data_6239 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6239 _Entry.Title ; Chemical shifts assignments for stem-loop VI of the VS ribozyme. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-06-15 _Entry.Accession_date 2004-06-17 _Entry.Last_release_date 2004-09-20 _Entry.Original_release_date 2004-09-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Thorsten Dieckmann . . . 6239 2 Jeremy Flinders . . . 6239 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6239 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 139 6239 '15N chemical shifts' 1 6239 '1H chemical shifts' 183 6239 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 . . 2004-09-20 2004-06-15 original author . 6239 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 6239 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15328609 _Citation.Full_citation . _Citation.Title ; The Solution Structure of the VS Ribozyme Active Site Loop Reveals a Dynamic 'Hotspot' ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 341 _Citation.Journal_issue 4 _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 935 _Citation.Page_last 949 _Citation.Year 2004 _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 Jeremy Flinders . . . 6239 1 2 Thorsten Dieckmann . . . 6239 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'protonated adenine' 6239 1 'rna structure' 6239 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6239 _Assembly.ID 1 _Assembly.Name 'VSVI RNA' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 7000 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6239 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'VSVI RNA' 1 $VSVI_RNA . . . native . . . . . 6239 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'VSVI RNA' abbreviation 6239 1 'VSVI RNA' system 6239 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VSVI_RNA _Entity.Sf_category entity _Entity.Sf_framecode VSVI_RNA _Entity.Entry_ID 6239 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'VSVI RNA' _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 ; GGUGACGCCGUAAGGCGCAG CC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID APP abbreviation 6239 1 'VSVI RNA' common 6239 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 6239 1 2 . G . 6239 1 3 . U . 6239 1 4 . G . 6239 1 5 . A . 6239 1 6 . C . 6239 1 7 . G . 6239 1 8 . C . 6239 1 9 . C . 6239 1 10 . G . 6239 1 11 . U . 6239 1 12 . A . 6239 1 13 . A . 6239 1 14 . G . 6239 1 15 . G . 6239 1 16 . C . 6239 1 17 . G . 6239 1 18 . C . 6239 1 19 . A . 6239 1 20 . G . 6239 1 21 . C . 6239 1 22 . C . 6239 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 6239 1 . G 2 2 6239 1 . U 3 3 6239 1 . G 4 4 6239 1 . A 5 5 6239 1 . C 6 6 6239 1 . G 7 7 6239 1 . C 8 8 6239 1 . C 9 9 6239 1 . G 10 10 6239 1 . U 11 11 6239 1 . A 12 12 6239 1 . A 13 13 6239 1 . G 14 14 6239 1 . G 15 15 6239 1 . C 16 16 6239 1 . G 17 17 6239 1 . C 18 18 6239 1 . A 19 19 6239 1 . G 20 20 6239 1 . C 21 21 6239 1 . C 22 22 6239 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 6239 _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 $VSVI_RNA . 5141 organism . 'Neurospora crassa' 'Neurospora crassa' . . Eukaryota Metazoa Neurospora crassa . . . . . . . . . . . . . . . . . . . . . 