data_36774 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36774 _Entry.Title ; A solution NMR model of Z-form DNA binding with ligand CBL0137 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-07-23 _Entry.Accession_date 2026-03-03 _Entry.Last_release_date 2026-03-03 _Entry.Original_release_date 2026-03-03 _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 S. Wang S. Y. . . 36774 2 F. Liu F. F. . . 36774 3 Y. Xu Y. . . . 36774 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 36774 'DNA-ligand complex' . 36774 'Ligand CBL0137' . 36774 'Solution NMR model' . 36774 'Z-form DNA' . 36774 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36774 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 50 36774 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 . . 2026-03-31 . original BMRB . 36774 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36719 'Z-form DNA-RNA hybrid in dynamic simulation' 36774 PDB 9VZW 'BMRB Entry Tracking System' 36774 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36774 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41665010 _Citation.DOI 10.1093/nar/gkag104 _Citation.Full_citation . _Citation.Title ; Solution structure of Z-form DNA bound to a curaxin ligand CBL0137. ; _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 4 _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 gkag104 _Citation.Page_last gkag104 _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 Feifan Liu F. . . . 36774 1 2 Shiyu Wang S. . . . 36774 1 3 Yan Xu Y. . . . 36774 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36774 _Assembly.ID 1 _Assembly.Name 'Z-form DNA binding with ligand CBL0137' _Assembly.BMRB_code . _Assembly.Number_of_components 6 _Assembly.Organic_ligands 2 _Assembly.Metal_ions . _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 8257.630 _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 1 $entity_1 A A yes . . . . . . 36774 1 2 entity_1_2 1 $entity_1 B B yes . . . . . . 36774 1 3 entity_A1MA8 2 $entity_A1MA8 C,D A,B yes . . . . . . 36774 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 1 DC 3 3 O3' . 1 entity_1_1 1 A1MA9 4 4 P . . A 3 DC O3' . . A 4 A1MA9 P 36774 1 2 covalent sing . 1 entity_1_1 1 A1MA9 4 4 O3' . 1 entity_1_1 1 DC 5 5 P . . A 4 A1MA9 O3' . . A 5 DC P 36774 1 3 covalent sing . 2 entity_1_1 1 DC 3 3 O3' . 2 entity_1_1 1 A1MA9 4 4 P . . B 3 DC O3' . . B 4 A1MA9 P 36774 1 4 covalent sing . 2 entity_1_1 1 A1MA9 4 4 O3' . 2 entity_1_1 1 DC 5 5 P . . B 4 A1MA9 O3' . . B 5 DC P 36774 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 . DC 3 3 HO3' A 3 DC HO3' 36774 1 2 . 1 . A1MA9 4 4 OP3 A 4 A1MA9 OP3 36774 1 3 . 1 . DC 5 5 OP3 A 5 DC OP3 36774 1 4 . 2 . DC 3 3 HO3' B 3 DC HO3' 36774 1 5 . 2 . A1MA9 4 4 OP3 B 4 A1MA9 OP3 36774 1 6 . 2 . DC 5 5 OP3 B 5 DC OP3 36774 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 DC 1 . A 1 DC . start . . 36774 1 . 1 1 2 DG 2 . A 2 DG . middle . . 36774 1 . 1 1 3 DC 3 . A 3 DC . middle . . 36774 1 . 1 1 4 A1MA9 4 . A 4 A1MA9 . middle . . 36774 1 . 1 1 5 DC 5 . A 5 DC . middle . . 36774 1 . 1 1 6 DG 6 . A 6 DG . end . . 36774 1 . 2 1 1 DC 1 . B 1 DC . start . . 36774 1 . 2 1 2 DG 2 . B 2 DG . middle . . 36774 1 . 