data_15227 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15227 _Entry.Title ; Duplex DNA containing an abasic site with an opposite T (alpha anomer) in 5'-G_AC-3' (10 structure ensemble and averaged structure) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-04-28 _Entry.Accession_date 2007-04-28 _Entry.Last_release_date 2015-07-23 _Entry.Original_release_date 2015-07-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1.1.81 _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.Entry_ID 1 F. Dupradeau F. Y. . 15227 2 D. Case D. A. . 15227 3 C. Turner C. J. . 15227 4 J. Stubbe J. . . 15227 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' . 15227 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMBER AMBER 15227 APE1 APE1 15227 'DNA damage' 'DNA damage' 15227 NMR NMR 15227 abasic abasic 15227 'molecular dynamics' 'molecular dynamics' 15227 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15227 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 225 15227 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 3 . . 2010-07-15 2007-04-28 update BMRB 'update DNA residue label to two-letter code' 15227 2 . . 2009-02-04 2007-04-28 update BMRB 'Update residues 5 and 7 of second chain' 15227 1 . . 2008-02-20 2007-04-28 original author 'original release' 15227 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15223 AB_G_alpha 15227 BMRB 15224 AB_G_beta 15227 BMRB 15228 'beta anomer' 15227 PDB 2O7Y . 15227 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15227 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18025040 _Citation.Full_citation . _Citation.Title ; DNA oligonucleotides with A, T, G or C opposite an abasic site: structure and dynamics. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 36 _Citation.Journal_issue 1 _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 253 _Citation.Page_last 262 _Citation.Year 2008 _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.Entry_ID _Citation_author.Citation_ID 1 J. Chen J. . . 15227 1 2 F. Dupradeau F. Y. . 15227 1 3 D. Case D. A. . 15227 1 4 C. Turner C. J. . 15227 1 5 J. Stubbe J. . . 15227 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15227 _Assembly.ID 1 _Assembly.Name 'duplex DNA containing an abasic site with opposite T (alpha anomer)' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 1st_strand 1 $5'-D(*CP*CP*AP*AP*AP*GP*(ORP)P*AP*CP*CP*GP*GP*G)-3' A . yes native no no . . . 15227 1 2 2nd_strand 2 $5'-D(*CP*CP*CP*GP*GP*TP*TP*CP*TP*TP*TP*GP*G)-3' B . yes native no no . . . 15227 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2O7W . "Duplex DNA containing an abasic site with an opposite G (alpha anomer) in 5'-G_AC-3'" . . . . 15227 1 yes PDB 2O7X . "Duplex DNA containing an abasic site with an opposite G (beta anomer) in 5'-G_AC-3'" . . . . 15227 1 yes PDB 2O7Y . "Duplex DNA containing an abasic site with an opposite T (alpha anomer) in 5'-G_AC-3'" . . . . 15227 1 yes PDB 2O7Z . "Duplex DNA containing an abasic site with an opposite T (beta anomer) in 5'-G_AC-3'" . . . . 15227 1 yes PDB 2O80 . "Duplex DNA containing an abasic site with an opposite dC (alpha anomer) in 5'-G_AC-3'" . . . . 15227 1 yes PDB 2O82 . "Duplex DNA containing an abasic site with an opposite dC (beta anomer) in 5'-G_AC-3'" . . . . 