data_17422 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17422 _Entry.Title ; Solution Structure of a DNA Duplex Containing the Potent Anti-Poxvirus Agent Cidofovir ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-01-22 _Entry.Accession_date 2011-01-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Olivier Julien . . . 17422 2 James Beadle . R. . 17422 3 Wendy Magee . C. . 17422 4 Subhrangsu Chatterjee . . . 17422 5 Karl Hostetler . Y. . 17422 6 David Evans . H. . 17422 7 Brian Sykes . D. . 17422 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 . 'not applicable' 'not applicable' . 17422 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Cidofovir . 17422 DNA . 17422 dodecamer . 17422 duplex . 17422 HPMPC . 17422 poxvirus . 17422 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17422 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 4 17422 '1H chemical shifts' 162 17422 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-02-23 2011-01-22 update BMRB 'update entry citation' 17422 1 . . 2011-02-09 2011-01-22 original author 'original release' 17422 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17423 'DNA duplex' 17422 PDB 2L8P 'BMRB Entry Tracking System' 17422 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 17422 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21280608 _Citation.Full_citation . _Citation.Title 'Solution structure of a DNA duplex containing the potent anti-poxvirus agent cidofovir.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 133 _Citation.Journal_issue 7 _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 2264 _Citation.Page_last 2274 _Citation.Year 2011 _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 Olivier Julien . . . 17422 1 2 James Beadle . R. . 17422 1 3 Wendy Magee . C. . 17422 1 4 Subhrangsu Chatterjee . . . 17422 1 5 Karl Hostetler . Y. . 17422 1 6 David Evans . H. . 17422 1 7 Brian Sykes . D. . 17422 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17422 _Assembly.ID 1 _Assembly.Name 'Cidofovir DNA duplex' _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 'Cidofovir DNA duplex, chain A' 1 $Cidofovir_DNA_duplex_chain_A A . yes native no no . . . 17422 1 2 'Cidofovir DNA duplex, chain B' 2 $Cidofovir_DNA_duplex_chain_B B . yes native no no . . . 17422 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cidofovir_DNA_duplex_chain_A _Entity.Sf_category entity _Entity.Sf_framecode Cidofovir_DNA_duplex_chain_A _Entity.Entry_ID 17422 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Cidofovir_DNA_duplex_chain_A _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 CGCATGXTACGC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Chain A 1-12 Chain B 13-24 ; _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'Cidofovir(L8P) at position #7' _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 . 17422 1 2 . DG . 17422 1 3 . DC . 17422 1 4 . DA . 17422 1 5 . DT . 17422 1 6 . DG . 17422 1 7 . L8P . 17422 1 8 . DT . 17422 1 9 . DA . 17422 1 10 . DC . 17422 1 11 . DG . 17422 1 12 . DC . 