data_17520 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17520 _Entry.Title ; Unmodified_ASL_Tyr ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-10 _Entry.Accession_date 2011-03-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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 Andria Denmon . P. . 17520 2 Jiachen Wang . . . 17520 3 Edward Nikonowicz . P. . 17520 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' . 17520 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Anticodon . 17520 Tyrosyl-tRNA . 17520 unmodified . 17520 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17520 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 116 17520 '15N chemical shifts' 41 17520 '1H chemical shifts' 136 17520 '31P chemical shifts' 16 17520 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 . . 2012-08-21 2011-03-10 update BMRB 'update entry citation' 17520 1 . . 2011-08-02 2011-03-10 original author 'original release' 17520 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17517 'Pseudouridine ASL_Tyr' 17520 BMRB 17572 'i6A37 tyrASL' 17520 BMRB 17573 'Conformation Effects of Base Modification on the Anticodon Stem-loop of Bacillus subtilis tRNATYR' 17520 PDB 2LAC 'BMRB Entry Tracking System' 17520 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17520 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21782828 _Citation.Full_citation . _Citation.Title 'Conformation effects of base modification on the anticodon stem-loop of Bacillus subtilis tRNA(Tyr).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 412 _Citation.Journal_issue 2 _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 285 _Citation.Page_last 303 _Citation.Year 2011 _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 Andria Denmon . P. . 17520 1 2 Jiachen Wang . . . 17520 1 3 Edward Nikonowicz . P. . 17520 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17520 _Assembly.ID 1 _Assembly.Name 'Unmodified ASL_Tyr' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Unmodified ASL_Tyr' 1 $Unmod_tyrASL A . yes native no no . . . 17520 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Unmod_tyrASL _Entity.Sf_category entity _Entity.Sf_framecode Unmod_tyrASL _Entity.Entry_ID 17520 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Unmod_tyrASL _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A-H _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GGGGACUGUAAAUCCCC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _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 . 17520 1 2 . G . 17520 1 3 . G . 17520 1 4 . G . 17520 1 5 . A . 17520 1 6 . C . 17520 1 7 . U . 17520 1 8 . G . 17520 1 9 . U . 17520 1 10 . A . 17520 1 11 . A . 17520 1 12 . A . 17520 1 13 . U . 17520 1 14 . C . 17520 1 15 . C . 17520 1 16 . C . 17520 1 17 . C . 17520 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 17520 1 . G 2 2 17520 1 . G 3 3 17520 1 . G 4 4 17520 1 . A 5 5 17520 1 . C 6 6 17520 1 . U 7 7 17520 1 . G 8 8 17520 1 . U 9 9 17520 1 . A 10 10 17520 1 . A 11 11 17520 1 . A 12 12 17520 1 . U 13 13 17520 1 . C 14 14 17520 1 . C 15 15 17520 1 . C 16 16 17520 1 . C 17 17 17520 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 17520 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Unmod_tyrASL . 1423 organism . 'Bacillus subtilis' 'B. subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . . . . . . . . . 