data_17409 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17409 _Entry.Title ; A biocompatible backbone modification? - Structure and dynamics of a triazole-linked DNA duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-01-13 _Entry.Accession_date 2011-01-13 _Entry.Last_release_date 2012-01-05 _Entry.Original_release_date 2012-01-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Afaf El-Sagheer . . . 17409 2 Tom Brown . . . 17409 3 'Nikolaus P.' Ernsting . . . 17409 4 Lars Dehmel . . . 17409 5 Christian Griesinger . . . 17409 6 Clemens 'M gge' . . . 17409 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17409 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 13merTAL . 17409 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17409 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 94 17409 '1H chemical shifts' 212 17409 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-01-05 2011-01-13 original author . 17409 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L8I 'BMRB Entry Tracking System' 17409 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17409 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22131102 _Citation.Full_citation . _Citation.Title 'Structure and Dynamics of Triazole-Linked DNA: Biocompatibility Explained' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 52 _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 14714 _Citation.Page_last 14717 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Andre Dallmann . . . 17409 1 2 Afaf El-Sagheer . H. . 17409 1 3 Lars Dehmel . . . 17409 1 4 Clemens Muegge . . . 17409 1 5 Christian Griesinger . . . 17409 1 6 Nikolaus Ernsting . P. . 17409 1 7 Tom Brown . . . 17409 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17409 _Assembly.ID 1 _Assembly.Name 'triazole-linked DNA duplex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 DNA_strand_I 1 $DNA_strand_I A . yes native no no . . . 17409 1 2 DNA_strand_II 2 $DNA_strand_II B . yes native no no . . . 17409 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_strand_I _Entity.Sf_category entity _Entity.Sf_framecode DNA_strand_I _Entity.Entry_ID 17409 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_strand_I _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 GCTGCAAACGTCG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _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_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 . 17409 1 2 . DC . 17409 1 3 . DT . 17409 1 4 . DG . 17409 1 5 . DC . 17409 1 6 . DA . 17409 1 7 . DA . 17409 1 8 . DA . 17409 1 9 . DC . 17409 1 10 . DG . 17409 1 11 . DT . 17409 1 12 . DC . 17409 1 13 . DG . 17409 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 17409 1 . DC 2 2 17409 1 . DT 3 3 17409 1 . DG 4 4 17409 1 . DC 5 5 17409 1 . DA 6 6 17409 1 . DA 7 7 17409 1 . DA 8 8 17409 1 . DC 9 9 17409 1 . DG 10 10 17409 1 . DT 11 11 17409 1 . DC 12 12 17409 1 . DG 13 13 17409 1 stop_ save_ save_DNA_strand_II _Entity.Sf_category entity _Entity.Sf_framecode DNA_strand_II _Entity.Entry_ID 17409 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_strand_II _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CGACGTXTGCAGC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'X=residue containing triazole linkage' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 17409 2 2 . DG . 17409 2 3 . DA . 17409 2 4 . DC . 17409 2 5 . DG . 17409 2 6 . DT . 17409 2 7 . TAL . 17409 2 8 . DT . 17409 2 9 . DG . 17409 2 10 . DC . 17409 2 11 . DA . 17409 2 12 . DG . 17409 2 13 . DC . 17409 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 17409 2 . DG 2 2 17409 2 . DA 3 3 17409 2 . DC 4 4 17409 2 . DG 5 5 17409 2 . DT 6 6 17409 2 . TAL 7 7 17409 2 . DT 8 8 17409 2 . DG 9 9 17409 2 . DC 10 10 17409 2 . DA 11 11 17409 2 . DG 12 12 17409 2 . DC 13 13 17409 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17409 _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 2 $DNA_strand_II . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17409 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 17409 _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 2 $DNA_strand_II . