data_25291 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25291 _Entry.Title ; RNA duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-20 _Entry.Accession_date 2014-10-20 _Entry.Last_release_date 2015-09-28 _Entry.Original_release_date 2015-09-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Stephen Lynch . R. . 25291 2 Eric Kool . T. . 25291 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25291 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'RNA duplex' . 25291 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25291 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 48 25291 '1H chemical shifts' 77 25291 '31P chemical shifts' 8 25291 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 . . 2015-09-28 . original BMRB . 25291 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MVY 'BMRB Entry Tracking System' 25291 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25291 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25611135 _Citation.Full_citation . _Citation.Title ; Structure and thermodynamics of N6-methyladenosine in RNA: a spring-loaded base modification ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 137 _Citation.Journal_issue 5 _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 2107 _Citation.Page_last 2115 _Citation.Year 2015 _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 Caroline Roost . . . 25291 1 2 Stephen Lynch . R. . 25291 1 3 Pedro Batista . J. . 25291 1 4 Kun Qu . . . 25291 1 5 Howard Chang . Y. . 25291 1 6 Eric Kool . T. . 25291 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25291 _Assembly.ID 1 _Assembly.Name 'RNA duplex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'RNA, chain 1' 1 $RNA A . yes native no no . . . 25291 1 2 'RNA, chain 2' 1 $RNA B . yes native no no . . . 25291 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA _Entity.Sf_category entity _Entity.Sf_framecode RNA _Entity.Entry_ID 25291 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA _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 ; GGACUAGUCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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_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 . 25291 1 2 . G . 25291 1 3 . A . 25291 1 4 . C . 25291 1 5 . U . 25291 1 6 . A . 25291 1 7 . G . 25291 1 8 . U . 25291 1 9 . C . 25291 1 10 . C . 25291 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 25291 1 . G 2 2 25291 1 . A 3 3 25291 1 . C 4 4 25291 1 . U 5 5 25291 1 . A 6 6 25291 1 . G 7 7 25291 1 . U 8 8 25291 1 . C 9 9 25291 1 . C 10 10 25291 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 25291 _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 $RNA . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 25291 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 25291 _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 $RNA . 'chemical synthesis' . . . . . . . . . . . . . . . . 