17520 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 17520 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Unmod_tyrASL . 'cell free synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17520 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17520 _Sample.ID 1 _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 Unmod_tyrASL '[U-100% 13C; U-100% 15N]' . . 1 $Unmod_tyrASL . . 2.0 . . mM . . . . 17520 1 2 'potassium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 17520 1 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17520 1 4 EDTA 'natural abundance' . . . . . . 0.02 . . mM . . . . 17520 1 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17520 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 17520 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.3 . pH 17520 1 pressure 1 . atm 17520 1 temperature 298 . K 17520 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17520 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17520 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17520 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17520 _Software.ID 2 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17520 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17520 2 processing 17520 2 stop_ save_ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 17520 _Software.ID 3 _Software.Name InsightII _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 17520 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17520 3 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 17520 _Software.ID 4 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 17520 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17520 4 'peak picking' 17520 4 processing 17520 4 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 17520 _NMR_spectrometer.ID 1 _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 17520 _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 . 500 . . . 17520 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 17520 _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 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17520 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17520 1 3 '2D HCN' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17520 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17520 1 5 '2D 31P-1H' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17520 1 6 '2D HCCH-RELAY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17520 1 7 '2D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17520 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17520 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 17520 _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 water protons . . . . ppm 4.8 internal indirect 0.25144954 . . . . . . . . . 17520 1 H 1 water protons . . . . ppm 4.8 internal direct 1.0 . . . . . . . . . 17520 1 N 15 water protons . . . . ppm 4.8 internal indirect 0.10132900 . . . . . . . . . 17520 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 17520 _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 '3D 1H-13C NOESY' . . . 17520 1 2 '2D 1H-13C HSQC' . . . 17520 1 3 '2D HCN' . . . 17520 1 4 '2D 1H-1H TOCSY' . . . 17520 1 5 '2D 31P-1H' . . . 17520 1 6 '2D HCCH-RELAY' . . . 17520 1 7 '2D HCCH-COSY' . . . 17520 1 8 '2D 1H-1H NOESY' . . . 17520 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H8 H 1 8.02 0.03 . 1 . . . A 1 G H8 . 