data_15376 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15376 _Entry.Title ; SOLUTION STRUCTURE OF A DNA DUPLEX CONTAINING THE UNIVERSAL BASE 5-NITROINDOLE-3-CARBOXAMIDE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-12 _Entry.Accession_date 2007-07-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.94 _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 Jose Gallego J. . . 15376 2 David Loakes D. . . 15376 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Molecular Structure and Simulation Laboratory, CIPF' . 15376 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA universal base nitroindole intercalation dynamics' 'DNA universal base nitroindole intercalation dynamics' 15376 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15376 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 170 15376 '31P chemical shifts' 15 15376 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 . . 2010-07-15 2007-07-12 update BMRB 'update DNA residue label to two-letter code' 15376 1 . . 2007-09-04 2007-07-12 original author 'original release' 15376 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2O4Y . 15376 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15376 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17438041 _Citation.Full_citation . _Citation.Title 'Solution structure and dynamics of DNA duplexes containing the universal base analogues 5-nitroindole and 5-nitroindole-3-carboxamide' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'NUCLEIC ACIDS RES.' _Citation.Journal_name_full . _Citation.Journal_volume 35 _Citation.Journal_issue 9 _Citation.Journal_ASTM NARHAD _Citation.Journal_ISSN 1362-4962 _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 2904 _Citation.Page_last 2912 _Citation.Year 2007 _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 Jose Gallego J. . . 15376 1 2 David Loakes D. . . 15376 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DNA 15376 1 intercalation 15376 1 'millisecond dynamics' 15376 1 stacking 15376 1 'universal base' 15376 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15376 _Assembly.ID 1 _Assembly.Name 'modified DNA duplex' _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 'modified DNA monomer' 1 $5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ A . yes native no no . . 'THE STRUCTURE OF ONE SYMMETRICAL HALF OF THE SELF-COMPLEMENTARY (5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3')2 DUPLEX IS PROVIDED.' 15376 1 2 'modified DNA monomer' 1 $5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ B . yes native no no . . 'THE STRUCTURE OF ONE SYMMETRICAL HALF OF THE SELF-COMPLEMENTARY (5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3')2 DUPLEX IS PROVIDED.' 15376 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ _Entity.Sf_category entity _Entity.Sf_framecode 5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ _Entity.Entry_ID 15376 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_(1)_ _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 GTACXACGCGTTGTAC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'THE STRUCTURE OF ONE SYMMETRICAL HALF OF THE SELF-COMPLEMENTARY (5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3')2 DUPLEX IS PROVIDED' _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 16 _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 . DG . 