data_34611 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34611 _Entry.Title ; Three-quartet c-kit2 G-quadruplex stabilized by a pyrene conjugate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-16 _Entry.Accession_date 2021-03-16 _Entry.Last_release_date 2021-04-14 _Entry.Original_release_date 2021-04-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 K. Peterkova K. . . . 34611 2 I. Durnik I. . . . 34611 3 R. Marek R. . . . 34611 4 J. Plavec J. . . . 34611 5 P. Podbevsek P. . . . 34611 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34611 G-quadruplex . 34611 c-kit2 . 34611 pyrene . 34611 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34611 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 32 34611 '1H chemical shifts' 134 34611 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 . . 2022-06-09 2021-03-16 update BMRB 'update entry citation' 34611 1 . . 2021-08-02 2021-03-16 original author 'original release' 34611 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7NWD 'BMRB Entry Tracking System' 34611 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34611 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34365512 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; c-kit2 G-quadruplex stabilized via a covalent probe: exploring G-quartet asymmetry ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 49 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 8947 _Citation.Page_last 8960 _Citation.Year 2021 _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 K. Peterkova K. . . . 34611 1 2 I. Durnik I. . . . 34611 1 3 R. Marek R. . . . 34611 1 4 J. Plavec J. . . . 34611 1 5 P. Podbevsek P. . . . 34611 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34611 _Assembly.ID 1 _Assembly.Name c-kit2_py1 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions 2 _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 unit_1 1 $entity_1 A A yes . . . . . . 34611 1 2 unit_2 2 $entity_K B A no . . . . . . 34611 1 3 unit_3 2 $entity_K C A no . . . . . . 34611 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34611 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; XGGGCGGGCGCTAGGGAGGG T ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 6771.506 _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 . UTB . 34611 1 2 . DG . 34611 1 3 . DG . 34611 1 4 . DG . 34611 1 5 . DC . 34611 1 6 . DG . 34611 1 7 . DG . 34611 1 8 . DG . 34611 1 9 . DC . 34611 1 10 . DG . 34611 1 11 . DC . 34611 1 12 . DT . 34611 1 13 . DA . 34611 1 14 . DG . 34611 1 15 . DG . 34611 1 16 . DG . 34611 1 17 . DA . 34611 1 18 . DG . 34611 1 19 . DG . 34611 1 20 . DG . 34611 1 21 . DT . 