data_34991 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34991 _Entry.Title ; SARS-CoV-2 omicron stem-loop-II-motif (s2m_omicron) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-04-23 _Entry.Accession_date 2025-04-23 _Entry.Last_release_date 2025-08-21 _Entry.Original_release_date 2025-08-21 _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 NMR' _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 T. Matzel T. . . . 34991 2 H. Schwalbe H. . . . 34991 3 A. Oxenfarth A. . . . 34991 4 M. 'Wirtz Martin' M. A. . . 34991 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RNA . 34991 SARS-CoV-2 . 34991 omicron . 34991 s2m . 34991 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 34991 spectral_peak_list 1 34991 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 116 34991 '15N chemical shifts' 33 34991 '1H chemical shifts' 185 34991 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 . . 2025-10-02 . original BMRB . 34991 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9QZJ 'BMRB Entry Tracking System' 34991 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34991 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40973458 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Integrated NMR and MD structure and dynamics of the stem loop II motif (s2m) from the Omicron variant of SARS-CoV-2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev RNA _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 2025 _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 T. Matzel T. . . . 34991 1 2 J. Makowski J. A. . . 34991 1 3 A. Kensinger A. . . . 34991 1 4 A. Oxenfarth A. . . . 34991 1 5 M. 'Wirtz Martin' M. A. . . 34991 1 6 J. Evanseck J. . . . 34991 1 7 H. Schwalbe H. . . . 34991 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34991 _Assembly.ID 1 _Assembly.Name s2m_omicron _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 . _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 unit_1 1 $entity_1 A A yes . . . . . . 34991 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34991 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGUUCACCUACAGUGAACC ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6037.649 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 34991 1 2 . G . 34991 1 3 . U . 34991 1 4 . U . 34991 1 5 . C . 34991 1 6 . A . 34991 1 7 . C . 34991 1 8 . C . 34991 1 9 . U . 34991 1 10 . A . 34991 1 11 . C . 34991 1 12 . A . 34991 1 13 . G . 34991 1 14 . U . 34991 1 15 . G . 34991 1 16 . A . 34991 1 17 . A . 34991 1 18 . C . 34991 1 19 . C . 34991 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . G 1 1 34991 1 . G 2 2 34991 1 . U 3 3 34991 1 . U 4 4 34991 1 . C 5 5 34991 1 . A 6 6 34991 1 . C 7 7 34991 1 . C 8 8 34991 1 . U 9 9 34991 1 . A 10 10 34991 1 . C 11 11 34991 1 . A 12 12 34991 1 . G 13 13 34991 1 . U 14 14 34991 1 . G 15 15 34991 1 . A 16 16 34991 1 . A 17 17 34991 1 . C 18 18 34991 1 . C 19 19 34991 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34991 _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 . 2901879 organism . 'Severe acute respiratory syndrome coronavirus' 'SARS coronavirus' . . Viruses . Betacoronavirus 'Betacoronavirus pandemicum' . . . . . . . . . . . . . 34991 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 34991 _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' . . . . . . . . . . . . . . . . 34991 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34991 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 uM s2m_omicron, 50 mM potassium chloride, 25 mM potassium phosphate, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 s2m_omicron 'natural abundance' 1 $assembly 1 $entity_1 . . 