data_4172 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4172 _Entry.Title ; Response Element of the Orphan Nuclear Receptor Rev-erb Beta ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-08-03 _Entry.Accession_date 1998-08-03 _Entry.Last_release_date . _Entry.Original_release_date . _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 C. Castagne . . . 4172 2 H. Terenzi . . . 4172 3 M. Zakin . M. . 4172 4 M. Delepierre . . . 4172 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4172 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 268 4172 '31P chemical shifts' 28 4172 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-07-15 1998-08-10 update BMRB 'update DNA residue label to two-letter code' 4172 1 . . 2000-12-14 1998-08-10 original author 'original release' 4172 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1BN9 'BMRB Entry Tracking System' 4172 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4172 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of the Orphan Nuclear Receptor Rev-erb Beta Response Element by 1H, 31P NMR and Molecular Simulation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochimie _Citation.Journal_name_full Biochimie _Citation.Journal_volume 82 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 739 _Citation.Page_last 748 _Citation.Year 2000 _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 C. Castagne . . . 4172 1 2 H. Terenzi . . . 4172 1 3 M. Zakin . M. . 4172 1 4 M. Delepierre . . . 4172 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DNA 4172 1 NMR 4172 1 'nuclear magnetic resonance' 4172 1 'orphan nuclear receptor' 4172 1 'response element' 4172 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4172 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; R. Lavery in structure and expression,vol 3, DNA bending and curvature (Olson et al., Eds) pp 191-211, Adenine Press, NY (1988) ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Rev_RE _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Rev_RE _Assembly.Entry_ID 4172 _Assembly.ID 1 _Assembly.Name 'Rev-erb beta response element' _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 . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID duplex 4172 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 'Rev-RE subunit 1' 1 $Rev-RE-A . . . native . . . . . 4172 1 2 'Rev-RE subunit 2' 2 $Rev-RE-B . . . native . . . . . 4172 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Rev-erb beta response element' system 4172 1 Rev_RE abbreviation 4172 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Rev-RE-A _Entity.Sf_category entity _Entity.Sf_framecode Rev-RE-A _Entity.Entry_ID 4172 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Rev-RE subunit 1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code TAGAATGTAGGTCAG _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 15 _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 Rev-RE-A abbreviation 4172 1 'Rev-RE subunit 1' common 4172 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 . DT . 4172 1 2 . DA . 4172 1 3 . DG . 4172 1 4 . DA . 4172 1 5 . DA . 4172 1 6 . DT . 4172 1 7 . DG . 4172 1 8 . DT . 4172 1 9 . DA . 4172 1 10 . DG . 4172 1 11 . DG . 4172 1 12 . DT . 4172 1 13 . DC . 4172 1 14 . DA . 4172 1 15 . DG . 