data_52125 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52125 _Entry.Title ; 8mG4 d(CpG)3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-09-11 _Entry.Accession_date 2023-09-11 _Entry.Last_release_date 2023-09-12 _Entry.Original_release_date 2023-09-12 _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 _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 Parker Nichols . J. . 0000-0003-1930-6408 52125 2 Jeffrey Krall . B. . 0000-0001-9179-0623 52125 3 Morkos Henen . A. . 0000-0003-4835-5583 52125 4 Robb Welty . . . . 52125 5 Andrea MacFadden . . . 0000-0002-5960-6109 52125 6 Quentin Vicens . . . 0000-0003-3751-530X 52125 7 Beat Vogeli . . . 0000-0003-1176-3137 52125 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 52125 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 61 52125 '1H chemical shifts' 76 52125 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2024-01-11 2023-09-11 update BMRB 'update entry citation' 52125 1 . . 2023-12-27 2023-09-11 original author 'original release' 52125 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52121 '(CpG) constructs' 52125 BMRB 52122 'd(5mCpG)3 constructs' 52125 BMRB 52123 'r(CpG)3 constructs' 52125 BMRB 52124 'r(CpG)6 constructs' 52125 BMRB 52126 '8mG4 r(CpG)3 constructs' 52125 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52125 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38131335 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Z-Form Adoption of Nucleic Acid is a Multi-Step Process Which Proceeds through a Melted Intermediate ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 146 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _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 677 _Citation.Page_last 694 _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 Parker Nichols . J. . . 52125 1 2 Jeffrey Krall . B. . . 52125 1 3 Morkos Henen . A. . . 52125 1 4 Robb Welty . . . . 52125 1 5 Andrea MacFadden . . . . 52125 1 6 Quentin Vicens . . . . 52125 1 7 Beat Vogeli . . . . 52125 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52125 _Assembly.ID 1 _Assembly.Name '8mG4 d(CpG)3' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 '8mG4 d(CpG)3' 1 $entity_1 . . yes native no no . . . 52125 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52125 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGCXCG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details "X = 8-methyl-2'-deoxyguanosine" _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 . DC . 52125 1 2 . DG . 52125 1 3 . DC . 52125 1 4 . 8MG . 52125 1 5 . DC . 52125 1 6 . DG . 52125 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 . DC 1 1 52125 1 . DG 2 2 52125 1 . DC 3 3 52125 1 . 