data_17535 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17535 _Entry.Title ; DNA / RNA Hybrid containing a central stereo specific Rp borano phosphate linkage ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-18 _Entry.Accession_date 2011-03-18 _Entry.Last_release_date 2011-05-12 _Entry.Original_release_date 2011-05-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.Entry_ID 1 Christopher Johnson . N. . 17535 2 Alexander Spring . M. . 17535 3 Barbara Shaw . R. . 17535 4 Markus Germann . W. . 17535 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17535 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 17535 'DNA / RNA hybrid' . 17535 'modified ODN' . 17535 'modified oligonucleotides' . 17535 NMR . 17535 'Nuclear Magnetic Resonance' . 17535 'nucleic acid conformation' . 17535 'nucleic acid heteroduplex' . 17535 RNA . 17535 'RNase H' . 17535 'RNase H1 activity' . 17535 'substrate specificity' . 17535 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17535 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '11B chemical shifts' 1 17535 '13C chemical shifts' 36 17535 '1H chemical shifts' 130 17535 '31P chemical shifts' 16 17535 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 . . 2011-05-12 2011-03-18 original author . 17535 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LAR 'BMRB Entry Tracking System' 17535 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17535 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21443203 _Citation.Full_citation . _Citation.Title 'Structural Basis of the RNase H1 Activity on Stereo Regular Borano Phosphonate DNA/RNA Hybrids.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 50 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 3903 _Citation.Page_last 3912 _Citation.Year 2011 _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.Entry_ID _Citation_author.Citation_ID 1 Christopher Johnson . N. . 17535 1 2 Alexander Spring . M. . 17535 1 3 Dimitri Sergueev . . . 17535 1 4 Barbara Shaw . R. . 17535 1 5 Markus Germann . W. . 17535 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17535 _Assembly.ID 1 _Assembly.Name 'DNA/RNA hybrid' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 DNA_chain_A 1 $DNA_chain_A A . yes native no no . . . 17535 1 2 RNA_chain_B 2 $RNA_chain_B B . yes native no no . . . 17535 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_chain_A _Entity.Sf_category entity _Entity.Sf_framecode DNA_chain_A _Entity.Entry_ID 17535 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*AP*TP*GP*GP*TP*BGR*CP*TP*C)-3')_ _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 ATGGTXCTC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _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 2417.623 _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 . DA . 17535 1 2 . DT . 17535 1 3 . DG . 17535 1 4 . DG . 17535 1 5 . DT . 17535 1 6 . BGR . 17535 1 7 . DC . 17535 1 8 . DT . 17535 1 9 . DC . 17535 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 . DA 1 1 17535 1 . DT 2 2 17535 1 . DG 3 3 17535 1 . DG 4 4 17535 1 . DT 5 5 17535 1 . BGR 6 6 17535 1 . DC 7 7 17535 1 . DT 8 8 17535 1 . DC 9 9 17535 1 stop_ save_ save_RNA_chain_B _Entity.Sf_category entity _Entity.Sf_framecode RNA_chain_B _Entity.Entry_ID 17535 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name RNA_(5'-R(*GP*AP*GP*CP*AP*CP*CP*AP*U)-3')_ _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GAGCACCAU _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _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 2854.802 _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 10 G . 