data_36640 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36640 _Entry.Title ; Solution NMR structure of the PTK7-binding DNA aptamer sgc8c ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-01-22 _Entry.Accession_date 2024-01-24 _Entry.Last_release_date 2024-01-24 _Entry.Original_release_date 2024-01-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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 A. He A. . . . 36640 2 L. Wan L. . . . 36640 3 P. Guo P. . . . 36640 4 D. Han D. . . . 36640 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 36640 'DNA aptamer' . 36640 'protein tyrosine kinase 7' . 36640 'three-way junction' . 36640 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36640 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 106 36640 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-12-12 . original BMRB . 36640 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8Y0F 'BMRB Entry Tracking System' 36640 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36640 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38985770 _Citation.DOI 10.1073/pnas.2404060121 _Citation.Full_citation . _Citation.Title ; Structure-based investigation of a DNA aptamer targeting PTK7 reveals an intricate 3D fold guiding functional optimization. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 121 _Citation.Journal_issue 29 _Citation.Journal_ASTM PNASA6 _Citation.Journal_ISSN 0027-8424 _Citation.Journal_CSD 0040 _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 e2404060121 _Citation.Page_last e2404060121 _Citation.Year 2024 _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 Axin He A. . . . 36640 1 2 Liqi Wan L. . . . 36640 1 3 Yuchao Zhang Y. . . . 36640 1 4 Zhenzhen Yan Z. . . . 36640 1 5 Pei Guo P. . . . 36640 1 6 Da Han D. . . . 36640 1 7 Weihong Tan W. . . . 36640 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36640 _Assembly.ID 1 _Assembly.Name 'Solution NMR structure of the PTK7-binding DNA aptamer sgc8c' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'not present' _Assembly.Molecular_mass 12651.133 _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 . . . . . . 36640 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 DA 1 . A 1 DA . start . . 36640 1 . 1 1 10 DC 10 . A 10 DC . middle . . 36640 1 . 1 1 11 DT 11 . A 11 DT . middle . . 36640 1 . 1 1 12 DG 12 . A 12 DG . middle . . 36640 1 . 1 1 13 DC 13 . A 13 DC . middle . . 36640 1 . 1 1 14 DG 14 . A 14 DG . middle . . 36640 1 . 1 1 15 DC 15 . A 15 DC . middle . . 36640 1 . 1 1 16 DC 16 . A 16 DC . middle . . 36640 1 . 1 1 17 DG 17 . A 17 DG . middle . . 36640 1 . 1 1 18 DC 18 . A 18 DC . middle . . 36640 1 . 1 1 19 DC 19 . A 19 DC . middle . . 36640 1 . 1 1 2 DT 2 . A 2 DT . middle . . 