data_34833 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34833 _Entry.Title ; Three-layered basket-type G-quadruplex from a G-rich sequence with five G-runs ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-13 _Entry.Accession_date 2023-07-13 _Entry.Last_release_date 2023-11-07 _Entry.Original_release_date 2023-11-07 _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. . . 34833 2 N. Schroeder N. . . . 34833 3 J. Jana J. . . . 34833 4 K. Weisz K. . . . 34833 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 8-Bromo-guanosine . 34833 DNA . 34833 G-quadruplex . 34833 antiparallel . 34833 basket-type . 34833 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34833 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 34833 '1H chemical shifts' 137 34833 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 . . 2023-11-11 . original BMRB . 34833 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8PSC 'BMRB Entry Tracking System' 34833 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34833 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37751488 _Citation.DOI 10.1021/jacs.3c08336 _Citation.Full_citation . _Citation.Title ; Showcasing Different G-Quadruplex Folds of a G-Rich Sequence: Between Rule-Based Prediction and Butterfly Effect. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 145 _Citation.Journal_issue 40 _Citation.Journal_ASTM JACSAT _Citation.Journal_ISSN 1520-5126 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 22194 _Citation.Page_last 22205 _Citation.Year 2023 _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. . . 34833 1 2 N. Schroder N. . . . 34833 1 3 J. Jana J. . . . 34833 1 4 G. Chojetzki G. . . . 34833 1 5 K. Weisz K. . . . 34833 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34833 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*AP*GP*(BG)P*GP*TP*AP*GP*GP*GP*CP*GP*GP*CP*GP*GP*GP*GP*CP*AP*GP*GP*GP*T)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34833 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34833 _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 ; AGXGTAGGGCGGCGGGGCAG GGT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7387.578 _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 . DA . 34833 1 2 . DG . 34833 1 3 . BGM . 34833 1 4 . DG . 34833 1 5 . DT . 34833 1 6 . DA . 34833 1 7 . DG . 34833 1 8 . DG . 34833 1 9 . DG . 34833 1 10 . DC . 34833 1 11 . DG . 34833 1 12 . DG . 34833 1 13 . DC . 34833 1 14 . DG . 34833 1 15 . DG . 34833 1 16 . DG . 34833 1 17 . DG . 34833 1 18 . DC . 34833 1 19 . DA . 34833 1 20 . DG . 34833 1 21 . DG . 34833 1 22 . DG . 34833 1 23 . DT . 34833 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 . DA 1 1 34833 1 . DG 2 2 34833 1 . BGM 3 3 34833 1 . DG 4 4 34833 1 . DT 5 5 34833 1 . DA 6 6 34833 1 . DG 7 7 34833 1 . DG 8 8 34833 1 . DG 9 9 34833 1 . DC 10 10 34833 1 . DG 11 11 34833 1 . DG 12 12 34833 1 . DC 13 13 34833 1 . DG 14 14 34833 1 . DG 15 15 34833 1 . DG 16 16 34833 1 . DG 17 17 34833 1 . DC 18 18 34833 1 . DA 19 19 34833 1 . DG 20 20 34833 1 . DG 21 21 34833 1 . DG 22 22 34833 1 . DT 23 23 34833 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 34833 _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 . . . . . . . . . . . . . 