data_17788 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17788 _Entry.Title ; Minor conformer of the DNA-peptide conjugate bridged by trimethylene tether ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-18 _Entry.Accession_date 2011-07-18 _Entry.Last_release_date 2014-04-23 _Entry.Original_release_date 2014-04-23 _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 . . . 17788 2 Ivan Kozekov . D. . 17788 3 Carmelo Rizzo . J. . 17788 4 Amanda McCullough . . . 17788 5 R. LLoyd . S. . 17788 6 Michael Stone . P. . 17788 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' . 17788 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA-peptide conjugate' . 17788 trimethylene . 17788 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17788 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 177 17788 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 . . 2014-04-23 2011-07-18 original author . 17788 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17786 (5'S)-8,5'-cyclo-2'-deoxyguanosine 17788 BMRB 17787 (5'S)-8,5'-cyclo-2'-deoxyguanosine 17788 BMRB 17789 (5'S)-8,5'-cyclo-2'-deoxyadenosine 17788 BMRB 17790 '(6S,8R,11S) gamma-hydroxy-1,N2-propano-deoxyguanosine adduct' 17788 BMRB 17791 '(6S,8R,11S) gamma-hydroxy-1,N2-propano-deoxyguanosine adduct' 17788 PDB 2KV6 'Major conformer of the DNA-peptide conjugate' 17788 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17788 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21561113 _Citation.Full_citation . _Citation.Title '-Hydroxy-1,N2-propano-2'-deoxyguanosine DNA adduct conjugates the N-terminal amine of the KWKK peptide via a carbinolamine linkage.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Res. Toxicol.' _Citation.Journal_name_full 'Chemical research in toxicology' _Citation.Journal_volume 24 _Citation.Journal_issue 7 _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 1123 _Citation.Page_last 1133 _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 . . . 17788 1 2 Hao Wang . . . 17788 1 3 Markus Voehler . W. . 17788 1 4 Albena Kozekova . . . 17788 1 5 Carmelo Rizzo . J. . 17788 1 6 Amanda McCullough . K. . 17788 1 7 'R. Stephen' Lloyd . . . 17788 1 8 Michael Stone . P. . 17788 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17788 _Assembly.ID 1 _Assembly.Name 'gamma-hydroxy-1,N2-propano-2'-deoxyguanosine adduct' _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(P*CP*TP*AP*GP*CP*GP*AP*GP*TP*C)-3') 1 $DNA_(5'-D(P*CP*TP*AP*GP*CP*GP*AP*GP*TP*C)-3') A . yes native no no . . . 17788 1 2 DNA_(5'-D(P*GP*AP*CP*TP*CP*GP*CP*TP*AP*G)-3') 2 $DNA_(5'-D(P*GP*AP*CP*TP*CP*GP*CP*TP*AP*G)-3') B . yes native no no . . . 17788 1 3 entity_3 3 $entity_3 C . yes native no no . . . 