17422 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 17422 1 . DG 2 2 17422 1 . DC 3 3 17422 1 . DA 4 4 17422 1 . DT 5 5 17422 1 . DG 6 6 17422 1 . L8P 7 7 17422 1 . DT 8 8 17422 1 . DA 9 9 17422 1 . DC 10 10 17422 1 . DG 11 11 17422 1 . DC 12 12 17422 1 stop_ save_ save_Cidofovir_DNA_duplex_chain_B _Entity.Sf_category entity _Entity.Sf_framecode Cidofovir_DNA_duplex_chain_B _Entity.Entry_ID 17422 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Cidofovir_DNA_duplex_chain_B _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 GCGTAGCATGCG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Chain A 1-12 Chain B 13-24 ; _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'Cidofovir(L8P) at position #7' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 17422 2 2 . DC . 17422 2 3 . DG . 17422 2 4 . DT . 17422 2 5 . DA . 17422 2 6 . DG . 17422 2 7 . DC . 17422 2 8 . DA . 17422 2 9 . DT . 17422 2 10 . DG . 17422 2 11 . DC . 17422 2 12 . DG . 17422 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 17422 2 . DC 2 2 17422 2 . DG 3 3 17422 2 . DT 4 4 17422 2 . DA 5 5 17422 2 . DG 6 6 17422 2 . DC 7 7 17422 2 . DA 8 8 17422 2 . DT 9 9 17422 2 . DG 10 10 17422 2 . DC 11 11 17422 2 . DG 12 12 17422 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 17422 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Cidofovir_DNA_duplex_chain_A . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17422 1 2 2 $Cidofovir_DNA_duplex_chain_B . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17422 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 17422 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Cidofovir_DNA_duplex_chain_A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17422 1 2 2 $Cidofovir_DNA_duplex_chain_B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17422 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_L8P _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_L8P _Chem_comp.Entry_ID 17422 _Chem_comp.ID L8P _Chem_comp.Provenance . _Chem_comp.Name '({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code L8P _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2011-02-01 _Chem_comp.Modified_date 2011-02-01 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code L8P _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 Cidofovir _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H14 N3 O6 P' _Chem_comp.Formula_weight 279.187 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2L8P _Chem_comp.Processing_site RCSB _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 Tue Feb 8 15:02:31 2011 ; _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 C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.7.0 17422 L8P C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17422 L8P InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1 InChI InChI 1.02 17422 L8P NC1=NC(=O)N(C[C@@H](CO)OC[P](O)(O)=O)C=C1 SMILES_CANONICAL CACTVS 3.370 17422 L8P NC1=NC(=O)N(C[CH](CO)OC[P](O)(O)=O)C=C1 SMILES CACTVS 3.370 17422 L8P O=P(O)(O)COC(CN1C=CC(=NC1=O)N)CO SMILES ACDLabs 12.01 17422 L8P VWFCHDSQECPREK-LURJTMIESA-N InChIKey InChI 1.02 17422 L8P 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 '({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 17422 L8P '[(2S)-1-(4-azanyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17422 L8P 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 . . N 0 . . . . no no . . . . -9.286 . -2.410 . 0.542 . 1.048 2.057 -0.079 1 . 