data_19917 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19917 _Entry.Title ; Solution NMR structure of DNA dodecamer containing the 5-hydroxycytosine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-04-17 _Entry.Accession_date 2014-04-17 _Entry.Last_release_date 2014-05-23 _Entry.Original_release_date 2014-05-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Patrick Donahue . S. . . 19917 2 Marta Szulik . W. . . 19917 3 Michael Stone . P. . . 19917 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' . 19917 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 5-hydroxycytosine . 19917 DNA . 19917 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19917 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 70 19917 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 . . 2014-09-08 . original BMRB . 19917 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19925 'DNA dodecamer with A:C mismatch' 19917 PDB 2MO2 'BMRB Entry Tracking System' 19917 stop_ save_ ############### # Citations # ############### save_1 _Citation.Sf_category citations _Citation.Sf_framecode 1 _Citation.Entry_ID 19917 _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 ; Characterization of 5-hydroxycytosine in DNA ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _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 Marta Szulik . . . . 19917 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19917 _Assembly.ID 1 _Assembly.Name 'DNA dodecamer containing the 5-hydroxycytosine' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 "DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(OHC)P*GP*CP*G)-3')_1" 1 $DNA_(5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(OHC)P*GP*CP*G)-3') A . yes native no no . . . 19917 1 2 "DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(OHC)P*GP*CP*G)-3')_2" 1 $DNA_(5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(OHC)P*GP*CP*G)-3') B . yes native no no . . . 19917 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(OHC)P*GP*CP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(OHC)P*GP*CP*G)-3') _Entity.Entry_ID 19917 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(OHC)P*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 ; CGCGAATTXGCG ; _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 yes _Entity.Nstd_chirality no _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 . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3355.223 _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 . 19917 1 2 2 DG . 19917 1 3 3 DC . 19917 1 4 4 DG . 19917 1 5 5 DA . 19917 1 6 6 DA . 19917 1 7 7 DT . 19917 1 8 8 DT . 19917 1 9 9 5OC . 19917 1 10 10 DG . 19917 1 11 11 DC . 19917 1 12 12 DG . 19917 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 19917 1 . DG 2 2 19917 1 . DC 3 3 19917 1 . DG 4 4 19917 1 . DA 5 5 19917 1 . DA 6 6 19917 1 . DT 7 7 19917 1 . DT 8 8 19917 1 . 5OC 9 9 19917 1 . DG 10 10 19917 1 . DC 11 11 19917 1 . DG 12 12 19917 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 19917 _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_(5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(OHC)P*GP*CP*G)-3') . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 19917 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 19917 _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_(5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(OHC)P*GP*CP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . 19917 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_5OC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5OC _Chem_comp.Entry_ID 19917 _Chem_comp.ID 5OC _Chem_comp.Provenance PDB _Chem_comp.Name "2'-deoxy-5-hydroxycytidine 5'-(dihydrogen phosphate)" _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 5OC _Chem_comp.PDB_code 5OC _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 5OC _Chem_comp.Number_atoms_all 35 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H14N3O8P/c10-8-5(14)2-12(9(15)11-8)7-1-4(13)6(20-7)3-19-21(16,17)18/h2,4,6-7,13-14H,1,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H14 N3 O8 P' _Chem_comp.Formula_weight 323.197 _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 3TAB _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(C(OC1N2C=C(C(=NC2=O)N)O)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.2 19917 5OC C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)O)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 19917 5OC IHMAXICTBCXOER-UBKIQSJTSA-N InChIKey InChI 1.03 19917 5OC ; InChI=1S/C9H14N3O8P/c10-8-5(14)2-12(9(15)11-8)7-1-4(13)6(20-7)3-19-21(16,17)18/h2,4,6-7,13-14H,1,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7+/m0/s1 ; InChI InChI 1.03 19917 5OC NC1=NC(=O)N(C=C1O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 SMILES_CANONICAL CACTVS 3.370 19917 5OC NC1=NC(=O)N(C=C1O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 SMILES CACTVS 3.370 19917 5OC O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(O)=C1)CC2O SMILES ACDLabs 12.01 19917 5OC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-deoxy-5-hydroxycytidine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 19917 5OC '[(2R,3S,5R)-5-(4-azanyl-5-oxidanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 19917 5OC 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 P P P P . P . . N 0 . . . 1 no no . . . . -69.495 . 14.529 . 42.122 . 4.274 -1.050 -0.066 1 . 19917 5OC N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -73.031 . 10.288 . 43.484 . -2.284 0.307 -0.415 2 . 19917 5OC C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -73.661 . 9.191 . 44.081 . -2.286 -0.148 0.852 3 . 19917 5OC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -74.883 . 9.046 . 43.928 . -1.328 0.082 1.572 4 . 19917 5OC N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -72.924 . 8.317 . 44.804 . -3.315 -0.843 1.333 5 . 19917 5OC C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -71.610 . 8.509 . 44.946 . -4.370 -1.107 0.574 6 . 19917 5OC N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . -70.923 . 7.619 . 45.663 . -5.427 -1.827 1.084 7 . 19917 5OC C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -70.944 . 9.624 . 44.358 . -4.403 -0.645 -0.761 8 . 19917 5OC O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -69.644 . 9.826 . 44.489 . -5.477 -0.905 -1.557 9 . 19917 5OC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -71.687 . 10.483 . 43.646 . -3.347 0.062 -1.237 10 . 19917 5OC C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -73.852 . 11.236 . 42.714 . -1.140 1.074 -0.912 11 . 19917 5OC C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . -74.517 . 12.309 . 43.575 . -1.025 2.404 -0.141 12 . 19917 5OC C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -73.649 . 13.528 . 43.337 . 0.388 2.356 0.489 13 . 19917 5OC O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -74.389 . 14.735 . 43.513 . 1.029 3.631 0.400 14 . 19917 5OC C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -73.232 . 13.333 . 41.889 . 1.107 1.313 -0.404 15 . 19917 5OC O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -73.006 . 