data_52873 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52873 _Entry.Title ; NMR assignments of an A-to-I hyper-edited motif in a 20mer dsRNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-01-20 _Entry.Accession_date 2025-01-20 _Entry.Last_release_date 2025-01-20 _Entry.Original_release_date 2025-01-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Christoph Mueller-Hermes . . . . 52873 2 Michael Sattler . . . . 52873 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 52873 coupling_constants 1 52873 homonucl_NOEs 2 52873 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 60 52873 '15N chemical shifts' 15 52873 '1H chemical shifts' 85 52873 'coupling constants' 10 52873 'homonuclear NOE values' 199 52873 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 . . 2025-02-03 . original BMRB . 52873 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52873 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A-to-I hyper-editing of dsRNA confers unique conformational dynamics and protein interactions ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _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 . 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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Christoph Mueller-Hermes . . . . 52873 1 2 Valerio Piomponi . . . . 52873 1 3 Stefan Hilber . . . . 52873 1 4 Sam Asami . . . . 52873 1 5 Christoph Kreutz . . . . 52873 1 6 Giovanni Bussi . . . . 52873 1 7 Michael Sattler . . . . 52873 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52873 _Assembly.ID 1 _Assembly.Name 'I-RNA, an A-to-I hyper-edited 20mer dsRNA' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'I-RNA, TS' 1 $entity_1 . . yes native no no . . . 52873 1 2 'I-RNA, BS' 2 $entity_2 . . yes native no no . . . 52873 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52873 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; ACUGGACAIIUICUCCGAGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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_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 . A . 52873 1 2 . C . 52873 1 3 . U . 52873 1 4 . G . 52873 1 5 . G . 52873 1 6 . A . 52873 1 7 . C . 52873 1 8 . A . 52873 1 9 . I . 52873 1 10 . I . 52873 1 11 . U . 52873 1 12 . I . 52873 1 13 . C . 52873 1 14 . U . 52873 1 15 . C . 52873 1 16 . C . 52873 1 17 . G . 52873 1 18 . A . 52873 1 19 . G . 52873 1 20 . G . 52873 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 . A 1 1 52873 1 . C 2 2 52873 1 . U 3 3 52873 1 . G 4 4 52873 1 . G 5 5 52873 1 . A 6 6 52873 1 . C 7 7 52873 1 . A 8 8 52873 1 . I 9 9 52873 1 . I 10 10 52873 1 . U 11 11 52873 1 . I 12 12 52873 1 . C 13 13 52873 1 . U 14 14 52873 1 . C 15 15 52873 1 . C 16 16 52873 1 . G 17 17 52873 1 . A 18 18 52873 1 . G 19 19 52873 1 . G 20 20 52873 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52873 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; CCUCGGAGUIUUUGUCCAGU ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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_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 21 C . 52873 2 2 22 C . 52873 2 3 23 U . 52873 2 4 24 C . 52873 2 5 25 G . 52873 2 6 26 G . 52873 2 7 27 A . 52873 2 8 28 G . 52873 2 9 29 U . 52873 2 10 30 I . 52873 2 11 31 U . 52873 2 12 32 U . 52873 2 13 33 U . 52873 2 14 34 G . 52873 2 15 35 U . 52873 2 16 36 C . 52873 2 17 37 C . 52873 2 18 38 A . 52873 2 19 39 G . 52873 2 20 40 U . 52873 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 . C 1 1 52873 2 . C 2 2 52873 2 . U 3 3 52873 2 . C 4 4 52873 2 . G 5 5 52873 2 . G 6 6 52873 2 . A 7 7 52873 2 . G 8 8 52873 2 . U 9 9 52873 2 . I 10 10 52873 2 . U 11 11 52873 2 . U 12 12 52873 2 . U 13 13 52873 2 . G 14 14 52873 2 . U 15 15 52873 2 . C 16 16 52873 2 . C 17 17 52873 2 . A 18 18 52873 2 . G 19 19 52873 2 . U 20 20 52873 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52873 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 52873 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52873 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 52873 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 52873 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52873 _Sample.ID 1 _Sample.Name I-RNA_13C _Sample.Type solution _Sample.Sub_type . _Sample.Details ; selective 13C labeling ([2,8-13C]-I9, [2,8-13C]-I10, [2,8-13C]-I12, [2,8-13C]-I30; [5-2H, 6-13C]-U11, [5-2H, 6-13C]-U29, [5-2H, 6-13C]-U31, [5-2H, 6-13C]-U32, [5-2H, 6-13C]-U33). ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'I-RNA, TS' [U-13C] . . 1 $entity_1 . . 500 . . uM . . . . 52873 1 2 'I-RNA, BS' [U-13C] . . 2 $entity_2 . . 500 . . uM . . . . 52873 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52873 1 4 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 52873 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52873 _Sample.ID 2 _Sample.Name I-RNA_natAbundance _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'I-RNA, TS' 'natural abundance' . . 1 $entity_1 . . 500 . . uM . . . . 52873 2 2 'I-RNA, BS' 'natural abundance' . . 2 $entity_2 . . 500 . . uM . . . . 