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17409 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TAL _Chem_comp.Entry_ID 17409 _Chem_comp.ID TAL _Chem_comp.Provenance . _Chem_comp.Name 9-(6-DEOXY-ALPHA-L-TALOFURANOSYL)-6-METHYLPURINE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code TAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-04-03 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code TAL _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 NO _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H16 N4 O4' _Chem_comp.Formula_weight 280.280 _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 1OUM _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 14 10:13:41 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 Cc1c2c(ncn1)n(cn2)C3C(C(C(O3)C(C)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 17409 TAL Cc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)[C@H](C)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17409 TAL C[C@H](O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(C)ncnc23 SMILES_CANONICAL CACTVS 3.341 17409 TAL C[CH](O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(C)ncnc23 SMILES CACTVS 3.341 17409 TAL InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8-,9+,10+,12+/m0/s1 InChI InChI 1.03 17409 TAL n2c1c(ncnc1n(c2)C3OC(C(O)C3O)C(O)C)C SMILES ACDLabs 10.04 17409 TAL XJZDIUOABWMPLZ-DSBXBFMBSA-N InChIKey InChI 1.03 17409 TAL 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,4R,5R)-2-(1-hydroxyethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17409 TAL 9-(6-deoxy-alpha-L-talofuranosyl)-6-methyl-9H-purine 'SYSTEMATIC NAME' ACDLabs 10.04 17409 TAL 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 O5' . O5' . . O . . N 0 . . . . no no . . . . 93.171 . 65.880 . 17.428 . 1.572 -1.110 3.540 1 . 17409 TAL C5' . C5' . . C . . S 0 . . . . no no . . . . 92.952 . 64.777 . 18.263 . 0.978 0.105 3.999 2 . 17409 TAL C6' . C6' . . C . . N 0 . . . . no no . . . . 93.610 . 63.631 . 17.705 . 2.065 1.167 4.179 3 . 17409 TAL C4' . C4' . . C . . R 0 . . . . no no . . . . 93.467 . 65.066 . 19.681 . -0.045 0.592 2.973 4 . 17409 TAL O4' . O4' . . O . . N 0 . . . . no no . . . . 92.923 . 66.279 . 20.289 . 0.593 0.789 1.700 5 . 17409 TAL C1' . C1' . . C . . R 0 . . . . no no . . . . 91.745 . 65.970 . 21.033 . -0.373 0.444 0.685 6 . 17409 TAL N9 . N9 . . N . . N 0 . . . . yes no . . . . 90.558 . 66.445 . 20.246 . 0.295 0.126 -0.578 7 . 17409 TAL C8 . C8 . . C . . N 0 . . . . yes no . . . . 90.207 . 67.736 . 20.103 . 1.550 -0.385 -0.718 8 . 17409 TAL N7 . N7 . . N . . N 0 . . . . yes no . . . . 89.150 . 67.989 . 19.383 . 1.829 -0.546 -1.979 9 . 17409 TAL C5 . C5 . . C . . N 0 . . . . yes no . . . . 88.736 . 66.728 . 18.992 . 0.772 -0.147 -2.730 10 . 17409 TAL C4 . C4 . . C . . N 0 . . . . yes no . . . . 89.570 . 65.754 . 19.502 . -0.228 0.285 -1.836 11 . 17409 TAL N3 . N3 . . N . . N 0 . . . . yes no . . . . 89.431 . 64.399 . 19.298 . -1.375 0.735 -2.325 12 . 17409 TAL C2 . C2 . . C . . N 0 . . . . yes no . . . . 88.363 . 64.102 . 18.524 . -1.579 0.768 -3.625 13 . 17409 TAL N1 . N1 . . N . . N 0 . . . . yes no . . . . 87.489 . 64.966 . 17.977 . -0.670 0.367 -4.495 14 . 17409 TAL C6 . C6 . . C . . N 0 . . . . yes no . . . . 87.660 . 66.289 . 18.200 . 0.504 -0.091 -4.098 15 . 17409 TAL C7 . C7 . . C . . N 0 . . . . no no . . . . 86.810 . 67.139 . 17.668 . 1.532 -0.545 -5.102 16 . 17409 TAL C2' . C2' . . C . . R 0 . . . . no no . . . . 91.841 . 64.438 . 21.370 . -1.076 -0.809 1.265 17 . 17409 TAL O2' . O2' . . O . . N 0 . . . . no no . . . . 91.640 . 64.091 . 22.778 . -2.388 -0.957 0.720 18 . 17409 TAL C3' . C3' . . C . . S 0 . . . . no no . . . . 93.187 . 63.969 . 20.723 . -1.140 -0.474 2.779 19 . 17409 TAL O3' . O3' . . O . . N 0 . . . . no no . . . . 94.248 . 63.981 . 21.671 . -2.425 0.050 3.120 20 . 17409 TAL H5' . H5' . . H . . N 0 . . . . no no . . . . 92.735 . 66.639 . 17.797 . 2.000 -0.911 2.696 21 . 17409 TAL H1 . H1 . . H . . N 0 . . . . no no . . . . 91.858 . 64.573 . 18.334 . 0.481 -0.070 4.953 22 . 17409 TAL H6'1 . H6'1 . . H . . N 0 . . . . no no . . . . 93.435 . 62.752 . 18.369 . 2.795 0.820 4.910 23 . 17409 TAL H6'2 . H6'2 . . H . . N 0 . . . . no no . . . . 93.300 . 63.434 . 16.652 . 2.562 1.343 3.225 24 . 17409 TAL H6'3 . H6'3 . . H . . N 0 . . . . no no . . . . 94.693 . 63.813 . 17.517 . 1.612 2.095 4.529 25 . 17409 TAL H4' . H4' . . H . . N 0 . . . . no no . . . . 94.558 . 65.153 . 19.472 . -0.494 1.526 3.311 26 . 17409 TAL H1' . H1' . . H . . N 0 . . . . no no . . . . 91.632 . 66.490 . 