data_34722 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34722 _Entry.Title ; Structure of a parallel G-quadruplex with a snapback loop ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-31 _Entry.Accession_date 2022-03-31 _Entry.Last_release_date 2022-04-27 _Entry.Original_release_date 2022-04-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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. Jana J. . . . 34722 2 Y. Vianney Y. M. . . 34722 3 N. Schroeder N. . . . 34722 4 K. Weisz K. . . . 34722 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34722 G-quadruplex . 34722 parallel . 34722 'snapback loop' . 34722 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34722 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 34722 '1H chemical shifts' 148 34722 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 . . 2022-10-27 2022-03-31 update BMRB 'update entry citation' 34722 1 . . 2022-06-09 2022-03-31 original author 'original release' 34722 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7ZEM 'BMRB Entry Tracking System' 34722 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34722 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35758626 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Guiding the folding of G-quadruplexes through loop residue interactions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acid Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 50 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 7161 _Citation.Page_last 7175 _Citation.Year 2022 _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. Jana J. . . . 34722 1 2 Y. Vianney Y. M. . . 34722 1 3 N. Schroeder N. . . . 34722 1 4 K. Weisz K. . . . 34722 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34722 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*(DT5)P*GP*GP*CP*TP*AP*GP*GP*GP*TP*CP*AP*GP*GP*GP*TP*GP*GP*GP*TP*CP*AP*(DG3))-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 unit_1 1 $entity_1 A A yes . . . . . . 34722 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34722 _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 ; XGGCTAGGGTCAGGGTGGGT CAG ; _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 23 _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 7153.664 _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 . THM . 34722 1 2 . DG . 34722 1 3 . DG . 34722 1 4 . DC . 34722 1 5 . DT . 34722 1 6 . DA . 34722 1 7 . DG . 34722 1 8 . DG . 34722 1 9 . DG . 34722 1 10 . DT . 34722 1 11 . DC . 34722 1 12 . DA . 34722 1 13 . DG . 34722 1 14 . DG . 34722 1 15 . DG . 34722 1 16 . DT . 34722 1 17 . DG . 34722 1 18 . DG . 34722 1 19 . DG . 34722 1 20 . DT . 34722 1 21 . DC . 34722 1 22 . DA . 34722 1 23 . DG . 34722 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 . THM 1 1 34722 1 . DG 2 2 34722 1 . DG 3 3 34722 1 . DC 4 4 34722 1 . DT 5 5 34722 1 . DA 6 6 34722 1 . DG 7 7 34722 1 . DG 8 8 34722 1 . DG 9 9 34722 1 . DT 10 10 34722 1 . DC 11 11 34722 1 . DA 12 12 34722 1 . DG 13 13 34722 1 . DG 14 14 34722 1 . DG 15 15 34722 1 . DT 16 16 34722 1 . DG 17 17 34722 1 . DG 18 18 34722 1 . DG 19 19 34722 1 . DT 20 20 34722 1 . DC 21 21 34722 1 . DA 22 22 34722 1 . DG 23 23 34722 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 34722 _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 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34722 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 34722 _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' . . . . . . . . . . . . . . . . 