34611 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 . UTB 1 1 34611 1 . DG 2 2 34611 1 . DG 3 3 34611 1 . DG 4 4 34611 1 . DC 5 5 34611 1 . DG 6 6 34611 1 . DG 7 7 34611 1 . DG 8 8 34611 1 . DC 9 9 34611 1 . DG 10 10 34611 1 . DC 11 11 34611 1 . DT 12 12 34611 1 . DA 13 13 34611 1 . DG 14 14 34611 1 . DG 15 15 34611 1 . DG 16 16 34611 1 . DA 17 17 34611 1 . DG 18 18 34611 1 . DG 19 19 34611 1 . DG 20 20 34611 1 . DT 21 21 34611 1 stop_ save_ save_entity_K _Entity.Sf_category entity _Entity.Sf_framecode entity_K _Entity.Entry_ID 34611 _Entity.ID 2 _Entity.BMRB_code K _Entity.Name entity_K _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 K _Entity.Nonpolymer_comp_label $chem_comp_K _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 34611 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 34611 2 K 'Three letter code' 34611 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 34611 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 34611 _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 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34611 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 34611 _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' . . . . . . . . . . . . . . . . 34611 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 34611 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/K/q+1 _Chem_comp.Mon_nstd_flag no _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 34611 K NPYPAHLBTDXSSS-UHFFFAOYSA-N InChIKey InChI 1.03 34611 K [K+] SMILES ACDLabs 10.04 34611 K [K+] SMILES CACTVS 3.341 34611 K [K+] SMILES 'OpenEye OEToolkits' 1.5.0 34611 K [K+] SMILES_CANONICAL CACTVS 3.341 34611 K [K+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34611 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 34611 K 'potassium(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34611 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 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34611 K stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34611 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM c-kit2_py1, 5 mM potassium phosphate, 20 mM potassion chloride, 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 c-kit2_py1 'natural abundance' 1 $assembly 1 $entity_1 . . 1.0 . . mM 0.1 . . . 34611 1 2 'potassium phosphate' 'natural abundance' . . . . . . 5 . . mM 0.5 . . . 34611 1 3 'potassion chloride' 'natural abundance' . . . . . . 20 . . mM 1.0 . . . 34611 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 34611 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 25 . mM 34611 1 pH 7.0 . pH 34611 1 pressure 1 . atm 34611 1 temperature 298 . K 34611 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34611 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34611 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34611 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34611 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'National Magnetic Resonance Facility at Madison' . . 