34833 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 34833 _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' . . . . . . . . . . . . . . . . 34833 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 34833 _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 34833 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 34833 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 34833 BGM KUFMHNJQBUZBPA-VPENINKCSA-N InChIKey InChI 1.03 34833 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 34833 BGM NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1 SMILES CACTVS 3.341 34833 BGM O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O SMILES ACDLabs 10.04 34833 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 34833 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 34833 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 . 34833 BGM OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 12.970 . 18.062 . 58.071 . 2.848 -1.580 -5.997 2 . 34833 BGM OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 10.861 . 17.778 . 56.725 . 0.345 -1.506 -5.177 3 . 34833 BGM O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 12.533 . 15.896 . 56.982 . 2.211 -1.232 -3.468 4 . 34833 BGM C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 11.692 . 14.763 . 56.713 . 1.348 -1.500 -2.377 5 . 34833 BGM C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 12.607 . 13.719 . 56.107 . 2.156 -1.432 -1.088 6 . 34833 BGM O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 11.998 . 12.424 . 56.238 . 2.678 -0.093 -0.958 7 . 34833 BGM C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 11.998 . 11.748 . 54.968 . 2.101 0.516 0.211 8 . 34833 BGM N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 10.821 . 10.901 . 54.966 . 1.818 1.923 -0.049 9 . 34833 BGM C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 9.480 . 11.209 . 55.074 . 1.884 2.962 0.852 10 . 34833 BGM N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 8.682 . 10.178 . 55.088 . 1.567 4.121 0.309 11 . 34833 BGM C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 9.561 . 9.109 . 54.981 . 1.288 3.811 -0.989 12 . 34833 BGM C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 10.863 . 9.534 . 54.910 . 1.433 2.468 -1.242 13 . 34833 BGM N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 11.976 . 8.784 . 54.817 . 1.247 1.795 -2.398 14 . 34833 BGM C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 11.714 . 7.492 . 54.786 . 0.875 2.572 -3.392 15 . 34833 BGM N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 12.732 . 6.642 . 54.717 . 0.635 2.081 -4.649 16 . 34833 BGM N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 10.453 . 6.956 . 54.851 . 0.695 3.968 -3.243 17 . 