data_7230 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7230 _Entry.Title ; The NMR Structure of an Internal Loop from 23S Ribosomal RNA Differs from its Structure in Crystals of the 50S Ribosomal Subunit ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-07-14 _Entry.Accession_date 2006-07-26 _Entry.Last_release_date 2006-10-19 _Entry.Original_release_date 2006-10-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 N. Shankar . . . 7230 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 7230 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 102 7230 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 . . 2006-10-19 2006-07-14 original author . 7230 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2H49 'BMRB Entry Tracking System' 7230 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7230 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17002278 _Citation.Full_citation . _Citation.Title ; The NMR Structure of an Internal Loop from 23S Ribosomal RNA Differs from Its Structure in Crystals of 50S Ribosomal Subunits ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 39 _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 11776 _Citation.Page_last 11789 _Citation.Year 2006 _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 Neelaabh Shankar . . . 7230 1 2 S. Kennedy . D. . 7230 1 3 G. Chen . . . 7230 1 4 T. Krugh . R. . 7230 1 5 D. Turner . H. . 7230 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'COMPARISON BETWEEN CRYSTAL STRUCTURE AND NMR STRUCTURE' 7230 1 'RNA INTERNAL LOOP 5'cUAAg3'/3'gAAGc5'' 7230 1 'THERMODYNAMICS OF INTERNAL LOOP' 7230 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_RNA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_RNA _Assembly.Entry_ID 7230 _Assembly.ID 1 _Assembly.Name '5'-R(*GP*GP*CP*UP*AP*AP*GP*AP*C)-3', 5'-R(*GP*UP*CP*GP*AP*AP*GP*CP*C)-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_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 7230 1 stop_ 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 5'-R(*GP*GP*CP*UP*AP*AP*GP*AP*C)-3' 1 $GGCUAAGAC . . . native . . . . . 7230 1 2 5'-R(*GP*UP*CP*GP*AP*AP*GP*CP*C)-3' 2 $GUCGAAGCC . . . native . . . . . 7230 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 2H49 . . . . . . 7230 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID "5' CUAAG 3' / 3' GAAGC 5'" abbreviation 7230 1 '5'-R(*GP*GP*CP*UP*AP*AP*GP*AP*C)-3', 5'-R(*GP*UP*CP*GP*AP*AP*GP*CP*C)-3'' system 7230 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GGCUAAGAC _Entity.Sf_category entity _Entity.Sf_framecode GGCUAAGAC _Entity.Entry_ID 7230 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-R(*GP*GP*CP*UP*AP*AP*GP*AP*C)-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GGCUAAGAC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 5'-R(*GP*GP*CP*UP*AP*AP*GP*AP*C)-3' abbreviation 7230 1 5'-R(*GP*GP*CP*UP*AP*AP*GP*AP*C)-3' common 7230 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 7230 1 2 . G . 7230 1 3 . C . 7230 1 4 . U . 7230 1 5 . A . 7230 1 6 . A . 7230 1 7 . G . 7230 1 8 . A . 7230 1 9 . C . 7230 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 7230 1 . G 2 2 7230 1 . C 3 3 7230 1 . U 4 4 7230 1 . A 5 5 7230 1 . A 6 6 7230 1 . G 7 7 7230 1 . A 8 8 7230 1 . C 9 9 7230 1 stop_ save_ save_GUCGAAGCC _Entity.Sf_category entity _Entity.Sf_framecode GUCGAAGCC _Entity.Entry_ID 7230 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 5'-R(*GP*UP*CP*GP*AP*AP*GP*CP*C)-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GUCGAAGCC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 5'-R(*GP*UP*CP*GP*AP*AP*GP*CP*C)-3' abbreviation 7230 2 5'-R(*GP*UP*CP*GP*AP*AP*GP*CP*C)-3' common 7230 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 7230 2 2 . U . 