data_25378 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25378 _Entry.Title ; A structure of G-quadruplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-12-04 _Entry.Accession_date 2014-12-04 _Entry.Last_release_date 2015-10-12 _Entry.Original_release_date 2015-10-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.97 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'An intramolecular human telomeric G-quadruplex with xanthine and 8-oxoguanine modifications within a G-tetrad' _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.ORCID _Entry_author.Entry_ID 1 'Vee Vee' Cheong . V.V. . . 25378 2 Brahim Heddi . . . . 25378 3 Christopher Lech . C.J. . . 25378 4 'Anh Tuan' Phan . A.T. . . 25378 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' . 25378 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 8-oxoguanine . 25378 G-quadruplex . 25378 GGXO . 25378 Xanthine . 25378 xanthosine . 25378 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25378 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 232 25378 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 . . 2016-02-19 2014-12-04 update BMRB 'update entry citation' 25378 1 . . 2015-10-12 2014-12-04 original author 'original release' 25378 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2GKU 'unmodified G-quadruplex reference' 25378 PDB 2MWZ 'BMRB Entry Tracking System' 25378 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25378 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26400177 _Citation.Full_citation . _Citation.Title ; Xanthine and 8-oxoguanine in G-quadruplexes: formation of a GGXO tetrad ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 21 _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 10506 _Citation.Page_last 10514 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Vee Vee' Cheong . V.V. . . 25378 1 2 Brahim Heddi . . . . 25378 1 3 Christopher Lech . C.J. . . 25378 1 4 'Anh Tuan' Phan . A.T. . . 25378 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25378 _Assembly.ID 1 _Assembly.Name 'A G-quadruplex structure' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-3')" 1 $DNA_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-3') A . yes native no no . . . 25378 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-3') _Entity.Entry_ID 25378 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-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 ; TTGGGTTAXGGTTAGGXTTA GGGA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _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 7259.721 _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 . DT . 25378 1 2 . DT . 25378 1 3 . DG . 25378 1 4 . DG . 25378 1 5 . DG . 25378 1 6 . DT . 25378 1 7 . DT . 25378 1 8 . DA . 25378 1 9 . 8OG . 25378 1 10 . DG . 25378 1 11 . DG . 25378 1 12 . DT . 25378 1 13 . DT . 25378 1 14 . DA . 25378 1 15 . DG . 25378 1 16 . DG . 25378 1 17 . 3ZO . 25378 1 18 . DT . 25378 1 19 . DT . 25378 1 20 . DA . 25378 1 21 . DG . 25378 1 22 . DG . 25378 1 23 . DG . 25378 1 24 . DA . 25378 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 . DT 1 1 25378 1 . DT 2 2 25378 1 . DG 3 3 25378 1 . DG 4 4 25378 1 . DG 5 5 25378 1 . DT 6 6 25378 1 . DT 7 7 25378 1 . DA 8 8 25378 1 . 8OG 9 9 25378 1 . DG 10 10 25378 1 . DG 11 11 25378 1 . DT 12 12 25378 1 . DT 13 13 25378 1 . DA 14 14 25378 1 . DG 15 15 25378 1 . DG 16 16 25378 1 . 3ZO 17 17 25378 1 . DT 18 18 25378 1 . DT 19 19 25378 1 . DA 20 20 25378 1 . DG 21 21 25378 1 . DG 22 22 25378 1 . DG 23 23 25378 1 . DA 24 24 25378 1 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 25378 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 25378 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 25378 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . 25378 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_8OG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_8OG _Chem_comp.Entry_ID 25378 _Chem_comp.ID 8OG _Chem_comp.Provenance PDB _Chem_comp.Name 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 8OG _Chem_comp.PDB_code 8OG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces G42 _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code 8OG _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 24 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DG _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 8-OXO-7,8-DIHYDRO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H14 N5 O8 P' _Chem_comp.Formula_weight 363.221 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FYI _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID AQIVLFLYHYFRKU-VPENINKCSA-N InChIKey InChI 1.03 25378 8OG