data_17562 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17562 _Entry.Title ; N2-dG:N2-dG interstrand cross-link induced by trans-4-hydroxynonenal ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-31 _Entry.Accession_date 2011-03-31 _Entry.Last_release_date 2012-04-02 _Entry.Original_release_date 2012-04-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Hai Huang . . . 17562 2 Ivan Kozekov . D. . 17562 3 Hao Wang . . . 17562 4 Albena Kozekova . . . 17562 5 Carmelo Rizzo . J. . 17562 6 Michael Stone . P. . 17562 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17562 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HNE . 17562 'interstrand cross-link' . 17562 trans-4-hydroxynonenal . 17562 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17562 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 150 17562 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-04-02 2011-03-31 original author . 17562 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LBI 'BMRB Entry Tracking System' 17562 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17562 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21916419 _Citation.Full_citation . _Citation.Title 'Formation of a N2-dG:N2-dG carbinolamine DNA cross-link by the trans-4-hydroxynonenal-derived (6S,8R,11S) 1,N2-dG adduct' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 133 _Citation.Journal_issue 40 _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 16101 _Citation.Page_last 16110 _Citation.Year 2011 _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 Hai Huang . . . 17562 1 2 Hao Wang . . . 17562 1 3 Albena Kozekova . . . 17562 1 4 Carmelo Rizzo . J. . 17562 1 5 Michael Stone . P. . 17562 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17562 _Assembly.ID 1 _Assembly.Name 'N2-dG:N2-dG interstrand cross-link induced by trans-4-hydroxynonenal' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DNA (5'-D(*GP*CP*TP*AP*GP*CP*GP*AP*GP*TP*CP*C)-3')' 1 $DNA_1 A . yes native no no . . . 17562 1 2 'DNA (5'-D(*GP*GP*AP*CP*TP*CP*GP*CP*TP*AP*GP*C)-3')' 2 $DNA_2 B . yes native no no . . . 17562 1 3 (2E,4R)-4-HYDROXYNON-2-ENAL 3 $HNE C . yes native no no . . . 17562 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_1 _Entity.Sf_category entity _Entity.Sf_framecode DNA_1 _Entity.Entry_ID 17562 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DNA (5'-D(*GP*CP*TP*AP*GP*CP*GP*AP*GP*TP*CP*C)-3')' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GCTAGCGAGTCC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3663.422 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 17562 1 2 . DC . 17562 1 3 . DT . 17562 1 4 . DA . 17562 1 5 . DG . 