data_15319 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15319 _Entry.Title ; NMR SOLUTION STRUCTURE OF THE ANTICODON OF E.coli TRNA-VAL3 WITH NO MODIFICATIONS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-06-20 _Entry.Accession_date 2007-06-20 _Entry.Last_release_date 2008-06-12 _Entry.Original_release_date 2008-06-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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.Entry_ID 1 Franck Vendeix . 'A. P.' . 15319 2 Agnieszka Dziergowska . . . 15319 3 Estella Gustilo . M. . 15319 4 William Graham . D. . 15319 5 Brian Sproat . . . 15319 6 Andrzej Malkiewicz . . . 15319 7 Paul Agris . F. . 15319 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' . 15319 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'E.coli, Valine, TRNA, ANTICODON STEM LOOP, TRNA DOMAIN, RNA HAIRPIN' . 15319 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15319 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 117 15319 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 . . 2008-06-12 2007-06-20 original author . 15319 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JR4 'BMRB Entry Tracking System' 15319 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15319 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18473483 _Citation.Full_citation . _Citation.Title 'Anticodon domain modifications contribute order to tRNA for ribosome-mediated codon binding' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 23 _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 6117 _Citation.Page_last 6129 _Citation.Year 2008 _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 Franck Vendeix . 'A. P.' . 15319 1 2 Agnieszka Dziergowska . . . 15319 1 3 Estella Gustilo . M. . 15319 1 4 William Graham . D. . 15319 1 5 Brian Sproat . . . 15319 1 6 Andrzej Malkiewicz . . . 15319 1 7 Paul Agris . F. . 15319 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15319 _Assembly.ID 1 _Assembly.Name 'Unmodified ASLval3' _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 . _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 ASLval 1 $RNA_ASLval A . yes native no no . . . 15319 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_ASLval _Entity.Sf_category entity _Entity.Sf_framecode RNA_ASLval _Entity.Entry_ID 15319 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_ASLval _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CCUCCCUUACAAGGAGG _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 17 _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 5402.314 _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 27 C . 15319 1 2 28 C . 15319 1 3 29 U . 15319 1 4 30 C . 15319 1 5 31 C . 15319 1 6 32 C . 15319 1 7 33 U . 15319 1 8 34 U . 15319 1 9 35 A . 15319 1 10 36 C . 15319 1 11 37 A . 15319 1 12 38 A . 15319 1 13 39 G . 15319 1 14 40 G . 15319 1 15 41 A . 15319 1 16 42 G . 15319 1 17 43 G . 