17422 L8P N1 . N1 . . N . . N 0 . . . . no no . . . . -4.404 . -2.907 . -1.391 . -0.891 -1.343 0.455 2 . 17422 L8P C2 . C2 . . C . . N 0 . . . . no no . . . . -3.195 . -2.456 . -1.805 . -1.418 -1.216 -0.776 3 . 17422 L8P O2 . O2 . . O . . N 0 . . . . no no . . . . -2.947 . -2.234 . -2.973 . -0.833 -1.698 -1.732 4 . 17422 L8P N3 . N3 . . N . . N 0 . . . . no no . . . . -2.184 . -2.242 . -0.964 . -2.568 -0.573 -0.969 5 . 17422 L8P C4 . C4 . . C . . N 0 . . . . no no . . . . -2.259 . -2.463 . 0.335 . -3.225 -0.039 0.053 6 . 17422 L8P N4 . N4 . . N . . N 0 . . . . no no . . . . -1.304 . -2.264 . 1.216 . -4.413 0.622 -0.158 7 . 17422 L8P C5 . C5 . . C . . N 0 . . . . no no . . . . -3.581 . -2.899 . 0.911 . -2.699 -0.155 1.356 8 . 17422 L8P C6 . C6 . . C . . N 0 . . . . no no . . . . -4.709 . -3.126 . -0.100 . -1.529 -0.812 1.536 9 . 17422 L8P C1' . C1' . . C . . N 0 . . . . no no . . . . -5.464 . -3.253 . -2.364 . 0.373 -2.062 0.636 10 . 17422 L8P C2' . C2' . . C . . S 0 . . . . no no . . . . -6.426 . -2.094 . -2.694 . 1.540 -1.079 0.515 11 . 17422 L8P C3' . C3' . . C . . N 0 . . . . no no . . . . -7.352 . -2.450 . -3.902 . 2.860 -1.830 0.705 12 . 17422 L8P O3' . O3' . . O . . N 0 . . . . no no . . . . -6.642 . -2.785 . -5.097 . 2.932 -2.910 -0.229 13 . 17422 L8P C4' . C4' . . C . . N 0 . . . . no no . . . . -8.369 . -2.408 . -1.049 . 2.148 0.811 -0.827 14 . 17422 L8P O4' . O4' . . O . . N 0 . . . . no no . . . . -7.154 . -1.684 . -1.482 . 1.519 -0.472 -0.778 15 . 17422 L8P OP1 . OP1 . . O . . N 0 . . . . no no . . . . -10.954 . -2.741 . 0.286 . 1.792 3.484 -0.055 16 . 17422 L8P OP2 . OP2 . . O . . N 0 . . . . no no . . . . -8.796 . -3.539 . 1.422 . -0.194 2.161 -0.877 17 . 17422 L8P H5 . H5 . . H . . N 0 . . . . no no . . . . -3.725 . -3.043 . 1.972 . -3.222 0.275 2.198 18 . 17422 L8P H6 . H6 . . H . . N 0 . . . . no no . . . . -5.694 . -3.444 . 0.207 . -1.107 -0.914 2.524 19 . 17422 L8P H1' . H1' . . H . . N 0 . . . . no no . . . . -4.976 . -3.563 . -3.299 . 0.389 -2.525 1.623 20 . 17422 L8P H3' . H3' . . H . . N 0 . . . . no no . . . . -7.966 . -3.317 . -3.616 . 3.693 -1.148 0.536 21 . 17422 L8P H4' . H4' . . H . . N 0 . . . . no no . . . . -8.073 . -3.462 . -1.158 . 2.347 1.078 -1.865 22 . 17422 L8P H1'A . H1'A . . H . . N 0 . . . . no no . . . . -6.059 . -4.075 . -1.938 . 0.466 -2.832 -0.129 23 . 17422 L8P H2' . H2' . . H . . N 0 . . . . no no . . . . -5.848 . -1.219 . -3.024 . 1.447 -0.309 1.281 24 . 17422 L8P H3'A . H3'A . . H . . N 0 . . . . no no . . . . -7.984 . -1.575 . -4.116 . 2.912 -2.223 1.720 25 . 17422 L8P H4'A . H4'A . . H . . N 0 . . . . no no . . . . -9.127 . -2.055 . -1.764 . 3.087 0.776 -0.275 26 . 17422 L8P HN4 . HN4 . . H . . N 0 . . . . no no . . . . -0.416 . -1.912 . 0.920 . -4.772 0.700 -1.056 27 . 17422 L8P HN4A . HN4A . . H . . N 0 . . . . no no . . . . -1.465 . -2.465 . 2.182 . -4.891 1.011 0.591 28 . 17422 L8P O6 . O6 . . O . . N 0 . . . . no no . . . . -9.224 . -0.975 . 1.489 . 0.683 1.616 1.426 29 . 17422 L8P H12 . H12 . . H . . N 0 . . . . no no . . . . -7.262 . -2.989 . -5.787 . 3.744 -3.430 -0.166 30 . 17422 L8P H13 . H13 . . H . . N 0 . . . . no no . . . . -11.193 . -3.539 . 0.742 . 1.264 4.197 0.331 31 . 17422 L8P H14 . H14 . . H . . N 0 . . . . no no . . . . -8.900 . -1.182 . 2.358 . 1.451 1.528 2.007 32 . 