34722 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_THM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_THM _Chem_comp.Entry_ID 34722 _Chem_comp.ID THM _Chem_comp.Provenance PDB _Chem_comp.Name THYMIDINE _Chem_comp.Type 'DNA OH 5 PRIME TERMINUS' _Chem_comp.BMRB_code THM _Chem_comp.PDB_code THM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code THM _Chem_comp.Number_atoms_all 31 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 _Chem_comp.Mon_nstd_flag no _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 "DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE" _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H14 N2 O5' _Chem_comp.Formula_weight 242.229 _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 1KIM _Chem_comp.Processing_site EBI _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)C2CC(C(O2)CO)O SMILES 'OpenEye OEToolkits' 1.5.0 34722 THM CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34722 THM CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 34722 THM CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O SMILES CACTVS 3.341 34722 THM IQFYYKKMVGJFEH-XLPZGREQSA-N InChIKey InChI 1.03 34722 THM InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 InChI InChI 1.03 34722 THM O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO SMILES ACDLabs 10.04 34722 THM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34722 THM thymidine 'SYSTEMATIC NAME' ACDLabs 10.04 34722 THM 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' O5' O5* . O . . N 0 . . . 1 N N . . . . 17.080 . 94.434 . 44.011 . 2.274 -0.724 -3.790 1 . 34722 THM C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 16.780 . 95.210 . 45.165 . 1.208 0.202 -3.574 2 . 34722 THM C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 17.626 . 96.447 . 45.302 . 0.116 -0.463 -2.735 3 . 34722 THM O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 18.982 . 96.128 . 45.630 . 0.600 -0.760 -1.406 4 . 34722 THM C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 17.760 . 97.332 . 44.178 . -1.055 0.519 -2.484 5 . 34722 THM O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 18.323 . 98.514 . 44.657 . -1.993 0.481 -3.562 6 . 34722 THM C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 18.903 . 96.738 . 43.506 . -1.681 -0.046 -1.186 7 . 34722 THM C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 19.875 . 96.449 . 44.597 . -0.554 -0.889 -0.560 8 . 34722 THM N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 20.731 . 95.216 . 44.411 . -0.246 -0.391 0.782 9 . 34722 THM C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 22.075 . 95.429 . 44.582 . 0.165 0.879 0.943 10 . 34722 THM O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 22.533 . 96.539 . 44.822 . 0.278 1.600 -0.029 11 . 