data_17746 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17746 _Entry.Title ; Oligonucleotide duplex contaning (5'S)-8,5'-cyclo-2'-deoxyguansine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-06-29 _Entry.Accession_date 2011-06-29 _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 _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 Hai Huang . . . 17746 2 Rajat Das . S. . 17746 3 Ashis Basu . . . 17746 4 Michael Stone . P. . 17746 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' . 17746 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID (5'S)-8,5'-cyclo-2'-deoxyguanosine . 17746 cyclo-dG . 17746 cyclopurine . 17746 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17746 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 160 17746 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 . . 2012-02-17 2011-06-29 update BMRB 'update entry citation' 17746 1 . . 2011-12-12 2011-06-29 original author 'original release' 17746 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LFA 'BMRB Entry Tracking System' 17746 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17746 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22103478 _Citation.Full_citation . _Citation.Title 'Structure of (5'S)-8,5'-cyclo-2'-deoxyguanosine in DNA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 133 _Citation.Journal_issue 50 _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 20357 _Citation.Page_last 20368 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hai Huang . . . 17746 1 2 Rajat Das . S. . 17746 1 3 Ashis Basu . K. . 17746 1 4 Michael Stone . P. . 17746 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17746 _Assembly.ID 1 _Assembly.Name '(5'S)-8,5'-Cyclo-2'-deoxyguanosine in DNA' _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_(5'-D(*GP*TP*GP*CP*TP*GP*TP*TP*TP*GP*T)-3') 1 $DNA_(5'-D(*GP*TP*GP*CP*TP*GP*TP*TP*TP*GP*T)-3') A . yes native no no . . . 17746 1 2 DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') 2 $DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') B . yes native no no . . . 17746 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*GP*TP*GP*CP*TP*GP*TP*TP*TP*GP*T)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*GP*TP*GP*CP*TP*GP*TP*TP*TP*GP*T)-3') _Entity.Entry_ID 17746 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*GP*TP*GP*CP*TP*GP*TP*TP*TP*GP*T)-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 GTGCXTGTTTGTA _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3386.234 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DG . 17746 1 2 2 DT . 17746 1 3 3 DG . 17746 1 4 4 DC . 17746 1 5 5 2LF . 17746 1 6 6 DT . 17746 1 7 7 DG . 17746 1 8 8 DT . 17746 1 9 9 DT . 17746 1 10 10 DT . 17746 1 11 11 DG . 17746 1 12 12 DT . 17746 1 13 13 DA . 17746 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 17746 1 . DT 2 2 17746 1 . DG 3 3 17746 1 . DC 4 4 17746 1 . 