36640 1 . 1 1 20 DG 20 . A 20 DG . middle . . 36640 1 . 1 1 21 DG 21 . A 21 DG . middle . . 36640 1 . 1 1 22 DG 22 . A 22 DG . middle . . 36640 1 . 1 1 23 DA 23 . A 23 DA . middle . . 36640 1 . 1 1 24 DA 24 . A 24 DA . middle . . 36640 1 . 1 1 25 DA 25 . A 25 DA . middle . . 36640 1 . 1 1 26 DA 26 . A 26 DA . middle . . 36640 1 . 1 1 27 DT 27 . A 27 DT . middle . . 36640 1 . 1 1 28 DA 28 . A 28 DA . middle . . 36640 1 . 1 1 29 DC 29 . A 29 DC . middle . . 36640 1 . 1 1 3 DC 3 . A 3 DC . middle . . 36640 1 . 1 1 30 DT 30 . A 30 DT . middle . . 36640 1 . 1 1 31 DG 31 . A 31 DG . middle . . 36640 1 . 1 1 32 DT 32 . A 32 DT . middle . . 36640 1 . 1 1 33 DA 33 . A 33 DA . middle . . 36640 1 . 1 1 34 DC 34 . A 34 DC . middle . . 36640 1 . 1 1 35 DG 35 . A 35 DG . middle . . 36640 1 . 1 1 36 DG 36 . A 36 DG . middle . . 36640 1 . 1 1 37 DT 37 . A 37 DT . middle . . 36640 1 . 1 1 38 DT 38 . A 38 DT . middle . . 36640 1 . 1 1 39 DA 39 . A 39 DA . middle . . 36640 1 . 1 1 4 DT 4 . A 4 DT . middle . . 36640 1 . 1 1 40 DG 40 . A 40 DG . middle . . 36640 1 . 1 1 41 DA 41 . A 41 DA . end . . 36640 1 . 1 1 5 DA 5 . A 5 DA . middle . . 36640 1 . 1 1 6 DA 6 . A 6 DA . middle . . 36640 1 . 1 1 7 DC 7 . A 7 DC . middle . . 36640 1 . 1 1 8 DT 8 . A 8 DT . middle . . 36640 1 . 1 1 9 DG 9 . A 9 DG . middle . . 36640 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36640 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA _Entity.Type polymer _Entity.Polymer_common_type DNA _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 ; ATCTAACTGCTGCGCCGCCG GGAAAATACTGTACGGTTAG A ; _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 41 _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 12651.133 _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 1 DA . 36640 1 2 2 DT . 36640 1 3 3 DC . 36640 1 4 4 DT . 36640 1 5 5 DA . 36640 1 6 6 DA . 36640 1 7 7 DC . 36640 1 8 8 DT . 36640 1 9 9 DG . 36640 1 10 10 DC . 36640 1 11 11 DT . 36640 1 12 12 DG . 36640 1 13 13 DC . 36640 1 14 14 DG . 36640 1 15 15 DC . 36640 1 16 16 DC . 36640 1 17 17 DG . 36640 1 18 18 DC . 36640 1 19 19 DC . 36640 1 20 20 DG . 36640 1 21 21 DG . 36640 1 22 22 DG . 36640 1 23 23 DA . 36640 1 24 24 DA . 36640 1 25 25 DA . 36640 1 26 26 DA . 36640 1 27 27 DT . 36640 1 28 28 DA . 36640 1 29 29 DC . 36640 1 30 30 DT . 36640 1 31 31 DG . 36640 1 32 32 DT . 36640 1 33 33 DA . 36640 1 34 34 DC . 36640 1 35 35 DG . 36640 1 36 36 DG . 36640 1 37 37 DT . 36640 1 38 38 DT . 36640 1 39 39 DA . 36640 1 40 40 DG . 36640 1 41 41 DA . 