data_30012 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30012 _Entry.Title ; NMR structure of a new G-quadruplex forming sequence within the KRAS proto-oncogene promoter region ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-02-09 _Entry.Accession_date 2016-02-09 _Entry.Last_release_date 2016-03-14 _Entry.Original_release_date 2016-03-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 G. Salgado G. F. . . 30012 2 A. Kerkour A. . . . 30012 3 J.-L. Mergny . . . . 30012 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30012 G-quadruplex . 30012 KRAS . 30012 'cancer target' . 30012 proto-oncogene . 30012 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30012 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 218 30012 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 . . 2017-08-15 2016-02-23 update BMRB 'update entry citation' 30012 1 . . 2016-03-14 2016-02-23 original author 'original release' 30012 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5I2V 'BMRB Entry Tracking System' 30012 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30012 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.M117.781906 _Citation.PubMed_ID 28330874 _Citation.Full_citation . _Citation.Title ; High-resolution three-dimensional NMR structure of the KRAS proto-oncogene promoter reveals key features of a G-quadruplex involved in transcriptional regulation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 292 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD 0353 _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 8082 _Citation.Page_last 8091 _Citation.Year 2017 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Abdelaziz Kerkour A. . . . 30012 1 2 Julien Marquevielle J. . . . 30012 1 3 Stefaniia Ivashchenko S. . . . 30012 1 4 Liliya Yatsunyk L. A. . . 30012 1 5 Jean-Louis Mergny J. L. . . 30012 1 6 Gilmar Salgado G. F. . . 30012 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30012 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*AP*GP*GP*GP*CP*GP*GP*TP*GP*TP*GP*GP*GP*AP*AP*TP*AP*GP*GP*GP*AP*A)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 entity_1 1 $entity_1 A A yes . . . . . . 30012 1 2 'potassium ion' 2 $entity_K C . no . . . . . . 30012 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30012 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*AP*GP*GP*GP*CP*GP*GP*TP*GP*TP*GP*GP*GP*AP*AP*TP*AP*GP*GP*GP*AP*A)-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 ; AGGGCGGTGTGGGAATAGGG AA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6986.514 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'DNA G-quadruplex from the nuclease hypersensitive element of KRAS promotor region' _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 1 DA . 30012 1 2 2 DG . 30012 1 3 3 DG . 30012 1 4 4 DG . 30012 1 5 5 DC . 30012 1 6 6 DG . 30012 1 7 7 DG . 30012 1 8 8 DT . 30012 1 9 9 DG . 30012 1 10 10 DT . 30012 1 11 11 DG . 30012 1 12 12 DG . 30012 1 13 13 DG . 