17520 1 2 . 1 1 2 2 G H1' H 1 5.90 0.03 . 1 . . . A 2 G H1' . 17520 1 3 . 1 1 2 2 G H3' H 1 4.58 0.03 . 1 . . . A 2 G H3' . 17520 1 4 . 1 1 2 2 G H4' H 1 4.50 0.03 . 1 . . . A 2 G H4' . 17520 1 5 . 1 1 2 2 G H5' H 1 4.49 0.03 . . . . . A 2 G H5' . 17520 1 6 . 1 1 2 2 G H5'' H 1 4.19 0.03 . . . . . A 2 G H5'' . 17520 1 7 . 1 1 2 2 G H8 H 1 7.51 0.03 . 1 . . . A 2 G H8 . 17520 1 8 . 1 1 2 2 G HO2' H 1 4.65 0.03 . 1 . . . A 2 G HO2' . 17520 1 9 . 1 1 2 2 G C1' C 13 92.83 0.03 . 1 . . . A 2 G C1' . 17520 1 10 . 1 1 2 2 G C2' C 13 75.68 0.03 . 1 . . . A 2 G C2' . 17520 1 11 . 1 1 2 2 G C3' C 13 72.74 0.03 . 1 . . . A 2 G C3' . 17520 1 12 . 1 1 2 2 G C4' C 13 82.25 0.03 . 1 . . . A 2 G C4' . 17520 1 13 . 1 1 2 2 G C5' C 13 69.60 0.03 . 1 . . . A 2 G C5' . 17520 1 14 . 1 1 2 2 G C8 C 13 136.32 0.03 . 1 . . . A 2 G C8 . 17520 1 15 . 1 1 2 2 G N7 N 15 233.31 0.06 . 1 . . . A 2 G N7 . 17520 1 16 . 1 1 2 2 G N9 N 15 169.81 0.06 . 1 . . . A 2 G N9 . 17520 1 17 . 1 1 2 2 G P P 31 -3.72 0.03 . 1 . . . A 2 G P . 17520 1 18 . 1 1 3 3 G H1' H 1 5.78 0.03 . 1 . . . A 3 G H1' . 17520 1 19 . 1 1 3 3 G H3' H 1 4.48 0.03 . 1 . . . A 3 G H3' . 17520 1 20 . 1 1 3 3 G H4' H 1 4.46 0.03 . 1 . . . A 3 G H4' . 17520 1 21 . 1 1 3 3 G H5' H 1 4.47 0.03 . . . . . A 3 G H5' . 17520 1 22 . 1 1 3 3 G H5'' H 1 4.07 0.03 . . . . . A 3 G H5'' . 17520 1 23 . 1 1 3 3 G H8 H 1 7.19 0.03 . 1 . . . A 3 G H8 . 17520 1 24 . 1 1 3 3 G HO2' H 1 4.64 0.03 . 1 . . . A 3 G HO2' . 17520 1 25 . 1 1 3 3 G C1' C 13 92.87 0.03 . 1 . . . A 3 G C1' . 17520 1 26 . 1 1 3 3 G C2' C 13 75.72 0.03 . 1 . . . A 3 G C2' . 17520 1 27 . 1 1 3 3 G C3' C 13 72.82 0.03 . 1 . . . A 3 G C3' . 17520 1 28 . 1 1 3 3 G C4' C 13 82.03 0.03 . 1 . . . A 3 G C4' . 17520 1 29 . 1 1 3 3 G C5' C 13 65.34 0.03 . 1 . . . A 3 G C5' . 17520 1 30 . 1 1 3 3 G C8 C 13 135.67 0.03 . 1 . . . A 3 G C8 . 17520 1 31 . 1 1 3 3 G N7 N 15 233.96 0.06 . 1 . . . A 3 G N7 . 17520 1 32 . 1 1 3 3 G N9 N 15 169.52 0.06 . 1 . . . A 3 G N9 . 17520 1 33 . 1 1 3 3 G P P 31 -3.56 0.03 . 1 . . . A 3 G P . 17520 1 34 . 1 1 4 4 G H1' H 1 5.74 0.03 . 1 . . . A 4 G H1' . 17520 1 35 . 1 1 4 4 G H3' H 1 4.42 0.03 . 1 . . . A 4 G H3' . 17520 1 36 . 1 1 4 4 G H4' H 1 4.46 0.03 . 1 . . . A 4 G H4' . 17520 1 37 . 1 1 4 4 G H5' H 1 4.39 0.03 . . . . . A 4 G H5' . 17520 1 38 . 1 1 4 4 G H5'' H 1 4.03 0.03 . . . . . A 4 G H5'' . 17520 1 39 . 1 1 4 4 G H8 H 1 7.11 0.03 . 1 . . . A 4 G H8 . 17520 1 40 . 1 1 4 4 G HO2' H 1 4.68 0.03 . 1 . . . A 4 G HO2' . 17520 1 41 . 1 1 4 4 G C1' C 13 93.17 0.03 . 1 . . . A 4 G C1' . 17520 1 42 . 1 1 4 4 G C2' C 13 75.81 0.03 . 1 . . . A 4 G C2' . 17520 1 43 . 1 1 4 4 G C3' C 13 73.08 0.03 . 1 . . . A 4 G C3' . 17520 1 44 . 1 1 4 4 G C4' C 13 82.21 0.03 . 1 . . . A 4 G C4' . 17520 1 45 . 1 1 4 4 G C5' C 13 65.90 0.03 . 1 . . . A 4 G C5' . 17520 1 46 . 1 1 4 4 G C8 C 13 135.83 0.03 . 1 . . . A 4 G C8 . 17520 1 47 . 1 1 4 4 G N7 N 15 234.40 0.06 . 1 . . . A 4 G N7 . 17520 1 48 . 1 1 4 4 G N9 N 15 169.15 0.06 . 1 . . . A 4 G N9 . 17520 1 49 . 1 1 4 4 G P P 31 -3.54 0.03 . 1 . . . A 4 G P . 17520 1 50 . 1 1 5 5 A H1' H 1 5.93 0.03 . 1 . . . A 5 A H1' . 17520 1 51 . 1 1 5 5 A H2 H 1 7.83 0.03 . 1 . . . A 5 A H2 . 17520 1 52 . 1 1 5 5 A H3' H 1 4.44 0.03 . 1 . . . A 5 A H3' . 17520 1 53 . 1 1 5 5 A H4' H 1 4.47 0.03 . 1 . . . A 5 A H4' . 17520 1 54 . 1 1 5 5 A H5' H 1 4.51 0.03 . . . . . A 5 A H5' . 17520 1 55 . 