17562 1 6 . DC . 17562 1 7 . DG . 17562 1 8 . DA . 17562 1 9 . DG . 17562 1 10 . DT . 17562 1 11 . DC . 17562 1 12 . DC . 17562 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 . DG 1 1 17562 1 . DC 2 2 17562 1 . DT 3 3 17562 1 . DA 4 4 17562 1 . DG 5 5 17562 1 . DC 6 6 17562 1 . DG 7 7 17562 1 . DA 8 8 17562 1 . DG 9 9 17562 1 . DT 10 10 17562 1 . DC 11 11 17562 1 . DC 12 12 17562 1 stop_ save_ save_DNA_2 _Entity.Sf_category entity _Entity.Sf_framecode DNA_2 _Entity.Entry_ID 17562 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'DNA (5'-D(*GP*GP*AP*CP*TP*CP*GP*CP*TP*AP*GP*C)-3')' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GGACTCGCTAGC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3663.422 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 13 DG . 17562 2 2 14 DG . 17562 2 3 15 DA . 17562 2 4 16 DC . 17562 2 5 17 DT . 17562 2 6 18 DC . 17562 2 7 19 DG . 17562 2 8 20 DC . 17562 2 9 21 DT . 17562 2 10 22 DA . 17562 2 11 23 DG . 17562 2 12 24 DC . 17562 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 17562 2 . DG 2 2 17562 2 . DA 3 3 17562 2 . DC 4 4 17562 2 . DT 5 5 17562 2 . DC 6 6 17562 2 . DG 7 7 17562 2 . DC 8 8 17562 2 . DT 9 9 17562 2 . DA 10 10 17562 2 . DG 11 11 17562 2 . DC 12 12 17562 2 stop_ save_ save_HNE _Entity.Sf_category entity _Entity.Sf_framecode HNE _Entity.Entry_ID 17562 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name HNE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HNE _Entity.Nonpolymer_comp_label $chem_comp_HNE _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 156.224 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 25 HNE . 17562 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17562 _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_1 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17562 1 2 2 $DNA_2 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17562 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 17562 _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_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17562 1 2 2 $DNA_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17562 1 3 3 $HNE . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17562 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HNE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HNE _Chem_comp.Entry_ID 17562 _Chem_comp.ID HNE _Chem_comp.Provenance . _Chem_comp.Name (2E,4R)-4-HYDROXYNON-2-ENAL _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HNE _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2006-08-22 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HNE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H16 