50 . . uM . . . . 34991 1 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34991 1 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34991 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34991 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '700 uM [U-13C; U-15N] s2m_omicron, 50 mM potassium chloride, 25 mM potassium phosphate, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 s2m_omicron '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 700 . . uM . . . . 34991 2 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34991 2 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34991 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34991 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '680 uM [U-13C; U-15N] s2m_omicron, 50 mM potassium chloride, 25 mM potassium phosphate, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 s2m_omicron '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 680 . . uM . . . . 34991 3 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34991 3 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34991 3 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 34991 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 125 . mM 34991 1 pH 6.2 . pH 34991 1 pressure 1 . atm 34991 1 temperature 278 . K 34991 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 34991 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 125 . mM 34991 2 pH 6.2 . pH 34991 2 pressure 1 . atm 34991 2 temperature 298 . K 34991 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34991 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34991 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34991 1 processing . 34991 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34991 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee W, Tonelli M, Markley JL' . . 34991 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34991 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34991 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34991 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34991 3 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 34991 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34991 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34991 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 34991 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 34991 _NMR_spectrometer.ID 5 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34991 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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_1 Bruker 'AVANCE III' . 800 . . . 34991 1 2 NMR_spectrometer_2 Bruker 'AVANCE III HD' . 800 . . . 34991 1 3 NMR_spectrometer_3 Bruker 'AVANCE III HD' . 600 . . . 34991 1 4 NMR_spectrometer_4 Bruker 'AVANCE III HD' . 700 . . . 34991 1 5 NMR_spectrometer_5 Bruker 'AVANCE NEO' . 600 . . . 34991 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 34991 _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-15N HSQC NH2 only' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34991 1 2 BEST-TROSY no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34991 1 3 '1H-15N CPMG-NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34991 1 4 HNN-COSY no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34991 1 5 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34991 1 6 '3D 1H-13C NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34991 1 7 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34991 1 8 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34991 