data_51697 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51697 _Entry.Title ; Assignment of pre-miRNA-31 TopA short fragment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-11-18 _Entry.Accession_date 2022-11-18 _Entry.Last_release_date 2022-11-19 _Entry.Original_release_date 2022-11-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Assignment of pre-miRNA-31 TopA short fragment' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Anita Kotar . . . 0000-0001-7576-7490 51697 2 Sarah Keane . . . 0000-0003-3206-9048 51697 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51697 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 23 51697 '1H chemical shifts' 90 51697 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 . . 2023-02-08 . original BMRB . 51697 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51129 'pre-miRNA-31 BottomA' 51697 BMRB 51134 'pre-miRNA-31 BottomB' 51697 BMRB 51698 'pre-miR-31 Top short fragment' 51697 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51697 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36711709 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure of pre-miR-31 reveals an active role in Dicer processing ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev bioRxiv _Citation.Journal_name_full 'bioRxiv : the preprint server for biology' _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2023 _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 Sicong Ma S. . . . 51697 1 2 Anita Kotar A. . . . 51697 1 3 Scott Grote S. . . . 51697 1 4 Silvi Rouskin S. . . . 51697 1 5 Sarah Keane S. C. . . 51697 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'microRNA, helical stem, base pair mismatch, solution NMR spectroscopy, Dicer, Dicer processing, Dicer processing regulation' 51697 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51697 _Assembly.ID 1 _Assembly.Name 'pre-miRNA fragment' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 6.0619 _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 'pre-miRNA fragment' 1 $entity_1 . . yes native no no . . . 51697 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51697 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GGCAUAGCUACGGCUAUGCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 20 G 21 G 22 C 23 A 24 U 25 A 26 G 27 C 101 U 102 A 103 C 104 G 45 G 46 C 47 U 48 A 49 U 50 G 51 C 52 C ; _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'pre-miR-31 TopA' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Fragment of human pre-miRNA-31' 51697 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 20 G . 51697 1 2 21 G . 51697 1 3 22 C . 51697 1 4 23 A . 51697 1 5 24 U . 51697 1 6 25 A . 51697 1 7 26 G . 51697 1 8 27 C . 51697 1 9 101 U . 51697 1 10 102 A . 51697 1 11 103 C . 51697 1 12 104 G . 51697 1 13 45 G . 51697 1 14 46 C . 51697 1 15 47 U . 51697 1 16 48 A . 51697 1 17 49 U . 51697 1 18 50 G . 51697 1 19 51 C . 