17422 L8P 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 C4' no N 1 . 17422 L8P 2 . SING P OP1 no N 2 . 17422 L8P 3 . DOUB P OP2 no N 3 . 17422 L8P 4 . SING N1 C2 no N 4 . 17422 L8P 5 . SING N1 C6 no N 5 . 17422 L8P 6 . SING N1 C1' no N 6 . 17422 L8P 7 . DOUB C2 O2 no N 7 . 17422 L8P 8 . SING C2 N3 no N 8 . 17422 L8P 9 . DOUB N3 C4 no N 9 . 17422 L8P 10 . SING C4 N4 no N 10 . 17422 L8P 11 . SING C4 C5 no N 11 . 17422 L8P 12 . SING N4 HN4 no N 12 . 17422 L8P 13 . SING N4 HN4A no N 13 . 17422 L8P 14 . DOUB C5 C6 no N 14 . 17422 L8P 15 . SING C5 H5 no N 15 . 17422 L8P 16 . SING C6 H6 no N 16 . 17422 L8P 17 . SING C1' C2' no N 17 . 17422 L8P 18 . SING C1' H1' no N 18 . 17422 L8P 19 . SING C1' H1'A no N 19 . 17422 L8P 20 . SING C2' C3' no N 20 . 17422 L8P 21 . SING C2' O4' no N 21 . 17422 L8P 22 . SING C2' H2' no N 22 . 17422 L8P 23 . SING C3' O3' no N 23 . 17422 L8P 24 . SING C3' H3' no N 24 . 17422 L8P 25 . SING C3' H3'A no N 25 . 17422 L8P 26 . SING C4' O4' no N 26 . 17422 L8P 27 . SING C4' H4' no N 27 . 17422 L8P 28 . SING C4' H4'A no N 28 . 17422 L8P 29 . SING P O6 no N 29 . 17422 L8P 30 . SING O3' H12 no N 30 . 17422 L8P 31 . SING OP1 H13 no N 31 . 17422 L8P 32 . SING O6 H14 no N 32 . 17422 L8P stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17422 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'Cidofovir DNA duplex, chain_A' 'natural abundance' . . 1 $Cidofovir_DNA_duplex_chain_A . . 2 . . mM . . . . 17422 1 2 'Cidofovir DNA duplex, chain_B' 'natural abundance' . . 2 $Cidofovir_DNA_duplex_chain_B . . 2 . . mM . . . . 17422 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 17422 1 4 Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 17422 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 17422 1 6 DSS-d6 'natural abundance' . . . . . . 0.25 . . mM . . . . 17422 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 17422 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; The NMR samples were prepared in 95% H2O/5% D2O or 99.99% D2O, pH between 7.0-7.2, 50 mM NaCl, 20 mM Na2HPO4, 1 mM EDTA and 0.25 mM DSS-d6. ; 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' 70 . mM 17422 1 pH 7.1 0.1 pH 17422 1 pressure 1 . atm 17422 1 temperature 298 . K 17422 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17422 _Software.ID 1 _Software.Name VNMRJ _Software.Version 2.1B _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17422 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17422 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17422 _Software.ID 2 _Software.Name NMRPipe _Software.Version 4.9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17422 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17422 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17422 _Software.ID 3 _Software.Name NMRView _Software.Version 8.0.b30 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17422 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17422 3 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 17422 _Software.ID 4 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T.L. James' . . 17422 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NOE calibration' 17422 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17422 _Software.ID 5 _Software.Name AMBER _Software.Version 10 _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 Kollm' . . 