data_36326 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36326 _Entry.Title ; NMR solution structure of a DNA minidumbbell containing an abasic bulge between two CCTG repeats ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-15 _Entry.Accession_date 2020-07-09 _Entry.Last_release_date 2020-07-09 _Entry.Original_release_date 2020-07-09 _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 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36326 stop_ 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 L. Wan L. . . . 36326 2 S. Lam S. L. . . 36326 3 P. Guo P. . . . 36326 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CC mispair' . 36326 DNA . 36326 Minidumbbell . 36326 'abasic site' . 36326 bulge . 36326 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36326 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 92 36326 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 . . 2021-05-11 . original BMRB . 36326 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36325 'NMR solution structure of a DNA minidumbbell containing an abasic bulge between two CTTG repeats' 36326 PDB 6M6K . 36326 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36326 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32870195 _Citation.DOI 10.1039/D0CC03774E _Citation.Full_citation . _Citation.Title ; Rational Design of a Reversible Mg2+/EDTA-controlled Molecular Switch Based on a DNA Minidumbbell ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chem.Commun.(Camb.) _Citation.Journal_name_full . _Citation.Journal_volume 56 _Citation.Journal_issue 70 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1364-548X _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 10127 _Citation.Page_last 10130 _Citation.Year 2020 _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 L. Wan L. . . . 36326 1 2 S. Lam S. L. . . 36326 1 3 H. Lee H. K. . . 36326 1 4 P. Guo P. . . . 36326 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36326 _Assembly.ID 1 _Assembly.Name "DNA (5'-CCTGXCCTG)" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36326 1 2 entity_2 2 $entity_NA B A no . . . . . . 36326 1 3 entity_2 2 $entity_NA C A no . . . . . . 36326 1 4 entity_2 2 $entity_NA D A no . . . . . . 36326 1 5 entity_2 2 $entity_NA E A no . . . . . . 36326 1 6 entity_2 2 $entity_NA F A no . . . . . . 36326 1 7 entity_2 2 $entity_NA G A no . . . . . . 36326 1 8 entity_2 2 $entity_NA H A no . . . . . . 36326 1 9 entity_2 2 $entity_NA I A no . . . . . . 36326 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 'metal coordination' single . 1 entity_1 1 DC 2 2 O2 . 6 entity_NA 2 NA 1 1 NA . . . 2 DC . . . . 105 NA . 36326 1 2 'metal coordination' single . 1 entity_1 1 DC 2 2 OP1 . 8 entity_NA 2 NA 1 1 NA . . . 2 DC . . . . 107 NA . 36326 1 3 'metal coordination' single . 1 entity_1 1 DC 2 2 OP2 . 8 entity_NA 2 NA 1 1 NA . . . 2 DC . . . . 107 NA . 36326 1 4 'metal coordination' single . 1 entity_1 1 DT 3 3 OP1 . 2 entity_NA 2 NA 1 1 NA . . . 3 DT . . . . 101 NA . 