2 1 3 DC 3 . B 3 DC . middle . . 36774 1 . 2 1 4 A1MA9 4 . B 4 A1MA9 . middle . . 36774 1 . 2 1 5 DC 5 . B 5 DC . middle . . 36774 1 . 2 1 6 DG 6 . B 6 DG . end . . 36774 1 . 3 2 1 A1MA8 1 . A 101 A1MA8 . . . . 36774 1 . 3 2 2 A1MA8 2 . B 101 A1MA8 . . . . 36774 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36774 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*CP*GP*CP*(FG)P*CP*G)-3')" _Entity.Type polymer _Entity.Polymer_common_type DNA _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGCXCG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _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 12 _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 1896.194 _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 DC . 36774 1 2 2 DG . 36774 1 3 3 DC . 36774 1 4 4 A1MA9 $chem_comp_A1MA9 36774 1 5 5 DC . 36774 1 6 6 DG . 36774 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 36774 1 . DG 2 2 36774 1 . DC 3 3 36774 1 . A1MA9 4 4 36774 1 . DC 5 5 36774 1 . DG 6 6 36774 1 stop_ save_ save_entity_A1MA8 _Entity.Sf_category entity _Entity.Sf_framecode entity_A1MA8 _Entity.Entry_ID 36774 _Entity.ID 2 _Entity.BMRB_code A1MA8 _Entity.Name CBL0137 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _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 A1MA8 _Entity.Nonpolymer_comp_label $chem_comp_A1MA8 _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 336.427 _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 A1MA8 $chem_comp_A1MA8 36774 2 2 102 A1MA8 $chem_comp_A1MA8 36774 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 36774 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 36774 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 36774 _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 . . . . . . . . . . . . . . . 36774 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_A1MA8 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A1MA8 _Chem_comp.Entry_ID 36774 _Chem_comp.ID A1MA8 _Chem_comp.Provenance . _Chem_comp.Name CBL0137 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code A1MA8 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 1-[6-ethanoyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C21 H24 N2 O2' _Chem_comp.Formula_weight 336.427 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 C1 . C1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 1 . 36774 A1MA8 C2 . C2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 2 . 36774 A1MA8 C3 . C3 . . C . . N . . . . . yes . . . . . . . . . . . . . . 3 . 36774 A1MA8 C4 . C4 . . C . . N . . . . . yes . . . . . . . . . . . . . . 4 . 36774 A1MA8 C5 . C5 . . C . . N . . . . . yes . . . . . . . . . . . . . . 5 . 36774 A1MA8 C6 . C6 . . C . . N . . . . . yes . . . . . . . . . . . . . . 6 . 36774 A1MA8 N7 . N7 . . N . . N . . . . . yes . . . . . . . . . . . . . . 7 . 36774 A1MA8 C8 . C8 . . C . . N . . . . . yes . . . . . . . . . . . . . . 8 . 36774 A1MA8 C9 . C9 . . C . . N . . . . . yes . . . . . . . . . . . . . . 9 . 36774 A1MA8 C10 . C10 . . C . . N . . . . . yes . . . . . . . . . . . . . . 10 . 36774 A1MA8 C11 . C11 . . C . . N . . . . . yes . . . . . . . . . . . . . . 11 . 36774 A1MA8 C12 . C12 . . C . . N . . . . . yes . . . . . . . . . . . . . . 