22.012 . -1.089 1.255 0.546 27 . 17409 TAL H8 . H8 . . H . . N 0 . . . . no no . . . . 90.770 . 68.564 . 20.563 . 2.216 -0.623 0.097 28 . 17409 TAL H2 . H2 . . H . . N 0 . . . . no no . . . . 88.184 . 63.033 . 18.315 . -2.525 1.137 -3.994 29 . 17409 TAL H71 . H71 . . H . . N 0 . . . . no no . . . . 85.956 . 66.790 . 17.040 . 1.395 -1.607 -5.308 30 . 17409 TAL H72 . H72 . . H . . N 0 . . . . no no . . . . 86.397 . 67.771 . 18.488 . 1.413 0.021 -6.025 31 . 17409 TAL H73 . H73 . . H . . N 0 . . . . no no . . . . 87.392 . 67.882 . 17.075 . 2.531 -0.380 -4.700 32 . 17409 TAL H2' . H2' . . H . . N 0 . . . . no no . . . . 90.984 . 63.870 . 20.937 . -0.480 -1.705 1.089 33 . 17409 TAL H3 . H3 . . H . . N 0 . . . . no no . . . . 91.698 . 63.164 . 22.981 . -2.769 -1.751 1.119 34 . 17409 TAL H3' . H3' . . H . . N 0 . . . . no no . . . . 93.118 . 62.933 . 20.314 . -0.920 -1.359 3.375 35 . 17409 TAL H4 . H4 . . H . . N 0 . . . . no no . . . . 94.075 . 63.303 . 22.314 . -3.071 -0.641 2.921 36 . 17409 TAL 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 O5' C5' no N 1 . 17409 TAL 2 . SING O5' H5' no N 2 . 17409 TAL 3 . SING C5' C6' no N 3 . 17409 TAL 4 . SING C5' C4' no N 4 . 17409 TAL 5 . SING C5' H1 no N 5 . 17409 TAL 6 . SING C6' H6'1 no N 6 . 17409 TAL 7 . SING C6' H6'2 no N 7 . 17409 TAL 8 . SING C6' H6'3 no N 8 . 17409 TAL 9 . SING C4' O4' no N 9 . 17409 TAL 10 . SING C4' C3' no N 10 . 17409 TAL 11 . SING C4' H4' no N 11 . 17409 TAL 12 . SING O4' C1' no N 12 . 17409 TAL 13 . SING C1' N9 no N 13 . 17409 TAL 14 . SING C1' C2' no N 14 . 17409 TAL 15 . SING C1' H1' no N 15 . 17409 TAL 16 . SING N9 C8 yes N 16 . 17409 TAL 17 . SING N9 C4 yes N 17 . 17409 TAL 18 . DOUB C8 N7 yes N 18 . 17409 TAL 19 . SING C8 H8 no N 19 . 17409 TAL 20 . SING N7 C5 yes N 20 . 17409 TAL 21 . DOUB C5 C4 yes N 21 . 17409 TAL 22 . SING C5 C6 yes N 22 . 17409 TAL 23 . SING C4 N3 yes N 23 . 17409 TAL 24 . DOUB N3 C2 yes N 24 . 17409 TAL 25 . SING C2 N1 yes N 25 . 17409 TAL 26 . SING C2 H2 no N 26 . 17409 TAL 27 . DOUB N1 C6 yes N 27 . 17409 TAL 28 . SING C6 C7 no N 28 . 17409 TAL 29 . SING C7 H71 no N 29 . 17409 TAL 30 . SING C7 H72 no N 30 . 17409 TAL 31 . SING C7 H73 no N 31 . 17409 TAL 32 . SING C2' O2' no N 32 . 17409 TAL 33 . SING C2' C3' no N 33 . 17409 TAL 34 . SING C2' H2' no N 34 . 17409 TAL 35 . SING O2' H3 no N 35 . 17409 TAL 36 . SING C3' O3' no N 36 . 17409 TAL 37 . SING C3' H3' no N 37 . 17409 TAL 38 . SING O3' H4 no N 38 . 17409 TAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_D2O _Sample.Sf_category sample _Sample.Sf_framecode D2O _Sample.Entry_ID 17409 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA strand I' 'natural abundance' . . 1 $DNA_strand_I . . 3 . . mM . . . . 17409 1 2 'DNA strand II' 'natural abundance' . . 2 $DNA_strand_II . . 3 . . mM . . . . 17409 1 3 D2O '[U-100% 2H]' . . . . . . 99.98 . . % . . . . 17409 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 17409 1 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17409 1 stop_ save_ save_H2O _Sample.Sf_category sample _Sample.Sf_framecode H2O _Sample.Entry_ID 17409 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA strand I' 'natural abundance' . . 1 $DNA_strand_I . . 3 . . mM . . . . 17409 2 2 'DNA strand II' 'natural abundance' . . 2 $DNA_strand_II . . 3 . . mM . . . . 17409 2 3 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 17409 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17409 2 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 17409 2 6 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17409 2 stop_ save_ save_D2O_Pf1 _Sample.Sf_category sample _Sample.Sf_framecode D2O_Pf1 _Sample.Entry_ID 17409 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA strand I' 'natural abundance' . . 1 $DNA_strand_I . . 3 . . mM . . . . 17409 3 2 'DNA strand II' 'natural abundance' . . 2 $DNA_strand_II . . 3 . . mM . . . . 17409 3 3 D2O '[U-100% 2H]' . . . . . . 99.98 . . % . . . . 17409 3 4 'Pf1 phage' 'natural abundance' . . . . . . 20 . . mg/ml . . . . 