1 9 BEST-TROSY no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34991 1 10 CNC no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34991 1 11 '1H-15N CPMG-NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34991 1 12 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34991 1 13 HCCNH no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34991 1 14 '3D HCN' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34991 1 15 '2D NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34991 1 16 fw-HCCH-TOCSY no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 34991 1 17 '2D NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34991 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 34991 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.251449530 . . . . . 34991 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 34991 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 34991 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_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 34991 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Assignment of exchangeable protons at low temperature' _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-15N HSQC NH2 only' . . . 34991 1 2 BEST-TROSY . . . 34991 1 3 '1H-15N CPMG-NOESY' . . . 34991 1 4 HNN-COSY . . . 34991 1 5 '2D NOESY' . . . 34991 1 6 '3D 1H-13C NOESY' . . . 34991 1 7 '2D 1H-13C HSQC aliphatic' . . . 34991 1 8 '2D 1H-13C HSQC aromatic' . . . 34991 1 9 BEST-TROSY . . . 34991 1 10 CNC . . . 34991 1 11 '1H-15N CPMG-NOESY' . . . 34991 1 12 '2D 1H-1H TOCSY' . . . 34991 1 13 HCCNH . . . 34991 1 14 '3D HCN' . . . 34991 1 15 '2D NOESY' . . . 34991 1 16 fw-HCCH-TOCSY . . . 34991 1 17 '2D NOESY' . . . 34991 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 1 1 G H1 H 1 12.899 0.00 . 1 . . . . A 1 G H1 . 34991 1 2 . 1 . 1 1 1 G N1 N 15 147.245 0.03 . 1 . . . . A 1 G N1 . 34991 1 3 . 1 . 1 2 2 G H1 H 1 13.457 0.00 . 1 . . . . A 2 G H1 . 34991 1 4 . 1 . 1 2 2 G N1 N 15 148.326 0.02 . 1 . . . . A 2 G N1 . 34991 1 5 . 1 . 1 3 3 U H3 H 1 14.423 0.01 . 1 . . . . A 3 U H3 . 34991 1 6 . 1 . 1 3 3 U N3 N 15 162.597 0.06 . 1 . . . . A 3 U N3 . 34991 1 7 . 1 . 1 4 4 U H3 H 1 13.848 0.00 . 1 . . . . A 4 U H3 . 34991 1 8 . 1 . 1 4 4 U N3 N 15 163.041 0.07 . 1 . . . . A 4 U N3 . 34991 1 9 . 1 . 1 5 5 C H6 H 1 7.913 0.00 . 1 . . . . A 5 C H6 . 34991 1 10 . 1 . 1 5 5 C H41 H 1 8.430 0.00 . . . . . . A 5 C H41 . 34991 1 11 . 1 . 1 5 5 C H42 H 1 7.044 0.00 . . . . . . A 5 C H42 . 34991 1 12 . 1 . 1 5 5 C N3 N 15 197.190 0.00 . 1 . . . . A 5 C N3 . 34991 1 13 . 1 . 1 5 5 C N4 N 15 97.774 0.01 . 1 . . . . A 5 C N4 . 34991 1 14 . 1 . 1 6 6 A H2 H 1 7.318 0.00 . 1 . . . . A 6 A H2 . 34991 1 15 . 1 . 1 6 6 A H62 H 1 6.358 0.00 . . . . . . A 6 A H62 . 34991 1 16 . 1 . 1 6 6 A N1 N 15 221.258 0.00 . 1 . . . . A 6 A N1 . 34991 1 17 . 1 . 1 6 6 A N6 N 15 84.173 0.00 . 1 . . . . A 6 A N6 . 34991 1 18 . 1 . 1 7 7 C H6 H 1 7.263 0.00 . 1 . . . . A 7 C H6 . 34991 1 19 . 1 . 1 7 7 C H41 H 1 8.240 0.00 . . . . . . A 7 C H41 . 34991 1 20 . 1 . 1 7 7 C H42 H 1 7.067 0.00 . . . . . . A 7 C H42 . 34991 1 21 . 1 . 1 7 7 C N3 N 15 196.362 0.00 . 1 . . . . A 7 C N3 . 34991 1 22 . 1 . 1 7 7 C N4 N 15 99.023 0.02 . 1 . . . . A 7 C N4 . 34991 1 23 . 1 . 1 13 13 G H1 H 1 13.155 0.00 . 1 . . . . A 13 G H1 . 34991 1 24 . 1 . 1 13 13 G N1 N 15 148.537 0.02 . 1 . . . . A 13 G N1 . 34991 1 25 . 1 . 1 14 14 U H3 H 1 13.671 0.01 . 1 . . . . A 14 U H3 . 34991 1 26 . 1 . 1 14 14 U N3 N 15 162.137 0.04 . 1 . . . . A 14 U N3 . 34991 1 27 . 1 . 1 15 15 G H1 H 1 11.707 0.00 . 