12 . 36774 A1MA8 C13 . C13 . . C . . N . . . . . yes . . . . . . . . . . . . . . 13 . 36774 A1MA8 C14 . C14 . . C . . N . . . . . no . . . . . . . . . . . . . . 14 . 36774 A1MA8 C15 . C15 . . C . . N . . . . . no . . . . . . . . . . . . . . 15 . 36774 A1MA8 C16 . C16 . . C . . N . . . . . no . . . . . . . . . . . . . . 16 . 36774 A1MA8 O17 . O17 . . O . . N . . . . . no . . . . . . . . . . . . . . 17 . 36774 A1MA8 C18 . C18 . . C . . N . . . . . no . . . . . . . . . . . . . . 18 . 36774 A1MA8 O19 . O19 . . O . . N . . . . . no . . . . . . . . . . . . . . 19 . 36774 A1MA8 C20 . C20 . . C . . N . . . . . no . . . . . . . . . . . . . . 20 . 36774 A1MA8 C21 . C21 . . C . . N . . . . . no . . . . . . . . . . . . . . 21 . 36774 A1MA8 N22 . N22 . . N . . N . . . . . no . . . . . . . . . . . . . . 22 . 36774 A1MA8 C23 . C23 . . C . . N . . . . . no . . . . . . . . . . . . . . 23 . 36774 A1MA8 C24 . C24 . . C . . N . . . . . no . . . . . . . . . . . . . . 24 . 36774 A1MA8 C25 . C25 . . C . . N . . . . . no . . . . . . . . . . . . . . 25 . 36774 A1MA8 H26 . H26 . . H . . N . . . . . no . . . . . . . . . . . . . . 26 . 36774 A1MA8 H27 . H27 . . H . . N . . . . . no . . . . . . . . . . . . . . 27 . 36774 A1MA8 H28 . H28 . . H . . N . . . . . no . . . . . . . . . . . . . . 28 . 36774 A1MA8 H29 . H29 . . H . . N . . . . . no . . . . . . . . . . . . . . 29 . 36774 A1MA8 H30 . H30 . . H . . N . . . . . no . . . . . . . . . . . . . . 30 . 36774 A1MA8 H31 . H31 . . H . . N . . . . . no . . . . . . . . . . . . . . 31 . 36774 A1MA8 H34 . H34 . . H . . N . . . . . no . . . . . . . . . . . . . . 32 . 36774 A1MA8 H32 . H32 . . H . . N . . . . . no . . . . . . . . . . . . . . 33 . 36774 A1MA8 H33 . H33 . . H . . N . . . . . no . . . . . . . . . . . . . . 34 . 36774 A1MA8 H36 . H36 . . H . . N . . . . . no . . . . . . . . . . . . . . 35 . 36774 A1MA8 H37 . H37 . . H . . N . . . . . no . . . . . . . . . . . . . . 36 . 36774 A1MA8 H35 . H35 . . H . . N . . . . . no . . . . . . . . . . . . . . 37 . 36774 A1MA8 H38 . H38 . . H . . N . . . . . no . . . . . . . . . . . . . . 38 . 36774 A1MA8 H39 . H39 . . H . . N . . . . . no . . . . . . . . . . . . . . 39 . 36774 A1MA8 H40 . H40 . . H . . N . . . . . no . . . . . . . . . . . . . . 40 . 36774 A1MA8 H41 . H41 . . H . . N . . . . . no . . . . . . . . . . . . . . 41 . 36774 A1MA8 H50 . H50 . . H . . N . . . . . no . . . . . . . . . . . . . . 42 . 36774 A1MA8 H42 . H42 . . H . . N . . . . . no . . . . . . . . . . . . . . 43 . 36774 A1MA8 H44 . H44 . . H . . N . . . . . no . . . . . . . . . . . . . . 44 . 36774 A1MA8 H45 . H45 . . H . . N . . . . . no . . . . . . . . . . . . . . 45 . 36774 A1MA8 H43 . H43 . . H . . N . . . . . no . . . . . . . . . . . . . . 46 . 36774 A1MA8 H46 . H46 . . H . . N . . . . . no . . . . . . . . . . . . . . 47 . 36774 A1MA8 H48 . H48 . . H . . N . . . . . no . . . . . . . . . . . . . . 48 . 36774 A1MA8 H47 . H47 . . H . . N . . . . . no . . . . . . . . . . . . . . 49 . 36774 A1MA8 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 O17 C14 no N 1 . 36774 A1MA8 2 . SING C24 C23 no N 2 . 36774 A1MA8 3 . SING C18 C15 no N 3 . 36774 A1MA8 4 . DOUB O19 C15 no N 4 . 36774 A1MA8 5 . SING C15 C12 no N 5 . 