17535 2 2 11 A . 17535 2 3 12 G . 17535 2 4 13 C . 17535 2 5 14 A . 17535 2 6 15 C . 17535 2 7 16 C . 17535 2 8 17 A . 17535 2 9 18 U . 17535 2 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 . G 1 1 17535 2 . A 2 2 17535 2 . G 3 3 17535 2 . C 4 4 17535 2 . A 5 5 17535 2 . C 6 6 17535 2 . C 7 7 17535 2 . A 8 8 17535 2 . U 9 9 17535 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 17535 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_chain_A . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17535 1 2 2 $RNA_chain_B . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17535 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 17535 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_chain_A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17535 1 2 2 $RNA_chain_B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17535 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BGR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BGR _Chem_comp.Entry_ID 17535 _Chem_comp.ID BGR _Chem_comp.Provenance . _Chem_comp.Name [[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code BGR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2011-04-13 _Chem_comp.Modified_date 2011-04-14 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BGR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 yes _Chem_comp.Formula 'C10 H16 B N5 O6 P' _Chem_comp.Formula_weight 344.049 _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 2LAR _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Apr 15 10:17:24 2011 ; _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 [BH3-]P(=O)(O)OCC1C(CC(O1)n2cnc3c2N=C(NC3=O)N)O SMILES 'OpenEye OEToolkits' 1.7.0 17535 BGR [BH3-]P(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2N=C(NC3=O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17535 BGR [BH3-][P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N SMILES_CANONICAL CACTVS 3.370 17535 BGR [BH3-][P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC(=Nc23)N SMILES CACTVS 3.370 17535 BGR InChI=1S/C10H16BN5O6P/c11-23(19,20)21-2-5-4(17)1-6(22-5)16-3-13-7-8(16)14-10(12)15-9(7)18/h3-6,17H,1-2H2,11H3,(H,19,20)(H3,12,14,15,18)/q-1/t4-,5+,6+/m0/s1 InChI InChI 1.02 17535 BGR OGYNVDIIXYYPGI-KVQBGUIXSA-N InChIKey InChI 1.02 17535 BGR 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 [[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17535 BGR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P . P . . P . . N 0 . . . . no no . . . . 16.597 . 25.348 . 35.959 . -5.101 -0.837 0.335 1 . 17535 BGR N1 . N1 . . N . . N 0 . . . . no no . . . . 18.486 . 22.093 . 26.620 . 5.580 -0.468 0.342 2 . 17535 BGR C2 . C2 . . C . . N 0 . . . . no no . . . . 17.678 . 23.170 . 26.496 . 4.966 0.586 0.950 3 . 17535 BGR N2 . N2 . . N . . N 0 . . . . no no . . . . 17.308 . 23.499 . 25.286 . 5.724 1.471 1.676 4 . 17535 BGR N3 . N3 . . N . . N 0 . . . . no no . . . . 17.184 . 23.860 . 27.519 . 3.669 0.780 0.862 5 . 17535 BGR C4 . C4 . . C . . N 0 . . . . yes no . . . . 17.546 . 23.323 . 28.728 . 2.891 -0.056 0.165 6 . 17535 BGR C5 . C5 . . C . . N 0 . . . . yes no . . . . 18.335 . 22.218 . 28.973 . 3.462 -1.158 -0.483 7 . 17535 BGR C6 . C6 . . C . . N 0 . . . . no no . . . . 18.889 . 21.550 . 27.824 . 4.859 -1.354 -0.380 8 . 17535 BGR O6 . O6 . . O . . N 0 . . . . no no . . . . 19.639 . 20.577 . 27.764 . 5.399 -2.300 -0.928 9 . 17535 BGR N7 . N7 . . N . . N 0 . . . . yes no . . . . 18.381 . 21.940 . 30.358 . 2.458 -1.825 -1.103 10 . 17535 BGR C8 . C8 . . C . . N 0 . . . . yes no . . . . 17.639 . 22.888 . 30.877 . 