data_36699 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36699 _Entry.Title ; Solution structure of a short zinc-dependent DNAzyme minGAA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-10-24 _Entry.Accession_date 2026-02-27 _Entry.Last_release_date 2026-02-27 _Entry.Original_release_date 2026-02-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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 K. Yamasaki K. . . . 36699 2 T. Yamasaki T. . . . 36699 3 K. Takeuchi K. . . . 36699 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA-RNA HYBRID' . 36699 DNAzyme . 36699 'RNA cleavage' . 36699 Zinc-dependent . 36699 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36699 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 249 36699 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 . . 2026-03-26 . original BMRB . 36699 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9K8N 'BMRB Entry Tracking System' 36699 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36699 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41538318 _Citation.DOI 10.1093/nar/gkaf1502 _Citation.Full_citation . _Citation.Title ; A minimal RNA-cleaving DNAzyme and its catalytic mechanism. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 54 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0305-1048 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first gkaf1502 _Citation.Page_last gkaf1502 _Citation.Year 2026 _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 Kazuhiko Yamasaki K. . . . 36699 1 2 Rika Inomata R. . . . 36699 1 3 Tomoko Yamasaki T. . . . 36699 1 4 Tomomi Kubota T. . . . 36699 1 5 Naoyuki Miyashita N. . . . 36699 1 6 Koh Takeuchi K. . . . 36699 1 7 Makoto Miyagishi M. . . . 36699 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36699 _Assembly.ID 1 _Assembly.Name 'A short zinc-dependent DNAzyme minGAA' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 8159.617 _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 entity_1 1 $entity_1 A A yes . . . . . . 36699 1 2 entity_ZN 2 $entity_ZN B A yes . . . . . . 36699 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent sing . 1 entity_1 1 DG 17 17 O3' . 1 entity_1 1 OMG 18 18 P . . A 17 DG O3' . . A 18 OMG P 36699 1 2 covalent sing . 1 entity_1 1 OMG 18 18 O3' . 1 entity_1 1 A 19 19 P . . A 18 OMG O3' . . A 19 A P 36699 1 3 'metal coordination' sing . 1 entity_1 1 DG 21 21 N7 . 2 entity_ZN 2 ZN 1 1 ZN . . A 21 DG N7 . . A 101 ZN ZN 36699 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 . DG 17 17 HO3' A 17 DG HO3' 36699 1 2 . 1 . OMG 18 18 OP3 A 18 OMG OP3 36699 1 3 . 1 . OMG 18 18 HO3' A 18 OMG HO3' 36699 1 4 . 1 . A 19 19 OP3 A 19 A OP3 36699 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 DG 1 . A 1 DG . start . . 36699 1 . 1 1 10 DG 10 . A 10 DG . middle . . 36699 1 . 1 1 11 DC 11 . A 11 DC . middle . . 36699 1 . 1 1 12 DG 12 . A 12 DG . middle . . 36699 1 . 1 1 13 DA 13 . A 13 DA . middle . . 36699 1 . 1 1 14 DA 14 . A 14 DA . middle . . 36699 1 . 1 1 15 DG 15 . A 15 DG . middle . . 36699 1 . 1 1 16 DC 16 . A 16 DC . middle . . 36699 1 . 1 1 17 DG 17 . A 17 DG . middle . . 36699 1 . 1 1 18 OMG 18 . A 18 OMG . middle . . 36699 1 . 1 1 19 A 19 . A 19 A . middle . . 36699 1 . 1 1 2 DG 2 . A 2 DG . middle . . 36699 1 . 1 1 20 A 20 . A 20 A . middle . . 36699 1 . 1 1 21 DG 21 . A 21 DG . middle . . 36699 1 . 1 1 22 DG 22 . A 22 DG . middle . . 36699 1 . 1 1 23 DA 23 . A 23 DA . middle . . 36699 1 . 1 1 24 DT 24 . A 24 DT . middle . . 36699 1 . 1 1 25 DC 25 . A 25 DC . middle . . 36699 1 . 1 1 26 DC 26 . A 26 DC . end . . 36699 1 . 1 1 3 DA 3 . A 3 DA . middle . . 36699 1 . 1 1 4 DT 4 . A 4 DT . middle . . 36699 1 . 1 1 5 DC 5 . A 5 DC . middle . . 36699 1 . 1 1 6 DA 6 . A 6 DA . middle . . 36699 1 . 1 1 7 DC 7 . A 7 DC . middle . . 36699 1 . 1 1 8 DC 8 . A 8 DC . middle . . 36699 1 . 1 1 9 DC 9 . A 9 DC . middle . . 36699 1 . 2 2 1 ZN 1 . A 101 ZN . . . . 36699 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36699 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DNAzyme minGAA' _Entity.Type polymer _Entity.Polymer_common_type 'DNA/RNA hybrid' _Entity.Polymer_type 'polydeoxyribonucleotide/polyribonucleotide hybrid' _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGATCACCCGCGAAGCGXAA GGATCC ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8094.208 _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 1 DG . 36699 1 2 2 DG . 