data_4536 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4536 _Entry.Title ; Structural basis for uracil DNA glycosylase interaction with uracil: NMR study ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-11-25 _Entry.Accession_date 1999-12-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 M. Ghosh . . . 4536 2 V. Kumar1 . . . 4536 3 U. Varshney . . . 4536 4 K. Chary . V.R. . 4536 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4536 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 183 4536 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 . . 2000-09-01 . original author 'original release' 4536 1 . . 2010-07-14 . update BMRB 'update DNA residue label to two-letter code' 4536 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1DGO 'BMRB Entry Tracking System' 4536 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4536 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 10756190 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structural basis for uracil DNA glycosylase interaction with uracil: NMR study' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 28 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1906 _Citation.Page_last 1912 _Citation.Year 2000 _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 M. Ghosh . . . 4536 1 2 V. Kumar1 . . . 4536 1 3 U. Varshney . . . 4536 1 4 K. Chary . V.R. . 4536 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'double helix' 4536 1 'hairpin dna' 4536 1 'hairpin loop' 4536 1 'udg-uracil interaction' 4536 1 uracil 4536 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_hairpin_system _Assembly.Sf_category assembly _Assembly.Sf_framecode hairpin_system _Assembly.Entry_ID 4536 _Assembly.ID 1 _Assembly.Name 5'-D(*AP*GP*GP*AP*TP*CP*CP*TP*UP*TP*TP*GP*GP*AP*TP*CP*CP*T)-3' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4536 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DNA hairpin' 1 $hairpin . . . native . . . . . 4536 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1DGO . . . . . . 4536 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 5'-D(*AP*GP*GP*AP*TP*CP*CP*TP*UP*TP*TP*GP*GP*AP*TP*CP*CP*T)-3' system 4536 1 hairpin abbreviation 4536 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hairpin _Entity.Sf_category entity _Entity.Sf_framecode hairpin _Entity.Entry_ID 4536 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'URACIL CONTAINING HAIRPIN DNA' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CTAGAGGATCCTXTTGGATC CT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID hairpin abbreviation 4536 1 'URACIL CONTAINING HAIRPIN DNA' common 4536 1 stop_ 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 . 4536 1 2 . DT . 4536 1 3 . DA . 4536 1 4 . DG . 4536 1 5 . DA . 4536 1 6 . DG . 4536 1 7 . DG . 4536 1 8 . DA . 4536 1 9 . DT . 4536 1 10 . DC . 4536 1 11 . DC . 4536 1 12 . DT . 4536 1 13 . DUR . 4536 1 14 . DT . 4536 1 15 . DT . 4536 1 16 . DG . 4536 1 17 . DG . 4536 1 18 . DA . 4536 1 19 . DT . 4536 1 20 . DC . 4536 1 21 . DC . 4536 1 22 . DT . 