1 . . . . A 15 G H1 . 34991 1 28 . 1 . 1 15 15 G H21 H 1 7.320 0.00 . . . . . . A 15 G H21 . 34991 1 29 . 1 . 1 15 15 G N1 N 15 146.186 0.02 . 1 . . . . A 15 G N1 . 34991 1 30 . 1 . 1 15 15 G N2 N 15 74.392 0.01 . 1 . . . . A 15 G N2 . 34991 1 31 . 1 . 1 16 16 A H2 H 1 7.048 0.00 . 1 . . . . A 16 A H2 . 34991 1 32 . 1 . 1 16 16 A H62 H 1 6.761 0.00 . . . . . . A 16 A H62 . 34991 1 33 . 1 . 1 16 16 A N1 N 15 220.687 0.00 . 1 . . . . A 16 A N1 . 34991 1 34 . 1 . 1 16 16 A N6 N 15 84.424 0.00 . 1 . . . . A 16 A N6 . 34991 1 35 . 1 . 1 17 17 A H2 H 1 7.769 0.00 . 1 . . . . A 17 A H2 . 34991 1 36 . 1 . 1 17 17 A H61 H 1 8.295 0.00 . . . . . . A 17 A H61 . 34991 1 37 . 1 . 1 17 17 A H62 H 1 6.785 0.00 . . . . . . A 17 A H62 . 34991 1 38 . 1 . 1 17 17 A N1 N 15 222.035 0.00 . 1 . . . . A 17 A N1 . 34991 1 39 . 1 . 1 17 17 A N6 N 15 86.168 0.00 . 1 . . . . A 17 A N6 . 34991 1 40 . 1 . 1 18 18 C H6 H 1 7.420 0.00 . 1 . . . . A 18 C H6 . 34991 1 41 . 1 . 1 18 18 C H41 H 1 8.382 0.00 . . . . . . A 18 C H41 . 34991 1 42 . 1 . 1 18 18 C H42 H 1 7.078 0.01 . . . . . . A 18 C H42 . 34991 1 43 . 1 . 1 18 18 C N3 N 15 198.078 0.00 . 1 . . . . A 18 C N3 . 34991 1 44 . 1 . 1 18 18 C N4 N 15 99.013 0.03 . 1 . . . . A 18 C N4 . 34991 1 45 . 1 . 1 19 19 C H6 H 1 7.449 0.00 . 1 . . . . A 19 C H6 . 34991 1 46 . 1 . 1 19 19 C H41 H 1 8.617 0.00 . . . . . . A 19 C H41 . 34991 1 47 . 1 . 1 19 19 C H42 H 1 7.072 0.00 . . . . . . A 19 C H42 . 34991 1 48 . 1 . 1 19 19 C N3 N 15 195.993 0.00 . 1 . . . . A 19 C N3 . 34991 1 49 . 1 . 1 19 19 C N4 N 15 99.175 0.05 . 1 . . . . A 19 C N4 . 34991 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 34991 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _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 . _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 '2D 1H-15N HSQC NH2 only' . . . 34991 2 2 BEST-TROSY . . . 34991 2 3 '1H-15N CPMG-NOESY' . . . 34991 2 4 HNN-COSY . . . 34991 2 5 '2D NOESY' . . . 34991 2 6 '3D 1H-13C NOESY' . . . 34991 2 7 '2D 1H-13C HSQC aliphatic' . . . 34991 2 8 '2D 1H-13C HSQC aromatic' . . . 34991 2 9 BEST-TROSY . . . 34991 2 10 CNC . . . 34991 2 11 '1H-15N CPMG-NOESY' . . . 34991 2 12 '2D 1H-1H TOCSY' . . . 34991 2 13 HCCNH . . . 34991 2 14 '3D HCN' . . . 34991 2 15 '2D NOESY' . . . 34991 2 16 fw-HCCH-TOCSY . . . 34991 2 17 '2D NOESY' . . . 34991 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 1 1 G H1 H 1 12.836 0.00 . 1 . . . . A 1 G H1 . 34991 2 2 . 1 . 1 1 1 G H1' H 1 5.848 0.00 . 1 . . . . A 1 G H1' . 34991 2 3 . 1 . 1 1 1 G H2' H 1 4.977 0.00 . 1 . . . . A 1 G H2' . 34991 2 4 . 1 . 1 1 1 G H3' H 1 4.731 0.01 . 1 . . . . A 1 G H3' . 34991 2 5 . 1 . 1 1 1 G H4' H 1 4.565 0.00 . 1 . . . . A 1 G H4' . 34991 2 6 . 1 . 1 1 1 G H5' H 1 4.427 0.00 . . . . . . A 1 G H5' . 34991 2 7 . 1 . 1 1 1 G H5'' H 1 4.267 0.00 . . . . . . A 1 G H5'' . 34991 2 8 . 1 . 1 1 1 G H8 H 1 8.159 0.01 . 1 . . . . A 1 G H8 . 34991 2 9 . 1 . 1 1 1 G C1' C 13 92.035 0.01 . 1 . . . . A 1 G C1' . 34991 2 10 . 1 . 1 1 1 G C2' C 13 75.084 0.00 . 1 . . . . A 1 G C2' . 34991 2 11 . 1 . 1 1 1 G C3' C 13 74.354 0.00 . 1 . . . . A 1 G C3' . 34991 2 12 . 1 . 1 1 1 G C4' C 13 83.277 0.00 . 1 . . . . A 1 G C4' . 34991 2 13 . 1 . 1 1 1 G C5' C 13 66.729 0.02 . 1 . . . . A 1 G C5' . 34991 2 14 . 1 . 1 1 1 G C8 C 13 139.134 0.05 . 1 . . . . A 1 G C8 . 34991 2 15 . 1 . 1 1 1 G N1 N 15 147.387 0.08 . 1 . . . . A 1 G N1 . 34991 2 16 . 1 . 1 2 2 G H1 H 1 13.402 0.00 . 1 . . . . A 2 G H1 . 34991 2 17 . 1 . 1 2 2 G H1' H 1 5.946 0.00 . 1 . . . . A 2 G H1' . 34991 2 18 . 1 . 1 2 2 G H2' H 1 4.572 0.01 . 