34833 BGM C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 9.304 . 7.724 . 54.955 . 0.883 4.686 -2.054 18 . 34833 BGM O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 8.187 . 7.153 . 55.010 . 0.727 5.893 -1.922 19 . 34833 BGM C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 12.016 . 12.862 . 53.945 . 0.878 -0.312 0.578 20 . 34833 BGM C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 12.962 . 13.861 . 54.630 . 1.309 -1.697 0.152 21 . 34833 BGM O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 14.348 . 13.554 . 54.447 . 2.127 -2.250 1.180 22 . 34833 BGM OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . . . . . . . 1.788 -3.490 -4.532 23 . 34833 BGM BR BR BR BR . BR . . N 0 . . . 0 N N . . . . . . . . . . 2.374 2.788 2.685 24 . 34833 BGM HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 10.153 . 17.216 . 56.431 . -0.064 -1.754 -6.033 25 . 34833 BGM H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 11.126 . 14.402 . 57.603 . 0.551 -0.756 -2.359 26 . 34833 BGM H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 10.804 . 15.002 . 56.082 . 0.917 -2.495 -2.497 27 . 34833 BGM H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 13.555 . 13.860 . 56.675 . 3.008 -2.117 -1.157 28 . 34833 BGM H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 12.860 . 11.076 . 54.746 . 2.853 0.503 1.007 29 . 34833 BGM H21 H21 H21 1H2 . H . . N 0 . . . 1 N N . . . . 12.529 . 5.642 . 54.693 . 0.993 2.585 -5.428 30 . 34833 BGM H22 H22 H22 2H2 . H . . N 0 . . . 1 N N . . . . 13.375 . 6.831 . 55.485 . 0.113 1.240 -4.735 31 . 34833 BGM H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 10.365 . 5.940 . 54.820 . 0.406 4.493 -4.064 32 . 34833 BGM H2' H2' H2' 1H2* . H . . N 0 . . . 1 N N . . . . 12.300 . 12.560 . 52.909 . 0.008 0.008 -0.009 33 . 34833 BGM H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 N N . . . . 11.017 . 13.265 . 53.654 . 0.635 -0.225 1.641 34 . 34833 BGM H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 12.833 . 14.885 . 54.208 . 0.475 -2.383 -0.018 35 . 34833 BGM HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . 14.569 . 13.642 . 53.527 . 2.928 -1.706 1.218 36 . 34833 BGM HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . -0.707 . -0.561 . -0.294 . 1.686 -4.141 -5.258 37 . 34833 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 . 34833 BGM 2 . SING P OP2 N N 2 . 34833 BGM 3 . SING P O5' N N 3 . 34833 BGM 4 . SING P OP3 N N 4 . 34833 BGM 5 . SING OP2 HOP2 N N 5 . 34833 BGM 6 . SING O5' C5' N N 6 . 34833 BGM 7 . SING C5' C4' N N 7 . 34833 BGM 8 . SING C5' H5' N N 8 . 34833 BGM 9 . SING C5' H5'' N N 9 . 34833 BGM 10 . SING C4' O4' N N 10 . 34833 BGM 11 . SING C4' C3' N N 11 . 34833 BGM 12 . SING C4' H4' N N 12 . 34833 BGM 13 . SING O4' C1' N N 13 . 34833 BGM 14 . SING C1' N9 N N 14 . 34833 BGM 15 . SING C1' C2' N N 15 . 34833 BGM 16 . SING C1' H1' N N 16 . 34833 BGM 17 . SING N9 C8 Y N 17 . 34833 BGM 18 . SING N9 C4 Y N 18 . 34833 BGM 19 . DOUB C8 N7 Y N 19 . 