data_17859 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17859 _Entry.Title ; Solution Structure of a DNA duplex Containing an Unnatural, Hydrophobic Base Pair ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-12 _Entry.Accession_date 2011-08-12 _Entry.Last_release_date 2012-06-13 _Entry.Original_release_date 2012-06-13 _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 Denis Malyshev . A. . 17859 2 Danielle Pfaff . A. . 17859 3 Shannon Ippoliti . L. . 17859 4 Gil Hwang . T. . 17859 5 Tammy Dwyer . J. . 17859 6 Floyd Romesberg . E. . 17859 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' . 17859 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 17859 'Unnatural base pair' . 17859 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17859 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 155 17859 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 1 . . 2012-06-13 2011-08-12 original author . 17859 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LHO 'BMRB Entry Tracking System' 17859 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17859 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/chem.201000959 _Citation.PubMed_ID 20859962 _Citation.Full_citation . _Citation.Title 'Solution Structure, Mechanism of Replication, and Optimization of an Unnatural Base Pair' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Eur. J.' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 42 _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 12650 _Citation.Page_last 12659 _Citation.Year 2010 _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 Denis Malyshev . A. . 17859 1 2 Danielle Pfaff . A. . 17859 1 3 Shannon Ippoliti . L. . 17859 1 4 Gil Hwang . T. . 17859 1 5 Tammy Dwyer . J. . 17859 1 6 Floyd Romesberg . E. . 17859 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17859 _Assembly.ID 1 _Assembly.Name 'DNA duplex Containing an Unnatural, Hydrophobic Base Pair' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 (DC)(DG)(DT)(DT)(DT)(DC)(LHO)(DT)(DT)(DC)(DT)(DC) 1 $DNA1 A . yes native no no . . . 17859 1 2 (DG)(DA)(DG)(DA)(DA)(MM7)(DG)(DA)(DA)(DA)(DC)(DG) 2 $DNA2 B . yes native no no . . . 17859 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA1 _Entity.Sf_category entity _Entity.Sf_framecode DNA1 _Entity.Entry_ID 17859 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA1 _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 CGTTTCXTTCTC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'SICS is a synthetic non-natural, non-hydrogen bonding nucleoside' _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 . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'SICS is a synthetic non-natural, non-hydrogen bonding nucleoside' _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 . DC . 17859 1 2 . DG . 17859 1 3 . DT . 17859 1 4 . DT . 17859 1 5 . DT . 17859 1 6 . DC . 17859 1 7 . LHO . 17859 1 8 . DT . 17859 1 9 . DT . 17859 1 10 . DC . 17859 1 11 . DT . 17859 1 12 . DC . 17859 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 17859 1 . DG 2 2 17859 1 . DT 3 3 17859 1 . DT 4 4 17859 1 . DT 5 5 17859 1 . DC 6 6 17859 1 . LHO 7 7 17859 1 . DT 8 8 17859 1 . DT 9 9 17859 1 . DC 10 10 17859 1 . DT 11 11 17859 1 . DC 12 12 17859 1 stop_ save_ save_DNA2 _Entity.Sf_category entity _Entity.Sf_framecode DNA2 _Entity.Entry_ID 17859 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA2 _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 GAGAAXGAAACG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'MMO2 is a synthetic non-natural, non-hydrogen bonding nucleoside' _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 . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'MMO2 is a synthetic non-natural, non-hydrogen bonding nucleoside' _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 13 DG . 17859 2 2 14 DA . 17859 2 3 15 DG . 17859 2 4 16 DA . 17859 2 5 17 DA . 17859 2 6 18 MM7 . 17859 2 7 19 DG . 17859 2 8 20 DA . 17859 2 9 21 DA . 17859 2 10 22 DA . 17859 2 11 23 DC . 17859 2 12 24 DG . 