25291 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25291 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RNA 'natural abundance' . . 1 $RNA . . 0.2 . . mM . . . . 25291 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25291 1 3 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 25291 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25291 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25291 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RNA 'natural abundance' . . 1 $RNA . . 0.2 . . mM . . . . 25291 2 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25291 2 3 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 25291 2 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25291 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25291 _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' 100 . mM 25291 1 pH 6.4 . pH 25291 1 pressure 1 . atm 25291 1 temperature 298 . K 25291 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 25291 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25291 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25291 1 processing 25291 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25291 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25291 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25291 2 'data analysis' 25291 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25291 _Software.ID 3 _Software.Name X-PLOR_NIH _Software.Version 2.36 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 25291 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25291 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25291 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25291 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25291 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 25291 1 2 spectrometer_2 Varian INOVA . 500 . . . 25291 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 25291 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25291 1 2 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25291 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25291 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25291 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25291 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25291 1 7 '2D 1H-31P COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25291 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25291 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbon' . . . . ppm 0 external indirect 1.0 . . . . . . . . . 25291 1 H 1 water protons . . . . ppm 4.77 internal direct 1.0 . . . . . . . . . 25291 1 P 31 'phosphoric acid (85%)' phosphorus . . . . ppm 0 external indirect 1.0 . . . . . . . . . 25291 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25291 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 25291 1 3 '2D 1H-13C HSQC' . . . 25291 1 7 '2D 1H-31P COSY' . . . 25291 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 $VNMR . . 25291 1 2 $SPARKY . . 25291 1 3 $X-PLOR_NIH . . 