data_19592 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19592 _Entry.Title ; Molecular Binding of TFF1 Estrogen Response Element by a DNA Bis-intercalating Anticancer Drug XR5944 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-10-30 _Entry.Accession_date 2013-10-30 _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 Clement Lin . . . 19592 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' . 19592 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'breast cancer drug' . 19592 'DNA bis-intercalation' . 19592 'ERE-targeting small molecule anticancer drug' . 19592 'NMR solution structure' . 19592 'TFF1 estrogen response elemnt' . 19592 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19592 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 287 19592 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 . . 2014-06-05 2013-10-30 update BMRB 'update entry citation' 19592 1 . . 2014-04-11 2013-10-30 original author 'original release' 19592 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2mg8 'BMRB Entry Tracking System' 19592 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19592 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24711371 _Citation.Full_citation . _Citation.Title 'Solution structure of a 2:1 complex of anticancer drug XR5944 with TFF1 estrogen response element: insights into DNA recognition by a bis-intercalator.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 42 _Citation.Journal_issue 9 _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 6012 _Citation.Page_last 6024 _Citation.Year 2014 _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 Clement Lin . . . 19592 1 2 Raveendra Mathad . I. . 19592 1 3 Zhenjiang Zhang . . . 19592 1 4 Neil Sidell . . . 19592 1 5 Danzhou Yang . . . 19592 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19592 _Assembly.ID 1 _Assembly.Name 'Molecular Binding of TFF1 Estrogen Response Element' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 5'-D(*AP*GP*GP*TP*CP*AP*CP*GP*GP*TP*GP*GP*CP*CP*A)-3' 1 $DNA_Strand_1 A . yes native no no . . . 19592 1 2 5'-D(*TP*GP*GP*CP*CP*AP*CP*CP*GP*TP*GP*AP*CP*CP*T)-3' 2 $DNA_Strand_2 B . yes native no no . . . 19592 1 3 'XR5944, 1' 3 $entity_XR2 C . no native no no . . . 19592 1 4 'XR5944, 2' 3 $entity_XR2 D . no native no no . . . 19592 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_Strand_1 _Entity.Sf_category entity _Entity.Sf_framecode DNA_Strand_1 _Entity.Entry_ID 19592 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_Strand_1 _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 AGGTCACGGTGGCCA _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 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DA . 19592 1 2 . DG . 19592 1 3 . DG . 19592 1 4 . DT . 19592 1 5 . DC . 19592 1 6 . DA . 19592 1 7 . DC . 19592 1 8 . DG . 19592 1 9 . DG . 19592 1 10 . DT . 19592 1 11 . DG . 19592 1 12 . DG . 19592 1 13 . DC . 19592 1 14 . DC . 19592 1 15 . DA . 19592 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DA 1 1 19592 1 . DG 2 2 19592 1 . DG 3 3 19592 1 . DT 4 4 19592 1 . DC 5 5 19592 1 . DA 6 6 19592 1 . DC 7 7 19592 1 . DG 8 8 19592 1 . DG 9 9 19592 1 . DT 10 10 19592 1 . DG 11 11 19592 1 . DG 12 12 19592 1 . DC 13 13 19592 1 . DC 14 14 19592 1 . DA 15 15 19592 1 stop_ save_ save_DNA_Strand_2 _Entity.Sf_category entity _Entity.Sf_framecode DNA_Strand_2 _Entity.Entry_ID 19592 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_Strand_2 _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 TGGCCACCGTGACCT _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 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . 19592 2 2 . DG . 19592 2 3 . DG . 19592 2 4 . DC . 19592 2 5 . DC . 19592 2 6 . DA . 19592 2 7 . DC . 19592 2 8 . DC . 19592 2 9 . DG . 19592 2 10 . DT . 19592 2 11 . DG . 19592 2 12 . DA . 19592 2 13 . DC . 19592 2 14 . DC . 19592 2 15 . DT . 19592 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 . DT 1 1 19592 2 . DG 2 2 19592 2 . DG 3 3 19592 2 . DC 4 4 19592 2 . DC 5 5 19592 2 . DA 6 6 19592 2 . DC 7 7 19592 2 . DC 8 8 19592 2 . DG 9 9 19592 2 . DT 10 10 19592 2 . DG 11 11 19592 2 . DA 12 12 19592 2 . DC 13 13 19592 2 . DC 14 14 19592 2 . DT 15 15 19592 2 stop_ save_ save_entity_XR2 _Entity.Sf_category entity _Entity.Sf_framecode entity_XR2 _Entity.Entry_ID 19592 _Entity.ID 3 _Entity.BMRB_code XR2 _Entity.Name 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID XR2 _Entity.Nonpolymer_comp_label $chem_comp_XR2 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 590.718 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM BMRB 19592 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM BMRB 19592 3 XR2 'Three letter code' 19592 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 XR2 $chem_comp_XR2 19592 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 XR2 C 19592 3 2 1 XR2 C' 19592 3 3 1 XR2 C1 19592 3 4 1 XR2 C1' 19592 3 5 1 XR2 C11 19592 3 6 1 XR2 C12 19592 3 7 1 XR2 C13 19592 3 8 1 XR2 C14 19592 3 9 1 XR2 C2 19592 3 10 1 XR2 C2' 19592 3 11 1 XR2 C3 19592 3 12 1 XR2 C3' 19592 3 13 1 XR2 C4 19592 3 14 1 XR2 C4' 19592 3 15 1 XR2 C6 19592 3 16 1 XR2 C6' 19592 3 17 1 XR2 C7 19592 3 18 1 XR2 C7' 19592 3 19 1 XR2 C8 19592 3 20 1 XR2 C8' 19592 3 21 1 XR2 C9 19592 3 22 1 XR2 C9' 19592 3 23 1 XR2 C9A 19592 3 24 1 XR2 C9X 19592 3 25 1 XR2 CA 19592 3 26 1 XR2 CA' 