6239 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 6239 _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 $VSVI_RNA . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6239 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6239 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'VSVI RNA' . . . 1 $VSVI_RNA . . 1.5 . . mM . . . . 6239 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6239 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'VSVI RNA' '[U-95% 13C; U-95% 15N]' . . 1 $VSVI_RNA . . 1.2 . . mM . . . . 6239 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6239 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'VSVI RNA' '[U-95% 15N]' . . 1 $VSVI_RNA . . 1.5 . . mM . . . . 6239 3 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6239 _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 6.0 0.1 pH 6239 1 temperature 293 0.2 K 6239 1 stop_ save_ ############################ # Computer software used # ############################ save_XWIN-NMR_1 _Software.Sf_category software _Software.Sf_framecode XWIN-NMR_1 _Software.Entry_ID 6239 _Software.ID 1 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker ; Bruker BioSpin Corporation 15 Fortune Drive Manning Road Billerica, MA 01821-3991 ; www.bruker-biospin.de 6239 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Acquisition 6239 1 Processing 6239 1 stop_ save_ save_Sparky_2 _Software.Sf_category software _Software.Sf_framecode Sparky_2 _Software.Entry_ID 6239 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.106 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID UCSF 'University of California, San Francisco San Francisco, CA 94143' www.cgl.ucsf.edu/home/sparky/ 6239 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Analysis (Peak Picking)' 6239 2 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 6239 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equiped with a single-axis cryoprobe.' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6239 _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 Bruker DRX . 600 'Equiped with a single-axis cryoprobe.' . . 6239 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 6239 _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 . . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6239 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6239 _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 DSS protons . . . . ppm 0 external indirect 0.251449530 . . . 1 $citation_1 . . 1 $citation_1 6239 1 H 1 DSS protons . . . . ppm 0 external direct 1.0 . . . 1 $citation_1 . . 1 $citation_1 6239 1 N 15 DSS protons . . . . ppm 0 external indirect 0.101329118 . . . 1 $citation_1 . . 1 $citation_1 6239 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_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_1 _Assigned_chem_shift_list.Entry_ID 6239 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6239 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 88.9 0.1 . 1 . . . . . . . . 6239 1 2 . 1 1 1 1 G C2' C 13 72.9 0.1 . 1 . . . . . . . . 6239 1 3 . 1 1 1 1 G C3' C 13 72.0 0.1 . 1 . . . . . . . . 6239 1 4 . 1 1 1 1 G C4' C 13 80.6 0.1 . 1 . . . . . . . . 6239 1 5 . 1 1 1 1 G C5' C 13 64.4 0.1 . 1 . . . . . . . . 6239 1 6 . 1 1 1 1 G C8 C 13 133.8 0.1 . 1 . . . . . . . . 6239 1 7 . 