15227 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5'-D(*CP*CP*AP*AP*AP*GP*(ORP)P*AP*CP*CP*GP*GP*G)-3' _Entity.Sf_category entity _Entity.Sf_framecode 5'-D(*CP*CP*AP*AP*AP*GP*(ORP)P*AP*CP*CP*GP*GP*G)-3' _Entity.Entry_ID 15227 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-D(*CP*CP*AP*AP*AP*GP*(ORP)P*AP*CP*CP*GP*GP*G)-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CCAAAGXACCGGG ; _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 13 _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 . _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 . 15227 1 2 . DC . 15227 1 3 . DA . 15227 1 4 . DA . 15227 1 5 . DA . 15227 1 6 . DG . 15227 1 7 . ORP . 15227 1 8 . DA . 15227 1 9 . DC . 15227 1 10 . DC . 15227 1 11 . DG . 15227 1 12 . DG . 15227 1 13 . DG . 15227 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 15227 1 . DC 2 2 15227 1 . DA 3 3 15227 1 . DA 4 4 15227 1 . DA 5 5 15227 1 . DG 6 6 15227 1 . ORP 7 7 15227 1 . DA 8 8 15227 1 . DC 9 9 15227 1 . DC 10 10 15227 1 . DG 11 11 15227 1 . DG 12 12 15227 1 . DG 13 13 15227 1 stop_ save_ save_5'-D(*CP*CP*CP*GP*GP*TP*TP*CP*TP*TP*TP*GP*G)-3' _Entity.Sf_category entity _Entity.Sf_framecode 5'-D(*CP*CP*CP*GP*GP*TP*TP*CP*TP*TP*TP*GP*G)-3' _Entity.Entry_ID 15227 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 5'-D(*CP*CP*CP*GP*GP*TP*TP*CP*TP*TP*TP*GP*G)-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CCCGTTGCTTTGG ; _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 13 _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 . _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 . 15227 2 2 . DC . 15227 2 3 . DC . 15227 2 4 . DG . 15227 2 5 . DT . 15227 2 6 . DT . 15227 2 7 . DG . 15227 2 8 . DC . 15227 2 9 . DT . 15227 2 10 . DT . 15227 2 11 . DT . 15227 2 12 . DG . 15227 2 13 . DG . 15227 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 15227 2 . DC 2 2 15227 2 . DC 3 3 15227 2 . DG 4 4 15227 2 . DT 5 5 15227 2 . DT 6 6 15227 2 . DG 7 7 15227 2 . DC 8 8 15227 2 . DT 9 9 15227 2 . DT 10 10 15227 2 . DT 11 11 15227 2 . DG 12 12 15227 2 . DG 13 13 15227 2 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 15227 _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 $5'-D(*CP*CP*AP*AP*AP*GP*(ORP)P*AP*CP*CP*GP*GP*G)-3' . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 15227 1 2 2 $5'-D(*CP*CP*CP*GP*GP*TP*TP*CP*TP*TP*TP*GP*G)-3' . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 15227 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 15227 _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 $5'-D(*CP*CP*AP*AP*AP*GP*(ORP)P*AP*CP*CP*GP*GP*G)-3' . 'chemical synthesis' . . . . . . . . . . . . . . . . 15227 1 2 2 $5'-D(*CP*CP*CP*GP*GP*TP*TP*CP*TP*TP*TP*GP*G)-3' . 'chemical synthesis' . . . . . . . . . . . . . . . . 15227 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ORP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORP _Chem_comp.Entry_ID 15227 _Chem_comp.ID ORP _Chem_comp.Provenance PDB _Chem_comp.Name 2-DEOXY-5-PHOSPHONO-RIBOSE _Chem_comp.Type saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code ORP _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Formula 'C5 H11 O7 P' _Chem_comp.Formula_weight 214.110 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 20 04:35:02 2006 ; _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(OC1O)COP(=O)(O)O)O SMILES OpenEye/OEToolkits 1.4.2 15227 ORP C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15227 ORP InChI=1/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1 INCHI InChi 1 15227 ORP OC1CC(O)C(COP(O)(O)=O)O1 SMILES_CANONICAL CACTVS 2.87 15227 ORP O[C@@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1 SMILES CACTVS 2.87 15227 ORP 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 '[(2R,3S,5S)-3,5-dihydroxyoxolan-2-yl]methoxyphosphonic acid' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15227 ORP 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 . . C . S . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP C2 . C2 . . C . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP C3 . C3 . . C . S . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP C4 . C4 . . C . R . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP C5 . C5 . . C . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP H1 . H1 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP H21 . H21 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP H22 . H22 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP H3 . H3 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP H4 . H4 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP H51 . H51 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP H52 . H52 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP HO1 . HO1 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP HO3 . HO3 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP HOP2 . HOP2 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP HOP3 . HOP3 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP O1 . O1 . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP O1P . O1P . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP O2P . O2P . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP O3 . O3 . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP O3P . O3P . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP O4 . O4 . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP O5 . O5 . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP P . P . . P . N . 0 . . . . . . . . . . . . . . . . . . . . . 15227 ORP 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 C1 O1 . . . . 15227 ORP 2 . SING C1 C2 . . . . 15227 ORP 3 . SING C1 O4 . . . . 15227 ORP 4 . SING C1 H1 . . . . 15227 ORP 5 . SING O1 HO1 . . . . 15227 ORP 6 . SING C2 C3 . . . . 15227 ORP 7 . SING C2 H21 . . . . 15227 ORP 8 . SING C2 H22 . . . . 15227 ORP 9 . SING C3 O3 . . . . 15227 ORP 10 . SING C3 C4 . . . . 15227 ORP 11 . SING C3 H3 . . . . 15227 ORP 12 . SING O3 HO3 . . . . 15227 ORP 13 . SING C4 O4 . . . . 15227 ORP 14 . SING C4 C5 . . . . 15227 ORP 15 . SING C4 H4 . . . . 15227 ORP 16 . SING C5 O5 . . . . 15227 ORP 17 . SING C5 H51 . . . . 15227 ORP 18 . SING C5 H52 . . . . 15227 ORP 19 . SING O5 P . . . . 15227 ORP 20 . DOUB P O1P . . . . 15227 ORP 21 . SING P O2P . . . . 15227 ORP 22 . SING P O3P . . . . 15227 ORP 23 . SING O2P HOP2 . . . . 15227 ORP 24 . SING O3P HOP3 . . . . 15227 ORP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15227 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.7 mM duplex DNA' _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 5'-D(*CP*CP*AP*AP*AP*GP*(ORP)P*AP*CP*CP*GP*GP*G)-3' 'natural abundance' . . 1 $5'-D(*CP*CP*AP*AP*AP*GP*(ORP)P*AP*CP*CP*GP*GP*G)-3' . . 2.7 . . mM . . . . 15227 1 2 5'-D(*CP*CP*CP*GP*GP*TP*TP*CP*TP*TP*TP*GP*G)-3' 'natural abundance' . . 2 $5'-D(*CP*CP*CP*GP*GP*TP*TP*CP*TP*TP*TP*GP*G)-3' . . 2.7 . . mM . . . . 15227 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15227 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.7 mM duplex DNA' _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 5'-D(*CP*CP*AP*AP*AP*GP*(ORP)P*AP*CP*CP*GP*GP*G)-3' 'natural abundance' . . 