19592 3 27 1 XR2 CB 19592 3 28 1 XR2 CB' 19592 3 29 1 XR2 CBX 19592 3 30 1 XR2 CCX 19592 3 31 1 XR2 CD 19592 3 32 1 XR2 CD' 19592 3 33 1 XR2 CDX 19592 3 34 1 XR2 CEX 19592 3 35 1 XR2 H10 19592 3 36 1 XR2 H10' 19592 3 37 1 XR2 H2 19592 3 38 1 XR2 H2' 19592 3 39 1 XR2 H3 19592 3 40 1 XR2 H3' 19592 3 41 1 XR2 H4 19592 3 42 1 XR2 H4' 19592 3 43 1 XR2 H6 19592 3 44 1 XR2 H6' 19592 3 45 1 XR2 H7 19592 3 46 1 XR2 H7' 19592 3 47 1 XR2 H8 19592 3 48 1 XR2 H8' 19592 3 49 1 XR2 H91 19592 3 50 1 XR2 H91' 19592 3 51 1 XR2 H92 19592 3 52 1 XR2 H92' 19592 3 53 1 XR2 H93 19592 3 54 1 XR2 H93' 19592 3 55 1 XR2 HA1 19592 3 56 1 XR2 HA1' 19592 3 57 1 XR2 HA2 19592 3 58 1 XR2 HA2' 19592 3 59 1 XR2 HB1 19592 3 60 1 XR2 HB1' 19592 3 61 1 XR2 HB2 19592 3 62 1 XR2 HB2' 19592 3 63 1 XR2 HD1 19592 3 64 1 XR2 HD1' 19592 3 65 1 XR2 HD2 19592 3 66 1 XR2 HD2' 19592 3 67 1 XR2 HG1 19592 3 68 1 XR2 HG1' 19592 3 69 1 XR2 HG2 19592 3 70 1 XR2 HG2' 19592 3 71 1 XR2 HN 19592 3 72 1 XR2 HN' 19592 3 73 1 XR2 N 19592 3 74 1 XR2 N' 19592 3 75 1 XR2 N10 19592 3 76 1 XR2 N5 19592 3 77 1 XR2 N5' 19592 3 78 1 XR2 NAX 19592 3 79 1 XR2 NG 19592 3 80 1 XR2 NG' 19592 3 81 1 XR2 O 19592 3 82 1 XR2 O' 19592 3 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 19592 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_Strand_1 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19592 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 19592 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_Strand_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19592 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_XR2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_XR2 _Chem_comp.Entry_ID 19592 _Chem_comp.ID XR2 _Chem_comp.Provenance PDB _Chem_comp.Name 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code XR2 _Chem_comp.PDB_code XR2 _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code XR2 _Chem_comp.Number_atoms_all 82 _Chem_comp.Number_atoms_nh 44 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C34H34N8O2/c1-21-7-3-11-25-29(21)41-31-23(9-5-13-27(31)39-25)33(43)37-19-17-35-15-16-36-18-20-38-34(44)24-10-6-14-28-32(24)42-30-22(2)8-4-12-26(30)40-28/h3-14,35-36H,15-20H2,1-2H3,(H,37,43)(H,38,44)/p+4 _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 4 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H38 N8 O2' _Chem_comp.Formula_weight 590.718 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 Cc1cccc2c1[nH+]c3c(cccc3n2)C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c4cccc5c4[nH+]c6c(cccc6n5)C SMILES 'OpenEye OEToolkits' 1.7.2 19592 XR2 Cc1cccc2c1[nH+]c3c(cccc3n2)C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c4cccc5c4[nH+]c6c(cccc6n5)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 19592 XR2 Cc1cccc2nc3cccc(C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c4cccc5nc6cccc(C)c6[nH+]c45)c3[nH+]c12 SMILES CACTVS 3.370 19592 XR2 Cc1cccc2nc3cccc(C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c4cccc5nc6cccc(C)c6[nH+]c45)c3[nH+]c12 SMILES_CANONICAL CACTVS 3.370 19592 XR2 InChI=1S/C34H34N8O2/c1-21-7-3-11-25-29(21)41-31-23(9-5-13-27(31)39-25)33(43)37-19-17-35-15-16-36-18-20-38-34(44)24-10-6-14-28-32(24)42-30-22(2)8-4-12-26(30)40-28/h3-14,35-36H,15-20H2,1-2H3,(H,37,43)(H,38,44)/p+4 InChI InChI 1.03 19592 XR2 O=C(c2c1[nH+]c3c(cccc3nc1ccc2)C)NCC[NH2+]CC[NH2+]CCNC(=O)c5c4[nH+]c6c(nc4ccc5)cccc6C SMILES ACDLabs 12.01 19592 XR2 SFOADSRLCHRTKT-UHFFFAOYSA-R InChIKey InChI 1.03 19592 XR2 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-[(9-methylphenazin-10-ium-1-yl)carbonylamino]ethyl-[2-[2-[(9-methylphenazin-10-ium-1-yl)carbonylamino]ethylazaniumyl]ethyl]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 19592 XR2 4,4'-[ethane-1,2-diylbis(ammonioethane-2,1-diylcarbamoyl)]bis(6-methylphenazin-5-ium) 'SYSTEMATIC NAME' ACDLabs 12.01 19592 XR2 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 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -0.019 . 5.181 . 2.156 . 7.773 0.364 1.599 1 . 19592 XR2 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -0.997 . 4.797 . 3.062 . 7.624 -0.304 0.445 2 . 19592 XR2 C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -2.342 . 4.915 . 2.747 . 8.732 -0.711 -0.382 3 . 19592 XR2 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -2.704 . 5.430 . 1.503 . 10.006 -0.459 -0.073 4 . 19592 XR2 C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . -1.721 . 5.823 . 0.586 . 10.312 0.272 1.176 5 . 19592 XR2 C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . -0.372 . 5.698 . 0.918 . 9.150 0.701 2.048 6 . 19592 XR2 N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . -2.154 . 6.310 . -0.590 . 11.537 0.537 1.512 7 . 19592 XR2 N10 N10 N10 N10 . N . . N 1 . . . 1 yes no . . . . 0.568 . 6.097 . -0.004 . 9.380 1.338 3.143 8 . 19592 XR2 C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . -1.210 . 6.687 . -1.469 . 11.751 1.234 2.713 9 . 19592 XR2 C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 0.154 . 6.598 . -1.218 . 10.690 1.637 3.532 10 . 19592 XR2 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -1.656 . 7.195 . -2.693 . 13.056 1.537 3.111 11 . 19592 XR2 C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . -0.743 . 7.615 . -3.660 . 13.289 2.230 4.302 12 . 19592 XR2 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 0.624 . 7.519 . -3.404 . 12.218 2.624 5.106 13 . 