1 1 5 5 A H5'' H 1 4.07 0.03 . . . . . A 5 A H5'' . 17520 1 56 . 1 1 5 5 A H8 H 1 7.58 0.03 . 1 . . . A 5 A H8 . 17520 1 57 . 1 1 5 5 A H61 H 1 7.91 0.03 . . . . . A 5 A H61 . 17520 1 58 . 1 1 5 5 A H62 H 1 6.71 0.03 . . . . . A 5 A H62 . 17520 1 59 . 1 1 5 5 A HO2' H 1 4.63 0.03 . 1 . . . A 5 A HO2' . 17520 1 60 . 1 1 5 5 A C1' C 13 93.57 0.03 . 1 . . . A 5 A C1' . 17520 1 61 . 1 1 5 5 A C2 C 13 152.76 0.03 . 1 . . . A 5 A C2 . 17520 1 62 . 1 1 5 5 A C2' C 13 75.81 0.03 . 1 . . . A 5 A C2' . 17520 1 63 . 1 1 5 5 A C3' C 13 72.56 0.03 . 1 . . . A 5 A C3' . 17520 1 64 . 1 1 5 5 A C4' C 13 82.38 0.03 . 1 . . . A 5 A C4' . 17520 1 65 . 1 1 5 5 A C5' C 13 64.90 0.03 . 1 . . . A 5 A C5' . 17520 1 66 . 1 1 5 5 A C8 C 13 138.93 0.03 . 1 . . . A 5 A C8 . 17520 1 67 . 1 1 5 5 A N1 N 15 222.75 0.06 . 1 . . . A 5 A N1 . 17520 1 68 . 1 1 5 5 A N3 N 15 214.03 0.06 . 1 . . . A 5 A N3 . 17520 1 69 . 1 1 5 5 A N6 N 15 82.19 0.06 . 1 . . . A 5 A N6 . 17520 1 70 . 1 1 5 5 A N7 N 15 231.26 0.06 . 1 . . . A 5 A N7 . 17520 1 71 . 1 1 5 5 A N9 N 15 170.40 0.06 . 1 . . . A 5 A N9 . 17520 1 72 . 1 1 5 5 A P P 31 -3.90 0.03 . 1 . . . A 5 A P . 17520 1 73 . 1 1 6 6 C H1' H 1 5.39 0.03 . 1 . . . A 6 C H1' . 17520 1 74 . 1 1 6 6 C H3' H 1 4.38 0.03 . 1 . . . A 6 C H3' . 17520 1 75 . 1 1 6 6 C H4' H 1 4.32 0.03 . 1 . . . A 6 C H4' . 17520 1 76 . 1 1 6 6 C H5 H 1 5.37 0.03 . 1 . . . A 6 C H5 . 17520 1 77 . 1 1 6 6 C H5' H 1 4.45 0.03 . . . . . A 6 C H5' . 17520 1 78 . 1 1 6 6 C H5'' H 1 4.03 0.03 . . . . . A 6 C H5'' . 17520 1 79 . 1 1 6 6 C H6 H 1 7.58 0.03 . 1 . . . A 6 C H6 . 17520 1 80 . 1 1 6 6 C H41 H 1 7.34 0.03 . . . . . A 6 C H41 . 17520 1 81 . 1 1 6 6 C H42 H 1 6.55 0.03 . . . . . A 6 C H42 . 17520 1 82 . 1 1 6 6 C HO2' H 1 4.10 0.03 . 1 . . . A 6 C HO2' . 17520 1 83 . 1 1 6 6 C C1' C 13 93.52 0.03 . 1 . . . A 6 C C1' . 17520 1 84 . 1 1 6 6 C C2 C 13 159.94 0.03 . 1 . . . A 6 C C2 . 17520 1 85 . 1 1 6 6 C C2' C 13 76.03 0.03 . 1 . . . A 6 C C2' . 17520 1 86 . 1 1 6 6 C C3' C 13 72.52 0.03 . 1 . . . A 6 C C3' . 17520 1 87 . 1 1 6 6 C C4 C 13 167.96 0.03 . 1 . . . A 6 C C4 . 17520 1 88 . 1 1 6 6 C C4' C 13 82.43 0.03 . 1 . . . A 6 C C4' . 17520 1 89 . 1 1 6 6 C C5' C 13 64.29 0.03 . 1 . . . A 6 C C5' . 17520 1 90 . 1 1 6 6 C C6 C 13 140.73 0.03 . 1 . . . A 6 C C6 . 17520 1 91 . 1 1 6 6 C N1 N 15 152.25 0.03 . 1 . . . A 6 C N1 . 17520 1 92 . 1 1 6 6 C N4 N 15 96.88 0.06 . 1 . . . A 6 C N4 . 17520 1 93 . 1 1 6 6 C P P 31 -4.23 0.03 . 1 . . . A 6 C P . 17520 1 94 . 1 1 7 7 U H1' H 1 5.69 0.03 . 1 . . . A 7 U H1' . 17520 1 95 . 1 1 7 7 U H3' H 1 4.41 0.03 . 1 . . . A 7 U H3' . 17520 1 96 . 1 1 7 7 U H4' H 1 4.31 0.03 . 1 . . . A 7 U H4' . 17520 1 97 . 1 1 7 7 U H5 H 1 5.63 0.03 . 1 . . . A 7 U H5 . 17520 1 98 . 1 1 7 7 U H5' H 1 4.28 0.03 . . . . . A 7 U H5' . 17520 1 99 . 1 1 7 7 U H5'' H 1 4.01 0.03 . . . . . A 7 U H5'' . 17520 1 100 . 1 1 7 7 U H6 H 1 7.52 0.03 . 1 . . . A 7 U H6 . 17520 1 101 . 1 1 7 7 U HO2' H 1 4.21 0.03 . 1 . . . A 7 U HO2' . 17520 1 102 . 1 1 7 7 U C1' C 13 92.26 0.03 . 1 . . . A 7 U C1' . 17520 1 103 . 1 1 7 7 U C2 C 13 154.60 0.03 . 1 . . . A 7 U C2 . 17520 1 104 . 1 1 7 7 U C2' C 13 75.90 0.03 . 1 . . . A 7 U C2' . 17520 1 105 . 1 1 7 7 U C3' C 13 74.74 0.03 . 1 . . . A 7 U C3' . 17520 1 106 . 1 1 7 7 U C4 C 13 167.96 0.03 . 1 . . . A 7 U C4 . 17520 1 107 . 1 1 7 7 U C4' C 13 83.73 0.03 . 1 . . . A 7 U C4' . 17520 1 108 . 