data_16226 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16226 _Entry.Title ; Solution Structure of cis-5R,6S-thymine glycol opposite complementary guanine in duplex DNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-03-24 _Entry.Accession_date 2009-03-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details ; When base paired with guanine, exchange between Tg isomers cis-5R,6S-TG and trans-5R,6R-TG was not observed. In addition, the TG can pucker so that the TG CH3 is in an axial or equatorial conformation. This entry is the cis-5R,6S-TG lesion opposite dG with TG CH3 in an axial conformation ; _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 Kyle Brown . L. . 16226 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' . 16226 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 16226 NMR . 16226 'Thymine Glycol' . 16226 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16226 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 230 16226 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 2 . . 2010-07-15 2009-03-24 update BMRB 'update DNA residue label to two-letter code' 16226 1 . . 2009-11-09 2009-03-24 original author 'original release' 16226 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KH7 'BMRB Entry Tracking System' 16226 PDB 2KH8 'BMRB Entry Tracking System' 16226 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16226 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19772348 _Citation.Full_citation . _Citation.Title 'The cis-(5R,6S)-thymine glycol lesion occupies the wobble position when mismatched with deoxyguanosine in DNA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 48 _Citation.Journal_issue 41 _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 9722 _Citation.Page_last 9733 _Citation.Year 2009 _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 Kyle Brown . L. . 16226 1 2 Ashis Basu . K. . 16226 1 3 Michael Stone . P. . 16226 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DNA 16226 1 'Thymine Glycol' 16226 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16226 _Assembly.ID 1 _Assembly.Name 5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ 1 $DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ A . yes native no no . . . 16226 1 2 DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ 2 $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ B . yes native no no . . . 16226 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ _Entity.Entry_ID 16226 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-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 GTGCGXGTTTGT _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 yes _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 3392.232 _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 . 16226 1 2 . DT . 16226 1 3 . DG . 16226 1 4 . DC . 16226 1 5 . DG . 16226 1 6 . CTG . 16226 1 7 . DG . 16226 1 8 . DT . 16226 1 9 . DT . 16226 1 10 . DT . 16226 1 11 . DG . 16226 1 12 . DT . 16226 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 16226 1 . DT 2 2 16226 1 . DG 3 3 16226 1 . DC 4 4 16226 1 . DG 5 5 16226 1 . CTG 6 6 16226 1 . DG 7 7 16226 1 . DT 8 8 16226 1 . DT 9 9 16226 1 . DT 10 10 16226 1 . DG 11 11 16226 1 . DT 12 12 16226 1 stop_ save_ save_DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ _Entity.Entry_ID 16226 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-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 ACAAACGCGCAC _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 3625.425 _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 . DA . 16226 2 2 . DC . 16226 2 3 . DA . 16226 2 4 . DA . 16226 2 5 . DA . 16226 2 6 . DC . 16226 2 7 . DG . 16226 2 8 . DC . 16226 2 9 . DG . 16226 2 10 . DC . 16226 2 11 . DA . 16226 2 12 . DC . 