36699 1 3 3 DA . 36699 1 4 4 DT . 36699 1 5 5 DC . 36699 1 6 6 DA . 36699 1 7 7 DC . 36699 1 8 8 DC . 36699 1 9 9 DC . 36699 1 10 10 DG . 36699 1 11 11 DC . 36699 1 12 12 DG . 36699 1 13 13 DA . 36699 1 14 14 DA . 36699 1 15 15 DG . 36699 1 16 16 DC . 36699 1 17 17 DG . 36699 1 18 18 OMG $chem_comp_OMG 36699 1 19 19 A . 36699 1 20 20 A . 36699 1 21 21 DG . 36699 1 22 22 DG . 36699 1 23 23 DA . 36699 1 24 24 DT . 36699 1 25 25 DC . 36699 1 26 26 DC . 36699 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 36699 1 . DG 2 2 36699 1 . DA 3 3 36699 1 . DT 4 4 36699 1 . DC 5 5 36699 1 . DA 6 6 36699 1 . DC 7 7 36699 1 . DC 8 8 36699 1 . DC 9 9 36699 1 . DG 10 10 36699 1 . DC 11 11 36699 1 . DG 12 12 36699 1 . DA 13 13 36699 1 . DA 14 14 36699 1 . DG 15 15 36699 1 . DC 16 16 36699 1 . DG 17 17 36699 1 . OMG 18 18 36699 1 . A 19 19 36699 1 . A 20 20 36699 1 . DG 21 21 36699 1 . DG 22 22 36699 1 . DA 23 23 36699 1 . DT 24 24 36699 1 . DC 25 25 36699 1 . DC 26 26 36699 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 36699 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _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 1 101 ZN $chem_comp_ZN 36699 2 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 36699 _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' . . . . . . . . . . . . . . . . . . . . 36699 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 36699 _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' unidentified . . . . . . . . . . . . . . . 36699 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_OMG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OMG _Chem_comp.Entry_ID 36699 _Chem_comp.ID OMG _Chem_comp.Provenance PDB _Chem_comp.Name O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code OMG _Chem_comp.PDB_code OMG _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 OMG _Chem_comp.Number_atoms_all 41 _Chem_comp.Number_atoms_nh 25 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/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 G _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 O8 P' _Chem_comp.Formula_weight 377.247 _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 1EVV _Chem_comp.Processing_site EBI _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 COC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 36699 OMG CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36699 OMG CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N SMILES_CANONICAL CACTVS 3.341 36699 OMG CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N SMILES CACTVS 3.341 36699 OMG ; InChI=1S/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 36699 OMG O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3OC)COP(=O)(O)O SMILES ACDLabs 10.04 36699 OMG YPMKZCOIEXUDSS-KQYNXXCUSA-N InChIKey InChI 1.03 36699 OMG 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'-O-methylguanosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 36699 OMG '[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36699 OMG 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 . . . . 45.929 . -11.724 . -9.936 . -0.979 -0.095 5.018 1 . 36699 OMG OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 47.281 . -11.168 . -10.229 . -1.507 1.252 4.711 2 . 36699 OMG OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 45.451 . -12.911 . -10.688 . -2.139 -0.985 5.693 3 . 36699 OMG OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . 45.909 . -12.056 . -8.362 . 0.259 0.032 6.038 4 . 36699 OMG O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 44.838 . -10.567 . -10.081 . -0.484 -0.801 3.658 5 . 36699 OMG C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 44.341 . -10.172 . -11.354 . 0.539 0.031 3.110 6 . 36699 OMG C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 42.919 . -10.642 . -11.518 . 1.055 -0.585 1.808 7 . 36699 OMG O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 42.948 . -12.084 . -11.586 . -0.007 -0.656 0.842 8 . 36699 OMG C3' C3' C3' C3* . C . . R 0 . . . 1 N N . . . . 42.003 . -10.350 . -10.339 . 2.160 0.305 1.208 9 . 36699 OMG O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 41.414 . -9.045 . -10.427 . 3.388 -0.417 1.105 10 . 36699 OMG C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 40.956 . -11.462 . -10.434 . 1.629 0.674 -0.197 11 . 36699 OMG O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 39.789 . -11.150 . -11.234 . 2.678 0.628 -1.167 12 . 