25291 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 C1' C 13 91.48 0.5 . 1 . . . . 1 GUA C1' . 25291 1 2 . 1 1 1 1 G C2' C 13 73.96 0.5 . 1 . . . . 1 GUA C2' . 25291 1 3 . 1 1 1 1 G C3' C 13 72.91 0.5 . 1 . . . . 1 GUA C3' . 25291 1 4 . 1 1 1 1 G C4' C 13 83.42 0.5 . 1 . . . . 1 GUA C4' . 25291 1 5 . 1 1 1 1 G C8 C 13 137.4 0.5 . 1 . . . . 1 GUA C8 . 25291 1 6 . 1 1 1 1 G H1' H 1 5.683 0.005 . 1 . . . . 1 GUA H1' . 25291 1 7 . 1 1 1 1 G H2' H 1 4.832 0.005 . 1 . . . . 1 GUA H2' . 25291 1 8 . 1 1 1 1 G H3' H 1 4.542 0.005 . 1 . . . . 1 GUA H3' . 25291 1 9 . 1 1 1 1 G H4' H 1 4.296 0.005 . 1 . . . . 1 GUA H4' . 25291 1 10 . 1 1 1 1 G H5' H 1 3.986 0.005 . 2 . . . . 1 GUA H5' . 25291 1 11 . 1 1 1 1 G H5'' H 1 3.882 0.005 . 2 . . . . 1 GUA H5'' . 25291 1 12 . 1 1 1 1 G H8 H 1 7.964 0.005 . 1 . . . . 1 GUA H8 . 25291 1 13 . 1 1 2 2 G C1' C 13 91.72 0.5 . 1 . . . . 2 GUA C1' . 25291 1 14 . 1 1 2 2 G C2' C 13 74.34 0.5 . 1 . . . . 2 GUA C2' . 25291 1 15 . 1 1 2 2 G C3' C 13 71.64 0.5 . 1 . . . . 2 GUA C3' . 25291 1 16 . 1 1 2 2 G C8 C 13 135.4 0.5 . 1 . . . . 2 GUA C8 . 25291 1 17 . 1 1 2 2 G H1' H 1 5.854 0.005 . 1 . . . . 2 GUA H1' . 25291 1 18 . 1 1 2 2 G H2' H 1 4.640 0.005 . 1 . . . . 2 GUA H2' . 25291 1 19 . 1 1 2 2 G H3' H 1 4.662 0.005 . 1 . . . . 2 GUA H3' . 25291 1 20 . 1 1 2 2 G H4' H 1 4.530 0.005 . 1 . . . . 2 GUA H4' . 25291 1 21 . 1 1 2 2 G H5' H 1 4.176 0.005 . 1 . . . . 2 GUA H5' . 25291 1 22 . 1 1 2 2 G H1 H 1 12.62 0.005 . 1 . . . . 2 GUA NH . 25291 1 23 . 1 1 2 2 G H8 H 1 7.510 0.005 . 1 . . . . 2 GUA H8 . 25291 1 24 . 1 1 2 2 G P P 31 0.07900 0.05 . 1 . . . . 2 GUA P . 25291 1 25 . 1 1 3 3 A C1' C 13 91.84 0.5 . 1 . . . . 3 ADE C1' . 25291 1 26 . 1 1 3 3 A C2 C 13 152.7 0.5 . 1 . . . . 3 ADE C2 . 25291 1 27 . 1 1 3 3 A C2' C 13 74.44 0.5 . 1 . . . . 3 ADE C2' . 25291 1 28 . 1 1 3 3 A C3' C 13 71.02 0.5 . 1 . . . . 3 ADE C3' . 25291 1 29 . 1 1 3 3 A C8 C 13 137.9 0.5 . 1 . . . . 3 ADE C8 . 25291 1 30 . 1 1 3 3 A H1' H 1 5.985 0.005 . 1 . . . . 3 ADE H1' . 25291 1 31 . 1 1 3 3 A H2 H 1 7.788 0.005 . 1 . . . . 3 ADE H2 . 25291 1 32 . 1 1 3 3 A H2' H 1 4.593 0.005 . 1 . . . . 3 ADE H2' . 25291 1 33 . 1 1 3 3 A H3' H 1 4.616 0.005 . 1 . . . . 3 ADE H3' . 25291 1 34 . 1 1 3 3 A H4' H 1 4.520 0.005 . 1 . . . . 3 ADE H4' . 25291 1 35 . 1 1 3 3 A H5' H 1 4.160 0.005 . 1 . . . . 3 ADE H5' . 25291 1 36 . 1 1 3 3 A H8 H 1 7.860 0.005 . 1 . . . . 3 ADE H8 . 25291 1 37 . 1 1 3 3 A H61 H 1 8.414 0.005 . 1 . . . . 3 ADE NH2A . 25291 1 38 . 1 1 3 3 A H62 H 1 6.968 0.005 . 1 . . . . 3 ADE NH2B . 25291 1 39 . 1 1 3 3 A P P 31 -0.1160 0.05 . 1 . . . . 3 ADE P . 25291 1 40 . 1 1 4 4 C C1' C 13 92.70 0.5 . 1 . . . . 4 CYT C1' . 25291 1 41 . 1 1 4 4 C C2' C 13 74.50 0.5 . 1 . . . . 4 CYT C2' . 25291 1 42 . 1 1 4 4 C C3' C 13 72.30 0.5 . 1 . . . . 4 CYT C3' . 25291 1 43 . 1 1 4 4 C C5 C 13 96.11 0.5 . 1 . . . . 4 CYT C5 . 25291 1 44 . 1 1 4 4 C C6 C 13 139.4 0.5 . 1 . . . . 4 CYT C6 . 25291 1 45 . 1 1 4 4 C H1' H 1 5.370 0.005 . 