2LF 5 5 17746 1 . DT 6 6 17746 1 . DG 7 7 17746 1 . DT 8 8 17746 1 . DT 9 9 17746 1 . DT 10 10 17746 1 . DG 11 11 17746 1 . DT 12 12 17746 1 . DA 13 13 17746 1 stop_ save_ save_DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') _Entity.Entry_ID 17746 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*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 ACAAACACGCAC _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3609.425 _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 13 DA . 17746 2 2 14 DC . 17746 2 3 15 DA . 17746 2 4 16 DA . 17746 2 5 17 DA . 17746 2 6 18 DC . 17746 2 7 19 DA . 17746 2 8 20 DC . 17746 2 9 21 DG . 17746 2 10 22 DC . 17746 2 11 23 DA . 17746 2 12 24 DC . 17746 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 . DA 1 1 17746 2 . DC 2 2 17746 2 . DA 3 3 17746 2 . DA 4 4 17746 2 . DA 5 5 17746 2 . DC 6 6 17746 2 . DA 7 7 17746 2 . DC 8 8 17746 2 . DG 9 9 17746 2 . DC 10 10 17746 2 . DA 11 11 17746 2 . DC 12 12 17746 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 17746 _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_(5'-D(*GP*TP*GP*CP*TP*GP*TP*TP*TP*GP*T)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17746 1 2 2 $DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17746 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 17746 _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_(5'-D(*GP*TP*GP*CP*TP*GP*TP*TP*TP*GP*T)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17746 1 2 2 $DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17746 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2LF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2LF _Chem_comp.Entry_ID 17746 _Chem_comp.ID 2LF _Chem_comp.Provenance . _Chem_comp.Name '(6S,7S,8S,10R)-2-amino-8-hydroxy-4-oxo-3,6,7,8,9,10-hexahydro-4H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 2LF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2011-07-21 _Chem_comp.Modified_date 2011-07-21 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 2LF _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 N5 O7 P' _Chem_comp.Formula_weight 345.205 _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 2LFA _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jul 22 17:53:53 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 C1C(C2C(c3nc4c(n3C1O2)N=C(NC4=O)N)OP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.2 17746 2LF C1[C@@H]([C@H]2[C@H](c3nc4c(n3[C@@H]1O2)N=C(NC4=O)N)OP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 17746 2LF InChI=1S/C10H12N5O7P/c11-10-13-7-4(9(17)14-10)12-8-6(22-23(18,19)20)5-2(16)1-3(21-5)15(7)8/h2-3,5-6,16H,1H2,(H2,18,19,20)(H3,11,13,14,17)/t2-,3+,5-,6+/m0/s1 InChI InChI 1.03 17746 2LF NC1=Nc2n3[C@H]4C[C@H](O)[C@H](O4)[C@@H](O[P](O)(O)=O)c3nc2C(=O)N1 SMILES_CANONICAL CACTVS 3.370 17746 2LF NC1=Nc2n3[CH]4C[CH](O)[CH](O4)[CH](O[P](O)(O)=O)c3nc2C(=O)N1 SMILES CACTVS 3.370 17746 2LF O=P(O)(O)OC3c2nc1C(=O)NC(=Nc1n2C4OC3C(O)C4)N SMILES ACDLabs 12.01 17746 2LF WUVBJPHCDIFJHL-YELPUOMLSA-N InChIKey InChI 1.03 17746 2LF 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 '(6S,7S,8S,10R)-2-amino-8-hydroxy-4-oxo-3,6,7,8,9,10-hexahydro-4H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate' 'SYSTEMATIC NAME' ACDLabs 12.01 17746 2LF 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 . . . . -7.375 . -2.976 . 