4536 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 4536 1 . DT 2 2 4536 1 . DA 3 3 4536 1 . DG 4 4 4536 1 . DA 5 5 4536 1 . DG 6 6 4536 1 . DG 7 7 4536 1 . DA 8 8 4536 1 . DT 9 9 4536 1 . DC 10 10 4536 1 . DC 11 11 4536 1 . DT 12 12 4536 1 . DUR 13 13 4536 1 . DT 14 14 4536 1 . DT 15 15 4536 1 . DG 16 16 4536 1 . DG 17 17 4536 1 . DA 18 18 4536 1 . DT 19 19 4536 1 . DC 20 20 4536 1 . DC 21 21 4536 1 . DT 22 22 4536 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 4536 _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 $hairpin . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4536 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 4536 _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 $hairpin . 'not reported' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4536 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DUR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DUR _Chem_comp.Entry_ID 4536 _Chem_comp.ID DUR _Chem_comp.Provenance . _Chem_comp.Name 2'-DEOXYURIDINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code DUR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DUR _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 no _Chem_comp.Formula 'C9 H12 N2 O5' _Chem_comp.Formula_weight 228.202 _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 1BDU _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 Thu Jun 9 14:06:26 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 C1C(C(OC1N2C=CC(=O)NC2=O)CO)O SMILES 'OpenEye OEToolkits' 1.5.0 4536 DUR C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4536 DUR InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 InChI InChI 1.03 4536 DUR MXHRCPNRJAMMIM-SHYZEUOFSA-N InChIKey InChI 1.03 4536 DUR O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CO SMILES ACDLabs 10.04 4536 DUR OC[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 4536 DUR OC[CH]1O[CH](C[CH]1O)N2C=CC(=O)NC2=O SMILES CACTVS 3.341 4536 DUR 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 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4536 DUR 2'-deoxyuridine 'SYSTEMATIC NAME' ACDLabs 10.04 4536 DUR 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 N1 . N1 . . N . . N 0 . . . . no no . . . . -28.487 . -8.988 . 20.192 . -0.233 0.598 -1.002 1 . 4536 DUR C2 . C2 . . C . . N 0 . . . . no no . . . . -27.488 . -8.020 . 20.228 . 0.076 -0.682 -1.270 2 . 4536 DUR N3 . N3 . . N . . N 0 . . . . no no . . . . -27.912 . -6.723 . 20.094 . 0.313 -1.088 -2.532 3 . 4536 DUR C4 . C4 . . C . . N 0 . . . . no no . . . . -29.228 . -6.307 . 19.916 . 0.254 -0.207 -3.551 4 . 4536 DUR C5 . C5 . . C . . N 0 . . . . no no . . . . -30.196 . -7.393 . 19.876 . -0.065 1.145 -3.282 5 . 4536 DUR C6 . C6 . . C . . N 0 . . . . no no . . . . -29.770 . -8.715 . 20.015 . -0.303 1.523 -2.008 6 . 4536 DUR O2 . O2 . . O . . N 0 . . . . no no . . . . -26.292 . -8.259 . 20.326 . 0.133 -1.488 -0.361 7 . 4536 DUR O4 . O4 . . O . . N 0 . . . . no no . . . . -29.516 . -5.108 . 19.883 . 0.473 -0.572 -4.692 8 . 4536 DUR C1' . C1' . . C . . R 0 . . . . no no . . . . -28.125 . -10.401 . 