data_16225 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16225 _Entry.Title ; Solution Structure of cis-5R,6S-thymine glycol opposite complementary adenine 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 adenine Thymine glycol is in equilibrium between cis-5R,6S-TG and trans-5R,6R-TG. 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 dA with TG CH3 in an equatorial 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. . 16225 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' . 16225 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 16225 NMR . 16225 'Thymine Glycol' . 16225 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16225 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 231 16225 '31P chemical shifts' 20 16225 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' 16225 1 . . 2010-05-27 2009-03-24 original author 'original release' 16225 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16222 'FAG mutant in chain 1 of 10 residue DNA' 16225 BMRB 16223 'FAG mutant in single chain of 4 residue DNA' 16225 BMRB 16226 'TG mutant at 6 in chain 1 of 12 residue DNA' 16225 PDB 2KH6 'BMRB Entry Tracking System' 16225 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16225 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19892827 _Citation.Full_citation . _Citation.Title "Binding of the human nucleotide excision repair proteins XPA and XPC/HR23B to the 5R-thymine glycol lesion and structure of the cis-(5R,6S) thymine glycol epimer in the 5'-GTgG-3' sequence: destabilization of two base pairs at the lesion site" _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 38 _Citation.Journal_issue 2 _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 428 _Citation.Page_last 440 _Citation.Year 2010 _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. . 16225 1 2 Marina Roginskaya . . . 16225 1 3 Yue Zou . . . 16225 1 4 Alvin Altamirano . . . 16225 1 5 Ashis Basu . K. . 16225 1 6 Michael Stone . P. . 16225 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DNA 16225 1 'Thymine Glycol' 16225 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16225 _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 . . . 16225 1 2 'DNA (5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DAP*DCP*DGP*DCP*DAP*DC)-3')' 2 $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DAP*DCP*DGP*DCP*DAP*DC)-3') B . yes native no no . . . 16225 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 16225 _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 . 16225 1 2 . DT . 16225 1 3 . DG . 16225 1 4 . DC . 16225 1 5 . DG . 16225 1 6 . CTG . 16225 1 7 . DG . 16225 1 8 . DT . 16225 1 9 . DT . 16225 1 10 . DT . 16225 1 11 . DG . 16225 1 12 . DT . 16225 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 16225 1 . DT 2 2 16225 1 . DG 3 3 16225 1 . DC 4 4 16225 1 . DG 5 5 16225 1 . CTG 6 6 16225 1 . DG 7 7 16225 1 . DT 8 8 16225 1 . DT 9 9 16225 1 . DT 10 10 16225 1 . DG 11 11 16225 1 . DT 12 12 16225 1 stop_ save_ save_DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DAP*DCP*DGP*DCP*DAP*DC)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DAP*DCP*DGP*DCP*DAP*DC)-3') _Entity.Entry_ID 16225 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DAP*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 ACAAACACGCAC _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 3609.425 _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 . 16225 2 2 . DC . 16225 2 3 . DA . 16225 2 4 . DA . 16225 2 5 . DA . 16225 2 6 . DC . 16225 2 7 . DA . 16225 2 8 . DC . 16225 2 9 . DG . 16225 2 10 . DC . 16225 2 11 . DA . 16225 2 12 . DC . 