17788 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(P*CP*TP*AP*GP*CP*GP*AP*GP*TP*C)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(P*CP*TP*AP*GP*CP*GP*AP*GP*TP*C)-3') _Entity.Entry_ID 17788 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(P*CP*TP*AP*GP*CP*GP*AP*GP*TP*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 3045.029 _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 . 17788 1 2 . DC . 17788 1 3 . DT . 17788 1 4 . DA . 17788 1 5 . DG . 17788 1 6 . DC . 17788 1 7 . DG . 17788 1 8 . DA . 17788 1 9 . DG . 17788 1 10 . DT . 17788 1 11 . DC . 17788 1 12 . DC . 17788 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 17788 1 . DC 2 2 17788 1 . DT 3 3 17788 1 . DA 4 4 17788 1 . DG 5 5 17788 1 . DC 6 6 17788 1 . DG 7 7 17788 1 . DA 8 8 17788 1 . DG 9 9 17788 1 . DT 10 10 17788 1 . DC 11 11 17788 1 . DC 12 12 17788 1 stop_ save_ save_DNA_(5'-D(P*GP*AP*CP*TP*CP*GP*CP*TP*AP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(P*GP*AP*CP*TP*CP*GP*CP*TP*AP*G)-3') _Entity.Entry_ID 17788 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(P*GP*AP*CP*TP*CP*GP*CP*TP*AP*G)-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 3045.029 _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 . 17788 2 2 . DG . 17788 2 3 . DA . 17788 2 4 . DC . 17788 2 5 . DT . 17788 2 6 . DC . 17788 2 7 . DG . 17788 2 8 . DC . 17788 2 9 . DT . 17788 2 10 . DA . 17788 2 11 . DG . 17788 2 12 . DC . 17788 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 17788 2 . DG 2 2 17788 2 . DA 3 3 17788 2 . DC 4 4 17788 2 . DT 5 5 17788 2 . DC 6 6 17788 2 . DG 7 7 17788 2 . DC 8 8 17788 2 . DT 9 9 17788 2 . DA 10 10 17788 2 . DG 11 11 17788 2 . DC 12 12 17788 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 17788 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XKWKK _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 5 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 591.773 _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 . TME . 17788 3 2 . LYS . 17788 3 3 . TRP . 17788 3 4 . LYS . 17788 3 5 . LYS . 17788 3 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 . TME 1 1 17788 3 . LYS 2 2 17788 3 . TRP 3 3 17788 3 . LYS 4 4 17788 3 . LYS 5 5 17788 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 17788 _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_(5'-D(P*CP*TP*AP*GP*CP*GP*AP*GP*TP*C)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17788 1 2 2 $DNA_(5'-D(P*GP*AP*CP*TP*CP*GP*CP*TP*AP*G)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17788 1 3 3 $entity_3 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17788 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 17788 _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_(5'-D(P*CP*TP*AP*GP*CP*GP*AP*GP*TP*C)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17788 1 2 2 $DNA_(5'-D(P*GP*AP*CP*TP*CP*GP*CP*TP*AP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17788 1 3 3 $entity_3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17788 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TME _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TME _Chem_comp.Entry_ID 17788 _Chem_comp.ID TME _Chem_comp.Provenance . _Chem_comp.Name PROPANE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code TME _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-01-24 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TME _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 . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8' _Chem_comp.Formula_weight 44.096 _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 1HZ2 _Chem_comp.Processing_site PDBE _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 Tue Aug 2 15:39:16 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 ATUOYWHBWRKTHZ-UHFFFAOYSA-N InChIKey InChI 1.03 17788 TME CCC SMILES ACDLabs 10.04 17788 TME CCC SMILES CACTVS 3.341 17788 TME CCC SMILES 'OpenEye OEToolkits' 1.5.0 17788 TME CCC SMILES_CANONICAL CACTVS 3.341 17788 TME CCC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17788 TME InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 InChI InChI 1.03 17788 TME 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 propane 'SYSTEMATIC NAME' ACDLabs 10.04 17788 TME propane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17788 TME 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 . . . . -1.954 . 1.268 . 11.157 . 1.249 -0.281 0.000 1 . 17788 TME C2 . C2 . . C . . N 0 . . . . no no . . . . -2.098 . 2.544 . 11.999 . 0.000 0.602 0.000 2 . 17788 TME C3 . C3 . . C . . N 0 . . . . no no . . . . -0.731 . 3.054 . 12.364 . -1.249 -0.281 0.000 3 . 17788 TME H11 . H11 . . H . . N 0 . . . . no no . . . . -2.490 . 1.395 . 10.205 . 1.249 -0.910 0.890 4 . 17788 TME H12 . H12 . . H . . N 0 . . . . no no . . . . -2.380 . 0.416 . 11.707 . 1.249 -0.910 -0.890 5 . 17788 TME H13 . H13 . . H . . N 0 . . . . no no . . . . -0.889 . 1.079 . 10.956 . 2.139 0.348 0.000 6 . 17788 TME H21 . H21 . . H . . N 0 . . . . no no . . . . -2.665 . 2.320 . 12.915 . 0.000 1.232 0.890 7 . 17788 TME H22 . H22 . . H . . N 0 . . . . no no . . . . -2.634 . 3.310 . 11.418 . 0.000 1.232 -0.890 8 . 17788 TME H31 . H31 . . H . . N 0 . . . . no no . . . . -0.013 . 2.769 . 11.581 . -1.249 -0.910 0.890 9 . 17788 TME H32 . H32 . . H . . N 0 . . . . no no . . . . -0.421 . 2.616 . 13.324 . -2.139 0.348 0.000 10 . 17788 TME H33 . H33 . . H . . N 0 . . . . no no . . . . -0.760 . 4.150 . 12.453 . -1.249 -0.910 -0.890 11 . 17788 TME 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 . 17788 TME 2 . SING C1 H11 no N 2 . 17788 TME 3 . SING C1 H12 no N 3 . 17788 TME 4 . SING C1 H13 no N 4 . 