51697 1 20 52 C . 51697 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 51697 1 . G 2 2 51697 1 . C 3 3 51697 1 . A 4 4 51697 1 . U 5 5 51697 1 . A 6 6 51697 1 . G 7 7 51697 1 . C 8 8 51697 1 . U 9 9 51697 1 . A 10 10 51697 1 . C 11 11 51697 1 . G 12 12 51697 1 . G 13 13 51697 1 . C 14 14 51697 1 . U 15 15 51697 1 . A 16 16 51697 1 . U 17 17 51697 1 . G 18 18 51697 1 . C 19 19 51697 1 . C 20 20 51697 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51697 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51697 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51697 _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 . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . 'in vitro T7 synthesis of RNA' 51697 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51697 _Sample.ID 1 _Sample.Name 'pre-miR-31 TopA' _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM RNA concentration, 50 mM K-phosphate buffer, pH=7.5, 1 mM MgCl2' _Sample.Aggregate_sample_number 1 _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 'pre-miRNA fragment' 'natural abundance' . . 1 $entity_1 . . 0.4 . . mM . . . . 51697 1 2 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 51697 1 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51697 1 4 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 51697 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 51697 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Conditions 1' _Sample_condition_list.Details '0.4 mM RNA concentration, 50 mM K-phosphate buffer, pH=7.5, 1 mM MgCl2 and 100% D2O' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.0025 . M 51697 1 pH 7.5 . pH 51697 1 pressure 1 . atm 51697 1 temperature 303 . K 51697 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51697 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version 9.2.0-b24 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51697 1 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 51697 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51697 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51697 1 2 '2D 1H-1H TOCSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51697 1 3 '2D 1H-13C HMQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51697 1 4 '2D 1H-1H NOESY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51697 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '1D 1H' pre-miR-31_TopA.rar . 'NMR experiment directory' . 1H 51697 1 2 '2D 1H-1H TOCSY' pre-miR-31_TopA.rar . 'NMR experiment directory' . TOCSY 51697 1 3 '2D 1H-13C HMQC' pre-miR-31_TopA.rar . 'NMR experiment directory' . HMQC 51697 1 4 '2D 1H-1H NOESY' pre-miR-31_TopA.rar . 'NMR experiment directory' . NOESY 51697 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 51697 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 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 water protons . . . . ppm 4.7 internal indirect . . . . . . 