16226 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 . DA 1 1 16226 2 . DC 2 2 16226 2 . DA 3 3 16226 2 . DA 4 4 16226 2 . DA 5 5 16226 2 . DC 6 6 16226 2 . DG 7 7 16226 2 . DC 8 8 16226 2 . DG 9 9 16226 2 . DC 10 10 16226 2 . DA 11 11 16226 2 . DC 12 12 16226 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16226 _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(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16226 1 2 2 $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16226 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 16226 _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(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16226 1 2 2 $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16226 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CTG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CTG _Chem_comp.Entry_ID 16226 _Chem_comp.ID CTG _Chem_comp.Provenance . _Chem_comp.Name (5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code CTG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2006-09-13 _Chem_comp.Modified_date 2008-10-15 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CTG _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 DT _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H17 N2 O10 P' _Chem_comp.Formula_weight 356.223 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _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 Nov 18 18:44:36 2008 ; _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 C[C@]1([C@@H](N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16226 CTG CC1(C(N(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 16226 CTG C[C]1(O)[CH](O)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES CACTVS 3.341 16226 CTG C[C@@]1(O)[C@H](O)N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 16226 CTG InChI=1/C10H17N2O10P/c1-10(17)7(14)11-9(16)12(8(10)15)6-2-4(13)5(22-6)3-21-23(18,19)20/h4-6,8,13,15,17H,2-3H2,1H3,(H,11,14,16)(H2,18,19,20)/t4-,5+,6+,8-,10-/m0/s1/f/h11,18-19H InChI InChI 1.02b 16226 CTG O=C1N(C(O)C(O)(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 16226 CTG QWAYKDYQHLTLIL-RAUKXDPJDR InChIKey InChI 1.02b 16226 CTG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,5R)-5-[(5R,6S)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16226 CTG '5,6-dihydroxythymidine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 16226 CTG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P . P . . P . . N 0 . . . . no no . . . . 54.703 . 130.735 . 79.486 . -3.968 -1.665 3.118 1 . 16226 CTG OP1 . OP1 . . O . . N 0 . . . . no no . . . . 55.343 . 132.061 . 79.289 . -4.406 -2.599 4.208 2 . 16226 CTG OP2 . OP2 . . O . . N 0 . . . . no no . . . . 55.269 . 129.779 . 80.481 . -4.901 -0.360 2.920 3 . 16226 CTG O5' . O5' . . O . . N 0 . . . . no no . . . . 53.172 . 131.004 . 79.831 . -2.493 -1.028 3.315 4 . 16226 CTG C5' . C5' . . C . . N 0 . . . . no no . . . . 52.306 . 131.537 . 78.830 . -2.005 -0.136 2.327 5 . 16226 CTG C4' . C4' . . C . . R 0 . . . . no no . . . . 50.892 . 131.674 . 79.345 . -0.611 0.328 2.728 6 . 16226 CTG O4' . O4' . . O . . N 0 . . . . no no . . . . 50.169 . 130.427 . 79.141 . 0.247 -0.829 2.764 7 . 16226 CTG C1' . C1' . . C . . R 0 . . . . no no . . . . 49.872 . 129.815 . 80.382 . 1.157 -0.778 1.657 8 . 16226 CTG N1 . N1 . . N . . N 0 . . . . no no . . . . 50.241 . 128.384 . 80.326 . 1.164 -2.047 0.989 9 . 16226 CTG C6 . C6 . . C . . S 0 . . . . no no . . . . 51.645 . 128.034 . 80.479 . 0.126 -3.006 1.357 10 . 16226 CTG O6 . O6 . . O . . N 0 . . . . no no . . . . 52.086 . 128.132 . 81.841 . -1.008 -2.788 0.517 11 . 16226 CTG C2 . C2 . . C . . N 0 . . . . no no . . . . 49.248 . 127.509 . 80.703 . 2.017 -2.285 -0.095 12 . 16226 CTG O2 . O2 . . O . . N 0 . . . . no no . . . . 48.061 . 127.798 . 80.685 . 2.810 -1.457 -0.550 13 . 16226 CTG N3 . N3 . . N . . N 0 . . . . no no . . . . 49.698 . 126.280 . 81.103 . 1.915 -3.568 -0.652 14 . 16226 CTG C4 . C4 . . C . . N 0 . . . . no no . . . . 50.895 . 125.687 . 80.756 . 1.214 -4.666 -0.157 15 . 16226 CTG O4 . O4 . . O . . N 0 . . . . no no . . . . 51.126 . 124.521 . 81.066 . 1.110 -5.728 -0.767 16 . 16226 CTG C5 . C5 . . C . . R 0 . . . . no no . . . . 