17788 TME 5 . SING C2 C3 no N 5 . 17788 TME 6 . SING C2 H21 no N 6 . 17788 TME 7 . SING C2 H22 no N 7 . 17788 TME 8 . SING C3 H31 no N 8 . 17788 TME 9 . SING C3 H32 no N 9 . 17788 TME 10 . SING C3 H33 no N 10 . 17788 TME stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17788 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA_(5'-D(P*CP*TP*AP*GP*CP*GP*AP*GP*TP*C)-3') 'natural abundance' . . 1 $DNA_(5'-D(P*CP*TP*AP*GP*CP*GP*AP*GP*TP*C)-3') . . 1 . . mM . . . . 17788 1 2 DNA_(5'-D(P*GP*AP*CP*TP*CP*GP*CP*TP*AP*G)-3') 'natural abundance' . . 2 $DNA_(5'-D(P*GP*AP*CP*TP*CP*GP*CP*TP*AP*G)-3') . . 1 . . mM . . . . 17788 1 3 entity_3 'natural abundance' . . 3 $entity_3 . . 1 . . mM . . . . 17788 1 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17788 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 17788 _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 17788 1 pH 8.9 . pH 17788 1 pressure 1 . atm 17788 1 temperature 298 . K 17788 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17788 _Software.ID 1 _Software.Name AMBER _Software.Version . _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' . . 17788 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17788 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 17788 _NMR_spectrometer.ID 1 _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 17788 _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 . 800 . . . 17788 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 17788 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17788 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17788 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 17788 _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 4.773 internal direct 1.0 . . . . . . . . . 17788 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 17788 _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' . . . 17788 1 2 '2D 1H-1H COSY' . . . 17788 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 6.02 . . . . . . . 1 DG5 H1' . 17788 1 2 . 1 1 1 1 DG H2' H 1 2.68 . . . . . . . 1 DG5 H2' . 17788 1 3 . 1 1 1 1 DG H2'' H 1 2.80 . . 2 . . . . 1 DG5 H2'' . 17788 1 4 . 1 1 1 1 DG H3' H 1 4.86 . . . . . . . 1 DG5 H3' . 17788 1 5 . 1 1 1 1 DG H8 H 1 7.99 . . 1 . . . . 1 DG5 H8 . 17788 1 6 . 1 1 2 2 DC H1' H 1 6.08 . . . . . . . 2 DC H1' . 17788 1 7 . 1 1 2 2 DC H2' H 1 2.14 . . . . . . . 2 DC H2' . 17788 1 8 . 1 1 2 2 DC H2'' H 1 2.53 . . 2 . . . . 2 DC H2'' . 17788 1 9 . 1 1 2 2 DC H3' H 1 4.84 . . . . . . . 2 DC H3' . 17788 1 10 . 1 1 2 2 DC H5 H 1 5.40 . . 1 . . . . 2 DC H5 . 17788 1 11 . 1 1 2 2 DC H6 H 1 7.55 . . 1 . . . . 2 DC H6 . 17788 1 12 . 1 1 3 3 DT H1' H 1 5.58 . . . . . . . 3 DT H1' . 17788 1 13 . 1 1 3 3 DT H2' H 1 2.16 . . . . . . . 3 DT H2' . 17788 1 14 . 1 1 3 3 DT H2'' H 1 2.45 . . 