1 1 1 1 G H1' H 1 5.68 0.02 . 1 . . . . . . . . 6239 1 8 . 1 1 1 1 G H2' H 1 4.80 0.02 . 1 . . . . . . . . 6239 1 9 . 1 1 1 1 G H3' H 1 4.54 0.02 . 1 . . . . . . . . 6239 1 10 . 1 1 1 1 G H4' H 1 4.40 0.02 . 1 . . . . . . . . 6239 1 11 . 1 1 1 1 G H5' H 1 4.11 0.02 . 1 . . . . . . . . 6239 1 12 . 1 1 1 1 G H5'' H 1 4.28 0.02 . 1 . . . . . . . . 6239 1 13 . 1 1 1 1 G H8 H 1 8.01 0.02 . 1 . . . . . . . . 6239 1 14 . 1 1 1 1 G H1 H 1 11.97 0.02 . 1 . . . . . . . . 6239 1 15 . 1 1 2 2 G C1' C 13 89.9 0.1 . 1 . . . . . . . . 6239 1 16 . 1 1 2 2 G C2' C 13 73.2 0.1 . 1 . . . . . . . . 6239 1 17 . 1 1 2 2 G C3' C 13 70.7 0.1 . 1 . . . . . . . . 6239 1 18 . 1 1 2 2 G C4' C 13 79.9 0.1 . 1 . . . . . . . . 6239 1 19 . 1 1 2 2 G C5' C 13 63.8 0.1 . 1 . . . . . . . . 6239 1 20 . 1 1 2 2 G C8 C 13 131.5 0.1 . 1 . . . . . . . . 6239 1 21 . 1 1 2 2 G H1' H 1 5.78 0.02 . 1 . . . . . . . . 6239 1 22 . 1 1 2 2 G H2' H 1 4.57 0.02 . 1 . . . . . . . . 6239 1 23 . 1 1 2 2 G H3' H 1 4.28 0.02 . 1 . . . . . . . . 6239 1 24 . 1 1 2 2 G H4' H 1 4.34 0.02 . 1 . . . . . . . . 6239 1 25 . 1 1 2 2 G H5' H 1 4.07 0.02 . 1 . . . . . . . . 6239 1 26 . 1 1 2 2 G H5'' H 1 4.37 0.02 . 1 . . . . . . . . 6239 1 27 . 1 1 2 2 G H8 H 1 7.35 0.02 . 1 . . . . . . . . 6239 1 28 . 1 1 2 2 G H1 H 1 13.23 0.02 . 1 . . . . . . . . 6239 1 29 . 1 1 3 3 U C1' C 13 91.1 0.1 . 1 . . . . . . . . 6239 1 30 . 1 1 3 3 U C2' C 13 72.5 0.1 . 1 . . . . . . . . 6239 1 31 . 1 1 3 3 U C3' C 13 70.4 0.1 . 1 . . . . . . . . 6239 1 32 . 1 1 3 3 U C4' C 13 80.0 0.1 . 1 . . . . . . . . 6239 1 33 . 1 1 3 3 U C5 C 13 100.7 0.1 . 1 . . . . . . . . 6239 1 34 . 1 1 3 3 U C5' C 13 62.2 0.1 . 1 . . . . . . . . 6239 1 35 . 1 1 3 3 U C6 C 13 134.5 0.1 . 1 . . . . . . . . 6239 1 36 . 1 1 3 3 U H1' H 1 5.26 0.02 . 1 . . . . . . . . 6239 1 37 . 1 1 3 3 U H2' H 1 4.35 0.02 . 1 . . . . . . . . 6239 1 38 . 1 1 3 3 U H3' H 1 4.35 0.02 . 1 . . . . . . . . 6239 1 39 . 1 1 3 3 U H4' H 1 4.26 0.02 . 1 . . . . . . . . 6239 1 40 . 1 1 3 3 U H5 H 1 5.27 0.02 . 1 . . . . . . . . 6239 1 41 . 1 1 3 3 U H5' H 1 3.95 0.02 . 1 . . . . . . . . 6239 1 42 . 1 1 3 3 U H5'' H 1 4.34 0.02 . 1 . . . . . . . . 6239 1 43 . 1 1 3 3 U H6 H 1 7.39 0.02 . 1 . . . . . . . . 6239 1 44 . 1 1 3 3 U H3 H 1 11.32 0.02 . 1 . . . . . . . . 6239 1 45 . 1 1 4 4 G C1' C 13 87.8 0.1 . 1 . . . . . . . . 6239 1 46 . 1 1 4 4 G C2' C 13 73.5 0.1 . 1 . . . . . . . . 6239 1 47 . 1 1 4 4 G C3' C 13 72.6 0.1 . 1 . . . . . . . . 6239 1 48 . 1 1 4 4 G C4' C 13 81.8 0.1 . 1 . . . . . . . . 6239 1 49 . 1 1 4 4 G C5' C 13 63.9 0.1 . 1 . . . . . . . . 6239 1 50 . 1 1 4 4 G C8 C 13 134.9 0.1 . 1 . . . . . . . . 6239 1 51 . 1 1 4 4 G H1' H 1 5.57 0.02 . 1 . . . . . . . . 6239 1 52 . 1 1 4 4 G H2' H 1 4.70 0.02 . 1 . . . . . . . . 6239 1 53 . 1 1 4 4 G H3' H 1 4.33 0.02 . 1 . . . . . . . . 6239 1 54 . 1 1 4 4 G H4' H 1 4.01 0.02 . 1 . . . . . . . . 6239 1 55 . 1 1 4 4 G H5' H 1 3.82 0.02 . 1 . . . . . . . . 6239 1 56 . 1 1 4 4 G H5'' H 1 4.17 0.02 . 1 . . . . . . . . 6239 1 57 . 1 1 4 4 G H8 H 1 7.67 0.02 . 1 . . . . . . . . 6239 1 58 . 1 1 4 4 G H1 H 1 13.06 0.02 . 1 . . . . . . . . 6239 1 59 . 1 1 5 5 A C1' C 13 90.2 0.1 . 1 . . . . . . . . 6239 1 60 . 1 1 5 5 A C2 C 13 141.6 0.1 . 1 . . . . . . . . 6239 1 61 . 1 1 5 5 A C2' C 13 73.3 0.1 . 