data_30547 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30547 _Entry.Title ; RNA Duplex containing the internal loop 5'-GCAU/3'-UACG ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-11-29 _Entry.Accession_date 2018-11-29 _Entry.Last_release_date 2018-12-13 _Entry.Original_release_date 2018-12-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30547 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 K. Berger K. D. . . 30547 2 S. Kennedy S. D. . . 30547 3 D. Turner D. H. . . 30547 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CA pair' . 30547 Duplex . 30547 'GU Wobble' . 30547 'Internal loop' . 30547 RNA . 30547 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30547 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 30547 '1H chemical shifts' 88 30547 '31P chemical shifts' 5 30547 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 . . 2019-07-09 2018-11-29 update BMRB 'update entry citation' 30547 1 . . 2019-02-08 2018-11-29 original author 'original release' 30547 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30546 "RNA Duplex containing the internal loop 5'-GCUU/3'-UUCG" 30547 BMRB 30548 "RNA Duplex containing the internal loop 5'-UUCG/3'-GCUU" 30547 PDB 6N8H . 30547 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30547 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30702283 _Citation.Full_citation . _Citation.Title ; Nuclear Magnetic Resonance Reveals That GU Base Pairs Flanking Internal Loops Can Adopt Diverse Structures ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 58 _Citation.Journal_issue 8 _Citation.Journal_ASTM BICHAW _Citation.Journal_ISSN 0006-2960 _Citation.Journal_CSD 0033 _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 1094 _Citation.Page_last 1108 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 K. Berger K. D. . . 30547 1 2 S. Kennedy S. D. . . 30547 1 3 D. Turner D. H. . . 30547 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30547 _Assembly.ID 1 _Assembly.Name "RNA (5'-R(*CP*GP*GP*GP*CP*AP*UP*CP*CP*G)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 30547 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30547 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30547 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "RNA (5'-R(*CP*GP*GP*GP*CP*AP*UP*CP*CP*G)-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 ; CGGGCAUCCG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3191.964 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 C . 30547 1 2 2 G . 30547 1 3 3 G . 30547 1 4 4 G . 30547 1 5 5 C . 30547 1 6 6 A . 30547 1 7 7 U . 30547 1 8 8 C . 30547 1 9 9 C . 30547 1 10 10 G . 30547 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 30547 1 . G 2 2 30547 1 . G 3 3 30547 1 . G 4 4 30547 1 . C 5 5 30547 1 . A 6 6 30547 1 . U 7 7 30547 1 . C 8 8 30547 1 . C 9 9 30547 1 . G 10 10 30547 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 30547 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32644 'no natural source' . unidentified . . . . . . . . . . . . . . . . . . . . 