52873 2 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52873 2 4 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 52873 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52873 _Sample_condition_list.ID 1 _Sample_condition_list.Name non-exchangeables _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' 0.06 . M 52873 1 pH 6.4 . pH 52873 1 pressure 1 . atm 52873 1 temperature 298 . K 52873 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 52873 _Sample_condition_list.ID 2 _Sample_condition_list.Name exchangeables _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' 0.06 . M 52873 2 pH 6.4 . pH 52873 2 pressure 1 . atm 52873 2 temperature 278 . K 52873 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 52873 _Sample_condition_list.ID 3 _Sample_condition_list.Name coupling_constants _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' 0.06 . M 52873 3 pH 6.4 . pH 52873 3 pressure 1 . atm 52873 3 temperature 308 . K 52873 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52873 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52873 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52873 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.7.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52873 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52873 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52873 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '500 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 52873 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name '900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52873 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52873 1 2 '2D 1H-15N SOFAST-HMQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52873 1 3 '2D NOESY with watergate and flip-back pulse' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52873 1 4 '3D HMQC-NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52873 1 5 '3D HCCH-TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52873 1 6 '3D HCCH-COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52873 1 7 3J(H1',H2') no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52873 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52873 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name exchangeables _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.678 internal direct 1 . . . . . 52873 1 N 15 water protons . . . . ppm 4.678 internal indirect 0.101329118 . . . . . 52873 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 52873 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name non-exchangeables _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.701 internal indirect 0.251449530 . . . . . 52873 2 H 1 water protons . . . . ppm 4.701 internal direct 1 . . . . . 52873 2 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52873 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name non-exchangeables _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 52873 1 4 '3D HMQC-NOESY' . . . 52873 1 5 '3D HCCH-TOCSY' . . . 52873 1 6 '3D HCCH-COSY' . . . 52873 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52873 1 2 $software_2 . . 52873 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 9 9 I H1' H 1 5.533 0.000 . 1 . . . . . 9 I H1' . 52873 1 2 . 1 . 1 9 9 I H2 H 1 7.659 0.000 . 1 . . . . . 9 I H2 . 52873 1 3 . 1 . 1 9 9 I H2' H 1 4.212 0.000 . 1 . . . . . 9 I H2' . 52873 1 4 . 1 . 1 9 9 I H3' H 1 4.417 0.000 . 1 . . . . . 9 I H3' . 52873 1 5 . 1 . 1 9 9 I H4' H 1 4.334 0.000 . 1 . . . . . 9 I H4' . 52873 1 6 . 1 . 1 9 9 I H5'1 H 1 4.360 0.000 . 2 . . . . . 9 I H5'1 . 52873 1 7 . 1 . 1 9 9 I H5'2 H 1 3.978 0.000 . 2 . . . . . 9 I H5'2 . 52873 1 8 . 1 . 1 9 9 I H8 H 1 7.531 0.000 . 1 . . . . . 9 I H8 . 52873 1 9 . 1 . 1 9 9 I C1' C 13 89.177 0.000 . 1 . . . . . 9 I C1' . 52873 1 10 . 1 . 1 9 9 I C2 C 13 145.716 0.000 . 1 . . . . . 9 I C2 . 52873 1 11 . 1 . 1 9 9 I C2' C 13 73.540 0.000 . 1 . . . . . 9 I C2' . 52873 1 12 . 1 . 1 9 9 I C3' C 13 71.372 0.000 . 1 . . . . . 9 I C3' . 52873 1 13 . 1 . 1 9 9 I C4' C 13 80.822 0.000 . 1 . . . . . 9 I C4' . 52873 1 14 . 1 . 1 9 9 I C5' C 13 61.820 0.000 . 1 . . . . . 9 I C5' . 52873 1 15 . 1 . 1 9 9 I C8 C 13 136.927 0.000 . 1 . . . . . 9 I C8 . 52873 1 16 . 1 . 1 10 10 I H1' H 1 5.620 0.000 . 1 . . . . . 10 I H1' . 52873 1 17 . 1 . 1 10 10 I H2 H 1 7.833 0.000 . 1 . . . . . 10 I H2 . 52873 1 18 . 1 . 1 10 10 I H2' H 1 4.320 0.000 . 1 . . . . . 10 I H2' . 52873 1 19 . 1 . 1 10 10 I H3' H 1 4.555 0.000 . 1 . . . . . 10 I H3' . 52873 1 20 . 1 . 1 10 10 I H4' H 1 4.311 0.000 . 1 . . . . . 10 I H4' . 52873 1 21 . 1 . 1 10 10 I H8 H 1 7.808 0.000 . 1 . . . . . 10 I H8 . 52873 1 22 . 1 . 1 10 10 I C1' C 13 87.859 0.000 . 1 . . . . . 10 I C1' . 52873 1 23 . 1 . 1 10 10 I C2 C 13 146.144 0.000 . 1 . . . . . 10 I C2 . 52873 1 24 . 1 . 1 10 10 I C2' C 13 73.844 0.000 . 1 . . . . . 10 I C2' . 52873 1 25 . 1 . 1 10 10 I C3' C 13 73.279 0.000 . 1 . . . . . 10 I C3' . 52873 1 26 . 1 . 1 10 10 I C4' C 13 81.980 0.000 . 1 . . . . . 10 I C4' . 52873 1 27 . 1 . 1 10 10 I C8 C 13 137.923 0.000 . 1 . . . . . 10 I C8 . 52873 1 28 . 1 . 1 11 11 U H1' H 1 5.884 0.000 . 1 . . . . . 11 U H1' . 52873 1 29 . 1 . 1 11 11 U H2' H 1 4.378 0.000 . 1 . . . . . 11 U H2' . 52873 1 30 . 1 . 1 11 11 U H3' H 1 4.590 0.000 . 1 . . . . . 11 U H3' . 52873 1 31 . 1 . 1 11 11 U H4' H 1 4.506 0.000 . 1 . . . . . 11 U H4' . 52873 1 32 . 1 . 1 11 11 U H5' H 1 4.109 0.000 . 2 . . . . . 11 U H5' . 52873 1 33 . 1 . 1 11 11 U H5'' H 1 4.210 0.000 . 2 . . . . . 11 U H5'' . 52873 1 34 . 1 . 1 11 11 U H6 H 1 7.675 0.000 . 1 . . . . . 11 U H6 . 52873 1 35 . 1 . 1 11 11 U C1' C 13 87.748 0.000 . 1 . . . . . 11 U C1' . 52873 1 36 . 1 . 1 11 11 U C2' C 13 72.889 0.000 . 1 . . . . . 11 U C2' . 