4172 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 . DT 1 1 4172 1 . DA 2 2 4172 1 . DG 3 3 4172 1 . DA 4 4 4172 1 . DA 5 5 4172 1 . DT 6 6 4172 1 . DG 7 7 4172 1 . DT 8 8 4172 1 . DA 9 9 4172 1 . DG 10 10 4172 1 . DG 11 11 4172 1 . DT 12 12 4172 1 . DC 13 13 4172 1 . DA 14 14 4172 1 . DG 15 15 4172 1 stop_ save_ save_Rev-RE-B _Entity.Sf_category entity _Entity.Sf_framecode Rev-RE-B _Entity.Entry_ID 4172 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'Rev-RE subunit 2' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CTGACCTACATTCTA _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 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 Rev-RE-B abbreviation 4172 2 'Rev-RE subunit 2' common 4172 2 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 . DC . 4172 2 2 . DT . 4172 2 3 . DG . 4172 2 4 . DA . 4172 2 5 . DC . 4172 2 6 . DC . 4172 2 7 . DT . 4172 2 8 . DA . 4172 2 9 . DC . 4172 2 10 . DA . 4172 2 11 . DT . 4172 2 12 . DT . 4172 2 13 . DC . 4172 2 14 . DT . 4172 2 15 . DA . 4172 2 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 . DC 1 1 4172 2 . DT 2 2 4172 2 . DG 3 3 4172 2 . DA 4 4 4172 2 . DC 5 5 4172 2 . DC 6 6 4172 2 . DT 7 7 4172 2 . DA 8 8 4172 2 . DC 9 9 4172 2 . DA 10 10 4172 2 . DT 11 11 4172 2 . DT 12 12 4172 2 . DC 13 13 4172 2 . DT 14 14 4172 2 . DA 15 15 4172 2 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 4172 _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 $Rev-RE-A . 10090 organism . 'Mus musculus' mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 4172 1 2 2 $Rev-RE-B . 10090 organism . 'Mus musculus' mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 4172 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 4172 _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 $Rev-RE-A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4172 1 2 2 $Rev-RE-B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4172 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4172 _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 'Rev-RE subunit 1' . . . 1 $Rev-RE-A . . 3.6 . . mM . . . . 4172 1 2 'Rev-RE subunit 2' . . . 2 $Rev-RE-B . . 3.6 . . mM . . . . 4172 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4172 _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 7.0 0.2 n/a 4172 1 temperature 303 0.2 K 4172 1 stop_ save_ ############################ # Computer software used # ############################ save_software_one _Software.Sf_category software _Software.Sf_framecode software_one _Software.Entry_ID 4172 _Software.ID 1 _Software.Name FELIX _Software.Version 95.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'cross-peaks volume calculation' 4172 1 stop_ save_ save_software_two _Software.Sf_category software _Software.Sf_framecode software_two _Software.Entry_ID 4172 _Software.ID 2 _Software.Name JUMNA _Software.Version 8.0 _Software.Details ; The algorithm for this program uses the helicoidal variables (helical parameters and backbones dihedrals) to describe nucleic acid structure during minimization. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID ; molecular simulation nucleic acid minimization ; 4172 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_one 4172 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4172 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model UNITY _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 4172 _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_one VARIAN UNITY . 