34722 THM N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 22.877 . 94.370 . 44.420 . 0.454 1.363 2.165 12 . 34722 THM C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 22.432 . 93.082 . 44.088 . 0.329 0.578 3.254 13 . 34722 THM O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 23.259 . 92.155 . 43.945 . 0.590 1.015 4.360 14 . 34722 THM C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 20.989 . 92.899 . 43.924 . -0.098 -0.762 3.099 15 . 34722 THM C5M C5M C5M C5M . C . . N 0 . . . 1 N N . . . . 20.433 . 91.458 . 43.577 . -0.241 -1.662 4.299 16 . 34722 THM C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 20.205 . 93.954 . 44.081 . -0.382 -1.222 1.861 17 . 34722 THM HO5' HO5' HO5' *HO5 . H . . N 0 . . . 0 N N . . . . 16.545 . 93.653 . 43.924 . 2.939 -0.266 -4.322 18 . 34722 THM H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 15.696 . 95.470 . 45.192 . 0.792 0.508 -4.534 19 . 34722 THM H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 16.845 . 94.585 . 46.086 . 1.588 1.077 -3.047 20 . 34722 THM H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 17.039 . 96.972 . 46.091 . -0.241 -1.370 -3.222 21 . 34722 THM H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 16.814 . 97.484 . 43.606 . -0.686 1.532 -2.328 22 . 34722 THM HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 18.411 . 99.099 . 43.913 . -2.738 1.040 -3.303 23 . 34722 THM H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 N N . . . . 18.649 . 95.852 . 42.877 . -2.542 -0.673 -1.420 24 . 34722 THM H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 N N . . . . 19.319 . 97.362 . 42.681 . -1.969 0.764 -0.517 25 . 34722 THM H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 20.593 . 97.293 . 44.715 . -0.859 -1.934 -0.506 26 . 34722 THM HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 23.871 . 94.552 . 44.555 . 0.750 2.281 2.263 27 . 34722 THM HM51 HM51 HM51 1HM5 . H . . N 0 . . . 0 N N . . . . 19.333 . 91.318 . 43.452 . 0.031 -1.112 5.200 28 . 34722 THM HM52 HM52 HM52 2HM5 . H . . N 0 . . . 0 N N . . . . 20.948 . 91.085 . 42.661 . -1.275 -1.999 4.378 29 . 34722 THM HM53 HM53 HM53 3HM5 . H . . N 0 . . . 0 N N . . . . 20.801 . 90.736 . 44.343 . 0.414 -2.525 4.186 30 . 34722 THM H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 19.124 . 93.783 . 43.938 . -0.713 -2.240 1.723 31 . 34722 THM 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' N N 1 . 34722 THM 2 . SING O5' HO5' N N 2 . 34722 THM 3 . SING C5' C4' N N 3 . 34722 THM 4 . SING C5' H5'1 N N 4 . 34722 THM 5 . SING C5' H5'2 N N 5 . 34722 THM 6 . SING C4' O4' N N 6 . 34722 THM 7 . SING C4' C3' N N 7 . 34722 THM 8 . SING C4' H4' N N 8 . 34722 THM 9 . SING O4' C1' N N 9 . 34722 THM 10 . SING C3' O3' N N 10 . 34722 THM 11 . SING C3' C2' N N 11 . 34722 THM 12 . SING C3' H3' N N 12 . 34722 THM 13 . SING O3' HO3' N N 13 . 34722 THM 14 . SING C2' C1' N N 14 . 34722 THM 15 . SING C2' H2'1 N N 15 . 34722 THM 16 . SING C2' H2'2 N N 16 . 34722 THM 17 . SING C1' N1 N N 17 . 34722 THM 18 . SING C1' H1' N N 18 . 34722 THM 19 . SING N1 C2 N N 19 . 34722 THM 20 . SING N1 C6 N N 20 . 34722 THM 21 . DOUB C2 O2 N N 21 . 34722 THM 22 . SING C2 N3 N N 22 . 