36699 OMG CM2 CM2 CM2 CM2 . C . . N 0 . . . 1 N N . . . . 38.628 . -12.015 . -11.167 . 3.193 1.956 -1.281 13 . 36699 OMG C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 41.739 . -12.604 . -11.079 . 0.588 -0.444 -0.455 14 . 36699 OMG N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 42.060 . -13.707 . -10.184 . -0.422 -0.001 -1.420 15 . 36699 OMG C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 43.300 . -14.265 . -9.969 . -1.557 0.700 -1.135 16 . 36699 OMG N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 43.276 . -15.280 . -9.148 . -2.223 0.924 -2.230 17 . 36699 OMG C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 41.939 . -15.396 . -8.787 . -1.559 0.380 -3.278 18 . 36699 OMG C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 41.291 . -16.337 . -7.928 . -1.802 0.313 -4.670 19 . 36699 OMG O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 41.795 . -17.285 . -7.284 . -2.799 0.820 -5.156 20 . 36699 OMG N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 39.914 . -16.094 . -7.854 . -0.902 -0.327 -5.449 21 . 36699 OMG C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 39.243 . -15.078 . -8.517 . 0.208 -0.890 -4.895 22 . 36699 OMG N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 37.913 . -15.004 . -8.308 . 1.105 -1.535 -5.710 23 . 36699 OMG N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 39.836 . -14.202 . -9.322 . 0.445 -0.834 -3.604 24 . 36699 OMG C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 41.174 . -14.420 . -9.409 . -0.397 -0.213 -2.772 25 . 36699 OMG HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 44.589 . -13.265 . -10.501 . -2.406 -0.528 6.502 26 . 36699 OMG HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 45.047 . -12.410 . -8.175 . 0.573 -0.866 6.211 27 . 36699 OMG H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 44.440 . -9.073 . -11.519 . 1.359 0.115 3.822 28 . 36699 OMG H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 44.995 . -10.521 . -12.185 . 0.131 1.021 2.906 29 . 36699 OMG H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 42.530 . -10.110 . -12.417 . 1.448 -1.583 2.001 30 . 36699 OMG H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 42.539 . -10.340 . -9.361 . 2.296 1.203 1.812 31 . 36699 OMG HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N Y . . . . 40.842 . -8.862 . -9.690 . 3.670 -0.619 2.008 32 . 36699 OMG H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 40.524 . -11.676 . -9.428 . 1.152 1.655 -0.188 33 . 36699 OMG HM21 HM21 HM21 1HM2 . H . . N 0 . . . 0 N N . . . . 37.729 . -11.774 . -11.782 . 4.000 1.971 -2.014 34 . 36699 OMG HM22 HM22 HM22 2HM2 . H . . N 0 . . . 0 N N . . . . 38.947 . -13.058 . -11.394 . 2.397 2.628 -1.604 35 . 36699 OMG HM23 HM23 HM23 3HM2 . H . . N 0 . . . 0 N N . . . . 38.314 . -12.108 . -10.101 . 3.574 2.283 -0.314 36 . 36699 OMG H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 41.077 . -13.024 . -11.872 . 1.079 -1.351 -0.805 37 . 36699 OMG H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 44.245 . -13.923 . -10.422 . -1.856 1.023 -0.149 38 . 36699 OMG HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 39.351 . -16.709 . -7.266 . -1.047 -0.387 -6.406 39 . 36699 OMG HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . 37.419 . -14.256 . -8.795 . 1.900 -1.941 -5.331 40 . 36699 OMG HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . 37.724 . -14.945 . -7.307 . 0.943 -1.585 -6.665 41 . 36699 OMG 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 . 36699 OMG 2 . SING P OP2 N N 2 . 36699 OMG 3 . SING P OP3 N N 3 . 36699 OMG 4 . SING P O5' N N 4 . 36699 OMG 5 . SING OP2 HOP2 N N 5 . 36699 OMG 6 . SING OP3 HOP3 N N 6 . 36699 OMG 7 . SING O5' C5' N N 7 . 36699 OMG 8 . SING C5' C4' N N 8 . 36699 OMG 9 . SING C5' H5' N N 9 . 36699 OMG 10 . SING C5' H5'' N N 10 . 36699 OMG 11 . SING C4' O4' N N 11 . 36699 OMG 12 . SING C4' C3' N N 12 . 36699 OMG 13 . SING C4' H4' N N 13 . 36699 OMG 14 . SING O4' C1' N N 14 . 36699 OMG 15 . SING C3' O3' N N 15 . 36699 OMG 16 . SING C3' C2' N N 16 . 36699 OMG 17 . SING C3' H3' N N 17 . 36699 OMG 18 . SING O3' HO3' N N 18 . 36699 OMG 19 . SING C2' O2' N N 19 . 36699 OMG 20 . SING C2' C1' N N 20 . 36699 OMG 21 . SING C2' H2' N N 21 . 36699 OMG 22 . SING O2' CM2 N N 22 . 36699 OMG 23 . SING CM2 HM21 N N 23 . 36699 OMG 24 . SING CM2 HM22 N N 24 . 36699 OMG 25 . SING CM2 HM23 N N 25 . 36699 OMG 26 . SING C1' N9 N N 26 . 36699 OMG 27 . SING C1' H1' N N 27 . 