36326 1 5 'metal coordination' single . 1 entity_1 1 DG 4 4 OP1 . 2 entity_NA 2 NA 1 1 NA . . . 4 DG . . . . 101 NA . 36326 1 6 'metal coordination' single . 1 entity_1 1 DG 4 4 OP2 . 5 entity_NA 2 NA 1 1 NA . . . 4 DG . . . . 104 NA . 36326 1 7 'metal coordination' single . 1 entity_1 1 3DR 5 5 OP1 . 3 entity_NA 2 NA 1 1 NA . . . 5 3DR . . . . 102 NA . 36326 1 8 'metal coordination' single . 1 entity_1 1 3DR 5 5 OP2 . 5 entity_NA 2 NA 1 1 NA . . . 5 3DR . . . . 104 NA . 36326 1 9 'metal coordination' single . 1 entity_1 1 DC 6 6 OP1 . 3 entity_NA 2 NA 1 1 NA . . . 6 DC . . . . 102 NA . 36326 1 10 'metal coordination' single . 1 entity_1 1 DC 6 6 O2 . 6 entity_NA 2 NA 1 1 NA . . . 6 DC . . . . 105 NA . 36326 1 11 'metal coordination' single . 1 entity_1 1 DC 6 6 OP2 . 9 entity_NA 2 NA 1 1 NA . . . 6 DC . . . . 108 NA . 36326 1 12 'metal coordination' single . 1 entity_1 1 DC 7 7 O2 . 6 entity_NA 2 NA 1 1 NA . . . 7 DC . . . . 105 NA . 36326 1 13 'metal coordination' single . 1 entity_1 1 DC 7 7 OP1 . 7 entity_NA 2 NA 1 1 NA . . . 7 DC . . . . 106 NA . 36326 1 14 'metal coordination' single . 1 entity_1 1 DC 7 7 O4' . 7 entity_NA 2 NA 1 1 NA . . . 7 DC . . . . 106 NA . 36326 1 15 'metal coordination' single . 1 entity_1 1 DC 7 7 OP2 . 9 entity_NA 2 NA 1 1 NA . . . 7 DC . . . . 108 NA . 36326 1 16 'metal coordination' single . 1 entity_1 1 DT 8 8 OP1 . 4 entity_NA 2 NA 1 1 NA . . . 8 DT . . . . 103 NA . 36326 1 17 'metal coordination' single . 1 entity_1 1 DG 9 9 OP1 . 4 entity_NA 2 NA 1 1 NA . . . 9 DG . . . . 103 NA . 36326 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36326 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CCTGXCCTG ; _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 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2558.663 _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 . 36326 1 2 2 DC . 36326 1 3 3 DT . 36326 1 4 4 DG . 36326 1 5 5 3DR . 36326 1 6 6 DC . 36326 1 7 7 DC . 36326 1 8 8 DT . 36326 1 9 9 DG . 36326 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 36326 1 . DC 2 2 36326 1 . DT 3 3 36326 1 . DG 4 4 36326 1 . 3DR 5 5 36326 1 . DC 6 6 36326 1 . DC 7 7 36326 1 . DT 8 8 36326 1 . DG 9 9 36326 1 stop_ save_ save_entity_NA _Entity.Sf_category entity _Entity.Sf_framecode entity_NA _Entity.Entry_ID 36326 _Entity.ID 2 _Entity.BMRB_code NA _Entity.Name 'SODIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _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 NA _Entity.Nonpolymer_comp_label $chem_comp_NA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 22.990 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SODIUM ION' BMRB 36326 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'SODIUM ION' BMRB 36326 2 NA 'Three letter code' 36326 2 stop_ 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 NA $chem_comp_NA 36326 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 36326 _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 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 36326 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 36326 _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' . . . . . . . . . . . . . . . . 