data_34900 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34900 _Entry.Title ; Structure of a quadruplex-duplex hybrid with a (-pd+l) loop progression ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-02-16 _Entry.Accession_date 2024-02-16 _Entry.Last_release_date 2024-02-26 _Entry.Original_release_date 2024-02-26 _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. . . 34900 2 J. Jana J. . . . 34900 3 K. Weisz K. . . . 34900 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '(3+1) hybrid' . 34900 DNA . 34900 G-quadruplex . 34900 'diagonal loop' . 34900 'lateral loop' . 34900 'propeller loop' . 34900 'quadruplex-duplex hybrid' . 34900 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34900 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 46 34900 '1H chemical shifts' 205 34900 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-03-21 . original BMRB . 34900 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8S1W 'BMRB Entry Tracking System' 34900 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34900 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38497675 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A pH-Responsive Topological Switch Based on a DNA Quadruplex-Duplex Hybrid ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full 'Chemistry (Weinheim an der Bergstrasse, Germany)' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _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. . . 34900 1 2 J. Jana J. . . . 34900 1 3 K. Weisz K. . . . 34900 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34900 _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 . . . . . . 34900 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34900 _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 GTTAGXGTTAGGG ; _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 10467.536 _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 . 34900 1 2 . DG . 34900 1 3 . DG . 34900 1 4 . DC . 34900 1 5 . DG . 34900 1 6 . DC . 34900 1 7 . DG . 34900 1 8 . DA . 34900 1 9 . DA . 34900 1 10 . DG . 34900 1 11 . DC . 34900 1 12 . DA . 34900 1 13 . DT . 34900 1 14 . DT . 34900 1 15 . DC . 34900 1 16 . DG . 34900 1 17 . DC . 34900 1 18 . DG . 34900 1 19 . DG . 34900 1 20 . DG . 34900 1 21 . DG . 34900 1 22 . DT . 34900 1 23 . DT . 34900 1 24 . DA . 34900 1 25 . DG . 34900 1 26 . BGM . 34900 1 27 . DG . 34900 1 28 . DT . 34900 1 29 . DT . 34900 1 30 . DA . 34900 1 31 . DG . 34900 1 32 . DG . 34900 1 33 . DG . 34900 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 34900 1 . DG 2 2 34900 1 . DG 3 3 34900 1 . DC 4 4 34900 1 . DG 5 5 34900 1 . DC 6 6 34900 1 . DG 7 7 34900 1 . DA 8 8 34900 1 . DA 9 9 34900 1 . DG 10 10 34900 1 . DC 11 11 34900 1 . DA 12 12 34900 1 . DT 13 13 34900 1 . DT 14 14 34900 1 . DC 15 15 34900 1 . DG 16 16 34900 1 . DC 17 17 34900 1 . DG 18 18 34900 1 . DG 19 19 34900 1 . DG 20 20 34900 1 . DG 21 21 34900 1 . DT 22 22 34900 1 . DT 23 23 34900 1 . DA 24 24 34900 1 . DG 25 25 34900 1 . BGM 26 26 34900 1 . DG 27 27 34900 1 . DT 28 28 34900 1 . DT 29 29 34900 1 . DA 30 30 34900 1 . DG 31 31 34900 1 . DG 32 32 34900 1 . DG 33 33 34900 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 34900 _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 . . . . . . . . . . . . . 34900 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 34900 _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' . . . . . . . . . . . . . . . . 34900 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BGM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BGM _Chem_comp.Entry_ID 34900 _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 34900 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 34900 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 34900 BGM KUFMHNJQBUZBPA-VPENINKCSA-N InChIKey InChI 1.03 34900 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 34900 BGM NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1 SMILES CACTVS 3.341 34900 BGM O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O SMILES ACDLabs 10.04 34900 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 34900 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 34900 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 . 