data_34054 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34054 _Entry.Title ; Structure of DNA tetrameric AGCGA-quadruplex adopted by 15-mer d(GCGAGGGAGCGAGGG), VK34, oligonucleotide found in regulatory region of the PLEKHG3 human gene ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-10-13 _Entry.Accession_date 2016-10-13 _Entry.Last_release_date 2017-05-22 _Entry.Original_release_date 2017-05-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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 V. Kocman V. . . . 34054 2 J. Plavec J. . . . 34054 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AGCGA-quadruplex . 34054 'AGCGA-quadruplex family' . 34054 DNA . 34054 'G-G N1-carbonyl symmetric base pair' . 34054 GAGA-quartet . 34054 'PLEKHG3 gene' . 34054 tetramer . 34054 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34054 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 103 34054 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 . . 2017-05-25 . original BMRB . 34054 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5M2L 'BMRB Entry Tracking System' 34054 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34054 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/ncomms15355 _Citation.PubMed_ID 28513602 _Citation.Full_citation . _Citation.Title ; Tetrahelical structural family adopted by AGCGA-rich regulatory DNA regions. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 15355 _Citation.Page_last 15355 _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 V. Kocman V. . . . 34054 1 2 J. Plavec J. . . . 34054 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34054 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*GP*CP*GP*AP*GP*GP*GP*AP*GP*CP*GP*AP*GP*GP*G)-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 'not present' _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' 1 $entity_1 A A yes . . . . . . 34054 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 34054 1 3 'entity_1, 3' 1 $entity_1 C C yes . . . . . . 34054 1 4 'entity_1, 4' 1 $entity_1 D D yes . . . . . . 34054 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34054 _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,B,C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCGAGGGAGCGAGGG ; _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 15 _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 4765.084 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 34054 1 2 . DC . 34054 1 3 . DG . 34054 1 4 . DA . 34054 1 5 . DG . 34054 1 6 . DG . 34054 1 7 . DG . 34054 1 8 . DA . 34054 1 9 . DG . 34054 1 10 . DC . 34054 1 11 . DG . 34054 1 12 . DA . 34054 1 13 . DG . 34054 1 14 . DG . 34054 1 15 . DG . 34054 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 34054 1 . DC 2 2 34054 1 . DG 3 3 34054 1 . DA 4 4 34054 1 . DG 5 5 34054 1 . DG 6 6 34054 1 . DG 7 7 34054 1 . DA 8 8 34054 1 . DG 9 9 34054 1 . DC 10 10 34054 1 . DG 11 11 34054 1 . DA 12 12 34054 1 . DG 13 13 34054 1 . DG 14 14 34054 1 . DG 15 15 34054 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 34054 _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 . . . . . . . . . . . . . 34054 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 34054 _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' . . . . . . . . . . . . . . . . 34054 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34054 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details "1.0 mM DNA (5'-D(*GP*CP*GP*AP*GP*GP*GP*AP*GP*CP*GP*AP*GP*GP*G)-3'), 150 mM sodium 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 "DNA (5'-D(*GP*CP*GP*AP*GP*GP*GP*AP*GP*CP*GP*AP*GP*GP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1.0 . . mM . . . . 