52873 1 37 . 1 . 1 11 11 U C3' C 13 73.963 0.000 . 1 . . . . . 11 U C3' . 52873 1 38 . 1 . 1 11 11 U C4' C 13 82.153 0.000 . 1 . . . . . 11 U C4' . 52873 1 39 . 1 . 1 11 11 U C6 C 13 140.419 0.000 . 1 . . . . . 11 U C6 . 52873 1 40 . 1 . 1 12 12 I H1' H 1 5.943 0.000 . 1 . . . . . 12 I H1' . 52873 1 41 . 1 . 1 12 12 I H2 H 1 7.912 0.000 . 1 . . . . . 12 I H2 . 52873 1 42 . 1 . 1 12 12 I H2' H 1 4.739 0.000 . 1 . . . . . 12 I H2' . 52873 1 43 . 1 . 1 12 12 I H3' H 1 4.491 0.000 . 1 . . . . . 12 I H3' . 52873 1 44 . 1 . 1 12 12 I H4' H 1 4.508 0.000 . 1 . . . . . 12 I H4' . 52873 1 45 . 1 . 1 12 12 I H5'1 H 1 4.403 0.000 . 2 . . . . . 12 I H5'1 . 52873 1 46 . 1 . 1 12 12 I H5'2 H 1 4.178 0.000 . 2 . . . . . 12 I H5'2 . 52873 1 47 . 1 . 1 12 12 I H8 H 1 8.335 0.000 . 1 . . . . . 12 I H8 . 52873 1 48 . 1 . 1 12 12 I C1' C 13 90.969 0.000 . 1 . . . . . 12 I C1' . 52873 1 49 . 1 . 1 12 12 I C2 C 13 144.895 0.000 . 1 . . . . . 12 I C2 . 52873 1 50 . 1 . 1 12 12 I C2' C 13 72.907 0.000 . 1 . . . . . 12 I C2' . 52873 1 51 . 1 . 1 12 12 I C3' C 13 70.586 0.000 . 1 . . . . . 12 I C3' . 52873 1 52 . 1 . 1 12 12 I C4' C 13 80.277 0.000 . 1 . . . . . 12 I C4' . 52873 1 53 . 1 . 1 12 12 I C5' C 13 63.409 0.000 . 1 . . . . . 12 I C5' . 52873 1 54 . 1 . 1 12 12 I C8 C 13 138.769 0.000 . 1 . . . . . 12 I C8 . 52873 1 55 . 2 . 2 3 3 U H1' H 1 5.487 0.000 . 1 . . . . . 23 U H1' . 52873 1 56 . 2 . 2 3 3 U H2' H 1 4.443 0.000 . 1 . . . . . 23 U H2' . 52873 1 57 . 2 . 2 3 3 U H3' H 1 4.485 0.000 . 1 . . . . . 23 U H3' . 52873 1 58 . 2 . 2 3 3 U H4' H 1 4.388 0.000 . 1 . . . . . 23 U H4' . 52873 1 59 . 2 . 2 3 3 U H5' H 1 4.524 0.000 . 2 . . . . . 23 U H5' . 52873 1 60 . 2 . 2 3 3 U H5'' H 1 4.061 0.000 . 2 . . . . . 23 U H5'' . 52873 1 61 . 2 . 2 3 3 U H6 H 1 7.877 0.000 . 1 . . . . . 23 U H6 . 52873 1 62 . 2 . 2 3 3 U C1' C 13 91.054 0.000 . 1 . . . . . 23 U C1' . 52873 1 63 . 2 . 2 3 3 U C2' C 13 72.540 0.000 . 1 . . . . . 23 U C2' . 52873 1 64 . 2 . 2 3 3 U C3' C 13 69.434 0.000 . 1 . . . . . 23 U C3' . 52873 1 65 . 2 . 2 3 3 U C4' C 13 79.328 0.000 . 1 . . . . . 23 U C4' . 52873 1 66 . 2 . 2 3 3 U C5' C 13 61.688 0.000 . 1 . . . . . 23 U C5' . 52873 1 67 . 2 . 2 3 3 U C6 C 13 139.446 0.000 . 1 . . . . . 23 U C6 . 52873 1 68 . 2 . 2 9 9 U H1' H 1 5.469 0.000 . 1 . . . . . 29 U H1' . 52873 1 69 . 2 . 2 9 9 U H2' H 1 4.194 0.000 . 1 . . . . . 29 U H2' . 52873 1 70 . 2 . 2 9 9 U H3' H 1 4.414 0.000 . 1 . . . . . 29 U H3' . 52873 1 71 . 2 . 2 9 9 U H4' H 1 4.286 0.000 . 1 . . . . . 29 U H4' . 52873 1 72 . 2 . 2 9 9 U H5' H 1 4.296 0.000 . 2 . . . . . 29 U H5' . 52873 1 73 . 2 . 2 9 9 U H5'' H 1 3.980 0.000 . 2 . . . . . 29 U H5'' . 52873 1 74 . 2 . 2 9 9 U H6 H 1 7.455 0.000 . 1 . . . . . 29 U H6 . 52873 1 75 . 2 . 2 9 9 U C1' C 13 90.507 0.000 . 1 . . . . . 29 U C1' . 52873 1 76 . 2 . 2 9 9 U C2' C 13 73.028 0.000 . 1 . . . . . 29 U C2' . 52873 1 77 . 2 . 2 9 9 U C3' C 13 70.162 0.000 . 1 . . . . . 29 U C3' . 52873 1 78 . 2 . 2 9 9 U C4' C 13 80.081 0.000 . 1 . . . . . 29 U C4' . 52873 1 79 . 2 . 2 9 9 U C5' C 13 63.112 0.000 . 1 . . . . . 29 U C5' . 52873 1 80 . 2 . 2 9 9 U C6 C 13 137.338 0.000 . 1 . . . . . 29 U C6 . 52873 1 81 . 2 . 2 10 10 I H1' H 1 5.747 0.000 . 1 . . . . . 30 I H1' . 52873 1 82 . 2 . 2 10 10 I H2 H 1 7.513 0.000 . 1 . . . . . 30 I H2 . 52873 1 83 . 2 . 2 10 10 I H2' H 1 4.427 0.000 . 1 . . . . . 30 I H2' . 52873 1 84 . 2 . 2 10 10 I H4' H 1 4.426 0.000 . 1 . . . . . 30 I H4' . 52873 1 85 . 2 . 2 10 10 I H5'1 H 1 4.269 0.000 . 2 . . . . . 30 I H5'1 . 52873 1 86 . 2 . 2 10 10 I H5'2 H 1 4.036 0.000 . 2 . . . . . 30 I H5'2 . 52873 1 87 . 2 . 2 10 10 I H8 H 1 8.109 0.000 . 1 . . . . . 30 I H8 . 52873 1 88 . 2 . 2 10 10 I C1' C 13 87.864 0.000 . 1 . . . . . 30 I C1' . 52873 1 89 . 2 . 2 10 10 I C2 C 13 145.990 0.000 . 1 . . . . . 30 I C2 . 52873 1 90 . 2 . 2 10 10 I C2' C 13 73.428 0.000 . 1 . . . . . 30 I C2' . 52873 1 91 . 2 . 2 10 10 I C4' C 13 82.135 0.000 . 1 . . . . . 30 I C4' . 52873 1 92 . 2 . 2 10 10 I C5' C 13 64.252 0.000 . 1 . . . . . 30 I C5' . 52873 1 93 . 2 . 2 10 10 I C8 C 13 138.396 0.000 . 1 . . . . . 30 I C8 . 52873 1 94 . 2 . 2 11 11 U H1' H 1 5.601 0.000 . 1 . . . . . 31 U H1' . 52873 1 95 . 2 . 2 11 11 U H2' H 1 4.193 0.000 . 1 . . . . . 31 U H2' . 52873 1 96 . 2 . 2 11 11 U H3' H 1 4.473 0.000 . 1 . . . . . 31 U H3' . 52873 1 97 . 2 . 2 11 11 U H4' H 1 4.309 0.000 . 1 . . . . . 31 U H4' . 52873 1 98 . 2 . 2 11 11 U H5' H 1 4.016 0.000 . 2 . . . . . 31 U H5' . 52873 1 99 . 2 . 2 11 11 U H5'' H 1 4.156 0.000 . 2 . . . . . 31 U H5'' . 52873 1 100 . 2 . 2 11 11 U H6 H 1 7.557 0.000 . 1 . . . . . 31 U H6 . 52873 1 101 . 2 . 2 11 11 U C1' C 13 88.285 0.000 . 1 . . . . . 31 U C1' . 52873 1 102 . 2 . 2 11 11 U C2' C 13 73.123 0.000 . 1 . . . . . 31 U C2' . 52873 1 103 . 2 . 2 11 11 U C3' C 13 73.274 0.000 . 1 . . . . . 31 U C3' . 52873 1 104 . 2 . 2 11 11 U C4' C 13 81.878 0.000 . 1 . . . . . 31 U C4' . 52873 1 105 . 2 . 2 11 11 U C5' C 13 64.190 0.000 . 1 . . . . . 31 U C5' . 52873 1 106 . 2 . 2 11 11 U C6 C 13 140.156 0.000 . 1 . . . . . 31 U C6 . 52873 1 107 . 2 . 2 12 12 U H1' H 1 5.854 0.000 . 1 . . . . . 32 U H1' . 52873 1 108 . 2 . 2 12 12 U H2' H 1 4.342 0.000 . 1 . . . . . 32 U H2' . 52873 1 109 . 2 . 2 12 12 U H3' H 1 4.583 0.000 . 1 . . . . . 32 U H3' . 52873 1 110 . 2 . 2 12 12 U H4' H 1 4.426 0.000 . 1 . . . . . 32 U H4' . 52873 1 111 . 2 . 2 12 12 U H5' H 1 4.062 0.000 . 2 . . . . . 32 U H5' . 52873 1 112 . 