C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 25378 8OG C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25378 8OG ; InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1 ; InChI InChI 1.03 25378 8OG NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1 SMILES_CANONICAL CACTVS 3.341 25378 8OG NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1 SMILES CACTVS 3.341 25378 8OG O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O SMILES ACDLabs 10.04 25378 8OG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-deoxy-8-oxoguanosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 25378 8OG '[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25378 8OG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 7.429 . 2.159 . 13.160 . -2.374 -1.097 5.276 1 . 25378 8OG P P P P . P . . N 0 . . . 1 no no . . . . 8.128 . 0.716 . 13.345 . -1.154 -0.182 4.760 2 . 25378 8OG OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 9.570 . 0.857 . 13.045 . -1.651 1.177 4.455 3 . 25378 8OG OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no yes . . . . 7.319 . -0.291 . 12.620 . -0.026 -0.096 5.906 4 . 25378 8OG O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 7.962 . 0.444 . 14.922 . -0.520 -0.832 3.431 5 . 25378 8OG C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 8.821 . 1.090 . 15.868 . 0.551 0.020 3.025 6 . 25378 8OG C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 8.557 . 0.605 . 17.292 . 1.200 -0.543 1.759 7 . 25378 8OG O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 7.204 . 0.919 . 17.702 . 0.277 -0.503 0.648 8 . 25378 8OG C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 8.735 . -0.908 . 17.399 . 2.369 0.362 1.295 9 . 25378 8OG O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 9.677 . -1.231 . 18.432 . 3.583 0.011 1.960 10 . 25378 8OG C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 7.362 . -1.441 . 17.714 . 2.451 0.036 -0.215 11 . 25378 8OG C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 6.602 . -0.255 . 18.274 . 1.066 -0.549 -0.552 12 . 25378 8OG N9 N9 N9 N9 . N . . N 0 . . . 1 no no . . . . 5.163 . -0.328 . 17.949 . 0.428 0.251 -1.599 13 . 25378 8OG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 4.182 . -0.132 . 18.866 . 0.134 1.562 -1.514 14 . 25378 8OG N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . 2.999 . -0.208 . 18.425 . -0.447 1.967 -2.660 15 . 25378 8OG C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 3.127 . -0.485 . 17.066 . -0.526 0.864 -3.514 16 . 25378 8OG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 2.154 . -0.681 . 16.054 . -1.019 0.670 -4.812 17 . 25378 8OG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 0.931 . -0.645 . 16.151 . -1.513 1.595 -5.437 18 . 25378 8OG N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 2.753 . -0.941 . 14.827 . -0.930 -0.563 -5.358 19 . 25378 8OG C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 4.117 . -1.003 . 14.598 . -0.381 -1.587 -4.647 20 . 25378 8OG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 4.494 . -1.251 . 13.345 . -0.306 -2.832 -5.218 21 . 25378 8OG N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 5.044 . -0.818 . 15.548 . 0.082 -1.411 -3.429 22 . 25378 8OG C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 4.490 . -0.565 . 16.752 . 0.028 -0.213 -2.835 23 . 25378 8OG O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . 4.496 . 0.091 . 20.033 . 0.357 2.271 -0.551 24 . 25378 8OG HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 6.503 . 2.068 . 13.352 . -2.725 -0.673 6.071 25 . 25378 8OG HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 7.730 . -1.140 . 12.728 . 0.270 -1.001 6.075 26 . 25378 8OG H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 8.655 . 2.166 . 15.823 . 1.294 0.074 3.821 27 . 25378 8OG H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 9.858 . 0.878 . 15.608 . 0.164 1.018 2.820 28 . 25378 8OG H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 9.255 . 1.094 . 17.970 . 1.549 -1.562 1.930 29 . 25378 8OG H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 9.068 . -1.308 . 16.446 . 2.131 1.414 1.453 30 . 25378 8OG HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . 9.787 . -2.172 . 18.498 . 4.285 0.544 1.562 31 . 25378 8OG H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . 6.884 . -1.789 . 16.798 . 3.233 -0.699 -0.404 32 . 25378 8OG H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . 7.416 . -2.255 . 18.441 . 2.633 0.942 -0.792 33 . 25378 8OG H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 6.728 . -0.223 . 19.355 . 1.172 -1.581 -0.887 34 . 25378 8OG H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 2.149 . -0.134 . 18.957 . -0.755 2.865 -2.858 35 . 