data_5993 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5993 _Entry.Title ; 1H shifts for the DNA duplex containing 5-hydroxy Uracil lesion ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-11-03 _Entry.Accession_date 2003-11-04 _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 Varatharasa Thiviyanathan . . . 5993 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5993 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 114 5993 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 . . 2010-07-19 . update BMRB 'update DNA residue label to two-letter code' 5993 2 . . 2005-03-01 . original author 'original release' 5993 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5993 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title '5-hydroxyuracil can form stable base pairs with all four bases in a DNA duplex' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue 3 _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 400 _Citation.Page_last 402 _Citation.Year 2005 _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 Varatharasa Thiviyanathan . . . 5993 1 2 Anoma Somasunderam . D. . 5993 1 3 David Volk . E. . 5993 1 4 David Gorenstein . G. . 5993 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'oxidized cytosines' 5993 1 'DNA damage' 5993 1 'hydroxy uracil' 5993 1 NEIL 5993 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DNA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DNA _Assembly.Entry_ID 5993 _Assembly.ID 1 _Assembly.Name 'DNA duplex' _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 duplex 5993 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 chain A' 1 $DNA . . . native . . 1 . . 5993 1 2 'DNA chain B' 1 $DNA . . . native . . 1 . . 5993 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'DNA duplex' system 5993 1 DNA abbreviation 5993 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA _Entity.Sf_category entity _Entity.Sf_framecode DNA _Entity.Entry_ID 5993 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA _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 CGCAAATTXGCG _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 12 _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 3647 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details '5OHU is the 5 hydroxy-2'deoxy Uracil' _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 common 5993 1 DNA abbreviation 5993 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 . 5993 1 2 . DG . 5993 1 3 . DC . 5993 1 4 . DA . 5993 1 5 . DA . 5993 1 6 . DA . 5993 1 7 . DT . 5993 1 8 . DT . 5993 1 9 . chem_comp_1 . 5993 1 10 . DG . 5993 1 11 . DC . 5993 1 12 . DG . 5993 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 5993 1 . DG 2 2 5993 1 . DC 3 3 5993 1 . DA 4 4 5993 1 . DA 5 5 5993 1 . DA 6 6 5993 1 . DT 7 7 5993 1 . DT 8 8 5993 1 . chem_comp_1 9 9 5993 1 . DG 10 10 5993 1 . DC 11 11 5993 1 . DG 12 12 5993 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5993 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5993 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 5993 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5993 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID 5993 _Chem_comp.ID 1 _Chem_comp.Provenance . _Chem_comp.Name 5-hydroxyuracil _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse099991 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9) _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C4 H4 N2 O3' _Chem_comp.Formula_weight 128.08616 _Chem_comp.Formula_mono_iso_wt_nat 128.0221920051 _Chem_comp.Formula_mono_iso_wt_13C 132.0356113563 _Chem_comp.Formula_mono_iso_wt_15N 130.0162617915 _Chem_comp.Formula_mono_iso_wt_13C_15N 134.0296811427 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'Isobarbituric acid' synonym 5993 1 5-Hydroxyuracil synonym 5993 1 2,4,5-Trihydroxypyrimidine synonym 5993 1 '2,4(1H,3H)-Pyrimidinedione, 5-hydroxy-' synonym 5993 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 5-hydroxy-1H-pyrimidine-2,4-dione PUBCHEM_IUPAC_NAME 5993 1 5-hydroxyuracil PUBCHEM_IUPAC_TRADITIONAL_NAME 5993 1 5-hydroxy-1H-pyrimidine-2,4-dione PUBCHEM_IUPAC_OPENEYE_NAME 5993 1 5-hydroxy-1H-pyrimidine-2,4-dione PUBCHEM_IUPAC_CAS_NAME 5993 1 5-oxidanyl-1H-pyrimidine-2,4-dione PUBCHEM_IUPAC_SYSTEMATIC_NAME 5993 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical C1=C(C(=O)NC(=O)N1)O 5993 1 Isomeric C1=C(C(=O)NC(=O)N1)O 5993 1 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 O1 . . . . O . . . . . . . . . . . . 2.0000 1.0000 . . . . . . . . . . . 5993 1 O2 . . . . O . . . . . . . . . . . . 2.0000 -1.0000 . . . . . . . . . . . 5993 1 O3 . . . . O . . . . . . . . . . . . 5.4641 -1.0000 . . . . . . . . . . . 5993 1 N4 . . . . N . . . . . . . . . . . . 3.7320 -1.0000 . . . . . . . . . . . 5993 1 N5 . . . . N . . . . . . . . . . . . 4.5981 0.5000 . . . . . . . . . . . 5993 1 C6 . . . . C . . . . . . . . . . . . 2.8660 0.5000 . . . . . . . . . . . 5993 1 C7 . . . . C . . . . . . . . . . . . 2.8660 -0.5000 . . . . . . . . . . . 5993 1 C8 . . . . C . . . . . . . . . . . . 3.7320 1.0000 . . . . . . . . . . . 5993 1 C9 . . . . C . . . . . . . . . . . . 4.5981 -0.5000 . . . . . . . . . . . 5993 1 H10 . . . . H . . . . . . . . . . . . 3.7320 1.6200 . . . . . . . . . . . 5993 1 H11 . . . . H . . . . . . . . . . . . 3.7320 -1.6200 . . . . . . . . . . . 5993 1 H12 . . . . H . . . . . . . . . . . . 5.1350 0.8100 . . . . . . . . . . . 5993 1 H13 . . . . H . . . . . . . . . . . . 2.0000 1.6200 . . . . . . . . . . . 5993 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 . 5993 1 O2 O2 . 5993 1 O3 O3 . 5993 1 N4 N4 . 5993 1 N5 N5 . 5993 1 C6 C6 . 5993 1 C7 C7 . 5993 1 C8 C8 . 5993 1 C9 C9 . 5993 1 H10 H10 . 5993 1 H11 H11 . 5993 1 H12 H12 . 5993 1 H13 H13 . 5993 1 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 covalent SING O1 C6 . . . . 5993 1 2 covalent SING O1 H13 . . . . 5993 1 3 covalent DOUB O2 C7 . . . . 5993 1 4 covalent DOUB O3 C9 . . . . 5993 1 5 covalent SING N4 C7 . . . . 5993 1 6 covalent SING N4 C9 . . . . 5993 1 7 covalent SING N4 H11 . . . . 5993 1 8 covalent SING N5 C8 . . . . 5993 1 9 covalent SING N5 C9 . . . . 5993 1 10 covalent SING N5 H12 . . . . 5993 1 11 covalent SING C6 C7 . . . . 5993 1 12 covalent DOUB C6 C8 . . . . 5993 1 13 covalent SING C8 H10 . . . . 5993 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes PubChem 73268 cid . 5-hydroxyuracil . 'matching entry' . 5993 1 no PubChem 24895907 sid . 5-hydroxyuracil . 