data_52122 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52122 _Entry.Title ; d(5mCpG)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 52122 2 Jeffrey Krall . B. . 0000-0001-9179-0623 52122 3 Morkos Henen . A. . 0000-0003-4835-5583 52122 4 Robb Welty . . . . 52122 5 Andrea MacFadden . . . 0000-0002-5960-6109 52122 6 Quentin Vicens . . . 0000-0003-3751-530X 52122 7 Beat Vogeli . . . 0000-0003-1176-3137 52122 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Colorado School of Medicine' . 52122 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52122 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 38 52122 '1H chemical shifts' 54 52122 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' 52122 1 . . 2023-12-27 2023-09-11 original author 'original release' 52122 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52121 '(CpG) constructs' 52122 BMRB 52123 'r(CpG)3 constructs' 52122 BMRB 52124 'r(CpG)6 constructs' 52122 BMRB 52125 '8mG4 d(CpG)3 constructs' 52122 BMRB 52126 '8mG4 r(CpG)3 constructs' 52122 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52122 _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. . . 52122 1 2 Jeffrey Krall . B. . . 52122 1 3 Morkos Henen . A. . . 52122 1 4 Robb Welty . . . . 52122 1 5 Andrea MacFadden . . . . 52122 1 6 Quentin Vicens . . . . 52122 1 7 Beat Vogeli . . . . 52122 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52122 _Assembly.ID 1 _Assembly.Name d(5mCpG)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 d(5mCpG)3 1 $entity_1 . . yes native no no . . . 52122 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52122 _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 ; XGXGXG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _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 = 5-METHYL-2'-DEOXYCYTIDINE" _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 . MCY . 52122 1 2 . DG . 52122 1 3 . MCY . 52122 1 4 . DG . 52122 1 5 . MCY . 52122 1 6 . DG . 52122 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 . MCY 1 1 52122 1 . DG 2 2 52122 1 . MCY 3 3 52122 1 . DG 4 4 52122 1 . MCY 5 5 52122 1 . DG 6 6 52122 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 52122 _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' . . . . . . . . . . . . . . . . . . . . . . 52122 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 52122 _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' . . . . . . . . . . . . . . . . 