19592 XR2 C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 1.078 . 7.027 . -2.218 . 10.911 2.329 4.724 14 . 19592 XR2 C9A C9A C9A C9A . C . . N 0 . . . 1 no no . . . . 2.584 . 6.951 . -1.963 . 9.801 2.772 5.623 15 . 19592 XR2 C C C C . C . . N 0 . . . 1 no no . . . . 1.422 . 4.970 . 2.568 . 6.538 0.702 2.316 16 . 19592 XR2 O O O O . O . . N 0 . . . 1 no no . . . . 2.325 . 5.632 . 2.062 . 6.059 -0.070 3.145 17 . 19592 XR2 N N N N . N . . N 0 . . . 1 no no . . . . 1.673 . 3.872 . 3.246 . 6.021 1.930 1.947 18 . 19592 XR2 CA CA CA CA . C . . N 0 . . . 1 no no . . . . 2.910 . 3.065 . 3.005 . 4.809 2.481 2.512 19 . 19592 XR2 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 2.895 . 2.722 . 1.509 . 5.132 3.309 3.742 20 . 19592 XR2 NG NG NG NG . N . . N 1 . . . 1 no no . . . . 1.737 . 1.790 . 1.316 . 6.081 4.390 3.383 21 . 19592 XR2 CD CD CD CD . C . . N 0 . . . 1 no no . . . . 2.291 . 0.503 . 0.789 . 6.425 5.304 4.506 22 . 19592 XR2 N' N' N' N' . N . . N 0 . . . 1 no no . . . . . . . . . . 10.609 5.177 1.580 23 . 19592 XR2 C' C' C' C' . C . . N 0 . . . 1 no no . . . . . . . . . . 10.633 5.482 0.252 24 . 19592 XR2 O' O' O' O' . O . . N 0 . . . 1 no no . . . . . . . . . . 10.862 6.568 -0.268 25 . 19592 XR2 C1' C1' C1' C1' . C . . N 0 . . . 1 yes no . . . . . . . . . . 10.340 4.299 -0.577 26 . 19592 XR2 C2' C2' C2' C2' . C . . N 0 . . . 1 yes no . . . . . . . . . . 11.396 3.561 -0.950 27 . 19592 XR2 C3' C3' C3' C3' . C . . N 0 . . . 1 yes no . . . . . . . . . . 11.285 2.374 -1.760 28 . 19592 XR2 C4' C4' C4' C4' . C . . N 0 . . . 1 yes no . . . . . . . . . . 10.119 1.903 -2.211 29 . 19592 XR2 CCX CCX CCX C12' . C . . N 0 . . . 1 yes no . . . . . . . . . . 8.874 2.624 -1.873 30 . 19592 XR2 N5' N5' N5' N5' . N . . N 0 . . . 1 yes no . . . . . . . . . . 7.721 2.200 -2.293 31 . 19592 XR2 CDX CDX CDX C13' . C . . N 0 . . . 1 yes no . . . . . . . . . . 6.581 2.937 -1.933 32 . 19592 XR2 CEX CEX CEX C14' . C . . N 0 . . . 1 yes no . . . . . . . . . . 6.666 4.093 -1.148 33 . 19592 XR2 NAX NAX NAX N10' . N . . N 1 . . . 1 yes no . . . . . . . . . . 7.922 4.526 -0.710 34 . 19592 XR2 CBX CBX CBX C11' . C . . N 0 . . . 1 yes no . . . . . . . . . . 8.986 3.873 -1.023 35 . 19592 XR2 C9' C9' C9' C9' . C . . N 0 . . . 1 yes no . . . . . . . . . . 5.528 4.820 -0.795 36 . 19592 XR2 C8' C8' C8' C8' . C . . N 0 . . . 1 yes no . . . . . . . . . . 4.279 4.384 -1.235 37 . 19592 XR2 C7' C7' C7' C7' . C . . N 0 . . . 1 yes no . . . . . . . . . . 4.175 3.233 -2.017 38 . 19592 XR2 C6' C6' C6' C6' . C . . N 0 . . . 1 yes no . . . . . . . . . . 5.321 2.513 -2.365 39 . 19592 XR2 C9X C9X C9X C9A' . C . . N 0 . . . 1 no no . . . . . . . . . . 5.584 6.060 0.039 40 . 19592 XR2 CA' CA' CA' CA' . C . . N 0 . . . 1 no no . . . . . . . . . . 10.876 6.198 2.618 41 . 19592 XR2 CB' CB' CB' CB' . C . . N 0 . . . 1 no no . . . . . . . . . . 9.584 6.875 3.033 42 . 19592 XR2 NG' NG' NG' NG' . N . . N 1 . . . 1 no no . . . . . . . . . . 8.620 5.856 3.532 43 . 19592 XR2 CD' CD' CD' CD' . C . . N 0 . . . 1 no no . . . . . . . . . . 7.338 6.415 4.025 44 . 19592 XR2 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -0.707 . 4.401 . 4.024 . 6.639 -0.575 0.074 45 . 19592 XR2 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -3.099 . 4.612 . 3.455 . 8.494 -1.246 -1.295 46 . 19592 XR2 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -3.748 . 5.526 . 1.245 . 10.823 -0.774 -0.710 47 . 19592 XR2 H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 1.543 . 6.024 . 0.206 . 8.621 1.641 3.754 48 . 19592 XR2 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -2.716 . 7.263 . -2.891 . 13.901 1.238 2.497 49 . 19592 XR2 H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -1.093 . 8.012 . -4.601 . 14.306 2.461 4.603 50 . 19592 XR2 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 1.331 . 7.839 . -4.155 . 12.417 3.162 6.030 51 . 19592 XR2 H91 H91 H91 H91 . H . . N 0 . . . 1 no no . . . . 3.119 . 6.933 . -2.924 . 9.617 3.845 5.496 52 . 19592 XR2 H92 H92 H92 H92 . H . . N 0 . . . 1 no no . . . . 2.902 . 7.830 . -1.383 . 8.874 2.229 5.402 53 . 19592 XR2 H93 H93 H93 H93 . H . . N 0 . . . 1 no no . . . . 2.814 . 6.036 . -1.398 . 10.043 2.579 6.674 54 . 19592 XR2 HN HN HN HN . H . . N 0 . . . 1 no no . . . . 1.021 . 3.568 . 3.940 . 6.517 2.473 1.246 55 . 19592 XR2 HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 3.809 . 3.643 . 3.264 . 4.126 1.659 2.753 56 . 19592 XR2 HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . 2.930 . 2.159 . 3.628 . 4.332 3.108 1.752 57 . 19592 XR2 HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 2.768 . 3.631 . 0.903 . 5.621 2.705 4.511 58 . 19592 XR2 HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 3.842 . 2.261 . 1.191 . 4.245 3.792 4.163 59 . 19592 XR2 HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 1.268 . 1.635 . 2.186 . 6.948 3.973 3.013 60 . 19592 XR2 HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 1.072 . 2.178 . 0.678 . 5.688 4.945 2.608 61 . 19592 XR2 HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 3.093 . 0.558 . 0.038 . 6.882 4.692 5.291 62 . 19592 XR2 HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 2.851 . -0.194 . 1.430 . 5.478 5.711 4.871 63 . 19592 XR2 HN' HN' HN' HN' . H . . N 0 . . . 1 no no . . . . . . . . . . 10.406 4.238 1.860 64 . 19592 XR2 H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . . . . . . . 12.406 3.830 -0.651 65 . 19592 XR2 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . . . . . . . 12.207 1.854 -2.000 66 . 19592 XR2 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . . . . . . . 10.060 1.008 -2.819 67 . 19592 XR2 H10' H10' H10' H10' . H . . N 0 . . . 0 no no . . . . . . . . . . 7.962 5.371 -0.139 68 . 19592 XR2 H8' H8' H8' H8' . H . . N 0 . . . 1 no no . . . . . . . . . . 3.378 4.933 -0.973 69 . 19592 XR2 H7' H7' H7' H7' . H . . N 0 . . . 1 no no . . . . . . . . . . 3.201 2.896 -2.358 70 . 19592 XR2 H6' H6' H6' H6' . H . . N 0 . . . 1 no no . . . . . . . . . . 5.222 1.619 -2.975 71 . 19592 XR2 H91' H91' H91' H91' . H . . N 0 . . . 0 no no . . . . . . . . . . 4.903 5.972 0.893 72 . 19592 XR2 H92' H92' H92' H92' . H . . N 0 . . . 0 no no . . . . . . . . . . 6.598 6.237 0.416 73 . 19592 XR2 H93' H93' H93' H93' . H . . N 0 . . . 0 no no . . . . . . . . . . 5.300 6.943 -0.546 74 . 19592 XR2 HA1' HA1' HA1' HA1' . H . . N 0 . . . 0 no no . . . . . . . . . . 11.596 6.922 2.224 75 . 19592 XR2 HA2' HA2' HA2' HA2' . H . . N 0 . . . 0 no no . . . . . . . . . . 11.331 5.698 3.479 76 . 19592 XR2 HB1' HB1' HB1' HB1' . H . . N 0 . . . 0 no no . . . . . . . . . . 9.103 7.370 2.185 77 . 19592 XR2 HB2' HB2' HB2' HB2' . H . . N 0 . . . 0 no no . . . . . . . . . . 9.732 7.594 3.844 78 . 19592 XR2 HG1' HG1' HG1' HG1' . H . . N 0 . . . 0 no no . . . . . . . . . . 8.429 5.179 2.779 79 . 19592 XR2 HG2' HG2' HG2' HG2' . H . . N 0 . . . 0 no no . . . . . . . . . . 9.068 5.313 4.286 80 . 19592 XR2 HD1' HD1' HD1' HD1' . H . . N 0 . . . 0 no no . . . . . . . . . . 7.594 7.090 4.848 81 . 19592 XR2 HD2' HD2' HD2' HD2' . H . . N 0 . . . 0 no no . . . . . . . . . . 6.902 6.993 3.205 82 . 19592 XR2 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 C1 C2 yes N 1 . 19592 XR2 2 . SING C1 C11 yes N 2 . 19592 XR2 3 . SING C1 C no N 3 . 19592 XR2 4 . SING C2 C3 yes N 4 . 19592 XR2 5 . SING C2 H2 no N 5 . 19592 XR2 6 . DOUB C3 C4 yes N 6 . 19592 XR2 7 . SING C3 H3 no N 7 . 19592 XR2 8 . SING C4 C12 yes N 8 . 19592 XR2 9 . SING C4 H4 no N 9 . 19592 XR2 10 . SING C12 C11 yes N 10 . 19592 XR2 11 . DOUB C12 N5 yes N 11 . 19592 XR2 12 . DOUB C11 N10 yes N 12 . 19592 XR2 13 . SING N5 C13 yes N 13 . 19592 XR2 14 . SING N10 C14 yes N 14 . 19592 XR2 15 . SING N10 H10 no N 15 . 19592 XR2 16 . DOUB C13 C14 yes N 16 . 19592 XR2 17 . SING C13 C6 yes N 17 . 19592 XR2 18 . SING C14 C9 yes N 18 . 19592 XR2 19 . DOUB C6 C7 yes N 19 . 19592 XR2 20 . SING C6 H6 no N 20 . 19592 XR2 21 . SING C7 C8 yes N 21 . 19592 XR2 22 . SING C7 H7 no N 22 . 19592 XR2 23 . DOUB C8 C9 yes N 23 . 19592 XR2 24 . SING C8 H8 no N 24 . 19592 XR2 25 . SING C9 C9A no N 25 . 19592 XR2 26 . SING C9A H91 no N 26 . 19592 XR2 27 . SING C9A H92 no N 27 . 19592 XR2 28 . SING C9A H93 no N 28 . 19592 XR2 29 . DOUB C O no N 29 . 19592 XR2 30 . SING C N no N 30 . 19592 XR2 31 . SING N CA no N 31 . 19592 XR2 32 . SING N HN no N 32 . 19592 XR2 33 . SING CA CB no N 33 . 19592 XR2 34 . SING CA HA1 no N 34 . 19592 XR2 35 . SING CA HA2 no N 35 . 19592 XR2 36 . SING CB NG no N 36 . 19592 XR2 37 . SING CB HB1 no N 37 . 19592 XR2 38 . SING CB HB2 no N 38 . 19592 XR2 39 . SING NG CD no N 39 . 19592 XR2 40 . SING NG HG1 no N 40 . 19592 XR2 41 . SING NG HG2 no N 41 . 19592 XR2 42 . SING CD CD' no N 42 . 19592 XR2 43 . SING CD HD1 no N 43 . 19592 XR2 44 . SING CD HD2 no N 44 . 19592 XR2 45 . SING N' C' no N 45 . 19592 XR2 46 . SING N' CA' no N 46 . 19592 XR2 47 . SING N' HN' no N 47 . 19592 XR2 48 . DOUB C' O' no N 48 . 19592 XR2 49 . SING C' C1' no N 49 . 19592 XR2 50 . DOUB C1' C2' yes N 50 . 19592 XR2 51 . SING C1' CBX yes N 51 . 19592 XR2 52 . SING C2' C3' yes N 52 . 19592 XR2 53 . SING C2' H2' no N 53 . 19592 XR2 54 . DOUB C3' C4' yes N 54 . 19592 XR2 55 . SING C3' H3' no N 55 . 19592 XR2 56 . SING C4' CCX yes N 56 . 19592 XR2 57 . SING C4' H4' no N 57 . 19592 XR2 58 . DOUB CCX N5' yes N 58 . 19592 XR2 59 . SING CCX CBX yes N 59 . 19592 XR2 60 . SING N5' CDX yes N 60 . 19592 XR2 61 . DOUB CDX CEX yes N 61 . 19592 XR2 62 . SING CDX C6' yes N 62 . 19592 XR2 63 . SING CEX NAX yes N 63 . 19592 XR2 64 . SING CEX C9' yes N 64 . 19592 XR2 65 . DOUB NAX CBX yes N 65 . 19592 XR2 66 . SING NAX H10' no N 66 . 19592 XR2 67 . DOUB C9' C8' yes N 67 . 19592 XR2 68 . SING C9' C9X no N 68 . 19592 XR2 69 . SING C8' C7' yes N 69 . 19592 XR2 70 . SING C8' H8' no N 70 . 19592 XR2 71 . DOUB C7' C6' yes N 71 . 19592 XR2 72 . SING C7' H7' no N 72 . 19592 XR2 73 . SING C6' H6' no N 73 . 19592 XR2 74 . SING C9X H91' no N 74 . 19592 XR2 75 . SING C9X H92' no N 75 . 19592 XR2 76 . SING C9X H93' no N 76 . 19592 XR2 77 . SING CA' CB' no N 77 . 19592 XR2 78 . SING CA' HA1' no N 78 . 19592 XR2 79 . SING CA' HA2' no N 79 . 19592 XR2 80 . SING CB' NG' no N 80 . 19592 XR2 81 . SING CB' HB1' no N 81 . 19592 XR2 82 . SING CB' HB2' no N 82 . 19592 XR2 83 . SING NG' CD' no N 83 . 19592 XR2 84 . SING NG' HG1' no N 84 . 19592 XR2 85 . SING NG' HG2' no N 85 . 19592 XR2 86 . SING CD' HD1' no N 86 . 19592 XR2 87 . SING CD' HD2' no N 87 . 19592 XR2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19592 _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(*(X)*(X))-3')' 'natural abundance' . . 1 $DNA_Strand_1 . . . 200 300 uM . . . . 