2 . . . . 3 DT H2'' . 17788 1 15 . 1 1 3 3 DT H3' H 1 4.89 . . . . . . . 3 DT H3' . 17788 1 16 . 1 1 3 3 DT H6 H 1 7.42 . . 1 . . . . 3 DT H6 . 17788 1 17 . 1 1 3 3 DT H71 H 1 1.68 . . 1 . . . . 3 DT H7 . 17788 1 18 . 1 1 3 3 DT H72 H 1 1.68 . . 1 . . . . 3 DT H7 . 17788 1 19 . 1 1 3 3 DT H73 H 1 1.68 . . 1 . . . . 3 DT H7 . 17788 1 20 . 1 1 4 4 DA H1' H 1 6.07 . . . . . . . 4 DA H1' . 17788 1 21 . 1 1 4 4 DA H2 H 1 7.43 . . 1 . . . . 4 DA H2 . 17788 1 22 . 1 1 4 4 DA H2' H 1 2.76 . . . . . . . 4 DA H2' . 17788 1 23 . 1 1 4 4 DA H2'' H 1 2.92 . . 2 . . . . 4 DA H2'' . 17788 1 24 . 1 1 4 4 DA H3' H 1 5.07 . . . . . . . 4 DA H3' . 17788 1 25 . 1 1 4 4 DA H8 H 1 8.23 . . 1 . . . . 4 DA H8 . 17788 1 26 . 1 1 5 5 DG H1' H 1 5.67 . . . . . . . 5 DG H1' . 17788 1 27 . 1 1 5 5 DG H2' H 1 2.49 . . . . . . . 5 DG H2' . 17788 1 28 . 1 1 5 5 DG H2'' H 1 2.60 . . 2 . . . . 5 DG H2'' . 17788 1 29 . 1 1 5 5 DG H3' H 1 4.97 . . . . . . . 5 DG H3' . 17788 1 30 . 1 1 5 5 DG H8 H 1 7.67 . . 1 . . . . 5 DG H8 . 17788 1 31 . 1 1 6 6 DC H1' H 1 5.65 . . . . . . . 6 DC H1' . 17788 1 32 . 1 1 6 6 DC H2' H 1 1.86 . . . . . . . 6 DC H2' . 17788 1 33 . 1 1 6 6 DC H2'' H 1 2.33 . . 2 . . . . 6 DC H2'' . 17788 1 34 . 1 1 6 6 DC H3' H 1 4.79 . . . . . . . 6 DC H3' . 17788 1 35 . 1 1 6 6 DC H5 H 1 5.21 . . 1 . . . . 6 DC H5 . 17788 1 36 . 1 1 6 6 DC H6 H 1 7.20 . . 1 . . . . 6 DC H6 . 17788 1 37 . 1 1 7 7 DG H1' H 1 5.71 . . . . . . . 7 DG H1' . 17788 1 38 . 1 1 7 7 DG H2' H 1 2.65 . . . . . . . 7 DG H2' . 17788 1 39 . 1 1 7 7 DG H2'' H 1 2.76 . . 2 . . . . 7 DG H2'' . 17788 1 40 . 1 1 7 7 DG H3' H 1 4.98 . . . . . . . 7 DG H3' . 17788 1 41 . 1 1 7 7 DG H8 H 1 7.84 . . 1 . . . . 7 DG H8 . 17788 1 42 . 1 1 8 8 DA H1' H 1 6.17 . . . . . . . 8 DA H1' . 17788 1 43 . 1 1 8 8 DA H2 H 1 7.83 . . 1 . . . . 8 DA H2 . 17788 1 44 . 1 1 8 8 DA H2' H 1 2.76 . . . . . . . 8 DA H2' . 17788 1 45 . 1 1 8 8 DA H2'' H 1 2.87 . . 2 . . . . 8 DA H2'' . 17788 1 46 . 1 1 8 8 DA H3' H 1 5.04 . . . . . . . 8 DA H3' . 17788 1 47 . 1 1 8 8 DA H8 H 1 8.05 . . 1 . . . . 8 DA H8 . 17788 1 48 . 1 1 9 9 DG H1' H 1 5.63 . . . . . . . 9 DG H1' . 17788 1 49 . 1 1 9 9 DG H2' H 1 2.21 . . . . . . . 9 DG H2' . 17788 1 50 . 1 1 9 9 DG H2'' H 1 2.42 . . 2 . . . . 9 DG H2'' . 17788 1 51 . 1 1 9 9 DG H3' H 1 4.58 . . . . . . . 9 DG H3' . 17788 1 52 . 1 1 9 9 DG H8 H 1 7.40 . . 1 . . . . 9 DG H8 . 17788 1 53 . 1 1 10 10 DT H1' H 1 6.05 . . . . . . . 10 DT H1' . 17788 1 54 . 1 1 10 10 DT H2' H 1 2.12 . . . . . . . 10 DT H2' . 17788 1 55 . 1 1 10 10 DT H2'' H 1 2.52 . . 2 . . . . 10 DT H2'' . 17788 1 56 . 1 1 10 10 DT H3' H 1 4.82 . . . . . . . 10 DT H3' . 17788 1 57 . 1 1 10 10 DT H6 H 1 7.24 . . 1 . . . . 10 DT H6 . 17788 1 58 . 1 1 10 10 DT H71 H 1 1.19 . . 1 . . . . 10 DT H7 . 17788 1 59 . 