52122 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MCY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MCY _Chem_comp.Entry_ID 52122 _Chem_comp.ID MCY _Chem_comp.Provenance PDB _Chem_comp.Name 5-METHYL-2'-DEOXYCYTIDINE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code MCY _Chem_comp.PDB_code MCY _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 C _Chem_comp.Three_letter_code MCY _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DC _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 H15 N3 O4' _Chem_comp.Formula_weight 241.244 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BAE _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 CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)O SMILES 'OpenEye OEToolkits' 1.5.0 52122 MCY CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52122 MCY CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1N SMILES_CANONICAL CACTVS 3.341 52122 MCY CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)N=C1N SMILES CACTVS 3.341 52122 MCY InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1 InChI InChI 1.03 52122 MCY LUCHPKXVUGJYGU-XLPZGREQSA-N InChIKey InChI 1.03 52122 MCY O=C1N=C(N)C(=CN1C2OC(C(O)C2)CO)C SMILES ACDLabs 10.04 52122 MCY 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-5-methylcytidine 'SYSTEMATIC NAME' ACDLabs 10.04 52122 MCY 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidin-2-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52122 MCY 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . -1.370 . -2.857 . 2.172 . -0.251 -0.396 0.778 1 . 52122 MCY C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . -1.405 . -2.042 . 1.062 . 0.163 0.872 0.950 2 . 52122 MCY N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . -1.369 . -0.699 . 1.266 . 0.446 1.345 2.162 3 . 52122 MCY C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . -1.305 . -0.178 . 2.504 . 0.321 0.575 3.236 4 . 52122 MCY C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . -1.275 . -0.990 . 3.583 . -0.104 -0.760 3.090 5 . 52122 MCY C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -1.310 . -2.321 . 3.417 . -0.388 -1.226 1.850 6 . 52122 MCY O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -1.470 . -2.524 . -0.068 . 0.280 1.601 -0.020 7 . 52122 MCY N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . -1.260 . 1.146 . 2.657 . 0.617 1.075 4.483 8 . 52122 MCY C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . -1.357 . -4.320 . 1.958 . -0.555 -0.887 -0.567 9 . 52122 MCY C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 0.040 . -4.872 . 2.183 . -1.679 -0.039 -1.192 10 . 52122 MCY C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . -0.044 . -5.804 . 3.364 . -1.049 0.531 -2.486 11 . 52122 MCY C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . -1.528 . -5.972 . 3.655 . 0.121 -0.452 -2.738 12 . 52122 MCY O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . -2.251 . -4.994 . 2.872 . 0.601 -0.756 -1.409 13 . 52122 MCY O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 0.577 . -7.062 . 3.074 . -1.984 0.500 -3.566 14 . 52122 MCY C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . -1.812 . -5.792 . 5.143 . 1.216 0.216 -3.571 15 . 52122 MCY O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . -1.538 . -4.456 . 5.575 . 2.282 -0.710 -3.789 16 . 