data_17887 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17887 _Entry.Title ; DNA sequence context conceals alpha anomeric lesion ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-27 _Entry.Accession_date 2011-08-27 _Entry.Last_release_date . _Entry.Original_release_date . _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 NMR' _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. . 17887 2 Alexander Spring . M. . 17887 3 Richard Cunningham . P. . 17887 4 Markus Germann . W. . 17887 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' . 17887 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Alpha anomeric adenosine' . 17887 'DNA damage' . 17887 'DNA duplex' . 17887 'DNA perturbation' . 17887 'DNA repair' . 17887 'Endonuclease IV' . 17887 'Enzyme modulation' . 17887 'Enzyme recognition' . 17887 'Flanking sequence effects' . 17887 'Helical axis kink' . 17887 'Minor groove distortion' . 17887 'Nucleic acid structure' . 17887 'Solution NMR' . 17887 'Structural distortion' . 17887 'Structural perturbation' . 17887 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17887 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 56 17887 '1H chemical shifts' 171 17887 '31P chemical shifts' 18 17887 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 . . 2012-02-14 2011-08-27 update BMRB 'update entry citation' 17887 1 . . 2012-01-18 2011-08-27 original author 'original release' 17887 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LIB 'BMRB Entry Tracking System' 17887 stop_ save_ ############### # Citations # ############### save_Johnson_et_al. _Citation.Sf_category citations _Citation.Sf_framecode Johnson_et_al. _Citation.Entry_ID 17887 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22227386 _Citation.Full_citation . _Citation.Title 'DNA Sequence Context Conceals -Anomeric Lesions.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 416 _Citation.Journal_issue 3 _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 425 _Citation.Page_last 437 _Citation.Year 2012 _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. . 17887 1 2 Alexander Spring . M. . 17887 1 3 Sunil Desai . . . 17887 1 4 Richard Cunningham . P. . 17887 1 5 Markus Germann . W. . 17887 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17887 _Assembly.ID 1 _Assembly.Name 'alpha anomeric lesion' _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_1 1 $DNA_chain_1 A . yes native no no . . . 17887 1 2 DNA_chain_2 2 $DNA_chain_2 B . yes native no no . . . 17887 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_chain_1 _Entity.Sf_category entity _Entity.Sf_framecode DNA_chain_1 _Entity.Entry_ID 17887 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*GP*TP*CP*CP*ADA*GP*GP*AP*CP*G)-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 GTCCXGGACG _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 10 _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 2756.833 _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 . DG . 17887 1 2 . DT . 17887 1 3 . DC . 17887 1 4 . DC . 17887 1 5 . A3A . 17887 1 6 . DG . 17887 1 7 . DG . 17887 1 8 . DA . 17887 1 9 . DC . 17887 1 10 . DG . 17887 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 17887 1 . DT 2 2 17887 1 . DC 3 3 17887 1 . DC 4 4 17887 1 . A3A 5 5 17887 1 . DG 6 6 17887 1 . DG 7 7 17887 1 . DA 8 8 17887 1 . DC 9 9 17887 1 . DG 10 10 17887 1 stop_ save_ save_DNA_chain_2 _Entity.Sf_category entity _Entity.Sf_framecode DNA_chain_2 _Entity.Entry_ID 17887 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*GP*TP*CP*CP*TP*GP*GP*AP*C)-3')_ _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CGTCCTGGAC _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 10 _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 3021.004 _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 . DC . 17887 2 2 . DG . 17887 2 3 . DT . 17887 2 4 . DC . 17887 2 5 . DC . 17887 2 6 . DT . 17887 2 7 . DG . 17887 2 8 . DG . 17887 2 9 . DA . 17887 2 10 . DC . 17887 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 . DC 1 1 17887 2 . DG 2 2 17887 2 . DT 3 3 17887 2 . DC 4 4 17887 2 . DC 5 5 17887 2 . DT 6 6 17887 2 . DG 7 7 17887 2 . DG 8 8 17887 2 . DA 9 9 17887 2 . DC 10 10 17887 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 17887 _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_1 . . synthesized . n/a . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17887 1 2 2 $DNA_chain_2 . . synthesized . n/a . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17887 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 17887 _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_1 . 'chemical synthesis' n/a . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17887 1 2 2 $DNA_chain_2 . 'chemical synthesis' n/a . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17887 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_A3A _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A3A _Chem_comp.Entry_ID 17887 _Chem_comp.ID A3A _Chem_comp.Provenance . _Chem_comp.Name 2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code A3A _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2004-01-13 _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 A3A _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H14 N5 O6 P' _Chem_comp.Formula_weight 331.222 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1S0T _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 Tue Sep 27 14:34:21 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(O3)COP(=O)(O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17887 A3A c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17887 A3A InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7-/m0/s1 InChI InChI 1.03 17887 A3A KHWCHTKSEGGWEX-XVMARJQXSA-N InChIKey InChI 1.03 17887 A3A Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 SMILES_CANONICAL CACTVS 3.341 17887 A3A Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 SMILES CACTVS 3.341 17887 A3A O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O SMILES ACDLabs 10.04 17887 A3A 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-5'-adenylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 17887 A3A '[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17887 A3A 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 C8A . C8A . . C . . N 0 . . . . yes no . . . . 5.903 . 1.463 . 1.322 . -1.786 -1.140 -2.636 1 . 17887 A3A N9A . N9A . . N . . N 0 . . . . yes no . . . . 5.175 . 1.605 . 0.177 . -1.339 -1.685 -1.458 2 . 17887 A3A C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.859 . 1.627 . 0.567 . -2.447 -1.967 -0.707 3 . 17887 A3A C5A . C5A . . C . . N 0 . . . . yes no . . . . 3.875 . 1.565 . 1.933 . -3.525 -1.572 -1.482 4 . 17887 A3A N7A . N7A . . N . . N 0 . . . . yes no . . . . 5.187 . 1.468 . 2.416 . -3.099 -1.059 -2.681 5 . 17887 A3A N3A . N3A . . N . . N 0 . . . . yes no . . . . 2.766 . 1.690 . -0.240 . -2.484 -2.511 0.519 6 . 17887 A3A C2A . C2A . . C . . N 0 . . . . yes no . . . . 1.634 . 1.668 . 0.464 . -3.762 -2.639 0.940 7 . 17887 A3A N1A . N1A . . N . . N 0 . . . . yes no . . . . 1.483 . 1.626 . 1.788 . -4.906 -2.300 0.298 8 . 17887 A3A C6A . C6A . . C . . N 0 . . . . yes no . . . . 2.598 . 1.586 . 2.535 . -4.792 -1.755 -0.938 9 . 17887 A3A N6A . N6A . . N . . N 0 . . . . no no . . . . 2.427 . 1.540 . 3.844 . -5.942 -1.382 -1.654 10 . 17887 A3A P . P . . P . . N 0 . . . . no no . . . . 8.057 . 3.757 . -5.175 . 4.679 -4.193 -2.336 11 . 17887 A3A OP1 . OP1 . . O . . N 0 . . . . no no . . . . 9.333 . 4.493 . -5.031 . 4.860 -5.343 -3.283 12 . 17887 A3A OP2 . OP2 . . O . . N 0 . . . . no no . . . . 7.855 . 2.863 . -6.335 . 4.448 -4.601 -0.789 13 . 17887 A3A O6' . O6' . . O . . N 0 . . . . no no . . . . 7.821 . 2.885 . -3.832 . 3.427 -3.224 -2.669 14 . 17887 A3A C5' . C5' . . C . . N 0 . . . . no no . . . . 8.362 . 3.272 . -2.582 . 3.188 -2.113 -1.820 15 . 17887 A3A C4' . C4' . . C . . R 0 . . . . no no . . . . 7.924 . 2.396 . -1.411 . 1.967 -1.357 -2.330 16 . 17887 A3A O5' . O5' . . O . . N 0 . . . . no no . . . . 6.695 . 2.912 . -0.970 . 0.831 -2.238 -2.256 17 . 17887 A3A C3' . C3' . . C . . S 0 . . . . no no . . . . 7.754 . 0.916 . -1.767 . 1.620 -0.148 -1.475 18 . 17887 A3A O3' . O3' . . O . . N 0 . . . . no no . . . . 8.171 . 0.100 . -0.697 . 0.890 0.784 -2.268 19 . 17887 A3A C2' . C2' . . C . . N 0 . . . . no no . . . . 6.253 . 0.801 . -1.985 . 0.719 -0.720 -0.404 20 . 17887 A3A C1' . C1' . . C . . S 0 . . . . no no . . . . 5.689 . 1.952 . -1.155 . 0.060 -1.915 -1.087 21 . 17887 A3A O1 . O1 . . O . . N 0 . . . . no no . . . . . . . . . . 