34900 BGM OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 12.970 . 18.062 . 58.071 . 2.848 -1.580 -5.997 2 . 34900 BGM OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 10.861 . 17.778 . 56.725 . 0.345 -1.506 -5.177 3 . 34900 BGM O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 12.533 . 15.896 . 56.982 . 2.211 -1.232 -3.468 4 . 34900 BGM C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 11.692 . 14.763 . 56.713 . 1.348 -1.500 -2.377 5 . 34900 BGM C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 12.607 . 13.719 . 56.107 . 2.156 -1.432 -1.088 6 . 34900 BGM O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 11.998 . 12.424 . 56.238 . 2.678 -0.093 -0.958 7 . 34900 BGM C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 11.998 . 11.748 . 54.968 . 2.101 0.516 0.211 8 . 34900 BGM N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 10.821 . 10.901 . 54.966 . 1.818 1.923 -0.049 9 . 34900 BGM C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 9.480 . 11.209 . 55.074 . 1.884 2.962 0.852 10 . 34900 BGM N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 8.682 . 10.178 . 55.088 . 1.567 4.121 0.309 11 . 34900 BGM C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 9.561 . 9.109 . 54.981 . 1.288 3.811 -0.989 12 . 34900 BGM C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 10.863 . 9.534 . 54.910 . 1.433 2.468 -1.242 13 . 34900 BGM N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 11.976 . 8.784 . 54.817 . 1.247 1.795 -2.398 14 . 34900 BGM C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 11.714 . 7.492 . 54.786 . 0.875 2.572 -3.392 15 . 34900 BGM N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 12.732 . 6.642 . 54.717 . 0.635 2.081 -4.649 16 . 34900 BGM N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 10.453 . 6.956 . 54.851 . 0.695 3.968 -3.243 17 . 34900 BGM C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 9.304 . 7.724 . 54.955 . 0.883 4.686 -2.054 18 . 34900 BGM O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 8.187 . 7.153 . 55.010 . 0.727 5.893 -1.922 19 . 34900 BGM C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 12.016 . 12.862 . 53.945 . 0.878 -0.312 0.578 20 . 34900 BGM C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 12.962 . 13.861 . 54.630 . 1.309 -1.697 0.152 21 . 34900 BGM O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 14.348 . 13.554 . 54.447 . 2.127 -2.250 1.180 22 . 34900 BGM OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . . . . . . . 1.788 -3.490 -4.532 23 . 34900 BGM BR BR BR BR . BR . . N 0 . . . 0 N N . . . . . . . . . . 2.374 2.788 2.685 24 . 34900 BGM HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 10.153 . 17.216 . 56.431 . -0.064 -1.754 -6.033 25 . 34900 BGM H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 11.126 . 14.402 . 57.603 . 0.551 -0.756 -2.359 26 . 34900 BGM H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 10.804 . 15.002 . 56.082 . 0.917 -2.495 -2.497 27 . 34900 BGM H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 13.555 . 13.860 . 56.675 . 3.008 -2.117 -1.157 28 . 34900 BGM H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 12.860 . 11.076 . 54.746 . 2.853 0.503 1.007 29 . 34900 BGM H21 H21 H21 1H2 . H . . N 0 . . . 1 N N . . . . 12.529 . 5.642 . 54.693 . 0.993 2.585 -5.428 30 . 34900 BGM H22 H22 H22 2H2 . H . . N 0 . . . 1 N N . . . . 13.375 . 6.831 . 55.485 . 0.113 1.240 -4.735 31 . 34900 BGM H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 10.365 . 5.940 . 54.820 . 0.406 4.493 -4.064 32 . 34900 BGM H2' H2' H2' 1H2* . H . . N 0 . . . 1 N N . . . . 