34722 THM 23 . SING N3 C4 N N 23 . 34722 THM 24 . SING N3 HN3 N N 24 . 34722 THM 25 . DOUB C4 O4 N N 25 . 34722 THM 26 . SING C4 C5 N N 26 . 34722 THM 27 . SING C5 C5M N N 27 . 34722 THM 28 . DOUB C5 C6 N N 28 . 34722 THM 29 . SING C5M HM51 N N 29 . 34722 THM 30 . SING C5M HM52 N N 30 . 34722 THM 31 . SING C5M HM53 N N 31 . 34722 THM 32 . SING C6 H6 N N 32 . 34722 THM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34722 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM DNA, 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 'natural abundance' . . 1 $entity_1 . . 0.3 . . mM . . . . 34722 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 34722 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 10 . mM 34722 1 pH 7.0 . pH 34722 1 pressure 1 . atm 34722 1 temperature 303 . K 34722 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34722 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version 16 _Software.DOI . _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' . . 34722 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34722 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34722 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.0.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34722 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34722 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34722 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34722 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34722 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34722 _Software.ID 4 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34722 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34722 4 'peak picking' . 34722 4 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 34722 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 34722 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NEO' . 600 . . . 34722 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 34722 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34722 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34722 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34722 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 34722 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Referenced to water - considering temperature dependent chemical shift' 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 C 13 DSS protons . . . . ppm 4.73 internal indirect 0.25144953 . . . . . 34722 1 H 1 TSP protons . . . . ppm 4.73 internal indirect 1 . . . . . 34722 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 34722 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-13C HSQC aromatic' . . . 34722 1 2 '2D 1H-1H NOESY' . . . 34722 1 3 '2D 1H-1H COSY' . . . 34722 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 THM H1' H 1 5.881 0.004 . 1 . . 327 . A 1 THM H1' . 34722 1 2 . 1 . 1 1 1 THM H2' H 1 2.251 0.004 . 1 . . 325 . A 1 THM H2'1 . 34722 1 3 . 1 . 1 1 1 THM H2'' H 1 2.470 0.003 . 1 . . 326 . A 1 THM H2'2 . 34722 1 4 . 1 . 1 1 1 THM H3' H 1 4.739 0.003 . 1 . . 463 . A 1 THM H3' . 34722 1 5 . 1 . 1 1 1 THM H6 H 1 7.432 0.002 . 1 . . 324 . A 1 THM H6 . 34722 1 6 . 1 . 