1 1 10 10 DT H72 H 1 1.19 . . 1 . . . . 10 DT H7 . 17788 1 60 . 1 1 10 10 DT H73 H 1 1.19 . . 1 . . . . 10 DT H7 . 17788 1 61 . 1 1 11 11 DC H1' H 1 6.10 . . . . . . . 11 DC H1' . 17788 1 62 . 1 1 11 11 DC H2' H 1 2.23 . . . . . . . 11 DC H2' . 17788 1 63 . 1 1 11 11 DC H2'' H 1 2.50 . . 2 . . . . 11 DC H2'' . 17788 1 64 . 1 1 11 11 DC H3' H 1 4.85 . . . . . . . 11 DC H3' . 17788 1 65 . 1 1 11 11 DC H5 H 1 5.70 . . 1 . . . . 11 DC H5 . 17788 1 66 . 1 1 11 11 DC H6 H 1 7.60 . . 1 . . . . 11 DC H6 . 17788 1 67 . 1 1 12 12 DC H1' H 1 6.26 . . . . . . . 12 DC3 H1' . 17788 1 68 . 1 1 12 12 DC H2' H 1 2.29 . . . . . . . 12 DC3 H2' . 17788 1 69 . 1 1 12 12 DC H2'' H 1 2.29 . . 2 . . . . 12 DC3 H2'' . 17788 1 70 . 1 1 12 12 DC H3' H 1 4.57 . . . . . . . 12 DC3 H3' . 17788 1 71 . 1 1 12 12 DC H5 H 1 5.82 . . 1 . . . . 12 DC3 H5 . 17788 1 72 . 1 1 12 12 DC H6 H 1 7.69 . . 1 . . . . 12 DC3 H6 . 17788 1 73 . 2 2 1 1 DG H1' H 1 5.64 . . . . . . B 13 DG H1' . 17788 1 74 . 2 2 1 1 DG H2' H 1 2.48 . . . . . . B 13 DG H2' . 17788 1 75 . 2 2 1 1 DG H2'' H 1 2.66 . . 2 . . . B 13 DG H2'' . 17788 1 76 . 2 2 1 1 DG H3' H 1 4.82 . . . . . . B 13 DG H3' . 17788 1 77 . 2 2 1 1 DG H8 H 1 7.83 . . 1 . . . B 13 DG H8 . 17788 1 78 . 2 2 2 2 DG H1' H 1 5.60 . . . . . . B 14 DG H1' . 17788 1 79 . 2 2 2 2 DG H2' H 1 2.70 . . . . . . B 14 DG H2' . 17788 1 80 . 2 2 2 2 DG H2'' H 1 2.80 . . 2 . . . B 14 DG H2'' . 17788 1 81 . 2 2 2 2 DG H3' H 1 5.04 . . . . . . B 14 DG H3' . 17788 1 82 . 2 2 2 2 DG H8 H 1 7.85 . . 1 . . . B 14 DG H8 . 17788 1 83 . 2 2 3 3 DA H1' H 1 6.29 . . . . . . B 15 DA H1' . 17788 1 84 . 2 2 3 3 DA H2 H 1 7.93 . . 1 . . . B 15 DA H2 . 17788 1 85 . 2 2 3 3 DA H2' H 1 2.75 . . . . . . B 15 DA H2' . 17788 1 86 . 2 2 3 3 DA H2'' H 1 2.94 . . 2 . . . B 15 DA H2'' . 17788 1 87 . 2 2 3 3 DA H3' H 1 5.07 . . . . . . B 15 DA H3' . 17788 1 88 . 2 2 3 3 DA H8 H 1 8.21 . . 1 . . . B 15 DA H8 . 17788 1 89 . 2 2 4 4 DC H1' H 1 5.80 . . . . . . B 16 DC H1' . 17788 1 90 . 2 2 4 4 DC H2' H 1 1.95 . . . . . . B 16 DC H2' . 17788 1 91 . 2 2 4 4 DC H2'' H 1 2.49 . . 2 . . . B 16 DC H2'' . 17788 1 92 . 2 2 4 4 DC H3' H 1 4.68 . . . . . . B 16 DC H3' . 17788 1 93 . 2 2 4 4 DC H5 H 1 5.23 . . 1 . . . B 16 DC H5 . 17788 1 94 . 2 2 4 4 DC H6 H 1 7.27 . . 1 . . . B 16 DC H6 . 17788 1 95 . 2 2 5 5 DT H1' H 1 6.10 . . . . . . B 17 DT H1' . 17788 1 96 . 2 2 5 5 DT H2' H 1 2.19 . . . . . . B 17 DT H2' . 17788 1 97 . 2 2 5 5 DT H2'' H 1 2.59 . . 2 . . . B 17 DT H2'' . 17788 1 98 . 2 2 5 5 DT H3' H 1 4.90 . . . . . . B 17 DT H3' . 17788 1 99 . 2 2 5 5 DT H6 H 1 7.40 . . 1 . . . B 17 DT H6 . 17788 1 100 . 2 2 5 5 DT H71 H 1 1.53 . . 1 . . . B 17 DT H7 . 17788 1 101 . 2 2 5 5 DT H72 H 1 1.53 . . 1 . . . B 17 DT H7 . 17788 1 102 . 2 2 5 5 DT H73 H 1 1.53 . . 1 . . . B 17 DT H7 . 