36326 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_3DR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3DR _Chem_comp.Entry_ID 36326 _Chem_comp.ID 3DR _Chem_comp.Provenance PDB _Chem_comp.Name 1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 3DR _Chem_comp.PDB_code 3DR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code 3DR _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11O6P/c6-4-1-2-10-5(4)3-11-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/m0/s1 _Chem_comp.Mon_nstd_flag . _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 'ABASIC DIDEOXYRIBOSE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 O6 P' _Chem_comp.Formula_weight 198.111 _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 1QUM _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 BVOBPNSQIRMLCA-CRCLSJGQSA-N InChIKey InChI 1.03 36326 3DR C1COC(C1O)COP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 36326 3DR C1CO[C@@H]([C@H]1O)COP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36326 3DR InChI=1S/C5H11O6P/c6-4-1-2-10-5(4)3-11-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/m0/s1 InChI InChI 1.03 36326 3DR O=P(OCC1OCCC1O)(O)O SMILES ACDLabs 10.04 36326 3DR O[C@H]1CCO[C@@H]1CO[P](O)(O)=O SMILES_CANONICAL CACTVS 3.341 36326 3DR O[CH]1CCO[CH]1CO[P](O)(O)=O SMILES CACTVS 3.341 36326 3DR 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 1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol 'SYSTEMATIC NAME' ACDLabs 10.04 36326 3DR '[(2R,3S)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36326 3DR 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 O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 112.167 . 6.416 . 10.589 . -0.442 0.550 -0.918 1 . 36326 3DR P P P P . P . . N 0 . . . 1 no no . . . . 112.629 . 4.952 . 10.119 . -0.015 -0.051 -2.349 2 . 36326 3DR OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 114.115 . 4.865 . 10.298 . -0.290 -1.505 -2.375 3 . 36326 3DR OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 111.840 . 3.992 . 10.990 . -0.861 0.675 -3.510 4 . 36326 3DR OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 112.197 . 4.879 . 8.655 . 1.556 0.202 -2.590 5 . 36326 3DR C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 111.338 . 8.596 . 14.187 . -0.260 -0.503 3.709 6 . 36326 3DR C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 112.570 . 6.867 . 11.902 . 0.338 -0.131 0.065 7 . 36326 3DR C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 112.284 . 8.336 . 12.033 . -0.020 0.396 1.456 8 . 36326 3DR O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 110.865 . 8.573 . 11.860 . -1.415 0.144 1.745 9 . 36326 3DR C1' C1' C1' C1* . C . . N 0 . . . 1 no no . . . . 110.237 . 8.649 . 13.126 . -1.525 0.209 3.184 10 . 36326 3DR C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 112.551 . 8.990 . 13.382 . 0.751 -0.377 2.548 11 . 