data_4409 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4409 _Entry.Title ; DNA DECAMER DUPLEX CONTAINING T-T DEWAR PHOTOPRODUCT ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-09-16 _Entry.Accession_date 1999-09-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 J. Lee . -H. . 4409 2 S. Bae . -H. . 4409 3 B. Choi . -S. . 4409 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4409 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 163 4409 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 3 . . 2013-08-09 1999-09-16 update BMRB 'update non-standard residue based PDB entry 1QKG' 4409 2 . . 2010-07-15 1999-09-16 update BMRB 'update DNA residue label to two-letter code' 4409 1 . . 2000-12-15 1999-09-16 original author 'original release' 4409 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4409 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10758155 _Citation.Full_citation . _Citation.Title ; The Dewar Photoproduct of the Thymidylyl(3' to 5')-thymidine (Dewar Product) Exhibits Mutagenic Behavior in Accordance with the "A rule" ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 97 _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 4591 _Citation.Page_last 4596 _Citation.Year 2000 _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 J. Lee . H. . 4409 1 2 S. Bae . H. . 4409 1 3 B. Choi . S. . 4409 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DEWAR PRODUCT(6-4) ADDUCT' 4409 1 'DNA PHOTOPRODUCT' 4409 1 MUTAGENESIS 4409 1 NMR 4409 1 'TRANSLESION REPLICATION' 4409 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DECAMER _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DECAMER _Assembly.Entry_ID 4409 _Assembly.ID 1 _Assembly.Name 'DNA (5'-D(*CP*GP*CP*AP*(HYD)TP*+TP*AP*CP*GP*C)- 3')' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID heterodimer 4409 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DNA-DECAMER strand-1' 1 $DECAMER-1 . . . native . . . . . 4409 1 2 'DNA-DECAMER strand-2' 2 $DECAMER-2 . . . native . . . . . 4409 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID DECAMER abbreviation 4409 1 'DNA (5'-D(*CP*GP*CP*AP*(HYD)TP*+TP*AP*CP*GP*C)- 3')' system 4409 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DECAMER-1 _Entity.Sf_category entity _Entity.Sf_framecode DECAMER-1 _Entity.Entry_ID 4409 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DNA (5'-D(*CP*GP*CP*AP*(HYD)TP*+TP*AP*CP*GP*C)- 3')' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CGCAXXACGC _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DNA (5'-D(*CP*GP*CP*AP*(HYD)TP*+TP*AP*CP*GP*C)- 3')' common 4409 1 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 . DC . 4409 1 2 . DG . 4409 1 3 . DC . 4409 1 4 . DA . 4409 1 5 . 64T . 4409 1 6 . TA3 . 4409 1 7 . DA . 4409 1 8 . DC . 4409 1 9 . DG . 4409 1 10 . DC . 4409 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 4409 1 . DG 2 2 4409 1 . DC 3 3 4409 1 . DA 4 4 4409 1 . DT 5 5 4409 1 . DT 6 6 4409 1 . DA 7 7 4409 1 . DC 8 8 4409 1 . DG 9 9 4409 1 . DC 10 10 4409 1 stop_ save_ save_DECAMER-2 _Entity.Sf_category entity _Entity.Sf_framecode DECAMER-2 _Entity.Entry_ID 4409 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'DNA (5'-D(*G11P*C12P*G13*T14P*G15P*A16P*T17P*G18P*C19P*G20)-3')' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GCGTGATGCG _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DNA (5'-D(*G11P*C12P*G13*T14P*G15P*A16P*T17P*G18P*C19P*G20)-3')' common 4409 2 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 11 DG . 4409 2 2 12 DC . 4409 2 3 13 DG . 4409 2 4 14 DT . 4409 2 5 15 DG . 4409 2 6 16 DA . 4409 2 7 17 DT . 4409 2 8 18 DG . 4409 2 9 19 DC . 4409 2 10 20 DG . 