7230 2 3 . C . 7230 2 4 . G . 7230 2 5 . A . 7230 2 6 . A . 7230 2 7 . G . 7230 2 8 . C . 7230 2 9 . C . 7230 2 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 7230 2 . U 2 2 7230 2 . C 3 3 7230 2 . G 4 4 7230 2 . A 5 5 7230 2 . A 6 6 7230 2 . G 7 7 7230 2 . C 8 8 7230 2 . C 9 9 7230 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7230 _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 $GGCUAAGAC . 1299 organism . 'Deinococcus radiodurans' 'Deinococcus radiodurans' . . Eubacteria . Deinococcus radiodurans . . . . . . . . . . . . . . . . . . 'Also found in 23S ribosomal subunit of Escherichia coli.' . . 7230 1 2 2 $GUCGAAGCC . 1299 organism . 'Deinococcus radiodurans' 'Deinococcus radiodurans' . . Eubacteria . Deinococcus radiodurans . . . . . . . . . . . . . . . . . . 'Also found in 23S ribosomal subunit of Escherichia coli.' . . 7230 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 7230 _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 $GGCUAAGAC . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'RNA chemical synthesis' . . 7230 1 2 2 $GUCGAAGCC . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'RNA chemical synthesis' . . 7230 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7230 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 5'-R(*GP*GP*CP*UP*AP*AP*GP*AP*C)-3' . . . 1 $GGCUAAGAC . . 2 . . mM . . . . 7230 1 2 5'-R(*GP*UP*CP*GP*AP*AP*GP*CP*C)-3' . . . 2 $GUCGAAGCC . . 2 . . mM . . . . 7230 1 3 NaCl . . . . . . . 80 . . mM . . . . 7230 1 4 'SODIUM PHOSPHATE' . . . . . . . 10 . . mM . . . . 7230 1 5 Na2EDTA . . . . . . . 0.5 . . mM . . . . 7230 1 6 H2O . . . . . . . 90 . . % . . . . 7230 1 7 D2O . . . . . . . 10 . . % . . . . 7230 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7230 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 5'-R(*GP*GP*CP*UP*AP*AP*GP*AP*C)-3' . . . 1 $GGCUAAGAC . . 2 . . mM . . . . 7230 2 2 5'-R(*GP*UP*CP*GP*AP*AP*GP*CP*C)-3' . . . 2 $GUCGAAGCC . . 2 . . mM . . . . 7230 2 3 NaCl . . . . . . . 80 . . mM . . . . 7230 2 4 'SODIUM PHOSPHATE' . . . . . . . 10 . . mM . . . . 7230 2 5 Na2EDTA . . . . . . . 0.5 . . mM . . . . 7230 2 6 D2O . . . . . . . 100 . . % . . . . 7230 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 7230 _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 6.5 . pH 7230 1 temperature 298 . K 7230 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 7230 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.110 _Software.Details 'T. D. Goddard and D. G. Kneller' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7230 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 7230 _Software.ID 2 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details 'F. Delaglio' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7230 2 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 7230 _Software.ID 3 _Software.Name DISCOVER _Software.Version 98 _Software.Details 'Molecular Simulations Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7230 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 7230 _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_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 7230 _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_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7230 _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 Varian INOVA . 