36699 OMG 28 . SING N9 C8 Y N 28 . 36699 OMG 29 . SING N9 C4 Y N 29 . 36699 OMG 30 . DOUB C8 N7 Y N 30 . 36699 OMG 31 . SING C8 H8 N N 31 . 36699 OMG 32 . SING N7 C5 Y N 32 . 36699 OMG 33 . SING C5 C6 N N 33 . 36699 OMG 34 . DOUB C5 C4 Y N 34 . 36699 OMG 35 . DOUB C6 O6 N N 35 . 36699 OMG 36 . SING C6 N1 N N 36 . 36699 OMG 37 . SING N1 C2 N N 37 . 36699 OMG 38 . SING N1 HN1 N N 38 . 36699 OMG 39 . SING C2 N2 N N 39 . 36699 OMG 40 . DOUB C2 N3 N N 40 . 36699 OMG 41 . SING N2 HN21 N N 41 . 36699 OMG 42 . SING N2 HN22 N N 42 . 36699 OMG 43 . SING N3 C4 N N 43 . 36699 OMG stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 36699 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _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 . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _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 InChI=1S/Zn/q+2 InChI InChI 1.03 36699 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 36699 ZN [Zn++] SMILES CACTVS 3.341 36699 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 36699 ZN [Zn+2] SMILES ACDLabs 10.04 36699 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 36699 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36699 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 36699 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36699 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 36699 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36699 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.44 mM NA DNAzyme minGAA, 10 mM deuterated Tris-D11, 1 mM NA ZnCl2, 0.1 mM NA DSS, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'DNAzyme minGAA' 'natural abundance' 1 $assembly 1 $entity_1 . 'DNA/RNA hybrid' 0.44 . . mM . . . . 36699 1 2 ZnCl2 'natural abundance' . . . . . salt 1 . . mM . . . . 36699 1 3 Tris-D11 'natural abundance' . . . . . buffer 10 . . mM . . . . 36699 1 4 DSS 'natural abundance' . . . . . 'internal reference' 0.1 . . mM . . . . 36699 1 5 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36699 1 6 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36699 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 36699 _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' 11 . mM 36699 1 pH 7.0 . pH 36699 1 pressure 1 . atm 36699 1 temperature 298 . K 36699 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36699 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36699 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36699 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36699 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36699 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36699 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36699 _Software.ID 3 _Software.Type . _Software.Name Felix _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 36699 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36699 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36699 _Software.ID 4 _Software.Type . _Software.Name Felix _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 36699 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36699 4 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 36699 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36699 _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 III HD' . 900 . . . 36699 1 stop_ 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 36699 _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' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36699 1 2 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36699 1 3 '2D DQF-COSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36699 1 4 '2D 1H-13C HSQC' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36699 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 36699 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 36699 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 36699 _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 0.01 _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' 1 $sample_1 isotropic 36699 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36699 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 36699 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 . . 36699 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DG H1' H 1 5.70 0.01 . 1 . . . . A 1 DG H1' . 36699 1 2 . 1 . 1 1 1 DG H2' H 1 2.51 0.01 . 1 . . . . A 1 DG H2' . 36699 1 3 . 1 . 