1 $5'-D(*CP*CP*AP*AP*AP*GP*(ORP)P*AP*CP*CP*GP*GP*G)-3' . . 2.7 . . mM . . . . 15227 2 2 5'-D(*CP*CP*CP*GP*GP*TP*TP*CP*TP*TP*TP*GP*G)-3' 'natural abundance' . . 2 $5'-D(*CP*CP*CP*GP*GP*TP*TP*CP*TP*TP*TP*GP*G)-3' . . 2.7 . . mM . . . . 15227 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15227 _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' 10 . mM 15227 1 pH 6.5 . pH 15227 1 pressure 1 . atm 15227 1 temperature 298 . K 15227 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 15227 _Software.ID 1 _Software.Name FELIX _Software.Version 2001 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Inc.' . . 15227 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15227 1 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 15227 _Software.ID 2 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID James . . 15227 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 15227 2 stop_ save_ save_Amber _Software.Sf_category software _Software.Sf_framecode Amber _Software.Entry_ID 15227 _Software.ID 3 _Software.Name AMBER _Software.Version 8.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case et al.' . . 15227 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15227 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 15227 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer custom-built _NMR_spectrometer.Model custom-built _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 591 save_ save_591 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 591 _NMR_spectrometer_list.Entry_ID 15227 _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 Custom-built Custom-built . 591 . . . 15227 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 15227 _Experiment_list.ID 1 _Experiment_list.Details 'This structure was determined using standard 2D homonuclear techniques and H-P heteronuclear experiments' 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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15227 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15227 1 3 E-COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15227 1 4 'H-P HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15227 1 5 "H3'-selective HSQC" no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15227 1 6 watergate-NOESY no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15227 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 15227 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15227 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.404808636 . . . . . . . . . 15227 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 15227 _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 NOESY' . . . 15227 1 2 '2D TOCSY' . . . 15227 1 3 E-COSY . . . 15227 1 6 watergate-NOESY . . . 15227 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 $FELIX . . 15227 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 H42 H 1 7.766 . . . . . . . 1 C H8 . 15227 1 2 . 1 1 1 1 DC H6 H 1 5.982 . . . . . . . 1 C H6 . 15227 1 3 . 1 1 1 1 DC H41 H 1 5.982 . . . . . . . 1 C H7 . 15227 1 4 . 1 1 1 1 DC H5 H 1 2.072 . . . . . . . 1 C H5 . 15227 1 5 . 1 1 1 1 DC H1' H 1 2.22 . . . . . . . 1 C H1' . 15227 1 6 . 1 1 1 1 DC H2' H 1 4.68 . . . . . . . 1 C H2' . 15227 1 7 . 1 1 1 1 DC H2'' H 1 4.118 . . . . . . . 1 C H2'' . 15227 1 8 . 1 1 1 1 DC H3' H 1 3.748 . . . . . . . 1 C H3' . 15227 1 9 . 