1 . . . . . . . . 6239 1 62 . 1 1 5 5 A C3' C 13 70.9 0.1 . 1 . . . . . . . . 6239 1 63 . 1 1 5 5 A C4' C 13 80.5 0.1 . 1 . . . . . . . . 6239 1 64 . 1 1 5 5 A C5' C 13 64.7 0.1 . 1 . . . . . . . . 6239 1 65 . 1 1 5 5 A C8 C 13 138.2 0.1 . 1 . . . . . . . . 6239 1 66 . 1 1 5 5 A H1' H 1 5.87 0.02 . 1 . . . . . . . . 6239 1 67 . 1 1 5 5 A H2 H 1 7.66 0.02 . 1 . . . . . . . . 6239 1 68 . 1 1 5 5 A H2' H 1 4.58 0.02 . 1 . . . . . . . . 6239 1 69 . 1 1 5 5 A H3' H 1 4.36 0.02 . 1 . . . . . . . . 6239 1 70 . 1 1 5 5 A H4' H 1 4.47 0.02 . 1 . . . . . . . . 6239 1 71 . 1 1 5 5 A H5' H 1 4.23 0.02 . 1 . . . . . . . . 6239 1 72 . 1 1 5 5 A H5'' H 1 4.36 0.02 . 1 . . . . . . . . 6239 1 73 . 1 1 5 5 A H8 H 1 8.43 0.02 . 1 . . . . . . . . 6239 1 74 . 1 1 5 5 A N1 N 15 151.9 0.1 . 1 . . . . . . . . 6239 1 75 . 1 1 6 6 C C1' C 13 90.0 0.1 . 1 . . . . . . . . 6239 1 76 . 1 1 6 6 C C2' C 13 73.2 0.1 . 1 . . . . . . . . 6239 1 77 . 1 1 6 6 C C3' C 13 69.3 0.1 . 1 . . . . . . . . 6239 1 78 . 1 1 6 6 C C4' C 13 78.9 0.1 . 1 . . . . . . . . 6239 1 79 . 1 1 6 6 C C5 C 13 94.5 0.1 . 1 . . . . . . . . 6239 1 80 . 1 1 6 6 C C5' C 13 61.5 0.1 . 1 . . . . . . . . 6239 1 81 . 1 1 6 6 C C6 C 13 135.0 0.1 . 1 . . . . . . . . 6239 1 82 . 1 1 6 6 C H1' H 1 5.07 0.02 . 1 . . . . . . . . 6239 1 83 . 1 1 6 6 C H2' H 1 4.16 0.02 . 1 . . . . . . . . 6239 1 84 . 1 1 6 6 C H3' H 1 4.35 0.02 . 1 . . . . . . . . 6239 1 85 . 1 1 6 6 C H4' H 1 4.22 0.02 . 1 . . . . . . . . 6239 1 86 . 1 1 6 6 C H5 H 1 5.28 0.02 . 1 . . . . . . . . 6239 1 87 . 1 1 6 6 C H5' H 1 3.96 0.02 . 1 . . . . . . . . 6239 1 88 . 1 1 6 6 C H5'' H 1 4.36 0.02 . 1 . . . . . . . . 6239 1 89 . 1 1 6 6 C H6 H 1 7.50 0.02 . 1 . . . . . . . . 6239 1 90 . 1 1 6 6 C H41 H 1 7.99 0.02 . 1 . . . . . . . . 6239 1 91 . 1 1 6 6 C H42 H 1 6.81 0.02 . 1 . . . . . . . . 6239 1 92 . 1 1 7 7 G C1' C 13 89.5 0.1 . 1 . . . . . . . . 6239 1 93 . 1 1 7 7 G C2' C 13 73.1 0.1 . 1 . . . . . . . . 6239 1 94 . 1 1 7 7 G C3' C 13 70.6 0.1 . 1 . . . . . . . . 6239 1 95 . 1 1 7 7 G C4' C 13 79.7 0.1 . 1 . . . . . . . . 6239 1 96 . 1 1 7 7 G C5' C 13 62.3 0.1 . 1 . . . . . . . . 6239 1 97 . 1 1 7 7 G C8 C 13 130.7 0.1 . 1 . . . . . . . . 6239 1 98 . 1 1 7 7 G H1' H 1 5.53 0.02 . 1 . . . . . . . . 6239 1 99 . 1 1 7 7 G H2' H 1 4.33 0.02 . 1 . . . . . . . . 6239 1 100 . 1 1 7 7 G H3' H 1 4.40 0.02 . 1 . . . . . . . . 6239 1 101 . 1 1 7 7 G H4' H 1 4.29 0.02 . 1 . . . . . . . . 6239 1 102 . 1 1 7 7 G H5' H 1 3.93 0.02 . 1 . . . . . . . . 6239 1 103 . 1 1 7 7 G H5'' H 1 4.32 0.02 . 1 . . . . . . . . 6239 1 104 . 1 1 7 7 G H8 H 1 7.35 0.02 . 1 . . . . . . . . 6239 1 105 . 1 1 7 7 G H1 H 1 12.57 0.02 . 1 . . . . . . . . 6239 1 106 . 1 1 8 8 C C1' C 13 90.8 0.1 . 1 . . . . . . . . 6239 1 107 . 1 1 8 8 C C2' C 13 73.3 0.1 . 1 . . . . . . . . 6239 1 108 . 1 1 8 8 C C3' C 13 70.0 0.1 . 1 . . . . . . . . 6239 1 109 . 1 1 8 8 C C4' C 13 79.3 0.1 . 1 . . . . . . . . 6239 1 110 . 1 1 8 8 C C5 C 13 93.7 0.1 . 1 . . . . . . . . 6239 1 111 . 1 1 8 8 C C5' C 13 62.4 0.1 . 1 . . . . . . . . 6239 1 112 . 1 1 8 8 C C6 C 13 135.6 0.1 . 1 . . . . . . . . 6239 1 113 . 1 1 8 8 C H1' H 1 5.34 0.02 . 1 . . . . . . . . 6239 1 114 . 1 1 8 8 C H2' H 1 4.20 0.02 . 1 . . . . . . . . 6239 1 115 . 1 1 8 8 C H3' H 1 4.28 0.02 . 1 . . . . . . . . 