16225 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 16225 2 . DC 2 2 16225 2 . DA 3 3 16225 2 . DA 4 4 16225 2 . DA 5 5 16225 2 . DC 6 6 16225 2 . DA 7 7 16225 2 . DC 8 8 16225 2 . DG 9 9 16225 2 . DC 10 10 16225 2 . DA 11 11 16225 2 . DC 12 12 16225 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 16225 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16225 1 2 2 $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DAP*DCP*DGP*DCP*DAP*DC)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16225 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 16225 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16225 1 2 2 $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DAP*DCP*DGP*DCP*DAP*DC)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16225 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 16225 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 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 16225 CTG CC1(C(N(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 16225 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 16225 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 16225 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 16225 CTG O=C1N(C(O)C(O)(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 16225 CTG QWAYKDYQHLTLIL-RAUKXDPJDR InChIKey InChI 1.02b 16225 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 16225 CTG '5,6-dihydroxythymidine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 16225 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 C1' . C1' . . C . . R 0 . . . . . . . . . . 49.872 . 129.815 . 80.382 . 1.157 -0.778 1.657 . . 16225 CTG C2 . C2 . . C . . N 0 . . . . . . . . . . 49.248 . 127.509 . 80.703 . 2.017 -2.285 -0.095 . . 16225 CTG C2' . C2' . . C . . N 0 . . . . . . . . . . 50.529 . 130.611 . 81.511 . 0.710 0.360 0.754 . . 16225 CTG C3' . C3' . . C . . S 0 . . . . . . . . . . 50.845 . 131.947 . 80.841 . 0.008 1.286 1.720 . . 16225 CTG C4 . C4 . . C . . N 0 . . . . . . . . . . 50.895 . 125.687 . 80.756 . 1.214 -4.666 -0.157 . . 16225 CTG C4' . C4' . . C . . R 0 . . . . . . . . . . 50.892 . 131.674 . 79.345 . -0.611 0.328 2.728 . . 16225 CTG C5 . C5 . . C . . R 0 . . . . . . . . . . 51.866 . 126.592 . 79.975 . 0.621 -4.447 1.226 . . 16225 CTG C5' . C5' . . C . . N 0 . . . . . . . . . . 52.306 . 131.537 . 78.830 . -2.005 -0.136 2.327 . . 16225 CTG C5M . C5M . . C . . N 0 . . . . . . . . . . 51.588 . 126.505 . 78.480 . 1.678 -4.780 2.284 . . 16225 CTG C6 . C6 . . C . . S 0 . . . . . . . . . . 51.645 . 128.034 . 80.479 . 0.126 -3.006 1.357 . . 16225 CTG H1' . H1' . . H . . N 0 . . . . . . . . . . 48.793 . 129.833 . 80.596 . 2.163 -0.604 2.054 . . 16225 CTG H2' . H2' . . H . . N 0 . . . . . . . . . . 49.853 . 130.735 . 82.370 . -0.003 -0.001 0.003 . . 16225 CTG H2'' . H2'' . . H . . N 0 . . . . . . . . . . 51.417 . 130.116 . 81.931 . 1.556 0.818 0.232 . . 16225 CTG H3 . H3 . . H . . N 0 . . . . . . . . . . 49.098 . 125.758 . 81.709 . 2.424 -3.718 -1.519 . . 16225 CTG H3' . H3' . . H . . N 0 . . . . . . . . . . 51.817 . 132.276 . 81.237 . -0.722 1.941 1.236 . . 16225 CTG H4' . H4' . . H . . N 0 . . . . . . . . . . 50.445 . 132.515 . 78.795 . -0.644 0.753 3.736 . . 16225 CTG H5' . H5' . . H . . N 0 . . . . . . . . . . 52.674 . 132.530 . 78.533 . -1.971 -0.654 1.366 . . 16225 CTG H5'' . H5'' . . H . . N 0 . . . . . . . . . . 52.299 . 130.848 . 77.972 . -2.683 0.718 2.254 . . 16225 CTG H6 . H6 . . H . . N 0 . . . . . . . . . . 52.234 . 128.750 . 79.887 . -0.195 -2.810 2.387 . . 16225 CTG H71 . H71 . . H . . N 0 . . . . . . . . . . 50.502 . 126.484 . 78.309 . 2.185 -5.718 2.040 . . 16225 CTG H72 . H72 . . H . . N 0 . . . . . . . . . . 52.022 . 127.381 . 77.975 . 2.430 -3.986 2.339 . . 16225 CTG H73 . H73 . . H . . N 0 . . . . . . . . . . 52.040 . 125.587 . 78.076 . 1.215 -4.884 3.270 . . 16225 CTG HO3' . HO3' . . H . . N 0 . . . . . . . . . . 50.010 . 133.111 . 82.174 . 1.769 2.118 1.819 . . 16225 CTG HO5 . HO5 . . H . . N 0 . . . . . . . . . . 53.686 . 126.106 . 79.409 . -0.139 -6.230 1.278 . . 16225 CTG HO6 . HO6 . . H . . N 0 . . . . . . . . . . 53.035 . 128.154 . 81.866 . -1.057 -1.832 0.367 . . 16225 CTG HOP2 . HOP2 . . H . . N 0 . . . . . . . . . . 55.389 . 128.930 . 80.072 . -5.874 -0.475 2.871 . . 16225 CTG HOP3 . HOP3 . . H . . N 0 . . . . . . . . . . . . . . . . -4.684 -2.823 1.313 . . 