2 . 2 12 12 U H5'' H 1 4.190 0.000 . 2 . . . . . 32 U H5'' . 52873 1 113 . 2 . 2 12 12 U H6 H 1 7.780 0.000 . 1 . . . . . 32 U H6 . 52873 1 114 . 2 . 2 12 12 U C1' C 13 88.284 0.000 . 1 . . . . . 32 U C1' . 52873 1 115 . 2 . 2 12 12 U C2' C 13 72.714 0.000 . 1 . . . . . 32 U C2' . 52873 1 116 . 2 . 2 12 12 U C3' C 13 73.488 0.000 . 1 . . . . . 32 U C3' . 52873 1 117 . 2 . 2 12 12 U C4' C 13 82.108 0.000 . 1 . . . . . 32 U C4' . 52873 1 118 . 2 . 2 12 12 U C5' C 13 64.577 0.000 . 1 . . . . . 32 U C5' . 52873 1 119 . 2 . 2 12 12 U C6 C 13 140.830 0.000 . 1 . . . . . 32 U C6 . 52873 1 120 . 2 . 2 13 13 U H1' H 1 5.689 0.000 . 1 . . . . . 33 U H1' . 52873 1 121 . 2 . 2 13 13 U H2' H 1 4.609 0.000 . 1 . . . . . 33 U H2' . 52873 1 122 . 2 . 2 13 13 U H4' H 1 4.467 0.000 . 1 . . . . . 33 U H4' . 52873 1 123 . 2 . 2 13 13 U H5' H 1 4.319 0.000 . 2 . . . . . 33 U H5' . 52873 1 124 . 2 . 2 13 13 U H5'' H 1 4.159 0.000 . 2 . . . . . 33 U H5'' . 52873 1 125 . 2 . 2 13 13 U H6 H 1 7.943 0.000 . 1 . . . . . 33 U H6 . 52873 1 126 . 2 . 2 13 13 U C1' C 13 89.731 0.000 . 1 . . . . . 33 U C1' . 52873 1 127 . 2 . 2 13 13 U C2' C 13 72.050 0.000 . 1 . . . . . 33 U C2' . 52873 1 128 . 2 . 2 13 13 U C4' C 13 80.849 0.000 . 1 . . . . . 33 U C4' . 52873 1 129 . 2 . 2 13 13 U C5' C 13 64.061 0.000 . 1 . . . . . 33 U C5' . 52873 1 130 . 2 . 2 13 13 U C6 C 13 140.687 0.000 . 1 . . . . . 33 U C6 . 52873 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52873 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name Iminos _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 '2D 1H-15N SOFAST-HMQC' . . . 52873 2 3 '2D NOESY with watergate and flip-back pulse' . . . 52873 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52873 2 2 $software_2 . . 52873 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 3 3 U H3 H 1 13.288 0.000 . 1 . . . . . 3 U H3 . 52873 2 2 . 1 . 1 3 3 U N3 N 15 161.730 0.000 . 1 . . . . . 3 U N3 . 52873 2 3 . 1 . 1 4 4 G H1 H 1 11.622 0.000 . 1 . . . . . 4 G H1 . 52873 2 4 . 1 . 1 4 4 G N1 N 15 145.717 0.000 . 1 . . . . . 4 G N1 . 52873 2 5 . 1 . 1 5 5 G H1 H 1 12.167 0.000 . 1 . . . . . 5 G H1 . 52873 2 6 . 1 . 1 5 5 G N1 N 15 146.998 0.000 . 1 . . . . . 5 G N1 . 52873 2 7 . 1 . 1 12 12 I H1 H 1 11.875 0.000 . 1 . . . . . 12 I H1 . 52873 2 8 . 1 . 1 12 12 I N1 N 15 170.556 0.000 . 1 . . . . . 12 I N1 . 52873 2 9 . 1 . 1 14 14 U H3 H 1 13.921 0.000 . 1 . . . . . 14 U H3 . 52873 2 10 . 1 . 1 14 14 U N3 N 15 162.513 0.000 . 1 . . . . . 14 U N3 . 52873 2 11 . 1 . 1 17 17 G H1 H 1 11.644 0.000 . 1 . . . . . 17 G H1 . 52873 2 12 . 1 . 1 17 17 G N1 N 15 146.212 0.000 . 1 . . . . . 17 G N1 . 52873 2 13 . 1 . 1 19 19 G H1 H 1 12.908 0.000 . 1 . . . . . 19 G H1 . 52873 2 14 . 1 . 1 19 19 G N1 N 15 147.185 0.000 . 1 . . . . . 19 G N1 . 52873 2 15 . 2 . 2 3 3 U H3 H 1 13.836 0.000 . 1 . . . . . 23 U H3 . 52873 2 16 . 2 . 2 3 3 U N3 N 15 162.335 0.000 . 1 . . . . . 23 U N3 . 52873 2 17 . 2 . 2 5 5 G H1 H 1 11.956 0.000 . 1 . . . . . 25 G H1 . 52873 2 18 . 2 . 2 5 5 G N1 N 15 146.844 0.000 . 1 . . . . . 25 G N1 . 52873 2 19 . 2 . 2 6 6 G H1 H 1 11.874 0.000 . 1 . . . . . 26 G H1 . 52873 2 20 . 2 . 2 6 6 G N1 N 15 146.420 0.000 . 1 . . . . . 26 G N1 . 52873 2 21 . 2 . 2 8 8 G H1 H 1 13.100 0.000 . 1 . . . . . 28 G H1 . 52873 2 22 . 2 . 2 8 8 G N1 N 15 147.963 0.000 . 1 . . . . . 28 G N1 . 52873 2 23 . 2 . 2 9 9 U H3 H 1 10.958 0.000 . 1 . . . . . 29 U H3 . 52873 2 24 . 2 . 2 9 9 U N3 N 15 157.427 0.000 . 1 . . . . . 29 U N3 . 52873 2 25 . 2 . 2 14 14 G H1 H 1 12.166 0.000 . 1 . . . . . 34 G H1 . 52873 2 26 . 2 . 2 14 14 G N1 N 15 146.972 0.000 . 1 . . . . . 34 G N1 . 52873 2 27 . 2 . 2 15 15 U H3 H 1 14.044 0.000 . 1 . . . . . 35 U H3 . 52873 2 28 . 2 . 2 15 15 U N3 N 15 162.511 0.000 . 1 . . . . . 35 U N3 . 52873 2 29 . 2 . 2 19 19 G H1 H 1 13.336 0.000 . 1 . . . . . 39 G H1 . 52873 2 30 . 2 . 2 19 19 G N1 N 15 148.162 0.000 . 1 . . . . . 39 G N1 . 52873 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 52873 _Coupling_constant_list.ID 1 _Coupling_constant_list.Name coupling_constants_1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 '2D 1H-13C HSQC' . . . 52873 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JH1'H2' . 1 1 9 9 I H1' H 1 1 . 1 1 9 9 I H2' H 1 1 0.84 . . 0.5 . . . . . . . . . . . . . 52873 1 2 3JH1'H2' . 1 1 10 10 I H1' H 1 1 . 1 1 10 10 I H2' H 1 1 4.62 . . 0.5 . . . . . . . . . . . . . 52873 1 3 3JH1'H2' . 1 1 11 11 U H1' H 1 1 . 1 1 11 11 U H2' H 1 1 5.52 . . 0.5 . . . . . . . . . . . . . 52873 1 4 3JH1'H2' . 1 1 12 12 I H1' H 1 1 . 1 1 12 12 I H2' H 1 1 2.71 . . 0.5 . . . . . . . . . . . . . 52873 1 5 3JH1'H2' . 2 2 3 3 U H1' H 1 1 . 2 2 3 3 U H2' H 1 1 0.84 . . 0.5 . . . . . . . . . . . . . 52873 1 6 3JH1'H2' . 2 2 9 9 U H1' H 1 1 . 2 2 9 9 U H2' H 1 1 1.57 . . 0.5 . . . . . . . . . . . . . 52873 1 7 3JH1'H2' . 2 2 10 10 I H1' H 1 1 . 2 2 10 10 I H2' H 1 1 5.75 . . 0.5 . . . . . . . . . . . . . 52873 1 8 3JH1'H2' . 2 2 11 11 U H1' H 1 1 . 2 2 11 11 U H2' H 1 1 5.06 . . 0.5 . . . . . . . . . . . . . 52873 1 9 3JH1'H2' . 2 2 12 12 U H1' H 1 1 . 2 2 12 12 U H2' H 1 1 5.14 . . 0.5 . . . . . . . . . . . . . 52873 1 10 3JH1'H2' . 2 2 13 13 U H1' H 1 1 . 2 2 13 13 U H2' H 1 1 0.96 . . 0.5 . . . . . . . . . . . . . 