6239 1 116 . 1 1 8 8 C H4' H 1 4.22 0.02 . 1 . . . . . . . . 6239 1 117 . 1 1 8 8 C H5 H 1 5.01 0.02 . 1 . . . . . . . . 6239 1 118 . 1 1 8 8 C H5' H 1 3.91 0.02 . 1 . . . . . . . . 6239 1 119 . 1 1 8 8 C H5'' H 1 4.36 0.02 . 1 . . . . . . . . 6239 1 120 . 1 1 8 8 C H6 H 1 7.48 0.02 . 1 . . . . . . . . 6239 1 121 . 1 1 8 8 C H41 H 1 8.20 0.02 . 1 . . . . . . . . 6239 1 122 . 1 1 8 8 C H42 H 1 6.61 0.02 . 1 . . . . . . . . 6239 1 123 . 1 1 9 9 C C1' C 13 91.2 0.1 . 1 . . . . . . . . 6239 1 124 . 1 1 9 9 C C2' C 13 72.8 0.1 . 1 . . . . . . . . 6239 1 125 . 1 1 9 9 C C3' C 13 70.1 0.1 . 1 . . . . . . . . 6239 1 126 . 1 1 9 9 C C4' C 13 79.5 0.1 . 1 . . . . . . . . 6239 1 127 . 1 1 9 9 C C5 C 13 94.6 0.1 . 1 . . . . . . . . 6239 1 128 . 1 1 9 9 C C5' C 13 63.2 0.1 . 1 . . . . . . . . 6239 1 129 . 1 1 9 9 C C6 C 13 135.6 0.1 . 1 . . . . . . . . 6239 1 130 . 1 1 9 9 C H1' H 1 5.29 0.02 . 1 . . . . . . . . 6239 1 131 . 1 1 9 9 C H2' H 1 4.32 0.02 . 1 . . . . . . . . 6239 1 132 . 1 1 9 9 C H3' H 1 4.20 0.02 . 1 . . . . . . . . 6239 1 133 . 1 1 9 9 C H4' H 1 12.58 0.02 . 1 . . . . . . . . 6239 1 134 . 1 1 9 9 C H5 H 1 5.18 0.02 . 1 . . . . . . . . 6239 1 135 . 1 1 9 9 C H5' H 1 3.92 0.02 . 1 . . . . . . . . 6239 1 136 . 1 1 9 9 C H5'' H 1 4.33 0.02 . 1 . . . . . . . . 6239 1 137 . 1 1 9 9 C H6 H 1 7.33 0.02 . 1 . . . . . . . . 6239 1 138 . 1 1 9 9 C H41 H 1 7.90 0.02 . 1 . . . . . . . . 6239 1 139 . 1 1 9 9 C H42 H 1 6.35 0.02 . 1 . . . . . . . . 6239 1 140 . 1 1 10 10 G C1' C 13 88.1 0.1 . 1 . . . . . . . . 6239 1 141 . 1 1 10 10 G C2' C 13 74.0 0.1 . 1 . . . . . . . . 6239 1 142 . 1 1 10 10 G C3' C 13 72.0 0.1 . 1 . . . . . . . . 6239 1 143 . 1 1 10 10 G C4' C 13 80.0 0.1 . 1 . . . . . . . . 6239 1 144 . 1 1 10 10 G C5' C 13 62.5 0.1 . 1 . . . . . . . . 6239 1 145 . 1 1 10 10 G C8 C 13 131.7 0.1 . 1 . . . . . . . . 6239 1 146 . 1 1 10 10 G H1' H 1 5.44 0.02 . 1 . . . . . . . . 6239 1 147 . 1 1 10 10 G H2' H 1 4.46 0.02 . 1 . . . . . . . . 6239 1 148 . 1 1 10 10 G H3' H 1 4.60 0.02 . 1 . . . . . . . . 6239 1 149 . 1 1 10 10 G H4' H 1 4.26 0.02 . 1 . . . . . . . . 6239 1 150 . 1 1 10 10 G H5' H 1 3.95 0.02 . 1 . . . . . . . . 6239 1 151 . 1 1 10 10 G H5'' H 1 4.27 0.02 . 1 . . . . . . . . 6239 1 152 . 1 1 10 10 G H8 H 1 7.68 0.02 . 1 . . . . . . . . 6239 1 153 . 1 1 10 10 G H1 H 1 10.30 0.02 . 1 . . . . . . . . 6239 1 154 . 1 1 11 11 U C1' C 13 87.9 0.1 . 1 . . . . . . . . 6239 1 155 . 1 1 11 11 U C5 C 13 101.0 0.1 . 1 . . . . . . . . 6239 1 156 . 1 1 11 11 U C6 C 13 138.3 0.1 . 1 . . . . . . . . 6239 1 157 . 1 1 11 11 U H1' H 1 5.58 0.02 . 1 . . . . . . . . 6239 1 158 . 1 1 11 11 U H2' H 1 4.31 0.02 . 1 . . . . . . . . 6239 1 159 . 1 1 11 11 U H5 H 1 5.56 0.02 . 1 . . . . . . . . 6239 1 160 . 1 1 11 11 U H6 H 1 7.71 0.02 . 1 . . . . . . . . 6239 1 161 . 1 1 12 12 A C1' C 13 88.3 0.1 . 1 . . . . . . . . 6239 1 162 . 1 1 12 12 A C2 C 13 148.4 0.1 . 1 . . . . . . . . 6239 1 163 . 1 1 12 12 A C2' C 13 75.1 0.1 . 1 . . . . . . . . 6239 1 164 . 1 1 12 12 A C3' C 13 74.9 0.1 . 1 . . . . . . . . 6239 1 165 . 1 1 12 12 A C4' C 13 81.6 0.1 . 1 . . . . . . . . 6239 1 166 . 1 1 12 12 A C5' C 13 63.9 0.1 . 1 . . . . . . . . 6239 1 167 . 1 1 12 12 A C8 C 13 135.6 0.1 . 1 . . . . . . . . 6239 1 168 . 1 1 12 12 A H1' H 1 5.41 0.02 . 