1.332 -1.213 -0.879 11 . 17535 BGR N9 . N9 . . N . . N 0 . . . . yes no . . . . 17.157 . 23.767 . 29.961 . 1.549 -0.114 -0.100 12 . 17535 BGR BP . BP . . B . . N -1 . . . . no no . . . . 15.672 . 26.919 . 36.635 . -6.488 0.417 0.136 13 . 17535 BGR C1' . C1' . . C . . R 0 . . . . no no . . . . 16.278 . 24.891 . 30.248 . 0.533 0.832 0.368 14 . 17535 BGR C2' . C2' . . C . . N 0 . . . . no no . . . . 14.851 . 24.393 . 30.491 . 0.458 2.037 -0.590 15 . 17535 BGR C3' . C3' . . C . . S 0 . . . . no no . . . . 14.431 . 24.939 . 31.849 . -1.011 2.041 -1.080 16 . 17535 BGR O3' . O3' . . O . . N 0 . . . . no no . . . . 13.199 . 25.656 . 31.732 . -1.525 3.373 -1.139 17 . 17535 BGR C4' . C4' . . C . . R 0 . . . . no no . . . . 15.587 . 25.887 . 32.155 . -1.724 1.221 0.024 18 . 17535 BGR O4' . O4' . . O . . N 0 . . . . no no . . . . 16.734 . 25.468 . 31.455 . -0.760 0.202 0.363 19 . 17535 BGR C5' . C5' . . C . . N 0 . . . . no no . . . . 15.842 . 26.244 . 33.615 . -3.008 0.589 -0.518 20 . 17535 BGR O5' . O5' . . O . . N 0 . . . . no no . . . . 16.189 . 25.134 . 34.423 . -3.704 -0.063 0.545 21 . 17535 BGR OP1 . OP1 . . O . . N 0 . . . . no no . . . . 16.364 . 24.032 . 36.622 . -5.019 -1.680 -0.879 22 . 17535 BGR OP2 . OP2 . . O . . N 0 . . . . no no . . . . 18.297 . 25.599 . 36.039 . -5.397 -1.766 1.615 23 . 17535 BGR HN1 . HN1 . . H . . N 0 . . . . no no . . . . 18.815 . 21.659 . 25.781 . 6.540 -0.579 0.423 24 . 17535 BGR H8 . H8 . . H . . N 0 . . . . no no . . . . 17.431 . 22.963 . 31.934 . 0.369 -1.528 -1.254 25 . 17535 BGR H1BP . H1BP . . H . . N 0 . . . . no no . . . . 15.967 . 27.093 . 37.785 . -6.265 1.115 -0.827 26 . 17535 BGR H2BP . H2BP . . H . . N 0 . . . . no no . . . . 15.991 . 27.879 . 35.990 . -7.537 -0.165 -0.023 27 . 17535 BGR H3BP . H3BP . . H . . N 0 . . . . no no . . . . 14.487 . 26.754 . 36.547 . -6.554 1.106 1.128 28 . 17535 BGR H1' . H1' . . H . . N 0 . . . . no no . . . . 16.284 . 25.601 . 29.408 . 0.778 1.172 1.374 29 . 17535 BGR H2' . H2' . . H . . N 0 . . . . no no . . . . 14.176 . 24.758 . 29.703 . 0.685 2.961 -0.059 30 . 17535 BGR H2'A . H2'A . . H . . N 0 . . . . no no . . . . 14.821 . 23.293 . 30.492 . 1.140 1.900 -1.429 31 . 17535 BGR HN2 . HN2 . . H . . N 0 . . . . no no . . . . 16.668 . 24.254 . 25.147 . 6.682 1.341 1.750 32 . 17535 BGR HN2A . HN2A . . H . . N 0 . . . . no no . . . . 17.665 . 22.995 . 24.500 . 5.301 2.226 2.114 33 . 17535 BGR H3' . H3' . . H . . N 0 . . . . no no . . . . 14.259 . 24.175 . 32.622 . -1.099 1.549 -2.049 34 . 17535 BGR H4' . H4' . . H . . N 0 . . . . no no . . . . 15.264 . 26.870 . 31.782 . -1.940 1.848 0.889 35 . 17535 BGR H5' . H5' . . H . . N 0 . . . . no no . . . . 16.673 . 26.964 . 33.650 . -3.642 1.365 -0.947 36 . 17535 BGR H5'A . H5'A . . H . . N 0 . . . . no no . . . . 14.922 . 26.688 . 34.023 . -2.756 -0.140 -1.288 37 . 17535 BGR H15 . H15 . . H . . N 0 . . . . no no . . . . 12.946 . 25.992 . 32.584 . -1.050 3.951 -1.752 38 . 17535 BGR H16 . H16 . . H . . N 0 . . . . no no . . . . 18.706 . 24.862 . 36.477 . -5.464 -1.279 2.448 39 . 17535 BGR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING P BP no N 1 . 17535 BGR 2 . SING P O5' no N 2 . 17535 BGR 3 . DOUB P OP1 no N 3 . 17535 BGR 4 . SING P OP2 no N 4 . 17535 BGR 5 . SING N1 C2 no N 5 . 17535 BGR 6 . SING N1 C6 no N 6 . 17535 BGR 7 . SING N1 HN1 no N 7 . 17535 BGR 8 . SING C2 N2 no N 8 . 17535 BGR 9 . DOUB C2 N3 no N 9 . 17535 BGR 10 . SING N2 HN2 no N 10 . 17535 BGR 11 . SING N2 HN2A no N 11 . 17535 BGR 12 . SING N3 C4 no N 12 . 17535 BGR 13 . DOUB C4 C5 yes N 13 . 17535 BGR 14 . SING C4 N9 yes N 14 . 