4409 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 4409 2 . DC 2 2 4409 2 . DG 3 3 4409 2 . DT 4 4 4409 2 . DG 5 5 4409 2 . DA 6 6 4409 2 . DT 7 7 4409 2 . DG 8 8 4409 2 . DC 9 9 4409 2 . DG 10 10 4409 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 4409 _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 $DECAMER-1 . . . . . . . . unclassified . . . . . . . . . . . . . . . . . . . . . . . . 4409 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 4409 _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 $DECAMER-1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4409 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_64T _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_64T _Chem_comp.Entry_ID 4409 _Chem_comp.ID 64T _Chem_comp.Provenance PDB _Chem_comp.Name 5-HYDROXY-THYMIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 64T _Chem_comp.PDB_code 64T _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 T _Chem_comp.Three_letter_code 64T _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 22 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H17N2O9P/c1-10(16)4-12(9(15)11-8(10)14)7-2-5(13)6(21-7)3-20-22(17,18)19/h5-7,13,16H,2-4H2,1H3,(H,11,14,15)(H2,17,18,19)/t5-,6+,7+,10+/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 DT _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 no _Chem_comp.Formula 'C10 H17 N2 O9 P' _Chem_comp.Formula_weight 340.224 _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 1KEG _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 CC1(CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 4409 64T C[C@]1(CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4409 64T C[C]1(O)CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES CACTVS 3.341 4409 64T C[C@@]1(O)CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 4409 64T InChI=1S/C10H17N2O9P/c1-10(16)4-12(9(15)11-8(10)14)7-2-5(13)6(21-7)3-20-22(17,18)19/h5-7,13,16H,2-4H2,1H3,(H,11,14,15)(H2,17,18,19)/t5-,6+,7+,10+/m0/s1 InChI InChI 1.03 4409 64T KFLPOBSZNOOWQL-MPXCPUAZSA-N InChIKey InChI 1.03 4409 64T O=C1N(CC(O)(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 4409 64T 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 '[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-hydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4409 64T '5-hydroxythymidine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 4409 64T 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 . . . . 7.827 . 28.456 . 65.494 . -3.968 -1.665 3.118 1 . 4409 64T OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 6.708 . 29.337 . 65.906 . -4.406 -2.599 4.208 2 . 4409 64T OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 7.608 . 27.443 . 64.432 . -3.912 -2.311 1.636 3 . 4409 64T O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 9.045 . 29.388 . 65.075 . -2.493 -1.028 3.315 4 . 4409 64T C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 9.723 . 30.160 . 66.061 . -2.005 -0.136 2.327 5 . 4409 64T C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 10.625 . 31.175 . 65.404 . -0.611 0.328 2.728 6 . 4409 64T O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 11.790 . 30.447 . 64.940 . 0.247 -0.829 2.764 7 . 4409 64T C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 9.997 . 31.815 . 64.168 . 0.008 1.286 1.720 8 . 4409 64T O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 9.612 . 33.179 . 64.274 . 0.965 2.121 2.368 9 . 4409 64T C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 11.048 . 31.700 . 63.087 . 0.710 0.360 0.754 10 . 4409 64T C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 12.189 . 30.885 . 63.657 . 1.157 -0.778 1.657 11 . 4409 64T N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 12.487 . 29.702 . 62.749 . 1.164 -2.047 0.989 12 . 4409 64T C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 13.700 . 29.421 . 62.401 . 2.328 -2.529 0.385 13 . 4409 64T O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 14.688 . 30.075 . 62.776 . 3.395 -1.914 0.342 14 . 4409 64T N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 13.912 . 