8MG 4 4 52125 1 . DC 5 5 52125 1 . DG 6 6 52125 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52125 _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 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 52125 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52125 _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' . . . . . . . . . . . . . . . . 52125 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_8MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_8MG _Chem_comp.Entry_ID 52125 _Chem_comp.ID 8MG _Chem_comp.Provenance PDB _Chem_comp.Name 8-METHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 8MG _Chem_comp.PDB_code 8MG _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 8MG _Chem_comp.Number_atoms_all 40 _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/C11H16N5O7P/c1-4-13-8-9(14-11(12)15-10(8)18)16(4)7-2-5(17)6(23-7)3-22-24(19,20)21/h5-7,17H,2-3H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,7+/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 'C11 H16 N5 O7 P' _Chem_comp.Formula_weight 361.248 _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 1R4D _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 Cc1nc2C(=O)NC(=Nc2n1[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)N SMILES_CANONICAL CACTVS 3.341 52125 8MG Cc1nc2C(=O)NC(=Nc2n1[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)N SMILES CACTVS 3.341 52125 8MG Cc1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 52125 8MG Cc1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52125 8MG ; InChI=1S/C11H16N5O7P/c1-4-13-8-9(14-11(12)15-10(8)18)16(4)7-2-5(17)6(23-7)3-22-24(19,20)21/h5-7,17H,2-3H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,7+/m0/s1 ; InChI InChI 1.03 52125 8MG MKPWVGWAKMPLFJ-RRKCRQDMSA-N InChIKey InChI 1.03 52125 8MG O=C1c2nc(n(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O)C SMILES ACDLabs 10.04 52125 8MG 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 "2'-deoxy-8-methylguanosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 52125 8MG '[(2R,3S,5R)-5-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52125 8MG 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 . . . . 57.403 . 40.169 . -22.009 . 1.592 -1.245 -4.964 1 . 52125 8MG OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . 56.374 . 39.226 . -22.521 . 0.339 -0.227 -4.868 2 . 52125 8MG OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 57.058 . 41.098 . -20.903 . 0.886 -2.697 -5.051 3 . 52125 8MG O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 57.938 . 41.035 . -23.236 . 2.211 -1.232 -3.468 4 . 52125 8MG N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 62.115 . 41.092 . -24.302 . 1.818 1.923 -0.049 5 . 52125 8MG C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 62.425 . 39.848 . -23.806 . 1.989 2.586 -1.232 6 . 52125 8MG N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 61.871 . 38.678 . -24.191 . 2.455 2.050 -2.381 7 . 52125 8MG C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 62.380 . 