15376 1 2 . DT . 15376 1 3 . DA . 15376 1 4 . DC . 15376 1 5 . NCX . 15376 1 6 . DA . 15376 1 7 . DC . 15376 1 8 . DG . 15376 1 9 . DC . 15376 1 10 . DG . 15376 1 11 . DT . 15376 1 12 . DT . 15376 1 13 . DG . 15376 1 14 . DT . 15376 1 15 . DA . 15376 1 16 . DC . 15376 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 . DG 1 1 15376 1 . DT 2 2 15376 1 . DA 3 3 15376 1 . DC 4 4 15376 1 . NCX 5 5 15376 1 . DA 6 6 15376 1 . DC 7 7 15376 1 . DG 8 8 15376 1 . DC 9 9 15376 1 . DG 10 10 15376 1 . DT 11 11 15376 1 . DT 12 12 15376 1 . DG 13 13 15376 1 . DT 14 14 15376 1 . DA 15 15 15376 1 . DC 16 16 15376 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15376 _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 $5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15376 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 15376 _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 $5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15376 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NCX _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NCX _Chem_comp.Entry_ID 15376 _Chem_comp.ID NCX _Chem_comp.Provenance . _Chem_comp.Name 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-NITRO-1H-INDOLE-3-CARBOXAMIDE _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code NCX _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 'C14 H16 N3 O9 P' _Chem_comp.Formula_weight 401.265 _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 Thu Jun 21 23:27:51 2007 ; _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 c1cc2c(cc1[N+](=O)[O-])c(cn2C3CC(C(O3)COP(=O)(O)O)O)C(=O)N SMILES OpenEye/OEToolkits 1.4.2 15376 NCX c1cc2c(cc1[N+](=O)[O-])c(cn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C(=O)N SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15376 NCX 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,5R)-5-(3-aminocarbonyl-5-nitro-indol-1-yl)-3-hydroxy-oxolan-2-yl]methoxyphosphonic acid' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15376 NCX 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 . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX C1' . C1' . . C . R . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX C2 . C2 . . C . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX C2' . C2' . . C . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX C3 . C3 . . C . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX C3' . C3' . . C . S . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX C4 . C4 . . C . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX C4' . C4' . . C . R . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX C5 . C5 . . C . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX C5' . C5' . . C . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX C6 . C6 . . C . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX C7 . C7 . . C . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX C8 . C8 . . C . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX CO7 . CO7 . . C . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX H1' . H1' . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX H2 . H2 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX H2' . H2' . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX H2'' . H2'' . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX H3 . H3 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX H3' . H3' . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX H4' . H4' . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX H5' . H5' . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX H5'' . H5'' . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX H6 . H6 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX H8 . H8 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX HH71 . HH71 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX HH72 . HH72 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX HO3' . HO3' . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX HOP2 . HOP2 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX HOP3 . HOP3 . . H . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX N1 . N1 . . N . N . 1 . . . . . . . . . . . . . . . . . . . . . 15376 NCX N9 . N9 . . N . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX NH7 . NH7 . . N . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX O11 . O11 . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX O12 . O12 . . O . N . -1 . . . . . . . . . . . . . . . . . . . . . 15376 NCX O3' . O3' . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX O4' . O4' . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX O5' . O5' . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX O7 . O7 . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX OP1 . OP1 . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX OP2 . OP2 . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX OP3 . OP3 . . O . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX P . P . . P . N . 0 . . . . . . . . . . . . . . . . . . . . . 15376 NCX 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 OP3 . . . . 15376 NCX 2 . DOUB P OP1 . . . . 15376 NCX 3 . SING P O5' . . . . 15376 NCX 4 . SING P OP2 . . . . 15376 NCX 5 . SING OP2 HOP2 . . . . 15376 NCX 6 . SING OP3 HOP3 . . . . 15376 NCX 7 . SING O5' C5' . . . . 15376 NCX 8 . SING C5' C4' . . . . 15376 NCX 9 . SING C5' H5' . . . . 15376 NCX 10 . SING C5' H5'' . . . . 15376 NCX 11 . SING C4' O4' . . . . 15376 NCX 12 . SING C4' C3' . . . . 15376 NCX 13 . SING C4' H4' . . . . 15376 NCX 14 . SING O4' C1' . . . . 15376 NCX 15 . SING C1' N9 . . . . 15376 NCX 16 . SING C1' C2' . . . . 15376 NCX 17 . SING C1' H1' . . . . 15376 NCX 18 . SING N9 C4 . . . . 15376 NCX 19 . SING N9 C8 . . . . 15376 NCX 20 . DOUB C8 C7 . . . . 15376 NCX 21 . SING C8 H8 . . . . 15376 NCX 22 . SING C7 C5 . . . . 15376 NCX 23 . SING C7 CO7 . . . . 15376 NCX 24 . SING CO7 NH7 . . . . 15376 NCX 25 . DOUB CO7 O7 . . . . 15376 NCX 26 . SING NH7 HH71 . . . . 15376 NCX 27 . SING NH7 HH72 . . . . 15376 NCX 28 . DOUB C5 C6 . . . . 15376 NCX 29 . SING C5 C4 . . . . 15376 NCX 30 . DOUB C4 C3 . . . . 15376 NCX 31 . SING C3 C2 . . . . 15376 NCX 32 . SING C3 H3 . . . . 15376 NCX 33 . DOUB C2 C1 . . . . 15376 NCX 34 . SING C2 H2 . . . . 15376 NCX 35 . SING C1 N1 . . . . 15376 NCX 36 . SING C1 C6 . . . . 15376 NCX 37 . SING N1 O12 . . . . 15376 NCX 38 . DOUB N1 O11 . . . . 15376 NCX 39 . SING C6 H6 . . . . 15376 NCX 40 . SING C3' C2' . . . . 15376 NCX 41 . SING C3' O3' . . . . 