34833 BGM 20 . SING C8 BR N N 20 . 34833 BGM 21 . SING N7 C5 Y N 21 . 34833 BGM 22 . DOUB C5 C4 Y N 22 . 34833 BGM 23 . SING C5 C6 N N 23 . 34833 BGM 24 . SING C4 N3 N N 24 . 34833 BGM 25 . DOUB N3 C2 N N 25 . 34833 BGM 26 . SING C2 N2 N N 26 . 34833 BGM 27 . SING C2 N1 N N 27 . 34833 BGM 28 . SING N2 H21 N N 28 . 34833 BGM 29 . SING N2 H22 N N 29 . 34833 BGM 30 . SING N1 C6 N N 30 . 34833 BGM 31 . SING N1 H1 N N 31 . 34833 BGM 32 . DOUB C6 O6 N N 32 . 34833 BGM 33 . SING C2' C3' N N 33 . 34833 BGM 34 . SING C2' H2' N N 34 . 34833 BGM 35 . SING C2' H2'' N N 35 . 34833 BGM 36 . SING C3' O3' N N 36 . 34833 BGM 37 . SING C3' H3' N N 37 . 34833 BGM 38 . SING O3' HO3' N N 38 . 34833 BGM 39 . SING OP3 HOP3 N N 39 . 34833 BGM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34833 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM DNA, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 1 $entity_1 . . 0.3 . . mM . . . . 34833 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 34833 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 34833 1 pH 7.0 . pH 34833 1 pressure 1 . atm 34833 1 temperature 303 . K 34833 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34833 _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 . . 34833 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34833 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34833 _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' . . 34833 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34833 2 'structure calculation' . 34833 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34833 _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' . . 34833 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34833 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 34833 _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 34833 _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 . . . 34833 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 34833 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34833 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34833 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34833 1 4 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34833 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 34833 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Chemical shifts were referenced through water following its temperature dependence water resonance' 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 4.73 internal indirect 0.25144953 . . . . . 34833 1 H 1 TSP protons . . . . ppm 4.73 internal direct 1 . . . . . 34833 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 34833 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC aromatic' . . . 34833 1 2 '2D 1H-15N HSQC' . . . 34833 1 3 '2D 1H-1H NOESY' . . . 34833 1 4 '2D DQF-COSY' . . . 34833 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 DA H1' H 1 6.180 0.003 . 1 . . 978 . A 1 DA H1' . 34833 1 2 . 1 . 