data_5256 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5256 _Entry.Title ; Solution Structure of the Unmodified Anticodon Stem-loop from E. coli tRNA(Phe) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-01-11 _Entry.Accession_date 2002-01-11 _Entry.Last_release_date 2002-09-10 _Entry.Original_release_date 2002-09-10 _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 J. Cabello-Villegas . . . 5256 2 M. Winkler . E. . 5256 3 E. Nikonowicz . P. . 5256 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5256 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 110 5256 '15N chemical shifts' 16 5256 '31P chemical shifts' 17 5256 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 . . 2002-09-10 2002-01-11 original author . 5256 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5259 'I6A modified anticodon Stem-loop from E. coli tRNA(Phe)' 5256 PDB 1KKA 'BMRB Entry Tracking System' 5256 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5256 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22075324 _Citation.DOI . _Citation.PubMed_ID 12079344 _Citation.Full_citation . _Citation.Title ; Solution Conformations of Unmodified and A(37)N(6)-dimethylallyl Modified Anticodon Stem-loops of Escherichia coli tRNA (Phe) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 319 _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 1015 _Citation.Page_last 1034 _Citation.Year 2002 _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 J. Cabello-Villegas . . . 5256 1 2 M. Winkler . E. . 5256 1 3 E. Nikonowicz . P. . 5256 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID hairpin 5256 1 'RNA stem-loop' 5256 1 'trinucleotide loop' 5256 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ACSL(Phe) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ACSL(Phe) _Assembly.Entry_ID 5256 _Assembly.ID 1 _Assembly.Name 'Anticodon Stem-loop of tRNA(Phe)' _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 . _Assembly.Enzyme_commission_number . _Assembly.Details 'Structure coordinates for only the unmodified RNA hairpin were deposited.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5256 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 'anticodon stem-loop of tRNA(PHE)' 1 $ACSL(Phe) . . . native . . . . . 5256 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1KKA . . . . . . 5256 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID ACSL(Phe) abbreviation 5256 1 'Anticodon Stem-loop of tRNA(Phe)' system 5256 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ACSL(Phe) _Entity.Sf_category entity _Entity.Sf_framecode ACSL(Phe) _Entity.Entry_ID 5256 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'anticodon stem-loop tRNA(Phe)' _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 GGGGAUUGAAAAUCCCC _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ACSL(Phe) abbreviation 5256 1 'anticodon stem-loop tRNA(Phe)' common 5256 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 27 G . 5256 1 2 28 G . 5256 1 3 29 G . 5256 1 4 30 G . 5256 1 5 31 A . 5256 1 6 32 U . 5256 1 7 33 U . 5256 1 8 34 G . 5256 1 9 35 A . 5256 1 10 36 A . 5256 1 11 37 A . 5256 1 12 38 A . 5256 1 13 39 U . 5256 1 14 40 C . 