30012 1 14 14 DA . 30012 1 15 15 DA . 30012 1 16 16 DT . 30012 1 17 17 DA . 30012 1 18 18 DG . 30012 1 19 19 DG . 30012 1 20 20 DG . 30012 1 21 21 DA . 30012 1 22 22 DA . 30012 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 . DA 1 1 30012 1 . DG 2 2 30012 1 . DG 3 3 30012 1 . DG 4 4 30012 1 . DC 5 5 30012 1 . DG 6 6 30012 1 . DG 7 7 30012 1 . DT 8 8 30012 1 . DG 9 9 30012 1 . DT 10 10 30012 1 . DG 11 11 30012 1 . DG 12 12 30012 1 . DG 13 13 30012 1 . DA 14 14 30012 1 . DA 15 15 30012 1 . DT 16 16 30012 1 . DA 17 17 30012 1 . DG 18 18 30012 1 . DG 19 19 30012 1 . DG 20 20 30012 1 . DA 21 21 30012 1 . DA 22 22 30012 1 stop_ save_ save_entity_K _Entity.Sf_category entity _Entity.Sf_framecode entity_K _Entity.Entry_ID 30012 _Entity.ID 2 _Entity.BMRB_code K _Entity.Name 'POTASSIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 39.098 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'POTASSIUM ION' BMRB 30012 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'POTASSIUM ION' BMRB 30012 2 K 'Three letter code' 30012 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 K $chem_comp_K 30012 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 30012 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 'no natural source' . 'Homo sapiens' human . . Eukaryota Metazoa homo . . . . . . . . . . . . . . 30012 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 30012 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30012 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_K _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_K _Chem_comp.Entry_ID 30012 _Chem_comp.ID K _Chem_comp.Provenance PDB _Chem_comp.Name 'POTASSIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code K _Chem_comp.PDB_code K _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code K _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/K/q+1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula K _Chem_comp.Formula_weight 39.098 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_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 InChI=1S/K/q+1 InChI InChI 1.03 30012 K NPYPAHLBTDXSSS-UHFFFAOYSA-N InChIKey InChI 1.03 30012 K [K+] SMILES ACDLabs 10.04 30012 K [K+] SMILES CACTVS 3.341 30012 K [K+] SMILES 'OpenEye OEToolkits' 1.5.0 30012 K [K+] SMILES_CANONICAL CACTVS 3.341 30012 K [K+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30012 K 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 potassium 'SYSTEMATIC NAME' ACDLabs 10.04 30012 K 'potassium(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30012 K 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 K K K K . K . . N 1 . . . 1 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30012 K stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30012 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM KRAS 22RT, 2 mM dG (5% 15N) KRAS 22RT 15N, 90% H2O/10% D2O' _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 'KRAS 22RT' 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 30012 1 2 'KRAS 22RT 15N' 'dG (5% 15N)' . . 