1 1 7 7 U C5 C 13 83.51 0.03 . 1 . . . A 7 U C5 . 17520 1 109 . 1 1 7 7 U C5' C 13 66.34 0.03 . 1 . . . A 7 U C5' . 17520 1 110 . 1 1 7 7 U C6 C 13 141.87 0.03 . 1 . . . A 7 U C6 . 17520 1 111 . 1 1 7 7 U N1 N 15 144.62 0.06 . 1 . . . A 7 U N1 . 17520 1 112 . 1 1 7 7 U P P 31 -3.95 0.03 . 1 . . . A 7 U P . 17520 1 113 . 1 1 8 8 G H1' H 1 5.61 0.03 . 1 . . . A 8 G H1' . 17520 1 114 . 1 1 8 8 G H3' H 1 4.71 0.03 . 1 . . . A 8 G H3' . 17520 1 115 . 1 1 8 8 G H4' H 1 4.31 0.03 . 1 . . . A 8 G H4' . 17520 1 116 . 1 1 8 8 G H5' H 1 4.11 0.03 . . . . . A 8 G H5' . 17520 1 117 . 1 1 8 8 G H5'' H 1 4.00 0.03 . . . . . A 8 G H5'' . 17520 1 118 . 1 1 8 8 G H8 H 1 7.94 0.03 . 1 . . . A 8 G H8 . 17520 1 119 . 1 1 8 8 G HO2' H 1 4.58 0.03 . 1 . . . A 8 G HO2' . 17520 1 120 . 1 1 8 8 G C1' C 13 88.69 0.03 . 1 . . . A 8 G C1' . 17520 1 121 . 1 1 8 8 G C2' C 13 78.16 0.03 . 1 . . . A 8 G C2' . 17520 1 122 . 1 1 8 8 G C3' C 13 75.09 0.03 . 1 . . . A 8 G C3' . 17520 1 123 . 1 1 8 8 G C4' C 13 85.73 0.03 . 1 . . . A 8 G C4' . 17520 1 124 . 1 1 8 8 G C5' C 13 67.30 0.03 . 1 . . . A 8 G C5' . 17520 1 125 . 1 1 8 8 G C8 C 13 139.63 0.03 . 1 . . . A 8 G C8 . 17520 1 126 . 1 1 8 8 G N1 N 15 166.07 0.06 . 1 . . . A 8 G N1 . 17520 1 127 . 1 1 8 8 G N7 N 15 237.34 0.06 . 1 . . . A 8 G N7 . 17520 1 128 . 1 1 8 8 G P P 31 -3.72 0.03 . 1 . . . A 8 G P . 17520 1 129 . 1 1 9 9 U H1' H 1 5.57 0.03 . 1 . . . A 9 U H1' . 17520 1 130 . 1 1 9 9 U H3' H 1 4.44 0.03 . 1 . . . A 9 U H3' . 17520 1 131 . 1 1 9 9 U H4' H 1 3.90 0.03 . 1 . . . A 9 U H4' . 17520 1 132 . 1 1 9 9 U H5 H 1 5.56 0.03 . 1 . . . A 9 U H5 . 17520 1 133 . 1 1 9 9 U H5' H 1 3.80 0.03 . . . . . A 9 U H5' . 17520 1 134 . 1 1 9 9 U H5'' H 1 3.53 0.03 . . . . . A 9 U H5'' . 17520 1 135 . 1 1 9 9 U H6 H 1 7.49 0.03 . 1 . . . A 9 U H6 . 17520 1 136 . 1 1 9 9 U HO2' H 1 4.08 0.03 . 1 . . . A 9 U HO2' . 17520 1 137 . 1 1 9 9 U C1' C 13 89.17 0.03 . 1 . . . A 9 U C1' . 17520 1 138 . 1 1 9 9 U C2 C 13 155.36 0.03 . 1 . . . A 9 U C2 . 17520 1 139 . 1 1 9 9 U C2' C 13 75.72 0.03 . 1 . . . A 9 U C2' . 17520 1 140 . 1 1 9 9 U C3' C 13 77.59 0.03 . 1 . . . A 9 U C3' . 17520 1 141 . 1 1 9 9 U C4 C 13 168.23 0.03 . 1 . . . A 9 U C4 . 17520 1 142 . 1 1 9 9 U C4' C 13 84.69 0.03 . 1 . . . A 9 U C4' . 17520 1 143 . 1 1 9 9 U C5' C 13 67.82 0.03 . 1 . . . A 9 U C5' . 17520 1 144 . 1 1 9 9 U C6 C 13 143.22 0.03 . 1 . . . A 9 U C6 . 17520 1 145 . 1 1 9 9 U N1 N 15 143.16 0.06 . 1 . . . A 9 U N1 . 17520 1 146 . 1 1 9 9 U P P 31 -3.68 0.03 . 1 . . . A 9 U P . 17520 1 147 . 1 1 10 10 A H1' H 1 5.73 0.03 . 1 . . . A 10 A H1' . 17520 1 148 . 1 1 10 10 A H2 H 1 7.83 0.03 . 1 . . . A 10 A H2 . 17520 1 149 . 1 1 10 10 A H3' H 1 4.73 0.03 . 1 . . . A 10 A H3' . 17520 1 150 . 1 1 10 10 A H4' H 1 4.41 0.03 . 1 . . . A 10 A H4' . 17520 1 151 . 1 1 10 10 A H5' H 1 4.10 0.03 . . . . . A 10 A H5' . 17520 1 152 . 1 1 10 10 A H5'' H 1 3.96 0.03 . . . . . A 10 A H5'' . 17520 1 153 . 1 1 10 10 A H8 H 1 7.98 0.03 . 1 . . . A 10 A H8 . 17520 1 154 . 1 1 10 10 A H61 H 1 6.59 0.03 . . . . . A 10 A H61 . 17520 1 155 . 1 1 10 10 A HO2' H 1 4.67 0.03 . 1 . . . A 10 A HO2' . 17520 1 156 . 1 1 10 10 A C1' C 13 89.95 0.03 . 1 . . . A 10 A C1' . 17520 1 157 . 1 1 10 10 A C2 C 13 154.41 0.03 . 1 . . . A 10 A C2 . 17520 1 158 . 1 1 10 10 A C2' C 13 75.81 0.03 . 1 . . . A 10 A C2' . 17520 1 159 . 1 1 10 10 A C3' C 13 76.77 0.03 . 1 . . . A 10 A C3' . 