O2' _Chem_comp.Formula_weight 156.224 _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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2J3K _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Apr 27 10:49:25 2011 ; _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 CCCCCC(C=CC=O)O SMILES 'OpenEye OEToolkits' 1.5.0 17562 HNE CCCCC[C@H](C=CC=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17562 HNE CCCCC[C@@H](O)/C=C/C=O SMILES_CANONICAL CACTVS 3.341 17562 HNE CCCCC[CH](O)C=CC=O SMILES CACTVS 3.341 17562 HNE InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m1/s1 InChI InChI 1.02b 17562 HNE JVJFIQYAHPMBBX-VPIOIWJLBJ InChIKey InChI 1.02b 17562 HNE O=C/C=C/C(O)CCCCC SMILES ACDLabs 10.04 17562 HNE 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 (2E,4R)-4-hydroxynon-2-enal 'SYSTEMATIC NAME' ACDLabs 10.04 17562 HNE (4R)-4-hydroxynon-2-enal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17562 HNE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . 34.322 . 4.418 . 79.122 . 1.586 2.364 -0.270 1 . 17562 HNE C2 . C2 . . C . . N 0 . . . . no no . . . . 35.519 . 4.751 . 80.036 . 2.099 0.988 -0.128 2 . 17562 HNE C3 . C3 . . C . . N 0 . . . . no no . . . . 36.748 . 4.468 . 79.647 . 1.238 -0.006 0.122 3 . 17562 HNE C4 . C4 . . C . . R 0 . . . . no no . . . . 37.917 . 4.407 . 80.651 . 1.661 -1.439 0.283 4 . 17562 HNE C5 . C5 . . C . . N 0 . . . . no no . . . . 39.104 . 3.655 . 80.016 . 1.225 -2.038 1.627 5 . 17562 HNE C6 . C6 . . C . . N 0 . . . . no no . . . . 39.898 . 2.914 . 81.107 . 1.768 -1.267 2.834 6 . 17562 HNE C7 . C7 . . C . . N 0 . . . . no no . . . . 39.596 . 1.404 . 81.065 . 1.308 -1.843 4.177 7 . 17562 HNE C8 . C8 . . C . . N 0 . . . . no no . . . . 40.383 . 0.696 . 82.183 . 1.834 -1.063 5.383 8 . 17562 HNE C9 . C9 . . C . . N 0 . . . . no no . . . . 41.403 . -0.277 . 81.565 . 1.412 -1.714 6.691 9 . 17562 HNE O10 . O10 . . O . . N 0 . . . . no no . . . . 38.315 . 5.715 . 80.995 . 1.047 -2.210 -0.751 10 . 17562 HNE O11 . O11 . . O . . N 0 . . . . no no . . . . 33.189 . 4.451 . 79.547 . 2.328 3.312 -0.498 11 . 17562 HNE H2 . H2 . . H . . N 0 . . . . no no . . . . 35.348 . 5.227 . 81.016 . 3.166 0.826 -0.229 12 . 17562 HNE H3 . H3 . . H . . N 0 . . . . no no . . . . 36.944 . 4.271 . 78.580 . 0.175 0.203 0.216 13 . 17562 HNE H4 . H4 . . H . . N 0 . . . . no no . . . . 37.587 . 3.868 . 81.570 . 2.746 -1.552 0.171 14 . 17562 HNE H5C1 . H5C1 . . H . . N 0 . . . . no no . . . . 39.753 . 4.331 . 79.412 . 1.566 -3.080 1.674 15 . 17562 HNE H5C2 . H5C2 . . H . . N 0 . . . . no no . . . . 38.777 . 2.971 . 79.198 . 0.129 -2.086 1.665 16 . 17562 HNE H10 . H10 . . H . . N 0 . . . . no no . . . . 