25378 8OG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 2.123 . -1.093 . 14.052 . -1.264 -0.721 -6.255 36 . 25378 8OG H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 5.475 . -1.299 . 13.114 . 0.084 -3.569 -4.725 37 . 25378 8OG H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 3.798 . -1.392 . 12.628 . -0.649 -2.976 -6.114 38 . 25378 8OG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING OP3 P no N 1 . 25378 8OG 2 . SING OP3 HOP3 no N 2 . 25378 8OG 3 . DOUB P OP1 no N 3 . 25378 8OG 4 . SING P OP2 no N 4 . 25378 8OG 5 . SING P O5' no N 5 . 25378 8OG 6 . SING OP2 HOP2 no N 6 . 25378 8OG 7 . SING O5' C5' no N 7 . 25378 8OG 8 . SING C5' C4' no N 8 . 25378 8OG 9 . SING C5' H5' no N 9 . 25378 8OG 10 . SING C5' H5'' no N 10 . 25378 8OG 11 . SING C4' O4' no N 11 . 25378 8OG 12 . SING C4' C3' no N 12 . 25378 8OG 13 . SING C4' H4' no N 13 . 25378 8OG 14 . SING O4' C1' no N 14 . 25378 8OG 15 . SING C3' O3' no N 15 . 25378 8OG 16 . SING C3' C2' no N 16 . 25378 8OG 17 . SING C3' H3' no N 17 . 25378 8OG 18 . SING O3' HO3' no N 18 . 25378 8OG 19 . SING C2' C1' no N 19 . 25378 8OG 20 . SING C2' H2' no N 20 . 25378 8OG 21 . SING C2' H2'' no N 21 . 25378 8OG 22 . SING C1' N9 no N 22 . 25378 8OG 23 . SING C1' H1' no N 23 . 25378 8OG 24 . SING N9 C8 no N 24 . 25378 8OG 25 . SING N9 C4 no N 25 . 25378 8OG 26 . SING C8 N7 no N 26 . 25378 8OG 27 . DOUB C8 O8 no N 27 . 25378 8OG 28 . SING N7 C5 no N 28 . 25378 8OG 29 . SING N7 H7 no N 29 . 25378 8OG 30 . SING C5 C6 no N 30 . 25378 8OG 31 . DOUB C5 C4 no N 31 . 25378 8OG 32 . DOUB C6 O6 no N 32 . 25378 8OG 33 . SING C6 N1 no N 33 . 25378 8OG 34 . SING N1 C2 no N 34 . 25378 8OG 35 . SING N1 H1 no N 35 . 25378 8OG 36 . SING C2 N2 no N 36 . 25378 8OG 37 . DOUB C2 N3 no N 37 . 25378 8OG 38 . SING N2 H21 no N 38 . 25378 8OG 39 . SING N2 H22 no N 39 . 25378 8OG 40 . SING N3 C4 no N 40 . 25378 8OG stop_ save_ save_chem_comp_3ZO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3ZO _Chem_comp.Entry_ID 25378 _Chem_comp.ID 3ZO _Chem_comp.Provenance PDB _Chem_comp.Name "2'-deoxy-5'-2,3-dihydroxanthylic acid" _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 3ZO _Chem_comp.PDB_code 3ZO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-12-25 _Chem_comp.Modified_date 2014-12-25 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 3ZO _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H13N4O8P/c15-4-1-6(22-5(4)2-21-23(18,19)20)14-3-11-7-8(14)12-10(17)13-9(7)16/h3-6,15H,1-2H2,(H2,18,19,20)(H2,12,13,16,17)/t4-,5+,6+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H13 N4 O8 P' _Chem_comp.Formula_weight 348.206 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2MWZ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H13N4O8P/c15-4-1-6(22-5(4)2-21-23(18,19)20)14-3-11-7-8(14)12-10(17)13-9(7)16/h3-6,15H,1-2H2,(H2,18,19,20)(H2,12,13,16,17)/t4-,5+,6+/m0/s1 ; InChI InChI 1.03 25378 3ZO O=P(O)(O)OCC3OC(n1cnc2c1NC(=O)NC2=O)CC3O SMILES ACDLabs 12.01 25378 3ZO O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23 SMILES_CANONICAL CACTVS 3.385 25378 3ZO O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23 SMILES CACTVS 3.385 25378 3ZO RTWWRSBEQVIVBY-KVQBGUIXSA-N InChIKey InChI 1.03 25378 3ZO c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)NC(=O)NC2=O SMILES 'OpenEye OEToolkits' 1.7.6 25378 3ZO c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)NC(=O)NC2=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25378 3ZO 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'-2,3-dihydroxanthylic acid" 'SYSTEMATIC NAME' ACDLabs 12.01 25378 3ZO '[(2R,3S,5R)-5-[2,6-bis(oxidanylidene)-3H-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25378 3ZO 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 P . P . . N 0 . . . 1 no no . . . . 22.814 . 28.577 . 18.277 . 5.086 0.776 0.350 1 . 25378 3ZO C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 22.563 . 27.049 . 20.438 . 3.037 -0.716 -0.495 2 . 25378 3ZO O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 22.395 . 28.332 . 19.817 . 3.658 0.056 0.534 3 . 25378 3ZO C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 22.343 . 27.120 . 21.952 . 1.697 -1.255 0.009 4 . 25378 3ZO O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 23.303 . 28.012 . 22.537 . 0.746 -0.178 0.158 5 . 25378 3ZO C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 20.951 . 27.627 . 22.366 . 1.066 -2.195 -1.042 6 . 25378 3ZO O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 20.445 . 26.821 . 23.439 . 1.326 -3.561 -0.712 7 . 25378 3ZO C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . 21.219 . 29.035 . 22.876 . -0.448 -1.896 -0.952 8 . 25378 3ZO C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 22.606 . 