17422 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17422 5 'structure solution' 17422 5 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 17422 _Software.ID 6 _Software.Name CORMA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T.L. James' . . 17422 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 17422 6 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 17422 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17422 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17422 _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 Varian INOVA . 600 . . . 17422 1 2 spectrometer_2 Varian INOVA . 500 . . . 17422 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 17422 _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 . . . . . . . . . . . . . . . . 17422 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17422 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17422 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17422 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17422 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 17422 _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 . . . . . . . . . 17422 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 17422 _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 0.003 _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' . . . 17422 1 2 '2D 1H-1H TOCSY' . . . 17422 1 3 '2D DQF-COSY' . . . 17422 1 5 '2D 1H-13C HSQC' . . . 17422 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 5.7768 0.003 . 1 . . . A 1 DC H1' . 17422 1 2 . 1 1 1 1 DC H2' H 1 2.4252 0.003 . 2 . . . A 1 DC H2' . 17422 1 3 . 1 1 1 1 DC H2'' H 1 1.9860 0.003 . 2 . . . A 1 DC H2'' . 17422 1 4 . 1 1 1 1 DC H5 H 1 5.9075 0.003 . 1 . . . A 1 DC H5 . 17422 1 5 . 1 1 1 1 DC H6 H 1 7.6374 0.003 . 1 . . . A 1 DC H6 . 17422 1 6 . 1 1 2 2 DG H1 H 1 13.0179 0.003 . 1 . . . A 2 DG H1 . 17422 1 7 . 1 1 2 2 DG H1' H 1 5.9235 0.003 . 1 . . . A 2 DG H1' . 17422 1 8 . 1 1 2 2 DG H2' H 1 2.6818 0.003 . 2 . . . A 2 DG H2' . 17422 1 9 . 1 1 2 2 DG H2'' H 1 2.7734 0.003 . 2 . . . A 2 DG H2'' . 17422 1 10 . 1 1 2 2 DG H3' H 1 4.9865 0.003 . 1 . . . A 2 DG H3' . 17422 1 11 . 1 1 2 2 DG H8 H 1 7.9626 0.003 . 1 . . . A 2 DG H8 . 17422 1 12 . 1 1 3 3 DC H1' H 1 5.6561 0.003 . 1 . . . A 3 DC H1' . 17422 1 13 . 1 1 3 3 DC H2' H 1 2.0998 0.003 . 2 . . . A 3 DC H2' . 17422 1 14 . 1 1 3 3 DC H2'' H 1 2.4476 0.003 . 2 . . . A 3 DC H2'' . 17422 1 15 . 1 1 3 3 DC H3' H 1 4.9871 0.003 . 1 . . . A 3 DC H3' . 17422 1 16 . 1 1 3 3 DC H5 H 1 5.4448 0.003 . 1 . . . A 3 DC H5 . 17422 1 17 . 1 1 3 3 DC H6 H 1 7.3909 0.003 . 1 . . . A 3 DC H6 . 17422 1 18 . 1 1 3 3 DC H41 H 1 8.3314 0.003 . 2 . . . A 3 DC H41 . 17422 1 19 . 1 1 3 3 DC H42 H 1 6.4374 0.003 . 2 . . . A 3 DC H42 . 17422 1 20 . 1 1 4 4 DA H1' H 1 6.2505 0.003 . 1 . . . A 4 DA H1' . 17422 1 21 . 1 1 4 4 DA H2 H 1 7.6326 0.003 . 1 . . . A 4 DA H2 . 17422 1 22 . 1 1 4 4 DA H2' H 1 2.6798 0.003 . 2 . . . A 4 DA H2' . 17422 1 23 . 1 1 4 4 DA H2'' H 1 2.9365 0.003 . 2 . . . A 4 DA H2'' . 17422 1 24 . 1 1 4 4 DA H3' H 1 5.0178 0.003 . 1 . . . A 4 DA H3' . 17422 1 25 . 1 1 4 4 DA H8 H 1 8.3167 0.003 . 1 . . . A 4 DA H8 . 17422 1 26 . 1 1 5 5 DT H1' H 1 5.7115 0.003 . 