51.866 . 126.592 . 79.975 . 0.621 -4.447 1.226 17 . 16226 CTG C5M . C5M . . C . . N 0 . . . . no no . . . . 51.588 . 126.505 . 78.480 . 1.678 -4.780 2.284 18 . 16226 CTG O5 . O5 . . O . . N 0 . . . . no no . . . . 53.220 . 126.194 . 80.232 . -0.480 -5.329 1.400 19 . 16226 CTG C2' . C2' . . C . . N 0 . . . . no no . . . . 50.529 . 130.611 . 81.511 . 0.710 0.360 0.754 20 . 16226 CTG C3' . C3' . . C . . S 0 . . . . no no . . . . 50.845 . 131.947 . 80.841 . 0.008 1.286 1.720 21 . 16226 CTG O3' . O3' . . O . . N 0 . . . . no no . . . . 50.162 . 133.131 . 81.236 . 0.965 2.121 2.368 22 . 16226 CTG OP3 . OP3 . . O . . N 0 . . . . no yes . . . . . . . . . . -3.912 -2.311 1.636 23 . 16226 CTG H71 . H71 . . H . . N 0 . . . . no no . . . . 50.502 . 126.484 . 78.309 . 2.185 -5.718 2.040 24 . 16226 CTG H72 . H72 . . H . . N 0 . . . . no no . . . . 52.022 . 127.381 . 77.975 . 2.430 -3.986 2.339 25 . 16226 CTG H73 . H73 . . H . . N 0 . . . . no no . . . . 52.040 . 125.587 . 78.076 . 1.215 -4.884 3.270 26 . 16226 CTG HO5 . HO5 . . H . . N 0 . . . . no no . . . . 53.686 . 126.106 . 79.409 . -0.139 -6.230 1.278 27 . 16226 CTG H3 . H3 . . H . . N 0 . . . . no no . . . . 49.098 . 125.758 . 81.709 . 2.424 -3.718 -1.519 28 . 16226 CTG H1' . H1' . . H . . N 0 . . . . no no . . . . 48.793 . 129.833 . 80.596 . 2.163 -0.604 2.054 29 . 16226 CTG H2' . H2' . . H . . N 0 . . . . no no . . . . 49.853 . 130.735 . 82.370 . -0.003 -0.001 0.003 30 . 16226 CTG H2'' . H2'' . . H . . N 0 . . . . no no . . . . 51.417 . 130.116 . 81.931 . 1.556 0.818 0.232 31 . 16226 CTG H3' . H3' . . H . . N 0 . . . . no no . . . . 51.817 . 132.276 . 81.237 . -0.722 1.941 1.236 32 . 16226 CTG HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 50.010 . 133.111 . 82.174 . 1.769 2.118 1.819 33 . 16226 CTG H4' . H4' . . H . . N 0 . . . . no no . . . . 50.445 . 132.515 . 78.795 . -0.644 0.753 3.736 34 . 16226 CTG H5' . H5' . . H . . N 0 . . . . no no . . . . 52.674 . 132.530 . 78.533 . -1.971 -0.654 1.366 35 . 16226 CTG H5'' . H5'' . . H . . N 0 . . . . no no . . . . 52.299 . 130.848 . 77.972 . -2.683 0.718 2.254 36 . 16226 CTG HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . . . . . . . -4.684 -2.823 1.313 37 . 16226 CTG H6 . H6 . . H . . N 0 . . . . no no . . . . 52.234 . 128.750 . 79.887 . -0.195 -2.810 2.387 38 . 16226 CTG HO6 . HO6 . . H . . N 0 . . . . no no . . . . 53.035 . 128.154 . 81.866 . -1.057 -1.832 0.367 39 . 16226 CTG HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 55.389 . 128.930 . 80.072 . -5.874 -0.475 2.871 40 . 16226 CTG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING P O5' no N 1 . 16226 CTG 2 . DOUB P OP1 no N 2 . 16226 CTG 3 . SING P OP3 no N 3 . 16226 CTG 4 . SING P OP2 no N 4 . 16226 CTG 5 . SING OP2 HOP2 no N 5 . 16226 CTG 6 . SING O5' C5' no N 6 . 16226 CTG 7 . SING C5' C4' no N 7 . 16226 CTG 8 . SING C5' H5' no N 8 . 16226 CTG 9 . SING C5' H5'' no N 9 . 16226 CTG 10 . SING C4' C3' no N 10 . 16226 CTG 11 . SING C4' O4' no N 11 . 16226 CTG 12 . SING C4' H4' no N 12 . 16226 CTG 13 . SING O4' C1' no N 13 . 16226 CTG 14 . SING C1' N1 no N 14 . 16226 CTG 15 . SING C1' C2' no N 15 . 16226 CTG 16 . SING C1' H1' no N 16 . 16226 CTG 17 . SING N1 C2 no N 17 . 16226 CTG 18 . SING N1 C6 no N 18 . 16226 CTG 19 . SING C6 C5 no N 19 . 16226 CTG 20 . SING C6 O6 no N 20 . 16226 CTG 21 . SING C6 H6 no N 21 . 16226 CTG 22 . SING O6 HO6 no N 22 . 16226 CTG 23 . SING C2 N3 no N 23 . 16226 CTG 24 . DOUB C2 O2 no N 24 . 16226 CTG 25 . SING N3 C4 no N 25 . 16226 CTG 26 . SING N3 H3 no N 26 . 16226 CTG 27 . SING C4 C5 no N 27 . 16226 CTG 28 . DOUB C4 O4 no N 28 . 16226 CTG 29 . SING C5 C5M no N 29 . 16226 CTG 30 . SING C5 O5 no N 30 . 16226 CTG 31 . SING C5M H71 no N 31 . 16226 CTG 32 . SING C5M H72 no N 32 . 16226 CTG 33 . SING C5M H73 no N 33 . 16226 CTG 34 . SING O5 HO5 no N 34 . 16226 CTG 35 . SING C2' C3' no N 35 . 16226 CTG 36 . SING C2' H2' no N 36 . 16226 CTG 37 . SING C2' H2'' no N 37 . 16226 CTG 38 . SING C3' O3' no N 38 . 