12.300 . 12.560 . 52.909 . 0.008 0.008 -0.009 33 . 34900 BGM H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 N N . . . . 11.017 . 13.265 . 53.654 . 0.635 -0.225 1.641 34 . 34900 BGM H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 12.833 . 14.885 . 54.208 . 0.475 -2.383 -0.018 35 . 34900 BGM HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . 14.569 . 13.642 . 53.527 . 2.928 -1.706 1.218 36 . 34900 BGM HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . -0.707 . -0.561 . -0.294 . 1.686 -4.141 -5.258 37 . 34900 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 . 34900 BGM 2 . SING P OP2 N N 2 . 34900 BGM 3 . SING P O5' N N 3 . 34900 BGM 4 . SING P OP3 N N 4 . 34900 BGM 5 . SING OP2 HOP2 N N 5 . 34900 BGM 6 . SING O5' C5' N N 6 . 34900 BGM 7 . SING C5' C4' N N 7 . 34900 BGM 8 . SING C5' H5' N N 8 . 34900 BGM 9 . SING C5' H5'' N N 9 . 34900 BGM 10 . SING C4' O4' N N 10 . 34900 BGM 11 . SING C4' C3' N N 11 . 34900 BGM 12 . SING C4' H4' N N 12 . 34900 BGM 13 . SING O4' C1' N N 13 . 34900 BGM 14 . SING C1' N9 N N 14 . 34900 BGM 15 . SING C1' C2' N N 15 . 34900 BGM 16 . SING C1' H1' N N 16 . 34900 BGM 17 . SING N9 C8 Y N 17 . 34900 BGM 18 . SING N9 C4 Y N 18 . 34900 BGM 19 . DOUB C8 N7 Y N 19 . 34900 BGM 20 . SING C8 BR N N 20 . 34900 BGM 21 . SING N7 C5 Y N 21 . 34900 BGM 22 . DOUB C5 C4 Y N 22 . 34900 BGM 23 . SING C5 C6 N N 23 . 34900 BGM 24 . SING C4 N3 N N 24 . 34900 BGM 25 . DOUB N3 C2 N N 25 . 34900 BGM 26 . SING C2 N2 N N 26 . 34900 BGM 27 . SING C2 N1 N N 27 . 34900 BGM 28 . SING N2 H21 N N 28 . 34900 BGM 29 . SING N2 H22 N N 29 . 34900 BGM 30 . SING N1 C6 N N 30 . 34900 BGM 31 . SING N1 H1 N N 31 . 34900 BGM 32 . DOUB C6 O6 N N 32 . 34900 BGM 33 . SING C2' C3' N N 33 . 34900 BGM 34 . SING C2' H2' N N 34 . 34900 BGM 35 . SING C2' H2'' N N 35 . 34900 BGM 36 . SING C3' O3' N N 36 . 34900 BGM 37 . SING C3' H3' N N 37 . 34900 BGM 38 . SING O3' HO3' N N 38 . 34900 BGM 39 . SING OP3 HOP3 N N 39 . 34900 BGM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34900 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM DNA (33-MER), 0.2 mM [U-10% 13C; U-10% 15N] deoxyguanosine 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 . . . . 34900 1 2 'DNA (33-MER)' '[U-10% 13C; U-10% 15N] deoxyguanosine' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34900 1 3 'potassium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 34900 1 4 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34900 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 34900 _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 34900 1 pH 7.9 . pH 34900 1 pressure 1 . atm 34900 1 temperature 298 . K 34900 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34900 _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 . . 34900 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34900 1 'peak picking' . 34900 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34900 _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' . . 34900 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34900 2 'structure calculation' . 34900 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34900 _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' . . 34900 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34900 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 34900 _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 34900 _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 . . . 34900 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 34900 _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 . . . . . . . . . . . . . . . . . 34900 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34900 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34900 1 4 '1H-15N HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34900 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 34900 _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 protons' . . . . ppm 0 internal indirect 0.25144953 . . . . . 