36774 A1MA8 6 . SING C14 C16 no N 6 . 36774 A1MA8 7 . SING C14 C1 no N 7 . 36774 A1MA8 8 . DOUB C13 C12 yes N 8 . 36774 A1MA8 9 . SING C13 C9 yes N 9 . 36774 A1MA8 10 . SING C12 C11 yes N 10 . 36774 A1MA8 11 . DOUB C6 C1 yes N 11 . 36774 A1MA8 12 . SING C6 C5 yes N 12 . 36774 A1MA8 13 . SING C1 C2 yes N 13 . 36774 A1MA8 14 . SING C9 C5 yes N 14 . 36774 A1MA8 15 . DOUB C9 C8 yes N 15 . 36774 A1MA8 16 . DOUB C11 C10 yes N 16 . 36774 A1MA8 17 . DOUB C5 C4 yes N 17 . 36774 A1MA8 18 . DOUB C2 C3 yes N 18 . 36774 A1MA8 19 . SING C10 C8 yes N 19 . 36774 A1MA8 20 . SING C8 N7 yes N 20 . 36774 A1MA8 21 . SING C21 N22 no N 21 . 36774 A1MA8 22 . SING C21 C20 no N 22 . 36774 A1MA8 23 . SING C4 C3 yes N 23 . 36774 A1MA8 24 . SING C4 N7 yes N 24 . 36774 A1MA8 25 . SING N7 C20 no N 25 . 36774 A1MA8 26 . SING C23 N22 no N 26 . 36774 A1MA8 27 . SING C23 C25 no N 27 . 36774 A1MA8 28 . SING C2 H26 no N 28 . 36774 A1MA8 29 . SING C3 H27 no N 29 . 36774 A1MA8 30 . SING C6 H28 no N 30 . 36774 A1MA8 31 . SING C10 H29 no N 31 . 36774 A1MA8 32 . SING C11 H30 no N 32 . 36774 A1MA8 33 . SING C13 H31 no N 33 . 36774 A1MA8 34 . SING C16 H34 no N 34 . 36774 A1MA8 35 . SING C16 H32 no N 35 . 36774 A1MA8 36 . SING C16 H33 no N 36 . 36774 A1MA8 37 . SING C18 H36 no N 37 . 36774 A1MA8 38 . SING C18 H37 no N 38 . 36774 A1MA8 39 . SING C18 H35 no N 39 . 36774 A1MA8 40 . SING C20 H38 no N 40 . 36774 A1MA8 41 . SING C20 H39 no N 41 . 36774 A1MA8 42 . SING C21 H40 no N 42 . 36774 A1MA8 43 . SING C21 H41 no N 43 . 36774 A1MA8 44 . SING N22 H50 no N 44 . 36774 A1MA8 45 . SING C23 H42 no N 45 . 36774 A1MA8 46 . SING C24 H44 no N 46 . 36774 A1MA8 47 . SING C24 H45 no N 47 . 36774 A1MA8 48 . SING C24 H43 no N 48 . 36774 A1MA8 49 . SING C25 H46 no N 49 . 36774 A1MA8 50 . SING C25 H48 no N 50 . 36774 A1MA8 51 . SING C25 H47 no N 51 . 36774 A1MA8 stop_ save_ save_chem_comp_A1MA9 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A1MA9 _Chem_comp.Entry_ID 36774 _Chem_comp.ID A1MA9 _Chem_comp.Provenance . _Chem_comp.Name "8-CF3-2'F-riboguanosine monophosphate" _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code A1MA9 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ; [(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-8-(trifluoromethyl)-1~{H}-purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate ; _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C11 H12 F4 N5 O7 P' _Chem_comp.Formula_weight 433.210 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 . . N . . . . . no . . . . . . . . . . . . . . 50 . 36774 A1MA9 OP2 . OP2 . . O . . N . . . . . no . . . . . . . . . . . . . . 51 . 36774 A1MA9 O5' . O5' . . O . . N . . . . . no . . . . . . . . . . . . . . 52 . 36774 A1MA9 C2' . C2' . . C . . R . . . . . no . . . . . . . . . . . . . . 53 . 36774 A1MA9 C5' . C5' . . C . . N . . . . . no . . . . . . . . . . . . . . 54 . 36774 A1MA9 C4' . C4' . . C . . R . . . . . no . . . . . . . . . . . . . . 55 . 36774 A1MA9 O4' . O4' . . O . . N . . . . . no . . . . . . . . . . . . . . 56 . 36774 A1MA9 C1' . C1' . . C . . R . . . . . no . . . . . . . . . . . . . . 57 . 36774 A1MA9 C3' . C3' . . C . . R . . . . . no . . . . . . . . . . . . . . 58 . 36774 A1MA9 O3' . O3' . . O . . N . . . . . no . . . . . . . . . . . . . . 