data_34071 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34071 _Entry.Title ; 2'F-ANA/DNA Chimeric TBA Quadruplex structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-12-02 _Entry.Accession_date 2016-12-02 _Entry.Last_release_date 2017-01-25 _Entry.Original_release_date 2017-01-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 J. Lietard J. . . . 34071 2 H. 'Abou Assi' H. . . . 34071 3 I. Gomez-Pinto I. . . . 34071 4 C. Gonzalez C. . . . 34071 5 M. Somoza M. M. . . 34071 6 M. Damha M. J. . . 34071 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID "2'F-ANA/DNA TBA Structure" . 34071 'Structure from MOLMOL' . 34071 dna . 34071 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34071 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 146 34071 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 . . 2017-06-27 2017-01-25 update BMRB 'update entry citation' 34071 1 . . 2017-01-26 2017-01-25 original author 'original release' 34071 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5MJX 'BMRB Entry Tracking System' 34071 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34071 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1093/nar/gkw1357 _Citation.PubMed_ID 28100695 _Citation.Full_citation . _Citation.Title ; Mapping the affinity landscape of Thrombin-binding aptamers on 2'F-ANA/DNA chimeric G-Quadruplex microarrays. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 4 _Citation.Journal_ASTM NARHAD _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD 0389 _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 1619 _Citation.Page_last 1632 _Citation.Year 2017 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Lietard J. . . . 34071 1 2 H. 'Abou Assi' H. . . . 34071 1 3 I. Gomez-Pinto I. . . . 34071 1 4 C. Gonzalez C. . . . 34071 1 5 M. Somoza M. M. . . 34071 1 6 M. Damha M. J. . . 34071 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34071 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*GP*GP*(FT)P*TP*GP*GP*TP*GP*TP*GP*GP*TP*TP*GP*G)-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 . _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 entity_1 1 $entity_1 A A yes . . . . . . 34071 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34071 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGXTGGTGTGGTTGG ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4761.042 _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 . 34071 1 2 . DG . 34071 1 3 . TAF . 34071 1 4 . DT . 34071 1 5 . DG . 34071 1 6 . DG . 34071 1 7 . DT . 34071 1 8 . DG . 34071 1 9 . DT . 34071 1 10 . DG . 34071 1 11 . DG . 34071 1 12 . DT . 34071 1 13 . DT . 34071 1 14 . DG . 34071 1 15 . DG . 