1 . . . A 5 DT H1' . 17422 1 27 . 1 1 5 5 DT H2' H 1 1.8637 0.003 . 2 . . . A 5 DT H2' . 17422 1 28 . 1 1 5 5 DT H2'' H 1 2.2795 0.003 . 2 . . . A 5 DT H2'' . 17422 1 29 . 1 1 5 5 DT H3 H 1 13.4721 0.003 . 1 . . . A 5 DT H3 . 17422 1 30 . 1 1 5 5 DT H3' H 1 5.0220 0.003 . 1 . . . A 5 DT H3' . 17422 1 31 . 1 1 5 5 DT H6 H 1 7.0477 0.003 . 1 . . . A 5 DT H6 . 17422 1 32 . 1 1 5 5 DT H71 H 1 1.4317 0.003 . 1 . . . A 5 DT H71 . 17422 1 33 . 1 1 5 5 DT H72 H 1 1.4317 0.003 . 1 . . . A 5 DT H71 . 17422 1 34 . 1 1 5 5 DT H73 H 1 1.4317 0.003 . 1 . . . A 5 DT H71 . 17422 1 35 . 1 1 6 6 DG H1 H 1 12.4858 0.003 . 1 . . . A 6 DG H1 . 17422 1 36 . 1 1 6 6 DG H1' H 1 5.6685 0.003 . 1 . . . A 6 DG H1' . 17422 1 37 . 1 1 6 6 DG H2' H 1 2.5649 0.003 . 2 . . . A 6 DG H2' . 17422 1 38 . 1 1 6 6 DG H2'' H 1 2.3980 0.003 . 2 . . . A 6 DG H2'' . 17422 1 39 . 1 1 6 6 DG H3' H 1 4.9784 0.003 . 1 . . . A 6 DG H3' . 17422 1 40 . 1 1 6 6 DG H8 H 1 7.8092 0.003 . 1 . . . A 6 DG H8 . 17422 1 41 . 1 1 7 7 L8P C1' C 13 52.9930 0.003 . 1 . . . A 7 L8P C1' . 17422 1 42 . 1 1 7 7 L8P C2' C 13 80.8600 0.003 . 1 . . . A 7 L8P C2' . 17422 1 43 . 1 1 7 7 L8P C3' C 13 66.7380 0.003 . 1 . . . A 7 L8P C3' . 17422 1 44 . 1 1 7 7 L8P C4' C 13 66.4220 0.003 . 1 . . . A 7 L8P C4' . 17422 1 45 . 1 1 7 7 L8P H1' H 1 3.2426 0.003 . 2 . . . A 7 L8P H1' . 17422 1 46 . 1 1 7 7 L8P H1'A H 1 3.8593 0.003 . 2 . . . A 7 L8P H1'A . 17422 1 47 . 1 1 7 7 L8P H2' H 1 3.7438 0.003 . 1 . . . A 7 L8P H2' . 17422 1 48 . 1 1 7 7 L8P H3' H 1 3.8540 0.003 . 2 . . . A 7 L8P H3' . 17422 1 49 . 1 1 7 7 L8P H3'A H 1 4.2057 0.003 . 2 . . . A 7 L8P H3'A . 17422 1 50 . 1 1 7 7 L8P H4' H 1 3.6223 0.003 . 2 . . . A 7 L8P H4' . 17422 1 51 . 1 1 7 7 L8P H4'A H 1 3.8577 0.003 . 2 . . . A 7 L8P H4'A . 17422 1 52 . 1 1 7 7 L8P H5 H 1 5.3955 0.003 . 1 . . . A 7 L8P H5 . 17422 1 53 . 1 1 7 7 L8P H6 H 1 7.4780 0.003 . 1 . . . A 7 L8P H6 . 17422 1 54 . 1 1 7 7 L8P HN4 H 1 7.6696 0.003 . 2 . . . A 7 L8P HN4 . 17422 1 55 . 1 1 7 7 L8P HN4A H 1 6.2833 0.003 . 2 . . . A 7 L8P HN4A . 17422 1 56 . 1 1 8 8 DT H1' H 1 5.6344 0.003 . 1 . . . A 8 DT H1' . 17422 1 57 . 1 1 8 8 DT H2' H 1 1.9396 0.003 . 2 . . . A 8 DT H2' . 17422 1 58 . 1 1 8 8 DT H2'' H 1 2.3674 0.003 . 2 . . . A 8 DT H2'' . 17422 1 59 . 1 1 8 8 DT H3 H 1 13.5857 0.003 . 1 . . . A 8 DT H3 . 17422 1 60 . 1 1 8 8 DT H6 H 1 7.3404 0.003 . 1 . . . A 8 DT H6 . 17422 1 61 . 1 1 8 8 DT H71 H 1 1.7550 0.003 . 1 . . . A 8 DT H71 . 17422 1 62 . 1 1 8 8 DT H72 H 1 1.7550 0.003 . 1 . . . A 8 DT H71 . 17422 1 63 . 1 1 8 8 DT H73 H 1 1.7550 0.003 . 1 . . . A 8 DT H71 . 17422 1 64 . 1 1 9 9 DA H1' H 1 6.1786 0.003 . 1 . . . A 9 DA H1' . 17422 1 65 . 1 1 9 9 DA H2 H 1 7.5112 0.003 . 1 . . . A 9 DA H2 . 17422 1 66 . 1 1 9 9 DA H2' H 1 2.7456 0.003 . 2 . . . A 9 DA H2' . 17422 1 67 . 1 1 9 9 DA H2'' H 1 2.8628 0.003 . 2 . . . A 9 DA H2'' . 17422 1 68 . 1 1 9 9 DA H3' H 1 5.0153 0.003 . 1 . . . A 9 DA H3' . 17422 1 69 . 1 1 9 9 DA H8 H 1 8.3354 0.003 . 1 . . . A 9 DA H8 . 17422 1 70 . 1 1 10 10 DC H1' H 1 5.5730 0.003 . 1 . . . A 10 DC H1' . 17422 1 71 . 1 1 10 10 DC H2' H 1 1.9013 0.003 . 2 . . . A 10 DC H2' . 17422 1 72 . 1 1 10 10 DC H2'' H 1 2.2964 0.003 . 2 . . . A 10 DC H2'' . 17422 1 73 . 1 1 10 10 DC H3' H 1 5.0145 0.003 . 1 . . . A 10 DC H3' . 