28.342 . 61.552 . 2.205 -3.796 -0.198 15 . 4409 64T C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 12.893 . 27.529 . 61.033 . 1.046 -4.538 -0.405 16 . 4409 64T O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 13.129 . 26.785 . 60.124 . 1.058 -5.660 -0.909 17 . 4409 64T C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 11.531 . 27.642 . 61.660 . -0.235 -3.816 -0.023 18 . 4409 64T C5M C5M C5M C5M . C . . N 0 . . . 1 no no . . . . 11.444 . 26.653 . 62.819 . -1.372 -4.797 0.256 19 . 4409 64T O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 10.537 . 27.338 . 60.685 . -0.594 -3.011 -1.143 20 . 4409 64T C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 11.256 . 29.081 . 62.185 . -0.001 -2.908 1.177 21 . 4409 64T OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . . . . . . . -4.901 -0.360 2.920 22 . 4409 64T HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 8.325 . 26.878 . 64.168 . -4.684 -2.823 1.313 23 . 4409 64T H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 9.012 . 30.636 . 66.776 . -1.971 -0.654 1.366 24 . 4409 64T H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 10.278 . 29.516 . 66.783 . -2.683 0.718 2.254 25 . 4409 64T H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 10.844 . 31.980 . 66.143 . -0.644 0.753 3.736 26 . 4409 64T H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 9.037 . 31.281 . 63.973 . -0.722 1.941 1.236 27 . 4409 64T HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . 9.221 . 33.577 . 63.505 . 1.142 2.873 1.775 28 . 4409 64T H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . 10.648 . 31.284 . 62.132 . -0.003 -0.001 0.003 29 . 4409 64T H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . 11.374 . 32.688 . 62.688 . 1.556 0.818 0.232 30 . 4409 64T H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 13.120 . 31.493 . 63.729 . 2.163 -0.604 2.054 31 . 4409 64T H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 14.876 . 28.133 . 61.293 . 3.067 -4.212 -0.541 32 . 4409 64T H71 H71 H71 1H5M . H . . N 0 . . . 1 no no . . . . 10.434 . 26.736 . 63.283 . -2.339 -4.287 0.212 33 . 4409 64T H72 H72 H72 2H5M . H . . N 0 . . . 1 no no . . . . 11.686 . 25.609 . 62.509 . -1.375 -5.604 -0.483 34 . 4409 64T H73 H73 H73 3H5M . H . . N 0 . . . 1 no no . . . . 12.267 . 26.788 . 63.558 . -1.262 -5.240 1.250 35 . 4409 64T HO5 HO5 HO5 HO5 . H . . N 0 . . . 1 no no . . . . 9.676 . 27.409 . 61.081 . -0.192 -2.139 -1.000 36 . 4409 64T H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 10.419 . 29.093 . 62.921 . -0.872 -2.260 1.335 37 . 4409 64T H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 10.800 . 29.723 . 61.395 . 0.177 -3.491 2.088 38 . 4409 64T HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 0.717 . -0.564 . -0.264 . -5.874 -0.475 2.871 39 . 4409 64T 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 P OP1 no N 1 . 4409 64T 2 . SING P OP2 no N 2 . 4409 64T 3 . SING P O5' no N 3 . 4409 64T 4 . SING P OP3 no N 4 . 4409 64T 5 . SING OP2 HOP2 no N 5 . 4409 64T 6 . SING O5' C5' no N 6 . 4409 64T 7 . SING C5' C4' no N 7 . 4409 64T 8 . SING C5' H5' no N 8 . 4409 64T 9 . SING C5' H5'' no N 9 . 4409 64T 10 . SING C4' O4' no N 10 . 4409 64T 11 . SING C4' C3' no N 11 . 4409 64T 12 . SING C4' H4' no N 12 . 4409 64T 13 . SING O4' C1' no N 13 . 4409 64T 14 . SING C3' O3' no N 14 . 4409 64T 15 . SING C3' C2' no N 15 . 4409 64T 16 . SING C3' H3' no N 16 . 4409 64T 17 . SING O3' HO3' no N 17 . 4409 64T 18 . SING C2' C1' no N 18 . 4409 64T 19 . SING C2' H2' no N 19 . 4409 64T 20 . SING C2' H2'' no N 20 . 4409 64T 21 . SING C1' N1 no N 21 . 4409 64T 22 . SING C1' H1' no N 22 . 4409 64T 23 . SING N1 C2 no N 23 . 4409 64T 24 . SING N1 C6 no N 24 . 4409 64T 25 . DOUB C2 O2 no N 25 . 4409 64T 26 . SING C2 N3 no N 26 . 4409 64T 27 . SING N3 C4 no N 27 . 4409 64T 28 . SING N3 H3 no N 28 . 