17535 BGR 15 . SING C5 C6 no N 15 . 17535 BGR 16 . SING C5 N7 yes N 16 . 17535 BGR 17 . DOUB C6 O6 no N 17 . 17535 BGR 18 . DOUB N7 C8 yes N 18 . 17535 BGR 19 . SING C8 N9 yes N 19 . 17535 BGR 20 . SING C8 H8 no N 20 . 17535 BGR 21 . SING N9 C1' no N 21 . 17535 BGR 22 . SING BP H1BP no N 22 . 17535 BGR 23 . SING BP H2BP no N 23 . 17535 BGR 24 . SING BP H3BP no N 24 . 17535 BGR 25 . SING C1' C2' no N 25 . 17535 BGR 26 . SING C1' O4' no N 26 . 17535 BGR 27 . SING C1' H1' no N 27 . 17535 BGR 28 . SING C2' C3' no N 28 . 17535 BGR 29 . SING C2' H2' no N 29 . 17535 BGR 30 . SING C2' H2'A no N 30 . 17535 BGR 31 . SING C3' O3' no N 31 . 17535 BGR 32 . SING C3' C4' no N 32 . 17535 BGR 33 . SING C3' H3' no N 33 . 17535 BGR 34 . SING C4' O4' no N 34 . 17535 BGR 35 . SING C4' C5' no N 35 . 17535 BGR 36 . SING C4' H4' no N 36 . 17535 BGR 37 . SING C5' O5' no N 37 . 17535 BGR 38 . SING C5' H5' no N 38 . 17535 BGR 39 . SING C5' H5'A no N 39 . 17535 BGR 40 . SING O3' H15 no N 40 . 17535 BGR 41 . SING OP2 H16 no N 41 . 17535 BGR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H2O_D2O _Sample.Sf_category sample _Sample.Sf_framecode H2O_D2O _Sample.Entry_ID 17535 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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_chain_A 'natural abundance' . . 1 $DNA_chain_A . . 1.0 . . mM . . . . 17535 1 2 RNA_chain_B 'natural abundance' . . 2 $RNA_chain_B . . 1.0 . . mM . . . . 17535 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17535 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17535 1 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 17535 1 6 DSS 'natural abundance' . . . . . . 0.3 . . uM . . . . 17535 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17535 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17535 1 stop_ save_ save_D2O _Sample.Sf_category sample _Sample.Sf_framecode D2O _Sample.Entry_ID 17535 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.999 % 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_chain_A 'natural abundance' . . 1 $DNA_chain_A . . 1.0 . . mM . . . . 17535 2 2 RNA_chain_B 'natural abundance' . . 2 $RNA_chain_B . . 1.0 . . mM . . . . 17535 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17535 2 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17535 2 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 17535 2 6 DSS 'natural abundance' . . . . . . 0.3 . . uM . . . . 17535 2 7 D2O 'natural abundance' . . . . . . 99.999 . . % . . . . 17535 2 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 17535 _Sample_condition_list.ID 1 _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' 50 . mM 17535 1 pH 7.0 . pH 17535 1 pressure 1 . atm 17535 1 temperature 298 . K 17535 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17535 _Software.ID 1 _Software.Name AMBER _Software.Version 9.0 _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 Kollm' . . 17535 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 17535 1 refinement 17535 1 'structure solution' 17535 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 17535 _Software.ID 2 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17535 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17535 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17535 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17535 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 17535 3 'data analysis' 17535 3 processing 17535 3 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 17535 _Software.ID 4 _Software.Name CORMA _Software.Version 5.