17422 1 74 . 1 1 10 10 DC H5 H 1 5.3208 0.003 . 1 . . . A 10 DC H5 . 17422 1 75 . 1 1 10 10 DC H6 H 1 7.2576 0.003 . 1 . . . A 10 DC H6 . 17422 1 76 . 1 1 10 10 DC H41 H 1 8.1985 0.003 . 2 . . . A 10 DC H41 . 17422 1 77 . 1 1 10 10 DC H42 H 1 6.5610 0.003 . 2 . . . A 10 DC H42 . 17422 1 78 . 1 1 11 11 DG H1 H 1 13.0415 0.003 . 1 . . . A 11 DG H1 . 17422 1 79 . 1 1 11 11 DG H1' H 1 5.9326 0.003 . 1 . . . A 11 DG H1' . 17422 1 80 . 1 1 11 11 DG H2' H 1 2.5852 0.003 . 2 . . . A 11 DG H2' . 17422 1 81 . 1 1 11 11 DG H2'' H 1 2.7138 0.003 . 2 . . . A 11 DG H2'' . 17422 1 82 . 1 1 11 11 DG H3' H 1 4.9506 0.003 . 1 . . . A 11 DG H3' . 17422 1 83 . 1 1 11 11 DG H8 H 1 7.8580 0.003 . 1 . . . A 11 DG H8 . 17422 1 84 . 1 1 12 12 DC H1' H 1 6.1774 0.003 . 1 . . . A 12 DC H1' . 17422 1 85 . 1 1 12 12 DC H2' H 1 2.1735 0.003 . 2 . . . A 12 DC H2' . 17422 1 86 . 1 1 12 12 DC H5 H 1 5.4628 0.003 . 1 . . . A 12 DC H5 . 17422 1 87 . 1 1 12 12 DC H6 H 1 7.4432 0.003 . 1 . . . A 12 DC H6 . 17422 1 88 . 2 2 1 1 DG H1' H 1 5.9995 0.003 . 1 . . . A 13 DG H1' . 17422 1 89 . 2 2 1 1 DG H2' H 1 2.6179 0.003 . 2 . . . A 13 DG H2' . 17422 1 90 . 2 2 1 1 DG H2'' H 1 2.7960 0.003 . 2 . . . A 13 DG H2'' . 17422 1 91 . 2 2 1 1 DG H8 H 1 7.9652 0.003 . 1 . . . A 13 DG H8 . 17422 1 92 . 2 2 2 2 DC H1' H 1 5.7779 0.003 . 1 . . . A 14 DC H1' . 17422 1 93 . 2 2 2 2 DC H2' H 1 2.1541 0.003 . 2 . . . A 14 DC H2' . 17422 1 94 . 2 2 2 2 DC H2'' H 1 2.4709 0.003 . 2 . . . A 14 DC H2'' . 17422 1 95 . 2 2 2 2 DC H3' H 1 4.8872 0.003 . 1 . . . A 14 DC H3' . 17422 1 96 . 2 2 2 2 DC H5 H 1 5.3987 0.003 . 1 . . . A 14 DC H5 . 17422 1 97 . 2 2 2 2 DC H6 H 1 7.4288 0.003 . 1 . . . A 14 DC H6 . 17422 1 98 . 2 2 2 2 DC H41 H 1 8.4311 0.003 . 2 . . . A 14 DC H41 . 17422 1 99 . 2 2 2 2 DC H42 H 1 6.5345 0.003 . 2 . . . A 14 DC H42 . 17422 1 100 . 2 2 3 3 DG H1 H 1 12.8004 0.003 . 1 . . . A 15 DG H1 . 17422 1 101 . 2 2 3 3 DG H1' H 1 5.9630 0.003 . 1 . . . A 15 DG H1' . 17422 1 102 . 2 2 3 3 DG H2' H 1 2.6256 0.003 . 2 . . . A 15 DG H2' . 17422 1 103 . 2 2 3 3 DG H2'' H 1 2.7600 0.003 . 2 . . . A 15 DG H2'' . 17422 1 104 . 2 2 3 3 DG H3' H 1 4.9766 0.003 . 1 . . . A 15 DG H3' . 17422 1 105 . 2 2 3 3 DG H8 H 1 7.9132 0.003 . 1 . . . A 15 DG H8 . 17422 1 106 . 2 2 4 4 DT H1' H 1 5.5003 0.003 . 1 . . . A 16 DT H1' . 17422 1 107 . 2 2 4 4 DT H2' H 1 1.9877 0.003 . 2 . . . A 16 DT H2' . 17422 1 108 . 2 2 4 4 DT H2'' H 1 2.2367 0.003 . 2 . . . A 16 DT H2'' . 17422 1 109 . 2 2 4 4 DT H3 H 1 13.4945 0.003 . 1 . . . A 16 DT H3 . 17422 1 110 . 2 2 4 4 DT H3' H 1 4.9774 0.003 . 1 . . . A 16 DT H3' . 17422 1 111 . 2 2 4 4 DT H6 H 1 7.1986 0.003 . 1 . . . A 16 DT H6 . 17422 1 112 . 2 2 4 4 DT H71 H 1 1.4911 0.003 . 1 . . . A 16 DT H71 . 17422 1 113 . 2 2 4 4 DT H72 H 1 1.4911 0.003 . 1 . . . A 16 DT H71 . 17422 1 114 . 2 2 4 4 DT H73 H 1 1.4911 0.003 . 1 . . . A 16 DT H71 . 17422 1 115 . 2 2 5 5 DA H1' H 1 5.8118 0.003 . 1 . . . A 17 DA H1' . 17422 1 116 . 2 2 5 5 DA H2 H 1 7.4391 0.003 . 1 . . . A 17 DA H2 . 17422 1 117 . 2 2 5 5 DA H2' H 1 2.6895 0.003 . 2 . . . A 17 DA H2' . 17422 1 118 . 2 2 5 5 DA H2'' H 1 2.7875 0.003 . 2 . . . A 17 DA H2'' . 17422 1 119 . 2 2 5 5 DA H3' H 1 4.9901 0.003 . 1 . . . A 17 DA H3' . 17422 1 120 . 2 2 5 5 DA H8 H 1 8.1358 0.003 . 1 . . . A 17 DA H8 . 