59 . 36774 A1MA9 OP1 . OP1 . . O . . N . . . . . no . . . . . . . . . . . . . . 60 . 36774 A1MA9 N9 . N9 . . N . . N . . . . . yes . . . . . . . . . . . . . . 61 . 36774 A1MA9 C4 . C4 . . C . . N . . . . . yes . . . . . . . . . . . . . . 62 . 36774 A1MA9 N3 . N3 . . N . . N . . . . . no . . . . . . . . . . . . . . 63 . 36774 A1MA9 C2 . C2 . . C . . N . . . . . no . . . . . . . . . . . . . . 64 . 36774 A1MA9 N2 . N2 . . N . . N . . . . . no . . . . . . . . . . . . . . 65 . 36774 A1MA9 N1 . N1 . . N . . N . . . . . no . . . . . . . . . . . . . . 66 . 36774 A1MA9 C6 . C6 . . C . . N . . . . . no . . . . . . . . . . . . . . 67 . 36774 A1MA9 O6 . O6 . . O . . N . . . . . no . . . . . . . . . . . . . . 68 . 36774 A1MA9 C5 . C5 . . C . . N . . . . . yes . . . . . . . . . . . . . . 69 . 36774 A1MA9 N7 . N7 . . N . . N . . . . . yes . . . . . . . . . . . . . . 70 . 36774 A1MA9 C8 . C8 . . C . . N . . . . . yes . . . . . . . . . . . . . . 71 . 36774 A1MA9 C . C . . C . . N . . . . . no . . . . . . . . . . . . . . 72 . 36774 A1MA9 F2' . F2' . . F . . N . . . . . no . . . . . . . . . . . . . . 73 . 36774 A1MA9 F11 . F11 . . F . . N . . . . . no . . . . . . . . . . . . . . 74 . 36774 A1MA9 F12 . F12 . . F . . N . . . . . no . . . . . . . . . . . . . . 75 . 36774 A1MA9 F13 . F13 . . F . . N . . . . . no . . . . . . . . . . . . . . 76 . 36774 A1MA9 HOP2 . HOP2 . . H . . N . . . . . no . . . . . . . . . . . . . . 77 . 36774 A1MA9 H2' . H2' . . H . . N . . . . . no . . . . . . . . . . . . . . 78 . 36774 A1MA9 H5' . H5' . . H . . N . . . . . no . . . . . . . . . . . . . . 79 . 36774 A1MA9 H5'' . H5'' . . H . . N . . . . . no . . . . . . . . . . . . . . 80 . 36774 A1MA9 H4' . H4' . . H . . N . . . . . no . . . . . . . . . . . . . . 81 . 36774 A1MA9 H1' . H1' . . H . . N . . . . . no . . . . . . . . . . . . . . 82 . 36774 A1MA9 H3' . H3' . . H . . N . . . . . no . . . . . . . . . . . . . . 83 . 36774 A1MA9 H3 . H3 . . H . . N . . . . . no . . . . . . . . . . . . . . 84 . 36774 A1MA9 H21 . H21 . . H . . N . . . . . no . . . . . . . . . . . . . . 85 . 36774 A1MA9 H22 . H22 . . H . . N . . . . . no . . . . . . . . . . . . . . 86 . 36774 A1MA9 H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 87 . 36774 A1MA9 OP3 . OP3 . . O . . N . . . . . no . . . . . . . . . . . . . . 88 . 36774 A1MA9 HOP3 . HOP3 . . H . . N . . . . . no . . . . . . . . . . . . . . 89 . 36774 A1MA9 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 OP2 P no N 52 . 36774 A1MA9 2 . DOUB OP1 P no N 53 . 36774 A1MA9 3 . SING P O5' no N 54 . 36774 A1MA9 4 . SING O5' C5' no N 55 . 36774 A1MA9 5 . SING C5' C4' no N 56 . 36774 A1MA9 6 . SING C4' O4' no N 57 . 36774 A1MA9 7 . SING C4' C3' no N 58 . 36774 A1MA9 8 . SING O4' C1' no N 59 . 36774 A1MA9 9 . SING C3' O3' no N 60 . 36774 A1MA9 10 . SING C3' C2' no N 61 . 36774 A1MA9 11 . SING F11 C no N 62 . 36774 A1MA9 12 . SING C1' N9 no N 63 . 36774 A1MA9 13 . SING C1' C2' no N 64 . 36774 A1MA9 14 . SING N2 C2 no N 65 . 36774 A1MA9 15 . DOUB N3 C2 no N 66 . 36774 A1MA9 16 . SING N3 C4 no N 67 . 36774 A1MA9 17 . SING C2 N1 no N 68 . 36774 A1MA9 18 . SING N9 C4 yes N 69 . 36774 A1MA9 19 . SING N9 C8 yes N 70 . 