17859 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 17859 2 . DA 2 2 17859 2 . DG 3 3 17859 2 . DA 4 4 17859 2 . DA 5 5 17859 2 . MM7 6 6 17859 2 . DG 7 7 17859 2 . DA 8 8 17859 2 . DA 9 9 17859 2 . DA 10 10 17859 2 . DC 11 11 17859 2 . DG 12 12 17859 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17859 _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 $DNA1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17859 1 2 2 $DNA2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17859 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 17859 _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 $DNA1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17859 1 2 2 $DNA2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17859 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LHO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LHO _Chem_comp.Entry_ID 17859 _Chem_comp.ID LHO _Chem_comp.Provenance PDB _Chem_comp.Name 2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code LHO _Chem_comp.PDB_code LHO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-06-06 _Chem_comp.Modified_date 2012-06-06 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LHO _Chem_comp.Number_atoms_all 42 _Chem_comp.Number_atoms_nh 24 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C15H18NO6PS/c1-9-2-3-11-10(6-9)4-5-16(15(11)24)14-7-12(17)13(22-14)8-21-23(18,19)20/h2-6,12-14,17H,7-8H2,1H3,(H2,18,19,20)/t12-,13+,14+/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 'C15 H18 N O6 P S' _Chem_comp.Formula_weight 371.345 _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 2LHO _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 Cc1ccc2c(c1)C=CN(C2=S)C3CC(C(O3)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.2 17859 LHO Cc1ccc2c(c1)C=CN(C2=S)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 17859 LHO Cc1ccc2C(=S)N(C=Cc2c1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 SMILES_CANONICAL CACTVS 3.370 17859 LHO Cc1ccc2C(=S)N(C=Cc2c1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 SMILES CACTVS 3.370 17859 LHO InChI=1S/C15H18NO6PS/c1-9-2-3-11-10(6-9)4-5-16(15(11)24)14-7-12(17)13(22-14)8-21-23(18,19)20/h2-6,12-14,17H,7-8H2,1H3,(H2,18,19,20)/t12-,13+,14+/m0/s1 InChI InChI 1.03 17859 LHO O=P(O)(O)OCC3OC(N2C(=S)c1c(cc(cc1)C)C=C2)CC3O SMILES ACDLabs 12.01 17859 LHO VWYVWCCRRCEFQM-BFHYXJOUSA-N InChIKey InChI 1.03 17859 LHO 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-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione 'SYSTEMATIC NAME' ACDLabs 12.01 17859 LHO '[(2R,3S,5R)-5-(6-methyl-1-sulfanylidene-isoquinolin-2-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 17859 LHO 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 . . . . -6.462 . 5.105 . 19.322 . 5.060 1.317 0.338 1 . 17859 LHO C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -5.216 . 1.024 . 19.535 . -1.316 0.168 -1.209 2 . 17859 LHO N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -6.086 . 0.249 . 19.313 . -1.340 -0.628 -0.099 3 . 17859 LHO S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . -7.121 . -1.839 . 19.572 . -2.401 -1.737 2.074 4 . 17859 LHO C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -4.082 . 0.668 . 19.878 . -2.370 0.910 -1.584 5 . 17859 LHO C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -3.889 . -0.515 . 20.033 . -3.596 0.874 -0.785 6 . 17859 LHO C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -4.820 . -1.303 . 19.919 . -3.625 0.050 0.364 7 . 17859 LHO C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -5.953 . -0.932 . 19.595 . -2.425 -0.724 0.695 8 . 17859 LHO C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -2.783 . -0.891 . 20.355 . -4.722 1.624 -1.126 9 . 17859 LHO C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . -2.577 . -2.067 . 20.538 . -5.850 1.553 -0.338 10 . 17859 LHO C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -3.482 . -2.860 . 20.388 . -5.877 0.744 0.791 11 . 17859 LHO C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . -4.597 . -2.484 . 20.113 . -4.778 -0.005 1.147 12 . 17859 LHO C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -7.153 . 0.661 . 18.664 . -0.145 -1.406 0.239 13 . 17859 LHO C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . -1.391 . -2.463 . 20.901 . -7.067 2.362 -0.705 14 . 