28.852 . 23.454 . -0.552 -0.811 0.142 9 . 25378 3ZO N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 25.504 . 31.539 . 26.607 . -5.634 0.426 0.444 10 . 25378 3ZO C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 24.911 . 30.314 . 26.780 . -5.004 -0.656 0.931 11 . 25378 3ZO O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 25.111 . 29.768 . 27.854 . -5.652 -1.493 1.530 12 . 25378 3ZO N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 24.171 . 29.714 . 25.859 . -3.681 -0.846 0.778 13 . 25378 3ZO C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 24.073 . 30.450 . 24.735 . -2.910 0.074 0.107 14 . 25378 3ZO C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 24.632 . 31.674 . 24.473 . -3.514 1.211 -0.417 15 . 25378 3ZO C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 25.421 . 32.308 . 25.466 . -4.957 1.378 -0.233 16 . 25378 3ZO O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 25.987 . 33.391 . 25.418 . -5.531 2.356 -0.674 17 . 25378 3ZO N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 24.294 . 32.097 . 23.195 . -2.546 1.942 -1.020 18 . 25378 3ZO C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 23.554 . 31.126 . 22.733 . -1.407 1.325 -0.896 19 . 25378 3ZO N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 23.377 . 30.095 . 23.616 . -1.590 0.163 -0.204 20 . 25378 3ZO OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 22.475 . 27.360 . 17.503 . 6.094 -0.226 -0.065 21 . 25378 3ZO OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 22.272 . 29.890 . 17.858 . 4.969 1.919 -0.778 22 . 25378 3ZO OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 24.421 . 28.692 . 18.352 . 5.535 1.443 1.745 23 . 25378 3ZO H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . 21.837 . 26.345 . 20.005 . 2.870 -0.088 -1.370 24 . 25378 3ZO H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 23.584 . 26.689 . 20.243 . 3.685 -1.550 -0.765 25 . 25378 3ZO H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 22.478 . 26.111 . 22.368 . 1.831 -1.779 0.955 26 . 25378 3ZO H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 20.271 . 27.645 . 21.502 . 1.442 -1.963 -2.038 27 . 25378 3ZO H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 19.585 . 27.135 . 23.694 . 0.952 -4.195 -1.339 28 . 25378 3ZO H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 21.212 . 29.772 . 22.060 . -0.819 -1.516 -1.904 29 . 25378 3ZO H2'' H2'' H2'' H2'' . H . . N 0 . . . 0 no no . . . . 20.493 . 29.334 . 23.646 . -0.997 -2.790 -0.656 30 . 25378 3ZO H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 22.518 . 28.350 . 24.429 . -0.764 -1.266 1.109 31 . 25378 3ZO H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 26.039 . 31.903 . 27.369 . -6.590 0.522 0.577 32 . 25378 3ZO H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 23.737 . 28.822 . 25.983 . -3.266 -1.642 1.146 33 . 25378 3ZO H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 23.121 . 31.135 . 21.744 . -0.462 1.678 -1.281 34 . 25378 3ZO H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 21.732 . 29.778 . 17.084 . 4.326 2.610 -0.572 35 . 25378 3ZO HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 1 no no . . . . 24.813 . 27.962 . 17.888 . 6.389 1.895 1.708 36 . 25378 3ZO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB OP1 P no N 1 . 25378 3ZO 2 . SING OP2 P no N 2 . 25378 3ZO 3 . SING P O5' no N 3 . 25378 3ZO 4 . SING O5' C5' no N 4 . 25378 3ZO 5 . SING C5' C4' no N 5 . 25378 3ZO 6 . SING C4' C3' no N 6 . 25378 3ZO 7 . SING C4' O4' no N 7 . 25378 3ZO 8 . SING C3' C2' no N 8 . 25378 3ZO 9 . SING C3' O3' no N 9 . 25378 3ZO 10 . SING O4' C1' no N 10 . 25378 3ZO 11 . DOUB C8 N7 yes N 11 . 25378 3ZO 12 . SING C8 N9 yes N 12 . 25378 3ZO 13 . SING C2' C1' no N 13 . 25378 3ZO 14 . SING N7 C5 yes N 14 . 25378 3ZO 15 . SING C1' N9 no N 15 . 25378 3ZO 16 . SING N9 C4 yes N 16 . 25378 3ZO 17 . DOUB C5 C4 yes N 17 . 25378 3ZO 18 . SING C5 C6 no N 18 . 25378 3ZO 19 . SING C4 N3 no N 19 . 25378 3ZO 20 . DOUB O6 C6 no N 20 . 25378 3ZO 21 . SING C6 N1 no N 21 . 25378 3ZO 22 . SING N3 C2 no N 22 . 25378 3ZO 23 . SING N1 C2 no N 23 . 25378 3ZO 24 . DOUB C2 O2 no N 24 . 25378 3ZO 25 . SING P OP3 no N 25 . 25378 3ZO 26 . SING C5' H5'' no N 26 . 25378 3ZO 27 . SING C5' H5' no N 27 . 25378 3ZO 28 . SING C4' H4' no N 28 . 25378 3ZO 29 . SING C3' H3' no N 29 . 25378 3ZO 30 . SING O3' H2 no N 30 . 25378 3ZO 31 . SING C2' H2' no N 31 . 25378 3ZO 32 . SING C2' H2'' no N 32 . 25378 3ZO 33 . SING C1' H1' no N 33 . 25378 3ZO 34 . SING N1 H1 no N 34 . 25378 3ZO 35 . SING N3 H3 no N 35 . 25378 3ZO 36 . SING C8 H8 no N 36 . 25378 3ZO 37 . SING OP2 H4 no N 37 . 25378 3ZO 38 . SING OP3 HOP3 no N 38 . 