4409 64T 29 . DOUB C4 O4 no N 29 . 4409 64T 30 . SING C4 C5 no N 30 . 4409 64T 31 . SING C5 C5M no N 31 . 4409 64T 32 . SING C5 O5 no N 32 . 4409 64T 33 . SING C5 C6 no N 33 . 4409 64T 34 . SING C5M H71 no N 34 . 4409 64T 35 . SING C5M H72 no N 35 . 4409 64T 36 . SING C5M H73 no N 36 . 4409 64T 37 . SING O5 HO5 no N 37 . 4409 64T 38 . SING C6 H61 no N 38 . 4409 64T 39 . SING C6 H62 no N 39 . 4409 64T 40 . SING OP3 HOP3 no N 40 . 4409 64T stop_ save_ save_chem_comp_TA3 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TA3 _Chem_comp.Entry_ID 4409 _Chem_comp.ID TA3 _Chem_comp.Provenance PDB _Chem_comp.Name (4S,5R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-METHYL-1,3-DIAZABICYCLO[2.2.0]HEXAN-2-ONE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code TA3 _Chem_comp.PDB_code TA3 _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 T _Chem_comp.Three_letter_code TA3 _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 20 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H17N2O7P/c1-5-3-11-9(5)12(10(11)14)8-2-6(13)7(19-8)4-18-20(15,16)17/h5-9,13H,2-4H2,1H3,(H2,15,16,17)/t5-,6+,7-,8-,9+/m1/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 DT _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 no _Chem_comp.Formula 'C10 H17 N2 O7 P' _Chem_comp.Formula_weight 308.225 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1QKG _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 CC1CN2C1N(C2=O)C3CC(C(O3)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 4409 TA3 C[C@@H]1CN2[C@H]1N(C2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4409 TA3 C[C@@H]1CN2[C@H]1N([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=O SMILES_CANONICAL CACTVS 3.341 4409 TA3 C[CH]1CN2[CH]1N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C2=O SMILES CACTVS 3.341 4409 TA3 InChI=1S/C10H17N2O7P/c1-5-3-11-9(5)12(10(11)14)8-2-6(13)7(19-8)4-18-20(15,16)17/h5-9,13H,2-4H2,1H3,(H2,15,16,17)/t5-,6+,7-,8-,9+/m1/s1 InChI InChI 1.03 4409 TA3 O=C2N1CC(C1N2C3OC(C(O)C3)COP(=O)(O)O)C SMILES ACDLabs 10.04 4409 TA3 TXQJFYDCAIBOMW-WUNNTHRKSA-N InChIKey InChI 1.03 4409 TA3 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 '[(2R,3S,5R)-3-hydroxy-5-[(3R,4S)-3-methyl-6-oxo-1,5-diazabicyclo[2.2.0]hexan-5-yl]oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4409 TA3 (4S,5R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-1,3-diazabicyclo[2.2.0]hexan-2-one 'SYSTEMATIC NAME' ACDLabs 10.04 4409 TA3 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -1.639 . 0.205 . 24.732 . . . . 1 . 4409 TA3 P P P P . P . . N 0 . . . 1 no no . . . . -2.059 . -0.970 . 25.752 . . . . 2 . 4409 TA3 OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -1.880 . -0.497 . 27.144 . . . . 3 . 4409 TA3 OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -1.359 . -2.210 . 25.347 . . . . 4 . 4409 TA3 O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -3.630 . -1.148 . 25.461 . . . . 5 . 4409 TA3 C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -4.753 . -0.280 . 25.749 . . . . 6 . 4409 TA3 C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -6.099 . -0.804 . 25.200 . . . . 7 . 4409 TA3 O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -6.039 . -0.968 . 23.758 . . . . 8 . 4409 TA3 C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -6.507 . -2.150 . 25.745 . . . . 9 . 4409 TA3 O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -7.939 . -2.248 . 25.875 . . . . 10 . 4409 TA3 C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . -5.985 . -3.099 . 24.711 . . . . 11 . 4409 TA3 C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -6.330 . -2.329 . 23.446 . . . . 12 . 4409 TA3 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -5.518 . -2.822 . 22.279 . . . . 13 . 4409 TA3 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -5.610 . -2.132 . 21.045 . . . . 14 . 