36640 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 36640 1 . DT 2 2 36640 1 . DC 3 3 36640 1 . DT 4 4 36640 1 . DA 5 5 36640 1 . DA 6 6 36640 1 . DC 7 7 36640 1 . DT 8 8 36640 1 . DG 9 9 36640 1 . DC 10 10 36640 1 . DT 11 11 36640 1 . DG 12 12 36640 1 . DC 13 13 36640 1 . DG 14 14 36640 1 . DC 15 15 36640 1 . DC 16 16 36640 1 . DG 17 17 36640 1 . DC 18 18 36640 1 . DC 19 19 36640 1 . DG 20 20 36640 1 . DG 21 21 36640 1 . DG 22 22 36640 1 . DA 23 23 36640 1 . DA 24 24 36640 1 . DA 25 25 36640 1 . DA 26 26 36640 1 . DT 27 27 36640 1 . DA 28 28 36640 1 . DC 29 29 36640 1 . DT 30 30 36640 1 . DG 31 31 36640 1 . DT 32 32 36640 1 . DA 33 33 36640 1 . DC 34 34 36640 1 . DG 35 35 36640 1 . DG 36 36 36640 1 . DT 37 37 36640 1 . DT 38 38 36640 1 . DA 39 39 36640 1 . DG 40 40 36640 1 . DA 41 41 36640 1 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 36640 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 36640 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 36640 _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' unidentified . . . . . . . . . . . . . . . 36640 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36640 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM DNA, 0.02 mM DSS, 10 mM sodium phosphate, 5 mM Magnesium chloride, 99.96%D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system 99.96%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 'natural abundance' 1 $assembly 1 $entity_1 . DNA 0.5 . . mM . . . . 36640 1 2 'Magnesium chloride' 'natural abundance' . . . . . salt 5 . . mM . . . . 36640 1 3 'sodium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 36640 1 4 DSS 'natural abundance' . . . . . 'internal reference' 0.02 . . mM . . . . 36640 1 5 D2O [U-2H] . . . . . solvent 99.96 . . % . . . . 36640 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 36640 _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' 15 . mM 36640 1 pH 7 . pH 36640 1 pressure 1 . bar 36640 1 temperature 277 . K 36640 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36640 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36640 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36640 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36640 _Software.ID 2 _Software.Type . _Software.Name GROMACS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Abraham, Alekseenko, Bauer, Bergh, Blau, Briand, Doijade,... and Zhmurov' . . 36640 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36640 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36640 _Software.ID 3 _Software.Type . _Software.Name Amber _Software.Version . _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' . . 36640 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36640 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 36640 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36640 _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 AVANCE . 600 . . . 