36774 A1MA9 20 . DOUB C4 C5 yes N 71 . 36774 A1MA9 21 . SING N1 C6 no N 72 . 36774 A1MA9 22 . SING C2' F2' no N 73 . 36774 A1MA9 23 . SING C5 C6 no N 74 . 36774 A1MA9 24 . SING C5 N7 yes N 75 . 36774 A1MA9 25 . SING C8 C no N 76 . 36774 A1MA9 26 . DOUB C8 N7 yes N 77 . 36774 A1MA9 27 . DOUB C6 O6 no N 78 . 36774 A1MA9 28 . SING C F12 no N 79 . 36774 A1MA9 29 . SING C F13 no N 80 . 36774 A1MA9 30 . SING OP2 HOP2 no N 81 . 36774 A1MA9 31 . SING C2' H2' no N 82 . 36774 A1MA9 32 . SING C5' H5' no N 83 . 36774 A1MA9 33 . SING C5' H5'' no N 84 . 36774 A1MA9 34 . SING C4' H4' no N 85 . 36774 A1MA9 35 . SING C1' H1' no N 86 . 36774 A1MA9 36 . SING C3' H3' no N 87 . 36774 A1MA9 37 . SING O3' H3 no N 88 . 36774 A1MA9 38 . SING N2 H21 no N 89 . 36774 A1MA9 39 . SING N2 H22 no N 90 . 36774 A1MA9 40 . SING N1 H1 no N 91 . 36774 A1MA9 41 . SING P OP3 no N 92 . 36774 A1MA9 42 . SING OP3 HOP3 no N 93 . 36774 A1MA9 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36774 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "6.0 mM DNA (5'-D(*CP*GP*CP*(FG)P*CP*G)-3'), 90% H2O/10% D2O" _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*CP*GP*CP*(FG)P*CP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . DNA 6.0 . . mM . . . . 36774 1 2 NaCl 'natural abundance' . . . . . salt 2000 . . mM . . . . 36774 1 3 Na-PO4 'natural abundance' . . . . . buffer 1 . . mM . . . . 36774 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36774 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36774 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36774 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "6.0 mM DNA (5'-D(*CP*GP*CP*(FG)P*CP*G)-3'), 100% D2O" _Sample.Aggregate_sample_number . _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 "DNA (5'-D(*CP*GP*CP*(FG)P*CP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . DNA 6.0 . . mM . . . . 36774 2 2 NaCl 'natural abundance' . . . . . salt 2000 . . mM . . . . 36774 2 3 Na-PO4 'natural abundance' . . . . . buffer 1 . . mM . . . . 36774 2 4 D2O [U-2H] . . . . . solvent 100 . . % . . . . 36774 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 36774 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "6.0 mM DNA (5'-D(*CP*GP*CP*(FG)P*CP*G)-3'), 90% H2O/10% D2O" _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*CP*GP*CP*(FG)P*CP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . DNA 6.0 . . mM . . . . 36774 3 2 NaCl 'natural abundance' . . . . . salt 2000 . . mM . . . . 36774 3 3 Na-PO4 'natural abundance' . . . . . buffer 1 . . mM . . . . 36774 3 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36774 3 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36774 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 36774 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "6.0 mM DNA (5'-D(*CP*GP*CP*(FG)P*CP*G)-3'), 90% H2O/10% D2O" _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*CP*GP*CP*(FG)P*CP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . DNA 6.0 . . mM . . . . 36774 4 2 NaCl 'natural abundance' . . . . . salt 2000 . . mM . . . . 36774 4 3 Na-PO4 'natural abundance' . . . . . buffer 1 . . mM . . . . 