13.911 . -3.332 1.388 0.068 1 . 17746 2LF N1 . N1 . . N . . N 0 . . . . no no . . . . -0.405 . -5.834 . 17.082 . 4.255 1.419 0.247 2 . 17746 2LF C2 . C2 . . C . . N 0 . . . . no no . . . . -1.074 . -6.860 . 17.629 . 4.457 0.077 0.153 3 . 17746 2LF N2 . N2 . . N . . N 0 . . . . no no . . . . -0.393 . -7.663 . 18.387 . 5.739 -0.395 0.278 4 . 17746 2LF N3 . N3 . . N . . N 0 . . . . no no . . . . -2.364 . -7.099 . 17.483 . 3.488 -0.797 -0.052 5 . 17746 2LF C4 . C4 . . C . . N 0 . . . . yes no . . . . -2.958 . -6.171 . 16.699 . 2.234 -0.338 -0.175 6 . 17746 2LF C5 . C5 . . C . . N 0 . . . . yes no . . . . -2.399 . -5.076 . 16.084 . 1.961 1.046 -0.088 7 . 17746 2LF C6 . C6 . . C . . N 0 . . . . no no . . . . -0.983 . -4.887 . 16.270 . 3.016 1.964 0.139 8 . 17746 2LF O6 . O6 . . O . . N 0 . . . . no no . . . . -0.227 . -4.033 . 15.810 . 2.824 3.165 0.224 9 . 17746 2LF N7 . N7 . . N . . N 0 . . . . yes no . . . . -3.396 . -4.364 . 15.378 . 0.636 1.211 -0.252 10 . 17746 2LF C8 . C8 . . C . . N 0 . . . . yes no . . . . -4.485 . -5.049 . 15.627 . 0.083 0.052 -0.432 11 . 17746 2LF N9 . N9 . . N . . N 0 . . . . yes no . . . . -4.272 . -6.173 . 16.356 . 1.046 -0.932 -0.380 12 . 17746 2LF C1' . C1' . . C . . R 0 . . . . no no . . . . -5.320 . -7.094 . 16.795 . 0.695 -2.356 -0.531 13 . 17746 2LF OP3 . OP3 . . O . . N 0 . . . . no yes . . . . -8.426 . -4.000 . 13.729 . -4.503 0.704 -0.799 14 . 17746 2LF C2' . C2' . . C . . N 0 . . . . no no . . . . -6.004 . -6.496 . 18.004 . 0.130 -2.798 0.845 15 . 17746 2LF OP2 . OP2 . . O . . N 0 . . . . no no . . . . -7.758 . -1.569 . 14.148 . -3.936 1.913 1.465 16 . 17746 2LF C3' . C3' . . C . . S 0 . . . . no no . . . . -6.985 . -5.465 . 17.423 . -1.347 -2.346 0.797 17 . 17746 2LF O3' . O3' . . O . . N 0 . . . . no no . . . . -8.260 . -5.758 . 17.965 . -2.216 -3.457 1.028 18 . 17746 2LF C4' . C4' . . C . . S 0 . . . . no no . . . . -6.896 . -5.747 . 15.900 . -1.537 -1.799 -0.629 19 . 17746 2LF O4' . O4' . . O . . N 0 . . . . no no . . . . -6.352 . -7.070 . 15.822 . -0.452 -2.383 -1.421 20 . 17746 2LF C5' . C5' . . C . . S 0 . . . . no no . . . . -5.912 . -4.832 . 15.103 . -1.373 -0.269 -0.677 21 . 17746 2LF O5' . O5' . . O . . N 0 . . . . no no . . . . -6.358 . -3.479 . 15.069 . -2.175 0.306 0.356 22 . 17746 2LF HN1 . HN1 . . H . . N 0 . . . . no no . . . . 0.573 . -5.753 . 17.276 . 5.015 2.002 0.399 23 . 17746 2LF H1' . H1' . . H . . N 0 . . . . no no . . . . -4.879 . -8.086 . 16.973 . 1.526 -2.972 -0.876 24 . 17746 2LF H2' . H2' . . H . . N 0 . . . . no no . . . . -5.276 . -6.017 . 18.675 . 0.198 -3.880 0.958 25 . 17746 2LF H'2' . H'2' . . H . . N 0 . . . . no no . . . . -6.535 . -7.267 . 18.581 . 0.658 -2.295 1.656 26 . 17746 2LF HN2 . HN2 . . H . . N 0 . . . . no no . . . . 0.587 . -7.513 . 18.521 . 5.914 -1.347 0.215 27 . 17746 2LF HN2A . HN2A . . H . . N 0 . . . . no no . . . . -0.848 . -8.432 . 