600 . . . 7230 1 2 NMR_spectrometer_2 Varian INOVA . 500 . . . 7230 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 7230 _Experiment_list.ID 1 _Experiment_list.Details 'experiment information not available' 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 unknown no . . . . . . . . . . . . isotropic . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 7230 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 7230 _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 H2O protons . . . . ppm 4.788 internal direct 1.0 internal cylindrical perpendicular 1 $entry_citation . . 1 $entry_citation 7230 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7230 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 'Exchangeable protons were assigned at 10 C.' _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 unknown 1 $sample_1 . 7230 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 H8 H 1 7.912 . . . . . . . . . . . 7230 1 2 . 1 1 1 1 G H1' H 1 5.640 . . . . . . . . . . . 7230 1 3 . 1 1 1 1 G H2' H 1 4.808 . . . . . . . . . . . 7230 1 4 . 1 1 1 1 G H3' H 1 4.507 . . . . . . . . . . . 7230 1 5 . 1 1 1 1 G H4' H 1 3.938 . . . . . . . . . . . 7230 1 6 . 1 1 1 1 G H1 H 1 12.57 . . . . . . . . . . . 7230 1 7 . 1 1 2 2 G H8 H 1 7.477 . . . . . . . . . . . 7230 1 8 . 1 1 2 2 G H1' H 1 5.873 . . . . . . . . . . . 7230 1 9 . 1 1 2 2 G H2' H 1 4.579 . . . . . . . . . . . 7230 1 10 . 1 1 2 2 G H3' H 1 4.532 . . . . . . . . . . . 7230 1 11 . 1 1 2 2 G H1 H 1 13.37 . . . . . . . . . . . 7230 1 12 . 1 1 3 3 C H6 H 1 7.394 . . . . . . . . . . . 7230 1 13 . 1 1 3 3 C H5 H 1 5.109 . . . . . . . . . . . 7230 1 14 . 1 1 3 3 C H1' H 1 5.465 . . . . . . . . . . . 7230 1 15 . 1 1 3 3 C H2' H 1 4.623 . . . . . . . . . . . 7230 1 16 . 1 1 3 3 C H3' H 1 4.273 . . . . . . . . . . . 7230 1 17 . 1 1 3 3 C H41 H 1 8.247 . . . . . . . . . . . 7230 1 18 . 1 1 3 3 C H42 H 1 6.817 . . . . . . . . . . . 7230 1 19 . 1 1 4 4 U H6 H 1 7.841 . . . . . . . . . . . 7230 1 20 . 1 1 4 4 U H5 H 1 5.519 . . . . . . . . . . . 7230 1 21 . 1 1 4 4 U H1' H 1 5.489 . . . . . . . . . . . 7230 1 22 . 1 1 4 4 U H2' H 1 4.012 . . . . . . . . . . . 7230 1 23 . 1 1 4 4 U H3' H 1 4.518 . . . . . . . . . . . 7230 1 24 . 1 1 4 4 U H4' H 1 4.376 . . . . . . . . . . . 7230 1 25 . 1 1 4 4 U H3 H 1 11.60 . . . . . . . . . . . 7230 1 26 . 1 1 5 5 A H8 H 1 8.405 . . . . . . . . . . . 7230 1 27 . 1 1 5 5 A H2 H 1 8.671 . . . . . . . . . . . 7230 1 28 . 1 1 5 5 A H1' H 1 5.731 . . . . . . . . . . . 7230 1 29 . 1 1 5 5 A H2' H 1 4.629 . . . . . . . . . . . 7230 1 30 . 1 1 5 5 A H3' H 1 4.862 . . . . . . . . . . . 7230 1 31 . 1 1 5 5 A H4' H 1 4.676 . . . . . . . . . . . 7230 1 32 . 1 1 6 6 A H8 H 1 7.793 . . . . . . . . . . . 7230 1 33 . 1 1 6 6 A H2 H 1 7.692 . . . . . . . . . . . 7230 1 34 . 1 1 6 6 A H1' H 1 5.784 . . . . . . . . . . . 7230 1 35 . 1 1 6 6 A H2' H 1 4.587 . . . . . . . . . . . 7230 1 36 . 1 1 6 6 A H3' H 1 4.412 . . . . . . . . . . . 7230 1 37 . 1 1 6 6 A H4' H 1 4.285 . . . . . . . . . . . 7230 1 38 . 1 1 7 7 G H8 H 1 7.414 . . . . . . . . . . . 7230 1 39 . 1 1 7 7 G H1' H 1 3.822 . . . . . . . . . . . 7230 1 40 . 1 1 7 7 G H2' H 1 4.272 . . . . . . . . . . . 7230 1 41 . 1 1 7 7 G H4' H 1 4.293 . . . . . . . . . . . 7230 1 42 . 1 1 7 7 G H1 H 1 12.35 . . . . . . . . . . . 7230 1 43 . 1 1 8 8 A H8 H 1 7.668 . . . . . . . . . . . 7230 1 44 . 1 1 8 8 A H2 H 1 7.780 . . . . . . . . . . . 7230 1 45 . 1 1 8 8 A H1' H 1 5.918 . . . . . . . . . . . 7230 1 46 . 1 1 8 8 A H2' H 1 4.437 . . . . . . . . . . . 