1 1 1 1 DC H4' H 1 3.778 . . . . . . . 1 C H4' . 15227 1 10 . 1 1 1 1 DC H5' H 1 7.092 . . . . . . . 1 C H5' . 15227 1 11 . 1 1 1 1 DC H5'' H 1 7.958 . . . . . . . 1 C H5'' . 15227 1 12 . 1 1 2 2 DC H42 H 1 7.556 . . . . . . . 2 C H8 . 15227 1 13 . 1 1 2 2 DC H6 H 1 5.747 . . . . . . . 2 C H6 . 15227 1 14 . 1 1 2 2 DC H41 H 1 5.35 . . . . . . . 2 C H7 . 15227 1 15 . 1 1 2 2 DC H5 H 1 2.04 . . . . . . . 2 C H5 . 15227 1 16 . 1 1 2 2 DC H1' H 1 2.317 . . . . . . . 2 C H1' . 15227 1 17 . 1 1 2 2 DC H2' H 1 4.831 . . . . . . . 2 C H2' . 15227 1 18 . 1 1 2 2 DC H2'' H 1 4.086 . . . . . . . 2 C H2'' . 15227 1 19 . 1 1 2 2 DC H3' H 1 6.974 . . . . . . . 2 C H3' . 15227 1 20 . 1 1 2 2 DC H4' H 1 8.728 . . . . . . . 2 C H4' . 15227 1 21 . 1 1 3 3 DA H62 H 1 8.252 . . . . . . . 3 A H8 . 15227 1 22 . 1 1 3 3 DA H61 H 1 5.789 . . . . . . . 3 A H6 . 15227 1 23 . 1 1 3 3 DA H8 H 1 2.761 . . . . . . . 3 A H7 . 15227 1 24 . 1 1 3 3 DA H2 H 1 2.845 . . . . . . . 3 A H5 . 15227 1 25 . 1 1 3 3 DA H1' H 1 5.048 . . . . . . . 3 A H1' . 15227 1 26 . 1 1 3 3 DA H2' H 1 4.367 . . . . . . . 3 A H2' . 15227 1 27 . 1 1 3 3 DA H2'' H 1 4.121 . . . . . . . 3 A H2'' . 15227 1 28 . 1 1 3 3 DA H3' H 1 4 . . . . . . . 3 A H3' . 15227 1 29 . 1 1 4 4 DA H62 H 1 8.112 . . . . . . . 4 A H8 . 15227 1 30 . 1 1 4 4 DA H61 H 1 5.755 . . . . . . . 4 A H6 . 15227 1 31 . 1 1 4 4 DA H8 H 1 2.597 . . . . . . . 4 A H7 . 15227 1 32 . 1 1 4 4 DA H2 H 1 2.767 . . . . . . . 4 A H5 . 15227 1 33 . 1 1 4 4 DA H1' H 1 5.034 . . . . . . . 4 A H1' . 15227 1 34 . 1 1 4 4 DA H2' H 1 4.386 . . . . . . . 4 A H2' . 15227 1 35 . 1 1 4 4 DA H2'' H 1 4.195 . . . . . . . 4 A H2'' . 15227 1 36 . 1 1 5 5 DA H62 H 1 7.923 . . . . . . . 5 A H8 . 15227 1 37 . 1 1 5 5 DA H61 H 1 5.896 . . . . . . . 5 A H6 . 15227 1 38 . 1 1 5 5 DA H8 H 1 2.433 . . . . . . . 5 A H7 . 15227 1 39 . 1 1 5 5 DA H2 H 1 2.716 . . . . . . . 5 A H5 . 15227 1 40 . 1 1 5 5 DA H1' H 1 4.997 . . . . . . . 5 A H1' . 15227 1 41 . 1 1 5 5 DA H2' H 1 4.361 . . . . . . . 5 A H2' . 15227 1 42 . 1 1 5 5 DA H2'' H 1 4.188 . . . . . . . 5 A H2'' . 15227 1 43 . 1 1 6 6 DG H8 H 1 7.556 . . . . . . . 6 G H8 . 15227 1 44 . 1 1 6 6 DG H21 H 1 5.903 . . . . . . . 6 G H6 . 15227 1 45 . 1 1 6 6 DG H22 H 1 2.312 . . . . . . . 6 G H7 . 15227 1 46 . 1 1 6 6 DG H1 H 1 2.285 . . . . . . . 6 G H5 . 15227 1 47 . 1 1 6 6 DG H1' H 1 12.396 . . . . . . . 6 G H1' . 15227 1 48 . 1 1 7 7 ORP H8 H 1 5.583 . . . . . . . 7 D1P H8 . 15227 1 49 . 1 1 7 7 ORP H6 H 1 2.489 . . . . . . . 7 D1P H6 . 15227 1 50 . 1 1 7 7 ORP H7 H 1 2.051 . . . . . . . 7 D1P H7 . 15227 1 51 . 1 1 7 7 ORP H5 H 1 4.59 . . . . . . . 7 D1P H5 . 15227 1 52 . 1 1 8 8 DA H62 H 1 7.787 . . . . . . . 8 A H8 . 15227 1 53 . 1 1 8 8 DA H61 H 1 6.063 . . . . . . . 8 A H6 . 15227 1 54 . 1 1 8 8 DA H8 H 1 2.763 . . . . . . . 8 A H7 . 15227 1 55 . 1 1 8 8 DA H2 H 1 2.879 . . . . . . . 8 A H5 . 15227 1 56 . 1 1 8 8 DA H1' H 1 4.72 . . . . . . . 8 A H1' . 15227 1 57 . 1 1 8 8 DA H2' H 1 4.416 . . . . . . . 8 A H2' . 15227 1 58 . 1 1 8 8 DA H2'' H 1 4.186 . . . . . . . 8 A H2'' . 15227 1 59 . 1 1 8 8 DA H3' H 1 4.132 . . . . . . . 8 A H3' . 15227 1 60 . 1 1 9 9 DC H42 H 1 7.352 . . . . . . . 9 C H8 . 15227 1 61 . 1 1 9 9 DC H6 H 1 5.199 . . . . . . . 9 C H6 . 15227 1 62 . 1 1 9 9 DC H41 H 1 5.681 . . . . . . . 9 C H7 . 15227 1 63 . 1 1 9 9 DC H5 H 1 2.059 . . . . . . . 9 C H5 . 15227 1 64 . 1 1 9 9 DC H1' H 1 2.375 . . . . . . . 9 C H1' . 15227 1 65 . 