5256 1 15 41 C . 5256 1 16 42 C . 5256 1 17 43 C . 5256 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 5256 1 . G 2 2 5256 1 . G 3 3 5256 1 . G 4 4 5256 1 . A 5 5 5256 1 . U 6 6 5256 1 . U 7 7 5256 1 . G 8 8 5256 1 . A 9 9 5256 1 . A 10 10 5256 1 . A 11 11 5256 1 . A 12 12 5256 1 . U 13 13 5256 1 . C 14 14 5256 1 . C 15 15 5256 1 . C 16 16 5256 1 . C 17 17 5256 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 5256 _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 $ACSL(Phe) . 562 . . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 5256 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 5256 _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 $ACSL(Phe) . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5256 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5256 _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 'anticodon stem-loop tRNA(Phe)' '[U-98% 15N]' . . 1 $ACSL(Phe) . . 2 . . mM . . . . 5256 1 2 NaCl . . . . . . . 10.0 . . mM . . . . 5256 1 3 KPi . . . . . . . 10.0 . . mM . . . . 5256 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5256 _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 'anticodon stem-loop tRNA(Phe)' '[U-95% 13C]' . . 1 $ACSL(Phe) . . . 1.0 2.3 mM . . . . 5256 2 2 NaCl . . . . . . . 10.0 . . mM . . . . 5256 2 3 KPi . . . . . . . 10.0 . . mM . . . . 5256 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5256 _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' 20 . mM 5256 1 pH 6.8 0.1 n/a 5256 1 pressure 1 . atm 5256 1 temperature 285 1 K 5256 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5256 _Sample_condition_list.ID 2 _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' 20 . mM 5256 2 pH 6.8 0.1 n/a 5256 2 pressure 1 . atm 5256 2 temperature 298 1 K 5256 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5256 _Software.ID 1 _Software.Name X-PLOR _Software.Version '3.861 & 3.1' _Software.Details 'Brunger, A.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5256 1 'structure solution' 5256 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5256 _Software.ID 2 _Software.Name FELIX _Software.Version 98 _Software.Details MSI-Biosym loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5256 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5256 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5256 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AMX . 500 . . . 5256 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 5256 _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 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5256 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5256 1 3 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5256 1 4 HNN-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5256 1 5 'P31-1H HetCor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5256 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5256 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5256 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5256 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5256 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNN-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5256 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 'P31-1H HetCor' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5256 _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 TSP 'methyl carbon' . . . . ppm 0.00 external direct 1.0 external cylindrical parallel . . . . . . 