17409 3 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 17409 3 6 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17409 3 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 17409 _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' 150 . mM 17409 1 pH 6.5 . pH 17409 1 pressure 1 . atm 17409 1 temperature 298 . K 17409 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17409 _Software.ID 1 _Software.Name CARA _Software.Version 1.84 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 17409 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17409 1 'peak picking' 17409 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17409 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17409 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17409 2 processing 17409 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17409 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version 2.20 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17409 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17409 3 'structure solution' 17409 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17409 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17409 _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 . . . 17409 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 17409 _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 DQF-COSY' no . . . . . . . . . . 1 $D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17409 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17409 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17409 1 4 '2D 1H-13C HMQC' no . . . . . . . . . . 1 $D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17409 1 5 '2D 1H-13C HMQC' no . . . . . . . . . . 3 $D2O_Pf1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17409 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17409 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 17409 _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 C 13 water protons . . . . ppm 4.71 internal direct 1 . . . 1 $entry_citation . . 1 $entry_citation 17409 1 H 1 water protons . . . . ppm 4.71 internal direct 1 . . . 1 $entry_citation . . 1 $entry_citation 17409 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 17409 _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 DQF-COSY' . . . 17409 1 2 '2D 1H-1H NOESY' . . . 17409 1 4 '2D 1H-13C HMQC' . . . 17409 1 6 '2D 1H-1H NOESY' . . . 17409 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 6.00 . . 1 . . . A 1 DG H1' . 17409 1 2 . 1 1 1 1 DG H2' H 1 2.68 . . 1 . . . A 1 DG H2' . 17409 1 3 . 1 1 1 1 DG H2'' H 1 2.80 . . 1 . . . A 1 DG H2'' . 17409 1 4 . 1 1 1 1 DG H3' H 1 4.87 . . 1 . . . A 1 DG H3' . 17409 1 5 . 1 1 1 1 DG H4' H 1 4.29 . . 1 . . . A 1 DG H4' . 17409 1 6 . 1 1 1 1 DG H8 H 1 7.98 . . 1 . . . A 1 DG H8 . 17409 1 7 . 1 1 1 1 DG C1' C 13 82.3 . . 1 . . . A 1 DG C1' . 17409 1 8 . 1 1 1 1 DG C3' C 13 75.3 . . 1 . . . A 1 DG C3' . 17409 1 9 . 1 1 1 1 DG C8 C 13 136.4 . . 1 . . . A 1 DG C8 . 17409 1 10 . 1 1 2 2 DC H1' H 1 6.10 . . 1 . . . A 2 DC H1' . 17409 1 11 . 1 1 2 2 DC H2' H 1 2.15 . . 1 . . . A 2 DC H2' . 17409 1 12 . 1 1 2 2 DC H2'' H 1 2.55 . . 1 . . . A 2 DC H2'' . 17409 1 13 . 1 1 2 2 DC H3' H 1 4.87 . . 1 . . . A 2 DC H3' . 17409 1 14 . 1 1 2 2 DC H4' H 1 4.28 . . 1 . . . A 2 DC H4' . 17409 1 15 . 1 1 2 2 DC H5 H 1 5.37 . . 1 . . . A 2 DC H5 . 17409 1 16 . 1 1 2 2 DC H6 H 1 7.55 . . 1 . . . A 2 DC H6 . 17409 1 17 . 1 1 2 2 DC H41 H 1 8.39 . . 1 . . . A 2 DC H41 . 17409 1 18 . 1 1 2 2 DC H42 H 1 6.69 . . 1 . . . A 2 DC H42 . 17409 1 19 . 1 1 2 2 DC C1' C 13 84.1 . . 1 . . . A 2 DC C1' . 17409 1 20 . 1 1 2 2 DC C3' C 13 76.6 . . 1 . . . A 2 DC C3' . 17409 1 21 . 1 1 2 2 DC C5 C 13 95.7 . . 1 . . . A 2 DC C5 . 17409 1 22 . 1 1 2 2 DC C6 C 13 140.1 . . 1 . . . A 2 DC C6 . 17409 1 23 . 1 1 3 3 DT H1' H 1 5.77 . . 1 . . . A 3 DT H1' . 17409 1 24 . 1 1 3 3 DT H2' H 1 2.16 . . 1 . . . A 3 DT H2' . 17409 1 25 . 1 1 3 3 DT H2'' H 1 2.48 . . 1 . . . A 3 DT H2'' . 17409 1 26 . 1 1 3 3 DT H3 H 1 13.99 . . 1 . . . A 3 DT H3 . 17409 1 27 . 1 1 3 3 DT H3' H 1 4.91 . . 1 . . . A 3 DT H3' . 17409 1 28 . 1 1 3 3 DT H4' H 1 4.17 . . 1 . . . A 3 DT H4' . 17409 1 29 . 1 1 3 3 DT H71 H 1 1.67 . . 1 . . . A 3 THY H7 . 17409 1 30 . 1 1 3 3 DT H72 H 1 1.67 . . 1 . . . A 3 THY H7 . 17409 1 31 . 1 1 3 3 DT H73 H 1 1.67 . . 1 . . . A 3 THY H7 . 17409 1 32 . 1 1 3 3 DT H6 H 1 7.36 . . 1 . . . A 3 DT H6 . 17409 1 33 . 1 1 3 3 DT C1' C 13 82.9 . . 1 . . . A 3 DT C1' . 17409 1 34 . 1 1 3 3 DT C3' C 13 75.3 . . 1 . . . A 3 DT C3' . 17409 1 35 . 1 1 3 3 DT C6 C 13 136.6 . . 1 . . . A 3 DT C6 . 17409 1 36 . 1 1 4 4 DG H1 H 1 12.74 . . 1 . . . A 4 DG H1 . 17409 1 37 . 1 1 4 4 DG H1' H 1 5.86 . . 