34900 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 34900 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 34900 _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' . . . 34900 1 2 '2D 1H-1H COSY' . . . 34900 1 3 '2D 1H-1H NOESY' . . . 34900 1 4 '1H-15N HMQC' . . . 34900 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 11.725 0.008 . 1 . . 1923 . A 1 DG H1 . 34900 1 2 . 1 . 1 1 1 DG H1' H 1 6.142 0.007 . 1 . . 1932 . A 1 DG H1' . 34900 1 3 . 1 . 1 1 1 DG H2' H 1 2.729 0.003 . 1 . . 1986 . A 1 DG H2' . 34900 1 4 . 1 . 1 1 1 DG H2'' H 1 3.201 0.005 . 1 . . 1961 . A 1 DG H2'' . 34900 1 5 . 1 . 1 1 1 DG H3' H 1 5.043 0.003 . 1 . . 2048 . A 1 DG H3' . 34900 1 6 . 1 . 1 1 1 DG H8 H 1 7.447 0.002 . 1 . . 1909 . A 1 DG H8 . 34900 1 7 . 1 . 1 1 1 DG C1' C 13 90.128 . . 1 . . 2082 . A 1 DG C1' . 34900 1 8 . 1 . 1 1 1 DG C2' C 13 39.438 0.018 . 1 . . 2080 . A 1 DG C2' . 34900 1 9 . 1 . 1 1 1 DG C8 C 13 141.297 . . 1 . . 2005 . A 1 DG C8 . 34900 1 10 . 1 . 1 2 2 DG H1 H 1 11.440 0.005 . 1 . . 1902 . A 2 DG H1 . 34900 1 11 . 1 . 1 2 2 DG H1' H 1 5.899 0.003 . 1 . . 1934 . A 2 DG H1' . 34900 1 12 . 1 . 1 2 2 DG H2' H 1 2.541 0.007 . 1 . . 1963 . A 2 DG H2' . 34900 1 13 . 1 . 1 2 2 DG H2'' H 1 2.732 0.004 . 1 . . 1962 . A 2 DG H2'' . 34900 1 14 . 1 . 1 2 2 DG H3' H 1 5.074 0.004 . 1 . . 2047 . A 2 DG H3' . 34900 1 15 . 1 . 1 2 2 DG H8 H 1 7.980 0.002 . 1 . . 1933 . A 2 DG H8 . 34900 1 16 . 1 . 1 2 2 DG C1' C 13 83.444 . . 1 . . 2078 . A 2 DG C1' . 34900 1 17 . 1 . 1 2 2 DG C2' C 13 42.340 0.019 . 1 . . 2079 . A 2 DG C2' . 34900 1 18 . 1 . 1 2 2 DG C8 C 13 138.411 . . 1 . . 2014 . A 2 DG C8 . 34900 1 19 . 1 . 1 3 3 DG H1 H 1 10.721 0.007 . 1 . . 1901 . A 3 DG H1 . 34900 1 20 . 1 . 1 3 3 DG H1' H 1 6.175 0.002 . 1 . . 2072 . A 3 DG H1' . 34900 1 21 . 1 . 1 3 3 DG H2' H 1 2.520 0.003 . 1 . . 2068 . A 3 DG H2' . 34900 1 22 . 1 . 1 3 3 DG H2'' H 1 2.638 0.002 . 1 . . 2054 . A 3 DG H2'' . 34900 1 23 . 1 . 1 3 3 DG H3' H 1 4.919 0.004 . 1 . . 2056 . A 3 DG H3' . 34900 1 24 . 1 . 1 3 3 DG H8 H 1 7.536 0.005 . 1 . . 2053 . A 3 DG H8 . 34900 1 25 . 1 . 1 3 3 DG C1' C 13 84.767 . . 1 . . 2073 . A 3 DG C1' . 34900 1 26 . 1 . 1 3 3 DG C2' C 13 42.661 0.052 . 1 . . 2075 . A 3 DG C2' . 34900 1 27 . 1 . 1 3 3 DG C8 C 13 137.534 . . 1 . . 2084 . A 3 DG C8 . 34900 1 28 . 1 . 1 4 4 DC H1' H 1 5.605 0.008 . 1 . . 2035 . A 4 DC H1' . 34900 1 29 . 1 . 1 4 4 DC H2' H 1 1.862 0.002 . 1 . . 1984 . A 4 DC H2' . 34900 1 30 . 1 . 1 4 4 DC H2'' H 1 2.253 0.006 . 1 . . 2034 . A 4 DC H2'' . 34900 1 31 . 1 . 1 4 4 DC H3' H 1 4.712 0.003 . 1 . . 2033 . A 4 DC H3' . 34900 1 32 . 1 . 1 4 4 DC H5 H 1 5.694 0.005 . 1 . . 1884 . A 4 DC H5 . 34900 1 33 . 1 . 1 4 4 DC H6 H 1 7.498 0.004 . 1 . . 1883 . A 4 DC H6 . 34900 1 34 . 1 . 1 4 4 DC C6 C 13 143.344 . . 1 . . 2008 . A 4 DC C6 . 34900 1 35 . 1 . 1 5 5 DG H1 H 1 13.085 0.002 . 1 . . 1958 . A 5 DG H1 . 34900 1 36 . 1 . 1 5 5 DG H1' H 1 6.032 0.002 . 1 . . 1876 . A 5 DG H1' . 34900 1 37 . 1 . 1 5 5 DG H2' H 1 2.816 0.002 . 1 . . 1977 . A 5 DG H2' . 34900 1 38 . 1 . 1 5 5 DG H2'' H 1 2.917 . . 1 . . 2062 . A 5 DG H2'' . 34900 1 39 . 1 . 1 5 5 DG H3' H 1 4.918 0.002 . 1 . . 2030 . A 5 DG H3' . 34900 1 40 . 1 . 1 5 5 DG H8 H 1 7.985 0.002 . 1 . . 1875 . A 5 DG H8 . 34900 1 41 . 1 . 1 5 5 DG C8 C 13 138.407 . . 1 . . 2013 . A 5 DG C8 . 34900 1 42 . 1 . 1 6 6 DC H1' H 1 5.617 0.002 . 1 . . 1872 . A 6 DC H1' . 34900 1 43 . 1 . 1 6 6 DC H2' H 1 2.033 0.002 . 1 . . 1973 . A 6 DC H2' . 34900 1 44 . 1 . 1 6 6 DC H2'' H 1 2.386 0.006 . 1 . . 1974 . A 6 DC H2'' . 34900 1 45 . 1 . 1 6 6 DC H3' H 1 4.844 0.0 . 1 . . 2026 . A 6 DC H3' . 34900 1 46 . 1 . 1 6 6 DC H5 H 1 5.453 0.003 . 1 . . 1874 . A 6 DC H5 . 34900 1 47 . 1 . 1 6 6 DC H6 H 1 7.397 0.002 . 1 . . 1873 . A 6 DC H6 . 34900 1 48 . 1 . 1 6 6 DC H41 H 1 8.510 0.005 . 1 . . 1878 . A 6 DC H41 . 