500 . . . 4172 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 4172 _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 'NOESY TOCSY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4172 1 2 '31P-1H hcosyinv and hsqc-tocsy' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4172 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 4172 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 'NOESY TOCSY' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _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 4172 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '31P-1H hcosyinv and hsqc-tocsy' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _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_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4172 _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 H 1 TSP 'methyl protons' . . . . ppm 0.0 internal direct . . . . . . . . . . 4172 1 P 31 H3PO4 phosphorus . . . . ppm 0.0 external direct . . . . . . . . . . 4172 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4172 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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_one . 4172 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 DT H6 H 1 7.26 0.03 . 1 . . . . . . . . 4172 1 2 . 1 1 1 1 DT H71 H 1 1.59 0.03 . 1 . . . . . . . . 4172 1 3 . 1 1 1 1 DT H72 H 1 1.59 0.03 . 1 . . . . . . . . 4172 1 4 . 1 1 1 1 DT H73 H 1 1.59 0.03 . 1 . . . . . . . . 4172 1 5 . 1 1 1 1 DT H1' H 1 5.7 0.03 . 1 . . . . . . . . 4172 1 6 . 1 1 1 1 DT H2' H 1 1.53 0.03 . 1 . . . . . . . . 4172 1 7 . 1 1 1 1 DT H2'' H 1 2.02 0.03 . 1 . . . . . . . . 4172 1 8 . 1 1 1 1 DT H3' H 1 4.56 0.03 . 1 . . . . . . . . 4172 1 9 . 1 1 1 1 DT H4' H 1 3.94 0.03 . 1 . . . . . . . . 4172 1 10 . 1 1 1 1 DT H5' H 1 3.59 0.03 . 2 . . . . . . . . 4172 1 11 . 1 1 1 1 DT P P 31 -0.39 0.03 . 1 . . . . . . . . 4172 1 12 . 1 1 2 2 DA H8 H 1 8.22 0.03 . 1 . . . . . . . . 4172 1 13 . 1 1 2 2 DA H1' H 1 5.83 0.03 . 1 . . . . . . . . 4172 1 14 . 1 1 2 2 DA H2' H 1 2.77 0.03 . 1 . . . . . . . . 4172 1 15 . 1 1 2 2 DA H2'' H 1 2.82 0.03 . 1 . . . . . . . . 4172 1 16 . 1 1 2 2 DA H3' H 1 4.98 0.03 . 1 . . . . . . . . 4172 1 17 . 1 1 2 2 DA H4' H 1 4.35 0.03 . 1 . . . . . . . . 4172 1 18 . 1 1 2 2 DA H5' H 1 3.92 0.03 . 2 . . . . . . . . 4172 1 19 . 1 1 2 2 DA H5'' H 1 4.02 0.03 . 2 . . . . . . . . 4172 1 20 . 1 1 2 2 DA P P 31 -0.41 0.03 . 1 . . . . . . . . 4172 1 21 . 1 1 3 3 DG H1 H 1 12.43 0.03 . 1 . . . . . . . . 4172 1 22 . 1 1 3 3 DG H8 H 1 7.74 0.03 . 1 . . . . . . . . 4172 1 23 . 1 1 3 3 DG H1' H 1 5.38 0.03 . 1 . . . . . . . . 4172 1 24 . 1 1 3 3 DG H2' H 1 2.56 0.03 . 1 . . . . . . . . 4172 1 25 . 1 1 3 3 DG H2'' H 1 2.67 0.03 . 1 . . . . . . . . 4172 1 26 . 1 1 3 3 DG H3' H 1 4.98 0.03 . 1 . . . . . . . . 4172 1 27 . 1 1 3 3 DG H4' H 1 4.35 0.03 . 1 . . . . . . . . 4172 1 28 . 1 1 3 3 DG H5' H 1 4.12 0.03 . 2 . . . . . . . . 4172 1 29 . 1 1 3 3 DG H5'' H 1 4.18 0.03 . 2 . . . . . . . . 4172 1 30 . 1 1 3 3 DG P P 31 -0.2 0.03 . 1 . . . . . . . . 4172 1 31 . 1 1 4 4 DA H2 H 1 7.28 0.03 . 1 . . . . . . . . 4172 1 32 . 1 1 4 4 DA H8 H 1 8.11 0.03 . 1 . . . . . . . . 4172 1 33 . 1 1 4 4 DA H1' H 1 6.02 0.03 . 1 . . . . . . . . 4172 1 34 . 1 1 4 4 DA H2' H 1 2.68 0.03 . 