data_4646 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4646 _Entry.Title ; Structural NMR characterization of an 11-mer DNA Duplex Containing a 2'-deoxyaristeromycin 8-oxo-Guanine pair, nonhydrolyzable substrate analog for the DNA repair enzyme MutY ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-09-30 _Entry.Accession_date 2001-03-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 S. Smirnov . . . 4646 2 F. Johnson . . . 4646 3 C. 'De los Santos' . . . 4646 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4646 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 144 4646 '31P chemical shifts' 17 4646 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2005-11-14 . original author 'original release' 4646 1 . . 2010-07-16 . update BMRB 'update DNA residue label to two-letter code' 4646 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1FYI 'BMRB Entry Tracking System' 4646 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4646 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20403441 _Citation.DOI . _Citation.PubMed_ID 10949165 _Citation.Full_citation . _Citation.Title ; Structure of an 11-mer DNA Duplex Containing the Carbocyclic Nucleotide Analog: 2'-deoxyaristeromycin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. Struct. Dyn.' _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 6 _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 981 _Citation.Page_last 991 _Citation.Year 2000 _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 S. Smirnov . . . 4646 1 2 F. Johnson . . . 4646 1 3 R. Marumoto . . . 4646 1 4 C. 'De los Santos' . . . 4646 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 2'-Deoxyaristeromycin 4646 1 8-oxo-Guanine 4646 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DNA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DNA _Assembly.Entry_ID 4646 _Assembly.ID 1 _Assembly.Name DNA _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID duplex 4646 1 stop_ 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 5'-D(*CP*AP*GP*TP*GP*(2AR)P*GP*TP*CP*AP*C)-3' 1 $DNA_+strand . . . native . . . . . 4646 1 2 5'-D(*GP*TP*GP*AP*CP*(8OG)P*CP*AP*CP*TP*G)-3' 2 $DNA_-strand . . . native . . . . . 4646 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1FYI . . . . . . 4646 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID DNA abbreviation 4646 1 DNA system 4646 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_+strand _Entity.Sf_category entity _Entity.Sf_framecode DNA_+strand _Entity.Entry_ID 4646 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-D(*CP*AP*GP*TP*GP*(2AR)P*GP*TP*CP*AP*C)-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CAGTGXGTCAC _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 5'-D(*CP*AP*GP*TP*GP*(2AR)P*GP*TP*CP*AP*C)-3' common 4646 1 'DNA +strand' abbreviation 4646 1 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 . DC . 4646 1 2 . DA . 4646 1 3 . DG . 4646 1 4 . DT . 4646 1 5 . DG . 4646 1 6 . 2AR . 4646 1 7 . DG . 4646 1 8 . DT . 4646 1 9 . DC . 4646 1 10 . DA . 4646 1 11 . DC . 4646 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 4646 1 . DA 2 2 4646 1 . DG 3 3 4646 1 . DT 4 4 4646 1 . DG 5 5 4646 1 . 2AR 6 6 4646 1 . DG 7 7 4646 1 . DT 8 8 4646 1 . DC 9 9 4646 1 . DA 10 10 4646 1 . DC 11 11 4646 1 stop_ save_ save_DNA_-strand _Entity.Sf_category entity _Entity.Sf_framecode DNA_-strand _Entity.Entry_ID 4646 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 5'-D(*GP*TP*GP*AP*CP*(8OG)P*CP*AP*CP*TP*G)-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GTGACXCACTG _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 5'-D(*GP*TP*GP*AP*CP*(8OG)P*CP*AP*CP*TP*G)-3' common 4646 2 'DNA -strand' abbreviation 4646 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 . DG . 4646 2 2 . DT . 4646 2 3 . DG . 4646 2 4 . DA . 4646 2 5 . DC . 4646 2 6 . 8OG . 4646 2 7 . DC . 4646 2 8 . DA . 4646 2 9 . DC . 4646 2 10 . DT . 4646 2 11 . DG . 