36640 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36640 _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' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36640 1 2 '2D 1H-1H COSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36640 1 3 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36640 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 36640 _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36640 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 36640 _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' 1 $sample_1 isotropic 36640 1 2 '2D 1H-1H COSY' 1 $sample_1 isotropic 36640 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36640 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 DA H1' H 1 6.16 0.01 . 1 . . . . A 1 DA H1' . 36640 1 2 . 1 . 1 1 1 DA H2' H 1 2.58 0.01 . 2 . . . . A 1 DA H2' . 36640 1 3 . 1 . 1 1 1 DA H2'' H 1 2.72 0.01 . 2 . . . . A 1 DA H2'' . 36640 1 4 . 1 . 1 1 1 DA H8 H 1 8.07 0.01 . 1 . . . . A 1 DA H8 . 36640 1 5 . 1 . 1 2 2 DT H1' H 1 5.96 0.01 . 1 . . . . A 2 DT H1' . 36640 1 6 . 1 . 1 2 2 DT H2' H 1 2.34 0.01 . 2 . . . . A 2 DT H2' . 36640 1 7 . 1 . 1 2 2 DT H2'' H 1 2.50 0.01 . 2 . . . . A 2 DT H2'' . 36640 1 8 . 1 . 1 2 2 DT H3 H 1 13.78 0.01 . 1 . . . . A 2 DT H3 . 36640 1 9 . 1 . 1 2 2 DT H6 H 1 7.52 0.01 . 1 . . . . A 2 DT H6 . 36640 1 10 . 1 . 1 2 2 DT H71 H 1 1.68 0.01 . 1 . . . . A 2 DT H71 . 36640 1 11 . 1 . 1 2 2 DT H72 H 1 1.68 0.01 . 1 . . . . A 2 DT H72 . 36640 1 12 . 1 . 1 2 2 DT H73 H 1 1.68 0.01 . 1 . . . . A 2 DT H73 . 36640 1 13 . 1 . 1 3 3 DC H1' H 1 5.96 0.01 . 1 . . . . A 3 DC H1' . 36640 1 14 . 1 . 1 3 3 DC H2' H 1 2.13 0.01 . 2 . . . . A 3 DC H2' . 36640 1 15 . 1 . 1 3 3 DC H2'' H 1 2.48 0.01 . 2 . . . . A 3 DC H2'' . 36640 1 16 . 1 . 1 3 3 DC H5 H 1 5.70 0.01 . 1 . . . . A 3 DC H5 . 36640 1 17 . 1 . 1 3 3 DC H6 H 1 7.67 0.01 . 1 . . . . A 3 DC H6 . 36640 1 18 . 1 . 1 3 3 DC H41 H 1 8.44 0.01 . 1 . . . . A 3 DC H41 . 36640 1 19 . 1 . 1 3 3 DC H42 H 1 7.15 0.01 . 1 . . . . A 3 DC H42 . 36640 1 20 . 1 . 1 4 4 DT H1' H 1 5.34 0.01 . 1 . . . . A 4 DT H1' . 36640 1 21 . 1 . 1 4 4 DT H2' H 1 2.13 0.01 . 2 . . . . A 4 DT H2' . 36640 1 22 . 1 . 1 4 4 DT H2'' H 1 2.34 0.01 . 2 . . . . A 4 DT H2'' . 36640 1 23 . 1 . 1 4 4 DT H3 H 1 13.85 0.01 . 1 . . . . A 4 DT H3 . 36640 1 24 . 1 . 1 4 4 DT H6 H 1 7.48 0.01 . 1 . . . . A 4 DT H6 . 36640 1 25 . 1 . 1 4 4 DT H71 H 1 1.69 0.01 . 1 . . . . A 4 DT H71 . 36640 1 26 . 1 . 1 4 4 DT H72 H 1 1.69 0.01 . 1 . . . . A 4 DT H72 . 36640 1 27 . 1 . 1 4 4 DT H73 H 1 1.69 0.01 . 1 . . . . A 4 DT H73 . 36640 1 28 . 1 . 1 5 5 DA H1' H 1 5.19 0.01 . 1 . . . . A 5 DA H1' . 36640 1 29 . 1 . 1 5 5 DA H2 H 1 7.20 0.01 . 1 . . . . A 5 DA H2 . 36640 1 30 . 1 . 1 5 5 DA H8 H 1 8.30 0.01 . 