34611 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34611 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34611 _Software.ID 3 _Software.Type . _Software.Name Amber _Software.Version 16 _Software.DOI . _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' . . 34611 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34611 3 'structure calculation' . 34611 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34611 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker AVANCE NEO 600 MHz NMR spectrometer' _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 34611 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'Bruker AVANCE NEO 600 MHz NMR spectrometer' . 600 . . . 34611 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 34611 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34611 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34611 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 34611 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 DSS 'methyl protons' . . . . ppm 0.0 external direct 0.251449530 . . . . . 34611 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1 . . . . . 34611 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 34611 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 34611 1 2 '2D 1H-13C HSQC' . . . 34611 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 UTB H1' H 1 5.905 0.001 . 1 . . . . A 1 UTB H1' . 34611 1 2 . 1 . 1 1 1 UTB H2' H 1 2.621 0.001 . 1 . . . . A 1 UTB H2' . 34611 1 3 . 1 . 1 1 1 UTB H2'' H 1 2.091 0.002 . 1 . . . . A 1 UTB H2'' . 34611 1 4 . 1 . 1 1 1 UTB H3' H 1 4.697 0.000 . 1 . . . . A 1 UTB H3' . 34611 1 5 . 1 . 1 1 1 UTB H6 H 1 7.990 0.000 . 1 . . . . A 1 UTB H6 . 34611 1 6 . 1 . 1 1 1 UTB H12 H 1 8.348 0.001 . 1 . . . . A 1 UTB H12 . 34611 1 7 . 1 . 1 1 1 UTB H13 H 1 7.797 0.001 . 1 . . . . A 1 UTB H13 . 34611 1 8 . 1 . 1 1 1 UTB H14 H 1 7.670 0.001 . 1 . . . . A 1 UTB H14 . 34611 1 9 . 1 . 1 1 1 UTB H15 H 1 7.597 0.002 . 1 . . . . A 1 UTB H15 . 34611 1 10 . 1 . 1 1 1 UTB H16 H 1 7.846 0.000 . 1 . . . . A 1 UTB H16 . 34611 1 11 . 1 . 1 1 1 UTB H17 H 1 7.751 0.002 . 1 . . . . A 1 UTB H17 . 34611 1 12 . 1 . 1 1 1 UTB H18 H 1 7.566 0.000 . 1 . . . . A 1 UTB H18 . 34611 1 13 . 1 . 1 1 1 UTB H19 H 1 7.536 0.000 . 1 . . . . A 1 UTB H19 . 34611 1 14 . 1 . 1 1 1 UTB H20 H 1 7.656 0.000 . 1 . . . . A 1 UTB H20 . 34611 1 15 . 1 . 1 1 1 UTB C6 C 13 142.604 0.000 . 1 . . . . A 1 UTB C6 . 34611 1 16 . 1 . 1 1 1 UTB C14 C 13 124.020 0.000 . 1 . . . . A 1 UTB C14 . 34611 1 17 . 1 . 1 1 1 UTB C15 C 13 128.142 0.000 . 1 . . . . A 1 UTB C15 . 