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(CORMA) Dr. Thomas James' . . 17535 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17535 4 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 17535 _Software.ID 5 _Software.Name MARDIGRAS _Software.Version 5.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Thomas James' . . 17535 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17535 5 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17535 _Software.ID 6 _Software.Name SPARKY _Software.Version 3.98 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17535 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17535 6 'data analysis' 17535 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17535 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17535 _NMR_spectrometer.ID 2 _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 17535 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 600 . . . 17535 1 2 spectrometer_2 Bruker Avance . 500 . . . 17535 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 17535 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $H2O_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17535 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17535 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17535 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17535 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17535 1 6 '2D 1H-31P CORR' no . . . . . . . . . . 2 $D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17535 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17535 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '11B - referenced to 0.80M borate from tris borate EDTA 198K pH 8.36' 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID B 11 borate B(OH)3 . . . . ppm 0.0 external direct 0.3208598 . . . . . . . . . 17535 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 17535 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17535 1 P 31 'phosphoric acid (85%)' PO4 . . . . ppm 1.46 external direct 0.4048086 . . . . . . . . . 17535 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_chem_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Assigned_chem_shifts _Assigned_chem_shift_list.Entry_ID 17535 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 2 '2D 1H-13C HSQC' . . . 17535 1 3 '2D 1H-1H TOCSY' . . . 17535 1 5 '2D 1H-1H NOESY' . . . 17535 1 6 '2D 1H-31P CORR' . . . 17535 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 DA H1' H 1 6.259 0.002 34 . . . . . 1 A H1' . 17535 1 2 . 1 1 1 1 DA H2 H 1 8.039 0.002 14 1 . . . . 1 A H2 . 17535 1 3 . 1 1 1 1 DA H2' H 1 2.726 0.006 20 . . . . . 1 A H2' . 17535 1 4 . 1 1 1 1 DA H2'' H 1 2.843 0.003 20 2 . . . . 1 A H2'' . 17535 1 5 . 1 1 1 1 DA H3' H 1 4.874 0.002 32 . . . . . 1 A H3' . 17535 1 6 . 1 1 1 1 DA H4' H 1 4.277 0.001 16 . . . . . 1 A H4' . 17535 1 7 . 1 1 1 1 DA H8 H 1 8.245 0.001 32 1 . . . . 1 A H8 . 17535 1 8 . 1 1 1 1 DA C1' C 13 87.8 . . . . . . . 1 A C1' . 17535 1 9 . 1 1 1 1 DA C8 C 13 142.4 . . 1 . . . . 1 A C8 . 17535 1 10 . 1 1 2 2 DT H1' H 1 6.087 0.002 32 . . . . . 2 T H1' . 17535 1 11 . 1 1 2 2 DT H2' H 1 2.400 0.002 20 . . . . . 2 T H2' . 17535 1 12 . 1 1 2 2 DT H2'' H 1 2.631 0.002 16 2 . . . . 2 T H2'' . 17535 1 13 . 1 1 2 2 DT H3 H 1 13.766 . . 1 . . . . 2 T H3 . 17535 1 14 . 1 1 2 2 DT H3' H 1 4.928 0.002 24 . . . . . 2 T H3' . 17535 1 15 . 1 1 2 2 DT H4' H 1 4.334 0.002 12 . . . . . 2 T H4' . 17535 1 16 . 1 1 2 2 DT H6 H 1 7.489 0.003 56 1 . . . . 2 T H6 . 17535 1 17 . 1 1 2 2 DT H71 H 1 1.489 0.001 44 1 . . . . 2 T H7 . 17535 1 18 . 1 1 2 2 DT H72 H 1 1.489 0.001 44 1 . . . . 2 T H7 . 