18.837 . 6.471 0.224 0.429 28 . 17746 2LF H3' . H3' . . H . . N 0 . . . . no no . . . . -6.780 . -4.407 . 17.644 . -1.529 -1.563 1.533 29 . 17746 2LF H4' . H4' . . H . . N 0 . . . . no no . . . . -7.892 . -5.584 . 15.464 . -2.506 -2.099 -1.029 30 . 17746 2LF H5' . H5' . . H . . N 0 . . . . no no . . . . -5.895 . -5.118 . 14.041 . -1.680 0.127 -1.645 31 . 17746 2LF HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . -8.472 . -4.248 . 12.813 . -4.922 -0.053 -0.367 32 . 17746 2LF HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . -7.581 . -1.057 . 13.368 . -4.640 2.569 1.368 33 . 17746 2LF HO3' . HO3' . . H . . N 0 . . . . no yes . . . . -8.898 . -5.139 . 17.628 . -2.101 -3.874 1.893 34 . 17746 2LF OP1 . OP1 . . O . . N 0 . . . . no no . . . . -6.912 . -2.843 . 12.565 . -2.764 2.530 -0.684 35 . 17746 2LF stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING P OP2 no N 1 . 17746 2LF 2 . SING P O5' no N 2 . 17746 2LF 3 . SING N1 HN1 no N 3 . 17746 2LF 4 . SING N1 C2 no N 4 . 17746 2LF 5 . SING C2 N2 no N 5 . 17746 2LF 6 . SING N2 HN2A no N 6 . 17746 2LF 7 . SING N2 HN2 no N 7 . 17746 2LF 8 . DOUB N3 C2 no N 8 . 17746 2LF 9 . SING C4 N3 no N 9 . 17746 2LF 10 . DOUB C5 C4 yes N 10 . 17746 2LF 11 . SING C5 C6 no N 11 . 17746 2LF 12 . SING C6 N1 no N 12 . 17746 2LF 13 . DOUB O6 C6 no N 13 . 17746 2LF 14 . SING N7 C5 yes N 14 . 17746 2LF 15 . DOUB N7 C8 yes N 15 . 17746 2LF 16 . SING C8 N9 yes N 16 . 17746 2LF 17 . SING N9 C4 yes N 17 . 17746 2LF 18 . SING N9 C1' no N 18 . 17746 2LF 19 . SING C1' H1' no N 19 . 17746 2LF 20 . SING C1' C2' no N 20 . 17746 2LF 21 . SING OP3 P no N 21 . 17746 2LF 22 . SING OP3 HOP3 no N 22 . 17746 2LF 23 . SING C2' H'2' no N 23 . 17746 2LF 24 . SING C2' H2' no N 24 . 17746 2LF 25 . SING OP2 HOP2 no N 25 . 17746 2LF 26 . SING C3' C2' no N 26 . 17746 2LF 27 . SING C3' H3' no N 27 . 17746 2LF 28 . SING C3' O3' no N 28 . 17746 2LF 29 . SING O3' HO3' no N 29 . 17746 2LF 30 . SING C4' C3' no N 30 . 17746 2LF 31 . SING O4' C1' no N 31 . 17746 2LF 32 . SING O4' C4' no N 32 . 17746 2LF 33 . SING C5' C8 no N 33 . 17746 2LF 34 . SING C5' C4' no N 34 . 17746 2LF 35 . SING O5' C5' no N 35 . 17746 2LF 36 . SING H4' C4' no N 36 . 17746 2LF 37 . SING H5' C5' no N 37 . 17746 2LF 38 . DOUB P OP1 no N 38 . 17746 2LF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17746 _Sample.ID 1 _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_(5'-D(*GP*TP*GP*CP*TP*GP*TP*TP*TP*GP*T)-3') 'natural abundance' . . 1 $DNA_(5'-D(*GP*TP*GP*CP*TP*GP*TP*TP*TP*GP*T)-3') . . 1.0 . . mM . . . . 17746 1 2 DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') 'natural abundance' . . 2 $DNA_(5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') . . 1.0 . . mM . . . . 17746 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17746 1 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 17746 1 5 'phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 17746 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17746 _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' 100 . mM 17746 1 pH 7.0 . pH 17746 1 pressure 1 . atm 17746 1 temperature 298 . K 17746 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17746 _Software.ID 1 _Software.Name AMBER _Software.Version 10 _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' . . 