15376 NCX 42 . SING C3' H3' . . . . 15376 NCX 43 . SING C2' H2' . . . . 15376 NCX 44 . SING C2' H2'' . . . . 15376 NCX 45 . SING O3' HO3' . . . . 15376 NCX stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15376 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.9 mM DNA; 20 mM phosphate buffer pH 6.9, 100 mM NaCl, 0.2 mM EDTA' _Sample.Aggregate_sample_number . _Sample.Solvent_system 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(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3' 'natural abundance' . . 1 $5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ . . 1.9 . . mM . . . . 15376 1 2 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 15376 1 3 NaCL 'natural abundance' . . . . . . 100 . . mM . . . . 15376 1 4 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 15376 1 5 D2O . . . . . . . 100 . . % . . . . 15376 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15376 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.9 mM DNA; 20 mM phosphate buffer pH 6.9, 100 mM NaCl, 0.2 mM EDTA' _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(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3' 'natural abundance' . . 1 $5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ . . 1.9 . . mM . . . . 15376 2 2 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 15376 2 3 NaCL 'natural abundance' . . . . . . 100 . . mM . . . . 15376 2 4 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 15376 2 5 H2O . . . . . . . 90 . . % . . . . 15376 2 6 D2O . . . . . . . 10 . . % . . . . 15376 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 15376 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 120 . mM 15376 1 pH 6.9 . pH 15376 1 pressure 1 . atm 15376 1 temperature 311 . K 15376 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15376 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'DIFFERENT TEMPERATURE' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 120 . mM 15376 2 pH 6.9 . pH 15376 2 pressure 1 . atm 15376 2 temperature 287 . K 15376 2 stop_ save_ ############################ # Computer software used # ############################ save_topspin _Software.Sf_category software _Software.Sf_framecode topspin _Software.Entry_ID 15376 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker biospin corporation' . . 15376 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15376 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15376 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2004 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'F. Delaglio, S. Grzesiek, G. Zhu, G.W. Vuister, J. Pfeifer and A. Bax' . . 15376 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15376 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 15376 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T.D. Goddard and D.G. Kneller' . . 15376 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15376 3 stop_ save_ save_amber _Software.Sf_category software _Software.Sf_framecode amber _Software.Entry_ID 15376 _Software.ID 4 _Software.Name AMBER _Software.Version 8.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'D.A. Case et al.' . . 