37.651 . -23.532 . 2.516 2.919 -3.367 8 . 52125 8MG N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 61.938 . 36.416 . -23.790 . 2.962 2.572 -4.616 9 . 52125 8MG N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 63.355 . 37.760 . -22.574 . 2.128 4.272 -3.217 10 . 52125 8MG C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 63.939 . 38.953 . -22.161 . 1.642 4.847 -2.035 11 . 52125 8MG O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 64.812 . 38.939 . -21.285 . 1.305 6.017 -1.902 12 . 52125 8MG C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 63.402 . 40.066 . -22.859 . 1.587 3.875 -0.978 13 . 52125 8MG N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 63.698 . 41.418 . -22.759 . 1.175 4.040 0.311 14 . 52125 8MG C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 62.910 . 41.987 . -23.631 . 1.326 2.845 0.847 15 . 52125 8MG C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 60.935 . 40.312 . -26.381 . 0.878 -0.312 0.578 16 . 52125 8MG C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 57.672 . 40.647 . -24.586 . 1.348 -1.500 -2.377 17 . 52125 8MG C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 58.836 . 41.012 . -25.478 . 2.156 -1.432 -1.088 18 . 52125 8MG O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 59.885 . 41.622 . -24.698 . 2.678 -0.093 -0.958 19 . 52125 8MG C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 61.134 . 41.408 . -25.338 . 2.101 0.516 0.211 20 . 52125 8MG C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 59.507 . 39.833 . -26.173 . 1.309 -1.697 0.152 21 . 52125 8MG O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 58.871 . 39.575 . -27.427 . 2.127 -2.250 1.180 22 . 52125 8MG C C C C . C . . N 0 . . . 1 N N . . . . 62.703 . 43.309 . -23.621 . 1.018 2.481 2.247 23 . 52125 8MG OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . . . . . . . 2.575 -0.951 -6.059 24 . 52125 8MG H3P H3P H3P H3P . H . . N 0 . . . 1 N N . . . . 56.594 . 38.631 . -23.228 . -0.163 -0.014 -5.684 25 . 52125 8MG H2P H2P H2P H2P . H . . N 0 . . . 1 N N . . . . 57.715 . 41.700 . -20.575 . 0.508 -2.990 -5.907 26 . 52125 8MG H21 H21 H21 1H2 . H . . N 0 . . . 1 N N . . . . 61.219 . 36.279 . -24.486 . 3.584 3.192 -5.082 27 . 52125 8MG H22 H22 H22 2H2 . H . . N 0 . . . 1 N N . . . . 62.316 . 35.626 . -23.284 . 2.647 1.715 -5.007 28 . 52125 8MG H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 63.680 . 36.914 . -22.131 . 2.207 4.874 -4.031 29 . 52125 8MG H2' H2' H2' 1H2* . H . . N 0 . . . 1 N N . . . . 61.644 . 39.497 . -26.262 . 0.008 0.008 -0.009 30 . 52125 8MG H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 N N . . . . 61.072 . 40.726 . -27.380 . 0.635 -0.225 1.641 31 . 52125 8MG H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 56.777 . 41.157 . -24.942 . 0.551 -0.756 -2.359 32 . 52125 8MG H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 57.512 . 