36326 3DR O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 112.665 . 10.395 . 13.264 . 1.902 0.360 2.965 12 . 36326 3DR HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 112.113 . 3.125 . 10.711 . -0.575 0.287 -4.349 13 . 36326 3DR HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 112.470 . 4.012 . 8.376 . 1.691 1.159 -2.566 14 . 36326 3DR H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . 111.151 . 9.211 . 15.097 . -0.471 -1.552 3.918 15 . 36326 3DR H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . 111.424 . 7.628 . 14.734 . 0.117 -0.004 4.601 16 . 36326 3DR H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 112.097 . 6.270 . 12.716 . 1.397 0.042 -0.126 17 . 36326 3DR H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 113.635 . 6.622 . 12.124 . 0.130 -1.200 0.017 18 . 36326 3DR H4'1 H4'1 H4'1 1H4* . H . . N 0 . . . 0 no no . . . . 112.973 . 8.768 . 11.270 . 0.194 1.462 1.524 19 . 36326 3DR H1'1 H1'1 H1'1 1H1* . H . . N 0 . . . 0 no no . . . . 109.454 . 7.868 . 13.271 . -2.422 -0.312 3.519 20 . 36326 3DR H1'2 H1'2 H1'2 2H1* . H . . N 0 . . . 0 no no . . . . 109.574 . 9.539 . 13.230 . -1.542 1.246 3.517 21 . 36326 3DR H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 113.511 . 8.666 . 13.847 . 1.041 -1.363 2.185 22 . 36326 3DR HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 no yes . . . . 113.429 . 10.643 . 12.756 . 2.325 -0.154 3.665 23 . 36326 3DR 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 O5' P no N 1 . 36326 3DR 2 . SING O5' C5' no N 2 . 36326 3DR 3 . DOUB P OP1 no N 3 . 36326 3DR 4 . SING P OP2 no N 4 . 36326 3DR 5 . SING P OP3 no N 5 . 36326 3DR 6 . SING OP2 HOP2 no N 6 . 36326 3DR 7 . SING OP3 HOP3 no N 7 . 36326 3DR 8 . SING C2' C1' no N 8 . 36326 3DR 9 . SING C2' C3' no N 9 . 36326 3DR 10 . SING C2' H2' no N 10 . 36326 3DR 11 . SING C2' H2'' no N 11 . 36326 3DR 12 . SING C5' C4' no N 12 . 36326 3DR 13 . SING C5' H5' no N 13 . 36326 3DR 14 . SING C5' H5'' no N 14 . 36326 3DR 15 . SING C4' O4' no N 15 . 36326 3DR 16 . SING C4' C3' no N 16 . 36326 3DR 17 . SING C4' H4'1 no N 17 . 36326 3DR 18 . SING O4' C1' no N 18 . 36326 3DR 19 . SING C1' H1'1 no N 19 . 36326 3DR 20 . SING C1' H1'2 no N 20 . 36326 3DR 21 . SING C3' O3' no N 21 . 36326 3DR 22 . SING C3' H3' no N 22 . 36326 3DR 23 . SING O3' HO3' no N 23 . 36326 3DR stop_ save_ save_chem_comp_NA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NA _Chem_comp.Entry_ID 36326 _Chem_comp.ID NA _Chem_comp.Provenance PDB _Chem_comp.Name 'SODIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NA _Chem_comp.PDB_code NA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NA _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/Na/q+1 _Chem_comp.Mon_nstd_flag . _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Na _Chem_comp.Formula_weight 22.990 _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 FKNQFGJONOIPTF-UHFFFAOYSA-N InChIKey InChI 1.03 36326 NA InChI=1S/Na/q+1 InChI InChI 1.03 36326 NA [Na+] SMILES ACDLabs 10.04 36326 NA [Na+] SMILES