52873 1 stop_ save_ ############################ # Homonuclear NOE values # ############################ save_homonucl_NOEs_1 _Homonucl_NOE_list.Sf_category homonucl_NOEs _Homonucl_NOE_list.Sf_framecode homonucl_NOEs_1 _Homonucl_NOE_list.Entry_ID 52873 _Homonucl_NOE_list.ID 1 _Homonucl_NOE_list.Name NOESY_imino _Homonucl_NOE_list.Sample_condition_list_ID 1 _Homonucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Homonucl_NOE_list.Homonuclear_NOE_val_type 'peak height' _Homonucl_NOE_list.NOE_ref_val . _Homonucl_NOE_list.NOE_ref_description . _Homonucl_NOE_list.Details . _Homonucl_NOE_list.Text_data_format . _Homonucl_NOE_list.Text_data . loop_ _Homonucl_NOE_experiment.Experiment_ID _Homonucl_NOE_experiment.Experiment_name _Homonucl_NOE_experiment.Sample_ID _Homonucl_NOE_experiment.Sample_label _Homonucl_NOE_experiment.Sample_state _Homonucl_NOE_experiment.Entry_ID _Homonucl_NOE_experiment.Homonucl_NOE_list_ID 4 '3D HMQC-NOESY' . . . 52873 1 stop_ loop_ _Homonucl_NOE_software.Software_ID _Homonucl_NOE_software.Software_label _Homonucl_NOE_software.Method_ID _Homonucl_NOE_software.Method_label _Homonucl_NOE_software.Entry_ID _Homonucl_NOE_software.Homonucl_NOE_list_ID 1 $software_1 . . 52873 1 2 $software_2 . . 52873 1 stop_ loop_ _Homonucl_NOE.ID _Homonucl_NOE.Assembly_atom_ID_1 _Homonucl_NOE.Entity_assembly_ID_1 _Homonucl_NOE.Entity_ID_1 _Homonucl_NOE.Comp_index_ID_1 _Homonucl_NOE.Seq_ID_1 _Homonucl_NOE.Comp_ID_1 _Homonucl_NOE.Atom_ID_1 _Homonucl_NOE.Atom_type_1 _Homonucl_NOE.Atom_isotope_number_1 _Homonucl_NOE.Assembly_atom_ID_2 _Homonucl_NOE.Entity_assembly_ID_2 _Homonucl_NOE.Entity_ID_2 _Homonucl_NOE.Comp_index_ID_2 _Homonucl_NOE.Seq_ID_2 _Homonucl_NOE.Comp_ID_2 _Homonucl_NOE.Atom_ID_2 _Homonucl_NOE.Atom_type_2 _Homonucl_NOE.Atom_isotope_number_2 _Homonucl_NOE.Val _Homonucl_NOE.Val_min _Homonucl_NOE.Val_max _Homonucl_NOE.Val_err _Homonucl_NOE.Resonance_ID_1 _Homonucl_NOE.Resonance_ID_2 _Homonucl_NOE.Auth_entity_assembly_ID_1 _Homonucl_NOE.Auth_seq_ID_1 _Homonucl_NOE.Auth_comp_ID_1 _Homonucl_NOE.Auth_atom_ID_1 _Homonucl_NOE.Auth_entity_assembly_ID_2 _Homonucl_NOE.Auth_seq_ID_2 _Homonucl_NOE.Auth_comp_ID_2 _Homonucl_NOE.Auth_atom_ID_2 _Homonucl_NOE.Entry_ID _Homonucl_NOE.Homonucl_NOE_list_ID 1 . 1 1 8 8 A H2 H 1 . 1 1 9 9 I H2 H 1 584.60455 . . . . . . . . . . . . . 52873 1 2 . 1 1 8 8 A H2 H 1 . 1 1 9 9 I H1' H 1 4115.72705 . . . . . . . . . . . . . 52873 1 3 . 1 1 8 8 A H8 H 1 . 1 1 9 9 I H8 H 1 9442.19238 . . . . . . . . . . . . . 52873 1 4 . 1 1 8 8 A H1' H 1 . 1 1 9 9 I H8 H 1 22500 . . . . . . . . . . . . . 52873 1 5 . 1 1 9 9 I H3' H 1 . 1 1 9 9 I H2' H 1 44000 . . . . . . . . . . . . . 52873 1 6 . 1 1 9 9 I H2 H 1 . 2 2 13 13 U H1' H 1 23500 . . . . . . . . . . . . . 52873 1 7 . 1 1 9 9 I H2 H 1 . 1 1 10 10 I H1' H 1 22100 . . . . . . . . . . . . . 52873 1 8 . 1 1 9 9 I H3' H 1 . 1 1 10 10 I H8 H 1 17500 . . . . . . . . . . . . . 52873 1 9 . 1 1 9 9 I H1' H 1 . 1 1 9 9 I H3' H 1 11000 . . . . . . . . . . . . . 52873 1 10 . 1 1 9 9 I H8 H 1 . 1 1 9 9 I H2' H 1 9615.86328 . . . . . . . . . . . . . 52873 1 11 . 1 1 9 9 I H8 H 1 . 1 1 9 9 I H4' H 1 6626.125 . . . . . . . . . . . . . 52873 1 12 . 1 1 9 9 I H5' H 1 . 1 1 9 9 I H3' H 1 5942.65479 . . . . . . . . . . . . . 52873 1 13 . 1 1 9 9 I H1' H 1 . 1 1 10 10 I H8 H 1 3336.52515 . . . . . . . . . . . . . 52873 1 14 . 1 1 9 9 I H8 H 1 . 1 1 10 10 I H8 H 1 3208.61084 . . . . . . . . . . . . . 52873 1 15 . 1 1 9 9 I H4' H 1 . 1 1 9 9 I H3' H 1 1796.21118 . . . . . . . . . . . . . 52873 1 16 . 1 1 9 9 I H1' H 1 . 1 1 9 9 I H2' H 1 561.69934 . . . . . . . . . . . . . 52873 1 17 . 1 1 9 9 I H3' H 1 . 1 1 9 9 I H1' H 1 1002.90222 . . . . . . . . . . . . . 52873 1 18 . 1 1 9 9 I H8 H 1 . 1 1 9 9 I H1' H 1 1126.61584 . . . . . . . . . . . . . 52873 1 19 . 1 1 9 9 I H8 H 1 . 1 1 9 9 I H3' H 1 2021.1825 . . . . . . . . . . . . . 52873 1 20 . 1 1 9 9 I H2' H 1 . 1 1 9 9 I H1' H 1 2087.17773 . . . . . . . . . . . . . 52873 1 21 . 1 1 9 9 I H2' H 1 . 1 1 9 9 I H3' H 1 3211.9209 . . . . . . . . . . . . . 52873 1 22 . 1 1 9 9 I H1' H 1 . 1 1 9 9 I H4' H 1 3621.88159 . . . . . . . . . . . . . 52873 1 23 . 1 1 9 9 I H8 H 1 . 1 1 10 10 I H8 H 1 3862.16187 . . . . . . . . . . . . . 52873 1 24 . 1 1 9 9 I H1' H 1 . 1 1 9 9 I H8 H 1 27000 . . . . . . . . . . . . . 52873 1 25 . 1 1 9 9 I H2' H 1 . 1 1 10 10 I H8 H 1 100000 . . . . . . . . . . . . . 52873 1 26 . 1 1 10 10 I H1' H 1 . 1 1 10 10 I H4' H 1 31500 . . . . . . . . . . . . . 52873 1 27 . 1 1 10 10 I H8 H 1 . 1 1 10 10 I H2' H 1 27500 . . . . . . . . . . . . . 52873 1 28 . 1 1 10 10 I H2 H 1 . 2 2 12 12 U H1' H 1 17400 . . . . . . . . . . . . . 52873 1 29 . 1 1 10 10 I H5'' H 1 . 1 1 10 10 I H1' H 1 17000 . . . . . . . . . . . . . 52873 1 30 . 1 1 10 10 I H4' H 1 . 1 1 9 9 I H1' H 1 15800 . . . . . . . . . . . . . 52873 1 31 . 1 1 10 10 I H1' H 1 . 1 1 10 10 I H2' H 1 13500 . . . . . . . . . . . . . 52873 1 32 . 1 1 10 10 I H2' H 1 . 1 1 10 10 I H1' H 1 9786.16895 . . . . . . . . . . . . . 52873 1 33 . 1 1 10 10 I H8 H 1 . 1 1 9 9 I H1' H 1 8001.40918 . . . . . . . . . . . . . 52873 1 34 . 1 1 10 10 I H3' H 1 . 1 1 10 10 I H1' H 1 4947.60986 . . . . . . . . . . . . . 52873 1 35 . 1 1 10 10 I H3' H 1 . 1 1 10 10 I H8 H 1 4931.64844 . . . . . . . . . . . . . 52873 1 36 . 1 1 10 10 I H2' H 1 . 1 1 10 10 I H8 H 1 4644.09424 . . . . . . . . . . . . . 52873 1 37 . 1 1 10 10 I H8 H 1 . 1 1 9 9 I H2' H 1 4418.4126 . . . . . . . . . . . . . 52873 1 38 . 1 1 10 10 I H8 H 1 . 1 1 10 10 I H1' H 1 3584.90259 . . . . . . . . . . . . . 52873 1 39 . 1 1 10 10 I H8 H 1 . 1 1 10 10 I H4' H 1 3337.59839 . . . . . . . . . . . . . 52873 1 40 . 