34611 1 18 . 1 . 1 1 1 UTB C18 C 13 124.994 0.000 . 1 . . . . A 1 UTB C18 . 34611 1 19 . 1 . 1 1 1 UTB C19 C 13 128.297 0.000 . 1 . . . . A 1 UTB C19 . 34611 1 20 . 1 . 1 1 1 UTB C22 C 13 125.098 0.000 . 1 . . . . A 1 UTB C22 . 34611 1 21 . 1 . 1 1 1 UTB C23 C 13 125.956 0.000 . 1 . . . . A 1 UTB C23 . 34611 1 22 . 1 . 1 1 1 UTB C25 C 13 125.287 0.000 . 1 . . . . A 1 UTB C25 . 34611 1 23 . 1 . 1 1 1 UTB C26 C 13 127.810 0.000 . 1 . . . . A 1 UTB C26 . 34611 1 24 . 1 . 1 1 1 UTB C27 C 13 126.663 0.000 . 1 . . . . A 1 UTB C27 . 34611 1 25 . 1 . 1 2 2 DG H1 H 1 11.889 0.001 . 1 . . . . A 2 DG H1 . 34611 1 26 . 1 . 1 2 2 DG H1' H 1 6.166 0.002 . 1 . . . . A 2 DG H1' . 34611 1 27 . 1 . 1 2 2 DG H2' H 1 3.081 0.001 . 1 . . . . A 2 DG H2' . 34611 1 28 . 1 . 1 2 2 DG H2'' H 1 2.826 0.002 . 1 . . . . A 2 DG H2'' . 34611 1 29 . 1 . 1 2 2 DG H3' H 1 4.992 0.000 . 1 . . . . A 2 DG H3' . 34611 1 30 . 1 . 1 2 2 DG H8 H 1 8.158 0.001 . 1 . . . . A 2 DG H8 . 34611 1 31 . 1 . 1 2 2 DG C8 C 13 135.35 0.000 . 1 . . . . A 2 DG C8 . 34611 1 32 . 1 . 1 3 3 DG H1 H 1 11.168 0.000 . 1 . . . . A 3 DG H1 . 34611 1 33 . 1 . 1 3 3 DG H1' H 1 6.198 0.002 . 1 . . . . A 3 DG H1' . 34611 1 34 . 1 . 1 3 3 DG H2' H 1 2.934 0.002 . 1 . . . . A 3 DG H2' . 34611 1 35 . 1 . 1 3 3 DG H2'' H 1 2.660 0.000 . 1 . . . . A 3 DG H2'' . 34611 1 36 . 1 . 1 3 3 DG H3' H 1 5.003 0.000 . 1 . . . . A 3 DG H3' . 34611 1 37 . 1 . 1 3 3 DG H8 H 1 7.757 0.001 . 1 . . . . A 3 DG H8 . 34611 1 38 . 1 . 1 3 3 DG C8 C 13 134.606 0.000 . 1 . . . . A 3 DG C8 . 34611 1 39 . 1 . 1 4 4 DG H1 H 1 11.096 0.001 . 1 . . . . A 4 DG H1 . 34611 1 40 . 1 . 1 4 4 DG H1' H 1 6.391 0.000 . 1 . . . . A 4 DG H1' . 34611 1 41 . 1 . 1 4 4 DG H2' H 1 2.527 0.001 . 1 . . . . A 4 DG H2' . 34611 1 42 . 1 . 1 4 4 DG H2'' H 1 2.635 0.002 . 1 . . . . A 4 DG H2'' . 34611 1 43 . 1 . 1 4 4 DG H3' H 1 5.075 0.001 . 1 . . . . A 4 DG H3' . 34611 1 44 . 1 . 1 4 4 DG H8 H 1 7.719 0.000 . 1 . . . . A 4 DG H8 . 34611 1 45 . 1 . 1 4 4 DG C8 C 13 135.306 0.000 . 1 . . . . A 4 DG C8 . 34611 1 46 . 1 . 1 5 5 DC H1' H 1 6.489 0.000 . 1 . . . . A 5 DC H1' . 34611 1 47 . 1 . 1 5 5 DC H2' H 1 2.743 0.001 . 1 . . . . A 5 DC H2' . 34611 1 48 . 1 . 1 5 5 DC H2'' H 1 2.406 0.000 . 1 . . . . A 5 DC H2'' . 34611 1 49 . 1 . 1 5 5 DC H3' H 1 5.092 0.000 . 1 . . . . A 5 DC H3' . 34611 1 50 . 1 . 1 5 5 DC H5 H 1 6.177 0.000 . 1 . . . . A 5 DC H5 . 34611 1 51 . 1 . 1 5 5 DC H6 H 1 8.017 0.000 . 1 . . . . A 5 DC H6 . 34611 1 52 . 1 . 1 5 5 DC C6 C 13 141.509 0.000 . 1 . . . . A 5 DC C6 . 34611 1 53 . 1 . 1 6 6 DG H1 H 1 10.666 0.003 . 1 . . . . A 6 DG H1 . 34611 1 54 . 1 . 1 6 6 DG H1' H 1 6.133 0.001 . 1 . . . . A 6 DG H1' . 34611 1 55 . 1 . 1 6 6 DG H2' H 1 2.850 0.001 . 1 . . . . A 6 DG H2' . 