5.924 -3.163 -2.267 22 . 17887 A3A H8A . H8A . . H . . N 0 . . . . no no . . . . 6.982 . 1.389 . 1.263 . -1.108 -0.824 -3.417 23 . 17887 A3A H2A . H2A . . H . . N 0 . . . . no no . . . . 0.727 . 1.648 . -0.122 . -3.890 -3.071 1.926 24 . 17887 A3A HN61 . HN61 . . H . . N 0 . . . . no no . . . . 1.477 . 1.491 . 4.212 . -6.416 -2.064 -2.216 25 . 17887 A3A HN62 . HN62 . . H . . N 0 . . . . no no . . . . 3.236 . 1.452 . 4.432 . -6.221 -0.420 -1.671 26 . 17887 A3A H2P . H2P . . H . . N 0 . . . . no no . . . . 7.036 . 2.390 . -6.427 . 5.055 -5.250 -0.373 27 . 17887 A3A H5' . H5' . . H . . N 0 . . . . no no . . . . 8.127 . 4.316 . -2.371 . 3.013 -2.474 -0.803 28 . 17887 A3A H5'' . H5'' . . H . . N 0 . . . . no no . . . . 9.421 . 3.158 . -2.644 . 4.067 -1.464 -1.828 29 . 17887 A3A H4' . H4' . . H . . N 0 . . . . no no . . . . 8.630 . 2.480 . -0.580 . 2.118 -1.093 -3.382 30 . 17887 A3A H3' . H3' . . H . . N 0 . . . . no no . . . . 8.313 . 0.662 . -2.671 . 2.494 0.373 -1.074 31 . 17887 A3A H1 . H1 . . H . . N 0 . . . . no no . . . . 8.065 . -0.817 . -0.917 . 1.209 0.697 -3.183 32 . 17887 A3A H2' . H2' . . H . . N 0 . . . . no no . . . . 6.020 . 0.954 . -3.038 . 1.335 -1.087 0.426 33 . 17887 A3A H2'' . H2'' . . H . . N 0 . . . . no no . . . . 5.873 . -0.161 . -1.652 . -0.002 -0.000 -0.004 34 . 17887 A3A H1' . H1' . . H . . N 0 . . . . no no . . . . 4.910 . 2.435 . -1.700 . 0.033 -2.787 -0.427 35 . 17887 A3A HO1 . HO1 . . H . . N 0 . . . . no no . . . . -0.819 . -0.472 . -0.092 . 6.831 -3.521 -2.166 36 . 17887 A3A 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 C8A N9A yes N 1 . 17887 A3A 2 . DOUB C8A N7A yes N 2 . 17887 A3A 3 . SING C8A H8A no N 3 . 17887 A3A 4 . SING N9A C4A yes N 4 . 17887 A3A 5 . SING N9A C1' no N 5 . 17887 A3A 6 . DOUB C4A C5A yes N 6 . 17887 A3A 7 . SING C4A N3A yes N 7 . 17887 A3A 8 . SING C5A N7A yes N 8 . 17887 A3A 9 . SING C5A C6A yes N 9 . 17887 A3A 10 . DOUB N3A C2A yes N 10 . 17887 A3A 11 . SING C2A N1A yes N 11 . 17887 A3A 12 . SING C2A H2A no N 12 . 17887 A3A 13 . DOUB N1A C6A yes N 13 . 17887 A3A 14 . SING C6A N6A no N 14 . 17887 A3A 15 . SING N6A HN61 no N 15 . 17887 A3A 16 . SING N6A HN62 no N 16 . 17887 A3A 17 . DOUB P OP1 no N 17 . 17887 A3A 18 . SING P OP2 no N 18 . 17887 A3A 19 . SING P O6' no N 19 . 17887 A3A 20 . SING P O1 no N 20 . 17887 A3A 21 . SING OP2 H2P no N 21 . 17887 A3A 22 . SING O6' C5' no N 22 . 17887 A3A 23 . SING C5' C4' no N 23 . 17887 A3A 24 . SING C5' H5' no N 24 . 17887 A3A 25 . SING C5' H5'' no N 25 . 17887 A3A 26 . SING C4' O5' no N 26 . 17887 A3A 27 . SING C4' C3' no N 27 . 17887 A3A 28 . SING C4' H4' no N 28 . 17887 A3A 29 . SING O5' C1' no N 29 . 17887 A3A 30 . SING C3' O3' no N 30 . 17887 A3A 31 . SING C3' C2' no N 31 . 17887 A3A 32 . SING C3' H3' no N 32 . 17887 A3A 33 . SING O3' H1 no N 33 . 17887 A3A 34 . SING C2' C1' no N 34 . 17887 A3A 35 . SING C2' H2' no N 35 . 17887 A3A 36 . SING C2' H2'' no N 36 . 17887 A3A 37 . SING C1' H1' no N 37 . 17887 A3A 38 . SING O1 HO1 no N 38 . 17887 A3A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_water_sample _Sample.Sf_category sample _Sample.Sf_framecode water_sample _Sample.Entry_ID 17887 _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_1 'natural abundance' . . 1 $DNA_chain_1 . . 0.75 . . mM . . . . 17887 1 2 DNA_chain_2 'natural abundance' . . 2 $DNA_chain_2 . . 0.75 . . mM . . . . 17887 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17887 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17887 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17887 1 6 DSS 'natural abundance' . . . . . . 0.2 . . uM . . . . 17887 1 7 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 17887 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17887 1 stop_ save_ save_D2O_sample _Sample.Sf_category sample _Sample.Sf_framecode D2O_sample _Sample.Entry_ID 17887 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA_chain_1 'natural abundance' . . 1 $DNA_chain_1 . . 0.75 . . mM . . . . 17887 2 2 DNA_chain_2 'natural abundance' . . 2 $DNA_chain_2 . . 0.75 . . mM . . . . 17887 2 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17887 2 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17887 2 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17887 2 6 DSS 'natural abundance' . . . . . . 