25378 3ZO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25378 _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 (5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-3')" 'natural abundance' . . 1 $DNA_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-3') . . 0.7 . . mM . . . . 25378 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25378 1 3 'potassium chloride' 'natural abundance' . . . . . . 70 . . mM . . . . 25378 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 25378 _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' 90 . mM 25378 1 pH 8.0 . pH 25378 1 pressure 1 . atm 25378 1 temperature 298 . K 25378 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25378 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25378 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25378 1 'structure solution' 25378 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 25378 _Software.ID 2 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 25378 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25378 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25378 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25378 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25378 3 'data analysis' 25378 3 'peak picking' 25378 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25378 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25378 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25378 4 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 25378 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25378 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 25378 _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 . . . 25378 1 2 spectrometer_2 Bruker Avance . 700 . . . 25378 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 25378 _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 . . . . . . . . . . . . . . . . . . . . . 25378 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25378 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25378 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25378 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25378 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25378 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 25378 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25378 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 25378 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 25378 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 DT H1' H 1 5.762 0.006 . 1 . . . A 1 DT H1' . 25378 1 2 . 1 1 1 1 DT H2' H 1 1.895 0.000 . 1 . . . A 1 DT H2' . 25378 1 3 . 1 1 1 1 DT H2'' H 1 2.316 0.001 . 1 . . . A 1 DT H2'' . 25378 1 4 . 1 1 1 1 DT H3' H 1 4.621 0.002 . 1 . . . A 1 DT H3' . 25378 1 5 . 1 1 1 1 DT H4' H 1 4.113 0.002 . 1 . . . A 1 DT H4' . 25378 1 6 . 1 1 1 1 DT H5' H 1 3.690 0.017 . 2 . . . A 1 DT H5' . 25378 1 7 . 1 1 1 1 DT H5'' H 1 3.690 0.017 . 2 . . . A 1 DT H5'' . 25378 1 8 . 1 1 1 1 DT H6 H 1 7.385 0.002 . 1 . . . A 1 DT H6 . 25378 1 9 . 1 1 1 1 DT H71 H 1 1.593 0.008 . 2 . . . A 1 DT H71 . 25378 1 10 . 1 1 1 1 DT H72 H 1 1.593 0.008 . 2 . . . A 1 DT H72 . 25378 1 11 . 1 1 1 1 DT H73 H 1 1.593 0.008 . 2 . . . A 1 DT H73 . 25378 1 12 . 1 1 2 2 DT H1' H 1 5.846 0.003 . 1 . . . A 2 DT H1' . 25378 1 13 . 1 1 2 2 DT H2' H 1 2.030 0.002 . 1 . . . A 2 DT H2' . 25378 1 14 . 1 1 2 2 DT H2'' H 1 2.323 0.002 . 1 . . . A 2 DT H2'' . 25378 1 15 . 1 1 2 2 DT H3' H 1 4.674 0.000 . 1 . . . A 2 DT H3' . 25378 1 16 . 1 1 2 2 DT H4' H 1 4.021 0.001 . 1 . . . A 2 DT H4' . 25378 1 17 . 1 1 2 2 DT H5' H 1 3.470 0.170 . 2 . . . A 2 DT H5' . 25378 1 18 . 1 1 2 2 DT H5'' H 1 3.470 0.170 . 2 . . . A 2 DT H5'' . 25378 1 19 . 1 1 2 2 DT H6 H 1 7.387 0.002 . 1 . . . A 2 DT H6 . 25378 1 20 . 1 1 2 2 DT H71 H 1 1.501 0.001 . 2 . . . A 2 DT H71 . 25378 1 21 . 1 1 2 2 DT H72 H 1 1.501 0.001 . 2 . . . A 2 DT H72 . 25378 1 22 . 1 1 2 2 DT H73 H 1 1.501 0.001 . 2 . . . A 2 DT H73 . 25378 1 23 . 1 1 3 3 DG H1 H 1 12.056 0.000 . 1 . . . A 3 DG H1 . 25378 1 24 . 1 1 3 3 DG H1' H 1 6.026 0.001 . 1 . . . A 3 DG H1' . 25378 1 25 . 1 1 3 3 DG H2' H 1 3.431 0.003 . 1 . . . A 3 DG H2' . 25378 1 26 . 1 1 3 3 DG H2'' H 1 2.942 0.003 . 1 . . . A 3 DG H2'' . 25378 1 27 . 1 1 3 3 DG H3' H 1 4.864 0.002 . 1 . . . A 3 DG H3' . 25378 1 28 . 1 1 3 3 DG H4' H 1 4.391 0.002 . 1 . . . A 3 DG H4' . 25378 1 29 . 1 1 3 3 DG H5' H 1 4.223 0.080 . 2 . . . A 3 DG H5' . 25378 1 30 . 1 1 3 3 DG H5'' H 1 4.223 0.080 . 2 . . . A 3 DG H5'' . 25378 1 31 . 1 1 3 3 DG H8 H 1 7.296 0.005 . 1 . . . A 3 DG H8 . 25378 1 32 . 1 1 4 4 DG H1 H 1 11.819 0.001 . 1 . . . A 4 DG H1 . 25378 1 33 . 1 1 4 4 DG H1' H 1 5.735 0.004 . 