1 . . . . . . . . 6239 1 169 . 1 1 12 12 A H2 H 1 7.80 0.02 . 1 . . . . . . . . 6239 1 170 . 1 1 12 12 A H2' H 1 4.07 0.02 . 1 . . . . . . . . 6239 1 171 . 1 1 12 12 A H3' H 1 4.08 0.02 . 1 . . . . . . . . 6239 1 172 . 1 1 12 12 A H4' H 1 3.93 0.02 . 1 . . . . . . . . 6239 1 173 . 1 1 12 12 A H5' H 1 3.28 0.02 . 1 . . . . . . . . 6239 1 174 . 1 1 12 12 A H5'' H 1 3.62 0.02 . 1 . . . . . . . . 6239 1 175 . 1 1 12 12 A H8 H 1 7.77 0.02 . 1 . . . . . . . . 6239 1 176 . 1 1 13 13 A C1' C 13 89.7 0.1 . 1 . . . . . . . . 6239 1 177 . 1 1 13 13 A C2 C 13 148.3 0.1 . 1 . . . . . . . . 6239 1 178 . 1 1 13 13 A C2' C 13 74.6 0.1 . 1 . . . . . . . . 6239 1 179 . 1 1 13 13 A C3' C 13 73.0 0.1 . 1 . . . . . . . . 6239 1 180 . 1 1 13 13 A C4' C 13 80.5 0.1 . 1 . . . . . . . . 6239 1 181 . 1 1 13 13 A C5' C 13 65.7 0.1 . 1 . . . . . . . . 6239 1 182 . 1 1 13 13 A C8 C 13 137.5 0.1 . 1 . . . . . . . . 6239 1 183 . 1 1 13 13 A H1' H 1 5.96 0.02 . 1 . . . . . . . . 6239 1 184 . 1 1 13 13 A H2 H 1 7.78 0.02 . 1 . . . . . . . . 6239 1 185 . 1 1 13 13 A H2' H 1 4.60 0.02 . 1 . . . . . . . . 6239 1 186 . 1 1 13 13 A H3' H 1 5.45 0.02 . 1 . . . . . . . . 6239 1 187 . 1 1 13 13 A H4' H 1 4.36 0.02 . 1 . . . . . . . . 6239 1 188 . 1 1 13 13 A H5' H 1 4.20 0.02 . 1 . . . . . . . . 6239 1 189 . 1 1 13 13 A H5'' H 1 4.43 0.02 . 1 . . . . . . . . 6239 1 190 . 1 1 13 13 A H8 H 1 8.08 0.02 . 1 . . . . . . . . 6239 1 191 . 1 1 14 14 G C1' C 13 89.1 0.1 . 1 . . . . . . . . 6239 1 192 . 1 1 14 14 G C2' C 13 72.1 0.1 . 1 . . . . . . . . 6239 1 193 . 1 1 14 14 G C3' C 13 72.9 0.1 . 1 . . . . . . . . 6239 1 194 . 1 1 14 14 G C4' C 13 80.1 0.1 . 1 . . . . . . . . 6239 1 195 . 1 1 14 14 G C5' C 13 67.3 0.1 . 1 . . . . . . . . 6239 1 196 . 1 1 14 14 G C8 C 13 132.0 0.1 . 1 . . . . . . . . 6239 1 197 . 1 1 14 14 G H1' H 1 3.78 0.02 . 1 . . . . . . . . 6239 1 198 . 1 1 14 14 G H2' H 1 4.07 0.02 . 1 . . . . . . . . 6239 1 199 . 1 1 14 14 G H3' H 1 4.24 0.02 . 1 . . . . . . . . 6239 1 200 . 1 1 14 14 G H4' H 1 4.20 0.02 . 1 . . . . . . . . 6239 1 201 . 1 1 14 14 G H5' H 1 4.12 0.02 . 1 . . . . . . . . 6239 1 202 . 1 1 14 14 G H5'' H 1 4.23 0.02 . 1 . . . . . . . . 6239 1 203 . 1 1 14 14 G H8 H 1 7.60 0.02 . 1 . . . . . . . . 6239 1 204 . 1 1 14 14 G H1 H 1 12.28 0.02 . 1 . . . . . . . . 6239 1 205 . 1 1 15 15 G C1' C 13 90.0 0.1 . 1 . . . . . . . . 6239 1 206 . 1 1 15 15 G C2' C 13 72.8 0.1 . 1 . . . . . . . . 6239 1 207 . 1 1 15 15 G C3' C 13 70.5 0.1 . 1 . . . . . . . . 6239 1 208 . 1 1 15 15 G C4' C 13 79.0 0.1 . 1 . . . . . . . . 6239 1 209 . 1 1 15 15 G C5' C 13 63.0 0.1 . 1 . . . . . . . . 6239 1 210 . 1 1 15 15 G C8 C 13 130.9 0.1 . 1 . . . . . . . . 6239 1 211 . 1 1 15 15 G H1' H 1 5.58 0.02 . 1 . . . . . . . . 6239 1 212 . 1 1 15 15 G H2' H 1 4.32 0.02 . 1 . . . . . . . . 6239 1 213 . 1 1 15 15 G H3' H 1 4.27 0.02 . 1 . . . . . . . . 6239 1 214 . 1 1 15 15 G H4' H 1 4.19 0.02 . 1 . . . . . . . . 6239 1 215 . 1 1 15 15 G H5' H 1 3.86 0.02 . 1 . . . . . . . . 6239 1 216 . 1 1 15 15 G H5'' H 1 4.28 0.02 . 1 . . . . . . . . 6239 1 217 . 1 1 15 15 G H8 H 1 7.04 0.02 . 1 . . . . . . . . 6239 1 218 . 1 1 15 15 G H1 H 1 12.83 0.02 . 1 . . . . . . . . 6239 1 219 . 1 1 16 16 C C1' C 13 90.5 0.1 . 1 . . . . . . . . 6239 1 220 . 1 1 16 16 C C2' C 13 73.1 0.1 . 