16225 CTG N1 . N1 . . N . . N 0 . . . . . . . . . . 50.241 . 128.384 . 80.326 . 1.164 -2.047 0.989 . . 16225 CTG N3 . N3 . . N . . N 0 . . . . . . . . . . 49.698 . 126.280 . 81.103 . 1.915 -3.568 -0.652 . . 16225 CTG O2 . O2 . . O . . N 0 . . . . . . . . . . 48.061 . 127.798 . 80.685 . 2.810 -1.457 -0.550 . . 16225 CTG O3' . O3' . . O . . N 0 . . . . . . . . . . 50.162 . 133.131 . 81.236 . 0.965 2.121 2.368 . . 16225 CTG O4 . O4 . . O . . N 0 . . . . . . . . . . 51.126 . 124.521 . 81.066 . 1.110 -5.728 -0.767 . . 16225 CTG O4' . O4' . . O . . N 0 . . . . . . . . . . 50.169 . 130.427 . 79.141 . 0.247 -0.829 2.764 . . 16225 CTG O5 . O5 . . O . . N 0 . . . . . . . . . . 53.220 . 126.194 . 80.232 . -0.480 -5.329 1.400 . . 16225 CTG O5' . O5' . . O . . N 0 . . . . . . . . . . 53.172 . 131.004 . 79.831 . -2.493 -1.028 3.315 . . 16225 CTG O6 . O6 . . O . . N 0 . . . . . . . . . . 52.086 . 128.132 . 81.841 . -1.008 -2.788 0.517 . . 16225 CTG OP1 . OP1 . . O . . N 0 . . . . . . . . . . 55.343 . 132.061 . 79.289 . -4.406 -2.599 4.208 . . 16225 CTG OP2 . OP2 . . O . . N 0 . . . . . . . . . . 55.269 . 129.779 . 80.481 . -4.901 -0.360 2.920 . . 16225 CTG OP3 . OP3 . . O . . N 0 . . . . . . . . . . . . . . . . -3.912 -2.311 1.636 . . 16225 CTG P . P . . P . . N 0 . . . . . . . . . . 54.703 . 130.735 . 79.486 . -3.968 -1.665 3.118 . . 16225 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' . . . . 16225 CTG 2 . DOUB P OP1 . . . . 16225 CTG 3 . SING P OP3 . . . . 16225 CTG 4 . SING P OP2 . . . . 16225 CTG 5 . SING OP2 HOP2 . . . . 16225 CTG 6 . SING O5' C5' . . . . 16225 CTG 7 . SING C5' C4' . . . . 16225 CTG 8 . SING C5' H5' . . . . 16225 CTG 9 . SING C5' H5'' . . . . 16225 CTG 10 . SING C4' C3' . . . . 16225 CTG 11 . SING C4' O4' . . . . 16225 CTG 12 . SING C4' H4' . . . . 16225 CTG 13 . SING O4' C1' . . . . 16225 CTG 14 . SING C1' N1 . . . . 16225 CTG 15 . SING C1' C2' . . . . 16225 CTG 16 . SING C1' H1' . . . . 16225 CTG 17 . SING N1 C2 . . . . 16225 CTG 18 . SING N1 C6 . . . . 16225 CTG 19 . SING C6 C5 . . . . 16225 CTG 20 . SING C6 O6 . . . . 16225 CTG 21 . SING C6 H6 . . . . 16225 CTG 22 . SING O6 HO6 . . . . 16225 CTG 23 . SING C2 N3 . . . . 16225 CTG 24 . DOUB C2 O2 . . . . 16225 CTG 25 . SING N3 C4 . . . . 16225 CTG 26 . SING N3 H3 . . . . 16225 CTG 27 . SING C4 C5 . . . . 16225 CTG 28 . DOUB C4 O4 . . . . 16225 CTG 29 . SING C5 C5M . . . . 16225 CTG 30 . SING C5 O5 . . . . 16225 CTG 31 . SING C5M H71 . . . . 16225 CTG 32 . SING C5M H72 . . . . 16225 CTG 33 . SING C5M H73 . . . . 16225 CTG 34 . SING O5 HO5 . . . . 16225 CTG 35 . SING C2' C3' . . . . 16225 CTG 36 . SING C2' H2' . . . . 16225 CTG 37 . SING C2' H2'' . . . . 16225 CTG 38 . SING C3' O3' . . . . 16225 CTG 39 . SING C3' H3' . . . . 16225 CTG 40 . SING O3' HO3' . . . . 16225 CTG 41 . SING OP3 HOP3 . . . . 16225 CTG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16225 _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 . . . . 16225 1 2 DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DAP*DCP*DGP*DCP*DAP*DC)-3') . . . 2 $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DAP*DCP*DGP*DCP*DAP*DC)-3') . . 1 . . mM . . . . 16225 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16225 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16225 1 5 'sodium azide' 'natural abundance' . . . . . . 10 . . uM . . . . 16225 1 6 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 16225 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16225 _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') . . 1 . . mM . . . . 16225 2 2 DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DAP*DCP*DGP*DCP*DAP*DC)-3') . . . 2 $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DAP*DCP*DGP*DCP*DAP*DC)-3') . . 1 . . mM . . . . 16225 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16225 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16225 2 5 'sodium azide' 'natural abundance' . . . . . . 10 . . uM . . . . 