15376 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15376 4 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 15376 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_600 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 600 _NMR_spectrometer_list.Entry_ID 15376 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AVANCE . 600 . . . 15376 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 15376 _Experiment_list.ID 1 _Experiment_list.Details 'conformers 1 and 2 were selected based on lowest total energy and restraint energy and represent two different stacking configurations of the nitroindole base' 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 . . . . . . . . . . . . . . . . 15376 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15376 1 3 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15376 1 4 '2D 1H-31P HETCOR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15376 1 5 '2D ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15376 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15376 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 15376 _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 external direct 1.000000000 . . . . . . . . . 15376 1 P 31 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.404808636 . . . . . . . . . 15376 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 15376 _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' . . . 15376 1 2 '2D DQF-COSY' . . . 15376 1 3 '2D TOCSY' . . . 15376 1 4 '2D 1H-31P HETCOR' . . . 15376 1 6 '2D 1H-1H NOESY' . . . 15376 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 DG H1 H 1 12.86 . . 1 . . . . 1 G H1 . 15376 1 2 . 1 1 1 1 DG H1' H 1 6.02 . . 1 . . . . 1 G H1' . 15376 1 3 . 1 1 1 1 DG H2' H 1 2.66 . . 1 . . . . 1 G H2' . 15376 1 4 . 1 1 1 1 DG H2'' H 1 2.78 . . 1 . . . . 1 G H2'' . 15376 1 5 . 1 1 1 1 DG H3' H 1 4.85 . . 1 . . . . 1 G H3' . 15376 1 6 . 1 1 1 1 DG H4' H 1 4.25 . . 1 . . . . 1 G H4' . 15376 1 7 . 1 1 1 1 DG H5' H 1 3.80 . . 2 . . . . 1 G H5' . 15376 1 8 . 1 1 1 1 DG H5'' H 1 4.15 . . 2 . . . . 1 G H5'' . 15376 1 9 . 1 1 1 1 DG H8 H 1 7.96 . . 1 . . . . 1 G H8 . 15376 1 10 . 1 1 2 2 DT H1' H 1 5.83 . . 1 . . . . 2 T H1' . 15376 1 11 . 1 1 2 2 DT H2' H 1 2.18 . . 1 . . . . 2 T H2' . 15376 1 12 . 1 1 2 2 DT H2'' H 1 2.48 . . 1 . . . . 2 T H2'' . 15376 1 13 . 1 1 2 2 DT H3 H 1 13.75 . . 1 . . . . 2 T H3 . 15376 1 14 . 1 1 2 2 DT H3' H 1 4.93 . . 1 . . . . 2 T H3' . 15376 1 15 . 1 1 2 2 DT H4' H 1 4.25 . . 1 . . . . 2 T H4' . 15376 1 16 . 1 1 2 2 DT H5' H 1 4.13 . . 2 . . . . 2 T H5' . 15376 1 17 . 1 1 2 2 DT H5'' H 1 4.13 . . 2 . . . . 2 T H5'' . 15376 1 18 . 1 1 2 2 DT H6 H 1 7.42 . . 1 . . . . 2 T H6 . 15376 1 19 . 1 1 2 2 DT H71 H 1 1.48 . . 1 . . . . 2 T H7 . 15376 1 20 . 1 1 2 2 DT H72 H 1 1.48 . . 1 . . . . 2 T H7 . 15376 1 21 . 1 1 2 2 DT H73 H 1 1.48 . . 1 . . . . 2 T H7 . 15376 1 22 . 1 1 2 2 DT P P 31 -4.25 . . 1 . . . . 2 T P . 15376 1 23 . 1 1 3 3 DA H1' H 1 6.21 . . 1 . . . . 3 A H1' . 15376 1 24 . 1 1 3 3 DA H2 H 1 7.60 . . 1 . . . . 3 A H2 . 15376 1 25 . 1 1 3 3 DA H2' H 1 2.73 . . 1 . . . . 3 A H2' . 15376 1 26 . 1 1 3 3 DA H2'' H 1 2.87 . . 1 . . . . 3 A H2'' . 15376 1 27 . 1 1 3 3 DA H3' H 1 5.06 . . 1 . . . . 3 A H3' . 15376 1 28 . 1 1 3 3 DA H4' H 1 4.43 . . 1 . . . . 3 A H4' . 15376 1 29 . 1 1 3 3 DA H5' H 1 4.13 . . 2 . . . . 3 A H5' . 15376 1 30 . 1 1 3 3 DA H5'' H 1 4.21 . . 