1 $entity_1 . . 2 . . mM . . . . 30012 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30012 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30012 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30012 _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' 90 2 mM 30012 1 pH 6.6 0.1 pH 30012 1 pressure 1 . atm 30012 1 temperature 293 0.2 K 30012 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30012 _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 Kollman' . . 30012 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30012 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30012 _Software.ID 2 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30012 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30012 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30012 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30012 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30012 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30012 _Software.ID 4 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30012 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30012 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30012 _Software.ID 5 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30012 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30012 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30012 _Software.ID 6 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30012 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30012 6 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 30012 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 30012 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30012 _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 AvanceIII . 700 . . . 30012 1 2 spectrometer_2 Bruker AvanceIII . 800 . . . 30012 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 30012 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 30012 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 30012 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 30012 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 30012 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 30012 1 6 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30012 1 7 '1D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30012 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30012 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30012 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 'KRAS 22RT' 'methylene protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30012 1 H 1 'KRAS 22RT' protons . . . . ppm 4.7 internal direct 0.25144953 . . . . . 30012 1 N 15 'KRAS 22RT' nitrogen . . . . ppm 143 internal direct 0.25144953 . . . . . 30012 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30012 _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 $chem_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' . . . 30012 1 3 '2D 1H-13C HSQC' . . . 30012 1 5 '2D 1H-15N HSQC' . . . 30012 1 6 '2D 1H-13C HMBC' . . . 30012 1 7 '1D 1H-15N HSQC' . . . 30012 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 30012 1 2 $software_2 . . 30012 1 3 $software_3 . . 30012 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 DA H1' H 1 5.8213 . . . . . 1 A 1 DA H1' . 30012 1 2 . 1 1 1 1 DA H2' H 1 2.3630 . . . . . 1 A 1 DA H2' . 30012 1 3 . 1 1 1 1 DA H2'' H 1 2.4990 . . . . . 1 A 1 DA H2'' . 30012 1 4 . 1 1 1 1 DA H3' H 1 4.7203 . . . . . 1 A 1 DA H3' . 30012 1 5 . 1 1 1 1 DA H4' H 1 4.0390 . . . . . 1 A 1 DA H4' . 30012 1 6 . 1 1 1 1 DA H5'' H 1 3.5488 . . . . . 1 A 1 DA H5'' . 30012 1 7 . 1 1 1 1 DA H8 H 1 7.7944 . . . . . 1 A 1 DA H8 . 30012 1 8 . 1 1 2 2 DG H1 H 1 11.5983 . . . . . 1 A 2 DG H1 . 30012 1 9 . 1 1 2 2 DG H1' H 1 5.9272 . . . . . 1 A 2 DG H1' . 30012 1 10 . 1 1 2 2 DG H2' H 1 2.6377 . . . . . 1 A 2 DG H2' . 30012 1 11 . 1 1 2 2 DG H2'' H 1 2.8711 . . . . . 1 A 2 DG H2'' . 30012 1 12 . 1 1 2 2 DG H21 H 1 9.3830 . . . . . 1 A 2 DG H21 . 30012 1 13 . 1 1 2 2 DG H22 H 1 6.5430 . . . . . 1 A 2 DG H22 . 30012 1 14 . 1 1 2 2 DG H3' H 1 4.9166 . . . . . 1 A 2 DG H3' . 30012 1 15 . 1 1 2 2 DG H4' H 1 4.3464 . . . . . 1 A 2 DG H4' . 30012 1 16 . 1 1 2 2 DG H5'' H 1 4.0172 . . . . . 1 A 2 DG H5'' . 30012 1 17 . 1 1 2 2 DG H8 H 1 7.9169 . . . . . 1 A 2 DG H8 . 30012 1 18 . 1 1 3 3 DG H1 H 1 11.0811 . . . . . 1 A 3 DG H1 . 30012 1 19 . 1 1 3 3 DG H1' H 1 5.9911 . . . . . 1 A 3 DG H1' . 30012 1 20 . 1 1 3 3 DG H2' H 1 2.3838 . . . . . 1 A 3 DG H2' . 30012 1 21 . 1 1 3 3 DG H2'' H 1 2.7579 . . . . . 1 A 3 DG H2'' . 30012 1 22 . 1 1 3 3 DG H21 H 1 9.3970 . . . . . 1 A 3 DG H21 . 30012 1 23 . 1 1 3 3 DG H22 H 1 6.5490 . . . . . 1 A 3 DG H22 . 30012 1 24 . 1 1 3 3 DG H3' H 1 4.8197 . . . . . 1 A 3 DG H3' . 30012 1 25 . 1 1 3 3 DG H4' H 1 4.4203 . . . . . 1 A 3 DG H4' . 30012 1 26 . 1 1 3 3 DG H5' H 1 4.1945 . . . . . 1 A 3 DG H5' . 30012 1 27 . 1 1 3 3 DG H5'' H 1 4.0905 . . . . . 1 A 3 DG H5'' . 30012 1 28 . 1 1 3 3 DG H8 H 1 7.4793 . . . . . 1 A 3 DG H8 . 30012 1 29 . 1 1 4 4 DG H1 H 1 11.1386 . . . . . 1 A 4 DG H1 . 30012 1 30 . 1 1 4 4 DG H1' H 1 6.1834 . . . . . 1 A 4 DG H1' . 30012 1 31 . 1 1 4 4 DG H2' H 1 2.5835 . . . . . 1 A 4 DG H2' . 30012 1 32 . 1 1 4 4 DG H2'' H 1 2.6848 . . . . . 1 A 4 DG H2'' . 30012 1 33 . 1 1 4 4 DG H21 H 1 8.8520 . . . . . 1 A 4 DG H21 . 30012 1 34 . 1 1 4 4 DG H22 H 1 6.5990 . . . . . 1 A 4 DG H22 . 30012 1 35 . 1 1 4 4 DG H3' H 1 5.0203 . . . . . 1 A 4 DG H3' . 30012 1 36 . 1 1 4 4 DG H4' H 1 4.5110 . . . . . 1 A 4 DG H4' . 30012 1 37 . 1 1 4 4 DG H5' H 1 4.2750 . . . . . 1 A 4 DG H5' . 30012 1 38 . 1 1 4 4 DG H5'' H 1 4.1960 . . . . . 1 A 4 DG H5'' . 30012 1 39 . 1 1 4 4 DG H8 H 1 7.5807 . . . . . 1 A 4 DG H8 . 30012 1 40 . 1 1 5 5 DC H1' H 1 6.3802 . . . . . 1 A 5 DC H1' . 30012 1 41 . 1 1 5 5 DC H2' H 1 2.3013 . . . . . 1 A 5 DC H2' . 30012 1 42 . 