11.911 . 41.783 . 0.076 0.342 -0.684 16 . 19917 5OC C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -72.005 . 14.104 . 41.462 . 2.270 0.667 0.352 17 . 19917 5OC O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -70.949 . 13.959 . 42.430 . 2.985 -0.203 -0.528 18 . 19917 5OC OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -69.684 . 15.952 . 41.749 . 5.471 -0.043 0.312 19 . 19917 5OC OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no no . . . . -68.603 . 14.180 . 43.256 . 3.927 -1.870 1.116 20 . 19917 5OC HN4 HN4 HN4 HN4 . H . . N 0 . . . 1 no no . . . . -71.393 . 6.838 . 46.074 . -5.401 -2.142 2.001 21 . 19917 5OC HN4A HN4A HN4A HN4A . H . . N 0 . . . 0 no no . . . . -69.938 . 7.732 . 45.789 . -6.197 -2.018 0.527 22 . 19917 5OC H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -71.217 . 11.343 . 43.193 . -3.347 0.426 -2.254 23 . 19917 5OC H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -74.646 . 10.647 . 42.232 . -1.261 1.272 -1.977 24 . 19917 5OC H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . -75.559 . 12.487 . 43.269 . -1.110 3.249 -0.824 25 . 19917 5OC H2'A H2'A H2'A H2'A . H . . N 0 . . . 0 no no . . . . -74.534 . 12.024 . 44.637 . -1.789 2.462 0.634 26 . 19917 5OC H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -72.803 . 13.618 . 44.034 . 0.342 2.018 1.523 27 . 19917 5OC HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . -73.821 . 15.481 . 43.358 . 0.565 4.338 0.870 28 . 19917 5OC H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -74.012 . 13.722 . 41.218 . 1.460 1.775 -1.326 29 . 19917 5OC H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . -71.658 . 13.718 . 40.492 . 2.940 1.444 0.720 30 . 19917 5OC H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 no no . . . . -72.264 . 15.169 . 41.370 . 1.882 0.093 1.194 31 . 19917 5OC HOP1 HOP1 HOP1 HOP1 . H . . N 0 . . . 0 no no . . . . -69.170 . 16.503 . 42.328 . 5.751 0.526 -0.418 32 . 19917 5OC OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no yes . . . . -68.094 . 15.240 . 41.421 . 4.741 -2.013 -1.269 33 . 19917 5OC H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -69.398 . 10.618 . 44.026 . -6.174 -1.415 -1.122 34 . 19917 5OC HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no yes . . . . -67.355 . 15.130 . 42.008 . 5.515 -2.555 -1.060 35 . 19917 5OC 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 . SING P O5' no N 1 . 19917 5OC 2 . DOUB P OP3 no N 2 . 19917 5OC 3 . SING N1 C6 no N 3 . 19917 5OC 4 . SING N1 C2 no N 4 . 19917 5OC 5 . SING C2 N3 no N 5 . 19917 5OC 6 . DOUB O2 C2 no N 6 . 19917 5OC 7 . DOUB N3 C4 no N 7 . 19917 5OC 8 . SING C4 N4 no N 8 . 19917 5OC 9 . SING N4 HN4 no N 9 . 19917 5OC 10 . SING N4 HN4A no N 10 . 19917 5OC 11 . SING C5 C4 no N 11 . 19917 5OC 12 . SING C5 O5 no N 12 . 19917 5OC 13 . DOUB C6 C5 no N 13 . 19917 5OC 14 . SING C6 H6 no N 14 . 19917 5OC 15 . SING C1' N1 no N 15 . 19917 5OC 16 . SING C1' C2' no N 16 . 19917 5OC 17 . SING C1' H1' no N 17 . 19917 5OC 18 . SING C2' H2' no N 18 . 19917 5OC 19 . SING C2' H2'A no N 19 . 19917 5OC 20 . SING C3' C2' no N 20 . 19917 5OC 21 . SING C3' O3' no N 21 . 19917 5OC 22 . SING C3' H3' no N 22 . 19917 5OC 23 . SING O3' HO3' no N 23 . 19917 5OC 24 . SING C4' C3' no N 24 . 19917 5OC 25 . SING C4' H4' no N 25 . 19917 5OC 26 . SING O4' C1' no N 26 . 19917 5OC 27 . SING O4' C4' no N 27 . 19917 5OC 28 . SING C5' C4' no N 28 . 19917 5OC 29 . SING C5' O5' no N 29 . 19917 5OC 30 . SING C5' H5' no N 30 . 19917 5OC 31 . SING C5' H5'A no N 31 . 