17859 LHO OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . -7.414 . 5.892 . 19.123 . 4.556 2.622 -0.458 15 . 17859 LHO C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . -8.066 . 1.260 . 19.618 . 0.125 -2.455 -0.856 16 . 17859 LHO OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . -5.961 . 5.094 . 20.626 . 5.563 1.744 1.807 17 . 17859 LHO C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -8.753 . 1.997 . 18.668 . 1.549 -2.118 -1.362 18 . 17859 LHO O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -9.654 . 1.320 . 18.108 . 2.306 -3.309 -1.586 19 . 17859 LHO C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -7.783 . 2.314 . 17.578 . 2.131 -1.308 -0.176 20 . 17859 LHO O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -6.838 . 1.499 . 17.655 . 1.001 -0.541 0.295 21 . 17859 LHO C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -7.316 . 3.583 . 17.681 . 3.250 -0.380 -0.654 22 . 17859 LHO O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -6.885 . 3.836 . 18.931 . 3.846 0.268 0.472 23 . 17859 LHO H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -5.421 . 2.079 . 19.434 . -0.415 0.205 -1.803 24 . 17859 LHO H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -3.293 . 1.389 . 20.033 . -2.314 1.528 -2.468 25 . 17859 LHO H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -1.983 . -0.176 . 20.478 . -4.710 2.256 -2.002 26 . 17859 LHO H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -3.289 . -3.917 . 20.502 . -6.771 0.702 1.396 27 . 17859 LHO H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -5.401 . -3.201 . 20.039 . -4.809 -0.632 2.026 28 . 17859 LHO H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -7.647 . -0.197 . 18.184 . -0.286 -1.901 1.200 29 . 17859 LHO H110 H110 H110 H110 . H . . N 0 . . . 0 no no . . . . -1.324 . -2.463 . 21.999 . -7.709 1.776 -1.362 30 . 17859 LHO H210 H210 H210 H210 . H . . N 0 . . . 0 no no . . . . -1.213 . -3.480 . 20.523 . -7.615 2.624 0.200 31 . 17859 LHO H310 H310 H310 H310 . H . . N 0 . . . 0 no no . . . . -0.634 . -1.780 . 20.488 . -6.757 3.273 -1.218 32 . 17859 LHO H12' H12' H12' H12' . H . . N 0 . . . 0 no no . . . . -7.583 . 1.859 . 20.404 . 0.095 -3.461 -0.437 33 . 17859 LHO H22' H22' H22' H22' . H . . N 0 . . . 0 no no . . . . -8.683 . 0.542 . 20.178 . -0.600 -2.358 -1.665 34 . 17859 LHO H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -9.192 . 2.873 . 19.167 . 1.507 -1.510 -2.265 35 . 17859 LHO H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -8.289 . 2.234 . 16.604 . 2.493 -1.976 0.605 36 . 17859 LHO H15' H15' H15' H15' . H . . N 0 . . . 0 no no . . . . -6.479 . 3.714 . 16.980 . 4.005 -0.964 -1.180 37 . 17859 LHO H25' H25' H25' H25' . H . . N 0 . . . 0 no no . . . . -8.126 . 4.284 . 17.433 . 2.836 0.370 -1.328 38 . 17859 LHO HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . -7.183 . 6.756 . 19.444 . 3.824 3.086 -0.029 39 . 17859 LHO HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no no . . . . -5.883 . 5.986 . 20.943 . 6.295 2.376 1.803 40 . 17859 LHO HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . -10.101 . 1.858 . 17.465 . 1.929 -3.894 -2.259 41 . 17859 LHO OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -6.362 . 6.757 . 19.791 . 6.176 0.688 -0.402 42 . 17859 LHO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING P OP3 no N 1 . 17859 LHO 2 . DOUB C1 C2 no N 2 . 17859 LHO 3 . SING N1 C1 no N 3 . 17859 LHO 4 . SING N1 C5 no N 4 . 17859 LHO 5 . DOUB S1 C5 no N 5 . 17859 LHO 6 . SING C2 H2 no N 6 . 17859 LHO 7 . SING C2 C3 no N 7 . 17859 LHO 8 . SING C3 C6 yes N 8 . 17859 LHO 9 . DOUB C4 C3 yes N 9 . 17859 LHO 10 . SING C4 C9 yes N 10 . 17859 LHO 11 . SING C5 C4 no N 11 . 17859 LHO 12 . SING C6 H6 no N 12 . 17859 LHO 13 . DOUB C6 C7 yes N 13 . 17859 LHO 14 . SING C7 C10 no N 14 . 17859 LHO 15 . SING C8 C7 yes N 15 . 17859 LHO 16 . SING C8 H8 no N 16 . 17859 LHO 17 . DOUB C9 C8 yes N 17 . 17859 LHO 18 . SING C1' N1 no N 18 . 17859 LHO 19 . SING C1' C2' no N 19 . 17859 LHO 20 . SING C10 H110 no N 20 . 17859 LHO 21 . SING OP2 P no N 21 . 17859 LHO 22 . SING OP2 HOP2 no N 22 . 17859 LHO 23 . SING C2' H22' no N 23 . 17859 LHO 24 . SING C2' H12' no N 24 . 