52122 MCY C5A C5A C5A C5A . C . . N 0 . . . 1 N N . . . . -1.199 . -0.398 . 4.989 . -0.247 -1.653 4.295 17 . 52122 MCY H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -1.294 . -2.976 . 4.287 . -0.720 -2.244 1.713 18 . 52122 MCY HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 N N . . . . -1.204 . 1.548 . 3.582 . 0.917 1.992 4.579 19 . 52122 MCY HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 N N . . . . -1.284 . 1.746 . 1.845 . 0.525 0.510 5.266 20 . 52122 MCY H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . -1.666 . -4.533 . 0.936 . -0.862 -1.932 -0.519 21 . 52122 MCY H2' H2' H2' 1H2* . H . . N 0 . . . 1 N N . . . . 0.733 . -4.059 . 2.398 . -2.540 -0.663 -1.431 22 . 52122 MCY H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 N N . . . . 0.370 . -5.420 . 1.301 . -1.967 0.768 -0.519 23 . 52122 MCY H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 0.443 . -5.337 . 4.225 . -0.678 1.543 -2.324 24 . 52122 MCY H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . -1.842 . -6.974 . 3.348 . -0.236 -1.356 -3.231 25 . 52122 MCY HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N Y . . . . 0.524 . -7.649 . 3.818 . -2.729 1.059 -3.307 26 . 52122 MCY H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . -2.861 . -6.018 . 5.335 . 0.804 0.527 -4.531 27 . 52122 MCY H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . -1.190 . -6.484 . 5.712 . 1.597 1.088 -3.039 28 . 52122 MCY HO5' HO5' HO5' *HO5 . H . . N 0 . . . 0 N Y . . . . -2.063 . -4.296 . 6.362 . 2.949 -0.250 -4.316 29 . 52122 MCY H5A1 H5A1 H5A1 1H5A . H . . N 0 . . . 0 N N . . . . -1.769 . 0.531 . 5.024 . 0.025 -1.099 5.192 30 . 52122 MCY H5A2 H5A2 H5A2 2H5A . H . . N 0 . . . 0 N N . . . . -0.158 . -0.195 . 5.242 . -1.281 -1.990 4.376 31 . 52122 MCY H5A3 H5A3 H5A3 3H5A . H . . N 0 . . . 0 N N . . . . -1.616 . -1.105 . 5.705 . 0.408 -2.517 4.187 32 . 52122 MCY 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 N1 C2 N N 1 . 52122 MCY 2 . SING N1 C6 N N 2 . 52122 MCY 3 . SING N1 C1' N N 3 . 52122 MCY 4 . SING C2 N3 N N 4 . 52122 MCY 5 . DOUB C2 O2 N N 5 . 52122 MCY 6 . DOUB N3 C4 N N 6 . 52122 MCY 7 . SING C4 C5 N N 7 . 52122 MCY 8 . SING C4 N4 N N 8 . 52122 MCY 9 . DOUB C5 C6 N N 9 . 52122 MCY 10 . SING C5 C5A N N 10 . 52122 MCY 11 . SING C6 H6 N N 11 . 52122 MCY 12 . SING N4 HN41 N N 12 . 52122 MCY 13 . SING N4 HN42 N N 13 . 52122 MCY 14 . SING C1' C2' N N 14 . 52122 MCY 15 . SING C1' O4' N N 15 . 52122 MCY 16 . SING C1' H1' N N 16 . 52122 MCY 17 . SING C2' C3' N N 17 . 52122 MCY 18 . SING C2' H2' N N 18 . 52122 MCY 19 . SING C2' H2'' N N 19 . 52122 MCY 20 . SING C3' C4' N N 20 . 52122 MCY 21 . SING C3' O3' N N 21 . 52122 MCY 22 . SING C3' H3' N N 22 . 52122 MCY 23 . SING C4' O4' N N 23 . 52122 MCY 24 . SING C4' C5' N N 24 . 52122 MCY 25 . SING C4' H4' N N 25 . 52122 MCY 26 . SING O3' HO3' N N 26 . 52122 MCY 27 . SING C5' O5' N N 27 . 