1 . . . . . . . . 6239 1 221 . 1 1 16 16 C C3' C 13 70.3 0.1 . 1 . . . . . . . . 6239 1 222 . 1 1 16 16 C C4' C 13 79.2 0.1 . 1 . . . . . . . . 6239 1 223 . 1 1 16 16 C C5 C 13 94.0 0.1 . 1 . . . . . . . . 6239 1 224 . 1 1 16 16 C C5' C 13 62.7 0.1 . 1 . . . . . . . . 6239 1 225 . 1 1 16 16 C C6 C 13 135.1 0.1 . 1 . . . . . . . . 6239 1 226 . 1 1 16 16 C H1' H 1 5.34 0.02 . 1 . . . . . . . . 6239 1 227 . 1 1 16 16 C H2' H 1 4.47 0.02 . 1 . . . . . . . . 6239 1 228 . 1 1 16 16 C H3' H 1 4.27 0.02 . 1 . . . . . . . . 6239 1 229 . 1 1 16 16 C H4' H 1 4.25 0.02 . 1 . . . . . . . . 6239 1 230 . 1 1 16 16 C H5 H 1 5.01 0.02 . 1 . . . . . . . . 6239 1 231 . 1 1 16 16 C H5' H 1 3.90 0.02 . 1 . . . . . . . . 6239 1 232 . 1 1 16 16 C H5'' H 1 4.33 0.02 . 1 . . . . . . . . 6239 1 233 . 1 1 16 16 C H6 H 1 7.37 0.02 . 1 . . . . . . . . 6239 1 234 . 1 1 16 16 C H41 H 1 8.11 0.02 . 1 . . . . . . . . 6239 1 235 . 1 1 16 16 C H42 H 1 6.45 0.02 . 1 . . . . . . . . 6239 1 236 . 1 1 17 17 G C1' C 13 89.9 0.1 . 1 . . . . . . . . 6239 1 237 . 1 1 17 17 G C2' C 13 72.9 0.1 . 1 . . . . . . . . 6239 1 238 . 1 1 17 17 G C3' C 13 71.0 0.1 . 1 . . . . . . . . 6239 1 239 . 1 1 17 17 G C4' C 13 79.4 0.1 . 1 . . . . . . . . 6239 1 240 . 1 1 17 17 G C5' C 13 62.8 0.1 . 1 . . . . . . . . 6239 1 241 . 1 1 17 17 G C8 C 13 131.0 0.1 . 1 . . . . . . . . 6239 1 242 . 1 1 17 17 G H1' H 1 5.55 0.02 . 1 . . . . . . . . 6239 1 243 . 1 1 17 17 G H2' H 1 4.48 0.02 . 1 . . . . . . . . 6239 1 244 . 1 1 17 17 G H3' H 1 4.24 0.02 . 1 . . . . . . . . 6239 1 245 . 1 1 17 17 G H4' H 1 4.29 0.02 . 1 . . . . . . . . 6239 1 246 . 1 1 17 17 G H5' H 1 3.93 0.02 . 1 . . . . . . . . 6239 1 247 . 1 1 17 17 G H5'' H 1 4.36 0.02 . 1 . . . . . . . . 6239 1 248 . 1 1 17 17 G H8 H 1 7.32 0.02 . 1 . . . . . . . . 6239 1 249 . 1 1 17 17 G H1 H 1 12.47 0.02 . 1 . . . . . . . . 6239 1 250 . 1 1 18 18 C C1' C 13 90.2 0.1 . 1 . . . . . . . . 6239 1 251 . 1 1 18 18 C C2' C 13 73.7 0.1 . 1 . . . . . . . . 6239 1 252 . 1 1 18 18 C C3' C 13 70.6 0.1 . 1 . . . . . . . . 6239 1 253 . 1 1 18 18 C C4' C 13 79.9 0.1 . 1 . . . . . . . . 6239 1 254 . 1 1 18 18 C C5 C 13 94.3 0.1 . 1 . . . . . . . . 6239 1 255 . 1 1 18 18 C C5' C 13 62.6 0.1 . 1 . . . . . . . . 6239 1 256 . 1 1 18 18 C C6 C 13 135.9 0.1 . 1 . . . . . . . . 6239 1 257 . 1 1 18 18 C H1' H 1 5.34 0.02 . 1 . . . . . . . . 6239 1 258 . 1 1 18 18 C H2' H 1 4.12 0.02 . 1 . . . . . . . . 6239 1 259 . 1 1 18 18 C H3' H 1 4.40 0.02 . 1 . . . . . . . . 6239 1 260 . 1 1 18 18 C H4' H 1 4.25 0.02 . 1 . . . . . . . . 6239 1 261 . 1 1 18 18 C H5 H 1 5.42 0.02 . 1 . . . . . . . . 6239 1 262 . 1 1 18 18 C H5' H 1 3.94 0.02 . 1 . . . . . . . . 6239 1 263 . 1 1 18 18 C H5'' H 1 4.38 0.02 . 1 . . . . . . . . 6239 1 264 . 1 1 18 18 C H6 H 1 7.65 0.02 . 1 . . . . . . . . 6239 1 265 . 1 1 19 19 A C1' C 13 88.8 0.1 . 1 . . . . . . . . 6239 1 266 . 1 1 19 19 A C2' C 13 72.9 0.1 . 1 . . . . . . . . 6239 1 267 . 1 1 19 19 A C3' C 13 72.6 0.1 . 1 . . . . . . . . 6239 1 268 . 1 1 19 19 A C4' C 13 80.6 0.1 . 1 . . . . . . . . 6239 1 269 . 1 1 19 19 A C5' C 13 65.1 0.1 . 1 . . . . . . . . 6239 1 270 . 1 1 19 19 A C8 C 13 135.6 0.1 . 1 . . . . . . . . 6239 1 271 . 1 1 19 19 A H1' H 1 5.83 0.02 . 1 . . . . . . . . 6239 1 272 . 