16226 CTG 39 . SING C3' H3' no N 39 . 16226 CTG 40 . SING O3' HO3' no N 40 . 16226 CTG 41 . SING OP3 HOP3 no N 41 . 16226 CTG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16226 _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(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ . . . 1 $DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ . . 1 . . mM . . . . 16226 1 2 DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ . . . 2 $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ . . 1 . . mM . . . . 16226 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16226 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16226 1 5 'sodium azide' 'natural abundance' . . . . . . 10 . . uM . . . . 16226 1 6 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 16226 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16226 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ . . . 1 $DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ . . . . . mM . . . . 16226 2 2 DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ . . . 2 $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ . . . . . mM . . . . 16226 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16226 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16226 2 5 'sodium azide' 'natural abundance' . . . . . . 10 . . uM . . . . 16226 2 6 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 16226 2 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 16226 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 16226 1 pH 7.0 . pH 16226 1 pressure 1.0 . atm 16226 1 temperature 303 . K 16226 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16226 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 16226 2 pH 7.0 . pH 16226 2 pressure 1.0 . atm 16226 2 temperature 278 . K 16226 2 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 16226 _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' . . 16226 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16226 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16226 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16226 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16226 2 'data analysis' 16226 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16226 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16226 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16226 3 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 16226 _Software.ID 4 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Borgias, B.A. & James, T.L.' . . 16226 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'restraint generation' 16226 4 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 16226 _Software.ID 5 _Software.Name CORMA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'James T.L.' . . 16226 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 16226 5 stop_ save_ save_CURVES _Software.Sf_category software _Software.Sf_framecode CURVES _Software.Entry_ID 16226 _Software.ID 6 _Software.Name CURVES _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lavery, R. and Sklenar, H' . . 16226 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16226 6 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16226 _Software.ID 7 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16226 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16226 7 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 16226 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16226 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16226 _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 . . . 16226 1 2 spectrometer_2 Bruker Avance . 600 . . . 16226 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 16226 _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 . . . . . . . . . . . . . . . . . . . . . 