1 1 1 DA H2 H 1 7.773 0.006 . 1 . . 1070 . A 1 DA H2 . 34833 1 3 . 1 . 1 1 1 DA H2' H 1 2.396 0.002 . 1 . . 1059 . A 1 DA H2' . 34833 1 4 . 1 . 1 1 1 DA H2'' H 1 2.680 0.004 . 1 . . 1058 . A 1 DA H2'' . 34833 1 5 . 1 . 1 1 1 DA H3' H 1 4.827 0.001 . 1 . . 1071 . A 1 DA H3' . 34833 1 6 . 1 . 1 1 1 DA H8 H 1 7.978 0.001 . 1 . . 977 . A 1 DA H8 . 34833 1 7 . 1 . 1 1 1 DA C8 C 13 140.895 . . 1 . . 1222 . A 1 DA C8 . 34833 1 8 . 1 . 1 2 2 DG H1 H 1 11.531 0.005 . 1 . . 1112 . A 2 DG H1 . 34833 1 9 . 1 . 1 2 2 DG H1' H 1 5.983 0.003 . 1 . . 1014 . A 2 DG H1' . 34833 1 10 . 1 . 1 2 2 DG H2' H 1 3.881 0.004 . 1 . . 1093 . A 2 DG H2' . 34833 1 11 . 1 . 1 2 2 DG H2'' H 1 3.161 0.004 . 1 . . 1092 . A 2 DG H2'' . 34833 1 12 . 1 . 1 2 2 DG H3' H 1 4.918 0.002 . 1 . . 1072 . A 2 DG H3' . 34833 1 13 . 1 . 1 2 2 DG H8 H 1 7.208 0.002 . 1 . . 1013 . A 2 DG H8 . 34833 1 14 . 1 . 1 2 2 DG C8 C 13 141.328 . . 1 . . 1238 . A 2 DG C8 . 34833 1 15 . 1 . 1 4 4 DG H1 H 1 11.556 0.003 . 1 . . 1015 . A 4 DG H1 . 34833 1 16 . 1 . 1 4 4 DG H1' H 1 6.107 0.005 . 1 . . 968 . A 4 DG H1' . 34833 1 17 . 1 . 1 4 4 DG H2' H 1 2.573 0.002 . 1 . . 1030 . A 4 DG H2' . 34833 1 18 . 1 . 1 4 4 DG H2'' H 1 2.804 0.003 . 1 . . 1031 . A 4 DG H2'' . 34833 1 19 . 1 . 1 4 4 DG H3' H 1 4.915 0.001 . 1 . . 1074 . A 4 DG H3' . 34833 1 20 . 1 . 1 4 4 DG H8 H 1 8.003 0.002 . 1 . . 967 . A 4 DG H8 . 34833 1 21 . 1 . 1 4 4 DG C5 C 13 116.850 . . 1 . . 1111 . A 4 DG C5 . 34833 1 22 . 1 . 1 4 4 DG C8 C 13 138.467 . . 1 . . 1221 . A 4 DG C8 . 34833 1 23 . 1 . 1 5 5 DT H1' H 1 5.136 0.002 . 1 . . 969 . A 5 DT H1' . 34833 1 24 . 1 . 1 5 5 DT H2' H 1 1.023 0.002 . 1 . . 972 . A 5 DT H2' . 34833 1 25 . 1 . 1 5 5 DT H2'' H 1 1.781 0.003 . 1 . . 973 . A 5 DT H2'' . 34833 1 26 . 1 . 1 5 5 DT H3' H 1 4.376 0.002 . 1 . . 1075 . A 5 DT H3' . 34833 1 27 . 1 . 1 5 5 DT H6 H 1 6.714 0.001 . 1 . . 965 . A 5 DT H6 . 34833 1 28 . 1 . 1 5 5 DT H71 H 1 1.592 0.002 . 1 . . 966 . A 5 DT H71 . 34833 1 29 . 1 . 1 5 5 DT H72 H 1 1.592 0.002 . 1 . . 966 . A 5 DT H72 . 34833 1 30 . 1 . 1 5 5 DT H73 H 1 1.592 0.002 . 1 . . 966 . A 5 DT H73 . 34833 1 31 . 1 . 1 5 5 DT C6 C 13 136.646 . . 1 . . 1241 . A 5 DT C6 . 34833 1 32 . 1 . 1 6 6 DA H1' H 1 6.093 0.003 . 1 . . 974 . A 6 DA H1' . 34833 1 33 . 1 . 1 6 6 DA H2' H 1 2.427 0.002 . 1 . . 975 . A 6 DA H2' . 34833 1 34 . 1 . 1 6 6 DA H2'' H 1 2.429 0.003 . 1 . . 976 . A 6 DA H2'' . 34833 1 35 . 1 . 1 6 6 DA H3' H 1 4.563 0.002 . 1 . . 1076 . A 6 DA H3' . 34833 1 36 . 1 . 1 6 6 DA H4' H 1 3.177 0.002 . 1 . . 1134 . A 6 DA H4' . 34833 1 37 . 1 . 1 6 6 DA H5' H 1 2.930 0.002 . 2 . . 1135 . A 6 DA H5' . 34833 1 38 . 1 . 1 6 6 DA H5'' H 1 3.263 0.002 . 2 . . 1136 . A 6 DA H5'' . 34833 1 39 . 1 . 1 6 6 DA H8 H 1 7.901 0.002 . 1 . . 971 . A 6 DA H8 . 34833 1 40 . 1 . 1 6 6 DA C8 C 13 142.369 . . 1 . . 1223 . A 6 DA C8 . 34833 1 41 . 1 . 1 7 7 DG H1 H 1 11.877 0.002 . 1 . . 1113 . A 7 DG H1 . 34833 1 42 . 1 . 1 7 7 DG H1' H 1 6.030 0.004 . 1 . . 1007 . A 7 DG H1' . 34833 1 43 . 