39.570 . -24.633 . 0.917 -2.495 -2.497 33 . 52125 8MG H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 58.455 . 41.664 . -26.267 . 3.008 -2.117 -1.157 34 . 52125 8MG H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 61.430 . 42.341 . -25.815 . 2.853 0.503 1.007 35 . 52125 8MG H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 59.468 . 38.937 . -25.557 . 0.475 -2.383 -0.018 36 . 52125 8MG HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . 57.978 . 39.275 . -27.297 . 2.928 -1.706 1.218 37 . 52125 8MG HC1 HC1 HC1 1HC . H . . N 0 . . . 1 N N . . . . 62.967 . 43.725 . -24.594 . 1.320 3.283 2.939 38 . 52125 8MG HC2 HC2 HC2 2HC . H . . N 0 . . . 1 N N . . . . 63.319 . 43.768 . -22.849 . -0.058 2.293 2.396 39 . 52125 8MG HC3 HC3 HC3 3HC . H . . N 0 . . . 1 N N . . . . 61.651 . 43.510 . -23.414 . 1.536 1.557 2.555 40 . 52125 8MG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING P OP3 N N 1 . 52125 8MG 2 . SING P OP2 N N 2 . 52125 8MG 3 . SING P O5' N N 3 . 52125 8MG 4 . DOUB P OP1 N N 4 . 52125 8MG 5 . SING OP3 H3P N N 5 . 52125 8MG 6 . SING OP2 H2P N N 6 . 52125 8MG 7 . SING O5' C5' N N 7 . 52125 8MG 8 . SING N9 C4 Y N 8 . 52125 8MG 9 . SING N9 C8 Y N 9 . 52125 8MG 10 . SING N9 C1' N N 10 . 52125 8MG 11 . SING C4 N3 N N 11 . 52125 8MG 12 . DOUB C4 C5 Y N 12 . 52125 8MG 13 . DOUB N3 C2 N N 13 . 52125 8MG 14 . SING C2 N2 N N 14 . 52125 8MG 15 . SING C2 N1 N N 15 . 52125 8MG 16 . SING N2 H21 N N 16 . 52125 8MG 17 . SING N2 H22 N N 17 . 52125 8MG 18 . SING N1 C6 N N 18 . 52125 8MG 19 . SING N1 H1 N N 19 . 52125 8MG 20 . DOUB C6 O6 N N 20 . 52125 8MG 21 . SING C6 C5 N N 21 . 52125 8MG 22 . SING C5 N7 Y N 22 . 52125 8MG 23 . DOUB N7 C8 Y N 23 . 52125 8MG 24 . SING C8 C N N 24 . 52125 8MG 25 . SING C2' C1' N N 25 . 52125 8MG 26 . SING C2' C3' N N 26 . 52125 8MG 27 . SING C2' H2' N N 27 . 52125 8MG 28 . SING C2' H2'' N N 28 . 52125 8MG 29 . SING C5' C4' N N 29 . 52125 8MG 30 . SING C5' H5' N N 30 . 52125 8MG 31 . SING C5' H5'' N N 31 . 52125 8MG 32 . SING C4' O4' N N 32 . 52125 8MG 33 . SING C4' C3' N N 33 . 52125 8MG 34 . SING C4' H4' N N 34 . 52125 8MG 35 . SING O4' C1' N N 35 . 52125 8MG 36 . SING C1' H1' N N 36 . 52125 8MG 37 . SING C3' O3' N N 37 . 52125 8MG 38 . SING C3' H3' N N 38 . 52125 8MG 39 . SING O3' HO3' N N 39 . 52125 8MG 40 . SING C HC1 N N 40 . 52125 8MG 41 . SING C HC2 N N 41 . 52125 8MG 42 . SING C HC3 N N 42 . 52125 8MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52125 _Sample.ID 1 _Sample.Name '8mG4 d(CpG)3' _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM potassium phosphate (pH 6.4), 25 mM NaCl, 0.5 mM EDTA' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '8mG4 d(CpG)3' 'natural abundance' . . 1 $entity_1 . . 2.3 . . mM . . . . 52125 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52125 1 3 NaCl 'natural abundance' . . . . . . 25 . . mM . . . . 