39.035 . 5.677 . 81.614 . 1.769 -2.616 -1.254 17 . 17562 HNE H6C1 . H6C1 . . H . . N 0 . . . . no no . . . . 39.713 . 3.345 . 82.118 . 2.865 -1.294 2.809 18 . 17562 HNE H6C2 . H6C2 . . H . . N 0 . . . . no no . . . . 40.992 . 3.120 . 81.035 . 1.475 -0.212 2.775 19 . 17562 HNE H7C1 . H7C1 . . H . . N 0 . . . . no no . . . . 39.796 . 0.961 . 80.062 . 0.213 -1.879 4.207 20 . 17562 HNE H7C2 . H7C2 . . H . . N 0 . . . . no no . . . . 38.503 . 1.190 . 81.117 . 1.660 -2.880 4.242 21 . 17562 HNE H8C1 . H8C1 . . H . . N 0 . . . . no no . . . . 39.710 . 0.190 . 82.914 . 1.457 -0.035 5.366 22 . 17562 HNE H8C2 . H8C2 . . H . . N 0 . . . . no no . . . . 40.864 . 1.420 . 82.881 . 2.928 -1.010 5.344 23 . 17562 HNE H9C1 . H9C1 . . H . . N 0 . . . . no no . . . . 41.973 . -0.790 . 82.375 . 0.322 -1.756 6.774 24 . 17562 HNE H9C2 . H9C2 . . H . . N 0 . . . . no no . . . . 42.076 . 0.229 . 80.834 . 1.803 -2.734 6.766 25 . 17562 HNE H9C3 . H9C3 . . H . . N 0 . . . . no no . . . . 40.922 . -1.001 . 80.867 . 1.796 -1.140 7.540 26 . 17562 HNE H1 . H1 . . H . . N 0 . . . . no no . . . . 34.497 . 4.152 . 78.090 . 0.497 2.494 -0.160 27 . 17562 HNE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 17562 HNE 2 . DOUB C1 O11 no N 2 . 17562 HNE 3 . SING C1 H1 no N 3 . 17562 HNE 4 . DOUB C2 C3 no N 4 . 17562 HNE 5 . SING C2 H2 no N 5 . 17562 HNE 6 . SING C3 C4 no N 6 . 17562 HNE 7 . SING C3 H3 no N 7 . 17562 HNE 8 . SING C4 C5 no N 8 . 17562 HNE 9 . SING C4 O10 no N 9 . 17562 HNE 10 . SING C4 H4 no N 10 . 17562 HNE 11 . SING C5 C6 no N 11 . 17562 HNE 12 . SING C5 H5C1 no N 12 . 17562 HNE 13 . SING C5 H5C2 no N 13 . 17562 HNE 14 . SING C6 C7 no N 14 . 17562 HNE 15 . SING C6 H6C1 no N 15 . 17562 HNE 16 . SING C6 H6C2 no N 16 . 17562 HNE 17 . SING C7 C8 no N 17 . 17562 HNE 18 . SING C7 H7C1 no N 18 . 17562 HNE 19 . SING C7 H7C2 no N 19 . 17562 HNE 20 . SING C8 C9 no N 20 . 17562 HNE 21 . SING C8 H8C1 no N 21 . 17562 HNE 22 . SING C8 H8C2 no N 22 . 17562 HNE 23 . SING C9 H9C1 no N 23 . 17562 HNE 24 . SING C9 H9C2 no N 24 . 17562 HNE 25 . SING C9 H9C3 no N 25 . 17562 HNE 26 . SING O10 H10 no N 26 . 17562 HNE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17562 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA_1 'natural abundance' . . 1 $DNA_1 . . 1 . . mM . . . . 17562 1 2 DNA_2 'natural abundance' . . 2 $DNA_2 . . 1 . . mM . . . . 17562 1 3 (2E,4R)-4-HYDROXYNON-2-ENAL 'natural abundance' . . 3 $HNE . . 1 . . mM . . . . 