34071 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 34071 1 . DG 2 2 34071 1 . TAF 3 3 34071 1 . DT 4 4 34071 1 . DG 5 5 34071 1 . DG 6 6 34071 1 . DT 7 7 34071 1 . DG 8 8 34071 1 . DT 9 9 34071 1 . DG 10 10 34071 1 . DG 11 11 34071 1 . DT 12 12 34071 1 . DT 13 13 34071 1 . DG 14 14 34071 1 . DG 15 15 34071 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 34071 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 organism . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34071 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 34071 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34071 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TAF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TAF _Chem_comp.Entry_ID 34071 _Chem_comp.ID TAF _Chem_comp.Provenance PDB _Chem_comp.Name "2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE-5'-PHOSPHATE" _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code TAF _Chem_comp.PDB_code TAF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TAF _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 22 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14FN2O8P/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3H2,1H3,(H,12,15,16)(H2,17,18,19)/t5-,6+,7-,9-/m1/s1 ; _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 DT _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 'C10 H14 F N2 O8 P' _Chem_comp.Formula_weight 340.199 _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 1DPN _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)F SMILES 'OpenEye OEToolkits' 1.5.0 34071 TAF CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34071 TAF CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 34071 TAF CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C(=O)NC1=O SMILES CACTVS 3.341 34071 TAF ; InChI=1S/C10H14FN2O8P/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3H2,1H3,(H,12,15,16)(H2,17,18,19)/t5-,6+,7-,9-/m1/s1 ; InChI InChI 1.03 34071 TAF O=C1NC(=O)N(C=C1C)C2OC(C(O)C2F)COP(=O)(O)O SMILES ACDLabs 10.04 34071 TAF XJQFIHYTCPKUTK-JVZYCSMKSA-N InChIKey InChI 1.03 34071 TAF 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-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione 'SYSTEMATIC NAME' ACDLabs 10.04 34071 TAF '[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34071 TAF stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P P P P . P . . N 0 . . . 1 no no . . . . 16.567 . -6.604 . 20.853 . 1.102 -0.016 -4.239 1 . 34071 TAF OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 17.890 . -6.814 . 20.163 . 2.366 -0.833 -4.812 2 . 34071 TAF OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 15.972 . -7.648 . 21.693 . -0.047 0.049 -5.363 3 . 34071 TAF OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 15.540 . -6.189 . 19.682 . 1.523 1.356 -3.882 4 . 34071 TAF O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 16.628 . -5.295 . 21.783 . 0.531 -0.760 -2.930 5 . 34071 TAF N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 13.841 . -2.402 . 24.115 . -0.168 -0.411 2.211 6 . 