data_16953 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16953 _Entry.Title ; The Structure of RNA Internal Loops with Tandem AG Pairs: 5'UAGG/3'GGAU ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-05-25 _Entry.Accession_date 2010-05-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Tandem AG pairs with UG closing pairs: r(GGUAGGCCA)2' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Nicholas Hammond . B. . 16953 2 Scott Kennedy . D. . 16953 3 Douglas Turner . H. . 16953 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16953 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'dual syn GG pair' . 16953 'extrahelical U' . 16953 'imino AG pair' . 16953 'tandem AG pairs' . 16953 thermodynamics . 16953 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16953 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 16953 '1H chemical shifts' 81 16953 '31P chemical shifts' 8 16953 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-07-09 2010-05-25 update BMRB 'complete entry citation' 16953 1 . . 2010-07-02 2010-05-25 original author 'original release' 16953 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16950 GACAAGUGUCA 16953 BMRB 16951 GACGAGCGUCA 16953 BMRB 16952 GACUAGAGUCA 16953 PDB 2KY2 'BMRB Entry Tracking System' 16953 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16953 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20481618 _Citation.Full_citation . _Citation.Title 'RNA internal loops with tandem AG pairs: the structure of the 5'GAGU/3'UGAG loop can be dramatically different from others, including 5'AAGU/3'UGAA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 49 _Citation.Journal_issue 27 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5817 _Citation.Page_last 5827 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Nicholas Hammond . B. . 16953 1 2 Blanton Tolbert . S. . 16953 1 3 Ryszard Kierzek . . . 16953 1 4 Douglas Turner . H. . 16953 1 5 Scott Kennedy . D. . 16953 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16953 _Assembly.ID 1 _Assembly.Name 5'-R(*GP*AP*CP*AP*AP*GP*UP*GP*UP*CP*A)-3' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'RNA (5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3')_1' 1 $RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') A . yes native no no . . . 16953 1 2 'RNA (5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3')_2' 1 $RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') B . yes native no no . . . 16953 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') _Entity.Sf_category entity _Entity.Sf_framecode RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') _Entity.Entry_ID 16953 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GGUAGGCCA _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _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 3530.203 _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 . G . 16953 1 2 . G . 16953 1 3 . U . 16953 1 4 . A . 16953 1 5 . G . 16953 1 6 . G . 16953 1 7 . C . 16953 1 8 . C . 16953 1 9 . A . 16953 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 . G 1 1 16953 1 . G 2 2 16953 1 . U 3 3 16953 1 . A 4 4 16953 1 . G 5 5 16953 1 . G 6 6 16953 1 . C 7 7 16953 1 . C 8 8 16953 1 . A 9 9 16953 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 16953 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16953 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 16953 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . Dharmacon . . 