1 . . . A 4 DG H1' . 17409 1 38 . 1 1 4 4 DG H2' H 1 2.65 . . 1 . . . A 4 DG H2' . 17409 1 39 . 1 1 4 4 DG H2'' H 1 2.71 . . 1 . . . A 4 DG H2'' . 17409 1 40 . 1 1 4 4 DG H3' H 1 5.00 . . 1 . . . A 4 DG H3' . 17409 1 41 . 1 1 4 4 DG H4' H 1 4.38 . . 1 . . . A 4 DG H4' . 17409 1 42 . 1 1 4 4 DG H8 H 1 7.91 . . 1 . . . A 4 DG H8 . 17409 1 43 . 1 1 4 4 DG C1' C 13 81.4 . . 1 . . . A 4 DG C1' . 17409 1 44 . 1 1 4 4 DG C3' C 13 76.5 . . 1 . . . A 4 DG C3' . 17409 1 45 . 1 1 4 4 DG C8 C 13 135.5 . . 1 . . . A 4 DG C8 . 17409 1 46 . 1 1 5 5 DC H1' H 1 5.43 . . 1 . . . A 5 DC H1' . 17409 1 47 . 1 1 5 5 DC H2' H 1 1.89 . . 1 . . . A 5 DC H2' . 17409 1 48 . 1 1 5 5 DC H2'' H 1 2.26 . . 1 . . . A 5 DC H2'' . 17409 1 49 . 1 1 5 5 DC H3' H 1 4.80 . . 1 . . . A 5 DC H3' . 17409 1 50 . 1 1 5 5 DC H4' H 1 4.14 . . 1 . . . A 5 DC H4' . 17409 1 51 . 1 1 5 5 DC H5 H 1 5.41 . . 1 . . . A 5 DC H5 . 17409 1 52 . 1 1 5 5 DC H6 H 1 7.33 . . 1 . . . A 5 DC H6 . 17409 1 53 . 1 1 5 5 DC H41 H 1 8.34 . . 1 . . . A 5 DC H41 . 17409 1 54 . 1 1 5 5 DC H42 H 1 6.39 . . 1 . . . A 5 DC H42 . 17409 1 55 . 1 1 5 5 DC C1' C 13 83.3 . . 1 . . . A 5 DC C1' . 17409 1 56 . 1 1 5 5 DC C3' C 13 76.1 . . 1 . . . A 5 DC C3' . 17409 1 57 . 1 1 5 5 DC C5 C 13 95.5 . . 1 . . . A 5 DC C5 . 17409 1 58 . 1 1 5 5 DC C6 C 13 139.7 . . 1 . . . A 5 DC C6 . 17409 1 59 . 1 1 6 6 DA H1' H 1 5.88 . . 1 . . . A 6 DA H1' . 17409 1 60 . 1 1 6 6 DA H2 H 1 7.24 . . 1 . . . A 6 DA H2 . 17409 1 61 . 1 1 6 6 DA H2' H 1 2.71 . . 1 . . . A 6 DA H2' . 17409 1 62 . 1 1 6 6 DA H2'' H 1 2.88 . . 1 . . . A 6 DA H2'' . 17409 1 63 . 1 1 6 6 DA H3' H 1 5.04 . . 1 . . . A 6 DA H3' . 17409 1 64 . 1 1 6 6 DA H4' H 1 4.38 . . 1 . . . A 6 DA H4' . 17409 1 65 . 1 1 6 6 DA H8 H 1 8.16 . . 1 . . . A 6 DA H8 . 17409 1 66 . 1 1 6 6 DA C1' C 13 81.7 . . 1 . . . A 6 DA C1' . 17409 1 67 . 1 1 6 6 DA C2 C 13 151.3 . . 1 . . . A 6 DA C2 . 17409 1 68 . 1 1 6 6 DA C3' C 13 76.9 . . 1 . . . A 6 DA C3' . 17409 1 69 . 1 1 6 6 DA C8 C 13 138.8 . . 1 . . . A 6 DA C8 . 17409 1 70 . 1 1 7 7 DA H1' H 1 5.80 . . 1 . . . A 7 DA H1' . 17409 1 71 . 1 1 7 7 DA H2 H 1 7.08 . . 1 . . . A 7 DA H2 . 17409 1 72 . 1 1 7 7 DA H2' H 1 2.59 . . 1 . . . A 7 DA H2' . 17409 1 73 . 1 1 7 7 DA H2'' H 1 2.81 . . 1 . . . A 7 DA H2'' . 17409 1 74 . 1 1 7 7 DA H3' H 1 5.04 . . 1 . . . A 7 DA H3' . 17409 1 75 . 1 1 7 7 DA H4' H 1 4.42 . . 1 . . . A 7 DA H4' . 17409 1 76 . 1 1 7 7 DA H8 H 1 8.03 . . 1 . . . A 7 DA H8 . 17409 1 77 . 1 1 7 7 DA C1' C 13 81.5 . . 1 . . . A 7 DA C1' . 17409 1 78 . 1 1 7 7 DA C2 C 13 151.0 . . 1 . . . A 7 DA C2 . 17409 1 79 . 1 1 7 7 DA C3' C 13 76.1 . . 1 . . . A 7 DA C3' . 17409 1 80 . 1 1 7 7 DA C8 C 13 138.1 . . 1 . . . A 7 DA C8 . 17409 1 81 . 1 1 8 8 DA H1' H 1 6.05 . . 1 . . . A 8 DA H1' . 17409 1 82 . 1 1 8 8 DA H2 H 1 7.51 . . 1 . . . A 8 DA H2 . 17409 1 83 . 1 1 8 8 DA H2' H 1 2.53 . . 1 . . . A 8 DA H2' . 17409 1 84 . 1 1 8 8 DA H2'' H 1 2.82 . . 1 . . . A 8 DA H2'' . 17409 1 85 . 1 1 8 8 DA H3' H 1 4.99 . . 1 . . . A 8 DA H3' . 17409 1 86 . 1 1 8 8 DA H4' H 1 4.43 . . 1 . . . A 8 DA H4' . 17409 1 87 . 1 1 8 8 DA H8 H 1 8.02 . . 1 . . . A 8 DA H8 . 17409 1 88 . 1 1 8 8 DA C1' C 13 81.9 . . 1 . . . A 8 DA C1' . 17409 1 89 . 1 1 8 8 DA C2 C 13 151.9 . . 1 . . . A 8 DA C2 . 17409 1 90 . 1 1 8 8 DA C3' C 13 76.6 . . 1 . . . A 8 DA C3' . 17409 1 91 . 1 1 8 8 DA C8 C 13 138.0 . . 1 . . . A 8 DA C8 . 17409 1 92 . 1 1 9 9 DC H1' H 1 5.52 . . 1 . . . A 9 DC H1' . 17409 1 93 . 1 1 9 9 DC H2' H 1 1.89 . . 1 . . . A 9 DC H2' . 17409 1 94 . 1 1 9 9 DC H2'' H 1 2.30 . . 1 . . . A 9 DC H2'' . 17409 1 95 . 1 1 9 9 DC H3' H 1 4.78 . . 1 . . . A 9 DC H3' . 17409 1 96 . 1 1 9 9 DC H4' H 1 4.11 . . 1 . . . A 9 DC H4' . 17409 1 97 . 1 1 9 9 DC H5 H 1 5.11 . . 1 . . . A 9 DC H5 . 17409 1 98 . 1 1 9 9 DC H6 H 1 7.08 . . 1 . . . A 9 DC H6 . 17409 1 99 . 1 1 9 9 DC H41 H 1 7.97 . . 1 . . . A 9 DC H41 . 17409 1 100 . 1 1 9 9 DC H42 H 1 6.36 . . 1 . . . A 9 DC H42 . 17409 1 101 . 1 1 9 9 DC C1' C 13 83.1 . . 1 . . . A 9 DC C1' . 17409 1 102 . 1 1 9 9 DC C3' C 13 74.0 . . 1 . . . A 9 DC C3' . 17409 1 103 . 1 1 9 9 DC C5 C 13 95.2 . . 1 . . . A 9 DC C5 . 17409 1 104 . 1 1 9 9 DC C6 C 13 139.0 . . 1 . . . A 9 DC C6 . 17409 1 105 . 1 1 10 10 DG H1 H 1 12.71 . . 1 . . . A 10 DG H1 . 17409 1 106 . 1 1 10 10 DG H1' H 1 5.94 . . 1 . . . A 10 DG H1' . 17409 1 107 . 1 1 10 10 DG H2' H 1 2.62 . . 