1 1 1 DG H2'' H 1 2.68 0.01 . 1 . . . . A 1 DG H2'' . 36699 1 4 . 1 . 1 1 1 DG H3' H 1 4.82 0.01 . 1 . . . . A 1 DG H3' . 36699 1 5 . 1 . 1 1 1 DG H4' H 1 4.18 0.01 . 1 . . . . A 1 DG H4' . 36699 1 6 . 1 . 1 1 1 DG H5' H 1 3.69 0.01 . 1 . . . . A 1 DG H5' . 36699 1 7 . 1 . 1 1 1 DG H5'' H 1 3.69 0.01 . 1 . . . . A 1 DG H5'' . 36699 1 8 . 1 . 1 1 1 DG H8 H 1 7.88 0.01 . 1 . . . . A 1 DG H8 . 36699 1 9 . 1 . 1 2 2 DG H1 H 1 12.81 0.01 . 1 . . . . A 2 DG H1 . 36699 1 10 . 1 . 1 2 2 DG H1' H 1 5.71 0.01 . 1 . . . . A 2 DG H1' . 36699 1 11 . 1 . 1 2 2 DG H2' H 1 2.73 0.01 . 1 . . . . A 2 DG H2' . 36699 1 12 . 1 . 1 2 2 DG H2'' H 1 2.83 0.01 . 1 . . . . A 2 DG H2'' . 36699 1 13 . 1 . 1 2 2 DG H3' H 1 5.03 0.01 . 1 . . . . A 2 DG H3' . 36699 1 14 . 1 . 1 2 2 DG H4' H 1 4.40 0.01 . 1 . . . . A 2 DG H4' . 36699 1 15 . 1 . 1 2 2 DG H5' H 1 4.10 0.01 . 1 . . . . A 2 DG H5' . 36699 1 16 . 1 . 1 2 2 DG H5'' H 1 4.16 0.01 . 1 . . . . A 2 DG H5'' . 36699 1 17 . 1 . 1 2 2 DG H8 H 1 7.88 0.01 . 1 . . . . A 2 DG H8 . 36699 1 18 . 1 . 1 3 3 DA H1' H 1 6.30 0.01 . 1 . . . . A 3 DA H1' . 36699 1 19 . 1 . 1 3 3 DA H2 H 1 7.93 0.01 . 1 . . . . A 3 DA H2 . 36699 1 20 . 1 . 1 3 3 DA H2' H 1 2.64 0.01 . 1 . . . . A 3 DA H2' . 36699 1 21 . 1 . 1 3 3 DA H2'' H 1 2.96 0.01 . 1 . . . . A 3 DA H2'' . 36699 1 22 . 1 . 1 3 3 DA H3' H 1 5.02 0.01 . 1 . . . . A 3 DA H3' . 36699 1 23 . 1 . 1 3 3 DA H4' H 1 4.49 0.01 . 1 . . . . A 3 DA H4' . 36699 1 24 . 1 . 1 3 3 DA H5' H 1 4.26 0.01 . 1 . . . . A 3 DA H5' . 36699 1 25 . 1 . 1 3 3 DA H5'' H 1 4.25 0.01 . 1 . . . . A 3 DA H5'' . 36699 1 26 . 1 . 1 3 3 DA H8 H 1 8.22 0.01 . 1 . . . . A 3 DA H8 . 36699 1 27 . 1 . 1 4 4 DT H1' H 1 5.87 0.01 . 1 . . . . A 4 DT H1' . 36699 1 28 . 1 . 1 4 4 DT H2' H 1 1.92 0.01 . 1 . . . . A 4 DT H2' . 36699 1 29 . 1 . 1 4 4 DT H2'' H 1 2.35 0.01 . 1 . . . . A 4 DT H2'' . 36699 1 30 . 1 . 1 4 4 DT H3 H 1 13.71 0.01 . 1 . . . . A 4 DT H3 . 36699 1 31 . 1 . 1 4 4 DT H3' H 1 4.81 0.01 . 1 . . . . A 4 DT H3' . 36699 1 32 . 1 . 1 4 4 DT H4' H 1 4.13 0.01 . 1 . . . . A 4 DT H4' . 36699 1 33 . 1 . 1 4 4 DT H5' H 1 4.29 0.01 . 1 . . . . A 4 DT H5' . 36699 1 34 . 1 . 1 4 4 DT H5'' H 1 4.13 0.01 . 1 . . . . A 4 DT H5'' . 36699 1 35 . 1 . 1 4 4 DT H6 H 1 7.13 0.01 . 1 . . . . A 4 DT H6 . 36699 1 36 . 1 . 1 4 4 DT H71 H 1 1.40 0.01 . 1 . . . . A 4 DT H71 . 36699 1 37 . 1 . 1 4 4 DT H72 H 1 1.40 0.01 . 1 . . . . A 4 DT H72 . 36699 1 38 . 1 . 1 4 4 DT H73 H 1 1.40 0.01 . 1 . . . . A 4 DT H73 . 36699 1 39 . 1 . 1 5 5 DC H1' H 1 5.38 0.01 . 1 . . . . A 5 DC H1' . 36699 1 40 . 1 . 1 5 5 DC H2' H 1 1.59 0.01 . 1 . . . . A 5 DC H2' . 36699 1 41 . 1 . 1 5 5 DC H2'' H 1 1.88 0.01 . 1 . . . . A 5 DC H2'' . 36699 1 42 . 1 . 1 5 5 DC H3' H 1 4.71 0.01 . 1 . . . . A 5 DC H3' . 36699 1 43 . 1 . 1 5 5 DC H4' H 1 3.90 0.01 . 1 . . . . A 5 DC H4' . 36699 1 44 . 1 . 1 5 5 DC H41 H 1 8.24 0.01 . 1 . . . . A 5 DC H41 . 36699 1 45 . 1 . 1 5 5 DC H42 H 1 7.11 0.01 . 1 . . . . A 5 DC H42 . 36699 1 46 . 1 . 1 5 5 DC H5 H 1 5.53 0.01 . 1 . . . . A 5 DC H5 . 36699 1 47 . 1 . 1 5 5 DC H5' H 1 4.04 0.01 . 1 . . . . A 5 DC H5' . 36699 1 48 . 1 . 1 5 5 DC H5'' H 1 3.98 0.01 . 1 . . . . A 5 DC H5'' . 36699 1 49 . 1 . 1 5 5 DC H6 H 1 7.28 0.01 . 1 . . . . A 5 DC H6 . 36699 1 50 . 1 . 1 6 6 DA H1' H 1 5.92 0.01 . 1 . . . . A 6 DA H1' . 36699 1 51 . 1 . 1 6 6 DA H2 H 1 7.75 0.01 . 1 . . . . A 6 DA H2 . 36699 1 52 . 1 . 1 6 6 DA H2' H 1 2.80 0.01 . 1 . . . . A 6 DA H2' . 36699 1 53 . 1 . 1 6 6 DA H2'' H 1 2.54 0.01 . 1 . . . . A 6 DA H2'' . 36699 1 54 . 1 . 1 6 6 DA H3' H 1 4.96 0.01 . 1 . . . . A 6 DA H3' . 36699 1 55 . 1 . 1 6 6 DA H4' H 1 4.32 0.01 . 1 . . . . A 6 DA H4' . 36699 1 56 . 1 . 1 6 6 DA H5' H 1 3.67 0.01 . 1 . . . . A 6 DA H5' . 36699 1 57 . 1 . 1 6 6 DA H5'' H 1 3.92 0.01 . 1 . . . . A 6 DA H5'' . 36699 1 58 . 1 . 1 6 6 DA H8 H 1 7.99 0.01 . 1 . . . . A 6 DA H8 . 36699 1 59 . 1 . 1 7 7 DC H1' H 1 6.27 0.01 . 1 . . . . A 7 DC H1' . 36699 1 60 . 1 . 1 7 7 DC H2' H 1 2.24 0.01 . 1 . . . . A 7 DC H2' . 36699 1 61 . 1 . 1 7 7 DC H2'' H 1 2.58 0.01 . 1 . . . . A 7 DC H2'' . 36699 1 62 . 1 . 1 7 7 DC H3' H 1 4.70 0.01 . 1 . . . . A 7 DC H3' . 36699 1 63 . 1 . 1 7 7 DC H4' H 1 4.37 0.01 . 1 . . . . A 7 DC H4' . 36699 1 64 . 1 . 1 7 7 DC H5 H 1 5.64 0.01 . 1 . . . . A 7 DC H5 . 36699 1 65 . 1 . 1 7 7 DC H5' H 1 4.03 0.01 . 1 . . . . A 7 DC H5' . 36699 1 66 . 1 . 1 7 7 DC H5'' H 1 4.29 0.01 . 1 . . . . A 7 DC H5'' . 36699 1 67 . 1 . 1 7 7 DC H6 H 1 7.80 0.01 . 