1 1 5 5 DC H2'' H 1 2.6310 . . . . . 1 A 5 DC H2'' . 30012 1 43 . 1 1 5 5 DC H3' H 1 4.9822 . . . . . 1 A 5 DC H3' . 30012 1 44 . 1 1 5 5 DC H4' H 1 4.5227 . . . . . 1 A 5 DC H4' . 30012 1 45 . 1 1 5 5 DC H5 H 1 6.0865 . . . . . 1 A 5 DC H5 . 30012 1 46 . 1 1 5 5 DC H5' H 1 4.1710 . . . . . 1 A 5 DC H5' . 30012 1 47 . 1 1 5 5 DC H5'' H 1 4.2780 . . . . . 1 A 5 DC H5'' . 30012 1 48 . 1 1 5 5 DC H6 H 1 7.9117 . . . . . 1 A 5 DC H6 . 30012 1 49 . 1 1 6 6 DG H1 H 1 11.7907 . . . . . 1 A 6 DG H1 . 30012 1 50 . 1 1 6 6 DG H1' H 1 6.0918 . . . . . 1 A 6 DG H1' . 30012 1 51 . 1 1 6 6 DG H2' H 1 2.2995 . . . . . 1 A 6 DG H2' . 30012 1 52 . 1 1 6 6 DG H2'' H 1 2.8475 . . . . . 1 A 6 DG H2'' . 30012 1 53 . 1 1 6 6 DG H21 H 1 6.3250 . . . . . 1 A 6 DG H21 . 30012 1 54 . 1 1 6 6 DG H22 H 1 9.4050 . . . . . 1 A 6 DG H22 . 30012 1 55 . 1 1 6 6 DG H3' H 1 5.0885 . . . . . 1 A 6 DG H3' . 30012 1 56 . 1 1 6 6 DG H4' H 1 4.3762 . . . . . 1 A 6 DG H4' . 30012 1 57 . 1 1 6 6 DG H5' H 1 4.2258 . . . . . 1 A 6 DG H5' . 30012 1 58 . 1 1 6 6 DG H5'' H 1 4.1257 . . . . . 1 A 6 DG H5'' . 30012 1 59 . 1 1 6 6 DG H8 H 1 7.9586 . . . . . 1 A 6 DG H8 . 30012 1 60 . 1 1 7 7 DG H1 H 1 11.2150 . . . . . 1 A 7 DG H1 . 30012 1 61 . 1 1 7 7 DG H1' H 1 6.1774 . . . . . 1 A 7 DG H1' . 30012 1 62 . 1 1 7 7 DG H2' H 1 2.5963 . . . . . 1 A 7 DG H2' . 30012 1 63 . 1 1 7 7 DG H2'' H 1 2.7522 . . . . . 1 A 7 DG H2'' . 30012 1 64 . 1 1 7 7 DG H21 H 1 9.2120 . . . . . 1 A 7 DG H21 . 30012 1 65 . 1 1 7 7 DG H22 H 1 6.7660 . . . . . 1 A 7 DG H22 . 30012 1 66 . 1 1 7 7 DG H3' H 1 5.0754 . . . . . 1 A 7 DG H3' . 30012 1 67 . 1 1 7 7 DG H4' H 1 4.5230 . . . . . 1 A 7 DG H4' . 30012 1 68 . 1 1 7 7 DG H5' H 1 4.3400 . . . . . 1 A 7 DG H5' . 30012 1 69 . 1 1 7 7 DG H5'' H 1 4.2195 . . . . . 1 A 7 DG H5'' . 30012 1 70 . 1 1 7 7 DG H8 H 1 7.8969 . . . . . 1 A 7 DG H8 . 30012 1 71 . 1 1 8 8 DT H1' H 1 6.4540 . . . . . 1 A 8 DT H1' . 30012 1 72 . 1 1 8 8 DT H2' H 1 2.4295 . . . . . 1 A 8 DT H2' . 30012 1 73 . 1 1 8 8 DT H2'' H 1 2.5340 . . . . . 1 A 8 DT H2'' . 30012 1 74 . 1 1 8 8 DT H3' H 1 5.0803 . . . . . 1 A 8 DT H3' . 30012 1 75 . 1 1 8 8 DT H4' H 1 4.4810 . . . . . 1 A 8 DT H4' . 30012 1 76 . 1 1 8 8 DT H71 H 1 1.8710 . . . . . 1 A 8 DT H71 . 30012 1 77 . 1 1 8 8 DT H72 H 1 1.8710 . . . . . 1 A 8 DT H72 . 30012 1 78 . 1 1 8 8 DT H73 H 1 1.8710 . . . . . 1 A 8 DT H73 . 30012 1 79 . 1 1 8 8 DT H5' H 1 4.2040 . . . . . 1 A 8 DT H5' . 30012 1 80 . 1 1 8 8 DT H5'' H 1 4.3490 . . . . . 1 A 8 DT H5'' . 30012 1 81 . 1 1 8 8 DT H6 H 1 7.8784 . . . . . 1 A 8 DT H6 . 30012 1 82 . 1 1 9 9 DG H1 H 1 11.1255 . . . . . 1 A 9 DG H1 . 30012 1 83 . 1 1 9 9 DG H1' H 1 6.3636 . . . . . 1 A 9 DG H1' . 30012 1 84 . 1 1 9 9 DG H2' H 1 2.3590 . . . . . 1 A 9 DG H2' . 30012 1 85 . 1 1 9 9 DG H2'' H 1 2.9585 . . . . . 1 A 9 DG H2'' . 30012 1 86 . 1 1 9 9 DG H21 H 1 8.6160 . . . . . 1 A 9 DG H21 . 30012 1 87 . 1 1 9 9 DG H22 H 1 6.1889 . . . . . 1 A 9 DG H22 . 30012 1 88 . 1 1 9 9 DG H3' H 1 4.9055 . . . . . 