52125 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 52125 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 52125 _Sample_condition_list.ID 1 _Sample_condition_list.Name '8mG4 d(CpG)3' _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' 0.243 . M 52125 1 pH 6.4 . pH 52125 1 pressure 1 . atm 52125 1 temperature 298.15 . K 52125 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52125 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52125 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52125 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52125 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52125 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52125 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 52125 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52125 _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-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52125 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52125 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 52125 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '8mG4 d(CpG)3' _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 water protons . . . . ppm 4.8 internal indirect . . . . . . 52125 1 H 1 water protons . . . . ppm 4.8 internal direct 1 . . . . . 52125 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 52125 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'B-form chemical shifts for 8mG4 d(CpG)3' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 52125 1 2 '2D 1H-13C HSQC' . . . 52125 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52125 1 2 $software_2 . . 52125 1 3 $software_3 . . 52125 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 DC H1' H 1 5.82 0 . 1 . . . . . 1 C H1' . 52125 1 2 . 1 . 1 1 1 DC H2'' H 1 2.012 0 . 1 . . . . . 1 C H2'' . 52125 1 3 . 1 . 1 1 1 DC H4' H 1 4.088 0 . 1 . . . . . 1 C H4' . 52125 1 4 . 1 . 1 1 1 DC H5 H 1 5.893 0 . 1 . . . . . 1 C H5 . 52125 1 5 . 1 . 1 1 1 DC H5' H 1 3.732 0 . 1 . . . . . 1 C H5' . 52125 1 6 . 1 . 1 1 1 DC H5'' H 1 3.73 0.001 . 1 . . . . . 1 C H5'' . 52125 1 7 . 1 . 1 1 1 DC H6 H 1 7.646 0 . 1 . . . . . 1 C H6 . 52125 1 8 . 1 . 1 1 1 DC C1' C 13 88.184 0 . 1 . . . . . 1 C C1' . 52125 1 9 . 1 . 1 1 1 DC C2' C 13 40.082 0 . 1 . . . . . 1 C C2' . 52125 1 10 . 1 . 1 1 1 DC C4' C 13 88.37 0 . 1 . . . . . 1 C C4' . 52125 1 11 . 1 . 1 1 1 DC C5 C 13 98.964 0 . 1 . . . . . 1 C C5 . 52125 1 12 . 1 . 1 1 1 DC C5' C 13 63.813 0 . 1 . . . . . 1 C C5' . 52125 1 13 . 1 . 1 1 1 DC C6 C 13 143.461 0 . 1 . . . . . 1 C C6 . 52125 1 14 . 1 . 1 2 2 DG H1' H 1 5.94 0 . 1 . . . . . 2 G H1' . 52125 1 15 . 1 . 1 2 2 DG H8 H 1 7.986 0 . 1 . . . . . 2 G H8 . 52125 1 16 . 1 . 1 2 2 DG C1' C 13 84.518 0 . 1 . . . . . 2 G C1' . 52125 1 17 . 1 . 1 2 2 DG C8 C 13 138.228 0 . 1 . . . . . 2 G C8 . 52125 1 18 . 1 . 1 3 3 DC H1' H 1 5.904 0 . 