1 1 10 10 I H1' H 1 . 1 1 9 9 I H2 H 1 340.82867 . . . . . . . . . . . . . 52873 1 41 . 1 1 10 10 I H1' H 1 . 1 1 10 10 I H2 H 1 31.04522 . . . . . . . . . . . . . 52873 1 42 . 1 1 10 10 I H8 H 1 . 1 1 10 10 I H5'' H 1 3602.28442 . . . . . . . . . . . . . 52873 1 43 . 1 1 10 10 I H1' H 1 . 1 1 11 11 U H6 H 1 8220.00879 . . . . . . . . . . . . . 52873 1 44 . 1 1 10 10 I H8 H 1 . 1 1 9 9 I H3' H 1 8797.30664 . . . . . . . . . . . . . 52873 1 45 . 1 1 10 10 I H2' H 1 . 1 1 10 10 I H2 H 1 18100 . . . . . . . . . . . . . 52873 1 46 . 1 1 10 10 I H1' H 1 . 1 1 10 10 I H8 H 1 88600 . . . . . . . . . . . . . 52873 1 47 . 1 1 11 11 U H6 H 1 . 1 1 12 12 I H1' H 1 25500 . . . . . . . . . . . . . 52873 1 48 . 1 1 11 11 U H1' H 1 . 1 1 11 11 U H2' H 1 19400 . . . . . . . . . . . . . 52873 1 49 . 1 1 11 11 U H2' H 1 . 1 1 12 12 I H8 H 1 17100 . . . . . . . . . . . . . 52873 1 50 . 1 1 11 11 U H6 H 1 . 1 1 11 11 U H5'' H 1 11500 . . . . . . . . . . . . . 52873 1 51 . 1 1 11 11 U H6 H 1 . 1 1 10 10 I H1' H 1 11100 . . . . . . . . . . . . . 52873 1 52 . 1 1 11 11 U H6 H 1 . 1 1 12 12 I H2' H 1 10700 . . . . . . . . . . . . . 52873 1 53 . 1 1 11 11 U H6 H 1 . 1 1 11 11 U H3' H 1 10300 . . . . . . . . . . . . . 52873 1 54 . 1 1 11 11 U H6 H 1 . 1 1 11 11 U H2' H 1 2405.23779 . . . . . . . . . . . . . 52873 1 55 . 1 1 11 11 U H6 H 1 . 1 1 10 10 I H2' H 1 1512.36328 . . . . . . . . . . . . . 52873 1 56 . 1 1 11 11 U H1' H 1 . 1 1 10 10 I H2 H 1 156.32864 . . . . . . . . . . . . . 52873 1 57 . 1 1 11 11 U H6 H 1 . 1 1 11 11 U H1' H 1 2661.79639 . . . . . . . . . . . . . 52873 1 58 . 1 1 11 11 U H1' H 1 . 1 1 11 11 U H6 H 1 4791.22461 . . . . . . . . . . . . . 52873 1 59 . 1 1 11 11 U H1' H 1 . 1 1 11 11 U H4' H 1 6521.08594 . . . . . . . . . . . . . 52873 1 60 . 1 1 11 11 U H3' H 1 . 1 1 11 11 U H1' H 1 17500 . . . . . . . . . . . . . 52873 1 61 . 1 1 11 11 U H6 H 1 . 1 1 12 12 I H8 H 1 18000 . . . . . . . . . . . . . 52873 1 62 . 1 1 11 11 U H2' H 1 . 1 1 11 11 U H6 H 1 20700 . . . . . . . . . . . . . 52873 1 63 . 1 1 11 11 U H1' H 1 . 1 1 12 12 I H8 H 1 21800 . . . . . . . . . . . . . 52873 1 64 . 1 1 11 11 U H4' H 1 . 1 1 11 11 U H1' H 1 27000 . . . . . . . . . . . . . 52873 1 65 . 1 1 11 11 U H3' H 1 . 1 1 11 11 U H6 H 1 41200 . . . . . . . . . . . . . 52873 1 66 . 1 1 12 12 I H3' H 1 . 1 1 12 12 I H1' H 1 90900 . . . . . . . . . . . . . 52873 1 67 . 1 1 12 12 I H8 H 1 . 1 1 11 11 U H1' H 1 38000 . . . . . . . . . . . . . 52873 1 68 . 1 1 12 12 I H8 H 1 . 1 1 12 12 I H1' H 1 17900 . . . . . . . . . . . . . 52873 1 69 . 1 1 12 12 I H5' H 1 . 1 1 12 12 I H1' H 1 15200 . . . . . . . . . . . . . 52873 1 70 . 1 1 12 12 I H8 H 1 . 1 1 11 11 U H2' H 1 12600 . . . . . . . . . . . . . 52873 1 71 . 1 1 12 12 I H8 H 1 . 1 1 12 12 I H5'' H 1 10700 . . . . . . . . . . . . . 52873 1 72 . 1 1 12 12 I H1' H 1 . 1 1 12 12 I H2' H 1 8338.60449 . . . . . . . . . . . . . 52873 1 73 . 1 1 12 12 I H8 H 1 . 1 1 11 11 U H4' H 1 7711.5 . . . . . . . . . . . . . 52873 1 74 . 1 1 12 12 I H8 H 1 . 1 1 12 12 I H3' H 1 6476.50049 . . . . . . . . . . . . . 52873 1 75 . 1 1 12 12 I H1' H 1 . 1 1 12 12 I H4' H 1 1853.25 . . . . . . . . . . . . . 52873 1 76 . 1 1 12 12 I H8 H 1 . 1 1 12 12 I H5' H 1 1824.948 . . . . . . . . . . . . . 52873 1 77 . 1 1 12 12 I H1' H 1 . 1 1 12 12 I H5' H 1 1470.375 . . . . . . . . . . . . . 52873 1 78 . 1 1 12 12 I H1' H 1 . 1 1 12 12 I H3' H 1 1380.18677 . . . . . . . . . . . . . 52873 1 79 . 1 1 12 12 I H1' H 1 . 1 1 12 12 I H2' H 1 2955.64136 . . . . . . . . . . . . . 52873 1 80 . 1 1 12 12 I H1' H 1 . 2 2 10 10 I H2 H 1 5820.92236 . . . . . . . . . . . . . 52873 1 81 . 1 1 12 12 I H8 H 1 . 1 1 11 11 U H6 H 1 9774.19531 . . . . . . . . . . . . . 52873 1 82 . 1 1 12 12 I H1' H 1 . 1 1 12 12 I H8 H 1 29200 . . . . . . . . . . . . . 52873 1 83 . 1 1 13 13 C H6 H 1 . 1 1 12 12 I H3' H 1 6653.86377 . . . . . . . . . . . . . 52873 1 84 . 1 1 13 13 C H1' H 1 . 1 1 12 12 I H2 H 1 17500 . . . . . . . . . . . . . 52873 1 85 . 2 2 2 2 C H1' H 1 . 2 2 3 3 U H6 H 1 15100 . . . . . . . . . . . . . 52873 1 86 . 2 2 3 3 U H5' H 1 . 2 2 3 3 U H5'' H 1 34100 . . . . . . . . . . . . . 52873 1 87 . 2 2 3 3 U H4' H 1 . 2 2 3 3 U H5'' H 1 10300 . . . . . . . . . . . . . 52873 1 88 . 2 2 3 3 U H1' H 1 . 2 2 3 3 U H4' H 1 4308.67041 . . . . . . . . . . . . . 52873 1 89 . 2 2 3 3 U H6 H 1 . 2 2 3 3 U H1' H 1 3224.17773 . . . . . . . . . . . . . 52873 1 90 . 2 2 3 3 U H5'' H 1 . 2 2 3 3 U H5' H 1 3763.73291 . . . . . . . . . . . . . 52873 1 91 . 2 2 3 3 U H1' H 1 . 2 2 3 3 U H6 H 1 5058.3335 . . . . . . . . . . . . . 52873 1 92 . 2 2 8 8 G H8 H 1 . 2 2 9 9 U H6 H 1 11900 . . . . . . . . . . . . . 52873 1 93 . 2 2 9 9 U H2' H 1 . 2 2 9 9 U H3' H 1 40800 . . . . . . . . . . . . . 52873 1 94 . 2 2 9 9 U H4' H 1 . 2 2 9 9 U H1' H 1 28700 . . . . . . . . . . . . . 52873 1 95 . 2 2 9 9 U H3' H 1 . 2 2 10 10 I H8 H 1 15500 . . . . . . . . . . . . . 52873 1 96 . 2 2 9 9 U H5' H 1 . 2 2 9 9 U H3' H 1 12900 . . . . . . . . . . . . . 52873 1 97 . 2 2 9 9 U H1' H 1 . 2 2 9 9 U H4' H 1 11600 . . . . . . . . . . . . . 52873 1 98 . 2 2 9 9 U H6 H 1 . 2 2 9 9 U H4' H 1 10100 . . . . . . . . . . . . . 52873 1 99 . 2 2 9 9 U H6 H 1 . 2 2 10 10 I H8 H 1 9575.53125 . . . . . . . . . . . . . 52873 1 100 . 2 2 9 9 U H1' H 1 . 2 2 9 9 U H3' H 1 4893.15527 . . . . . . . . . . . . . 52873 1 101 . 2 2 9 9 U H2' H 1 . 2 2 9 9 U H1' H 1 2021.61255 . . . . . . . . . . . . . 52873 1 102 . 