2 . . . . 3 A H5'' . 15376 1 31 . 1 1 3 3 DA H8 H 1 8.30 . . 1 . . . . 3 A H8 . 15376 1 32 . 1 1 3 3 DA H61 H 1 6.38 . . 1 . . . . 3 A H61 . 15376 1 33 . 1 1 3 3 DA H62 H 1 7.97 . . 1 . . . . 3 A H62 . 15376 1 34 . 1 1 3 3 DA P P 31 -4.07 . . 1 . . . . 3 A P . 15376 1 35 . 1 1 4 4 DC H1' H 1 5.75 . . 1 . . . . 4 C H1' . 15376 1 36 . 1 1 4 4 DC H2' H 1 1.83 . . 1 . . . . 4 C H2' . 15376 1 37 . 1 1 4 4 DC H2'' H 1 2.12 . . 1 . . . . 4 C H2'' . 15376 1 38 . 1 1 4 4 DC H3' H 1 4.75 . . 1 . . . . 4 C H3' . 15376 1 39 . 1 1 4 4 DC H4' H 1 4.15 . . 1 . . . . 4 C H4' . 15376 1 40 . 1 1 4 4 DC H5 H 1 5.40 . . 1 . . . . 4 C H5 . 15376 1 41 . 1 1 4 4 DC H5' H 1 4.17 . . 2 . . . . 4 C H5' . 15376 1 42 . 1 1 4 4 DC H5'' H 1 4.29 . . 2 . . . . 4 C H5'' . 15376 1 43 . 1 1 4 4 DC H6 H 1 7.27 . . 1 . . . . 4 C H6 . 15376 1 44 . 1 1 4 4 DC H41 H 1 6.86 . . 1 . . . . 4 C H41 . 15376 1 45 . 1 1 4 4 DC H42 H 1 8.19 . . 1 . . . . 4 C H42 . 15376 1 46 . 1 1 4 4 DC P P 31 -4.07 . . 1 . . . . 4 C P . 15376 1 47 . 1 1 5 5 NCX H1' H 1 5.75 . . 1 . . . . 5 T H1' . 15376 1 48 . 1 1 5 5 NCX H2' H 1 2.35 . . 1 . . . . 5 T H2' . 15376 1 49 . 1 1 5 5 NCX H2'' H 1 2.60 . . 1 . . . . 5 T H2'' . 15376 1 50 . 1 1 5 5 NCX H3 H 1 6.87 . . 1 . . . . 5 T H3 . 15376 1 51 . 1 1 5 5 NCX H2 H 1 7.40 . . 1 . . . . 5 T H2 . 15376 1 52 . 1 1 5 5 NCX H8 H 1 7.96 . . 1 . . . . 5 T H8 . 15376 1 53 . 1 1 5 5 NCX H3' H 1 4.93 . . 1 . . . . 5 T H3' . 15376 1 54 . 1 1 5 5 NCX H4' H 1 4.27 . . 1 . . . . 5 T H4' . 15376 1 55 . 1 1 5 5 NCX H5' H 1 3.95 . . 2 . . . . 5 T H5' . 15376 1 56 . 1 1 5 5 NCX H5'' H 1 4.09 . . 2 . . . . 5 T H5'' . 15376 1 57 . 1 1 5 5 NCX H6 H 1 7.92 . . 1 . . . . 5 T H6 . 15376 1 58 . 1 1 5 5 NCX HH71 H 1 6.64 . . 1 . . . . 5 T H71 . 15376 1 59 . 1 1 5 5 NCX HH72 H 1 7.44 . . 1 . . . . 5 T H72 . 15376 1 60 . 1 1 5 5 NCX P P 31 -4.19 . . 1 . . . . 5 T P . 15376 1 61 . 1 1 6 6 DA H1' H 1 5.99 . . 1 . . . . 6 A H1' . 15376 1 62 . 1 1 6 6 DA H2 H 1 7.44 . . 1 . . . . 6 A H2 . 15376 1 63 . 1 1 6 6 DA H2' H 1 2.70 . . 1 . . . . 6 A H2' . 15376 1 64 . 1 1 6 6 DA H2'' H 1 2.72 . . 1 . . . . 6 A H2'' . 15376 1 65 . 1 1 6 6 DA H3' H 1 5.01 . . 1 . . . . 6 A H3' . 15376 1 66 . 1 1 6 6 DA H4' H 1 4.40 . . 1 . . . . 6 A H4' . 15376 1 67 . 1 1 6 6 DA H5' H 1 4.15 . . 2 . . . . 6 A H5' . 15376 1 68 . 1 1 6 6 DA H5'' H 1 4.15 . . 2 . . . . 6 A H5'' . 15376 1 69 . 1 1 6 6 DA H8 H 1 8.13 . . 1 . . . . 6 A H8 . 15376 1 70 . 1 1 6 6 DA P P 31 -4.10 . . 1 . . . . 6 A P . 15376 1 71 . 1 1 7 7 DC H1' H 1 5.47 . . 1 . . . . 7 C H1' . 15376 1 72 . 1 1 7 7 DC H2' H 1 1.88 . . 1 . . . . 7 C H2' . 15376 1 73 . 1 1 7 7 DC H2'' H 1 2.27 . . 1 . . . . 7 C H2'' . 15376 1 74 . 1 1 7 7 DC H3' H 1 4.74 . . 1 . . . . 7 C H3' . 15376 1 75 . 1 1 7 7 DC H4' H 1 4.15 . . 1 . . . . 7 C H4' . 15376 1 76 . 1 1 7 7 DC H5 H 1 5.13 . . 1 . . . . 7 C H5 . 15376 1 77 . 1 1 7 7 DC H5' H 1 4.11 . . 2 . . . . 7 C H5' . 15376 1 78 . 1 1 7 7 DC H5'' H 1 4.20 . . 2 . . . . 7 C H5'' . 15376 1 79 . 1 1 7 7 DC H6 H 1 7.17 . . 1 . . . . 7 C H6 . 15376 1 80 . 1 1 7 7 DC H41 H 1 6.40 . . 1 . . . . 7 C H41 . 15376 1 81 . 1 1 7 7 DC H42 H 1 8.01 . . 1 . . . . 7 C H42 . 15376 1 82 . 1 1 7 7 DC P P 31 -4.25 . . 1 . . . . 7 C P . 15376 1 83 . 1 1 8 8 DG H1 H 1 12.95 . . 1 . . . . 8 G H1 . 15376 1 84 . 