1 A 9 DG H3' . 30012 1 89 . 1 1 9 9 DG H4' H 1 4.5555 . . . . . 1 A 9 DG H4' . 30012 1 90 . 1 1 9 9 DG H5' H 1 4.3165 . . . . . 1 A 9 DG H5' . 30012 1 91 . 1 1 9 9 DG H5'' H 1 4.1176 . . . . . 1 A 9 DG H5'' . 30012 1 92 . 1 1 9 9 DG H8 H 1 7.5659 . . . . . 1 A 9 DG H8 . 30012 1 93 . 1 1 10 10 DT H1' H 1 5.6489 . . . . . 1 A 10 DT H1' . 30012 1 94 . 1 1 10 10 DT H2' H 1 2.0888 . . . . . 1 A 10 DT H2' . 30012 1 95 . 1 1 10 10 DT H2'' H 1 2.0890 . . . . . 1 A 10 DT H2'' . 30012 1 96 . 1 1 10 10 DT H3' H 1 4.5245 . . . . . 1 A 10 DT H3' . 30012 1 97 . 1 1 10 10 DT H4' H 1 4.3143 . . . . . 1 A 10 DT H4' . 30012 1 98 . 1 1 10 10 DT H71 H 1 1.6676 . . . . . 1 A 10 DT H71 . 30012 1 99 . 1 1 10 10 DT H72 H 1 1.6676 . . . . . 1 A 10 DT H72 . 30012 1 100 . 1 1 10 10 DT H73 H 1 1.6676 . . . . . 1 A 10 DT H73 . 30012 1 101 . 1 1 10 10 DT H5' H 1 4.2330 . . . . . 1 A 10 DT H5' . 30012 1 102 . 1 1 10 10 DT H5'' H 1 3.9900 . . . . . 1 A 10 DT H5'' . 30012 1 103 . 1 1 10 10 DT H6 H 1 7.3156 . . . . . 1 A 10 DT H6 . 30012 1 104 . 1 1 11 11 DG H1 H 1 11.8266 . . . . . 1 A 11 DG H1 . 30012 1 105 . 1 1 11 11 DG H1' H 1 6.0702 . . . . . 1 A 11 DG H1' . 30012 1 106 . 1 1 11 11 DG H2' H 1 2.5138 . . . . . 1 A 11 DG H2' . 30012 1 107 . 1 1 11 11 DG H2'' H 1 2.8899 . . . . . 1 A 11 DG H2'' . 30012 1 108 . 1 1 11 11 DG H21 H 1 9.0200 . . . . . 1 A 11 DG H21 . 30012 1 109 . 1 1 11 11 DG H22 H 1 6.9146 . . . . . 1 A 11 DG H22 . 30012 1 110 . 1 1 11 11 DG H3' H 1 5.0203 . . . . . 1 A 11 DG H3' . 30012 1 111 . 1 1 11 11 DG H4' H 1 4.3707 . . . . . 1 A 11 DG H4' . 30012 1 112 . 1 1 11 11 DG H5' H 1 4.2246 . . . . . 1 A 11 DG H5' . 30012 1 113 . 1 1 11 11 DG H5'' H 1 4.1999 . . . . . 1 A 11 DG H5'' . 30012 1 114 . 1 1 11 11 DG H8 H 1 8.0277 . . . . . 1 A 11 DG H8 . 30012 1 115 . 1 1 12 12 DG H1 H 1 11.3626 . . . . . 1 A 12 DG H1 . 30012 1 116 . 1 1 12 12 DG H1' H 1 5.9173 . . . . . 1 A 12 DG H1' . 30012 1 117 . 1 1 12 12 DG H2' H 1 2.5157 . . . . . 1 A 12 DG H2' . 30012 1 118 . 1 1 12 12 DG H2'' H 1 2.8720 . . . . . 1 A 12 DG H2'' . 30012 1 119 . 1 1 12 12 DG H21 H 1 9.2030 . . . . . 1 A 12 DG H21 . 30012 1 120 . 1 1 12 12 DG H22 H 1 6.3330 . . . . . 1 A 12 DG H22 . 30012 1 121 . 1 1 12 12 DG H3' H 1 5.0236 . . . . . 1 A 12 DG H3' . 30012 1 122 . 1 1 12 12 DG H4' H 1 4.7650 . . . . . 1 A 12 DG H4' . 30012 1 123 . 1 1 12 12 DG H5' H 1 4.3590 . . . . . 1 A 12 DG H5' . 30012 1 124 . 1 1 12 12 DG H5'' H 1 4.3160 . . . . . 1 A 12 DG H5'' . 30012 1 125 . 1 1 12 12 DG H8 H 1 7.8463 . . . . . 1 A 12 DG H8 . 30012 1 126 . 1 1 13 13 DG H1 H 1 11.1032 . . . . . 1 A 13 DG H1 . 30012 1 127 . 1 1 13 13 DG H1' H 1 6.2153 . . . . . 1 A 13 DG H1' . 30012 1 128 . 1 1 13 13 DG H2' H 1 2.3587 . . . . . 1 A 13 DG H2' . 30012 1 129 . 1 1 13 13 DG H2'' H 1 2.5124 . . . . . 1 A 13 DG H2'' . 30012 1 130 . 1 1 13 13 DG H21 H 1 8.7160 . . . . . 1 A 13 DG H21 . 30012 1 131 . 1 1 13 13 DG H22 H 1 6.8713 . . . . . 1 A 13 DG H22 . 30012 1 132 . 