4409 TA3 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -6.386 . -2.307 . 20.098 . . . . 15 . 4409 TA3 N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -4.384 . -1.344 . 21.382 . . . . 16 . 4409 TA3 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -3.016 . -1.578 . 20.819 . . . . 17 . 4409 TA3 C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -3.079 . -2.907 . 21.155 . . . . 18 . 4409 TA3 C5M C5M C5M C5M . C . . N 0 . . . 1 no no . . . . -2.194 . -4.058 . 21.011 . . . . 19 . 4409 TA3 C6 C6 C6 C6 . C . . S 0 . . . 1 no no . . . . -4.019 . -2.526 . 22.329 . . . . 20 . 4409 TA3 HO1P HO1P HO1P HO1P . H . . N 0 . . . 0 no no . . . . -1.842 . -1.244 . 27.730 . . . . 21 . 4409 TA3 HO2P HO2P HO2P HO2P . H . . N 0 . . . 0 no no . . . . -1.209 . -2.198 . 24.409 . . . . 22 . 4409 TA3 H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -4.555 . 0.699 . 25.289 . . . . 23 . 4409 TA3 H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -4.848 . -0.226 . 26.844 . . . . 24 . 4409 TA3 H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -6.830 . -0.045 . 25.515 . . . . 25 . 4409 TA3 H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -6.114 . -2.350 . 26.753 . . . . 26 . 4409 TA3 HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 no yes . . . . -8.173 . -2.270 . 26.795 . . . . 27 . 4409 TA3 H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . -6.471 . -4.085 . 24.755 . . . . 28 . 4409 TA3 H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . -4.920 . -3.354 . 24.817 . . . . 29 . 4409 TA3 H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -7.381 . -2.459 . 23.148 . . . . 30 . 4409 TA3 H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . -2.198 . -1.001 . 21.275 . . . . 31 . 4409 TA3 H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . -2.799 . -1.290 . 19.780 . . . . 32 . 4409 TA3 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -3.165 . -3.693 . 20.391 . . . . 33 . 4409 TA3 H71 H71 H71 1H5M . H . . N 0 . . . 1 no no . . . . -1.971 . -4.219 . 19.946 . . . . 34 . 4409 TA3 H72 H72 H72 2H5M . H . . N 0 . . . 1 no no . . . . -1.258 . -3.871 . 21.557 . . . . 35 . 4409 TA3 H73 H73 H73 3H5M . H . . N 0 . . . 1 no no . . . . -2.686 . -4.952 . 21.422 . . . . 36 . 4409 TA3 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -3.589 . -2.752 . 23.316 . . . . 37 . 4409 TA3 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 OP3 P no N 1 . 4409 TA3 2 . SING P OP2 no N 2 . 4409 TA3 3 . SING P O5' no N 3 . 4409 TA3 4 . SING P OP1 no N 4 . 4409 TA3 5 . SING OP1 HO1P no N 5 . 4409 TA3 6 . SING OP2 HO2P no N 6 . 4409 TA3 7 . SING O5' C5' no N 7 . 4409 TA3 8 . SING C5' C4' no N 8 . 4409 TA3 9 . SING C5' H5' no N 9 . 4409 TA3 10 . SING C5' H5'' no N 10 . 4409 TA3 11 . SING C4' O4' no N 11 . 4409 TA3 12 . SING C4' C3' no N 12 . 4409 TA3 13 . SING C4' H4' no N 13 . 4409 TA3 14 . SING O4' C1' no N 14 . 4409 TA3 15 . SING C3' C2' no N 15 . 4409 TA3 16 . SING C3' O3' no N 16 . 4409 TA3 17 . SING C3' H3' no N 17 . 4409 TA3 18 . SING O3' HO3' no N 18 . 4409 TA3 19 . SING C2' C1' no N 19 . 4409 TA3 20 . SING C2' H2' no N 20 . 4409 TA3 21 . SING C2' H2'' no N 21 . 4409 TA3 22 . SING C1' N1 no N 22 . 4409 TA3 23 . SING C1' H1' no N 23 . 4409 TA3 24 . SING N1 C2 no N 24 . 4409 TA3 25 . SING N1 C6 no N 25 . 4409 TA3 26 . DOUB C2 O2 no N 26 . 4409 TA3 27 . SING C2 N3 no N 27 . 4409 TA3 28 . SING N3 C4 no N 28 . 4409 TA3 29 . SING N3 C6 no N 29 . 4409 TA3 30 . SING C4 C5 no N 30 . 4409 TA3 31 . SING C4 H41 no N 31 . 4409 TA3 32 . SING C4 H42 no N 32 . 4409 TA3 33 . SING C5 C5M no N 33 . 4409 TA3 34 . SING C5 C6 no N 34 . 4409 TA3 35 . SING C5 H5 no N 35 . 4409 TA3 36 . SING C5M H71 no N 36 . 4409 TA3 37 . SING C5M H72 no N 37 . 4409 TA3 38 . SING C5M H73 no N 38 . 4409 TA3 39 . SING C6 H6 no N 39 . 4409 TA3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4409 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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(*CP*GP*CP*AP*(HYD)TP*+TP*AP*CP*GP*C)- 3')' . . . 