17859 LHO 25 . SING OP3 HOP3 no N 25 . 17859 LHO 26 . SING C3' C2' no N 26 . 17859 LHO 27 . SING C3' H3' no N 27 . 17859 LHO 28 . SING O3' C3' no N 28 . 17859 LHO 29 . SING O3' HO3' no N 29 . 17859 LHO 30 . SING C4' C3' no N 30 . 17859 LHO 31 . SING C4' O4' no N 31 . 17859 LHO 32 . SING C4' C5' no N 32 . 17859 LHO 33 . SING O4' C1' no N 33 . 17859 LHO 34 . SING C5' O5' no N 34 . 17859 LHO 35 . SING O5' P no N 35 . 17859 LHO 36 . SING H1 C1 no N 36 . 17859 LHO 37 . SING H9 C9 no N 37 . 17859 LHO 38 . SING H1' C1' no N 38 . 17859 LHO 39 . SING H210 C10 no N 39 . 17859 LHO 40 . SING H310 C10 no N 40 . 17859 LHO 41 . SING H4' C4' no N 41 . 17859 LHO 42 . SING H15' C5' no N 42 . 17859 LHO 43 . SING H25' C5' no N 43 . 17859 LHO 44 . DOUB P OP1 no N 44 . 17859 LHO stop_ save_ save_chem_comp_MM7 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MM7 _Chem_comp.Entry_ID 17859 _Chem_comp.ID MM7 _Chem_comp.Provenance PDB _Chem_comp.Name (1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code MM7 _Chem_comp.PDB_code MM7 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-06-06 _Chem_comp.Modified_date 2012-06-06 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MM7 _Chem_comp.Number_atoms_all 40 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C13H19O7P/c1-8-3-4-9(11(5-8)18-2)12-6-10(14)13(20-12)7-19-21(15,16)17/h3-5,10,12-14H,6-7H2,1-2H3,(H2,15,16,17)/t10-,12+,13+/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 'C13 H19 O7 P' _Chem_comp.Formula_weight 318.260 _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 2LHO _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 Cc1ccc(c(c1)OC)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.2 17859 MM7 Cc1ccc(c(c1)OC)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 17859 MM7 COc1cc(C)ccc1[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 SMILES_CANONICAL CACTVS 3.370 17859 MM7 COc1cc(C)ccc1[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 SMILES CACTVS 3.370 17859 MM7 InChI=1S/C13H19O7P/c1-8-3-4-9(11(5-8)18-2)12-6-10(14)13(20-12)7-19-21(15,16)17/h3-5,10,12-14H,6-7H2,1-2H3,(H2,15,16,17)/t10-,12+,13+/m0/s1 InChI InChI 1.03 17859 MM7 IYWLAEKOIQXEIN-CYZMBNFOSA-N InChIKey InChI 1.03 17859 MM7 O=P(O)(OCC2OC(c1ccc(cc1OC)C)CC2O)O SMILES ACDLabs 12.01 17859 MM7 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol 'SYSTEMATIC NAME' ACDLabs 12.01 17859 MM7 '[(2R,3S,5R)-5-(2-methoxy-4-methyl-phenyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 17859 MM7 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 . . . . -1.740 . -9.985 . 19.945 . 4.440 0.831 0.255 1 . 17859 MM7 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -3.016 . -5.276 . 17.678 . -2.274 0.111 0.028 2 . 17859 MM7 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -4.298 . -4.005 . 16.501 . -3.822 -1.332 1.115 3 . 17859 MM7 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -1.938 . -5.434 . 18.238 . -2.011 1.297 -0.631 4 . 17859 MM7 C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -1.121 . -4.515 . 18.255 . -3.029 2.205 -0.854 5 . 17859 MM7 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -1.403 . -3.420 . 17.737 . -4.312 1.931 -0.419 6 . 17859 MM7 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -2.496 . -3.243 . 17.220 . -4.581 0.747 0.241 7 . 17859 MM7 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -3.286 . -4.179 . 17.151 . -3.561 -0.167 0.466 8 . 17859 MM7 C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -0.505 . -2.455 . 17.673 . -5.419 2.924 -0.663 9 . 17859 MM7 C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -5.224 . -3.347 . 17.084 . -5.170 -1.551 1.537 10 . 17859 MM7 C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -3.799 . -6.330 . 17.525 . -1.166 -0.882 0.266 11 . 17859 MM7 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . -2.188 . -11.173 . 19.770 . 4.821 1.649 1.589 12 . 17859 MM7 C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . -3.297 . -7.148 . 16.465 . -1.099 -1.901 -0.893 13 . 17859 MM7 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . -0.481 . -9.760 . 19.655 . 5.595 -0.246 -0.062 14 . 17859 MM7 C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -3.862 . -8.320 . 