17520 1 160 . 1 1 10 10 A C4' C 13 84.51 0.03 . 1 . . . A 10 A C4' . 17520 1 161 . 1 1 10 10 A C5' C 13 68.21 0.03 . 1 . . . A 10 A C5' . 17520 1 162 . 1 1 10 10 A C8 C 13 141.31 0.03 . 1 . . . A 10 A C8 . 17520 1 163 . 1 1 10 10 A N1 N 15 224.51 0.06 . 1 . . . A 10 A N1 . 17520 1 164 . 1 1 10 10 A N3 N 15 217.40 0.06 . 1 . . . A 10 A N3 . 17520 1 165 . 1 1 10 10 A N6 N 15 77.82 0.06 . 1 . . . A 10 A N6 . 17520 1 166 . 1 1 10 10 A N7 N 15 231.55 0.06 . 1 . . . A 10 A N7 . 17520 1 167 . 1 1 10 10 A N9 N 15 168.42 0.06 . 1 . . . A 10 A N9 . 17520 1 168 . 1 1 10 10 A P P 31 -3.84 0.03 . 1 . . . A 10 A P . 17520 1 169 . 1 1 11 11 A H1' H 1 5.85 0.03 . 1 . . . A 11 A H1' . 17520 1 170 . 1 1 11 11 A H2 H 1 7.50 0.03 . 1 . . . A 11 A H2 . 17520 1 171 . 1 1 11 11 A H4' H 1 4.62 0.03 . 1 . . . A 11 A H4' . 17520 1 172 . 1 1 11 11 A H5' H 1 4.36 0.03 . . . . . A 11 A H5' . 17520 1 173 . 1 1 11 11 A H5'' H 1 4.31 0.03 . . . . . A 11 A H5'' . 17520 1 174 . 1 1 11 11 A H8 H 1 8.19 0.03 . 1 . . . A 11 A H8 . 17520 1 175 . 1 1 11 11 A H61 H 1 6.95 0.03 . . . . . A 11 A H61 . 17520 1 176 . 1 1 11 11 A C1' C 13 90.35 0.03 . 1 . . . A 11 A C1' . 17520 1 177 . 1 1 11 11 A C2 C 13 153.46 0.03 . 1 . . . A 11 A C2 . 17520 1 178 . 1 1 11 11 A C4' C 13 84.25 0.03 . 1 . . . A 11 A C4' . 17520 1 179 . 1 1 11 11 A C5' C 13 68.08 0.03 . 1 . . . A 11 A C5' . 17520 1 180 . 1 1 11 11 A C8 C 13 141.50 0.03 . 1 . . . A 11 A C8 . 17520 1 181 . 1 1 11 11 A N1 N 15 222.68 0.06 . 1 . . . A 11 A N1 . 17520 1 182 . 1 1 11 11 A N3 N 15 216.01 0.06 . 1 . . . A 11 A N3 . 17520 1 183 . 1 1 11 11 A N6 N 15 80.05 0.06 . 1 . . . A 11 A N6 . 17520 1 184 . 1 1 11 11 A N7 N 15 231.47 0.06 . 1 . . . A 11 A N7 . 17520 1 185 . 1 1 11 11 A N9 N 15 168.34 0.06 . 1 . . . A 11 A N9 . 17520 1 186 . 1 1 11 11 A P P 31 -3.45 0.03 . 1 . . . A 11 A P . 17520 1 187 . 1 1 12 12 A H1' H 1 5.64 0.03 . 1 . . . A 12 A H1' . 17520 1 188 . 1 1 12 12 A H2 H 1 8.22 0.03 . 1 . . . A 12 A H2 . 17520 1 189 . 1 1 12 12 A H3' H 1 4.32 0.03 . 1 . . . A 12 A H3' . 17520 1 190 . 1 1 12 12 A H4' H 1 4.54 0.03 . 1 . . . A 12 A H4' . 17520 1 191 . 1 1 12 12 A H5' H 1 4.36 0.03 . . . . . A 12 A H5' . 17520 1 192 . 1 1 12 12 A H5'' H 1 4.28 0.03 . . . . . A 12 A H5'' . 17520 1 193 . 1 1 12 12 A H8 H 1 8.01 0.03 . 1 . . . A 12 A H8 . 17520 1 194 . 1 1 12 12 A H61 H 1 6.76 0.03 . . . . . A 12 A H61 . 17520 1 195 . 1 1 12 12 A HO2' H 1 4.51 0.03 . 1 . . . A 12 A HO2' . 17520 1 196 . 1 1 12 12 A C1' C 13 93.44 0.03 . 1 . . . A 12 A C1' . 17520 1 197 . 1 1 12 12 A C2 C 13 148.65 0.03 . 1 . . . A 12 A C2 . 17520 1 198 . 1 1 12 12 A C2' C 13 75.68 0.03 . 1 . . . A 12 A C2' . 17520 1 199 . 1 1 12 12 A C3' C 13 73.56 0.03 . 1 . . . A 12 A C3' . 17520 1 200 . 1 1 12 12 A C4' C 13 83.16 0.03 . 1 . . . A 12 A C4' . 17520 1 201 . 1 1 12 12 A C5' C 13 67.47 0.03 . 1 . . . A 12 A C5' . 17520 1 202 . 1 1 12 12 A C8 C 13 141.94 0.03 . 1 . . . A 12 A C8 . 17520 1 203 . 1 1 12 12 A N1 N 15 219.60 0.06 . 1 . . . A 12 A N1 . 17520 1 204 . 1 1 12 12 A N3 N 15 219.60 0.06 . 1 . . . A 12 A N3 . 17520 1 205 . 1 1 12 12 A N6 N 15 80.15 0.06 . 1 . . . A 12 A N6 . 17520 1 206 . 1 1 12 12 A N7 N 15 234.84 0.06 . 1 . . . A 12 A N7 . 17520 1 207 . 1 1 12 12 A N9 N 15 175.60 0.06 . 1 . . . A 12 A N9 . 17520 1 208 . 1 1 12 12 A P P 31 -3.86 0.03 . 1 . . . A 12 A P . 17520 1 209 . 1 1 13 13 U H1' H 1 5.37 0.03 . 1 . . . A 13 U H1' . 