1 . . . . . 3 C H1' . 52125 1 19 . 1 . 1 3 3 DC H4' H 1 4.193 0 . 1 . . . . . 3 C H4' . 52125 1 20 . 1 . 1 3 3 DC H5 H 1 5.53 0 . 1 . . . . . 3 C H5 . 52125 1 21 . 1 . 1 3 3 DC H6 H 1 7.495 0 . 1 . . . . . 3 C H6 . 52125 1 22 . 1 . 1 3 3 DC C1' C 13 86.93 0 . 1 . . . . . 3 C C1' . 52125 1 23 . 1 . 1 3 3 DC C4' C 13 85.134 0 . 1 . . . . . 3 C C4' . 52125 1 24 . 1 . 1 3 3 DC C5 C 13 98.711 0 . 1 . . . . . 3 C C5 . 52125 1 25 . 1 . 1 3 3 DC C6 C 13 143.398 0 . 1 . . . . . 3 C C6 . 52125 1 26 . 1 . 1 4 4 8MG H1' H 1 5.907 0 . 1 . . . . . 4 X H1' . 52125 1 27 . 1 . 1 4 4 8MG H4' H 1 4.124 0 . 1 . . . . . 4 X H4' . 52125 1 28 . 1 . 1 4 4 8MG C1' C 13 84.431 0 . 1 . . . . . 4 X C1' . 52125 1 29 . 1 . 1 4 4 8MG C4' C 13 85.159 0 . 1 . . . . . 4 X C4' . 52125 1 30 . 1 . 1 4 4 8MG C9 C 13 18.77 0 . 1 . . . . . 4 X C9 . 52125 1 31 . 1 . 1 4 4 8MG H9 H 1 2.435 0 . 1 . . . . . 4 X M9 . 52125 1 32 . 1 . 1 5 5 DC H1' H 1 5.947 0 . 1 . . . . . 5 C H1' . 52125 1 33 . 1 . 1 5 5 DC H4' H 1 4.169 0 . 1 . . . . . 5 C H4' . 52125 1 34 . 1 . 1 5 5 DC H5 H 1 5.567 0 . 1 . . . . . 5 C H5 . 52125 1 35 . 1 . 1 5 5 DC H6 H 1 7.45 0 . 1 . . . . . 5 C H6 . 52125 1 36 . 1 . 1 5 5 DC C1' C 13 86.82 0 . 1 . . . . . 5 C C1' . 52125 1 37 . 1 . 1 5 5 DC C4' C 13 85.16 0 . 1 . . . . . 5 C C4' . 52125 1 38 . 1 . 1 5 5 DC C5 C 13 98.622 0 . 1 . . . . . 5 C C5 . 52125 1 39 . 1 . 1 5 5 DC C6 C 13 143.302 0 . 1 . . . . . 5 C C6 . 52125 1 40 . 1 . 1 6 6 DG H1' H 1 6.186 0 . 1 . . . . . 6 G H1' . 52125 1 41 . 1 . 1 6 6 DG H2' H 1 2.434 0 . 1 . . . . . 6 G H2' . 52125 1 42 . 1 . 1 6 6 DG H2'' H 1 2.649 0 . 1 . . . . . 6 G H2'' . 52125 1 43 . 1 . 1 6 6 DG H4' H 1 4.178 0 . 1 . . . . . 6 G H4' . 52125 1 44 . 1 . 1 6 6 DG H5' H 1 4.098 0 . 1 . . . . . 6 G H5' . 52125 1 45 . 1 . 1 6 6 DG H5'' H 1 4.071 0 . 1 . . . . . 6 G H5'' . 52125 1 46 . 1 . 1 6 6 DG H8 H 1 7.95 0 . 1 . . . . . 6 G H8 . 52125 1 47 . 1 . 1 6 6 DG C1' C 13 84.982 0 . 1 . . . . . 6 G C1' . 52125 1 48 . 1 . 1 6 6 DG C2' C 13 41.673 0.008 . 1 . . . . . 6 G C2' . 52125 1 49 . 1 . 1 6 6 DG C4' C 13 87.984 0 . 1 . . . . . 6 G C4' . 52125 1 50 . 1 . 1 6 6 DG C5' C 13 67.711 0.002 . 1 . . . . . 6 G C5' . 52125 1 51 . 1 . 1 6 6 DG C8 C 13 139.386 0 . 1 . . . . . 6 G C8 . 52125 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52125 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Z-form chemical shifts for 8mG4 d(CpG)3' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 52125 2 2 '2D 1H-13C HSQC' . . . 52125 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52125 2 2 $software_2 . . 52125 2 3 $software_3 . . 52125 2 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 DC H1' H 1 5.806 0 . 1 . . . . . 1 C H1' . 52125 2 2 . 1 . 1 1 1 DC H2' H 1 1.643 0.001 . 1 . . . . . 1 C H2' . 52125 2 3 . 1 . 1 1 1 DC H2'' H 1 2.416 0.001 . 1 . . . . . 1 C H2'' . 52125 2 4 . 1 . 