4646 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 . DG 1 1 4646 2 . DT 2 2 4646 2 . DG 3 3 4646 2 . DA 4 4 4646 2 . DC 5 5 4646 2 . 8OG 6 6 4646 2 . DC 7 7 4646 2 . DA 8 8 4646 2 . DC 9 9 4646 2 . DT 10 10 4646 2 . DG 11 11 4646 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 4646 _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_+strand . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4646 1 2 2 $DNA_-strand . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4646 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 4646 _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_+strand . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4646 1 2 2 $DNA_-strand . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4646 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2AR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2AR _Chem_comp.Entry_ID 4646 _Chem_comp.ID 2AR _Chem_comp.Provenance . _Chem_comp.Name 2'-DEOXYARISTEROMYCIN-5'-PHOSPHATE _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 2AR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-05-04 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code 2AR _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 DA _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 [ADENIN-9-YL-3-HYDROXY-CYCLOPENTAN-5-YL]-METHYL-5'-PHOSPHATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H16 N5 O5 P' _Chem_comp.Formula_weight 329.249 _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 1EXL _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 Mon Jun 13 10:39:02 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 c1nc(c2c(n1)n(cn2)C3CC(C(C3)O)COP(=O)(O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4646 2AR c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H](C3)O)COP(=O)(O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4646 2AR CPNSCNMQNFIEIV-PRJMDXOYSA-N InChIKey InChI 1.03 4646 2AR InChI=1S/C11H16N5O5P/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(8(17)2-7)3-21-22(18,19)20/h4-8,17H,1-3H2,(H2,12,13,14)(H2,18,19,20)/t6-,7-,8+/m1/s1 InChI InChI 1.03 4646 2AR Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3 SMILES_CANONICAL CACTVS 3.341 4646 2AR Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C3 SMILES CACTVS 3.341 4646 2AR O=P(O)(O)OCC3CC(n1c2ncnc(c2nc1)N)CC3O SMILES ACDLabs 10.04 4646 2AR 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 '[(1R,2S,4R)-4-(6-amino-9H-purin-9-yl)-2-hydroxycyclopentyl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' ACDLabs 10.04 4646 2AR '[(1R,2S,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-cyclopentyl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4646 2AR 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 . . . . 19.139 . 6.086 . 22.989 . 0.600 -0.240 -4.945 1 . 4646 2AR OP1 . OP1 . . O . . N 0 . . . . no no . . . . 19.952 . 5.262 . 22.066 . 0.867 -1.682 -5.144 2 . 4646 2AR OP2 . OP2 . . O . . N 0 . . . . no no . . . . 19.765 . 7.227 . 23.694 . 0.030 0.393 -6.310 3 . 4646 2AR OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 17.845 . 6.630 . 22.174 . 1.966 0.506 -4.536 4 . 4646 2AR O5' . O5' . . O . . N 0 . . . . no no . . . . 18.515 . 5.095 . 24.102 . -0.485 -0.053 -3.771 5 . 4646 2AR C5' . C5' . . C . . N 0 . . . . no no . . . . 17.729 . 5.567 . 25.209 . 0.075 -0.632 -2.592 6 . 4646 2AR C4' . C4' . . C . . R 0 . . . . no no . . . . 16.257 . 5.147 . 25.113 . -0.911 -0.487 -1.432 7 . 4646 2AR CX' . CX' . . C . . N 0 . . . . no no . . . . 15.588 . 5.630 . 23.828 . -0.285 -0.990 -0.107 8 . 4646 2AR C1' . C1' . . C . . R 0 . . . . no no . . . . 14.250 . 4.833 . 23.901 . -1.080 -0.251 0.989 9 . 4646 2AR N9 . N9 . . N . . N 0 . . . . yes no . . . . 13.451 . 4.941 . 22.613 . -0.190 0.112 2.094 10 . 4646 2AR C4 . C4 . . C . . N 0 . . . . yes no . . . . 12.090 . 5.261 . 22.509 . -0.319 -0.279 3.403 11 . 4646 2AR N3 . N3 . . N . . N 0 . . . . yes no . . . . 11.219 . 5.540 . 23.517 . -1.180 -1.035 4.076 12 . 