'matching entry' . 5993 1 no PubChem 10403053 sid . 5-hydroxyuracil . 'matching entry' . 5993 1 no Sigma-Aldrich I0627_SIGMA . . 5-hydroxyuracil . 'matching entry' . 5993 1 no NIST 120222285 . . 5-hydroxyuracil . 'matching entry' . 5993 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $entry_citation 5993 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5993 _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 . . . 1 $DNA . . 0.6 0.6 0.8 mM . . . . 5993 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 5993 _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 6.8 0.1 n/a 5993 1 temperature 298 1 K 5993 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5993 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data processing' 5993 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5993 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5993 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _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 5993 _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_1 Varian UnityPlus . 750 . . . 5993 1 2 NMR_spectrometer_2 Varian UnityPlus . 600 . . . 5993 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 5993 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5993 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5993 1 3 '31P HETCOR' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5993 1 4 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5993 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5993 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5993 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5993 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '31P HETCOR' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5993 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name DQF-COSY _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 $VNMR _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 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5993 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5993 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode set_1 _Assigned_chem_shift_list.Entry_ID 5993 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . _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 . 5993 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 H5 H 1 5.86 0.01 . 1 . . . . . . . . 5993 1 2 . 1 1 1 1 DC H6 H 1 7.60 0.01 . 1 . . . . . . . . 5993 1 3 . 1 1 1 1 DC H1' H 1 5.69 0.01 . 1 . . . . . . . . 5993 1 4 . 1 1 1 1 DC H2' H 1 1.92 0.01 . 1 . . . . . . . . 5993 1 5 . 1 1 1 1 DC H2'' H 1 2.35 0.01 . 1 . . . . . . . . 5993 1 6 . 1 1 1 1 DC H3' H 1 4.64 0.01 . 1 . . . . . . . . 5993 1 7 . 1 1 1 1 DC H4' H 1 4.01 0.01 . 1 . . . . . . . . 5993 1 8 . 1 1 1 1 DC H5' H 1 3.66 0.01 . 2 . . . . . . . . 5993 1 9 . 1 1 1 1 DC H5'' H 1 3.68 0.01 . 2 . . . . . . . . 5993 1 10 . 1 1 2 2 DG H1 H 1 13.01 0.01 . 1 . . . . . . . . 5993 1 11 . 1 1 2 2 DG H8 H 1 7.90 0.01 . 1 . . . . . . . . 5993 1 12 . 1 1 2 2 DG H1' H 1 5.78 0.01 . 1 . . . . . . . . 5993 1 13 . 1 1 2 2 DG H2' H 1 2.56 0.01 . 1 . . . . . . . . 5993 1 14 . 1 1 2 2 DG H2'' H 1 2.61 0.01 . 1 . . . . . . . . 5993 1 15 . 1 1 2 2 DG H3' H 1 4.90 0.01 . 1 . . . . . . . . 5993 1 16 . 