CACTVS 3.341 36326 NA [Na+] SMILES 'OpenEye OEToolkits' 1.5.0 36326 NA [Na+] SMILES_CANONICAL CACTVS 3.341 36326 NA [Na+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36326 NA 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 sodium 'SYSTEMATIC NAME' ACDLabs 10.04 36326 NA 'sodium(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36326 NA 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 NA NA NA NA . NA . . N 1 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 36326 NA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36326 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM NA DNA, 0.02 mM NA DSS, 10 mM NA NaPi, 99.96% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.96% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' 1 $assembly 1 $entity_1 . DNA 0.2 . . mM 0.1 . . . 36326 1 2 DSS 'natural abundance' . . . . . . 0.02 . . mM 0.001 . . . 36326 1 3 NaPi 'natural abundance' . . . . . buffer 10 . . mM 0.1 . . . 36326 1 4 D2O [U-2H] . . . . . solvent 99.96 . . % . . . . 36326 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 36326 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 0.1 mM 36326 1 pH 7.0 0.1 pH 36326 1 pressure 1 0.01 atm 36326 1 temperature 273 0.2 K 36326 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36326 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 36326 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36326 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36326 _Software.ID 2 _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 . . 36326 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36326 2 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 36326 _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 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 36326 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36326 _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' . 700 . . . 36326 1 2 NMR_spectrometer_2 Bruker AVANCE . 500 . . . 36326 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 36326 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36326 1 2 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36326 1 3 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36326 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 36326 _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 0.000 internal direct 1.0 . . . . . 36326 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 36326 _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 NOESY' 1 $sample_1 isotropic 36326 1 2 '2D DQF-COSY' 1 $sample_1 isotropic 36326 1 3 '2D TOCSY' 1 $sample_1 isotropic 36326 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 6.07 0.02 . 1 . . . . A 1 DC H1' . 36326 1 2 . 1 . 1 1 1 DC H2' H 1 1.93 0.02 . 1 . . . . A 1 DC H2' . 36326 1 3 . 1 . 1 1 1 DC H2'' H 1 2.40 0.02 . 1 . . . . A 1 DC H2'' . 36326 1 4 . 1 . 1 1 1 DC H3' H 1 4.76 0.02 . 1 . . . . A 1 DC H3' . 36326 1 5 . 1 . 1 1 1 DC H4' H 1 4.32 0.02 . 1 . . . . A 1 DC H4' . 36326 1 6 . 1 . 1 1 1 DC H5 H 1 5.53 0.02 . 