data_34881 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34881 _Entry.Title ; A quadruplex-duplex hybrid with a three-layered chair G-quadruplex topology ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-11-22 _Entry.Accession_date 2023-11-22 _Entry.Last_release_date 2024-03-05 _Entry.Original_release_date 2024-03-05 _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 Y. Vianney Y. M. . . 34881 2 K. Weisz K. . . . 34881 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '(2+2) antiparallel topology' . 34881 DNA . 34881 G-quadruplex . 34881 'quadruplex-duplex hybrid' . 34881 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34881 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 36 34881 '1H chemical shifts' 219 34881 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 . . 2024-03-14 2023-11-22 update BMRB 'update entry citation' 34881 1 . . 2024-03-07 2023-11-22 original author 'original release' 34881 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8R6G 'BMRB Entry Tracking System' 34881 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34881 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38477454 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural Differences at Quadruplex-Duplex Interfaces Enable Ligand-Induced Topological Transitions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Adv. Sci. (Weinh)' _Citation.Journal_name_full 'Advanced science (Weinheim, Baden-Wurttemberg, Germany)' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2198-3844 _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 e2309891 _Citation.Page_last e2309891 _Citation.Year 2024 _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 Y. Vianney Y. M. . . 34881 1 2 D. Dierks D. . . . 34881 1 3 K. Weisz K. . . . 34881 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34881 _Assembly.ID 1 _Assembly.Name 'DNA (33-MER)' _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 . . . . . . 34881 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34881 _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 ; GGGCGCGAAGCATTCGCGGG GTTAGGGTTXGXG ; _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 33 _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 10468.545 _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 . 34881 1 2 . DG . 34881 1 3 . DG . 34881 1 4 . DC . 34881 1 5 . DG . 34881 1 6 . DC . 34881 1 7 . DG . 34881 1 8 . DA . 34881 1 9 . DA . 34881 1 10 . DG . 34881 1 11 . DC . 34881 1 12 . DA . 34881 1 13 . DT . 34881 1 14 . DT . 34881 1 15 . DC . 34881 1 16 . DG . 34881 1 17 . DC . 34881 1 18 . DG . 34881 1 19 . DG . 34881 1 20 . DG . 34881 1 21 . DG . 34881 1 22 . DT . 34881 1 23 . DT . 34881 1 24 . DA . 34881 1 25 . DG . 34881 1 26 . DG . 34881 1 27 . DG . 34881 1 28 . DT . 34881 1 29 . DT . 34881 1 30 . A1H3G . 34881 1 31 . DG . 34881 1 32 . BGM . 34881 1 33 . DG . 34881 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 34881 1 . DG 2 2 34881 1 . DG 3 3 34881 1 . DC 4 4 34881 1 . DG 5 5 34881 1 . DC 6 6 34881 1 . DG 7 7 34881 1 . DA 8 8 34881 1 . DA 9 9 34881 1 . DG 10 10 34881 1 . DC 11 11 34881 1 . DA 12 12 34881 1 . DT 13 13 34881 1 . DT 14 14 34881 1 . DC 15 15 34881 1 . DG 16 16 34881 1 . DC 17 17 34881 1 . DG 18 18 34881 1 . DG 19 19 34881 1 . DG 20 20 34881 1 . DG 21 21 34881 1 . DT 22 22 34881 1 . DT 23 23 34881 1 . DA 24 24 34881 1 . DG 25 25 34881 1 . DG 26 26 34881 1 . DG 27 27 34881 1 . DT 28 28 34881 1 . DT 29 29 34881 1 . A1H3G 30 30 34881 1 . DG 31 31 34881 1 . BGM 32 32 34881 1 . DG 33 33 34881 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 34881 _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 . . . . . . . . . . . . . 34881 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 34881 _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' . . . . . . . . . . . . . . . . 34881 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_A1H3G _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A1H3G _Chem_comp.Entry_ID 34881 _Chem_comp.ID A1H3G _Chem_comp.Provenance . _Chem_comp.Name "2'-DEOXYADENOSINE-5'-MONOPHOSPHATE (protonated at N1)" _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code A1H3G _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C10 H15 N5 O6 P 1' _Chem_comp.Formula_weight 332.230 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 . N1 . . N . . N . . . . . yes . . . . . . . . . . . . . . 1 . 34881 A1H3G N3 . N3 . . N . . N . . . . . yes . . . . . . . . . . . . . . 2 . 34881 A1H3G C6 . C6 . . C . . N . . . . . yes . . . . . . . . . . . . . . 3 . 34881 A1H3G C5 . C5 . . C . . N . . . . . yes . . . . . . . . . . . . . . 4 . 34881 A1H3G C4 . C4 . . C . . N . . . . . yes . . . . . . . . . . . . . . 5 . 34881 A1H3G C8 . C8 . . C . . N . . . . . yes . . . . . . . . . . . . . . 6 . 34881 A1H3G P . P . . P . . N . . . . . no . . . . . . . . . . . . . . 7 . 34881 A1H3G OP3 . OP3 . . O . . N . . . . . no . . . . . . . . . . . . . . 8 . 34881 A1H3G OP1 . OP1 . . O . . N . . . . . no . . . . . . . . . . . . . . 9 . 34881 A1H3G O5' . O5' . . O . . N . . . . . no . . . . . . . . . . . . . . 