19917 5OC 32 . SING OP1 P no N 32 . 19917 5OC 33 . SING OP1 HOP1 no N 33 . 19917 5OC 34 . SING P OP2 no N 34 . 19917 5OC 35 . SING O5 H13 no N 35 . 19917 5OC 36 . SING OP2 HOP2 no N 36 . 19917 5OC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19917 _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 (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(OHC)P*GP*CP*G)-3')" 'natural abundance' . . 1 $DNA_(5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(OHC)P*GP*CP*G)-3') . . 100 . . mM . . . . 19917 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19917 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19917 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19917 1 5 'sodium azide' 'natural abundance' . . . . . . 11 . . mM . . . . 19917 1 6 EDTA 'natural abundance' . . . . . . 0.05 . . mM . . . . 19917 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19917 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 19917 _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 . pH 19917 1 pressure 1 . atm 19917 1 temperature 288 . K 19917 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19917 _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 . . 19917 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19917 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19917 _Software.ID 2 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _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' . . 19917 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19917 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19917 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details 0.1 loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19917 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19917 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19917 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 19917 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker INOVA . 900 . . . 19917 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 19917 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 19917 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19917 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 19917 _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 4.7 na direct 1 . . . . . 19917 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 19917 _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-1H NOESY' . . . 19917 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 1 1 DC H1' H 1 5.810 . . 1 . . . . A 1 DC H1' . 19917 1 2 . 1 1 1 1 DC H2' H 1 2.024 . . 1 . . . . A 1 DC H2' . 19917 1 3 . 1 1 1 1 DC H2'' H 1 2.462 . . 1 . . . . . 1 DC H2'' . 19917 1 4 . 1 1 1 1 DC H3' H 1 4.756 . . 1 . . . . A 1 DC H3' . 19917 1 5 . 1 1 1 1 DC H5 H 1 5.964 . . 1 . . . . A 1 DC H5 . 19917 1 6 . 1 1 1 1 DC H6 H 1 7.678 . . 1 . . . . A 1 DC H6 . 19917 1 7 . 1 1 2 2 DG H1' H 1 5.916 . . 1 . . . . A 2 DG H1' . 19917 1 8 . 1 1 2 2 DG H2' H 1 2.712 . . 1 . . . . A 2 DG H2' . 19917 1 9 . 1 1 2 2 DG H2'' H 1 2.763 . . 1 . . . . A 2 DG H2'' . 19917 1 10 . 1 1 2 2 DG H3' H 1 5.021 . . 1 . . . . A 2 DG H3' . 19917 1 11 . 1 1 2 2 DG H8 H 1 8.004 . . 1 . . . . A 2 DG H8 . 19917 1 12 . 1 1 3 3 DC H1' H 1 5.719 . . 1 . . . . A 3 DC H1' . 19917 1 13 . 1 1 3 3 DC H2' H 1 1.880 . . 1 . . . . A 3 DC H2' . 19917 1 14 . 1 1 3 3 DC H2'' H 1 2.335 . . 1 . . . . A 3 DC H2'' . 19917 1 15 . 1 1 3 3 DC H5 H 1 5.434 . . 1 . . . . A 3 DC H5 . 19917 1 16 . 1 1 3 3 DC H6 H 1 7.302 . . 1 . . . . A 3 DC H6 . 19917 1 17 . 1 1 4 4 DG H1' H 1 5.278 . . 