34071 TAF C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 13.234 . -3.641 . 24.088 . 0.057 -1.284 3.240 7 . 34071 TAF C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 13.160 . -1.295 . 24.577 . 0.328 0.838 2.251 8 . 34071 TAF O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 13.645 . -0.190 . 24.633 . 0.114 1.598 1.326 9 . 34071 TAF N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 11.864 . -1.536 . 24.932 . 1.056 1.260 3.301 10 . 34071 TAF C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 11.186 . -2.728 . 24.884 . 1.298 0.431 4.337 11 . 34071 TAF O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 10.018 . -2.755 . 25.226 . 1.957 0.811 5.288 12 . 34071 TAF C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 11.968 . -3.867 . 24.466 . 0.786 -0.888 4.305 13 . 34071 TAF C5M C5M C5M C5M . C . . N 0 . . . 1 no no . . . . 11.296 . -5.212 . 24.440 . 1.044 -1.835 5.448 14 . 34071 TAF F2' F2' F2' F2* . F . . N 0 . . . 1 no no . . . . 15.859 . -3.761 . 25.214 . -1.958 1.327 1.453 15 . 34071 TAF C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . 16.330 . -2.704 . 24.518 . -2.188 0.075 0.873 16 . 34071 TAF C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 16.993 . -4.049 . 21.138 . -0.582 0.008 -2.471 17 . 34071 TAF C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 16.727 . -2.952 . 22.138 . -1.174 -0.647 -1.222 18 . 34071 TAF O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 15.321 . -2.930 . 22.376 . -0.195 -0.684 -0.161 19 . 34071 TAF C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 15.262 . -2.194 . 23.727 . -0.958 -0.841 1.054 20 . 34071 TAF C3' C3' C3' C3* . C . . R 0 . . . 1 no no . . . . 17.377 . -3.116 . 23.520 . -2.332 0.207 -0.661 21 . 34071 TAF O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 18.543 . -2.304 . 23.529 . -3.592 -0.310 -1.093 22 . 34071 TAF HOP1 HOP1 HOP1 1HOP . H . . N 0 . . . 0 no no . . . . 18.275 . -6.137 . 19.618 . 2.677 -0.356 -5.593 23 . 34071 TAF HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 15.137 . -7.515 . 22.128 . -0.293 -0.863 -5.567 24 . 34071 TAF H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 13.804 . -4.517 . 23.737 . -0.344 -2.286 3.199 25 . 34071 TAF H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 11.340 . -0.730 . 25.273 . 1.407 2.164 3.315 26 . 34071 TAF H71 H71 H71 1H5M . H . . N 0 . . . 1 no no . . . . 10.242 . -5.400 . 24.754 . 1.646 -1.334 6.207 27 . 34071 TAF H72 H72 H72 2H5M . H . . N 0 . . . 1 no no . . . . 11.398 . -5.604 . 23.401 . 0.095 -2.146 5.885 28 . 34071 TAF H73 H73 H73 3H5M . H . . N 0 . . . 1 no no . . . . 11.938 . -5.906 . 25.030 . 1.579 -2.711 5.080 29 . 34071 TAF H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 16.749 . -1.976 . 25.251 . -3.078 -0.385 1.301 30 . 34071 TAF H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 18.037 . -4.044 . 20.746 . -1.340 0.052 -3.253 31 . 