16.869 . 0.413 -2.156 -1.083 15 . 17859 MM7 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -4.864 . -8.596 . 16.152 . 0.722 -3.531 -0.848 16 . 17859 MM7 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -4.219 . -8.149 . 18.347 . 1.081 -1.260 -0.017 17 . 17859 MM7 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -3.897 . -7.012 . 18.696 . 0.116 -0.218 0.247 18 . 17859 MM7 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -3.702 . -9.049 . 19.246 . 2.380 -0.662 -0.562 19 . 17859 MM7 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -2.463 . -9.103 . 19.091 . 3.040 0.067 0.475 20 . 17859 MM7 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -1.706 . -6.375 . 18.714 . -1.010 1.513 -0.972 21 . 17859 MM7 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -0.157 . -4.659 . 18.720 . -2.821 3.132 -1.369 22 . 17859 MM7 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -2.764 . -2.273 . 16.828 . -5.583 0.533 0.581 23 . 17859 MM7 H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 0.082 . -2.561 . 16.749 . -5.894 2.710 -1.621 24 . 17859 MM7 H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 0.165 . -2.520 . 18.543 . -6.159 2.847 0.134 25 . 17859 MM7 H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . -1.014 . -1.480 . 17.674 . -5.005 3.932 -0.680 26 . 17859 MM7 H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -4.852 . -2.346 . 17.349 . -5.468 -0.760 2.224 27 . 17859 MM7 H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . -5.531 . -3.878 . 17.997 . -5.828 -1.546 0.668 28 . 17859 MM7 H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . -6.087 . -3.250 . 16.408 . -5.240 -2.516 2.040 29 . 17859 MM7 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -4.814 . -6.008 . 17.250 . -1.314 -1.394 1.216 30 . 17859 MM7 H12' H12' H12' H12' . H . . N 0 . . . 0 no no . . . . -3.618 . -6.823 . 15.464 . -1.611 -2.824 -0.620 31 . 17859 MM7 H22' H22' H22' H22' . H . . N 0 . . . 0 no no . . . . -2.199 . -7.180 . 16.412 . -1.535 -1.479 -1.799 32 . 17859 MM7 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -3.172 . -9.169 . 16.755 . 0.727 -1.858 -2.083 33 . 17859 MM7 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -5.301 . -8.342 . 18.382 . 1.278 -1.832 0.890 34 . 17859 MM7 H15' H15' H15' H15' . H . . N 0 . . . 0 no no . . . . -3.934 . -8.725 . 20.271 . 3.030 -1.463 -0.913 35 . 17859 MM7 H25' H25' H25' H25' . H . . N 0 . . . 0 no no . . . . -4.142 . -10.042 . 19.072 . 2.151 0.010 -1.389 36 . 17859 MM7 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . -1.465 . -11.789 . 19.781 . 5.655 2.134 1.528 37 . 17859 MM7 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no no . . . . 0.009 . -10.572 . 19.718 . 5.731 -0.895 0.642 38 . 17859 MM7 HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . -5.247 . -9.414 . 16.445 . 0.280 -4.142 -1.452 39 . 17859 MM7 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -0.701 . -11.024 . 19.945 . 4.316 1.770 -0.882 40 . 17859 MM7 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 C1 C2 yes N 1 . 17859 MM7 2 . SING O1 C8 no N 2 . 17859 MM7 3 . SING O1 C6 no N 3 . 17859 MM7 4 . DOUB C2 C3 yes N 4 . 17859 MM7 5 . SING C2 H2 no N 5 . 17859 MM7 6 . SING C3 H3 no N 6 . 17859 MM7 7 . SING C4 C3 yes N 7 . 17859 MM7 8 . DOUB C5 C4 yes N 8 . 17859 MM7 9 . DOUB C6 C1 yes N 9 . 17859 MM7 10 . SING C6 C5 yes N 10 . 17859 MM7 11 . SING C7 C4 no N 11 . 17859 MM7 12 . SING C7 H17 no N 12 . 17859 MM7 13 . SING C7 H37 no N 13 . 17859 MM7 14 . SING C8 H38 no N 14 . 17859 MM7 15 . SING C8 H28 no N 15 . 17859 MM7 16 . SING C1' C1 no N 16 . 17859 MM7 17 . SING C1' O4' no N 17 . 17859 MM7 18 . SING OP2 P no N 18 . 17859 MM7 19 . SING OP2 HOP2 no N 19 . 17859 MM7 20 . SING C2' C1' no N 20 . 17859 MM7 21 . SING C2' H12' no N 21 . 17859 MM7 22 . SING C2' C3' no N 22 . 17859 MM7 23 . SING OP3 P no N 23 . 17859 MM7 24 . SING OP3 HOP3 no N 24 . 17859 MM7 25 . SING C3' C4' no N 25 . 17859 MM7 26 . SING O3' C3' no N 26 . 17859 MM7 27 . SING O3' HO3' no N 27 . 17859 MM7 28 . SING C4' H4' no N 28 . 17859 MM7 29 . SING C4' O4' no N 29 . 17859 MM7 30 . SING C4' C5' no N 30 . 17859 MM7 31 . SING C5' H15' no N 31 . 17859 MM7 32 . SING O5' P no N 32 . 