10 . 34881 A1H3G O3' . O3' . . O . . N . . . . . no . . . . . . . . . . . . . . 11 . 34881 A1H3G C2 . C2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 12 . 34881 A1H3G N7 . N7 . . N . . N . . . . . yes . . . . . . . . . . . . . . 13 . 34881 A1H3G N9 . N9 . . N . . N . . . . . yes . . . . . . . . . . . . . . 14 . 34881 A1H3G N6 . N6 . . N . . N . . . . . no . . . . . . . . . . . . . . 15 . 34881 A1H3G C1' . C1' . . C . . R . . . . . no . . . . . . . . . . . . . . 16 . 34881 A1H3G O4' . O4' . . O . . N . . . . . no . . . . . . . . . . . . . . 17 . 34881 A1H3G C4' . C4' . . C . . R . . . . . no . . . . . . . . . . . . . . 18 . 34881 A1H3G C3' . C3' . . C . . S . . . . . no . . . . . . . . . . . . . . 19 . 34881 A1H3G C2' . C2' . . C . . N . . . . . no . . . . . . . . . . . . . . 20 . 34881 A1H3G C5' . C5' . . C . . N . . . . . no . . . . . . . . . . . . . . 21 . 34881 A1H3G OP2 . OP2 . . O . . N . . . . . no . . . . . . . . . . . . . . 22 . 34881 A1H3G H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 23 . 34881 A1H3G H8 . H8 . . H . . N . . . . . no . . . . . . . . . . . . . . 24 . 34881 A1H3G HOP3 . HOP3 . . H . . N . . . . . no . . . . . . . . . . . . . . 25 . 34881 A1H3G HO3' . HO3' . . H . . N . . . . . no . . . . . . . . . . . . . . 26 . 34881 A1H3G H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 27 . 34881 A1H3G H62 . H62 . . H . . N . . . . . no . . . . . . . . . . . . . . 28 . 34881 A1H3G H61 . H61 . . H . . N . . . . . no . . . . . . . . . . . . . . 29 . 34881 A1H3G H1' . H1' . . H . . N . . . . . no . . . . . . . . . . . . . . 30 . 34881 A1H3G H4' . H4' . . H . . N . . . . . no . . . . . . . . . . . . . . 31 . 34881 A1H3G H3' . H3' . . H . . N . . . . . no . . . . . . . . . . . . . . 32 . 34881 A1H3G H2' . H2' . . H . . N . . . . . no . . . . . . . . . . . . . . 33 . 34881 A1H3G H2'' . H2'' . . H . . N . . . . . no . . . . . . . . . . . . . . 34 . 34881 A1H3G H5'' . H5'' . . H . . N . . . . . no . . . . . . . . . . . . . . 35 . 34881 A1H3G H5' . H5' . . H . . N . . . . . no . . . . . . . . . . . . . . 36 . 34881 A1H3G HOP2 . HOP2 . . H . . N . . . . . no . . . . . . . . . . . . . . 37 . 34881 A1H3G 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 N6 C6 no N 1 . 34881 A1H3G 2 . DOUB N1 C6 yes N 2 . 34881 A1H3G 3 . SING N1 C2 yes N 3 . 34881 A1H3G 4 . SING C6 C5 yes N 4 . 34881 A1H3G 5 . DOUB C2 N3 yes N 5 . 34881 A1H3G 6 . DOUB C5 C4 yes N 6 . 34881 A1H3G 7 . SING C5 N7 yes N 7 . 34881 A1H3G 8 . SING N3 C4 yes N 8 . 34881 A1H3G 9 . SING C4 N9 yes N 9 . 34881 A1H3G 10 . DOUB N7 C8 yes N 10 . 34881 A1H3G 11 . SING N9 C8 yes N 11 . 34881 A1H3G 12 . SING N9 C1' no N 12 . 34881 A1H3G 13 . SING C1' C2' no N 13 . 34881 A1H3G 14 . SING C1' O4' no N 14 . 34881 A1H3G 15 . SING C2' C3' no N 15 . 34881 A1H3G 16 . SING O4' C4' no N 16 . 34881 A1H3G 17 . SING O3' C3' no N 17 . 34881 A1H3G 18 . SING C3' C4' no N 18 . 34881 A1H3G 19 . SING C4' C5' no N 19 . 34881 A1H3G 20 . SING O5' C5' no N 20 . 34881 A1H3G 21 . SING O5' P no N 21 . 34881 A1H3G 22 . DOUB OP1 P no N 22 . 34881 A1H3G 23 . SING P OP3 no N 23 . 34881 A1H3G 24 . SING P OP2 no N 24 . 34881 A1H3G 25 . SING N1 H1 no N 25 . 34881 A1H3G 26 . SING C8 H8 no N 26 . 34881 A1H3G 27 . SING OP3 HOP3 no N 27 . 34881 A1H3G 28 . SING O3' HO3' no N 28 . 34881 A1H3G 29 . SING C2 H2 no N 29 . 34881 A1H3G 30 . SING N6 H62 no N 30 . 34881 A1H3G 31 . SING N6 H61 no N 31 . 34881 A1H3G 32 . SING C1' H1' no N 32 . 34881 A1H3G 33 . SING C4' H4' no N 33 . 34881 A1H3G 34 . SING C3' H3' no N 34 . 34881 A1H3G 35 . SING C2' H2' no N 35 . 34881 A1H3G 36 . SING C2' H2'' no N 36 . 34881 A1H3G 37 . SING C5' H5'' no N 37 . 34881 A1H3G 38 . SING C5' H5' no N 38 . 34881 A1H3G 39 . SING OP2 HOP2 no N 39 . 34881 A1H3G stop_ save_ save_chem_comp_BGM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BGM _Chem_comp.Entry_ID 34881 _Chem_comp.ID BGM _Chem_comp.Provenance PDB _Chem_comp.Name 8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code BGM _Chem_comp.PDB_code BGM _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 G _Chem_comp.Three_letter_code BGM _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 24 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/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 DG _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 H13 Br N5 O7 P' _Chem_comp.Formula_weight 426.117 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1N7A _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 C1C(C(OC1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 34881 BGM C1[C@@H]([C@H](O[C@H]1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34881 BGM ; InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1 ; InChI InChI 1.03 34881 BGM KUFMHNJQBUZBPA-VPENINKCSA-N InChIKey InChI 1.03 34881 BGM NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1 SMILES_CANONICAL CACTVS 3.341 34881 BGM NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1 SMILES CACTVS 3.341 34881 BGM O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O SMILES ACDLabs 10.04 34881 BGM 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 "8-bromo-2'-deoxyguanosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 34881 BGM '[(2R,3S,5R)-5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34881 BGM 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 N N . . . . 