20.419 . -0.491 1.009 0.379 9 . 4536 DUR C2' . C2' . . C . . N 0 . . . . no no . . . . -28.252 . -10.829 . 21.873 . -1.676 0.209 0.954 10 . 4536 DUR C3' . C3' . . C . . S 0 . . . . no no . . . . -28.108 . -12.332 . 21.793 . -1.087 -0.502 2.199 11 . 4536 DUR C4' . C4' . . C . . R 0 . . . . no no . . . . -29.083 . -12.569 . 20.633 . 0.161 0.362 2.505 12 . 4536 DUR O3' . O3' . . O . . N 0 . . . . no no . . . . -26.773 . -12.637 . 21.378 . -2.013 -0.474 3.287 13 . 4536 DUR O4' . O4' . . O . . N 0 . . . . no no . . . . -28.834 . -11.462 . 19.688 . 0.655 0.721 1.197 14 . 4536 DUR C5' . C5' . . C . . N 0 . . . . no no . . . . -30.537 . -12.526 . 21.144 . 1.206 -0.451 3.271 15 . 4536 DUR O5' . O5' . . O . . N 0 . . . . no no . . . . -31.496 . -12.761 . 20.106 . 2.365 0.352 3.496 16 . 4536 DUR HN3 . HN3 . . H . . N 0 . . . . no no . . . . -27.186 . -6.006 . 20.129 . 0.531 -2.016 -2.707 17 . 4536 DUR H5 . H5 . . H . . N 0 . . . . no no . . . . -31.274 . -7.210 . 19.737 . -0.118 1.864 -4.086 18 . 4536 DUR H6 . H6 . . H . . N 0 . . . . no no . . . . -30.467 . -9.568 . 19.984 . -0.549 2.551 -1.785 19 . 4536 DUR H1' . H1' . . H . . N 0 . . . . no no . . . . -27.082 . -10.342 . 20.026 . -0.712 2.076 0.414 20 . 4536 DUR H2'1 . H2'1 . . H . . N 0 . . . . no no . . . . -27.540 . -10.328 . 22.570 . -2.482 0.881 1.248 21 . 4536 DUR H2'2 . H2'2 . . H . . N 0 . . . . no no . . . . -29.177 . -10.475 . 22.384 . -2.031 -0.520 0.228 22 . 4536 DUR H3' . H3' . . H . . N 0 . . . . no no . . . . -28.297 . -12.918 . 22.722 . -0.799 -1.526 1.961 23 . 4536 DUR H4' . H4' . . H . . N 0 . . . . no no . . . . -28.934 . -13.565 . 20.154 . -0.117 1.253 3.068 24 . 4536 DUR HO3' . HO3' . . H . . N 0 . . . . no no . . . . -26.682 . -13.581 . 21.327 . -2.801 -0.953 2.996 25 . 4536 DUR H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . -30.683 . -13.235 . 21.991 . 1.480 -1.330 2.688 26 . 4536 DUR H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . -30.746 . -11.566 . 21.672 . 0.790 -0.765 4.229 27 . 4536 DUR HO5' . HO5' . . H . . N 0 . . . . no no . . . . -32.391 . -12.734 . 20.420 . 2.997 -0.196 3.980 28 . 4536 DUR 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 N1 C2 no N 1 . 4536 DUR 2 . SING N1 C6 no N 2 . 4536 DUR 3 . SING N1 C1' no N 3 . 4536 DUR 4 . SING C2 N3 no N 4 . 4536 DUR 5 . DOUB C2 O2 no N 5 . 4536 DUR 6 . SING N3 C4 no N 6 . 4536 DUR 7 . SING N3 HN3 no N 7 . 4536 DUR 8 . SING C4 C5 no N 8 . 4536 DUR 9 . DOUB C4 O4 no N 9 . 4536 DUR 10 . DOUB C5 C6 no N 10 . 4536 DUR 11 . SING C5 H5 no N 11 . 4536 DUR 12 . SING C6 H6 no N 12 . 4536 DUR 13 . SING C1' C2' no N 13 . 4536 DUR 14 . SING C1' O4' no N 14 . 4536 DUR 15 . SING C1' H1' no N 15 . 4536 DUR 16 . SING C2' C3' no N 16 . 4536 DUR 17 . SING C2' H2'1 no N 17 . 4536 DUR 18 . SING C2' H2'2 no N 18 . 4536 DUR 19 . SING C3' C4' no N 19 . 4536 DUR 20 . SING C3' O3' no N 20 . 4536 DUR 21 . SING C3' H3' no N 21 . 4536 DUR 22 . SING C4' O4' no N 22 . 4536 DUR 23 . SING C4' C5' no N 23 . 4536 DUR 24 . SING C4' H4' no N 24 . 