0.2 . . uM . . . . 17887 2 7 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 17887 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 17887 _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 17887 1 pH 6.65 . pH 17887 1 pressure 1 . atm 17887 1 temperature 276 . K 17887 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 17887 _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 17887 2 pH* 7.05 . pH 17887 2 pressure 1 . atm 17887 2 temperature 298 . K 17887 2 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17887 _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' . . 17887 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17887 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17887 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17887 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17887 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17887 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17887 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17887 3 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 17887 _Software.ID 4 _Software.Name CORMA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Thomas James' . . 17887 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17887 4 stop_ save_ save_MARDGIRAS _Software.Sf_category software _Software.Sf_framecode MARDGIRAS _Software.Entry_ID 17887 _Software.ID 5 _Software.Name MARDGIRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Thomas James' . . 17887 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17887 5 stop_ save_ save_CURVES _Software.Sf_category software _Software.Sf_framecode CURVES _Software.Entry_ID 17887 _Software.ID 6 _Software.Name CURVES _Software.Version 5.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Heinz Sklenar' . . 17887 6 'Richard Lavery' . . 17887 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID analysis 17887 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 17887 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17887 _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 . . . 17887 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 17887 _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 '1-1 jump return' no . . . . . . . . . . 1 $water_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17887 1 2 '1D NOE' no . . . . . . . . . . 1 $water_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17887 1 3 '1-1 NOESY 2D 150 ms' no . . . . . . . . . . 1 $water_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17887 1 4 'Low Flip COSY' no . . . . . . . . . . 2 $D2O_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17887 1 5 TOCYS no . . . . . . . . . . 2 $D2O_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17887 1 6 '2D 1H 1H NOESY 75 ms' no . . . . . . . . . . 2 $D2O_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17887 1 7 '2D 1H 1H NOESY 125 ms' no . . . . . . . . . . 2 $D2O_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17887 1 8 '2D 1H-1H NOESY 250 ms' no . . . . . . . . . . 2 $D2O_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17887 1 9 'Constant Time COSY' no . . . . . . . . . . 2 $D2O_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17887 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $D2O_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17887 1 11 '2D 1H-31P CORR' no . . . . . . . . . . 2 $D2O_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17887 1 12 '1D 31P' no . . . . . . . . . . 2 $D2O_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17887 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 17887 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; 13C referenced indirectly to 1H 31P referenced to 85% H3PO4 in external tube ; 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 C 13 DSS protons . . . . ppm 0 external indirect 0.251449530 . . . . . . . . . 17887 1 H 1 DSS protons . . . . ppm 0 internal direct 1.000000000 . . . . . . . . . 17887 1 P 31 DSS '85% H3PO4' . . . . ppm 0 external direct 1.000000000 . . . . . . . . . 17887 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_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17887 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 1 '1-1 jump return' . . . 17887 1 5 TOCYS . . . 