19592 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19592 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19592 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 19592 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 19592 1 pH 7 . pH 19592 1 pressure 1 . atm 19592 1 temperature 273 . K 19592 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 19592 _Software.ID 1 _Software.Name XWINNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19592 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19592 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19592 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19592 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19592 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 19592 _Software.ID 3 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19592 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19592 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19592 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19592 _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 . . . 19592 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 19592 _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 . . . . . . . . . . . . . . . . 19592 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 19592 _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 4.8 internal direct 1 . . . . . . . . . 19592 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 19592 _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' 1 $sample_1 . 19592 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DA H1' H 1 5.844 0.005 . 1 . . . A 1 DA H1' . 19592 1 2 . 1 1 1 1 DA H2' H 1 2.272 0.000 . 1 . . . A 1 DA H2' . 19592 1 3 . 1 1 1 1 DA H2'' H 1 2.459 0.004 . 1 . . . A 1 DA H2'' . 19592 1 4 . 1 1 1 1 DA H3' H 1 4.697 0.000 . 1 . . . A 1 DA H3' . 19592 1 5 . 1 1 1 1 DA H4' H 1 4.255 0.009 . 1 . . . A 1 DA H4' . 19592 1 6 . 1 1 1 1 DA H5' H 1 3.954 0.000 . 1 . . . A 1 DA H5' . 19592 1 7 . 1 1 1 1 DA H5'' H 1 4.076 0.000 . 1 . . . A 1 DA H5'' . 19592 1 8 . 1 1 1 1 DA H8 H 1 7.867 0.001 . 1 . . . A 1 DA H8 . 19592 1 9 . 1 1 2 2 DG H1 H 1 12.693 0.000 . 1 . . . A 2 DG H1 . 19592 1 10 . 1 1 2 2 DG H1' H 1 5.474 0.001 . 1 . . . A 2 DG H1' . 19592 1 11 . 1 1 2 2 DG H2' H 1 2.605 0.003 . 1 . . . A 2 DG H2' . 19592 1 12 . 1 1 2 2 DG H2'' H 1 2.65 0.003 . 1 . . . A 2 DG H2'' . 19592 1 13 . 1 1 2 2 DG H3' H 1 4.864 0.000 . 1 . . . A 2 DG H3' . 19592 1 14 . 1 1 2 2 DG H4' H 1 4.259 0.000 . 1 . . . A 2 DG H4' . 19592 1 15 . 1 1 2 2 DG H5' H 1 3.979 0.000 . 1 . . . A 2 DG H5' . 19592 1 16 . 1 1 2 2 DG H5'' H 1 4.089 0.000 . 1 . . . A 2 DG H5'' . 19592 1 17 . 1 1 2 2 DG H8 H 1 7.74 0.002 . 1 . . . A 2 DG H8 . 19592 1 18 . 1 1 2 2 DG H22 H 1 7.957 0.000 . 1 . . . A 2 DG H22 . 19592 1 19 . 1 1 3 3 DG H1 H 1 12.748 0.000 . 1 . . . A 3 DG H1 . 19592 1 20 . 1 1 3 3 DG H1' H 1 5.91 0.001 . 1 . . . A 3 DG H1' . 19592 1 21 . 1 1 3 3 DG H2' H 1 2.454 0.002 . 1 . . . A 3 DG H2' . 19592 1 22 . 1 1 3 3 DG H2'' H 1 2.677 0.002 . 1 . . . A 3 DG H2'' . 19592 1 23 . 1 1 3 3 DG H3' H 1 4.792 0.000 . 1 . . . A 3 DG H3' . 19592 1 24 . 1 1 3 3 DG H4' H 1 4.329 0.001 . 1 . . . A 3 DG H4' . 19592 1 25 . 1 1 3 3 DG H5' H 1 3.975 0.000 . 1 . . . A 3 DG H5' . 19592 1 26 . 1 1 3 3 DG H5'' H 1 4.1 0.000 . 1 . . . A 3 DG H5'' . 19592 1 27 . 1 1 3 3 DG H8 H 1 7.594 0.003 . 1 . . . A 3 DG H8 . 19592 1 28 . 1 1 3 3 DG H22 H 1 8.366 0.000 . 1 . . . A 3 DG H22 . 19592 1 29 . 1 1 4 4 DT H71 H 1 1.192 0.004 . 1 . . . A 4 DT HMe . 19592 1 30 . 1 1 4 4 DT H72 H 1 1.192 0.004 . 1 . . . A 4 DT HMe . 19592 1 31 . 1 1 4 4 DT H73 H 1 1.192 0.004 . 1 . . . A 4 DT HMe . 19592 1 32 . 1 1 4 4 DT H1' H 1 5.957 0.001 . 1 . . . A 4 DT H1' . 19592 1 33 . 1 1 4 4 DT H2' H 1 2.009 0.001 . 1 . . . A 4 DT H2' . 19592 1 34 . 1 1 4 4 DT H2'' H 1 2.408 0.004 . 1 . . . A 4 DT H2'' . 19592 1 35 . 1 1 4 4 DT H3' H 1 4.776 0.000 . 1 . . . A 4 DT H3' . 19592 1 36 . 1 1 4 4 DT H4' H 1 4.141 0.003 . 1 . . . A 4 DT H4' . 19592 1 37 . 1 1 4 4 DT H5' H 1 4.046 0.000 . 1 . . . A 4 DT H5' . 19592 1 38 . 1 1 4 4 DT H5'' H 1 4.128 0.000 . 1 . . . A 4 DT H5'' . 19592 1 39 . 1 1 4 4 DT H6 H 1 7.159 0.000 . 1 . . . A 4 DT H6 . 19592 1 40 . 1 1 5 5 DC H1' H 1 5.416 0.000 . 1 . . . A 5 DC H1' . 19592 1 41 . 1 1 5 5 DC H2' H 1 1.954 0.004 . 1 . . . A 5 DC H2' . 19592 1 42 . 1 1 5 5 DC H2'' H 1 2.272 0.004 . 1 . . . A 5 DC H2'' . 19592 1 43 . 1 1 5 5 DC H3' H 1 4.749 0.000 . 1 . . . A 5 DC H3' . 19592 1 44 . 1 1 5 5 DC H4' H 1 4.138 0.001 . 1 . . . A 5 DC H4' . 19592 1 45 . 1 1 5 5 DC H5 H 1 5.558 0.002 . 1 . . . A 5 DC H5 . 19592 1 46 . 1 1 5 5 DC H5' H 1 3.985 0.000 . 1 . . . A 5 DC H5' . 19592 1 47 . 1 1 5 5 DC H5'' H 1 4.033 0.000 . 1 . . . A 5 DC H5'' . 19592 1 48 . 1 1 5 5 DC H6 H 1 7.404 0.002 . 1 . . . A 5 DC H6 . 19592 1 49 . 1 1 6 6 DA H1' H 1 6.049 0.004 . 1 . . . A 6 DA H1' . 19592 1 50 . 1 1 6 6 DA H2 H 1 7.543 0.000 . 1 . . . A 6 DA H2 . 19592 1 51 . 1 1 6 6 DA H2' H 1 2.599 0.004 . 1 . . . A 6 DA H2' . 19592 1 52 . 1 1 6 6 DA H2'' H 1 2.749 0.005 . 1 . . . A 6 DA H2'' . 19592 1 53 . 1 1 6 6 DA H3' H 1 4.828 0.096 . 1 . . . A 6 DA H3' . 19592 1 54 . 1 1 6 6 DA H4' H 1 4.313 0.006 . 1 . . . A 6 DA H4' . 19592 1 55 . 1 1 6 6 DA H5' H 1 3.976 0.000 . 1 . . . A 6 DA H5' . 19592 1 56 . 1 1 6 6 DA H5'' H 1 4.026 0.000 . 1 . . . A 6 DA H5'' . 19592 1 57 . 1 1 6 6 DA H8 H 1 8.159 0.002 . 1 . . . A 6 DA H8 . 19592 1 58 . 1 1 7 7 DC H1' H 1 5.432 0.002 . 