34900 1 49 . 1 . 1 6 6 DC H42 H 1 6.565 0.004 . 1 . . 1959 . A 6 DC H42 . 34900 1 50 . 1 . 1 6 6 DC C6 C 13 142.416 . . 1 . . 2004 . A 6 DC C6 . 34900 1 51 . 1 . 1 7 7 DG H1 H 1 12.888 0.006 . 1 . . 1955 . A 7 DG H1 . 34900 1 52 . 1 . 1 7 7 DG H1' H 1 5.560 0.002 . 1 . . 1870 . A 7 DG H1' . 34900 1 53 . 1 . 1 7 7 DG H2' H 1 2.688 0.005 . 1 . . 1877 . A 7 DG H2' . 34900 1 54 . 1 . 1 7 7 DG H2'' H 1 2.785 0.002 . 1 . . 1975 . A 7 DG H2'' . 34900 1 55 . 1 . 1 7 7 DG H3' H 1 5.031 0.0 . 1 . . 2025 . A 7 DG H3' . 34900 1 56 . 1 . 1 7 7 DG H8 H 1 7.922 0.001 . 1 . . 1871 . A 7 DG H8 . 34900 1 57 . 1 . 1 7 7 DG C8 C 13 138.380 . . 1 . . 1993 . A 7 DG C8 . 34900 1 58 . 1 . 1 8 8 DA H1' H 1 5.962 0.002 . 1 . . 1843 . A 8 DA H1' . 34900 1 59 . 1 . 1 8 8 DA H2 H 1 7.666 0.005 . 1 . . 1953 . A 8 DA H2 . 34900 1 60 . 1 . 1 8 8 DA H2' H 1 2.359 0.003 . 1 . . 1867 . A 8 DA H2' . 34900 1 61 . 1 . 1 8 8 DA H2'' H 1 2.664 0.004 . 1 . . 1868 . A 8 DA H2'' . 34900 1 62 . 1 . 1 8 8 DA H3' H 1 5.014 0.001 . 1 . . 2024 . A 8 DA H3' . 34900 1 63 . 1 . 1 8 8 DA H8 H 1 7.966 0.002 . 1 . . 1869 . A 8 DA H8 . 34900 1 64 . 1 . 1 8 8 DA C8 C 13 141.050 . . 1 . . 1990 . A 8 DA C8 . 34900 1 65 . 1 . 1 9 9 DA H1' H 1 5.924 0.005 . 1 . . 1841 . A 9 DA H1' . 34900 1 66 . 1 . 1 9 9 DA H2 H 1 7.755 0.005 . 1 . . 1954 . A 9 DA H2 . 34900 1 67 . 1 . 1 9 9 DA H2' H 1 2.093 0.002 . 1 . . 1865 . A 9 DA H2' . 34900 1 68 . 1 . 1 9 9 DA H2'' H 1 2.458 0.002 . 1 . . 1866 . A 9 DA H2'' . 34900 1 69 . 1 . 1 9 9 DA H3' H 1 4.919 0.002 . 1 . . 2023 . A 9 DA H3' . 34900 1 70 . 1 . 1 9 9 DA H8 H 1 7.492 0.002 . 1 . . 1842 . A 9 DA H8 . 34900 1 71 . 1 . 1 9 9 DA C8 C 13 139.945 . . 1 . . 2000 . A 9 DA C8 . 34900 1 72 . 1 . 1 10 10 DG H1' H 1 5.407 0.003 . 1 . . 1838 . A 10 DG H1' . 34900 1 73 . 1 . 1 10 10 DG H2' H 1 2.659 0.004 . 1 . . 1862 . A 10 DG H2' . 34900 1 74 . 1 . 1 10 10 DG H2'' H 1 2.368 0.001 . 1 . . 1861 . A 10 DG H2'' . 34900 1 75 . 1 . 1 10 10 DG H3' H 1 4.836 0.0 . 1 . . 2021 . A 10 DG H3' . 34900 1 76 . 1 . 1 10 10 DG H8 H 1 8.075 0.001 . 1 . . 1840 . A 10 DG H8 . 34900 1 77 . 1 . 1 10 10 DG C8 C 13 139.028 . . 1 . . 1989 . A 10 DG C8 . 34900 1 78 . 1 . 1 11 11 DC H1' H 1 5.720 0.004 . 1 . . 1835 . A 11 DC H1' . 34900 1 79 . 1 . 1 11 11 DC H2' H 1 1.607 0.001 . 1 . . 1864 . A 11 DC H2' . 34900 1 80 . 1 . 1 11 11 DC H2'' H 1 2.057 0.003 . 1 . . 1863 . A 11 DC H2'' . 34900 1 81 . 1 . 1 11 11 DC H3' H 1 4.431 0.002 . 1 . . 2022 . A 11 DC H3' . 34900 1 82 . 1 . 1 11 11 DC H5 H 1 5.222 0.002 . 1 . . 1839 . A 11 DC H5 . 34900 1 83 . 1 . 1 11 11 DC H6 H 1 7.205 0.002 . 1 . . 1837 . A 11 DC H6 . 34900 1 84 . 1 . 1 11 11 DC C6 C 13 143.461 . . 1 . . 2003 . A 11 DC C6 . 34900 1 85 . 1 . 1 12 12 DA H1' H 1 6.338 0.003 . 1 . . 1834 . A 12 DA H1' . 34900 1 86 . 1 . 1 12 12 DA H2 H 1 8.069 0.002 . 1 . . 2058 . A 12 DA H2 . 34900 1 87 . 1 . 1 12 12 DA H2' H 1 3.032 0.002 . 1 . . 1850 . A 12 DA H2' . 34900 1 88 . 1 . 1 12 12 DA H2'' H 1 2.966 0.001 . 1 . . 1849 . A 12 DA H2'' . 34900 1 89 . 1 . 1 12 12 DA H3' H 1 4.835 0.001 . 1 . . 2020 . A 12 DA H3' . 34900 1 90 . 1 . 1 12 12 DA H8 H 1 8.107 0.002 . 1 . . 1833 . A 12 DA H8 . 34900 1 91 . 1 . 1 12 12 DA C2 C 13 155.510 . . 1 . . 2083 . A 12 DA C2 . 34900 1 92 . 1 . 1 12 12 DA C8 C 13 143.157 . . 1 . . 1988 . A 12 DA C8 . 34900 1 93 . 1 . 1 13 13 DT H1' H 1 5.717 0.002 . 1 . . 1844 . A 13 DT H1' . 34900 1 94 . 1 . 1 13 13 DT H2' H 1 2.154 0.001 . 1 . . 1852 . A 13 DT H2' . 34900 1 95 . 1 . 1 13 13 DT H2'' H 1 2.535 0.002 . 1 . . 1851 . A 13 DT H2'' . 34900 1 96 . 1 . 1 13 13 DT H3' H 1 4.795 0.002 . 1 . . 2038 . A 13 DT H3' . 34900 1 97 . 1 . 1 13 13 DT H6 H 1 7.438 0.002 . 1 . . 1836 . A 13 DT H6 . 34900 1 98 . 1 . 1 13 13 DT H71 H 1 1.863 0.002 . 1 . . 1845 . A 13 DT H71 . 34900 1 99 . 1 . 1 13 13 DT H72 H 1 1.863 0.002 . 1 . . 1845 . A 13 DT H72 . 34900 1 100 . 1 . 1 13 13 DT H73 H 1 1.863 0.002 . 1 . . 1845 . A 13 DT H73 . 