1 . . . . A 1 DC H5 . 36326 1 7 . 1 . 1 1 1 DC H5' H 1 3.88 0.02 . 1 . . . . A 1 DC H5' . 36326 1 8 . 1 . 1 1 1 DC H5'' H 1 3.88 0.02 . 1 . . . . A 1 DC H5'' . 36326 1 9 . 1 . 1 1 1 DC H6 H 1 7.58 0.02 . 1 . . . . A 1 DC H6 . 36326 1 10 . 1 . 1 1 1 DC H41 H 1 8.45 0.02 . 1 . . . . A 1 DC H41 . 36326 1 11 . 1 . 1 1 1 DC H42 H 1 6.83 0.02 . 1 . . . . A 1 DC H42 . 36326 1 12 . 1 . 1 2 2 DC H1' H 1 6.50 0.02 . 1 . . . . A 2 DC H1' . 36326 1 13 . 1 . 1 2 2 DC H2' H 1 2.11 0.02 . 1 . . . . A 2 DC H2' . 36326 1 14 . 1 . 1 2 2 DC H2'' H 1 2.53 0.02 . 1 . . . . A 2 DC H2'' . 36326 1 15 . 1 . 1 2 2 DC H3' H 1 4.85 0.02 . 1 . . . . A 2 DC H3' . 36326 1 16 . 1 . 1 2 2 DC H4' H 1 4.46 0.02 . 1 . . . . A 2 DC H4' . 36326 1 17 . 1 . 1 2 2 DC H5 H 1 6.23 0.02 . 1 . . . . A 2 DC H5 . 36326 1 18 . 1 . 1 2 2 DC H5' H 1 4.26 0.02 . 1 . . . . A 2 DC H5' . 36326 1 19 . 1 . 1 2 2 DC H5'' H 1 4.11 0.02 . 1 . . . . A 2 DC H5'' . 36326 1 20 . 1 . 1 2 2 DC H6 H 1 8.19 0.02 . 1 . . . . A 2 DC H6 . 36326 1 21 . 1 . 1 3 3 DT H1' H 1 5.63 0.02 . 1 . . . . A 3 DT H1' . 36326 1 22 . 1 . 1 3 3 DT H2' H 1 1.86 0.02 . 1 . . . . A 3 DT H2' . 36326 1 23 . 1 . 1 3 3 DT H2'' H 1 2.14 0.02 . 1 . . . . A 3 DT H2'' . 36326 1 24 . 1 . 1 3 3 DT H3' H 1 4.69 0.02 . 1 . . . . A 3 DT H3' . 36326 1 25 . 1 . 1 3 3 DT H4' H 1 3.80 0.02 . 1 . . . . A 3 DT H4' . 36326 1 26 . 1 . 1 3 3 DT H5' H 1 3.95 0.02 . 1 . . . . A 3 DT H5' . 36326 1 27 . 1 . 1 3 3 DT H5'' H 1 4.09 0.02 . 1 . . . . A 3 DT H5'' . 36326 1 28 . 1 . 1 3 3 DT H6 H 1 7.71 0.02 . 1 . . . . A 3 DT H6 . 36326 1 29 . 1 . 1 3 3 DT H71 H 1 1.40 0.02 . 1 . . . . A 3 DT H71 . 36326 1 30 . 1 . 1 3 3 DT H72 H 1 1.40 0.02 . 1 . . . . A 3 DT H72 . 36326 1 31 . 1 . 1 3 3 DT H73 H 1 1.40 0.02 . 1 . . . . A 3 DT H73 . 36326 1 32 . 1 . 1 4 4 DG H1 H 1 13.24 0.02 . 1 . . . . A 4 DG H1 . 36326 1 33 . 1 . 1 4 4 DG H1' H 1 6.02 0.02 . 1 . . . . A 4 DG H1' . 36326 1 34 . 1 . 1 4 4 DG H2' H 1 2.86 0.02 . 1 . . . . A 4 DG H2' . 36326 1 35 . 1 . 1 4 4 DG H2'' H 1 2.86 0.02 . 1 . . . . A 4 DG H2'' . 36326 1 36 . 1 . 1 4 4 DG H3' H 1 5.02 0.02 . 1 . . . . A 4 DG H3' . 36326 1 37 . 1 . 1 4 4 DG H4' H 1 4.3 0.02 . 1 . . . . A 4 DG H4' . 36326 1 38 . 1 . 1 4 4 DG H5' H 1 4.06 0.02 . 1 . . . . A 4 DG H5' . 36326 1 39 . 1 . 1 4 4 DG H5'' H 1 3.61 0.02 . 1 . . . . A 4 DG H5'' . 36326 1 40 . 1 . 1 4 4 DG H8 H 1 7.82 0.02 . 1 . . . . A 4 DG H8 . 36326 1 41 . 1 . 1 4 4 DG H21 H 1 8.93 0.02 . 1 . . . . A 4 DG H21 . 36326 1 42 . 1 . 1 4 4 DG H22 H 1 5.82 0.02 . 1 . . . . A 4 DG H22 . 36326 1 43 . 1 . 1 5 5 3DR H1'1 H 1 4.14 0.02 . 1 . . . . A 5 3DR H1'1 . 36326 1 44 . 1 . 1 5 5 3DR H1'2 H 1 4.07 0.02 . 1 . . . . A 5 3DR H1'2 . 36326 1 45 . 1 . 1 5 5 3DR H2' H 1 2.29 0.02 . 1 . . . . A 5 3DR H2' . 36326 1 46 . 1 . 1 5 5 3DR H2'' H 1 2.19 0.02 . 1 . . . . A 5 3DR H2'' . 36326 1 47 . 1 . 1 5 5 3DR H3' H 1 4.67 0.02 . 1 . . . . A 5 3DR H3' . 36326 1 48 . 1 . 1 5 5 3DR H4'1 H 1 4.19 0.02 . 1 . . . . A 5 3DR H4'1 . 36326 1 49 . 1 . 1 5 5 3DR H5' H 1 4.06 0.02 . 