4536 DUR 25 . SING O3' HO3' no N 25 . 4536 DUR 26 . SING C5' O5' no N 26 . 4536 DUR 27 . SING C5' H5'1 no N 27 . 4536 DUR 28 . SING C5' H5'2 no N 28 . 4536 DUR 29 . SING O5' HO5' no N 29 . 4536 DUR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4536 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'URACIL CONTAINING HAIRPIN DNA' . . . 1 $hairpin . . 5 . . mM . . . . 4536 1 2 D2O . . . . . . . 99 . . % . . . . 4536 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4536 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'URACIL CONTAINING HAIRPIN DNA' . . . 1 $hairpin . . 5 . . mM . . . . 4536 2 2 D2O . . . . . . . 10 . . % . . . . 4536 2 3 H2O . . . . . . . 90 . . % . . . . 4536 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4536 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . n/a 4536 1 pressure 1 . atm 4536 1 temperature 305 . K 4536 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 4536 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . n/a 4536 2 pressure 1 . atm 4536 2 temperature 295 . K 4536 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 4536 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1 _Software.Details VARIAN loop_ _Task.Task _Task.Entry_ID _Task.Software_ID COLLECTION 4536 1 'DATA ANALYSIS' 4536 1 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 4536 _Software.ID 2 _Software.Name DISCOVER _Software.Version 97 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'STRUCTURE SOLUTION' 4536 2 stop_ save_ save_UXNMR _Software.Sf_category software _Software.Sf_framecode UXNMR _Software.Entry_ID 4536 _Software.ID 3 _Software.Name UXNMR _Software.Version 3.0 _Software.Details BRUKER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID COLLECTION 4536 3 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4536 _Software.ID 4 _Software.Name FELIX _Software.Version 97 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'DATA ANALYSIS' 4536 4 PROCESSING 4536 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4536 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4536 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer BRUKER AMX . 500 . . . 4536 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 4536 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4536 1 2 E-COSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4536 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4536 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4536 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name E-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4536 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4536 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4536 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4536 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 H6 H 1 7.70 0.01 . 1 . . . . . . . . 4536 1 2 . 1 1 1 1 DC H1' H 1 5.78 0.01 . 1 . . . . . . . . 4536 1 3 . 1 1 1 1 DC H2' H 1 2.16 0.01 . 1 . . . . . . . . 4536 1 4 . 1 1 1 1 DC H2'' H 1 2.41 0.01 . 1 . . . . . . . . 4536 1 5 . 