1 . . . . 4 CYT H1' . 25291 1 46 . 1 1 4 4 C H2' H 1 4.251 0.005 . 1 . . . . 4 CYT H2' . 25291 1 47 . 1 1 4 4 C H3' H 1 4.332 0.005 . 1 . . . . 4 CYT H3' . 25291 1 48 . 1 1 4 4 C H4' H 1 4.417 0.005 . 1 . . . . 4 CYT H4' . 25291 1 49 . 1 1 4 4 C H5 H 1 5.218 0.005 . 1 . . . . 4 CYT H5 . 25291 1 50 . 1 1 4 4 C H5' H 1 4.053 0.005 . 1 . . . . 4 CYT H5' . 25291 1 51 . 1 1 4 4 C H6 H 1 7.455 0.005 . 1 . . . . 4 CYT H6 . 25291 1 52 . 1 1 4 4 C H41 H 1 8.377 0.005 . 1 . . . . 4 CYT NH2A . 25291 1 53 . 1 1 4 4 C H42 H 1 6.962 0.005 . 1 . . . . 4 CYT NH2B . 25291 1 54 . 1 1 4 4 C P P 31 -0.2760 0.05 . 1 . . . . 4 CYT P . 25291 1 55 . 1 1 5 5 U C1' C 13 92.46 0.5 . 1 . . . . 5 URI C1' . 25291 1 56 . 1 1 5 5 U C2' C 13 74.14 0.5 . 1 . . . . 5 URI C2' . 25291 1 57 . 1 1 5 5 U C3' C 13 71.60 0.5 . 1 . . . . 5 URI C3' . 25291 1 58 . 1 1 5 5 U C5 C 13 102.4 0.5 . 1 . . . . 5 URI C5 . 25291 1 59 . 1 1 5 5 U C6 C 13 140.4 0.5 . 1 . . . . 5 URI C6 . 25291 1 60 . 1 1 5 5 U H1' H 1 5.511 0.005 . 1 . . . . 5 URI H1' . 25291 1 61 . 1 1 5 5 U H2' H 1 4.538 0.005 . 1 . . . . 5 URI H2' . 25291 1 62 . 1 1 5 5 U H3' H 1 4.622 0.005 . 1 . . . . 5 URI H3' . 25291 1 63 . 1 1 5 5 U H5 H 1 5.412 0.005 . 1 . . . . 5 URI H5 . 25291 1 64 . 1 1 5 5 U H5' H 1 4.095 0.005 . 1 . . . . 5 URI H5' . 25291 1 65 . 1 1 5 5 U H6 H 1 7.869 0.005 . 1 . . . . 5 URI H6 . 25291 1 66 . 1 1 5 5 U H3 H 1 13.30 0.005 . 1 . . . . 5 URI NH . 25291 1 67 . 1 1 5 5 U P P 31 -0.4370 0.05 . 1 . . . . 5 URI P . 25291 1 68 . 1 1 6 6 A C1' C 13 91.38 0.5 . 1 . . . . 6 ADE C1' . 25291 1 69 . 1 1 6 6 A C2 C 13 151.3 0.5 . 1 . . . . 6 ADE C2 . 25291 1 70 . 1 1 6 6 A C2' C 13 74.58 0.5 . 1 . . . . 6 ADE C2' . 25291 1 71 . 1 1 6 6 A C3' C 13 71.81 0.5 . 1 . . . . 6 ADE C3' . 25291 1 72 . 1 1 6 6 A C8 C 13 138.4 0.5 . 1 . . . . 6 ADE C8 . 25291 1 73 . 1 1 6 6 A H1' H 1 5.973 0.005 . 1 . . . . 6 ADE H1' . 25291 1 74 . 1 1 6 6 A H2 H 1 6.730 0.005 . 1 . . . . 6 ADE H2 . 25291 1 75 . 1 1 6 6 A H2' H 1 4.633 0.005 . 1 . . . . 6 ADE H2' . 25291 1 76 . 1 1 6 6 A H3' H 1 4.743 0.005 . 1 . . . . 6 ADE H3' . 25291 1 77 . 1 1 6 6 A H4' H 1 4.531 0.005 . 1 . . . . 6 ADE H4' . 25291 1 78 . 1 1 6 6 A H5' H 1 4.186 0.005 . 1 . . . . 6 ADE H5' . 25291 1 79 . 1 1 6 6 A H8 H 1 8.132 0.005 . 1 . . . . 6 ADE H8 . 25291 1 80 . 1 1 6 6 A H61 H 1 7.706 0.005 . 1 . . . . 6 ADE NH2A . 25291 1 81 . 1 1 6 6 A P P 31 0.02300 0.05 . 1 . . . . 6 ADE P . 25291 1 82 . 1 1 7 7 G C1' C 13 91.55 0.5 . 1 . . . . 7 GUA C1' . 25291 1 83 . 1 1 7 7 G C2' C 13 74.17 0.5 . 1 . . . . 7 GUA C2' . 25291 1 84 . 1 1 7 7 G C3' C 13 71.12 0.5 . 1 . . . . 7 GUA C3' . 25291 1 85 . 1 1 7 7 G C8 C 13 134.5 0.5 . 1 . . . . 7 GUA C8 . 25291 1 86 . 1 1 7 7 G H1' H 1 5.540 0.005 . 1 . . . . 7 GUA H1' . 25291 1 87 . 1 1 7 7 G H2' H 1 4.322 0.005 . 1 . . . . 7 GUA H2' . 25291 1 88 . 1 1 7 7 G H3' H 1 4.425 0.005 . 1 . . . . 7 GUA H3' . 25291 1 89 . 1 1 7 7 G H4' H 1 4.440 0.005 . 1 . . . . 7 GUA H4' . 25291 1 90 . 