4646 2AR C2 . C2 . . C . . N 0 . . . . yes no . . . . 9.995 . 5.791 . 23.049 . -1.033 -1.231 5.369 13 . 4646 2AR N1 . N1 . . N . . N 0 . . . . yes no . . . . 9.593 . 5.790 . 21.787 . -0.040 -0.700 6.058 14 . 4646 2AR C6 . C6 . . C . . N 0 . . . . yes no . . . . 10.468 . 5.519 . 20.809 . 0.870 0.069 5.471 15 . 4646 2AR N6 . N6 . . N . . N 0 . . . . no no . . . . 10.033 . 5.531 . 19.449 . 1.907 0.622 6.201 16 . 4646 2AR C5 . C5 . . C . . N 0 . . . . yes no . . . . 11.789 . 5.237 . 21.170 . 0.752 0.313 4.092 17 . 4646 2AR N7 . N7 . . N . . N 0 . . . . yes no . . . . 12.897 . 4.924 . 20.397 . 1.470 1.016 3.184 18 . 4646 2AR C8 . C8 . . C . . N 0 . . . . yes no . . . . 13.839 . 4.760 . 21.274 . 0.917 0.902 2.012 19 . 4646 2AR C2' . C2' . . C . . N 0 . . . . no no . . . . 14.828 . 3.409 . 24.103 . -1.656 1.017 0.336 20 . 4646 2AR C3' . C3' . . C . . S 0 . . . . no no . . . . 15.972 . 3.636 . 25.169 . -1.191 1.006 -1.134 21 . 4646 2AR O3' . O3' . . O . . N 0 . . . . no no . . . . 15.470 . 3.405 . 26.491 . -2.222 1.505 -1.988 22 . 4646 2AR HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 19.243 . 7.755 . 24.286 . 0.709 0.259 -6.986 23 . 4646 2AR HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 17.323 . 7.158 . 22.766 . 1.749 1.440 -4.416 24 . 4646 2AR H5' . H5' . . H . . N 0 . . . . no no . . . . 17.779 . 6.655 . 25.255 . 1.006 -0.121 -2.344 25 . 4646 2AR H5'' . H5'' . . H . . N 0 . . . . no no . . . . 18.149 . 5.181 . 26.138 . 0.277 -1.689 -2.767 26 . 4646 2AR H4' . H4' . . H . . N 0 . . . . no no . . . . 15.694 . 5.558 . 25.951 . -1.838 -1.018 -1.647 27 . 4646 2AR HX'1 . HX'1 . . H . . N 0 . . . . no no . . . . 15.539 . 6.719 . 23.813 . 0.769 -0.723 -0.058 28 . 4646 2AR HX'2 . HX'2 . . H . . N 0 . . . . no no . . . . 16.241 . 5.398 . 22.986 . -0.412 -2.068 -0.010 29 . 4646 2AR H1' . H1' . . H . . N 0 . . . . no no . . . . 13.750 . 5.140 . 24.820 . -1.889 -0.883 1.354 30 . 4646 2AR H2 . H2 . . H . . N 0 . . . . no no . . . . 9.185 . 6.040 . 23.736 . -1.751 -1.850 5.886 31 . 4646 2AR H61 . H61 . . H . . N 0 . . . . no no . . . . 9.083 . 5.817 . 19.257 . 1.976 0.449 7.153 32 . 4646 2AR H62 . H62 . . H . . N 0 . . . . no no . . . . 10.642 . 5.266 . 18.689 . 2.568 1.179 5.760 33 . 4646 2AR H8 . H8 . . H . . N 0 . . . . no no . . . . 14.805 . 4.527 . 20.825 . 1.282 1.365 1.106 34 . 4646 2AR H2'' . H2'' . . H . . N 0 . . . . no no . . . . 14.078 . 2.710 . 24.476 . -2.744 1.000 0.384 35 . 4646 2AR H2' . H2' . . H . . N 0 . . . . no no . . . . 15.104 . 3.060 . 23.108 . -1.273 1.904 0.842 36 . 4646 2AR H3' . H3' . . H . . N 0 . . . . no no . . . . 16.879 . 3.038 . 25.083 . -0.281 1.595 -1.251 37 . 4646 2AR HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 15.294 . 2.472 . 26.525 . -2.393 2.417 -1.717 38 . 4646 2AR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P OP1 no N 1 . 4646 2AR 2 . SING P OP2 no N 2 . 4646 2AR 3 . SING P OP3 no N 3 . 4646 2AR 4 . SING P O5' no N 4 . 4646 2AR 5 . SING OP2 HOP2 no N 5 . 4646 2AR 6 . SING OP3 HOP3 no N 6 . 4646 2AR 7 . SING O5' C5' no N 7 . 4646 2AR 8 . SING C5' C4' no N 8 . 4646 2AR 9 . SING C5' H5' no N 9 . 4646 2AR 10 . SING C5' H5'' no N 10 . 4646 2AR 11 . SING C4' CX' no N 11 . 4646 2AR 12 . SING C4' C3' no N 12 . 4646 2AR 13 . SING C4' H4' no N 13 . 4646 2AR 14 . SING CX' C1' no N 14 . 4646 2AR 15 . SING CX' HX'1 no N 15 . 4646 2AR 16 . SING CX' HX'2 no N 16 . 4646 2AR 17 . SING C1' N9 no N 17 . 4646 2AR 18 . SING C1' C2' no N 18 . 4646 2AR 19 . SING C1' H1' no N 19 . 4646 2AR 20 . SING N9 C4 yes N 20 . 4646 2AR 21 . SING N9 C8 yes N 21 . 4646 2AR 22 . SING C4 N3 yes N 22 . 4646 2AR 23 . DOUB C4 C5 yes N 23 . 4646 2AR 24 . DOUB N3 C2 yes N 24 . 4646 2AR 25 . SING C2 N1 yes N 25 . 4646 2AR 26 . SING C2 H2 no N 26 . 4646 2AR 27 . DOUB N1 C6 yes N 27 . 4646 2AR 28 . SING C6 N6 no N 28 . 4646 2AR 29 . SING C6 C5 yes N 29 . 4646 2AR 30 . SING N6 H61 no N 30 . 4646 2AR 31 . SING N6 H62 no N 31 . 4646 2AR 32 . SING C5 N7 yes N 32 . 