1 . . . . . . . . 4172 1 35 . 1 1 4 4 DA H2'' H 1 2.94 0.03 . 1 . . . . . . . . 4172 1 36 . 1 1 4 4 DA H3' H 1 5.08 0.03 . 1 . . . . . . . . 4172 1 37 . 1 1 4 4 DA H4' H 1 4.46 0.03 . 1 . . . . . . . . 4172 1 38 . 1 1 4 4 DA P P 31 -0.49 0.03 . 1 . . . . . . . . 4172 1 39 . 1 1 5 5 DA H2 H 1 7.63 0.03 . 1 . . . . . . . . 4172 1 40 . 1 1 5 5 DA H8 H 1 8.11 0.03 . 1 . . . . . . . . 4172 1 41 . 1 1 5 5 DA H1' H 1 6.15 0.03 . 1 . . . . . . . . 4172 1 42 . 1 1 5 5 DA H2' H 1 2.55 0.03 . 1 . . . . . . . . 4172 1 43 . 1 1 5 5 DA H2'' H 1 2.9 0.03 . 1 . . . . . . . . 4172 1 44 . 1 1 5 5 DA H3' H 1 5.01 0.03 . 1 . . . . . . . . 4172 1 45 . 1 1 5 5 DA H4' H 1 4.44 0.03 . 1 . . . . . . . . 4172 1 46 . 1 1 5 5 DA P P 31 -0.51 0.03 . 1 . . . . . . . . 4172 1 47 . 1 1 6 6 DT H3 H 1 13.28 0.03 . 1 . . . . . . . . 4172 1 48 . 1 1 6 6 DT H6 H 1 7.00 0.03 . 1 . . . . . . . . 4172 1 49 . 1 1 6 6 DT H71 H 1 1.33 0.03 . 1 . . . . . . . . 4172 1 50 . 1 1 6 6 DT H72 H 1 1.33 0.03 . 1 . . . . . . . . 4172 1 51 . 1 1 6 6 DT H73 H 1 1.33 0.03 . 1 . . . . . . . . 4172 1 52 . 1 1 6 6 DT H1' H 1 5.74 0.03 . 1 . . . . . . . . 4172 1 53 . 1 1 6 6 DT H2' H 1 2.04 0.03 . 1 . . . . . . . . 4172 1 54 . 1 1 6 6 DT H2'' H 1 2.42 0.03 . 1 . . . . . . . . 4172 1 55 . 1 1 6 6 DT H3' H 1 4.85 0.03 . 1 . . . . . . . . 4172 1 56 . 1 1 6 6 DT H4' H 1 4.19 0.03 . 1 . . . . . . . . 4172 1 57 . 1 1 6 6 DT H5' H 1 4.26 0.03 . 2 . . . . . . . . 4172 1 58 . 1 1 6 6 DT H5'' H 1 4.43 0.03 . 2 . . . . . . . . 4172 1 59 . 1 1 6 6 DT P P 31 -0.32 0.03 . 1 . . . . . . . . 4172 1 60 . 1 1 7 7 DG H1 H 1 12.21 0.03 . 1 . . . . . . . . 4172 1 61 . 1 1 7 7 DG H8 H 1 7.72 0.03 . 1 . . . . . . . . 4172 1 62 . 1 1 7 7 DG H1' H 1 5.89 0.03 . 1 . . . . . . . . 4172 1 63 . 1 1 7 7 DG H2' H 1 2.54 0.03 . 1 . . . . . . . . 4172 1 64 . 1 1 7 7 DG H2'' H 1 2.72 0.03 . 1 . . . . . . . . 4172 1 65 . 1 1 7 7 DG H3' H 1 4.92 0.03 . 1 . . . . . . . . 4172 1 66 . 1 1 7 7 DG H4' H 1 4.37 0.03 . 1 . . . . . . . . 4172 1 67 . 1 1 7 7 DG P P 31 -0.63 0.03 . 1 . . . . . . . . 4172 1 68 . 1 1 8 8 DT H3 H 1 13.47 0.03 . 1 . . . . . . . . 4172 1 69 . 1 1 8 8 DT H6 H 1 7.17 0.03 . 1 . . . . . . . . 4172 1 70 . 1 1 8 8 DT H71 H 1 1.33 0.03 . 1 . . . . . . . . 4172 1 71 . 1 1 8 8 DT H72 H 1 1.33 0.03 . 1 . . . . . . . . 4172 1 72 . 1 1 8 8 DT H73 H 1 1.33 0.03 . 1 . . . . . . . . 4172 1 73 . 1 1 8 8 DT H1' H 1 5.62 0.03 . 1 . . . . . . . . 4172 1 74 . 1 1 8 8 DT H2' H 1 2.04 0.03 . 1 . . . . . . . . 4172 1 75 . 1 1 8 8 DT H2'' H 1 2.39 0.03 . 1 . . . . . . . . 4172 1 76 . 1 1 8 8 DT H3' H 1 4.86 0.03 . 1 . . . . . . . . 4172 1 77 . 1 1 8 8 DT H4' H 1 4.18 0.03 . 1 . . . . . . . . 4172 1 78 . 1 1 8 8 DT P P 31 -0.48 0.03 . 1 . . . . . . . . 4172 1 79 . 1 1 9 9 DA H2 H 1 7.31 0.03 . 1 . . . . . . . . 4172 1 80 . 1 1 9 9 DA H8 H 1 8.12 0.03 . 1 . . . . . . . . 4172 1 81 . 1 1 9 9 DA H1' H 1 6.02 0.03 . 1 . . . . . . . . 4172 1 82 . 1 1 9 9 DA H2' H 1 2.66 0.03 . 1 . . . . . . . . 4172 1 83 . 1 1 9 9 DA H2'' H 1 2.88 0.03 . 1 . . . . . . . . 4172 1 84 . 1 1 9 9 DA H3' H 1 5.03 0.03 . 1 . . . . . . . . 4172 1 85 . 1 1 9 9 DA H4' H 1 4.38 0.03 . 1 . . . . . . . . 4172 1 86 . 1 1 9 9 DA H5' H 1 4.04 0.03 . 2 . . . . . . . . 4172 1 87 . 1 1 9 9 DA H5'' H 1 4.13 0.03 . 2 . . . . . . . . 4172 1 88 . 1 1 9 9 DA P P 31 -0.43 0.03 . 1 . . . . . . . . 4172 1 89 . 