1 1 13 13 DG H3' H 1 4.6117 . . . . . 1 A 13 DG H3' . 30012 1 133 . 1 1 13 13 DG H4' H 1 3.7816 . . . . . 1 A 13 DG H4' . 30012 1 134 . 1 1 13 13 DG H5' H 1 3.1374 . . . . . 1 A 13 DG H5' . 30012 1 135 . 1 1 13 13 DG H5'' H 1 3.1374 . . . . . 1 A 13 DG H5'' . 30012 1 136 . 1 1 13 13 DG H8 H 1 7.6030 . . . . . 1 A 13 DG H8 . 30012 1 137 . 1 1 14 14 DA H1' H 1 6.1588 . . . . . 1 A 14 DA H1' . 30012 1 138 . 1 1 14 14 DA H2' H 1 2.6089 . . . . . 1 A 14 DA H2' . 30012 1 139 . 1 1 14 14 DA H2'' H 1 2.7132 . . . . . 1 A 14 DA H2'' . 30012 1 140 . 1 1 14 14 DA H3' H 1 4.7980 . . . . . 1 A 14 DA H3' . 30012 1 141 . 1 1 14 14 DA H4' H 1 4.2600 . . . . . 1 A 14 DA H4' . 30012 1 142 . 1 1 14 14 DA H5' H 1 4.0313 . . . . . 1 A 14 DA H5' . 30012 1 143 . 1 1 14 14 DA H5'' H 1 3.9162 . . . . . 1 A 14 DA H5'' . 30012 1 144 . 1 1 14 14 DA H8 H 1 8.1564 . . . . . 1 A 14 DA H8 . 30012 1 145 . 1 1 15 15 DA H1' H 1 6.3342 . . . . . 1 A 15 DA H1' . 30012 1 146 . 1 1 15 15 DA H2' H 1 2.7136 . . . . . 1 A 15 DA H2' . 30012 1 147 . 1 1 15 15 DA H2'' H 1 2.8663 . . . . . 1 A 15 DA H2'' . 30012 1 148 . 1 1 15 15 DA H3' H 1 4.9890 . . . . . 1 A 15 DA H3' . 30012 1 149 . 1 1 15 15 DA H4' H 1 4.4240 . . . . . 1 A 15 DA H4' . 30012 1 150 . 1 1 15 15 DA H5' H 1 4.1920 . . . . . 1 A 15 DA H5' . 30012 1 151 . 1 1 15 15 DA H5'' H 1 4.0200 . . . . . 1 A 15 DA H5'' . 30012 1 152 . 1 1 15 15 DA H8 H 1 8.3538 . . . . . 1 A 15 DA H8 . 30012 1 153 . 1 1 16 16 DT H1' H 1 5.9462 . . . . . 1 A 16 DT H1' . 30012 1 154 . 1 1 16 16 DT H2' H 1 1.5443 . . . . . 1 A 16 DT H2' . 30012 1 155 . 1 1 16 16 DT H2'' H 1 2.0180 . . . . . 1 A 16 DT H2'' . 30012 1 156 . 1 1 16 16 DT H3' H 1 4.9815 . . . . . 1 A 16 DT H3' . 30012 1 157 . 1 1 16 16 DT H4' H 1 4.5640 . . . . . 1 A 16 DT H4' . 30012 1 158 . 1 1 16 16 DT H71 H 1 1.7950 . . . . . 1 A 16 DT H71 . 30012 1 159 . 1 1 16 16 DT H72 H 1 1.7950 . . . . . 1 A 16 DT H72 . 30012 1 160 . 1 1 16 16 DT H73 H 1 1.7950 . . . . . 1 A 16 DT H73 . 30012 1 161 . 1 1 16 16 DT H5' H 1 4.0117 . . . . . 1 A 16 DT H5' . 30012 1 162 . 1 1 16 16 DT H5'' H 1 4.1705 . . . . . 1 A 16 DT H5'' . 30012 1 163 . 1 1 16 16 DT H6 H 1 7.4329 . . . . . 1 A 16 DT H6 . 30012 1 164 . 1 1 17 17 DA H1' H 1 6.1316 . . . . . 1 A 17 DA H1' . 30012 1 165 . 1 1 17 17 DA H2 H 1 7.3597 . . . . . 1 A 17 DA H2 . 30012 1 166 . 1 1 17 17 DA H2'' H 1 2.6732 . . . . . 1 A 17 DA H2'' . 30012 1 167 . 1 1 17 17 DA H3' H 1 4.9773 . . . . . 1 A 17 DA H3' . 30012 1 168 . 1 1 17 17 DA H4' H 1 4.1280 . . . . . 1 A 17 DA H4' . 30012 1 169 . 1 1 17 17 DA H5' H 1 3.9853 . . . . . 1 A 17 DA H5' . 30012 1 170 . 1 1 17 17 DA H5'' H 1 3.8267 . . . . . 1 A 17 DA H5'' . 30012 1 171 . 1 1 17 17 DA H8 H 1 7.9382 . . . . . 1 A 17 DA H8 . 30012 1 172 . 1 1 18 18 DG H1 H 1 11.3470 . . . . . 1 A 18 DG H1 . 30012 1 173 . 1 1 18 18 DG H1' H 1 5.9855 . . . . . 1 A 18 DG H1' . 30012 1 174 . 1 1 18 18 DG H2' H 1 2.6158 . . . . . 1 A 18 DG H2' . 30012 1 175 . 1 1 18 18 DG H2'' H 1 2.8551 . . . . . 