4646 2AR 33 . DOUB N7 C8 yes N 33 . 4646 2AR 34 . SING C8 H8 no N 34 . 4646 2AR 35 . SING C2' C3' no N 35 . 4646 2AR 36 . SING C2' H2'' no N 36 . 4646 2AR 37 . SING C2' H2' no N 37 . 4646 2AR 38 . SING C3' O3' no N 38 . 4646 2AR 39 . SING C3' H3' no N 39 . 4646 2AR 40 . SING O3' HO3' no N 40 . 4646 2AR stop_ save_ save_chem_comp_8OG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_8OG _Chem_comp.Entry_ID 4646 _Chem_comp.ID 8OG _Chem_comp.Provenance . _Chem_comp.Name 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 8OG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-10-03 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces G42 _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code 8OG _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 DG _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 8-OXO-7,8-DIHYDRO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H14 N5 O8 P' _Chem_comp.Formula_weight 363.221 _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 1FYI _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 Mon Jun 13 10:41:20 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 AQIVLFLYHYFRKU-VPENINKCSA-N InChIKey InChI 1.03 4646 8OG C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 4646 8OG C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4646 8OG InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1 InChI InChI 1.03 4646 8OG NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1 SMILES_CANONICAL CACTVS 3.341 4646 8OG NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1 SMILES CACTVS 3.341 4646 8OG O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O SMILES ACDLabs 10.04 4646 8OG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2'-deoxy-8-oxoguanosine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 4646 8OG '[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4646 8OG 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 OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 7.429 . 2.159 . 13.160 . -2.374 -1.097 5.276 1 . 4646 8OG P . P . . P . . N 0 . . . . no no . . . . 8.128 . 0.716 . 13.345 . -1.154 -0.182 4.760 2 . 4646 8OG OP1 . OP1 . . O . . N 0 . . . . no no . . . . 9.570 . 0.857 . 13.045 . -1.651 1.177 4.455 3 . 4646 8OG OP2 . OP2 . . O . . N 0 . . . . no yes . . . . 7.319 . -0.291 . 12.620 . -0.026 -0.096 5.906 4 . 4646 8OG O5' . O5' . . O . . N 0 . . . . no no . . . . 7.962 . 0.444 . 14.922 . -0.520 -0.832 3.431 5 . 4646 8OG C5' . C5' . . C . . N 0 . . . . no no . . . . 8.821 . 1.090 . 15.868 . 0.551 0.020 3.025 6 . 4646 8OG C4' . C4' . . C . . R 0 . . . . no no . . . . 8.557 . 0.605 . 17.292 . 1.200 -0.543 1.759 7 . 4646 8OG O4' . O4' . . O . . N 0 . . . . no no . . . . 7.204 . 0.919 . 17.702 . 0.277 -0.503 0.648 8 . 4646 8OG C3' . C3' . . C . . S 0 . . . . no no . . . . 8.735 . -0.908 . 17.399 . 2.369 0.362 1.295 9 . 4646 8OG O3' . O3' . . O . . N 0 . . . . no no . . . . 9.677 . -1.231 . 18.432 . 3.583 0.011 1.960 10 . 4646 8OG C2' . C2' . . C . . N 0 . . . . no no . . . . 7.362 . -1.441 . 17.714 . 2.451 0.036 -0.215 11 . 4646 8OG C1' . C1' . . C . . R 0 . . . . no no . . . . 6.602 . -0.255 . 18.274 . 1.066 -0.549 -0.552 12 . 4646 8OG N9 . N9 . . N . . N 0 . . . . no no . . . . 5.163 . -0.328 . 17.949 . 0.428 0.251 -1.599 13 . 4646 8OG C8 . C8 . . C . . N 0 . . . . no no . . . . 4.182 . -0.132 . 18.866 . 0.134 1.562 -1.514 14 . 4646 8OG N7 . N7 . . N . . N 0 . . . . no no . . . . 2.999 . -0.208 . 18.425 . -0.447 1.967 -2.660 15 . 4646 8OG C5 . C5 . . C . . N 0 . . . . no no . . . . 3.127 . -0.485 . 17.066 . -0.526 0.864 -3.514 16 . 4646 8OG C6 . C6 . . C . . N 0 . . . . no no . . . . 2.154 . -0.681 . 16.054 . -1.019 0.670 -4.812 17 . 4646 8OG O6 . O6 . . O . . N 0 . . . . no no . . . . 0.931 . -0.645 . 16.151 . -1.513 1.595 -5.437 18 . 4646 8OG N1 . N1 . . N . . N 0 . . . . no no . . . . 2.753 . -0.941 . 14.827 . -0.930 -0.563 -5.358 19 . 4646 8OG C2 . C2 . . C . . N 0 . . . . no no . . . . 