15319 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 . C 1 1 15319 1 . C 2 2 15319 1 . U 3 3 15319 1 . C 4 4 15319 1 . C 5 5 15319 1 . C 6 6 15319 1 . U 7 7 15319 1 . U 8 8 15319 1 . A 9 9 15319 1 . C 10 10 15319 1 . A 11 11 15319 1 . A 12 12 15319 1 . G 13 13 15319 1 . G 14 14 15319 1 . A 15 15 15319 1 . G 16 16 15319 1 . G 17 17 15319 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 15319 _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_ASLval . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15319 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 15319 _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_ASLval . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15319 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Unmodified_ASLval3_H2O _Sample.Sf_category sample _Sample.Sf_framecode Unmodified_ASLval3_H2O _Sample.Entry_ID 15319 _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 17mer' 'natural abundance' . . 1 $RNA_ASLval . . . 1.5 2 mM . . . . 15319 1 2 H2O . . . . . . . 90 . . % . . . . 15319 1 3 D2O . . . . . . . 10 . . % . . . . 15319 1 stop_ save_ save_Unmodified_ASLval3_D2O _Sample.Sf_category sample _Sample.Sf_framecode Unmodified_ASLval3_D2O _Sample.Entry_ID 15319 _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 17mer' 'natural abundance' . . 1 $RNA_ASLval . . . 1.5 2 mM . . . . 15319 2 2 D2O . . . . . . . 100 . . % . . . . 15319 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 15319 _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 pH 6.2 . pH 15319 1 pressure 1 . atm 15319 1 temperature 295 . K 15319 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15319 _Sample_condition_list.ID 2 _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 pH 6.2 . pH 15319 2 pressure 1 . atm 15319 2 temperature 275 . K 15319 2 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15319 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15319 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15319 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15319 _Software.ID 2 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15319 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15319 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15319 _Software.ID 3 _Software.Name NMRDraw _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15319 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15319 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15319 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15319 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15319 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15319 _Software.ID 5 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15319 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15319 5 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 15319 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15319 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15319 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 15319 1 2 spectrometer_2 Varian INOVA . 