52122 MCY 28 . SING C5' H5' N N 28 . 52122 MCY 29 . SING C5' H5'' N N 29 . 52122 MCY 30 . SING O5' HO5' N N 30 . 52122 MCY 31 . SING C5A H5A1 N N 31 . 52122 MCY 32 . SING C5A H5A2 N N 32 . 52122 MCY 33 . SING C5A H5A3 N N 33 . 52122 MCY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52122 _Sample.ID 1 _Sample.Name d(5mCpG)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 d(5mCpG)3 'natural abundance' . . 1 $entity_1 . . 3.1 . . mM . . . . 52122 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52122 1 3 NaCl 'natural abundance' . . . . . . 25 . . mM . . . . 52122 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 52122 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 52122 _Sample_condition_list.ID 1 _Sample_condition_list.Name d(5mCpG)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 52122 1 pH 6.4 . pH 52122 1 pressure 1 . atm 52122 1 temperature 298.15 . K 52122 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52122 _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' . 52122 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52122 _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 . 52122 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52122 _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 . 52122 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 52122 _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 52122 _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 . . . . . . . . . . . . . . . . . 52122 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52122 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 52122 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name d(5mCpG)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 . . . . . . 52122 1 H 1 water protons . . . . ppm 4.8 internal direct 1 . . . . . 52122 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 52122 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name d(5mCpG)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' . . . 52122 1 2 '2D 1H-13C HSQC' . . . 52122 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 . . 52122 1 2 $software_2 . . 52122 1 3 $software_3 . . 52122 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 MCY H1' H 1 5.799 0.008 . 1 . . . . . 1 X H1' . 52122 1 2 . 1 . 1 1 1 MCY H2' H 1 2.049 0 . 1 . . . . . 1 X H2' . 52122 1 3 . 1 . 1 1 1 MCY H2'' H 1 2.419 0 . 1 . . . . . 1 X H2'' . 52122 1 4 . 1 . 1 1 1 MCY H4' H 1 4.07 0.008 . 1 . . . . . 1 X H4' . 52122 1 5 . 1 . 1 1 1 MCY H5' H 1 3.723 0.001 . 1 . . . . . 1 X H5' . 52122 1 6 . 1 . 1 1 1 MCY H5'' H 1 3.723 0.001 . 1 . . . . . 1 X H5'' . 52122 1 7 . 1 . 1 1 1 MCY H6 H 1 7.502 0.004 . 1 . . . . . 1 X H6 . 52122 1 8 . 1 . 1 1 1 MCY C1' C 13 87.754 0.043 . 1 . . . . . 1 X C1' . 52122 1 9 . 1 . 1 1 1 MCY C2' C 13 39.767 0.003 . 1 . . . . . 1 X C2' . 52122 1 10 . 1 . 1 1 1 MCY C4' C 13 88.185 0.045 . 