4.117 . -1.003 . 14.598 . -0.381 -1.587 -4.647 20 . 4646 8OG N2 . N2 . . N . . N 0 . . . . no no . . . . 4.494 . -1.251 . 13.345 . -0.306 -2.832 -5.218 21 . 4646 8OG N3 . N3 . . N . . N 0 . . . . no no . . . . 5.044 . -0.818 . 15.548 . 0.082 -1.411 -3.429 22 . 4646 8OG C4 . C4 . . C . . N 0 . . . . no no . . . . 4.490 . -0.565 . 16.752 . 0.028 -0.213 -2.835 23 . 4646 8OG O8 . O8 . . O . . N 0 . . . . no no . . . . 4.496 . 0.091 . 20.033 . 0.357 2.271 -0.551 24 . 4646 8OG HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 6.503 . 2.068 . 13.352 . -2.725 -0.673 6.071 25 . 4646 8OG HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 7.730 . -1.140 . 12.728 . 0.270 -1.001 6.075 26 . 4646 8OG H5' . H5' . . H . . N 0 . . . . no no . . . . 8.655 . 2.166 . 15.823 . 1.294 0.074 3.821 27 . 4646 8OG H5'' . H5'' . . H . . N 0 . . . . no no . . . . 9.858 . 0.878 . 15.608 . 0.164 1.018 2.820 28 . 4646 8OG H4' . H4' . . H . . N 0 . . . . no no . . . . 9.255 . 1.094 . 17.970 . 1.549 -1.562 1.930 29 . 4646 8OG H3' . H3' . . H . . N 0 . . . . no no . . . . 9.068 . -1.308 . 16.446 . 2.131 1.414 1.453 30 . 4646 8OG HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 9.787 . -2.172 . 18.498 . 4.285 0.544 1.562 31 . 4646 8OG H2' . H2' . . H . . N 0 . . . . no no . . . . 6.884 . -1.789 . 16.798 . 3.233 -0.699 -0.404 32 . 4646 8OG H2'' . H2'' . . H . . N 0 . . . . no no . . . . 7.416 . -2.255 . 18.441 . 2.633 0.942 -0.792 33 . 4646 8OG H1' . H1' . . H . . N 0 . . . . no no . . . . 6.728 . -0.223 . 19.355 . 1.172 -1.581 -0.887 34 . 4646 8OG H7 . H7 . . H . . N 0 . . . . no no . . . . 2.149 . -0.134 . 18.957 . -0.755 2.865 -2.858 35 . 4646 8OG H1 . H1 . . H . . N 0 . . . . no no . . . . 2.123 . -1.093 . 14.052 . -1.264 -0.721 -6.255 36 . 4646 8OG H21 . H21 . . H . . N 0 . . . . no no . . . . 5.475 . -1.299 . 13.114 . 0.084 -3.569 -4.725 37 . 4646 8OG H22 . H22 . . H . . N 0 . . . . no no . . . . 3.798 . -1.392 . 12.628 . -0.649 -2.976 -6.114 38 . 4646 8OG 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 OP3 P no N 1 . 4646 8OG 2 . SING OP3 HOP3 no N 2 . 4646 8OG 3 . DOUB P OP1 no N 3 . 4646 8OG 4 . SING P OP2 no N 4 . 4646 8OG 5 . SING P O5' no N 5 . 4646 8OG 6 . SING OP2 HOP2 no N 6 . 4646 8OG 7 . SING O5' C5' no N 7 . 4646 8OG 8 . SING C5' C4' no N 8 . 4646 8OG 9 . SING C5' H5' no N 9 . 4646 8OG 10 . SING C5' H5'' no N 10 . 4646 8OG 11 . SING C4' O4' no N 11 . 4646 8OG 12 . SING C4' C3' no N 12 . 4646 8OG 13 . SING C4' H4' no N 13 . 4646 8OG 14 . SING O4' C1' no N 14 . 4646 8OG 15 . SING C3' O3' no N 15 . 4646 8OG 16 . SING C3' C2' no N 16 . 4646 8OG 17 . SING C3' H3' no N 17 . 4646 8OG 18 . SING O3' HO3' no N 18 . 4646 8OG 19 . SING C2' C1' no N 19 . 4646 8OG 20 . SING C2' H2' no N 20 . 4646 8OG 21 . SING C2' H2'' no N 21 . 4646 8OG 22 . SING C1' N9 no N 22 . 4646 8OG 23 . SING C1' H1' no N 23 . 4646 8OG 24 . SING N9 C8 no N 24 . 4646 8OG 25 . SING N9 C4 no N 25 . 4646 8OG 26 . SING C8 N7 no N 26 . 4646 8OG 27 . DOUB C8 O8 no N 27 . 4646 8OG 28 . SING N7 C5 no N 28 . 4646 8OG 29 . SING N7 H7 no N 29 . 4646 8OG 30 . SING C5 C6 no N 30 . 4646 8OG 31 . DOUB C5 C4 no N 31 . 4646 8OG 32 . DOUB C6 O6 no N 32 . 4646 8OG 33 . SING C6 N1 no N 33 . 4646 8OG 34 . SING N1 C2 no N 34 . 4646 8OG 35 . SING N1 H1 no N 35 . 4646 8OG 36 . SING C2 N2 no N 36 . 4646 8OG 37 . DOUB C2 N3 no N 37 . 4646 8OG 38 . SING N2 H21 no N 38 . 4646 8OG 39 . SING N2 H22 no N 39 . 4646 8OG 40 . SING N3 C4 no N 40 . 4646 8OG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4646 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . 1 $system_DNA . . . . 280 . . OD260 . . . . 4646 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4646 1 3 H2O . . . . . . . 90 . . % . . . . 4646 1 4 D2O . . . . . . . 10 . . % . . . . 4646 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4646 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . 1 $system_DNA . . . . 280 . . OD260 . . . . 