1 . . . A 4 DG H1' . 25378 1 34 . 1 1 4 4 DG H2' H 1 2.627 0.007 . 2 . . . A 4 DG H2' . 25378 1 35 . 1 1 4 4 DG H2'' H 1 2.627 0.007 . 2 . . . A 4 DG H2'' . 25378 1 36 . 1 1 4 4 DG H3' H 1 5.029 0.001 . 1 . . . A 4 DG H3' . 25378 1 37 . 1 1 4 4 DG H4' H 1 4.309 0.002 . 1 . . . A 4 DG H4' . 25378 1 38 . 1 1 4 4 DG H5' H 1 4.173 0.028 . 2 . . . A 4 DG H5' . 25378 1 39 . 1 1 4 4 DG H5'' H 1 4.173 0.028 . 2 . . . A 4 DG H5'' . 25378 1 40 . 1 1 4 4 DG H8 H 1 7.987 0.002 . 1 . . . A 4 DG H8 . 25378 1 41 . 1 1 5 5 DG H1 H 1 11.078 0.002 . 1 . . . A 5 DG H1 . 25378 1 42 . 1 1 5 5 DG H1' H 1 6.393 0.003 . 1 . . . A 5 DG H1' . 25378 1 43 . 1 1 5 5 DG H2' H 1 2.606 0.006 . 2 . . . A 5 DG H2' . 25378 1 44 . 1 1 5 5 DG H2'' H 1 2.606 0.006 . 2 . . . A 5 DG H2'' . 25378 1 45 . 1 1 5 5 DG H3' H 1 5.052 0.001 . 1 . . . A 5 DG H3' . 25378 1 46 . 1 1 5 5 DG H4' H 1 4.420 0.001 . 1 . . . A 5 DG H4' . 25378 1 47 . 1 1 5 5 DG H5' H 1 4.165 0.005 . 2 . . . A 5 DG H5' . 25378 1 48 . 1 1 5 5 DG H5'' H 1 4.165 0.005 . 2 . . . A 5 DG H5'' . 25378 1 49 . 1 1 5 5 DG H8 H 1 7.826 0.003 . 1 . . . A 5 DG H8 . 25378 1 50 . 1 1 6 6 DT H1' H 1 6.404 0.001 . 1 . . . A 6 DT H1' . 25378 1 51 . 1 1 6 6 DT H2' H 1 2.447 0.002 . 1 . . . A 6 DT H2' . 25378 1 52 . 1 1 6 6 DT H2'' H 1 2.572 0.005 . 1 . . . A 6 DT H2'' . 25378 1 53 . 1 1 6 6 DT H3' H 1 4.862 0.002 . 1 . . . A 6 DT H3' . 25378 1 54 . 1 1 6 6 DT H4' H 1 4.383 0.001 . 1 . . . A 6 DT H4' . 25378 1 55 . 1 1 6 6 DT H5' H 1 4.090 0.002 . 1 . . . A 6 DT H5' . 25378 1 56 . 1 1 6 6 DT H5'' H 1 4.190 0.002 . 1 . . . A 6 DT H5'' . 25378 1 57 . 1 1 6 6 DT H6 H 1 7.737 0.002 . 1 . . . A 6 DT H6 . 25378 1 58 . 1 1 6 6 DT H71 H 1 2.015 0.002 . 2 . . . A 6 DT H71 . 25378 1 59 . 1 1 6 6 DT H72 H 1 2.015 0.002 . 2 . . . A 6 DT H72 . 25378 1 60 . 1 1 6 6 DT H73 H 1 2.015 0.002 . 2 . . . A 6 DT H73 . 25378 1 61 . 1 1 7 7 DT H1' H 1 6.189 0.003 . 1 . . . A 7 DT H1' . 25378 1 62 . 1 1 7 7 DT H2' H 1 2.022 0.004 . 1 . . . A 7 DT H2' . 25378 1 63 . 1 1 7 7 DT H2'' H 1 2.377 0.002 . 1 . . . A 7 DT H2'' . 25378 1 64 . 1 1 7 7 DT H3' H 1 4.856 0.002 . 1 . . . A 7 DT H3' . 25378 1 65 . 1 1 7 7 DT H4' H 1 4.284 0.001 . 1 . . . A 7 DT H4' . 25378 1 66 . 1 1 7 7 DT H5' H 1 4.192 0.000 . 1 . . . A 7 DT H5' . 25378 1 67 . 1 1 7 7 DT H5'' H 1 4.100 0.003 . 1 . . . A 7 DT H5'' . 25378 1 68 . 1 1 7 7 DT H6 H 1 7.591 0.002 . 1 . . . A 7 DT H6 . 25378 1 69 . 1 1 7 7 DT H71 H 1 2.016 0.002 . 2 . . . A 7 DT H71 . 25378 1 70 . 1 1 7 7 DT H72 H 1 2.016 0.002 . 2 . . . A 7 DT H72 . 25378 1 71 . 1 1 7 7 DT H73 H 1 2.016 0.002 . 2 . . . A 7 DT H73 . 25378 1 72 . 1 1 8 8 DA H1' H 1 6.514 0.002 . 1 . . . A 8 DA H1' . 25378 1 73 . 1 1 8 8 DA H2 H 1 8.262 0.001 . 1 . . . A 8 DA H2 . 25378 1 74 . 1 1 8 8 DA H2' H 1 3.016 0.001 . 1 . . . A 8 DA H2' . 25378 1 75 . 1 1 8 8 DA H2'' H 1 2.872 0.000 . 1 . . . A 8 DA H2'' . 25378 1 76 . 1 1 8 8 DA H3' H 1 5.149 0.002 . 1 . . . A 8 DA H3' . 25378 1 77 . 1 1 8 8 DA H4' H 1 4.535 0.004 . 1 . . . A 8 DA H4' . 25378 1 78 . 1 1 8 8 DA H5' H 1 4.187 0.026 . 2 . . . A 8 DA H5' . 25378 1 79 . 1 1 8 8 DA H5'' H 1 4.187 0.026 . 2 . . . A 8 DA H5'' . 25378 1 80 . 1 1 8 8 DA H8 H 1 8.468 0.002 . 1 . . . A 8 DA H8 . 25378 1 81 . 1 1 9 9 8OG H1 H 1 12.106 0.001 . 1 . . . A 9 8OG H1 . 25378 1 82 . 1 1 9 9 8OG H1' H 1 5.954 0.001 . 1 . . . A 9 8OG H1' . 25378 1 83 . 1 1 9 9 8OG H2' H 1 3.510 0.001 . 1 . . . A 9 8OG H2' . 25378 1 84 . 1 1 9 9 8OG H2'' H 1 2.880 0.002 . 1 . . . A 9 8OG H2'' . 25378 1 85 . 1 1 9 9 8OG H3' H 1 5.000 0.001 . 1 . . . A 9 8OG H3' . 25378 1 86 . 1 1 9 9 8OG H4' H 1 4.325 0.002 . 1 . . . A 9 8OG H4' . 25378 1 87 . 1 1 9 9 8OG H5' H 1 4.039 0.003 . 2 . . . A 9 8OG H5' . 25378 1 88 . 1 1 9 9 8OG H5'' H 1 4.039 0.003 . 2 . . . A 9 8OG H5'' . 25378 1 89 . 1 1 9 9 8OG H7 H 1 11.948 0.001 . 1 . . . A 9 8OG H7 . 25378 1 90 . 1 1 10 10 DG H1 H 1 12.161 0.000 . 1 . . . A 10 DG H1 . 25378 1 91 . 1 1 10 10 DG H1' H 1 5.656 0.002 . 1 . . . A 10 DG H1' . 25378 1 92 . 1 1 10 10 DG H2' H 1 2.643 0.002 . 2 . . . A 10 DG H2' . 25378 1 93 . 1 1 10 10 DG H2'' H 1 2.643 0.002 . 2 . . . A 10 DG H2'' . 25378 1 94 . 1 1 10 10 DG H3' H 1 5.047 0.002 . 1 . . . A 10 DG H3' . 25378 1 95 . 1 1 10 10 DG H4' H 1 4.318 0.002 . 1 . . . A 10 DG H4' . 25378 1 96 . 1 1 10 10 DG H5' H 1 4.235 0.023 . 2 . . . A 10 DG H5' . 25378 1 97 . 1 1 10 10 DG H5'' H 1 4.235 0.023 . 2 . . . A 10 DG H5'' . 25378 1 98 . 1 1 10 10 DG H8 H 1 8.105 0.002 . 1 . . . A 10 DG H8 . 25378 1 99 . 1 1 11 11 DG H1 H 1 11.296 0.001 . 1 . . . A 11 DG H1 . 25378 1 100 . 1 1 11 11 DG H1' H 1 6.328 0.002 . 1 . . . A 11 DG H1' . 25378 1 101 . 1 1 11 11 DG H2' H 1 2.688 0.001 . 1 . . . A 11 DG H2' . 25378 1 102 . 