17520 1 210 . 1 1 13 13 U H3' H 1 4.39 0.03 . 1 . . . A 13 U H3' . 17520 1 211 . 1 1 13 13 U H4' H 1 4.39 0.03 . 1 . . . A 13 U H4' . 17520 1 212 . 1 1 13 13 U H5 H 1 5.25 0.03 . 1 . . . A 13 U H5 . 17520 1 213 . 1 1 13 13 U H5' H 1 4.49 0.03 . . . . . A 13 U H5' . 17520 1 214 . 1 1 13 13 U H5'' H 1 4.06 0.03 . . . . . A 13 U H5'' . 17520 1 215 . 1 1 13 13 U H6 H 1 7.72 0.03 . 1 . . . A 13 U H6 . 17520 1 216 . 1 1 13 13 U HO2' H 1 4.28 0.03 . 1 . . . A 13 U HO2' . 17520 1 217 . 1 1 13 13 U C1' C 13 93.44 0.03 . 1 . . . A 13 U C1' . 17520 1 218 . 1 1 13 13 U C2 C 13 153.80 0.03 . 1 . . . A 13 U C2 . 17520 1 219 . 1 1 13 13 U C2' C 13 75.09 0.03 . 1 . . . A 13 U C2' . 17520 1 220 . 1 1 13 13 U C3' C 13 72.44 0.03 . 1 . . . A 13 U C3' . 17520 1 221 . 1 1 13 13 U C4 C 13 168.48 0.03 . 1 . . . A 13 U C4 . 17520 1 222 . 1 1 13 13 U C4' C 13 82.18 0.03 . 1 . . . A 13 U C4' . 17520 1 223 . 1 1 13 13 U C5 C 13 80.77 0.03 . 1 . . . A 13 U C5 . 17520 1 224 . 1 1 13 13 U C5' C 13 64.08 0.03 . 1 . . . A 13 U C5' . 17520 1 225 . 1 1 13 13 U C6 C 13 141.31 0.03 . 1 . . . A 13 U C6 . 17520 1 226 . 1 1 13 13 U N1 N 15 146.81 0.06 . 1 . . . A 13 U N1 . 17520 1 227 . 1 1 13 13 U P P 31 -3.79 0.03 . 1 . . . A 13 U P . 17520 1 228 . 1 1 14 14 C H1' H 1 5.57 0.03 . 1 . . . A 14 C H1' . 17520 1 229 . 1 1 14 14 C H3' H 1 4.47 0.03 . 1 . . . A 14 C H3' . 17520 1 230 . 1 1 14 14 C H4' H 1 3.90 0.03 . 1 . . . A 14 C H4' . 17520 1 231 . 1 1 14 14 C H5 H 1 5.41 0.03 . 1 . . . A 14 C H5 . 17520 1 232 . 1 1 14 14 C H5' H 1 4.49 0.03 . . . . . A 14 C H5' . 17520 1 233 . 1 1 14 14 C H5'' H 1 4.05 0.03 . . . . . A 14 C H5'' . 17520 1 234 . 1 1 14 14 C H6 H 1 7.88 0.03 . 1 . . . A 14 C H6 . 17520 1 235 . 1 1 14 14 C H41 H 1 8.40 0.03 . . . . . A 14 C H41 . 17520 1 236 . 1 1 14 14 C H42 H 1 6.99 0.03 . . . . . A 14 C H42 . 17520 1 237 . 1 1 14 14 C HO2' H 1 4.27 0.03 . 1 . . . A 14 C HO2' . 17520 1 238 . 1 1 14 14 C C1' C 13 93.87 0.03 . 1 . . . A 14 C C1' . 17520 1 239 . 1 1 14 14 C C2 C 13 159.66 0.03 . 1 . . . A 14 C C2 . 17520 1 240 . 1 1 14 14 C C2' C 13 75.72 0.03 . 1 . . . A 14 C C2' . 17520 1 241 . 1 1 14 14 C C3' C 13 72.17 0.03 . 1 . . . A 14 C C3' . 17520 1 242 . 1 1 14 14 C C4 C 13 168.27 0.03 . 1 . . . A 14 C C4 . 17520 1 243 . 1 1 14 14 C C4' C 13 84.69 0.03 . 1 . . . A 14 C C4' . 17520 1 244 . 1 1 14 14 C C5' C 13 66.76 0.03 . 1 . . . A 14 C C5' . 17520 1 245 . 1 1 14 14 C C6 C 13 141.19 0.03 . 1 . . . A 14 C C6 . 17520 1 246 . 1 1 14 14 C N1 N 15 151.81 0.06 . 1 . . . A 14 C N1 . 17520 1 247 . 1 1 14 14 C N4 N 15 97.90 0.06 . 1 . . . A 14 C N4 . 17520 1 248 . 1 1 14 14 C P P 31 -4.22 0.03 . 1 . . . A 14 C P . 17520 1 249 . 1 1 15 15 C H1' H 1 5.43 0.03 . 1 . . . A 15 C H1' . 17520 1 250 . 1 1 15 15 C H3' H 1 4.46 0.03 . 1 . . . A 15 C H3' . 17520 1 251 . 1 1 15 15 C H4' H 1 4.38 0.03 . 1 . . . A 15 C H4' . 17520 1 252 . 1 1 15 15 C H5 H 1 5.41 0.03 . 1 . . . A 15 C H5 . 17520 1 253 . 1 1 15 15 C H5' H 1 4.50 0.03 . . . . . A 15 C H5' . 17520 1 254 . 1 1 15 15 C H5'' H 1 4.04 0.03 . . . . . A 15 C H5'' . 17520 1 255 . 1 1 15 15 C H6 H 1 7.79 0.03 . 1 . . . A 15 C H6 . 17520 1 256 . 1 1 15 15 C H41 H 1 8.44 0.03 . . . . . A 15 C H41 . 17520 1 257 . 1 1 15 15 C H42 H 1 6.90 0.03 . . . . . A 15 C H42 . 17520 1 258 . 1 1 15 15 C HO2' H 1 4.34 0.03 . 1 . . . A 15 C HO2' . 17520 1 259 . 1 1 15 15 C C1' C 13 94.13 0.03 . 1 . . . A 15 C C1' . 17520 1 260 . 