17746 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17746 1 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 17746 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17746 _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 . 800 . . . 17746 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 17746 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17746 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17746 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 17746 _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 water protons . . . . ppm 4.773 internal direct 1.000000000 . . . . . . . . . 17746 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 17746 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.003 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 17746 1 2 '2D 1H-1H COSY' . . . 17746 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 6.058 0.005 . . . . . A 1 DG H1' . 17746 1 2 . 1 1 1 1 DG H2' H 1 2.690 0.005 . . . . . A 1 DG H2' . 17746 1 3 . 1 1 1 1 DG H2'' H 1 2.839 0.005 . 2 . . . A 1 DG H2'' . 17746 1 4 . 1 1 1 1 DG H3' H 1 4.859 0.005 . . . . . A 1 DG H3' . 17746 1 5 . 1 1 1 1 DG H4' H 1 4.272 0.005 . . . . . A 1 DG H4' . 17746 1 6 . 1 1 1 1 DG H8 H 1 7.997 0.005 . 1 . . . A 1 DG H8 . 17746 1 7 . 1 1 2 2 DT H1' H 1 6.001 0.005 . . . . . A 2 DT H1' . 17746 1 8 . 1 1 2 2 DT H2' H 1 2.220 0.005 . . . . . A 2 DT H2' . 17746 1 9 . 1 1 2 2 DT H2'' H 1 2.586 0.005 . 2 . . . A 2 DT H2'' . 17746 1 10 . 1 1 2 2 DT H3' H 1 4.958 0.005 . . . . . A 2 DT H3' . 17746 1 11 . 1 1 2 2 DT H4' H 1 4.292 0.005 . . . . . A 2 DT H4' . 17746 1 12 . 1 1 2 2 DT H6 H 1 7.402 0.005 . 1 . . . A 2 DT H6 . 17746 1 13 . 1 1 2 2 DT H71 H 1 1.429 0.005 . . . . . A 2 DT H7 . 17746 1 14 . 1 1 2 2 DT H72 H 1 1.429 0.005 . . . . . A 2 DT H7 . 17746 1 15 . 1 1 2 2 DT H73 H 1 1.429 0.005 . . . . . A 2 DT H7 . 17746 1 16 . 1 1 3 3 DG H1' H 1 5.876 0.005 . . . . . A 3 DG H1' . 17746 1 17 . 1 1 3 3 DG H2' H 1 2.640 0.005 . . . . . A 3 DG H2' . 17746 1 18 . 1 1 3 3 DG H2'' H 1 2.740 0.005 . 2 . . . A 3 DG H2'' . 17746 1 19 . 1 1 3 3 DG H3' H 1 5.014 0.005 . . . . . A 3 DG H3' . 17746 1 20 . 1 1 3 3 DG H4' H 1 4.398 0.005 . . . . . A 3 DG H4' . 17746 1 21 . 1 1 3 3 DG H8 H 1 7.908 0.005 . 1 . . . A 3 DG H8 . 17746 1 22 . 1 1 4 4 DC H1' H 1 6.121 0.005 . . . . . A 4 DC H1' . 17746 1 23 . 1 1 4 4 DC H2' H 1 2.224 0.005 . . . . . A 4 DC H2' . 17746 1 24 . 1 1 4 4 DC H2'' H 1 3.440 0.005 . 2 . . . A 4 DC H2'' . 17746 1 25 . 1 1 4 4 DC H3' H 1 5.014 0.005 . . . . . A 4 DC H3' . 17746 1 26 . 1 1 4 4 DC H4' H 1 4.395 0.005 . . . . . A 4 DC H4' . 17746 1 27 . 1 1 4 4 DC H5 H 1 5.432 0.005 . 1 . . . A 4 DC H5 . 17746 1 28 . 1 1 4 4 DC H6 H 1 7.551 0.005 . 1 . . . A 4 DC H6 . 17746 1 29 . 