17562 1 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17562 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17562 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 17562 1 pH 7.3 . pH 17562 1 pressure 1 . atm 17562 1 temperature 298 . K 17562 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17562 _Software.ID 1 _Software.Name AMBER _Software.Version 10 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17562 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17562 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17562 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17562 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17562 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 17562 1 2 spectrometer_2 Bruker Avance . 800 . . . 17562 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 17562 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17562 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17562 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.733 internal direct 1.0 . . . . . . . . . 17562 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17562 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 17562 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 DG H1' H 1 5.912 . . . . . . . 1 DG H1' . 17562 1 2 . 1 1 1 1 DG H2' H 1 2.560 . . . . . . . 1 DG H2' . 17562 1 3 . 1 1 1 1 DG H2'' H 1 2.677 . . 2 . . . . 1 DG H2'' . 17562 1 4 . 1 1 1 1 DG H3' H 1 4.736 . . . . . . . 1 DG H3' . 17562 1 5 . 1 1 1 1 DG H5' H 1 3.628 . . . . . . . 1 DG H5' . 17562 1 6 . 1 1 1 1 DG H8 H 1 7.885 . . 1 . . . . 1 DG H8 . 17562 1 7 . 1 1 2 2 DC H1' H 1 5.954 . . . . . . . 2 DC H1' . 17562 1 8 . 1 1 2 2 DC H2' H 1 2.016 . . . . . . . 2 DC H2' . 17562 1 9 . 1 1 2 2 DC H2'' H 1 2.409 . . 2 . . . . 2 DC H2'' . 17562 1 10 . 1 1 2 2 DC H3' H 1 4.717 . . . . . . . 2 DC H3' . 17562 1 11 . 1 1 2 2 DC H5 H 1 5.286 . . 1 . . . . 2 DC H5 . 17562 1 12 . 1 1 2 2 DC H6 H 1 7.433 . . 1 . . . . 2 DC H6 . 17562 1 13 . 1 1 3 3 DT H1' H 1 5.429 . . . . . . . 3 DT H1' . 17562 1 14 . 1 1 3 3 DT H2' H 1 2.007 . . . . . . . 3 DT H2' . 17562 1 15 . 1 1 3 3 DT H2'' H 1 2.282 . . 2 . . . . 3 DT H2'' . 17562 1 16 . 1 1 3 3 DT H3' H 1 4.752 . . . . . . . 3 DT H3' . 17562 1 17 . 1 1 3 3 DT H6 H 1 7.302 . . 1 . . . . 3 DT H6 . 17562 1 18 . 1 1 3 3 DT H71 H 1 1.566 . . 1 . . . . 3 DT H7 . 17562 1 19 . 1 1 3 3 DT H72 H 1 1.566 . . 1 . . . . 3 DT H7 . 17562 1 20 . 1 1 3 3 DT H73 H 1 1.566 . . 1 . . . . 3 DT H7 . 17562 1 21 . 1 1 4 4 DA H1' H 1 5.874 . . . . . . . 4 DA H1' . 17562 1 22 . 1 1 4 4 DA H2' H 1 2.631 . . . . . . . 4 DA H2' . 17562 1 23 . 1 1 4 4 DA H2'' H 1 2.735 . . 2 . . . . 4 DA H2'' . 17562 1 24 . 1 1 4 4 DA H3' H 1 4.915 . . . . . . . 4 DA H3' . 17562 1 25 . 1 1 4 4 DA H8 H 1 8.111 . . 1 . . . . 4 DA H8 . 17562 1 26 . 1 1 5 5 DG H1' H 1 5.489 . . . . . . . 5 DG H1' . 17562 1 27 . 1 1 5 5 DG H2' H 1 2.346 . . . . . . . 