1 1 10 10 DG H1 H 1 12.77 0.03 . 1 . . . . . . . . 4172 1 90 . 1 1 10 10 DG H8 H 1 7.58 0.03 . 1 . . . . . . . . 4172 1 91 . 1 1 10 10 DG H1' H 1 5.64 0.03 . 1 . . . . . . . . 4172 1 92 . 1 1 10 10 DG H2' H 1 2.56 0.03 . 1 . . . . . . . . 4172 1 93 . 1 1 10 10 DG H2'' H 1 2.64 0.03 . 1 . . . . . . . . 4172 1 94 . 1 1 10 10 DG H3' H 1 4.94 0.03 . 1 . . . . . . . . 4172 1 95 . 1 1 10 10 DG H4' H 1 4.36 0.03 . 1 . . . . . . . . 4172 1 96 . 1 1 10 10 DG H5' H 1 4.14 0.03 . 2 . . . . . . . . 4172 1 97 . 1 1 10 10 DG H5'' H 1 4.22 0.03 . 2 . . . . . . . . 4172 1 98 . 1 1 10 10 DG P P 31 -0.23 0.03 . 1 . . . . . . . . 4172 1 99 . 1 1 11 11 DG H1 H 1 12.75 0.03 . 1 . . . . . . . . 4172 1 100 . 1 1 11 11 DG H8 H 1 7.44 0.03 . 1 . . . . . . . . 4172 1 101 . 1 1 11 11 DG H1' H 1 5.89 0.03 . 1 . . . . . . . . 4172 1 102 . 1 1 11 11 DG H2' H 1 2.10 0.03 . 1 . . . . . . . . 4172 1 103 . 1 1 11 11 DG H2'' H 1 2.44 0.03 . 1 . . . . . . . . 4172 1 104 . 1 1 11 11 DG H3' H 1 4.78 0.03 . 1 . . . . . . . . 4172 1 105 . 1 1 11 11 DG H4' H 1 4.36 0.03 . 1 . . . . . . . . 4172 1 106 . 1 1 11 11 DG H5' H 1 4.20 0.03 . 2 . . . . . . . . 4172 1 107 . 1 1 11 11 DG P P 31 -0.72 0.03 . 1 . . . . . . . . 4172 1 108 . 1 1 12 12 DT H3 H 1 13.77 0.03 . 1 . . . . . . . . 4172 1 109 . 1 1 12 12 DT H6 H 1 7.28 0.03 . 1 . . . . . . . . 4172 1 110 . 1 1 12 12 DT H71 H 1 1.22 0.03 . 1 . . . . . . . . 4172 1 111 . 1 1 12 12 DT H72 H 1 1.22 0.03 . 1 . . . . . . . . 4172 1 112 . 1 1 12 12 DT H73 H 1 1.22 0.03 . 1 . . . . . . . . 4172 1 113 . 1 1 12 12 DT H1' H 1 6.02 0.03 . 1 . . . . . . . . 4172 1 114 . 1 1 12 12 DT H2' H 1 2.07 0.03 . 1 . . . . . . . . 4172 1 115 . 1 1 12 12 DT H2'' H 1 2.46 0.03 . 1 . . . . . . . . 4172 1 116 . 1 1 12 12 DT H3' H 1 4.86 0.03 . 1 . . . . . . . . 4172 1 117 . 1 1 12 12 DT H4' H 1 4.22 0.03 . 1 . . . . . . . . 4172 1 118 . 1 1 12 12 DT P P 31 -0.58 0.03 . 1 . . . . . . . . 4172 1 119 . 1 1 13 13 DC H41 H 1 6.93 0.03 . 2 . . . . . . . . 4172 1 120 . 1 1 13 13 DC H42 H 1 8.54 0.03 . 2 . . . . . . . . 4172 1 121 . 1 1 13 13 DC H5 H 1 5.69 0.03 . 1 . . . . . . . . 4172 1 122 . 1 1 13 13 DC H6 H 1 7.52 0.03 . 1 . . . . . . . . 4172 1 123 . 1 1 13 13 DC H1' H 1 5.43 0.03 . 1 . . . . . . . . 4172 1 124 . 1 1 13 13 DC H2' H 1 2.01 0.03 . 1 . . . . . . . . 4172 1 125 . 1 1 13 13 DC H2'' H 1 2.30 0.03 . 1 . . . . . . . . 4172 1 126 . 1 1 13 13 DC H3' H 1 4.83 0.03 . 1 . . . . . . . . 4172 1 127 . 1 1 13 13 DC H4' H 1 4.08 0.03 . 1 . . . . . . . . 4172 1 128 . 1 1 13 13 DC P P 31 -0.13 0.03 . 1 . . . . . . . . 4172 1 129 . 1 1 14 14 DA H2 H 1 7.77 0.03 . 1 . . . . . . . . 4172 1 130 . 1 1 14 14 DA H8 H 1 8.20 0.03 . 1 . . . . . . . . 4172 1 131 . 1 1 14 14 DA H1' H 1 6.03 0.03 . 1 . . . . . . . . 4172 1 132 . 1 1 14 14 DA H2' H 1 2.73 0.03 . 1 . . . . . . . . 4172 1 133 . 1 1 14 14 DA H2'' H 1 2.87 0.03 . 1 . . . . . . . . 4172 1 134 . 1 1 14 14 DA H3' H 1 5.04 0.03 . 1 . . . . . . . . 4172 1 135 . 1 1 14 14 DA H4' H 1 4.40 0.03 . 1 . . . . . . . . 4172 1 136 . 1 1 14 14 DA P P 31 -0.31 0.03 . 1 . . . . . . . . 4172 1 137 . 1 1 15 15 DG H1 H 1 13.12 0.03 . 1 . . . . . . . . 4172 1 138 . 1 1 15 15 DG H8 H 1 7.71 0.03 . 1 . . . . . . . . 4172 1 139 . 1 1 15 15 DG H1' H 1 6.03 0.03 . 1 . . . . . . . . 4172 1 140 . 1 1 15 15 DG H2' H 1 2.29 0.03 . 1 . . . . . . . . 4172 1 141 . 