16226 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16226 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 16226 1 4 '2D 31P-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16226 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 16226 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 16226 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 16226 _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' . . . 16226 1 2 '2D 1H-1H COSY' . . . 16226 1 3 '2D 1H-1H NOESY' . . . 16226 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 5.847 0.002 . . . . . . 1 G H1' . 16226 1 2 . 1 1 1 1 DG H2' H 1 2.477 0.004 . . . . . . 1 G H2' . 16226 1 3 . 1 1 1 1 DG H2'' H 1 2.631 0.011 . 2 . . . . 1 G H2'' . 16226 1 4 . 1 1 1 1 DG H3' H 1 4.660 0.004 . . . . . . 1 G H3' . 16226 1 5 . 1 1 1 1 DG H4' H 1 4.072 0.004 . . . . . . 1 G H4' . 16226 1 6 . 1 1 1 1 DG H5' H 1 3.590 0.003 . . . . . . 1 G H5' . 16226 1 7 . 1 1 1 1 DG H5'' H 1 3.612 0.017 . 2 . . . . 1 G H5'' . 16226 1 8 . 1 1 1 1 DG H8 H 1 7.788 0.001 . 1 . . . . 1 G H8 . 16226 1 9 . 1 1 2 2 DT H1' H 1 5.742 0.006 . . . . . . 2 T H1' . 16226 1 10 . 1 1 2 2 DT H2' H 1 2.020 0.005 . . . . . . 2 T H2' . 16226 1 11 . 1 1 2 2 DT H2'' H 1 2.366 0.004 . 2 . . . . 2 T H2'' . 16226 1 12 . 1 1 2 2 DT H3 H 1 13.620 0.000 . 1 . . . . 2 T H3 . 16226 1 13 . 1 1 2 2 DT H3' H 1 4.742 0.005 . . . . . . 2 T H3' . 16226 1 14 . 1 1 2 2 DT H4' H 1 4.083 0.006 . . . . . . 2 T H4' . 16226 1 15 . 1 1 2 2 DT H5' H 1 3.972 0.004 . . . . . . 2 T H5' . 16226 1 16 . 1 1 2 2 DT H6 H 1 7.202 0.002 . 1 . . . . 2 T H6 . 16226 1 17 . 1 1 2 2 DT H71 H 1 1.227 0.003 . . . . . . 2 T H7 . 16226 1 18 . 1 1 2 2 DT H72 H 1 1.227 0.003 . . . . . . 2 T H7 . 16226 1 19 . 1 1 2 2 DT H73 H 1 1.227 0.003 . . . . . . 2 T H7 . 16226 1 20 . 1 1 3 3 DG H1 H 1 12.605 0.004 . 1 . . . . 3 G H1 . 16226 1 21 . 1 1 3 3 DG H1' H 1 5.734 0.004 . . . . . . 3 G H1' . 16226 1 22 . 1 1 3 3 DG H2' H 1 2.453 0.005 . . . . . . 3 G H2' . 16226 1 23 . 1 1 3 3 DG H2'' H 1 2.545 0.007 . 2 . . . . 3 G H2'' . 16226 1 24 . 1 1 3 3 DG H3' H 1 4.820 0.004 . . . . . . 3 G H3' . 16226 1 25 . 1 1 3 3 DG H4' H 1 4.207 0.007 . . . . . . 3 G H4' . 16226 1 26 . 1 1 3 3 DG H5' H 1 3.846 0.006 . . . . . . 3 G H5' . 16226 1 27 . 1 1 3 3 DG H8 H 1 7.713 0.002 . 1 . . . . 3 G H8 . 16226 1 28 . 1 1 3 3 DG H22 H 1 6.364 0.000 . 2 . . . . 3 G H22 . 16226 1 29 . 1 1 4 4 DC H1' H 1 5.622 0.003 . . . . . . 4 C H1' . 16226 1 30 . 1 1 4 4 DC H2' H 1 1.711 0.007 . . . . . . 4 C H2' . 16226 1 31 . 1 1 4 4 DC H2'' H 1 2.195 0.004 . 2 . . . . 4 C H2'' . 16226 1 32 . 1 1 4 4 DC H3' H 1 4.658 0.005 . . . . . . 4 C H3' . 16226 1 33 . 1 1 4 4 DC H4' H 1 4.020 0.003 . . . . . . 4 C H4' . 16226 1 34 . 1 1 4 4 DC H5 H 1 5.147 0.004 . 1 . . . . 4 C H5 . 16226 1 35 . 1 1 4 4 DC H5' H 1 3.970 0.005 . . . . . . 4 C H5' . 16226 1 36 . 1 1 4 4 DC H5'' H 1 4.050 0.003 . 2 . . . . 4 C H5'' . 16226 1 37 . 1 1 4 4 DC H6 H 1 7.082 0.002 . 1 . . . . 4 C H6 . 16226 1 38 . 1 1 4 4 DC H42 H 1 8.100 0.001 . 2 . . . . 4 C H42 . 16226 1 39 . 1 1 5 5 DG H1 H 1 12.821 0.007 . 1 . . . . 5 G H1 . 16226 1 40 . 1 1 5 5 DG H1' H 1 5.895 0.005 . . . . . . 5 G H1' . 16226 1 41 . 1 1 5 5 DG H2' H 1 2.405 0.005 . . . . . . 5 G H2' . 16226 1 42 . 1 1 5 5 DG H2'' H 1 2.561 0.004 . 2 . . . . 5 G H2'' . 16226 1 43 . 1 1 5 5 DG H3' H 1 4.787 0.003 . . . . . . 5 G H3' . 16226 1 44 . 1 1 5 5 DG H4' H 1 4.180 0.003 . . . . . . 5 G H4' . 16226 1 45 . 1 1 5 5 DG H5' H 1 3.917 0.027 . . . . . . 5 G H5' . 16226 1 46 . 1 1 5 5 DG H5'' H 1 3.872 0.010 . 2 . . . . 5 G H5'' . 16226 1 47 . 1 1 5 5 DG H8 H 1 7.719 0.002 . 1 . . . . 5 G H8 . 16226 1 48 . 1 1 6 6 CTG H1' H 1 5.462 0.002 . . . . . . 6 TG H1' . 16226 1 49 . 1 1 6 6 CTG H2' H 1 2.061 0.003 . . . . . . 6 TG H2' . 16226 1 50 . 1 1 6 6 CTG H2'' H 1 2.061 0.003 . . . . . . 6 TG H2'' . 16226 1 51 . 1 1 6 6 CTG H3' H 1 4.530 0.002 . . . . . . 6 TG H3' . 16226 1 52 . 1 1 6 6 CTG H4' H 1 4.015 0.003 . . . . . . 6 TG H4' . 16226 1 53 . 1 1 6 6 CTG H5' H 1 4.097 0.000 . . . . . . 6 TG H5' . 16226 1 54 . 1 1 6 6 CTG H6 H 1 4.698 0.003 . . . . . . 6 TG H6 . 16226 1 55 . 1 1 6 6 CTG H71 H 1 0.912 0.004 . . . . . . 6 TG M7 . 