1 . . . A 7 DC H1' . 19592 1 59 . 1 1 7 7 DC H2' H 1 2.154 0.001 . 1 . . . A 7 DC H2' . 19592 1 60 . 1 1 7 7 DC H2'' H 1 1.713 0.003 . 1 . . . A 7 DC H2'' . 19592 1 61 . 1 1 7 7 DC H3' H 1 4.907 0.000 . 1 . . . A 7 DC H3' . 19592 1 62 . 1 1 7 7 DC H4' H 1 3.999 0.001 . 1 . . . A 7 DC H4' . 19592 1 63 . 1 1 7 7 DC H5 H 1 5.129 0.002 . 1 . . . A 7 DC H5 . 19592 1 64 . 1 1 7 7 DC H5' H 1 4.013 0.000 . 1 . . . A 7 DC H5' . 19592 1 65 . 1 1 7 7 DC H5'' H 1 4.116 0.000 . 1 . . . A 7 DC H5'' . 19592 1 66 . 1 1 7 7 DC H6 H 1 7.049 0.002 . 1 . . . A 7 DC H6 . 19592 1 67 . 1 1 8 8 DG H1 H 1 12.779 0.000 . 1 . . . A 8 DG H1 . 19592 1 68 . 1 1 8 8 DG H1' H 1 5.515 0.001 . 1 . . . A 8 DG H1' . 19592 1 69 . 1 1 8 8 DG H2' H 1 2.548 0.003 . 1 . . . A 8 DG H2' . 19592 1 70 . 1 1 8 8 DG H2'' H 1 2.617 0.001 . 1 . . . A 8 DG H2'' . 19592 1 71 . 1 1 8 8 DG H3' H 1 4.851 0.002 . 1 . . . A 8 DG H3' . 19592 1 72 . 1 1 8 8 DG H4' H 1 4.205 0.001 . 1 . . . A 8 DG H4' . 19592 1 73 . 1 1 8 8 DG H5'' H 1 3.939 0.049 . 1 . . . A 8 DG H5'' . 19592 1 74 . 1 1 8 8 DG H8 H 1 7.682 0.004 . 1 . . . A 8 DG H8 . 19592 1 75 . 1 1 8 8 DG H22 H 1 8.288 0.000 . 1 . . . A 8 DG H22 . 19592 1 76 . 1 1 9 9 DG H1 H 1 12.654 0.000 . 1 . . . A 9 DG H1 . 19592 1 77 . 1 1 9 9 DG H1' H 1 5.809 0.004 . 1 . . . A 9 DG H1' . 19592 1 78 . 1 1 9 9 DG H2' H 1 2.369 0.001 . 1 . . . A 9 DG H2' . 19592 1 79 . 1 1 9 9 DG H2'' H 1 2.605 0.006 . 1 . . . A 9 DG H2'' . 19592 1 80 . 1 1 9 9 DG H3' H 1 4.784 0.000 . 1 . . . A 9 DG H3' . 19592 1 81 . 1 1 9 9 DG H4' H 1 4.268 0.004 . 1 . . . A 9 DG H4' . 19592 1 82 . 1 1 9 9 DG H5' H 1 3.987 0.000 . 1 . . . A 9 DG H5' . 19592 1 83 . 1 1 9 9 DG H5'' H 1 4.062 0.000 . 1 . . . A 9 DG H5'' . 19592 1 84 . 1 1 9 9 DG H8 H 1 7.517 0.001 . 1 . . . A 9 DG H8 . 19592 1 85 . 1 1 9 9 DG H22 H 1 7.925 0.000 . 1 . . . A 9 DG H22 . 19592 1 86 . 1 1 10 10 DT H71 H 1 1.217 0.003 . 1 . . . A 10 DT HMe . 19592 1 87 . 1 1 10 10 DT H72 H 1 1.217 0.003 . 1 . . . A 10 DT HMe . 19592 1 88 . 1 1 10 10 DT H73 H 1 1.217 0.003 . 1 . . . A 10 DT HMe . 19592 1 89 . 1 1 10 10 DT H1' H 1 5.647 0.004 . 1 . . . A 10 DT H1' . 19592 1 90 . 1 1 10 10 DT H2' H 1 1.815 0.004 . 1 . . . A 10 DT H2' . 19592 1 91 . 1 1 10 10 DT H2'' H 1 2.252 0.001 . 1 . . . A 10 DT H2'' . 19592 1 92 . 1 1 10 10 DT H3' H 1 4.728 0.000 . 1 . . . A 10 DT H3' . 19592 1 93 . 1 1 10 10 DT H4' H 1 4.024 0.002 . 1 . . . A 10 DT H4' . 19592 1 94 . 1 1 10 10 DT H5' H 1 4.004 0.000 . 1 . . . A 10 DT H5' . 19592 1 95 . 1 1 10 10 DT H5'' H 1 4.076 0.000 . 1 . . . A 10 DT H5'' . 19592 1 96 . 1 1 10 10 DT H6 H 1 6.973 0.003 . 1 . . . A 10 DT H6 . 19592 1 97 . 1 1 11 11 DG H1 H 1 12.724 0.000 . 1 . . . A 11 DG H1 . 19592 1 98 . 1 1 11 11 DG H1' H 1 5.521 0.002 . 1 . . . A 11 DG H1' . 19592 1 99 . 1 1 11 11 DG H2' H 1 2.503 0.003 . 1 . . . A 11 DG H2' . 19592 1 100 . 1 1 11 11 DG H2'' H 1 2.569 0.002 . 1 . . . A 11 DG H2'' . 19592 1 101 . 1 1 11 11 DG H3' H 1 4.874 0.000 . 1 . . . A 11 DG H3' . 19592 1 102 . 1 1 11 11 DG H4' H 1 4.221 0.004 . 1 . . . A 11 DG H4' . 19592 1 103 . 1 1 11 11 DG H5' H 1 4.025 0.000 . 1 . . . A 11 DG H5' . 19592 1 104 . 1 1 11 11 DG H5'' H 1 4.074 0.000 . 1 . . . A 11 DG H5'' . 19592 1 105 . 1 1 11 11 DG H8 H 1 7.704 0.004 . 1 . . . A 11 DG H8 . 19592 1 106 . 1 1 11 11 DG H22 H 1 8.304 0.000 . 1 . . . A 11 DG H22 . 19592 1 107 . 1 1 12 12 DG H1 H 1 12.843 0.000 . 1 . . . A 12 DG H1 . 19592 1 108 . 1 1 12 12 DG H1' H 1 5.79 0.005 . 1 . . . A 12 DG H1' . 19592 1 109 . 1 1 12 12 DG H2' H 1 2.463 0.005 . 1 . . . A 12 DG H2' . 19592 1 110 . 1 1 12 12 DG H2'' H 1 2.601 0.003 . 1 . . . A 12 DG H2'' . 19592 1 111 . 1 1 12 12 DG H3' H 1 4.854 0.000 . 1 . . . A 12 DG H3' . 19592 1 112 . 1 1 12 12 DG H4' H 1 4.296 0.001 . 1 . . . A 12 DG H4' . 19592 1 113 . 1 1 12 12 DG H5' H 1 3.946 0.000 . 1 . . . A 12 DG H5' . 19592 1 114 . 1 1 12 12 DG H5'' H 1 4.079 0.000 . 1 . . . A 12 DG H5'' . 19592 1 115 . 1 1 12 12 DG H8 H 1 7.622 0.002 . 1 . . . A 12 DG H8 . 19592 1 116 . 1 1 12 12 DG H22 H 1 8.032 0.000 . 1 . . . A 12 DG H22 . 19592 1 117 . 1 1 13 13 DC H1' H 1 5.823 0.003 . 1 . . . A 13 DC H1' . 19592 1 118 . 1 1 13 13 DC H2' H 1 1.877 0.001 . 1 . . . A 13 DC H2' . 19592 1 119 . 1 1 13 13 DC H2'' H 1 2.269 0.004 . 1 . . . A 13 DC H2'' . 19592 1 120 . 1 1 13 13 DC H3' H 1 4.676 0.000 . 1 . . . A 13 DC H3' . 19592 1 121 . 1 1 13 13 DC H4' H 1 4.304 0.005 . 1 . . . A 13 DC H4' . 19592 1 122 . 1 1 13 13 DC H5 H 1 5.221 0.000 . 1 . . . A 13 DC H5 . 19592 1 123 . 1 1 13 13 DC H5' H 1 4.025 0.000 . 1 . . . A 13 DC H5' . 19592 1 124 . 1 1 13 13 DC H5'' H 1 4.025 0.000 . 1 . . . A 13 DC H5'' . 19592 1 125 . 1 1 13 13 DC H6 H 1 7.24 0.002 . 1 . . . A 13 DC H6 . 19592 1 126 . 1 1 14 14 DC H1' H 1 5.7 0.003 . 1 . . . A 14 DC H1' . 19592 1 127 . 1 1 14 14 DC H2' H 1 1.94 0.003 . 1 . . . A 14 DC H2' . 19592 1 128 . 1 1 14 14 DC H2'' H 1 2.207 0.002 . 1 . . . A 14 DC H2'' . 19592 1 129 . 1 1 14 14 DC H3' H 1 4.689 0.000 . 1 . . . A 14 DC H3' . 19592 1 130 . 1 1 14 14 DC H4' H 1 4.047 0.002 . 1 . . . A 14 DC H4' . 19592 1 131 . 1 1 14 14 DC H5 H 1 5.578 0.000 . 1 . . . A 14 DC H5 . 19592 1 132 . 1 1 14 14 DC H5' H 1 3.907 0.000 . 1 . . . A 14 DC H5' . 19592 1 133 . 1 1 14 14 DC H5'' H 1 3.968 0.000 . 1 . . . A 14 DC H5'' . 19592 1 134 . 1 1 14 14 DC H6 H 1 7.37 0.002 . 1 . . . A 14 DC H6 . 19592 1 135 . 1 1 15 15 DA H1' H 1 6.255 0.002 . 