1 1 15 15 DG H2'' H 1 2.48 0.03 . 1 . . . . . . . . 4172 1 142 . 1 1 15 15 DG H3' H 1 4.64 0.03 . 1 . . . . . . . . 4172 1 143 . 1 1 15 15 DG H4' H 1 4.21 0.03 . 1 . . . . . . . . 4172 1 stop_ save_ save_assigned_chemical_shifts_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two _Assigned_chem_shift_list.Entry_ID 4172 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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_one . 4172 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 . 2 2 1 1 DC H41 H 1 7.09 0.03 . 2 . . . . . . . . 4172 2 2 . 2 2 1 1 DC H42 H 1 7.92 0.03 . 2 . . . . . . . . 4172 2 3 . 2 2 1 1 DC H5 H 1 5.91 0.03 . 1 . . . . . . . . 4172 2 4 . 2 2 1 1 DC H6 H 1 7.78 0.03 . 1 . . . . . . . . 4172 2 5 . 2 2 1 1 DC H1' H 1 5.90 0.03 . 1 . . . . . . . . 4172 2 6 . 2 2 1 1 DC H2' H 1 2.09 0.03 . 1 . . . . . . . . 4172 2 7 . 2 2 1 1 DC H2'' H 1 2.53 0.03 . 1 . . . . . . . . 4172 2 8 . 2 2 1 1 DC H3' H 1 4.66 0.03 . 1 . . . . . . . . 4172 2 9 . 2 2 1 1 DC H4' H 1 4.09 0.03 . 1 . . . . . . . . 4172 2 10 . 2 2 1 1 DC H5' H 1 3.72 0.03 . 2 . . . . . . . . 4172 2 11 . 2 2 1 1 DC H5'' H 1 3.78 0.03 . 2 . . . . . . . . 4172 2 12 . 2 2 1 1 DC P P 31 -0.43 0.03 . 1 . . . . . . . . 4172 2 13 . 2 2 2 2 DT H3 H 1 14.04 0.03 . 1 . . . . . . . . 4172 2 14 . 2 2 2 2 DT H6 H 1 7.44 0.03 . 1 . . . . . . . . 4172 2 15 . 2 2 2 2 DT H71 H 1 1.69 0.03 . 1 . . . . . . . . 4172 2 16 . 2 2 2 2 DT H72 H 1 1.69 0.03 . 1 . . . . . . . . 4172 2 17 . 2 2 2 2 DT H73 H 1 1.69 0.03 . 1 . . . . . . . . 4172 2 18 . 2 2 2 2 DT H1' H 1 5.71 0.03 . 1 . . . . . . . . 4172 2 19 . 2 2 2 2 DT H2' H 1 2.09 0.03 . 1 . . . . . . . . 4172 2 20 . 2 2 2 2 DT H2'' H 1 2.41 0.03 . 1 . . . . . . . . 4172 2 21 . 2 2 2 2 DT H3' H 1 4.87 0.03 . 1 . . . . . . . . 4172 2 22 . 2 2 2 2 DT H4' H 1 4.14 0.03 . 1 . . . . . . . . 4172 2 23 . 2 2 2 2 DT P P 31 -0.32 0.03 . 1 . . . . . . . . 4172 2 24 . 2 2 3 3 DG H1 H 1 12.68 0.03 . 1 . . . . . . . . 4172 2 25 . 2 2 3 3 DG H8 H 1 7.92 0.03 . 1 . . . . . . . . 4172 2 26 . 2 2 3 3 DG H1' H 1 5.54 0.03 . 1 . . . . . . . . 4172 2 27 . 2 2 3 3 DG H2' H 1 2.71 0.03 . 1 . . . . . . . . 4172 2 28 . 2 2 3 3 DG H2'' H 1 2.78 0.03 . 1 . . . . . . . . 4172 2 29 . 2 2 3 3 DG H3' H 1 5.03 0.03 . 1 . . . . . . . . 4172 2 30 . 2 2 3 3 DG H4' H 1 4.36 0.03 . 1 . . . . . . . . 4172 2 31 . 2 2 3 3 DG H5' H 1 4.05 0.03 . 2 . . . . . . . . 4172 2 32 . 2 2 3 3 DG H5'' H 1 4.15 0.03 . 2 . . . . . . . . 4172 2 33 . 2 2 3 3 DG P P 31 -0.24 0.03 . 1 . . . . . . . . 4172 2 34 . 2 2 4 4 DA H2 H 1 7.82 0.03 . 1 . . . . . . . . 4172 2 35 . 2 2 4 4 DA H8 H 1 8.18 0.03 . 1 . . . . . . . . 4172 2 36 . 2 2 4 4 DA H1' H 1 6.23 0.03 . 1 . . . . . . . . 4172 2 37 . 2 2 4 4 DA H2' H 1 2.70 0.03 . 1 . . . . . . . . 4172 2 38 . 2 2 4 4 DA H2'' H 1 2.90 0.03 . 1 . . . . . . . . 4172 2 39 . 2 2 4 4 DA H3' H 1 5.03 0.03 . 1 . . . . . . . . 4172 2 40 . 2 2 4 4 DA H4' H 1 4.48 0.03 . 1 . . . . . . . . 4172 2 41 . 2 2 4 4 DA H5' H 1 4.24 0.03 . 2 . . . . . . . . 4172 2 42 . 2 2 4 4 DA H5'' H 1 4.35 0.03 . 2 . . . . . . . . 4172 2 43 . 2 2 4 4 DA P P 31 -0.51 0.03 . 1 . . . . . . . . 4172 2 44 . 2 2 5 5 DC H41 H 1 6.58 0.03 . 2 . . . . . . . . 4172 2 45 . 2 2 5 5 DC H42 H 1 7.95 0.03 . 2 . . . . . . . . 4172 2 46 . 2 2 5 5 DC H5 H 1 5.21 0.03 . 1 . . . . . . . . 4172 2 47 . 2 2 5 5 DC H6 H 1 7.22 0.03 . 1 . . . . . . . . 