34071 TAF H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 16.477 . -3.890 . 20.162 . -0.251 1.018 -2.229 32 . 34071 TAF H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 17.161 . -2.030 . 21.684 . -1.523 -1.654 -1.452 33 . 34071 TAF H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 15.449 . -1.097 . 23.795 . -1.272 -1.878 1.174 34 . 34071 TAF H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 17.702 . -4.152 . 23.770 . -2.222 1.247 -0.968 35 . 34071 TAF HO'3 HO'3 HO'3 3HO* . H . . N 0 . . . 0 no no . . . . 19.204 . -2.564 . 22.898 . -4.274 0.260 -0.713 36 . 34071 TAF stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING P OP1 no N 1 . 34071 TAF 2 . SING P OP2 no N 2 . 34071 TAF 3 . DOUB P OP3 no N 3 . 34071 TAF 4 . SING P O5' no N 4 . 34071 TAF 5 . SING OP1 HOP1 no N 5 . 34071 TAF 6 . SING OP2 HOP2 no N 6 . 34071 TAF 7 . SING O5' C5' no N 7 . 34071 TAF 8 . SING N1 C6 no N 8 . 34071 TAF 9 . SING N1 C2 no N 9 . 34071 TAF 10 . SING N1 C1' no N 10 . 34071 TAF 11 . DOUB C6 C5 no N 11 . 34071 TAF 12 . SING C6 H6 no N 12 . 34071 TAF 13 . DOUB C2 O2 no N 13 . 34071 TAF 14 . SING C2 N3 no N 14 . 34071 TAF 15 . SING N3 C4 no N 15 . 34071 TAF 16 . SING N3 H3 no N 16 . 34071 TAF 17 . DOUB C4 O4 no N 17 . 34071 TAF 18 . SING C4 C5 no N 18 . 34071 TAF 19 . SING C5 C5M no N 19 . 34071 TAF 20 . SING C5M H71 no N 20 . 34071 TAF 21 . SING C5M H72 no N 21 . 34071 TAF 22 . SING C5M H73 no N 22 . 34071 TAF 23 . SING F2' C2' no N 23 . 34071 TAF 24 . SING C2' C1' no N 24 . 34071 TAF 25 . SING C2' C3' no N 25 . 34071 TAF 26 . SING C2' H2' no N 26 . 34071 TAF 27 . SING C5' C4' no N 27 . 34071 TAF 28 . SING C5' H5' no N 28 . 34071 TAF 29 . SING C5' H5'' no N 29 . 34071 TAF 30 . SING C4' O4' no N 30 . 34071 TAF 31 . SING C4' C3' no N 31 . 34071 TAF 32 . SING C4' H4' no N 32 . 34071 TAF 33 . SING O4' C1' no N 33 . 34071 TAF 34 . SING C1' H1' no N 34 . 34071 TAF 35 . SING C3' O3' no N 35 . 34071 TAF 36 . SING C3' H3' no N 36 . 34071 TAF 37 . SING O3' HO'3 no N 37 . 34071 TAF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34071 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details "1.0 mg/mL DNA (5'-D(*GP*GP*(FT)P*TP*GP*GP*TP*GP*TP*GP*GP*TP*TP*GP*G)-3'), 90% H2O/10% D2O" _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 (5'-D(*GP*GP*(FT)P*TP*GP*GP*TP*GP*TP*GP*GP*TP*TP*GP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1.0 . . mg/mL . . . . 34071 1 2 NaPi 'natural abundance' . . . . . . 10 . . mM . . . . 34071 1 3 KCl 'natural abundance' . . . . . . 25 . . mM . . . . 