30547 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 30547 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30547 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30547 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details "1 mM RNA (5'-R(*CP*GP*GP*GP*CP*AP*UP*CP*CP*G)-3'), 90% H2O/10% D2O" _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "RNA (5'-R(*CP*GP*GP*GP*CP*AP*UP*CP*CP*G)-3')" none 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 30547 1 2 'sodium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 30547 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 30547 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30547 _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' 130 . mM 30547 1 pH 6.2 . pH 30547 1 pressure 1 . atm 30547 1 temperature 288 . K 30547 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30547 _Software.ID 1 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 30547 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30547 1 'structure calculation' 30547 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30547 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30547 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30547 2 'data analysis' 30547 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30547 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30547 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30547 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30547 _Software.ID 4 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30547 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30547 4 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 30547 _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30547 _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 . . . 30547 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 30547 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30547 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30547 1 3 HETCOR no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30547 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30547 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30547 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 1.0 . . . . . 30547 1 P 31 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.404808636 . . . . . 30547 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30547 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.02 _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' . . . 30547 1 2 '2D 1H-13C HSQC' . . . 30547 1 3 HETCOR . . . 30547 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 C H1' H 1 5.550 0.005 . 1 . . . . A 1 C H1' . 30547 1 2 . 1 1 1 1 C H2' H 1 4.556 0.005 . 1 . . . . A 1 C H2' . 30547 1 3 . 1 1 1 1 C H3' H 1 4.547 0.005 . 1 . . . . A 1 C H3' . 30547 1 4 . 1 1 1 1 C H4' H 1 4.312 0.005 . 1 . . . . A 1 C H4' . 30547 1 5 . 1 1 1 1 C H5 H 1 5.970 0.005 . 1 . . . . A 1 C H5 . 30547 1 6 . 1 1 1 1 C H5' H 1 4.020 0.005 . 2 . . . . A 1 C H5' . 30547 1 7 . 1 1 1 1 C H5'' H 1 3.906 0.005 . 2 . . . . A 1 C H5'' . 30547 1 8 . 1 1 1 1 C H6 H 1 8.056 0.005 . 1 . . . . A 1 C H6 . 30547 1 9 . 1 1 1 1 C H41 H 1 8.122 0.005 . 1 . . . . A 1 C H41 . 30547 1 10 . 1 1 1 1 C H42 H 1 7.087 0.005 . 1 . . . . A 1 C H42 . 30547 1 11 . 1 1 1 1 C C1' C 13 93.865 0.2 . 1 . . . . A 1 C C1' . 30547 1 12 . 1 1 1 1 C C5 C 13 98.898 0.2 . 1 . . . . A 1 C C5 . 30547 1 13 . 1 1 1 1 C C6 C 13 142.733 0.2 . 1 . . . . A 1 C C6 . 30547 1 14 . 1 1 1 1 C P P 31 -3.649 0.02 . 