5256 1 H 1 H2O protons . . . . ppm 4.760 internal direct 1.0 internal cylindrical parallel . . . . . . 5256 1 N 15 NH4OH nitrogen . . . . ppm 0.00 external direct 1.0 external cylindrical parallel . . . . . . 5256 1 P 31 TMP phosphate . . . . ppm 0.00 external direct 1.0 external cylindrical parallel . . . . . . 5256 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5256 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _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 . . 2 $sample_2 . 5256 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 8.11 0.01 . 1 . . . . . . . . 5256 1 2 . 1 1 1 1 G H1' H 1 5.78 0.01 . 1 . . . . . . . . 5256 1 3 . 1 1 1 1 G H2' H 1 4.87 0.01 . 1 . . . . . . . . 5256 1 4 . 1 1 1 1 G H5' H 1 4.11 0.01 . 2 . . . . . . . . 5256 1 5 . 1 1 1 1 G C8 C 13 139.12 0.05 . 1 . . . . . . . . 5256 1 6 . 1 1 1 1 G C1' C 13 92.34 0.05 . 1 . . . . . . . . 5256 1 7 . 1 1 1 1 G P P 31 -1.09 0.01 . 1 . . . . . . . . 5256 1 8 . 1 1 2 2 G H8 H 1 7.49 0.01 . 1 . . . . . . . . 5256 1 9 . 1 1 2 2 G H1' H 1 5.90 0.01 . 1 . . . . . . . . 5256 1 10 . 1 1 2 2 G H2' H 1 4.64 0.01 . 1 . . . . . . . . 5256 1 11 . 1 1 2 2 G H3' H 1 4.60 0.01 . 1 . . . . . . . . 5256 1 12 . 1 1 2 2 G H4' H 1 4.53 0.01 . 1 . . . . . . . . 5256 1 13 . 1 1 2 2 G H5' H 1 4.52 0.01 . 2 . . . . . . . . 5256 1 14 . 1 1 2 2 G H5'' H 1 4.21 0.01 . 2 . . . . . . . . 5256 1 15 . 1 1 2 2 G C8 C 13 136.64 0.05 . 1 . . . . . . . . 5256 1 16 . 1 1 2 2 G C1' C 13 92.81 0.05 . 1 . . . . . . . . 5256 1 17 . 1 1 2 2 G C2' C 13 75.57 0.05 . 1 . . . . . . . . 5256 1 18 . 1 1 2 2 G C3' C 13 72.74 0.05 . 1 . . . . . . . . 5256 1 19 . 1 1 2 2 G C4' C 13 82.23 0.05 . 1 . . . . . . . . 5256 1 20 . 1 1 2 2 G C5' C 13 65.72 0.05 . 1 . . . . . . . . 5256 1 21 . 1 1 2 2 G P P 31 -3.68 0.01 . 1 . . . . . . . . 5256 1 22 . 1 1 3 3 G H8 H 1 7.19 0.01 . 1 . . . . . . . . 5256 1 23 . 1 1 3 3 G H1' H 1 5.79 0.01 . 1 . . . . . . . . 5256 1 24 . 1 1 3 3 G H2' H 1 4.63 0.01 . 1 . . . . . . . . 5256 1 25 . 1 1 3 3 G H3' H 1 4.50 0.01 . 1 . . . . . . . . 5256 1 26 . 1 1 3 3 G H4' H 1 4.49 0.01 . 1 . . . . . . . . 5256 1 27 . 1 1 3 3 G H5' H 1 4.49 0.01 . 2 . . . . . . . . 5256 1 28 . 1 1 3 3 G H5'' H 1 4.08 0.01 . 2 . . . . . . . . 5256 1 29 . 1 1 3 3 G C8 C 13 135.94 0.05 . 1 . . . . . . . . 5256 1 30 . 1 1 3 3 G C1' C 13 92.87 0.05 . 1 . . . . . . . . 5256 1 31 . 1 1 3 3 G C2' C 13 75.74 0.05 . 1 . . . . . . . . 5256 1 32 . 1 1 3 3 G C3' C 13 72.89 0.05 . 1 . . . . . . . . 5256 1 33 . 1 1 3 3 G C4' C 13 82.09 0.05 . 1 . . . . . . . . 5256 1 34 . 1 1 3 3 G C5' C 13 65.48 0.05 . 1 . . . . . . . . 5256 1 35 . 1 1 3 3 G P P 31 -3.69 0.01 . 1 . . . . . . . . 5256 1 36 . 1 1 4 4 G H8 H 1 7.11 0.01 . 1 . . . . . . . . 5256 1 37 . 1 1 4 4 G H1' H 1 5.73 0.01 . 1 . . . . . . . . 5256 1 38 . 1 1 4 4 G H2' H 1 4.64 0.01 . 1 . . . . . . . . 5256 1 39 . 1 1 4 4 G H3' H 1 4.46 0.01 . 1 . . . . . . . . 5256 1 40 . 