16226 1 56 . 1 1 6 6 CTG H72 H 1 0.912 0.004 . . . . . . 6 TG M7 . 16226 1 57 . 1 1 6 6 CTG H73 H 1 0.912 0.004 . . . . . . 6 TG M7 . 16226 1 58 . 1 1 7 7 DG H1 H 1 12.671 0.004 . 1 . . . . 7 G H1 . 16226 1 59 . 1 1 7 7 DG H1' H 1 5.880 0.005 . . . . . . 7 G H1' . 16226 1 60 . 1 1 7 7 DG H2' H 1 2.493 0.007 . . . . . . 7 G H2' . 16226 1 61 . 1 1 7 7 DG H2'' H 1 2.700 0.004 . 2 . . . . 7 G H2'' . 16226 1 62 . 1 1 7 7 DG H3' H 1 4.774 0.003 . . . . . . 7 G H3' . 16226 1 63 . 1 1 7 7 DG H4' H 1 4.219 0.010 . . . . . . 7 G H4' . 16226 1 64 . 1 1 7 7 DG H5' H 1 3.845 0.012 . . . . . . 7 G H5' . 16226 1 65 . 1 1 7 7 DG H5'' H 1 3.839 0.004 . 2 . . . . 7 G H5'' . 16226 1 66 . 1 1 7 7 DG H8 H 1 7.811 0.002 . 1 . . . . 7 G H8 . 16226 1 67 . 1 1 7 7 DG H22 H 1 6.329 0.000 . 2 . . . . 7 G H22 . 16226 1 68 . 1 1 8 8 DT H1' H 1 5.934 0.009 . . . . . . 8 T H1' . 16226 1 69 . 1 1 8 8 DT H2' H 1 2.005 0.005 . . . . . . 8 T H2' . 16226 1 70 . 1 1 8 8 DT H2'' H 1 2.454 0.004 . 2 . . . . 8 T H2'' . 16226 1 71 . 1 1 8 8 DT H3 H 1 13.760 0.004 . 1 . . . . 8 T H3 . 16226 1 72 . 1 1 8 8 DT H3' H 1 4.729 0.003 . . . . . . 8 T H3' . 16226 1 73 . 1 1 8 8 DT H4' H 1 4.095 0.005 . . . . . . 8 T H4' . 16226 1 74 . 1 1 8 8 DT H5' H 1 4.054 0.007 . . . . . . 8 T H5' . 16226 1 75 . 1 1 8 8 DT H5'' H 1 4.005 0.003 . 2 . . . . 8 T H5'' . 16226 1 76 . 1 1 8 8 DT H6 H 1 7.129 0.001 . 1 . . . . 8 T H6 . 16226 1 77 . 1 1 8 8 DT H71 H 1 1.162 0.003 . . . . . . 8 T H7 . 16226 1 78 . 1 1 8 8 DT H72 H 1 1.162 0.003 . . . . . . 8 T H7 . 16226 1 79 . 1 1 8 8 DT H73 H 1 1.162 0.003 . . . . . . 8 T H7 . 16226 1 80 . 1 1 9 9 DT H1' H 1 5.963 0.006 . . . . . . 9 T H1' . 16226 1 81 . 1 1 9 9 DT H2' H 1 1.997 0.006 . . . . . . 9 T H2' . 16226 1 82 . 1 1 9 9 DT H2'' H 1 2.438 0.007 . 2 . . . . 9 T H2'' . 16226 1 83 . 1 1 9 9 DT H3 H 1 13.841 0.003 . 1 . . . . 9 T H3 . 16226 1 84 . 1 1 9 9 DT H3' H 1 4.732 0.004 . . . . . . 9 T H3' . 16226 1 85 . 1 1 9 9 DT H4' H 1 4.025 0.013 . . . . . . 9 T H4' . 16226 1 86 . 1 1 9 9 DT H5' H 1 3.972 0.016 . . . . . . 9 T H5' . 16226 1 87 . 1 1 9 9 DT H5'' H 1 4.016 0.002 . 2 . . . . 9 T H5'' . 16226 1 88 . 1 1 9 9 DT H6 H 1 7.299 0.002 . 1 . . . . 9 T H6 . 16226 1 89 . 1 1 9 9 DT H71 H 1 1.468 0.004 . . . . . . 9 T H7 . 16226 1 90 . 1 1 9 9 DT H72 H 1 1.468 0.004 . . . . . . 9 T H7 . 16226 1 91 . 1 1 9 9 DT H73 H 1 1.468 0.004 . . . . . . 9 T H7 . 16226 1 92 . 1 1 10 10 DT H1' H 1 5.670 0.002 . . . . . . 10 T H1' . 16226 1 93 . 1 1 10 10 DT H2' H 1 1.834 0.005 . . . . . . 10 T H2' . 16226 1 94 . 1 1 10 10 DT H2'' H 1 2.207 0.005 . 2 . . . . 10 T H2'' . 16226 1 95 . 1 1 10 10 DT H3 H 1 13.763 0.004 . 1 . . . . 10 T H3 . 16226 1 96 . 1 1 10 10 DT H3' H 1 4.732 0.004 . . . . . . 10 T H3' . 16226 1 97 . 1 1 10 10 DT H4' H 1 4.048 0.008 . . . . . . 10 T H4' . 16226 1 98 . 1 1 10 10 DT H5' H 1 3.965 0.012 . . . . . . 10 T H5' . 16226 1 99 . 1 1 10 10 DT H5'' H 1 3.929 0.000 . 2 . . . . 10 T H5'' . 16226 1 100 . 1 1 10 10 DT H6 H 1 7.158 0.002 . 1 . . . . 10 T H6 . 16226 1 101 . 1 1 10 10 DT H71 H 1 1.566 0.004 . . . . . . 10 T H7 . 16226 1 102 . 1 1 10 10 DT H72 H 1 1.566 0.004 . . . . . . 10 T H7 . 16226 1 103 . 1 1 10 10 DT H73 H 1 1.566 0.004 . . . . . . 10 T H7 . 16226 1 104 . 1 1 11 11 DG H1 H 1 12.503 0.003 . 1 . . . . 11 G H1 . 16226 1 105 . 1 1 11 11 DG H1' H 1 5.912 0.004 . . . . . . 11 G H1' . 16226 1 106 . 1 1 11 11 DG H2' H 1 2.545 0.004 . . . . . . 11 G H2' . 16226 1 107 . 1 1 11 11 DG H3' H 1 4.840 0.006 . . . . . . 11 G H3' . 16226 1 108 . 1 1 11 11 DG H4' H 1 4.237 0.005 . . . . . . 11 G H4' . 16226 1 109 . 1 1 11 11 DG H5' H 1 3.972 0.004 . . . . . . 11 G H5' . 16226 1 110 . 1 1 11 11 DG H8 H 1 7.805 0.002 . 1 . . . . 11 G H8 . 16226 1 111 . 1 1 11 11 DG H22 H 1 6.487 0.000 . 2 . . . . 11 G H22 . 16226 1 112 . 1 1 12 12 DT H1' H 1 6.081 0.004 . . . . . . 12 T H1' . 16226 1 113 . 1 1 12 12 DT H2' H 1 2.099 0.005 . . . . . . 12 T H2' . 16226 1 114 . 1 1 12 12 DT H3' H 1 4.384 0.003 . . . . . . 12 T H3' . 