1 . . . . A 5 DA H8 . 36640 1 31 . 1 . 1 6 6 DA H2 H 1 7.58 0.01 . 1 . . . . A 6 DA H2 . 36640 1 32 . 1 . 1 7 7 DC H1' H 1 5.34 0.01 . 1 . . . . A 7 DC H1' . 36640 1 33 . 1 . 1 7 7 DC H5 H 1 5.44 0.01 . 1 . . . . A 7 DC H5 . 36640 1 34 . 1 . 1 7 7 DC H6 H 1 7.41 0.01 . 1 . . . . A 7 DC H6 . 36640 1 35 . 1 . 1 8 8 DT H71 H 1 1.90 0.01 . 1 . . . . A 8 DT H71 . 36640 1 36 . 1 . 1 8 8 DT H72 H 1 1.90 0.01 . 1 . . . . A 8 DT H72 . 36640 1 37 . 1 . 1 8 8 DT H73 H 1 1.90 0.01 . 1 . . . . A 8 DT H73 . 36640 1 38 . 1 . 1 9 9 DG H1 H 1 13.29 0.01 . 1 . . . . A 9 DG H1 . 36640 1 39 . 1 . 1 11 11 DT H6 H 1 7.61 0.01 . 1 . . . . A 11 DT H6 . 36640 1 40 . 1 . 1 11 11 DT H71 H 1 1.92 0.01 . 1 . . . . A 11 DT H71 . 36640 1 41 . 1 . 1 11 11 DT H72 H 1 1.92 0.01 . 1 . . . . A 11 DT H72 . 36640 1 42 . 1 . 1 11 11 DT H73 H 1 1.92 0.01 . 1 . . . . A 11 DT H73 . 36640 1 43 . 1 . 1 21 21 DG H1 H 1 13.47 0.01 . 1 . . . . A 21 DG H1 . 36640 1 44 . 1 . 1 22 22 DG H1 H 1 12.84 0.01 . 1 . . . . A 22 DG H1 . 36640 1 45 . 1 . 1 26 26 DA H1' H 1 5.79 0.01 . 1 . . . . A 26 DA H1' . 36640 1 46 . 1 . 1 26 26 DA H2' H 1 2.44 0.01 . 2 . . . . A 26 DA H2' . 36640 1 47 . 1 . 1 26 26 DA H2'' H 1 2.59 0.01 . 2 . . . . A 26 DA H2'' . 36640 1 48 . 1 . 1 26 26 DA H8 H 1 8.17 0.01 . 1 . . . . A 26 DA H8 . 36640 1 49 . 1 . 1 27 27 DT H1' H 1 5.94 0.01 . 1 . . . . A 27 DT H1' . 36640 1 50 . 1 . 1 27 27 DT H2' H 1 1.87 0.01 . 2 . . . . A 27 DT H2' . 36640 1 51 . 1 . 1 27 27 DT H2'' H 1 2.06 0.01 . 2 . . . . A 27 DT H2'' . 36640 1 52 . 1 . 1 27 27 DT H6 H 1 7.08 0.01 . 1 . . . . A 27 DT H6 . 36640 1 53 . 1 . 1 27 27 DT H71 H 1 1.27 0.01 . 1 . . . . A 27 DT H71 . 36640 1 54 . 1 . 1 27 27 DT H72 H 1 1.27 0.01 . 1 . . . . A 27 DT H72 . 36640 1 55 . 1 . 1 27 27 DT H73 H 1 1.27 0.01 . 1 . . . . A 27 DT H73 . 36640 1 56 . 1 . 1 28 28 DA H1' H 1 6.22 0.01 . 1 . . . . A 28 DA H1' . 36640 1 57 . 1 . 1 28 28 DA H2' H 1 2.79 0.01 . 2 . . . . A 28 DA H2' . 36640 1 58 . 1 . 1 28 28 DA H2'' H 1 2.89 0.01 . 2 . . . . A 28 DA H2'' . 36640 1 59 . 1 . 1 28 28 DA H8 H 1 8.26 0.01 . 1 . . . . A 28 DA H8 . 36640 1 60 . 1 . 1 29 29 DC H1' H 1 6.00 0.01 . 1 . . . . A 29 DC H1' . 36640 1 61 . 1 . 1 29 29 DC H2' H 1 2.13 0.01 . 2 . . . . A 29 DC H2' . 36640 1 62 . 1 . 1 29 29 DC H2'' H 1 2.50 0.01 . 2 . . . . A 29 DC H2'' . 36640 1 63 . 1 . 1 29 29 DC H5 H 1 5.47 0.01 . 1 . . . . A 29 DC H5 . 36640 1 64 . 1 . 1 29 29 DC H6 H 1 7.50 0.01 . 1 . . . . A 29 DC H6 . 36640 1 65 . 1 . 1 30 30 DT H1' H 1 6.04 0.01 . 1 . . . . A 30 DT H1' . 36640 1 66 . 1 . 1 30 30 DT H6 H 1 7.16 0.01 . 1 . . . . A 30 DT H6 . 36640 1 67 . 1 . 1 30 30 DT H71 H 1 1.60 0.01 . 1 . . . . A 30 DT H71 . 36640 1 68 . 1 . 1 30 30 DT H72 H 1 1.60 0.01 . 1 . . . . A 30 DT H72 . 36640 1 69 . 