1 1 4 4 G H4' H 1 4.50 0.01 . 1 . . . . . . . . 5256 1 41 . 1 1 4 4 G H5' H 1 4.43 0.01 . 2 . . . . . . . . 5256 1 42 . 1 1 4 4 G H5'' H 1 4.05 0.01 . 2 . . . . . . . . 5256 1 43 . 1 1 4 4 G C8 C 13 136.21 0.05 . 1 . . . . . . . . 5256 1 44 . 1 1 4 4 G C1' C 13 93.15 0.05 . 1 . . . . . . . . 5256 1 45 . 1 1 4 4 G C2' C 13 75.58 0.05 . 1 . . . . . . . . 5256 1 46 . 1 1 4 4 G C3' C 13 73.32 0.05 . 1 . . . . . . . . 5256 1 47 . 1 1 4 4 G C4' C 13 82.16 0.05 . 1 . . . . . . . . 5256 1 48 . 1 1 4 4 G C5' C 13 65.80 0.05 . 1 . . . . . . . . 5256 1 49 . 1 1 4 4 G P P 31 -3.66 0.01 . 1 . . . . . . . . 5256 1 50 . 1 1 5 5 A H8 H 1 7.67 0.01 . 1 . . . . . . . . 5256 1 51 . 1 1 5 5 A H2 H 1 7.77 0.01 . 1 . . . . . . . . 5256 1 52 . 1 1 5 5 A H1' H 1 5.96 0.01 . 1 . . . . . . . . 5256 1 53 . 1 1 5 5 A H2' H 1 4.49 0.01 . 1 . . . . . . . . 5256 1 54 . 1 1 5 5 A H3' H 1 4.53 0.01 . 1 . . . . . . . . 5256 1 55 . 1 1 5 5 A H4' H 1 4.52 0.01 . 1 . . . . . . . . 5256 1 56 . 1 1 5 5 A H5' H 1 4.53 0.01 . 2 . . . . . . . . 5256 1 57 . 1 1 5 5 A H5'' H 1 4.09 0.01 . 2 . . . . . . . . 5256 1 58 . 1 1 5 5 A C8 C 13 139.45 0.05 . 1 . . . . . . . . 5256 1 59 . 1 1 5 5 A C2 C 13 153.93 0.05 . 1 . . . . . . . . 5256 1 60 . 1 1 5 5 A C1' C 13 93.33 0.05 . 1 . . . . . . . . 5256 1 61 . 1 1 5 5 A C2' C 13 75.57 0.05 . 1 . . . . . . . . 5256 1 62 . 1 1 5 5 A C3' C 13 72.84 0.05 . 1 . . . . . . . . 5256 1 63 . 1 1 5 5 A C4' C 13 82.28 0.05 . 1 . . . . . . . . 5256 1 64 . 1 1 5 5 A C5' C 13 65.21 0.05 . 1 . . . . . . . . 5256 1 65 . 1 1 5 5 A P P 31 -4.03 0.01 . 1 . . . . . . . . 5256 1 66 . 1 1 6 6 U H6 H 1 7.48 0.01 . 1 . . . . . . . . 5256 1 67 . 1 1 6 6 U H5 H 1 5.00 0.01 . 1 . . . . . . . . 5256 1 68 . 1 1 6 6 U H1' H 1 5.49 0.01 . 1 . . . . . . . . 5256 1 69 . 1 1 6 6 U H2' H 1 4.19 0.01 . 1 . . . . . . . . 5256 1 70 . 1 1 6 6 U H3' H 1 4.36 0.01 . 1 . . . . . . . . 5256 1 71 . 1 1 6 6 U H4' H 1 4.38 0.01 . 1 . . . . . . . . 5256 1 72 . 1 1 6 6 U H5' H 1 4.51 0.01 . 2 . . . . . . . . 5256 1 73 . 1 1 6 6 U H5'' H 1 4.05 0.01 . 2 . . . . . . . . 5256 1 74 . 1 1 6 6 U C6 C 13 141.34 0.05 . 1 . . . . . . . . 5256 1 75 . 1 1 6 6 U C5 C 13 103.09 0.05 . 1 . . . . . . . . 5256 1 76 . 1 1 6 6 U C1' C 13 93.37 0.05 . 1 . . . . . . . . 5256 1 77 . 1 1 6 6 U C2' C 13 75.65 0.05 . 1 . . . . . . . . 5256 1 78 . 1 1 6 6 U C3' C 13 72.61 0.05 . 1 . . . . . . . . 5256 1 79 . 1 1 6 6 U C4' C 13 82.3 0.05 . 1 . . . . . . . . 5256 1 80 . 1 1 6 6 U C5' C 13 64.87 0.05 . 1 . . . . . . . . 5256 1 81 . 1 1 6 6 U P P 31 -4.41 0.01 . 1 . . . . . . . . 5256 1 82 . 1 1 7 7 U H6 H 1 7.54 0.01 . 1 . . . . . . . . 5256 1 83 . 1 1 7 7 U H5 H 1 5.27 0.01 . 1 . . . . . . . . 5256 1 84 . 1 1 7 7 U H1' H 1 5.75 0.01 . 1 . . . . . . . . 5256 1 85 . 1 1 7 7 U H2' H 1 4.31 0.01 . 1 . . . . . . . . 5256 1 86 . 1 1 7 7 U H3' H 1 4.40 0.01 . 1 . . . . . . . . 5256 1 87 . 1 1 7 7 U H4' H 1 4.35 0.01 . 1 . . . . . . . . 5256 1 88 . 1 1 7 7 U H5' H 1 4.39 0.01 . 2 . . . . . . . . 5256 1 89 . 1 1 7 7 U H5'' H 1 4.06 0.01 . 2 . . . . . . . . 5256 1 90 . 1 1 7 7 U C6 C 13 141.56 0.05 . 1 . . . . . . . . 5256 1 91 . 1 1 7 7 U C5 C 13 104.01 0.05 . 1 . . . . . . . . 5256 1 92 . 1 1 7 7 U C1' C 13 92.95 0.05 . 