17788 1 103 . 2 2 6 6 DC H1' H 1 5.76 . . . . . . B 18 DC H1' . 17788 1 104 . 2 2 6 6 DC H2' H 1 2.03 . . . . . . B 18 DC H2' . 17788 1 105 . 2 2 6 6 DC H2'' H 1 2.29 . . 2 . . . B 18 DC H2'' . 17788 1 106 . 2 2 6 6 DC H3' H 1 4.82 . . . . . . B 18 DC H3' . 17788 1 107 . 2 2 6 6 DC H5 H 1 5.62 . . 1 . . . B 18 DC H5 . 17788 1 108 . 2 2 6 6 DC H6 H 1 7.46 . . 1 . . . B 18 DC H6 . 17788 1 109 . 2 2 7 7 DG H1' H 1 5.91 . . . . . . B 19 DG H1' . 17788 1 110 . 2 2 7 7 DG H2' H 1 2.64 . . . . . . B 19 DG H2' . 17788 1 111 . 2 2 7 7 DG H2'' H 1 2.73 . . 2 . . . B 19 DG H2'' . 17788 1 112 . 2 2 7 7 DG H3' H 1 4.93 . . . . . . B 19 DG H3' . 17788 1 113 . 2 2 7 7 DG H8 H 1 7.85 . . 1 . . . B 19 DG H8 . 17788 1 114 . 2 2 8 8 DC H1' H 1 5.75 . . . . . . B 20 DC H1' . 17788 1 115 . 2 2 8 8 DC H2' H 1 1.90 . . . . . . B 20 DC H2' . 17788 1 116 . 2 2 8 8 DC H2'' H 1 2.32 . . 2 . . . B 20 DC H2'' . 17788 1 117 . 2 2 8 8 DC H3' H 1 4.62 . . . . . . B 20 DC H3' . 17788 1 118 . 2 2 8 8 DC H5 H 1 5.28 . . 1 . . . B 20 DC H5 . 17788 1 119 . 2 2 8 8 DC H6 H 1 7.30 . . 1 . . . B 20 DC H6 . 17788 1 120 . 2 2 9 9 DT H1' H 1 5.54 . . . . . . B 21 DT H1' . 17788 1 121 . 2 2 9 9 DT H2' H 1 2.09 . . . . . . B 21 DT H2' . 17788 1 122 . 2 2 9 9 DT H2'' H 1 2.38 . . 2 . . . B 21 DT H2'' . 17788 1 123 . 2 2 9 9 DT H3' H 1 4.84 . . . . . . B 21 DT H3' . 17788 1 124 . 2 2 9 9 DT H6 H 1 7.35 . . 1 . . . B 21 DT H6 . 17788 1 125 . 2 2 9 9 DT H71 H 1 1.63 . . 1 . . . B 21 DT H7 . 17788 1 126 . 2 2 9 9 DT H72 H 1 1.63 . . 1 . . . B 21 DT H7 . 17788 1 127 . 2 2 9 9 DT H73 H 1 1.63 . . 1 . . . B 21 DT H7 . 17788 1 128 . 2 2 10 10 DA H1' H 1 6.04 . . . . . . B 22 DA H1' . 17788 1 129 . 2 2 10 10 DA H2 H 1 7.44 . . 1 . . . B 22 DA H2 . 17788 1 130 . 2 2 10 10 DA H2' H 1 2.74 . . . . . . B 22 DA H2' . 17788 1 131 . 2 2 10 10 DA H2'' H 1 2.88 . . 2 . . . B 22 DA H2'' . 17788 1 132 . 2 2 10 10 DA H3' H 1 5.04 . . . . . . B 22 DA H3' . 17788 1 133 . 2 2 10 10 DA H8 H 1 8.21 . . 1 . . . B 22 DA H8 . 17788 1 134 . 2 2 11 11 DG H1' H 1 5.81 . . . . . . B 23 DG H1' . 17788 1 135 . 2 2 11 11 DG H2' H 1 2.47 . . . . . . B 23 DG H2' . 17788 1 136 . 2 2 11 11 DG H2'' H 1 2.64 . . 2 . . . B 23 DG H2'' . 17788 1 137 . 2 2 11 11 DG H3' H 1 4.95 . . . . . . B 23 DG H3' . 17788 1 138 . 2 2 11 11 DG H8 H 1 7.69 . . 1 . . . B 23 DG H8 . 17788 1 139 . 2 2 12 12 DC H1' H 1 6.14 . . . . . . B 24 DC H1' . 17788 1 140 . 2 2 12 12 DC H2' H 1 2.12 . . . . . . B 24 DC H2' . 17788 1 141 . 2 2 12 12 DC H2'' H 1 2.19 . . 2 . . . B 24 DC H2'' . 17788 1 142 . 2 2 12 12 DC H3' H 1 4.46 . . . . . . B 24 DC H3' . 17788 1 143 . 2 2 12 12 DC H5 H 1 5.40 . . 1 . . . B 24 DC H5 . 17788 1 144 . 2 2 12 12 DC H6 H 1 7.42 . . 1 . . . B 24 DC H6 . 17788 1 145 . 3 3 1 1 TME H21 H 1 2.53 . . . . . . . 25 TME H21 . 