1 1 2 2 DG H4' H 1 4.27 0.01 . 1 . . . . . . . . 5993 1 17 . 1 1 2 2 DG H5' H 1 4.00 0.01 . 2 . . . . . . . . 5993 1 18 . 1 1 2 2 DG H5'' H 1 3.91 0.01 . 2 . . . . . . . . 5993 1 19 . 1 1 3 3 DC H41 H 1 8.30 0.01 . 2 . . . . . . . . 5993 1 20 . 1 1 3 3 DC H42 H 1 6.53 0.01 . 2 . . . . . . . . 5993 1 21 . 1 1 3 3 DC H5 H 1 5.37 0.01 . 1 . . . . . . . . 5993 1 22 . 1 1 3 3 DC H6 H 1 7.30 0.01 . 1 . . . . . . . . 5993 1 23 . 1 1 3 3 DC H1' H 1 5.27 0.01 . 1 . . . . . . . . 5993 1 24 . 1 1 3 3 DC H2' H 1 1.81 0.01 . 1 . . . . . . . . 5993 1 25 . 1 1 3 3 DC H2'' H 1 2.14 0.01 . 1 . . . . . . . . 5993 1 26 . 1 1 3 3 DC H3' H 1 4.72 0.01 . 1 . . . . . . . . 5993 1 27 . 1 1 3 3 DC H4' H 1 4.04 0.01 . 1 . . . . . . . . 5993 1 28 . 1 1 3 3 DC H5' H 1 4.02 0.01 . 2 . . . . . . . . 5993 1 29 . 1 1 4 4 DA H2 H 1 7.06 0.01 . 1 . . . . . . . . 5993 1 30 . 1 1 4 4 DA H61 H 1 7.58 0.01 . 2 . . . . . . . . 5993 1 31 . 1 1 4 4 DA H62 H 1 5.97 0.01 . 2 . . . . . . . . 5993 1 32 . 1 1 4 4 DA H2' H 1 2.70 0.01 . 1 . . . . . . . . 5993 1 33 . 1 1 4 4 DA H2'' H 1 2.85 0.01 . 1 . . . . . . . . 5993 1 34 . 1 1 4 4 DA H3' H 1 4.98 0.01 . 1 . . . . . . . . 5993 1 35 . 1 1 4 4 DA H4' H 1 4.34 0.01 . 1 . . . . . . . . 5993 1 36 . 1 1 4 4 DA H5' H 1 4.05 0.01 . 2 . . . . . . . . 5993 1 37 . 1 1 4 4 DA H5'' H 1 3.94 0.01 . 2 . . . . . . . . 5993 1 38 . 1 1 5 5 DA H2 H 1 6.87 0.01 . 1 . . . . . . . . 5993 1 39 . 1 1 5 5 DA H61 H 1 7.21 0.01 . 2 . . . . . . . . 5993 1 40 . 1 1 5 5 DA H62 H 1 5.96 0.01 . 2 . . . . . . . . 5993 1 41 . 1 1 5 5 DA H8 H 1 8.06 0.01 . 1 . . . . . . . . 5993 1 42 . 1 1 5 5 DA H1' H 1 5.86 0.01 . 1 . . . . . . . . 5993 1 43 . 1 1 5 5 DA H2' H 1 2.60 0.01 . 1 . . . . . . . . 5993 1 44 . 1 1 5 5 DA H2'' H 1 2.89 0.01 . 1 . . . . . . . . 5993 1 45 . 1 1 5 5 DA H3' H 1 5.00 0.01 . 1 . . . . . . . . 5993 1 46 . 1 1 5 5 DA H4' H 1 4.42 0.01 . 1 . . . . . . . . 5993 1 47 . 1 1 5 5 DA H5' H 1 4.17 0.01 . 2 . . . . . . . . 5993 1 48 . 1 1 5 5 DA H5'' H 1 4.08 0.01 . 2 . . . . . . . . 5993 1 49 . 1 1 6 6 DA H2 H 1 7.50 0.01 . 1 . . . . . . . . 5993 1 50 . 1 1 6 6 DA H61 H 1 6.92 0.01 . 2 . . . . . . . . 5993 1 51 . 1 1 6 6 DA H62 H 1 6.04 0.01 . 2 . . . . . . . . 5993 1 52 . 1 1 6 6 DA H8 H 1 8.05 0.01 . 1 . . . . . . . . 5993 1 53 . 1 1 6 6 DA H1' H 1 6.08 0.01 . 1 . . . . . . . . 5993 1 54 . 1 1 6 6 DA H2' H 1 2.48 0.01 . 1 . . . . . . . . 5993 1 55 . 1 1 6 6 DA H2'' H 1 2.91 0.01 . 1 . . . . . . . . 5993 1 56 . 1 1 6 6 DA H3' H 1 4.95 0.01 . 1 . . . . . . . . 5993 1 57 . 1 1 6 6 DA H4' H 1 4.40 0.01 . 1 . . . . . . . . 5993 1 58 . 1 1 6 6 DA H5' H 1 4.25 0.01 . 2 . . . . . . . . 5993 1 59 . 1 1 6 6 DA H5'' H 1 4.19 0.01 . 2 . . . . . . . . 5993 1 60 . 1 1 7 7 DT H3 H 1 13.71 0.01 . 1 . . . . . . . . 5993 1 61 . 1 1 7 7 DT H6 H 1 7.10 0.01 . 1 . . . . . . . . 5993 1 62 . 1 1 7 7 DT H71 H 1 1.19 0.01 . 1 . . . . . . . . 5993 1 63 . 1 1 7 7 DT H72 H 1 1.19 0.01 . 1 . . . . . . . . 5993 1 64 . 1 1 7 7 DT H73 H 1 1.19 0.01 . 1 . . . . . . . . 5993 1 65 . 1 1 7 7 DT H1' H 1 5.88 0.01 . 1 . . . . . . . . 5993 1 66 . 1 1 7 7 DT H2' H 1 1.97 0.01 . 2 . . . . . . . . 5993 1 67 . 1 1 7 7 DT H2'' H 1 2.54 0.01 . 2 . . . . . . . . 5993 1 68 . 1 1 7 7 DT H3' H 1 4.80 0.01 . 1 . . . . . . . . 