5 DG H2' . 17562 1 28 . 1 1 5 5 DG H3' H 1 4.802 . . . . . . . 5 DG H3' . 17562 1 29 . 1 1 5 5 DG H8 H 1 7.577 . . 1 . . . . 5 DG H8 . 17562 1 30 . 1 1 6 6 DC H1' H 1 5.203 . . . . . . . 6 DC H1' . 17562 1 31 . 1 1 6 6 DC H2' H 1 1.426 . . . . . . . 6 DC H2' . 17562 1 32 . 1 1 6 6 DC H2'' H 1 1.534 . . 2 . . . . 6 DC H2'' . 17562 1 33 . 1 1 6 6 DC H3' H 1 4.530 . . . . . . . 6 DC H3' . 17562 1 34 . 1 1 6 6 DC H5 H 1 5.150 . . 1 . . . . 6 DC H5 . 17562 1 35 . 1 1 6 6 DC H6 H 1 7.097 . . 1 . . . . 6 DC H6 . 17562 1 36 . 1 1 7 7 DG H1' H 1 5.104 . . . . . . . 7 DG H1' . 17562 1 37 . 1 1 7 7 DG H2' H 1 2.623 . . . . . . . 7 DG H2' . 17562 1 38 . 1 1 7 7 DG H2'' H 1 2.690 . . 2 . . . . 7 DG H2'' . 17562 1 39 . 1 1 7 7 DG H3' H 1 4.828 . . . . . . . 7 DG H3' . 17562 1 40 . 1 1 7 7 DG H4' H 1 4.129 . . . . . . . 7 DG H4' . 17562 1 41 . 1 1 7 7 DG H8 H 1 7.690 . . 1 . . . . 7 DG H8 . 17562 1 42 . 1 1 8 8 DA H1' H 1 6.024 . . . . . . . 8 DA H1' . 17562 1 43 . 1 1 8 8 DA H2 H 1 7.513 . . 1 . . . . 8 DA H2 . 17562 1 44 . 1 1 8 8 DA H2' H 1 2.671 . . . . . . . 8 DA H2' . 17562 1 45 . 1 1 8 8 DA H2'' H 1 2.838 . . 2 . . . . 8 DA H2'' . 17562 1 46 . 1 1 8 8 DA H3' H 1 4.926 . . . . . . . 8 DA H3' . 17562 1 47 . 1 1 8 8 DA H4' H 1 4.269 . . . . . . . 8 DA H4' . 17562 1 48 . 1 1 8 8 DA H8 H 1 8.054 . . 1 . . . . 8 DA H8 . 17562 1 49 . 1 1 9 9 DG H1' H 1 5.636 . . . . . . . 9 DG H1' . 17562 1 50 . 1 1 9 9 DG H2' H 1 2.342 . . . . . . . 9 DG H2' . 17562 1 51 . 1 1 9 9 DG H2'' H 1 2.557 . . 2 . . . . 9 DG H2'' . 17562 1 52 . 1 1 9 9 DG H3' H 1 4.757 . . . . . . . 9 DG H3' . 17562 1 53 . 1 1 9 9 DG H4' H 1 4.211 . . . . . . . 9 DG H4' . 17562 1 54 . 1 1 9 9 DG H8 H 1 7.421 . . 1 . . . . 9 DG H8 . 17562 1 55 . 1 1 10 10 DT H1' H 1 5.875 . . . . . . . 10 DT H1' . 17562 1 56 . 1 1 10 10 DT H2' H 1 1.991 . . . . . . . 10 DT H2' . 17562 1 57 . 1 1 10 10 DT H2'' H 1 2.377 . . 2 . . . . 10 DT H2'' . 17562 1 58 . 1 1 10 10 DT H3' H 1 4.698 . . . . . . . 10 DT H3' . 17562 1 59 . 1 1 10 10 DT H6 H 1 7.062 . . 1 . . . . 10 DT H6 . 17562 1 60 . 1 1 10 10 DT H71 H 1 1.135 . . 1 . . . . 10 DT H7 . 17562 1 61 . 1 1 10 10 DT H72 H 1 1.135 . . 1 . . . . 10 DT H7 . 17562 1 62 . 1 1 10 10 DT H73 H 1 1.135 . . 1 . . . . 10 DT H7 . 17562 1 63 . 1 1 11 11 DC H1' H 1 5.963 . . . . . . . 11 DC H1' . 17562 1 64 . 1 1 11 11 DC H2' H 1 2.099 . . . . . . . 11 DC H2' . 17562 1 65 . 1 1 11 11 DC H2'' H 1 2.379 . . 2 . . . . 11 DC H2'' . 17562 1 66 . 1 1 11 11 DC H3' H 1 4.708 . . . . . . . 11 DC H3' . 17562 1 67 . 1 1 11 11 DC H5 H 1 5.582 . . 1 . . . . 11 DC H5 . 17562 1 68 . 1 1 11 11 DC H6 H 1 7.481 . . 1 . . . . 11 DC H6 . 17562 1 69 . 