16225 2 6 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 16225 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 16225 _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 16225 1 pH 7.0 . pH 16225 1 pressure 1 . atm 16225 1 temperature 303 . K 16225 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 16225 _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 16225 2 pH 7.0 . pH 16225 2 pressure 1 . atm 16225 2 temperature 278 . K 16225 2 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 16225 _Software.ID 1 _Software.Name AMBER _Software.Version 9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 16225 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16225 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16225 _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 . . 16225 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16225 2 'data analysis' 16225 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16225 _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' . . 16225 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16225 3 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 16225 _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.' . . 16225 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'restraint generation' 16225 4 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 16225 _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.' . . 16225 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 16225 5 stop_ save_ save_CURVES _Software.Sf_category software _Software.Sf_framecode CURVES _Software.Entry_ID 16225 _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' . . 16225 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16225 6 'structure analysis' 16225 6 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16225 _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' . . 16225 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16225 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 16225 _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 16225 _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 16225 _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 . . . 16225 1 2 spectrometer_2 Bruker Avance . 600 . . . 16225 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 16225 _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 . . . . . . . . . . . . . . . . . . . . . 16225 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16225 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 16225 1 4 '2D 31P-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16225 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 16225 _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 . . . . . . . . . 16225 1 P 31 'phosphoric acid' phosphorous . . . . ppm 0 external direct 1 . . . . . . . . . 16225 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 16225 _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' . . . 16225 1 2 '2D 1H-1H COSY' . . . 16225 1 3 '2D 1H-1H NOESY' . . . 16225 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 5.865 0.003 . 1 . . . . 1 G H1' . 16225 1 2 . 1 1 1 1 DG H2' H 1 2.472 0.003 . 1 . . . . 1 G H2' . 16225 1 3 . 1 1 1 1 DG H2'' H 1 2.640 0.003 . 1 . . . . 1 G H2'' . 16225 1 4 . 1 1 1 1 DG H3' H 1 4.668 0.003 . 1 . . . . 1 G H3' . 16225 1 5 . 1 1 1 1 DG H4' H 1 4.073 0.003 . 1 . . . . 1 G H4' . 16225 1 6 . 1 1 1 1 DG H5' H 1 3.617 0.003 . 1 . . . . 1 G H5' . 16225 1 7 . 1 1 1 1 DG H5'' H 1 3.601 0.003 . 1 . . . . 1 G H5'' . 16225 1 8 . 1 1 1 1 DG H8 H 1 7.794 0.003 . 1 . . . . 1 G H8 . 16225 1 9 . 1 1 1 1 DG P P 31 1.358 0.000 . 1 . . . . 1 G P . 16225 1 10 . 1 1 2 2 DT H1' H 1 5.761 0.003 . 1 . . . . 2 T H1' . 16225 1 11 . 1 1 2 2 DT H2' H 1 2.040 0.003 . 1 . . . . 2 T H2' . 16225 1 12 . 1 1 2 2 DT H2'' H 1 2.382 0.002 . 1 . . . . 2 T H2'' . 16225 1 13 . 1 1 2 2 DT H3 H 1 13.670 0.011 . 1 . . . . 2 T H3 . 16225 1 14 . 1 1 2 2 DT H3' H 1 4.751 0.003 . 1 . . . . 2 T H3' . 16225 1 15 . 1 1 2 2 DT H4' H 1 4.092 0.003 . 1 . . . . 2 T H4' . 16225 1 16 . 