1 . . . A 15 DA H1' . 19592 1 136 . 1 1 15 15 DA H2' H 1 2.389 0.001 . 1 . . . A 15 DA H2' . 19592 1 137 . 1 1 15 15 DA H2'' H 1 2.583 0.000 . 1 . . . A 15 DA H2'' . 19592 1 138 . 1 1 15 15 DA H3' H 1 4.603 0.000 . 1 . . . A 15 DA H3' . 19592 1 139 . 1 1 15 15 DA H4' H 1 4.092 0.005 . 1 . . . A 15 DA H4' . 19592 1 140 . 1 1 15 15 DA H5' H 1 3.968 0.000 . 1 . . . A 15 DA H5' . 19592 1 141 . 1 1 15 15 DA H5'' H 1 4.005 0.000 . 1 . . . A 15 DA H5'' . 19592 1 142 . 1 1 15 15 DA H8 H 1 8.173 0.003 . 1 . . . A 15 DA H8 . 19592 1 143 . 2 2 1 1 DT H71 H 1 1.495 0.003 . 1 . . . . 16 DT HMe . 19592 1 144 . 2 2 1 1 DT H72 H 1 1.495 0.003 . 1 . . . . 16 DT HMe . 19592 1 145 . 2 2 1 1 DT H73 H 1 1.495 0.003 . 1 . . . . 16 DT HMe . 19592 1 146 . 2 2 1 1 DT H1' H 1 5.757 0.002 . 1 . . . . 16 DT H1' . 19592 1 147 . 2 2 1 1 DT H2' H 1 1.66 0.002 . 1 . . . . 16 DT H2' . 19592 1 148 . 2 2 1 1 DT H2'' H 1 2.108 0.003 . 1 . . . . 16 DT H2'' . 19592 1 149 . 2 2 1 1 DT H3' H 1 4.503 0.001 . 1 . . . . 16 DT H3' . 19592 1 150 . 2 2 1 1 DT H4' H 1 3.925 0.003 . 1 . . . . 16 DT H4' . 19592 1 151 . 2 2 1 1 DT H5' H 1 3.911 0.000 . 1 . . . . 16 DT H5' . 19592 1 152 . 2 2 1 1 DT H5'' H 1 3.911 0.000 . 1 . . . . 16 DT H5'' . 19592 1 153 . 2 2 1 1 DT H6 H 1 7.242 0.001 . 1 . . . . 16 DT H6 . 19592 1 154 . 2 2 2 2 DG H1 H 1 12.922 0.000 . 1 . . . . 17 DG H1 . 19592 1 155 . 2 2 2 2 DG H1' H 1 5.516 0.002 . 1 . . . . 17 DG H1' . 19592 1 156 . 2 2 2 2 DG H2' H 1 2.641 0.002 . 1 . . . . 17 DG H2' . 19592 1 157 . 2 2 2 2 DG H2'' H 1 2.7 0.001 . 1 . . . . 17 DG H2'' . 19592 1 158 . 2 2 2 2 DG H3' H 1 4.859 0.000 . 1 . . . . 17 DG H3' . 19592 1 159 . 2 2 2 2 DG H4' H 1 4.233 0.001 . 1 . . . . 17 DG H4' . 19592 1 160 . 2 2 2 2 DG H5' H 1 3.858 0.000 . 1 . . . . 17 DG H5' . 19592 1 161 . 2 2 2 2 DG H5'' H 1 3.929 0.000 . 1 . . . . 17 DG H5'' . 19592 1 162 . 2 2 2 2 DG H8 H 1 7.856 0.003 . 1 . . . . 17 DG H8 . 19592 1 163 . 2 2 2 2 DG H22 H 1 8.422 0.000 . 1 . . . . 17 DG H22 . 19592 1 164 . 2 2 3 3 DG H1 H 1 12.889 0.000 . 1 . . . . 18 DG H1 . 19592 1 165 . 2 2 3 3 DG H1' H 1 5.804 0.001 . 1 . . . . 18 DG H1' . 19592 1 166 . 2 2 3 3 DG H2' H 1 2.296 0.002 . 1 . . . . 18 DG H2' . 19592 1 167 . 2 2 3 3 DG H2'' H 1 2.576 0.002 . 1 . . . . 18 DG H2'' . 19592 1 168 . 2 2 3 3 DG H3' H 1 4.873 0.000 . 1 . . . . 18 DG H3' . 19592 1 169 . 2 2 3 3 DG H4' H 1 4.228 0.000 . 1 . . . . 18 DG H4' . 19592 1 170 . 2 2 3 3 DG H5' H 1 3.936 0.000 . 1 . . . . 18 DG H5' . 19592 1 171 . 2 2 3 3 DG H5'' H 1 4.075 0.000 . 1 . . . . 18 DG H5'' . 19592 1 172 . 2 2 3 3 DG H8 H 1 7.701 0.002 . 1 . . . . 18 DG H8 . 19592 1 173 . 2 2 3 3 DG H22 H 1 8.113 0.000 . 1 . . . . 18 DG H22 . 19592 1 174 . 2 2 4 4 DC H1' H 1 5.876 0.001 . 1 . . . . 19 DC H1' . 19592 1 175 . 2 2 4 4 DC H2' H 1 1.97 0.001 . 1 . . . . 19 DC H2' . 19592 1 176 . 2 2 4 4 DC H2'' H 1 2.359 0.001 . 1 . . . . 19 DC H2'' . 19592 1 177 . 2 2 4 4 DC H3' H 1 4.876 0.000 . 1 . . . . 19 DC H3' . 19592 1 178 . 2 2 4 4 DC H4' H 1 4.118 0.004 . 1 . . . . 19 DC H4' . 19592 1 179 . 2 2 4 4 DC H5 H 1 5.205 0.001 . 1 . . . . 19 DC H5 . 19592 1 180 . 2 2 4 4 DC H5' H 1 3.958 0.000 . 1 . . . . 19 DC H5' . 19592 1 181 . 2 2 4 4 DC H5'' H 1 4.032 0.000 . 1 . . . . 19 DC H5'' . 19592 1 182 . 2 2 4 4 DC H6 H 1 7.262 0.003 . 1 . . . . 19 DC H6 . 19592 1 183 . 2 2 5 5 DC H1' H 1 5.306 0.001 . 1 . . . . 20 DC H1' . 19592 1 184 . 2 2 5 5 DC H2' H 1 1.939 0.003 . 1 . . . . 20 DC H2' . 19592 1 185 . 2 2 5 5 DC H2'' H 1 2.253 0.001 . 1 . . . . 20 DC H2'' . 19592 1 186 . 2 2 5 5 DC H3' H 1 4.713 0.000 . 1 . . . . 20 DC H3' . 19592 1 187 . 2 2 5 5 DC H4' H 1 3.946 0.000 . 1 . . . . 20 DC H4' . 19592 1 188 . 2 2 5 5 DC H5 H 1 5.5 0.001 . 1 . . . . 20 DC H5 . 19592 1 189 . 2 2 5 5 DC H5' H 1 3.96 0.000 . 1 . . . . 20 DC H5' . 19592 1 190 . 2 2 5 5 DC H5'' H 1 3.984 0.000 . 1 . . . . 20 DC H5'' . 19592 1 191 . 2 2 5 5 DC H6 H 1 7.358 0.003 . 1 . . . . 20 DC H6 . 19592 1 192 . 2 2 6 6 DA H1' H 1 6.116 0.001 . 1 . . . . 21 DA H1' . 19592 1 193 . 2 2 6 6 DA H2 H 1 7.627 0.000 . 1 . . . . 21 DA H2 . 19592 1 194 . 2 2 6 6 DA H2' H 1 2.624 0.000 . 1 . . . . 21 DA H2' . 19592 1 195 . 2 2 6 6 DA H2'' H 1 2.788 0.001 . 1 . . . . 21 DA H2'' . 19592 1 196 . 2 2 6 6 DA H3' H 1 4.919 0.000 . 1 . . . . 21 DA H3' . 19592 1 197 . 2 2 6 6 DA H4' H 1 4.324 0.001 . 1 . . . . 21 DA H4' . 19592 1 198 . 2 2 6 6 DA H5' H 1 3.965 0.000 . 1 . . . . 21 DA H5' . 19592 1 199 . 2 2 6 6 DA H5'' H 1 4.041 0.000 . 1 . . . . 21 DA H5'' . 19592 1 200 . 2 2 6 6 DA H8 H 1 8.161 0.001 . 1 . . . . 21 DA H8 . 19592 1 201 . 2 2 7 7 DC H1' H 1 5.698 0.002 . 1 . . . . 22 DC H1' . 19592 1 202 . 2 2 7 7 DC H2' H 1 1.87 0.002 . 1 . . . . 22 DC H2' . 19592 1 203 . 2 2 7 7 DC H2'' H 1 2.281 0.002 . 1 . . . . 22 DC H2'' . 19592 1 204 . 2 2 7 7 DC H3' H 1 4.663 0.000 . 1 . . . . 22 DC H3' . 19592 1 205 . 2 2 7 7 DC H4' H 1 4.059 0.004 . 1 . . . . 22 DC H4' . 19592 1 206 . 2 2 7 7 DC H5 H 1 5.145 0.001 . 1 . . . . 22 DC H5 . 19592 1 207 . 2 2 7 7 DC H5' H 1 3.95 0.000 . 1 . . . . 22 DC H5' . 19592 1 208 . 2 2 7 7 DC H5'' H 1 4.029 0.000 . 1 . . . . 22 DC H5'' . 19592 1 209 . 2 2 7 7 DC H6 H 1 7.136 0.003 . 1 . . . . 22 DC H6 . 19592 1 210 . 2 2 8 8 DC H1' H 1 5.815 0.000 . 1 . . . . 23 DC H1' . 19592 1 211 . 2 2 8 8 DC H2' H 1 2.479 0.000 . 1 . . . . 23 DC H2' . 19592 1 212 . 2 2 8 8 DC H2'' H 1 2.605 0.002 . 