1 1 1 1 DC H3' H 1 4.65 0.01 . 1 . . . . . . . . 4536 1 6 . 1 1 1 1 DC H5' H 1 3.74 0.01 . 4 . . . . . . . . 4536 1 7 . 1 1 1 1 DC H5'' H 1 3.74 0.01 . 4 . . . . . . . . 4536 1 8 . 1 1 2 2 DT H6 H 1 7.49 0.01 . 1 . . . . . . . . 4536 1 9 . 1 1 2 2 DT H71 H 1 1.81 0.01 . 2 . . . . . . . . 4536 1 10 . 1 1 2 2 DT H72 H 1 1.81 0.01 . 2 . . . . . . . . 4536 1 11 . 1 1 2 2 DT H73 H 1 1.81 0.01 . 2 . . . . . . . . 4536 1 12 . 1 1 2 2 DT H1' H 1 5.97 0.01 . 1 . . . . . . . . 4536 1 13 . 1 1 2 2 DT H2' H 1 2.16 0.01 . 1 . . . . . . . . 4536 1 14 . 1 1 2 2 DT H2'' H 1 2.45 0.01 . 1 . . . . . . . . 4536 1 15 . 1 1 2 2 DT H3' H 1 4.67 0.01 . 1 . . . . . . . . 4536 1 16 . 1 1 2 2 DT H4' H 1 3.97 0.01 . 1 . . . . . . . . 4536 1 17 . 1 1 3 3 DA H2 H 1 7.23 0.01 . 1 . . . . . . . . 4536 1 18 . 1 1 3 3 DA H8 H 1 8.07 0.01 . 1 . . . . . . . . 4536 1 19 . 1 1 3 3 DA H1' H 1 5.89 0.01 . 1 . . . . . . . . 4536 1 20 . 1 1 3 3 DA H2' H 1 2.39 0.01 . 1 . . . . . . . . 4536 1 21 . 1 1 3 3 DA H2'' H 1 2.49 0.01 . 1 . . . . . . . . 4536 1 22 . 1 1 3 3 DA H3' H 1 4.82 0.01 . 1 . . . . . . . . 4536 1 23 . 1 1 3 3 DA H4' H 1 3.96 0.01 . 1 . . . . . . . . 4536 1 24 . 1 1 3 3 DA H5' H 1 3.86 0.01 . 4 . . . . . . . . 4536 1 25 . 1 1 3 3 DA H5'' H 1 3.86 0.01 . 4 . . . . . . . . 4536 1 26 . 1 1 4 4 DG H8 H 1 7.70 0.01 . 1 . . . . . . . . 4536 1 27 . 1 1 4 4 DG H2'' H 1 2.41 0.01 . 1 . . . . . . . . 4536 1 28 . 1 1 5 5 DA H2 H 1 7.47 0.01 . 1 . . . . . . . . 4536 1 29 . 1 1 5 5 DA H8 H 1 8.11 0.01 . 1 . . . . . . . . 4536 1 30 . 1 1 5 5 DA H1' H 1 5.88 0.01 . 1 . . . . . . . . 4536 1 31 . 1 1 5 5 DA H2' H 1 2.70 0.01 . 1 . . . . . . . . 4536 1 32 . 1 1 5 5 DA H2'' H 1 2.78 0.01 . 1 . . . . . . . . 4536 1 33 . 1 1 6 6 DG H1 H 1 12.79 0.01 . 1 . . . . . . . . 4536 1 34 . 1 1 6 6 DG H8 H 1 7.65 0.01 . 1 . . . . . . . . 4536 1 35 . 1 1 6 6 DG H1' H 1 5.54 0.01 . 1 . . . . . . . . 4536 1 36 . 1 1 6 6 DG H2' H 1 2.55 0.01 . 1 . . . . . . . . 4536 1 37 . 1 1 6 6 DG H2'' H 1 2.67 0.01 . 1 . . . . . . . . 4536 1 38 . 1 1 6 6 DG H3' H 1 4.99 0.01 . 1 . . . . . . . . 4536 1 39 . 1 1 7 7 DG H1 H 1 12.62 0.01 . 1 . . . . . . . . 4536 1 40 . 1 1 7 7 DG H8 H 1 7.67 0.01 . 1 . . . . . . . . 4536 1 41 . 1 1 7 7 DG H1' H 1 5.71 0.01 . 1 . . . . . . . . 4536 1 42 . 1 1 7 7 DG H2' H 1 2.67 0.01 . 1 . . . . . . . . 4536 1 43 . 1 1 7 7 DG H2'' H 1 2.77 0.01 . 1 . . . . . . . . 4536 1 44 . 1 1 7 7 DG H3' H 1 4.97 0.01 . 1 . . . . . . . . 4536 1 45 . 1 1 7 7 DG H4' H 1 4.18 0.01 . 1 . . . . . . . . 4536 1 46 . 1 1 8 8 DA H2 H 1 7.84 0.01 . 1 . . . . . . . . 4536 1 47 . 1 1 8 8 DA H8 H 1 8.14 0.01 . 1 . . . . . . . . 4536 1 48 . 1 1 8 8 DA H1' H 1 6.26 0.01 . 1 . . . . . . . . 4536 1 49 . 1 1 8 8 DA H2' H 1 2.60 0.01 . 1 . . . . . . . . 4536 1 50 . 1 1 8 8 DA H2'' H 1 2.95 0.01 . 1 . . . . . . . . 4536 1 51 . 1 1 8 8 DA H3' H 1 4.82 0.01 . 1 . . . . . . . . 4536 1 52 . 1 1 8 8 DA H4' H 1 4.47 0.01 . 1 . . . . . . . . 4536 1 53 . 1 1 8 8 DA H5' H 1 4.25 0.01 . 4 . . . . . . . . 4536 1 54 . 1 1 8 8 DA H5'' H 1 4.25 0.01 . 4 . . . . . . . . 4536 1 55 . 