34054 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 34054 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34054 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM residue specific 15N and 13C DNA (5'-D(*GP*CP*GP*AP*GP*GP*GP*AP*GP*CP*GP*AP*GP*GP*G)-3'), 150 mM sodium 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 "DNA (5'-D(*GP*CP*GP*AP*GP*GP*GP*AP*GP*CP*GP*AP*GP*GP*G)-3')" 'residue specific 15N and 13C' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34054 2 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 34054 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34054 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM D8 residue specific labeled DNA (5'-D(*GP*CP*GP*AP*GP*GP*GP*AP*GP*CP*GP*AP*GP*GP*G)-3'), 150 mM sodium 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 "DNA (5'-D(*GP*CP*GP*AP*GP*GP*GP*AP*GP*CP*GP*AP*GP*GP*G)-3')" 'D8 residue specific labeled' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34054 3 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 34054 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34054 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM uniformly labeled with D8 DNA (5'-D(*GP*CP*GP*AP*GP*GP*GP*AP*GP*CP*GP*AP*GP*GP*G)-3'), 150 mM sodium 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 "DNA (5'-D(*GP*CP*GP*AP*GP*GP*GP*AP*GP*CP*GP*AP*GP*GP*G)-3')" 'uniformly labeled with D8' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34054 4 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 34054 4 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 34054 _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' 150 . mM 34054 1 pH 6 . pH 34054 1 pressure 1 . atm 34054 1 temperature 273 . K 34054 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34054 _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' . . 34054 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34054 1 'structure calculation' 34054 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34054 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34054 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34054 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34054 _Software.ID 3 _Software.Name spar _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 34054 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 34054 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent-Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34054 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent-Varian _NMR_spectrometer.Model 'Uniform NMR System' _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 34054 _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 NMR_spectrometer_1 Agilent-Varian 'Uniform NMR System' . 600 . . . 34054 1 2 NMR_spectrometer_2 Agilent-Varian 'Uniform NMR System' . 800 . . . 34054 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 34054 _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 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34054 1 2 '1D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34054 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34054 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34054 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34054 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34054 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 34054 _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 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . 34054 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 34054 _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' . . isotropic 34054 1 2 '1D 1H-15N HSQC' . . isotropic 34054 1 3 '2D 1H-15N HSQC' . . isotropic 34054 1 4 '2D 1H-13C HSQC' . . isotropic 34054 1 5 '2D 1H-1H NOESY' . . isotropic 34054 1 6 '2D 1H-1H NOESY' . . isotropic 34054 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DG H1' H 1 6.019 0.008 10 1 . . . A 1 DG H1' . 34054 1 2 . 1 1 1 1 DG H2' H 1 2.776 0.005 4 1 . . . A 1 DG H2' . 34054 1 3 . 1 1 1 1 DG H2'' H 1 2.64 0.005 4 1 . . . A 1 DG H2'' . 34054 1 4 . 1 1 1 1 DG H3' H 1 4.831 0.006 6 1 . . . A 1 DG H3' . 34054 1 5 . 1 1 1 1 DG H8 H 1 7.862 0.004 9 1 . . . A 1 DG H8 . 34054 1 6 . 1 1 2 2 DC H1' H 1 6.082 0.008 8 1 . . . A 2 DC H1' . 34054 1 7 . 1 1 2 2 DC H2' H 1 1.574 0.003 6 1 . . . A 2 DC H2' . 34054 1 8 . 1 1 2 2 DC H2'' H 1 2.167 0.004 6 1 . . . A 2 DC H2'' . 34054 1 9 . 1 1 2 2 DC H3' H 1 4.835 0.01 7 1 . . . A 2 DC H3' . 34054 1 10 . 1 1 2 2 DC H6 H 1 7.13 0.003 16 1 . . . A 2 DC H6 . 34054 1 11 . 1 1 2 2 DC H41 H 1 8.476 0.01 8 1 . . . A 2 DC H41 . 34054 1 12 . 1 1 2 2 DC H42 H 1 6.988 0 3 1 . . . A 2 DC H42 . 34054 1 13 . 1 1 3 3 DG H1 H 1 10.468 0.01 17 1 . . . A 3 DG H1 . 34054 1 14 . 1 1 3 3 DG H1' H 1 6.067 0.005 11 1 . . . A 3 DG H1' . 34054 1 15 . 1 1 3 3 DG H2' H 1 2.736 0.017 6 1 . . . A 3 DG H2' . 34054 1 16 . 1 1 3 3 DG H2'' H 1 2.93 0.01 6 1 . . . A 3 DG H2'' . 34054 1 17 . 1 1 3 3 DG H3' H 1 4.578 0.01 7 1 . . . A 3 DG H3' . 34054 1 18 . 1 1 3 3 DG H8 H 1 8.217 0.006 18 1 . . . A 3 DG H8 . 34054 1 19 . 1 1 3 3 DG H21 H 1 9.38 0.006 5 1 . . . A 3 DG H21 . 34054 1 20 . 1 1 3 3 DG H22 H 1 6.978 0.006 2 1 . . . A 3 DG H22 . 34054 1 21 . 1 1 4 4 DA H1' H 1 5.573 0.009 8 1 . . . A 4 DA H1' . 34054 1 22 . 1 1 4 4 DA H2 H 1 7.858 0.001 5 1 . . . A 4 DA H2 . 34054 1 23 . 1 1 4 4 DA H2' H 1 0.941 0.001 5 1 . . . A 4 DA H2' . 34054 1 24 . 1 1 4 4 DA H2'' H 1 2.219 0.005 5 1 . . . A 4 DA H2'' . 34054 1 25 . 1 1 4 4 DA H3' H 1 4.757 0.004 8 1 . . . A 4 DA H3' . 34054 1 26 . 1 1 4 4 DA H8 H 1 7.383 0.002 16 1 . . . A 4 DA H8 . 34054 1 27 . 1 1 4 4 DA H61 H 1 8.186 0 1 1 . . . A 4 DA H61 . 34054 1 28 . 1 1 4 4 DA H62 H 1 5.539 0.001 3 1 . . . A 4 DA H62 . 34054 1 29 . 1 1 5 5 DG H1 H 1 12.854 0.005 17 1 . . . A 5 DG H1 . 34054 1 30 . 1 1 5 5 DG H1' H 1 5.571 0.009 4 1 . . . A 5 DG H1' . 34054 1 31 . 1 1 5 5 DG H2' H 1 2.418 0.004 3 1 . . . A 5 DG H2' . 34054 1 32 . 1 1 5 5 DG H3' H 1 4.862 0.007 2 1 . . . A 5 DG H3' . 34054 1 33 . 1 1 5 5 DG H8 H 1 7.705 0.006 9 1 . . . A 5 DG H8 . 34054 1 34 . 1 1 6 6 DG H1 H 1 10.772 0.003 21 1 . . . A 6 DG H1 . 34054 1 35 . 1 1 6 6 DG H1' H 1 5.75 0.006 7 1 . . . A 6 DG H1' . 34054 1 36 . 1 1 6 6 DG H2' H 1 2.082 0.003 5 1 . . . A 6 DG H2' . 34054 1 37 . 1 1 6 6 DG H2'' H 1 2.287 0.003 5 1 . . . A 6 DG H2'' . 34054 1 38 . 1 1 6 6 DG H3' H 1 4.891 0.007 7 1 . . . A 6 DG H3' . 34054 1 39 . 1 1 6 6 DG H8 H 1 7.305 0.009 15 1 . . . A 6 DG H8 . 34054 1 40 . 1 1 7 7 DG H1 H 1 10.149 0.006 14 1 . . . A 7 DG H1 . 34054 1 41 . 1 1 7 7 DG H1' H 1 5.943 0.004 13 1 . . . A 7 DG H1' . 34054 1 42 . 1 1 7 7 DG H2' H 1 2.702 0.003 7 1 . . . A 7 DG H2' . 34054 1 43 . 1 1 7 7 DG H2'' H 1 2.857 0.005 7 1 . . . A 7 DG H2'' . 34054 1 44 . 1 1 7 7 DG H3' H 1 4.543 0.015 10 1 . . . A 7 DG H3' . 34054 1 45 . 1 1 7 7 DG H8 H 1 8.14 0.004 16 1 . . . A 7 DG H8 . 34054 1 46 . 1 1 7 7 DG H21 H 1 8.889 0.001 4 1 . . . A 7 DG H21 . 34054 1 47 . 1 1 8 8 DA H1' H 1 5.383 0.009 9 1 . . . A 8 DA H1' . 34054 1 48 . 1 1 8 8 DA H2 H 1 7.785 0.006 14 1 . . . A 8 DA H2 . 34054 1 49 . 1 1 8 8 DA H2' H 1 2.352 0.006 6 1 . . . A 8 DA H2' . 34054 1 50 . 1 1 8 8 DA H2'' H 1 0.591 0.003 6 1 . . . A 8 DA H2'' . 34054 1 51 . 1 1 8 8 DA H3' H 1 4.806 0.007 8 1 . . . A 8 DA H3' . 