1 . . . . . . . . 5256 1 93 . 1 1 7 7 U C2' C 13 76.12 0.05 . 1 . . . . . . . . 5256 1 94 . 1 1 7 7 U C3' C 13 73.85 0.05 . 1 . . . . . . . . 5256 1 95 . 1 1 7 7 U C4' C 13 83.21 0.05 . 1 . . . . . . . . 5256 1 96 . 1 1 7 7 U C5' C 13 65.96 0.05 . 1 . . . . . . . . 5256 1 97 . 1 1 7 7 U P P 31 -4.04 0.01 . 1 . . . . . . . . 5256 1 98 . 1 1 8 8 G H8 H 1 7.95 0.01 . 1 . . . . . . . . 5256 1 99 . 1 1 8 8 G H1' H 1 5.49 0.01 . 1 . . . . . . . . 5256 1 100 . 1 1 8 8 G H2' H 1 4.71 0.01 . 1 . . . . . . . . 5256 1 101 . 1 1 8 8 G H3' H 1 4.60 0.01 . 1 . . . . . . . . 5256 1 102 . 1 1 8 8 G H4' H 1 4.43 0.01 . 1 . . . . . . . . 5256 1 103 . 1 1 8 8 G H5' H 1 4.17 0.01 . 2 . . . . . . . . 5256 1 104 . 1 1 8 8 G H5'' H 1 4.03 0.01 . 2 . . . . . . . . 5256 1 105 . 1 1 8 8 G C8 C 13 139.41 0.05 . 1 . . . . . . . . 5256 1 106 . 1 1 8 8 G C1' C 13 88.27 0.05 . 1 . . . . . . . . 5256 1 107 . 1 1 8 8 G C2' C 13 74.95 0.05 . 1 . . . . . . . . 5256 1 108 . 1 1 8 8 G C3' C 13 77.74 0.05 . 1 . . . . . . . . 5256 1 109 . 1 1 8 8 G C4' C 13 84.95 0.05 . 1 . . . . . . . . 5256 1 110 . 1 1 8 8 G C5' C 13 67.04 0.05 . 1 . . . . . . . . 5256 1 111 . 1 1 8 8 G P P 31 -4.03 0.01 . 1 . . . . . . . . 5256 1 112 . 1 1 9 9 A H8 H 1 8.10 0.01 . 1 . . . . . . . . 5256 1 113 . 1 1 9 9 A H2 H 1 8.04 0.01 . 1 . . . . . . . . 5256 1 114 . 1 1 9 9 A H1' H 1 5.46 0.01 . 1 . . . . . . . . 5256 1 115 . 1 1 9 9 A H2' H 1 4.35 0.01 . 1 . . . . . . . . 5256 1 116 . 1 1 9 9 A H3' H 1 4.55 0.01 . 1 . . . . . . . . 5256 1 117 . 1 1 9 9 A H4' H 1 3.70 0.01 . 1 . . . . . . . . 5256 1 118 . 1 1 9 9 A H5' H 1 3.79 0.01 . 2 . . . . . . . . 5256 1 119 . 1 1 9 9 A H5'' H 1 3.51 0.01 . 2 . . . . . . . . 5256 1 120 . 1 1 9 9 A C8 C 13 141.96 0.05 . 1 . . . . . . . . 5256 1 121 . 1 1 9 9 A C2 C 13 155.24 0.05 . 1 . . . . . . . . 5256 1 122 . 1 1 9 9 A C1' C 13 88.39 0.05 . 1 . . . . . . . . 5256 1 123 . 1 1 9 9 A C2' C 13 77.31 0.05 . 1 . . . . . . . . 5256 1 124 . 1 1 9 9 A C3' C 13 77.81 0.05 . 1 . . . . . . . . 5256 1 125 . 1 1 9 9 A C4' C 13 84.95 0.05 . 1 . . . . . . . . 5256 1 126 . 1 1 9 9 A C5' C 13 67.72 0.05 . 1 . . . . . . . . 5256 1 127 . 1 1 9 9 A P P 31 -3.37 0.01 . 1 . . . . . . . . 5256 1 128 . 1 1 10 10 A H8 H 1 7.88 0.01 . 1 . . . . . . . . 5256 1 129 . 1 1 10 10 A H2 H 1 7.91 0.01 . 1 . . . . . . . . 5256 1 130 . 1 1 10 10 A H1' H 1 5.68 0.01 . 1 . . . . . . . . 5256 1 131 . 1 1 10 10 A H2' H 1 4.73 0.01 . 1 . . . . . . . . 5256 1 132 . 1 1 10 10 A H3' H 1 4.81 0.01 . 1 . . . . . . . . 5256 1 133 . 1 1 10 10 A H4' H 1 4.46 0.01 . 1 . . . . . . . . 5256 1 134 . 1 1 10 10 A H5' H 1 4.09 0.01 . 2 . . . . . . . . 5256 1 135 . 1 1 10 10 A H5'' H 1 3.97 0.01 . 2 . . . . . . . . 5256 1 136 . 1 1 10 10 A C8 C 13 140.97 0.05 . 1 . . . . . . . . 5256 1 137 . 1 1 10 10 A C2 C 13 155.07 0.05 . 1 . . . . . . . . 5256 1 138 . 1 1 10 10 A C1' C 13 88.90 0.05 . 1 . . . . . . . . 5256 1 139 . 1 1 10 10 A C2' C 13 75.52 0.05 . 1 . . . . . . . . 5256 1 140 . 1 1 10 10 A C3' C 13 77.15 0.05 . 1 . . . . . . . . 5256 1 141 . 1 1 10 10 A C4' C 13 84.78 0.05 . 1 . . . . . . . . 5256 1 142 . 1 1 10 10 A C5' C 13 68.55 0.05 . 1 . . . . . . . . 5256 1 143 . 1 1 10 10 A P P 31 -3.96 0.01 . 