16226 1 115 . 1 1 12 12 DT H4' H 1 3.926 0.005 . . . . . . 12 T H4' . 16226 1 116 . 1 1 12 12 DT H5' H 1 4.076 0.004 . . . . . . 12 T H5' . 16226 1 117 . 1 1 12 12 DT H6 H 1 7.264 0.002 . 1 . . . . 12 T H6 . 16226 1 118 . 1 1 12 12 DT H71 H 1 1.468 0.003 . . . . . . 12 T H7 . 16226 1 119 . 1 1 12 12 DT H72 H 1 1.468 0.003 . . . . . . 12 T H7 . 16226 1 120 . 1 1 12 12 DT H73 H 1 1.468 0.003 . . . . . . 12 T H7 . 16226 1 121 . 2 2 1 1 DA H1' H 1 6.008 0.004 . . . . . . 13 A H1' . 16226 1 122 . 2 2 1 1 DA H2 H 1 7.821 0.002 . 1 . . . . 13 A H2 . 16226 1 123 . 2 2 1 1 DA H2' H 1 2.429 0.005 . . . . . . 13 A H2' . 16226 1 124 . 2 2 1 1 DA H2'' H 1 2.579 0.006 . 2 . . . . 13 A H2'' . 16226 1 125 . 2 2 1 1 DA H3' H 1 4.664 0.003 . . . . . . 13 A H3' . 16226 1 126 . 2 2 1 1 DA H4' H 1 4.073 0.003 . . . . . . 13 A H4' . 16226 1 127 . 2 2 1 1 DA H5' H 1 3.554 0.003 . . . . . . 13 A H5' . 16226 1 128 . 2 2 1 1 DA H8 H 1 8.020 0.001 . 1 . . . . 13 A H8 . 16226 1 129 . 2 2 2 2 DC H1' H 1 5.025 0.004 . . . . . . 14 C H1' . 16226 1 130 . 2 2 2 2 DC H2' H 1 1.828 0.006 . . . . . . 14 C H2' . 16226 1 131 . 2 2 2 2 DC H2'' H 1 2.070 0.005 . 2 . . . . 14 C H2'' . 16226 1 132 . 2 2 2 2 DC H3' H 1 4.619 0.005 . . . . . . 14 C H3' . 16226 1 133 . 2 2 2 2 DC H4' H 1 3.932 0.005 . . . . . . 14 C H4' . 16226 1 134 . 2 2 2 2 DC H5 H 1 5.347 0.005 . 1 . . . . 14 C H5 . 16226 1 135 . 2 2 2 2 DC H5' H 1 3.898 0.020 . . . . . . 14 C H5' . 16226 1 136 . 2 2 2 2 DC H5'' H 1 3.880 0.000 . 2 . . . . 14 C H5'' . 16226 1 137 . 2 2 2 2 DC H41 H 1 7.247 0.002 . 1 . . . . 14 C H41 . 16226 1 138 . 2 2 2 2 DC H42 H 1 8.160 0.000 . . . . . . 14 C H42 . 16226 1 139 . 2 2 3 3 DA H1' H 1 5.594 0.003 . . . . . . 15 A H1' . 16226 1 140 . 2 2 3 3 DA H2 H 1 7.098 0.001 . 1 . . . . 15 A H2 . 16226 1 141 . 2 2 3 3 DA H2' H 1 2.568 0.005 . . . . . . 15 A H2' . 16226 1 142 . 2 2 3 3 DA H2'' H 1 2.661 0.007 . 2 . . . . 15 A H2'' . 16226 1 143 . 2 2 3 3 DA H3' H 1 4.878 0.004 . . . . . . 15 A H3' . 16226 1 144 . 2 2 3 3 DA H4' H 1 4.197 0.004 . . . . . . 15 A H4' . 16226 1 145 . 2 2 3 3 DA H5' H 1 3.839 0.011 . . . . . . 15 A H5' . 16226 1 146 . 2 2 3 3 DA H5'' H 1 3.942 0.006 . 2 . . . . 15 A H5'' . 16226 1 147 . 2 2 3 3 DA H8 H 1 8.046 0.001 . 1 . . . . 15 A H8 . 16226 1 148 . 2 2 3 3 DA H62 H 1 5.997 0.000 . 2 . . . . 15 A H62 . 16226 1 149 . 2 2 4 4 DA H1' H 1 5.698 0.004 . . . . . . 16 A H1' . 16226 1 150 . 2 2 4 4 DA H2 H 1 7.035 0.002 . 1 . . . . 16 A H2 . 16226 1 151 . 2 2 4 4 DA H2' H 1 2.457 0.004 . . . . . . 16 A H2' . 16226 1 152 . 2 2 4 4 DA H2'' H 1 2.647 0.007 . 2 . . . . 16 A H2'' . 16226 1 153 . 2 2 4 4 DA H3' H 1 4.887 0.004 . . . . . . 16 A H3' . 16226 1 154 . 2 2 4 4 DA H4' H 1 4.258 0.004 . . . . . . 16 A H4' . 16226 1 155 . 2 2 4 4 DA H5' H 1 4.042 0.010 . . . . . . 16 A H5' . 16226 1 156 . 2 2 4 4 DA H5'' H 1 4.049 0.002 . 2 . . . . 16 A H5'' . 16226 1 157 . 2 2 4 4 DA H8 H 1 7.941 0.002 . 1 . . . . 16 A H8 . 16226 1 158 . 2 2 4 4 DA H61 H 1 7.288 0.000 . 2 . . . . 16 A H61 . 16226 1 159 . 2 2 4 4 DA H62 H 1 5.822 0.002 . 2 . . . . 16 A H62 . 16226 1 160 . 2 2 5 5 DA H1' H 1 5.866 0.004 . . . . . . 17 A H1' . 16226 1 161 . 2 2 5 5 DA H2 H 1 7.468 0.025 . 1 . . . . 17 A H2 . 16226 1 162 . 2 2 5 5 DA H2' H 1 2.351 0.005 . . . . . . 17 A H2' . 16226 1 163 . 2 2 5 5 DA H2'' H 1 2.618 0.005 . 2 . . . . 17 A H2'' . 16226 1 164 . 2 2 5 5 DA H3' H 1 4.804 0.003 . . . . . . 17 A H3' . 16226 1 165 . 2 2 5 5 DA H4' H 1 4.246 0.004 . . . . . . 17 A H4' . 16226 1 166 . 2 2 5 5 DA H5' H 1 4.060 0.004 . . . . . . 17 A H5' . 16226 1 167 . 2 2 5 5 DA H8 H 1 7.857 0.001 . 1 . . . . 17 A H8 . 16226 1 168 . 2 2 5 5 DA H62 H 1 5.675 0.000 . 2 . . . . 17 A H62 . 16226 1 169 . 2 2 6 6 DC H1' H 1 5.559 0.002 . . . . . . 18 C H1' . 16226 1 170 . 2 2 6 6 DC H2' H 1 1.719 0.004 . . . . . . 18 C H2' . 16226 1 171 . 2 2 6 6 DC H2'' H 1 2.186 0.006 . 2 . . . . 18 C H2'' . 16226 1 172 . 2 2 6 6 DC H3' H 1 4.527 0.003 . . . . . . 18 C H3' . 16226 1 173 . 