36774 4 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36774 4 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36774 4 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 36774 _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' 2.0 . M 36774 1 pH 7.0 . pH 36774 1 pressure 1 . atm 36774 1 temperature 298 . K 36774 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36774 _Software.ID 1 _Software.Type . _Software.Name 'MestreLab (Mnova / MestReNova / MestReC)' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Carballas . . 36774 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36774 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36774 _Software.ID 2 _Software.Type . _Software.Name 'MestreLab (Mnova / MestReNova / MestReC)' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Carballas . . 36774 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' . 36774 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36774 _Software.ID 3 _Software.Type . _Software.Name 'Discovery Studio' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Martinez . . 36774 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36774 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36774 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36774 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36774 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36774 _Software.ID 5 _Software.Type . _Software.Name 'Discovery Studio' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Martinez . . 36774 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36774 5 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 36774 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 36774 _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' . 500 . . . 36774 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 36774 _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 . . . . . . . . . . . . . . . . . 36774 1 2 1D . . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36774 1 3 1D . . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36774 1 4 1D . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36774 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 36774 _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 F 19 DSS fluorine . . . . ppm -75.66 internal direct 1.0 . . . . . 36774 1 H 1 DSS protons . . . . ppm 4.78 internal direct 1.0 . . . . . 36774 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_D_1300061867_cs_P1.str.V1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode D_1300061867_cs_P1.str.V1 _Assigned_chem_shift_list.Entry_ID 36774 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36774 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 . . 36774 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC H1' H 1 5.72 0.08 . 1 . . . . A 1 DC H1' . 36774 1 2 . 1 . 1 1 1 DC H2' H 1 1.84 0.04 . 1 . . . . A 1 DC H2' . 36774 1 3 . 1 . 1 1 1 DC H2'' H 1 2.65 0.08 . 1 . . . . A 1 DC H2'' . 36774 1 4 . 1 . 1 1 1 DC H3' H 1 4.20 0.01 . 1 . . . . A 1 DC H3' . 36774 1 5 . 1 . 1 1 1 DC H4' H 1 3.75 0.06 . 1 . . . . A 1 DC H4' . 36774 1 6 . 1 . 1 1 1 DC H41 H 1 8.35 0.014 . 1 . . . . A 1 DC H41 . 36774 1 7 . 1 . 1 1 1 DC H42 H 1 6.58 0.058 . 1 . . . . A 1 DC H42 . 36774 1 8 . 1 . 1 1 1 DC H5' H 1 2.61 0.05 . 1 . . . . A 1 DC H5' . 