4646 2 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4646 2 3 D2O . . . . . . . 99.6 . . % . . . . 4646 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4646 _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 4646 1 pH 6.8 . pH 4646 1 pressure 1 . atm 4646 1 temperature 284 . K 4646 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 4646 _Sample_condition_list.ID 2 _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 4646 2 pH 6.8 . pH 4646 2 pressure 1 . atm 4646 2 temperature 298 . K 4646 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 4646 _Software.ID 1 _Software.Name VNMR _Software.Version 5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 4646 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4646 _Software.ID 2 _Software.Name FELIX _Software.Version 95 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4646 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4646 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.8 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4646 3 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 4646 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4646 _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 Varian UNITYplus . 600 . . . 4646 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 4646 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4646 1 2 DQF-COSY . . . . . . . . . . . . . . . . . . . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4646 1 3 TOCSY . . . . . . . . . . . . . . . . . . . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4646 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4646 _Chem_shift_reference.ID 1 _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.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 H 1 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4646 1 P 31 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4646 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_chemical_shift_set_+strand _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_+strand _Assigned_chem_shift_list.Entry_ID 4646 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4646 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 DC H6 H 1 7.62 . . . . . . . . . . . 4646 1 2 . 1 1 1 1 DC H5 H 1 5.92 . . . . . . . . . . . 4646 1 3 . 1 1 1 1 DC H1' H 1 5.64 . . . . . . . . . . . 4646 1 4 . 1 1 1 1 DC H2' H 1 1.85 . . . . . . . . . . . 4646 1 5 . 1 1 1 1 DC H2'' H 1 2.35 . . . . . . . . . . . 4646 1 6 . 1 1 1 1 DC H3' H 1 4.68 . . . . . . . . . . . 4646 1 7 . 1 1 1 1 DC H4' H 1 4.03 . . . . . . . . . . . 4646 1 8 . 1 1 2 2 DA H8 H 1 8.27 . . . . . . . . . . . 4646 1 9 . 1 1 2 2 DA H2 H 1 7.72 . . . . . . . . . . . 4646 1 10 . 1 1 2 2 DA H1' H 1 5.99 . . . . . . . . . . . 4646 1 11 . 1 1 2 2 DA H2' H 1 2.80 . . . . . . . . . . . 4646 1 12 . 1 1 2 2 DA H2'' H 1 2.91 . . . . . . . . . . . 4646 1 13 . 1 1 2 2 DA H3' H 1 5.02 . . . . . . . . . . . 4646 1 14 . 1 1 2 2 DA H4' H 1 4.38 . . . . . . . . . . . 4646 1 15 . 1 1 2 2 DA P P 31 -4.08 . . . . . . . . . . . 4646 1 16 . 1 1 3 3 DG H8 H 1 7.65 . . . . . . . . . . . 4646 1 17 . 1 1 3 3 DG H1' H 1 5.89 . . . . . . . . . . . 4646 1 18 . 1 1 3 3 DG H2' H 1 2.48 . . . . . . . . . . . 4646 1 19 . 1 1 3 3 DG H2'' H 1 2.72 . . . . . . . . . . . 4646 1 20 . 1 1 3 3 DG H3' H 1 4.91 . . . . . . . . . . . 4646 1 21 . 1 1 3 3 DG H4' H 1 4.40 . . . . . . . . . . . 4646 1 22 . 1 1 3 3 DG P P 31 -4.05 . . . . . . . . . . . 4646 1 23 . 1 1 4 4 DT H6 H 1 7.05 . . . . . . . . . . . 4646 1 24 . 1 1 4 4 DT H71 H 1 1.29 . . . . . . . . . . . 4646 1 25 . 1 1 4 4 DT H72 H 1 1.29 . . . . . . . . . . . 4646 1 26 . 1 1 4 4 DT H73 H 1 1.29 . . . . . . . . . . . 4646 1 27 . 1 1 4 4 DT H1' H 1 5.78 . . . . . . . . . . . 4646 1 28 . 1 1 4 4 DT H2' H 1 1.97 . . . . . . . . . . . 4646 1 29 . 1 1 4 4 DT H2'' H 1 2.40 . . . . . . . . . . . 4646 1 30 . 1 1 4 4 DT H3' H 1 4.84 . . . . . . . . . . . 4646 1 31 . 1 1 4 4 DT H4' H 1 4.20 . . . . . . . . . . . 