2 2 6 6 DC H4' H 1 4.009 0.005 . . . . . . 18 C H4' . 16226 1 174 . 2 2 6 6 DC H5 H 1 4.988 0.006 . 1 . . . . 18 C H5 . 16226 1 175 . 2 2 6 6 DC H5' H 1 3.919 0.006 . . . . . . 18 C H5' . 16226 1 176 . 2 2 6 6 DC H5'' H 1 4.046 0.004 . 2 . . . . 18 C H5'' . 16226 1 177 . 2 2 6 6 DC H6 H 1 6.954 0.002 . 1 . . . . 18 C H6 . 16226 1 178 . 2 2 6 6 DC H42 H 1 7.803 0.000 . 2 . . . . 18 C H42 . 16226 1 179 . 2 2 7 7 DG H1' H 1 5.598 0.009 . . . . . . 19 G H1' . 16226 1 180 . 2 2 7 7 DG H2' H 1 2.149 0.004 . . . . . . 19 G H2' . 16226 1 181 . 2 2 7 7 DG H2'' H 1 2.361 0.004 . 2 . . . . 19 G H2'' . 16226 1 182 . 2 2 7 7 DG H3' H 1 4.678 0.004 . . . . . . 19 G H3' . 16226 1 183 . 2 2 7 7 DG H4' H 1 4.018 0.004 . . . . . . 19 G H4' . 16226 1 184 . 2 2 7 7 DG H5' H 1 3.879 0.007 . . . . . . 19 G H5' . 16226 1 185 . 2 2 7 7 DG H5'' H 1 3.917 0.007 . 2 . . . . 19 G H5'' . 16226 1 186 . 2 2 7 7 DG H8 H 1 7.420 0.001 . 1 . . . . 19 G H8 . 16226 1 187 . 2 2 8 8 DC H1' H 1 5.440 0.003 . . . . . . 20 C H1' . 16226 1 188 . 2 2 8 8 DC H2' H 1 1.888 0.005 . . . . . . 20 C H2' . 16226 1 189 . 2 2 8 8 DC H2'' H 1 2.182 0.006 . 2 . . . . 20 C H2'' . 16226 1 190 . 2 2 8 8 DC H3' H 1 4.661 0.005 . . . . . . 20 C H3' . 16226 1 191 . 2 2 8 8 DC H4' H 1 3.980 0.002 . . . . . . 20 C H4' . 16226 1 192 . 2 2 8 8 DC H5 H 1 5.174 0.003 . 1 . . . . 20 C H5 . 16226 1 193 . 2 2 8 8 DC H5' H 1 3.884 0.006 . . . . . . 20 C H5' . 16226 1 194 . 2 2 8 8 DC H6 H 1 7.190 0.002 . 1 . . . . 20 C H6 . 16226 1 195 . 2 2 9 9 DG H1 H 1 12.777 0.003 . 1 . . . . 21 G H1 . 16226 1 196 . 2 2 9 9 DG H1' H 1 5.732 0.006 . . . . . . 21 G H1' . 16226 1 197 . 2 2 9 9 DG H2' H 1 2.472 0.004 . . . . . . 21 G H2' . 16226 1 198 . 2 2 9 9 DG H2'' H 1 2.556 0.008 . 2 . . . . 21 G H2'' . 16226 1 199 . 2 2 9 9 DG H3' H 1 4.815 0.007 . . . . . . 21 G H3' . 16226 1 200 . 2 2 9 9 DG H4' H 1 4.203 0.006 . . . . . . 21 G H4' . 16226 1 201 . 2 2 9 9 DG H5' H 1 3.982 0.006 . . . . . . 21 G H5' . 16226 1 202 . 2 2 9 9 DG H5'' H 1 3.843 0.000 . 2 . . . . 21 G H5'' . 16226 1 203 . 2 2 9 9 DG H8 H 1 7.715 0.002 . 1 . . . . 21 G H8 . 16226 1 204 . 2 2 9 9 DG H22 H 1 6.304 0.000 . 2 . . . . 21 G H22 . 16226 1 205 . 2 2 10 10 DC H1' H 1 5.483 0.003 . . . . . . 22 C H1' . 16226 1 206 . 2 2 10 10 DC H2' H 1 1.842 0.011 . . . . . . 22 C H2' . 16226 1 207 . 2 2 10 10 DC H2'' H 1 2.206 0.004 . 2 . . . . 22 C H2'' . 16226 1 208 . 2 2 10 10 DC H3' H 1 4.662 0.003 . . . . . . 22 C H3' . 16226 1 209 . 2 2 10 10 DC H4' H 1 4.023 0.000 . . . . . . 22 C H4' . 16226 1 210 . 2 2 10 10 DC H5 H 1 5.280 0.007 . 1 . . . . 22 C H5 . 16226 1 211 . 2 2 10 10 DC H6 H 1 7.193 0.002 . 1 . . . . 22 C H6 . 16226 1 212 . 2 2 10 10 DC H42 H 1 8.217 0.000 . 2 . . . . 22 C H42 . 16226 1 213 . 2 2 11 11 DA H1' H 1 6.101 0.004 . . . . . . 23 A H1' . 16226 1 214 . 2 2 11 11 DA H2 H 1 7.692 0.023 . 1 . . . . 23 A H2 . 16226 1 215 . 2 2 11 11 DA H2' H 1 2.529 0.005 . . . . . . 23 A H2' . 16226 1 216 . 2 2 11 11 DA H2'' H 1 2.706 0.005 . 2 . . . . 23 A H2'' . 16226 1 217 . 2 2 11 11 DA H3' H 1 4.850 0.003 . . . . . . 23 A H3' . 16226 1 218 . 2 2 11 11 DA H4' H 1 4.236 0.006 . . . . . . 23 A H4' . 16226 1 219 . 2 2 11 11 DA H5' H 1 3.994 0.009 . . . . . . 23 A H5' . 16226 1 220 . 2 2 11 11 DA H5'' H 1 3.944 0.001 . 2 . . . . 23 A H5'' . 16226 1 221 . 2 2 11 11 DA H8 H 1 8.102 0.002 . 1 . . . . 23 A H8 . 16226 1 222 . 2 2 12 12 DC H1' H 1 5.920 0.002 . . . . . . 24 C H1' . 16226 1 223 . 2 2 12 12 DC H2' H 1 1.938 0.003 . . . . . . 24 C H2' . 16226 1 224 . 2 2 12 12 DC H2'' H 1 1.988 0.007 . 2 . . . . 24 C H2'' . 16226 1 225 . 2 2 12 12 DC H3' H 1 4.307 0.003 . . . . . . 24 C H3' . 16226 1 226 . 2 2 12 12 DC H4' H 1 3.862 0.002 . . . . . . 24 C H4' . 16226 1 227 . 2 2 12 12 DC H5 H 1 5.244 0.006 . 1 . . . . 24 C H5 . 16226 1 228 . 2 2 12 12 DC H5' H 1 3.903 0.005 . . . . . . 24 C H5' . 16226 1 229 . 2 2 12 12 DC H5'' H 1 3.866 0.010 . 2 . . . . 24 C H5'' . 16226 1 230 . 2 2 12 12 DC H6 H 1 7.207 0.002 . 1 . . . . 24 C H6 . 16226 1 stop_ save_