34071 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34071 _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' 35 . mM 34071 1 pH 7.0 . pH 34071 1 pressure 1 . atm 34071 1 temperature 279.6 . K 34071 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34071 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34071 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34071 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34071 _Software.ID 2 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 34071 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34071 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34071 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34071 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34071 3 'peak picking' 34071 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34071 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34071 _NMR_spectrometer.ID 2 _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 34071 _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_1 Bruker AVANCE . 800 . . . 34071 1 2 NMR_spectrometer_2 Bruker AVANCE . 600 . . . 34071 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 34071 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34071 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34071 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34071 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34071 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 34071 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34071 _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 $chem_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 1H-1H NOESY' . . . 34071 1 2 '2D DQF-COSY' . . . 34071 1 3 '2D 1H-1H TOCSY' . . . 34071 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DG H1 H 1 12.120 0.027 . . . . . A 1 DG H1 . 34071 1 2 . 1 1 1 1 DG H1' H 1 6.090 0.017 . . . . . A 1 DG H1' . 34071 1 3 . 1 1 1 1 DG H2' H 1 3.000 0.010 . . . . . A 1 DG H2' . 34071 1 4 . 1 1 1 1 DG H2'' H 1 3.000 0.000 . . . . . A 1 DG H2'' . 34071 1 5 . 1 1 1 1 DG H3' H 1 5.000 0.002 . . . . . A 1 DG H3' . 34071 1 6 . 1 1 1 1 DG H4' H 1 4.420 0.010 . . . . . A 1 DG H4' . 34071 1 7 . 1 1 1 1 DG H5' H 1 4.290 0.000 . . . . . A 1 DG H5' . 34071 1 8 . 1 1 1 1 DG H5'' H 1 4.290 0.000 . . . . . A 1 DG H5'' . 34071 1 9 . 1 1 1 1 DG H8 H 1 7.410 0.025 . . . . . A 1 DG H8 . 34071 1 10 . 1 1 2 2 DG H1 H 1 12.210 0.000 . . . . . A 2 DG H1 . 34071 1 11 . 1 1 2 2 DG H1' H 1 6.030 0.017 . . . . . A 2 DG H1' . 34071 1 12 . 1 1 2 2 DG H2' H 1 3.110 0.029 . . . . . A 2 DG H2' . 34071 1 13 . 1 1 2 2 DG H2'' H 1 2.310 0.021 . . . . . A 2 DG H2'' . 34071 1 14 . 1 1 2 2 DG H3' H 1 5.210 0.026 . . . . . A 2 DG H3' . 34071 1 15 . 1 1 2 2 DG H4' H 1 4.420 0.008 . . . . . A 2 DG H4' . 34071 1 16 . 1 1 2 2 DG H5' H 1 4.280 0.000 . . . . . A 2 DG H5' . 34071 1 17 . 1 1 2 2 DG H5'' H 1 4.280 0.000 . . . . . A 2 DG H5'' . 34071 1 18 . 1 1 2 2 DG H8 H 1 8.220 0.025 . . . . . A 2 DG H8 . 34071 1 19 . 1 1 3 3 TAF H1' H 1 6.290 0.017 . . . . . A 3 TAF H1' . 34071 1 20 . 1 1 3 3 TAF H2'' H 1 5.620 0.020 . . . . . A 3 TAF H2'' . 34071 1 21 . 1 1 3 3 TAF H3 H 1 11.390 0.000 . . . . . A 3 TAF H3 . 34071 1 22 . 