2 2 9 9 U H5' H 1 . 2 2 9 9 U H4' H 1 2016.43823 . . . . . . . . . . . . . 52873 1 103 . 2 2 9 9 U H6 H 1 . 2 2 9 9 U H3' H 1 475.5484 . . . . . . . . . . . . . 52873 1 104 . 2 2 9 9 U H4' H 1 . 2 2 9 9 U H3' H 1 584.99463 . . . . . . . . . . . . . 52873 1 105 . 2 2 9 9 U H2' H 1 . 2 2 9 9 U H6 H 1 938.98877 . . . . . . . . . . . . . 52873 1 106 . 2 2 9 9 U H1' H 1 . 2 2 9 9 U H2' H 1 1427.58936 . . . . . . . . . . . . . 52873 1 107 . 2 2 9 9 U H3' H 1 . 2 2 9 9 U H6 H 1 3777.10352 . . . . . . . . . . . . . 52873 1 108 . 2 2 9 9 U H6 H 1 . 2 2 9 9 U H1' H 1 4903.1001 . . . . . . . . . . . . . 52873 1 109 . 2 2 9 9 U H3' H 1 . 2 2 9 9 U H1' H 1 5596.68652 . . . . . . . . . . . . . 52873 1 110 . 2 2 9 9 U H2' H 1 . 2 2 10 10 I H8 H 1 6764.05469 . . . . . . . . . . . . . 52873 1 111 . 2 2 9 9 U H6 H 1 . 2 2 9 9 U H2' H 1 11800 . . . . . . . . . . . . . 52873 1 112 . 2 2 9 9 U H1' H 1 . 2 2 9 9 U H6 H 1 12300 . . . . . . . . . . . . . 52873 1 113 . 2 2 9 9 U H1' H 1 . 2 2 10 10 I H8 H 1 13000 . . . . . . . . . . . . . 52873 1 114 . 2 2 10 10 I H8 H 1 . 2 2 10 10 I H1' H 1 149000 . . . . . . . . . . . . . 52873 1 115 . 2 2 10 10 I H1' H 1 . 1 1 12 12 I H2 H 1 29300 . . . . . . . . . . . . . 52873 1 116 . 2 2 10 10 I H2' H 1 . 2 2 11 11 U H6 H 1 16500 . . . . . . . . . . . . . 52873 1 117 . 2 2 10 10 I H2' H 1 . 2 2 10 10 I H1' H 1 15100 . . . . . . . . . . . . . 52873 1 118 . 2 2 10 10 I H4' H 1 . 2 2 10 10 I H1' H 1 14900 . . . . . . . . . . . . . 52873 1 119 . 2 2 10 10 I H3' H 1 . 2 2 10 10 I H1' H 1 14500 . . . . . . . . . . . . . 52873 1 120 . 2 2 10 10 I H8 H 1 . 2 2 10 10 I H3' H 1 12200 . . . . . . . . . . . . . 52873 1 121 . 2 2 10 10 I H8 H 1 . 2 2 9 9 U H3' H 1 10300 . . . . . . . . . . . . . 52873 1 122 . 2 2 10 10 I H3' H 1 . 2 2 10 10 I H8 H 1 9458.54004 . . . . . . . . . . . . . 52873 1 123 . 2 2 10 10 I H8 H 1 . 2 2 9 9 U H1' H 1 8111.40186 . . . . . . . . . . . . . 52873 1 124 . 2 2 10 10 I H8 H 1 . 2 2 10 10 I H5' H 1 7211.4541 . . . . . . . . . . . . . 52873 1 125 . 2 2 10 10 I H1' H 1 . 2 2 10 10 I H2' H 1 5268.4873 . . . . . . . . . . . . . 52873 1 126 . 2 2 10 10 I H8 H 1 . 2 2 9 9 U H2' H 1 4901.27148 . . . . . . . . . . . . . 52873 1 127 . 2 2 10 10 I H8 H 1 . 2 2 10 10 I H2' H 1 2678.60645 . . . . . . . . . . . . . 52873 1 128 . 2 2 10 10 I H2' H 1 . 1 1 12 12 I H2 H 1 1723.82532 . . . . . . . . . . . . . 52873 1 129 . 2 2 10 10 I H1' H 1 . 2 2 10 10 I H4' H 1 2985.20898 . . . . . . . . . . . . . 52873 1 130 . 2 2 10 10 I H1' H 1 . 2 2 10 10 I H8 H 1 5857.86963 . . . . . . . . . . . . . 52873 1 131 . 2 2 10 10 I H2' H 1 . 2 2 10 10 I H8 H 1 6204.54102 . . . . . . . . . . . . . 52873 1 132 . 2 2 10 10 I H8 H 1 . 2 2 11 11 U H6 H 1 8718.90527 . . . . . . . . . . . . . 52873 1 133 . 2 2 10 10 I H3' H 1 . 2 2 10 10 I H2 H 1 11800 . . . . . . . . . . . . . 52873 1 134 . 2 2 10 10 I H1' H 1 . 2 2 10 10 I H2 H 1 17100 . . . . . . . . . . . . . 52873 1 135 . 2 2 10 10 I H2' H 1 . 2 2 10 10 I H2 H 1 23200 . . . . . . . . . . . . . 52873 1 136 . 2 2 10 10 I H1' H 1 . 2 2 11 11 U H6 H 1 37700 . . . . . . . . . . . . . 52873 1 137 . 2 2 10 10 I H3' H 1 . 2 2 11 11 U H6 H 1 60800 . . . . . . . . . . . . . 52873 1 138 . 2 2 11 11 U H6 H 1 . 2 2 11 11 U H2' H 1 91200 . . . . . . . . . . . . . 52873 1 139 . 2 2 11 11 U H6 H 1 . 2 2 11 11 U H1' H 1 66800 . . . . . . . . . . . . . 52873 1 140 . 2 2 11 11 U H2' H 1 . 2 2 11 11 U H3' H 1 39800 . . . . . . . . . . . . . 52873 1 141 . 2 2 11 11 U H6 H 1 . 2 2 11 11 U H3' H 1 21200 . . . . . . . . . . . . . 52873 1 142 . 2 2 11 11 U H6 H 1 . 2 2 11 11 U H5' H 1 17500 . . . . . . . . . . . . . 52873 1 143 . 2 2 11 11 U H6 H 1 . 2 2 11 11 U H4' H 1 12600 . . . . . . . . . . . . . 52873 1 144 . 2 2 11 11 U H1' H 1 . 2 2 11 11 U H4' H 1 12500 . . . . . . . . . . . . . 52873 1 145 . 2 2 11 11 U H3' H 1 . 2 2 11 11 U H1' H 1 12000 . . . . . . . . . . . . . 52873 1 146 . 2 2 11 11 U H1' H 1 . 2 2 11 11 U H3' H 1 10600 . . . . . . . . . . . . . 52873 1 147 . 2 2 11 11 U H4' H 1 . 2 2 11 11 U H1' H 1 5243.02393 . . . . . . . . . . . . . 52873 1 148 . 2 2 11 11 U H2' H 1 . 2 2 11 11 U H6 H 1 3081.13672 . . . . . . . . . . . . . 52873 1 149 . 2 2 11 11 U H6 H 1 . 2 2 10 10 I H1' H 1 676.77649 . . . . . . . . . . . . . 52873 1 150 . 2 2 11 11 U H2' H 1 . 2 2 11 11 U H1' H 1 363.34659 . . . . . . . . . . . . . 52873 1 151 . 2 2 11 11 U H1' H 1 . 2 2 10 10 I H2 H 1 177.47594 . . . . . . . . . . . . . 52873 1 152 . 2 2 11 11 U H6 H 1 . 2 2 10 10 I H8 H 1 3777.58203 . . . . . . . . . . . . . 52873 1 153 . 2 2 11 11 U H1' H 1 . 2 2 12 12 U H6 H 1 5021.479 . . . . . . . . . . . . . 52873 1 154 . 2 2 11 11 U H1' H 1 . 2 2 11 11 U H6 H 1 30100 . . . . . . . . . . . . . 52873 1 155 . 2 2 11 11 U H5' H 1 . 2 2 11 11 U H6 H 1 54600 . . . . . . . . . . . . . 52873 1 156 . 2 2 11 11 U H3' H 1 . 2 2 12 12 U H6 H 1 59100 . . . . . . . . . . . . . 52873 1 157 . 2 2 12 12 U H1' H 1 . 2 2 12 12 U H2' H 1 65700 . . . . . . . . . . . . . 52873 1 158 . 2 2 12 12 U H6 H 1 . 2 2 12 12 U H2' H 1 62800 . . . . . . . . . . . . . 52873 1 159 . 2 2 12 12 U H3' H 1 . 2 2 12 12 U H6 H 1 59800 . . . . . . . . . . . . . 52873 1 160 . 2 2 12 12 U H6 H 1 . 2 2 12 12 U H5' H 1 29800 . . . . . . . . . . . . . 52873 1 161 . 2 2 12 12 U H1' H 1 . 2 2 12 12 U H4' H 1 23100 . . . . . . . . . . . . . 52873 1 162 . 2 2 12 12 U H6 H 1 . 2 2 12 12 U H3' H 1 11200 . . . . . . . . . . . . . 52873 1 163 . 2 2 12 12 U H1' H 1 . 