1 1 9 9 DC H2' H 1 4.704 . . . . . . . 9 C H2' . 15227 1 66 . 1 1 9 9 DC H2'' H 1 4.169 . . . . . . . 9 C H2'' . 15227 1 67 . 1 1 9 9 DC H3' H 1 4.093 . . . . . . . 9 C H3' . 15227 1 68 . 1 1 9 9 DC H4' H 1 4.026 . . . . . . . 9 C H4' . 15227 1 69 . 1 1 9 9 DC H5' H 1 6.622 . . . . . . . 9 C H5' . 15227 1 70 . 1 1 9 9 DC H5'' H 1 7.954 . . . . . . . 9 C H5'' . 15227 1 71 . 1 1 10 10 DC H42 H 1 7.43 . . . . . . . 10 C H8 . 15227 1 72 . 1 1 10 10 DC H6 H 1 5.559 . . . . . . . 10 C H6 . 15227 1 73 . 1 1 10 10 DC H41 H 1 5.621 . . . . . . . 10 C H7 . 15227 1 74 . 1 1 10 10 DC H5 H 1 1.898 . . . . . . . 10 C H5 . 15227 1 75 . 1 1 10 10 DC H1' H 1 2.296 . . . . . . . 10 C H1' . 15227 1 76 . 1 1 10 10 DC H2' H 1 4.806 . . . . . . . 10 C H2' . 15227 1 77 . 1 1 10 10 DC H2'' H 1 4.213 . . . . . . . 10 C H2'' . 15227 1 78 . 1 1 10 10 DC H3' H 1 4.128 . . . . . . . 10 C H3' . 15227 1 79 . 1 1 10 10 DC H4' H 1 4.1 . . . . . . . 10 C H4' . 15227 1 80 . 1 1 10 10 DC H5' H 1 6.919 . . . . . . . 10 C H5' . 15227 1 81 . 1 1 10 10 DC H5'' H 1 8.583 . . . . . . . 10 C H5'' . 15227 1 82 . 1 1 11 11 DG H8 H 1 7.83 . . . . . . . 11 G H8 . 15227 1 83 . 1 1 11 11 DG H21 H 1 5.503 . . . . . . . 11 G H6 . 15227 1 84 . 1 1 11 11 DG H22 H 1 2.627 . . . . . . . 11 G H7 . 15227 1 85 . 1 1 11 11 DG H1 H 1 2.681 . . . . . . . 11 G H5 . 15227 1 86 . 1 1 11 11 DG H1' H 1 4.949 . . . . . . . 11 G H1' . 15227 1 87 . 1 1 11 11 DG H2' H 1 4.292 . . . . . . . 11 G H2' . 15227 1 88 . 1 1 11 11 DG H2'' H 1 4.153 . . . . . . . 11 G H2'' . 15227 1 89 . 1 1 11 11 DG H3' H 1 13.239 . . . . . . . 11 G H3' . 15227 1 90 . 1 1 12 12 DG H8 H 1 7.734 . . . . . . . 12 G H8 . 15227 1 91 . 1 1 12 12 DG H21 H 1 5.788 . . . . . . . 12 G H6 . 15227 1 92 . 1 1 12 12 DG H22 H 1 2.588 . . . . . . . 12 G H7 . 15227 1 93 . 1 1 12 12 DG H1 H 1 2.737 . . . . . . . 12 G H5 . 15227 1 94 . 1 1 12 12 DG H1' H 1 4.983 . . . . . . . 12 G H1' . 15227 1 95 . 1 1 12 12 DG H2' H 1 4.382 . . . . . . . 12 G H2' . 15227 1 96 . 1 1 12 12 DG H2'' H 1 4.29 . . . . . . . 12 G H2'' . 15227 1 97 . 1 1 12 12 DG H3' H 1 13.231 . . . . . . . 12 G H3' . 15227 1 98 . 1 1 13 13 DG H8 H 1 7.768 . . . . . . . 13 G H8 . 15227 1 99 . 1 1 13 13 DG H21 H 1 6.152 . . . . . . . 13 G H6 . 15227 1 100 . 1 1 13 13 DG H22 H 1 2.501 . . . . . . . 13 G H7 . 15227 1 101 . 1 1 13 13 DG H1 H 1 2.361 . . . . . . . 13 G H5 . 15227 1 102 . 1 1 13 13 DG H1' H 1 4.65 . . . . . . . 13 G H1' . 15227 1 103 . 1 1 13 13 DG H2' H 1 4.535 . . . . . . . 13 G H2' . 15227 1 104 . 2 2 1 1 DC H42 H 1 7.821 . . . . . . . 14 C H8 . 15227 1 105 . 2 2 1 1 DC H6 H 1 6 . . . . . . . 14 C H6 . 15227 1 106 . 2 2 1 1 DC H41 H 1 5.991 . . . . . . . 14 C H7 . 15227 1 107 . 2 2 1 1 DC H5 H 1 2.056 . . . . . . . 14 C H5 . 15227 1 108 . 2 2 1 1 DC H1' H 1 2.165 . . . . . . . 14 C H1' . 15227 1 109 . 2 2 1 1 DC H2' H 1 4.695 . . . . . . . 14 C H2' . 15227 1 110 . 2 2 1 1 DC H2'' H 1 4.151 . . . . . . . 14 C H2'' . 15227 1 111 . 2 2 1 1 DC H3' H 1 3.81 . . . . . . . 14 C H3' . 15227 1 112 . 2 2 1 1 DC H4' H 1 3.834 . . . . . . . 14 C H4' . 15227 1 113 . 2 2 1 1 DC H5' H 1 7.147 . . . . . . . 14 C H5' . 15227 1 114 . 2 2 1 1 DC H5'' H 1 7.999 . . . . . . . 14 C H5'' . 15227 1 115 . 2 2 2 2 DC H42 H 1 7.646 . . . . . . . 15 C H8 . 15227 1 116 . 2 2 2 2 DC H6 H 1 5.708 . . . . . . . 15 C H6 . 15227 1 117 . 2 2 2 2 DC H41 H 1 6.019 . . . . . . . 15 C H7 . 15227 1 118 . 2 2 2 2 DC H5 H 1 2.211 . . . . . . . 15 C H5 . 15227 1 119 . 