1 1 3 3 TAF H3' H 1 4.970 0.019 . . . . . A 3 TAF H3' . 34071 1 23 . 1 1 3 3 TAF H4' H 1 4.270 0.020 . . . . . A 3 TAF H4' . 34071 1 24 . 1 1 3 3 TAF H6 H 1 8.020 0.014 . . . . . A 3 TAF H6 . 34071 1 25 . 1 1 3 3 TAF H71 H 1 2.030 0.021 . . . . . A 3 TAF H71 . 34071 1 26 . 1 1 3 3 TAF H72 H 1 2.030 0.021 . . . . . A 3 TAF H72 . 34071 1 27 . 1 1 3 3 TAF H73 H 1 2.030 0.021 . . . . . A 3 TAF H73 . 34071 1 28 . 1 1 4 4 DT H1' H 1 5.990 0.033 . . . . . A 4 DT H1' . 34071 1 29 . 1 1 4 4 DT H2' H 1 1.930 0.015 . . . . . A 4 DT H2' . 34071 1 30 . 1 1 4 4 DT H2'' H 1 2.660 0.021 . . . . . A 4 DT H2'' . 34071 1 31 . 1 1 4 4 DT H3 H 1 11.330 0.025 . . . . . A 4 DT H3 . 34071 1 32 . 1 1 4 4 DT H3' H 1 4.880 0.009 . . . . . A 4 DT H3' . 34071 1 33 . 1 1 4 4 DT H4' H 1 4.295 0.003 . . . . . A 4 DT H4' . 34071 1 34 . 1 1 4 4 DT H5' H 1 3.960 0.020 . . . . . A 4 DT H5' . 34071 1 35 . 1 1 4 4 DT H5'' H 1 3.960 0.000 . . . . . A 4 DT H5'' . 34071 1 36 . 1 1 4 4 DT H6 H 1 6.980 0.093 . . . . . A 4 DT H6 . 34071 1 37 . 1 1 4 4 DT H71 H 1 0.870 0.017 . . . . . A 4 DT H71 . 34071 1 38 . 1 1 4 4 DT H72 H 1 0.870 0.017 . . . . . A 4 DT H72 . 34071 1 39 . 1 1 4 4 DT H73 H 1 0.870 0.017 . . . . . A 4 DT H73 . 34071 1 40 . 1 1 5 5 DG H1 H 1 12.270 0.019 . . . . . A 5 DG H1 . 34071 1 41 . 1 1 5 5 DG H1' H 1 6.045 0.006 . . . . . A 5 DG H1' . 34071 1 42 . 1 1 5 5 DG H2' H 1 3.340 0.011 . . . . . A 5 DG H2' . 34071 1 43 . 1 1 5 5 DG H2'' H 1 2.920 0.006 . . . . . A 5 DG H2'' . 34071 1 44 . 1 1 5 5 DG H3' H 1 4.872 0.006 . . . . . A 5 DG H3' . 34071 1 45 . 1 1 5 5 DG H4' H 1 4.420 0.004 . . . . . A 5 DG H4' . 34071 1 46 . 1 1 5 5 DG H5' H 1 4.290 0.007 . . . . . A 5 DG H5' . 34071 1 47 . 1 1 5 5 DG H5'' H 1 4.290 0.015 . . . . . A 5 DG H5'' . 34071 1 48 . 1 1 5 5 DG H8 H 1 7.460 0.011 . . . . . A 5 DG H8 . 34071 1 49 . 1 1 6 6 DG H1 H 1 12.210 0.019 . . . . . A 6 DG H1 . 34071 1 50 . 1 1 6 6 DG H1' H 1 5.950 0.019 . . . . . A 6 DG H1' . 34071 1 51 . 1 1 6 6 DG H2' H 1 2.800 0.015 . . . . . A 6 DG H2' . 34071 1 52 . 1 1 6 6 DG H2'' H 1 2.610 0.004 . . . . . A 6 DG H2'' . 34071 1 53 . 1 1 6 6 DG H3' H 1 5.130 0.006 . . . . . A 6 DG H3' . 34071 1 54 . 1 1 6 6 DG H4' H 1 4.440 0.015 . . . . . A 6 DG H4' . 34071 1 55 . 1 1 6 6 DG H5' H 1 4.290 0.005 . . . . . A 6 DG H5' . 34071 1 56 . 1 1 6 6 DG H5'' H 1 4.240 0.002 . . . . . A 6 DG H5'' . 34071 1 57 . 1 1 6 6 DG H8 H 1 7.690 0.011 . . . . . A 6 DG H8 . 34071 1 58 . 1 1 7 7 DT H1' H 1 6.490 0.010 . . . . . A 7 DT H1' . 34071 1 59 . 1 1 7 7 DT H2' H 1 2.515 0.005 . . . . . A 7 DT H2' . 34071 1 60 . 1 1 7 7 DT H2'' H 1 2.623 0.011 . . . . . A 7 DT H2'' . 34071 1 61 . 1 1 7 7 DT H3 H 1 11.330 0.000 . . . . . A 7 DT H3 . 34071 1 62 . 1 1 7 7 DT H3' H 1 4.862 0.003 . . . . . A 7 DT H3' . 34071 1 63 . 1 1 7 7 DT H4' H 1 4.444 0.014 . . . . . A 7 DT H4' . 34071 1 64 . 1 1 7 7 DT H5' H 1 4.300 0.024 . . . . . A 7 DT H5' . 