16953 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16953 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3')' 'natural abundance' . . 1 $RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') . . 1 . . mM . . . . 16953 1 2 'sodium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 16953 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16953 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 16953 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16953 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16953 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16953 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3')' 'natural abundance' . . 1 $RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') . . 1 . . mM . . . . 16953 2 2 'sodium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 16953 2 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16953 2 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 16953 2 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16953 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16953 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 16953 1 pH 6.1 . pH 16953 1 pressure 1 . atm 16953 1 temperature 274 . K 16953 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16953 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.12 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16953 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16953 1 'data analysis' 16953 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16953 _Software.ID 2 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16953 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16953 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16953 _Software.ID 3 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16953 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16953 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 16953 _Software.ID 4 _Software.Name AMBER _Software.Version 9 _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 Kollm' . . 16953 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16953 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16953 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16953 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16953 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 16953 1 2 spectrometer_2 Varian INOVA . 500 . . . 16953 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 16953 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16953 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16953 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16953 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16953 1 5 '2D 1H-31P HETCOR' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16953 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16953 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16953 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16953 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16953 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16953 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 16953 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16953 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 16953 1 2 '2D 1H-13C HSQC' . . . 16953 1 3 '2D 1H-1H TOCSY' . . . 16953 1 4 '2D DQF-COSY' . . . 16953 1 5 '2D 1H-31P HETCOR' . . . 16953 1 6 '2D 1H-1H NOESY' . . . 16953 1 7 '2D 1H-13C HSQC' . . . 16953 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 16953 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 G H1 H 1 12.330 0.003 . 