1 . . . . A 2 G H2' . 34991 2 19 . 1 . 1 2 2 G H3' H 1 4.562 0.00 . 1 . . . . A 2 G H3' . 34991 2 20 . 1 . 1 2 2 G H4' H 1 4.564 0.00 . 1 . . . . A 2 G H4' . 34991 2 21 . 1 . 1 2 2 G H5'' H 1 4.230 0.00 . . . . . . A 2 G H5'' . 34991 2 22 . 1 . 1 2 2 G H8 H 1 7.557 0.00 . 1 . . . . A 2 G H8 . 34991 2 23 . 1 . 1 2 2 G C1' C 13 93.169 0.02 . 1 . . . . A 2 G C1' . 34991 2 24 . 1 . 1 2 2 G C2' C 13 75.323 0.03 . 1 . . . . A 2 G C2' . 34991 2 25 . 1 . 1 2 2 G C3' C 13 73.142 0.01 . 1 . . . . A 2 G C3' . 34991 2 26 . 1 . 1 2 2 G C4' C 13 82.549 0.00 . 1 . . . . A 2 G C4' . 34991 2 27 . 1 . 1 2 2 G C5' C 13 65.965 0.04 . 1 . . . . A 2 G C5' . 34991 2 28 . 1 . 1 2 2 G C8 C 13 136.927 0.04 . 1 . . . . A 2 G C8 . 34991 2 29 . 1 . 1 2 2 G N1 N 15 148.362 0.02 . 1 . . . . A 2 G N1 . 34991 2 30 . 1 . 1 3 3 U H1' H 1 5.613 0.00 . 1 . . . . A 3 U H1' . 34991 2 31 . 1 . 1 3 3 U H2' H 1 4.536 0.00 . 1 . . . . A 3 U H2' . 34991 2 32 . 1 . 1 3 3 U H3 H 1 14.332 0.00 . 1 . . . . A 3 U H3 . 34991 2 33 . 1 . 1 3 3 U H4' H 1 4.522 0.00 . 1 . . . . A 3 U H4' . 34991 2 34 . 1 . 1 3 3 U H5 H 1 5.147 0.00 . 1 . . . . A 3 U H5 . 34991 2 35 . 1 . 1 3 3 U H5' H 1 4.614 0.00 . . . . . . A 3 U H5' . 34991 2 36 . 1 . 1 3 3 U H5'' H 1 4.137 0.01 . . . . . . A 3 U H5'' . 34991 2 37 . 1 . 1 3 3 U H6 H 1 7.832 0.01 . 1 . . . . A 3 U H6 . 34991 2 38 . 1 . 1 3 3 U C1' C 13 93.884 0.04 . 1 . . . . A 3 U C1' . 34991 2 39 . 1 . 1 3 3 U C2' C 13 75.309 0.00 . 1 . . . . A 3 U C2' . 34991 2 40 . 1 . 1 3 3 U C5' C 13 64.428 0.00 . 1 . . . . A 3 U C5' . 34991 2 41 . 1 . 1 3 3 U C6 C 13 141.865 0.03 . 1 . . . . A 3 U C6 . 34991 2 42 . 1 . 1 3 3 U N3 N 15 162.505 0.00 . 1 . . . . A 3 U N3 . 34991 2 43 . 1 . 1 4 4 U H1' H 1 5.658 0.01 . 1 . . . . A 4 U H1' . 34991 2 44 . 1 . 1 4 4 U H2' H 1 4.493 0.01 . 1 . . . . A 4 U H2' . 34991 2 45 . 1 . 1 4 4 U H3 H 1 13.757 0.00 . 1 . . . . A 4 U H3 . 34991 2 46 . 1 . 1 4 4 U H3' H 1 4.525 0.01 . 1 . . . . A 4 U H3' . 34991 2 47 . 1 . 1 4 4 U H4' H 1 4.492 0.00 . 1 . . . . A 4 U H4' . 34991 2 48 . 1 . 1 4 4 U H5 H 1 5.634 0.02 . 1 . . . . A 4 U H5 . 34991 2 49 . 1 . 1 4 4 U H5'' H 1 4.138 0.00 . . . . . . A 4 U H5'' . 34991 2 50 . 1 . 1 4 4 U H6 H 1 7.996 0.01 . 1 . . . . A 4 U H6 . 34991 2 51 . 1 . 1 4 4 U C1' C 13 93.799 0.03 . 1 . . . . A 4 U C1' . 34991 2 52 . 1 . 1 4 4 U C2' C 13 75.427 0.01 . 1 . . . . A 4 U C2' . 34991 2 53 . 1 . 1 4 4 U C3' C 13 72.558 0.02 . 1 . . . . A 4 U C3' . 34991 2 54 . 1 . 1 4 4 U C4' C 13 82.107 0.03 . 1 . . . . A 4 U C4' . 34991 2 55 . 1 . 1 4 4 U C5' C 13 64.889 0.03 . 1 . . . . A 4 U C5' . 34991 2 56 . 1 . 1 4 4 U C6 C 13 142.365 0.03 . 1 . . . . A 4 U C6 . 34991 2 57 . 1 . 1 4 4 U N3 N 15 162.955 0.00 . 1 . . . . A 4 U N3 . 34991 2 58 . 1 . 1 5 5 C H1' H 1 5.488 0.00 . 1 . . . . A 5 C H1' . 34991 2 59 . 1 . 1 5 5 C H2' H 1 4.401 0.00 . 1 . . . . A 5 C H2' . 34991 2 60 . 1 . 1 5 5 C H3' H 1 4.553 0.00 . 1 . . . . A 5 C H3' . 34991 2 61 . 1 . 1 5 5 C H4' H 1 4.465 0.01 . 1 . . . . A 5 C H4' . 34991 2 62 . 1 . 1 5 5 C H5 H 1 5.700 0.00 . 1 . . . . A 5 C H5 . 34991 2 63 . 1 . 1 5 5 C H5' H 1 4.562 0.00 . . . . . . A 5 C H5' . 34991 2 64 . 1 . 1 5 5 C H5'' H 1 4.138 0.00 . . . . . . A 5 C H5'' . 34991 2 65 . 1 . 1 5 5 C H6 H 1 7.877 0.00 . 1 . . . . A 5 C H6 . 34991 2 66 . 1 . 1 5 5 C H41 H 1 8.394 0.02 . . . . . . A 5 C H41 . 34991 2 67 . 1 . 1 5 5 C H42 H 1 6.933 0.00 . . . . . . A 5 C H42 . 34991 2 68 . 1 . 1 5 5 C C1' C 13 93.890 0.03 . 1 . . . . A 5 C C1' . 34991 2 69 . 1 . 1 5 5 C C2' C 13 75.284 0.02 . 1 . . . . A 5 C C2' . 34991 2 70 . 1 . 1 5 5 C C3' C 13 72.586 0.04 . 1 . . . . A 5 C C3' . 