600 . . . 15319 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 15319 _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 COSY' no . . . . . . . . . . 2 $Unmodified_ASLval3_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15319 1 2 '2D DQF-COSY' no . . . . . . . . . . 2 $Unmodified_ASLval3_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15319 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $Unmodified_ASLval3_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15319 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $Unmodified_ASLval3_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15319 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $Unmodified_ASLval3_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15319 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $Unmodified_ASLval3_H2O isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 15319 1 7 '2D 1H-31P HETCOR' no . . . . . . . . . . 2 $Unmodified_ASLval3_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15319 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 15319 _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 H 1 water protons . . . . ppm 4.776 na direct 1 . . . . . . . . . 15319 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 15319 _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 COSY' . . . 15319 1 2 '2D DQF-COSY' . . . 15319 1 4 '2D 1H-13C HSQC' . . . 15319 1 5 '2D 1H-1H NOESY' . . . 15319 1 6 '2D 1H-1H NOESY' . . . 15319 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 C H1' H 1 5.576 . . 1 . . . . 27 C H1' . 15319 1 2 . 1 1 1 1 C H2' H 1 4.469 . . 1 . . . . 27 C H2' . 15319 1 3 . 1 1 1 1 C H3' H 1 4.505 . . 1 . . . . 27 C H3' . 15319 1 4 . 1 1 1 1 C H4' H 1 4.353 . . 1 . . . . 27 C H4' . 15319 1 5 . 1 1 1 1 C H5 H 1 6.033 . . 1 . . . . 27 C H5 . 15319 1 6 . 1 1 1 1 C H5' H 1 4.090 . . 2 . . . . 27 C H5' . 15319 1 7 . 1 1 1 1 C H5'' H 1 3.938 . . 2 . . . . 27 C H5'' . 15319 1 8 . 1 1 1 1 C H6 H 1 8.177 . . 1 . . . . 27 C H6 . 15319 1 9 . 1 1 2 2 C H1' H 1 5.626 . . 1 . . . . 28 C H1' . 15319 1 10 . 1 1 2 2 C H2' H 1 4.438 . . 1 . . . . 28 C H2' . 15319 1 11 . 1 1 2 2 C H3' H 1 4.635 . . 1 . . . . 28 C H3' . 15319 1 12 . 1 1 2 2 C H4' H 1 4.453 . . 1 . . . . 28 C H4' . 15319 1 13 . 1 1 2 2 C H5 H 1 5.575 . . 1 . . . . 28 C H5 . 15319 1 14 . 1 1 2 2 C H6 H 1 7.375 . . 1 . . . . 28 C H6 . 15319 1 15 . 1 1 2 2 C H41 H 1 7.126 . . 1 . . . . 28 C H41 . 15319 1 16 . 1 1 2 2 C H42 H 1 8.791 . . 1 . . . . 28 C H42 . 15319 1 17 . 1 1 3 3 U H1' H 1 5.575 . . 1 . . . . 29 U H1' . 15319 1 18 . 1 1 3 3 U H2' H 1 4.563 . . 1 . . . . 29 U H2' . 15319 1 19 . 1 1 3 3 U H3 H 1 14.11 . . 1 . . . . 29 U H3 . 15319 1 20 . 1 1 3 3 U H3' H 1 4.427 . . 1 . . . . 29 U H3' . 15319 1 21 . 1 1 3 3 U H4' H 1 4.462 . . 1 . . . . 29 U H4' . 15319 1 22 . 1 1 3 3 U H5 H 1 5.462 . . 1 . . . . 29 U H5 . 15319 1 23 . 1 1 3 3 U H6 H 1 7.975 . . 1 . . . . 29 U H6 . 15319 1 24 . 