2 2 2 2 DC H1' H 1 2.484 . . . . . . . 15 C H1' . 15227 1 120 . 2 2 2 2 DC H2' H 1 4.871 . . . . . . . 15 C H2' . 15227 1 121 . 2 2 2 2 DC H2'' H 1 4.213 . . . . . . . 15 C H2'' . 15227 1 122 . 2 2 2 2 DC H3' H 1 4.072 . . . . . . . 15 C H3' . 15227 1 123 . 2 2 2 2 DC H4' H 1 6.971 . . . . . . . 15 C H4' . 15227 1 124 . 2 2 2 2 DC H5' H 1 8.51 . . . . . . . 15 C H5' . 15227 1 125 . 2 2 3 3 DC H42 H 1 7.452 . . . . . . . 16 C H8 . 15227 1 126 . 2 2 3 3 DC H6 H 1 5.677 . . . . . . . 16 C H6 . 15227 1 127 . 2 2 3 3 DC H41 H 1 5.6 . . . . . . . 16 C H7 . 15227 1 128 . 2 2 3 3 DC H5 H 1 2.046 . . . . . . . 16 C H5 . 15227 1 129 . 2 2 3 3 DC H1' H 1 2.386 . . . . . . . 16 C H1' . 15227 1 130 . 2 2 3 3 DC H2' H 1 4.851 . . . . . . . 16 C H2' . 15227 1 131 . 2 2 3 3 DC H2'' H 1 4.123 . . . . . . . 16 C H2'' . 15227 1 132 . 2 2 3 3 DC H3' H 1 4.098 . . . . . . . 16 C H3' . 15227 1 133 . 2 2 3 3 DC H4' H 1 7.023 . . . . . . . 16 C H4' . 15227 1 134 . 2 2 3 3 DC H5' H 1 8.693 . . . . . . . 16 C H5' . 15227 1 135 . 2 2 4 4 DG H8 H 1 7.864 . . . . . . . 17 G H8 . 15227 1 136 . 2 2 4 4 DG H21 H 1 5.749 . . . . . . . 17 G H6 . 15227 1 137 . 2 2 4 4 DG H22 H 1 2.7 . . . . . . . 17 G H7 . 15227 1 138 . 2 2 4 4 DG H1 H 1 2.781 . . . . . . . 17 G H5 . 15227 1 139 . 2 2 4 4 DG H1' H 1 5.005 . . . . . . . 17 G H1' . 15227 1 140 . 2 2 4 4 DG H2' H 1 4.373 . . . . . . . 17 G H2' . 15227 1 141 . 2 2 4 4 DG H2'' H 1 4.118 . . . . . . . 17 G H2'' . 15227 1 142 . 2 2 4 4 DG H3' H 1 4.047 . . . . . . . 17 G H3' . 15227 1 143 . 2 2 4 4 DG H4' H 1 13.128 . . . . . . . 17 G H4' . 15227 1 144 . 2 2 5 5 DT H6 H 1 7.71 . . . . . . . 18 T H8 . 15227 1 145 . 2 2 5 5 DT H3 H 1 2.546 . . . . . . . 18 T H7 . 15227 1 146 . 2 2 5 5 DT H71 H 1 2.753 . . . . . . . 18 T H5 . 15227 1 147 . 2 2 5 5 DT H72 H 1 2.753 . . . . . . . 18 T H5 . 15227 1 148 . 2 2 5 5 DT H73 H 1 2.753 . . . . . . . 18 T H5 . 15227 1 149 . 2 2 5 5 DT H1' H 1 4.97 . . . . . . . 18 T H1' . 15227 1 150 . 2 2 5 5 DT H2' H 1 4.392 . . . . . . . 18 T H2' . 15227 1 151 . 2 2 5 5 DT H2'' H 1 4.211 . . . . . . . 18 T H2'' . 15227 1 152 . 2 2 5 5 DT H3' H 1 13.09 . . . . . . . 18 T H3' . 15227 1 153 . 2 2 6 6 DT H6 H 1 7.525 . . . . . . . 19 T H8 . 15227 1 154 . 2 2 6 6 DT H3 H 1 6.206 . . . . . . . 19 T H7 . 15227 1 155 . 2 2 6 6 DT H71 H 1 7.525 . . . . . . . 19 T H5 . 15227 1 156 . 2 2 6 6 DT H72 H 1 7.525 . . . . . . . 19 T H5 . 15227 1 157 . 2 2 6 6 DT H73 H 1 7.525 . . . . . . . 19 T H5 . 15227 1 158 . 2 2 6 6 DT H1' H 1 1.654 . . . . . . . 19 T H1' . 15227 1 159 . 2 2 6 6 DT H2' H 1 6.206 . . . . . . . 19 T H2' . 15227 1 160 . 2 2 6 6 DT H2'' H 1 4.341 . . . . . . . 19 T H2'' . 15227 1 161 . 2 2 6 6 DT H3' H 1 4.199 . . . . . . . 19 T H3' . 15227 1 162 . 2 2 6 6 DT H4' H 1 4.132 . . . . . . . 19 T H4' . 15227 1 163 . 2 2 7 7 DG H8 H 1 7.563 . . . . . . . 20 G H8 . 15227 1 164 . 2 2 7 7 DG H21 H 1 1.538 . . . . . . . 20 G H6 . 15227 1 165 . 2 2 7 7 DG H22 H 1 5.996 . . . . . . . 20 G H7 . 15227 1 166 . 2 2 7 7 DG H1 H 1 2.072 . . . . . . . 20 G H5 . 15227 1 167 . 2 2 7 7 DG H1' H 1 2.525 . . . . . . . 20 G H1' . 15227 1 168 . 2 2 7 7 DG H2' H 1 4.813 . . . . . . . 20 G H2' . 15227 1 169 . 2 2 8 8 DC H42 H 1 7.67 . . . . . . . 21 C H8 . 15227 1 170 . 2 2 8 8 DC H6 H 1 5.707 . . . . . . . 21 C H6 . 15227 1 171 . 2 2 8 8 DC H41 H 1 6.097 . . . . . . . 21 C H7 . 15227 1 172 . 2 2 8 8 DC H5 H 1 2.273 . . . . . . . 21 C H5 . 15227 1 173 . 