17859 MM7 33 . SING O5' C5' no N 33 . 17859 MM7 34 . SING H5 C5 no N 34 . 17859 MM7 35 . SING H27 C7 no N 35 . 17859 MM7 36 . SING H18 C8 no N 36 . 17859 MM7 37 . SING H1' C1' no N 37 . 17859 MM7 38 . SING H22' C2' no N 38 . 17859 MM7 39 . SING H3' C3' no N 39 . 17859 MM7 40 . SING H25' C5' no N 40 . 17859 MM7 41 . DOUB P OP1 no N 41 . 17859 MM7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17859 _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 DNA1 'natural abundance' . . 1 $DNA1 . . 1 . . mM . . . . 17859 1 2 DNA2 'natural abundance' . . 2 $DNA2 . . 1 . . mM . . . . 17859 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17859 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17859 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 17859 _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' 0.1 0.01 M 17859 1 pH 7.0 0.05 pH 17859 1 pressure 1 . atm 17859 1 temperature 298 0.05 K 17859 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17859 _Software.ID 1 _Software.Name AMBER _Software.Version 11 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17859 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17859 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17859 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17859 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 500 . . . 17859 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 17859 _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 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17859 1 2 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17859 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 17859 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $AMBER _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 17859 _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 4.75 internal direct 1.0 . . . . . . . . . 17859 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 17859 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _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' . . . 17859 1 2 '2D DQF-COSY' . . . 17859 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DC H1' H 1 5.75 0.03 . 1 . . . A 1 DC H1' . 17859 1 2 . 1 1 1 1 DC H2' H 1 2.03 0.03 . 1 . . . A 1 DC H2' . 17859 1 3 . 1 1 1 1 DC H2'' H 1 2.44 0.03 . 1 . . . A 1 DC H2'' . 17859 1 4 . 1 1 1 1 DC H3' H 1 4.7 0.03 . 1 . . . A 1 DC H3' . 17859 1 5 . 1 1 1 1 DC H4' H 1 4.06 0.03 . 1 . . . A 1 DC H4' . 17859 1 6 . 1 1 1 1 DC H5 H 1 5.73 0.03 . 1 . . . A 1 DC H5 . 17859 1 7 . 1 1 1 1 DC H6 H 1 7.64 0.03 . 1 . . . A 1 DC H6 . 17859 1 8 . 1 1 2 2 DG H1' H 1 6.06 0.03 . 1 . . . A 2 DG H1' . 17859 1 9 . 1 1 2 2 DG H2' H 1 2.71 0.03 . 1 . . . A 2 DG H2' . 17859 1 10 . 1 1 2 2 DG H2'' H 1 2.85 0.03 . 1 . . . A 2 DG H2'' . 17859 1 11 . 1 1 2 2 DG H3' H 1 4.99 0.03 . 1 . . . A 2 DG H3' . 17859 1 12 . 1 1 2 2 DG H8 H 1 7.98 0.03 . 1 . . . A 2 DG H8 . 17859 1 13 . 1 1 3 3 DT H1' H 1 6.11 0.03 . 1 . . . A 3 DT H1' . 17859 1 14 . 1 1 3 3 DT H2' H 1 2.18 0.03 . 1 . . . A 3 DT H2' . 17859 1 15 . 1 1 3 3 DT H2'' H 1 2.61 0.03 . 1 . . . A 3 DT H2'' . 17859 1 16 . 1 1 3 3 DT H3' H 1 4.9 0.03 . 1 . . . A 3 DT H3' . 17859 1 17 . 1 1 3 3 DT H6 H 1 7.32 0.03 . 1 . . . A 3 DT H6 . 17859 1 18 . 1 1 3 3 DT H71 H 1 1.42 0.03 . 1 . . . A 3 DT H71 . 17859 1 19 . 1 1 3 3 DT H72 H 1 1.42 0.03 . 1 . . . A 3 DT H72 . 17859 1 20 . 1 1 3 3 DT H73 H 1 1.42 0.03 . 1 . . . A 3 DT H73 . 17859 1 21 . 1 1 4 4 DT H1' H 1 6.13 0.03 . 1 . . . A 4 DT H1' . 17859 1 22 . 1 1 4 4 DT H3' H 1 4.89 0.03 . 1 . . . A 4 DT H3' . 17859 1 23 . 1 1 4 4 DT H6 H 1 7.46 0.03 . 1 . . . A 4 DT H6 . 17859 1 24 . 1 1 4 4 DT H71 H 1 1.64 0.03 . 1 . . . A 4 DT H71 . 17859 1 25 . 1 1 4 4 DT H72 H 1 1.64 0.03 . 1 . . . A 4 DT H72 . 17859 1 26 . 1 1 4 4 DT H73 H 1 1.64 0.03 . 1 . . . A 4 DT H73 . 17859 1 27 . 1 1 5 5 DT H1' H 1 5.97 0.03 . 1 . . . A 5 DT H1' . 17859 1 28 . 1 1 5 5 DT H2' H 1 2.06 0.03 . 1 . . . A 5 DT H2' . 17859 1 29 . 1 1 5 5 DT H2'' H 1 2.4 0.03 . 1 . . . A 5 DT H2'' . 17859 1 30 . 1 1 5 5 DT H3' H 1 4.88 0.03 . 1 . . . A 5 DT H3' . 17859 1 31 . 1 1 5 5 DT H6 H 1 7.37 0.03 . 1 . . . A 5 DT H6 . 17859 1 32 . 