34991 2 71 . 1 . 1 5 5 C C4' C 13 81.907 0.03 . 1 . . . . A 5 C C4' . 34991 2 72 . 1 . 1 5 5 C C5' C 13 65.019 0.03 . 1 . . . . A 5 C C5' . 34991 2 73 . 1 . 1 5 5 C C6 C 13 141.497 0.01 . 1 . . . . A 5 C C6 . 34991 2 74 . 1 . 1 5 5 C N4 N 15 97.445 0.01 . 1 . . . . A 5 C N4 . 34991 2 75 . 1 . 1 6 6 A H1' H 1 5.865 0.00 . 1 . . . . A 6 A H1' . 34991 2 76 . 1 . 1 6 6 A H2 H 1 7.324 0.01 . 1 . . . . A 6 A H2 . 34991 2 77 . 1 . 1 6 6 A H2' H 1 4.471 0.00 . 1 . . . . A 6 A H2' . 34991 2 78 . 1 . 1 6 6 A H3' H 1 4.656 0.00 . 1 . . . . A 6 A H3' . 34991 2 79 . 1 . 1 6 6 A H4' H 1 4.469 0.00 . 1 . . . . A 6 A H4' . 34991 2 80 . 1 . 1 6 6 A H5' H 1 4.580 0.01 . . . . . . A 6 A H5' . 34991 2 81 . 1 . 1 6 6 A H5'' H 1 4.132 0.00 . . . . . . A 6 A H5'' . 34991 2 82 . 1 . 1 6 6 A H8 H 1 8.077 0.00 . 1 . . . . A 6 A H8 . 34991 2 83 . 1 . 1 6 6 A C1' C 13 92.849 0.06 . 1 . . . . A 6 A C1' . 34991 2 84 . 1 . 1 6 6 A C2 C 13 153.302 0.00 . 1 . . . . A 6 A C2 . 34991 2 85 . 1 . 1 6 6 A C2' C 13 75.538 0.01 . 1 . . . . A 6 A C2' . 34991 2 86 . 1 . 1 6 6 A C3' C 13 72.520 0.05 . 1 . . . . A 6 A C3' . 34991 2 87 . 1 . 1 6 6 A C4' C 13 81.950 0.04 . 1 . . . . A 6 A C4' . 34991 2 88 . 1 . 1 6 6 A C5' C 13 64.770 0.05 . 1 . . . . A 6 A C5' . 34991 2 89 . 1 . 1 6 6 A C8 C 13 139.545 0.05 . 1 . . . . A 6 A C8 . 34991 2 90 . 1 . 1 7 7 C H1' H 1 5.378 0.00 . 1 . . . . A 7 C H1' . 34991 2 91 . 1 . 1 7 7 C H2' H 1 4.336 0.00 . 1 . . . . A 7 C H2' . 34991 2 92 . 1 . 1 7 7 C H3' H 1 4.191 0.00 . 1 . . . . A 7 C H3' . 34991 2 93 . 1 . 1 7 7 C H4' H 1 4.339 0.00 . 1 . . . . A 7 C H4' . 34991 2 94 . 1 . 1 7 7 C H5 H 1 5.032 0.00 . 1 . . . . A 7 C H5 . 34991 2 95 . 1 . 1 7 7 C H5' H 1 4.472 0.00 . . . . . . A 7 C H5' . 34991 2 96 . 1 . 1 7 7 C H5'' H 1 4.029 0.00 . . . . . . A 7 C H5'' . 34991 2 97 . 1 . 1 7 7 C H6 H 1 7.238 0.00 . 1 . . . . A 7 C H6 . 34991 2 98 . 1 . 1 7 7 C H41 H 1 8.207 0.00 . . . . . . A 7 C H41 . 34991 2 99 . 1 . 1 7 7 C H42 H 1 6.920 0.00 . . . . . . A 7 C H42 . 34991 2 100 . 1 . 1 7 7 C C1' C 13 93.552 0.03 . 1 . . . . A 7 C C1' . 34991 2 101 . 1 . 1 7 7 C C2' C 13 75.737 0.01 . 1 . . . . A 7 C C2' . 34991 2 102 . 1 . 1 7 7 C C3' C 13 72.323 0.02 . 1 . . . . A 7 C C3' . 34991 2 103 . 1 . 1 7 7 C C4' C 13 82.005 0.01 . 1 . . . . A 7 C C4' . 34991 2 104 . 1 . 1 7 7 C C5' C 13 64.642 0.01 . 1 . . . . A 7 C C5' . 34991 2 105 . 1 . 1 7 7 C C6 C 13 140.227 0.01 . 1 . . . . A 7 C C6 . 34991 2 106 . 1 . 1 7 7 C N4 N 15 98.556 0.02 . 1 . . . . A 7 C N4 . 34991 2 107 . 1 . 1 8 8 C H1' H 1 5.608 0.00 . 1 . . . . A 8 C H1' . 34991 2 108 . 1 . 1 8 8 C H2' H 1 4.372 0.00 . 1 . . . . A 8 C H2' . 34991 2 109 . 1 . 1 8 8 C H3' H 1 4.494 0.00 . 1 . . . . A 8 C H3' . 34991 2 110 . 1 . 1 8 8 C H4' H 1 4.320 0.00 . 1 . . . . A 8 C H4' . 34991 2 111 . 1 . 1 8 8 C H5 H 1 5.638 0.00 . 1 . . . . A 8 C H5 . 34991 2 112 . 1 . 1 8 8 C H5' H 1 4.360 0.00 . . . . . . A 8 C H5' . 34991 2 113 . 1 . 1 8 8 C H5'' H 1 4.052 0.00 . . . . . . A 8 C H5'' . 34991 2 114 . 1 . 1 8 8 C H6 H 1 7.732 0.01 . 1 . . . . A 8 C H6 . 34991 2 115 . 1 . 1 8 8 C C1' C 13 93.840 0.03 . 1 . . . . A 8 C C1' . 34991 2 116 . 1 . 1 8 8 C C2' C 13 75.858 0.03 . 1 . . . . A 8 C C2' . 34991 2 117 . 1 . 1 8 8 C C3' C 13 73.510 0.04 . 1 . . . . A 8 C C3' . 34991 2 118 . 1 . 1 8 8 C C4' C 13 82.606 0.04 . 1 . . . . A 8 C C4' . 34991 2 119 . 1 . 1 8 8 C C5' C 13 65.019 0.00 . 1 . . . . A 8 C C5' . 34991 2 120 . 1 . 1 8 8 C C6 C 13 141.413 0.02 . 1 . . . . A 8 C C6 . 34991 2 121 . 1 . 1 9 9 U H1' H 1 5.666 0.00 . 1 . . . . A 9 U H1' . 34991 2 122 . 1 . 1 9 9 U H2' H 1 4.230 0.00 . 1 . . . . A 9 U H2' . 