1 . . . . . . . . 5256 1 144 . 1 1 11 11 A H8 H 1 8.22 0.01 . 1 . . . . . . . . 5256 1 145 . 1 1 11 11 A H2 H 1 7.19 0.01 . 1 . . . . . . . . 5256 1 146 . 1 1 11 11 A H1' H 1 5.78 0.01 . 1 . . . . . . . . 5256 1 147 . 1 1 11 11 A H2' H 1 4.82 0.01 . 1 . . . . . . . . 5256 1 148 . 1 1 11 11 A H3' H 1 4.66 0.01 . 1 . . . . . . . . 5256 1 149 . 1 1 11 11 A H4' H 1 4.65 0.01 . 1 . . . . . . . . 5256 1 150 . 1 1 11 11 A H5' H 1 4.35 0.01 . 2 . . . . . . . . 5256 1 151 . 1 1 11 11 A C8 C 13 141.50 0.05 . 1 . . . . . . . . 5256 1 152 . 1 1 11 11 A C2 C 13 153.41 0.05 . 1 . . . . . . . . 5256 1 153 . 1 1 11 11 A C1' C 13 89.32 0.05 . 1 . . . . . . . . 5256 1 154 . 1 1 11 11 A C2' C 13 75.30 0.05 . 1 . . . . . . . . 5256 1 155 . 1 1 11 11 A C3' C 13 76.23 0.05 . 1 . . . . . . . . 5256 1 156 . 1 1 11 11 A C4' C 13 84.51 0.05 . 1 . . . . . . . . 5256 1 157 . 1 1 11 11 A C5' C 13 68.94 0.05 . 1 . . . . . . . . 5256 1 158 . 1 1 11 11 A P P 31 -3.43 0.01 . 1 . . . . . . . . 5256 1 159 . 1 1 12 12 A H8 H 1 7.82 0.01 . 1 . . . . . . . . 5256 1 160 . 1 1 12 12 A H2 H 1 7.82 0.01 . 1 . . . . . . . . 5256 1 161 . 1 1 12 12 A H1' H 1 5.76 0.01 . 1 . . . . . . . . 5256 1 162 . 1 1 12 12 A H2' H 1 4.41 0.01 . 1 . . . . . . . . 5256 1 163 . 1 1 12 12 A H3' H 1 4.40 0.01 . 1 . . . . . . . . 5256 1 164 . 1 1 12 12 A H4' H 1 4.59 0.01 . 1 . . . . . . . . 5256 1 165 . 1 1 12 12 A H5' H 1 4.36 0.01 . 2 . . . . . . . . 5256 1 166 . 1 1 12 12 A C8 C 13 139.93 0.05 . 1 . . . . . . . . 5256 1 167 . 1 1 12 12 A C2 C 13 154.06 0.05 . 1 . . . . . . . . 5256 1 168 . 1 1 12 12 A C1' C 13 92.87 0.05 . 1 . . . . . . . . 5256 1 169 . 1 1 12 12 A C2' C 13 75.30 0.05 . 1 . . . . . . . . 5256 1 170 . 1 1 12 12 A C3' C 13 74.08 0.05 . 1 . . . . . . . . 5256 1 171 . 1 1 12 12 A C4' C 13 83.14 0.05 . 1 . . . . . . . . 5256 1 172 . 1 1 12 12 A C5' C 13 68.04 0.05 . 1 . . . . . . . . 5256 1 173 . 1 1 12 12 A P P 31 -3.41 0.01 . 1 . . . . . . . . 5256 1 174 . 1 1 13 13 U H6 H 1 7.68 0.01 . 1 . . . . . . . . 5256 1 175 . 1 1 13 13 U H5 H 1 4.94 0.01 . 1 . . . . . . . . 5256 1 176 . 1 1 13 13 U H1' H 1 5.50 0.01 . 1 . . . . . . . . 5256 1 177 . 1 1 13 13 U H2' H 1 4.31 0.01 . 1 . . . . . . . . 5256 1 178 . 1 1 13 13 U H3' H 1 4.45 0.01 . 1 . . . . . . . . 5256 1 179 . 1 1 13 13 U H4' H 1 4.43 0.01 . 1 . . . . . . . . 5256 1 180 . 1 1 13 13 U H5' H 1 4.52 0.01 . 2 . . . . . . . . 5256 1 181 . 1 1 13 13 U H5'' H 1 4.05 0.01 . 2 . . . . . . . . 5256 1 182 . 1 1 13 13 U C6 C 13 141.81 0.05 . 1 . . . . . . . . 5256 1 183 . 1 1 13 13 U C5 C 13 102.54 0.05 . 1 . . . . . . . . 5256 1 184 . 1 1 13 13 U C1' C 13 93.37 0.05 . 1 . . . . . . . . 5256 1 185 . 1 1 13 13 U C2' C 13 75.52 0.05 . 1 . . . . . . . . 5256 1 186 . 1 1 13 13 U C3' C 13 72.27 0.05 . 1 . . . . . . . . 5256 1 187 . 1 1 13 13 U C4' C 13 82.12 0.05 . 1 . . . . . . . . 5256 1 188 . 1 1 13 13 U C5' C 13 64.39 0.05 . 1 . . . . . . . . 5256 1 189 . 1 1 13 13 U P P 31 -4.63 0.01 . 1 . . . . . . . . 5256 1 190 . 1 1 14 14 C H6 H 1 7.84 0.01 . 1 . . . . . . . . 5256 1 191 . 1 1 14 14 C H5 H 1 5.54 0.01 . 1 . . . . . . . . 5256 1 192 . 1 1 14 14 C H1' H 1 5.56 0.01 . 1 . . . . . . . . 5256 1 193 . 1 1 14 14 C H2' H 1 4.29 0.01 . 