2 2 8 8 DC H1' H 1 2.577 . . . . . . . 21 C H1' . 15227 1 174 . 2 2 8 8 DC H2' H 1 4.845 . . . . . . . 21 C H2' . 15227 1 175 . 2 2 8 8 DC H2'' H 1 4.26 . . . . . . . 21 C H2'' . 15227 1 176 . 2 2 8 8 DC H3' H 1 4.181 . . . . . . . 21 C H3' . 15227 1 177 . 2 2 8 8 DC H4' H 1 4.146 . . . . . . . 21 C H4' . 15227 1 178 . 2 2 8 8 DC H5' H 1 6.971 . . . . . . . 21 C H5' . 15227 1 179 . 2 2 8 8 DC H5'' H 1 8.03 . . . . . . . 21 C H5'' . 15227 1 180 . 2 2 9 9 DT H6 H 1 7.568 . . . . . . . 22 T H8 . 15227 1 181 . 2 2 9 9 DT H3 H 1 6.016 . . . . . . . 22 T H7 . 15227 1 182 . 2 2 9 9 DT H71 H 1 2.286 . . . . . . . 22 T H5 . 15227 1 183 . 2 2 9 9 DT H72 H 1 2.286 . . . . . . . 22 T H5 . 15227 1 184 . 2 2 9 9 DT H73 H 1 2.286 . . . . . . . 22 T H5 . 15227 1 185 . 2 2 9 9 DT H1' H 1 2.623 . . . . . . . 22 T H1' . 15227 1 186 . 2 2 9 9 DT H2' H 1 4.926 . . . . . . . 22 T H2' . 15227 1 187 . 2 2 9 9 DT H2'' H 1 4.271 . . . . . . . 22 T H2'' . 15227 1 188 . 2 2 9 9 DT H3' H 1 4.158 . . . . . . . 22 T H3' . 15227 1 189 . 2 2 9 9 DT H4' H 1 14.15 . . . . . . . 22 T H4' . 15227 1 190 . 2 2 10 10 DT H6 H 1 7.516 . . . . . . . 23 T H8 . 15227 1 191 . 2 2 10 10 DT H3 H 1 6.122 . . . . . . . 23 T H7 . 15227 1 192 . 2 2 10 10 DT H71 H 1 2.145 . . . . . . . 23 T H5 . 15227 1 193 . 2 2 10 10 DT H72 H 1 2.145 . . . . . . . 23 T H5 . 15227 1 194 . 2 2 10 10 DT H73 H 1 2.145 . . . . . . . 23 T H5 . 15227 1 195 . 2 2 10 10 DT H1' H 1 2.576 . . . . . . . 23 T H1' . 15227 1 196 . 2 2 10 10 DT H2' H 1 4.901 . . . . . . . 23 T H2' . 15227 1 197 . 2 2 10 10 DT H2'' H 1 4.275 . . . . . . . 23 T H2'' . 15227 1 198 . 2 2 10 10 DT H3' H 1 4.195 . . . . . . . 23 T H3' . 15227 1 199 . 2 2 10 10 DT H4' H 1 4.146 . . . . . . . 23 T H4' . 15227 1 200 . 2 2 10 10 DT H5' H 1 14.146 . . . . . . . 23 T H5' . 15227 1 201 . 2 2 11 11 DT H6 H 1 7.353 . . . . . . . 24 T H8 . 15227 1 202 . 2 2 11 11 DT H3 H 1 6.107 . . . . . . . 24 T H7 . 15227 1 203 . 2 2 11 11 DT H71 H 1 1.968 . . . . . . . 24 T H5 . 15227 1 204 . 2 2 11 11 DT H72 H 1 1.968 . . . . . . . 24 T H5 . 15227 1 205 . 2 2 11 11 DT H73 H 1 1.968 . . . . . . . 24 T H5 . 15227 1 206 . 2 2 11 11 DT H1' H 1 2.298 . . . . . . . 24 T H1' . 15227 1 207 . 2 2 11 11 DT H2' H 1 4.862 . . . . . . . 24 T H2' . 15227 1 208 . 2 2 11 11 DT H2'' H 1 4.41 . . . . . . . 24 T H2'' . 15227 1 209 . 2 2 11 11 DT H3' H 1 4.19 . . . . . . . 24 T H3' . 15227 1 210 . 2 2 11 11 DT H4' H 1 4.179 . . . . . . . 24 T H4' . 15227 1 211 . 2 2 11 11 DT H5' H 1 14.146 . . . . . . . 24 T H5' . 15227 1 212 . 2 2 12 12 DG H8 H 1 7.874 . . . . . . . 25 G H8 . 15227 1 213 . 2 2 12 12 DG H21 H 1 5.867 . . . . . . . 25 G H6 . 15227 1 214 . 2 2 12 12 DG H22 H 1 2.678 . . . . . . . 25 G H7 . 15227 1 215 . 2 2 12 12 DG H1 H 1 2.714 . . . . . . . 25 G H5 . 15227 1 216 . 2 2 12 12 DG H1' H 1 4.982 . . . . . . . 25 G H1' . 15227 1 217 . 2 2 12 12 DG H2' H 1 4.359 . . . . . . . 25 G H2' . 15227 1 218 . 2 2 12 12 DG H2'' H 1 4.109 . . . . . . . 25 G H2'' . 15227 1 219 . 2 2 12 12 DG H3' H 1 4.047 . . . . . . . 25 G H3' . 15227 1 220 . 2 2 12 12 DG H4' H 1 12.998 . . . . . . . 25 G H4' . 15227 1 221 . 2 2 13 13 DG H8 H 1 7.817 . . . . . . . 26 G H8 . 15227 1 222 . 2 2 13 13 DG H21 H 1 6.143 . . . . . . . 26 G H6 . 15227 1 223 . 2 2 13 13 DG H22 H 1 2.519 . . . . . . . 26 G H7 . 15227 1 224 . 2 2 13 13 DG H1 H 1 2.357 . . . . . . . 26 G H5 . 15227 1 225 . 2 2 13 13 DG H1' H 1 4.644 . . . . . . . 26 G H1' . 15227 1 stop_ save_