1 . . . . A 7 DC H6 . 36699 1 68 . 1 . 1 8 8 DC H1' H 1 6.11 0.01 . 1 . . . . A 8 DC H1' . 36699 1 69 . 1 . 1 8 8 DC H2' H 1 2.38 0.01 . 1 . . . . A 8 DC H2' . 36699 1 70 . 1 . 1 8 8 DC H2'' H 1 2.53 0.01 . 1 . . . . A 8 DC H2'' . 36699 1 71 . 1 . 1 8 8 DC H3' H 1 4.92 0.01 . 1 . . . . A 8 DC H3' . 36699 1 72 . 1 . 1 8 8 DC H4' H 1 4.41 0.01 . 1 . . . . A 8 DC H4' . 36699 1 73 . 1 . 1 8 8 DC H41 H 1 7.79 0.01 . 1 . . . . A 8 DC H41 . 36699 1 74 . 1 . 1 8 8 DC H42 H 1 7.13 0.01 . 1 . . . . A 8 DC H42 . 36699 1 75 . 1 . 1 8 8 DC H5 H 1 6.09 0.01 . 1 . . . . A 8 DC H5 . 36699 1 76 . 1 . 1 8 8 DC H5' H 1 4.08 0.01 . 1 . . . . A 8 DC H5' . 36699 1 77 . 1 . 1 8 8 DC H5'' H 1 4.17 0.01 . 1 . . . . A 8 DC H5'' . 36699 1 78 . 1 . 1 8 8 DC H6 H 1 7.92 0.01 . 1 . . . . A 8 DC H6 . 36699 1 79 . 1 . 1 9 9 DC H1' H 1 6.01 0.01 . 1 . . . . A 9 DC H1' . 36699 1 80 . 1 . 1 9 9 DC H2' H 1 2.11 0.01 . 1 . . . . A 9 DC H2' . 36699 1 81 . 1 . 1 9 9 DC H2'' H 1 2.57 0.01 . 1 . . . . A 9 DC H2'' . 36699 1 82 . 1 . 1 9 9 DC H3' H 1 4.99 0.01 . 1 . . . . A 9 DC H3' . 36699 1 83 . 1 . 1 9 9 DC H4' H 1 4.45 0.01 . 1 . . . . A 9 DC H4' . 36699 1 84 . 1 . 1 9 9 DC H41 H 1 8.26 0.01 . 1 . . . . A 9 DC H41 . 36699 1 85 . 1 . 1 9 9 DC H42 H 1 6.73 0.01 . 1 . . . . A 9 DC H42 . 36699 1 86 . 1 . 1 9 9 DC H5 H 1 5.65 0.01 . 1 . . . . A 9 DC H5 . 36699 1 87 . 1 . 1 9 9 DC H5' H 1 4.09 0.01 . 1 . . . . A 9 DC H5' . 36699 1 88 . 1 . 1 9 9 DC H5'' H 1 4.16 0.01 . 1 . . . . A 9 DC H5'' . 36699 1 89 . 1 . 1 9 9 DC H6 H 1 7.43 0.01 . 1 . . . . A 9 DC H6 . 36699 1 90 . 1 . 1 10 10 DG H1 H 1 12.92 0.01 . 1 . . . . A 10 DG H1 . 36699 1 91 . 1 . 1 10 10 DG H1' H 1 5.77 0.01 . 1 . . . . A 10 DG H1' . 36699 1 92 . 1 . 1 10 10 DG H2' H 1 2.45 0.01 . 1 . . . . A 10 DG H2' . 36699 1 93 . 1 . 1 10 10 DG H2'' H 1 2.56 0.01 . 1 . . . . A 10 DG H2'' . 36699 1 94 . 1 . 1 10 10 DG H3' H 1 4.90 0.01 . 1 . . . . A 10 DG H3' . 36699 1 95 . 1 . 1 10 10 DG H4' H 1 4.41 0.01 . 1 . . . . A 10 DG H4' . 36699 1 96 . 1 . 1 10 10 DG H5' H 1 4.07 0.01 . 1 . . . . A 10 DG H5' . 36699 1 97 . 1 . 1 10 10 DG H5'' H 1 4.15 0.01 . 1 . . . . A 10 DG H5'' . 36699 1 98 . 1 . 1 10 10 DG H8 H 1 7.83 0.01 . 1 . . . . A 10 DG H8 . 36699 1 99 . 1 . 1 11 11 DC H1' H 1 5.83 0.01 . 1 . . . . A 11 DC H1' . 36699 1 100 . 1 . 1 11 11 DC H2' H 1 1.59 0.01 . 1 . . . . A 11 DC H2' . 36699 1 101 . 1 . 1 11 11 DC H2'' H 1 2.17 0.01 . 1 . . . . A 11 DC H2'' . 36699 1 102 . 1 . 1 11 11 DC H3' H 1 4.74 0.01 . 1 . . . . A 11 DC H3' . 36699 1 103 . 1 . 1 11 11 DC H4' H 1 4.07 0.01 . 1 . . . . A 11 DC H4' . 36699 1 104 . 1 . 1 11 11 DC H41 H 1 8.34 0.01 . 1 . . . . A 11 DC H41 . 36699 1 105 . 1 . 1 11 11 DC H42 H 1 6.67 0.01 . 1 . . . . A 11 DC H42 . 36699 1 106 . 1 . 1 11 11 DC H5 H 1 5.01 0.01 . 1 . . . . A 11 DC H5 . 36699 1 107 . 1 . 1 11 11 DC H5' H 1 3.94 0.01 . 1 . . . . A 11 DC H5' . 36699 1 108 . 1 . 1 11 11 DC H5'' H 1 3.94 0.01 . 1 . . . . A 11 DC H5'' . 36699 1 109 . 1 . 1 11 11 DC H6 H 1 6.90 0.01 . 1 . . . . A 11 DC H6 . 36699 1 110 . 1 . 1 12 12 DG H1' H 1 5.31 0.01 . 1 . . . . A 12 DG H1' . 36699 1 111 . 1 . 1 12 12 DG H2' H 1 2.63 0.01 . 1 . . . . A 12 DG H2' . 36699 1 112 . 1 . 1 12 12 DG H2'' H 1 2.50 0.01 . 1 . . . . A 12 DG H2'' . 36699 1 113 . 1 . 1 12 12 DG H3' H 1 4.86 0.01 . 1 . . . . A 12 DG H3' . 36699 1 114 . 1 . 1 12 12 DG H4' H 1 4.41 0.01 . 1 . . . . A 12 DG H4' . 36699 1 115 . 1 . 1 12 12 DG H5' H 1 4.03 0.01 . 1 . . . . A 12 DG H5' . 36699 1 116 . 1 . 1 12 12 DG H5'' H 1 4.03 0.01 . 1 . . . . A 12 DG H5'' . 36699 1 117 . 1 . 1 12 12 DG H8 H 1 8.05 0.01 . 1 . . . . A 12 DG H8 . 36699 1 118 . 1 . 1 13 13 DA H1' H 1 5.96 0.01 . 1 . . . . A 13 DA H1' . 36699 1 119 . 1 . 1 13 13 DA H2' H 1 2.23 0.01 . 1 . . . . A 13 DA H2' . 36699 1 120 . 1 . 1 13 13 DA H2'' H 1 2.29 0.01 . 1 . . . . A 13 DA H2'' . 36699 1 121 . 1 . 1 13 13 DA H3' H 1 4.56 0.01 . 1 . . . . A 13 DA H3' . 36699 1 122 . 1 . 1 13 13 DA H4' H 1 2.06 0.01 . 1 . . . . A 13 DA H4' . 36699 1 123 . 1 . 1 13 13 DA H5' H 1 3.01 0.01 . 1 . . . . A 13 DA H5' . 36699 1 124 . 1 . 1 13 13 DA H5'' H 1 3.35 0.01 . 1 . . . . A 13 DA H5'' . 36699 1 125 . 1 . 1 13 13 DA H8 H 1 8.09 0.01 . 1 . . . . A 13 DA H8 . 36699 1 126 . 1 . 1 14 14 DA H1' H 1 6.26 0.01 . 1 . . . . A 14 DA H1' . 36699 1 127 . 1 . 1 14 14 DA H2 H 1 8.08 0.01 . 1 . . . . A 14 DA H2 . 36699 1 128 . 1 . 1 14 14 DA H2' H 1 2.87 0.01 . 1 . . . . A 14 DA H2' . 36699 1 129 . 1 . 