1 . 1 7 7 DG H2' H 1 3.586 0.0 . 1 . . 1055 . A 7 DG H2' . 34833 1 44 . 1 . 1 7 7 DG H2'' H 1 2.879 0.002 . 1 . . 1065 . A 7 DG H2'' . 34833 1 45 . 1 . 1 7 7 DG H3' H 1 4.789 0.003 . 1 . . 1077 . A 7 DG H3' . 34833 1 46 . 1 . 1 7 7 DG H8 H 1 7.379 0.001 . 1 . . 1008 . A 7 DG H8 . 34833 1 47 . 1 . 1 7 7 DG C8 C 13 142.153 . . 1 . . 1234 . A 7 DG C8 . 34833 1 48 . 1 . 1 8 8 DG H1 H 1 11.294 0.003 . 1 . . 1034 . A 8 DG H1 . 34833 1 49 . 1 . 1 8 8 DG H1' H 1 5.690 0.004 . 1 . . 1004 . A 8 DG H1' . 34833 1 50 . 1 . 1 8 8 DG H2' H 1 2.463 0.003 . 1 . . 1066 . A 8 DG H2' . 34833 1 51 . 1 . 1 8 8 DG H2'' H 1 2.587 0.005 . 1 . . 1005 . A 8 DG H2'' . 34833 1 52 . 1 . 1 8 8 DG H3' H 1 5.002 0.002 . 1 . . 1078 . A 8 DG H3' . 34833 1 53 . 1 . 1 8 8 DG H8 H 1 7.859 0.002 . 1 . . 1006 . A 8 DG H8 . 34833 1 54 . 1 . 1 8 8 DG C8 C 13 138.062 . . 1 . . 1227 . A 8 DG C8 . 34833 1 55 . 1 . 1 9 9 DG H1 H 1 11.725 0.003 . 1 . . 1044 . A 9 DG H1 . 34833 1 56 . 1 . 1 9 9 DG H1' H 1 6.153 0.003 . 1 . . 995 . A 9 DG H1' . 34833 1 57 . 1 . 1 9 9 DG H2' H 1 2.434 0.003 . 1 . . 982 . A 9 DG H2' . 34833 1 58 . 1 . 1 9 9 DG H2'' H 1 2.756 0.003 . 1 . . 983 . A 9 DG H2'' . 34833 1 59 . 1 . 1 9 9 DG H3' H 1 4.955 0.002 . 1 . . 1079 . A 9 DG H3' . 34833 1 60 . 1 . 1 9 9 DG H8 H 1 7.695 0.003 . 1 . . 981 . A 9 DG H8 . 34833 1 61 . 1 . 1 9 9 DG C8 C 13 137.443 . . 1 . . 1230 . A 9 DG C8 . 34833 1 62 . 1 . 1 10 10 DC H1' H 1 5.231 0.004 . 1 . . 994 . A 10 DC H1' . 34833 1 63 . 1 . 1 10 10 DC H2' H 1 1.047 0.002 . 1 . . 987 . A 10 DC H2' . 34833 1 64 . 1 . 1 10 10 DC H2'' H 1 1.954 0.003 . 1 . . 986 . A 10 DC H2'' . 34833 1 65 . 1 . 1 10 10 DC H3' H 1 4.521 0.001 . 1 . . 1081 . A 10 DC H3' . 34833 1 66 . 1 . 1 10 10 DC H5 H 1 5.699 0.003 . 1 . . 996 . A 10 DC H5 . 34833 1 67 . 1 . 1 10 10 DC H6 H 1 6.983 0.001 . 1 . . 984 . A 10 DC H6 . 34833 1 68 . 1 . 1 10 10 DC H41 H 1 8.366 0.004 . 1 . . 1028 . A 10 DC H41 . 34833 1 69 . 1 . 1 10 10 DC H42 H 1 6.914 0.003 . 1 . . 1029 . A 10 DC H42 . 34833 1 70 . 1 . 1 10 10 DC C6 C 13 142.380 . . 1 . . 1239 . A 10 DC C6 . 34833 1 71 . 1 . 1 11 11 DG H1' H 1 5.628 0.004 . 1 . . 997 . A 11 DG H1' . 34833 1 72 . 1 . 1 11 11 DG H2' H 1 2.281 0.005 . 1 . . 990 . A 11 DG H2' . 34833 1 73 . 1 . 1 11 11 DG H2'' H 1 2.193 0.002 . 1 . . 989 . A 11 DG H2'' . 34833 1 74 . 1 . 1 11 11 DG H3' H 1 4.652 0.002 . 1 . . 1082 . A 11 DG H3' . 34833 1 75 . 1 . 1 11 11 DG H8 H 1 7.703 0.002 . 1 . . 988 . A 11 DG H8 . 34833 1 76 . 1 . 1 11 11 DG C8 C 13 139.332 . . 1 . . 1232 . A 11 DG C8 . 34833 1 77 . 1 . 1 12 12 DG H1' H 1 5.739 0.003 . 1 . . 998 . A 12 DG H1' . 34833 1 78 . 1 . 1 12 12 DG H2' H 1 2.390 0.004 . 1 . . 993 . A 12 DG H2' . 34833 1 79 . 1 . 1 12 12 DG H2'' H 1 2.118 0.001 . 1 . . 992 . A 12 DG H2'' . 34833 1 80 . 1 . 1 12 12 DG H3' H 1 4.519 0.0 . 1 . . 1083 . A 12 DG H3' . 34833 1 81 . 1 . 1 12 12 DG H8 H 1 7.738 0.002 . 1 . . 991 . A 12 DG H8 . 34833 1 82 . 1 . 1 12 12 DG C8 C 13 139.000 . . 1 . . 1231 . A 12 DG C8 . 