1 A 18 DG H2'' . 30012 1 176 . 1 1 18 18 DG H21 H 1 8.8780 . . . . . 1 A 18 DG H21 . 30012 1 177 . 1 1 18 18 DG H22 H 1 5.9310 . . . . . 1 A 18 DG H22 . 30012 1 178 . 1 1 18 18 DG H3' H 1 4.9470 . . . . . 1 A 18 DG H3' . 30012 1 179 . 1 1 18 18 DG H4' H 1 4.3932 . . . . . 1 A 18 DG H4' . 30012 1 180 . 1 1 18 18 DG H5'' H 1 4.1204 . . . . . 1 A 18 DG H5'' . 30012 1 181 . 1 1 18 18 DG H8 H 1 8.0649 . . . . . 1 A 18 DG H8 . 30012 1 182 . 1 1 19 19 DG H1 H 1 11.2095 . . . . . 1 A 19 DG H1 . 30012 1 183 . 1 1 19 19 DG H1' H 1 5.9622 . . . . . 1 A 19 DG H1' . 30012 1 184 . 1 1 19 19 DG H2' H 1 2.3824 . . . . . 1 A 19 DG H2' . 30012 1 185 . 1 1 19 19 DG H2'' H 1 2.6590 . . . . . 1 A 19 DG H2'' . 30012 1 186 . 1 1 19 19 DG H21 H 1 8.8910 . . . . . 1 A 19 DG H21 . 30012 1 187 . 1 1 19 19 DG H22 H 1 6.5400 . . . . . 1 A 19 DG H22 . 30012 1 188 . 1 1 19 19 DG H3' H 1 4.9783 . . . . . 1 A 19 DG H3' . 30012 1 189 . 1 1 19 19 DG H5' H 1 4.3445 . . . . . 1 A 19 DG H5' . 30012 1 190 . 1 1 19 19 DG H5'' H 1 4.1813 . . . . . 1 A 19 DG H5'' . 30012 1 191 . 1 1 19 19 DG H8 H 1 7.8354 . . . . . 1 A 19 DG H8 . 30012 1 192 . 1 1 20 20 DG H1 H 1 10.6856 . . . . . 1 A 20 DG H1 . 30012 1 193 . 1 1 20 20 DG H1' H 1 5.9046 . . . . . 1 A 20 DG H1' . 30012 1 194 . 1 1 20 20 DG H2' H 1 2.3837 . . . . . 1 A 20 DG H2' . 30012 1 195 . 1 1 20 20 DG H2'' H 1 2.6542 . . . . . 1 A 20 DG H2'' . 30012 1 196 . 1 1 20 20 DG H21 H 1 8.3010 . . . . . 1 A 20 DG H21 . 30012 1 197 . 1 1 20 20 DG H22 H 1 6.5871 . . . . . 1 A 20 DG H22 . 30012 1 198 . 1 1 20 20 DG H3' H 1 4.8417 . . . . . 1 A 20 DG H3' . 30012 1 199 . 1 1 20 20 DG H4' H 1 4.3917 . . . . . 1 A 20 DG H4' . 30012 1 200 . 1 1 20 20 DG H5' H 1 4.1909 . . . . . 1 A 20 DG H5' . 30012 1 201 . 1 1 20 20 DG H5'' H 1 4.0292 . . . . . 1 A 20 DG H5'' . 30012 1 202 . 1 1 20 20 DG H8 H 1 7.5041 . . . . . 1 A 20 DG H8 . 30012 1 203 . 1 1 21 21 DA H1' H 1 5.8090 . . . . . 1 A 21 DA H1' . 30012 1 204 . 1 1 21 21 DA H2' H 1 2.2390 . . . . . 1 A 21 DA H2' . 30012 1 205 . 1 1 21 21 DA H2'' H 1 2.3904 . . . . . 1 A 21 DA H2'' . 30012 1 206 . 1 1 21 21 DA H3' H 1 4.7124 . . . . . 1 A 21 DA H3' . 30012 1 207 . 1 1 21 21 DA H4' H 1 4.1918 . . . . . 1 A 21 DA H4' . 30012 1 208 . 1 1 21 21 DA H5'' H 1 4.0290 . . . . . 1 A 21 DA H5'' . 30012 1 209 . 1 1 21 21 DA H8 H 1 7.6761 . . . . . 1 A 21 DA H8 . 30012 1 210 . 1 1 22 22 DA H1' H 1 5.9073 . . . . . 1 A 22 DA H1' . 30012 1 211 . 1 1 22 22 DA H2 H 1 7.3610 . . . . . 1 A 22 DA H2 . 30012 1 212 . 1 1 22 22 DA H2' H 1 2.1883 . . . . . 1 A 22 DA H2' . 30012 1 213 . 1 1 22 22 DA H2'' H 1 2.2970 . . . . . 1 A 22 DA H2'' . 30012 1 214 . 1 1 22 22 DA H3' H 1 4.7360 . . . . . 1 A 22 DA H3' . 30012 1 215 . 1 1 22 22 DA H4' H 1 4.4417 . . . . . 1 A 22 DA H4' . 30012 1 216 . 1 1 22 22 DA H5' H 1 3.9370 . . . . . 1 A 22 DA H5' . 30012 1 217 . 1 1 22 22 DA H5'' H 1 4.0288 . . . . . 1 A 22 DA H5'' . 30012 1 218 . 1 1 22 22 DA H8 H 1 7.8150 . . . . . 1 A 22 DA H8 . 30012 1 stop_ save_