1 1 1 THM H71 H 1 1.431 0.002 . 1 . . 328 . A 1 THM HM51 . 34722 1 7 . 1 . 1 1 1 THM H72 H 1 1.431 0.002 . 1 . . 328 . A 1 THM HM52 . 34722 1 8 . 1 . 1 1 1 THM H73 H 1 1.431 0.002 . 1 . . 328 . A 1 THM HM53 . 34722 1 9 . 1 . 1 1 1 THM C6 C 13 139.522 . . 1 . . 427 . A 1 THM C6 . 34722 1 10 . 1 . 1 2 2 DG H1 H 1 11.526 0.003 . 1 . . 385 . A 2 DG H1 . 34722 1 11 . 1 . 1 2 2 DG H1' H 1 6.115 0.003 . 1 . . 332 . A 2 DG H1' . 34722 1 12 . 1 . 1 2 2 DG H2' H 1 2.700 0.002 . 1 . . 330 . A 2 DG H2' . 34722 1 13 . 1 . 1 2 2 DG H2'' H 1 2.985 0.004 . 1 . . 331 . A 2 DG H2'' . 34722 1 14 . 1 . 1 2 2 DG H3' H 1 5.009 0.001 . 1 . . 464 . A 2 DG H3' . 34722 1 15 . 1 . 1 2 2 DG H8 H 1 8.046 0.002 . 1 . . 329 . A 2 DG H8 . 34722 1 16 . 1 . 1 2 2 DG C8 C 13 138.409 . . 1 . . 373 . A 2 DG C8 . 34722 1 17 . 1 . 1 3 3 DG H1 H 1 11.164 0.001 . 1 . . 381 . A 3 DG H1 . 34722 1 18 . 1 . 1 3 3 DG H1' H 1 6.033 0.004 . 1 . . 339 . A 3 DG H1' . 34722 1 19 . 1 . 1 3 3 DG H2' H 1 2.817 0.002 . 1 . . 340 . A 3 DG H2' . 34722 1 20 . 1 . 1 3 3 DG H2'' H 1 2.570 0.002 . 1 . . 343 . A 3 DG H2'' . 34722 1 21 . 1 . 1 3 3 DG H3' H 1 5.094 0.002 . 1 . . 466 . A 3 DG H3' . 34722 1 22 . 1 . 1 3 3 DG H8 H 1 7.856 0.002 . 1 . . 335 . A 3 DG H8 . 34722 1 23 . 1 . 1 3 3 DG C8 C 13 137.500 . . 1 . . 376 . A 3 DG C8 . 34722 1 24 . 1 . 1 4 4 DC H1' H 1 6.405 0.003 . 1 . . 413 . A 4 DC H1' . 34722 1 25 . 1 . 1 4 4 DC H2' H 1 2.345 0.003 . 1 . . 415 . A 4 DC H2' . 34722 1 26 . 1 . 1 4 4 DC H2'' H 1 2.632 0.001 . 1 . . 416 . A 4 DC H2'' . 34722 1 27 . 1 . 1 4 4 DC H3' H 1 4.782 0.0 . 1 . . 467 . A 4 DC H3' . 34722 1 28 . 1 . 1 4 4 DC H5 H 1 6.205 . . 1 . . 414 . A 4 DC H5 . 34722 1 29 . 1 . 1 4 4 DC H6 H 1 8.000 0.001 . 1 . . 411 . A 4 DC H6 . 34722 1 30 . 1 . 1 4 4 DC C6 C 13 144.398 . . 1 . . 412 . A 4 DC C6 . 34722 1 31 . 1 . 1 5 5 DT H1' H 1 6.460 0.003 . 1 . . 419 . A 5 DT H1' . 34722 1 32 . 1 . 1 5 5 DT H2' H 1 2.490 0.001 . 1 . . 444 . A 5 DT H2' . 34722 1 33 . 1 . 1 5 5 DT H2'' H 1 2.568 0.007 . 1 . . 445 . A 5 DT H2'' . 34722 1 34 . 1 . 1 5 5 DT H3' H 1 4.952 0.003 . 1 . . 468 . A 5 DT H3' . 34722 1 35 . 1 . 1 5 5 DT H6 H 1 7.791 0.001 . 1 . . 417 . A 5 DT H6 . 34722 1 36 . 1 . 1 5 5 DT H71 H 1 2.028 . . 1 . . 418 . A 5 DT H71 . 34722 1 37 . 1 . 1 5 5 DT H72 H 1 2.028 . . 1 . . 418 . A 5 DT H72 . 34722 1 38 . 1 . 1 5 5 DT H73 H 1 2.028 . . 1 . . 418 . A 5 DT H73 . 34722 1 39 . 1 . 1 5 5 DT C6 C 13 140.163 . . 1 . . 423 . A 5 DT C6 . 34722 1 40 . 1 . 1 6 6 DA H1' H 1 6.091 0.002 . 1 . . 421 . A 6 DA H1' . 34722 1 41 . 1 . 1 6 6 DA H2 H 1 7.827 0.002 . 1 . . 434 . A 6 DA H2 . 34722 1 42 . 1 . 1 6 6 DA H2' H 1 2.664 0.004 . 1 . . 457 . A 6 DA H2' . 34722 1 43 . 1 . 1 6 6 DA H2'' H 1 2.737 0.004 . 1 . . 456 . A 6 DA H2'' . 34722 1 44 . 1 . 1 6 6 DA H3' H 1 4.960 0.0 . 1 . . 469 . A 6 DA H3' . 34722 1 45 . 1 . 1 6 6 DA H8 H 1 8.108 0.003 . 1 . . 420 . A 6 DA H8 . 34722 1 46 . 1 . 1 6 6 DA C2 C 13 154.765 . . 1 . . 435 . A 6 DA C2 . 34722 1 47 . 1 . 1 6 6 DA C8 C 13 142.149 . . 1 . . 422 . A 6 DA C8 . 34722 1 48 . 1 . 1 7 7 DG H1 H 1 11.582 0.002 . 1 . . 360 . A 7 DG H1 . 34722 1 49 . 1 . 1 7 7 DG H1' H 1 6.030 0.007 . 1 . . 388 . A 7 DG H1' . 