34833 1 83 . 1 . 1 13 13 DC H1' H 1 5.499 0.001 . 1 . . 1000 . A 13 DC H1' . 34833 1 84 . 1 . 1 13 13 DC H2' H 1 2.143 0.002 . 1 . . 1002 . A 13 DC H2' . 34833 1 85 . 1 . 1 13 13 DC H2'' H 1 2.235 0.002 . 1 . . 1001 . A 13 DC H2'' . 34833 1 86 . 1 . 1 13 13 DC H3' H 1 4.504 0.005 . 1 . . 1080 . A 13 DC H3' . 34833 1 87 . 1 . 1 13 13 DC H5 H 1 5.315 0.001 . 1 . . 1003 . A 13 DC H5 . 34833 1 88 . 1 . 1 13 13 DC H6 H 1 7.097 0.002 . 1 . . 999 . A 13 DC H6 . 34833 1 89 . 1 . 1 14 14 DG H1 H 1 12.530 . . 1 . . 1123 . A 14 DG H1 . 34833 1 90 . 1 . 1 14 14 DG H1' H 1 5.981 0.003 . 1 . . 1061 . A 14 DG H1' . 34833 1 91 . 1 . 1 14 14 DG H2' H 1 2.816 0.003 . 1 . . 1063 . A 14 DG H2' . 34833 1 92 . 1 . 1 14 14 DG H2'' H 1 2.687 0.002 . 1 . . 1062 . A 14 DG H2'' . 34833 1 93 . 1 . 1 14 14 DG H3' H 1 4.907 0.002 . 1 . . 1095 . A 14 DG H3' . 34833 1 94 . 1 . 1 14 14 DG H8 H 1 7.868 0.002 . 1 . . 1064 . A 14 DG H8 . 34833 1 95 . 1 . 1 14 14 DG C8 C 13 139.751 . . 1 . . 1226 . A 14 DG C8 . 34833 1 96 . 1 . 1 15 15 DG H1 H 1 11.369 0.003 . 1 . . 1040 . A 15 DG H1 . 34833 1 97 . 1 . 1 15 15 DG H1' H 1 5.916 0.003 . 1 . . 980 . A 15 DG H1' . 34833 1 98 . 1 . 1 15 15 DG H2' H 1 3.588 0.005 . 1 . . 1025 . A 15 DG H2' . 34833 1 99 . 1 . 1 15 15 DG H2'' H 1 2.886 0.004 . 1 . . 1026 . A 15 DG H2'' . 34833 1 100 . 1 . 1 15 15 DG H3' H 1 4.974 0.005 . 1 . . 1084 . A 15 DG H3' . 34833 1 101 . 1 . 1 15 15 DG H8 H 1 6.873 0.002 . 1 . . 979 . A 15 DG H8 . 34833 1 102 . 1 . 1 15 15 DG C8 C 13 140.504 . . 1 . . 1240 . A 15 DG C8 . 34833 1 103 . 1 . 1 16 16 DG H1 H 1 10.978 0.003 . 1 . . 1039 . A 16 DG H1 . 34833 1 104 . 1 . 1 16 16 DG H1' H 1 5.752 0.003 . 1 . . 1009 . A 16 DG H1' . 34833 1 105 . 1 . 1 16 16 DG H2' H 1 2.676 0.002 . 1 . . 1024 . A 16 DG H2' . 34833 1 106 . 1 . 1 16 16 DG H2'' H 1 2.438 0.003 . 1 . . 1022 . A 16 DG H2'' . 34833 1 107 . 1 . 1 16 16 DG H3' H 1 5.056 0.002 . 1 . . 1069 . A 16 DG H3' . 34833 1 108 . 1 . 1 16 16 DG H8 H 1 7.236 0.002 . 1 . . 1010 . A 16 DG H8 . 34833 1 109 . 1 . 1 16 16 DG C8 C 13 140.181 . . 1 . . 1237 . A 16 DG C8 . 34833 1 110 . 1 . 1 17 17 DG H1 H 1 11.313 0.003 . 1 . . 1035 . A 17 DG H1 . 34833 1 111 . 1 . 1 17 17 DG H1' H 1 6.127 0.004 . 1 . . 1011 . A 17 DG H1' . 34833 1 112 . 1 . 1 17 17 DG H2' H 1 2.831 0.003 . 1 . . 1027 . A 17 DG H2' . 34833 1 113 . 1 . 1 17 17 DG H2'' H 1 2.540 0.001 . 1 . . 1094 . A 17 DG H2'' . 34833 1 114 . 1 . 1 17 17 DG H3' H 1 5.073 0.002 . 1 . . 1068 . A 17 DG H3' . 34833 1 115 . 1 . 1 17 17 DG H8 H 1 7.849 0.001 . 1 . . 1012 . A 17 DG H8 . 34833 1 116 . 1 . 1 17 17 DG C8 C 13 137.899 . . 1 . . 1228 . A 17 DG C8 . 34833 1 117 . 1 . 1 18 18 DC H1' H 1 6.200 0.002 . 1 . . 1052 . A 18 DC H1' . 34833 1 118 . 1 . 1 18 18 DC H2' H 1 2.110 . . 1 . . 1053 . A 18 DC H2' . 34833 1 119 . 1 . 1 18 18 DC H2'' H 1 2.351 0.002 . 1 . . 1054 . A 18 DC H2'' . 34833 1 120 . 1 . 1 18 18 DC H3' H 1 4.819 0.002 . 1 . . 1085 . A 18 DC H3' . 34833 1 121 . 1 . 1 18 18 DC H5 H 1 6.101 . . 