1 $DECAMER-1 . . 1.0 . . mM . . . . 4409 1 2 'DNA (5'-D(*G11P*C12P*G13*T14P*G15P*A16P*T17P*G18P*C19P*G20)-3')' . . . 2 $DECAMER-2 . . 1.0 . . mM . . . . 4409 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4409 _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 pH 6.6 0.1 n/a 4409 1 temperature 274.0 1.0 K 4409 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4409 _Software.ID 1 _Software.Name XWINNMR _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4409 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4409 _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 NMR_spectrometer Bruker DMX . 600 . . . 4409 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 4409 _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 NOESY . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4409 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 4409 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _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 $NMR_spectrometer _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 $XWINNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details NOESY save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4409 _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 TSP 'methyl protons' . . . . ppm 0.00 internal direct . internal cylindrical parallel_to_Bo . . . . . . 4409 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4409 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 'chemical shift assignment for strand 1' _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 $sample_1 . 4409 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 H41 H 1 8.27 . . . . . . . . . . . 4409 1 2 . 1 1 1 1 DC H42 H 1 7.18 . . . . . . . . . . . 4409 1 3 . 1 1 1 1 DC H5 H 1 5.93 . . . . . . . . . . . 4409 1 4 . 1 1 1 1 DC H6 H 1 7.68 . . . . . . . . . . . 4409 1 5 . 1 1 1 1 DC H1' H 1 5.78 . . . . . . . . . . . 4409 1 6 . 1 1 1 1 DC H2' H 1 2.05 . . . . . . . . . . . 4409 1 7 . 1 1 1 1 DC H2'' H 1 2.46 . . . . . . . . . . . 4409 1 8 . 1 1 1 1 DC H3' H 1 4.76 . . . . . . . . . . . 4409 1 9 . 1 1 1 1 DC H4' H 1 4.12 . . . . . . . . . . . 4409 1 10 . 1 1 2 2 DG H1 H 1 13.16 . . . . . . . . . . . 4409 1 11 . 1 1 2 2 DG H8 H 1 8.01 . . . . . . . . . . . 4409 1 12 . 1 1 2 2 DG H1' H 1 5.93 . . . . . . . . . . . 4409 1 13 . 1 1 2 2 DG H2' H 1 2.76 . . . . . . . . . . . 4409 1 14 . 1 1 2 2 DG H2'' H 1 2.76 . . . . . . . . . . . 4409 1 15 . 1 1 2 2 DG H3' H 1 5.03 . . . . . . . . . . . 4409 1 16 . 1 1 2 2 DG H4' H 1 4.42 . . . . . . . . . . . 4409 1 17 . 1 1 3 3 DC H41 H 1 8.41 . . . . . . . . . . . 4409 1 18 . 1 1 3 3 DC H42 H 1 6.66 . . . . . . . . . . . 4409 1 19 . 1 1 3 3 DC H5 H 1 5.48 . . . . . . . . . . . 4409 1 20 . 1 1 3 3 DC H6 H 1 7.40 . . . . . . . . . . . 4409 1 21 . 1 1 3 3 DC H1' H 1 5.73 . . . . . . . . . . . 4409 1 22 . 1 1 3 3 DC H2' H 1 2.14 . . . . . . . . . . . 4409 1 23 . 1 1 3 3 DC H2'' H 1 2.45 . . . . . . . . . . . 4409 1 24 . 1 1 3 3 DC H3' H 1 4.89 . . . . . . . . . . . 4409 1 25 . 1 1 3 3 DC H4' H 1 4.28 . . . . . . . . . . . 4409 1 26 . 1 1 4 4 DA H2 H 1 7.83 . . . . . . . . . . . 4409 1 27 . 1 1 4 4 DA H8 H 1 8.36 . . . . . . . . . . . 4409 1 28 . 1 1 4 4 DA H1' H 1 6.35 . . . . . . . . . . . 4409 1 29 . 1 1 4 4 DA H2' H 1 2.78 . . . . . . . . . . . 4409 1 30 . 1 1 4 4 DA H2'' H 1 2.88 . . . . . . . . . . . 4409 1 31 . 1 1 4 4 DA H3' H 1 4.99 . . . . . . . . . . . 4409 1 32 . 1 1 4 4 DA H4' H 1 4.43 . . . . . . . . . . . 4409 1 33 . 1 1 5 5 64T H61 H 1 4.39 . . . . . . . . . . . 4409 1 34 . 1 1 5 5 64T H62 H 1 4.39 . . . . . . . . . . . 4409 1 35 . 1 1 5 5 64T H71 H 1 0.95 . . . . . . . . . . . 4409 1 36 . 1 1 5 5 64T H72 H 1 0.95 . . . . . . . . . . . 4409 1 37 . 1 1 5 5 64T H73 H 1 0.95 . . . . . . . . . . . 