34722 1 50 . 1 . 1 7 7 DG H2' H 1 2.719 0.003 . 1 . . 452 . A 7 DG H2' . 34722 1 51 . 1 . 1 7 7 DG H2'' H 1 2.896 0.002 . 1 . . 451 . A 7 DG H2'' . 34722 1 52 . 1 . 1 7 7 DG H3' H 1 5.001 0.001 . 1 . . 474 . A 7 DG H3' . 34722 1 53 . 1 . 1 7 7 DG H8 H 1 7.800 0.001 . 1 . . 384 . A 7 DG H8 . 34722 1 54 . 1 . 1 7 7 DG C8 C 13 137.571 . . 1 . . 397 . A 7 DG C8 . 34722 1 55 . 1 . 1 8 8 DG H1 H 1 11.396 0.004 . 1 . . 361 . A 8 DG H1 . 34722 1 56 . 1 . 1 8 8 DG H1' H 1 6.032 0.009 . 1 . . 391 . A 8 DG H1' . 34722 1 57 . 1 . 1 8 8 DG H2' H 1 2.719 0.002 . 1 . . 455 . A 8 DG H2' . 34722 1 58 . 1 . 1 8 8 DG H2'' H 1 2.563 0.003 . 1 . . 454 . A 8 DG H2'' . 34722 1 59 . 1 . 1 8 8 DG H3' H 1 4.882 0.001 . 1 . . 473 . A 8 DG H3' . 34722 1 60 . 1 . 1 8 8 DG H8 H 1 7.589 0.001 . 1 . . 453 . A 8 DG H8 . 34722 1 61 . 1 . 1 8 8 DG C8 C 13 137.175 . . 1 . . 429 . A 8 DG C8 . 34722 1 62 . 1 . 1 9 9 DG H1 H 1 10.606 0.004 . 1 . . 369 . A 9 DG H1 . 34722 1 63 . 1 . 1 9 9 DG H1' H 1 6.306 0.005 . 1 . . 390 . A 9 DG H1' . 34722 1 64 . 1 . 1 9 9 DG H2' H 1 2.618 0.005 . 1 . . 442 . A 9 DG H2' . 34722 1 65 . 1 . 1 9 9 DG H2'' H 1 2.618 0.006 . 1 . . 443 . A 9 DG H2'' . 34722 1 66 . 1 . 1 9 9 DG H3' H 1 4.987 0.002 . 1 . . 472 . A 9 DG H3' . 34722 1 67 . 1 . 1 9 9 DG H8 H 1 7.801 0.001 . 1 . . 389 . A 9 DG H8 . 34722 1 68 . 1 . 1 9 9 DG C8 C 13 137.979 . . 1 . . 396 . A 9 DG C8 . 34722 1 69 . 1 . 1 10 10 DT H1' H 1 6.329 0.004 . 1 . . 399 . A 10 DT H1' . 34722 1 70 . 1 . 1 10 10 DT H2' H 1 2.539 0.001 . 1 . . 407 . A 10 DT H2' . 34722 1 71 . 1 . 1 10 10 DT H2'' H 1 2.538 0.002 . 1 . . 406 . A 10 DT H2'' . 34722 1 72 . 1 . 1 10 10 DT H3' H 1 4.912 0.005 . 1 . . 475 . A 10 DT H3' . 34722 1 73 . 1 . 1 10 10 DT H6 H 1 7.700 0.001 . 1 . . 398 . A 10 DT H6 . 34722 1 74 . 1 . 1 10 10 DT H71 H 1 1.998 0.001 . 1 . . 405 . A 10 DT H71 . 34722 1 75 . 1 . 1 10 10 DT H72 H 1 1.998 0.001 . 1 . . 405 . A 10 DT H72 . 34722 1 76 . 1 . 1 10 10 DT H73 H 1 1.998 0.001 . 1 . . 405 . A 10 DT H73 . 34722 1 77 . 1 . 1 10 10 DT C6 C 13 140.290 . . 1 . . 424 . A 10 DT C6 . 34722 1 78 . 1 . 1 11 11 DC H1' H 1 6.180 0.006 . 1 . . 403 . A 11 DC H1' . 34722 1 79 . 1 . 1 11 11 DC H2' H 1 2.047 0.005 . 1 . . 402 . A 11 DC H2' . 34722 1 80 . 1 . 1 11 11 DC H2'' H 1 2.446 0.003 . 1 . . 404 . A 11 DC H2'' . 34722 1 81 . 1 . 1 11 11 DC H3' H 1 4.806 0.001 . 1 . . 476 . A 11 DC H3' . 34722 1 82 . 1 . 1 11 11 DC H5 H 1 6.114 0.002 . 1 . . 401 . A 11 DC H5 . 34722 1 83 . 1 . 1 11 11 DC H6 H 1 7.815 0.003 . 1 . . 400 . A 11 DC H6 . 34722 1 84 . 1 . 1 11 11 DC C6 C 13 144.153 . . 1 . . 409 . A 11 DC C6 . 34722 1 85 . 1 . 1 12 12 DA H1' H 1 6.501 0.005 . 1 . . 353 . A 12 DA H1' . 34722 1 86 . 1 . 1 12 12 DA H2 H 1 8.233 0.005 . 1 . . 359 . A 12 DA H2 . 34722 1 87 . 1 . 1 12 12 DA H2' H 1 2.915 0.004 . 1 . . 354 . A 12 DA H2' . 34722 1 88 . 1 . 1 12 12 DA H2'' H 1 2.809 0.003 . 1 . . 355 . A 12 DA H2'' . 34722 1 89 . 1 . 1 12 12 DA H3' H 1 5.105 0.005 . 1 . . 471 . A 12 DA H3' . 34722 1 90 . 1 . 1 12 12 DA H8 H 1 8.451 0.001 . 1 . . 352 . A 12 DA H8 . 34722 1 91 . 1 . 1 12 12 DA C2 C 13 155.408 . . 1 . . 433 . A 12 DA C2 . 34722 1 92 . 1 . 1 12 12 DA C8 C 13 142.663 . . 