 0.01 . . . . . B 19 DT H72 . 30038 1 127 . 2 1 7 7 DT H73 H 1 1.27232 0.01 . . . . . B 19 DT H73 . 30038 1 128 . 2 1 8 8 DT H1' H 1 6.09451 0.01 . . . . . B 20 DT H1' . 30038 1 129 . 2 1 8 8 DT H2' H 1 2.16406 0.01 . . . . . B 20 DT H2' . 30038 1 130 . 2 1 8 8 DT H2'' H 1 2.55118 0.01 . . . . . B 20 DT H2'' . 30038 1 131 . 2 1 8 8 DT H3' H 1 4.89308 0.01 . . . . . B 20 DT H3' . 30038 1 132 . 2 1 8 8 DT H4' H 1 4.1413 0.01 . . . . . B 20 DT H4' . 30038 1 133 . 2 1 8 8 DT H6 H 1 7.3623 0.01 . . . . . B 20 DT H6 . 30038 1 134 . 2 1 8 8 DT H71 H 1 1.51388 0.01 . . . . . B 20 DT H71 . 30038 1 135 . 2 1 8 8 DT H72 H 1 1.51388 0.01 . . . . . B 20 DT H72 . 30038 1 136 . 2 1 8 8 DT H73 H 1 1.51388 0.01 . . . . . B 20 DT H73 . 30038 1 137 . 2 1 9 9 DC H1' H 1 5.67649 0.01 . . . . . B 21 DC H1' . 30038 1 138 . 2 1 9 9 DC H2' H 1 2.04057 0.01 . . . . . B 21 DC H2' . 30038 1 139 . 2 1 9 9 DC H2'' H 1 2.39034 0.01 . . . . . B 21 DC H2'' . 30038 1 140 . 2 1 9 9 DC H3' H 1 4.86605 0.01 . . . . . B 21 DC H3' . 30038 1 141 . 2 1 9 9 DC H4' H 1 4.12752 0.01 . . . . . B 21 DC H4' . 30038 1 142 . 2 1 9 9 DC H5 H 1 5.62503 0.01 . . . . . B 21 DC H5 . 30038 1 143 . 2 1 9 9 DC H6 H 1 7.46242 0.01 . . . . . B 21 DC H6 . 30038 1 144 . 2 1 10 10 DG H1' H 1 5.86349 0.01 . . . . . B 22 DG H1' . 30038 1 145 . 2 1 10 10 DG H2' H 1 2.6231 0.01 . . . . . B 22 DG H2' . 30038 1 146 . 2 1 10 10 DG H2'' H 1 2.69728 0.01 . . . . . B 22 DG H2'' . 30038 1 147 . 2 1 10 10 DG H3' H 1 4.97984 0.01 . . . . . B 22 DG H3' . 30038 1 148 . 2 1 10 10 DG H4' H 1 4.36372 0.01 . . . . . B 22 DG H4' . 30038 1 149 . 2 1 10 10 DG H8 H 1 7.88674 0.01 . . . . . B 22 DG H8 . 30038 1 150 . 2 1 11 11 DC H1' H 1 5.74921 0.01 . . . . . B 23 DC H1' . 30038 1 151 . 2 1 11 11 DC H2' H 1 1.87875 0.01 . . . . . B 23 DC H2' . 30038 1 152 . 2 1 11 11 DC H2'' H 1 2.32385 0.01 . . . . . B 23 DC H2'' . 30038 1 153 . 2 1 11 11 DC H3' H 1 4.81341 0.01 . . . . . B 23 DC H3' . 30038 1 154 . 2 1 11 11 DC H4' H 1 4.1352 0.01 . . . . . B 23 DC H4' . 30038 1 155 . 2 1 11 11 DC H5 H 1 5.44661 0.01 . . . . . B 23 DC H5 . 30038 1 156 . 2 1 11 11 DC H6 H 1 7.31511 0.01 . . . . . B 23 DC H6 . 30038 1 157 . 2 1 12 12 DG H1' H 1 6.16397 0.01 . . . . . B 24 DG H1' . 30038 1 158 . 2 1 12 12 DG H2' H 1 2.61262 0.01 . . . . . B 24 DG H2' . 30038 1 159 . 2 1 12 12 DG H2'' H 1 2.37063 0.01 . . . . . B 24 DG H2'' . 30038 1 160 . 2 1 12 12 DG H3' H 1 4.67263 0.01 . . . . . B 24 DG H3' . 30038 1 161 . 2 1 12 12 DG H4' H 1 4.17258 0.01 . . . . . B 24 DG H4' . 30038 1 162 . 2 1 12 12 DG H8 H 1 7.94141 0.01 . . . . . B 24 DG H8 . 30038 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 30038 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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 2 '2D 1H-1H NOESY' . . . 30038 2 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 3 $software_3 . . 30038 2 4 $software_4 . . 30038 2 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 DG H1 H 1 13.10112 0.01 . . . . . A 2 DG H1 . 