1 1 5 5 2LF H1' H 1 6.140 0.005 . . . . . A 5 2LF H1* . 17746 1 30 . 1 1 5 5 2LF H2' H 1 2.550 0.005 . . . . . A 5 2LF H2* . 17746 1 31 . 1 1 5 5 2LF H'2' H 1 2.269 0.005 . . . . . A 5 2LF H2* . 17746 1 32 . 1 1 5 5 2LF H3' H 1 4.865 0.005 . . . . . A 5 2LF H3* . 17746 1 33 . 1 1 5 5 2LF H4' H 1 5.123 0.005 . . . . . A 5 2LF H4* . 17746 1 34 . 1 1 5 5 2LF H5' H 1 5.559 0.005 . . . . . A 5 2LF H5* . 17746 1 35 . 1 1 6 6 DT H1' H 1 6.078 0.005 . . . . . A 6 DT H1' . 17746 1 36 . 1 1 6 6 DT H2' H 1 2.311 0.005 . . . . . A 6 DT H2' . 17746 1 37 . 1 1 6 6 DT H2'' H 1 2.711 0.005 . 2 . . . A 6 DT H2'' . 17746 1 38 . 1 1 6 6 DT H3' H 1 4.912 0.005 . . . . . A 6 DT H3' . 17746 1 39 . 1 1 6 6 DT H4' H 1 4.357 0.005 . . . . . A 6 DT H4' . 17746 1 40 . 1 1 6 6 DT H6 H 1 7.544 0.005 . 1 . . . A 6 DT H6 . 17746 1 41 . 1 1 6 6 DT H71 H 1 1.812 0.005 . . . . . A 6 DT H7 . 17746 1 42 . 1 1 6 6 DT H72 H 1 1.812 0.005 . . . . . A 6 DT H7 . 17746 1 43 . 1 1 6 6 DT H73 H 1 1.812 0.005 . . . . . A 6 DT H7 . 17746 1 44 . 1 1 7 7 DG H1' H 1 6.004 0.005 . . . . . A 7 DG H1' . 17746 1 45 . 1 1 7 7 DG H2' H 1 2.559 0.005 . . . . . A 7 DG H2'' . 17746 1 46 . 1 1 7 7 DG H2'' H 1 2.816 0.005 . 2 . . . A 7 DG H2'' . 17746 1 47 . 1 1 7 7 DG H3' H 1 4.942 0.005 . . . . . A 7 DG H3' . 17746 1 48 . 1 1 7 7 DG H4' H 1 4.380 0.005 . . . . . A 7 DG H4' . 17746 1 49 . 1 1 7 7 DG H8 H 1 7.781 0.005 . 1 . . . A 7 DG H8 . 17746 1 50 . 1 1 8 8 DT H1' H 1 6.029 0.005 . . . . . A 8 DT H1' . 17746 1 51 . 1 1 8 8 DT H2' H 1 2.154 0.005 . . . . . A 8 DT H2' . 17746 1 52 . 1 1 8 8 DT H2'' H 1 2.607 0.005 . 2 . . . A 8 DT H2'' . 17746 1 53 . 1 1 8 8 DT H3' H 1 4.892 0.005 . . . . . A 8 DT H3' . 17746 1 54 . 1 1 8 8 DT H4' H 1 4.275 0.005 . . . . . A 8 DT H4' . 17746 1 55 . 1 1 8 8 DT H6 H 1 7.262 0.005 . 1 . . . A 8 DT H6 . 17746 1 56 . 1 1 8 8 DT H71 H 1 1.340 0.005 . . . . . A 8 DT H7 . 17746 1 57 . 1 1 8 8 DT H72 H 1 1.340 0.005 . . . . . A 8 DT H7 . 17746 1 58 . 1 1 8 8 DT H73 H 1 1.340 0.005 . . . . . A 8 DT H7 . 17746 1 59 . 1 1 9 9 DT H1' H 1 6.164 0.005 . . . . . A 9 DT H1' . 17746 1 60 . 1 1 9 9 DT H2' H 1 2.187 0.005 . . . . . A 9 DT H2' . 17746 1 61 . 1 1 9 9 DT H2'' H 1 2.629 0.005 . 2 . . . A 9 DT H2'' . 17746 1 62 . 1 1 9 9 DT H3' H 1 4.923 0.005 . . . . . A 9 DT H3' . 17746 1 63 . 1 1 9 9 DT H6 H 1 7.469 0.005 . 1 . . . A 9 DT H6 . 17746 1 64 . 1 1 9 9 DT H71 H 1 1.629 0.005 . . . . . A 9 DT H7 . 17746 1 65 . 1 1 9 9 DT H72 H 1 1.629 0.005 . . . . . A 9 DT H7 . 17746 1 66 . 1 1 9 9 DT H73 H 1 1.629 0.005 . . . . . A 9 DT H7 . 17746 1 67 . 1 1 10 10 DT H1' H 1 5.884 0.005 . . . . . A 10 DT H1' . 17746 1 68 . 1 1 10 10 DT H2' H 1 2.018 0.005 . . . . . A 10 DT H2' . 17746 1 69 . 1 1 10 10 DT H2'' H 1 2.414 0.005 . 2 . . . A 10 DT H2'' . 17746 1 70 . 1 1 10 10 DT H3' H 1 4.933 0.005 . . . . . A 10 DT H3' . 17746 1 71 . 1 1 10 10 DT H6 H 1 7.332 0.005 . 1 . . . A 10 DT H6 . 17746 1 72 . 1 1 10 10 DT H71 H 1 1.740 0.005 . 1 . . . A 10 DT H7 . 17746 1 73 . 1 1 10 10 DT H72 H 1 1.740 0.005 . 1 . . . A 10 DT H7 . 