17535 1 19 . 1 1 2 2 DT H73 H 1 1.489 0.001 44 1 . . . . 2 T H7 . 17535 1 20 . 1 1 2 2 DT C1' C 13 86.2 . . . . . . . 2 T C1' . 17535 1 21 . 1 1 2 2 DT C6 C 13 138.8 . . 1 . . . . 2 T C6 . 17535 1 22 . 1 1 2 2 DT P P 31 -0.513 . . 1 . . . . 2 T P . 17535 1 23 . 1 1 3 3 DG H1 H 1 12.334 . . 1 . . . . 3 G H1 . 17535 1 24 . 1 1 3 3 DG H1' H 1 5.989 0.002 20 . . . . . 3 G H1' . 17535 1 25 . 1 1 3 3 DG H2' H 1 2.717 0.001 30 . . . . . 3 G H2' . 17535 1 26 . 1 1 3 3 DG H2'' H 1 2.717 0.001 30 2 . . . . 3 G H2'' . 17535 1 27 . 1 1 3 3 DG H3' H 1 4.878 0.002 20 . . . . . 3 G H3' . 17535 1 28 . 1 1 3 3 DG H4' H 1 4.409 0.001 16 . . . . . 3 G H4' . 17535 1 29 . 1 1 3 3 DG H8 H 1 7.758 0.003 44 1 . . . . 3 G H8 . 17535 1 30 . 1 1 3 3 DG C1' C 13 85.1 . . . . . . . 3 G C1' . 17535 1 31 . 1 1 3 3 DG C8 C 13 137.7 . . 1 . . . . 3 G C8 . 17535 1 32 . 1 1 3 3 DG P P 31 -0.292 . . 1 . . . . 3 G P . 17535 1 33 . 1 1 4 4 DG H1 H 1 13.078 . . 1 . . . . 4 G H1 . 17535 1 34 . 1 1 4 4 DG H1' H 1 6.010 0.002 28 . . . . . 4 G H1' . 17535 1 35 . 1 1 4 4 DG H2' H 1 2.536 0.002 20 . . . . . 4 G H2' . 17535 1 36 . 1 1 4 4 DG H2'' H 1 2.727 0.002 20 2 . . . . 4 G H2'' . 17535 1 37 . 1 1 4 4 DG H3' H 1 4.711 0.001 28 . . . . . 4 G H3' . 17535 1 38 . 1 1 4 4 DG H4' H 1 4.374 0.002 17 . . . . . 4 G H4' . 17535 1 39 . 1 1 4 4 DG H8 H 1 7.326 0.002 52 1 . . . . 4 G H8 . 17535 1 40 . 1 1 4 4 DG C1' C 13 86.3 . . . . . . . 4 G C1' . 17535 1 41 . 1 1 4 4 DG C8 C 13 136.5 . . 1 . . . . 4 G C8 . 17535 1 42 . 1 1 4 4 DG P P 31 -0.111 . . 1 . . . . 4 G P . 17535 1 43 . 1 1 5 5 DT H1' H 1 6.002 0.002 28 . . . . . 5 T H1' . 17535 1 44 . 1 1 5 5 DT H2' H 1 2.491 0.002 16 . . . . . 5 T H2' . 17535 1 45 . 1 1 5 5 DT H2'' H 1 2.570 0.002 16 2 . . . . 5 T H2'' . 17535 1 46 . 1 1 5 5 DT H3 H 1 13.708 . . 1 . . . . 5 T H3 . 17535 1 47 . 1 1 5 5 DT H3' H 1 4.984 0.003 32 . . . . . 5 T H3' . 17535 1 48 . 1 1 5 5 DT H4' H 1 4.253 0.004 12 . . . . . 5 T H4' . 17535 1 49 . 1 1 5 5 DT H6 H 1 7.428 0.002 51 1 . . . . 5 T H6 . 17535 1 50 . 1 1 5 5 DT H71 H 1 1.265 0.001 44 1 . . . . 5 T H7 . 17535 1 51 . 1 1 5 5 DT H72 H 1 1.265 0.001 44 1 . . . . 5 T H7 . 17535 1 52 . 1 1 5 5 DT H73 H 1 1.265 0.001 44 1 . . . . 5 T H7 . 17535 1 53 . 1 1 5 5 DT C1' C 13 86.5 . . . . . . . 5 T C1' . 17535 1 54 . 1 1 5 5 DT C6 C 13 138.1 . . 1 . . . . 5 T C6 . 17535 1 55 . 1 1 5 5 DT P P 31 -0.749 . . 1 . . . . 5 T P . 17535 1 56 . 1 1 6 6 BGR BP B 11 -41.43 . . . . . . . 6 X BP . 17535 1 57 . 1 1 6 6 BGR C1' C 13 85.8 . . . . . . . 6 X C1' . 17535 1 58 . 1 1 6 6 BGR C8 C 13 137.3 . . . . . . . 6 X C8 . 17535 1 59 . 1 1 6 6 BGR H1 H 1 12.458 . . . . . . . 6 X H1 . 17535 1 60 . 1 1 6 6 BGR H1' H 1 5.984 0.002 24 . . . . . 6 X H1' . 17535 1 61 . 1 1 6 6 BGR H2' H 1 2.634 0.001 24 . . . . . 6 X H2' . 17535 1 62 . 1 1 6 6 BGR H2'' H 1 2.634 0.001 24 . . . . . 6 X H2'' . 17535 1 63 . 1 1 6 6 BGR H3' H 1 4.720 0.003 26 . . . . . 6 X H3' . 17535 1 64 . 1 1 6 6 BGR H4' H 1 4.349 0.002 14 . . . . . 6 X H4' . 17535 1 65 . 1 1 6 6 BGR H8 H 1 7.677 0.002 52 . . . . . 6 X H8 . 17535 1 66 . 1 1 6 6 BGR H1BP H 1 0.33 . . . . . . . 6 X MB . 17535 1 67 . 1 1 6 6 BGR H2BP H 1 0.33 . . . . . . . 6 X MB . 17535 1 68 . 1 1 6 6 BGR H3BP H 1 0.33 . . . . . . . 6 X MB . 17535 1 69 . 1 1 6 6 BGR P P 31 94.00 . . . . . . . 6 X P . 17535 1 70 . 1 1 7 7 DC H1' H 1 5.878 0.001 36 . . . . . 7 C H1' . 17535 1 71 . 1 1 7 7 DC H2' H 1 2.320 0.002 20 . . . . . 7 C H2' . 17535 1 72 . 1 1 7 7 DC H2'' H 1 2.579 0.004 20 2 . . . . 7 C H2'' . 17535 1 73 . 1 1 7 7 DC H3' H 1 4.600 0.002 28 . . . . . 7 C H3' . 17535 1 74 . 