1 1 2 2 DT H5' H 1 3.977 0.004 . 1 . . . . 2 T H5' . 16225 1 17 . 1 1 2 2 DT H6 H 1 7.201 0.003 . 1 . . . . 2 T H6 . 16225 1 18 . 1 1 2 2 DT H71 H 1 1.244 0.002 . 1 . . . . 2 T H7 . 16225 1 19 . 1 1 2 2 DT H72 H 1 1.244 0.002 . 1 . . . . 2 T H7 . 16225 1 20 . 1 1 2 2 DT H73 H 1 1.244 0.002 . 1 . . . . 2 T H7 . 16225 1 21 . 1 1 2 2 DT P P 31 1.453 0.000 . 1 . . . . 2 T P . 16225 1 22 . 1 1 3 3 DG H1 H 1 12.616 0.007 . 1 . . . . 3 G H1 . 16225 1 23 . 1 1 3 3 DG H1' H 1 5.754 0.003 . 1 . . . . 3 G H1' . 16225 1 24 . 1 1 3 3 DG H2' H 1 2.464 0.002 . 1 . . . . 3 G H2' . 16225 1 25 . 1 1 3 3 DG H2'' H 1 2.565 0.003 . 1 . . . . 3 G H2'' . 16225 1 26 . 1 1 3 3 DG H3' H 1 4.830 0.004 . 1 . . . . 3 G H3' . 16225 1 27 . 1 1 3 3 DG H4' H 1 4.221 0.003 . 1 . . . . 3 G H4' . 16225 1 28 . 1 1 3 3 DG H5' H 1 3.932 0.004 . 1 . . . . 3 G H5' . 16225 1 29 . 1 1 3 3 DG H5'' H 1 4.004 0.003 . 1 . . . . 3 G H5'' . 16225 1 30 . 1 1 3 3 DG H8 H 1 7.710 0.003 . 1 . . . . 3 G H8 . 16225 1 31 . 1 1 3 3 DG H22 H 1 6.353 0.007 . 1 . . . . 3 G H22 . 16225 1 32 . 1 1 3 3 DG P P 31 1.407 0.000 . 1 . . . . 3 G P . 16225 1 33 . 1 1 4 4 DC H1' H 1 5.607 0.003 . 1 . . . . 4 C H1' . 16225 1 34 . 1 1 4 4 DC H2' H 1 1.850 0.002 . 1 . . . . 4 C H2' . 16225 1 35 . 1 1 4 4 DC H2'' H 1 2.247 0.003 . 1 . . . . 4 C H2'' . 16225 1 36 . 1 1 4 4 DC H3' H 1 4.641 0.003 . 1 . . . . 4 C H3' . 16225 1 37 . 1 1 4 4 DC H4' H 1 4.036 0.003 . 1 . . . . 4 C H4' . 16225 1 38 . 1 1 4 4 DC H5 H 1 5.144 0.003 . 1 . . . . 4 C H5 . 16225 1 39 . 1 1 4 4 DC H5' H 1 3.999 0.003 . 1 . . . . 4 C H5' . 16225 1 40 . 1 1 4 4 DC H5'' H 1 4.075 0.004 . 1 . . . . 4 C H5'' . 16225 1 41 . 1 1 4 4 DC H6 H 1 7.107 0.003 . 1 . . . . 4 C H6 . 16225 1 42 . 1 1 4 4 DC H42 H 1 8.119 0.007 . 1 . . . . 4 C H42 . 16225 1 43 . 1 1 4 4 DC P P 31 1.289 0.000 . 1 . . . . 4 C P . 16225 1 44 . 1 1 5 5 DG H1 H 1 12.905 0.000 . 1 . . . . 5 G H1 . 16225 1 45 . 1 1 5 5 DG H1' H 1 5.875 0.003 . 1 . . . . 5 G H1' . 16225 1 46 . 1 1 5 5 DG H2' H 1 2.310 0.002 . 1 . . . . 5 G H2' . 16225 1 47 . 1 1 5 5 DG H2'' H 1 2.483 0.003 . 1 . . . . 5 G H2'' . 16225 1 48 . 1 1 5 5 DG H3' H 1 4.725 0.003 . 1 . . . . 5 G H3' . 16225 1 49 . 1 1 5 5 DG H4' H 1 4.151 0.002 . 1 . . . . 5 G H4' . 16225 1 50 . 1 1 5 5 DG H5' H 1 3.947 0.002 . 1 . . . . 5 G H5' . 16225 1 51 . 1 1 5 5 DG H8 H 1 7.639 0.003 . 1 . . . . 5 G H8 . 16225 1 52 . 1 1 5 5 DG P P 31 0.841 0.000 . 1 . . . . 5 G P . 16225 1 53 . 1 1 6 6 CTG H1' H 1 5.630 0.003 . 1 . . . . 6 TG H1' . 16225 1 54 . 1 1 6 6 CTG H2' H 1 2.065 0.003 . 1 . . . . 6 TG H2' . 16225 1 55 . 1 1 6 6 CTG H2'' H 1 2.281 0.003 . 1 . . . . 6 TG H2'' . 16225 1 56 . 1 1 6 6 CTG H3' H 1 4.574 0.003 . 1 . . . . 6 TG H3' . 16225 1 57 . 1 1 6 6 CTG H4' H 1 4.042 0.003 . 1 . . . . 6 TG H4' . 16225 1 58 . 1 1 6 6 CTG H5' H 1 3.785 0.003 . 1 . . . . 6 TG H5' . 16225 1 59 . 1 1 6 6 CTG H5'' H 1 3.967 0.005 . 1 . . . . 6 TG H5'' . 16225 1 60 . 1 1 6 6 CTG H6 H 1 4.577 0.004 . 1 . . . . 6 TG H6 . 16225 1 61 . 1 1 6 6 CTG H6x H 1 4.910 0.003 . 1 . . . . 6 TG H6x . 16225 1 62 . 1 1 6 6 CTG P P 31 1.765 0.000 . 1 . . . . 6 TG P . 16225 1 63 . 1 1 6 6 CTG M7 H 1 0.488 0.004 . 1 . . . . 6 TG M7 . 16225 1 64 . 1 1 6 6 CTG M7x H 1 1.240 0.002 . 1 . . . . 6 TG M7x . 16225 1 65 . 1 1 7 7 DG H1 H 1 12.277 0.008 . 1 . . . . 7 G H1 . 16225 1 66 . 1 1 7 7 DG H1' H 1 5.914 0.003 . 1 . . . . 7 G H1' . 16225 1 67 . 1 1 7 7 DG H2' H 1 2.501 0.006 . 1 . . . . 7 G H2' . 16225 1 68 . 1 1 7 7 DG H2'' H 1 2.719 0.002 . 1 . . . . 7 G H2'' . 16225 1 69 . 1 1 7 7 DG H3' H 1 4.782 0.003 . 1 . . . . 7 G H3' . 16225 1 70 . 1 1 7 7 DG H4' H 1 4.267 0.003 . 1 . . . . 7 G H4' . 16225 1 71 . 1 1 7 7 DG H5' H 1 3.937 0.003 . 1 . . . . 7 G H5' . 16225 1 72 . 1 1 7 7 DG H5'' H 1 4.023 0.004 . 1 . . . . 7 G H5'' . 16225 1 73 . 1 1 7 7 DG H8 H 1 7.746 0.003 . 1 . . . . 7 G H8 . 16225 1 74 . 1 1 7 7 DG H22 H 1 6.511 0.011 . 1 . . . . 7 G H22 . 16225 1 75 . 1 1 7 7 DG P P 31 1.436 0.000 . 1 . . . . 7 G P . 16225 1 76 . 1 1 8 8 DT H1' H 1 5.906 0.003 . 