4172 2 48 . 2 2 5 5 DC H1' H 1 5.77 0.03 . 1 . . . . . . . . 4172 2 49 . 2 2 5 5 DC H2' H 1 2.04 0.03 . 1 . . . . . . . . 4172 2 50 . 2 2 5 5 DC H2'' H 1 2.42 0.03 . 1 . . . . . . . . 4172 2 51 . 2 2 5 5 DC H3' H 1 4.74 0.03 . 1 . . . . . . . . 4172 2 52 . 2 2 5 5 DC H4' H 1 4.18 0.03 . 1 . . . . . . . . 4172 2 53 . 2 2 5 5 DC P P 31 -0.41 0.03 . 1 . . . . . . . . 4172 2 54 . 2 2 6 6 DC H41 H 1 6.80 0.03 . 2 . . . . . . . . 4172 2 55 . 2 2 6 6 DC H42 H 1 8.21 0.03 . 2 . . . . . . . . 4172 2 56 . 2 2 6 6 DC H5 H 1 5.40 0.03 . 1 . . . . . . . . 4172 2 57 . 2 2 6 6 DC H6 H 1 7.42 0.03 . 1 . . . . . . . . 4172 2 58 . 2 2 6 6 DC H1' H 1 5.82 0.03 . 1 . . . . . . . . 4172 2 59 . 2 2 6 6 DC H2' H 1 2.02 0.03 . 1 . . . . . . . . 4172 2 60 . 2 2 6 6 DC H2'' H 1 2.44 0.03 . 1 . . . . . . . . 4172 2 61 . 2 2 6 6 DC H3' H 1 4.72 0.03 . 1 . . . . . . . . 4172 2 62 . 2 2 6 6 DC H4' H 1 4.12 0.03 . 1 . . . . . . . . 4172 2 63 . 2 2 6 6 DC P P 31 -0.67 0.03 . 1 . . . . . . . . 4172 2 64 . 2 2 7 7 DT H3 H 1 13.58 0.03 . 1 . . . . . . . . 4172 2 65 . 2 2 7 7 DT H6 H 1 7.36 0.03 . 1 . . . . . . . . 4172 2 66 . 2 2 7 7 DT H71 H 1 1.61 0.03 . 1 . . . . . . . . 4172 2 67 . 2 2 7 7 DT H72 H 1 1.61 0.03 . 1 . . . . . . . . 4172 2 68 . 2 2 7 7 DT H73 H 1 1.61 0.03 . 1 . . . . . . . . 4172 2 69 . 2 2 7 7 DT H1' H 1 5.66 0.03 . 1 . . . . . . . . 4172 2 70 . 2 2 7 7 DT H2' H 1 2.10 0.03 . 1 . . . . . . . . 4172 2 71 . 2 2 7 7 DT H2'' H 1 2.45 0.03 . 1 . . . . . . . . 4172 2 72 . 2 2 7 7 DT H3' H 1 4.87 0.03 . 1 . . . . . . . . 4172 2 73 . 2 2 7 7 DT H4' H 1 4.15 0.03 . 1 . . . . . . . . 4172 2 74 . 2 2 7 7 DT P P 31 -0.48 0.03 . 1 . . . . . . . . 4172 2 75 . 2 2 8 8 DA H2 H 1 7.31 0.03 . 1 . . . . . . . . 4172 2 76 . 2 2 8 8 DA H8 H 1 8.25 0.03 . 1 . . . . . . . . 4172 2 77 . 2 2 8 8 DA H1' H 1 6.17 0.03 . 1 . . . . . . . . 4172 2 78 . 2 2 8 8 DA H2' H 1 2.69 0.03 . 1 . . . . . . . . 4172 2 79 . 2 2 8 8 DA H2'' H 1 2.86 0.03 . 1 . . . . . . . . 4172 2 80 . 2 2 8 8 DA H3' H 1 5.02 0.03 . 1 . . . . . . . . 4172 2 81 . 2 2 8 8 DA H4' H 1 4.40 0.03 . 1 . . . . . . . . 4172 2 82 . 2 2 8 8 DA H5' H 1 4.06 0.03 . 2 . . . . . . . . 4172 2 83 . 2 2 8 8 DA H5'' H 1 4.14 0.03 . 2 . . . . . . . . 4172 2 84 . 2 2 8 8 DA P P 31 -0.43 0.03 . 1 . . . . . . . . 4172 2 85 . 2 2 9 9 DC H41 H 1 6.59 0.03 . 2 . . . . . . . . 4172 2 86 . 2 2 9 9 DC H42 H 1 8.05 0.03 . 2 . . . . . . . . 4172 2 87 . 2 2 9 9 DC H5 H 1 5.31 0.03 . 1 . . . . . . . . 4172 2 88 . 2 2 9 9 DC H6 H 1 7.28 0.03 . 1 . . . . . . . . 4172 2 89 . 2 2 9 9 DC H1' H 1 5.48 0.03 . 1 . . . . . . . . 4172 2 90 . 2 2 9 9 DC H2' H 1 2.02 0.03 . 1 . . . . . . . . 4172 2 91 . 2 2 9 9 DC H2'' H 1 2.37 0.03 . 1 . . . . . . . . 4172 2 92 . 2 2 9 9 DC H3' H 1 4.79 0.03 . 1 . . . . . . . . 4172 2 93 . 2 2 9 9 DC H4' H 1 4.19 0.03 . 1 . . . . . . . . 4172 2 94 . 2 2 9 9 DC P P 31 -0.32 0.03 . 1 . . . . . . . . 4172 2 95 . 2 2 10 10 DA H2 H 1 7.44 0.03 . 1 . . . . . . . . 4172 2 96 . 2 2 10 10 DA H8 H 1 8.20 0.03 . 1 . . . . . . . . 4172 2 97 . 2 2 10 10 DA H1' H 1 6.21 0.03 . 1 . . . . . . . . 4172 2 98 . 2 2 10 10 DA H2' H 1 2.66 0.03 . 1 . . . . . . . . 4172 2 99 . 2 2 10 10 DA H2'' H 1 2.93 0.03 . 1 . . . . . . . . 4172 2 100 . 2 2 10 10 DA H3' H 1 4.99 0.03 . 1 . . . . . . . . 4172 2 101 . 2 2 10 10 DA H4' H 1 4.40 0.03 . 1 . . . . . . . . 4172 2 102 . 