1 1 7 7 DC H4' H 1 4.260 0.003 15 . . . . . 7 C H4' . 17535 1 75 . 1 1 7 7 DC H5 H 1 5.146 0.002 29 1 . . . . 7 C H5 . 17535 1 76 . 1 1 7 7 DC H6 H 1 7.419 0.003 46 1 . . . . 7 C H6 . 17535 1 77 . 1 1 7 7 DC C1' C 13 87.8 . . . . . . . 7 C C1' . 17535 1 78 . 1 1 7 7 DC C6 C 13 141.8 . . 1 . . . . 7 C C6 . 17535 1 79 . 1 1 7 7 DC P P 31 -0.323 . . 1 . . . . 7 C P . 17535 1 80 . 1 1 8 8 DT H1' H 1 6.094 0.002 34 . . . . . 8 T H1' . 17535 1 81 . 1 1 8 8 DT H2' H 1 2.314 0.002 23 . . . . . 8 T H2' . 17535 1 82 . 1 1 8 8 DT H2'' H 1 2.614 0.001 19 2 . . . . 8 T H2'' . 17535 1 83 . 1 1 8 8 DT H3 H 1 14.03 . . 1 . . . . 8 T H3 . 17535 1 84 . 1 1 8 8 DT H3' H 1 4.844 0.002 26 . . . . . 8 T H3' . 17535 1 85 . 1 1 8 8 DT H4' H 1 4.228 0.001 12 . . . . . 8 T H4' . 17535 1 86 . 1 1 8 8 DT H6 H 1 7.639 0.001 50 1 . . . . 8 T H6 . 17535 1 87 . 1 1 8 8 DT H71 H 1 1.503 0.002 44 1 . . . . 8 T H7 . 17535 1 88 . 1 1 8 8 DT H72 H 1 1.503 0.002 44 1 . . . . 8 T H7 . 17535 1 89 . 1 1 8 8 DT H73 H 1 1.503 0.002 44 1 . . . . 8 T H7 . 17535 1 90 . 1 1 8 8 DT C1' C 13 86.7 . . . . . . . 8 T C1' . 17535 1 91 . 1 1 8 8 DT C6 C 13 139.4 . . 1 . . . . 8 T C6 . 17535 1 92 . 1 1 8 8 DT P P 31 -0.942 . . 1 . . . . 8 T P . 17535 1 93 . 1 1 9 9 DC H1' H 1 6.269 0.001 28 . . . . . 9 C H1' . 17535 1 94 . 1 1 9 9 DC H2' H 1 2.174 0.002 19 . . . . . 9 C H2' . 17535 1 95 . 1 1 9 9 DC H2'' H 1 2.258 0.003 16 2 . . . . 9 C H2'' . 17535 1 96 . 1 1 9 9 DC H3' H 1 4.529 0.002 19 . . . . . 9 C H3' . 17535 1 97 . 1 1 9 9 DC H4' H 1 4.044 0.001 16 . . . . . 9 C H4' . 17535 1 98 . 1 1 9 9 DC H5 H 1 5.629 0.003 32 1 . . . . 9 C H5 . 17535 1 99 . 1 1 9 9 DC H6 H 1 7.619 0.002 36 1 . . . . 9 C H6 . 17535 1 100 . 1 1 9 9 DC C1' C 13 86.7 . . . . . . . 9 C C1' . 17535 1 101 . 1 1 9 9 DC C6 C 13 143.9 . . 1 . . . . 9 C C6 . 17535 1 102 . 1 1 9 9 DC P P 31 -0.446 . . 1 . . . . 9 C P . 17535 1 103 . 2 2 1 1 G H1 H 1 12.488 . . 1 . . . B 10 G H1 . 17535 1 104 . 2 2 1 1 G H1' H 1 5.633 0.002 34 . . . . B 10 G H1' . 17535 1 105 . 2 2 1 1 G H2' H 1 4.824 0.003 18 . . . . B 10 G H2' . 17535 1 106 . 2 2 1 1 G H3' H 1 4.625 0.002 16 . . . . B 10 G H3' . 17535 1 107 . 2 2 1 1 G H4' H 1 4.342 0.001 8 . . . . B 10 G H4' . 17535 1 108 . 2 2 1 1 G H8 H 1 7.972 0.001 24 1 . . . B 10 G H8 . 17535 1 109 . 2 2 1 1 G C1' C 13 91.8 . . . . . . B 10 G C1' . 17535 1 110 . 2 2 1 1 G C8 C 13 138.8 . . 1 . . . B 10 G C8 . 17535 1 111 . 2 2 2 2 A H1' H 1 6.038 0.002 26 . . . . B 11 A H1' . 17535 1 112 . 2 2 2 2 A H2 H 1 7.735 0.002 14 1 . . . B 11 A H2 . 17535 1 113 . 2 2 2 2 A H2' H 1 4.814 0.001 16 . . . . B 11 A H2' . 17535 1 114 . 2 2 2 2 A H3' H 1 4.748 0.003 12 . . . . B 11 A H3' . 17535 1 115 . 2 2 2 2 A H4' H 1 4.552 0.001 4 . . . . B 11 A H4' . 17535 1 116 . 2 2 2 2 A H8 H 1 8.065 0.001 36 1 . . . B 11 A H8 . 17535 1 117 . 2 2 2 2 A C1' C 13 92.5 . . . . . . B 11 A C1' . 17535 1 118 . 2 2 2 2 A C8 C 13 140 . . 1 . . . B 11 A C8 . 17535 1 119 . 2 2 2 2 A P P 31 -0.119 . . 1 . . . B 11 A P . 17535 1 120 . 2 2 3 3 G H1 H 1 13.294 . . 1 . . . B 12 G H1 . 17535 1 121 . 2 2 3 3 G H1' H 1 5.581 0.001 36 . . . . B 12 G H1' . 17535 1 122 . 2 2 3 3 G H2' H 1 4.449 0.005 24 . . . . B 12 G H2' . 17535 1 123 . 2 2 3 3 G H3' H 1 4.415 0.003 12 . . . . B 12 G H3' . 17535 1 124 . 2 2 3 3 G H4' H 1 4.485 0.003 8 . . . . B 12 G H4' . 17535 1 125 . 2 2 3 3 G H8 H 1 7.282 0.002 44 1 . . . B 12 G H8 . 17535 1 126 . 2 2 3 3 G C1' C 13 92.7 . . . . . . B 12 G C1' . 17535 1 127 . 2 2 3 3 G C8 C 13 135.8 . . 1 . . . B 12 G C8 . 17535 1 128 . 2 2 3 3 G P P 31 -0.23 . . 1 . . . B 12 G P . 17535 1 129 . 