17887 1 6 '2D 1H 1H NOESY 75 ms' . . . 17887 1 7 '2D 1H 1H NOESY 125 ms' . . . 17887 1 8 '2D 1H-1H NOESY 250 ms' . . . 17887 1 12 '1D 31P' . . . 17887 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 DG H1 H 1 12.923 . . 1 . . . . 1 G H1 . 17887 1 2 . 1 1 1 1 DG H3' H 1 4.817 0.003 36 1 . . . . 1 G H3' . 17887 1 3 . 1 1 1 1 DG H4' H 1 4.236 0.002 4 1 . . . . 1 G H4' . 17887 1 4 . 1 1 1 1 DG H5' H 1 3.839 0.000 4 1 . . . . 1 G H5' . 17887 1 5 . 1 1 1 1 DG H5'' H 1 3.787 0.000 4 1 . . . . 1 G H5'' . 17887 1 6 . 1 1 1 1 DG H8 H 1 7.981 0.002 46 1 . . . . 1 G H8 . 17887 1 7 . 1 1 1 1 DG C1' C 13 86.500 . . 1 . . . . 1 G C1' . 17887 1 8 . 1 1 1 1 DG C3' C 13 77.600 . . 1 . . . . 1 G C3' . 17887 1 9 . 1 1 2 2 DT H1' H 1 6.195 0.002 47 1 . . . . 2 T H1' . 17887 1 10 . 1 1 2 2 DT H2' H 1 2.320 0.002 33 1 . . . . 2 T H2' . 17887 1 11 . 1 1 2 2 DT H2'' H 1 2.620 0.003 30 1 . . . . 2 T H2'' . 17887 1 12 . 1 1 2 2 DT H3 H 1 13.957 . . 1 . . . . 2 T H3 . 17887 1 13 . 1 1 2 2 DT H3' H 1 4.933 0.002 35 1 . . . . 2 T H3' . 17887 1 14 . 1 1 2 2 DT H4' H 1 4.333 0.002 29 1 . . . . 2 T H4' . 17887 1 15 . 1 1 2 2 DT H5' H 1 4.176 0.000 4 1 . . . . 2 T H5' . 17887 1 16 . 1 1 2 2 DT H5'' H 1 4.183 0.000 4 1 . . . . 2 T H5'' . 17887 1 17 . 1 1 2 2 DT H6 H 1 7.526 0.002 80 1 . . . . 2 T H6 . 17887 1 18 . 1 1 2 2 DT H71 H 1 1.352 0.002 47 1 . . . . 2 T H7 . 17887 1 19 . 1 1 2 2 DT H72 H 1 1.352 0.002 47 1 . . . . 2 T H7 . 17887 1 20 . 1 1 2 2 DT H73 H 1 1.352 0.002 47 1 . . . . 2 T H7 . 17887 1 21 . 1 1 2 2 DT C1' C 13 86.240 . . 1 . . . . 2 T C1' . 17887 1 22 . 1 1 2 2 DT C3' C 13 78.780 . . 1 . . . . 2 T C3' . 17887 1 23 . 1 1 2 2 DT C6 C 13 139.08 . . 1 . . . . 2 T C6 . 17887 1 24 . 1 1 2 2 DT P P 31 -0.460 . . 1 . . . . 2 T P . 17887 1 25 . 1 1 3 3 DC H1' H 1 6.036 0.004 26 1 . . . . 3 C H1' . 17887 1 26 . 1 1 3 3 DC H2' H 1 2.300 0.001 24 1 . . . . 3 C H2' . 17887 1 27 . 1 1 3 3 DC H2'' H 1 2.578 0.004 24 1 . . . . 3 C H2'' . 17887 1 28 . 1 1 3 3 DC H3' H 1 4.841 0.003 24 1 . . . . 3 C H3' . 17887 1 29 . 1 1 3 3 DC H5 H 1 5.682 0.002 28 1 . . . . 3 C H5 . 17887 1 30 . 1 1 3 3 DC H6 H 1 7.626 0.004 54 1 . . . . 3 C H6 . 17887 1 31 . 1 1 3 3 DC C1' C 13 86.610 . . 1 . . . . 3 C C1' . 17887 1 32 . 1 1 3 3 DC C3' C 13 76.700 . . 1 . . . . 3 C C3' . 17887 1 33 . 1 1 3 3 DC P P 31 -0.245 . . 1 . . . . 3 C P . 17887 1 34 . 1 1 4 4 DC H1' H 1 6.070 0.003 42 1 . . . . 4 C H1' . 17887 1 35 . 1 1 4 4 DC H2' H 1 2.415 0.003 36 1 . . . . 4 C H2' . 17887 1 36 . 1 1 4 4 DC H2'' H 1 2.543 0.006 24 1 . . . . 4 C H2'' . 17887 1 37 . 1 1 4 4 DC H3' H 1 4.881 0.004 34 1 . . . . 4 C H3' . 17887 1 38 . 1 1 4 4 DC H4' H 1 4.206 0.001 16 1 . . . . 4 C H4' . 17887 1 39 . 1 1 4 4 DC H6 H 1 7.606 0.003 56 1 . . . . 4 C H6 . 17887 1 40 . 1 1 4 4 DC C1' C 13 86.610 . . 1 . . . . 4 C C1' . 17887 1 41 . 1 1 4 4 DC C3' C 13 76.650 . . 1 . . . . 4 C C3' . 17887 1 42 . 1 1 4 4 DC P P 31 -0.065 . . 1 . . . . 4 C P . 17887 1 43 . 1 1 5 5 A3A C1' C 13 88.580 . . 1 . . . . 5 X C1' . 17887 1 44 . 1 1 5 5 A3A C3' C 13 78.110 . . 1 . . . . 5 X C3' . 17887 1 45 . 1 1 5 5 A3A C8A C 13 141.36 . . 1 . . . . 5 X C8 . 17887 1 46 . 1 1 5 5 A3A H1' H 1 5.937 0.002 54 1 . . . . 5 X H1' . 17887 1 47 . 1 1 5 5 A3A H2' H 1 2.654 0.125 24 1 . . . . 5 X H2' . 17887 1 48 . 1 1 5 5 A3A H2'' H 1 2.564 0.128 24 1 . . . . 5 X H2'' . 17887 1 49 . 1 1 5 5 A3A H3' H 1 5.017 0.002 30 1 . . . . 5 X H3' . 17887 1 50 . 1 1 5 5 A3A H4' H 1 4.949 0.001 11 1 . . . . 5 X H4' . 17887 1 51 . 1 1 5 5 A3A H5' H 1 4.140 0.000 4 1 . . . . 5 X H5' . 17887 1 52 . 1 1 5 5 A3A H5'' H 1 4.128 0.000 4 1 . . . . 5 X H5'' . 17887 1 53 . 1 1 5 5 A3A H8A H 1 7.901 0.002 85 1 . . . . 5 X H8 . 17887 1 54 . 1 1 5 5 A3A P P 31 0.186 . . 1 . . . . 5 X P . 17887 1 55 . 1 1 6 6 DG H1 H 1 12.880 . . 1 . . . . 6 G H1 . 17887 1 56 . 1 1 6 6 DG H1' H 1 5.675 0.003 37 1 . . . . 6 G H1' . 17887 1 57 . 1 1 6 6 DG H2' H 1 2.350 0.003 31 1 . . . . 6 G H2' . 17887 1 58 . 1 1 6 6 DG H2'' H 1 2.703 0.003 28 1 . . . . 6 G H2'' . 17887 1 59 . 1 1 6 6 DG H3' H 1 4.877 0.002 36 1 . . . . 6 G H3' . 17887 1 60 . 1 1 6 6 DG H4' H 1 4.304 0.002 25 1 . . . . 6 G H4' . 17887 1 61 . 1 1 6 6 DG H5' H 1 4.091 0.000 8 1 . . . . 6 G H5' . 17887 1 62 . 1 1 6 6 DG H5'' H 1 4.096 0.000 8 1 . . . . 6 G H5'' . 17887 1 63 . 