1 . . . A 10 DG H2' . 17409 1 108 . 1 1 10 10 DG H2'' H 1 2.78 . . 1 . . . A 10 DG H2'' . 17409 1 109 . 1 1 10 10 DG H3' H 1 4.96 . . 1 . . . A 10 DG H3' . 17409 1 110 . 1 1 10 10 DG H4' H 1 4.36 . . 1 . . . A 10 DG H4' . 17409 1 111 . 1 1 10 10 DG H8 H 1 7.82 . . 1 . . . A 10 DG H8 . 17409 1 112 . 1 1 10 10 DG C1' C 13 82.0 . . 1 . . . A 10 DG C1' . 17409 1 113 . 1 1 10 10 DG C3' C 13 76.9 . . 1 . . . A 10 DG C3' . 17409 1 114 . 1 1 10 10 DG C8 C 13 135.5 . . 1 . . . A 10 DG C8 . 17409 1 115 . 1 1 11 11 DT H1' H 1 6.05 . . 1 . . . A 11 DT H1' . 17409 1 116 . 1 1 11 11 DT H2' H 1 2.09 . . 1 . . . A 11 DT H2' . 17409 1 117 . 1 1 11 11 DT H2'' H 1 2.47 . . 1 . . . A 11 DT H2'' . 17409 1 118 . 1 1 11 11 DT H3 H 1 13.76 . . 1 . . . A 11 DT H3 . 17409 1 119 . 1 1 11 11 DT H3' H 1 4.88 . . 1 . . . A 11 DT H3' . 17409 1 120 . 1 1 11 11 DT H4' H 1 4.23 . . 1 . . . A 11 DT H4' . 17409 1 121 . 1 1 11 11 DT H71 H 1 1.40 . . 1 . . . A 11 THY H7 . 17409 1 122 . 1 1 11 11 DT H72 H 1 1.40 . . 1 . . . A 11 THY H7 . 17409 1 123 . 1 1 11 11 DT H73 H 1 1.40 . . 1 . . . A 11 THY H7 . 17409 1 124 . 1 1 11 11 DT H6 H 1 7.26 . . 1 . . . A 11 DT H6 . 17409 1 125 . 1 1 11 11 DT C1' C 13 82.7 . . 1 . . . A 11 DT C1' . 17409 1 126 . 1 1 11 11 DT C3' C 13 75.1 . . 1 . . . A 11 DT C3' . 17409 1 127 . 1 1 11 11 DT C6 C 13 135.8 . . 1 . . . A 11 DT C6 . 17409 1 128 . 1 1 12 12 DC H1' H 1 5.72 . . 1 . . . A 12 DC H1' . 17409 1 129 . 1 1 12 12 DC H2' H 1 2.04 . . 1 . . . A 12 DC H2' . 17409 1 130 . 1 1 12 12 DC H2'' H 1 2.39 . . 1 . . . A 12 DC H2'' . 17409 1 131 . 1 1 12 12 DC H3' H 1 4.87 . . 1 . . . A 12 DC H3' . 17409 1 132 . 1 1 12 12 DC H4' H 1 4.15 . . 1 . . . A 12 DC H4' . 17409 1 133 . 1 1 12 12 DC H5 H 1 5.72 . . 1 . . . A 12 DC H5 . 17409 1 134 . 1 1 12 12 DC H6 H 1 7.51 . . 1 . . . A 12 DC H6 . 17409 1 135 . 1 1 12 12 DC H41 H 1 8.66 . . 1 . . . A 12 DC H41 . 17409 1 136 . 1 1 12 12 DC H42 H 1 7.06 . . 1 . . . A 12 DC H42 . 17409 1 137 . 1 1 12 12 DC C1' C 13 83.8 . . 1 . . . A 12 DC C1' . 17409 1 138 . 1 1 12 12 DC C3' C 13 76.5 . . 1 . . . A 12 DC C3' . 17409 1 139 . 1 1 12 12 DC C5 C 13 96.1 . . 1 . . . A 12 DC C5 . 17409 1 140 . 1 1 12 12 DC C6 C 13 141.0 . . 1 . . . A 12 DC C6 . 17409 1 141 . 1 1 13 13 DG H1' H 1 6.18 . . 1 . . . A 13 DG H1' . 17409 1 142 . 1 1 13 13 DG H2' H 1 2.66 . . 1 . . . A 13 DG H2' . 17409 1 143 . 1 1 13 13 DG H2'' H 1 2.42 . . 1 . . . A 13 DG H2'' . 17409 1 144 . 1 1 13 13 DG H3' H 1 4.71 . . 1 . . . A 13 DG H3' . 17409 1 145 . 1 1 13 13 DG H4' H 1 4.21 . . 1 . . . A 13 DG H4' . 17409 1 146 . 1 1 13 13 DG H8 H 1 7.96 . . 1 . . . A 13 DG H8 . 17409 1 147 . 1 1 13 13 DG C1' C 13 82.2 . . 1 . . . A 13 DG C1' . 17409 1 148 . 1 1 13 13 DG C3' C 13 70.6 . . 1 . . . A 13 DG C3' . 17409 1 149 . 1 1 13 13 DG C8 C 13 135.5 . . 1 . . . A 13 DG C8 . 17409 1 150 . 2 2 1 1 DC H1' H 1 5.72 . . 1 . . . B 14 DC H1' . 17409 1 151 . 2 2 1 1 DC H2' H 1 1.85 . . 1 . . . B 14 DC H2' . 17409 1 152 . 2 2 1 1 DC H2'' H 1 2.36 . . 1 . . . B 14 DC H2'' . 17409 1 153 . 2 2 1 1 DC H3' H 1 4.70 . . 1 . . . B 14 DC H3' . 17409 1 154 . 2 2 1 1 DC H4' H 1 4.08 . . 1 . . . B 14 DC H4' . 17409 1 155 . 2 2 1 1 DC H5 H 1 5.88 . . 1 . . . B 14 DC H5 . 17409 1 156 . 2 2 1 1 DC H6 H 1 7.60 . . 1 . . . B 14 DC H6 . 17409 1 157 . 2 2 1 1 DC H41 H 1 8.19 . . 1 . . . B 14 DC H41 . 17409 1 158 . 2 2 1 1 DC H42 H 1 7.06 . . 1 . . . B 14 DC H42 . 17409 1 159 . 2 2 1 1 DC C1' C 13 85.1 . . 1 . . . B 14 DC C1' . 17409 1 160 . 2 2 1 1 DC C3' C 13 75.1 . . 1 . . . B 14 DC C3' . 17409 1 161 . 2 2 1 1 DC C5 C 13 96.6 . . 1 . . . B 14 DC C5 . 17409 1 162 . 2 2 1 1 DC C6 C 13 140.3 . . 1 . . . B 14 DC C6 . 17409 1 163 . 2 2 2 2 DG H1 H 1 12.98 . . 1 . . . B 15 DG H1 . 17409 1 164 . 2 2 2 2 DG H1' H 1 5.45 . . 1 . . . B 15 DG H1' . 17409 1 165 . 2 2 2 2 DG H2' H 1 2.74 . . 1 . . . B 15 DG H2' . 17409 1 166 . 2 2 2 2 DG H2'' H 1 2.81 . . 1 . . . B 15 DG H2'' . 17409 1 167 . 2 2 2 2 DG H3' H 1 5.02 . . 1 . . . B 15 DG H3' . 17409 1 168 . 2 2 2 2 DG H4' H 1 4.33 . . 1 . . . B 15 DG H4' . 17409 1 169 . 2 2 2 2 DG H8 H 1 7.97 . . 1 . . . B 15 DG H8 . 17409 1 170 . 2 2 2 2 DG C1' C 13 81.3 . . 1 . . . B 15 DG C1' . 17409 1 171 . 2 2 2 2 DG C3' C 13 76.7 . . 1 . . . B 15 DG C3' . 17409 1 172 . 2 2 2 2 DG C8 C 13 136.4 . . 1 . . . B 15 DG C8 . 17409 1 173 . 2 2 3 3 DA H1' H 1 6.28 . . 1 . . . B 16 DA H1' . 