1 1 9 9 DT H3 H 1 13.60 0.01 . 5 . . . . . . . . 4536 1 56 . 1 1 9 9 DT H6 H 1 7.15 0.01 . 1 . . . . . . . . 4536 1 57 . 1 1 9 9 DT H71 H 1 1.32 0.01 . 2 . . . . . . . . 4536 1 58 . 1 1 9 9 DT H72 H 1 1.32 0.01 . 2 . . . . . . . . 4536 1 59 . 1 1 9 9 DT H73 H 1 1.32 0.01 . 2 . . . . . . . . 4536 1 60 . 1 1 9 9 DT H1' H 1 5.94 0.01 . 1 . . . . . . . . 4536 1 61 . 1 1 9 9 DT H2' H 1 2.08 0.01 . 1 . . . . . . . . 4536 1 62 . 1 1 9 9 DT H2'' H 1 2.51 0.01 . 1 . . . . . . . . 4536 1 63 . 1 1 9 9 DT H3' H 1 4.86 0.01 . 1 . . . . . . . . 4536 1 64 . 1 1 9 9 DT H4' H 1 4.30 0.01 . 1 . . . . . . . . 4536 1 65 . 1 1 9 9 DT H5' H 1 4.21 0.01 . 2 . . . . . . . . 4536 1 66 . 1 1 9 9 DT H5'' H 1 4.17 0.01 . 2 . . . . . . . . 4536 1 67 . 1 1 10 10 DC H41 H 1 8.37 0.01 . 1 . . . . . . . . 4536 1 68 . 1 1 10 10 DC H42 H 1 6.77 0.01 . 1 . . . . . . . . 4536 1 69 . 1 1 10 10 DC H5 H 1 5.60 0.01 . 1 . . . . . . . . 4536 1 70 . 1 1 10 10 DC H6 H 1 7.52 0.01 . 1 . . . . . . . . 4536 1 71 . 1 1 10 10 DC H1' H 1 6.00 0.01 . 1 . . . . . . . . 4536 1 72 . 1 1 10 10 DC H2' H 1 2.09 0.01 . 1 . . . . . . . . 4536 1 73 . 1 1 10 10 DC H2'' H 1 2.26 0.01 . 1 . . . . . . . . 4536 1 74 . 1 1 10 10 DC H3' H 1 4.81 0.01 . 1 . . . . . . . . 4536 1 75 . 1 1 10 10 DC H4' H 1 4.22 0.01 . 1 . . . . . . . . 4536 1 76 . 1 1 10 10 DC H5' H 1 4.13 0.01 . 4 . . . . . . . . 4536 1 77 . 1 1 10 10 DC H5'' H 1 4.13 0.01 . 4 . . . . . . . . 4536 1 78 . 1 1 11 11 DC H41 H 1 8.58 0.01 . 1 . . . . . . . . 4536 1 79 . 1 1 11 11 DC H42 H 1 6.96 0.01 . 1 . . . . . . . . 4536 1 80 . 1 1 11 11 DC H5 H 1 5.60 0.01 . 1 . . . . . . . . 4536 1 81 . 1 1 11 11 DC H6 H 1 7.53 0.01 . 1 . . . . . . . . 4536 1 82 . 1 1 11 11 DC H1' H 1 6.09 0.01 . 1 . . . . . . . . 4536 1 83 . 1 1 11 11 DC H2' H 1 2.11 0.01 . 1 . . . . . . . . 4536 1 84 . 1 1 11 11 DC H2'' H 1 2.45 0.01 . 1 . . . . . . . . 4536 1 85 . 1 1 11 11 DC H3' H 1 4.81 0.01 . 1 . . . . . . . . 4536 1 86 . 1 1 11 11 DC H4' H 1 4.21 0.01 . 1 . . . . . . . . 4536 1 87 . 1 1 12 12 DT H6 H 1 7.59 0.01 . 1 . . . . . . . . 4536 1 88 . 1 1 12 12 DT H71 H 1 1.81 0.01 . 2 . . . . . . . . 4536 1 89 . 1 1 12 12 DT H72 H 1 1.81 0.01 . 2 . . . . . . . . 4536 1 90 . 1 1 12 12 DT H73 H 1 1.81 0.01 . 2 . . . . . . . . 4536 1 91 . 1 1 12 12 DT H1' H 1 6.14 0.01 . 1 . . . . . . . . 4536 1 92 . 1 1 12 12 DT H2' H 1 2.21 0.01 . 1 . . . . . . . . 4536 1 93 . 1 1 12 12 DT H2'' H 1 2.42 0.01 . 1 . . . . . . . . 4536 1 94 . 1 1 12 12 DT H3' H 1 4.82 0.01 . 1 . . . . . . . . 4536 1 95 . 1 1 12 12 DT H4' H 1 4.22 0.01 . 1 . . . . . . . . 4536 1 96 . 1 1 12 12 DT H5' H 1 4.16 0.01 . 2 . . . . . . . . 4536 1 97 . 1 1 12 12 DT H5'' H 1 4.06 0.01 . 2 . . . . . . . . 4536 1 98 . 1 1 13 13 DUR H5 H 1 5.81 0.01 . 1 . . . . . . . . 4536 1 99 . 1 1 13 13 DUR H6 H 1 7.80 0.01 . 1 . . . . . . . . 4536 1 100 . 1 1 13 13 DUR H1' H 1 6.13 0.01 . 1 . . . . . . . . 4536 1 101 . 1 1 13 13 DUR H2' H 1 2.11 0.01 . 1 . . . . . . . . 4536 1 102 . 1 1 13 13 DUR H2'' H 1 2.39 0.01 . 1 . . . . . . . . 4536 1 103 . 1 1 13 13 DUR H3' H 1 4.66 0.01 . 