1 . . . . 1 G H1 . 16953 1 2 . 1 1 1 1 G H1' H 1 5.922 0.001 . . . . . . 1 G H1' . 16953 1 3 . 1 1 1 1 G H2' H 1 4.938 0.002 . . . . . . 1 G H2' . 16953 1 4 . 1 1 1 1 G H3' H 1 4.551 0.003 . . . . . . 1 G H3' . 16953 1 5 . 1 1 1 1 G H4' H 1 4.448 0.003 . . . . . . 1 G H4' . 16953 1 6 . 1 1 1 1 G H5' H 1 4.123 0.002 . . . . . . 1 G H5' . 16953 1 7 . 1 1 1 1 G H5'' H 1 3.971 0.002 . 2 . . . . 1 G H5'' . 16953 1 8 . 1 1 1 1 G H8 H 1 8.136 0.001 . 1 . . . . 1 G H8 . 16953 1 9 . 1 1 1 1 G H21 H 1 8.146 0.002 . 2 . . . . 1 G H21 . 16953 1 10 . 1 1 1 1 G H22 H 1 6.333 0.001 . 2 . . . . 1 G H22 . 16953 1 11 . 1 1 1 1 G C1' C 13 93.347 0.000 . . . . . . 1 G C1' . 16953 1 12 . 1 1 1 1 G C2' C 13 75.376 0.000 . . . . . . 1 G C2' . 16953 1 13 . 1 1 1 1 G C4' C 13 84.624 0.000 . . . . . . 1 G C4' . 16953 1 14 . 1 1 1 1 G C8 C 13 138.661 0.000 . 1 . . . . 1 G C8 . 16953 1 15 . 1 1 2 2 G H1 H 1 13.420 0.004 . 1 . . . . 2 G H1 . 16953 1 16 . 1 1 2 2 G H1' H 1 5.819 0.003 . . . . . . 2 G H1' . 16953 1 17 . 1 1 2 2 G H2' H 1 4.552 0.001 . . . . . . 2 G H2' . 16953 1 18 . 1 1 2 2 G H3' H 1 4.506 0.001 . . . . . . 2 G H3' . 16953 1 19 . 1 1 2 2 G H4' H 1 4.505 0.002 . . . . . . 2 G H4' . 16953 1 20 . 1 1 2 2 G H5' H 1 4.582 0.002 . . . . . . 2 G H5' . 16953 1 21 . 1 1 2 2 G H5'' H 1 4.132 0.002 . 2 . . . . 2 G H5'' . 16953 1 22 . 1 1 2 2 G H8 H 1 7.391 0.002 . 1 . . . . 2 G H8 . 16953 1 23 . 1 1 2 2 G H21 H 1 8.366 0.004 . 2 . . . . 2 G H21 . 16953 1 24 . 1 1 2 2 G H22 H 1 6.088 0.002 . 2 . . . . 2 G H22 . 16953 1 25 . 1 1 2 2 G C1' C 13 92.962 0.000 . . . . . . 2 G C1' . 16953 1 26 . 1 1 2 2 G C4' C 13 82.236 0.000 . . . . . . 2 G C4' . 16953 1 27 . 1 1 2 2 G C8 C 13 136.125 0.000 . 1 . . . . 2 G C8 . 16953 1 28 . 1 1 2 2 G P P 31 -3.795 0.000 . 1 . . . . 2 G P . 16953 1 29 . 1 1 3 3 U H1' H 1 5.475 0.004 . . . . . . 3 U H1' . 16953 1 30 . 1 1 3 3 U H2' H 1 3.778 0.003 . . . . . . 3 U H2' . 16953 1 31 . 1 1 3 3 U H3 H 1 11.991 0.005 . 1 . . . . 3 U H3 . 16953 1 32 . 1 1 3 3 U H3' H 1 4.690 0.001 . . . . . . 3 U H3' . 16953 1 33 . 1 1 3 3 U H4' H 1 4.353 0.004 . . . . . . 3 U H4' . 16953 1 34 . 1 1 3 3 U H5 H 1 5.522 0.006 . 1 . . . . 3 U H5 . 16953 1 35 . 1 1 3 3 U H5' H 1 4.524 0.016 . . . . . . 3 U H5' . 16953 1 36 . 1 1 3 3 U H5'' H 1 4.085 0.000 . 2 . . . . 3 U H5'' . 16953 1 37 . 1 1 3 3 U H6 H 1 7.632 0.001 . 1 . . . . 3 U H6 . 16953 1 38 . 1 1 3 3 U C1' C 13 93.476 0.000 . . . . . . 3 U C1' . 16953 1 39 . 1 1 3 3 U C5 C 13 104.489 0.000 . 1 . . . . 3 U C5 . 16953 1 40 . 1 1 3 3 U P P 31 -4.234 0.000 . 1 . . . . 3 U P . 16953 1 41 . 1 1 4 4 A H1' H 1 6.035 0.007 . . . . . . 4 A H1' . 16953 1 42 . 1 1 4 4 A H2 H 1 7.538 0.005 . 1 . . . . 4 A H2 . 16953 1 43 . 1 1 4 4 A H2' H 1 4.954 0.004 . . . . . . 4 A H2' . 16953 1 44 . 1 1 4 4 A H3' H 1 4.878 0.003 . . . . . . 4 A H3' . 16953 1 45 . 1 1 4 4 A H4' H 1 4.491 0.001 . . . . . . 4 A H4' . 16953 1 46 . 1 1 4 4 A H5'' H 1 4.193 0.000 . 2 . . . . 4 A H5'' . 16953 1 47 . 1 1 4 4 A H8 H 1 8.557 0.008 . 1 . . . . 4 A H8 . 16953 1 48 . 1 1 4 4 A C2 C 13 153.175 0.000 . 1 . . . . 4 A C2 . 16953 1 49 . 1 1 4 4 A P P 31 -4.326 0.000 . 1 . . . . 4 A P . 16953 1 50 . 1 1 5 5 G H1 H 1 11.991 0.000 . 1 . . . . 5 G H1 . 16953 1 51 . 1 1 5 5 G H1' H 1 5.699 0.002 . . . . . . 5 G H1' . 16953 1 52 . 1 1 5 5 G H2' H 1 4.570 0.001 . . . . . . 5 G H2' . 16953 1 53 . 1 1 5 5 G H3' H 1 4.303 0.004 . . . . . . 5 G H3' . 16953 1 54 . 1 1 5 5 G H8 H 1 7.374 0.003 . 1 . . . . 5 G H8 . 16953 1 55 . 