1 1 5 5 DT H71 H 1 1.65 0.03 . 1 . . . A 5 DT H71 . 17859 1 33 . 1 1 5 5 DT H72 H 1 1.65 0.03 . 1 . . . A 5 DT H72 . 17859 1 34 . 1 1 5 5 DT H73 H 1 1.65 0.03 . 1 . . . A 5 DT H73 . 17859 1 35 . 1 1 6 6 DC H1' H 1 5.77 0.03 . 1 . . . A 6 DC H1' . 17859 1 36 . 1 1 6 6 DC H2' H 1 2.32 0.03 . 1 . . . A 6 DC H2' . 17859 1 37 . 1 1 6 6 DC H2'' H 1 2.51 0.03 . 1 . . . A 6 DC H2'' . 17859 1 38 . 1 1 6 6 DC H5 H 1 5.6 0.03 . 1 . . . A 6 DC H5 . 17859 1 39 . 1 1 6 6 DC H6 H 1 7.5 0.03 . 1 . . . A 6 DC H6 . 17859 1 40 . 1 1 7 7 LHO H1 H 1 7.17 0.03 . 1 . . . A 7 LHO H1 . 17859 1 41 . 1 1 7 7 LHO H1' H 1 6 0.03 . 1 . . . A 7 LHO H1' . 17859 1 42 . 1 1 7 7 LHO H101 H 1 1.22 0.03 . 1 . . . A 7 LHO H101 . 17859 1 43 . 1 1 7 7 LHO H102 H 1 1.22 0.03 . 1 . . . A 7 LHO H102 . 17859 1 44 . 1 1 7 7 LHO H103 H 1 1.22 0.03 . 1 . . . A 7 LHO H103 . 17859 1 45 . 1 1 7 7 LHO H12' H 1 2.52 0.03 . 1 . . . A 7 LHO H12' . 17859 1 46 . 1 1 7 7 LHO H2 H 1 6.39 0.03 . 1 . . . A 7 LHO H2 . 17859 1 47 . 1 1 7 7 LHO H22' H 1 2.18 0.03 . 1 . . . A 7 LHO H22' . 17859 1 48 . 1 1 7 7 LHO H310 H 1 6.25 0.03 . 1 . . . A 7 LHO H310 . 17859 1 49 . 1 1 7 7 LHO H8 H 1 7.41 0.03 . 1 . . . A 7 LHO H9 . 17859 1 50 . 1 1 7 7 LHO H9 H 1 5.2 0.03 . 1 . . . A 7 LHO H9 . 17859 1 51 . 1 1 8 8 DT H1' H 1 5.98 0.03 . 1 . . . A 8 DT H1' . 17859 1 52 . 1 1 8 8 DT H2' H 1 2.26 0.03 . 1 . . . A 8 DT H2' . 17859 1 53 . 1 1 8 8 DT H2'' H 1 2.51 0.03 . 1 . . . A 8 DT H2'' . 17859 1 54 . 1 1 8 8 DT H6 H 1 7.63 0.03 . 1 . . . A 8 DT H6 . 17859 1 55 . 1 1 8 8 DT H71 H 1 1.66 0.03 . 1 . . . A 8 DT H71 . 17859 1 56 . 1 1 8 8 DT H72 H 1 1.66 0.03 . 1 . . . A 8 DT H72 . 17859 1 57 . 1 1 8 8 DT H73 H 1 1.66 0.03 . 1 . . . A 8 DT H73 . 17859 1 58 . 1 1 9 9 DT H1' H 1 5.71 0.03 . 1 . . . A 9 DT H1' . 17859 1 59 . 1 1 9 9 DT H2' H 1 2.27 0.03 . 1 . . . A 9 DT H2' . 17859 1 60 . 1 1 9 9 DT H2'' H 1 2.52 0.03 . 1 . . . A 9 DT H2'' . 17859 1 61 . 1 1 9 9 DT H6 H 1 7.44 0.03 . 1 . . . A 9 DT H6 . 17859 1 62 . 1 1 9 9 DT H71 H 1 1.62 0.03 . 1 . . . A 9 DT H71 . 17859 1 63 . 1 1 9 9 DT H72 H 1 1.62 0.03 . 1 . . . A 9 DT H72 . 17859 1 64 . 1 1 9 9 DT H73 H 1 1.62 0.03 . 1 . . . A 9 DT H73 . 17859 1 65 . 1 1 10 10 DC H1' H 1 5.99 0.03 . 1 . . . A 10 DC H1' . 17859 1 66 . 1 1 10 10 DC H2' H 1 2.52 0.03 . 1 . . . A 10 DC H2' . 17859 1 67 . 1 1 10 10 DC H2'' H 1 2.79 0.03 . 1 . . . A 10 DC H2'' . 17859 1 68 . 1 1 10 10 DC H5 H 1 5.87 0.03 . 1 . . . A 10 DC H5 . 17859 1 69 . 1 1 10 10 DC H6 H 1 7.64 0.03 . 1 . . . A 10 DC H6 . 17859 1 70 . 1 1 11 11 DT H1' H 1 6.12 0.03 . 1 . . . A 11 DT H1' . 17859 1 71 . 1 1 11 11 DT H2' H 1 2.19 0.03 . 1 . . . A 11 DT H2' . 17859 1 72 . 1 1 11 11 DT H2'' H 1 2.52 0.03 . 1 . . . A 11 DT H2'' . 17859 1 73 . 1 1 11 11 DT H6 H 1 7.49 0.03 . 1 . . . A 11 DT H6 . 17859 1 74 . 1 1 11 11 DT H71 H 1 1.72 0.03 . 1 . . . A 11 DT H71 . 17859 1 75 . 1 1 11 11 DT H72 H 1 1.72 0.03 . 1 . . . A 11 DT H72 . 17859 1 76 . 1 1 11 11 DT H73 H 1 1.72 0.03 . 1 . . . A 11 DT H73 . 17859 1 77 . 1 1 12 12 DC H1' H 1 6.25 0.03 . 1 . . . A 12 DC H1' . 17859 1 78 . 1 1 12 12 DC H2' H 1 2.28 0.03 . 1 . . . A 12 DC H2' . 17859 1 79 . 1 1 12 12 DC H2'' H 1 2.28 0.03 . 1 . . . A 12 DC H2'' . 17859 1 80 . 1 1 12 12 DC H3' H 1 4.57 0.03 . 1 . . . A 12 DC H3' . 17859 1 81 . 1 1 12 12 DC H4' H 1 4.01 0.03 . 1 . . . A 12 DC H4' . 17859 1 82 . 1 1 12 12 DC H5 H 1 5.74 0.03 . 1 . . . A 12 DC H5 . 17859 1 83 . 1 1 12 12 DC H6 H 1 7.62 0.03 . 1 . . . A 12 DC H6 . 17859 1 84 . 2 2 1 1 DG H1' H 1 5.55 0.03 . 1 . . . B 13 DG H1' . 17859 1 85 . 2 2 1 1 DG H2' H 1 2.46 0.03 . 1 . . . B 13 DG H2' . 17859 1 86 . 2 2 1 1 DG H2'' H 1 2.65 0.03 . 1 . . . B 13 DG H2'' . 17859 1 87 . 2 2 1 1 DG H3' H 1 4.82 0.03 . 1 . . . B 13 DG H3' . 17859 1 88 . 2 2 1 1 DG H4' H 1 4.16 0.03 . 1 . . . B 13 DG H4' . 17859 1 89 . 2 2 1 1 DG H8 H 1 7.85 0.03 . 1 . . . B 13 DG H8 . 17859 1 90 . 2 2 2 2 DA H1' H 1 5.95 0.03 . 1 . . . B 14 DA H1' . 17859 1 91 . 2 2 2 2 DA H2' H 1 2.73 0.03 . 1 . . . B 14 DA H2' . 17859 1 92 . 2 2 2 2 DA H2'' H 1 2.86 0.03 . 1 . . . B 14 DA H2'' . 17859 1 93 . 2 2 2 2 DA H3' H 1 5.06 0.03 . 1 . . . B 14 DA H3' . 17859 1 94 . 2 2 2 2 DA H4' H 1 4.39 0.03 . 1 . . . B 14 DA H4' . 