1 . . . . . . . . 4536 1 104 . 1 1 13 13 DUR H4' H 1 4.22 0.01 . 1 . . . . . . . . 4536 1 105 . 1 1 13 13 DUR H5' H 1 4.05 0.01 . 2 . . . . . . . . 4536 1 106 . 1 1 13 13 DUR H5'' H 1 3.97 0.01 . 2 . . . . . . . . 4536 1 107 . 1 1 14 14 DT H6 H 1 7.59 0.01 . 1 . . . . . . . . 4536 1 108 . 1 1 14 14 DT H71 H 1 1.67 0.01 . 2 . . . . . . . . 4536 1 109 . 1 1 14 14 DT H72 H 1 1.67 0.01 . 2 . . . . . . . . 4536 1 110 . 1 1 14 14 DT H73 H 1 1.67 0.01 . 2 . . . . . . . . 4536 1 111 . 1 1 14 14 DT H1' H 1 6.13 0.01 . 1 . . . . . . . . 4536 1 112 . 1 1 14 14 DT H2' H 1 2.02 0.01 . 1 . . . . . . . . 4536 1 113 . 1 1 14 14 DT H2'' H 1 2.28 0.01 . 1 . . . . . . . . 4536 1 114 . 1 1 14 14 DT H3' H 1 4.67 0.01 . 1 . . . . . . . . 4536 1 115 . 1 1 14 14 DT H4' H 1 4.02 0.01 . 1 . . . . . . . . 4536 1 116 . 1 1 14 14 DT H5' H 1 3.88 0.01 . 2 . . . . . . . . 4536 1 117 . 1 1 14 14 DT H5'' H 1 3.75 0.01 . 2 . . . . . . . . 4536 1 118 . 1 1 15 15 DT H6 H 1 7.34 0.01 . 1 . . . . . . . . 4536 1 119 . 1 1 15 15 DT H71 H 1 1.76 0.01 . 2 . . . . . . . . 4536 1 120 . 1 1 15 15 DT H72 H 1 1.76 0.01 . 2 . . . . . . . . 4536 1 121 . 1 1 15 15 DT H73 H 1 1.76 0.01 . 2 . . . . . . . . 4536 1 122 . 1 1 15 15 DT H1' H 1 5.86 0.01 . 1 . . . . . . . . 4536 1 123 . 1 1 15 15 DT H2' H 1 2.01 0.01 . 1 . . . . . . . . 4536 1 124 . 1 1 15 15 DT H2'' H 1 2.31 0.01 . 1 . . . . . . . . 4536 1 125 . 1 1 15 15 DT H3' H 1 4.65 0.01 . 1 . . . . . . . . 4536 1 126 . 1 1 15 15 DT H4' H 1 4.12 0.01 . 1 . . . . . . . . 4536 1 127 . 1 1 15 15 DT H5' H 1 3.94 0.01 . 2 . . . . . . . . 4536 1 128 . 1 1 15 15 DT H5'' H 1 3.81 0.01 . 2 . . . . . . . . 4536 1 129 . 1 1 16 16 DG H1 H 1 13.10 0.01 . 1 . . . . . . . . 4536 1 130 . 1 1 16 16 DG H8 H 1 7.90 0.01 . 1 . . . . . . . . 4536 1 131 . 1 1 16 16 DG H1' H 1 5.53 0.01 . 1 . . . . . . . . 4536 1 132 . 1 1 16 16 DG H2' H 1 2.65 0.01 . 1 . . . . . . . . 4536 1 133 . 1 1 16 16 DG H2'' H 1 2.75 0.01 . 1 . . . . . . . . 4536 1 134 . 1 1 16 16 DG H3' H 1 4.92 0.01 . 1 . . . . . . . . 4536 1 135 . 1 1 16 16 DG H4' H 1 4.30 0.01 . 1 . . . . . . . . 4536 1 136 . 1 1 16 16 DG H5' H 1 4.02 0.01 . 4 . . . . . . . . 4536 1 137 . 1 1 16 16 DG H5'' H 1 4.02 0.01 . 4 . . . . . . . . 4536 1 138 . 1 1 17 17 DG H1 H 1 12.75 0.01 . 1 . . . . . . . . 4536 1 139 . 1 1 17 17 DG H8 H 1 7.78 0.01 . 1 . . . . . . . . 4536 1 140 . 1 1 17 17 DG H1' H 1 5.74 0.01 . 1 . . . . . . . . 4536 1 141 . 1 1 17 17 DG H2' H 1 2.64 0.01 . 1 . . . . . . . . 4536 1 142 . 1 1 17 17 DG H2'' H 1 2.77 0.01 . 1 . . . . . . . . 4536 1 143 . 1 1 17 17 DG H3' H 1 5.01 0.01 . 1 . . . . . . . . 4536 1 144 . 1 1 17 17 DG H4' H 1 4.42 0.01 . 1 . . . . . . . . 4536 1 145 . 1 1 17 17 DG H5' H 1 4.41 0.01 . 2 . . . . . . . . 4536 1 146 . 1 1 17 17 DG H5'' H 1 4.17 0.01 . 2 . . . . . . . . 4536 1 147 . 1 1 18 18 DA H2 H 1 7.88 0.01 . 1 . . . . . . . . 4536 1 148 . 1 1 18 18 DA H8 H 1 8.19 0.01 . 1 . . . . . . . . 4536 1 149 . 1 1 18 18 DA H1' H 1 6.31 0.01 . 1 . . . . . . . . 4536 1 150 . 1 1 18 18 DA H2' H 1 2.83 0.01 . 1 . . . . . . . . 