34054 1 52 . 1 1 8 8 DA H4' H 1 4.535 0 1 1 . . . A 8 DA H4' . 34054 1 53 . 1 1 8 8 DA H5' H 1 4.044 0.005 2 1 . . . A 8 DA H5' . 34054 1 54 . 1 1 8 8 DA H5'' H 1 4.37 0.006 2 1 . . . A 8 DA H5'' . 34054 1 55 . 1 1 8 8 DA H8 H 1 7.436 0.009 20 1 . . . A 8 DA H8 . 34054 1 56 . 1 1 8 8 DA H61 H 1 5.533 0.002 2 1 . . . A 8 DA H61 . 34054 1 57 . 1 1 8 8 DA H62 H 1 5.307 0.002 2 1 . . . A 8 DA H62 . 34054 1 58 . 1 1 9 9 DG H1 H 1 10.44 0.009 19 1 . . . A 9 DG H1 . 34054 1 59 . 1 1 9 9 DG H1' H 1 5.797 0.004 10 1 . . . A 9 DG H1' . 34054 1 60 . 1 1 9 9 DG H2' H 1 2.551 0.002 4 1 . . . A 9 DG H2' . 34054 1 61 . 1 1 9 9 DG H2'' H 1 3.227 0 4 1 . . . A 9 DG H2'' . 34054 1 62 . 1 1 9 9 DG H3' H 1 4.791 0.012 6 1 . . . A 9 DG H3' . 34054 1 63 . 1 1 9 9 DG H8 H 1 6.976 0.004 16 1 . . . A 9 DG H8 . 34054 1 64 . 1 1 10 10 DC H1' H 1 5.957 0.013 7 1 . . . A 10 DC H1' . 34054 1 65 . 1 1 10 10 DC H2' H 1 1.283 0.002 6 1 . . . A 10 DC H2' . 34054 1 66 . 1 1 10 10 DC H2'' H 1 2.083 0.006 6 1 . . . A 10 DC H2'' . 34054 1 67 . 1 1 10 10 DC H3' H 1 4.81 0.002 2 1 . . . A 10 DC H3' . 34054 1 68 . 1 1 10 10 DC H5 H 1 4.957 0.006 4 1 . . . A 10 DC H5 . 34054 1 69 . 1 1 10 10 DC H6 H 1 6.885 0.012 14 1 . . . A 10 DC H6 . 34054 1 70 . 1 1 10 10 DC H41 H 1 8.355 0.006 8 1 . . . A 10 DC H41 . 34054 1 71 . 1 1 10 10 DC H42 H 1 6.924 0.002 5 1 . . . A 10 DC H42 . 34054 1 72 . 1 1 11 11 DG H1 H 1 10.42 0.005 15 1 . . . A 11 DG H1 . 34054 1 73 . 1 1 11 11 DG H1' H 1 6.064 0.008 10 1 . . . A 11 DG H1' . 34054 1 74 . 1 1 11 11 DG H2' H 1 2.936 0.008 7 1 . . . A 11 DG H2' . 34054 1 75 . 1 1 11 11 DG H2'' H 1 2.764 0.013 7 1 . . . A 11 DG H2'' . 34054 1 76 . 1 1 11 11 DG H3' H 1 4.59 0.005 6 1 . . . A 11 DG H3' . 34054 1 77 . 1 1 11 11 DG H8 H 1 8.215 0.007 13 1 . . . A 11 DG H8 . 34054 1 78 . 1 1 11 11 DG H21 H 1 9.371 0.006 5 1 . . . A 11 DG H21 . 34054 1 79 . 1 1 11 11 DG H22 H 1 6.92 0.005 2 1 . . . A 11 DG H22 . 34054 1 80 . 1 1 12 12 DA H1' H 1 5.657 0.014 7 1 . . . A 12 DA H1' . 34054 1 81 . 1 1 12 12 DA H2 H 1 7.907 0.006 7 1 . . . A 12 DA H2 . 34054 1 82 . 1 1 12 12 DA H2' H 1 2.19 0.011 4 1 . . . A 12 DA H2' . 34054 1 83 . 1 1 12 12 DA H2'' H 1 0.939 0.007 5 1 . . . A 12 DA H2'' . 34054 1 84 . 1 1 12 12 DA H3' H 1 4.789 0.013 7 1 . . . A 12 DA H3' . 34054 1 85 . 1 1 12 12 DA H8 H 1 7.367 0.007 19 1 . . . A 12 DA H8 . 34054 1 86 . 1 1 12 12 DA H61 H 1 8.236 0 1 1 . . . A 12 DA H61 . 34054 1 87 . 1 1 12 12 DA H62 H 1 5.585 0.005 3 1 . . . A 12 DA H62 . 34054 1 88 . 1 1 13 13 DG H1 H 1 12.964 0.012 17 1 . . . A 13 DG H1 . 34054 1 89 . 1 1 13 13 DG H1' H 1 5.322 0.006 7 1 . . . A 13 DG H1' . 34054 1 90 . 1 1 13 13 DG H2' H 1 2.286 0.003 2 1 . . . A 13 DG H2' . 34054 1 91 . 1 1 13 13 DG H2'' H 1 2.156 0 2 1 . . . A 13 DG H2'' . 34054 1 92 . 1 1 13 13 DG H3' H 1 4.833 0 1 1 . . . A 13 DG H3' . 34054 1 93 . 1 1 13 13 DG H8 H 1 7.745 0.001 7 1 . . . A 13 DG H8 . 34054 1 94 . 1 1 14 14 DG H1' H 1 5.733 0.015 7 1 . . . A 14 DG H1' . 34054 1 95 . 1 1 14 14 DG H2' H 1 2.694 0.01 4 1 . . . A 14 DG H2' . 34054 1 96 . 1 1 14 14 DG H2'' H 1 2.507 0.006 4 1 . . . A 14 DG H2'' . 34054 1 97 . 1 1 14 14 DG H3' H 1 4.938 0.004 7 1 . . . A 14 DG H3' . 34054 1 98 . 1 1 14 14 DG H8 H 1 7.747 0.001 6 1 . . . A 14 DG H8 . 34054 1 99 . 1 1 15 15 DG H1' H 1 6.003 0.004 7 1 . . . A 15 DG H1' . 34054 1 100 . 1 1 15 15 DG H2' H 1 2.346 0.014 3 1 . . . A 15 DG H2' . 34054 1 101 . 1 1 15 15 DG H2'' H 1 2.501 0.002 3 1 . . . A 15 DG H2'' . 34054 1 102 . 1 1 15 15 DG H3' H 1 4.625 0.008 6 1 . . . A 15 DG H3' . 34054 1 103 . 1 1 15 15 DG H8 H 1 7.853 0.001 6 1 . . . A 15 DG H8 . 34054 1 stop_ save_