11.870 . 17.189 . 57.614 . 1.884 -1.918 -4.898 1 . 34881 BGM OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 12.970 . 18.062 . 58.071 . 2.848 -1.580 -5.997 2 . 34881 BGM OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 10.861 . 17.778 . 56.725 . 0.345 -1.506 -5.177 3 . 34881 BGM O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 12.533 . 15.896 . 56.982 . 2.211 -1.232 -3.468 4 . 34881 BGM C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 11.692 . 14.763 . 56.713 . 1.348 -1.500 -2.377 5 . 34881 BGM C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 12.607 . 13.719 . 56.107 . 2.156 -1.432 -1.088 6 . 34881 BGM O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 11.998 . 12.424 . 56.238 . 2.678 -0.093 -0.958 7 . 34881 BGM C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 11.998 . 11.748 . 54.968 . 2.101 0.516 0.211 8 . 34881 BGM N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 10.821 . 10.901 . 54.966 . 1.818 1.923 -0.049 9 . 34881 BGM C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 9.480 . 11.209 . 55.074 . 1.884 2.962 0.852 10 . 34881 BGM N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 8.682 . 10.178 . 55.088 . 1.567 4.121 0.309 11 . 34881 BGM C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 9.561 . 9.109 . 54.981 . 1.288 3.811 -0.989 12 . 34881 BGM C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 10.863 . 9.534 . 54.910 . 1.433 2.468 -1.242 13 . 34881 BGM N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 11.976 . 8.784 . 54.817 . 1.247 1.795 -2.398 14 . 34881 BGM C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 11.714 . 7.492 . 54.786 . 0.875 2.572 -3.392 15 . 34881 BGM N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 12.732 . 6.642 . 54.717 . 0.635 2.081 -4.649 16 . 34881 BGM N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 10.453 . 6.956 . 54.851 . 0.695 3.968 -3.243 17 . 34881 BGM C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 9.304 . 7.724 . 54.955 . 0.883 4.686 -2.054 18 . 34881 BGM O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 8.187 . 7.153 . 55.010 . 0.727 5.893 -1.922 19 . 34881 BGM C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 12.016 . 12.862 . 53.945 . 0.878 -0.312 0.578 20 . 34881 BGM C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 12.962 . 13.861 . 54.630 . 1.309 -1.697 0.152 21 . 34881 BGM O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 14.348 . 13.554 . 54.447 . 2.127 -2.250 1.180 22 . 34881 BGM OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . . . . . . . 1.788 -3.490 -4.532 23 . 34881 BGM BR BR BR BR . BR . . N 0 . . . 0 N N . . . . . . . . . . 2.374 2.788 2.685 24 . 34881 BGM HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 10.153 . 17.216 . 56.431 . -0.064 -1.754 -6.033 25 . 34881 BGM H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 11.126 . 14.402 . 57.603 . 0.551 -0.756 -2.359 26 . 34881 BGM H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 10.804 . 15.002 . 56.082 . 0.917 -2.495 -2.497 27 . 34881 BGM H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 13.555 . 13.860 . 56.675 . 3.008 -2.117 -1.157 28 . 34881 BGM H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 12.860 . 11.076 . 54.746 . 2.853 0.503 1.007 29 . 34881 BGM H21 H21 H21 1H2 . H . . N 0 . . . 1 N N . . . . 12.529 . 5.642 . 54.693 . 0.993 2.585 -5.428 30 . 34881 BGM H22 H22 H22 2H2 . H . . N 0 . . . 1 N N . . . . 13.375 . 6.831 . 55.485 . 0.113 1.240 -4.735 31 . 34881 BGM H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 10.365 . 5.940 . 54.820 . 0.406 4.493 -4.064 32 . 34881 BGM H2' H2' H2' 1H2* . H . . N 0 . . . 1 N N . . . . 12.300 . 12.560 . 52.909 . 0.008 0.008 -0.009 33 . 34881 BGM H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 N N . . . . 11.017 . 13.265 . 53.654 . 0.635 -0.225 1.641 34 . 34881 BGM H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 12.833 . 14.885 . 54.208 . 0.475 -2.383 -0.018 35 . 34881 BGM HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . 14.569 . 13.642 . 53.527 . 2.928 -1.706 1.218 36 . 34881 BGM HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . -0.707 . -0.561 . -0.294 . 1.686 -4.141 -5.258 37 . 34881 BGM 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 . DOUB P OP1 N N 1 . 34881 BGM 2 . SING P OP2 N N 2 . 34881 BGM 3 . SING P O5' N N 3 . 34881 BGM 4 . SING P OP3 N N 4 . 34881 BGM 5 . SING OP2 HOP2 N N 5 . 34881 BGM 6 . SING O5' C5' N N 6 . 34881 BGM 7 . SING C5' C4' N N 7 . 34881 BGM 8 . SING C5' H5' N N 8 . 34881 BGM 9 . SING C5' H5'' N N 9 . 34881 BGM 10 . SING C4' O4' N N 10 . 34881 BGM 11 . SING C4' C3' N N 11 . 34881 BGM 12 . SING C4' H4' N N 12 . 34881 BGM 13 . SING O4' C1' N N 13 . 34881 BGM 14 . SING C1' N9 N N 14 . 34881 BGM 15 . SING C1' C2' N N 15 . 34881 BGM 16 . SING C1' H1' N N 16 . 