17409 1 174 . 2 2 3 3 DA H2 H 1 7.94 . . 1 . . . B 16 DA H2 . 17409 1 175 . 2 2 3 3 DA H2' H 1 2.72 . . 1 . . . B 16 DA H2' . 17409 1 176 . 2 2 3 3 DA H2'' H 1 2.93 . . 1 . . . B 16 DA H2'' . 17409 1 177 . 2 2 3 3 DA H3' H 1 5.09 . . 1 . . . B 16 DA H3' . 17409 1 178 . 2 2 3 3 DA H4' H 1 4.50 . . 1 . . . B 16 DA H4' . 17409 1 179 . 2 2 3 3 DA H8 H 1 8.24 . . 1 . . . B 16 DA H8 . 17409 1 180 . 2 2 3 3 DA C1' C 13 82.1 . . 1 . . . B 16 DA C1' . 17409 1 181 . 2 2 3 3 DA C2 C 13 152.6 . . 1 . . . B 16 DA C2 . 17409 1 182 . 2 2 3 3 DA C3' C 13 76.9 . . 1 . . . B 16 DA C3' . 17409 1 183 . 2 2 3 3 DA C8 C 13 138.3 . . 1 . . . B 16 DA C8 . 17409 1 184 . 2 2 4 4 DC H1' H 1 5.56 . . 1 . . . B 17 DC H1' . 17409 1 185 . 2 2 4 4 DC H2' H 1 2.02 . . 1 . . . B 17 DC H2' . 17409 1 186 . 2 2 4 4 DC H2'' H 1 2.37 . . 1 . . . B 17 DC H2'' . 17409 1 187 . 2 2 4 4 DC H3' H 1 4.84 . . 1 . . . B 17 DC H3' . 17409 1 188 . 2 2 4 4 DC H4' H 1 4.19 . . 1 . . . B 17 DC H4' . 17409 1 189 . 2 2 4 4 DC H5 H 1 5.25 . . 1 . . . B 17 DC H5 . 17409 1 190 . 2 2 4 4 DC H6 H 1 7.24 . . 1 . . . B 17 DC H6 . 17409 1 191 . 2 2 4 4 DC H41 H 1 8.11 . . 1 . . . B 17 DC H41 . 17409 1 192 . 2 2 4 4 DC H42 H 1 6.47 . . 1 . . . B 17 DC H42 . 17409 1 193 . 2 2 4 4 DC C1' C 13 83.2 . . 1 . . . B 17 DC C1' . 17409 1 194 . 2 2 4 4 DC C3' C 13 74.0 . . 1 . . . B 17 DC C3' . 17409 1 195 . 2 2 4 4 DC C5 C 13 95.4 . . 1 . . . B 17 DC C5 . 17409 1 196 . 2 2 4 4 DC C6 C 13 139.3 . . 1 . . . B 17 DC C6 . 17409 1 197 . 2 2 5 5 DG H1 H 1 12.71 . . 1 . . . B 18 DG H1 . 17409 1 198 . 2 2 5 5 DG H1' H 1 6.04 . . 1 . . . B 18 DG H1' . 17409 1 199 . 2 2 5 5 DG H2' H 1 2.64 . . 1 . . . B 18 DG H2' . 17409 1 200 . 2 2 5 5 DG H2'' H 1 2.87 . . 1 . . . B 18 DG H2'' . 17409 1 201 . 2 2 5 5 DG H3' H 1 5.01 . . 1 . . . B 18 DG H3' . 17409 1 202 . 2 2 5 5 DG H4' H 1 4.42 . . 1 . . . B 18 DG H4' . 17409 1 203 . 2 2 5 5 DG H8 H 1 7.87 . . 1 . . . B 18 DG H8 . 17409 1 204 . 2 2 5 5 DG C1' C 13 82.1 . . 1 . . . B 18 DG C1' . 17409 1 205 . 2 2 5 5 DG C3' C 13 75.2 . . 1 . . . B 18 DG C3' . 17409 1 206 . 2 2 5 5 DG C8 C 13 135.7 . . 1 . . . B 18 DG C8 . 17409 1 207 . 2 2 6 6 DT C1' C 13 82.8 . . 1 . . . B 19 2L8 C1'1 . 17409 1 208 . 2 2 6 6 DT C3' C 13 78.6 . . 1 . . . B 19 2L8 C3'1 . 17409 1 209 . 2 2 6 6 DT H71 H 1 1.37 . . 1 . . . B 19 THY H7 . 17409 1 210 . 2 2 6 6 DT H72 H 1 1.37 . . 1 . . . B 19 THY H7 . 17409 1 211 . 2 2 6 6 DT H73 H 1 1.37 . . 1 . . . B 19 THY H7 . 17409 1 212 . 2 2 6 6 DT C6 C 13 135.9 . . 1 . . . B 19 2L8 C61 . 17409 1 213 . 2 2 6 6 DT H1' H 1 5.85 . . 1 . . . B 19 2L8 H11' . 17409 1 214 . 2 2 6 6 DT H2' H 1 1.71 . . 1 . . . B 19 2L8 HC2' . 17409 1 215 . 2 2 6 6 DT H2'' H 1 1.55 . . 1 . . . B 19 2L8 H12' . 17409 1 216 . 2 2 6 6 DT H3' H 1 4.54 . . 1 . . . B 19 2L8 H13' . 17409 1 217 . 2 2 6 6 DT H4' H 1 4.07 . . 1 . . . B 19 2L8 H14' . 17409 1 218 . 2 2 6 6 DT H6 H 1 7.24 . . 1 . . . B 19 2L8 H1C6 . 17409 1 219 . 2 2 6 6 DT H3 H 1 13.73 . . 1 . . . B 19 2L8 H1N3 . 17409 1 220 . 2 2 7 7 TAL C1' C 13 86.1 . . 1 . . . B 19 2L8 C1'1 . 17409 1 221 . 2 2 7 7 TAL C1A C 13 63.4 . . 1 . . . B 19 2L8 C1A . 17409 1 222 . 2 2 7 7 TAL C3' C 13 74.8 . . 1 . . . B 19 2L8 C3'1 . 17409 1 223 . 2 2 7 7 TAL C3A C 13 124.4 . . 1 . . . B 19 2L8 C3A . 17409 1 224 . 2 2 7 7 TAL C6 C 13 134.9 . . 1 . . . B 19 2L8 C61 . 17409 1 225 . 2 2 7 7 TAL C7A C 13 51.8 . . 1 . . . B 19 2L8 C7A . 17409 1 226 . 2 2 7 7 TAL H1' H 1 5.76 . . 1 . . . B 19 2L8 H11' . 17409 1 227 . 2 2 7 7 TAL H7 H 1 1.63 . . 1 . . . B 20 TAL H7 . 17409 1 228 . 2 2 7 7 TAL H2'' H 1 2.77 . . 1 . . . B 19 2L8 H12' . 17409 1 229 . 2 2 7 7 TAL H3' H 1 4.79 . . 1 . . . B 19 2L8 H13' . 17409 1 230 . 2 2 7 7 TAL H4' H 1 4.17 . . 1 . . . B 19 2L8 H14' . 17409 1 231 . 2 2 7 7 TAL H1A H 1 4.75 . . 1 . . . B 19 2L8 H1A . 17409 1 232 . 2 2 7 7 TAL H1B H 1 5.12 . . 1 . . . B 19 2L8 H1AA . 17409 1 233 . 2 2 7 7 TAL H6 H 1 7.00 . . 1 . . . B 19 2L8 H1C6 . 17409 1 234 . 2 2 7 7 TAL H7A H 1 4.68 . . 1 . . . B 19 2L8 H1C7 . 17409 1 235 . 2 2 7 7 TAL H7B H 1 5.00 . . 1 . . . B 19 2L8 H1CA . 17409 1 236 . 2 2 7 7 TAL H3 H 1 13.95 . . 1 . . . B 19 2L8 H1N3 . 17409 1 237 . 2 2 7 7 TAL H3A H 1 8.32 . . 1 . . . B 19 2L8 H3A . 17409 1 238 . 2 2 7 7 TAL H2' H 1 1.94 . . 1 . . . B 19 2L8 HC2' . 17409 1 239 . 2 2 8 8 DT H1' H 1 5.86 . . 1 . . . B 20 DT H1' . 17409 1 240 . 2 2 8 8 DT H2' H 1 2.19 . . 