1 . . . . 8 T H1' . 16225 1 77 . 1 1 8 8 DT H2' H 1 1.991 0.004 . 1 . . . . 8 T H2' . 16225 1 78 . 1 1 8 8 DT H2'' H 1 2.446 0.005 . 1 . . . . 8 T H2'' . 16225 1 79 . 1 1 8 8 DT H3 H 1 13.777 0.019 . 1 . . . . 8 T H3 . 16225 1 80 . 1 1 8 8 DT H3' H 1 4.732 0.003 . 1 . . . . 8 T H3' . 16225 1 81 . 1 1 8 8 DT H4' H 1 4.094 0.004 . 1 . . . . 8 T H4' . 16225 1 82 . 1 1 8 8 DT H5' H 1 4.017 0.004 . 1 . . . . 8 T H5' . 16225 1 83 . 1 1 8 8 DT H6 H 1 7.122 0.003 . 1 . . . . 8 T H6 . 16225 1 84 . 1 1 8 8 DT H71 H 1 1.174 0.002 . 1 . . . . 8 T H7 . 16225 1 85 . 1 1 8 8 DT H72 H 1 1.174 0.002 . 1 . . . . 8 T H7 . 16225 1 86 . 1 1 8 8 DT H73 H 1 1.174 0.002 . 1 . . . . 8 T H7 . 16225 1 87 . 1 1 8 8 DT P P 31 1.377 0.000 . 1 . . . . 8 T P . 16225 1 88 . 1 1 9 9 DT H1' H 1 5.953 0.003 . 1 . . . . 9 T H1' . 16225 1 89 . 1 1 9 9 DT H2' H 1 1.986 0.003 . 1 . . . . 9 T H2' . 16225 1 90 . 1 1 9 9 DT H2'' H 1 2.430 0.003 . 1 . . . . 9 T H2'' . 16225 1 91 . 1 1 9 9 DT H3 H 1 13.849 0.015 . 1 . . . . 9 T H3 . 16225 1 92 . 1 1 9 9 DT H3' H 1 4.732 0.003 . 1 . . . . 9 T H3' . 16225 1 93 . 1 1 9 9 DT H4' H 1 4.015 0.003 . 1 . . . . 9 T H4' . 16225 1 94 . 1 1 9 9 DT H6 H 1 7.290 0.003 . 1 . . . . 9 T H6 . 16225 1 95 . 1 1 9 9 DT H71 H 1 1.467 0.002 . 1 . . . . 9 T H7 . 16225 1 96 . 1 1 9 9 DT H72 H 1 1.467 0.002 . 1 . . . . 9 T H7 . 16225 1 97 . 1 1 9 9 DT H73 H 1 1.467 0.002 . 1 . . . . 9 T H7 . 16225 1 98 . 1 1 10 10 DT H1' H 1 5.670 0.003 . 1 . . . . 10 T H1' . 16225 1 99 . 1 1 10 10 DT H2' H 1 1.818 0.003 . 1 . . . . 10 T H2' . 16225 1 100 . 1 1 10 10 DT H2'' H 1 2.201 0.003 . 1 . . . . 10 T H2'' . 16225 1 101 . 1 1 10 10 DT H3 H 1 13.801 0.006 . 1 . . . . 10 T H3 . 16225 1 102 . 1 1 10 10 DT H3' H 1 4.732 0.003 . 1 . . . . 10 T H3' . 16225 1 103 . 1 1 10 10 DT H4' H 1 3.962 0.005 . 1 . . . . 10 T H4' . 16225 1 104 . 1 1 10 10 DT H5' H 1 4.049 0.003 . 1 . . . . 10 T H5' . 16225 1 105 . 1 1 10 10 DT H6 H 1 7.151 0.003 . 1 . . . . 10 T H6 . 16225 1 106 . 1 1 10 10 DT H71 H 1 1.569 0.002 . 1 . . . . 10 T H7 . 16225 1 107 . 1 1 10 10 DT H72 H 1 1.569 0.002 . 1 . . . . 10 T H7 . 16225 1 108 . 1 1 10 10 DT H73 H 1 1.569 0.002 . 1 . . . . 10 T H7 . 16225 1 109 . 1 1 11 11 DG H1 H 1 12.524 0.011 . 1 . . . . 11 G H1 . 16225 1 110 . 1 1 11 11 DG H1' H 1 5.925 0.003 . 1 . . . . 11 G H1' . 16225 1 111 . 1 1 11 11 DG H2'' H 1 2.552 0.002 . 1 . . . . 11 G H2'' . 16225 1 112 . 1 1 11 11 DG H3' H 1 4.840 0.003 . 1 . . . . 11 G H3' . 16225 1 113 . 1 1 11 11 DG H4' H 1 4.235 0.003 . 1 . . . . 11 G H4' . 16225 1 114 . 1 1 11 11 DG H5' H 1 3.971 0.003 . 1 . . . . 11 G H5' . 16225 1 115 . 1 1 11 11 DG H8 H 1 7.805 0.003 . 1 . . . . 11 G H8 . 16225 1 116 . 1 1 11 11 DG H22 H 1 6.522 0.012 . 1 . . . . 11 G H22 . 16225 1 117 . 1 1 11 11 DG P P 31 1.355 0.000 . 1 . . . . 11 G P . 16225 1 118 . 1 1 12 12 DT H1' H 1 6.087 0.003 . 1 . . . . 12 T H1' . 16225 1 119 . 1 1 12 12 DT H2'' H 1 2.101 0.003 . 1 . . . . 12 T H2'' . 16225 1 120 . 1 1 12 12 DT H3' H 1 4.387 0.003 . 1 . . . . 12 T H3' . 16225 1 121 . 1 1 12 12 DT H4' H 1 3.933 0.002 . 1 . . . . 12 T H4' . 16225 1 122 . 1 1 12 12 DT H5' H 1 3.962 0.002 . 1 . . . . 12 T H5' . 16225 1 123 . 1 1 12 12 DT H6 H 1 7.292 0.003 . 1 . . . . 12 T H6 . 16225 1 124 . 1 1 12 12 DT H71 H 1 1.502 0.002 . 1 . . . . 12 T H7 . 16225 1 125 . 1 1 12 12 DT H72 H 1 1.502 0.002 . 1 . . . . 12 T H7 . 16225 1 126 . 1 1 12 12 DT H73 H 1 1.502 0.002 . 1 . . . . 12 T H7 . 16225 1 127 . 2 2 1 1 DA H1' H 1 6.016 0.002 . 1 . . . . 13 A H1' . 16225 1 128 . 2 2 1 1 DA H2' H 1 2.423 0.004 . 1 . . . . 13 A H2' . 16225 1 129 . 2 2 1 1 DA H2'' H 1 2.575 0.003 . 1 . . . . 13 A H2'' . 16225 1 130 . 2 2 1 1 DA H3' H 1 4.663 0.003 . 1 . . . . 13 A H3' . 16225 1 131 . 2 2 1 1 DA H4' H 1 4.072 0.003 . 1 . . . . 13 A H4' . 16225 1 132 . 2 2 1 1 DA H5' H 1 3.550 0.003 . 1 . . . . 13 A H5' . 16225 1 133 . 2 2 1 1 DA H5'' H 1 3.588 0.000 . 1 . . . . 13 A H5'' . 16225 1 134 . 2 2 1 1 DA H8 H 1 8.007 0.003 . 1 . . . . 13 A H8 . 16225 1 135 . 