1 1 12 12 DC H1' H 1 6.144 . . . . . . . 12 DC H1' . 17562 1 70 . 1 1 12 12 DC H2' H 1 2.152 . . . . . . . 12 DC H2' . 17562 1 71 . 1 1 12 12 DC H3' H 1 4.446 . . . . . . . 12 DC H3' . 17562 1 72 . 1 1 12 12 DC H5 H 1 5.715 . . 1 . . . . 12 DC H5 . 17562 1 73 . 1 1 12 12 DC H6 H 1 7.581 . . 1 . . . . 12 DC H6 . 17562 1 74 . 2 2 1 1 DG H1' H 1 5.527 . . . . . . B 13 DG H1' . 17562 1 75 . 2 2 1 1 DG H2' H 1 2.353 . . . . . . B 13 DG H2' . 17562 1 76 . 2 2 1 1 DG H2'' H 1 2.541 . . 2 . . . B 13 DG H2'' . 17562 1 77 . 2 2 1 1 DG H3' H 1 4.698 . . . . . . B 13 DG H3' . 17562 1 78 . 2 2 1 1 DG H5' H 1 3.534 . . . . . . B 13 DG H5' . 17562 1 79 . 2 2 1 1 DG H8 H 1 7.726 . . 1 . . . B 13 DG H8 . 17562 1 80 . 2 2 2 2 DG H1' H 1 5.461 . . . . . . B 14 DG H1' . 17562 1 81 . 2 2 2 2 DG H2' H 1 2.575 . . . . . . B 14 DG H2' . 17562 1 82 . 2 2 2 2 DG H2'' H 1 2.664 . . 2 . . . B 14 DG H2'' . 17562 1 83 . 2 2 2 2 DG H3' H 1 4.903 . . . . . . B 14 DG H3' . 17562 1 84 . 2 2 2 2 DG H8 H 1 7.740 . . 1 . . . B 14 DG H8 . 17562 1 85 . 2 2 3 3 DA H1' H 1 6.147 . . . . . . B 15 DA H1' . 17562 1 86 . 2 2 3 3 DA H2 H 1 7.800 . . 1 . . . B 15 DA H2 . 17562 1 87 . 2 2 3 3 DA H2' H 1 2.606 . . . . . . B 15 DA H2' . 17562 1 88 . 2 2 3 3 DA H2'' H 1 2.792 . . 2 . . . B 15 DA H2'' . 17562 1 89 . 2 2 3 3 DA H3' H 1 4.941 . . . . . . B 15 DA H3' . 17562 1 90 . 2 2 3 3 DA H8 H 1 8.108 . . 1 . . . B 15 DA H8 . 17562 1 91 . 2 2 4 4 DC H1' H 1 5.705 . . . . . . B 16 DC H1' . 17562 1 92 . 2 2 4 4 DC H2' H 1 1.809 . . . . . . B 16 DC H2' . 17562 1 93 . 2 2 4 4 DC H2'' H 1 2.310 . . 2 . . . B 16 DC H2'' . 17562 1 94 . 2 2 4 4 DC H3' H 1 4.566 . . . . . . B 16 DC H3' . 17562 1 95 . 2 2 4 4 DC H5 H 1 5.130 . . 1 . . . B 16 DC H5 . 17562 1 96 . 2 2 4 4 DC H6 H 1 7.190 . . 1 . . . B 16 DC H6 . 17562 1 97 . 2 2 5 5 DT H1' H 1 5.866 . . . . . . B 17 DT H1' . 17562 1 98 . 2 2 5 5 DT H2' H 1 1.926 . . . . . . B 17 DT H2' . 17562 1 99 . 2 2 5 5 DT H2'' H 1 2.104 . . 2 . . . B 17 DT H2'' . 17562 1 100 . 2 2 5 5 DT H3' H 1 4.693 . . . . . . B 17 DT H3' . 17562 1 101 . 2 2 5 5 DT H6 H 1 7.210 . . 1 . . . B 17 DT H6 . 17562 1 102 . 2 2 5 5 DT H71 H 1 1.377 . . 1 . . . . 17 DT H7 . 17562 1 103 . 2 2 5 5 DT H72 H 1 1.377 . . 1 . . . . 17 DT H7 . 17562 1 104 . 2 2 5 5 DT H73 H 1 1.377 . . 1 . . . . 17 DT H7 . 17562 1 105 . 2 2 6 6 DC H1' H 1 4.850 . . . . . . B 18 DC H1' . 17562 1 106 . 2 2 6 6 DC H2' H 1 1.968 . . . . . . B 18 DC H2' . 17562 1 107 . 2 2 6 6 DC H2'' H 1 2.057 . . 2 . . . B 18 DC H2'' . 17562 1 108 . 2 2 6 6 DC H5 H 1 5.422 . . 1 . . . B 18 DC H5 . 17562 1 109 . 2 2 6 6 DC H6 H 1 7.329 . . 1 . . . B 18 DC H6 . 17562 1 110 . 2 2 7 7 DG H1' H 1 6.011 . . . . . . B 19 DG H1' . 