7230 1 47 . 1 1 8 8 A H3' H 1 4.568 . . . . . . . . . . . 7230 1 48 . 1 1 9 9 C H6 H 1 7.307 . . . . . . . . . . . 7230 1 49 . 1 1 9 9 C H5 H 1 5.152 . . . . . . . . . . . 7230 1 50 . 1 1 9 9 C H1' H 1 5.617 . . . . . . . . . . . 7230 1 51 . 1 1 9 9 C H2' H 1 3.933 . . . . . . . . . . . 7230 1 52 . 1 1 9 9 C H3' H 1 4.230 . . . . . . . . . . . 7230 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 7230 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 'Exchangeable protons were assigned at 10 C.' _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 $sample_1 . 7230 2 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 . 2 2 1 1 G H1' H 1 5.618 . . . . . . . . . . . 7230 2 2 . 2 2 1 1 G H2' H 1 4.672 . . . . . . . . . . . 7230 2 3 . 2 2 1 1 G H1 H 1 12.95 . . . . . . . . . . . 7230 2 4 . 2 2 2 2 U H6 H 1 7.926 . . . . . . . . . . . 7230 2 5 . 2 2 2 2 U H5 H 1 5.005 . . . . . . . . . . . 7230 2 6 . 2 2 2 2 U H1' H 1 5.639 . . . . . . . . . . . 7230 2 7 . 2 2 2 2 U H2' H 1 4.614 . . . . . . . . . . . 7230 2 8 . 2 2 2 2 U H3' H 1 4.472 . . . . . . . . . . . 7230 2 9 . 2 2 2 2 U H3 H 1 14.46 . . . . . . . . . . . 7230 2 10 . 2 2 3 3 C H6 H 1 7.577 . . . . . . . . . . . 7230 2 11 . 2 2 3 3 C H5 H 1 5.395 . . . . . . . . . . . 7230 2 12 . 2 2 3 3 C H1' H 1 5.474 . . . . . . . . . . . 7230 2 13 . 2 2 3 3 C H2' H 1 4.621 . . . . . . . . . . . 7230 2 14 . 2 2 3 3 C H3' H 1 4.321 . . . . . . . . . . . 7230 2 15 . 2 2 3 3 C H41 H 1 8.012 . . . . . . . . . . . 7230 2 16 . 2 2 3 3 C H42 H 1 6.449 . . . . . . . . . . . 7230 2 17 . 2 2 4 4 G H8 H 1 8.067 . . . . . . . . . . . 7230 2 18 . 2 2 4 4 G H1' H 1 5.557 . . . . . . . . . . . 7230 2 19 . 2 2 4 4 G H2' H 1 4.423 . . . . . . . . . . . 7230 2 20 . 2 2 4 4 G H3' H 1 5.010 . . . . . . . . . . . 7230 2 21 . 2 2 4 4 G H4' H 1 4.536 . . . . . . . . . . . 7230 2 22 . 2 2 4 4 G H1 H 1 10.20 . . . . . . . . . . . 7230 2 23 . 2 2 5 5 A H8 H 1 8.128 . . . . . . . . . . . 7230 2 24 . 2 2 5 5 A H2 H 1 7.844 . . . . . . . . . . . 7230 2 25 . 2 2 5 5 A H1' H 1 5.849 . . . . . . . . . . . 7230 2 26 . 2 2 5 5 A H2' H 1 4.949 . . . . . . . . . . . 7230 2 27 . 2 2 5 5 A H3' H 1 4.681 . . . . . . . . . . . 7230 2 28 . 2 2 5 5 A H4' H 1 4.601 . . . . . . . . . . . 7230 2 29 . 2 2 6 6 A H8 H 1 7.690 . . . . . . . . . . . 7230 2 30 . 2 2 6 6 A H2 H 1 7.678 . . . . . . . . . . . 7230 2 31 . 2 2 6 6 A H1' H 1 5.038 . . . . . . . . . . . 7230 2 32 . 2 2 6 6 A H2' H 1 4.473 . . . . . . . . . . . 7230 2 33 . 2 2 6 6 A H3' H 1 4.443 . . . . . . . . . . . 7230 2 34 . 2 2 7 7 G H8 H 1 6.842 . . . . . . . . . . . 7230 2 35 . 2 2 7 7 G H1' H 1 5.254 . . . . . . . . . . . 7230 2 36 . 2 2 7 7 G H2' H 1 4.373 . . . . . . . . . . . 7230 2 37 . 2 2 7 7 G H3' H 1 4.328 . . . . . . . . . . . 7230 2 38 . 2 2 7 7 G H1 H 1 13.04 . . . . . . . . . . . 7230 2 39 . 2 2 8 8 C H6 H 1 7.645 . . . . . . . . . . . 7230 2 40 . 2 2 8 8 C H5 H 1 5.099 . . . . . . . . . . . 7230 2 41 . 2 2 8 8 C H1' H 1 5.510 . . . . . . . . . . . 7230 2 42 . 2 2 8 8 C H2' H 1 4.292 . . . . . . . . . . . 7230 2 43 . 2 2 8 8 C H3' H 1 4.444 . . . . . . . . . . . 7230 2 44 . 2 2 8 8 C H41 H 1 8.513 . . . . . . . . . . . 7230 2 45 . 2 2 8 8 C H42 H 1 6.855 . . . . . . . . . . . 7230 2 46 . 2 2 9 9 C H6 H 1 7.662 . . . . . . . . . . . 7230 2 47 . 2 2 9 9 C H5 H 1 5.512 . . . . . . . . . . . 7230 2 48 . 2 2 9 9 C H1' H 1 5.720 . . . . . . . . . . . 7230 2 49 . 2 2 9 9 C H2' H 1 4.056 . . . . . . . . . . . 7230 2 50 . 2 2 9 9 C H4' H 1 4.163 . . . . . . . . . . . 7230 2 stop_ save_