2 2 1 1 DA P P 31 1.503 0.000 . 1 . . . . 13 A P . 16225 1 136 . 2 2 2 2 DC H1' H 1 5.036 0.003 . 1 . . . . 14 C H1' . 16225 1 137 . 2 2 2 2 DC H2' H 1 1.844 0.002 . 1 . . . . 14 C H2' . 16225 1 138 . 2 2 2 2 DC H2'' H 1 2.085 0.002 . 1 . . . . 14 C H2'' . 16225 1 139 . 2 2 2 2 DC H3' H 1 4.619 0.003 . 1 . . . . 14 C H3' . 16225 1 140 . 2 2 2 2 DC H4' H 1 3.934 0.004 . 1 . . . . 14 C H4' . 16225 1 141 . 2 2 2 2 DC H5 H 1 5.368 0.003 . 1 . . . . 14 C H5 . 16225 1 142 . 2 2 2 2 DC H5' H 1 3.922 0.006 . 1 . . . . 14 C H5' . 16225 1 143 . 2 2 2 2 DC H6 H 1 7.254 0.003 . 1 . . . . 14 C H6 . 16225 1 144 . 2 2 2 2 DC H42 H 1 8.190 0.009 . 1 . . . . 14 C H42 . 16225 1 145 . 2 2 2 2 DC P P 31 1.012 0.000 . 1 . . . . 14 C P . 16225 1 146 . 2 2 3 3 DA H1' H 1 5.605 0.003 . 1 . . . . 15 A H1' . 16225 1 147 . 2 2 3 3 DA H2 H 1 7.138 0.011 . 1 . . . . 15 A H2 . 16225 1 148 . 2 2 3 3 DA H2' H 1 2.566 0.003 . 1 . . . . 15 A H2' . 16225 1 149 . 2 2 3 3 DA H2'' H 1 2.667 0.003 . 1 . . . . 15 A H2'' . 16225 1 150 . 2 2 3 3 DA H3' H 1 4.877 0.003 . 1 . . . . 15 A H3' . 16225 1 151 . 2 2 3 3 DA H4' H 1 4.195 0.003 . 1 . . . . 15 A H4' . 16225 1 152 . 2 2 3 3 DA H5' H 1 3.838 0.002 . 1 . . . . 15 A H5' . 16225 1 153 . 2 2 3 3 DA H5'' H 1 3.947 0.004 . 1 . . . . 15 A H5'' . 16225 1 154 . 2 2 3 3 DA H8 H 1 8.047 0.003 . 1 . . . . 15 A H8 . 16225 1 155 . 2 2 3 3 DA H62 H 1 6.042 0.000 . 1 . . . . 15 A H62 . 16225 1 156 . 2 2 3 3 DA P P 31 1.495 0.000 . 1 . . . . 15 A P . 16225 1 157 . 2 2 4 4 DA H1' H 1 5.706 0.003 . 1 . . . . 16 A H1' . 16225 1 158 . 2 2 4 4 DA H2 H 1 7.061 0.007 . 1 . . . . 16 A H2 . 16225 1 159 . 2 2 4 4 DA H2' H 1 2.460 0.003 . 1 . . . . 16 A H2' . 16225 1 160 . 2 2 4 4 DA H2'' H 1 2.652 0.004 . 1 . . . . 16 A H2'' . 16225 1 161 . 2 2 4 4 DA H3' H 1 4.889 0.003 . 1 . . . . 16 A H3' . 16225 1 162 . 2 2 4 4 DA H4' H 1 4.259 0.003 . 1 . . . . 16 A H4' . 16225 1 163 . 2 2 4 4 DA H5' H 1 4.029 0.000 . 1 . . . . 16 A H5' . 16225 1 164 . 2 2 4 4 DA H5'' H 1 4.050 0.000 . 1 . . . . 16 A H5'' . 16225 1 165 . 2 2 4 4 DA H8 H 1 7.939 0.003 . 1 . . . . 16 A H8 . 16225 1 166 . 2 2 4 4 DA H61 H 1 7.303 0.003 . 1 . . . . 16 A H61 . 16225 1 167 . 2 2 4 4 DA H62 H 1 5.864 0.005 . 1 . . . . 16 A H62 . 16225 1 168 . 2 2 4 4 DA P P 31 1.434 0.000 . 1 . . . . 16 A P . 16225 1 169 . 2 2 5 5 DA H1' H 1 5.862 0.002 . 1 . . . . 17 A H1' . 16225 1 170 . 2 2 5 5 DA H2 H 1 7.444 0.010 . 1 . . . . 17 A H2 . 16225 1 171 . 2 2 5 5 DA H2' H 1 2.363 0.002 . 1 . . . . 17 A H2' . 16225 1 172 . 2 2 5 5 DA H2'' H 1 2.625 0.005 . 1 . . . . 17 A H2'' . 16225 1 173 . 2 2 5 5 DA H3' H 1 4.811 0.003 . 1 . . . . 17 A H3' . 16225 1 174 . 2 2 5 5 DA H4' H 1 4.247 0.003 . 1 . . . . 17 A H4' . 16225 1 175 . 2 2 5 5 DA H5' H 1 4.068 0.003 . 1 . . . . 17 A H5' . 16225 1 176 . 2 2 5 5 DA H8 H 1 7.862 0.003 . 1 . . . . 17 A H8 . 16225 1 177 . 2 2 5 5 DA H62 H 1 5.702 0.000 . 1 . . . . 17 A H62 . 16225 1 178 . 2 2 5 5 DA P P 31 1.358 0.000 . 1 . . . . 17 A P . 16225 1 179 . 2 2 6 6 DC H1' H 1 5.533 0.003 . 1 . . . . 18 C H1' . 16225 1 180 . 2 2 6 6 DC H2' H 1 1.706 0.002 . 1 . . . . 18 C H2' . 16225 1 181 . 2 2 6 6 DC H2'' H 1 2.194 0.004 . 1 . . . . 18 C H2'' . 16225 1 182 . 2 2 6 6 DC H3' H 1 4.571 0.003 . 1 . . . . 18 C H3' . 16225 1 183 . 2 2 6 6 DC H4' H 1 3.998 0.004 . 1 . . . . 18 C H4' . 16225 1 184 . 2 2 6 6 DC H5 H 1 5.016 0.003 . 1 . . . . 18 C H5 . 16225 1 185 . 2 2 6 6 DC H5' H 1 3.949 0.005 . 1 . . . . 18 C H5' . 16225 1 186 . 2 2 6 6 DC H5'' H 1 4.067 0.003 . 1 . . . . 18 C H5'' . 16225 1 187 . 2 2 6 6 DC H6 H 1 6.986 0.003 . 1 . . . . 18 C H6 . 16225 1 188 . 2 2 6 6 DC H41 H 1 7.029 0.000 . 1 . . . . 18 C H41 . 16225 1 189 . 2 2 6 6 DC H42 H 1 7.833 0.008 . 1 . . . . 18 C H42 . 16225 1 190 . 2 2 6 6 DC P P 31 1.543 0.000 . 1 . . . . 18 C P . 16225 1 191 . 2 2 7 7 DA H1' H 1 5.865 0.003 . 1 . . . . 19 A H1' . 16225 1 192 . 2 2 7 7 DA H2 H 1 7.455 0.002 . 1 . . . . 19 A H2 . 16225 1 193 . 2 2 7 7 DA H2' H 1 2.262 0.002 . 1 . . . . 19 A H2' . 16225 1 194 . 