1 1 6 6 DG H8 H 1 7.261 0.002 79 1 . . . . 6 G H8 . 17887 1 64 . 1 1 6 6 DG C1' C 13 85.120 . . 1 . . . . 6 G C1' . 17887 1 65 . 1 1 6 6 DG C3' C 13 79.720 . . 1 . . . . 6 G C3' . 17887 1 66 . 1 1 6 6 DG C8 C 13 137.91 . . 1 . . . . 6 G C8 . 17887 1 67 . 1 1 6 6 DG P P 31 1.123 . . 1 . . . . 6 G P . 17887 1 68 . 1 1 7 7 DG H1 H 1 12.809 . . 1 . . . . 7 G H1 . 17887 1 69 . 1 1 7 7 DG H1' H 1 5.544 0.008 36 1 . . . . 7 G H1' . 17887 1 70 . 1 1 7 7 DG H2' H 1 2.516 0.003 24 1 . . . . 7 G H2' . 17887 1 71 . 1 1 7 7 DG H2'' H 1 2.691 0.002 24 1 . . . . 7 G H2'' . 17887 1 72 . 1 1 7 7 DG H3' H 1 4.949 0.002 29 1 . . . . 7 G H3' . 17887 1 73 . 1 1 7 7 DG H4' H 1 4.322 0.003 25 1 . . . . 7 G H4' . 17887 1 74 . 1 1 7 7 DG H5' H 1 4.142 0.000 4 1 . . . . 7 G H5' . 17887 1 75 . 1 1 7 7 DG H5'' H 1 4.109 0.000 4 1 . . . . 7 G H5'' . 17887 1 76 . 1 1 7 7 DG H8 H 1 7.564 0.002 74 1 . . . . 7 G H8 . 17887 1 77 . 1 1 7 7 DG C1' C 13 83.960 . . 1 . . . . 7 G C1' . 17887 1 78 . 1 1 7 7 DG C3' C 13 78.400 . . 1 . . . . 7 G C3' . 17887 1 79 . 1 1 7 7 DG C8 C 13 137.39 . . 1 . . . . 7 G C8 . 17887 1 80 . 1 1 7 7 DG P P 31 -0.440 . . 1 . . . . 7 G P . 17887 1 81 . 1 1 8 8 DA H1' H 1 6.217 0.002 62 1 . . . . 8 A H1' . 17887 1 82 . 1 1 8 8 DA H2 H 1 7.932 0.002 20 1 . . . . 8 A H2 . 17887 1 83 . 1 1 8 8 DA H2' H 1 2.605 0.003 39 1 . . . . 8 A H2' . 17887 1 84 . 1 1 8 8 DA H2'' H 1 2.864 0.002 39 1 . . . . 8 A H2'' . 17887 1 85 . 1 1 8 8 DA H3' H 1 5.017 0.002 36 1 . . . . 8 A H3' . 17887 1 86 . 1 1 8 8 DA H4' H 1 4.447 0.002 30 1 . . . . 8 A H4' . 17887 1 87 . 1 1 8 8 DA H5' H 1 4.201 0.000 4 1 . . . . 8 A H5' . 17887 1 88 . 1 1 8 8 DA H5'' H 1 4.168 0.000 4 1 . . . . 8 A H5'' . 17887 1 89 . 1 1 8 8 DA H8 H 1 8.144 0.002 86 1 . . . . 8 A H8 . 17887 1 90 . 1 1 8 8 DA C1' C 13 85.120 . . 1 . . . . 8 A C1' . 17887 1 91 . 1 1 8 8 DA C3' C 13 78.110 . . 1 . . . . 8 A C3' . 17887 1 92 . 1 1 8 8 DA C8 C 13 140.97 . . 1 . . . . 8 A C8 . 17887 1 93 . 1 1 8 8 DA P P 31 -0.242 . . 1 . . . . 8 A P . 17887 1 94 . 1 1 9 9 DC H1' H 1 5.668 0.002 48 1 . . . . 9 C H1' . 17887 1 95 . 1 1 9 9 DC H2' H 1 1.854 0.002 39 1 . . . . 9 C H2' . 17887 1 96 . 1 1 9 9 DC H2'' H 1 2.283 0.003 21 1 . . . . 9 C H2'' . 17887 1 97 . 1 1 9 9 DC H3' H 1 4.797 0.002 27 1 . . . . 9 C H3' . 17887 1 98 . 1 1 9 9 DC H4' H 1 4.120 0.002 27 1 . . . . 9 C H4' . 17887 1 99 . 1 1 9 9 DC H5 H 1 5.269 0.002 38 1 . . . . 9 C H5 . 17887 1 100 . 1 1 9 9 DC H5' H 1 4.225 0.000 4 1 . . . . 9 C H5' . 17887 1 101 . 1 1 9 9 DC H5'' H 1 4.218 0.000 4 1 . . . . 9 C H5'' . 17887 1 102 . 1 1 9 9 DC H6 H 1 7.220 0.002 82 1 . . . . 9 C H6 . 17887 1 103 . 1 1 9 9 DC C1' C 13 85.530 . . 1 . . . . 9 C C1' . 17887 1 104 . 1 1 9 9 DC C3' C 13 76.050 . . 1 . . . . 9 C C3' . 17887 1 105 . 1 1 9 9 DC C6 C 13 142.29 . . 1 . . . . 9 C C6 . 17887 1 106 . 1 1 9 9 DC P P 31 -0.334 . . 1 . . . . 9 C P . 17887 1 107 . 1 1 10 10 DG H1 H 1 13.076 . . 1 . . . . 10 G H1 . 17887 1 108 . 1 1 10 10 DG H1' H 1 6.153 0.002 32 1 . . . . 10 G H1' . 17887 1 109 . 1 1 10 10 DG H2' H 1 2.582 0.002 21 1 . . . . 10 G H2' . 17887 1 110 . 1 1 10 10 DG H2'' H 1 2.360 0.002 21 1 . . . . 10 G H2'' . 17887 1 111 . 1 1 10 10 DG H3' H 1 4.655 0.002 30 1 . . . . 10 G H3' . 17887 1 112 . 1 1 10 10 DG H4' H 1 4.175 0.002 20 1 . . . . 10 G H4' . 17887 1 113 . 1 1 10 10 DG H5' H 1 4.125 0.000 4 1 . . . . 10 G H5' . 17887 1 114 . 1 1 10 10 DG H5'' H 1 4.084 0.000 4 1 . . . . 10 G H5'' . 17887 1 115 . 1 1 10 10 DG H8 H 1 7.888 0.003 70 1 . . . . 10 G H8 . 17887 1 116 . 1 1 10 10 DG C1' C 13 84.860 . . 1 . . . . 10 G C1' . 17887 1 117 . 1 1 10 10 DG C3' C 13 73.400 . . 1 . . . . 10 G C3' . 17887 1 118 . 1 1 10 10 DG C8 C 13 139.21 . . 1 . . . . 10 G C8 . 17887 1 119 . 2 2 1 1 DC H1' H 1 5.795 0.002 38 1 . . . B 11 DC H1' . 17887 1 120 . 2 2 1 1 DC H2' H 1 2.074 0.002 28 1 . . . B 11 DC H2' . 17887 1 121 . 2 2 1 1 DC H2'' H 1 2.463 0.002 27 1 . . . B 11 DC H2'' . 17887 1 122 . 2 2 1 1 DC H3' H 1 4.716 0.002 35 1 . . . B 11 DC H3' . 17887 1 123 . 2 2 1 1 DC H4' H 1 4.080 0.002 9 1 . . . B 11 DC H4' . 17887 1 124 . 2 2 1 1 DC H5 H 1 5.917 0.004 11 1 . . . B 11 DC H5 . 17887 1 125 . 2 2 1 1 DC H6 H 1 7.668 0.003 32 1 . . . B 11 DC H6 . 17887 1 126 . 2 2 1 1 DC C1' C 13 88.010 . . 1 . . . B 11 DC C1' . 17887 1 127 . 2 2 1 1 DC C3' C 13 77.750 . . 