1 . . . . . 1 X C4' . 52122 1 11 . 1 . 1 1 1 MCY C5' C 13 63.894 0 . 1 . . . . . 1 X C5' . 52122 1 12 . 1 . 1 1 1 MCY C6 C 13 140.269 0.048 . 1 . . . . . 1 X C6 . 52122 1 13 . 1 . 1 1 1 MCY C7 C 13 30.147 0 . 1 . . . . . 1 X C7 . 52122 1 14 . 1 . 1 1 1 MCY H7 H 1 1.916 0.003 . 1 . . . . . 1 X M7 . 52122 1 15 . 1 . 1 2 2 DG H1' H 1 6.031 0.002 . 1 . . . . . 2 G H1' . 52122 1 16 . 1 . 1 2 2 DG H2' H 1 2.697 0 . 1 . . . . . 2 G H2' . 52122 1 17 . 1 . 1 2 2 DG H2'' H 1 2.863 0 . 1 . . . . . 2 G H2'' . 52122 1 18 . 1 . 1 2 2 DG H3' H 1 5.007 0 . 1 . . . . . 2 G H3' . 52122 1 19 . 1 . 1 2 2 DG H4' H 1 4.391 0.002 . 1 . . . . . 2 G H4' . 52122 1 20 . 1 . 1 2 2 DG H5' H 1 4.111 0 . 1 . . . . . 2 G H5' . 52122 1 21 . 1 . 1 2 2 DG H5'' H 1 4.014 0 . 1 . . . . . 2 G H5'' . 52122 1 22 . 1 . 1 2 2 DG H8 H 1 8.013 0.003 . 1 . . . . . 2 G H8 . 52122 1 23 . 1 . 1 2 2 DG C1' C 13 84.581 0.013 . 1 . . . . . 2 G C1' . 52122 1 24 . 1 . 1 2 2 DG C2' C 13 39.933 0.002 . 1 . . . . . 2 G C2' . 52122 1 25 . 1 . 1 2 2 DG C3' C 13 79.991 0 . 1 . . . . . 2 G C3' . 52122 1 26 . 1 . 1 2 2 DG C4' C 13 87.429 0.053 . 1 . . . . . 2 G C4' . 52122 1 27 . 1 . 1 2 2 DG C5' C 13 68.452 0.002 . 1 . . . . . 2 G C5' . 52122 1 28 . 1 . 1 2 2 DG C8 C 13 138.285 0.07 . 1 . . . . . 2 G C8 . 52122 1 29 . 1 . 1 3 3 MCY H1' H 1 5.707 0.006 . 1 . . . . . 3 X H1' . 52122 1 30 . 1 . 1 3 3 MCY H2' H 1 2.089 0 . 1 . . . . . 3 X H2' . 52122 1 31 . 1 . 1 3 3 MCY H2'' H 1 2.396 0 . 1 . . . . . 3 X H2'' . 52122 1 32 . 1 . 1 3 3 MCY H3' H 1 4.866 0 . 1 . . . . . 3 X H3' . 52122 1 33 . 1 . 1 3 3 MCY H4' H 1 4.202 0.007 . 1 . . . . . 3 X H4' . 52122 1 34 . 1 . 1 3 3 MCY H5' H 1 4.193 0 . 1 . . . . . 3 X H5' . 52122 1 35 . 1 . 1 3 3 MCY H5'' H 1 4.164 0 . 1 . . . . . 3 X H5'' . 52122 1 36 . 1 . 1 3 3 MCY H6 H 1 7.195 0.003 . 1 . . . . . 3 X H6 . 52122 1 37 . 1 . 1 3 3 MCY H41 H 1 6.111 0.001 . 1 . . . . . 3 X H41 . 52122 1 38 . 1 . 1 3 3 MCY H42 H 1 8.759 0.003 . 1 . . . . . 3 X H42 . 52122 1 39 . 1 . 1 3 3 MCY C1' C 13 86.285 0.055 . 1 . . . . . 3 X C1' . 52122 1 40 . 1 . 1 3 3 MCY C2' C 13 39.693 0.005 . 1 . . . . . 3 X C2' . 52122 1 41 . 1 . 1 3 3 MCY C3' C 13 77.158 0 . 1 . . . . . 3 X C3' . 52122 1 42 . 1 . 1 3 3 MCY C4' C 13 85.419 0.014 . 1 . . . . . 3 X C4' . 52122 1 43 . 1 . 1 3 3 MCY C5' C 13 67.542 0.002 . 1 . . . . . 3 X C5' . 52122 1 44 . 1 . 1 3 3 MCY C6 C 13 139.049 0.065 . 1 . . . . . 3 X C6 . 52122 1 45 . 1 . 1 3 3 MCY C7 C 13 30.266 0 . 1 . . . . . 3 X C7 . 52122 1 46 . 1 . 1 3 3 MCY H7 H 1 1.634 0.003 . 1 . . . . . 3 X M7 . 52122 1 47 . 1 . 1 4 4 DG H1' H 1 5.981 0.003 . 1 . . . . . 4 G H1' . 52122 1 48 . 1 . 1 4 4 DG H2' H 1 2.612 0 . 1 . . . . . 4 G H2' . 52122 1 49 . 1 . 1 4 4 DG H2'' H 1 2.791 0 . 1 . . . . . 4 G H2'' . 52122 1 50 . 1 . 1 4 4 DG H3' H 1 5.009 0 . 1 . . . . . 4 G H3' . 52122 1 51 . 1 . 1 4 4 DG H4' H 1 4.39 0.003 . 1 . . . . . 4 G H4' . 