34881 BGM 17 . SING N9 C8 Y N 17 . 34881 BGM 18 . SING N9 C4 Y N 18 . 34881 BGM 19 . DOUB C8 N7 Y N 19 . 34881 BGM 20 . SING C8 BR N N 20 . 34881 BGM 21 . SING N7 C5 Y N 21 . 34881 BGM 22 . DOUB C5 C4 Y N 22 . 34881 BGM 23 . SING C5 C6 N N 23 . 34881 BGM 24 . SING C4 N3 N N 24 . 34881 BGM 25 . DOUB N3 C2 N N 25 . 34881 BGM 26 . SING C2 N2 N N 26 . 34881 BGM 27 . SING C2 N1 N N 27 . 34881 BGM 28 . SING N2 H21 N N 28 . 34881 BGM 29 . SING N2 H22 N N 29 . 34881 BGM 30 . SING N1 C6 N N 30 . 34881 BGM 31 . SING N1 H1 N N 31 . 34881 BGM 32 . DOUB C6 O6 N N 32 . 34881 BGM 33 . SING C2' C3' N N 33 . 34881 BGM 34 . SING C2' H2' N N 34 . 34881 BGM 35 . SING C2' H2'' N N 35 . 34881 BGM 36 . SING C3' O3' N N 36 . 34881 BGM 37 . SING C3' H3' N N 37 . 34881 BGM 38 . SING O3' HO3' N N 38 . 34881 BGM 39 . SING OP3 HOP3 N N 39 . 34881 BGM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34881 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM DNA (33-MER), 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 (33-MER)' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.3 . . mM . . . . 34881 1 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 34881 1 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34881 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34881 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.52 mM DNA (33-MER), 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 (33-MER)' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.52 . . mM . . . . 34881 2 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 34881 2 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34881 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34881 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM DNA (33-MER), 100% D2O' _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 (33-MER)' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . mM . . . . 34881 3 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 34881 3 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34881 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34881 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.22 mM [U-10% 15N]Gua DNA (33-MER), 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 (33-MER)' '[U-10% 15N]Gua' 1 $assembly 1 $entity_1 . . 0.22 . . mM . . . . 34881 4 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 34881 4 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34881 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 34881 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.22 mM [U-10% 13C; U-10% 15N]-Gua DNA (33-MER), 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 (33-MER)' '[U-10% 13C; U-10% 15N]-Gua' 1 $assembly 1 $entity_1 . . 0.22 . . mM . . . . 34881 5 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 34881 5 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34881 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 34881 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM [U-10% 15N]Ade DNA (33-MER), 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 (33-MER)' '[U-10% 15N]Ade' 1 $assembly 1 $entity_1 . . 0.6 . . mM . . . . 34881 6 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 34881 6 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34881 6 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 34881 _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' 120 . mM 34881 1 pH 7.0 . pH 34881 1 pressure 1 . atm 34881 1 temperature 293 . K 34881 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34881 _Sample_condition_list.ID 2 _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 34881 2 pH 7.0 . pH 34881 2 pressure 1 . atm 34881 2 temperature 278 . K 34881 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34881 _Software.ID 1 _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 . . 34881 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34881 1 'peak picking' . 34881 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34881 _Software.ID 2 _Software.Type . _Software.Name Amber _Software.Version 18 _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' . . 34881 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34881 2 'structure calculation' . 34881 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34881 _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' . . 34881 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34881 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 34881 _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 34881 _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 . . . 34881 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 34881 _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' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34881 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34881 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34881 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34881 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34881 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34881 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34881 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34881 1 9 '2D DQF-COSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34881 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34881 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 34881 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 C 13 DSS 'methyl carbons' . . . . ppm 4.84 internal indirect 0.25144953 . . . . . 