1 1 1 DC H3' H 1 4.576 0 . 1 . . . . . 1 C H3' . 52125 2 5 . 1 . 1 1 1 DC H4' H 1 3.66 0.001 . 1 . . . . . 1 C H4' . 52125 2 6 . 1 . 1 1 1 DC H5 H 1 5.806 0.002 . 1 . . . . . 1 C H5 . 52125 2 7 . 1 . 1 1 1 DC H5' H 1 3.118 0.001 . 1 . . . . . 1 C H5' . 52125 2 8 . 1 . 1 1 1 DC H5'' H 1 2.602 0.004 . 1 . . . . . 1 C H5'' . 52125 2 9 . 1 . 1 1 1 DC H6 H 1 7.468 0.002 . 1 . . . . . 1 C H6 . 52125 2 10 . 1 . 1 1 1 DC C1' C 13 89.586 0 . 1 . . . . . 1 C C1' . 52125 2 11 . 1 . 1 1 1 DC C2' C 13 43.029 0.002 . 1 . . . . . 1 C C2' . 52125 2 12 . 1 . 1 1 1 DC C3' C 13 80.554 0 . 1 . . . . . 1 C C3' . 52125 2 13 . 1 . 1 1 1 DC C4' C 13 87.436 0 . 1 . . . . . 1 C C4' . 52125 2 14 . 1 . 1 1 1 DC C5 C 13 99.141 0 . 1 . . . . . 1 C C5 . 52125 2 15 . 1 . 1 1 1 DC C5' C 13 63.533 0.003 . 1 . . . . . 1 C C5' . 52125 2 16 . 1 . 1 1 1 DC C6 C 13 142.481 0 . 1 . . . . . 1 C C6 . 52125 2 17 . 1 . 1 2 2 DG H1' H 1 6.203 0.001 . 1 . . . . . 2 G H1' . 52125 2 18 . 1 . 1 2 2 DG H2' H 1 2.709 0 . 1 . . . . . 2 G H2' . 52125 2 19 . 1 . 1 2 2 DG H2'' H 1 2.781 0 . 1 . . . . . 2 G H2'' . 52125 2 20 . 1 . 1 2 2 DG H3' H 1 5.013 0.002 . 1 . . . . . 2 G H3' . 52125 2 21 . 1 . 1 2 2 DG H4' H 1 4.18 0 . 1 . . . . . 2 G H4' . 52125 2 22 . 1 . 1 2 2 DG H5' H 1 4.185 0.002 . 1 . . . . . 2 G H5' . 52125 2 23 . 1 . 1 2 2 DG H5'' H 1 4.122 0.01 . 1 . . . . . 2 G H5'' . 52125 2 24 . 1 . 1 2 2 DG H8 H 1 7.755 0.001 . 1 . . . . . 2 G H8 . 52125 2 25 . 1 . 1 2 2 DG C1' C 13 87.484 0 . 1 . . . . . 2 G C1' . 52125 2 26 . 1 . 1 2 2 DG C2' C 13 40.283 0.003 . 1 . . . . . 2 G C2' . 52125 2 27 . 1 . 1 2 2 DG C3' C 13 76.866 0 . 1 . . . . . 2 G C3' . 52125 2 28 . 1 . 1 2 2 DG C4' C 13 87.003 0 . 1 . . . . . 2 G C4' . 52125 2 29 . 1 . 1 2 2 DG C5' C 13 68.598 0 . 1 . . . . . 2 G C5' . 52125 2 30 . 1 . 1 2 2 DG C8 C 13 141.449 0 . 1 . . . . . 2 G C8 . 52125 2 31 . 1 . 1 3 3 DC H1' H 1 5.71 0.002 . 1 . . . . . 3 C H1' . 52125 2 32 . 1 . 1 3 3 DC H2' H 1 1.707 0 . 1 . . . . . 3 C H2' . 52125 2 33 . 1 . 1 3 3 DC H2'' H 1 2.616 0 . 1 . . . . . 3 C H2'' . 52125 2 34 . 1 . 1 3 3 DC H4' H 1 3.82 0.001 . 1 . . . . . 3 C H4' . 52125 2 35 . 1 . 1 3 3 DC H5 H 1 5.087 0.002 . 1 . . . . . 3 C H5 . 52125 2 36 . 1 . 1 3 3 DC H5' H 1 2.584 0 . 1 . . . . . 3 C H5' . 52125 2 37 . 1 . 1 3 3 DC H5'' H 1 2.489 0 . 1 . . . . . 3 C H5'' . 52125 2 38 . 1 . 1 3 3 DC H6 H 1 7.359 0.001 . 1 . . . . . 3 C H6 . 52125 2 39 . 1 . 1 3 3 DC C1' C 13 89.348 0 . 1 . . . . . 3 C C1' . 52125 2 40 . 1 . 1 3 3 DC C2' C 13 44.189 0.001 . 1 . . . . . 3 C C2' . 52125 2 41 . 1 . 1 3 3 DC C4' C 13 86.32 0 . 1 . . . . . 3 C C4' . 52125 2 42 . 1 . 1 3 3 DC C5 C 13 98.248 0 . 1 . . . . . 3 C C5 . 52125 2 43 . 1 . 1 3 3 DC C5' C 13 60.521 0.006 . 1 . . . . . 3 C C5' . 52125 2 44 . 1 . 1 3 3 DC C6 C 13 142.198 0 . 1 . . . . . 3 C C6 . 52125 2 45 . 1 . 1 4 4 8MG H1' H 1 6.256 0.003 . 1 . . . . . 4 X H1' . 52125 2 46 . 