17562 1 111 . 2 2 7 7 DG H2' H 1 2.703 . . . . . . B 19 DG H2' . 17562 1 112 . 2 2 7 7 DG H2'' H 1 2.741 . . 2 . . . B 19 DG H2'' . 17562 1 113 . 2 2 7 7 DG H3' H 1 4.905 . . . . . . B 19 DG H3' . 17562 1 114 . 2 2 7 7 DG H4' H 1 4.227 . . . . . . B 19 DG H4' . 17562 1 115 . 2 2 7 7 DG H8 H 1 7.864 . . 1 . . . B 19 DG H8 . 17562 1 116 . 2 2 8 8 DC H1' H 1 5.949 . . . . . . B 20 DC H1' . 17562 1 117 . 2 2 8 8 DC H2' H 1 2.029 . . . . . . B 20 DC H2' . 17562 1 118 . 2 2 8 8 DC H2'' H 1 2.359 . . 2 . . . B 20 DC H2'' . 17562 1 119 . 2 2 8 8 DC H3' H 1 4.745 . . . . . . B 20 DC H3' . 17562 1 120 . 2 2 8 8 DC H4' H 1 4.107 . . . . . . B 20 DC H4' . 17562 1 121 . 2 2 8 8 DC H5 H 1 5.400 . . 1 . . . B 20 DC H5 . 17562 1 122 . 2 2 8 8 DC H5' H 1 4.016 . . . . . . B 20 DC H5' . 17562 1 123 . 2 2 8 8 DC H6 H 1 7.452 . . 1 . . . B 20 DC H6 . 17562 1 124 . 2 2 9 9 DT H1' H 1 5.365 . . . . . . B 21 DT H1' . 17562 1 125 . 2 2 9 9 DT H2' H 1 1.937 . . . . . . B 21 DT H2' . 17562 1 126 . 2 2 9 9 DT H2'' H 1 2.222 . . 2 . . . B 21 DT H2'' . 17562 1 127 . 2 2 9 9 DT H3' H 1 4.709 . . . . . . B 21 DT H3' . 17562 1 128 . 2 2 9 9 DT H6 H 1 7.209 . . 1 . . . B 21 DT H6 . 17562 1 129 . 2 2 9 9 DT H71 H 1 1.566 . . 1 . . . . 21 DT H7 . 17562 1 130 . 2 2 9 9 DT H72 H 1 1.566 . . 1 . . . . 21 DT H7 . 17562 1 131 . 2 2 9 9 DT H73 H 1 1.566 . . 1 . . . . 21 DT H7 . 17562 1 132 . 2 2 10 10 DA H1' H 1 5.898 . . . . . . B 22 DA H1' . 17562 1 133 . 2 2 10 10 DA H2' H 1 2.615 . . . . . . B 22 DA H2' . 17562 1 134 . 2 2 10 10 DA H2'' H 1 2.737 . . 2 . . . B 22 DA H2'' . 17562 1 135 . 2 2 10 10 DA H3' H 1 4.904 . . . . . . B 22 DA H3' . 17562 1 136 . 2 2 10 10 DA H8 H 1 8.109 . . 1 . . . B 22 DA H8 . 17562 1 137 . 2 2 11 11 DG H1' H 1 5.696 . . . . . . B 23 DG H1' . 17562 1 138 . 2 2 11 11 DG H2' H 1 2.348 . . . . . . B 23 DG H2' . 17562 1 139 . 2 2 11 11 DG H2'' H 1 2.517 . . 2 . . . B 23 DG H2'' . 17562 1 140 . 2 2 11 11 DG H3' H 1 4.811 . . . . . . B 23 DG H3' . 17562 1 141 . 2 2 11 11 DG H8 H 1 7.564 . . 1 . . . B 23 DG H8 . 17562 1 142 . 2 2 12 12 DC H1' H 1 6.024 . . . . . . B 24 DC H1' . 17562 1 143 . 2 2 12 12 DC H2' H 1 1.992 . . . . . . B 24 DC H2' . 17562 1 144 . 2 2 12 12 DC H2'' H 1 2.064 . . 2 . . . B 24 DC H2'' . 17562 1 145 . 2 2 12 12 DC H3' H 1 4.341 . . . . . . B 24 DC H3' . 17562 1 146 . 2 2 12 12 DC H5 H 1 5.283 . . 1 . . . B 24 DC H5 . 17562 1 147 . 2 2 12 12 DC H6 H 1 7.307 . . 1 . . . B 24 DC H6 . 17562 1 148 . 3 3 1 1 HNE H1 H 1 5.739 . . . . . . . 25 HNE H1 . 17562 1 149 . 3 3 1 1 HNE H3 H 1 3.474 . . . . . . . 25 HNE H3 . 17562 1 150 . 3 3 1 1 HNE H4 H 1 3.613 . . . . . . . 25 HNE H4 . 17562 1 stop_ save_