34881 1 H 1 TSP protons . . . . ppm 4.84 internal direct 1 . . . . . 34881 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 34881 _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' . . . 34881 1 2 '2D 1H-1H NOESY' . . . 34881 1 3 '2D DQF-COSY' . . . 34881 1 4 '2D 1H-15N HSQC' . . . 34881 1 5 '2D 1H-15N HSQC' . . . 34881 1 6 '2D 1H-13C HSQC' . . . 34881 1 7 '2D 1H-15N HSQC' . . . 34881 1 8 '2D 1H-1H NOESY' . . . 34881 1 9 '2D DQF-COSY' . . . 34881 1 10 '2D 1H-13C HSQC' . . . 34881 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 DG H1 H 1 11.679 0.002 . 1 . . 362 . A 1 DG H1 . 34881 1 2 . 1 . 1 1 1 DG H1' H 1 6.133 0.003 . 1 . . 359 . A 1 DG H1' . 34881 1 3 . 1 . 1 1 1 DG H2' H 1 2.585 0.003 . 1 . . 723 . A 1 DG H2' . 34881 1 4 . 1 . 1 1 1 DG H2'' H 1 3.213 0.002 . 1 . . 698 . A 1 DG H2'' . 34881 1 5 . 1 . 1 1 1 DG H3' H 1 5.009 0.003 . 1 . . 728 . A 1 DG H3' . 34881 1 6 . 1 . 1 1 1 DG H8 H 1 7.417 0.003 . 1 . . 358 . A 1 DG H8 . 34881 1 7 . 1 . 1 1 1 DG C8 C 13 141.348 . . 1 . . 893 . A 1 DG C8 . 34881 1 8 . 1 . 1 2 2 DG H1 H 1 11.903 0.005 . 1 . . 365 . A 2 DG H1 . 34881 1 9 . 1 . 1 2 2 DG H1' H 1 5.924 0.002 . 1 . . 357 . A 2 DG H1' . 34881 1 10 . 1 . 1 2 2 DG H2' H 1 2.520 0.003 . 1 . . 356 . A 2 DG H2' . 34881 1 11 . 1 . 1 2 2 DG H2'' H 1 2.845 0.002 . 1 . . 354 . A 2 DG H2'' . 34881 1 12 . 1 . 1 2 2 DG H3' H 1 5.107 0.001 . 1 . . 727 . A 2 DG H3' . 34881 1 13 . 1 . 1 2 2 DG H8 H 1 7.908 0.002 . 1 . . 355 . A 2 DG H8 . 34881 1 14 . 1 . 1 2 2 DG C8 C 13 138.135 . . 1 . . 885 . A 2 DG C8 . 34881 1 15 . 1 . 1 3 3 DG H1 H 1 11.237 0.003 . 1 . . 364 . A 3 DG H1 . 34881 1 16 . 1 . 1 3 3 DG H1' H 1 5.904 0.002 . 1 . . 350 . A 3 DG H1' . 34881 1 17 . 1 . 1 3 3 DG H2' H 1 2.775 0.003 . 1 . . 352 . A 3 DG H2' . 34881 1 18 . 1 . 1 3 3 DG H2'' H 1 2.499 0.003 . 1 . . 353 . A 3 DG H2'' . 34881 1 19 . 1 . 1 3 3 DG H3' H 1 5.012 0.001 . 1 . . 753 . A 3 DG H3' . 34881 1 20 . 1 . 1 3 3 DG H8 H 1 7.953 0.002 . 1 . . 351 . A 3 DG H8 . 34881 1 21 . 1 . 1 3 3 DG C8 C 13 138.759 . . 1 . . 883 . A 3 DG C8 . 34881 1 22 . 1 . 1 4 4 DC H1' H 1 6.174 0.003 . 1 . . 346 . A 4 DC H1' . 34881 1 23 . 1 . 1 4 4 DC H2' H 1 1.965 0.002 . 1 . . 348 . A 4 DC H2' . 34881 1 24 . 1 . 1 4 4 DC H2'' H 1 2.606 0.004 . 1 . . 349 . A 4 DC H2'' . 34881 1 25 . 1 . 1 4 4 DC H3' H 1 5.016 0.002 . 1 . . 729 . A 4 DC H3' . 34881 1 26 . 1 . 1 4 4 DC H5 H 1 5.696 0.003 . 1 . . 342 . A 4 DC H5 . 34881 1 27 . 1 . 1 4 4 DC H6 H 1 7.540 0.003 . 1 . . 341 . A 4 DC H6 . 34881 1 28 . 1 . 1 4 4 DC H41 H 1 8.102 0.005 . 1 . . 339 . A 4 DC H41 . 34881 1 29 . 1 . 1 4 4 DC H42 H 1 7.412 0.003 . 1 . . 722 . A 4 DC H42 . 34881 1 30 . 1 . 1 4 4 DC C6 C 13 142.956 . . 1 . . 894 . A 4 DC C6 . 34881 1 31 . 1 . 1 5 5 DG H1 H 1 12.644 0.003 . 1 . . 334 . A 5 DG H1 . 34881 1 32 . 1 . 1 5 5 DG H1' H 1 5.518 0.005 . 1 . . 344 . A 5 DG H1' . 34881 1 33 . 1 . 1 5 5 DG H2' H 1 2.610 0.002 . 1 . . 703 . A 5 DG H2' . 34881 1 34 . 1 . 1 5 5 DG H2'' H 1 2.521 0.002 . 1 . . 702 . A 5 DG H2'' . 34881 1 35 . 1 . 1 5 5 DG H3' H 1 4.953 0.003 . 1 . . 730 . A 5 DG H3' . 34881 1 36 . 1 . 1 5 5 DG H8 H 1 7.913 0.003 . 1 . . 345 . A 5 DG H8 . 34881 1 37 . 1 . 1 5 5 DG C8 C 13 138.127 . . 1 . . 884 . A 5 DG C8 . 34881 1 38 . 1 . 1 6 6 DC H1' H 1 5.677 0.003 . 1 . . 330 . A 6 DC H1' . 34881 1 39 . 1 . 1 6 6 DC H2' H 1 1.803 0.002 . 1 . . 704 . A 6 DC H2' . 34881 1 40 . 1 . 1 6 6 DC H2'' H 1 2.261 0.004 . 1 . . 706 . A 6 DC H2'' . 34881 1 41 . 1 . 1 6 6 DC H3' H 1 4.806 0.002 . 1 . . 731 . A 6 DC H3' . 34881 1 42 . 1 . 1 6 6 DC H5 H 1 5.448 0.001 . 1 . . 332 . A 6 DC H5 . 34881 1 43 . 1 . 1 6 6 DC H6 H 1 7.282 0.003 . 1 . . 331 . A 6 DC H6 . 34881 1 44 . 1 . 1 6 6 DC H41 H 1 8.099 0.003 . 1 . . 336 . A 6 DC H41 . 34881 1 45 . 1 . 1 6 6 DC H42 H 1 6.349 0.002 . 1 . . 337 . A 6 DC H42 . 34881 1 46 . 1 . 1 6 6 DC C6 C 13 142.699 . . 1 . . 891 . A 6 DC C6 . 34881 1 47 . 1 . 1 7 7 DG H1 H 1 12.773 0.002 . 1 . . 326 . A 7 DG H1 . 34881 1 48 . 1 . 1 7 7 DG H1' H 1 5.245 0.002 . 1 . . 318 . A 7 DG H1' . 34881 1 49 . 1 . 1 7 7 DG H2' H 1 2.612 0.001 . 1 . . 320 . A 7 DG H2' . 34881 1 50 . 1 . 1 7 7 DG H2'' H 1 2.653 0.003 . 1 . . 321 . A 7 DG H2'' . 34881 1 51 . 1 . 1 7 7 DG H3' H 1 4.921 0.0 . 1 . . 732 . A 7 DG H3' . 34881 1 52 . 1 . 1 7 7 DG H8 H 1 7.849 0.001 . 1 . . 319 . A 7 DG H8 . 34881 1 53 . 1 . 1 7 7 DG C8 C 13 138.187 . . 1 . . 906 . A 7 DG C8 . 34881 1 54 . 1 . 1 8 8 DA H1' H 1 5.861 0.004 . 1 . . 315 . A 8 DA H1' . 34881 1 55 . 1 . 1 8 8 DA H2 H 1 7.547 0.003 . 1 . . 322 . A 8 DA H2 . 34881 1 56 . 1 . 1 8 8 DA H2' H 1 2.289 0.001 . 1 . . 316 . A 8 DA H2' . 34881 1 57 . 1 . 1 8 8 DA H2'' H 1 2.590 0.004 . 