1 . . . . A 1 C P . 30547 1 15 . 1 1 2 2 G H1 H 1 12.670 0.005 . 1 . . . . A 2 G H1 . 30547 1 16 . 1 1 2 2 G H1' H 1 5.822 0.005 . 1 . . . . A 2 G H1' . 30547 1 17 . 1 1 2 2 G H2' H 1 4.735 0.005 . 1 . . . . A 2 G H2' . 30547 1 18 . 1 1 2 2 G H3' H 1 4.735 0.005 . 1 . . . . A 2 G H3' . 30547 1 19 . 1 1 2 2 G H4' H 1 4.497 0.005 . 1 . . . . A 2 G H4' . 30547 1 20 . 1 1 2 2 G H5' H 1 4.505 0.005 . 2 . . . . A 2 G H5' . 30547 1 21 . 1 1 2 2 G H5'' H 1 4.179 0.005 . 2 . . . . A 2 G H5'' . 30547 1 22 . 1 1 2 2 G H8 H 1 7.794 0.005 . 1 . . . . A 2 G H8 . 30547 1 23 . 1 1 2 2 G C1' C 13 92.405 0.2 . 1 . . . . A 2 G C1' . 30547 1 24 . 1 1 2 2 G C8 C 13 136.561 0.2 . 1 . . . . A 2 G C8 . 30547 1 25 . 1 1 2 2 G P P 31 -3.581 0.02 . 1 . . . . A 2 G P . 30547 1 26 . 1 1 3 3 G H1 H 1 12.740 0.005 . 1 . . . . A 3 G H1 . 30547 1 27 . 1 1 3 3 G H1' H 1 5.775 0.005 . 1 . . . . A 3 G H1' . 30547 1 28 . 1 1 3 3 G H2' H 1 4.560 0.005 . 1 . . . . A 3 G H2' . 30547 1 29 . 1 1 3 3 G H3' H 1 4.490 0.005 . 1 . . . . A 3 G H3' . 30547 1 30 . 1 1 3 3 G H4' H 1 4.491 0.005 . 1 . . . . A 3 G H4' . 30547 1 31 . 1 1 3 3 G H5' H 1 4.494 0.005 . 2 . . . . A 3 G H5' . 30547 1 32 . 1 1 3 3 G H5'' H 1 4.109 0.005 . 2 . . . . A 3 G H5'' . 30547 1 33 . 1 1 3 3 G H8 H 1 7.317 0.005 . 1 . . . . A 3 G H8 . 30547 1 34 . 1 1 3 3 G C1' C 13 92.596 0.2 . 1 . . . . A 3 G C1' . 30547 1 35 . 1 1 3 3 G C8 C 13 136.075 0.2 . 1 . . . . A 3 G C8 . 30547 1 36 . 1 1 4 4 G H1 H 1 11.090 0.005 . 1 . . . . A 4 G H1 . 30547 1 37 . 1 1 4 4 G H1' H 1 5.735 0.005 . 1 . . . . A 4 G H1' . 30547 1 38 . 1 1 4 4 G H2' H 1 4.409 0.005 . 1 . . . . A 4 G H2' . 30547 1 39 . 1 1 4 4 G H3' H 1 4.370 0.005 . 1 . . . . A 4 G H3' . 30547 1 40 . 1 1 4 4 G H4' H 1 4.481 0.005 . 1 . . . . A 4 G H4' . 30547 1 41 . 1 1 4 4 G H5' H 1 4.394 0.005 . 2 . . . . A 4 G H5' . 30547 1 42 . 1 1 4 4 G H5'' H 1 4.008 0.005 . 2 . . . . A 4 G H5'' . 30547 1 43 . 1 1 4 4 G H8 H 1 7.213 0.005 . 1 . . . . A 4 G H8 . 30547 1 44 . 1 1 4 4 G P P 31 -4.443 0.02 . 1 . . . . A 4 G P . 30547 1 45 . 1 1 5 5 C H1' H 1 5.662 0.005 . 1 . . . . A 5 C H1' . 30547 1 46 . 1 1 5 5 C H2' H 1 4.717 0.005 . 1 . . . . A 5 C H2' . 30547 1 47 . 1 1 5 5 C H3' H 1 4.484 0.005 . 1 . . . . A 5 C H3' . 30547 1 48 . 1 1 5 5 C H4' H 1 4.389 0.005 . 1 . . . . A 5 C H4' . 30547 1 49 . 1 1 5 5 C H5 H 1 5.063 0.005 . 1 . . . . A 5 C H5 . 30547 1 50 . 1 1 5 5 C H5' H 1 4.547 0.005 . 2 . . . . A 5 C H5' . 30547 1 51 . 1 1 5 5 C H5'' H 1 4.104 0.005 . 2 . . . . A 5 C H5'' . 30547 1 52 . 1 1 5 5 C H6 H 1 7.620 0.005 . 1 . . . . A 5 C H6 . 30547 1 53 . 1 1 5 5 C H41 H 1 7.305 0.005 . 1 . . . . A 5 C H41 . 30547 1 54 . 1 1 5 5 C H42 H 1 6.757 0.005 . 1 . . . . A 5 C H42 . 30547 1 55 . 1 1 5 5 C C1' C 13 93.505 0.2 . 1 . . . . A 5 C C1' . 30547 1 56 . 1 1 5 5 C C5 C 13 95.662 0.2 . 1 . . . . A 5 C C5 . 30547 1 57 . 1 1 6 6 A H1' H 1 5.929 0.005 . 1 . . . . A 6 A H1' . 30547 1 58 . 1 1 6 6 A H2 H 1 7.920 0.005 . 1 . . . . A 6 A H2 . 30547 1 59 . 1 1 6 6 A H2' H 1 4.685 0.005 . 1 . . . . A 6 A H2' . 30547 1 60 . 1 1 6 6 A H3' H 1 4.264 0.005 . 1 . . . . A 6 A H3' . 30547 1 61 . 1 1 6 6 A H4' H 1 4.549 0.005 . 1 . . . . A 6 A H4' . 30547 1 62 . 1 1 6 6 A H5' H 1 4.371 0.005 . 2 . . . . A 6 A H5' . 30547 1 63 . 1 1 6 6 A H5'' H 1 4.153 0.005 . 