1 1 11 11 DG H2'' H 1 2.576 0.002 . 1 . . . A 11 DG H2'' . 25378 1 103 . 1 1 11 11 DG H3' H 1 5.080 0.002 . 1 . . . A 11 DG H3' . 25378 1 104 . 1 1 11 11 DG H4' H 1 4.539 0.001 . 1 . . . A 11 DG H4' . 25378 1 105 . 1 1 11 11 DG H5' H 1 4.276 0.034 . 2 . . . A 11 DG H5' . 25378 1 106 . 1 1 11 11 DG H5'' H 1 4.276 0.034 . 2 . . . A 11 DG H5'' . 25378 1 107 . 1 1 11 11 DG H8 H 1 7.960 0.003 . 1 . . . A 11 DG H8 . 25378 1 108 . 1 1 12 12 DT H1' H 1 6.284 0.001 . 1 . . . A 12 DT H1' . 25378 1 109 . 1 1 12 12 DT H2' H 1 2.423 0.001 . 1 . . . A 12 DT H2' . 25378 1 110 . 1 1 12 12 DT H2'' H 1 2.507 0.002 . 1 . . . A 12 DT H2'' . 25378 1 111 . 1 1 12 12 DT H3' H 1 4.724 0.002 . 1 . . . A 12 DT H3' . 25378 1 112 . 1 1 12 12 DT H4' H 1 4.232 0.000 . 1 . . . A 12 DT H4' . 25378 1 113 . 1 1 12 12 DT H5' H 1 4.159 0.001 . 1 . . . A 12 DT H5' . 25378 1 114 . 1 1 12 12 DT H5'' H 1 4.089 0.001 . 1 . . . A 12 DT H5'' . 25378 1 115 . 1 1 12 12 DT H6 H 1 7.602 0.001 . 1 . . . A 12 DT H6 . 25378 1 116 . 1 1 12 12 DT H71 H 1 1.897 0.002 . 2 . . . A 12 DT H71 . 25378 1 117 . 1 1 12 12 DT H72 H 1 1.897 0.002 . 2 . . . A 12 DT H72 . 25378 1 118 . 1 1 12 12 DT H73 H 1 1.897 0.002 . 2 . . . A 12 DT H73 . 25378 1 119 . 1 1 13 13 DT H1' H 1 5.397 0.004 . 1 . . . A 13 DT H1' . 25378 1 120 . 1 1 13 13 DT H2' H 1 1.365 0.001 . 1 . . . A 13 DT H2' . 25378 1 121 . 1 1 13 13 DT H2'' H 1 2.210 0.001 . 1 . . . A 13 DT H2'' . 25378 1 122 . 1 1 13 13 DT H3' H 1 4.526 0.002 . 1 . . . A 13 DT H3' . 25378 1 123 . 1 1 13 13 DT H4' H 1 3.999 0.003 . 1 . . . A 13 DT H4' . 25378 1 124 . 1 1 13 13 DT H5' H 1 3.612 0.002 . 1 . . . A 13 DT H5' . 25378 1 125 . 1 1 13 13 DT H5'' H 1 3.895 0.005 . 1 . . . A 13 DT H5'' . 25378 1 126 . 1 1 13 13 DT H6 H 1 6.644 0.002 . 1 . . . A 13 DT H6 . 25378 1 127 . 1 1 13 13 DT H71 H 1 1.337 0.005 . 2 . . . A 13 DT H71 . 25378 1 128 . 1 1 13 13 DT H72 H 1 1.337 0.005 . 2 . . . A 13 DT H72 . 25378 1 129 . 1 1 13 13 DT H73 H 1 1.337 0.005 . 2 . . . A 13 DT H73 . 25378 1 130 . 1 1 14 14 DA H1' H 1 6.299 0.003 . 1 . . . A 14 DA H1' . 25378 1 131 . 1 1 14 14 DA H2 H 1 7.394 0.002 . 1 . . . A 14 DA H2 . 25378 1 132 . 1 1 14 14 DA H2' H 1 2.236 0.004 . 1 . . . A 14 DA H2' . 25378 1 133 . 1 1 14 14 DA H2'' H 1 2.490 0.001 . 1 . . . A 14 DA H2'' . 25378 1 134 . 1 1 14 14 DA H3' H 1 4.669 0.002 . 1 . . . A 14 DA H3' . 25378 1 135 . 1 1 14 14 DA H4' H 1 4.157 0.002 . 1 . . . A 14 DA H4' . 25378 1 136 . 1 1 14 14 DA H5' H 1 2.793 0.002 . 1 . . . A 14 DA H5' . 25378 1 137 . 1 1 14 14 DA H5'' H 1 3.460 0.001 . 1 . . . A 14 DA H5'' . 25378 1 138 . 1 1 14 14 DA H8 H 1 7.772 0.001 . 1 . . . A 14 DA H8 . 25378 1 139 . 1 1 15 15 DG H1 H 1 11.365 0.001 . 1 . . . A 15 DG H1 . 25378 1 140 . 1 1 15 15 DG H1' H 1 6.120 0.001 . 1 . . . A 15 DG H1' . 25378 1 141 . 1 1 15 15 DG H2' H 1 3.536 0.008 . 1 . . . A 15 DG H2' . 25378 1 142 . 1 1 15 15 DG H2'' H 1 3.021 0.006 . 1 . . . A 15 DG H2'' . 25378 1 143 . 1 1 15 15 DG H3' H 1 4.888 0.001 . 1 . . . A 15 DG H3' . 25378 1 144 . 1 1 15 15 DG H4' H 1 4.479 0.000 . 1 . . . A 15 DG H4' . 25378 1 145 . 1 1 15 15 DG H5' H 1 4.243 0.000 . 1 . . . A 15 DG H5' . 25378 1 146 . 1 1 15 15 DG H5'' H 1 4.302 0.002 . 1 . . . A 15 DG H5'' . 25378 1 147 . 1 1 15 15 DG H8 H 1 7.370 0.003 . 1 . . . A 15 DG H8 . 25378 1 148 . 1 1 16 16 DG H1 H 1 11.239 0.001 . 1 . . . A 16 DG H1 . 25378 1 149 . 1 1 16 16 DG H1' H 1 5.794 0.002 . 1 . . . A 16 DG H1' . 25378 1 150 . 1 1 16 16 DG H2' H 1 2.543 0.002 . 2 . . . A 16 DG H2' . 25378 1 151 . 1 1 16 16 DG H2'' H 1 2.543 0.002 . 2 . . . A 16 DG H2'' . 25378 1 152 . 1 1 16 16 DG H3' H 1 5.016 0.001 . 1 . . . A 16 DG H3' . 25378 1 153 . 1 1 16 16 DG H4' H 1 4.256 0.001 . 1 . . . A 16 DG H4' . 25378 1 154 . 1 1 16 16 DG H5' H 1 4.205 0.000 . 2 . . . A 16 DG H5' . 25378 1 155 . 1 1 16 16 DG H5'' H 1 4.205 0.000 . 2 . . . A 16 DG H5'' . 25378 1 156 . 1 1 16 16 DG H8 H 1 7.346 0.002 . 1 . . . A 16 DG H8 . 25378 1 157 . 1 1 17 17 3ZO H1 H 1 11.421 0.002 . 1 . . . A 17 3ZO H1 . 25378 1 158 . 1 1 17 17 3ZO H1' H 1 6.107 0.001 . 1 . . . A 17 3ZO H1' . 25378 1 159 . 1 1 17 17 3ZO H2' H 1 2.672 0.001 . 1 . . . A 17 3ZO H2' . 25378 1 160 . 1 1 17 17 3ZO H2'' H 1 2.648 0.000 . 1 . . . A 17 3ZO H2'' . 25378 1 161 . 1 1 17 17 3ZO H3' H 1 5.152 0.002 . 1 . . . A 17 3ZO H3' . 25378 1 162 . 1 1 17 17 3ZO H4' H 1 4.388 0.003 . 1 . . . A 17 3ZO H4' . 25378 1 163 . 1 1 17 17 3ZO H5' H 1 4.305 0.000 . 2 . . . A 17 3ZO H5' . 25378 1 164 . 1 1 17 17 3ZO H5'' H 1 4.305 0.000 . 2 . . . A 17 3ZO H5'' . 25378 1 165 . 1 1 17 17 3ZO H8 H 1 7.556 0.003 . 1 . . . A 17 3ZO H8 . 25378 1 166 . 1 1 18 18 DT H1' H 1 6.353 0.002 . 1 . . . A 18 DT H1' . 25378 1 167 . 1 1 18 18 DT H2' H 1 2.396 0.003 . 