1 . . 317 . A 8 DA H2'' . 34881 1 58 . 1 . 1 8 8 DA H3' H 1 4.935 0.0 . 1 . . 733 . A 8 DA H3' . 34881 1 59 . 1 . 1 8 8 DA H8 H 1 7.891 0.001 . 1 . . 314 . A 8 DA H8 . 34881 1 60 . 1 . 1 8 8 DA C2 C 13 154.454 0.0 . 1 . . 719 . A 8 DA C2 . 34881 1 61 . 1 . 1 8 8 DA C8 C 13 141.030 . . 1 . . 902 . A 8 DA C8 . 34881 1 62 . 1 . 1 9 9 DA H1' H 1 5.852 0.004 . 1 . . 296 . A 9 DA H1' . 34881 1 63 . 1 . 1 9 9 DA H2 H 1 7.667 0.002 . 1 . . 324 . A 9 DA H2 . 34881 1 64 . 1 . 1 9 9 DA H2' H 1 2.038 0.005 . 1 . . 312 . A 9 DA H2' . 34881 1 65 . 1 . 1 9 9 DA H2'' H 1 2.393 0.004 . 1 . . 313 . A 9 DA H2'' . 34881 1 66 . 1 . 1 9 9 DA H3' H 1 4.858 0.001 . 1 . . 734 . A 9 DA H3' . 34881 1 67 . 1 . 1 9 9 DA H8 H 1 7.437 0.002 . 1 . . 297 . A 9 DA H8 . 34881 1 68 . 1 . 1 9 9 DA C2 C 13 154.965 0.003 . 1 . . 718 . A 9 DA C2 . 34881 1 69 . 1 . 1 9 9 DA C8 C 13 139.835 . . 1 . . 904 . A 9 DA C8 . 34881 1 70 . 1 . 1 10 10 DG H1' H 1 5.350 0.003 . 1 . . 295 . A 10 DG H1' . 34881 1 71 . 1 . 1 10 10 DG H2' H 1 2.622 0.002 . 1 . . 311 . A 10 DG H2' . 34881 1 72 . 1 . 1 10 10 DG H2'' H 1 2.321 0.002 . 1 . . 310 . A 10 DG H2'' . 34881 1 73 . 1 . 1 10 10 DG H3' H 1 4.801 0.001 . 1 . . 735 . A 10 DG H3' . 34881 1 74 . 1 . 1 10 10 DG H8 H 1 8.039 0.003 . 1 . . 294 . A 10 DG H8 . 34881 1 75 . 1 . 1 10 10 DG C8 C 13 138.961 . . 1 . . 882 . A 10 DG C8 . 34881 1 76 . 1 . 1 11 11 DC H1' H 1 5.676 0.006 . 1 . . 291 . A 11 DC H1' . 34881 1 77 . 1 . 1 11 11 DC H2' H 1 1.577 0.003 . 1 . . 424 . A 11 DC H2' . 34881 1 78 . 1 . 1 11 11 DC H2'' H 1 2.022 0.002 . 1 . . 423 . A 11 DC H2'' . 34881 1 79 . 1 . 1 11 11 DC H3' H 1 4.395 0.0 . 1 . . 736 . A 11 DC H3' . 34881 1 80 . 1 . 1 11 11 DC H5 H 1 5.184 0.004 . 1 . . 293 . A 11 DC H5 . 34881 1 81 . 1 . 1 11 11 DC H6 H 1 7.165 0.002 . 1 . . 292 . A 11 DC H6 . 34881 1 82 . 1 . 1 11 11 DC C6 C 13 143.441 . . 1 . . 887 . A 11 DC C6 . 34881 1 83 . 1 . 1 12 12 DA H1' H 1 6.294 0.002 . 1 . . 289 . A 12 DA H1' . 34881 1 84 . 1 . 1 12 12 DA H2 H 1 8.021 0.003 . 1 . . 439 . A 12 DA H2 . 34881 1 85 . 1 . 1 12 12 DA H2' H 1 2.996 0.004 . 1 . . 417 . A 12 DA H2' . 34881 1 86 . 1 . 1 12 12 DA H2'' H 1 2.925 0.003 . 1 . . 416 . A 12 DA H2'' . 34881 1 87 . 1 . 1 12 12 DA H3' H 1 4.805 0.001 . 1 . . 726 . A 12 DA H3' . 34881 1 88 . 1 . 1 12 12 DA H8 H 1 8.064 0.002 . 1 . . 288 . A 12 DA H8 . 34881 1 89 . 1 . 1 12 12 DA C2 C 13 155.440 0.001 . 1 . . 720 . A 12 DA C2 . 34881 1 90 . 1 . 1 12 12 DA C8 C 13 143.158 . . 1 . . 880 . A 12 DA C8 . 34881 1 91 . 1 . 1 13 13 DT H1' H 1 5.649 0.003 . 1 . . 302 . A 13 DT H1' . 34881 1 92 . 1 . 1 13 13 DT H2' H 1 2.100 0.003 . 1 . . 709 . A 13 DT H2' . 34881 1 93 . 1 . 1 13 13 DT H2'' H 1 2.466 0.003 . 1 . . 710 . A 13 DT H2'' . 34881 1 94 . 1 . 1 13 13 DT H3 H 1 13.316 0.001 . 1 . . 325 . A 13 DT H3 . 34881 1 95 . 1 . 1 13 13 DT H3' H 1 4.747 0.001 . 1 . . 739 . A 13 DT H3' . 34881 1 96 . 1 . 1 13 13 DT H6 H 1 7.394 0.002 . 1 . . 290 . A 13 DT H6 . 34881 1 97 . 1 . 1 13 13 DT H71 H 1 1.817 0.001 . 1 . . 425 . A 13 DT H71 . 34881 1 98 . 1 . 1 13 13 DT H72 H 1 1.817 0.001 . 1 . . 425 . A 13 DT H72 . 34881 1 99 . 1 . 1 13 13 DT H73 H 1 1.817 0.001 . 1 . . 425 . A 13 DT H73 . 34881 1 100 . 1 . 1 13 13 DT C6 C 13 139.390 . . 1 . . 895 . A 13 DT C6 . 34881 1 101 . 1 . 1 14 14 DT H1' H 1 6.012 0.003 . 1 . . 304 . A 14 DT H1' . 34881 1 102 . 1 . 1 14 14 DT H2' H 1 2.124 0.004 . 1 . . 708 . A 14 DT H2' . 34881 1 103 . 1 . 1 14 14 DT H2'' H 1 2.395 0.002 . 1 . . 707 . A 14 DT H2'' . 34881 1 104 . 1 . 1 14 14 DT H3 H 1 13.880 0.003 . 1 . . 323 . A 14 DT H3 . 34881 1 105 . 1 . 1 14 14 DT H3' H 1 4.836 0.001 . 1 . . 740 . A 14 DT H3' . 34881 1 106 . 1 . 1 14 14 DT H6 H 1 7.392 0.002 . 1 . . 303 . A 14 DT H6 . 34881 1 107 . 1 . 1 14 14 DT H71 H 1 1.603 0.003 . 1 . . 436 . A 14 DT H71 . 34881 1 108 . 1 . 1 14 14 DT H72 H 1 1.603 0.003 . 1 . . 436 . A 14 DT H72 . 34881 1 109 . 1 . 1 14 14 DT H73 H 1 1.603 0.003 . 1 . . 436 . A 14 DT H73 . 34881 1 110 . 1 . 1 14 14 DT C6 C 13 139.840 . . 1 . . 896 . A 14 DT C6 . 34881 1 111 . 1 . 1 15 15 DC H1' H 1 5.423 0.002 . 1 . . 305 . A 15 DC H1' . 34881 1 112 . 1 . 1 15 15 DC H2' H 1 2.003 0.007 . 1 . . 307 . A 15 DC H2' . 34881 1 113 . 1 . 1 15 15 DC H2'' H 1 2.216 0.003 . 1 . . 308 . A 15 DC H2'' . 34881 1 114 . 1 . 1 15 15 DC H3' H 1 4.743 0.003 . 1 . . 444 . A 15 DC H3' . 34881 1 115 . 1 . 1 15 15 DC H5 H 1 5.629 0.002 . 1 . . 299 . A 15 DC H5 . 34881 1 116 . 1 . 1 15 15 DC H6 H 1 7.445 0.002 . 1 . . 298 . A 15 DC H6 . 34881 1 117 . 1 . 1 15 15 DC H41 H 1 8.467 0.001 . 1 . . 301 . A 15 DC H41 . 34881 1 118 . 1 . 1 15 15 DC H42 H 1 6.888 0.003 . 1 . . 300 . A 15 DC H42 . 34881 1 119 . 1 . 1 15 15 DC C6 C 13 143.686 . . 1 . . 897 . A 15 DC C6 . 34881 1 120 . 1 . 1 16 16 DG H1 H 1 12.771 0.004 . 1 . . 338 . A 16 DG H1 . 34881 1 121 . 1 . 1 16 16 DG H1' H 1 5.662 0.001 . 1 . . 309 . A 16 DG H1' . 34881 1 122 . 1 . 1 16 16 DG H2' H 1 2.199 0.002 . 1 . . 431 . A 16 DG H2' . 34881 1 123 . 1 . 1 16 16 DG H2'' H 1 2.199 0.004 . 1 . . 430 . A 16 DG H2'' . 34881 1 124 . 1 . 1 16 16 DG H3' H 1 4.695 0.001 . 1 . . 