4536 1 151 . 1 1 18 18 DA H2'' H 1 2.96 0.01 . 1 . . . . . . . . 4536 1 152 . 1 1 18 18 DA H3' H 1 5.01 0.01 . 1 . . . . . . . . 4536 1 153 . 1 1 18 18 DA H4' H 1 4.48 0.01 . 1 . . . . . . . . 4536 1 154 . 1 1 18 18 DA H5' H 1 4.26 0.01 . 4 . . . . . . . . 4536 1 155 . 1 1 18 18 DA H5'' H 1 4.26 0.01 . 4 . . . . . . . . 4536 1 156 . 1 1 19 19 DT H3 H 1 13.60 0.01 . 5 . . . . . . . . 4536 1 157 . 1 1 19 19 DT H6 H 1 7.17 0.01 . 1 . . . . . . . . 4536 1 158 . 1 1 19 19 DT H71 H 1 1.33 0.01 . 2 . . . . . . . . 4536 1 159 . 1 1 19 19 DT H72 H 1 1.33 0.01 . 2 . . . . . . . . 4536 1 160 . 1 1 19 19 DT H73 H 1 1.33 0.01 . 2 . . . . . . . . 4536 1 161 . 1 1 19 19 DT H1' H 1 5.94 0.01 . 1 . . . . . . . . 4536 1 162 . 1 1 19 19 DT H2' H 1 2.09 0.01 . 1 . . . . . . . . 4536 1 163 . 1 1 19 19 DT H2'' H 1 2.50 0.01 . 1 . . . . . . . . 4536 1 164 . 1 1 19 19 DT H3' H 1 4.87 0.01 . 1 . . . . . . . . 4536 1 165 . 1 1 19 19 DT H4' H 1 4.31 0.01 . 1 . . . . . . . . 4536 1 166 . 1 1 19 19 DT H5' H 1 4.22 0.01 . 2 . . . . . . . . 4536 1 167 . 1 1 19 19 DT H5'' H 1 4.17 0.01 . 2 . . . . . . . . 4536 1 168 . 1 1 20 20 DC H41 H 1 8.19 0.01 . 1 . . . . . . . . 4536 1 169 . 1 1 20 20 DC H42 H 1 6.61 0.01 . 1 . . . . . . . . 4536 1 170 . 1 1 20 20 DC H5 H 1 5.55 0.01 . 1 . . . . . . . . 4536 1 171 . 1 1 20 20 DC H6 H 1 7.54 0.01 . 1 . . . . . . . . 4536 1 172 . 1 1 20 20 DC H1' H 1 5.94 0.01 . 1 . . . . . . . . 4536 1 173 . 1 1 20 20 DC H2' H 1 2.22 0.01 . 1 . . . . . . . . 4536 1 174 . 1 1 20 20 DC H2'' H 1 2.50 0.01 . 1 . . . . . . . . 4536 1 175 . 1 1 20 20 DC H3' H 1 4.82 0.01 . 1 . . . . . . . . 4536 1 176 . 1 1 20 20 DC H4' H 1 4.20 0.01 . 1 . . . . . . . . 4536 1 177 . 1 1 20 20 DC H5' H 1 4.13 0.01 . 4 . . . . . . . . 4536 1 178 . 1 1 20 20 DC H5'' H 1 4.13 0.01 . 4 . . . . . . . . 4536 1 179 . 1 1 21 21 DC H41 H 1 8.27 0.01 . 1 . . . . . . . . 4536 1 180 . 1 1 21 21 DC H42 H 1 6.82 0.01 . 1 . . . . . . . . 4536 1 181 . 1 1 21 21 DC H5 H 1 5.58 0.01 . 1 . . . . . . . . 4536 1 182 . 1 1 21 21 DC H6 H 1 7.56 0.01 . 1 . . . . . . . . 4536 1 183 . 1 1 21 21 DC H1' H 1 5.94 0.01 . 1 . . . . . . . . 4536 1 184 . 1 1 21 21 DC H2' H 1 2.10 0.01 . 1 . . . . . . . . 4536 1 185 . 1 1 21 21 DC H2'' H 1 2.47 0.01 . 1 . . . . . . . . 4536 1 186 . 1 1 21 21 DC H3' H 1 4.83 0.01 . 1 . . . . . . . . 4536 1 187 . 1 1 22 22 DT H6 H 1 7.46 0.01 . 1 . . . . . . . . 4536 1 188 . 1 1 22 22 DT H71 H 1 1.70 0.01 . 2 . . . . . . . . 4536 1 189 . 1 1 22 22 DT H72 H 1 1.70 0.01 . 2 . . . . . . . . 4536 1 190 . 1 1 22 22 DT H73 H 1 1.70 0.01 . 2 . . . . . . . . 4536 1 191 . 1 1 22 22 DT H1' H 1 6.24 0.01 . 1 . . . . . . . . 4536 1 192 . 1 1 22 22 DT H2' H 1 2.27 0.01 . 1 . . . . . . . . 4536 1 193 . 1 1 22 22 DT H2'' H 1 2.27 0.01 . 1 . . . . . . . . 4536 1 194 . 1 1 22 22 DT H3' H 1 4.58 0.01 . 1 . . . . . . . . 4536 1 195 . 1 1 22 22 DT H4' H 1 4.15 0.01 . 1 . . . . . . . . 4536 1 196 . 1 1 22 22 DT H5' H 1 4.04 0.01 . 4 . . . . . . . . 4536 1 197 . 1 1 22 22 DT H5'' H 1 4.04 0.01 . 4 . . . . . . . . 4536 1 stop_ save_