17746 1 74 . 1 1 10 10 DT H73 H 1 1.740 0.005 . 1 . . . A 10 DT H7 . 17746 1 75 . 1 1 11 11 DG H1' H 1 6.106 0.005 . . . . . A 11 DG H1' . 17746 1 76 . 1 1 11 11 DG H2'' H 1 2.748 0.005 . . . . . A 11 DG H2'' . 17746 1 77 . 1 1 11 11 DG H3' H 1 5.038 0.005 . . . . . A 11 DG H3' . 17746 1 78 . 1 1 11 11 DG H4' H 1 4.440 0.005 . . . . . A 11 DG H4' . 17746 1 79 . 1 1 11 11 DG H8 H 1 8.008 0.005 . 1 . . . A 11 DG H8 . 17746 1 80 . 1 1 12 12 DT H1' H 1 6.284 0.005 . . . . . A 12 DT H1' . 17746 1 81 . 1 1 12 12 DT H2' H 1 2.291 0.005 . . . . . A 12 DT H2' . 17746 1 82 . 1 1 12 12 DT H3' H 1 4.580 0.005 . . . . . A 12 DT H3' . 17746 1 83 . 1 1 12 12 DT H4' H 1 4.127 0.005 . . . . . A 12 DT H4' . 17746 1 84 . 1 1 12 12 DT H6 H 1 7.468 0.005 . 1 . . . A 12 DT H6 . 17746 1 85 . 1 1 12 12 DT H71 H 1 1.672 0.005 . . . . . A 12 DT H7 . 17746 1 86 . 1 1 12 12 DT H72 H 1 1.672 0.005 . . . . . A 12 DT H7 . 17746 1 87 . 1 1 12 12 DT H73 H 1 1.672 0.005 . . . . . A 12 DT H7 . 17746 1 88 . 1 1 13 13 DA H1' H 1 6.205 0.005 . . . . . A 13 A H1' . 17746 1 89 . 1 1 13 13 DA H2' H 1 2.616 0.005 . . . . . A 13 A H2' . 17746 1 90 . 1 1 13 13 DA H2'' H 1 2.777 0.005 . 2 . . . A 13 A H2'' . 17746 1 91 . 1 1 13 13 DA H3' H 1 4.854 0.005 . . . . . A 13 A H3' . 17746 1 92 . 1 1 13 13 DA H4' H 1 4.264 0.005 . . . . . A 13 A H4' . 17746 1 93 . 1 1 13 13 DA H8 H 1 8.212 0.005 . 1 . . . A 13 A H8 . 17746 1 94 . 2 2 2 2 DC H1' H 1 5.168 0.005 . . . . . B 14 DC H1' . 17746 1 95 . 2 2 2 2 DC H2' H 1 2.018 0.005 . . . . . B 14 DC H2' . 17746 1 96 . 2 2 2 2 DC H2'' H 1 2.247 0.005 . 2 . . . B 14 DC H2'' . 17746 1 97 . 2 2 2 2 DC H3' H 1 4.808 0.005 . . . . . B 14 DC H3' . 17746 1 98 . 2 2 2 2 DC H5 H 1 5.522 0.005 . 1 . . . B 14 DC H5 . 17746 1 99 . 2 2 2 2 DC H6 H 1 7.430 0.005 . 1 . . . B 14 DC H6 . 17746 1 100 . 2 2 3 3 DA H1' H 1 5.797 0.005 . . . . . B 15 DA H1' . 17746 1 101 . 2 2 3 3 DA H2' H 1 2.768 0.005 . . . . . B 15 DA H2' . 17746 1 102 . 2 2 3 3 DA H2'' H 1 2.871 0.005 . 2 . . . B 15 DA H2'' . 17746 1 103 . 2 2 3 3 DA H3' H 1 5.071 0.005 . . . . . B 15 DA H3' . 17746 1 104 . 2 2 3 3 DA H4' H 1 4.396 0.005 . . . . . B 15 DA H4' . 17746 1 105 . 2 2 3 3 DA H8 H 1 8.232 0.005 . 1 . . . B 15 DA H8 . 17746 1 106 . 2 2 4 4 DA H1' H 1 5.922 0.005 . . . . . B 16 DA H1' . 17746 1 107 . 2 2 4 4 DA H2' H 1 2.685 0.005 . . . . . B 16 DA H2' . 17746 1 108 . 2 2 4 4 DA H2'' H 1 2.892 0.005 . 2 . . . B 16 DA H2'' . 17746 1 109 . 2 2 4 4 DA H3' H 1 5.093 0.005 . . . . . B 16 DA H3' . 17746 1 110 . 2 2 4 4 DA H4' H 1 4.479 0.005 . . . . . B 16 DA H4' . 17746 1 111 . 2 2 4 4 DA H8 H 1 8.145 0.005 . 1 . . . B 16 DA H8 . 17746 1 112 . 2 2 5 5 DA H1' H 1 6.092 0.005 . . . . . B 17 DA H1' . 17746 1 113 . 2 2 5 5 DA H2 H 1 7.576 0.005 . 1 . . . B 17 DA H2 . 17746 1 114 . 2 2 5 5 DA H2' H 1 2.603 0.005 . . . . . B 17 DA H2' . 17746 1 115 . 2 2 5 5 DA H2'' H 1 2.874 0.005 . 2 . . . B 17 DA H2'' . 17746 1 116 . 2 2 5 5 DA H3' H 1 5.017 0.005 . . . . . B 17 DA H3' . 17746 1 117 . 2 2 5 5 DA H4' H 1 4.482 0.005 . . . . . B 17 DA H4' . 