34611 1 56 . 1 . 1 6 6 DG H2'' H 1 2.422 0.002 . 1 . . . . A 6 DG H2'' . 34611 1 57 . 1 . 1 6 6 DG H3' H 1 5.117 0.000 . 1 . . . . A 6 DG H3' . 34611 1 58 . 1 . 1 6 6 DG H8 H 1 7.970 0.003 . 1 . . . . A 6 DG H8 . 34611 1 59 . 1 . 1 6 6 DG C8 C 13 134.479 0.000 . 1 . . . . A 6 DG C8 . 34611 1 60 . 1 . 1 7 7 DG H1 H 1 11.292 0.001 . 1 . . . . A 7 DG H1 . 34611 1 61 . 1 . 1 7 7 DG H1' H 1 5.984 0.001 . 1 . . . . A 7 DG H1' . 34611 1 62 . 1 . 1 7 7 DG H2' H 1 2.703 0.002 . 1 . . . . A 7 DG H2' . 34611 1 63 . 1 . 1 7 7 DG H2'' H 1 2.631 0.002 . 1 . . . . A 7 DG H2'' . 34611 1 64 . 1 . 1 7 7 DG H3' H 1 4.983 0.000 . 1 . . . . A 7 DG H3' . 34611 1 65 . 1 . 1 7 7 DG H8 H 1 7.863 0.000 . 1 . . . . A 7 DG H8 . 34611 1 66 . 1 . 1 7 7 DG C8 C 13 135.398 0.000 . 1 . . . . A 7 DG C8 . 34611 1 67 . 1 . 1 8 8 DG H1 H 1 11.197 0.003 . 1 . . . . A 8 DG H1 . 34611 1 68 . 1 . 1 8 8 DG H1' H 1 6.259 0.000 . 1 . . . . A 8 DG H1' . 34611 1 69 . 1 . 1 8 8 DG H2' H 1 2.287 0.000 . 1 . . . . A 8 DG H2' . 34611 1 70 . 1 . 1 8 8 DG H2'' H 1 2.441 0.002 . 1 . . . . A 8 DG H2'' . 34611 1 71 . 1 . 1 8 8 DG H8 H 1 7.700 0.001 . 1 . . . . A 8 DG H8 . 34611 1 72 . 1 . 1 8 8 DG C8 C 13 135.213 0.000 . 1 . . . . A 8 DG C8 . 34611 1 73 . 1 . 1 9 9 DC H1' H 1 6.059 0.000 . 1 . . . . A 9 DC H1' . 34611 1 74 . 1 . 1 9 9 DC H2' H 1 2.303 0.000 . 1 . . . . A 9 DC H2' . 34611 1 75 . 1 . 1 9 9 DC H2'' H 1 1.769 0.001 . 1 . . . . A 9 DC H2'' . 34611 1 76 . 1 . 1 9 9 DC H3' H 1 4.618 0.000 . 1 . . . . A 9 DC H3' . 34611 1 77 . 1 . 1 9 9 DC H5 H 1 5.986 0.000 . 1 . . . . A 9 DC H5 . 34611 1 78 . 1 . 1 9 9 DC H6 H 1 7.526 0.000 . 1 . . . . A 9 DC H6 . 34611 1 79 . 1 . 1 9 9 DC C6 C 13 141.432 0.000 . 1 . . . . A 9 DC C6 . 34611 1 80 . 1 . 1 10 10 DG H1' H 1 6.055 0.001 . 1 . . . . A 10 DG H1' . 34611 1 81 . 1 . 1 10 10 DG H2' H 1 2.702 0.002 . 1 . . . . A 10 DG H2' . 34611 1 82 . 1 . 1 10 10 DG H2'' H 1 2.875 0.001 . 1 . . . . A 10 DG H2'' . 34611 1 83 . 1 . 1 10 10 DG H3' H 1 5.047 0.002 . 1 . . . . A 10 DG H3' . 34611 1 84 . 1 . 1 10 10 DG H8 H 1 7.965 0.001 . 1 . . . . A 10 DG H8 . 34611 1 85 . 1 . 1 10 10 DG C8 C 13 137.005 0.000 . 1 . . . . A 10 DG C8 . 34611 1 86 . 1 . 1 11 11 DC H1' H 1 6.314 0.001 . 1 . . . . A 11 DC H1' . 34611 1 87 . 1 . 1 11 11 DC H2' H 1 2.678 0.003 . 1 . . . . A 11 DC H2' . 34611 1 88 . 1 . 1 11 11 DC H2'' H 1 2.317 0.001 . 1 . . . . A 11 DC H2'' . 34611 1 89 . 1 . 1 11 11 DC H3' H 1 4.887 0.000 . 1 . . . . A 11 DC H3' . 34611 1 90 . 1 . 1 11 11 DC H5 H 1 6.103 0.000 . 1 . . . . A 11 DC H5 . 34611 1 91 . 1 . 1 11 11 DC H6 H 1 7.948 0.003 . 1 . . . . A 11 DC H6 . 34611 1 92 . 1 . 1 11 11 DC C6 C 13 141.906 0.000 . 1 . . . . A 11 DC C6 . 34611 1 93 . 1 . 1 12 12 DT H1' H 1 6.034 0.005 . 1 . . . . A 12 DT H1' . 