443 . A 16 DG H3' . 34881 1 125 . 1 . 1 16 16 DG H8 H 1 7.578 0.004 . 1 . . 306 . A 16 DG H8 . 34881 1 126 . 1 . 1 16 16 DG C8 C 13 138.174 . . 1 . . 898 . A 16 DG C8 . 34881 1 127 . 1 . 1 17 17 DC H1' H 1 5.321 0.004 . 1 . . 333 . A 17 DC H1' . 34881 1 128 . 1 . 1 17 17 DC H2' H 1 1.691 0.006 . 1 . . 432 . A 17 DC H2' . 34881 1 129 . 1 . 1 17 17 DC H2'' H 1 2.015 0.002 . 1 . . 433 . A 17 DC H2'' . 34881 1 130 . 1 . 1 17 17 DC H3' H 1 4.561 0.003 . 1 . . 442 . A 17 DC H3' . 34881 1 131 . 1 . 1 17 17 DC H5 H 1 4.431 0.003 . 1 . . 328 . A 17 DC H5 . 34881 1 132 . 1 . 1 17 17 DC H6 H 1 7.035 0.002 . 1 . . 329 . A 17 DC H6 . 34881 1 133 . 1 . 1 17 17 DC H41 H 1 7.881 0.003 . 1 . . 335 . A 17 DC H41 . 34881 1 134 . 1 . 1 17 17 DC H42 H 1 6.666 0.006 . 1 . . 327 . A 17 DC H42 . 34881 1 135 . 1 . 1 17 17 DC C6 C 13 142.785 . . 1 . . 886 . A 17 DC C6 . 34881 1 136 . 1 . 1 18 18 DG H1 H 1 13.616 0.005 . 1 . . 340 . A 18 DG H1 . 34881 1 137 . 1 . 1 18 18 DG H1' H 1 6.037 0.002 . 1 . . 435 . A 18 DG H1' . 34881 1 138 . 1 . 1 18 18 DG H2' H 1 2.550 0.004 . 1 . . 438 . A 18 DG H2' . 34881 1 139 . 1 . 1 18 18 DG H2'' H 1 3.193 0.002 . 1 . . 437 . A 18 DG H2'' . 34881 1 140 . 1 . 1 18 18 DG H3' H 1 4.976 . . 1 . . 741 . A 18 DG H3' . 34881 1 141 . 1 . 1 18 18 DG H8 H 1 8.474 0.002 . 1 . . 434 . A 18 DG H8 . 34881 1 142 . 1 . 1 19 19 DG H1 H 1 11.230 0.003 . 1 . . 400 . A 19 DG H1 . 34881 1 143 . 1 . 1 19 19 DG H1' H 1 5.789 0.004 . 1 . . 410 . A 19 DG H1' . 34881 1 144 . 1 . 1 19 19 DG H2' H 1 2.922 0.003 . 1 . . 404 . A 19 DG H2' . 34881 1 145 . 1 . 1 19 19 DG H2'' H 1 2.736 0.004 . 1 . . 403 . A 19 DG H2'' . 34881 1 146 . 1 . 1 19 19 DG H3' H 1 4.919 . . 1 . . 743 . A 19 DG H3' . 34881 1 147 . 1 . 1 19 19 DG H8 H 1 7.181 0.003 . 1 . . 347 . A 19 DG H8 . 34881 1 148 . 1 . 1 19 19 DG C8 C 13 141.438 . . 1 . . 889 . A 19 DG C8 . 34881 1 149 . 1 . 1 20 20 DG H1 H 1 10.826 0.003 . 1 . . 401 . A 20 DG H1 . 34881 1 150 . 1 . 1 20 20 DG H1' H 1 5.653 0.002 . 1 . . 408 . A 20 DG H1' . 34881 1 151 . 1 . 1 20 20 DG H2' H 1 2.393 0.002 . 1 . . 717 . A 20 DG H2' . 34881 1 152 . 1 . 1 20 20 DG H2'' H 1 2.282 0.003 . 1 . . 407 . A 20 DG H2'' . 34881 1 153 . 1 . 1 20 20 DG H3' H 1 4.922 0.001 . 1 . . 742 . A 20 DG H3' . 34881 1 154 . 1 . 1 20 20 DG H8 H 1 7.179 0.003 . 1 . . 405 . A 20 DG H8 . 34881 1 155 . 1 . 1 20 20 DG C8 C 13 140.638 . . 1 . . 888 . A 20 DG C8 . 34881 1 156 . 1 . 1 21 21 DG H1 H 1 11.167 0.002 . 1 . . 366 . A 21 DG H1 . 34881 1 157 . 1 . 1 21 21 DG H1' H 1 5.881 0.002 . 1 . . 412 . A 21 DG H1' . 34881 1 158 . 1 . 1 21 21 DG H2' H 1 2.634 0.005 . 1 . . 419 . A 21 DG H2' . 34881 1 159 . 1 . 1 21 21 DG H2'' H 1 2.492 0.004 . 1 . . 418 . A 21 DG H2'' . 34881 1 160 . 1 . 1 21 21 DG H3' H 1 5.086 0.003 . 1 . . 744 . A 21 DG H3' . 34881 1 161 . 1 . 1 21 21 DG H8 H 1 7.835 0.002 . 1 . . 411 . A 21 DG H8 . 34881 1 162 . 1 . 1 21 21 DG C8 C 13 138.050 . . 1 . . 907 . A 21 DG C8 . 34881 1 163 . 1 . 1 22 22 DT H1' H 1 6.253 0.002 . 1 . . 374 . A 22 DT H1' . 34881 1 164 . 1 . 1 22 22 DT H2' H 1 2.266 0.004 . 1 . . 414 . A 22 DT H2' . 34881 1 165 . 1 . 1 22 22 DT H2'' H 1 2.466 0.004 . 1 . . 415 . A 22 DT H2'' . 34881 1 166 . 1 . 1 22 22 DT H3' H 1 4.839 0.001 . 1 . . 745 . A 22 DT H3' . 34881 1 167 . 1 . 1 22 22 DT H6 H 1 7.821 0.002 . 1 . . 373 . A 22 DT H6 . 34881 1 168 . 1 . 1 22 22 DT H71 H 1 1.948 0.006 . 1 . . 413 . A 22 DT H71 . 34881 1 169 . 1 . 1 22 22 DT H72 H 1 1.948 0.006 . 1 . . 413 . A 22 DT H72 . 34881 1 170 . 1 . 1 22 22 DT H73 H 1 1.948 0.006 . 1 . . 413 . A 22 DT H73 . 34881 1 171 . 1 . 1 22 22 DT C6 C 13 140.024 . . 1 . . 900 . A 22 DT C6 . 34881 1 172 . 1 . 1 23 23 DT H1' H 1 5.735 0.002 . 1 . . 754 . A 23 DT H1' . 34881 1 173 . 1 . 1 23 23 DT H2' H 1 1.165 0.003 . 1 . . 421 . A 23 DT H2' . 34881 1 174 . 1 . 1 23 23 DT H2'' H 1 1.771 0.003 . 1 . . 422 . A 23 DT H2'' . 34881 1 175 . 1 . 1 23 23 DT H3' H 1 4.588 0.0 . 1 . . 737 . A 23 DT H3' . 34881 1 176 . 1 . 1 23 23 DT H6 H 1 7.175 0.002 . 1 . . 375 . A 23 DT H6 . 34881 1 177 . 1 . 1 23 23 DT H71 H 1 1.547 0.003 . 1 . . 420 . A 23 DT H71 . 34881 1 178 . 1 . 1 23 23 DT H72 H 1 1.547 0.003 . 1 . . 420 . A 23 DT H72 . 34881 1 179 . 1 . 1 23 23 DT H73 H 1 1.547 0.003 . 1 . . 420 . A 23 DT H73 . 34881 1 180 . 1 . 1 23 23 DT C6 C 13 138.620 . . 1 . . 890 . A 23 DT C6 . 34881 1 181 . 1 . 1 24 24 DA H1' H 1 5.771 0.003 . 1 . . 427 . A 24 DA H1' . 34881 1 182 . 1 . 1 24 24 DA H2 H 1 7.505 0.003 . 1 . . 441 . A 24 DA H2 . 34881 1 183 . 1 . 1 24 24 DA H2' H 1 2.673 0.003 . 1 . . 429 . A 24 DA H2' . 34881 1 184 . 1 . 1 24 24 DA H2'' H 1 2.681 0.004 . 1 . . 428 . A 24 DA H2'' . 34881 1 185 . 1 . 1 24 24 DA H3' H 1 4.916 0.002 . 1 . . 746 . A 24 DA H3' . 34881 1 186 . 1 . 1 24 24 DA H8 H 1 7.845 0.003 . 1 . . 426 . A 24 DA H8 . 34881 1 187 . 1 . 1 24 24 DA C2 C 13 155.318 0.006 . 1 . . 721 . A 24 DA C2 . 34881 1 188 . 1 . 1 24 24 DA C8 C 13 141.134 . . 1 . . 903 . A 24 DA C8 . 34881 1 189 . 1 . 1 25 25 DG H1 H 1 11.038 0.003 . 1 . . 402 . A 25 DG H1 . 34881 1 190 . 1 . 1 25 25 DG H1' H 1 6.013 0.003 . 1 . . 368 . A 25 DG H1' . 