1 . . . . A 5 3DR H5' . 36326 1 50 . 1 . 1 5 5 3DR H5'' H 1 3.92 0.02 . 1 . . . . A 5 3DR H5'' . 36326 1 51 . 1 . 1 6 6 DC H1' H 1 6.13 0.02 . 1 . . . . A 6 DC H1' . 36326 1 52 . 1 . 1 6 6 DC H2' H 1 1.94 0.02 . 1 . . . . A 6 DC H2' . 36326 1 53 . 1 . 1 6 6 DC H2'' H 1 2.32 0.02 . 1 . . . . A 6 DC H2'' . 36326 1 54 . 1 . 1 6 6 DC H3' H 1 4.88 0.02 . 1 . . . . A 6 DC H3' . 36326 1 55 . 1 . 1 6 6 DC H4' H 1 4.48 0.02 . 1 . . . . A 6 DC H4' . 36326 1 56 . 1 . 1 6 6 DC H5 H 1 5.57 0.02 . 1 . . . . A 6 DC H5 . 36326 1 57 . 1 . 1 6 6 DC H5' H 1 4.11 0.02 . 1 . . . . A 6 DC H5' . 36326 1 58 . 1 . 1 6 6 DC H5'' H 1 4.14 0.02 . 1 . . . . A 6 DC H5'' . 36326 1 59 . 1 . 1 6 6 DC H6 H 1 7.46 0.02 . 1 . . . . A 6 DC H6 . 36326 1 60 . 1 . 1 6 6 DC H41 H 1 8.37 0.02 . 1 . . . . A 6 DC H41 . 36326 1 61 . 1 . 1 6 6 DC H42 H 1 6.89 0.02 . 1 . . . . A 6 DC H42 . 36326 1 62 . 1 . 1 7 7 DC H1' H 1 6.51 0.02 . 1 . . . . A 7 DC H1' . 36326 1 63 . 1 . 1 7 7 DC H2' H 1 2.09 0.02 . 1 . . . . A 7 DC H2' . 36326 1 64 . 1 . 1 7 7 DC H2'' H 1 2.52 0.02 . 1 . . . . A 7 DC H2'' . 36326 1 65 . 1 . 1 7 7 DC H3' H 1 4.88 0.02 . 1 . . . . A 7 DC H3' . 36326 1 66 . 1 . 1 7 7 DC H4' H 1 4.48 0.02 . 1 . . . . A 7 DC H4' . 36326 1 67 . 1 . 1 7 7 DC H5 H 1 6.27 0.02 . 1 . . . . A 7 DC H5 . 36326 1 68 . 1 . 1 7 7 DC H5' H 1 4.30 0.02 . 1 . . . . A 7 DC H5' . 36326 1 69 . 1 . 1 7 7 DC H5'' H 1 4.12 0.02 . 1 . . . . A 7 DC H5'' . 36326 1 70 . 1 . 1 7 7 DC H6 H 1 8.25 0.02 . 1 . . . . A 7 DC H6 . 36326 1 71 . 1 . 1 8 8 DT H1' H 1 5.59 0.02 . 1 . . . . A 8 DT H1' . 36326 1 72 . 1 . 1 8 8 DT H2' H 1 1.87 0.02 . 1 . . . . A 8 DT H2' . 36326 1 73 . 1 . 1 8 8 DT H2'' H 1 2.13 0.02 . 1 . . . . A 8 DT H2'' . 36326 1 74 . 1 . 1 8 8 DT H3' H 1 4.69 0.02 . 1 . . . . A 8 DT H3' . 36326 1 75 . 1 . 1 8 8 DT H4' H 1 3.87 0.02 . 1 . . . . A 8 DT H4' . 36326 1 76 . 1 . 1 8 8 DT H5' H 1 3.94 0.02 . 1 . . . . A 8 DT H5' . 36326 1 77 . 1 . 1 8 8 DT H5'' H 1 4.09 0.02 . 1 . . . . A 8 DT H5'' . 36326 1 78 . 1 . 1 8 8 DT H6 H 1 7.67 0.02 . 1 . . . . A 8 DT H6 . 36326 1 79 . 1 . 1 8 8 DT H71 H 1 1.37 0.02 . 1 . . . . A 8 DT H71 . 36326 1 80 . 1 . 1 8 8 DT H72 H 1 1.37 0.02 . 1 . . . . A 8 DT H72 . 36326 1 81 . 1 . 1 8 8 DT H73 H 1 1.37 0.02 . 1 . . . . A 8 DT H73 . 36326 1 82 . 1 . 1 9 9 DG H1 H 1 13.25 0.02 . 1 . . . . A 9 DG H1 . 36326 1 83 . 1 . 1 9 9 DG H1' H 1 5.96 0.02 . 1 . . . . A 9 DG H1' . 36326 1 84 . 1 . 1 9 9 DG H2' H 1 2.86 0.02 . 1 . . . . A 9 DG H2' . 36326 1 85 . 1 . 1 9 9 DG H2'' H 1 2.63 0.02 . 1 . . . . A 9 DG H2'' . 36326 1 86 . 1 . 1 9 9 DG H3' H 1 4.67 0.02 . 1 . . . . A 9 DG H3' . 36326 1 87 . 1 . 1 9 9 DG H4' H 1 4.12 0.02 . 1 . . . . A 9 DG H4' . 36326 1 88 . 1 . 1 9 9 DG H5' H 1 3.99 0.02 . 1 . . . . A 9 DG H5' . 36326 1 89 . 1 . 1 9 9 DG H5'' H 1 3.57 0.02 . 1 . . . . A 9 DG H5'' . 36326 1 90 . 1 . 1 9 9 DG H8 H 1 7.80 0.02 . 1 . . . . A 9 DG H8 . 36326 1 91 . 1 . 1 9 9 DG H21 H 1 8.93 0.02 . 1 . . . . A 9 DG H21 . 36326 1 92 . 1 . 1 9 9 DG H22 H 1 5.95 0.02 . 1 . . . . A 9 DG H22 . 36326 1 stop_ save_