4409 1 38 . 1 1 5 5 64T H1' H 1 5.97 . . . . . . . . . . . 4409 1 39 . 1 1 5 5 64T H2' H 1 2.08 . . . . . . . . . . . 4409 1 40 . 1 1 5 5 64T H2'' H 1 2.45 . . . . . . . . . . . 4409 1 41 . 1 1 5 5 64T H3' H 1 4.43 . . . . . . . . . . . 4409 1 42 . 1 1 5 5 64T H4' H 1 4.00 . . . . . . . . . . . 4409 1 43 . 1 1 6 6 TA3 H6 H 1 4.75 . . . . . . . . . . . 4409 1 44 . 1 1 6 6 TA3 H71 H 1 1.78 . . . . . . . . . . . 4409 1 45 . 1 1 6 6 TA3 H72 H 1 1.78 . . . . . . . . . . . 4409 1 46 . 1 1 6 6 TA3 H73 H 1 1.78 . . . . . . . . . . . 4409 1 47 . 1 1 6 6 TA3 H1' H 1 5.31 . . . . . . . . . . . 4409 1 48 . 1 1 6 6 TA3 H2' H 1 2.08 . . . . . . . . . . . 4409 1 49 . 1 1 6 6 TA3 H2'' H 1 2.18 . . . . . . . . . . . 4409 1 50 . 1 1 6 6 TA3 H3' H 1 4.75 . . . . . . . . . . . 4409 1 51 . 1 1 6 6 TA3 H4' H 1 3.99 . . . . . . . . . . . 4409 1 52 . 1 1 7 7 DA H2 H 1 7.96 . . . . . . . . . . . 4409 1 53 . 1 1 7 7 DA H8 H 1 8.54 . . . . . . . . . . . 4409 1 54 . 1 1 7 7 DA H1' H 1 6.30 . . . . . . . . . . . 4409 1 55 . 1 1 7 7 DA H2' H 1 2.84 . . . . . . . . . . . 4409 1 56 . 1 1 7 7 DA H2'' H 1 2.95 . . . . . . . . . . . 4409 1 57 . 1 1 7 7 DA H3' H 1 5.07 . . . . . . . . . . . 4409 1 58 . 1 1 7 7 DA H4' H 1 4.48 . . . . . . . . . . . 4409 1 59 . 1 1 8 8 DC H41 H 1 8.32 . . . . . . . . . . . 4409 1 60 . 1 1 8 8 DC H42 H 1 6.82 . . . . . . . . . . . 4409 1 61 . 1 1 8 8 DC H5 H 1 5.40 . . . . . . . . . . . 4409 1 62 . 1 1 8 8 DC H6 H 1 7.36 . . . . . . . . . . . 4409 1 63 . 1 1 8 8 DC H1' H 1 5.63 . . . . . . . . . . . 4409 1 64 . 1 1 8 8 DC H2' H 1 2.03 . . . . . . . . . . . 4409 1 65 . 1 1 8 8 DC H2'' H 1 2.37 . . . . . . . . . . . 4409 1 66 . 1 1 8 8 DC H3' H 1 4.87 . . . . . . . . . . . 4409 1 67 . 1 1 8 8 DC H4' H 1 4.19 . . . . . . . . . . . 4409 1 68 . 1 1 9 9 DG H1 H 1 13.14 . . . . . . . . . . . 4409 1 69 . 1 1 9 9 DG H8 H 1 7.92 . . . . . . . . . . . 4409 1 70 . 1 1 9 9 DG H1' H 1 6.00 . . . . . . . . . . . 4409 1 71 . 1 1 9 9 DG H2' H 1 2.63 . . . . . . . . . . . 4409 1 72 . 1 1 9 9 DG H2'' H 1 2.77 . . . . . . . . . . . 4409 1 73 . 1 1 9 9 DG H3' H 1 5.02 . . . . . . . . . . . 4409 1 74 . 1 1 9 9 DG H4' H 1 4.42 . . . . . . . . . . . 4409 1 75 . 1 1 10 10 DC H41 H 1 8.33 . . . . . . . . . . . 4409 1 76 . 1 1 10 10 DC H42 H 1 6.72 . . . . . . . . . . . 4409 1 77 . 1 1 10 10 DC H5 H 1 5.34 . . . . . . . . . . . 4409 1 78 . 1 1 10 10 DC H6 H 1 7.42 . . . . . . . . . . . 4409 1 79 . 1 1 10 10 DC H1' H 1 6.19 . . . . . . . . . . . 4409 1 80 . 1 1 10 10 DC H2' H 1 2.25 . . . . . . . . . . . 4409 1 81 . 1 1 10 10 DC H2'' H 1 2.66 . . . . . . . . . . . 4409 1 82 . 1 1 10 10 DC H3' H 1 4.56 . . . . . . . . . . . 4409 1 83 . 1 1 10 10 DC H4' H 1 4.06 . . . . . . . . . . . 4409 1 stop_ save_ save_chem_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_2 _Assigned_chem_shift_list.Entry_ID 4409 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 'chemical shift assignment for strand 2' _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 $sample_1 . 4409 2 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 . 2 2 1 1 DG H1 H 1 13.10 . . . . . . . . . . . 4409 2 2 . 2 2 1 1 DG H8 H 1 8.03 . . . . . . . . . . . 4409 2 3 . 2 2 1 1 DG H1' H 1 6.03 . . . . . . . . . . . 4409 2 4 . 2 2 1 1 DG H2' H 1 2.71 . . . . . . . . . . . 4409 2 5 . 2 2 1 1 DG H2'' H 1 2.84 . . . . . . . . . . . 4409 2 6 . 2 2 1 1 DG H3' H 1 4.92 . . . . . . . . . . . 4409 2 7 . 2 2 1 1 DG H4' H 1 4.34 . . . . . . . . . . . 4409 2 8 . 2 2 2 2 DC H41 H 1 8.52 . . . . . . . . . . . 4409 2 9 . 2 2 2 2 DC H42 H 1 6.69 . . . . . . . . . . . 4409 2 10 . 2 2 2 2 DC H5 H 1 5.43 . . . . . . . . . . . 4409 2 11 . 2 2 2 2 DC H6 H 1 7.48 . . . . . . . . . . . 4409 2 12 . 2 2 2 2 DC H1' H 1 5.81 . . . . . . . . . . . 4409 2 13 . 2 2 2 2 DC H2' H 1 2.23 . . . . . . . . . . . 4409 2 14 . 2 2 2 2 DC H2'' H 1 2.52 . . . . . . . . . . . 4409 2 15 . 