4646 1 32 . 1 1 4 4 DT P P 31 -4.48 . . . . . . . . . . . 4646 1 33 . 1 1 5 5 DG H8 H 1 7.78 . . . . . . . . . . . 4646 1 34 . 1 1 5 5 DG H1' H 1 5.63 . . . . . . . . . . . 4646 1 35 . 1 1 5 5 DG H3' H 1 4.98 . . . . . . . . . . . 4646 1 36 . 1 1 5 5 DG H4' H 1 4.31 . . . . . . . . . . . 4646 1 37 . 1 1 5 5 DG P P 31 -4.05 . . . . . . . . . . . 4646 1 38 . 1 1 6 6 2AR H8 H 1 7.74 . . . . . . . . . . . 4646 1 39 . 1 1 6 6 2AR H2 H 1 7.53 . . . . . . . . . . . 4646 1 40 . 1 1 6 6 2AR H1' H 1 4.65 . . . . . . . . . . . 4646 1 41 . 1 1 6 6 2AR H2' H 1 2.47 . . . . . . . . . . . 4646 1 42 . 1 1 6 6 2AR H2'' H 1 2.35 . . . . . . . . . . . 4646 1 43 . 1 1 6 6 2AR H3' H 1 4.74 . . . . . . . . . . . 4646 1 44 . 1 1 6 6 2AR P P 31 -3.55 . . . . . . . . . . . 4646 1 45 . 1 1 7 7 DG H8 H 1 7.43 . . . . . . . . . . . 4646 1 46 . 1 1 7 7 DG H1' H 1 5.84 . . . . . . . . . . . 4646 1 47 . 1 1 7 7 DG H2' H 1 2.44 . . . . . . . . . . . 4646 1 48 . 1 1 7 7 DG H2'' H 1 2.65 . . . . . . . . . . . 4646 1 49 . 1 1 7 7 DG H3' H 1 4.34 . . . . . . . . . . . 4646 1 50 . 1 1 7 7 DG P P 31 -3.52 . . . . . . . . . . . 4646 1 51 . 1 1 8 8 DT H6 H 1 7.25 . . . . . . . . . . . 4646 1 52 . 1 1 8 8 DT H71 H 1 1.16 . . . . . . . . . . . 4646 1 53 . 1 1 8 8 DT H72 H 1 1.16 . . . . . . . . . . . 4646 1 54 . 1 1 8 8 DT H73 H 1 1.16 . . . . . . . . . . . 4646 1 55 . 1 1 8 8 DT H1' H 1 5.98 . . . . . . . . . . . 4646 1 56 . 1 1 8 8 DT H2' H 1 2.09 . . . . . . . . . . . 4646 1 57 . 1 1 8 8 DT H2'' H 1 2.49 . . . . . . . . . . . 4646 1 58 . 1 1 8 8 DT H3' H 1 4.81 . . . . . . . . . . . 4646 1 59 . 1 1 8 8 DT P P 31 -4.56 . . . . . . . . . . . 4646 1 60 . 1 1 9 9 DC H6 H 1 7.51 . . . . . . . . . . . 4646 1 61 . 1 1 9 9 DC H5 H 1 5.64 . . . . . . . . . . . 4646 1 62 . 1 1 9 9 DC H1' H 1 5.58 . . . . . . . . . . . 4646 1 63 . 1 1 9 9 DC H2' H 1 2.06 . . . . . . . . . . . 4646 1 64 . 1 1 9 9 DC H2'' H 1 2.38 . . . . . . . . . . . 4646 1 65 . 1 1 9 9 DC H3' H 1 4.82 . . . . . . . . . . . 4646 1 66 . 1 1 9 9 DC H4' H 1 4.10 . . . . . . . . . . . 4646 1 67 . 1 1 9 9 DC P P 31 -4.42 . . . . . . . . . . . 4646 1 68 . 1 1 10 10 DA H8 H 1 8.26 . . . . . . . . . . . 4646 1 69 . 1 1 10 10 DA H2 H 1 7.83 . . . . . . . . . . . 4646 1 70 . 1 1 10 10 DA H1' H 1 6.24 . . . . . . . . . . . 4646 1 71 . 1 1 10 10 DA H2' H 1 2.68 . . . . . . . . . . . 4646 1 72 . 1 1 10 10 DA H2'' H 1 2.86 . . . . . . . . . . . 4646 1 73 . 1 1 10 10 DA H3' H 1 5.00 . . . . . . . . . . . 4646 1 74 . 1 1 10 10 DA H4' H 1 4.16 . . . . . . . . . . . 4646 1 75 . 1 1 11 11 DC H6 H 1 7.35 . . . . . . . . . . . 4646 1 76 . 1 1 11 11 DC H5 H 1 5.38 . . . . . . . . . . . 4646 1 77 . 1 1 11 11 DC H1' H 1 6.06 . . . . . . . . . . . 4646 1 78 . 1 1 11 11 DC H2' H 1 2.10 . . . . . . . . . . . 4646 1 79 . 1 1 11 11 DC H3' H 1 4.46 . . . . . . . . . . . 4646 1 80 . 1 1 11 11 DC P P 31 -4.17 . . . . . . . . . . . 4646 1 stop_ save_ save_chemical_shift_set_-strand _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_-strand _Assigned_chem_shift_list.Entry_ID 4646 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4646 2 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 . 2 2 1 1 DG H8 H 1 7.93 . . . . . . . . . . . 4646 2 2 . 2 2 1 1 DG H1' H 1 5.99 . . . . . . . . . . . 4646 2 3 . 2 2 1 1 DG H2' H 1 2.60 . . . . . . . . . . . 4646 2 4 . 2 2 1 1 DG H2'' H 1 2.78 . . . . . . . . . . . 4646 2 5 . 2 2 1 1 DG H4' H 1 4.21 . . . . . . . . . . . 4646 2 6 . 2 2 2 2 DT H6 H 1 7.30 . . . . . . . . . . . 4646 2 7 . 2 2 2 2 DT H71 H 1 1.37 . . . . . . . . . . . 4646 2 8 . 2 2 2 2 DT H72 H 1 1.37 . . . . . . . . . . . 4646 2 9 . 2 2 2 2 DT H73 H 1 1.37 . . . . . . . . . . . 4646 2 10 . 2 2 2 2 DT H1' H 1 5.82 . . . . . . . . . . . 4646 2 11 . 2 2 2 2 DT H2' H 1 2.10 . . . . . . . . . . . 4646 2 12 . 2 2 2 2 DT H2'' H 1 2.45 . . . . . . . . . . . 4646 2 13 . 2 2 2 2 DT H3' H 1 4.88 . . . . . . . . . . . 4646 2 14 . 2 2 2 2 DT H4' H 1 4.20 . . . . . . . . . . . 