1 . . . . A 4 DG H1' . 19917 1 18 . 1 1 4 4 DG H2' H 1 2.695 . . 1 . . . . A 4 DG H2' . 19917 1 19 . 1 1 4 4 DG H2'' H 1 2.736 . . 1 . . . . A 4 DG H2'' . 19917 1 20 . 1 1 4 4 DG H3' H 1 5.023 . . 1 . . . . A 4 DG H3' . 19917 1 21 . 1 1 4 4 DG H8 H 1 7.896 . . 1 . . . . A 4 DG H8 . 19917 1 22 . 1 1 5 5 DA H1' H 1 6.054 . . 1 . . . . A 5 DA H1' . 19917 1 23 . 1 1 5 5 DA H2 H 1 7.440 . . 1 . . . . A 5 DA H2 . 19917 1 24 . 1 1 5 5 DA H2' H 1 2.806 . . 1 . . . . A 5 DA H2' . 19917 1 25 . 1 1 5 5 DA H2'' H 1 3.001 . . 1 . . . . A 5 DA H2'' . 19917 1 26 . 1 1 5 5 DA H3' H 1 5.131 . . 1 . . . . A 5 DA H3' . 19917 1 27 . 1 1 5 5 DA H8 H 1 8.211 . . 1 . . . . A 5 DA H8 . 19917 1 28 . 1 1 6 6 DA H1' H 1 6.208 . . 1 . . . . A 6 DA H1' . 19917 1 29 . 1 1 6 6 DA H2 H 1 7.616 . . 1 . . . . A 6 DA H2 . 19917 1 30 . 1 1 6 6 DA H2' H 1 2.970 . . 1 . . . . A 6 DA H2' . 19917 1 31 . 1 1 6 6 DA H2'' H 1 2.632 . . 1 . . . . A 6 DA H2'' . 19917 1 32 . 1 1 6 6 DA H3' H 1 5.064 . . 1 . . . . A 6 DA H3' . 19917 1 33 . 1 1 6 6 DA H8 H 1 8.187 . . 1 . . . . A 6 DA H8 . 19917 1 34 . 1 1 7 7 DT H1' H 1 5.938 . . 1 . . . . A 7 DT H1' . 19917 1 35 . 1 1 7 7 DT H2' H 1 2.590 . . 1 . . . . A 7 DT H2' . 19917 1 36 . 1 1 7 7 DT H2'' H 1 1.991 . . 1 . . . . . 7 DT H2'' . 19917 1 37 . 1 1 7 7 DT H6 H 1 7.161 . . 1 . . . . A 7 DT H6 . 19917 1 38 . 1 1 7 7 DT H71 H 1 1.337 . . 1 . . . . A 7 DT H7 . 19917 1 39 . 1 1 7 7 DT H72 H 1 1.337 . . 1 . . . . A 7 DT H7 . 19917 1 40 . 1 1 7 7 DT H73 H 1 1.337 . . 1 . . . . A 7 DT H7 . 19917 1 41 . 1 1 8 8 DT H1' H 1 6.111 . . 1 . . . . A 8 DT H1' . 19917 1 42 . 1 1 8 8 DT H2' H 1 2.168 . . 1 . . . . A 8 DT H2' . 19917 1 43 . 1 1 8 8 DT H2'' H 1 2.631 . . 1 . . . . . 8 DT H2'' . 19917 1 44 . 1 1 8 8 DT H3' H 1 4.949 . . 1 . . . . A 8 DT H3' . 19917 1 45 . 1 1 8 8 DT H6 H 1 7.322 . . 1 . . . . A 8 DT H6 . 19917 1 46 . 1 1 8 8 DT H71 H 1 1.582 . . 1 . . . . A 8 DT H7 . 19917 1 47 . 1 1 8 8 DT H72 H 1 1.582 . . 1 . . . . A 8 DT H7 . 19917 1 48 . 1 1 8 8 DT H73 H 1 1.582 . . 1 . . . . A 8 DT H7 . 19917 1 49 . 1 1 9 9 5OC H1' H 1 5.572 . . 1 . . . . A 9 5OC H1' . 19917 1 50 . 1 1 9 9 5OC H2' H 1 2.163 . . 1 . . . . A 9 5OC H2' . 19917 1 51 . 1 1 9 9 5OC H2'' H 1 2.385 . . 1 . . . . A 9 5OC H2'' . 19917 1 52 . 1 1 9 9 5OC H6 H 1 6.656 . . 1 . . . . A 9 5OC H6 . 19917 1 53 . 1 1 10 10 DG H1' H 1 5.933 . . 1 . . . . A 10 DG H1' . 19917 1 54 . 1 1 10 10 DG H2' H 1 2.704 . . 1 . . . . A 10 DG H2' . 19917 1 55 . 1 1 10 10 DG H2'' H 1 2.768 . . 1 . . . . A 10 DG H2'' . 19917 1 56 . 1 1 10 10 DG H3' H 1 5.046 . . 1 . . . . A 10 DG H3' . 19917 1 57 . 1 1 10 10 DG H4' H 1 4.438 . . 1 . . . . A 10 DG H4' . 19917 1 58 . 1 1 10 10 DG H5' H 1 4.172 . . 1 . . . . A 10 DG H5' . 19917 1 59 . 1 1 10 10 DG H5'' H 1 4.094 . . 1 . . . . A 10 DG H5'' . 19917 1 60 . 1 1 10 10 DG H8 H 1 7.954 . . 1 . . . . A 10 DG H8 . 19917 1 61 . 1 1 11 11 DC H1' H 1 5.797 . . 1 . . . . A 11 DC H1' . 19917 1 62 . 1 1 11 11 DC H2' H 1 1.960 . . 1 . . . . A 11 DC H2' . 19917 1 63 . 1 1 11 11 DC H2'' H 1 2.385 . . 1 . . . . A 11 DC H2'' . 19917 1 64 . 1 1 11 11 DC H5 H 1 5.503 . . 1 . . . . A 11 DC H5 . 19917 1 65 . 1 1 11 11 DC H6 H 1 7.376 . . 1 . . . . A 11 DC H6 . 19917 1 66 . 1 1 12 12 DG H1' H 1 6.207 . . 1 . . . . A 12 DG H1' . 19917 1 67 . 1 1 12 12 DG H2' H 1 2.680 . . 1 . . . . A 12 DG H2' . 19917 1 68 . 1 1 12 12 DG H2'' H 1 2.424 . . 1 . . . . A 12 DG H2'' . 19917 1 69 . 1 1 12 12 DG H3' H 1 4.731 . . 1 . . . . A 12 DG H3' . 19917 1 70 . 1 1 12 12 DG H8 H 1 7.996 . . 1 . . . . A 12 DG H8 . 19917 1 stop_ save_