17788 1 146 . 3 3 1 1 TME H22 H 1 2.68 . . . . . . . 25 TME H22 . 17788 1 147 . 3 3 1 1 TME H11 H 1 1.16 . . . . . . . 25 TME H11 . 17788 1 148 . 3 3 1 1 TME H12 H 1 1.16 . . . . . . . 25 TME H12 . 17788 1 149 . 3 3 1 1 TME H13 H 1 1.16 . . . . . . . 25 TME H13 . 17788 1 150 . 3 3 1 1 TME H31 H 1 1.53 . . . . . . . 25 TME H31 . 17788 1 151 . 3 3 1 1 TME H32 H 1 1.53 . . . . . . . 25 TME H32 . 17788 1 152 . 3 3 1 1 TME H33 H 1 1.83 . . . . . . . 25 TME H33 . 17788 1 153 . 3 3 2 2 LYS HA H 1 3.00 . . 1 . . . . 26 LYS HA . 17788 1 154 . 3 3 2 2 LYS HB2 H 1 1.56 . . 2 . . . . 26 LYS HB2 . 17788 1 155 . 3 3 2 2 LYS HB3 H 1 1.56 . . 2 . . . . 26 LYS HB3 . 17788 1 156 . 3 3 2 2 LYS HG2 H 1 1.23 . . 2 . . . . 26 LYS HG2 . 17788 1 157 . 3 3 2 2 LYS HG3 H 1 1.31 . . 2 . . . . 26 LYS HG3 . 17788 1 158 . 3 3 2 2 LYS HD2 H 1 1.68 . . 2 . . . . 26 LYS HD . 17788 1 159 . 3 3 2 2 LYS HD3 H 1 1.68 . . 2 . . . . 26 LYS HD . 17788 1 160 . 3 3 2 2 LYS HE2 H 1 2.96 . . 2 . . . . 26 LYS HE . 17788 1 161 . 3 3 2 2 LYS HE3 H 1 2.96 . . 2 . . . . 26 LYS HE . 17788 1 162 . 3 3 3 3 TRP HA H 1 4.89 . . 1 . . . . 27 TRP HA . 17788 1 163 . 3 3 3 3 TRP HB2 H 1 3.15 . . 2 . . . . 27 TRP HB2 . 17788 1 164 . 3 3 3 3 TRP HB3 H 1 3.41 . . 2 . . . . 27 TRP HB3 . 17788 1 165 . 3 3 3 3 TRP HD1 H 1 7.41 . . 1 . . . . 27 TRP HD1 . 17788 1 166 . 3 3 3 3 TRP HE3 H 1 7.74 . . 1 . . . . 27 TRP HE3 . 17788 1 167 . 3 3 3 3 TRP HZ2 H 1 7.52 . . 1 . . . . 27 TRP HZ2 . 17788 1 168 . 3 3 3 3 TRP HZ3 H 1 7.19 . . 1 . . . . 27 TRP HZ3 . 17788 1 169 . 3 3 3 3 TRP HH2 H 1 7.26 . . 1 . . . . 27 TRP HH2 . 17788 1 170 . 3 3 4 4 LYS HA H 1 4.43 . . 1 . . . . 28 LYS HA . 17788 1 171 . 3 3 4 4 LYS HB2 H 1 1.80 . . 2 . . . . 28 LYS HB2 . 17788 1 172 . 3 3 4 4 LYS HB3 H 1 1.90 . . 2 . . . . 28 LYS HB3 . 17788 1 173 . 3 3 4 4 LYS HG2 H 1 1.47 . . 2 . . . . 28 LYS HG2 . 17788 1 174 . 3 3 4 4 LYS HG3 H 1 1.50 . . 2 . . . . 28 LYS HG3 . 17788 1 175 . 3 3 4 4 LYS HD2 H 1 1.72 . . 2 . . . . 28 LYS HD . 17788 1 176 . 3 3 4 4 LYS HD3 H 1 1.72 . . 2 . . . . 28 LYS HD . 17788 1 177 . 3 3 4 4 LYS HE2 H 1 3.01 . . 2 . . . . 28 LYS HE . 17788 1 178 . 3 3 4 4 LYS HE3 H 1 3.01 . . 2 . . . . 28 LYS HE . 17788 1 179 . 3 3 5 5 LYS HA H 1 4.19 . . 1 . . . . 29 LYS HA . 17788 1 180 . 3 3 5 5 LYS HB2 H 1 1.73 . . 2 . . . . 29 LYS HB2 . 17788 1 181 . 3 3 5 5 LYS HB3 H 1 1.87 . . 2 . . . . 29 LYS HB3 . 17788 1 182 . 3 3 5 5 LYS HG2 H 1 1.44 . . 2 . . . . 29 LYS HG2 . 17788 1 183 . 3 3 5 5 LYS HG3 H 1 1.44 . . 2 . . . . 29 LYS HG3 . 17788 1 184 . 3 3 5 5 LYS HD2 H 1 1.69 . . 2 . . . . 29 LYS HD . 17788 1 185 . 3 3 5 5 LYS HD3 H 1 1.69 . . 2 . . . . 29 LYS HD . 17788 1 186 . 3 3 5 5 LYS HE2 H 1 2.98 . . 2 . . . . 29 LYS HE . 17788 1 187 . 3 3 5 5 LYS HE3 H 1 2.98 . . 2 . . . . 29 LYS HE . 17788 1 stop_ save_