34991 2 123 . 1 . 1 9 9 U H3' H 1 4.431 0.00 . 1 . . . . A 9 U H3' . 34991 2 124 . 1 . 1 9 9 U H4' H 1 4.144 0.00 . 1 . . . . A 9 U H4' . 34991 2 125 . 1 . 1 9 9 U H5 H 1 5.741 0.01 . 1 . . . . A 9 U H5 . 34991 2 126 . 1 . 1 9 9 U H5' H 1 4.108 0.00 . . . . . . A 9 U H5' . 34991 2 127 . 1 . 1 9 9 U H5'' H 1 3.966 0.00 . . . . . . A 9 U H5'' . 34991 2 128 . 1 . 1 9 9 U H6 H 1 7.784 0.00 . 1 . . . . A 9 U H6 . 34991 2 129 . 1 . 1 9 9 U C1' C 13 91.004 0.04 . 1 . . . . A 9 U C1' . 34991 2 130 . 1 . 1 9 9 U C2' C 13 75.409 0.01 . 1 . . . . A 9 U C2' . 34991 2 131 . 1 . 1 9 9 U C3' C 13 76.288 0.02 . 1 . . . . A 9 U C3' . 34991 2 132 . 1 . 1 9 9 U C4' C 13 84.619 0.01 . 1 . . . . A 9 U C4' . 34991 2 133 . 1 . 1 9 9 U C5' C 13 66.746 0.00 . 1 . . . . A 9 U C5' . 34991 2 134 . 1 . 1 9 9 U C6 C 13 143.557 0.04 . 1 . . . . A 9 U C6 . 34991 2 135 . 1 . 1 10 10 A H1' H 1 5.775 0.01 . 1 . . . . A 10 A H1' . 34991 2 136 . 1 . 1 10 10 A H2 H 1 8.030 0.00 . 1 . . . . A 10 A H2 . 34991 2 137 . 1 . 1 10 10 A H2' H 1 4.540 0.01 . 1 . . . . A 10 A H2' . 34991 2 138 . 1 . 1 10 10 A H3' H 1 4.548 0.02 . 1 . . . . A 10 A H3' . 34991 2 139 . 1 . 1 10 10 A H4' H 1 4.140 0.00 . 1 . . . . A 10 A H4' . 34991 2 140 . 1 . 1 10 10 A H5' H 1 4.049 0.01 . . . . . . A 10 A H5' . 34991 2 141 . 1 . 1 10 10 A H5'' H 1 3.940 0.00 . . . . . . A 10 A H5'' . 34991 2 142 . 1 . 1 10 10 A H8 H 1 8.146 0.00 . 1 . . . . A 10 A H8 . 34991 2 143 . 1 . 1 10 10 A C1' C 13 91.241 0.00 . 1 . . . . A 10 A C1' . 34991 2 144 . 1 . 1 10 10 A C2 C 13 154.987 0.00 . 1 . . . . A 10 A C2 . 34991 2 145 . 1 . 1 10 10 A C2' C 13 77.031 0.00 . 1 . . . . A 10 A C2' . 34991 2 146 . 1 . 1 10 10 A C3' C 13 76.790 0.00 . 1 . . . . A 10 A C3' . 34991 2 147 . 1 . 1 10 10 A C4' C 13 85.460 0.01 . 1 . . . . A 10 A C4' . 34991 2 148 . 1 . 1 10 10 A C5' C 13 67.081 0.00 . 1 . . . . A 10 A C5' . 34991 2 149 . 1 . 1 10 10 A C8 C 13 141.529 0.02 . 1 . . . . A 10 A C8 . 34991 2 150 . 1 . 1 11 11 C H1' H 1 5.796 0.01 . 1 . . . . A 11 C H1' . 34991 2 151 . 1 . 1 11 11 C H2' H 1 4.391 0.00 . 1 . . . . A 11 C H2' . 34991 2 152 . 1 . 1 11 11 C H3' H 1 4.661 0.00 . 1 . . . . A 11 C H3' . 34991 2 153 . 1 . 1 11 11 C H4' H 1 4.392 0.00 . 1 . . . . A 11 C H4' . 34991 2 154 . 1 . 1 11 11 C H5 H 1 5.730 0.03 . 1 . . . . A 11 C H5 . 34991 2 155 . 1 . 1 11 11 C H5' H 1 4.198 0.00 . . . . . . A 11 C H5' . 34991 2 156 . 1 . 1 11 11 C H5'' H 1 4.074 0.00 . . . . . . A 11 C H5'' . 34991 2 157 . 1 . 1 11 11 C H6 H 1 7.697 0.00 . 1 . . . . A 11 C H6 . 34991 2 158 . 1 . 1 11 11 C C1' C 13 91.756 0.04 . 1 . . . . A 11 C C1' . 34991 2 159 . 1 . 1 11 11 C C2' C 13 76.048 0.00 . 1 . . . . A 11 C C2' . 34991 2 160 . 1 . 1 11 11 C C3' C 13 75.610 0.00 . 1 . . . . A 11 C C3' . 34991 2 161 . 1 . 1 11 11 C C4' C 13 84.071 0.00 . 1 . . . . A 11 C C4' . 34991 2 162 . 1 . 1 11 11 C C5' C 13 67.035 0.01 . 1 . . . . A 11 C C5' . 34991 2 163 . 1 . 1 11 11 C C6 C 13 143.360 0.06 . 1 . . . . A 11 C C6 . 34991 2 164 . 1 . 1 12 12 A H1' H 1 5.966 0.01 . 1 . . . . A 12 A H1' . 34991 2 165 . 1 . 1 12 12 A H2 H 1 8.065 0.01 . 1 . . . . A 12 A H2 . 34991 2 166 . 1 . 1 12 12 A H2' H 1 4.844 0.00 . 1 . . . . A 12 A H2' . 34991 2 167 . 1 . 1 12 12 A H3' H 1 4.620 0.00 . 1 . . . . A 12 A H3' . 34991 2 168 . 1 . 1 12 12 A H4' H 1 4.569 0.00 . 1 . . . . A 12 A H4' . 34991 2 169 . 1 . 1 12 12 A H5' H 1 4.352 0.00 . . . . . . A 12 A H5' . 34991 2 170 . 1 . 1 12 12 A H5'' H 1 4.313 0.01 . . . . . . A 12 A H5'' . 34991 2 171 . 1 . 1 12 12 A H8 H 1 8.459 0.01 . 1 . . . . A 12 A H8 . 34991 2 172 . 1 . 1 12 12 A C1' C 13 91.847 0.00 . 1 . . . . A 12 A C1' . 