2 . . . . A 6 A H5'' . 30547 1 64 . 1 1 6 6 A H8 H 1 7.909 0.005 . 1 . . . . A 6 A H8 . 30547 1 65 . 1 1 6 6 A C1' C 13 93.547 0.2 . 1 . . . . A 6 A C1' . 30547 1 66 . 1 1 6 6 A P P 31 -4.456 0.02 . 1 . . . . A 6 A P . 30547 1 67 . 1 1 7 7 U H1' H 1 5.410 0.005 . 1 . . . . A 7 U H1' . 30547 1 68 . 1 1 7 7 U H2' H 1 4.019 0.005 . 1 . . . . A 7 U H2' . 30547 1 69 . 1 1 7 7 U H3 H 1 11.980 0.005 . 1 . . . . A 7 U H3 . 30547 1 70 . 1 1 7 7 U H3' H 1 4.450 0.005 . 1 . . . . A 7 U H3' . 30547 1 71 . 1 1 7 7 U H4' H 1 4.387 0.005 . 1 . . . . A 7 U H4' . 30547 1 72 . 1 1 7 7 U H5 H 1 5.209 0.005 . 1 . . . . A 7 U H5 . 30547 1 73 . 1 1 7 7 U H5' H 1 4.495 0.005 . 2 . . . . A 7 U H5' . 30547 1 74 . 1 1 7 7 U H5'' H 1 4.033 0.005 . 2 . . . . A 7 U H5'' . 30547 1 75 . 1 1 7 7 U H6 H 1 7.530 0.005 . 1 . . . . A 7 U H6 . 30547 1 76 . 1 1 7 7 U C1' C 13 93.674 0.2 . 1 . . . . A 7 U C1' . 30547 1 77 . 1 1 7 7 U C5 C 13 103.487 0.2 . 1 . . . . A 7 U C5 . 30547 1 78 . 1 1 8 8 C H1' H 1 5.530 0.005 . 1 . . . . A 8 C H1' . 30547 1 79 . 1 1 8 8 C H2' H 1 4.306 0.005 . 1 . . . . A 8 C H2' . 30547 1 80 . 1 1 8 8 C H3' H 1 4.467 0.005 . 1 . . . . A 8 C H3' . 30547 1 81 . 1 1 8 8 C H4' H 1 4.331 0.005 . 1 . . . . A 8 C H4' . 30547 1 82 . 1 1 8 8 C H5 H 1 5.573 0.005 . 1 . . . . A 8 C H5 . 30547 1 83 . 1 1 8 8 C H5' H 1 4.501 0.005 . 2 . . . . A 8 C H5' . 30547 1 84 . 1 1 8 8 C H5'' H 1 4.037 0.005 . 2 . . . . A 8 C H5'' . 30547 1 85 . 1 1 8 8 C H6 H 1 7.943 0.005 . 1 . . . . A 8 C H6 . 30547 1 86 . 1 1 8 8 C H41 H 1 8.486 0.005 . 1 . . . . A 8 C H41 . 30547 1 87 . 1 1 8 8 C H42 H 1 6.872 0.005 . 1 . . . . A 8 C H42 . 30547 1 88 . 1 1 8 8 C C1' C 13 93.505 0.2 . 1 . . . . A 8 C C1' . 30547 1 89 . 1 1 8 8 C C5 C 13 97.291 0.2 . 1 . . . . A 8 C C5 . 30547 1 90 . 1 1 8 8 C P P 31 -4.068 0.02 . 1 . . . . A 8 C P . 30547 1 91 . 1 1 9 9 C H1' H 1 5.427 0.005 . 1 . . . . A 9 C H1' . 30547 1 92 . 1 1 9 9 C H2' H 1 4.323 0.005 . 1 . . . . A 9 C H2' . 30547 1 93 . 1 1 9 9 C H3' H 1 4.451 0.005 . 1 . . . . A 9 C H3' . 30547 1 94 . 1 1 9 9 C H4' H 1 4.351 0.005 . 1 . . . . A 9 C H4' . 30547 1 95 . 1 1 9 9 C H5 H 1 5.477 0.005 . 1 . . . . A 9 C H5 . 30547 1 96 . 1 1 9 9 C H5' H 1 4.496 0.005 . 2 . . . . A 9 C H5' . 30547 1 97 . 1 1 9 9 C H5'' H 1 4.038 0.005 . 2 . . . . A 9 C H5'' . 30547 1 98 . 1 1 9 9 C H6 H 1 7.665 0.005 . 1 . . . . A 9 C H6 . 30547 1 99 . 1 1 9 9 C H41 H 1 8.369 0.005 . 1 . . . . A 9 C H41 . 30547 1 100 . 1 1 9 9 C H42 H 1 6.827 0.005 . 1 . . . . A 9 C H42 . 30547 1 101 . 1 1 9 9 C C1' C 13 93.970 0.2 . 1 . . . . A 9 C C1' . 30547 1 102 . 1 1 9 9 C C5 C 13 97.925 0.2 . 1 . . . . A 9 C C5 . 30547 1 103 . 1 1 9 9 C C6 C 13 140.896 0.2 . 1 . . . . A 9 C C6 . 30547 1 104 . 1 1 10 10 G H1' H 1 5.802 0.005 . 1 . . . . A 10 G H1' . 30547 1 105 . 1 1 10 10 G H2' H 1 4.073 0.005 . 1 . . . . A 10 G H2' . 30547 1 106 . 1 1 10 10 G H3' H 1 4.266 0.005 . 1 . . . . A 10 G H3' . 30547 1 107 . 1 1 10 10 G H4' H 1 4.205 0.005 . 1 . . . . A 10 G H4' . 30547 1 108 . 1 1 10 10 G H5' H 1 4.436 0.005 . 2 . . . . A 10 G H5' . 30547 1 109 . 1 1 10 10 G H5'' H 1 4.016 0.005 . 2 . . . . A 10 G H5'' . 30547 1 110 . 1 1 10 10 G H8 H 1 7.580 0.005 . 1 . . . . A 10 G H8 . 30547 1 111 . 1 1 10 10 G C1' C 13 91.284 0.2 . 1 . . . . A 10 G C1' . 30547 1 stop_ save_