36774 1 9 . 1 . 1 1 1 DC H5'' H 1 3.28 0.07 . 1 . . . . A 1 DC H5'' . 36774 1 10 . 1 . 1 1 1 DC H6 H 1 7.47 0.05 . 1 . . . . A 1 DC H6 . 36774 1 11 . 1 . 1 3 3 DC H1' H 1 5.82 0.017 . 4 1 . . . A 3 DC H1' . 36774 1 12 . 1 . 1 3 3 DC H2' H 1 1.85 0.018 . 2 . . . . A 3 DC H2' . 36774 1 13 . 1 . 1 3 3 DC H2'' H 1 2.68 0.043 . 2 . . . . A 3 DC H2'' . 36774 1 14 . 1 . 1 3 3 DC H3' H 1 4.80 0.075 . 4 1 . . . A 3 DC H3' . 36774 1 15 . 1 . 1 3 3 DC H4' H 1 4.30 0.043 . 1 . . . . A 3 DC H4' . 36774 1 16 . 1 . 1 3 3 DC H41 H 1 8.29 0.014 . 2 . . . . A 3 DC H41 . 36774 1 17 . 1 . 1 3 3 DC H42 H 1 6.58 0.058 . 2 . . . . A 3 DC H42 . 36774 1 18 . 1 . 1 3 3 DC H5' H 1 2.88 0.027 . 2 . . . . A 3 DC H5' . 36774 1 19 . 1 . 1 3 3 DC H5'' H 1 3.73 0.036 . 2 . . . . A 3 DC H5'' . 36774 1 20 . 1 . 1 3 3 DC H6 H 1 7.44 0.074 . 1 . . . . A 3 DC H6 . 36774 1 21 . 1 . 1 4 4 A1MA9 H1' H 1 6.37 0.085 . 4 2 . . . A 4 A1MA9 H1' . 36774 1 22 . 1 . 1 4 4 A1MA9 H2' H 1 5.47 0.058 . 4 2 . . . A 4 A1MA9 H2' . 36774 1 23 . 1 . 1 4 4 A1MA9 H3' H 1 5.23 0.018 . 4 2 . . . A 4 A1MA9 H3' . 36774 1 24 . 1 . 1 4 4 A1MA9 H4' H 1 4.35 0.052 . 4 2 . . . A 4 A1MA9 H4' . 36774 1 25 . 1 . 1 4 4 A1MA9 H5'' H 1 4.33 0.037 . 4 2 . . . A 4 A1MA9 H5'' . 36774 1 26 . 1 . 1 5 5 DC H1' H 1 5.63 0.059 . 1 . . . . A 5 DC H1' . 36774 1 27 . 1 . 1 5 5 DC H2' H 1 1.74 0.031 . 2 . . . . A 5 DC H2' . 36774 1 28 . 1 . 1 5 5 DC H2'' H 1 2.66 0.094 . 2 . . . . A 5 DC H2'' . 36774 1 29 . 1 . 1 5 5 DC H3' H 1 4.72 0.075 . 1 . . . . A 5 DC H3' . 36774 1 30 . 1 . 1 5 5 DC H4' H 1 4.34 0.024 . 1 . . . . A 5 DC H4' . 36774 1 31 . 1 . 1 5 5 DC H41 H 1 8.40 0.042 . 2 . . . . A 5 DC H41 . 36774 1 32 . 1 . 1 5 5 DC H42 H 1 6.61 0.052 . 2 . . . . A 5 DC H42 . 36774 1 33 . 1 . 1 5 5 DC H5' H 1 2.81 0.048 . 2 . . . . A 5 DC H5' . 36774 1 34 . 1 . 1 5 5 DC H5'' H 1 3.84 0.065 . 2 . . . . A 5 DC H5'' . 36774 1 35 . 1 . 1 5 5 DC H6 H 1 7.99 0.047 . 1 . . . . A 5 DC H6 . 36774 1 36 . 1 . 1 6 6 DG H1 H 1 12.34 0.093 . 6 . . . . A 6 DG H1 . 36774 1 37 . 1 . 1 6 6 DG H1' H 1 6.43 0.055 . 6 . . . . A 6 DG H1' . 36774 1 38 . 1 . 1 6 6 DG H2' H 1 3.28 0.081 . 6 . . . . A 6 DG H2' . 36774 1 39 . 1 . 1 6 6 DG H3' H 1 5.16 0.076 . 6 . . . . A 6 DG H3' . 36774 1 40 . 1 . 1 6 6 DG H4' H 1 4.28 0.051 . 6 . . . . A 6 DG H4' . 36774 1 41 . 1 . 1 6 6 DG H5' H 1 4.31 0.027 . 6 . . . . A 6 DG H5' . 36774 1 42 . 1 . 1 6 6 DG H5'' H 1 4.24 0.093 . 6 . . . . A 6 DG H5'' . 36774 1 43 . 3 . 2 1 1 A1MA8 H1 H 1 13.16 0.09 . 1 . . . . A 101 A1MA8 H1 . 36774 1 44 . 3 . 2 1 1 A1MA8 H1' H 1 6.31 0.012 . 1 . . . . A 101 A1MA8 H1' . 36774 1 45 . 3 . 2 1 1 A1MA8 H2' H 1 2.64 0.03 . 2 . . . . A 101 A1MA8 H2' . 36774 1 46 . 3 . 2 1 1 A1MA8 H2'' H 1 2.63 0.03 . 2 . . . . A 101 A1MA8 H2'' . 36774 1 47 . 3 . 2 1 1 A1MA8 H3' H 1 5.07 0.01 . 1 . . . . A 101 A1MA8 H3' . 36774 1 48 . 3 . 2 1 1 A1MA8 H4' H 1 3.94 0.025 . 1 . . . . A 101 A1MA8 H4' . 36774 1 49 . 3 . 2 1 1 A1MA8 H5' H 1 4.30 0.039 . 2 . . . . A 101 A1MA8 H5' . 36774 1 50 . 3 . 2 1 1 A1MA8 H5'' H 1 4.13 0.024 . 2 . . . . A 101 A1MA8 H5'' . 36774 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 11 36774 1 1 14 36774 1 2 21 36774 1 2 22 36774 1 2 23 36774 1 2 24 36774 1 2 25 36774 1 stop_ save_