1 1 7 7 G H5' H 1 4.072 0.005 . 1 . . . . 7 GUA H5' . 25291 1 91 . 1 1 7 7 G H1 H 1 13.47 0.005 . 1 . . . . 7 GUA NH . 25291 1 92 . 1 1 7 7 G H8 H 1 7.244 0.005 . 1 . . . . 7 GUA H8 . 25291 1 93 . 1 1 8 8 U C1' C 13 92.45 0.5 . 1 . . . . 8 URI C1' . 25291 1 94 . 1 1 8 8 U C2' C 13 74.19 0.5 . 1 . . . . 8 URI C2' . 25291 1 95 . 1 1 8 8 U C3' C 13 71.10 0.5 . 1 . . . . 8 URI C3' . 25291 1 96 . 1 1 8 8 U C5 C 13 101.4 0.5 . 1 . . . . 8 URI C5 . 25291 1 97 . 1 1 8 8 U C6 C 13 140.4 0.5 . 1 . . . . 8 URI C6 . 25291 1 98 . 1 1 8 8 U H1' H 1 5.520 0.005 . 1 . . . . 8 URI H1' . 25291 1 99 . 1 1 8 8 U H2' H 1 4.459 0.005 . 1 . . . . 8 URI H2' . 25291 1 100 . 1 1 8 8 U H3' H 1 4.447 0.005 . 1 . . . . 8 URI H3' . 25291 1 101 . 1 1 8 8 U H5 H 1 5.005 0.005 . 1 . . . . 8 URI H5 . 25291 1 102 . 1 1 8 8 U H5' H 1 4.059 0.005 . 1 . . . . 8 URI H5' . 25291 1 103 . 1 1 8 8 U H6 H 1 7.741 0.005 . 1 . . . . 8 URI H6 . 25291 1 104 . 1 1 8 8 U H3 H 1 14.40 0.005 . 1 . . . . 8 URI NH . 25291 1 105 . 1 1 8 8 U P P 31 -0.7580 0.05 . 1 . . . . 8 URI P . 25291 1 106 . 1 1 9 9 C C1' C 13 93.04 0.5 . 1 . . . . 9 CYT C1' . 25291 1 107 . 1 1 9 9 C C2' C 13 74.59 0.5 . 1 . . . . 9 CYT C2' . 25291 1 108 . 1 1 9 9 C C3' C 13 71.75 0.5 . 1 . . . . 9 CYT C3' . 25291 1 109 . 1 1 9 9 C C5 C 13 96.43 0.5 . 1 . . . . 9 CYT C5 . 25291 1 110 . 1 1 9 9 C C6 C 13 140.3 0.5 . 1 . . . . 9 CYT C6 . 25291 1 111 . 1 1 9 9 C H1' H 1 5.588 0.005 . 1 . . . . 9 CYT H1' . 25291 1 112 . 1 1 9 9 C H2' H 1 4.269 0.005 . 1 . . . . 9 CYT H2' . 25291 1 113 . 1 1 9 9 C H3' H 1 4.443 0.005 . 1 . . . . 9 CYT H3' . 25291 1 114 . 1 1 9 9 C H4' H 1 4.430 0.005 . 1 . . . . 9 CYT H4' . 25291 1 115 . 1 1 9 9 C H5 H 1 5.621 0.005 . 1 . . . . 9 CYT H5 . 25291 1 116 . 1 1 9 9 C H5' H 1 4.059 0.005 . 1 . . . . 9 CYT H5' . 25291 1 117 . 1 1 9 9 C H6 H 1 7.868 0.005 . 1 . . . . 9 CYT H6 . 25291 1 118 . 1 1 9 9 C H41 H 1 8.454 0.005 . 1 . . . . 9 CYT NH2A . 25291 1 119 . 1 1 9 9 C H42 H 1 6.976 0.005 . 1 . . . . 9 CYT NH2B . 25291 1 120 . 1 1 9 9 C P P 31 -0.2580 0.05 . 1 . . . . 9 CYT P . 25291 1 121 . 1 1 10 10 C C1' C 13 91.86 0.5 . 1 . . . . 10 CYT C1' . 25291 1 122 . 1 1 10 10 C C2' C 13 76.35 0.5 . 1 . . . . 10 CYT C2' . 25291 1 123 . 1 1 10 10 C C3' C 13 68.44 0.5 . 1 . . . . 10 CYT C3' . 25291 1 124 . 1 1 10 10 C C5 C 13 97.09 0.5 . 1 . . . . 10 CYT C5 . 25291 1 125 . 1 1 10 10 C C6 C 13 140.3 0.5 . 1 . . . . 10 CYT C6 . 25291 1 126 . 1 1 10 10 C H1' H 1 5.691 0.005 . 1 . . . . 10 CYT H1' . 25291 1 127 . 1 1 10 10 C H2' H 1 4.007 0.005 . 1 . . . . 10 CYT H2' . 25291 1 128 . 1 1 10 10 C H3' H 1 4.155 0.005 . 1 . . . . 10 CYT H3' . 25291 1 129 . 1 1 10 10 C H4' H 1 4.516 0.005 . 1 . . . . 10 CYT H4' . 25291 1 130 . 1 1 10 10 C H5 H 1 5.516 0.005 . 1 . . . . 10 CYT H5 . 25291 1 131 . 1 1 10 10 C H6 H 1 7.663 0.005 . 1 . . . . 10 CYT H6 . 25291 1 132 . 1 1 10 10 C H41 H 1 8.267 0.005 . 1 . . . . 10 CYT NH2A . 25291 1 133 . 1 1 10 10 C P P 31 -0.2230 0.05 . 1 . . . . 10 CYT P . 25291 1 stop_ save_