1 14 14 DA H2'' H 1 2.87 0.01 . 1 . . . . A 14 DA H2'' . 36699 1 130 . 1 . 1 14 14 DA H3' H 1 4.83 0.01 . 1 . . . . A 14 DA H3' . 36699 1 131 . 1 . 1 14 14 DA H4' H 1 4.34 0.01 . 1 . . . . A 14 DA H4' . 36699 1 132 . 1 . 1 14 14 DA H5' H 1 3.98 0.01 . 1 . . . . A 14 DA H5' . 36699 1 133 . 1 . 1 14 14 DA H5'' H 1 3.81 0.01 . 1 . . . . A 14 DA H5'' . 36699 1 134 . 1 . 1 14 14 DA H8 H 1 7.97 0.01 . 1 . . . . A 14 DA H8 . 36699 1 135 . 1 . 1 15 15 DG H1 H 1 12.97 0.01 . 1 . . . . A 15 DG H1 . 36699 1 136 . 1 . 1 15 15 DG H1' H 1 5.42 0.01 . 1 . . . . A 15 DG H1' . 36699 1 137 . 1 . 1 15 15 DG H2' H 1 2.60 0.01 . 1 . . . . A 15 DG H2' . 36699 1 138 . 1 . 1 15 15 DG H2'' H 1 2.46 0.01 . 1 . . . . A 15 DG H2'' . 36699 1 139 . 1 . 1 15 15 DG H3' H 1 4.89 0.01 . 1 . . . . A 15 DG H3' . 36699 1 140 . 1 . 1 15 15 DG H4' H 1 4.37 0.01 . 1 . . . . A 15 DG H4' . 36699 1 141 . 1 . 1 15 15 DG H5' H 1 4.26 0.01 . 1 . . . . A 15 DG H5' . 36699 1 142 . 1 . 1 15 15 DG H5'' H 1 4.13 0.01 . 1 . . . . A 15 DG H5'' . 36699 1 143 . 1 . 1 15 15 DG H8 H 1 8.01 0.01 . 1 . . . . A 15 DG H8 . 36699 1 144 . 1 . 1 16 16 DC H1' H 1 5.69 0.01 . 1 . . . . A 16 DC H1' . 36699 1 145 . 1 . 1 16 16 DC H2' H 1 1.86 0.01 . 1 . . . . A 16 DC H2' . 36699 1 146 . 1 . 1 16 16 DC H2'' H 1 2.26 0.01 . 1 . . . . A 16 DC H2'' . 36699 1 147 . 1 . 1 16 16 DC H3' H 1 4.83 0.01 . 1 . . . . A 16 DC H3' . 36699 1 148 . 1 . 1 16 16 DC H4' H 1 4.17 0.01 . 1 . . . . A 16 DC H4' . 36699 1 149 . 1 . 1 16 16 DC H41 H 1 8.40 0.01 . 1 . . . . A 16 DC H41 . 36699 1 150 . 1 . 1 16 16 DC H42 H 1 6.34 0.01 . 1 . . . . A 16 DC H42 . 36699 1 151 . 1 . 1 16 16 DC H5 H 1 5.35 0.01 . 1 . . . . A 16 DC H5 . 36699 1 152 . 1 . 1 16 16 DC H5' H 1 4.13 0.01 . 1 . . . . A 16 DC H5' . 36699 1 153 . 1 . 1 16 16 DC H5'' H 1 4.09 0.01 . 1 . . . . A 16 DC H5'' . 36699 1 154 . 1 . 1 16 16 DC H6 H 1 7.34 0.01 . 1 . . . . A 16 DC H6 . 36699 1 155 . 1 . 1 17 17 DG H1 H 1 13.31 0.01 . 1 . . . . A 17 DG H1 . 36699 1 156 . 1 . 1 17 17 DG H1' H 1 5.46 0.01 . 1 . . . . A 17 DG H1' . 36699 1 157 . 1 . 1 17 17 DG H2' H 1 2.48 0.01 . 1 . . . . A 17 DG H2' . 36699 1 158 . 1 . 1 17 17 DG H2'' H 1 2.48 0.01 . 1 . . . . A 17 DG H2'' . 36699 1 159 . 1 . 1 17 17 DG H3' H 1 4.87 0.01 . 1 . . . . A 17 DG H3' . 36699 1 160 . 1 . 1 17 17 DG H4' H 1 4.25 0.01 . 1 . . . . A 17 DG H4' . 36699 1 161 . 1 . 1 17 17 DG H5' H 1 3.95 0.01 . 1 . . . . A 17 DG H5' . 36699 1 162 . 1 . 1 17 17 DG H5'' H 1 4.02 0.01 . 1 . . . . A 17 DG H5'' . 36699 1 163 . 1 . 1 17 17 DG H8 H 1 7.75 0.01 . 1 . . . . A 17 DG H8 . 36699 1 164 . 1 . 1 18 18 OMG H1' H 1 5.44 0.01 . 1 . . . . A 18 OMG H1' . 36699 1 165 . 1 . 1 18 18 OMG H2' H 1 4.24 0.01 . 1 . . . . A 18 OMG H2' . 36699 1 166 . 1 . 1 18 18 OMG H3' H 1 4.86 0.01 . 1 . . . . A 18 OMG H3' . 36699 1 167 . 1 . 1 18 18 OMG H4' H 1 3.62 0.01 . 1 . . . . A 18 OMG H4' . 36699 1 168 . 1 . 1 18 18 OMG H5' H 1 3.33 0.01 . 1 . . . . A 18 OMG H5' . 36699 1 169 . 1 . 1 18 18 OMG H5'' H 1 3.33 0.01 . 1 . . . . A 18 OMG H5'' . 36699 1 170 . 1 . 1 18 18 OMG H8 H 1 7.79 0.01 . 1 . . . . A 18 OMG H8 . 36699 1 171 . 1 . 1 18 18 OMG HM21 H 1 3.45 0.01 . 1 . . . . A 18 OMG HM21 . 36699 1 172 . 1 . 1 18 18 OMG HM22 H 1 3.45 0.01 . 1 . . . . A 18 OMG HM22 . 36699 1 173 . 1 . 1 18 18 OMG HM23 H 1 3.45 0.01 . 1 . . . . A 18 OMG HM23 . 36699 1 174 . 1 . 1 18 18 OMG HN1 H 1 12.52 0.01 . 1 . . . . A 18 OMG HN1 . 36699 1 175 . 1 . 1 19 19 A H1' H 1 5.81 0.01 . 1 . . . . A 19 A H1' . 36699 1 176 . 1 . 1 19 19 A H2' H 1 4.56 0.01 . 1 . . . . A 19 A H2' . 36699 1 177 . 1 . 1 19 19 A H3' H 1 4.58 0.01 . 1 . . . . A 19 A H3' . 36699 1 178 . 1 . 1 19 19 A H4' H 1 4.40 0.01 . 1 . . . . A 19 A H4' . 36699 1 179 . 1 . 1 19 19 A H5' H 1 3.96 0.01 . 1 . . . . A 19 A H5' . 36699 1 180 . 1 . 1 19 19 A H5'' H 1 4.34 0.01 . 1 . . . . A 19 A H5'' . 36699 1 181 . 1 . 1 19 19 A H8 H 1 7.87 0.01 . 1 . . . . A 19 A H8 . 36699 1 182 . 1 . 1 20 20 A H1' H 1 5.78 0.01 . 1 . . . . A 20 A H1' . 36699 1 183 . 1 . 1 20 20 A H2 H 1 8.12 0.01 . 1 . . . . A 20 A H2 . 36699 1 184 . 1 . 1 20 20 A H2' H 1 4.83 0.01 . 1 . . . . A 20 A H2' . 36699 1 185 . 1 . 1 20 20 A H3' H 1 4.90 0.01 . 1 . . . . A 20 A H3' . 36699 1 186 . 1 . 1 20 20 A H4' H 1 4.42 0.01 . 1 . . . . A 20 A H4' . 36699 1 187 . 1 . 1 20 20 A H5' H 1 4.27 0.01 . 1 . . . . A 20 A H5' . 36699 1 188 . 1 . 1 20 20 A H5'' H 1 4.44 0.01 . 1 . . . . A 20 A H5'' . 36699 1 189 . 1 . 1 20 20 A H8 H 1 8.42 0.01 . 