1 . . 1047 . A 18 DC H5 . 34833 1 122 . 1 . 1 18 18 DC H6 H 1 7.909 0.001 . 1 . . 1046 . A 18 DC H6 . 34833 1 123 . 1 . 1 18 18 DC C6 C 13 144.179 . . 1 . . 1224 . A 18 DC C6 . 34833 1 124 . 1 . 1 19 19 DA H1' H 1 6.024 0.004 . 1 . . 1098 . A 19 DA H1' . 34833 1 125 . 1 . 1 19 19 DA H2' H 1 2.906 0.003 . 1 . . 1099 . A 19 DA H2' . 34833 1 126 . 1 . 1 19 19 DA H2'' H 1 2.907 0.004 . 1 . . 1100 . A 19 DA H2'' . 34833 1 127 . 1 . 1 19 19 DA H3' H 1 4.959 . . 1 . . 1097 . A 19 DA H3' . 34833 1 128 . 1 . 1 19 19 DA H8 H 1 7.496 0.002 . 1 . . 1096 . A 19 DA H8 . 34833 1 129 . 1 . 1 19 19 DA C8 C 13 139.715 . . 1 . . 1233 . A 19 DA C8 . 34833 1 130 . 1 . 1 20 20 DG H1 H 1 10.586 0.003 . 1 . . 1045 . A 20 DG H1 . 34833 1 131 . 1 . 1 20 20 DG H1' H 1 5.927 0.004 . 1 . . 1017 . A 20 DG H1' . 34833 1 132 . 1 . 1 20 20 DG H2' H 1 3.273 0.003 . 1 . . 1051 . A 20 DG H2' . 34833 1 133 . 1 . 1 20 20 DG H2'' H 1 2.919 0.005 . 1 . . 1050 . A 20 DG H2'' . 34833 1 134 . 1 . 1 20 20 DG H3' H 1 4.951 0.001 . 1 . . 1086 . A 20 DG H3' . 34833 1 135 . 1 . 1 20 20 DG H8 H 1 7.315 0.003 . 1 . . 1016 . A 20 DG H8 . 34833 1 136 . 1 . 1 20 20 DG C8 C 13 141.651 . . 1 . . 1235 . A 20 DG C8 . 34833 1 137 . 1 . 1 21 21 DG H1 H 1 11.623 0.003 . 1 . . 1037 . A 21 DG H1 . 34833 1 138 . 1 . 1 21 21 DG H1' H 1 5.661 0.003 . 1 . . 1018 . A 21 DG H1' . 34833 1 139 . 1 . 1 21 21 DG H2' H 1 2.463 0.002 . 1 . . 1049 . A 21 DG H2' . 34833 1 140 . 1 . 1 21 21 DG H2'' H 1 2.464 0.001 . 1 . . 1109 . A 21 DG H2'' . 34833 1 141 . 1 . 1 21 21 DG H3' H 1 5.016 0.005 . 1 . . 1087 . A 21 DG H3' . 34833 1 142 . 1 . 1 21 21 DG H8 H 1 7.804 0.002 . 1 . . 1019 . A 21 DG H8 . 34833 1 143 . 1 . 1 21 21 DG C8 C 13 137.764 . . 1 . . 1229 . A 21 DG C8 . 34833 1 144 . 1 . 1 22 22 DG H1 H 1 11.168 0.003 . 1 . . 1041 . A 22 DG H1 . 34833 1 145 . 1 . 1 22 22 DG H1' H 1 6.195 0.004 . 1 . . 1021 . A 22 DG H1' . 34833 1 146 . 1 . 1 22 22 DG H2' H 1 2.480 0.003 . 1 . . 1060 . A 22 DG H2' . 34833 1 147 . 1 . 1 22 22 DG H2'' H 1 2.781 0.002 . 1 . . 1048 . A 22 DG H2'' . 34833 1 148 . 1 . 1 22 22 DG H3' H 1 5.041 0.001 . 1 . . 1067 . A 22 DG H3' . 34833 1 149 . 1 . 1 22 22 DG H8 H 1 7.186 0.003 . 1 . . 1020 . A 22 DG H8 . 34833 1 150 . 1 . 1 22 22 DG C8 C 13 136.142 . . 1 . . 1236 . A 22 DG C8 . 34833 1 151 . 1 . 1 23 23 DT H1' H 1 6.381 0.002 . 1 . . 1057 . A 23 DT H1' . 34833 1 152 . 1 . 1 23 23 DT H2' H 1 2.442 0.006 . 1 . . 985 . A 23 DT H2' . 34833 1 153 . 1 . 1 23 23 DT H2'' H 1 2.442 0.006 . 1 . . 1107 . A 23 DT H2'' . 34833 1 154 . 1 . 1 23 23 DT H3' H 1 4.658 0.002 . 1 . . 1106 . A 23 DT H3' . 34833 1 155 . 1 . 1 23 23 DT H6 H 1 7.781 0.002 . 1 . . 1056 . A 23 DT H6 . 34833 1 156 . 1 . 1 23 23 DT H71 H 1 1.999 . . 1 . . 1089 . A 23 DT H71 . 34833 1 157 . 1 . 1 23 23 DT H72 H 1 1.999 . . 1 . . 1089 . A 23 DT H72 . 34833 1 158 . 1 . 1 23 23 DT H73 H 1 1.999 . . 1 . . 1089 . A 23 DT H73 . 34833 1 159 . 1 . 1 23 23 DT C6 C 13 140.198 . . 1 . . 1225 . A 23 DT C6 . 34833 1 stop_ save_