51697 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 51697 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 51697 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name pre-miR-31_TopA _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' . . . 51697 1 2 '2D 1H-1H TOCSY' . . . 51697 1 3 '2D 1H-13C HMQC' . . . 51697 1 4 '2D 1H-1H NOESY' . . . 51697 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51697 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 G H1' H 1 5.8615 0.0131 . 1 . . . . . 20 G H1' . 51697 1 2 . 1 . 1 1 1 G H2' H 1 4.9866 0.0131 . 1 . . . . . 20 G H2' . 51697 1 3 . 1 . 1 1 1 G H3' H 1 4.8161 0.0131 . 1 . . . . . 20 G H3' . 51697 1 4 . 1 . 1 1 1 G H8 H 1 8.2206 0.0188 . 1 . . . . . 20 G H8 . 51697 1 5 . 1 . 1 1 1 G C8 C 13 139.2131 0.6262 . 1 . . . . . 20 G C8 . 51697 1 6 . 1 . 1 2 2 G H1' H 1 5.9547 0.0131 . 1 . . . . . 21 G H1' . 51697 1 7 . 1 . 1 2 2 G H2' H 1 4.6308 0.0131 . 1 . . . . . 21 G H2' . 51697 1 8 . 1 . 1 2 2 G H3' H 1 4.5973 0.0131 . 1 . . . . . 21 G H3' . 51697 1 9 . 1 . 1 2 2 G H8 H 1 7.6904 0.0088 . 1 . . . . . 21 G H8 . 51697 1 10 . 1 . 1 2 2 G C8 C 13 136.4779 0.7216 . 1 . . . . . 21 G C8 . 51697 1 11 . 1 . 1 3 3 C H1' H 1 5.5725 0.0131 . 1 . . . . . 22 C H1' . 51697 1 12 . 1 . 1 3 3 C H2' H 1 4.6356 0.0131 . 1 . . . . . 22 C H2' . 51697 1 13 . 1 . 1 3 3 C H3' H 1 4.5631 0.0131 . 1 . . . . . 22 C H3' . 51697 1 14 . 1 . 1 3 3 C H5 H 1 5.3634 0.0210 . 1 . . . . . 22 C H5 . 51697 1 15 . 1 . 1 3 3 C H6 H 1 7.7293 0.0140 . 1 . . . . . 22 C H6 . 51697 1 16 . 1 . 1 3 3 C C6 C 13 141.0716 0.3316 . 1 . . . . . 22 C C6 . 51697 1 17 . 1 . 1 4 4 A H1' H 1 6.0038 0.0131 . 1 . . . . . 23 A H1' . 51697 1 18 . 1 . 1 4 4 A H2 H 1 7.2987 0.0128 . 1 . . . . . 23 A H2 . 51697 1 19 . 1 . 1 4 4 A H2' H 1 4.2123 0.0131 . 1 . . . . . 23 A H2' . 51697 1 20 . 1 . 1 4 4 A H3' H 1 4.6817 0.0131 . 1 . . . . . 23 A H3' . 51697 1 21 . 1 . 1 4 4 A H8 H 1 8.0745 0.0088 . 1 . . . . . 23 A H8 . 51697 1 22 . 1 . 1 4 4 A C2 C 13 152.9794 0.6189 . 1 . . . . . 23 A C2 . 51697 1 23 . 1 . 1 4 4 A C8 C 13 139.4680 0.6771 . 1 . . . . . 23 A C8 . 51697 1 24 . 1 . 1 5 5 U H1' H 1 5.4798 0.0131 . 1 . . . . . 24 U H1' . 51697 1 25 . 1 . 1 5 5 U H2' H 1 4.4581 0.0131 . 1 . . . . . 24 U H2' . 51697 1 26 . 1 . 1 5 5 U H3' H 1 4.5629 0.0131 . 1 . . . . . 24 U H3' . 51697 1 27 . 1 . 1 5 5 U H5 H 1 5.1526 0.0210 . 1 . . . . . 24 U H5 . 51697 1 28 . 1 . 1 5 5 U H6 H 1 7.6645 0.0140 . 1 . . . . . 24 U H6 . 51697 1 29 . 1 . 1 5 5 U C6 C 13 140.9827 0.6728 . 1 . . . . . 24 U C6 . 51697 1 30 . 1 . 1 6 6 A H1' H 1 6.0169 0.0131 . 1 . . . . . 25 A H1' . 51697 1 31 . 1 . 1 6 6 A H2 H 1 6.8039 0.0166 . 1 . . . . . 25 A H2 . 51697 1 32 . 1 . 1 6 6 A H2' H 1 4.6326 0.0131 . 1 . . . . . 25 A H2' . 51697 1 33 . 1 . 1 6 6 A H3' H 1 4.7848 0.0131 . 1 . . . . . 25 A H3' . 51697 1 34 . 1 . 1 6 6 A H8 H 1 8.1292 0.0088 . 1 . . . . . 25 A H8 . 51697 1 35 . 1 . 