1 . . . B 11 DC C3' . 17887 1 128 . 2 2 1 1 DC C6 C 13 143.29 . . 1 . . . B 11 DC C6 . 17887 1 129 . 2 2 1 1 DC P P 31 -0.027 . . 1 . . . B 11 DC P . 17887 1 130 . 2 2 2 2 DG H1 H 1 12.923 . . 1 . . . B 12 DG H1 . 17887 1 131 . 2 2 2 2 DG H1' H 1 6.045 0.007 41 1 . . . B 12 DG H1' . 17887 1 132 . 2 2 2 2 DG H2' H 1 2.717 0.004 38 1 . . . B 12 DG H2' . 17887 1 133 . 2 2 2 2 DG H2'' H 1 2.849 0.003 38 1 . . . B 12 DG H2'' . 17887 1 134 . 2 2 2 2 DG H3' H 1 4.994 0.003 40 1 . . . B 12 DG H3' . 17887 1 135 . 2 2 2 2 DG H4' H 1 4.395 0.003 29 1 . . . B 12 DG H4' . 17887 1 136 . 2 2 2 2 DG H5' H 1 4.039 0.000 4 1 . . . B 12 DG H5' . 17887 1 137 . 2 2 2 2 DG H5'' H 1 4.124 0.000 4 1 . . . B 12 DG H5'' . 17887 1 138 . 2 2 2 2 DG H8 H 1 8.004 0.003 77 1 . . . B 12 DG H8 . 17887 1 139 . 2 2 2 2 DG C1' C 13 84.690 . . 1 . . . B 12 DG C1' . 17887 1 140 . 2 2 2 2 DG C3' C 13 79.720 . . 1 . . . B 12 DG C3' . 17887 1 141 . 2 2 2 2 DG C8 C 13 138.42 . . 1 . . . B 12 DG C8 . 17887 1 142 . 2 2 2 2 DG P P 31 -0.510 . . 1 . . . B 12 DG P . 17887 1 143 . 2 2 3 3 DT H1' H 1 6.096 0.003 42 1 . . . B 13 DT H1' . 17887 1 144 . 2 2 3 3 DT H2' H 1 2.242 0.004 36 1 . . . B 13 DT H2' . 17887 1 145 . 2 2 3 3 DT H2'' H 1 2.578 0.002 31 1 . . . B 13 DT H2'' . 17887 1 146 . 2 2 3 3 DT H3 H 1 13.758 . . 1 . . . B 13 DT H3 . 17887 1 147 . 2 2 3 3 DT H3' H 1 4.901 0.002 33 1 . . . B 13 DT H3' . 17887 1 148 . 2 2 3 3 DT H4' H 1 4.281 0.003 27 1 . . . B 13 DT H4' . 17887 1 149 . 2 2 3 3 DT H5' H 1 4.249 0.000 4 1 . . . B 13 DT H5' . 17887 1 150 . 2 2 3 3 DT H5'' H 1 4.194 0.000 4 1 . . . B 13 DT H5'' . 17887 1 151 . 2 2 3 3 DT H6 H 1 7.321 0.003 86 1 . . . B 13 DT H6 . 17887 1 152 . 2 2 3 3 DT H71 H 1 1.451 0.002 44 1 . . . B 13 DT H7 . 17887 1 153 . 2 2 3 3 DT H72 H 1 1.451 0.002 44 1 . . . B 13 DT H7 . 17887 1 154 . 2 2 3 3 DT H73 H 1 1.451 0.002 44 1 . . . B 13 DT H7 . 17887 1 155 . 2 2 3 3 DT C1' C 13 85.630 . . 1 . . . B 13 DT C1' . 17887 1 156 . 2 2 3 3 DT C3' C 13 77.780 . . 1 . . . B 13 DT C3' . 17887 1 157 . 2 2 3 3 DT C6 C 13 142.77 . . 1 . . . B 13 DT C6 . 17887 1 158 . 2 2 3 3 DT P P 31 -0.878 . . 1 . . . B 13 DT P . 17887 1 159 . 2 2 4 4 DC H1' H 1 5.952 0.003 43 1 . . . B 14 DC H1' . 17887 1 160 . 2 2 4 4 DC H2' H 1 2.295 0.002 30 1 . . . B 14 DC H2' . 17887 1 161 . 2 2 4 4 DC H2'' H 1 2.500 0.003 24 1 . . . B 14 DC H2'' . 17887 1 162 . 2 2 4 4 DC H3' H 1 4.811 0.002 39 1 . . . B 14 DC H3' . 17887 1 163 . 2 2 4 4 DC H4' H 1 4.210 0.007 15 1 . . . B 14 DC H4' . 17887 1 164 . 2 2 4 4 DC H5 H 1 5.682 0.001 11 1 . . . B 14 DC H5 . 17887 1 165 . 2 2 4 4 DC H5' H 1 4.150 0.000 4 1 . . . B 14 DC H5' . 17887 1 166 . 2 2 4 4 DC H5'' H 1 4.190 0.000 4 1 . . . B 14 DC H5'' . 17887 1 167 . 2 2 4 4 DC H6 H 1 7.609 0.003 75 1 . . . B 14 DC H6 . 17887 1 168 . 2 2 4 4 DC C1' C 13 86.680 . . 1 . . . B 14 DC C1' . 17887 1 169 . 2 2 4 4 DC C3' C 13 76.420 . . 1 . . . B 14 DC C3' . 17887 1 170 . 2 2 4 4 DC P P 31 -0.586 . . 1 . . . B 14 DC P . 17887 1 171 . 2 2 5 5 DC H1' H 1 5.957 0.003 47 1 . . . B 15 DC H1' . 17887 1 172 . 2 2 5 5 DC H2' H 1 2.145 0.002 40 1 . . . B 15 DC H2' . 17887 1 173 . 2 2 5 5 DC H2'' H 1 2.587 0.002 26 1 . . . B 15 DC H2'' . 17887 1 174 . 2 2 5 5 DC H3' H 1 4.758 0.002 22 1 . . . B 15 DC H3' . 17887 1 175 . 2 2 5 5 DC H4' H 1 4.190 0.003 18 1 . . . B 15 DC H4' . 17887 1 176 . 2 2 5 5 DC H5 H 1 5.560 0.003 44 1 . . . B 15 DC H5 . 17887 1 177 . 2 2 5 5 DC H5' H 1 4.124 0.000 4 1 . . . B 15 DC H5' . 17887 1 178 . 2 2 5 5 DC H5'' H 1 4.114 0.000 4 1 . . . B 15 DC H5'' . 17887 1 179 . 2 2 5 5 DC H6 H 1 7.539 0.002 80 1 . . . B 15 DC H6 . 17887 1 180 . 2 2 5 5 DC C1' C 13 86.910 . . 1 . . . B 15 DC C1' . 17887 1 181 . 2 2 5 5 DC C3' C 13 76.620 . . 1 . . . B 15 DC C3' . 17887 1 182 . 2 2 5 5 DC C6 C 13 142.78 . . 1 . . . B 15 DC C6 . 17887 1 183 . 2 2 5 5 DC P P 31 -0.358 . . 1 . . . B 15 DC P . 17887 1 184 . 2 2 6 6 DT H1' H 1 5.714 0.004 36 1 . . . B 16 DT H1' . 17887 1 185 . 2 2 6 6 DT H2' H 1 2.316 0.003 30 1 . . . B 16 DT H2' . 17887 1 186 . 2 2 6 6 DT H2'' H 1 2.514 0.002 27 1 . . . B 16 DT H2'' . 17887 1 187 . 2 2 6 6 DT H3 H 1 13.480 . . 1 . . . B 16 DT H3 . 17887 1 188 . 2 2 6 6 DT H3' H 1 4.845 0.001 33 1 . . . B 16 DT H3' . 17887 1 189 . 2 2 6 6 DT H4' H 1 4.202 0.002 15 1 . . . B 16 DT H4' . 