2 2 4 4 C H1' H 1 5.420 0.001 32 . . . . B 13 C H1' . 17535 1 130 . 2 2 4 4 C H2' H 1 4.518 0.002 20 . . . . B 13 C H2' . 17535 1 131 . 2 2 4 4 C H3' H 1 4.495 0.001 16 . . . . B 13 C H3' . 17535 1 132 . 2 2 4 4 C H4' H 1 4.417 0.000 8 . . . . B 13 C H4' . 17535 1 133 . 2 2 4 4 C H5 H 1 5.218 0.004 28 1 . . . B 13 C H5 . 17535 1 134 . 2 2 4 4 C H6 H 1 7.602 0.004 40 1 . . . B 13 C H6 . 17535 1 135 . 2 2 4 4 C C1' C 13 93.7 . . . . . . B 13 C C1' . 17535 1 136 . 2 2 4 4 C C6 C 13 140.5 . . 1 . . . B 13 C C6 . 17535 1 137 . 2 2 4 4 C P P 31 -0.71 . . 1 . . . B 13 C P . 17535 1 138 . 2 2 5 5 A H1' H 1 5.920 0.001 42 . . . . B 14 A H1' . 17535 1 139 . 2 2 5 5 A H2 H 1 7.433 0.003 16 1 . . . B 14 A H2 . 17535 1 140 . 2 2 5 5 A H2' H 1 4.564 0.002 20 . . . . B 14 A H2' . 17535 1 141 . 2 2 5 5 A H3' H 1 4.664 0.001 16 . . . . B 14 A H3' . 17535 1 142 . 2 2 5 5 A H4' H 1 4.480 0.004 4 . . . . B 14 A H4' . 17535 1 143 . 2 2 5 5 A H8 H 1 8.073 0.001 40 1 . . . B 14 A H8 . 17535 1 144 . 2 2 5 5 A C1' C 13 92.9 . . . . . . B 14 A C1' . 17535 1 145 . 2 2 5 5 A C8 C 13 139.3 . . 1 . . . B 14 A C8 . 17535 1 146 . 2 2 5 5 A P P 31 -0.377 . . 1 . . . B 14 A P . 17535 1 147 . 2 2 6 6 C H1' H 1 5.339 0.002 32 . . . . B 15 C H1' . 17535 1 148 . 2 2 6 6 C H2' H 1 4.265 0.002 16 . . . . B 15 C H2' . 17535 1 149 . 2 2 6 6 C H3' H 1 4.341 0.006 19 . . . . B 15 C H3' . 17535 1 150 . 2 2 6 6 C H4' H 1 4.564 0.002 8 . . . . B 15 C H4' . 17535 1 151 . 2 2 6 6 C H5 H 1 5.241 0.003 25 1 . . . B 15 C H5 . 17535 1 152 . 2 2 6 6 C H6 H 1 7.505 0.003 44 1 . . . B 15 C H6 . 17535 1 153 . 2 2 6 6 C C1' C 13 93.7 . . . . . . B 15 C C1' . 17535 1 154 . 2 2 6 6 C C6 C 13 140.6 . . 1 . . . B 15 C C6 . 17535 1 155 . 2 2 6 6 C P P 31 -0.613 . . 1 . . . B 15 C P . 17535 1 156 . 2 2 7 7 C H1' H 1 5.405 0.002 28 . . . . B 16 C H1' . 17535 1 157 . 2 2 7 7 C H2' H 1 4.358 0.001 14 . . . . B 16 C H2' . 17535 1 158 . 2 2 7 7 C H3' H 1 4.538 0.004 16 . . . . B 16 C H3' . 17535 1 159 . 2 2 7 7 C H4' H 1 4.262 0.002 12 . . . . B 16 C H4' . 17535 1 160 . 2 2 7 7 C H5 H 1 5.504 0.002 30 1 . . . B 16 C H5 . 17535 1 161 . 2 2 7 7 C H6 H 1 7.740 0.002 42 1 . . . B 16 C H6 . 17535 1 162 . 2 2 7 7 C C1' C 13 94.8 . . . . . . B 16 C C1' . 17535 1 163 . 2 2 7 7 C C6 C 13 141.1 . . 1 . . . B 16 C C6 . 17535 1 164 . 2 2 7 7 C P P 31 -0.677 . . 1 . . . B 16 C P . 17535 1 165 . 2 2 8 8 A H1' H 1 5.995 0.002 28 . . . . B 17 A H1' . 17535 1 166 . 2 2 8 8 A H2 H 1 7.625 0.001 8 1 . . . B 17 A H2 . 17535 1 167 . 2 2 8 8 A H2' H 1 4.376 0.001 26 . . . . B 17 A H2' . 17535 1 168 . 2 2 8 8 A H3' H 1 4.717 0.002 18 . . . . B 17 A H3' . 17535 1 169 . 2 2 8 8 A H4' H 1 4.468 0.003 9 . . . . B 17 A H4' . 17535 1 170 . 2 2 8 8 A H8 H 1 8.182 0.001 41 1 . . . B 17 A H8 . 17535 1 171 . 2 2 8 8 A C1' C 13 92.4 . . . . . . B 17 A C1' . 17535 1 172 . 2 2 8 8 A C8 C 13 140 . . 1 . . . B 17 A C8 . 17535 1 173 . 2 2 8 8 A P P 31 -0.503 . . 1 . . . B 17 A P . 17535 1 174 . 2 2 9 9 U H1' H 1 5.758 0.001 23 . . . . B 18 U H1' . 17535 1 175 . 2 2 9 9 U H2' H 1 4.041 0.002 8 . . . . B 18 U H2' . 17535 1 176 . 2 2 9 9 U H3 H 1 13.425 . . 1 . . . B 18 U H3 . 17535 1 177 . 2 2 9 9 U H3' H 1 4.177 0.002 12 . . . . B 18 U H3' . 17535 1 178 . 2 2 9 9 U H4' H 1 4.378 0.001 8 . . . . B 18 U H4' . 17535 1 179 . 2 2 9 9 U H5 H 1 5.352 0.004 20 1 . . . B 18 U H5 . 17535 1 180 . 2 2 9 9 U H6 H 1 7.579 0.002 34 1 . . . B 18 U H6 . 17535 1 181 . 2 2 9 9 U C1' C 13 91.6 . . . . . . B 18 U C1' . 17535 1 182 . 2 2 9 9 U C6 C 13 142.5 . . 1 . . . B 18 U C6 . 17535 1 183 . 2 2 9 9 U P P 31 -0.438 . . 1 . . . B 18 U P . 17535 1 stop_ save_