17859 1 95 . 2 2 2 2 DA H8 H 1 8.17 0.03 . 1 . . . B 14 DA H8 . 17859 1 96 . 2 2 3 3 DG H1' H 1 5.4 0.03 . 1 . . . B 15 DG H1' . 17859 1 97 . 2 2 3 3 DG H2' H 1 2.53 0.03 . 1 . . . B 15 DG H2' . 17859 1 98 . 2 2 3 3 DG H2'' H 1 2.64 0.03 . 1 . . . B 15 DG H2'' . 17859 1 99 . 2 2 3 3 DG H3' H 1 5.01 0.03 . 1 . . . B 15 DG H3' . 17859 1 100 . 2 2 3 3 DG H4' H 1 4.34 0.03 . 1 . . . B 15 DG H4' . 17859 1 101 . 2 2 3 3 DG H8 H 1 7.7 0.03 . 1 . . . B 15 DG H8 . 17859 1 102 . 2 2 4 4 DA H1' H 1 5.97 0.03 . 1 . . . B 16 DA H1' . 17859 1 103 . 2 2 4 4 DA H2' H 1 2.59 0.03 . 1 . . . B 16 DA H2' . 17859 1 104 . 2 2 4 4 DA H2'' H 1 2.79 0.03 . 1 . . . B 16 DA H2'' . 17859 1 105 . 2 2 4 4 DA H8 H 1 8.05 0.03 . 1 . . . B 16 DA H8 . 17859 1 106 . 2 2 5 5 DA H1' H 1 6.09 0.03 . 1 . . . B 17 DA H1' . 17859 1 107 . 2 2 5 5 DA H2' H 1 2.59 0.03 . 1 . . . B 17 DA H2' . 17859 1 108 . 2 2 5 5 DA H2'' H 1 2.79 0.03 . 1 . . . B 17 DA H2'' . 17859 1 109 . 2 2 5 5 DA H8 H 1 8.18 0.03 . 1 . . . B 17 DA H8 . 17859 1 110 . 2 2 6 6 MM7 H1' H 1 5.05 0.03 . 1 . . . B 18 MM7 H1' . 17859 1 111 . 2 2 6 6 MM7 H12' H 1 2.32 0.03 . 1 . . . B 18 MM7 H12' . 17859 1 112 . 2 2 6 6 MM7 H17 H 1 6.48 0.03 . 1 . . . B 18 MM7 H17 . 17859 1 113 . 2 2 6 6 MM7 H22' H 1 2.6 0.03 . 1 . . . B 18 MM7 H22' . 17859 1 114 . 2 2 6 6 MM7 H27 H 1 7.72 0.03 . 1 . . . B 18 MM7 H27 . 17859 1 115 . 2 2 6 6 MM7 H3 H 1 5.17 0.03 . 1 . . . B 18 MM7 H3 . 17859 1 116 . 2 2 6 6 MM7 H3' H 1 4.85 0.03 . 1 . . . B 18 MM7 H3' . 17859 1 117 . 2 2 6 6 MM7 H4' H 1 4.17 0.03 . 1 . . . B 18 MM7 H4' . 17859 1 118 . 2 2 6 6 MM7 H71 H 1 0.86 0.03 . 1 . . . B 18 MM7 H71 . 17859 1 119 . 2 2 6 6 MM7 H72 H 1 0.86 0.03 . 1 . . . B 18 MM7 H72 . 17859 1 120 . 2 2 6 6 MM7 H73 H 1 0.86 0.03 . 1 . . . B 18 MM7 H73 . 17859 1 121 . 2 2 6 6 MM7 H81 H 1 3.44 0.03 . 1 . . . B 18 MM7 H81 . 17859 1 122 . 2 2 6 6 MM7 H82 H 1 3.44 0.03 . 1 . . . B 18 MM7 H82 . 17859 1 123 . 2 2 6 6 MM7 H83 H 1 3.44 0.03 . 1 . . . B 18 MM7 H83 . 17859 1 124 . 2 2 7 7 DG H1' H 1 5.51 0.03 . 1 . . . B 19 DG H1' . 17859 1 125 . 2 2 7 7 DG H2' H 1 2.59 0.03 . 1 . . . B 19 DG H2' . 17859 1 126 . 2 2 7 7 DG H2'' H 1 2.7 0.03 . 1 . . . B 19 DG H2'' . 17859 1 127 . 2 2 7 7 DG H3' H 1 4.95 0.03 . 1 . . . B 19 DG H3' . 17859 1 128 . 2 2 7 7 DG H4' H 1 4.37 0.03 . 1 . . . B 19 DG H4' . 17859 1 129 . 2 2 7 7 DG H8 H 1 7.75 0.03 . 1 . . . B 19 DG H8 . 17859 1 130 . 2 2 8 8 DA H1' H 1 5.7 0.03 . 1 . . . B 20 DA H1' . 17859 1 131 . 2 2 8 8 DA H2' H 1 2.64 0.03 . 1 . . . B 20 DA H2' . 17859 1 132 . 2 2 8 8 DA H2'' H 1 2.77 0.03 . 1 . . . B 20 DA H2'' . 17859 1 133 . 2 2 8 8 DA H3' H 1 5.01 0.03 . 1 . . . B 20 DA H3' . 17859 1 134 . 2 2 8 8 DA H4' H 1 4.34 0.03 . 1 . . . B 20 DA H4' . 17859 1 135 . 2 2 8 8 DA H8 H 1 8.06 0.03 . 1 . . . B 20 DA H8 . 17859 1 136 . 2 2 9 9 DA H1' H 1 5.84 0.03 . 1 . . . B 21 DA H1' . 17859 1 137 . 2 2 9 9 DA H2' H 1 2.61 0.03 . 1 . . . B 21 DA H2' . 17859 1 138 . 2 2 9 9 DA H2'' H 1 2.8 0.03 . 1 . . . B 21 DA H2'' . 17859 1 139 . 2 2 9 9 DA H3' H 1 5.02 0.03 . 1 . . . B 21 DA H3' . 17859 1 140 . 2 2 9 9 DA H4' H 1 4.41 0.03 . 1 . . . B 21 DA H4' . 17859 1 141 . 2 2 9 9 DA H8 H 1 8.07 0.03 . 1 . . . B 21 DA H8 . 17859 1 142 . 2 2 10 10 DA H1' H 1 6.09 0.03 . 1 . . . B 22 DA H1' . 17859 1 143 . 2 2 10 10 DA H8 H 1 8.06 0.03 . 1 . . . B 22 DA H8 . 17859 1 144 . 2 2 11 11 DC H1' H 1 5.63 0.03 . 1 . . . B 23 DC H1' . 17859 1 145 . 2 2 11 11 DC H2' H 1 1.79 0.03 . 1 . . . B 23 DC H2' . 17859 1 146 . 2 2 11 11 DC H2'' H 1 2.25 0.03 . 1 . . . B 23 DC H2'' . 17859 1 147 . 2 2 11 11 DC H3' H 1 4.74 0.03 . 1 . . . B 23 DC H3' . 17859 1 148 . 2 2 11 11 DC H4' H 1 4.1 0.03 . 1 . . . B 23 DC H4' . 17859 1 149 . 2 2 11 11 DC H5 H 1 5.2 0.03 . 1 . . . B 23 DC H5 . 17859 1 150 . 2 2 11 11 DC H6 H 1 7.16 0.03 . 1 . . . B 23 DC H6 . 17859 1 151 . 2 2 12 12 DG H1' H 1 6.12 0.03 . 1 . . . B 24 DG H1' . 17859 1 152 . 2 2 12 12 DG H2' H 1 2.35 0.03 . 1 . . . B 24 DG H2' . 17859 1 153 . 2 2 12 12 DG H2'' H 1 2.35 0.03 . 1 . . . B 24 DG H2'' . 17859 1 154 . 2 2 12 12 DG H3' H 1 4.64 0.03 . 1 . . . B 24 DG H3' . 17859 1 155 . 2 2 12 12 DG H8 H 1 7.84 0.03 . 1 . . . B 24 DG H8 . 17859 1 stop_ save_