34611 1 94 . 1 . 1 12 12 DT H2' H 1 2.177 0.000 . 1 . . . . A 12 DT H2' . 34611 1 95 . 1 . 1 12 12 DT H2'' H 1 1.694 0.001 . 1 . . . . A 12 DT H2'' . 34611 1 96 . 1 . 1 12 12 DT H6 H 1 7.491 0.000 . 1 . . . . A 12 DT H6 . 34611 1 97 . 1 . 1 12 12 DT H71 H 1 1.894 0.001 . 3 . . . . A 12 DT H71 . 34611 1 98 . 1 . 1 12 12 DT H72 H 1 1.894 0.001 . 3 . . . . A 12 DT H72 . 34611 1 99 . 1 . 1 12 12 DT H73 H 1 1.894 0.001 . 3 . . . . A 12 DT H73 . 34611 1 100 . 1 . 1 12 12 DT C6 C 13 136.733 0.000 . 1 . . . . A 12 DT C6 . 34611 1 101 . 1 . 1 13 13 DA H1' H 1 6.282 0.002 . 1 . . . . A 13 DA H1' . 34611 1 102 . 1 . 1 13 13 DA H2 H 1 7.882 0.000 . 1 . . . . A 13 DA H2 . 34611 1 103 . 1 . 1 13 13 DA H2' H 1 2.838 0.002 . 1 . . . . A 13 DA H2' . 34611 1 104 . 1 . 1 13 13 DA H2'' H 1 2.971 0.001 . 1 . . . . A 13 DA H2'' . 34611 1 105 . 1 . 1 13 13 DA H3' H 1 5.127 0.000 . 1 . . . . A 13 DA H3' . 34611 1 106 . 1 . 1 13 13 DA H8 H 1 8.243 0.001 . 1 . . . . A 13 DA H8 . 34611 1 107 . 1 . 1 13 13 DA C2 C 13 152.032 0.000 . 1 . . . . A 13 DA C2 . 34611 1 108 . 1 . 1 13 13 DA C8 C 13 139.183 0.000 . 1 . . . . A 13 DA C8 . 34611 1 109 . 1 . 1 14 14 DG H1 H 1 10.912 0.001 . 1 . . . . A 14 DG H1 . 34611 1 110 . 1 . 1 14 14 DG H1' H 1 6.173 0.002 . 1 . . . . A 14 DG H1' . 34611 1 111 . 1 . 1 14 14 DG H2' H 1 3.024 0.001 . 1 . . . . A 14 DG H2' . 34611 1 112 . 1 . 1 14 14 DG H2'' H 1 2.756 0.003 . 1 . . . . A 14 DG H2'' . 34611 1 113 . 1 . 1 14 14 DG H3' H 1 5.031 0.000 . 1 . . . . A 14 DG H3' . 34611 1 114 . 1 . 1 14 14 DG H8 H 1 7.993 0.001 . 1 . . . . A 14 DG H8 . 34611 1 115 . 1 . 1 14 14 DG C8 C 13 134.529 0.000 . 1 . . . . A 14 DG C8 . 34611 1 116 . 1 . 1 15 15 DG H1 H 1 11.095 0.001 . 1 . . . . A 15 DG H1 . 34611 1 117 . 1 . 1 15 15 DG H1' H 1 6.141 0.004 . 1 . . . . A 15 DG H1' . 34611 1 118 . 1 . 1 15 15 DG H2' H 1 2.41 0.000 . 1 . . . . A 15 DG H2' . 34611 1 119 . 1 . 1 15 15 DG H2'' H 1 2.903 0.003 . 1 . . . . A 15 DG H2'' . 34611 1 120 . 1 . 1 15 15 DG H3' H 1 5.027 0.000 . 1 . . . . A 15 DG H3' . 34611 1 121 . 1 . 1 15 15 DG H8 H 1 7.697 0.000 . 1 . . . . A 15 DG H8 . 34611 1 122 . 1 . 1 15 15 DG C8 C 13 134.694 0.000 . 1 . . . . A 15 DG C8 . 34611 1 123 . 1 . 1 16 16 DG H1 H 1 11.000 0.001 . 1 . . . . A 16 DG H1 . 34611 1 124 . 1 . 1 16 16 DG H1' H 1 6.402 0.000 . 1 . . . . A 16 DG H1' . 34611 1 125 . 1 . 1 16 16 DG H2' H 1 2.529 0.000 . 1 . . . . A 16 DG H2' . 34611 1 126 . 1 . 1 16 16 DG H2'' H 1 2.635 0.002 . 1 . . . . A 16 DG H2'' . 34611 1 127 . 1 . 1 16 16 DG H3' H 1 5.074 0.001 . 1 . . . . A 16 DG H3' . 34611 1 128 . 1 . 1 16 16 DG H8 H 1 7.719 0.000 . 1 . . . . A 16 DG H8 . 34611 1 129 . 1 . 1 16 16 DG C8 C 13 135.307 0.000 . 1 . . . . A 16 DG C8 . 34611 1 130 . 1 . 1 17 17 DA H1' H 1 6.676 0.000 . 