1 1 19 19 A H2 H 1 7.74 0.02 . 1 . . . . . . . . 6239 1 273 . 1 1 19 19 A H2' H 1 4.68 0.02 . 1 . . . . . . . . 6239 1 274 . 1 1 19 19 A H3' H 1 4.34 0.02 . 1 . . . . . . . . 6239 1 275 . 1 1 19 19 A H4' H 1 4.43 0.02 . 1 . . . . . . . . 6239 1 276 . 1 1 19 19 A H5' H 1 4.02 0.02 . 1 . . . . . . . . 6239 1 277 . 1 1 19 19 A H5'' H 1 4.28 0.02 . 1 . . . . . . . . 6239 1 278 . 1 1 19 19 A H8 H 1 8.02 0.02 . 1 . . . . . . . . 6239 1 279 . 1 1 20 20 G C1' C 13 79.8 0.1 . 1 . . . . . . . . 6239 1 280 . 1 1 20 20 G C2' C 13 72.8 0.1 . 1 . . . . . . . . 6239 1 281 . 1 1 20 20 G C3' C 13 70.8 0.1 . 1 . . . . . . . . 6239 1 282 . 1 1 20 20 G C4' C 13 80.1 0.1 . 1 . . . . . . . . 6239 1 283 . 1 1 20 20 G C5 C 13 94.2 0.1 . 1 . . . . . . . . 6239 1 284 . 1 1 20 20 G C5' C 13 63.4 0.1 . 1 . . . . . . . . 6239 1 285 . 1 1 20 20 G C8 C 13 131.4 0.1 . 1 . . . . . . . . 6239 1 286 . 1 1 20 20 G H1' H 1 5.08 0.02 . 1 . . . . . . . . 6239 1 287 . 1 1 20 20 G H2' H 1 4.34 0.02 . 1 . . . . . . . . 6239 1 288 . 1 1 20 20 G H3' H 1 4.14 0.02 . 1 . . . . . . . . 6239 1 289 . 1 1 20 20 G H4' H 1 4.30 0.02 . 1 . . . . . . . . 6239 1 290 . 1 1 20 20 G H5' H 1 4.02 0.02 . 1 . . . . . . . . 6239 1 291 . 1 1 20 20 G H5'' H 1 4.20 0.02 . 1 . . . . . . . . 6239 1 292 . 1 1 20 20 G H8 H 1 7.22 0.02 . 1 . . . . . . . . 6239 1 293 . 1 1 20 20 G H1 H 1 11.15 0.02 . 1 . . . . . . . . 6239 1 294 . 1 1 21 21 C C1' C 13 90.9 0.1 . 1 . . . . . . . . 6239 1 295 . 1 1 21 21 C C2' C 13 73.4 0.1 . 1 . . . . . . . . 6239 1 296 . 1 1 21 21 C C3' C 13 69.4 0.1 . 1 . . . . . . . . 6239 1 297 . 1 1 21 21 C C4' C 13 78.9 0.1 . 1 . . . . . . . . 6239 1 298 . 1 1 21 21 C C5 C 13 93.9 0.1 . 1 . . . . . . . . 6239 1 299 . 1 1 21 21 C C5' C 13 62.1 0.1 . 1 . . . . . . . . 6239 1 300 . 1 1 21 21 C H1' H 1 5.33 0.02 . 1 . . . . . . . . 6239 1 301 . 1 1 21 21 C H2' H 1 3.99 0.02 . 1 . . . . . . . . 6239 1 302 . 1 1 21 21 C H3' H 1 4.31 0.02 . 1 . . . . . . . . 6239 1 303 . 1 1 21 21 C H4' H 1 4.22 0.02 . 1 . . . . . . . . 6239 1 304 . 1 1 21 21 C H5 H 1 5.16 0.02 . 1 . . . . . . . . 6239 1 305 . 1 1 21 21 C H5' H 1 3.88 0.02 . 1 . . . . . . . . 6239 1 306 . 1 1 21 21 C H5'' H 1 4.33 0.02 . 1 . . . . . . . . 6239 1 307 . 1 1 21 21 C H6 H 1 7.48 0.02 . 1 . . . . . . . . 6239 1 308 . 1 1 21 21 C H41 H 1 8.11 0.02 . 1 . . . . . . . . 6239 1 309 . 1 1 21 21 C H42 H 1 6.73 0.02 . 1 . . . . . . . . 6239 1 310 . 1 1 22 22 C C1' C 13 89.9 0.1 . 1 . . . . . . . . 6239 1 311 . 1 1 22 22 C C2' C 13 75.1 0.1 . 1 . . . . . . . . 6239 1 312 . 1 1 22 22 C C3' C 13 67.6 0.1 . 1 . . . . . . . . 6239 1 313 . 1 1 22 22 C C4' C 13 80.7 0.1 . 1 . . . . . . . . 6239 1 314 . 1 1 22 22 C C5 C 13 94.5 0.1 . 1 . . . . . . . . 6239 1 315 . 1 1 22 22 C C5' C 13 62.2 0.1 . 1 . . . . . . . . 6239 1 316 . 1 1 22 22 C H1' H 1 5.54 0.02 . 1 . . . . . . . . 6239 1 317 . 1 1 22 22 C H2' H 1 3.87 0.02 . 1 . . . . . . . . 6239 1 318 . 1 1 22 22 C H3' H 1 4.02 0.02 . 1 . . . . . . . . 6239 1 319 . 1 1 22 22 C H4' H 1 4.02 0.02 . 1 . . . . . . . . 6239 1 320 . 1 1 22 22 C H5 H 1 5.30 0.02 . 1 . . . . . . . . 6239 1 321 . 1 1 22 22 C H5' H 1 3.86 0.02 . 1 . . . . . . . . 6239 1 322 . 1 1 22 22 C H5'' H 1 4.29 0.02 . 1 . . . . . . . . 6239 1 323 . 1 1 22 22 C H6 H 1 7.51 0.02 . 1 . . . . . . . . 6239 1 stop_ save_