1 1 5 5 G H21 H 1 5.720 0.000 . 2 . . . . 5 G H21 . 16953 1 56 . 1 1 5 5 G H22 H 1 5.720 0.000 . 2 . . . . 5 G H22 . 16953 1 57 . 1 1 5 5 G P P 31 -3.265 0.000 . 1 . . . . 5 G P . 16953 1 58 . 1 1 6 6 G H1 H 1 10.290 0.004 . 1 . . . . 6 G H1 . 16953 1 59 . 1 1 6 6 G H1' H 1 5.747 0.002 . . . . . . 6 G H1' . 16953 1 60 . 1 1 6 6 G H2' H 1 4.559 0.001 . . . . . . 6 G H2' . 16953 1 61 . 1 1 6 6 G H3' H 1 4.360 0.002 . . . . . . 6 G H3' . 16953 1 62 . 1 1 6 6 G H4' H 1 4.437 0.002 . . . . . . 6 G H4' . 16953 1 63 . 1 1 6 6 G H5' H 1 4.459 0.002 . . . . . . 6 G H5' . 16953 1 64 . 1 1 6 6 G H5'' H 1 4.045 0.007 . 2 . . . . 6 G H5'' . 16953 1 65 . 1 1 6 6 G H8 H 1 7.083 0.004 . 1 . . . . 6 G H8 . 16953 1 66 . 1 1 6 6 G H21 H 1 6.216 0.000 . 2 . . . . 6 G H21 . 16953 1 67 . 1 1 6 6 G H22 H 1 6.216 0.000 . 2 . . . . 6 G H22 . 16953 1 68 . 1 1 6 6 G C1' C 13 93.681 0.000 . . . . . . 6 G C1' . 16953 1 69 . 1 1 6 6 G C4' C 13 82.327 0.000 . . . . . . 6 G C4' . 16953 1 70 . 1 1 6 6 G P P 31 -3.716 0.000 . 1 . . . . 6 G P . 16953 1 71 . 1 1 7 7 C H1' H 1 5.366 0.002 . . . . . . 7 C H1' . 16953 1 72 . 1 1 7 7 C H2' H 1 4.192 0.001 . . . . . . 7 C H2' . 16953 1 73 . 1 1 7 7 C H3' H 1 4.443 0.004 . . . . . . 7 C H3' . 16953 1 74 . 1 1 7 7 C H4' H 1 4.354 0.005 . . . . . . 7 C H4' . 16953 1 75 . 1 1 7 7 C H5 H 1 5.384 0.008 . 1 . . . . 7 C H5 . 16953 1 76 . 1 1 7 7 C H5' H 1 4.449 0.000 . . . . . . 7 C H5' . 16953 1 77 . 1 1 7 7 C H5'' H 1 4.038 0.004 . 2 . . . . 7 C H5'' . 16953 1 78 . 1 1 7 7 C H6 H 1 7.699 0.003 . 1 . . . . 7 C H6 . 16953 1 79 . 1 1 7 7 C H41 H 1 6.870 0.003 . 2 . . . . 7 C H41 . 16953 1 80 . 1 1 7 7 C H42 H 1 8.286 0.003 . 2 . . . . 7 C H42 . 16953 1 81 . 1 1 7 7 C C1' C 13 93.784 0.000 . . . . . . 7 C C1' . 16953 1 82 . 1 1 7 7 C C5 C 13 96.967 0.000 . 1 . . . . 7 C C5 . 16953 1 83 . 1 1 7 7 C P P 31 -4.629 0.000 . 1 . . . . 7 C P . 16953 1 84 . 1 1 8 8 C H1' H 1 5.437 0.002 . . . . . . 8 C H1' . 16953 1 85 . 1 1 8 8 C H2' H 1 4.413 0.000 . . . . . . 8 C H2' . 16953 1 86 . 1 1 8 8 C H3' H 1 4.453 0.003 . . . . . . 8 C H3' . 16953 1 87 . 1 1 8 8 C H4' H 1 4.335 0.003 . . . . . . 8 C H4' . 16953 1 88 . 1 1 8 8 C H5 H 1 5.432 0.006 . 1 . . . . 8 C H5 . 16953 1 89 . 1 1 8 8 C H5' H 1 4.443 0.000 . . . . . . 8 C H5' . 16953 1 90 . 1 1 8 8 C H5'' H 1 4.032 0.001 . 2 . . . . 8 C H5'' . 16953 1 91 . 1 1 8 8 C H6 H 1 7.622 0.002 . 1 . . . . 8 C H6 . 16953 1 92 . 1 1 8 8 C H41 H 1 7.034 0.001 . 2 . . . . 8 C H41 . 16953 1 93 . 1 1 8 8 C H42 H 1 8.146 0.003 . 2 . . . . 8 C H42 . 16953 1 94 . 1 1 8 8 C C1' C 13 93.886 0.000 . . . . . . 8 C C1' . 16953 1 95 . 1 1 8 8 C C5 C 13 97.737 0.000 . 1 . . . . 8 C C5 . 16953 1 96 . 1 1 8 8 C P P 31 -3.966 0.000 . 1 . . . . 8 C P . 16953 1 97 . 1 1 9 9 A H1' H 1 5.978 0.003 . . . . . . 9 A H1' . 16953 1 98 . 1 1 9 9 A H2 H 1 7.278 0.001 . 1 . . . . 9 A H2 . 16953 1 99 . 1 1 9 9 A H2' H 1 4.018 0.001 . . . . . . 9 A H2' . 16953 1 100 . 1 1 9 9 A H3' H 1 4.294 0.002 . . . . . . 9 A H3' . 16953 1 101 . 1 1 9 9 A H4' H 1 4.215 0.004 . . . . . . 9 A H4' . 16953 1 102 . 1 1 9 9 A H5' H 1 4.447 0.002 . . . . . . 9 A H5' . 16953 1 103 . 1 1 9 9 A H5'' H 1 4.034 0.000 . 2 . . . . 9 A H5'' . 16953 1 104 . 1 1 9 9 A H8 H 1 7.982 0.003 . 1 . . . . 9 A H8 . 16953 1 105 . 1 1 9 9 A C1' C 13 91.755 0.000 . . . . . . 9 A C1' . 16953 1 106 . 1 1 9 9 A C2 C 13 154.126 0.000 . 1 . . . . 9 A C2 . 16953 1 107 . 1 1 9 9 A C8 C 13 139.894 0.000 . 1 . . . . 9 A C8 . 16953 1 108 . 1 1 9 9 A P P 31 -3.696 0.000 . 1 . . . . 9 A P . 16953 1 stop_ save_