34071 1 65 . 1 1 7 7 DT H5'' H 1 4.240 0.002 . . . . . A 7 DT H5'' . 34071 1 66 . 1 1 7 7 DT H6 H 1 7.934 0.006 . . . . . A 7 DT H6 . 34071 1 67 . 1 1 7 7 DT H71 H 1 1.980 0.006 . . . . . A 7 DT H71 . 34071 1 68 . 1 1 7 7 DT H72 H 1 1.980 0.006 . . . . . A 7 DT H72 . 34071 1 69 . 1 1 7 7 DT H73 H 1 1.980 0.006 . . . . . A 7 DT H73 . 34071 1 70 . 1 1 8 8 DG H1 H 1 10.714 0.000 . . . . . A 8 DG H1 . 34071 1 71 . 1 1 8 8 DG H1' H 1 5.775 0.020 . . . . . A 8 DG H1' . 34071 1 72 . 1 1 8 8 DG H2' H 1 1.995 0.027 . . . . . A 8 DG H2' . 34071 1 73 . 1 1 8 8 DG H2'' H 1 2.329 0.009 . . . . . A 8 DG H2'' . 34071 1 74 . 1 1 8 8 DG H3' H 1 4.786 0.006 . . . . . A 8 DG H3' . 34071 1 75 . 1 1 8 8 DG H4' H 1 3.988 0.015 . . . . . A 8 DG H4' . 34071 1 76 . 1 1 8 8 DG H5' H 1 4.120 0.009 . . . . . A 8 DG H5' . 34071 1 77 . 1 1 8 8 DG H5'' H 1 4.120 0.013 . . . . . A 8 DG H5'' . 34071 1 78 . 1 1 8 8 DG H8 H 1 7.479 0.028 . . . . . A 8 DG H8 . 34071 1 79 . 1 1 9 9 DT H1' H 1 5.830 0.017 . . . . . A 9 DT H1' . 34071 1 80 . 1 1 9 9 DT H2' H 1 1.980 0.006 . . . . . A 9 DT H2' . 34071 1 81 . 1 1 9 9 DT H2'' H 1 2.420 0.022 . . . . . A 9 DT H2'' . 34071 1 82 . 1 1 9 9 DT H3 H 1 10.760 0.018 . . . . . A 9 DT H3 . 34071 1 83 . 1 1 9 9 DT H3' H 1 4.640 0.009 . . . . . A 9 DT H3' . 34071 1 84 . 1 1 9 9 DT H4' H 1 3.790 0.015 . . . . . A 9 DT H4' . 34071 1 85 . 1 1 9 9 DT H5' H 1 3.030 0.010 . . . . . A 9 DT H5' . 34071 1 86 . 1 1 9 9 DT H5'' H 1 3.570 0.028 . . . . . A 9 DT H5'' . 34071 1 87 . 1 1 9 9 DT H6 H 1 7.271 0.008 . . . . . A 9 DT H6 . 34071 1 88 . 1 1 9 9 DT H71 H 1 1.810 0.016 . . . . . A 9 DT H71 . 34071 1 89 . 1 1 9 9 DT H72 H 1 1.810 0.016 . . . . . A 9 DT H72 . 34071 1 90 . 1 1 9 9 DT H73 H 1 1.810 0.016 . . . . . A 9 DT H73 . 34071 1 91 . 1 1 10 10 DG H1 H 1 11.950 0.007 . . . . . A 10 DG H1 . 34071 1 92 . 1 1 10 10 DG H1' H 1 6.070 0.010 . . . . . A 10 DG H1' . 34071 1 93 . 1 1 10 10 DG H2' H 1 3.740 0.015 . . . . . A 10 DG H2' . 34071 1 94 . 1 1 10 10 DG H2'' H 1 2.930 0.009 . . . . . A 10 DG H2'' . 34071 1 95 . 1 1 10 10 DG H3' H 1 4.928 0.005 . . . . . A 10 DG H3' . 34071 1 96 . 1 1 10 10 DG H4' H 1 4.340 0.011 . . . . . A 10 DG H4' . 34071 1 97 . 1 1 10 10 DG H8 H 1 7.451 0.020 . . . . . A 10 DG H8 . 34071 1 98 . 1 1 11 11 DG H1 H 1 12.110 0.014 . . . . . A 11 DG H1 . 34071 1 99 . 1 1 11 11 DG H1' H 1 6.030 0.010 . . . . . A 11 DG H1' . 34071 1 100 . 1 1 11 11 DG H2' H 1 2.990 0.010 . . . . . A 11 DG H2' . 34071 1 101 . 1 1 11 11 DG H2'' H 1 2.320 0.010 . . . . . A 11 DG H2'' . 34071 1 102 . 1 1 11 11 DG H3' H 1 5.150 0.008 . . . . . A 11 DG H3' . 34071 1 103 . 1 1 11 11 DG H4' H 1 4.410 0.006 . . . . . A 11 DG H4' . 34071 1 104 . 1 1 11 11 DG H5' H 1 4.330 0.010 . . . . . A 11 DG H5' . 34071 1 105 . 1 1 11 11 DG H5'' H 1 4.330 0.004 . . . . . A 11 DG H5'' . 34071 1 106 . 1 1 11 11 DG H8 H 1 8.220 0.012 . . . . . A 11 DG H8 . 