1 1 8 8 DG H1' H 1 5.88 . . 1 . . . . 8 G H1' . 15376 1 85 . 1 1 8 8 DG H2' H 1 2.60 . . 1 . . . . 8 G H2' . 15376 1 86 . 1 1 8 8 DG H2'' H 1 2.71 . . 1 . . . . 8 G H2'' . 15376 1 87 . 1 1 8 8 DG H3' H 1 4.97 . . 1 . . . . 8 G H3' . 15376 1 88 . 1 1 8 8 DG H4' H 1 4.35 . . 1 . . . . 8 G H4' . 15376 1 89 . 1 1 8 8 DG H5' H 1 4.01 . . 2 . . . . 8 G H5' . 15376 1 90 . 1 1 8 8 DG H5'' H 1 4.11 . . 2 . . . . 8 G H5'' . 15376 1 91 . 1 1 8 8 DG H8 H 1 7.82 . . 1 . . . . 8 G H8 . 15376 1 92 . 1 1 8 8 DG P P 31 -3.90 . . 1 . . . . 8 G P . 15376 1 93 . 1 1 9 9 DC H1' H 1 5.69 . . 1 . . . . 9 C H1' . 15376 1 94 . 1 1 9 9 DC H2' H 1 1.87 . . 1 . . . . 9 C H2' . 15376 1 95 . 1 1 9 9 DC H2'' H 1 2.29 . . 1 . . . . 9 C H2'' . 15376 1 96 . 1 1 9 9 DC H3' H 1 4.82 . . 1 . . . . 9 C H3' . 15376 1 97 . 1 1 9 9 DC H4' H 1 4.14 . . 1 . . . . 9 C H4' . 15376 1 98 . 1 1 9 9 DC H5 H 1 5.28 . . 1 . . . . 9 C H5 . 15376 1 99 . 1 1 9 9 DC H5' H 1 4.12 . . 2 . . . . 9 C H5' . 15376 1 100 . 1 1 9 9 DC H5'' H 1 4.20 . . 2 . . . . 9 C H5'' . 15376 1 101 . 1 1 9 9 DC H6 H 1 7.22 . . 1 . . . . 9 C H6 . 15376 1 102 . 1 1 9 9 DC H41 H 1 6.40 . . 1 . . . . 9 C H41 . 15376 1 103 . 1 1 9 9 DC H42 H 1 8.27 . . 1 . . . . 9 C H42 . 15376 1 104 . 1 1 9 9 DC P P 31 -4.24 . . 1 . . . . 9 C P . 15376 1 105 . 1 1 10 10 DG H1 H 1 12.69 . . 1 . . . . 10 G H1 . 15376 1 106 . 1 1 10 10 DG H1' H 1 5.93 . . 1 . . . . 10 G H1' . 15376 1 107 . 1 1 10 10 DG H2' H 1 2.64 . . 1 . . . . 10 G H2' . 15376 1 108 . 1 1 10 10 DG H2'' H 1 2.64 . . 1 . . . . 10 G H2'' . 15376 1 109 . 1 1 10 10 DG H3' H 1 5.00 . . 1 . . . . 10 G H3' . 15376 1 110 . 1 1 10 10 DG H4' H 1 4.36 . . 1 . . . . 10 G H4' . 15376 1 111 . 1 1 10 10 DG H5' H 1 4.03 . . 2 . . . . 10 G H5' . 15376 1 112 . 1 1 10 10 DG H5'' H 1 4.13 . . 2 . . . . 10 G H5'' . 15376 1 113 . 1 1 10 10 DG H8 H 1 7.87 . . 1 . . . . 10 G H8 . 15376 1 114 . 1 1 10 10 DG P P 31 -4.09 . . 1 . . . . 10 G P . 15376 1 115 . 1 1 11 11 DT H1' H 1 6.20 . . 1 . . . . 11 T H1' . 15376 1 116 . 1 1 11 11 DT H2' H 1 2.30 . . 1 . . . . 11 T H2' . 15376 1 117 . 1 1 11 11 DT H2'' H 1 2.49 . . 1 . . . . 11 T H2'' . 15376 1 118 . 1 1 11 11 DT H3' H 1 4.92 . . 1 . . . . 11 T H3' . 15376 1 119 . 1 1 11 11 DT H4' H 1 4.22 . . 1 . . . . 11 T H4' . 15376 1 120 . 1 1 11 11 DT H5' H 1 4.16 . . 2 . . . . 11 T H5' . 15376 1 121 . 1 1 11 11 DT H5'' H 1 4.26 . . 2 . . . . 11 T H5'' . 15376 1 122 . 1 1 11 11 DT H6 H 1 7.38 . . 1 . . . . 11 T H6 . 15376 1 123 . 1 1 11 11 DT H71 H 1 1.70 . . 1 . . . . 11 T H7 . 15376 1 124 . 1 1 11 11 DT H72 H 1 1.70 . . 1 . . . . 11 T H7 . 15376 1 125 . 1 1 11 11 DT H73 H 1 1.70 . . 1 . . . . 11 T H7 . 15376 1 126 . 1 1 11 11 DT P P 31 -3.91 . . 1 . . . . 11 T P . 15376 1 127 . 1 1 12 12 DT H1' H 1 5.88 . . 1 . . . . 12 T H1' . 15376 1 128 . 1 1 12 12 DT H2' H 1 2.18 . . 1 . . . . 12 T H2' . 15376 1 129 . 1 1 12 12 DT H2'' H 1 2.48 . . 1 . . . . 12 T H2'' . 15376 1 130 . 1 1 12 12 DT H3' H 1 4.79 . . 1 . . . . 12 T H3' . 15376 1 131 . 1 1 12 12 DT H4' H 1 4.26 . . 1 . . . . 12 T H4' . 15376 1 132 . 1 1 12 12 DT H5' H 1 4.08 . . 2 . . . . 12 T H5' . 15376 1 133 . 1 1 12 12 DT H5'' H 1 4.08 . . 2 . . . . 12 T H5'' . 15376 1 134 . 1 1 12 12 DT H6 H 1 7.24 . . 1 . . . . 12 T H6 . 15376 1 135 . 1 1 12 12 DT H71 H 1 1.57 . . 1 . . . . 