30038 2 2 . 1 1 3 3 DC H41 H 1 8.35899 0.01 . . . . . A 3 DC H41 . 30038 2 3 . 1 1 3 3 DC H42 H 1 6.49621 0.01 . . . . . A 3 DC H42 . 30038 2 4 . 1 1 4 4 8OG H1 H 1 12.91015 0.01 . . . . . A 4 8OG H1 . 30038 2 5 . 1 1 4 4 8OG H7 H 1 10.08563 0.01 . . . . . A 4 8OG H7 . 30038 2 6 . 1 1 7 7 DT H3 H 1 13.7927 0.01 . . . . . A 7 DT H3 . 30038 2 7 . 1 1 8 8 DT H3 H 1 13.82846 0.01 . . . . . A 8 DT H3 . 30038 2 8 . 1 1 9 9 DC H41 H 1 8.45724 0.01 . . . . . A 9 DC H41 . 30038 2 9 . 1 1 9 9 DC H42 H 1 6.87059 0.01 . . . . . A 9 DC H42 . 30038 2 10 . 1 1 10 10 DG H1 H 1 12.84554 0.01 . . . . . A 10 DG H1 . 30038 2 11 . 1 1 11 11 DC H41 H 1 8.52329 0.01 . . . . . A 11 DC H41 . 30038 2 12 . 1 1 11 11 DC H42 H 1 6.71041 0.01 . . . . . A 11 DC H42 . 30038 2 13 . 2 1 2 2 DG H1 H 1 13.10112 0.01 . . . . . B 14 DG H1 . 30038 2 14 . 2 1 3 3 DC H41 H 1 8.35899 0.01 . . . . . B 15 DC H41 . 30038 2 15 . 2 1 3 3 DC H42 H 1 6.49621 0.01 . . . . . B 15 DC H42 . 30038 2 16 . 2 1 4 4 8OG H1 H 1 12.91015 0.01 . . . . . B 16 8OG H1 . 30038 2 17 . 2 1 4 4 8OG H7 H 1 10.08563 0.01 . . . . . B 16 8OG H7 . 30038 2 18 . 2 1 7 7 DT H3 H 1 13.7927 0.01 . . . . . B 19 DT H3 . 30038 2 19 . 2 1 8 8 DT H3 H 1 13.82846 0.01 . . . . . B 20 DT H3 . 30038 2 20 . 2 1 9 9 DC H41 H 1 8.45724 0.01 . . . . . B 21 DC H41 . 30038 2 21 . 2 1 9 9 DC H42 H 1 6.87059 0.01 . . . . . B 21 DC H42 . 30038 2 22 . 2 1 10 10 DG H1 H 1 12.84554 0.01 . . . . . B 22 DG H1 . 30038 2 23 . 2 1 11 11 DC H41 H 1 8.52329 0.01 . . . . . B 23 DC H41 . 30038 2 24 . 2 1 11 11 DC H42 H 1 6.71041 0.01 . . . . . B 23 DC H42 . 30038 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 30038 _Assigned_chem_shift_list.ID 3 _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 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.02 _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 4 '31P HETCOR' . . . 30038 3 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 3 $software_3 . . 30038 3 4 $software_4 . . 30038 3 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 DG P P 31 -4.02448 . . . . . . A 2 DG P . 30038 3 2 . 1 1 3 3 DC P P 31 -4.17371 . . . . . . A 3 DC P . 30038 3 3 . 1 1 4 4 8OG P P 31 -3.84605 . . . . . . A 4 8OG P . 30038 3 4 . 1 1 5 5 DA P P 31 -3.67863 . . . . . . A 5 DA P . 30038 3 5 . 1 1 10 10 DG P P 31 -3.89015 . . . . . . A 10 DG P . 30038 3 6 . 1 1 11 11 DC P P 31 -4.07319 . . . . . . A 11 DC P . 30038 3 7 . 1 1 12 12 DG P P 31 -3.88409 . . . . . . A 12 DG P . 30038 3 8 . 2 1 2 2 DG P P 31 -4.02448 . . . . . . B 14 DG P . 30038 3 9 . 2 1 3 3 DC P P 31 -4.17371 . . . . . . B 15 DC P . 30038 3 10 . 2 1 4 4 8OG P P 31 -3.84605 . . . . . . B 16 8OG P . 30038 3 11 . 2 1 5 5 DA P P 31 -3.67863 . . . . . . B 17 DA P . 30038 3 12 . 2 1 10 10 DG P P 31 -3.89015 . . . . . . B 22 DG P . 30038 3 13 . 2 1 11 11 DC P P 31 -4.07319 . . . . . . B 23 DC P . 30038 3 14 . 2 1 12 12 DG P P 31 -3.88409 . . . . . . B 24 DG P . 30038 3 stop_ save_