1 . . . . . . . . 5256 1 194 . 1 1 14 14 C H3' H 1 4.47 0.01 . 1 . . . . . . . . 5256 1 195 . 1 1 14 14 C H4' H 1 4.44 0.01 . 1 . . . . . . . . 5256 1 196 . 1 1 14 14 C H5' H 1 4.50 0.01 . 2 . . . . . . . . 5256 1 197 . 1 1 14 14 C H5'' H 1 4.07 0.01 . 2 . . . . . . . . 5256 1 198 . 1 1 14 14 C C6 C 13 141.71 0.05 . 1 . . . . . . . . 5256 1 199 . 1 1 14 14 C C5 C 13 97.39 0.05 . 1 . . . . . . . . 5256 1 200 . 1 1 14 14 C C1' C 13 93.86 0.05 . 1 . . . . . . . . 5256 1 201 . 1 1 14 14 C C2' C 13 75.59 0.05 . 1 . . . . . . . . 5256 1 202 . 1 1 14 14 C C3' C 13 72.47 0.05 . 1 . . . . . . . . 5256 1 203 . 1 1 14 14 C C4' C 13 81.89 0.05 . 1 . . . . . . . . 5256 1 204 . 1 1 14 14 C C5' C 13 64.83 0.05 . 1 . . . . . . . . 5256 1 205 . 1 1 14 14 C P P 31 -4.33 0.01 . 1 . . . . . . . . 5256 1 206 . 1 1 15 15 C H6 H 1 7.78 0.01 . 1 . . . . . . . . 5256 1 207 . 1 1 15 15 C H5 H 1 5.45 0.01 . 1 . . . . . . . . 5256 1 208 . 1 1 15 15 C H1' H 1 5.43 0.01 . 1 . . . . . . . . 5256 1 209 . 1 1 15 15 C H2' H 1 4.35 0.01 . 1 . . . . . . . . 5256 1 210 . 1 1 15 15 C H3' H 1 4.47 0.01 . 1 . . . . . . . . 5256 1 211 . 1 1 15 15 C H4' H 1 4.41 0.01 . 1 . . . . . . . . 5256 1 212 . 1 1 15 15 C H5' H 1 4.54 0.01 . 2 . . . . . . . . 5256 1 213 . 1 1 15 15 C H5'' H 1 4.06 0.01 . 2 . . . . . . . . 5256 1 214 . 1 1 15 15 C C6 C 13 141.5 0.05 . 1 . . . . . . . . 5256 1 215 . 1 1 15 15 C C5 C 13 97.41 0.05 . 1 . . . . . . . . 5256 1 216 . 1 1 15 15 C C1' C 13 94.05 0.05 . 1 . . . . . . . . 5256 1 217 . 1 1 15 15 C C2' C 13 75.36 0.05 . 1 . . . . . . . . 5256 1 218 . 1 1 15 15 C C3' C 13 72.28 0.05 . 1 . . . . . . . . 5256 1 219 . 1 1 15 15 C C4' C 13 81.95 0.05 . 1 . . . . . . . . 5256 1 220 . 1 1 15 15 C C5' C 13 64.54 0.05 . 1 . . . . . . . . 5256 1 221 . 1 1 15 15 C P P 31 -4.45 0.01 . 1 . . . . . . . . 5256 1 222 . 1 1 16 16 C H6 H 1 7.78 0.01 . 1 . . . . . . . . 5256 1 223 . 1 1 16 16 C H5 H 1 5.45 0.01 . 1 . . . . . . . . 5256 1 224 . 1 1 16 16 C H1' H 1 5.46 0.01 . 1 . . . . . . . . 5256 1 225 . 1 1 16 16 C H2' H 1 4.25 0.01 . 1 . . . . . . . . 5256 1 226 . 1 1 16 16 C H3' H 1 4.48 0.01 . 1 . . . . . . . . 5256 1 227 . 1 1 16 16 C H4' H 1 4.40 0.01 . 1 . . . . . . . . 5256 1 228 . 1 1 16 16 C H5' H 1 4.53 0.01 . 2 . . . . . . . . 5256 1 229 . 1 1 16 16 C H5'' H 1 4.04 0.01 . 2 . . . . . . . . 5256 1 230 . 1 1 16 16 C C6 C 13 141.5 0.05 . 1 . . . . . . . . 5256 1 231 . 1 1 16 16 C C5 C 13 97.41 0.05 . 1 . . . . . . . . 5256 1 232 . 1 1 16 16 C C1' C 13 94.21 0.05 . 1 . . . . . . . . 5256 1 233 . 1 1 16 16 C C2' C 13 75.46 0.05 . 1 . . . . . . . . 5256 1 234 . 1 1 16 16 C C3' C 13 72.09 0.05 . 1 . . . . . . . . 5256 1 235 . 1 1 16 16 C C4' C 13 82.2 0.05 . 1 . . . . . . . . 5256 1 236 . 1 1 16 16 C C5' C 13 64.61 0.05 . 1 . . . . . . . . 5256 1 237 . 1 1 16 16 C P P 31 -4.45 0.01 . 1 . . . . . . . . 5256 1 238 . 1 1 17 17 C H6 H 1 7.66 0.01 . 1 . . . . . . . . 5256 1 239 . 1 1 17 17 C H5 H 1 5.46 0.01 . 1 . . . . . . . . 5256 1 240 . 1 1 17 17 C H1' H 1 5.71 0.01 . 1 . . . . . . . . 5256 1 241 . 1 1 17 17 C H2' H 1 3.98 0.01 . 1 . . . . . . . . 5256 1 242 . 1 1 17 17 C H3' H 1 4.17 0.01 . 1 . . . . . . . . 5256 1 243 . 1 1 17 17 C H4' H 1 4.17 0.01 . 