17887 1 190 . 2 2 6 6 DT H5' H 1 4.110 0.000 4 1 . . . B 16 DT H5' . 17887 1 191 . 2 2 6 6 DT H5'' H 1 4.081 0.000 4 1 . . . B 16 DT H5'' . 17887 1 192 . 2 2 6 6 DT H6 H 1 7.390 0.002 82 1 . . . B 16 DT H6 . 17887 1 193 . 2 2 6 6 DT H71 H 1 1.623 0.002 35 1 . . . B 16 DT H7 . 17887 1 194 . 2 2 6 6 DT H72 H 1 1.623 0.002 35 1 . . . B 16 DT H7 . 17887 1 195 . 2 2 6 6 DT H73 H 1 1.623 0.002 35 1 . . . B 16 DT H7 . 17887 1 196 . 2 2 6 6 DT C1' C 13 85.810 . . 1 . . . B 16 DT C1' . 17887 1 197 . 2 2 6 6 DT C3' C 13 77.910 . . 1 . . . B 16 DT C3' . 17887 1 198 . 2 2 6 6 DT C6 C 13 137.98 . . 1 . . . B 16 DT C6 . 17887 1 199 . 2 2 6 6 DT P P 31 -0.826 . . 1 . . . B 16 DT P . 17887 1 200 . 2 2 7 7 DG H1 H 1 12.356 . . 1 . . . B 17 DG H1 . 17887 1 201 . 2 2 7 7 DG H1' H 1 5.745 0.007 36 1 . . . B 17 DG H1' . 17887 1 202 . 2 2 7 7 DG H2' H 1 2.491 0.003 27 1 . . . B 17 DG H2' . 17887 1 203 . 2 2 7 7 DG H2'' H 1 2.732 0.003 21 1 . . . B 17 DG H2'' . 17887 1 204 . 2 2 7 7 DG H3' H 1 4.947 0.002 31 1 . . . B 17 DG H3' . 17887 1 205 . 2 2 7 7 DG H4' H 1 4.315 0.002 17 1 . . . B 17 DG H4' . 17887 1 206 . 2 2 7 7 DG H5' H 1 4.155 0.000 4 1 . . . B 17 DG H5' . 17887 1 207 . 2 2 7 7 DG H5'' H 1 4.083 0.000 4 1 . . . B 17 DG H5'' . 17887 1 208 . 2 2 7 7 DG H8 H 1 7.660 0.002 70 1 . . . B 17 DG H8 . 17887 1 209 . 2 2 7 7 DG C1' C 13 84.890 . . 1 . . . B 17 DG C1' . 17887 1 210 . 2 2 7 7 DG C3' C 13 78.950 . . 1 . . . B 17 DG C3' . 17887 1 211 . 2 2 7 7 DG C8 C 13 138.00 . . 1 . . . B 17 DG C8 . 17887 1 212 . 2 2 7 7 DG P P 31 -0.648 . . 1 . . . B 17 DG P . 17887 1 213 . 2 2 8 8 DG H1 H 1 12.790 . . 1 . . . B 18 DG H1 . 17887 1 214 . 2 2 8 8 DG H1' H 1 5.579 0.004 36 1 . . . B 18 DG H1' . 17887 1 215 . 2 2 8 8 DG H2' H 1 2.564 0.001 30 1 . . . B 18 DG H2' . 17887 1 216 . 2 2 8 8 DG H2'' H 1 2.708 0.002 26 1 . . . B 18 DG H2'' . 17887 1 217 . 2 2 8 8 DG H3' H 1 4.962 0.002 37 1 . . . B 18 DG H3' . 17887 1 218 . 2 2 8 8 DG H4' H 1 4.332 0.003 27 1 . . . B 18 DG H4' . 17887 1 219 . 2 2 8 8 DG H5' H 1 4.150 0.000 4 1 . . . B 18 DG H5' . 17887 1 220 . 2 2 8 8 DG H5'' H 1 4.135 0.000 4 1 . . . B 18 DG H5'' . 17887 1 221 . 2 2 8 8 DG H8 H 1 7.645 0.004 70 1 . . . B 18 DG H8 . 17887 1 222 . 2 2 8 8 DG C1' C 13 84.020 . . 1 . . . B 18 DG C1' . 17887 1 223 . 2 2 8 8 DG C3' C 13 78.530 . . 1 . . . B 18 DG C3' . 17887 1 224 . 2 2 8 8 DG C8 C 13 137.44 . . 1 . . . B 18 DG C8 . 17887 1 225 . 2 2 8 8 DG P P 31 -0.720 . . 1 . . . B 18 DG P . 17887 1 226 . 2 2 9 9 DA H1' H 1 6.244 0.002 51 1 . . . B 19 DA H1' . 17887 1 227 . 2 2 9 9 DA H2 H 1 8.014 0.002 14 1 . . . B 19 DA H2 . 17887 1 228 . 2 2 9 9 DA H2' H 1 2.587 0.002 39 1 . . . B 19 DA H2' . 17887 1 229 . 2 2 9 9 DA H2'' H 1 2.870 0.004 33 1 . . . B 19 DA H2'' . 17887 1 230 . 2 2 9 9 DA H3' H 1 4.980 0.003 29 1 . . . B 19 DA H3' . 17887 1 231 . 2 2 9 9 DA H4' H 1 4.405 0.002 29 1 . . . B 19 DA H4' . 17887 1 232 . 2 2 9 9 DA H5' H 1 4.207 0.000 4 1 . . . B 19 DA H5' . 17887 1 233 . 2 2 9 9 DA H5'' H 1 4.198 0.000 4 1 . . . B 19 DA H5'' . 17887 1 234 . 2 2 9 9 DA H8 H 1 8.097 0.002 86 1 . . . B 19 DA H8 . 17887 1 235 . 2 2 9 9 DA C1' C 13 85.120 . . 1 . . . B 19 DA C1' . 17887 1 236 . 2 2 9 9 DA C3' C 13 77.980 . . 1 . . . B 19 DA C3' . 17887 1 237 . 2 2 9 9 DA C8 C 13 140.77 . . 1 . . . B 19 DA C8 . 17887 1 238 . 2 2 9 9 DA P P 31 -0.606 . . 1 . . . B 19 DA P . 17887 1 239 . 2 2 10 10 DC H1' H 1 6.059 0.003 37 1 . . . B 20 DC H1' . 17887 1 240 . 2 2 10 10 DC H2' H 1 2.083 0.029 24 1 . . . B 20 DC H2' . 17887 1 241 . 2 2 10 10 DC H2'' H 1 2.081 0.026 30 1 . . . B 20 DC H2'' . 17887 1 242 . 2 2 10 10 DC H3' H 1 4.459 0.002 24 1 . . . B 20 DC H3' . 17887 1 243 . 2 2 10 10 DC H4' H 1 3.999 0.002 23 1 . . . B 20 DC H4' . 17887 1 244 . 2 2 10 10 DC H5 H 1 5.311 0.002 38 1 . . . B 20 DC H5 . 17887 1 245 . 2 2 10 10 DC H5' H 1 4.052 0.000 4 1 . . . B 20 DC H5' . 17887 1 246 . 2 2 10 10 DC H5'' H 1 4.058 0.000 4 1 . . . B 20 DC H5'' . 17887 1 247 . 2 2 10 10 DC H6 H 1 7.305 0.003 74 1 . . . B 20 DC H6 . 17887 1 248 . 2 2 10 10 DC C1' C 13 86.130 . . 1 . . . B 20 DC C1' . 17887 1 249 . 2 2 10 10 DC C3' C 13 71.080 . . 1 . . . B 20 DC C3' . 17887 1 250 . 2 2 10 10 DC C6 C 13 138.54 . . 1 . . . B 20 DC C6 . 17887 1 251 . 2 2 10 10 DC P P 31 -0.616 . . 1 . . . B 20 DC P . 17887 1 stop_ save_