1 1 4 4 C H1' H 1 5.540 . . 1 . . . . 30 C H1' . 15319 1 25 . 1 1 4 4 C H2' H 1 4.427 . . 1 . . . . 30 C H2' . 15319 1 26 . 1 1 4 4 C H3' H 1 4.448 . . 1 . . . . 30 C H3' . 15319 1 27 . 1 1 4 4 C H4' H 1 4.327 . . 1 . . . . 30 C H4' . 15319 1 28 . 1 1 4 4 C H5 H 1 5.663 . . 1 . . . . 30 C H5 . 15319 1 29 . 1 1 4 4 C H6 H 1 7.903 . . 1 . . . . 30 C H6 . 15319 1 30 . 1 1 4 4 C H41 H 1 7.122 . . 1 . . . . 30 C H41 . 15319 1 31 . 1 1 4 4 C H42 H 1 8.795 . . 1 . . . . 30 C H42 . 15319 1 32 . 1 1 5 5 C H1' H 1 5.380 . . 1 . . . . 31 C H1' . 15319 1 33 . 1 1 5 5 C H2' H 1 4.326 . . 1 . . . . 31 C H2' . 15319 1 34 . 1 1 5 5 C H3' H 1 4.488 . . 1 . . . . 31 C H3' . 15319 1 35 . 1 1 5 5 C H4' H 1 4.352 . . 1 . . . . 31 C H4' . 15319 1 36 . 1 1 5 5 C H5 H 1 5.400 . . 1 . . . . 31 C H5 . 15319 1 37 . 1 1 5 5 C H6 H 1 7.540 . . 1 . . . . 31 C H6 . 15319 1 38 . 1 1 5 5 C H41 H 1 7.012 . . 1 . . . . 31 C H41 . 15319 1 39 . 1 1 5 5 C H42 H 1 8.405 . . 1 . . . . 31 C H42 . 15319 1 40 . 1 1 6 6 C H1' H 1 5.643 . . 1 . . . . 32 C H1' . 15319 1 41 . 1 1 6 6 C H2' H 1 4.363 . . 1 . . . . 32 C H2' . 15319 1 42 . 1 1 6 6 C H3' H 1 4.519 . . 1 . . . . 32 C H3' . 15319 1 43 . 1 1 6 6 C H4' H 1 4.463 . . 1 . . . . 32 C H4' . 15319 1 44 . 1 1 6 6 C H5 H 1 5.683 . . 1 . . . . 32 C H5 . 15319 1 45 . 1 1 6 6 C H6 H 1 7.794 . . 1 . . . . 32 C H6 . 15319 1 46 . 1 1 7 7 U H1' H 1 5.611 . . 1 . . . . 33 U H1' . 15319 1 47 . 1 1 7 7 U H2' H 1 4.197 . . 1 . . . . 33 U H2' . 15319 1 48 . 1 1 7 7 U H3' H 1 4.549 . . 1 . . . . 33 U H3' . 15319 1 49 . 1 1 7 7 U H4' H 1 4.351 . . 1 . . . . 33 U H4' . 15319 1 50 . 1 1 7 7 U H5 H 1 5.613 . . 1 . . . . 33 U H5 . 15319 1 51 . 1 1 7 7 U H6 H 1 7.640 . . 1 . . . . 33 U H6 . 15319 1 52 . 1 1 8 8 U H1' H 1 5.479 . . 1 . . . . 34 U H1' . 15319 1 53 . 1 1 8 8 U H2' H 1 4.552 . . 1 . . . . 34 U H2' . 15319 1 54 . 1 1 8 8 U H3' H 1 4.628 . . 1 . . . . 34 U H3' . 15319 1 55 . 1 1 8 8 U H4' H 1 4.151 . . 1 . . . . 34 U H4' . 15319 1 56 . 1 1 8 8 U H5 H 1 5.641 . . 1 . . . . 34 U H5 . 15319 1 57 . 1 1 8 8 U H6 H 1 7.719 . . 1 . . . . 34 U H6 . 15319 1 58 . 1 1 9 9 A H1' H 1 5.850 . . 1 . . . . 35 A H1' . 15319 1 59 . 1 1 9 9 A H2 H 1 7.926 . . 1 . . . . 35 A H2 . 15319 1 60 . 1 1 9 9 A H2' H 1 4.571 . . 1 . . . . 35 A H2' . 15319 1 61 . 1 1 9 9 A H3' H 1 4.360 . . 1 . . . . 35 A H3' . 15319 1 62 . 1 1 9 9 A H4' H 1 4.151 . . 1 . . . . 35 A H4' . 15319 1 63 . 1 1 9 9 A H5' H 1 4.240 . . 2 . . . . 35 A H5' . 15319 1 64 . 1 1 9 9 A H5'' H 1 4.228 . . 2 . . . . 35 A H5'' . 15319 1 65 . 1 1 9 9 A H8 H 1 8.108 . . 1 . . . . 35 A H8 . 15319 1 66 . 1 1 10 10 C H1' H 1 5.385 . . 1 . . . . 36 C H1' . 15319 1 67 . 1 1 10 10 C H2' H 1 4.423 . . 1 . . . . 36 C H2' . 15319 1 68 . 1 1 10 10 C H3' H 1 4.484 . . 1 . . . . 36 C H3' . 15319 1 69 . 1 1 10 10 C H5 H 1 5.401 . . 1 . . . . 36 C H5 . 15319 1 70 . 1 1 10 10 C H6 H 1 7.538 . . 1 . . . . 36 C H6 . 15319 1 71 . 1 1 11 11 A H1' H 1 5.803 . . 1 . . . . 37 A H1' . 