34900 1 101 . 1 . 1 13 13 DT C6 C 13 139.410 . . 1 . . 1998 . A 13 DT C6 . 34900 1 102 . 1 . 1 14 14 DT H1' H 1 6.120 0.002 . 1 . . 1848 . A 14 DT H1' . 34900 1 103 . 1 . 1 14 14 DT H2' H 1 2.271 0.002 . 1 . . 1853 . A 14 DT H2' . 34900 1 104 . 1 . 1 14 14 DT H2'' H 1 2.562 0.001 . 1 . . 1854 . A 14 DT H2'' . 34900 1 105 . 1 . 1 14 14 DT H3 H 1 13.978 0.003 . 1 . . 1952 . A 14 DT H3 . 34900 1 106 . 1 . 1 14 14 DT H3' H 1 4.916 0.005 . 1 . . 2037 . A 14 DT H3' . 34900 1 107 . 1 . 1 14 14 DT H6 H 1 7.484 0.001 . 1 . . 1847 . A 14 DT H6 . 34900 1 108 . 1 . 1 14 14 DT H71 H 1 1.677 0.007 . 1 . . 1846 . A 14 DT H71 . 34900 1 109 . 1 . 1 14 14 DT H72 H 1 1.677 0.007 . 1 . . 1846 . A 14 DT H72 . 34900 1 110 . 1 . 1 14 14 DT H73 H 1 1.677 0.007 . 1 . . 1846 . A 14 DT H73 . 34900 1 111 . 1 . 1 14 14 DT C6 C 13 139.949 . . 1 . . 1999 . A 14 DT C6 . 34900 1 112 . 1 . 1 15 15 DC H1' H 1 5.762 0.002 . 1 . . 1857 . A 15 DC H1' . 34900 1 113 . 1 . 1 15 15 DC H2' H 1 2.117 0.002 . 1 . . 1858 . A 15 DC H2' . 34900 1 114 . 1 . 1 15 15 DC H2'' H 1 2.447 0.003 . 1 . . 1859 . A 15 DC H2'' . 34900 1 115 . 1 . 1 15 15 DC H3' H 1 4.909 0.004 . 1 . . 2036 . A 15 DC H3' . 34900 1 116 . 1 . 1 15 15 DC H5 H 1 5.764 0.003 . 1 . . 1856 . A 15 DC H5 . 34900 1 117 . 1 . 1 15 15 DC H6 H 1 7.564 0.002 . 1 . . 1855 . A 15 DC H6 . 34900 1 118 . 1 . 1 15 15 DC H41 H 1 8.612 0.006 . 1 . . 1879 . A 15 DC H41 . 34900 1 119 . 1 . 1 15 15 DC H42 H 1 6.989 0.004 . 1 . . 1960 . A 15 DC H42 . 34900 1 120 . 1 . 1 15 15 DC C6 C 13 143.643 . . 1 . . 2009 . A 15 DC C6 . 34900 1 121 . 1 . 1 16 16 DG H1 H 1 13.065 0.002 . 1 . . 1956 . A 16 DG H1 . 34900 1 122 . 1 . 1 16 16 DG H1' H 1 5.973 0.003 . 1 . . 1885 . A 16 DG H1' . 34900 1 123 . 1 . 1 16 16 DG H2' H 1 2.633 0.004 . 1 . . 1886 . A 16 DG H2' . 34900 1 124 . 1 . 1 16 16 DG H2'' H 1 2.754 0.002 . 1 . . 1887 . A 16 DG H2'' . 34900 1 125 . 1 . 1 16 16 DG H3' H 1 5.035 0.003 . 1 . . 2039 . A 16 DG H3' . 34900 1 126 . 1 . 1 16 16 DG H8 H 1 7.967 0.001 . 1 . . 1860 . A 16 DG H8 . 34900 1 127 . 1 . 1 16 16 DG C8 C 13 138.394 . . 1 . . 2011 . A 16 DG C8 . 34900 1 128 . 1 . 1 17 17 DC H1' H 1 6.252 0.002 . 1 . . 1890 . A 17 DC H1' . 34900 1 129 . 1 . 1 17 17 DC H2' H 1 2.441 0.004 . 1 . . 1888 . A 17 DC H2' . 34900 1 130 . 1 . 1 17 17 DC H2'' H 1 2.483 0.003 . 1 . . 1889 . A 17 DC H2'' . 34900 1 131 . 1 . 1 17 17 DC H3' H 1 4.914 0.001 . 1 . . 2041 . A 17 DC H3' . 34900 1 132 . 1 . 1 17 17 DC H5 H 1 5.653 0.001 . 1 . . 1881 . A 17 DC H5 . 34900 1 133 . 1 . 1 17 17 DC H6 H 1 7.636 0.003 . 1 . . 1882 . A 17 DC H6 . 34900 1 134 . 1 . 1 17 17 DC H41 H 1 8.446 0.001 . 1 . . 1880 . A 17 DC H41 . 34900 1 135 . 1 . 1 17 17 DC H42 H 1 6.768 0.001 . 1 . . 1957 . A 17 DC H42 . 34900 1 136 . 1 . 1 17 17 DC C6 C 13 143.603 . . 1 . . 2010 . A 17 DC C6 . 34900 1 137 . 1 . 1 18 18 DG H1 H 1 11.163 0.005 . 1 . . 1903 . A 18 DG H1 . 34900 1 138 . 1 . 1 18 18 DG H1' H 1 5.875 0.002 . 1 . . 1927 . A 18 DG H1' . 34900 1 139 . 1 . 1 18 18 DG H2' H 1 3.200 0.001 . 1 . . 1981 . A 18 DG H2' . 34900 1 140 . 1 . 1 18 18 DG H2'' H 1 2.848 0.0 . 1 . . 1980 . A 18 DG H2'' . 34900 1 141 . 1 . 1 18 18 DG H3' H 1 4.923 0.008 . 1 . . 2032 . A 18 DG H3' . 34900 1 142 . 1 . 1 18 18 DG H8 H 1 7.196 0.003 . 1 . . 1900 . A 18 DG H8 . 34900 1 143 . 1 . 1 18 18 DG C8 C 13 141.420 . . 1 . . 2002 . A 18 DG C8 . 34900 1 144 . 1 . 1 19 19 DG H1 H 1 11.656 0.002 . 1 . . 1895 . A 19 DG H1 . 34900 1 145 . 1 . 1 19 19 DG H1' H 1 5.631 0.005 . 1 . . 1930 . A 19 DG H1' . 34900 1 146 . 1 . 1 19 19 DG H2' H 1 2.578 0.005 . 1 . . 1983 . A 19 DG H2' . 34900 1 147 . 1 . 1 19 19 DG H2'' H 1 2.423 0.002 . 1 . . 1982 . A 19 DG H2'' . 34900 1 148 . 1 . 1 19 19 DG H3' H 1 4.975 0.005 . 1 . . 2027 . A 19 DG H3' . 34900 1 149 . 1 . 1 19 19 DG H8 H 1 7.962 0.002 . 1 . . 1910 . A 19 DG H8 . 34900 1 150 . 1 . 1 19 19 DG C8 C 13 138.378 . . 1 . . 2012 . A 19 DG C8 . 34900 1 151 . 1 . 1 20 20 DG H1 H 1 11.227 0.003 . 