1 . 1 30 30 DT H73 H 1 1.60 0.01 . 1 . . . . A 30 DT H73 . 36640 1 70 . 1 . 1 31 31 DG H1' H 1 5.56 0.01 . 1 . . . . A 31 DG H1' . 36640 1 71 . 1 . 1 31 31 DG H2' H 1 2.36 0.01 . 2 . . . . A 31 DG H2' . 36640 1 72 . 1 . 1 31 31 DG H2'' H 1 2.68 0.01 . 2 . . . . A 31 DG H2'' . 36640 1 73 . 1 . 1 31 31 DG H8 H 1 8.08 0.01 . 1 . . . . A 31 DG H8 . 36640 1 74 . 1 . 1 32 32 DT H1' H 1 5.56 0.01 . 1 . . . . A 32 DT H1' . 36640 1 75 . 1 . 1 32 32 DT H6 H 1 6.69 0.01 . 1 . . . . A 32 DT H6 . 36640 1 76 . 1 . 1 32 32 DT H71 H 1 1.04 0.01 . 1 . . . . A 32 DT H71 . 36640 1 77 . 1 . 1 32 32 DT H72 H 1 1.04 0.01 . 1 . . . . A 32 DT H72 . 36640 1 78 . 1 . 1 32 32 DT H73 H 1 1.04 0.01 . 1 . . . . A 32 DT H73 . 36640 1 79 . 1 . 1 35 35 DG H1 H 1 12.98 0.01 . 1 . . . . A 35 DG H1 . 36640 1 80 . 1 . 1 36 36 DG H1 H 1 13.18 0.01 . 1 . . . . A 36 DG H1 . 36640 1 81 . 1 . 1 36 36 DG H1' H 1 5.99 0.01 . 1 . . . . A 36 DG H1' . 36640 1 82 . 1 . 1 36 36 DG H8 H 1 7.61 0.01 . 1 . . . . A 36 DG H8 . 36640 1 83 . 1 . 1 37 37 DT H1' H 1 6.02 0.01 . 1 . . . . A 37 DT H1' . 36640 1 84 . 1 . 1 37 37 DT H3 H 1 13.57 0.01 . 1 . . . . A 37 DT H3 . 36640 1 85 . 1 . 1 37 37 DT H6 H 1 7.23 0.01 . 1 . . . . A 37 DT H6 . 36640 1 86 . 1 . 1 37 37 DT H71 H 1 1.12 0.01 . 1 . . . . A 37 DT H71 . 36640 1 87 . 1 . 1 37 37 DT H72 H 1 1.12 0.01 . 1 . . . . A 37 DT H72 . 36640 1 88 . 1 . 1 37 37 DT H73 H 1 1.12 0.01 . 1 . . . . A 37 DT H73 . 36640 1 89 . 1 . 1 38 38 DT H1' H 1 5.59 0.01 . 1 . . . . A 38 DT H1' . 36640 1 90 . 1 . 1 38 38 DT H3 H 1 13.98 0.01 . 1 . . . . A 38 DT H3 . 36640 1 91 . 1 . 1 38 38 DT H6 H 1 7.40 0.01 . 1 . . . . A 38 DT H6 . 36640 1 92 . 1 . 1 38 38 DT H71 H 1 1.65 0.01 . 1 . . . . A 38 DT H71 . 36640 1 93 . 1 . 1 38 38 DT H72 H 1 1.65 0.01 . 1 . . . . A 38 DT H72 . 36640 1 94 . 1 . 1 38 38 DT H73 H 1 1.65 0.01 . 1 . . . . A 38 DT H73 . 36640 1 95 . 1 . 1 39 39 DA H1' H 1 5.91 0.01 . 1 . . . . A 39 DA H1' . 36640 1 96 . 1 . 1 39 39 DA H2 H 1 7.40 0.01 . 1 . . . . A 39 DA H2 . 36640 1 97 . 1 . 1 39 39 DA H8 H 1 8.26 0.01 . 1 . . . . A 39 DA H8 . 36640 1 98 . 1 . 1 40 40 DG H1 H 1 12.67 0.01 . 1 . . . . A 40 DG H1 . 36640 1 99 . 1 . 1 40 40 DG H1' H 1 5.43 0.01 . 1 . . . . A 40 DG H1' . 36640 1 100 . 1 . 1 40 40 DG H2' H 1 2.47 0.01 . 2 . . . . A 40 DG H2' . 36640 1 101 . 1 . 1 40 40 DG H2'' H 1 2.61 0.01 . 2 . . . . A 40 DG H2'' . 36640 1 102 . 1 . 1 40 40 DG H8 H 1 7.70 0.01 . 1 . . . . A 40 DG H8 . 36640 1 103 . 1 . 1 41 41 DA H1' H 1 6.37 0.01 . 1 . . . . A 41 DA H1' . 36640 1 104 . 1 . 1 41 41 DA H2' H 1 2.46 0.01 . 2 . . . . A 41 DA H2' . 36640 1 105 . 1 . 1 41 41 DA H2'' H 1 2.68 0.01 . 2 . . . . A 41 DA H2'' . 36640 1 106 . 1 . 1 41 41 DA H8 H 1 8.20 0.01 . 1 . . . . A 41 DA H8 . 36640 1 stop_ save_