1 . . . . 23 DC H2'' . 19592 1 213 . 2 2 8 8 DC H3' H 1 4.703 0.000 . 1 . . . . 23 DC H3' . 19592 1 214 . 2 2 8 8 DC H4' H 1 4.038 0.004 . 1 . . . . 23 DC H4' . 19592 1 215 . 2 2 8 8 DC H5 H 1 5.371 0.001 . 1 . . . . 23 DC H5 . 19592 1 216 . 2 2 8 8 DC H5' H 1 3.949 0.000 . 1 . . . . 23 DC H5' . 19592 1 217 . 2 2 8 8 DC H5'' H 1 3.97 0.000 . 1 . . . . 23 DC H5'' . 19592 1 218 . 2 2 8 8 DC H6 H 1 7.265 0.002 . 1 . . . . 23 DC H6 . 19592 1 219 . 2 2 9 9 DG H1 H 1 12.607 0.000 . 1 . . . . 24 DG H1 . 19592 1 220 . 2 2 9 9 DG H1' H 1 5.826 0.002 . 1 . . . . 24 DG H1' . 19592 1 221 . 2 2 9 9 DG H2' H 1 2.483 0.003 . 1 . . . . 24 DG H2' . 19592 1 222 . 2 2 9 9 DG H2'' H 1 2.632 0.004 . 1 . . . . 24 DG H2'' . 19592 1 223 . 2 2 9 9 DG H3' H 1 4.725 0.000 . 1 . . . . 24 DG H3' . 19592 1 224 . 2 2 9 9 DG H4' H 1 4.238 0.000 . 1 . . . . 24 DG H4' . 19592 1 225 . 2 2 9 9 DG H5' H 1 3.987 0.000 . 1 . . . . 24 DG H5' . 19592 1 226 . 2 2 9 9 DG H5'' H 1 4.092 0.000 . 1 . . . . 24 DG H5'' . 19592 1 227 . 2 2 9 9 DG H8 H 1 7.753 0.002 . 1 . . . . 24 DG H8 . 19592 1 228 . 2 2 9 9 DG H22 H 1 8.039 0.000 . 1 . . . . 24 DG H22 . 19592 1 229 . 2 2 10 10 DT H71 H 1 1.331 0.004 . 1 . . . . 25 DT HMe . 19592 1 230 . 2 2 10 10 DT H72 H 1 1.331 0.004 . 1 . . . . 25 DT HMe . 19592 1 231 . 2 2 10 10 DT H73 H 1 1.331 0.004 . 1 . . . . 25 DT HMe . 19592 1 232 . 2 2 10 10 DT H1' H 1 5.608 0.002 . 1 . . . . 25 DT H1' . 19592 1 233 . 2 2 10 10 DT H2' H 1 1.781 0.001 . 1 . . . . 25 DT H2' . 19592 1 234 . 2 2 10 10 DT H2'' H 1 2.21 0.002 . 1 . . . . 25 DT H2'' . 19592 1 235 . 2 2 10 10 DT H3' H 1 4.851 0.000 . 1 . . . . 25 DT H3' . 19592 1 236 . 2 2 10 10 DT H4' H 1 4.097 0.000 . 1 . . . . 25 DT H4' . 19592 1 237 . 2 2 10 10 DT H5' H 1 3.995 0.000 . 1 . . . . 25 DT H5' . 19592 1 238 . 2 2 10 10 DT H5'' H 1 4.074 0.000 . 1 . . . . 25 DT H5'' . 19592 1 239 . 2 2 10 10 DT H6 H 1 6.959 0.003 . 1 . . . . 25 DT H6 . 19592 1 240 . 2 2 11 11 DG H1 H 1 12.435 0.000 . 1 . . . . 26 DG H1 . 19592 1 241 . 2 2 11 11 DG H1' H 1 5.393 0.005 . 1 . . . . 26 DG H1' . 19592 1 242 . 2 2 11 11 DG H2' H 1 2.574 0.003 . 1 . . . . 26 DG H2' . 19592 1 243 . 2 2 11 11 DG H2'' H 1 2.636 0.003 . 1 . . . . 26 DG H2'' . 19592 1 244 . 2 2 11 11 DG H3' H 1 4.863 0.000 . 1 . . . . 26 DG H3' . 19592 1 245 . 2 2 11 11 DG H4' H 1 4.217 0.003 . 1 . . . . 26 DG H4' . 19592 1 246 . 2 2 11 11 DG H5' H 1 3.92 0.000 . 1 . . . . 26 DG H5' . 19592 1 247 . 2 2 11 11 DG H5'' H 1 4 0.000 . 1 . . . . 26 DG H5'' . 19592 1 248 . 2 2 11 11 DG H8 H 1 7.752 0.003 . 1 . . . . 26 DG H8 . 19592 1 249 . 2 2 11 11 DG H22 H 1 8.321 0.000 . 1 . . . . 26 DG H22 . 19592 1 250 . 2 2 12 12 DA H1' H 1 6.102 0.002 . 1 . . . . 27 DA H1' . 19592 1 251 . 2 2 12 12 DA H2 H 1 7.706 0.001 . 1 . . . . 27 DA H2 . 19592 1 252 . 2 2 12 12 DA H2' H 1 2.567 0.002 . 1 . . . . 27 DA H2' . 19592 1 253 . 2 2 12 12 DA H2'' H 1 2.759 0.001 . 1 . . . . 27 DA H2'' . 19592 1 254 . 2 2 12 12 DA H3' H 1 4.893 0.000 . 1 . . . . 27 DA H3' . 19592 1 255 . 2 2 12 12 DA H4' H 1 4.345 0.001 . 1 . . . . 27 DA H4' . 19592 1 256 . 2 2 12 12 DA H5' H 1 4.016 0.000 . 1 . . . . 27 DA H5' . 19592 1 257 . 2 2 12 12 DA H5'' H 1 4.102 0.000 . 1 . . . . 27 DA H5'' . 19592 1 258 . 2 2 12 12 DA H8 H 1 8.037 0.000 . 1 . . . . 27 DA H8 . 19592 1 259 . 2 2 13 13 DC H1' H 1 5.712 0.002 . 1 . . . . 28 DC H1' . 19592 1 260 . 2 2 13 13 DC H2' H 1 1.877 0.002 . 1 . . . . 28 DC H2' . 19592 1 261 . 2 2 13 13 DC H2'' H 1 2.285 0.002 . 1 . . . . 28 DC H2'' . 19592 1 262 . 2 2 13 13 DC H3' H 1 4.667 0.000 . 1 . . . . 28 DC H3' . 19592 1 263 . 2 2 13 13 DC H4' H 1 4.172 0.001 . 1 . . . . 28 DC H4' . 19592 1 264 . 2 2 13 13 DC H5 H 1 5.128 0.001 . 1 . . . . 28 DC H5 . 19592 1 265 . 2 2 13 13 DC H5' H 1 4.009 0.000 . 1 . . . . 28 DC H5' . 19592 1 266 . 2 2 13 13 DC H5'' H 1 4.039 0.000 . 1 . . . . 28 DC H5'' . 19592 1 267 . 2 2 13 13 DC H6 H 1 7.13 0.004 . 1 . . . . 28 DC H6 . 19592 1 268 . 2 2 14 14 DC H1' H 1 6.002 0.002 . 1 . . . . 29 DC H1' . 19592 1 269 . 2 2 14 14 DC H2' H 1 2.189 0.001 . 1 . . . . 29 DC H2' . 19592 1 270 . 2 2 14 14 DC H2'' H 1 2.377 0.000 . 1 . . . . 29 DC H2'' . 19592 1 271 . 2 2 14 14 DC H3' H 1 4.712 0.000 . 1 . . . . 29 DC H3' . 19592 1 272 . 2 2 14 14 DC H4' H 1 4.072 0.004 . 1 . . . . 29 DC H4' . 19592 1 273 . 2 2 14 14 DC H5 H 1 5.557 0.004 . 1 . . . . 29 DC H5 . 19592 1 274 . 2 2 14 14 DC H5' H 1 4.055 0.000 . 1 . . . . 29 DC H5' . 19592 1 275 . 2 2 14 14 DC H5'' H 1 4.024 0.000 . 1 . . . . 29 DC H5'' . 19592 1 276 . 2 2 14 14 DC H6 H 1 7.488 0.003 . 1 . . . . 29 DC H6 . 19592 1 277 . 2 2 15 15 DT H71 H 1 1.669 0.003 . 1 . . . . 30 DT HMe . 19592 1 278 . 2 2 15 15 DT H72 H 1 1.669 0.003 . 1 . . . . 30 DT HMe . 19592 1 279 . 2 2 15 15 DT H73 H 1 1.669 0.003 . 1 . . . . 30 DT HMe . 19592 1 280 . 2 2 15 15 DT H1' H 1 6.157 0.001 . 1 . . . . 30 DT H1' . 19592 1 281 . 2 2 15 15 DT H2' H 1 2.192 0.002 . 1 . . . . 30 DT H2' . 19592 1 282 . 2 2 15 15 DT H2'' H 1 2.207 0.002 . 1 . . . . 30 DT H2'' . 19592 1 283 . 2 2 15 15 DT H3' H 1 4.456 0.000 . 1 . . . . 30 DT H3' . 19592 1 284 . 2 2 15 15 DT H4' H 1 3.992 0.001 . 1 . . . . 30 DT H4' . 19592 1 285 . 2 2 15 15 DT H5' H 1 3.966 0.000 . 1 . . . . 30 DT H5' . 19592 1 286 . 2 2 15 15 DT H5'' H 1 3.966 0.000 . 1 . . . . 30 DT H5'' . 19592 1 287 . 2 2 15 15 DT H6 H 1 7.493 0.002 . 1 . . . . 30 DT H6 . 19592 1 stop_ save_