17746 1 118 . 2 2 5 5 DA H8 H 1 8.074 0.005 . 1 . . . B 17 DA H8 . 17746 1 119 . 2 2 6 6 DC H1' H 1 5.661 0.005 . . . . . B 18 DC H1' . 17746 1 120 . 2 2 6 6 DC H2' H 1 1.994 0.005 . . . . . B 18 DC H2' . 17746 1 121 . 2 2 6 6 DC H2'' H 1 2.408 0.005 . 2 . . . B 18 DC H2'' . 17746 1 122 . 2 2 6 6 DC H5 H 1 5.181 0.005 . 1 . . . B 18 DC H5 . 17746 1 123 . 2 2 6 6 DC H6 H 1 7.174 0.005 . 1 . . . B 18 DC H6 . 17746 1 124 . 2 2 7 7 DA H1' H 1 6.119 0.005 . . . . . B 19 DA H1' . 17746 1 125 . 2 2 7 7 DA H2' H 1 2.456 0.005 . . . . . B 19 DA H2' . 17746 1 126 . 2 2 7 7 DA H2'' H 1 2.809 0.005 . 2 . . . B 19 DA H2'' . 17746 1 127 . 2 2 7 7 DA H3' H 1 4.981 0.005 . . . . . B 19 DA H3' . 17746 1 128 . 2 2 7 7 DA H4' H 1 4.319 0.005 . . . . . B 19 DA H4' . 17746 1 129 . 2 2 7 7 DA H8 H 1 7.969 0.005 . 1 . . . B 19 DA H8 . 17746 1 130 . 2 2 8 8 DC H1' H 1 5.399 0.005 . . . . . B 20 DC H1' . 17746 1 131 . 2 2 8 8 DC H2' H 1 1.993 0.005 . . . . . B 20 DC H2' . 17746 1 132 . 2 2 8 8 DC H2'' H 1 2.320 0.005 . 2 . . . B 20 DC H2'' . 17746 1 133 . 2 2 8 8 DC H3' H 1 4.809 0.005 . . . . . B 20 DC H3' . 17746 1 134 . 2 2 8 8 DC H5 H 1 5.149 0.005 . 1 . . . B 20 DC H5 . 17746 1 135 . 2 2 8 8 DC H6 H 1 7.178 0.005 . 1 . . . B 20 DC H6 . 17746 1 136 . 2 2 9 9 DG H1' H 1 5.834 0.005 . . . . . B 21 DG H1' . 17746 1 137 . 2 2 9 9 DG H2' H 1 2.520 0.005 . . . . . B 21 DG H2' . 17746 1 138 . 2 2 9 9 DG H2'' H 1 2.704 0.005 . 2 . . . B 21 DG H2'' . 17746 1 139 . 2 2 9 9 DG H3' H 1 4.925 0.005 . . . . . B 21 DG H3' . 17746 1 140 . 2 2 9 9 DG H4' H 1 4.296 0.005 . . . . . B 21 DG H4' . 17746 1 141 . 2 2 9 9 DG H8 H 1 7.808 0.005 . 1 . . . B 21 DG H8 . 17746 1 142 . 2 2 10 10 DC H1' H 1 5.614 0.005 . . . . . B 22 DC H1' . 17746 1 143 . 2 2 10 10 DC H2' H 1 2.057 0.005 . . . . . B 22 DC H2' . 17746 1 144 . 2 2 10 10 DC H2'' H 1 2.394 0.005 . 2 . . . B 22 DC H2'' . 17746 1 145 . 2 2 10 10 DC H3' H 1 4.848 0.005 . . . . . B 22 DC H3' . 17746 1 146 . 2 2 10 10 DC H5 H 1 5.365 0.005 . 1 . . . B 22 DC H5 . 17746 1 147 . 2 2 10 10 DC H6 H 1 7.335 0.005 . 1 . . . B 22 DC H6 . 17746 1 148 . 2 2 11 11 DA H1' H 1 6.283 0.005 . . . . . B 23 DA H1' . 17746 1 149 . 2 2 11 11 DA H2' H 1 2.692 0.005 . . . . . B 23 DA H2' . 17746 1 150 . 2 2 11 11 DA H2'' H 1 2.895 0.005 . 2 . . . B 23 DA H2'' . 17746 1 151 . 2 2 11 11 DA H3' H 1 5.027 0.005 . . . . . B 23 DA H3' . 17746 1 152 . 2 2 11 11 DA H4' H 1 4.413 0.005 . . . . . B 23 DA H4' . 17746 1 153 . 2 2 11 11 DA H8 H 1 8.268 0.005 . 1 . . . B 23 DA H8 . 17746 1 154 . 2 2 12 12 DC H1' H 1 6.136 0.005 . . . . . B 24 DC H1' . 17746 1 155 . 2 2 12 12 DC H2' H 1 2.133 0.005 . . . . . B 24 DC H2' . 17746 1 156 . 2 2 12 12 DC H2'' H 1 2.169 0.005 . 2 . . . B 24 DC H2'' . 17746 1 157 . 2 2 12 12 DC H3' H 1 4.505 0.005 . . . . . B 24 DC H3' . 17746 1 158 . 2 2 12 12 DC H4' H 1 4.054 0.005 . . . . . B 24 DC H4' . 17746 1 159 . 2 2 12 12 DC H5 H 1 5.445 0.005 . 1 . . . B 24 DC H5 . 17746 1 160 . 2 2 12 12 DC H6 H 1 7.419 0.005 . 1 . . . B 24 DC H6 . 17746 1 stop_ save_