1 . . . B 20 DT H2' . 17409 1 241 . 2 2 8 8 DT H2'' H 1 2.55 . . 1 . . . B 20 DT H2'' . 17409 1 242 . 2 2 8 8 DT H3 H 1 13.81 . . 1 . . . B 20 DT H3 . 17409 1 243 . 2 2 8 8 DT H3' H 1 4.93 . . 1 . . . B 20 DT H3' . 17409 1 244 . 2 2 8 8 DT H4' H 1 4.23 . . 1 . . . B 20 DT H4' . 17409 1 245 . 2 2 8 8 DT H71 H 1 1.75 . . 1 . . . B 21 THY H7 . 17409 1 246 . 2 2 8 8 DT H72 H 1 1.75 . . 1 . . . B 21 THY H7 . 17409 1 247 . 2 2 8 8 DT H73 H 1 1.75 . . 1 . . . B 21 THY H7 . 17409 1 248 . 2 2 8 8 DT H6 H 1 7.49 . . 1 . . . B 20 DT H6 . 17409 1 249 . 2 2 8 8 DT C1' C 13 82.9 . . 1 . . . B 20 DT C1' . 17409 1 250 . 2 2 8 8 DT C3' C 13 74.7 . . 1 . . . B 20 DT C3' . 17409 1 251 . 2 2 8 8 DT C6 C 13 137.0 . . 1 . . . B 20 DT C6 . 17409 1 252 . 2 2 9 9 DG H1 H 1 12.61 . . 1 . . . B 21 DG H1 . 17409 1 253 . 2 2 9 9 DG H1' H 1 5.82 . . 1 . . . B 21 DG H1' . 17409 1 254 . 2 2 9 9 DG H2' H 1 2.63 . . 1 . . . B 21 DG H2' . 17409 1 255 . 2 2 9 9 DG H2'' H 1 2.69 . . 1 . . . B 21 DG H2'' . 17409 1 256 . 2 2 9 9 DG H3' H 1 5.01 . . 1 . . . B 21 DG H3' . 17409 1 257 . 2 2 9 9 DG H4' H 1 4.37 . . 1 . . . B 21 DG H4' . 17409 1 258 . 2 2 9 9 DG H8 H 1 7.90 . . 1 . . . B 21 DG H8 . 17409 1 259 . 2 2 9 9 DG C1' C 13 81.3 . . 1 . . . B 21 DG C1' . 17409 1 260 . 2 2 9 9 DG C3' C 13 76.6 . . 1 . . . B 21 DG C3' . 17409 1 261 . 2 2 9 9 DG C8 C 13 135.5 . . 1 . . . B 21 DG C8 . 17409 1 262 . 2 2 10 10 DC H1' H 1 5.49 . . 1 . . . B 22 DC H1' . 17409 1 263 . 2 2 10 10 DC H2' H 1 1.99 . . 1 . . . B 22 DC H2' . 17409 1 264 . 2 2 10 10 DC H2'' H 1 2.33 . . 1 . . . B 22 DC H2'' . 17409 1 265 . 2 2 10 10 DC H3' H 1 4.84 . . 1 . . . B 22 DC H3' . 17409 1 266 . 2 2 10 10 DC H4' H 1 4.17 . . 1 . . . B 22 DC H4' . 17409 1 267 . 2 2 10 10 DC H5 H 1 5.39 . . 1 . . . B 22 DC H5 . 17409 1 268 . 2 2 10 10 DC H6 H 1 7.38 . . 1 . . . B 22 DC H6 . 17409 1 269 . 2 2 10 10 DC H41 H 1 8.36 . . 1 . . . B 22 DC H41 . 17409 1 270 . 2 2 10 10 DC H42 H 1 6.38 . . 1 . . . B 22 DC H42 . 17409 1 271 . 2 2 10 10 DC C1' C 13 83.5 . . 1 . . . B 22 DC C1' . 17409 1 272 . 2 2 10 10 DC C3' C 13 75.3 . . 1 . . . B 22 DC C3' . 17409 1 273 . 2 2 10 10 DC C5 C 13 95.5 . . 1 . . . B 22 DC C5 . 17409 1 274 . 2 2 10 10 DC C6 C 13 139.9 . . 1 . . . B 22 DC C6 . 17409 1 275 . 2 2 11 11 DA H1' H 1 6.01 . . 1 . . . B 23 DA H1' . 17409 1 276 . 2 2 11 11 DA H2 H 1 7.69 . . 1 . . . B 23 DA H2 . 17409 1 277 . 2 2 11 11 DA H2' H 1 2.74 . . 1 . . . B 23 DA H2' . 17409 1 278 . 2 2 11 11 DA H2'' H 1 2.90 . . 1 . . . B 23 DA H2'' . 17409 1 279 . 2 2 11 11 DA H3' H 1 5.05 . . 1 . . . B 23 DA H3' . 17409 1 280 . 2 2 11 11 DA H4' H 1 4.39 . . 1 . . . B 23 DA H4' . 17409 1 281 . 2 2 11 11 DA H8 H 1 8.19 . . 1 . . . B 23 DA H8 . 17409 1 282 . 2 2 11 11 DA C1' C 13 82.1 . . 1 . . . B 23 DA C1' . 17409 1 283 . 2 2 11 11 DA C2 C 13 151.5 . . 1 . . . B 23 DA C2 . 17409 1 284 . 2 2 11 11 DA C3' C 13 77.0 . . 1 . . . B 23 DA C3' . 17409 1 285 . 2 2 11 11 DA C8 C 13 138.8 . . 1 . . . B 23 DA C8 . 17409 1 286 . 2 2 12 12 DG H1 H 1 12.98 . . 1 . . . B 24 DG H1 . 17409 1 287 . 2 2 12 12 DG H1' H 1 5.82 . . 1 . . . B 24 DG H1' . 17409 1 288 . 2 2 12 12 DG H2' H 1 2.48 . . 1 . . . B 24 DG H2' . 17409 1 289 . 2 2 12 12 DG H2'' H 1 2.66 . . 1 . . . B 24 DG H2'' . 17409 1 290 . 2 2 12 12 DG H3' H 1 4.97 . . 1 . . . B 24 DG H3' . 17409 1 291 . 2 2 12 12 DG H4' H 1 4.38 . . 1 . . . B 24 DG H4' . 17409 1 292 . 2 2 12 12 DG H8 H 1 7.68 . . 1 . . . B 24 DG H8 . 17409 1 293 . 2 2 12 12 DG C1' C 13 81.2 . . 1 . . . B 24 DG C1' . 17409 1 294 . 2 2 12 12 DG C3' C 13 75.0 . . 1 . . . B 24 DG C3' . 17409 1 295 . 2 2 12 12 DG C8 C 13 134.5 . . 1 . . . B 24 DG C8 . 17409 1 296 . 2 2 13 13 DC H1' H 1 6.11 . . 1 . . . B 25 DC H1' . 17409 1 297 . 2 2 13 13 DC H2' H 1 2.16 . . 1 . . . B 25 DC H2' . 17409 1 298 . 2 2 13 13 DC H2'' H 1 2.23 . . 1 . . . B 25 DC H2'' . 17409 1 299 . 2 2 13 13 DC H3' H 1 4.47 . . 1 . . . B 25 DC H3' . 17409 1 300 . 2 2 13 13 DC H4' H 1 4.05 . . 1 . . . B 25 DC H4' . 17409 1 301 . 2 2 13 13 DC H5 H 1 5.23 . . 1 . . . B 25 DC H5 . 17409 1 302 . 2 2 13 13 DC H6 H 1 7.33 . . 1 . . . B 25 DC H6 . 17409 1 303 . 2 2 13 13 DC C1' C 13 84.0 . . 1 . . . B 25 DC C1' . 17409 1 304 . 2 2 13 13 DC C3' C 13 68.8 . . 1 . . . B 25 DC C3' . 17409 1 305 . 2 2 13 13 DC C5 C 13 95.0 . . 1 . . . B 25 DC C5 . 17409 1 306 . 2 2 13 13 DC C6 C 13 140.2 . . 1 . . . B 25 DC C6 . 17409 1 stop_ save_