1 . . 408 . A 12 DA C8 . 34722 1 93 . 1 . 1 13 13 DG H1 H 1 11.938 0.003 . 1 . . 318 . A 13 DG H1 . 34722 1 94 . 1 . 1 13 13 DG H1' H 1 6.157 0.003 . 1 . . 351 . A 13 DG H1' . 34722 1 95 . 1 . 1 13 13 DG H2' H 1 2.683 0.003 . 1 . . 357 . A 13 DG H2' . 34722 1 96 . 1 . 1 13 13 DG H2'' H 1 2.993 0.003 . 1 . . 356 . A 13 DG H2'' . 34722 1 97 . 1 . 1 13 13 DG H3' H 1 5.003 0.002 . 1 . . 470 . A 13 DG H3' . 34722 1 98 . 1 . 1 13 13 DG H8 H 1 8.093 0.002 . 1 . . 350 . A 13 DG H8 . 34722 1 99 . 1 . 1 13 13 DG C8 C 13 138.396 . . 1 . . 371 . A 13 DG C8 . 34722 1 100 . 1 . 1 14 14 DG H1 H 1 11.271 0.003 . 1 . . 316 . A 14 DG H1 . 34722 1 101 . 1 . 1 14 14 DG H1' H 1 6.165 0.003 . 1 . . 365 . A 14 DG H1' . 34722 1 102 . 1 . 1 14 14 DG H2' H 1 2.678 0.002 . 1 . . 368 . A 14 DG H2' . 34722 1 103 . 1 . 1 14 14 DG H2'' H 1 2.950 0.002 . 1 . . 362 . A 14 DG H2'' . 34722 1 104 . 1 . 1 14 14 DG H3' H 1 5.025 0.002 . 1 . . 477 . A 14 DG H3' . 34722 1 105 . 1 . 1 14 14 DG H8 H 1 7.744 0.001 . 1 . . 358 . A 14 DG H8 . 34722 1 106 . 1 . 1 14 14 DG C8 C 13 137.603 . . 1 . . 375 . A 14 DG C8 . 34722 1 107 . 1 . 1 15 15 DG H1 H 1 11.056 0.003 . 1 . . 315 . A 15 DG H1 . 34722 1 108 . 1 . 1 15 15 DG H1' H 1 6.469 0.004 . 1 . . 364 . A 15 DG H1' . 34722 1 109 . 1 . 1 15 15 DG H2' H 1 2.758 0.004 . 1 . . 366 . A 15 DG H2' . 34722 1 110 . 1 . 1 15 15 DG H2'' H 1 2.599 0.002 . 1 . . 367 . A 15 DG H2'' . 34722 1 111 . 1 . 1 15 15 DG H3' H 1 5.136 0.001 . 1 . . 478 . A 15 DG H3' . 34722 1 112 . 1 . 1 15 15 DG H8 H 1 7.830 0.001 . 1 . . 363 . A 15 DG H8 . 34722 1 113 . 1 . 1 15 15 DG C8 C 13 137.443 . . 1 . . 379 . A 15 DG C8 . 34722 1 114 . 1 . 1 16 16 DT H1' H 1 6.516 0.003 . 1 . . 437 . A 16 DT H1' . 34722 1 115 . 1 . 1 16 16 DT H2' H 1 2.459 0.002 . 1 . . 439 . A 16 DT H2' . 34722 1 116 . 1 . 1 16 16 DT H2'' H 1 2.685 0.002 . 1 . . 440 . A 16 DT H2'' . 34722 1 117 . 1 . 1 16 16 DT H3' H 1 5.116 0.003 . 1 . . 479 . A 16 DT H3' . 34722 1 118 . 1 . 1 16 16 DT H6 H 1 7.858 0.001 . 1 . . 425 . A 16 DT H6 . 34722 1 119 . 1 . 1 16 16 DT H71 H 1 1.982 . . 1 . . 438 . A 16 DT H71 . 34722 1 120 . 1 . 1 16 16 DT H72 H 1 1.982 . . 1 . . 438 . A 16 DT H72 . 34722 1 121 . 1 . 1 16 16 DT H73 H 1 1.982 . . 1 . . 438 . A 16 DT H73 . 34722 1 122 . 1 . 1 16 16 DT C6 C 13 139.923 . . 1 . . 426 . A 16 DT C6 . 34722 1 123 . 1 . 1 17 17 DG H1 H 1 11.825 0.002 . 1 . . 333 . A 17 DG H1 . 34722 1 124 . 1 . 1 17 17 DG H1' H 1 6.133 0.004 . 1 . . 319 . A 17 DG H1' . 34722 1 125 . 1 . 1 17 17 DG H2' H 1 2.433 0.002 . 1 . . 321 . A 17 DG H2' . 34722 1 126 . 1 . 1 17 17 DG H2'' H 1 2.944 0.001 . 1 . . 320 . A 17 DG H2'' . 34722 1 127 . 1 . 1 17 17 DG H3' H 1 5.152 0.002 . 1 . . 465 . A 17 DG H3' . 34722 1 128 . 1 . 1 17 17 DG H8 H 1 8.052 0.003 . 1 . . 317 . A 17 DG H8 . 34722 1 129 . 1 . 1 17 17 DG C8 C 13 138.085 . . 1 . . 372 . A 17 DG C8 . 34722 1 130 . 1 . 1 18 18 DG H1 H 1 11.355 0.003 . 1 . . 334 . A 18 DG H1 . 34722 1 131 . 1 . 1 18 18 DG H1' H 1 6.073 0.003 . 1 . . 313 . A 18 DG H1' . 34722 1 132 . 1 . 1 18 18 DG H2' H 1 2.706 0.005 . 1 . . 322 . A 18 DG H2' . 34722 1 133 . 1 . 1 18 18 DG H2'' H 1 2.683 0.004 . 1 . . 323 . A 18 DG H2'' . 