34881 1 191 . 1 . 1 25 25 DG H2' H 1 3.298 0.005 . 1 . . 699 . A 25 DG H2' . 34881 1 192 . 1 . 1 25 25 DG H2'' H 1 2.899 0.002 . 1 . . 700 . A 25 DG H2'' . 34881 1 193 . 1 . 1 25 25 DG H3' H 1 4.875 0.001 . 1 . . 748 . A 25 DG H3' . 34881 1 194 . 1 . 1 25 25 DG H8 H 1 7.340 0.003 . 1 . . 367 . A 25 DG H8 . 34881 1 195 . 1 . 1 25 25 DG C8 C 13 142.159 . . 1 . . 892 . A 25 DG C8 . 34881 1 196 . 1 . 1 26 26 DG H1 H 1 11.584 0.003 . 1 . . 398 . A 26 DG H1 . 34881 1 197 . 1 . 1 26 26 DG H1' H 1 5.813 0.003 . 1 . . 369 . A 26 DG H1' . 34881 1 198 . 1 . 1 26 26 DG H2' H 1 2.515 0.003 . 1 . . 712 . A 26 DG H2' . 34881 1 199 . 1 . 1 26 26 DG H2'' H 1 2.728 0.002 . 1 . . 711 . A 26 DG H2'' . 34881 1 200 . 1 . 1 26 26 DG H3' H 1 5.042 0.002 . 1 . . 747 . A 26 DG H3' . 34881 1 201 . 1 . 1 26 26 DG H8 H 1 7.861 0.003 . 1 . . 370 . A 26 DG H8 . 34881 1 202 . 1 . 1 26 26 DG C8 C 13 138.579 . . 1 . . 905 . A 26 DG C8 . 34881 1 203 . 1 . 1 27 27 DG H1 H 1 11.000 0.003 . 1 . . 397 . A 27 DG H1 . 34881 1 204 . 1 . 1 27 27 DG H1' H 1 6.107 0.002 . 1 . . 372 . A 27 DG H1' . 34881 1 205 . 1 . 1 27 27 DG H2' H 1 2.720 0.004 . 1 . . 388 . A 27 DG H2' . 34881 1 206 . 1 . 1 27 27 DG H2'' H 1 2.491 0.003 . 1 . . 387 . A 27 DG H2'' . 34881 1 207 . 1 . 1 27 27 DG H3' H 1 4.928 0.001 . 1 . . 749 . A 27 DG H3' . 34881 1 208 . 1 . 1 27 27 DG H8 H 1 7.825 0.002 . 1 . . 371 . A 27 DG H8 . 34881 1 209 . 1 . 1 27 27 DG C8 C 13 137.786 . . 1 . . 908 . A 27 DG C8 . 34881 1 210 . 1 . 1 28 28 DT H1' H 1 6.442 0.002 . 1 . . 381 . A 28 DT H1' . 34881 1 211 . 1 . 1 28 28 DT H2' H 1 2.342 0.002 . 1 . . 389 . A 28 DT H2' . 34881 1 212 . 1 . 1 28 28 DT H2'' H 1 2.582 0.002 . 1 . . 390 . A 28 DT H2'' . 34881 1 213 . 1 . 1 28 28 DT H3' H 1 4.947 0.001 . 1 . . 724 . A 28 DT H3' . 34881 1 214 . 1 . 1 28 28 DT H6 H 1 7.654 0.002 . 1 . . 380 . A 28 DT H6 . 34881 1 215 . 1 . 1 28 28 DT H71 H 1 1.704 0.003 . 1 . . 384 . A 28 DT H71 . 34881 1 216 . 1 . 1 28 28 DT H72 H 1 1.704 0.003 . 1 . . 384 . A 28 DT H72 . 34881 1 217 . 1 . 1 28 28 DT H73 H 1 1.704 0.003 . 1 . . 384 . A 28 DT H73 . 34881 1 218 . 1 . 1 28 28 DT C6 C 13 140.243 . . 1 . . 899 . A 28 DT C6 . 34881 1 219 . 1 . 1 29 29 DT H1' H 1 6.439 0.002 . 1 . . 383 . A 29 DT H1' . 34881 1 220 . 1 . 1 29 29 DT H2' H 1 2.231 0.004 . 1 . . 391 . A 29 DT H2' . 34881 1 221 . 1 . 1 29 29 DT H2'' H 1 2.438 0.004 . 1 . . 392 . A 29 DT H2'' . 34881 1 222 . 1 . 1 29 29 DT H3' H 1 4.802 . . 1 . . 725 . A 29 DT H3' . 34881 1 223 . 1 . 1 29 29 DT H6 H 1 7.806 0.004 . 1 . . 382 . A 29 DT H6 . 34881 1 224 . 1 . 1 29 29 DT H71 H 1 2.009 0.001 . 1 . . 385 . A 29 DT H71 . 34881 1 225 . 1 . 1 29 29 DT H72 H 1 2.009 0.001 . 1 . . 385 . A 29 DT H72 . 34881 1 226 . 1 . 1 29 29 DT H73 H 1 2.009 0.001 . 1 . . 385 . A 29 DT H73 . 34881 1 227 . 1 . 1 29 29 DT C6 C 13 139.420 . . 1 . . 901 . A 29 DT C6 . 34881 1 228 . 1 . 1 30 30 A1H3G H1 H 1 14.309 . . 1 . . 1411 . A 30 A1H3G H1 . 34881 1 229 . 1 . 1 30 30 A1H3G H1' H 1 5.400 0.003 . 1 . . 394 . A 30 A1H3G H1' . 34881 1 230 . 1 . 1 30 30 A1H3G H2 H 1 7.126 0.002 . 1 . . 440 . A 30 A1H3G H2 . 34881 1 231 . 1 . 1 30 30 A1H3G H2' H 1 2.044 0.003 . 1 . . 395 . A 30 A1H3G H2' . 34881 1 232 . 1 . 1 30 30 A1H3G H2'' H 1 2.432 0.003 . 1 . . 396 . A 30 A1H3G H2'' . 34881 1 233 . 1 . 1 30 30 A1H3G H3' H 1 4.790 0.001 . 1 . . 750 . A 30 A1H3G H3' . 34881 1 234 . 1 . 1 30 30 A1H3G H8 H 1 8.023 0.004 . 1 . . 393 . A 30 A1H3G H8 . 34881 1 235 . 1 . 1 30 30 A1H3G C2 C 13 145.814 . . 1 . . 1428 . A 30 A1H3G C2 . 34881 1 236 . 1 . 1 30 30 A1H3G C8 C 13 143.577 . . 1 . . 1429 . A 30 A1H3G C8 . 34881 1 237 . 1 . 1 31 31 DG H1 H 1 10.924 0.002 . 1 . . 361 . A 31 DG H1 . 34881 1 238 . 1 . 1 31 31 DG H1' H 1 6.197 0.004 . 1 . . 377 . A 31 DG H1' . 34881 1 239 . 1 . 1 31 31 DG H2' H 1 3.688 0.007 . 1 . . 701 . A 31 DG H2' . 34881 1 240 . 1 . 1 31 31 DG H2'' H 1 3.166 0.004 . 1 . . 697 . A 31 DG H2'' . 34881 1 241 . 1 . 1 31 31 DG H3' H 1 4.946 0.001 . 1 . . 752 . A 31 DG H3' . 34881 1 242 . 1 . 1 31 31 DG H8 H 1 7.264 0.003 . 1 . . 376 . A 31 DG H8 . 34881 1 243 . 1 . 1 31 31 DG C8 C 13 141.985 . . 1 . . 1430 . A 31 DG C8 . 34881 1 244 . 1 . 1 32 32 BGM H1 H 1 11.365 0.001 . 1 . . 360 . A 32 BGM H1 . 34881 1 245 . 1 . 1 32 32 BGM H1' H 1 6.033 0.003 . 1 . . 378 . A 32 BGM H1' . 34881 1 246 . 1 . 1 32 32 BGM H2' H 1 2.441 0.003 . 1 . . 715 . A 32 BGM H2' . 34881 1 247 . 1 . 1 32 32 BGM H2'' H 1 2.686 0.001 . 1 . . 716 . A 32 BGM H2' . 34881 1 248 . 1 . 1 32 32 BGM H3' H 1 5.074 0.003 . 1 . . 751 . A 32 BGM H3' . 34881 1 249 . 1 . 1 33 33 DG H1 H 1 11.689 0.003 . 1 . . 399 . A 33 DG H1 . 34881 1 250 . 1 . 1 33 33 DG H1' H 1 6.175 0.002 . 1 . . 379 . A 33 DG H1' . 34881 1 251 . 1 . 1 33 33 DG H2' H 1 2.608 0.003 . 1 . . 714 . A 33 DG H2' . 34881 1 252 . 1 . 1 33 33 DG H2'' H 1 2.314 0.002 . 1 . . 713 . A 33 DG H2'' . 34881 1 253 . 1 . 1 33 33 DG H3' H 1 4.692 0.001 . 1 . . 738 . A 33 DG H3' . 34881 1 254 . 1 . 1 33 33 DG H8 H 1 8.056 0.002 . 1 . . 363 . A 33 DG H8 . 34881 1 255 . 1 . 1 33 33 DG C8 C 13 139.163 . . 1 . . 881 . A 33 DG C8 . 34881 1 stop_ save_