1 . . . A 18 DT H2' . 25378 1 168 . 1 1 18 18 DT H2'' H 1 2.573 0.004 . 1 . . . A 18 DT H2'' . 25378 1 169 . 1 1 18 18 DT H3' H 1 4.910 0.002 . 1 . . . A 18 DT H3' . 25378 1 170 . 1 1 18 18 DT H4' H 1 4.413 0.001 . 1 . . . A 18 DT H4' . 25378 1 171 . 1 1 18 18 DT H5' H 1 4.244 0.071 . 2 . . . A 18 DT H5' . 25378 1 172 . 1 1 18 18 DT H5'' H 1 4.244 0.071 . 2 . . . A 18 DT H5'' . 25378 1 173 . 1 1 18 18 DT H6 H 1 7.820 0.001 . 1 . . . A 18 DT H6 . 25378 1 174 . 1 1 18 18 DT H71 H 1 1.978 0.002 . 2 . . . A 18 DT H71 . 25378 1 175 . 1 1 18 18 DT H72 H 1 1.978 0.002 . 2 . . . A 18 DT H72 . 25378 1 176 . 1 1 18 18 DT H73 H 1 1.978 0.002 . 2 . . . A 18 DT H73 . 25378 1 177 . 1 1 19 19 DT H1' H 1 5.782 0.003 . 1 . . . A 19 DT H1' . 25378 1 178 . 1 1 19 19 DT H2' H 1 0.999 0.002 . 1 . . . A 19 DT H2' . 25378 1 179 . 1 1 19 19 DT H2'' H 1 1.767 0.002 . 1 . . . A 19 DT H2'' . 25378 1 180 . 1 1 19 19 DT H3' H 1 4.664 0.001 . 1 . . . A 19 DT H3' . 25378 1 181 . 1 1 19 19 DT H4' H 1 4.156 0.001 . 1 . . . A 19 DT H4' . 25378 1 182 . 1 1 19 19 DT H5' H 1 3.942 0.019 . 2 . . . A 19 DT H5' . 25378 1 183 . 1 1 19 19 DT H5'' H 1 3.942 0.019 . 2 . . . A 19 DT H5'' . 25378 1 184 . 1 1 19 19 DT H6 H 1 7.203 0.002 . 1 . . . A 19 DT H6 . 25378 1 185 . 1 1 19 19 DT H71 H 1 1.544 0.002 . 2 . . . A 19 DT H71 . 25378 1 186 . 1 1 19 19 DT H72 H 1 1.544 0.002 . 2 . . . A 19 DT H72 . 25378 1 187 . 1 1 19 19 DT H73 H 1 1.544 0.002 . 2 . . . A 19 DT H73 . 25378 1 188 . 1 1 20 20 DA H1' H 1 6.170 0.005 . 1 . . . A 20 DA H1' . 25378 1 189 . 1 1 20 20 DA H2 H 1 8.099 0.002 . 1 . . . A 20 DA H2 . 25378 1 190 . 1 1 20 20 DA H2' H 1 2.919 0.000 . 1 . . . A 20 DA H2' . 25378 1 191 . 1 1 20 20 DA H2'' H 1 2.801 0.006 . 1 . . . A 20 DA H2'' . 25378 1 192 . 1 1 20 20 DA H3' H 1 4.997 0.001 . 1 . . . A 20 DA H3' . 25378 1 193 . 1 1 20 20 DA H4' H 1 4.343 0.003 . 1 . . . A 20 DA H4' . 25378 1 194 . 1 1 20 20 DA H5' H 1 3.804 0.003 . 1 . . . A 20 DA H5' . 25378 1 195 . 1 1 20 20 DA H5'' H 1 3.986 0.002 . 1 . . . A 20 DA H5'' . 25378 1 196 . 1 1 20 20 DA H8 H 1 8.085 0.001 . 1 . . . A 20 DA H8 . 25378 1 197 . 1 1 21 21 DG H1 H 1 11.990 0.002 . 1 . . . A 21 DG H1 . 25378 1 198 . 1 1 21 21 DG H1' H 1 6.017 0.001 . 1 . . . A 21 DG H1' . 25378 1 199 . 1 1 21 21 DG H2' H 1 3.468 0.004 . 1 . . . A 21 DG H2' . 25378 1 200 . 1 1 21 21 DG H2'' H 1 2.985 0.008 . 1 . . . A 21 DG H2'' . 25378 1 201 . 1 1 21 21 DG H3' H 1 4.998 0.002 . 1 . . . A 21 DG H3' . 25378 1 202 . 1 1 21 21 DG H4' H 1 4.418 0.001 . 1 . . . A 21 DG H4' . 25378 1 203 . 1 1 21 21 DG H5' H 1 4.243 0.067 . 2 . . . A 21 DG H5' . 25378 1 204 . 1 1 21 21 DG H5'' H 1 4.243 0.067 . 2 . . . A 21 DG H5'' . 25378 1 205 . 1 1 21 21 DG H8 H 1 7.291 0.002 . 1 . . . A 21 DG H8 . 25378 1 206 . 1 1 22 22 DG H1 H 1 11.594 0.001 . 1 . . . A 22 DG H1 . 25378 1 207 . 1 1 22 22 DG H1' H 1 5.799 0.001 . 1 . . . A 22 DG H1' . 25378 1 208 . 1 1 22 22 DG H2' H 1 2.643 0.003 . 1 . . . A 22 DG H2' . 25378 1 209 . 1 1 22 22 DG H2'' H 1 2.722 0.004 . 1 . . . A 22 DG H2'' . 25378 1 210 . 1 1 22 22 DG H3' H 1 5.074 0.002 . 1 . . . A 22 DG H3' . 25378 1 211 . 1 1 22 22 DG H4' H 1 4.421 0.004 . 1 . . . A 22 DG H4' . 25378 1 212 . 1 1 22 22 DG H5' H 1 4.307 0.002 . 1 . . . A 22 DG H5' . 25378 1 213 . 1 1 22 22 DG H5'' H 1 4.248 0.001 . 1 . . . A 22 DG H5'' . 25378 1 214 . 1 1 22 22 DG H8 H 1 8.031 0.002 . 1 . . . A 22 DG H8 . 25378 1 215 . 1 1 23 23 DG H1 H 1 10.658 0.002 . 1 . . . A 23 DG H1 . 25378 1 216 . 1 1 23 23 DG H1' H 1 5.888 0.004 . 1 . . . A 23 DG H1' . 25378 1 217 . 1 1 23 23 DG H2' H 1 2.158 0.002 . 1 . . . A 23 DG H2' . 25378 1 218 . 1 1 23 23 DG H2'' H 1 2.539 0.001 . 1 . . . A 23 DG H2'' . 25378 1 219 . 1 1 23 23 DG H3' H 1 4.934 0.002 . 1 . . . A 23 DG H3' . 25378 1 220 . 1 1 23 23 DG H4' H 1 4.418 0.000 . 1 . . . A 23 DG H4' . 25378 1 221 . 1 1 23 23 DG H5' H 1 4.172 0.001 . 1 . . . A 23 DG H5' . 25378 1 222 . 1 1 23 23 DG H5'' H 1 4.256 0.002 . 1 . . . A 23 DG H5'' . 25378 1 223 . 1 1 23 23 DG H8 H 1 7.394 0.002 . 1 . . . A 23 DG H8 . 25378 1 224 . 1 1 24 24 DA H1' H 1 6.145 0.003 . 1 . . . A 24 DA H1' . 25378 1 225 . 1 1 24 24 DA H2 H 1 7.544 0.001 . 1 . . . A 24 DA H2 . 25378 1 226 . 1 1 24 24 DA H2' H 1 2.715 0.001 . 1 . . . A 24 DA H2' . 25378 1 227 . 1 1 24 24 DA H2'' H 1 2.438 0.001 . 1 . . . A 24 DA H2'' . 25378 1 228 . 1 1 24 24 DA H3' H 1 4.711 0.002 . 1 . . . A 24 DA H3' . 25378 1 229 . 1 1 24 24 DA H4' H 1 4.235 0.001 . 1 . . . A 24 DA H4' . 25378 1 230 . 1 1 24 24 DA H5' H 1 4.170 0.001 . 2 . . . A 24 DA H5' . 25378 1 231 . 1 1 24 24 DA H5'' H 1 4.170 0.001 . 2 . . . A 24 DA H5'' . 25378 1 232 . 1 1 24 24 DA H8 H 1 7.888 0.001 . 1 . . . A 24 DA H8 . 25378 1 stop_ save_