34722 1 134 . 1 . 1 18 18 DG H3' H 1 5.083 0.002 . 1 . . 480 . A 18 DG H3' . 34722 1 135 . 1 . 1 18 18 DG H8 H 1 7.877 0.001 . 1 . . 314 . A 18 DG H8 . 34722 1 136 . 1 . 1 18 18 DG C8 C 13 138.054 . . 1 . . 374 . A 18 DG C8 . 34722 1 137 . 1 . 1 19 19 DG H1 H 1 11.170 0.004 . 1 . . 337 . A 19 DG H1 . 34722 1 138 . 1 . 1 19 19 DG H1' H 1 6.175 0.004 . 1 . . 310 . A 19 DG H1' . 34722 1 139 . 1 . 1 19 19 DG H2' H 1 2.560 0.002 . 1 . . 307 . A 19 DG H2' . 34722 1 140 . 1 . 1 19 19 DG H2'' H 1 2.909 0.002 . 1 . . 308 . A 19 DG H2'' . 34722 1 141 . 1 . 1 19 19 DG H3' H 1 4.954 0.002 . 1 . . 459 . A 19 DG H3' . 34722 1 142 . 1 . 1 19 19 DG H8 H 1 7.538 0.001 . 1 . . 311 . A 19 DG H8 . 34722 1 143 . 1 . 1 19 19 DG C8 C 13 136.504 . . 1 . . 378 . A 19 DG C8 . 34722 1 144 . 1 . 1 20 20 DT H1' H 1 5.854 0.005 . 1 . . 309 . A 20 DT H1' . 34722 1 145 . 1 . 1 20 20 DT H2' H 1 1.989 0.003 . 1 . . 305 . A 20 DT H2' . 34722 1 146 . 1 . 1 20 20 DT H2'' H 1 2.320 0.003 . 1 . . 306 . A 20 DT H2'' . 34722 1 147 . 1 . 1 20 20 DT H3' H 1 4.685 0.002 . 1 . . 458 . A 20 DT H3' . 34722 1 148 . 1 . 1 20 20 DT H6 H 1 7.135 0.002 . 1 . . 303 . A 20 DT H6 . 34722 1 149 . 1 . 1 20 20 DT H71 H 1 1.606 0.002 . 1 . . 304 . A 20 DT H71 . 34722 1 150 . 1 . 1 20 20 DT H72 H 1 1.606 0.002 . 1 . . 304 . A 20 DT H72 . 34722 1 151 . 1 . 1 20 20 DT H73 H 1 1.606 0.002 . 1 . . 304 . A 20 DT H73 . 34722 1 152 . 1 . 1 20 20 DT C6 C 13 138.210 . . 1 . . 428 . A 20 DT C6 . 34722 1 153 . 1 . 1 21 21 DC H1' H 1 5.629 0.004 . 1 . . 346 . A 21 DC H1' . 34722 1 154 . 1 . 1 21 21 DC H2' H 1 1.711 0.004 . 1 . . 446 . A 21 DC H2' . 34722 1 155 . 1 . 1 21 21 DC H2'' H 1 2.321 0.004 . 1 . . 447 . A 21 DC H2'' . 34722 1 156 . 1 . 1 21 21 DC H3' H 1 4.683 0.002 . 1 . . 460 . A 21 DC H3' . 34722 1 157 . 1 . 1 21 21 DC H5 H 1 5.879 . . 1 . . 347 . A 21 DC H5 . 34722 1 158 . 1 . 1 21 21 DC H6 H 1 7.619 0.004 . 1 . . 345 . A 21 DC H6 . 34722 1 159 . 1 . 1 21 21 DC C6 C 13 144.108 . . 1 . . 410 . A 21 DC C6 . 34722 1 160 . 1 . 1 22 22 DA H1' H 1 5.865 0.004 . 1 . . 432 . A 22 DA H1' . 34722 1 161 . 1 . 1 22 22 DA H2 H 1 7.319 0.001 . 1 . . 344 . A 22 DA H2 . 34722 1 162 . 1 . 1 22 22 DA H2' H 1 2.888 0.005 . 1 . . 448 . A 22 DA H2' . 34722 1 163 . 1 . 1 22 22 DA H2'' H 1 1.848 0.003 . 1 . . 449 . A 22 DA H2'' . 34722 1 164 . 1 . 1 22 22 DA H3' H 1 4.510 0.004 . 1 . . 461 . A 22 DA H3' . 34722 1 165 . 1 . 1 22 22 DA H8 H 1 7.617 0.002 . 1 . . 430 . A 22 DA H8 . 34722 1 166 . 1 . 1 22 22 DA C2 C 13 152.809 . . 1 . . 436 . A 22 DA C2 . 34722 1 167 . 1 . 1 22 22 DA C8 C 13 140.483 . . 1 . . 431 . A 22 DA C8 . 34722 1 168 . 1 . 1 23 23 DG H1 H 1 10.586 0.003 . 1 . . 392 . A 23 DG H1 . 34722 1 169 . 1 . 1 23 23 DG H1' H 1 6.362 0.004 . 1 . . 302 . A 23 DG H1' . 34722 1 170 . 1 . 1 23 23 DG H2' H 1 3.322 0.003 . 1 . . 341 . A 23 DG H2' . 34722 1 171 . 1 . 1 23 23 DG H2'' H 1 2.628 0.003 . 1 . . 342 . A 23 DG H2'' . 34722 1 172 . 1 . 1 23 23 DG H3' H 1 4.843 0.001 . 1 . . 462 . A 23 DG H3' . 34722 1 173 . 1 . 1 23 23 DG H8 H 1 7.549 0.002 . 1 . . 301 . A 23 DG H8 . 34722 1 174 . 1 . 1 23 23 DG C8 C 13 140.212 . . 1 . . 377 . A 23 DG C8 . 34722 1 stop_ save_