1 6 6 A C2 C 13 152.6254 0.6177 . 1 . . . . . 25 A C2 . 51697 1 36 . 1 . 1 6 6 A C8 C 13 139.4869 0.5905 . 1 . . . . . 25 A C8 . 51697 1 37 . 1 . 1 7 7 G H1' H 1 5.6672 0.0131 . 1 . . . . . 26 G H1' . 51697 1 38 . 1 . 1 7 7 G H2' H 1 4.4667 0.0131 . 1 . . . . . 26 G H2' . 51697 1 39 . 1 . 1 7 7 G H3' H 1 4.1436 0.0131 . 1 . . . . . 26 G H3' . 51697 1 40 . 1 . 1 7 7 G H8 H 1 7.3282 0.0088 . 1 . . . . . 26 G H8 . 51697 1 41 . 1 . 1 7 7 G C8 C 13 135.5045 0.6281 . 1 . . . . . 26 G C8 . 51697 1 42 . 1 . 1 8 8 C H1' H 1 5.5220 0.0131 . 1 . . . . . 27 C H1' . 51697 1 43 . 1 . 1 8 8 C H2' H 1 4.5189 0.0221 . 1 . . . . . 27 C H2' . 51697 1 44 . 1 . 1 8 8 C H3' H 1 4.2725 0.0248 . 1 . . . . . 27 C H3' . 51697 1 45 . 1 . 1 8 8 C H5 H 1 5.1749 0.0210 . 1 . . . . . 27 C H5 . 51697 1 46 . 1 . 1 8 8 C H6 H 1 7.4257 0.0140 . 1 . . . . . 27 C H6 . 51697 1 47 . 1 . 1 8 8 C C6 C 13 140.0991 0.6557 . 1 . . . . . 27 C C6 . 51697 1 48 . 1 . 1 9 9 U H1' H 1 5.1775 0.0186 . 1 . . . . . 101 U H1' . 51697 1 49 . 1 . 1 9 9 U H5 H 1 5.7529 0.0194 . 1 . . . . . 101 U H5 . 51697 1 50 . 1 . 1 9 9 U H6 H 1 7.8030 0.0156 . 1 . . . . . 101 U H6 . 51697 1 51 . 1 . 1 9 9 U C6 C 13 140.4938 0.6916 . 1 . . . . . 101 U C6 . 51697 1 52 . 1 . 1 10 10 A H1' H 1 6.1856 0.0246 . 1 . . . . . 102 A H1' . 51697 1 53 . 1 . 1 10 10 A H2 H 1 8.3268 0.0088 . 1 . . . . . 102 A H2 . 51697 1 54 . 1 . 1 10 10 A H2' H 1 4.1848 0.0131 . 1 . . . . . 102 A H2' . 51697 1 55 . 1 . 1 10 10 A H3' H 1 4.6119 0.0131 . 1 . . . . . 102 A H3' . 51697 1 56 . 1 . 1 10 10 A H8 H 1 8.8166 0.0125 . 1 . . . . . 102 A H8 . 51697 1 57 . 1 . 1 10 10 A C2 C 13 155.8188 0.5988 . 1 . . . . . 102 A C2 . 51697 1 58 . 1 . 1 10 10 A C8 C 13 142.9234 0.6207 . 1 . . . . . 102 A C8 . 51697 1 59 . 1 . 1 11 11 C H1' H 1 6.0150 0.0173 . 1 . . . . . 103 C H1' . 51697 1 60 . 1 . 1 11 11 C H5 H 1 6.2120 0.0196 . 1 . . . . . 103 C H5 . 51697 1 61 . 1 . 1 11 11 C H6 H 1 7.7599 0.0159 . 1 . . . . . 103 C H6 . 51697 1 62 . 1 . 1 11 11 C C6 C 13 142.7211 0.6830 . 1 . . . . . 103 C C6 . 51697 1 63 . 1 . 1 12 12 G H1' H 1 5.9971 0.0190 . 1 . . . . . 104 G H1' . 51697 1 64 . 1 . 1 12 12 G H2' H 1 4.8620 0.0196 . 1 . . . . . 104 G H2' . 51697 1 65 . 1 . 1 12 12 G H3' H 1 5.6632 0.0227 . 1 . . . . . 104 G H3' . 51697 1 66 . 1 . 1 12 12 G H8 H 1 7.8653 0.0133 . 1 . . . . . 104 G H8 . 51697 1 67 . 1 . 1 12 12 G C8 C 13 142.7513 0.6689 . 1 . . . . . 104 G C8 . 51697 1 68 . 1 . 1 13 13 G H1' H 1 4.4512 0.0131 . 1 . . . . . 45 G H1' . 51697 1 69 . 1 . 1 13 13 G H2' H 1 4.5600 0.0131 . 1 . . . . . 45 G H2' . 51697 1 70 . 1 . 1 13 13 G H3' H 1 4.3186 0.0131 . 1 . . . . . 45 G H3' . 51697 1 71 . 1 . 1 13 13 G H8 H 1 8.3425 0.0088 . 1 . . . . . 45 G H8 . 51697 1 72 . 1 . 1 13 13 G C8 C 13 138.6954 0.6127 . 1 . . . . . 45 G C8 . 51697 1 73 . 1 . 1 14 14 C H1' H 1 5.6099 0.0131 . 1 . . . . . 46 C H1' . 51697 1 74 . 1 . 1 14 14 C H2' H 1 4.5035 0.0131 . 1 . . . . . 