52122 1 52 . 1 . 1 4 4 DG H5' H 1 4.14 0 . 1 . . . . . 4 G H5' . 52122 1 53 . 1 . 1 4 4 DG H5'' H 1 4.073 0 . 1 . . . . . 4 G H5'' . 52122 1 54 . 1 . 1 4 4 DG H8 H 1 7.93 0.002 . 1 . . . . . 4 G H8 . 52122 1 55 . 1 . 1 4 4 DG C1' C 13 84.702 0.059 . 1 . . . . . 4 G C1' . 52122 1 56 . 1 . 1 4 4 DG C2' C 13 40.321 0.006 . 1 . . . . . 4 G C2' . 52122 1 57 . 1 . 1 4 4 DG C3' C 13 79.993 0 . 1 . . . . . 4 G C3' . 52122 1 58 . 1 . 1 4 4 DG C4' C 13 87.429 0.061 . 1 . . . . . 4 G C4' . 52122 1 59 . 1 . 1 4 4 DG C5' C 13 68.534 0.001 . 1 . . . . . 4 G C5' . 52122 1 60 . 1 . 1 4 4 DG C8 C 13 138.23 0.087 . 1 . . . . . 4 G C8 . 52122 1 61 . 1 . 1 5 5 MCY H1' H 1 5.788 0.007 . 1 . . . . . 5 X H1' . 52122 1 62 . 1 . 1 5 5 MCY H2' H 1 1.897 0 . 1 . . . . . 5 X H2' . 52122 1 63 . 1 . 1 5 5 MCY H2'' H 1 2.307 0.001 . 1 . . . . . 5 X H2'' . 52122 1 64 . 1 . 1 5 5 MCY H3' H 1 4.825 0 . 1 . . . . . 5 X H3' . 52122 1 65 . 1 . 1 5 5 MCY H4' H 1 4.152 0.003 . 1 . . . . . 5 X H4' . 52122 1 66 . 1 . 1 5 5 MCY H5' H 1 4.232 0 . 1 . . . . . 5 X H5' . 52122 1 67 . 1 . 1 5 5 MCY H5'' H 1 4.128 0 . 1 . . . . . 5 X H5'' . 52122 1 68 . 1 . 1 5 5 MCY H6 H 1 7.154 0.003 . 1 . . . . . 5 X H6 . 52122 1 69 . 1 . 1 5 5 MCY H41 H 1 6.198 0.001 . 1 . . . . . 5 X H41 . 52122 1 70 . 1 . 1 5 5 MCY H42 H 1 8.78 0.002 . 1 . . . . . 5 X H42 . 52122 1 71 . 1 . 1 5 5 MCY C1' C 13 86.109 0.059 . 1 . . . . . 5 X C1' . 52122 1 72 . 1 . 1 5 5 MCY C2' C 13 39.569 0.004 . 1 . . . . . 5 X C2' . 52122 1 73 . 1 . 1 5 5 MCY C3' C 13 76.396 0 . 1 . . . . . 5 X C3' . 52122 1 74 . 1 . 1 5 5 MCY C4' C 13 85.169 0.065 . 1 . . . . . 5 X C4' . 52122 1 75 . 1 . 1 5 5 MCY C5' C 13 66.815 0.003 . 1 . . . . . 5 X C5' . 52122 1 76 . 1 . 1 5 5 MCY C6 C 13 139.196 0.058 . 1 . . . . . 5 X C6 . 52122 1 77 . 1 . 1 5 5 MCY C7 C 13 30.266 0 . 1 . . . . . 5 X C7 . 52122 1 78 . 1 . 1 5 5 MCY H7 H 1 1.679 0.003 . 1 . . . . . 5 X M7 . 52122 1 79 . 1 . 1 6 6 DG H1' H 1 6.17 0.005 . 1 . . . . . 6 G H1' . 52122 1 80 . 1 . 1 6 6 DG H2' H 1 2.384 0 . 1 . . . . . 6 G H2' . 52122 1 81 . 1 . 1 6 6 DG H2'' H 1 2.618 0 . 1 . . . . . 6 G H2'' . 52122 1 82 . 1 . 1 6 6 DG H3' H 1 4.661 0 . 1 . . . . . 6 G H3' . 52122 1 83 . 1 . 1 6 6 DG H4' H 1 4.187 0.004 . 1 . . . . . 6 G H4' . 52122 1 84 . 1 . 1 6 6 DG H5' H 1 4.102 0 . 1 . . . . . 6 G H5' . 52122 1 85 . 1 . 1 6 6 DG H5'' H 1 4.074 0 . 1 . . . . . 6 G H5'' . 52122 1 86 . 1 . 1 6 6 DG H8 H 1 7.929 0.003 . 1 . . . . . 6 G H8 . 52122 1 87 . 1 . 1 6 6 DG C1' C 13 84.832 0.06 . 1 . . . . . 6 G C1' . 52122 1 88 . 1 . 1 6 6 DG C2' C 13 41.877 0.001 . 1 . . . . . 6 G C2' . 52122 1 89 . 1 . 1 6 6 DG C3' C 13 73.337 0 . 1 . . . . . 6 G C3' . 52122 1 90 . 1 . 1 6 6 DG C4' C 13 87.933 0.042 . 1 . . . . . 6 G C4' . 52122 1 91 . 1 . 1 6 6 DG C5' C 13 67.55 0.002 . 1 . . . . . 6 G C5' . 52122 1 92 . 1 . 1 6 6 DG C8 C 13 139.26 0.037 . 1 . . . . . 6 G C8 . 52122 1 stop_ save_