2 2 2 2 DC H3' H 1 4.96 . . . . . . . . . . . 4409 2 16 . 2 2 2 2 DC H4' H 1 4.26 . . . . . . . . . . . 4409 2 17 . 2 2 3 3 DG H1 H 1 12.97 . . . . . . . . . . . 4409 2 18 . 2 2 3 3 DG H8 H 1 8.02 . . . . . . . . . . . 4409 2 19 . 2 2 3 3 DG H1' H 1 6.02 . . . . . . . . . . . 4409 2 20 . 2 2 3 3 DG H2' H 1 2.69 . . . . . . . . . . . 4409 2 21 . 2 2 3 3 DG H2'' H 1 2.82 . . . . . . . . . . . 4409 2 22 . 2 2 3 3 DG H3' H 1 5.05 . . . . . . . . . . . 4409 2 23 . 2 2 3 3 DG H4' H 1 4.44 . . . . . . . . . . . 4409 2 24 . 2 2 4 4 DT H3 H 1 13.79 . . . . . . . . . . . 4409 2 25 . 2 2 4 4 DT H6 H 1 7.10 . . . . . . . . . . . 4409 2 26 . 2 2 4 4 DT H71 H 1 1.52 . . . . . . . . . . . 4409 2 27 . 2 2 4 4 DT H72 H 1 1.52 . . . . . . . . . . . 4409 2 28 . 2 2 4 4 DT H73 H 1 1.52 . . . . . . . . . . . 4409 2 29 . 2 2 4 4 DT H1' H 1 5.94 . . . . . . . . . . . 4409 2 30 . 2 2 4 4 DT H2' H 1 1.85 . . . . . . . . . . . 4409 2 31 . 2 2 4 4 DT H2'' H 1 2.37 . . . . . . . . . . . 4409 2 32 . 2 2 4 4 DT H3' H 1 4.87 . . . . . . . . . . . 4409 2 33 . 2 2 4 4 DT H4' H 1 4.26 . . . . . . . . . . . 4409 2 34 . 2 2 5 5 DG H1 H 1 10.24 . . . . . . . . . . . 4409 2 35 . 2 2 5 5 DG H8 H 1 7.92 . . . . . . . . . . . 4409 2 36 . 2 2 5 5 DG H1' H 1 5.44 . . . . . . . . . . . 4409 2 37 . 2 2 5 5 DG H2' H 1 2.31 . . . . . . . . . . . 4409 2 38 . 2 2 5 5 DG H2'' H 1 2.44 . . . . . . . . . . . 4409 2 39 . 2 2 5 5 DG H3' H 1 5.00 . . . . . . . . . . . 4409 2 40 . 2 2 5 5 DG H4' H 1 4.17 . . . . . . . . . . . 4409 2 41 . 2 2 6 6 DA H2 H 1 7.69 . . . . . . . . . . . 4409 2 42 . 2 2 6 6 DA H8 H 1 8.29 . . . . . . . . . . . 4409 2 43 . 2 2 6 6 DA H1' H 1 6.13 . . . . . . . . . . . 4409 2 44 . 2 2 6 6 DA H2' H 1 2.71 . . . . . . . . . . . 4409 2 45 . 2 2 6 6 DA H2'' H 1 2.77 . . . . . . . . . . . 4409 2 46 . 2 2 6 6 DA H3' H 1 5.01 . . . . . . . . . . . 4409 2 47 . 2 2 6 6 DA H4' H 1 4.38 . . . . . . . . . . . 4409 2 48 . 2 2 7 7 DT H3 H 1 13.44 . . . . . . . . . . . 4409 2 49 . 2 2 7 7 DT H6 H 1 7.21 . . . . . . . . . . . 4409 2 50 . 2 2 7 7 DT H71 H 1 1.35 . . . . . . . . . . . 4409 2 51 . 2 2 7 7 DT H72 H 1 1.35 . . . . . . . . . . . 4409 2 52 . 2 2 7 7 DT H73 H 1 1.35 . . . . . . . . . . . 4409 2 53 . 2 2 7 7 DT H1' H 1 5.74 . . . . . . . . . . . 4409 2 54 . 2 2 7 7 DT H2' H 1 2.19 . . . . . . . . . . . 4409 2 55 . 2 2 7 7 DT H2'' H 1 2.40 . . . . . . . . . . . 4409 2 56 . 2 2 7 7 DT H3' H 1 4.89 . . . . . . . . . . . 4409 2 57 . 2 2 7 7 DT H4' H 1 4.16 . . . . . . . . . . . 4409 2 58 . 2 2 8 8 DG H1 H 1 12.74 . . . . . . . . . . . 4409 2 59 . 2 2 8 8 DG H8 H 1 7.95 . . . . . . . . . . . 4409 2 60 . 2 2 8 8 DG H1' H 1 5.95 . . . . . . . . . . . 4409 2 61 . 2 2 8 8 DG H2' H 1 2.70 . . . . . . . . . . . 4409 2 62 . 2 2 8 8 DG H2'' H 1 2.73 . . . . . . . . . . . 4409 2 63 . 2 2 8 8 DG H3' H 1 5.03 . . . . . . . . . . . 4409 2 64 . 2 2 8 8 DG H4' H 1 4.43 . . . . . . . . . . . 4409 2 65 . 2 2 9 9 DC H41 H 1 8.52 . . . . . . . . . . . 4409 2 66 . 2 2 9 9 DC H42 H 1 6.74 . . . . . . . . . . . 4409 2 67 . 2 2 9 9 DC H5 H 1 5.48 . . . . . . . . . . . 4409 2 68 . 2 2 9 9 DC H6 H 1 7.43 . . . . . . . . . . . 4409 2 69 . 2 2 9 9 DC H1' H 1 5.85 . . . . . . . . . . . 4409 2 70 . 2 2 9 9 DC H2' H 1 2.01 . . . . . . . . . . . 4409 2 71 . 2 2 9 9 DC H2'' H 1 2.42 . . . . . . . . . . . 4409 2 72 . 2 2 9 9 DC H3' H 1 4.90 . . . . . . . . . . . 4409 2 73 . 2 2 9 9 DC H4' H 1 4.26 . . . . . . . . . . . 4409 2 74 . 2 2 10 10 DG H1 H 1 13.25 . . . . . . . . . . . 4409 2 75 . 2 2 10 10 DG H8 H 1 8.02 . . . . . . . . . . . 4409 2 76 . 2 2 10 10 DG H1' H 1 6.21 . . . . . . . . . . . 4409 2 77 . 2 2 10 10 DG H2' H 1 2.42 . . . . . . . . . . . 4409 2 78 . 2 2 10 10 DG H2'' H 1 2.70 . . . . . . . . . . . 4409 2 79 . 2 2 10 10 DG H3' H 1 4.75 . . . . . . . . . . . 4409 2 80 . 2 2 10 10 DG H4' H 1 4.25 . . . . . . . . . . . 4409 2 stop_ save_