1 . . . . A 20 A H8 . 36699 1 190 . 1 . 1 21 21 DG H1' H 1 5.68 0.01 . 1 . . . . A 21 DG H1' . 36699 1 191 . 1 . 1 21 21 DG H2' H 1 2.49 0.01 . 1 . . . . A 21 DG H2' . 36699 1 192 . 1 . 1 21 21 DG H2'' H 1 2.76 0.01 . 1 . . . . A 21 DG H2'' . 36699 1 193 . 1 . 1 21 21 DG H21 H 1 6.00 0.01 . 1 . . . . A 21 DG H21 . 36699 1 194 . 1 . 1 21 21 DG H3' H 1 4.58 0.01 . 1 . . . . A 21 DG H3' . 36699 1 195 . 1 . 1 21 21 DG H4' H 1 4.34 0.01 . 1 . . . . A 21 DG H4' . 36699 1 196 . 1 . 1 21 21 DG H5' H 1 4.20 0.01 . 1 . . . . A 21 DG H5' . 36699 1 197 . 1 . 1 21 21 DG H5'' H 1 4.36 0.01 . 1 . . . . A 21 DG H5'' . 36699 1 198 . 1 . 1 21 21 DG H8 H 1 7.75 0.01 . 1 . . . . A 21 DG H8 . 36699 1 199 . 1 . 1 22 22 DG H1 H 1 12.55 0.01 . 1 . . . . A 22 DG H1 . 36699 1 200 . 1 . 1 22 22 DG H1' H 1 5.75 0.01 . 1 . . . . A 22 DG H1' . 36699 1 201 . 1 . 1 22 22 DG H2' H 1 2.51 0.01 . 1 . . . . A 22 DG H2' . 36699 1 202 . 1 . 1 22 22 DG H2'' H 1 2.69 0.01 . 1 . . . . A 22 DG H2'' . 36699 1 203 . 1 . 1 22 22 DG H3' H 1 4.82 0.01 . 1 . . . . A 22 DG H3' . 36699 1 204 . 1 . 1 22 22 DG H4' H 1 4.30 0.01 . 1 . . . . A 22 DG H4' . 36699 1 205 . 1 . 1 22 22 DG H5' H 1 4.14 0.01 . 1 . . . . A 22 DG H5' . 36699 1 206 . 1 . 1 22 22 DG H5'' H 1 4.09 0.01 . 1 . . . . A 22 DG H5'' . 36699 1 207 . 1 . 1 22 22 DG H8 H 1 7.62 0.01 . 1 . . . . A 22 DG H8 . 36699 1 208 . 1 . 1 23 23 DA H1' H 1 6.17 0.01 . 1 . . . . A 23 DA H1' . 36699 1 209 . 1 . 1 23 23 DA H2 H 1 7.85 0.01 . 1 . . . . A 23 DA H2 . 36699 1 210 . 1 . 1 23 23 DA H2' H 1 2.52 0.01 . 1 . . . . A 23 DA H2' . 36699 1 211 . 1 . 1 23 23 DA H2'' H 1 2.83 0.01 . 1 . . . . A 23 DA H2'' . 36699 1 212 . 1 . 1 23 23 DA H3' H 1 4.86 0.01 . 1 . . . . A 23 DA H3' . 36699 1 213 . 1 . 1 23 23 DA H4' H 1 4.37 0.01 . 1 . . . . A 23 DA H4' . 36699 1 214 . 1 . 1 23 23 DA H5' H 1 4.24 0.01 . 1 . . . . A 23 DA H5' . 36699 1 215 . 1 . 1 23 23 DA H5'' H 1 4.16 0.01 . 1 . . . . A 23 DA H5'' . 36699 1 216 . 1 . 1 23 23 DA H8 H 1 8.10 0.01 . 1 . . . . A 23 DA H8 . 36699 1 217 . 1 . 1 24 24 DT H1' H 1 5.97 0.01 . 1 . . . . A 24 DT H1' . 36699 1 218 . 1 . 1 24 24 DT H2' H 1 2.10 0.01 . 1 . . . . A 24 DT H2' . 36699 1 219 . 1 . 1 24 24 DT H2'' H 1 2.50 0.01 . 1 . . . . A 24 DT H2'' . 36699 1 220 . 1 . 1 24 24 DT H3 H 1 13.55 0.01 . 1 . . . . A 24 DT H3 . 36699 1 221 . 1 . 1 24 24 DT H3' H 1 4.84 0.01 . 1 . . . . A 24 DT H3' . 36699 1 222 . 1 . 1 24 24 DT H4' H 1 4.24 0.01 . 1 . . . . A 24 DT H4' . 36699 1 223 . 1 . 1 24 24 DT H5' H 1 4.12 0.01 . 1 . . . . A 24 DT H5' . 36699 1 224 . 1 . 1 24 24 DT H5'' H 1 4.18 0.01 . 1 . . . . A 24 DT H5'' . 36699 1 225 . 1 . 1 24 24 DT H6 H 1 7.30 0.01 . 1 . . . . A 24 DT H6 . 36699 1 226 . 1 . 1 24 24 DT H71 H 1 1.30 0.01 . 1 . . . . A 24 DT H71 . 36699 1 227 . 1 . 1 24 24 DT H72 H 1 1.30 0.01 . 1 . . . . A 24 DT H72 . 36699 1 228 . 1 . 1 24 24 DT H73 H 1 1.30 0.01 . 1 . . . . A 24 DT H73 . 36699 1 229 . 1 . 1 25 25 DC H1' H 1 6.08 0.01 . 1 . . . . A 25 DC H1' . 36699 1 230 . 1 . 1 25 25 DC H2' H 1 2.21 0.01 . 1 . . . . A 25 DC H2' . 36699 1 231 . 1 . 1 25 25 DC H2'' H 1 2.48 0.01 . 1 . . . . A 25 DC H2'' . 36699 1 232 . 1 . 1 25 25 DC H3' H 1 4.82 0.01 . 1 . . . . A 25 DC H3' . 36699 1 233 . 1 . 1 25 25 DC H4' H 1 4.16 0.01 . 1 . . . . A 25 DC H4' . 36699 1 234 . 1 . 1 25 25 DC H41 H 1 8.40 0.01 . 1 . . . . A 25 DC H41 . 36699 1 235 . 1 . 1 25 25 DC H42 H 1 6.90 0.01 . 1 . . . . A 25 DC H42 . 36699 1 236 . 1 . 1 25 25 DC H5 H 1 5.68 0.01 . 1 . . . . A 25 DC H5 . 36699 1 237 . 1 . 1 25 25 DC H5' H 1 4.10 0.01 . 1 . . . . A 25 DC H5' . 36699 1 238 . 1 . 1 25 25 DC H5'' H 1 4.18 0.01 . 1 . . . . A 25 DC H5'' . 36699 1 239 . 1 . 1 25 25 DC H6 H 1 7.60 0.01 . 1 . . . . A 25 DC H6 . 36699 1 240 . 1 . 1 26 26 DC H1' H 1 6.24 0.01 . 1 . . . . A 26 DC H1' . 36699 1 241 . 1 . 1 26 26 DC H2' H 1 2.26 0.01 . 1 . . . . A 26 DC H2' . 36699 1 242 . 1 . 1 26 26 DC H2'' H 1 2.26 0.01 . 1 . . . . A 26 DC H2'' . 36699 1 243 . 1 . 1 26 26 DC H3' H 1 4.55 0.01 . 1 . . . . A 26 DC H3' . 36699 1 244 . 1 . 1 26 26 DC H4' H 1 4.04 0.01 . 1 . . . . A 26 DC H4' . 36699 1 245 . 1 . 1 26 26 DC H42 H 1 7.10 0.01 . 1 . . . . A 26 DC H42 . 36699 1 246 . 1 . 1 26 26 DC H5 H 1 5.80 0.01 . 1 . . . . A 26 DC H5 . 36699 1 247 . 1 . 1 26 26 DC H5' H 1 4.04 0.01 . 1 . . . . A 26 DC H5' . 36699 1 248 . 1 . 1 26 26 DC H5'' H 1 4.14 0.01 . 1 . . . . A 26 DC H5'' . 36699 1 249 . 1 . 1 26 26 DC H6 H 1 7.67 0.01 . 1 . . . . A 26 DC H6 . 36699 1 stop_ save_