46 C H2' . 51697 1 75 . 1 . 1 14 14 C H3' H 1 4.1680 0.0131 . 1 . . . . . 46 C H3' . 51697 1 76 . 1 . 1 14 14 C H5 H 1 5.3358 0.0210 . 1 . . . . . 46 C H5 . 51697 1 77 . 1 . 1 14 14 C H6 H 1 7.7450 0.0140 . 1 . . . . . 46 C H6 . 51697 1 78 . 1 . 1 14 14 C C6 C 13 141.1675 0.3097 . 1 . . . . . 46 C C6 . 51697 1 79 . 1 . 1 15 15 U H1' H 1 5.5773 0.0131 . 1 . . . . . 47 U H1' . 51697 1 80 . 1 . 1 15 15 U H2' H 1 4.6542 0.0131 . 1 . . . . . 47 U H2' . 51697 1 81 . 1 . 1 15 15 U H3' H 1 4.6751 0.0131 . 1 . . . . . 47 U H3' . 51697 1 82 . 1 . 1 15 15 U H5 H 1 5.5821 0.0210 . 1 . . . . . 47 U H5 . 51697 1 83 . 1 . 1 15 15 U H6 H 1 7.9377 0.0166 . 1 . . . . . 47 U H6 . 51697 1 84 . 1 . 1 15 15 U C6 C 13 141.6665 0.7343 . 1 . . . . . 47 U C6 . 51697 1 85 . 1 . 1 16 16 A H1' H 1 6.0311 0.0131 . 1 . . . . . 48 A H1' . 51697 1 86 . 1 . 1 16 16 A H2 H 1 7.0551 0.0138 . 1 . . . . . 48 A H2 . 51697 1 87 . 1 . 1 16 16 A H2' H 1 4.1509 0.0131 . 1 . . . . . 48 A H2' . 51697 1 88 . 1 . 1 16 16 A H3' H 1 4.7544 0.0131 . 1 . . . . . 48 A H3' . 51697 1 89 . 1 . 1 16 16 A H8 H 1 8.2460 0.0091 . 1 . . . . . 48 A H8 . 51697 1 90 . 1 . 1 16 16 A C2 C 13 153.1510 0.6085 . 1 . . . . . 48 A C2 . 51697 1 91 . 1 . 1 16 16 A C8 C 13 139.4441 0.6894 . 1 . . . . . 48 A C8 . 51697 1 92 . 1 . 1 17 17 U H1' H 1 5.4726 0.0088 . 1 . . . . . 49 U H1' . 51697 1 93 . 1 . 1 17 17 U H2' H 1 4.4752 0.0131 . 1 . . . . . 49 U H2' . 51697 1 94 . 1 . 1 17 17 U H3' H 1 4.4402 0.0131 . 1 . . . . . 49 U H3' . 51697 1 95 . 1 . 1 17 17 U H5 H 1 5.0863 0.0210 . 1 . . . . . 49 U H5 . 51697 1 96 . 1 . 1 17 17 U H6 H 1 7.6618 0.0140 . 1 . . . . . 49 U H6 . 51697 1 97 . 1 . 1 17 17 U C6 C 13 140.9587 0.6728 . 1 . . . . . 49 U C6 . 51697 1 98 . 1 . 1 18 18 G H1' H 1 5.8178 0.0131 . 1 . . . . . 50 G H1' . 51697 1 99 . 1 . 1 18 18 G H2' H 1 4.5139 0.0131 . 1 . . . . . 50 G H2' . 51697 1 100 . 1 . 1 18 18 G H3' H 1 4.5595 0.0131 . 1 . . . . . 50 G H3' . 51697 1 101 . 1 . 1 18 18 G H8 H 1 7.7171 0.0088 . 1 . . . . . 50 G H8 . 51697 1 102 . 1 . 1 18 18 G C8 C 13 136.0917 0.7714 . 1 . . . . . 50 G C8 . 51697 1 103 . 1 . 1 19 19 C H1' H 1 5.8945 0.0131 . 1 . . . . . 51 C H1' . 51697 1 104 . 1 . 1 19 19 C H2' H 1 4.2685 0.0131 . 1 . . . . . 51 C H2' . 51697 1 105 . 1 . 1 19 19 C H3' H 1 4.2942 0.0131 . 1 . . . . . 51 C H3' . 51697 1 106 . 1 . 1 19 19 C H5 H 1 5.2441 0.0210 . 1 . . . . . 51 C H5 . 51697 1 107 . 1 . 1 19 19 C H6 H 1 7.7069 0.0140 . 1 . . . . . 51 C H6 . 51697 1 108 . 1 . 1 19 19 C C6 C 13 141.2305 0.3231 . 1 . . . . . 51 C C6 . 51697 1 109 . 1 . 1 20 20 C H1' H 1 5.6416 0.0131 . 1 . . . . . 52 C H1' . 51697 1 110 . 1 . 1 20 20 C H2' H 1 4.2273 0.0131 . 1 . . . . . 52 C H2' . 51697 1 111 . 1 . 1 20 20 C H3' H 1 4.1539 0.0131 . 1 . . . . . 52 C H3' . 51697 1 112 . 1 . 1 20 20 C H5 H 1 5.5426 0.0210 . 1 . . . . . 52 C H5 . 51697 1 113 . 1 . 1 20 20 C H6 H 1 7.7154 0.0140 . 1 . . . . . 52 C H6 . 51697 1 stop_ save_