12 T H7 . 15376 1 136 . 1 1 12 12 DT H72 H 1 1.57 . . 1 . . . . 12 T H7 . 15376 1 137 . 1 1 12 12 DT H73 H 1 1.57 . . 1 . . . . 12 T H7 . 15376 1 138 . 1 1 12 12 DT P P 31 -4.02 . . 1 . . . . 12 T P . 15376 1 139 . 1 1 13 13 DG H1 H 1 12.51 . . 1 . . . . 13 G H1 . 15376 1 140 . 1 1 13 13 DG H1' H 1 5.87 . . 1 . . . . 13 G H1' . 15376 1 141 . 1 1 13 13 DG H2' H 1 2.71 . . 1 . . . . 13 G H2' . 15376 1 142 . 1 1 13 13 DG H2'' H 1 2.76 . . 1 . . . . 13 G H2'' . 15376 1 143 . 1 1 13 13 DG H3' H 1 4.94 . . 1 . . . . 13 G H3' . 15376 1 144 . 1 1 13 13 DG H4' H 1 4.35 . . 1 . . . . 13 G H4' . 15376 1 145 . 1 1 13 13 DG H5' H 1 4.04 . . 2 . . . . 13 G H5' . 15376 1 146 . 1 1 13 13 DG H5'' H 1 4.09 . . 2 . . . . 13 G H5'' . 15376 1 147 . 1 1 13 13 DG H8 H 1 7.99 . . 1 . . . . 13 G H8 . 15376 1 148 . 1 1 13 13 DG P P 31 -4.25 . . 1 . . . . 13 G P . 15376 1 149 . 1 1 14 14 DT H1' H 1 5.73 . . 1 . . . . 14 T H1' . 15376 1 150 . 1 1 14 14 DT H2' H 1 2.06 . . 1 . . . . 14 T H2' . 15376 1 151 . 1 1 14 14 DT H2'' H 1 2.41 . . 1 . . . . 14 T H2'' . 15376 1 152 . 1 1 14 14 DT H3 H 1 13.50 . . 1 . . . . 14 T H3 . 15376 1 153 . 1 1 14 14 DT H3' H 1 4.86 . . 1 . . . . 14 T H3' . 15376 1 154 . 1 1 14 14 DT H4' H 1 4.17 . . 1 . . . . 14 T H4' . 15376 1 155 . 1 1 14 14 DT H5' H 1 4.14 . . 2 . . . . 14 T H5' . 15376 1 156 . 1 1 14 14 DT H5'' H 1 4.14 . . 2 . . . . 14 T H5'' . 15376 1 157 . 1 1 14 14 DT H6 H 1 7.26 . . 1 . . . . 14 T H6 . 15376 1 158 . 1 1 14 14 DT H71 H 1 1.48 . . 1 . . . . 14 T H7 . 15376 1 159 . 1 1 14 14 DT H72 H 1 1.48 . . 1 . . . . 14 T H7 . 15376 1 160 . 1 1 14 14 DT H73 H 1 1.48 . . 1 . . . . 14 T H7 . 15376 1 161 . 1 1 14 14 DT P P 31 -4.39 . . 1 . . . . 14 T P . 15376 1 162 . 1 1 15 15 DA H1' H 1 6.30 . . 1 . . . . 15 A H1' . 15376 1 163 . 1 1 15 15 DA H2 H 1 7.71 . . 1 . . . . 15 A H2 . 15376 1 164 . 1 1 15 15 DA H2' H 1 2.72 . . 1 . . . . 15 A H2' . 15376 1 165 . 1 1 15 15 DA H2'' H 1 2.88 . . 1 . . . . 15 A H2'' . 15376 1 166 . 1 1 15 15 DA H3' H 1 5.03 . . 1 . . . . 15 A H3' . 15376 1 167 . 1 1 15 15 DA H4' H 1 4.40 . . 1 . . . . 15 A H4' . 15376 1 168 . 1 1 15 15 DA H5' H 1 4.12 . . 2 . . . . 15 A H5' . 15376 1 169 . 1 1 15 15 DA H5'' H 1 4.17 . . 2 . . . . 15 A H5'' . 15376 1 170 . 1 1 15 15 DA H8 H 1 8.29 . . 1 . . . . 15 A H8 . 15376 1 171 . 1 1 15 15 DA H61 H 1 6.42 . . 1 . . . . 15 A H61 . 15376 1 172 . 1 1 15 15 DA H62 H 1 8.04 . . 1 . . . . 15 A H62 . 15376 1 173 . 1 1 15 15 DA P P 31 -4.11 . . 1 . . . . 15 A P . 15376 1 174 . 1 1 16 16 DC H1' H 1 6.12 . . 1 . . . . 16 C H1' . 15376 1 175 . 1 1 16 16 DC H2' H 1 2.12 . . 1 . . . . 16 C H2' . 15376 1 176 . 1 1 16 16 DC H2'' H 1 2.18 . . 1 . . . . 16 C H2'' . 15376 1 177 . 1 1 16 16 DC H3' H 1 4.49 . . 1 . . . . 16 C H3' . 15376 1 178 . 1 1 16 16 DC H4' H 1 4.05 . . 1 . . . . 16 C H4' . 15376 1 179 . 1 1 16 16 DC H5 H 1 5.50 . . 1 . . . . 16 C H5 . 15376 1 180 . 1 1 16 16 DC H5' H 1 4.09 . . 1 . . . . 16 C H5' . 15376 1 181 . 1 1 16 16 DC H5'' H 1 4.27 . . 1 . . . . 16 C H5'' . 15376 1 182 . 1 1 16 16 DC H6 H 1 7.43 . . 1 . . . . 16 C H6 . 15376 1 183 . 1 1 16 16 DC H41 H 1 6.91 . . 1 . . . . 16 C H41 . 15376 1 184 . 1 1 16 16 DC H42 H 1 8.20 . . 1 . . . . 16 C H42 . 15376 1 185 . 1 1 16 16 DC P P 31 -4.02 . . 1 . . . . 16 C P . 15376 1 stop_ save_