2 2 7 7 DA H2'' H 1 2.514 0.003 . 1 . . . . 19 A H2'' . 16225 1 195 . 2 2 7 7 DA H3' H 1 4.736 0.003 . 1 . . . . 19 A H3' . 16225 1 196 . 2 2 7 7 DA H4' H 1 4.105 0.004 . 1 . . . . 19 A H4' . 16225 1 197 . 2 2 7 7 DA H5' H 1 3.892 0.006 . 1 . . . . 19 A H5' . 16225 1 198 . 2 2 7 7 DA H5'' H 1 3.943 0.000 . 1 . . . . 19 A H5'' . 16225 1 199 . 2 2 7 7 DA H8 H 1 7.833 0.003 . 1 . . . . 19 A H8 . 16225 1 200 . 2 2 7 7 DA H62 H 1 6.146 0.000 . 1 . . . . 19 A H62 . 16225 1 201 . 2 2 7 7 DA P P 31 1.415 0.000 . 1 . . . . 19 A P . 16225 1 202 . 2 2 8 8 DC H1' H 1 5.380 0.003 . 1 . . . . 20 C H1' . 16225 1 203 . 2 2 8 8 DC H2' H 1 1.862 0.004 . 1 . . . . 20 C H2' . 16225 1 204 . 2 2 8 8 DC H2'' H 1 2.156 0.003 . 1 . . . . 20 C H2'' . 16225 1 205 . 2 2 8 8 DC H3' H 1 4.640 0.003 . 1 . . . . 20 C H3' . 16225 1 206 . 2 2 8 8 DC H4' H 1 3.974 0.003 . 1 . . . . 20 C H4' . 16225 1 207 . 2 2 8 8 DC H5 H 1 5.096 0.003 . 1 . . . . 20 C H5 . 16225 1 208 . 2 2 8 8 DC H5' H 1 3.916 0.003 . 1 . . . . 20 C H5' . 16225 1 209 . 2 2 8 8 DC H6 H 1 7.124 0.003 . 1 . . . . 20 C H6 . 16225 1 210 . 2 2 8 8 DC P P 31 1.209 0.000 . 1 . . . . 20 C P . 16225 1 211 . 2 2 9 9 DG H1 H 1 12.680 0.030 . 1 . . . . 21 G H1 . 16225 1 212 . 2 2 9 9 DG H1' H 1 5.718 0.003 . 1 . . . . 21 G H1' . 16225 1 213 . 2 2 9 9 DG H2' H 1 2.433 0.003 . 1 . . . . 21 G H2' . 16225 1 214 . 2 2 9 9 DG H2'' H 1 2.542 0.003 . 1 . . . . 21 G H2'' . 16225 1 215 . 2 2 9 9 DG H3' H 1 4.799 0.003 . 1 . . . . 21 G H3' . 16225 1 216 . 2 2 9 9 DG H4' H 1 4.180 0.006 . 1 . . . . 21 G H4' . 16225 1 217 . 2 2 9 9 DG H5' H 1 3.860 0.002 . 1 . . . . 21 G H5' . 16225 1 218 . 2 2 9 9 DG H5'' H 1 3.950 0.002 . 1 . . . . 21 G H5'' . 16225 1 219 . 2 2 9 9 DG H8 H 1 7.654 0.003 . 1 . . . . 21 G H8 . 16225 1 220 . 2 2 9 9 DG H22 H 1 6.300 0.008 . 1 . . . . 21 G H22 . 16225 1 221 . 2 2 9 9 DG P P 31 1.241 0.000 . 1 . . . . 21 G P . 16225 1 222 . 2 2 10 10 DC H1' H 1 5.501 0.003 . 1 . . . . 22 C H1' . 16225 1 223 . 2 2 10 10 DC H2' H 1 1.854 0.002 . 1 . . . . 22 C H2' . 16225 1 224 . 2 2 10 10 DC H2'' H 1 2.216 0.003 . 1 . . . . 22 C H2'' . 16225 1 225 . 2 2 10 10 DC H3' H 1 4.667 0.003 . 1 . . . . 22 C H3' . 16225 1 226 . 2 2 10 10 DC H4' H 1 4.004 0.003 . 1 . . . . 22 C H4' . 16225 1 227 . 2 2 10 10 DC H5 H 1 5.235 0.004 . 1 . . . . 22 C H5 . 16225 1 228 . 2 2 10 10 DC H5' H 1 4.033 0.003 . 1 . . . . 22 C H5' . 16225 1 229 . 2 2 10 10 DC H6 H 1 7.189 0.003 . 1 . . . . 22 C H6 . 16225 1 230 . 2 2 10 10 DC H42 H 1 8.245 0.008 . 1 . . . . 22 C H42 . 16225 1 231 . 2 2 10 10 DC P P 31 1.635 0.000 . 1 . . . . 22 C P . 16225 1 232 . 2 2 11 11 DA H1' H 1 6.106 0.003 . 1 . . . . 23 A H1' . 16225 1 233 . 2 2 11 11 DA H2 H 1 7.718 0.008 . 1 . . . . 23 A H2 . 16225 1 234 . 2 2 11 11 DA H2' H 1 2.527 0.004 . 1 . . . . 23 A H2' . 16225 1 235 . 2 2 11 11 DA H2'' H 1 2.709 0.003 . 1 . . . . 23 A H2'' . 16225 1 236 . 2 2 11 11 DA H3' H 1 4.849 0.003 . 1 . . . . 23 A H3' . 16225 1 237 . 2 2 11 11 DA H4' H 1 4.232 0.003 . 1 . . . . 23 A H4' . 16225 1 238 . 2 2 11 11 DA H5' H 1 3.952 0.002 . 1 . . . . 23 A H5' . 16225 1 239 . 2 2 11 11 DA H5'' H 1 3.994 0.002 . 1 . . . . 23 A H5'' . 16225 1 240 . 2 2 11 11 DA H8 H 1 8.104 0.003 . 1 . . . . 23 A H8 . 16225 1 241 . 2 2 11 11 DA H61 H 1 8.014 0.000 . 1 . . . . 23 A H61 . 16225 1 242 . 2 2 11 11 DA P P 31 1.412 0.000 . 1 . . . . 23 A P . 16225 1 243 . 2 2 12 12 DC H1' H 1 5.945 0.003 . 1 . . . . 24 C H1' . 16225 1 244 . 2 2 12 12 DC H2' H 1 1.941 0.004 . 1 . . . . 24 C H2' . 16225 1 245 . 2 2 12 12 DC H2'' H 1 1.988 0.003 . 1 . . . . 24 C H2'' . 16225 1 246 . 2 2 12 12 DC H3' H 1 4.315 0.003 . 1 . . . . 24 C H3' . 16225 1 247 . 2 2 12 12 DC H4' H 1 3.869 0.003 . 1 . . . . 24 C H4' . 16225 1 248 . 2 2 12 12 DC H5 H 1 5.307 0.002 . 1 . . . . 24 C H5 . 16225 1 249 . 2 2 12 12 DC H5' H 1 4.096 0.003 . 1 . . . . 24 C H5' . 16225 1 250 . 2 2 12 12 DC H5'' H 1 3.906 0.002 . 1 . . . . 24 C H5'' . 16225 1 251 . 2 2 12 12 DC H6 H 1 7.248 0.003 . 1 . . . . 24 C H6 . 16225 1 stop_ save_