1 . . . . . . . . 5256 1 244 . 1 1 17 17 C H5' H 1 4.47 0.01 . 2 . . . . . . . . 5256 1 245 . 1 1 17 17 C H5'' H 1 4.01 0.01 . 2 . . . . . . . . 5256 1 246 . 1 1 17 17 C C6 C 13 141.81 0.05 . 1 . . . . . . . . 5256 1 247 . 1 1 17 17 C C5 C 13 97.92 0.05 . 1 . . . . . . . . 5256 1 248 . 1 1 17 17 C C1' C 13 92.87 0.05 . 1 . . . . . . . . 5256 1 249 . 1 1 17 17 C C2' C 13 77.43 0.05 . 1 . . . . . . . . 5256 1 250 . 1 1 17 17 C C3' C 13 69.77 0.05 . 1 . . . . . . . . 5256 1 251 . 1 1 17 17 C C4' C 13 83.72 0.05 . 1 . . . . . . . . 5256 1 252 . 1 1 17 17 C C5' C 13 65.43 0.05 . 1 . . . . . . . . 5256 1 253 . 1 1 17 17 C P P 31 -4.24 0.01 . 1 . . . . . . . . 5256 1 stop_ save_ save_chemical_shift_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_2 _Assigned_chem_shift_list.Entry_ID 5256 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 5256 2 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 H1 H 1 12.53 0.01 . 1 . . . . . . . . 5256 2 2 . 1 1 1 1 G N1 N 15 144.79 0.03 . 1 . . . . . . . . 5256 2 3 . 1 1 2 2 G H1 H 1 12.71 0.01 . 1 . . . . . . . . 5256 2 4 . 1 1 2 2 G N1 N 15 144.62 0.03 . 1 . . . . . . . . 5256 2 5 . 1 1 3 3 G H1 H 1 12.54 0.01 . 1 . . . . . . . . 5256 2 6 . 1 1 3 3 G N1 N 15 144.70 0.03 . 1 . . . . . . . . 5256 2 7 . 1 1 4 4 G H1 H 1 12.28 0.01 . 1 . . . . . . . . 5256 2 8 . 1 1 4 4 G N1 N 15 144.28 0.03 . 1 . . . . . . . . 5256 2 9 . 1 1 5 5 A H2 H 1 6.51 0.01 . 1 . . . . . . . . 5256 2 10 . 1 1 5 5 A H61 H 1 7.93 0.01 . 1 . . . . . . . . 5256 2 11 . 1 1 5 5 A N6 N 15 80.64 0.03 . 1 . . . . . . . . 5256 2 12 . 1 1 6 6 U H3 H 1 13.59 0.01 . 1 . . . . . . . . 5256 2 13 . 1 1 6 6 U N3 N 15 158.32 0.03 . 1 . . . . . . . . 5256 2 14 . 1 1 7 7 U H3 H 1 13.23 0.01 . 1 . . . . . . . . 5256 2 15 . 1 1 7 7 U N3 N 15 158.47 0.03 . 1 . . . . . . . . 5256 2 16 . 1 1 8 8 G H1 H 1 10.55 0.01 . 1 . . . . . . . . 5256 2 17 . 1 1 8 8 G N1 N 15 143.30 0.03 . 1 . . . . . . . . 5256 2 18 . 1 1 8 8 G H21 H 1 6.28 0.01 . 1 . . . . . . . . 5256 2 19 . 1 1 8 8 G N2 N 15 71.97 0.03 . 1 . . . . . . . . 5256 2 20 . 1 1 9 9 A H61 H 1 6.43 0.01 . 1 . . . . . . . . 5256 2 21 . 1 1 9 9 A N6 N 15 75.52 0.03 . 1 . . . . . . . . 5256 2 22 . 1 1 10 10 A H61 H 1 6.43 0.01 . 1 . . . . . . . . 5256 2 23 . 1 1 10 10 A N6 N 15 75.52 0.03 . 1 . . . . . . . . 5256 2 24 . 1 1 13 13 U H3 H 1 14.08 0.01 . 1 . . . . . . . . 5256 2 25 . 1 1 13 13 U N3 N 15 159.53 0.03 . 1 . . . . . . . . 5256 2 26 . 1 1 14 14 C H41 H 1 6.93 0.01 . 1 . . . . . . . . 5256 2 27 . 1 1 14 14 C H6 H 1 8.44 0.01 . 1 . . . . . . . . 5256 2 28 . 1 1 14 14 C N4 N 15 95.52 0.03 . 1 . . . . . . . . 5256 2 29 . 1 1 15 15 C H41 H 1 6.89 0.01 . 1 . . . . . . . . 5256 2 30 . 1 1 15 15 C H6 H 1 8.46 0.01 . 1 . . . . . . . . 5256 2 31 . 1 1 15 15 C N4 N 15 95.27 0.03 . 1 . . . . . . . . 5256 2 32 . 1 1 16 16 C H41 H 1 6.93 0.01 . 1 . . . . . . . . 5256 2 33 . 1 1 16 16 C H6 H 1 8.46 0.01 . 1 . . . . . . . . 5256 2 34 . 1 1 16 16 C N4 N 15 95.29 0.03 . 1 . . . . . . . . 5256 2 35 . 1 1 17 17 C H41 H 1 7.04 0.01 . 1 . . . . . . . . 5256 2 36 . 1 1 17 17 C H6 H 1 8.29 0.01 . 1 . . . . . . . . 5256 2 37 . 1 1 17 17 C N4 N 15 94.23 0.03 . 1 . . . . . . . . 5256 2 stop_ save_