1 . . 1894 . A 20 DG H1 . 34900 1 152 . 1 . 1 20 20 DG H1' H 1 6.030 0.005 . 1 . . 1931 . A 20 DG H1' . 34900 1 153 . 1 . 1 20 20 DG H2' H 1 2.397 0.006 . 1 . . 1978 . A 20 DG H2' . 34900 1 154 . 1 . 1 20 20 DG H2'' H 1 2.732 0.002 . 1 . . 1979 . A 20 DG H2'' . 34900 1 155 . 1 . 1 20 20 DG H3' H 1 4.817 0.003 . 1 . . 2031 . A 20 DG H3' . 34900 1 156 . 1 . 1 20 20 DG H8 H 1 7.472 0.003 . 1 . . 1911 . A 20 DG H8 . 34900 1 157 . 1 . 1 20 20 DG C1' C 13 84.861 . . 1 . . 2089 . A 20 DG C1' . 34900 1 158 . 1 . 1 20 20 DG C2' C 13 40.562 0.035 . 1 . . 2090 . A 20 DG C2' . 34900 1 159 . 1 . 1 20 20 DG C8 C 13 136.470 0.056 . 1 . . 1997 . A 20 DG C8 . 34900 1 160 . 1 . 1 21 21 DG H1' H 1 5.586 0.0 . 1 . . 1951 . A 21 DG H1' . 34900 1 161 . 1 . 1 21 21 DG H2' H 1 2.352 0.001 . 1 . . 2065 . A 21 DG H2' . 34900 1 162 . 1 . 1 21 21 DG H2'' H 1 2.347 . . 1 . . 2066 . A 21 DG H2'' . 34900 1 163 . 1 . 1 21 21 DG H3' H 1 4.713 0.002 . 1 . . 2064 . A 21 DG H3' . 34900 1 164 . 1 . 1 21 21 DG H8 H 1 7.594 0.004 . 1 . . 1950 . A 21 DG H8 . 34900 1 165 . 1 . 1 21 21 DG C8 C 13 139.022 . . 1 . . 1996 . A 21 DG C8 . 34900 1 166 . 1 . 1 22 22 DT H2' H 1 2.352 . . 1 . . 2018 . A 22 DT H2' . 34900 1 167 . 1 . 1 22 22 DT H6 H 1 7.218 0.006 . 1 . . 1938 . A 22 DT H6 . 34900 1 168 . 1 . 1 22 22 DT H71 H 1 1.475 0.003 . 1 . . 1937 . A 22 DT H71 . 34900 1 169 . 1 . 1 22 22 DT H72 H 1 1.475 0.003 . 1 . . 1937 . A 22 DT H72 . 34900 1 170 . 1 . 1 22 22 DT H73 H 1 1.475 0.003 . 1 . . 1937 . A 22 DT H73 . 34900 1 171 . 1 . 1 23 23 DT H1' H 1 5.406 0.003 . 1 . . 1942 . A 23 DT H1' . 34900 1 172 . 1 . 1 23 23 DT H2' H 1 1.820 . . 2 . . 2016 . A 23 DT H2' . 34900 1 173 . 1 . 1 23 23 DT H2'' H 1 1.974 . . 2 . . 2017 . A 23 DT H2'' . 34900 1 174 . 1 . 1 23 23 DT H3' H 1 4.560 0.001 . 1 . . 2052 . A 23 DT H3' . 34900 1 175 . 1 . 1 23 23 DT H6 H 1 6.960 0.001 . 1 . . 1945 . A 23 DT H6 . 34900 1 176 . 1 . 1 23 23 DT H71 H 1 1.431 . . 1 . . 1944 . A 23 DT H71 . 34900 1 177 . 1 . 1 23 23 DT H72 H 1 1.431 . . 1 . . 1944 . A 23 DT H72 . 34900 1 178 . 1 . 1 23 23 DT H73 H 1 1.431 . . 1 . . 1944 . A 23 DT H73 . 34900 1 179 . 1 . 1 24 24 DA H1' H 1 6.090 0.0 . 1 . . 1941 . A 24 DA H1' . 34900 1 180 . 1 . 1 24 24 DA H2' H 1 2.112 0.002 . 1 . . 1947 . A 24 DA H2' . 34900 1 181 . 1 . 1 24 24 DA H2'' H 1 2.508 0.002 . 1 . . 1946 . A 24 DA H2'' . 34900 1 182 . 1 . 1 24 24 DA H3' H 1 4.665 0.001 . 1 . . 2045 . A 24 DA H3' . 34900 1 183 . 1 . 1 24 24 DA H8 H 1 7.888 0.003 . 1 . . 1940 . A 24 DA H8 . 34900 1 184 . 1 . 1 24 24 DA C8 C 13 140.905 . . 1 . . 1991 . A 24 DA C8 . 34900 1 185 . 1 . 1 25 25 DG H1 H 1 11.427 0.011 . 1 . . 1935 . A 25 DG H1 . 34900 1 186 . 1 . 1 25 25 DG H1' H 1 6.151 0.005 . 1 . . 1908 . A 25 DG H1' . 34900 1 187 . 1 . 1 25 25 DG H2' H 1 3.774 0.006 . 1 . . 1968 . A 25 DG H2' . 34900 1 188 . 1 . 1 25 25 DG H2'' H 1 3.196 0.005 . 1 . . 1969 . A 25 DG H2'' . 34900 1 189 . 1 . 1 25 25 DG H3' H 1 4.895 0.008 . 1 . . 2061 . A 25 DG H3' . 34900 1 190 . 1 . 1 25 25 DG H8 H 1 7.446 0.003 . 1 . . 1904 . A 25 DG H8 . 34900 1 191 . 1 . 1 25 25 DG C1' C 13 89.149 . . 1 . . 2077 . A 25 DG C1' . 34900 1 192 . 1 . 1 25 25 DG C2' C 13 35.490 0.031 . 1 . . 2076 . A 25 DG C2' . 34900 1 193 . 1 . 1 25 25 DG C8 C 13 142.174 0.008 . 1 . . 2006 . A 25 DG C8 . 34900 1 194 . 1 . 1 26 26 BGM H1 H 1 11.463 0.004 . 1 . . 1924 . A 26 BGM H1 . 34900 1 195 . 1 . 1 27 27 DG H1 H 1 11.791 0.002 . 1 . . 1907 . A 27 DG H1 . 34900 1 196 . 1 . 1 27 27 DG H1' H 1 5.915 0.006 . 1 . . 1920 . A 27 DG H1' . 34900 1 197 . 1 . 1 27 27 DG H2' H 1 2.413 0.003 . 1 . . 2067 . A 27 DG H2' . 34900 1 198 . 1 . 1 27 27 DG H2'' H 1 2.522 0.004 . 1 . . 2059 . A 27 DG H2'' . 34900 1 199 . 1 . 1 27 27 DG H3' H 1 5.018 0.004 . 1 . . 2049 . A 27 DG H3' . 34900 1 200 . 1 . 1 27 27 DG H8 H 1 7.961 0.003 . 1 . . 1922 . A 27 DG H8 . 34900 1 201 . 1 . 1 27 27 DG C1' C 13 83.971 . . 1 . . 2087 . A 27 DG C1' . 