1 . 1 4 4 8MG H2' H 1 2.723 0.001 . 1 . . . . . 4 X H2' . 52125 2 47 . 1 . 1 4 4 8MG H2'' H 1 2.844 0.001 . 1 . . . . . 4 X H2'' . 52125 2 48 . 1 . 1 4 4 8MG H3' H 1 4.966 0 . 1 . . . . . 4 X H3' . 52125 2 49 . 1 . 1 4 4 8MG H4' H 1 4.192 0.001 . 1 . . . . . 4 X H4' . 52125 2 50 . 1 . 1 4 4 8MG H5' H 1 3.821 0.001 . 1 . . . . . 4 X H5' . 52125 2 51 . 1 . 1 4 4 8MG H5'' H 1 3.782 0.002 . 1 . . . . . 4 X H5'' . 52125 2 52 . 1 . 1 4 4 8MG C1' C 13 88.589 0 . 1 . . . . . 4 X C1' . 52125 2 53 . 1 . 1 4 4 8MG C2' C 13 40.158 0.005 . 1 . . . . . 4 X C2' . 52125 2 54 . 1 . 1 4 4 8MG C3' C 13 77.037 0 . 1 . . . . . 4 X C3' . 52125 2 55 . 1 . 1 4 4 8MG C4' C 13 88.812 0 . 1 . . . . . 4 X C4' . 52125 2 56 . 1 . 1 4 4 8MG C5' C 13 67.298 0.007 . 1 . . . . . 4 X C5' . 52125 2 57 . 1 . 1 4 4 8MG C9 C 13 15.491 0.016 . 1 . . . . . 4 X C9 . 52125 2 58 . 1 . 1 4 4 8MG H9 H 1 2.537 0.001 . 1 . . . . . 4 X M9 . 52125 2 59 . 1 . 1 5 5 DC H1' H 1 5.904 0.003 . 1 . . . . . 5 C H1' . 52125 2 60 . 1 . 1 5 5 DC H2' H 1 1.755 0 . 1 . . . . . 5 C H2' . 52125 2 61 . 1 . 1 5 5 DC H2'' H 1 2.652 0.001 . 1 . . . . . 5 C H2'' . 52125 2 62 . 1 . 1 5 5 DC H4' H 1 3.929 0.001 . 1 . . . . . 5 C H4' . 52125 2 63 . 1 . 1 5 5 DC H5 H 1 5.239 0.001 . 1 . . . . . 5 C H5 . 52125 2 64 . 1 . 1 5 5 DC H5' H 1 2.763 0.001 . 1 . . . . . 5 C H5' . 52125 2 65 . 1 . 1 5 5 DC H5'' H 1 2.644 0.001 . 1 . . . . . 5 C H5'' . 52125 2 66 . 1 . 1 5 5 DC H6 H 1 7.464 0.001 . 1 . . . . . 5 C H6 . 52125 2 67 . 1 . 1 5 5 DC C1' C 13 89.315 0 . 1 . . . . . 5 C C1' . 52125 2 68 . 1 . 1 5 5 DC C2' C 13 44.152 0 . 1 . . . . . 5 C C2' . 52125 2 69 . 1 . 1 5 5 DC C4' C 13 86.533 0 . 1 . . . . . 5 C C4' . 52125 2 70 . 1 . 1 5 5 DC C5 C 13 98.376 0 . 1 . . . . . 5 C C5 . 52125 2 71 . 1 . 1 5 5 DC C5' C 13 67.286 0.002 . 1 . . . . . 5 C C5' . 52125 2 72 . 1 . 1 5 5 DC C6 C 13 142.451 0 . 1 . . . . . 5 C C6 . 52125 2 73 . 1 . 1 6 6 DG H1' H 1 6.255 0.002 . 1 . . . . . 6 G H1' . 52125 2 74 . 1 . 1 6 6 DG H2' H 1 2.435 0.001 . 1 . . . . . 6 G H2' . 52125 2 75 . 1 . 1 6 6 DG H2'' H 1 3.195 0.002 . 1 . . . . . 6 G H2'' . 52125 2 76 . 1 . 1 6 6 DG H3' H 1 4.957 0.003 . 1 . . . . . 6 G H3' . 52125 2 77 . 1 . 1 6 6 DG H4' H 1 4.192 0 . 1 . . . . . 6 G H4' . 52125 2 78 . 1 . 1 6 6 DG H5' H 1 4.184 0.002 . 1 . . . . . 6 G H5' . 52125 2 79 . 1 . 1 6 6 DG H5'' H 1 4.109 0.001 . 1 . . . . . 6 G H5'' . 52125 2 80 . 1 . 1 6 6 DG H8 H 1 7.818 0.001 . 1 . . . . . 6 G H8 . 52125 2 81 . 1 . 1 6 6 DG C1' C 13 86.03 0 . 1 . . . . . 6 G C1' . 52125 2 82 . 1 . 1 6 6 DG C2' C 13 39.792 0.01 . 1 . . . . . 6 G C2' . 52125 2 83 . 1 . 1 6 6 DG C3' C 13 77.054 0 . 1 . . . . . 6 G C3' . 52125 2 84 . 1 . 1 6 6 DG C4' C 13 86.936 0 . 1 . . . . . 6 G C4' . 52125 2 85 . 1 . 1 6 6 DG C5' C 13 68.804 0.636 . 1 . . . . . 6 G C5' . 52125 2 86 . 1 . 1 6 6 DG C8 C 13 142.506 0 . 1 . . . . . 6 G C8 . 52125 2 stop_ save_