5993 1 69 . 1 1 7 7 DT H4' H 1 4.32 0.01 . 1 . . . . . . . . 5993 1 70 . 1 1 7 7 DT H5' H 1 4.17 0.01 . 2 . . . . . . . . 5993 1 71 . 1 1 7 7 DT H5'' H 1 4.09 0.01 . 2 . . . . . . . . 5993 1 72 . 1 1 8 8 DT H3 H 1 13.86 0.01 . 1 . . . . . . . . 5993 1 73 . 1 1 8 8 DT H6 H 1 7.31 0.01 . 1 . . . . . . . . 5993 1 74 . 1 1 8 8 DT H71 H 1 1.46 0.01 . 1 . . . . . . . . 5993 1 75 . 1 1 8 8 DT H72 H 1 1.46 0.01 . 1 . . . . . . . . 5993 1 76 . 1 1 8 8 DT H73 H 1 1.46 0.01 . 1 . . . . . . . . 5993 1 77 . 1 1 8 8 DT H1' H 1 6.09 0.01 . 1 . . . . . . . . 5993 1 78 . 1 1 8 8 DT H2' H 1 2.22 0.01 . 1 . . . . . . . . 5993 1 79 . 1 1 8 8 DT H2'' H 1 2.60 0.01 . 1 . . . . . . . . 5993 1 80 . 1 1 8 8 DT H3' H 1 4.89 0.01 . 1 . . . . . . . . 5993 1 81 . 1 1 8 8 DT H4' H 1 4.22 0.01 . 1 . . . . . . . . 5993 1 82 . 1 1 8 8 DT H5' H 1 4.09 0.01 . 2 . . . . . . . . 5993 1 83 . 1 1 8 8 DT H5'' H 1 3.97 0.01 . 2 . . . . . . . . 5993 1 84 . 1 1 9 9 chem_comp_1 H3 H 1 13.90 0.01 . 1 . . . . . . . . 5993 1 85 . 1 1 9 9 chem_comp_1 H6 H 1 6.88 0.01 . 1 . . . . . . . . 5993 1 86 . 1 1 9 9 chem_comp_1 H1' H 1 5.90 0.01 . 1 . . . . . . . . 5993 1 87 . 1 1 9 9 chem_comp_1 H2' H 1 1.99 0.01 . 1 . . . . . . . . 5993 1 88 . 1 1 9 9 chem_comp_1 H2'' H 1 2.45 0.01 . 1 . . . . . . . . 5993 1 89 . 1 1 9 9 chem_comp_1 H3' H 1 4.87 0.01 . 1 . . . . . . . . 5993 1 90 . 1 1 9 9 chem_comp_1 H4' H 1 4.16 0.01 . 1 . . . . . . . . 5993 1 91 . 1 1 9 9 chem_comp_1 H5' H 1 4.06 0.01 . 2 . . . . . . . . 5993 1 92 . 1 1 10 10 DG H1 H 1 12.67 0.01 . 1 . . . . . . . . 5993 1 93 . 1 1 10 10 DG H8 H 1 7.92 0.01 . 1 . . . . . . . . 5993 1 94 . 1 1 10 10 DG H1' H 1 5.76 0.01 . 1 . . . . . . . . 5993 1 95 . 1 1 10 10 DG H2' H 1 2.60 0.01 . 1 . . . . . . . . 5993 1 96 . 1 1 10 10 DG H2'' H 1 2.60 0.01 . 1 . . . . . . . . 5993 1 97 . 1 1 10 10 DG H3' H 1 4.95 0.01 . 1 . . . . . . . . 5993 1 98 . 1 1 10 10 DG H4' H 1 4.34 0.01 . 1 . . . . . . . . 5993 1 99 . 1 1 10 10 DG H5' H 1 4.10 0.01 . 2 . . . . . . . . 5993 1 100 . 1 1 10 10 DG H5'' H 1 4.01 0.01 . 2 . . . . . . . . 5993 1 101 . 1 1 11 11 DC H41 H 1 8.42 0.01 . 2 . . . . . . . . 5993 1 102 . 1 1 11 11 DC H42 H 1 6.63 0.01 . 2 . . . . . . . . 5993 1 103 . 1 1 11 11 DC H5 H 1 5.37 0.01 . 1 . . . . . . . . 5993 1 104 . 1 1 11 11 DC H6 H 1 7.31 0.01 . 1 . . . . . . . . 5993 1 105 . 1 1 11 11 DC H1' H 1 5.67 0.01 . 1 . . . . . . . . 5993 1 106 . 1 1 11 11 DC H2' H 1 1.85 0.01 . 1 . . . . . . . . 5993 1 107 . 1 1 11 11 DC H2'' H 1 2.28 0.01 . 1 . . . . . . . . 5993 1 108 . 1 1 11 11 DC H3' H 1 4.75 0.01 . 1 . . . . . . . . 5993 1 109 . 1 1 11 11 DC H4' H 1 4.16 0.01 . 1 . . . . . . . . 5993 1 110 . 1 1 11 11 DC H5' H 1 4.11 0.01 . 2 . . . . . . . . 5993 1 111 . 1 1 11 11 DC H5'' H 1 4.04 0.01 . 2 . . . . . . . . 5993 1 112 . 1 1 12 12 DG H8 H 1 7.92 0.01 . 1 . . . . . . . . 5993 1 113 . 1 1 12 12 DG H1' H 1 6.12 0.01 . 1 . . . . . . . . 5993 1 114 . 1 1 12 12 DG H2' H 1 2.30 0.01 . 1 . . . . . . . . 5993 1 115 . 1 1 12 12 DG H2'' H 1 2.58 0.01 . 1 . . . . . . . . 5993 1 116 . 1 1 12 12 DG H3' H 1 4.62 0.01 . 1 . . . . . . . . 5993 1 117 . 1 1 12 12 DG H4' H 1 4.12 0.01 . 1 . . . . . . . . 5993 1 118 . 1 1 12 12 DG H5' H 1 4.02 0.01 . 1 . . . . . . . . 5993 1 stop_ save_