34900 1 202 . 1 . 1 27 27 DG C2' C 13 41.637 0.061 . 1 . . 2088 . A 27 DG C2' . 34900 1 203 . 1 . 1 27 27 DG C8 C 13 138.326 0.064 . 1 . . 2015 . A 27 DG C8 . 34900 1 204 . 1 . 1 28 28 DT H1' H 1 6.156 0.004 . 1 . . 1918 . A 28 DT H1' . 34900 1 205 . 1 . 1 28 28 DT H2' H 1 2.084 0.004 . 1 . . 1916 . A 28 DT H2' . 34900 1 206 . 1 . 1 28 28 DT H2'' H 1 2.499 0.003 . 1 . . 1917 . A 28 DT H2'' . 34900 1 207 . 1 . 1 28 28 DT H3' H 1 4.792 0.01 . 1 . . 2051 . A 28 DT H3' . 34900 1 208 . 1 . 1 28 28 DT H6 H 1 7.588 0.002 . 1 . . 1919 . A 28 DT H6 . 34900 1 209 . 1 . 1 28 28 DT H71 H 1 1.832 0.003 . 1 . . 1921 . A 28 DT H71 . 34900 1 210 . 1 . 1 28 28 DT H72 H 1 1.832 0.003 . 1 . . 1921 . A 28 DT H72 . 34900 1 211 . 1 . 1 28 28 DT H73 H 1 1.832 0.003 . 1 . . 1921 . A 28 DT H73 . 34900 1 212 . 1 . 1 29 29 DT H1' H 1 5.646 0.002 . 1 . . 1899 . A 29 DT H1' . 34900 1 213 . 1 . 1 29 29 DT H2' H 1 1.877 0.002 . 1 . . 1915 . A 29 DT H2' . 34900 1 214 . 1 . 1 29 29 DT H2'' H 1 2.275 0.001 . 1 . . 1914 . A 29 DT H2'' . 34900 1 215 . 1 . 1 29 29 DT H3' H 1 4.555 0.0 . 1 . . 2028 . A 29 DT H3' . 34900 1 216 . 1 . 1 29 29 DT H6 H 1 7.252 0.002 . 1 . . 1912 . A 29 DT H6 . 34900 1 217 . 1 . 1 29 29 DT H71 H 1 1.658 0.003 . 1 . . 1943 . A 29 DT H71 . 34900 1 218 . 1 . 1 29 29 DT H72 H 1 1.658 0.003 . 1 . . 1943 . A 29 DT H72 . 34900 1 219 . 1 . 1 29 29 DT H73 H 1 1.658 0.003 . 1 . . 1943 . A 29 DT H73 . 34900 1 220 . 1 . 1 29 29 DT C6 C 13 139.289 . . 1 . . 2001 . A 29 DT C6 . 34900 1 221 . 1 . 1 30 30 DA H1' H 1 5.938 0.003 . 1 . . 1898 . A 30 DA H1' . 34900 1 222 . 1 . 1 30 30 DA H2' H 1 1.841 0.004 . 1 . . 1971 . A 30 DA H2' . 34900 1 223 . 1 . 1 30 30 DA H2'' H 1 2.484 0.005 . 1 . . 1972 . A 30 DA H2'' . 34900 1 224 . 1 . 1 30 30 DA H3' H 1 4.726 0.001 . 1 . . 2046 . A 30 DA H3' . 34900 1 225 . 1 . 1 30 30 DA H8 H 1 7.804 0.002 . 1 . . 1897 . A 30 DA H8 . 34900 1 226 . 1 . 1 30 30 DA C8 C 13 140.923 . . 1 . . 1992 . A 30 DA C8 . 34900 1 227 . 1 . 1 31 31 DG H1 H 1 11.584 0.002 . 1 . . 1896 . A 31 DG H1 . 34900 1 228 . 1 . 1 31 31 DG H1' H 1 6.124 0.005 . 1 . . 1926 . A 31 DG H1' . 34900 1 229 . 1 . 1 31 31 DG H2' H 1 3.732 0.003 . 1 . . 1967 . A 31 DG H2' . 34900 1 230 . 1 . 1 31 31 DG H2'' H 1 3.089 0.0 . 1 . . 1964 . A 31 DG H2'' . 34900 1 231 . 1 . 1 31 31 DG H3' H 1 4.874 0.003 . 1 . . 2043 . A 31 DG H3' . 34900 1 232 . 1 . 1 31 31 DG H8 H 1 7.589 0.002 . 1 . . 1891 . A 31 DG H8 . 34900 1 233 . 1 . 1 31 31 DG C1' C 13 89.704 . . 1 . . 2070 . A 31 DG C1' . 34900 1 234 . 1 . 1 31 31 DG C2' C 13 34.761 0.078 . 1 . . 2071 . A 31 DG C2' . 34900 1 235 . 1 . 1 31 31 DG C8 C 13 141.889 0.018 . 1 . . 2007 . A 31 DG C8 . 34900 1 236 . 1 . 1 32 32 DG H1 H 1 11.392 0.003 . 1 . . 1906 . A 32 DG H1 . 34900 1 237 . 1 . 1 32 32 DG H1' H 1 5.848 0.003 . 1 . . 1925 . A 32 DG H1' . 34900 1 238 . 1 . 1 32 32 DG H2' H 1 2.438 0.005 . 1 . . 1966 . A 32 DG H2' . 34900 1 239 . 1 . 1 32 32 DG H2'' H 1 2.786 0.002 . 1 . . 1965 . A 32 DG H2'' . 34900 1 240 . 1 . 1 32 32 DG H3' H 1 5.010 0.001 . 1 . . 2042 . A 32 DG H3' . 34900 1 241 . 1 . 1 32 32 DG H8 H 1 7.840 0.002 . 1 . . 1892 . A 32 DG H8 . 34900 1 242 . 1 . 1 32 32 DG C1' C 13 84.025 . . 1 . . 2085 . A 32 DG C1' . 34900 1 243 . 1 . 1 32 32 DG C2' C 13 42.553 . . 1 . . 2086 . A 32 DG C2' . 34900 1 244 . 1 . 1 32 32 DG C8 C 13 138.407 0.02 . 1 . . 1994 . A 32 DG C8 . 34900 1 245 . 1 . 1 33 33 DG H1 H 1 11.046 0.0 . 1 . . 1905 . A 33 DG H1 . 34900 1 246 . 1 . 1 33 33 DG H1' H 1 6.276 0.004 . 1 . . 1928 . A 33 DG H1' . 34900 1 247 . 1 . 1 33 33 DG H2' H 1 2.461 0.002 . 1 . . 1970 . A 33 DG H2' . 34900 1 248 . 1 . 1 33 33 DG H2'' H 1 2.324 0.003 . 1 . . 1939 . A 33 DG H2'' . 34900 1 249 . 1 . 1 33 33 DG H3' H 1 4.673 0.002 . 1 . . 2044 . A 33 DG H3' . 34900 1 250 . 1 . 1 33 33 DG H8 H 1 7.746 0.002 . 1 . . 1893 . A 33 DG H8 . 34900 1 251 . 1 . 1 33 33 DG C8 C 13 137.916 . . 1 . . 1995 . A 33 DG C8 . 34900 1 stop_ save_