4646 2 15 . 2 2 3 3 DG H8 H 1 7.86 . . . . . . . . . . . 4646 2 16 . 2 2 3 3 DG H1' H 1 5.57 . . . . . . . . . . . 4646 2 17 . 2 2 3 3 DG H2' H 1 2.67 . . . . . . . . . . . 4646 2 18 . 2 2 3 3 DG H2'' H 1 2.75 . . . . . . . . . . . 4646 2 19 . 2 2 3 3 DG H3' H 1 5.00 . . . . . . . . . . . 4646 2 20 . 2 2 3 3 DG H4' H 1 4.33 . . . . . . . . . . . 4646 2 21 . 2 2 3 3 DG P P 31 -4.19 . . . . . . . . . . . 4646 2 22 . 2 2 4 4 DA H8 H 1 8.12 . . . . . . . . . . . 4646 2 23 . 2 2 4 4 DA H2 H 1 7.74 . . . . . . . . . . . 4646 2 24 . 2 2 4 4 DA H1' H 1 6.18 . . . . . . . . . . . 4646 2 25 . 2 2 4 4 DA H2' H 1 2.70 . . . . . . . . . . . 4646 2 26 . 2 2 4 4 DA H2'' H 1 2.86 . . . . . . . . . . . 4646 2 27 . 2 2 4 4 DA H3' H 1 4.98 . . . . . . . . . . . 4646 2 28 . 2 2 4 4 DA H4' H 1 4.46 . . . . . . . . . . . 4646 2 29 . 2 2 4 4 DA P P 31 -4.17 . . . . . . . . . . . 4646 2 30 . 2 2 5 5 DC H6 H 1 7.11 . . . . . . . . . . . 4646 2 31 . 2 2 5 5 DC H5 H 1 5.15 . . . . . . . . . . . 4646 2 32 . 2 2 5 5 DC H1' H 1 5.67 . . . . . . . . . . . 4646 2 33 . 2 2 5 5 DC H2' H 1 1.85 . . . . . . . . . . . 4646 2 34 . 2 2 5 5 DC H2'' H 1 2.36 . . . . . . . . . . . 4646 2 35 . 2 2 5 5 DC H3' H 1 4.67 . . . . . . . . . . . 4646 2 36 . 2 2 5 5 DC H4' H 1 4.30 . . . . . . . . . . . 4646 2 37 . 2 2 5 5 DC P P 31 -4.33 . . . . . . . . . . . 4646 2 38 . 2 2 6 6 8OG H1' H 1 5.77 . . . . . . . . . . . 4646 2 39 . 2 2 6 6 8OG H2' H 1 3.38 . . . . . . . . . . . 4646 2 40 . 2 2 6 6 8OG H2'' H 1 2.27 . . . . . . . . . . . 4646 2 41 . 2 2 6 6 8OG H3' H 1 4.87 . . . . . . . . . . . 4646 2 42 . 2 2 6 6 8OG P P 31 -3.94 . . . . . . . . . . . 4646 2 43 . 2 2 7 7 DC H6 H 1 7.40 . . . . . . . . . . . 4646 2 44 . 2 2 7 7 DC H5 H 1 5.43 . . . . . . . . . . . 4646 2 45 . 2 2 7 7 DC H1' H 1 5.55 . . . . . . . . . . . 4646 2 46 . 2 2 7 7 DC H2' H 1 1.95 . . . . . . . . . . . 4646 2 47 . 2 2 7 7 DC H2'' H 1 2.34 . . . . . . . . . . . 4646 2 48 . 2 2 7 7 DC H3' H 1 4.80 . . . . . . . . . . . 4646 2 49 . 2 2 7 7 DC H4' H 1 4.20 . . . . . . . . . . . 4646 2 50 . 2 2 7 7 DC P P 31 -4.33 . . . . . . . . . . . 4646 2 51 . 2 2 8 8 DA H8 H 1 8.26 . . . . . . . . . . . 4646 2 52 . 2 2 8 8 DA H2 H 1 7.59 . . . . . . . . . . . 4646 2 53 . 2 2 8 8 DA H1' H 1 6.19 . . . . . . . . . . . 4646 2 54 . 2 2 8 8 DA H2' H 1 2.74 . . . . . . . . . . . 4646 2 55 . 2 2 8 8 DA H2'' H 1 2.88 . . . . . . . . . . . 4646 2 56 . 2 2 8 8 DA H3' H 1 5.00 . . . . . . . . . . . 4646 2 57 . 2 2 8 8 DA H4' H 1 4.49 . . . . . . . . . . . 4646 2 58 . 2 2 8 8 DA P P 31 -4.17 . . . . . . . . . . . 4646 2 59 . 2 2 9 9 DC H6 H 1 7.27 . . . . . . . . . . . 4646 2 60 . 2 2 9 9 DC H5 H 1 5.24 . . . . . . . . . . . 4646 2 61 . 2 2 9 9 DC H1' H 1 5.82 . . . . . . . . . . . 4646 2 62 . 2 2 9 9 DC H2' H 1 1.90 . . . . . . . . . . . 4646 2 63 . 2 2 9 9 DC H2'' H 1 2.26 . . . . . . . . . . . 4646 2 64 . 2 2 9 9 DC H3' H 1 4.70 . . . . . . . . . . . 4646 2 65 . 2 2 9 9 DC H4' H 1 4.28 . . . . . . . . . . . 4646 2 66 . 2 2 9 9 DC P P 31 -4.33 . . . . . . . . . . . 4646 2 67 . 2 2 10 10 DT H6 H 1 7.26 . . . . . . . . . . . 4646 2 68 . 2 2 10 10 DT H71 H 1 1.63 . . . . . . . . . . . 4646 2 69 . 2 2 10 10 DT H72 H 1 1.63 . . . . . . . . . . . 4646 2 70 . 2 2 10 10 DT H73 H 1 1.63 . . . . . . . . . . . 4646 2 71 . 2 2 10 10 DT H1' H 1 5.81 . . . . . . . . . . . 4646 2 72 . 2 2 10 10 DT H2' H 1 1.92 . . . . . . . . . . . 4646 2 73 . 2 2 10 10 DT H2'' H 1 2.26 . . . . . . . . . . . 4646 2 74 . 2 2 10 10 DT H3' H 1 4.82 . . . . . . . . . . . 4646 2 75 . 2 2 10 10 DT P P 31 -4.39 . . . . . . . . . . . 4646 2 76 . 2 2 11 11 DG H8 H 1 7.90 . . . . . . . . . . . 4646 2 77 . 2 2 11 11 DG H1' H 1 6.13 . . . . . . . . . . . 4646 2 78 . 2 2 11 11 DG H2' H 1 2.61 . . . . . . . . . . . 4646 2 79 . 2 2 11 11 DG H2'' H 1 2.35 . . . . . . . . . . . 4646 2 80 . 2 2 11 11 DG H3' H 1 4.67 . . . . . . . . . . . 4646 2 81 . 2 2 11 11 DG H4' H 1 4.15 . . . . . . . . . . . 4646 2 stop_ save_