34071 1 107 . 1 1 12 12 DT H1' H 1 6.170 0.029 . . . . . A 12 DT H1' . 34071 1 108 . 1 1 12 12 DT H2' H 1 2.240 0.013 . . . . . A 12 DT H2' . 34071 1 109 . 1 1 12 12 DT H2'' H 1 2.610 0.012 . . . . . A 12 DT H2'' . 34071 1 110 . 1 1 12 12 DT H3 H 1 11.390 0.002 . . . . . A 12 DT H3 . 34071 1 111 . 1 1 12 12 DT H3' H 1 4.920 0.044 . . . . . A 12 DT H3' . 34071 1 112 . 1 1 12 12 DT H4' H 1 4.260 0.025 . . . . . A 12 DT H4' . 34071 1 113 . 1 1 12 12 DT H6 H 1 7.920 0.012 . . . . . A 12 DT H6 . 34071 1 114 . 1 1 12 12 DT H71 H 1 1.990 0.011 . . . . . A 12 DT H71 . 34071 1 115 . 1 1 12 12 DT H72 H 1 1.990 0.011 . . . . . A 12 DT H72 . 34071 1 116 . 1 1 12 12 DT H73 H 1 1.990 0.011 . . . . . A 12 DT H73 . 34071 1 117 . 1 1 13 13 DT H1' H 1 6.100 0.008 . . . . . A 13 DT H1' . 34071 1 118 . 1 1 13 13 DT H2' H 1 2.060 0.010 . . . . . A 13 DT H2' . 34071 1 119 . 1 1 13 13 DT H2'' H 1 2.741 0.007 . . . . . A 13 DT H2'' . 34071 1 120 . 1 1 13 13 DT H3 H 1 11.331 0.017 . . . . . A 13 DT H3 . 34071 1 121 . 1 1 13 13 DT H3' H 1 4.920 0.007 . . . . . A 13 DT H3' . 34071 1 122 . 1 1 13 13 DT H4' H 1 4.290 0.007 . . . . . A 13 DT H4' . 34071 1 123 . 1 1 13 13 DT H5' H 1 3.932 0.002 . . . . . A 13 DT H5' . 34071 1 124 . 1 1 13 13 DT H5'' H 1 4.240 0.010 . . . . . A 13 DT H5'' . 34071 1 125 . 1 1 13 13 DT H6 H 1 7.200 0.050 . . . . . A 13 DT H6 . 34071 1 126 . 1 1 13 13 DT H71 H 1 0.940 0.019 . . . . . A 13 DT H71 . 34071 1 127 . 1 1 13 13 DT H72 H 1 0.940 0.019 . . . . . A 13 DT H72 . 34071 1 128 . 1 1 13 13 DT H73 H 1 0.940 0.019 . . . . . A 13 DT H73 . 34071 1 129 . 1 1 14 14 DG H1 H 1 12.181 0.006 . . . . . A 14 DG H1 . 34071 1 130 . 1 1 14 14 DG H1' H 1 6.090 0.020 . . . . . A 14 DG H1' . 34071 1 131 . 1 1 14 14 DG H2' H 1 3.500 0.007 . . . . . A 14 DG H2' . 34071 1 132 . 1 1 14 14 DG H2'' H 1 2.980 0.012 . . . . . A 14 DG H2'' . 34071 1 133 . 1 1 14 14 DG H3' H 1 4.930 0.003 . . . . . A 14 DG H3' . 34071 1 134 . 1 1 14 14 DG H4' H 1 4.440 0.018 . . . . . A 14 DG H4' . 34071 1 135 . 1 1 14 14 DG H5' H 1 4.280 0.000 . . . . . A 14 DG H5' . 34071 1 136 . 1 1 14 14 DG H5'' H 1 4.280 0.000 . . . . . A 14 DG H5'' . 34071 1 137 . 1 1 14 14 DG H8 H 1 7.485 0.005 . . . . . A 14 DG H8 . 34071 1 138 . 1 1 15 15 DG H1 H 1 12.350 0.014 . . . . . A 15 DG H1 . 34071 1 139 . 1 1 15 15 DG H1' H 1 6.160 0.018 . . . . . A 15 DG H1' . 34071 1 140 . 1 1 15 15 DG H2' H 1 2.700 0.000 . . . . . A 15 DG H2' . 34071 1 141 . 1 1 15 15 DG H2'' H 1 2.450 0.017 . . . . . A 15 DG H2'' . 34071 1 142 . 1 1 15 15 DG H3' H 1 4.810 0.004 . . . . . A 15 DG H3' . 34071 1 143 . 1 1 15 15 DG H4' H 1 4.280 0.012 . . . . . A 15 DG H4' . 34071 1 144 . 1 1 15 15 DG H5' H 1 4.190 0.000 . . . . . A 15 DG H5' . 34071 1 145 . 1 1 15 15 DG H5'' H 1 4.190 0.000 . . . . . A 15 DG H5'' . 34071 1 146 . 1 1 15 15 DG H8 H 1 8.090 0.009 . . . . . A 15 DG H8 . 34071 1 stop_ save_