1 . . . . A 17 DA H1' . 34611 1 131 . 1 . 1 17 17 DA H2 H 1 8.313 0.000 . 1 . . . . A 17 DA H2 . 34611 1 132 . 1 . 1 17 17 DA H2' H 1 2.917 0.001 . 2 . . . . A 17 DA H2' . 34611 1 133 . 1 . 1 17 17 DA H2'' H 1 2.917 0.001 . 2 . . . . A 17 DA H2'' . 34611 1 134 . 1 . 1 17 17 DA H3' H 1 5.217 0.002 . 1 . . . . A 17 DA H3' . 34611 1 135 . 1 . 1 17 17 DA H8 H 1 8.522 0.000 . 1 . . . . A 17 DA H8 . 34611 1 136 . 1 . 1 17 17 DA C2 C 13 152.69 0.000 . 1 . . . . A 17 DA C2 . 34611 1 137 . 1 . 1 17 17 DA C8 C 13 139.81 0.000 . 1 . . . . A 17 DA C8 . 34611 1 138 . 1 . 1 18 18 DG H1 H 1 11.663 0.001 . 1 . . . . A 18 DG H1 . 34611 1 139 . 1 . 1 18 18 DG H1' H 1 6.124 0.004 . 1 . . . . A 18 DG H1' . 34611 1 140 . 1 . 1 18 18 DG H2' H 1 2.855 0.000 . 1 . . . . A 18 DG H2' . 34611 1 141 . 1 . 1 18 18 DG H2'' H 1 2.399 0.001 . 1 . . . . A 18 DG H2'' . 34611 1 142 . 1 . 1 18 18 DG H3' H 1 5.149 0.001 . 1 . . . . A 18 DG H3' . 34611 1 143 . 1 . 1 18 18 DG H8 H 1 7.823 0.001 . 1 . . . . A 18 DG H8 . 34611 1 144 . 1 . 1 18 18 DG C8 C 13 134.323 0.000 . 1 . . . . A 18 DG C8 . 34611 1 145 . 1 . 1 19 19 DG H1 H 1 11.490 0.001 . 1 . . . . A 19 DG H1 . 34611 1 146 . 1 . 1 19 19 DG H1' H 1 6.054 0.002 . 1 . . . . A 19 DG H1' . 34611 1 147 . 1 . 1 19 19 DG H2' H 1 2.697 0.000 . 1 . . . . A 19 DG H2' . 34611 1 148 . 1 . 1 19 19 DG H3' H 1 5.063 0.000 . 1 . . . . A 19 DG H3' . 34611 1 149 . 1 . 1 19 19 DG H8 H 1 7.915 0.000 . 1 . . . . A 19 DG H8 . 34611 1 150 . 1 . 1 19 19 DG C8 C 13 135.369 0.000 . 1 . . . . A 19 DG C8 . 34611 1 151 . 1 . 1 20 20 DG H1 H 1 11.222 0.001 . 1 . . . . A 20 DG H1 . 34611 1 152 . 1 . 1 20 20 DG H1' H 1 6.22 0.000 . 1 . . . . A 20 DG H1' . 34611 1 153 . 1 . 1 20 20 DG H2' H 1 2.767 0.001 . 1 . . . . A 20 DG H2' . 34611 1 154 . 1 . 1 20 20 DG H2'' H 1 2.583 0.001 . 1 . . . . A 20 DG H2'' . 34611 1 155 . 1 . 1 20 20 DG H3' H 1 4.870 0.002 . 1 . . . . A 20 DG H3' . 34611 1 156 . 1 . 1 20 20 DG H8 H 1 7.660 0.000 . 1 . . . . A 20 DG H8 . 34611 1 157 . 1 . 1 20 20 DG C8 C 13 134.427 0.000 . 1 . . . . A 20 DG C8 . 34611 1 158 . 1 . 1 21 21 DT H1' H 1 5.892 0.000 . 1 . . . . A 21 DT H1' . 34611 1 159 . 1 . 1 21 21 DT H2' H 1 2.047 0.003 . 2 . . . . A 21 DT H2' . 34611 1 160 . 1 . 1 21 21 DT H2'' H 1 2.047 0.003 . 2 . . . . A 21 DT H2'' . 34611 1 161 . 1 . 1 21 21 DT H3' H 1 4.411 0.000 . 1 . . . . A 21 DT H3' . 34611 1 162 . 1 . 1 21 21 DT H6 H 1 7.128 0.000 . 1 . . . . A 21 DT H6 . 34611 1 163 . 1 . 1 21 21 DT H71 H 1 1.471 0.000 . 3 . . . . A 21 DT H71 . 34611 1 164 . 1 . 1 21 21 DT H72 H 1 1.471 0.000 . 3 . . . . A 21 DT H72 . 34611 1 165 . 1 . 1 21 21 DT H73 H 1 1.471 0.000 . 3 . . . . A 21 DT H73 . 34611 1 166 . 1 . 1 21 21 DT C6 C 13 135.757 0.000 . 1 . . . . A 21 DT C6 . 34611 1 stop_ save_