17422 1 121 . 2 2 6 6 DG H1 H 1 12.4078 0.003 . 1 . . . A 18 DG H1 . 17422 1 122 . 2 2 6 6 DG H1' H 1 5.6910 0.003 . 1 . . . A 18 DG H1' . 17422 1 123 . 2 2 6 6 DG H2' H 1 2.4544 0.003 . 2 . . . A 18 DG H2' . 17422 1 124 . 2 2 6 6 DG H2'' H 1 2.5586 0.003 . 2 . . . A 18 DG H2'' . 17422 1 125 . 2 2 6 6 DG H3' H 1 4.9431 0.003 . 1 . . . A 18 DG H3' . 17422 1 126 . 2 2 6 6 DG H8 H 1 7.6441 0.003 . 1 . . . A 18 DG H8 . 17422 1 127 . 2 2 7 7 DC H1' H 1 5.3859 0.003 . 1 . . . A 19 DC H1' . 17422 1 128 . 2 2 7 7 DC H2' H 1 2.1447 0.003 . 2 . . . A 19 DC H2' . 17422 1 129 . 2 2 7 7 DC H2'' H 1 2.3885 0.003 . 2 . . . A 19 DC H2'' . 17422 1 130 . 2 2 7 7 DC H5 H 1 5.5007 0.003 . 1 . . . A 19 DC H5 . 17422 1 131 . 2 2 7 7 DC H6 H 1 7.4283 0.003 . 1 . . . A 19 DC H6 . 17422 1 132 . 2 2 7 7 DC H41 H 1 8.1421 0.003 . 2 . . . A 19 DC H41 . 17422 1 133 . 2 2 7 7 DC H42 H 1 6.4503 0.003 . 2 . . . A 19 DC H42 . 17422 1 134 . 2 2 8 8 DA H1' H 1 6.2351 0.003 . 1 . . . A 20 DA H1' . 17422 1 135 . 2 2 8 8 DA H2 H 1 7.6430 0.003 . 1 . . . A 20 DA H2 . 17422 1 136 . 2 2 8 8 DA H2' H 1 2.6755 0.003 . 2 . . . A 20 DA H2' . 17422 1 137 . 2 2 8 8 DA H2'' H 1 2.9256 0.003 . 2 . . . A 20 DA H2'' . 17422 1 138 . 2 2 8 8 DA H3' H 1 5.0021 0.003 . 1 . . . A 20 DA H3' . 17422 1 139 . 2 2 8 8 DA H8 H 1 8.2815 0.003 . 1 . . . A 20 DA H8 . 17422 1 140 . 2 2 9 9 DT H1' H 1 5.7158 0.003 . 1 . . . A 21 DT H1' . 17422 1 141 . 2 2 9 9 DT H2' H 1 1.9677 0.003 . 2 . . . A 21 DT H2' . 17422 1 142 . 2 2 9 9 DT H2'' H 1 2.3585 0.003 . 2 . . . A 21 DT H2'' . 17422 1 143 . 2 2 9 9 DT H3 H 1 13.4844 0.003 . 1 . . . A 21 DT H3 . 17422 1 144 . 2 2 9 9 DT H3' H 1 5.0015 0.003 . 1 . . . A 21 DT H3' . 17422 1 145 . 2 2 9 9 DT H6 H 1 7.0910 0.003 . 1 . . . A 21 DT H6 . 17422 1 146 . 2 2 9 9 DT H71 H 1 1.4374 0.003 . 1 . . . A 21 DT H71 . 17422 1 147 . 2 2 9 9 DT H72 H 1 1.4374 0.003 . 1 . . . A 21 DT H71 . 17422 1 148 . 2 2 9 9 DT H73 H 1 1.4374 0.003 . 1 . . . A 21 DT H71 . 17422 1 149 . 2 2 10 10 DG H1 H 1 12.6200 0.003 . 1 . . . A 22 DG H1 . 17422 1 150 . 2 2 10 10 DG H1' H 1 5.8194 0.003 . 1 . . . A 22 DG H1' . 17422 1 151 . 2 2 10 10 DG H2' H 1 2.5910 0.003 . 2 . . . A 22 DG H2' . 17422 1 152 . 2 2 10 10 DG H2'' H 1 2.6526 0.003 . 2 . . . A 22 DG H2'' . 17422 1 153 . 2 2 10 10 DG H3' H 1 4.9570 0.003 . 1 . . . A 22 DG H3' . 17422 1 154 . 2 2 10 10 DG H8 H 1 7.8394 0.003 . 1 . . . A 22 DG H8 . 17422 1 155 . 2 2 11 11 DC H1' H 1 5.7753 0.003 . 1 . . . A 23 DC H1' . 17422 1 156 . 2 2 11 11 DC H2' H 1 1.9022 0.003 . 2 . . . A 23 DC H2' . 17422 1 157 . 2 2 11 11 DC H2'' H 1 2.3373 0.003 . 2 . . . A 23 DC H2'' . 17422 1 158 . 2 2 11 11 DC H5 H 1 5.3946 0.003 . 1 . . . A 23 DC H5 . 17422 1 159 . 2 2 11 11 DC H6 H 1 7.3312 0.003 . 1 . . . A 23 DC H6 . 17422 1 160 . 2 2 11 11 DC H41 H 1 8.3961 0.003 . 2 . . . A 23 DC H41 . 17422 1 161 . 2 2 11 11 DC H42 H 1 6.5288 0.003 . 2 . . . A 23 DC H42 . 17422 1 162 . 2 2 12 12 DG H1' H 1 6.1526 0.003 . 1 . . . A 24 DG H1' . 17422 1 163 . 2 2 12 12 DG H2' H 1 2.6054 0.003 . 2 . . . A 24 DG H2' . 17422 1 164 . 2 2 12 12 DG H2'' H 1 2.3660 0.003 . 2 . . . A 24 DG H2'' . 17422 1 165 . 2 2 12 12 DG H3' H 1 4.6695 0.003 . 1 . . . A 24 DG H3' . 17422 1 166 . 2 2 12 12 DG H8 H 1 7.9324 0.003 . 1 . . . A 24 DG H8 . 17422 1 stop_ save_