15319 1 72 . 1 1 11 11 A H2 H 1 7.813 . . 1 . . . . 37 A H2 . 15319 1 73 . 1 1 11 11 A H2' H 1 4.561 . . 1 . . . . 37 A H2' . 15319 1 74 . 1 1 11 11 A H3' H 1 4.507 . . 1 . . . . 37 A H3' . 15319 1 75 . 1 1 11 11 A H4' H 1 4.427 . . 1 . . . . 37 A H4' . 15319 1 76 . 1 1 11 11 A H8 H 1 8.089 . . 1 . . . . 37 A H8 . 15319 1 77 . 1 1 12 12 A H1' H 1 5.563 . . 1 . . . . 38 A H1' . 15319 1 78 . 1 1 12 12 A H2 H 1 7.947 . . 1 . . . . 38 A H2 . 15319 1 79 . 1 1 12 12 A H2' H 1 4.543 . . 1 . . . . 38 A H2' . 15319 1 80 . 1 1 12 12 A H3' H 1 4.473 . . 1 . . . . 38 A H3' . 15319 1 81 . 1 1 12 12 A H4' H 1 4.443 . . 1 . . . . 38 A H4' . 15319 1 82 . 1 1 12 12 A H8 H 1 7.778 . . 1 . . . . 38 A H8 . 15319 1 83 . 1 1 13 13 G H1 H 1 12.66 . . 1 . . . . 39 G H1 . 15319 1 84 . 1 1 13 13 G H1' H 1 5.162 . . 1 . . . . 39 G H1' . 15319 1 85 . 1 1 13 13 G H2' H 1 4.468 . . 1 . . . . 39 G H2' . 15319 1 86 . 1 1 13 13 G H3' H 1 4.643 . . 1 . . . . 39 G H3' . 15319 1 87 . 1 1 13 13 G H4' H 1 4.325 . . 1 . . . . 39 G H4' . 15319 1 88 . 1 1 13 13 G H8 H 1 6.942 . . 1 . . . . 39 G H8 . 15319 1 89 . 1 1 13 13 G H21 H 1 6.326 . . 1 . . . . 39 G H21 . 15319 1 90 . 1 1 13 13 G H22 H 1 8.284 . . 1 . . . . 39 G H22 . 15319 1 91 . 1 1 14 14 G H1 H 1 12.40 . . 1 . . . . 40 G H1 . 15319 1 92 . 1 1 14 14 G H1' H 1 5.745 . . 1 . . . . 40 G H1' . 15319 1 93 . 1 1 14 14 G H2' H 1 4.551 . . 1 . . . . 40 G H2' . 15319 1 94 . 1 1 14 14 G H3' H 1 4.367 . . 1 . . . . 40 G H3' . 15319 1 95 . 1 1 14 14 G H8 H 1 7.165 . . 1 . . . . 40 G H8 . 15319 1 96 . 1 1 14 14 G H21 H 1 5.968 . . 1 . . . . 40 G H21 . 15319 1 97 . 1 1 14 14 G H22 H 1 8.039 . . 1 . . . . 40 G H22 . 15319 1 98 . 1 1 15 15 A H1' H 1 5.951 . . 1 . . . . 41 A H1' . 15319 1 99 . 1 1 15 15 A H2 H 1 7.546 . . 1 . . . . 41 A H2 . 15319 1 100 . 1 1 15 15 A H2' H 1 4.490 . . 1 . . . . 41 A H2' . 15319 1 101 . 1 1 15 15 A H3' H 1 4.446 . . 1 . . . . 41 A H3' . 15319 1 102 . 1 1 15 15 A H8 H 1 7.683 . . 1 . . . . 41 A H8 . 15319 1 103 . 1 1 15 15 A H61 H 1 7.951 . . 1 . . . . 41 A H61 . 15319 1 104 . 1 1 15 15 A H62 H 1 6.648 . . 1 . . . . 41 A H62 . 15319 1 105 . 1 1 16 16 G H1 H 1 13.20 . . 1 . . . . 42 G H1 . 15319 1 106 . 1 1 16 16 G H1' H 1 5.549 . . 1 . . . . 42 G H1' . 15319 1 107 . 1 1 16 16 G H2' H 1 4.453 . . 1 . . . . 42 G H2' . 15319 1 108 . 1 1 16 16 G H3' H 1 4.290 . . 1 . . . . 42 G H3' . 15319 1 109 . 1 1 16 16 G H8 H 1 7.008 . . 1 . . . . 42 G H8 . 15319 1 110 . 1 1 16 16 G H21 H 1 6.168 . . 1 . . . . 42 G H21 . 15319 1 111 . 1 1 16 16 G H22 H 1 8.592 . . 1 . . . . 42 G H22 . 15319 1 112 . 1 1 17 17 G H1 H 1 13.44 . . 1 . . . . 43 G H1 . 15319 1 113 . 1 1 17 17 G H1' H 1 5.853 . . 1 . . . . 43 G H1' . 15319 1 114 . 1 1 17 17 G H2' H 1 4.022 . . 1 . . . . 43 G H2' . 15319 1 115 . 1 1 17 17 G H3' H 1 4.187 . . 1 . . . . 43 G H3' . 15319 1 116 . 1 1 17 17 G H5'' H 1 3.990 . . 2 . . . . 43 G H5'' . 15319 1 117 . 1 1 17 17 G H8 H 1 7.260 . . 1 . . . . 43 G H8 . 15319 1 stop_ save_