1 1 15 15 C C2 C 13 159.96 0.03 . 1 . . . A 15 C C2 . 17520 1 261 . 1 1 15 15 C C2' C 13 75.46 0.03 . 1 . . . A 15 C C2' . 17520 1 262 . 1 1 15 15 C C3' C 13 72.17 0.03 . 1 . . . A 15 C C3' . 17520 1 263 . 1 1 15 15 C C4 C 13 168.37 0.03 . 1 . . . A 15 C C4 . 17520 1 264 . 1 1 15 15 C C4' C 13 81.86 0.03 . 1 . . . A 15 C C4' . 17520 1 265 . 1 1 15 15 C C5' C 13 64.51 0.03 . 1 . . . A 15 C C5' . 17520 1 266 . 1 1 15 15 C C6 C 13 141.24 0.03 . 1 . . . A 15 C C6 . 17520 1 267 . 1 1 15 15 C N1 N 15 151.25 0.06 . 1 . . . A 15 C N1 . 17520 1 268 . 1 1 15 15 C N4 N 15 97.40 0.06 . 1 . . . A 15 C N4 . 17520 1 269 . 1 1 15 15 C P P 31 -4.40 0.03 . 1 . . . A 15 C P . 17520 1 270 . 1 1 16 16 C H1' H 1 5.46 0.03 . 1 . . . A 16 C H1' . 17520 1 271 . 1 1 16 16 C H3' H 1 4.48 0.03 . 1 . . . A 16 C H3' . 17520 1 272 . 1 1 16 16 C H4' H 1 4.35 0.03 . 1 . . . A 16 C H4' . 17520 1 273 . 1 1 16 16 C H5 H 1 5.56 0.03 . 1 . . . A 16 C H5 . 17520 1 274 . 1 1 16 16 C H5' H 1 4.54 0.03 . . . . . A 16 C H5' . 17520 1 275 . 1 1 16 16 C H5'' H 1 4.02 0.03 . . . . . A 16 C H5'' . 17520 1 276 . 1 1 16 16 C H6 H 1 7.80 0.03 . 1 . . . A 16 C H6 . 17520 1 277 . 1 1 16 16 C H41 H 1 8.43 0.03 . . . . . A 16 C H41 . 17520 1 278 . 1 1 16 16 C H42 H 1 6.86 0.03 . . . . . A 16 C H42 . 17520 1 279 . 1 1 16 16 C HO2' H 1 4.27 0.03 . 1 . . . A 16 C HO2' . 17520 1 280 . 1 1 16 16 C C1' C 13 94.39 0.03 . 1 . . . A 16 C C1' . 17520 1 281 . 1 1 16 16 C C2 C 13 159.86 0.03 . 1 . . . A 16 C C2 . 17520 1 282 . 1 1 16 16 C C2' C 13 75.57 0.03 . 1 . . . A 16 C C2' . 17520 1 283 . 1 1 16 16 C C3' C 13 71.82 0.03 . 1 . . . A 16 C C3' . 17520 1 284 . 1 1 16 16 C C4 C 13 168.40 0.03 . 1 . . . A 16 C C4 . 17520 1 285 . 1 1 16 16 C C4' C 13 81.99 0.03 . 1 . . . A 16 C C4' . 17520 1 286 . 1 1 16 16 C C5' C 13 64.16 0.03 . 1 . . . A 16 C C5' . 17520 1 287 . 1 1 16 16 C C6 C 13 141.24 0.03 . 1 . . . A 16 C C6 . 17520 1 288 . 1 1 16 16 C N1 N 15 151.14 0.06 . 1 . . . A 16 C N1 . 17520 1 289 . 1 1 16 16 C N4 N 15 97.46 0.06 . 1 . . . A 16 C N4 . 17520 1 290 . 1 1 16 16 C P P 31 -4.31 0.03 . 1 . . . A 16 C P . 17520 1 291 . 1 1 17 17 C H1' H 1 5.71 0.03 . 1 . . . A 17 C H1' . 17520 1 292 . 1 1 17 17 C H3' H 1 4.14 0.03 . 1 . . . A 17 C H3' . 17520 1 293 . 1 1 17 17 C H4' H 1 4.14 0.03 . 1 . . . A 17 C H4' . 17520 1 294 . 1 1 17 17 C H5 H 1 5.42 0.03 . 1 . . . A 17 C H5 . 17520 1 295 . 1 1 17 17 C H5' H 1 4.44 0.03 . . . . . A 17 C H5' . 17520 1 296 . 1 1 17 17 C H5'' H 1 3.99 0.03 . . . . . A 17 C H5'' . 17520 1 297 . 1 1 17 17 C H6 H 1 7.66 0.03 . 1 . . . A 17 C H6 . 17520 1 298 . 1 1 17 17 C HO2' H 1 3.97 0.03 . 1 . . . A 17 C HO2' . 17520 1 299 . 1 1 17 17 C C1' C 13 92.96 0.03 . 1 . . . A 17 C C1' . 17520 1 300 . 1 1 17 17 C C2 C 13 160.78 0.03 . 1 . . . A 17 C C2 . 17520 1 301 . 1 1 17 17 C C2' C 13 77.59 0.03 . 1 . . . A 17 C C2' . 17520 1 302 . 1 1 17 17 C C3' C 13 74.16 0.03 . 1 . . . A 17 C C3' . 17520 1 303 . 1 1 17 17 C C4 C 13 168.69 0.03 . 1 . . . A 17 C C4 . 17520 1 304 . 1 1 17 17 C C4' C 13 83.56 0.03 . 1 . . . A 17 C C4' . 17520 1 305 . 1 1 17 17 C C5' C 13 65.03 0.03 . 1 . . . A 17 C C5' . 17520 1 306 . 1 1 17 17 C C6 C 13 141.61 0.03 . 1 . . . A 17 C C6 . 17520 1 307 . 1 1 17 17 C N1 N 15 152.33 0.06 . 1 . . . A 17 C N1 . 17520 1 308 . 1 1 17 17 C N4 N 15 96.54 0.06 . 1 . . . A 17 C N4 . 17520 1 309 . 1 1 17 17 C P P 31 -4.12 0.03 . 1 . . . A 17 C P . 17520 1 stop_ save_