2 2 10 10 DA P P 31 -0.67 0.03 . 1 . . . . . . . . 4172 2 103 . 2 2 11 11 DT H3 H 1 13.80 0.03 . 1 . . . . . . . . 4172 2 104 . 2 2 11 11 DT H6 H 1 7.19 0.03 . 1 . . . . . . . . 4172 2 105 . 2 2 11 11 DT H71 H 1 1.33 0.03 . 1 . . . . . . . . 4172 2 106 . 2 2 11 11 DT H72 H 1 1.33 0.03 . 1 . . . . . . . . 4172 2 107 . 2 2 11 11 DT H73 H 1 1.33 0.03 . 1 . . . . . . . . 4172 2 108 . 2 2 11 11 DT H1' H 1 5.96 0.03 . 1 . . . . . . . . 4172 2 109 . 2 2 11 11 DT H2' H 1 2.03 0.03 . 1 . . . . . . . . 4172 2 110 . 2 2 11 11 DT H2'' H 1 2.55 0.03 . 1 . . . . . . . . 4172 2 111 . 2 2 11 11 DT H3' H 1 4.84 0.03 . 1 . . . . . . . . 4172 2 112 . 2 2 11 11 DT H4' H 1 4.09 0.03 . 1 . . . . . . . . 4172 2 113 . 2 2 11 11 DT P P 31 -0.64 0.03 . 1 . . . . . . . . 4172 2 114 . 2 2 12 12 DT H3 H 1 13.20 0.03 . 1 . . . . . . . . 4172 2 115 . 2 2 12 12 DT H6 H 1 7.42 0.03 . 1 . . . . . . . . 4172 2 116 . 2 2 12 12 DT H71 H 1 1.59 0.03 . 1 . . . . . . . . 4172 2 117 . 2 2 12 12 DT H72 H 1 1.59 0.03 . 1 . . . . . . . . 4172 2 118 . 2 2 12 12 DT H73 H 1 1.59 0.03 . 1 . . . . . . . . 4172 2 119 . 2 2 12 12 DT H1' H 1 6.10 0.03 . 1 . . . . . . . . 4172 2 120 . 2 2 12 12 DT H2' H 1 2.22 0.03 . 1 . . . . . . . . 4172 2 121 . 2 2 12 12 DT H2'' H 1 2.55 0.03 . 1 . . . . . . . . 4172 2 122 . 2 2 12 12 DT H3' H 1 4.91 0.03 . 1 . . . . . . . . 4172 2 123 . 2 2 12 12 DT H4' H 1 4.23 0.03 . 1 . . . . . . . . 4172 2 124 . 2 2 12 12 DT P P 31 -0.38 0.03 . 1 . . . . . . . . 4172 2 125 . 2 2 13 13 DC H41 H 1 7.07 0.03 . 2 . . . . . . . . 4172 2 126 . 2 2 13 13 DC H42 H 1 8.34 0.03 . 2 . . . . . . . . 4172 2 127 . 2 2 13 13 DC H5 H 1 5.69 0.03 . 1 . . . . . . . . 4172 2 128 . 2 2 13 13 DC H6 H 1 7.58 0.03 . 1 . . . . . . . . 4172 2 129 . 2 2 13 13 DC H1' H 1 6.02 0.03 . 1 . . . . . . . . 4172 2 130 . 2 2 13 13 DC H2' H 1 2.08 0.03 . 1 . . . . . . . . 4172 2 131 . 2 2 13 13 DC H2'' H 1 2.43 0.03 . 1 . . . . . . . . 4172 2 132 . 2 2 13 13 DC H3' H 1 4.82 0.03 . 1 . . . . . . . . 4172 2 133 . 2 2 13 13 DC H4' H 1 4.18 0.03 . 1 . . . . . . . . 4172 2 134 . 2 2 13 13 DC P P 31 -0.37 0.03 . 1 . . . . . . . . 4172 2 135 . 2 2 14 14 DT H3 H 1 13.82 0.03 . 1 . . . . . . . . 4172 2 136 . 2 2 14 14 DT H6 H 1 7.38 0.03 . 1 . . . . . . . . 4172 2 137 . 2 2 14 14 DT H71 H 1 1.75 0.03 . 1 . . . . . . . . 4172 2 138 . 2 2 14 14 DT H72 H 1 1.75 0.03 . 1 . . . . . . . . 4172 2 139 . 2 2 14 14 DT H73 H 1 1.75 0.03 . 1 . . . . . . . . 4172 2 140 . 2 2 14 14 DT H1' H 1 5.97 0.03 . 1 . . . . . . . . 4172 2 141 . 2 2 14 14 DT H2' H 1 2.05 0.03 . 1 . . . . . . . . 4172 2 142 . 2 2 14 14 DT H2'' H 1 2.33 0.03 . 1 . . . . . . . . 4172 2 143 . 2 2 14 14 DT H3' H 1 4.84 0.03 . 1 . . . . . . . . 4172 2 144 . 2 2 14 14 DT H4' H 1 4.21 0.03 . 1 . . . . . . . . 4172 2 145 . 2 2 14 14 DT P P 31 -0.18 0.03 . 1 . . . . . . . . 4172 2 146 . 2 2 15 15 DA H8 H 1 8.29 0.03 . 1 . . . . . . . . 4172 2 147 . 2 2 15 15 DA H1' H 1 6.34 0.03 . 1 . . . . . . . . 4172 2 148 . 2 2 15 15 DA H2' H 1 2.50 0.03 . 1 . . . . . . . . 4172 2 149 . 2 2 15 15 DA H2'' H 1 2.73 0.03 . 1 . . . . . . . . 4172 2 150 . 2 2 15 15 DA H3' H 1 4.73 0.03 . 1 . . . . . . . . 4172 2 151 . 2 2 15 15 DA H4' H 1 4.21 0.03 . 1 . . . . . . . . 4172 2 152 . 2 2 15 15 DA H5' H 1 4.04 0.03 . 2 . . . . . . . . 4172 2 153 . 2 2 15 15 DA H5'' H 1 4.10 0.03 . 2 . . . . . . . . 4172 2 stop_ save_