2 2 12 12 U H3' H 1 7841.54199 . . . . . . . . . . . . . 52873 1 164 . 2 2 12 12 U H6 H 1 . 2 2 12 12 U H4' H 1 5812.38916 . . . . . . . . . . . . . 52873 1 165 . 2 2 12 12 U H1' H 1 . 2 2 12 12 U H6 H 1 849.84186 . . . . . . . . . . . . . 52873 1 166 . 2 2 12 12 U H6 H 1 . 2 2 11 11 U H1' H 1 805.10382 . . . . . . . . . . . . . 52873 1 167 . 2 2 12 12 U H2' H 1 . 2 2 13 13 U H6 H 1 348.4288 . . . . . . . . . . . . . 52873 1 168 . 2 2 12 12 U H2' H 1 . 2 2 12 12 U H1' H 1 82.68057 . . . . . . . . . . . . . 52873 1 169 . 2 2 12 12 U H1' H 1 . 2 2 13 13 U H6 H 1 4594.61914 . . . . . . . . . . . . . 52873 1 170 . 2 2 12 12 U H6 H 1 . 2 2 12 12 U H1' H 1 5019.41504 . . . . . . . . . . . . . 52873 1 171 . 2 2 12 12 U H5'' H 1 . 2 2 12 12 U H1' H 1 9415.48828 . . . . . . . . . . . . . 52873 1 172 . 2 2 12 12 U H6 H 1 . 2 2 11 11 U H2' H 1 43400 . . . . . . . . . . . . . 52873 1 173 . 2 2 12 12 U H2' H 1 . 2 2 12 12 U H6 H 1 450000 . . . . . . . . . . . . . 52873 1 174 . 2 2 13 13 U H6 H 1 . 2 2 12 12 U H2' H 1 492000 . . . . . . . . . . . . . 52873 1 175 . 2 2 13 13 U H6 H 1 . 2 2 13 13 U H2' H 1 10300 . . . . . . . . . . . . . 52873 1 176 . 2 2 13 13 U H1' H 1 . 2 2 13 13 U H4' H 1 9899.03418 . . . . . . . . . . . . . 52873 1 177 . 2 2 13 13 U H1' H 1 . 2 2 13 13 U H2' H 1 5360.10059 . . . . . . . . . . . . . 52873 1 178 . 2 2 13 13 U H4' H 1 . 2 2 13 13 U H1' H 1 3004.11621 . . . . . . . . . . . . . 52873 1 179 . 2 2 13 13 U H6 H 1 . 2 2 13 13 U H5' H 1 652.84021 . . . . . . . . . . . . . 52873 1 180 . 2 2 13 13 U H6 H 1 . 2 2 13 13 U H1' H 1 1453.83838 . . . . . . . . . . . . . 52873 1 181 . 2 2 13 13 U H2' H 1 . 2 2 13 13 U H1' H 1 1914.34839 . . . . . . . . . . . . . 52873 1 182 . 2 2 13 13 U H6 H 1 . 2 2 12 12 U H1' H 1 2052.87769 . . . . . . . . . . . . . 52873 1 183 . 2 2 13 13 U H6 H 1 . 2 2 12 12 U H6 H 1 5193.84131 . . . . . . . . . . . . . 52873 1 184 . 2 2 13 13 U H2' H 1 . 2 2 13 13 U H6 H 1 5291.16699 . . . . . . . . . . . . . 52873 1 185 . 2 2 13 13 U H1' H 1 . 1 1 9 9 I H2 H 1 6196.20898 . . . . . . . . . . . . . 52873 1 186 . 2 2 13 13 U H1' H 1 . 2 2 13 13 U H6 H 1 13000 . . . . . . . . . . . . . 52873 1 187 . 2 2 14 14 G H8 H 1 . 2 2 13 13 U H1' H 1 148000 . . . . . . . . . . . . . 52873 1 188 . 2 2 14 14 G H8 H 1 . 2 2 13 13 U H2' H 1 5208.32178 . . . . . . . . . . . . . 52873 1 stop_ save_ save_homonucl_NOEs_2 _Homonucl_NOE_list.Sf_category homonucl_NOEs _Homonucl_NOE_list.Sf_framecode homonucl_NOEs_2 _Homonucl_NOE_list.Entry_ID 52873 _Homonucl_NOE_list.ID 2 _Homonucl_NOE_list.Name 'non-exchangeable NOEs' _Homonucl_NOE_list.Sample_condition_list_ID 2 _Homonucl_NOE_list.Sample_condition_list_label $sample_conditions_2 _Homonucl_NOE_list.Homonuclear_NOE_val_type 'peak height' _Homonucl_NOE_list.NOE_ref_val . _Homonucl_NOE_list.NOE_ref_description . _Homonucl_NOE_list.Details . _Homonucl_NOE_list.Text_data_format . _Homonucl_NOE_list.Text_data . loop_ _Homonucl_NOE_experiment.Experiment_ID _Homonucl_NOE_experiment.Experiment_name _Homonucl_NOE_experiment.Sample_ID _Homonucl_NOE_experiment.Sample_label _Homonucl_NOE_experiment.Sample_state _Homonucl_NOE_experiment.Entry_ID _Homonucl_NOE_experiment.Homonucl_NOE_list_ID 4 '3D HMQC-NOESY' . . . 52873 2 stop_ loop_ _Homonucl_NOE_software.Software_ID _Homonucl_NOE_software.Software_label _Homonucl_NOE_software.Method_ID _Homonucl_NOE_software.Method_label _Homonucl_NOE_software.Entry_ID _Homonucl_NOE_software.Homonucl_NOE_list_ID 1 $software_1 . . 52873 2 2 $software_2 . . 52873 2 stop_ loop_ _Homonucl_NOE.ID _Homonucl_NOE.Assembly_atom_ID_1 _Homonucl_NOE.Entity_assembly_ID_1 _Homonucl_NOE.Entity_ID_1 _Homonucl_NOE.Comp_index_ID_1 _Homonucl_NOE.Seq_ID_1 _Homonucl_NOE.Comp_ID_1 _Homonucl_NOE.Atom_ID_1 _Homonucl_NOE.Atom_type_1 _Homonucl_NOE.Atom_isotope_number_1 _Homonucl_NOE.Assembly_atom_ID_2 _Homonucl_NOE.Entity_assembly_ID_2 _Homonucl_NOE.Entity_ID_2 _Homonucl_NOE.Comp_index_ID_2 _Homonucl_NOE.Seq_ID_2 _Homonucl_NOE.Comp_ID_2 _Homonucl_NOE.Atom_ID_2 _Homonucl_NOE.Atom_type_2 _Homonucl_NOE.Atom_isotope_number_2 _Homonucl_NOE.Val _Homonucl_NOE.Val_min _Homonucl_NOE.Val_max _Homonucl_NOE.Val_err _Homonucl_NOE.Resonance_ID_1 _Homonucl_NOE.Resonance_ID_2 _Homonucl_NOE.Auth_entity_assembly_ID_1 _Homonucl_NOE.Auth_seq_ID_1 _Homonucl_NOE.Auth_comp_ID_1 _Homonucl_NOE.Auth_atom_ID_1 _Homonucl_NOE.Auth_entity_assembly_ID_2 _Homonucl_NOE.Auth_seq_ID_2 _Homonucl_NOE.Auth_comp_ID_2 _Homonucl_NOE.Auth_atom_ID_2 _Homonucl_NOE.Entry_ID _Homonucl_NOE.Homonucl_NOE_list_ID 1 . 1 1 3 3 U H3 H 1 . 1 1 4 4 G H1 H 1 1.77E+04 . . . . . . . . . . . . . 52873 2 2 . 1 1 5 5 G H1 H 1 . 1 1 4 4 G H1 H 1 2.89E+04 . . . . . . . . . . . . . 52873 2 3 . 1 1 12 12 I H1 H 1 . 2 2 9 9 U H3 H 1 3.29E+04 . . . . . . . . . . . . . 52873 2 4 . 1 1 14 14 U H3 H 1 . 2 2 6 6 G H1 H 1 3.59E+04 . . . . . . . . . . . . . 52873 2 5 . 1 1 14 14 U H3 H 1 . 2 2 8 8 G H1 H 1 5.78E+04 . . . . . . . . . . . . . 52873 2 6 . 2 2 3 3 U H3 H 1 . 1 1 17 17 G H1 H 1 3.52E+04 . . . . . . . . . . . . . 52873 2 7 . 2 2 3 3 U H3 H 1 . 1 1 19 19 G H1 H 1 5.76E+04 . . . . . . . . . . . . . 52873 2 8 . 2 2 8 8 G H1 H 1 . 1 1 12 12 I H1 H 1 1.93E+04 . . . . . . . . . . . . . 52873 2 9 . 2 2 8 8 G H1 H 1 . 2 2 9 9 U H3 H 1 4.45E+04 . . . . . . . . . . . . . 52873 2 10 . 2 2 15 15 U H3 H 1 . 1 1 5 5 G H1 H 1 9.68E+04 . . . . . . . . . . . . . 52873 2 11 . 2 2 15 15 U H3 H 1 . 2 2 14 14 G H1 H 1 9.55E+04 . . . . . . . . . . . . . 52873 2 stop_ save_