34991 2 173 . 1 . 1 12 12 A C2 C 13 152.265 0.00 . 1 . . . . A 12 A C2 . 34991 2 174 . 1 . 1 12 12 A C2' C 13 75.907 0.00 . 1 . . . . A 12 A C2' . 34991 2 175 . 1 . 1 12 12 A C3' C 13 75.289 0.00 . 1 . . . . A 12 A C3' . 34991 2 176 . 1 . 1 12 12 A C4' C 13 83.686 0.01 . 1 . . . . A 12 A C4' . 34991 2 177 . 1 . 1 12 12 A C5' C 13 67.803 0.01 . 1 . . . . A 12 A C5' . 34991 2 178 . 1 . 1 12 12 A C8 C 13 142.212 0.01 . 1 . . . . A 12 A C8 . 34991 2 179 . 1 . 1 13 13 G H1 H 1 13.092 0.00 . 1 . . . . A 13 G H1 . 34991 2 180 . 1 . 1 13 13 G H1' H 1 5.314 0.02 . 1 . . . . A 13 G H1' . 34991 2 181 . 1 . 1 13 13 G H2' H 1 4.532 0.01 . 1 . . . . A 13 G H2' . 34991 2 182 . 1 . 1 13 13 G H3' H 1 4.386 0.00 . 1 . . . . A 13 G H3' . 34991 2 183 . 1 . 1 13 13 G H4' H 1 4.476 0.00 . 1 . . . . A 13 G H4' . 34991 2 184 . 1 . 1 13 13 G H5' H 1 4.383 0.00 . . . . . . A 13 G H5' . 34991 2 185 . 1 . 1 13 13 G H5'' H 1 4.148 0.00 . . . . . . A 13 G H5'' . 34991 2 186 . 1 . 1 13 13 G H8 H 1 7.463 0.00 . 1 . . . . A 13 G H8 . 34991 2 187 . 1 . 1 13 13 G C1' C 13 92.920 0.03 . 1 . . . . A 13 G C1' . 34991 2 188 . 1 . 1 13 13 G C2' C 13 74.929 0.03 . 1 . . . . A 13 G C2' . 34991 2 189 . 1 . 1 13 13 G C3' C 13 73.666 0.05 . 1 . . . . A 13 G C3' . 34991 2 190 . 1 . 1 13 13 G C4' C 13 82.757 0.00 . 1 . . . . A 13 G C4' . 34991 2 191 . 1 . 1 13 13 G C5' C 13 66.697 0.01 . 1 . . . . A 13 G C5' . 34991 2 192 . 1 . 1 13 13 G C8 C 13 136.967 0.03 . 1 . . . . A 13 G C8 . 34991 2 193 . 1 . 1 13 13 G N1 N 15 148.470 0.01 . 1 . . . . A 13 G N1 . 34991 2 194 . 1 . 1 14 14 U H1' H 1 5.589 0.01 . 1 . . . . A 14 U H1' . 34991 2 195 . 1 . 1 14 14 U H2' H 1 4.672 0.00 . 1 . . . . A 14 U H2' . 34991 2 196 . 1 . 1 14 14 U H3 H 1 13.598 0.00 . 1 . . . . A 14 U H3 . 34991 2 197 . 1 . 1 14 14 U H3' H 1 4.534 0.01 . 1 . . . . A 14 U H3' . 34991 2 198 . 1 . 1 14 14 U H4' H 1 4.465 0.00 . 1 . . . . A 14 U H4' . 34991 2 199 . 1 . 1 14 14 U H5 H 1 5.106 0.00 . 1 . . . . A 14 U H5 . 34991 2 200 . 1 . 1 14 14 U H5' H 1 4.548 0.01 . . . . . . A 14 U H5' . 34991 2 201 . 1 . 1 14 14 U H5'' H 1 4.121 0.00 . . . . . . A 14 U H5'' . 34991 2 202 . 1 . 1 14 14 U H6 H 1 7.717 0.01 . 1 . . . . A 14 U H6 . 34991 2 203 . 1 . 1 14 14 U C1' C 13 93.690 0.04 . 1 . . . . A 14 U C1' . 34991 2 204 . 1 . 1 14 14 U C2' C 13 75.324 0.05 . 1 . . . . A 14 U C2' . 34991 2 205 . 1 . 1 14 14 U C3' C 13 72.314 0.08 . 1 . . . . A 14 U C3' . 34991 2 206 . 1 . 1 14 14 U C4' C 13 82.193 0.01 . 1 . . . . A 14 U C4' . 34991 2 207 . 1 . 1 14 14 U C5' C 13 64.684 0.00 . 1 . . . . A 14 U C5' . 34991 2 208 . 1 . 1 14 14 U C6 C 13 141.487 0.02 . 1 . . . . A 14 U C6 . 34991 2 209 . 1 . 1 14 14 U N3 N 15 162.036 0.00 . 1 . . . . A 14 U N3 . 34991 2 210 . 1 . 1 15 15 G H1 H 1 11.677 0.00 . 1 . . . . A 15 G H1 . 34991 2 211 . 1 . 1 15 15 G H1' H 1 5.762 0.00 . 1 . . . . A 15 G H1' . 34991 2 212 . 1 . 1 15 15 G H2' H 1 4.596 0.00 . 1 . . . . A 15 G H2' . 34991 2 213 . 1 . 1 15 15 G H3' H 1 4.636 0.00 . 1 . . . . A 15 G H3' . 34991 2 214 . 1 . 1 15 15 G H4' H 1 4.524 0.01 . 1 . . . . A 15 G H4' . 34991 2 215 . 1 . 1 15 15 G H5' H 1 4.508 0.00 . . . . . . A 15 G H5' . 34991 2 216 . 1 . 1 15 15 G H5'' H 1 4.170 0.00 . . . . . . A 15 G H5'' . 34991 2 217 . 1 . 1 15 15 G H8 H 1 7.691 0.00 . 1 . . . . A 15 G H8 . 34991 2 218 . 1 . 1 15 15 G C1' C 13 92.523 0.03 . 1 . . . . A 15 G C1' . 34991 2 219 . 1 . 1 15 15 G C2' C 13 75.535 0.03 . 1 . . . . A 15 G C2' . 34991 2 220 . 1 . 1 15 15 G C3' C 13 73.278 0.03 . 1 . . . . A 15 G C3' . 34991 2 221 . 1 . 1 15 15 G C4' C 13 82.080 0.01 . 1 . . . . A 15 G C4' . 34991 2 222 . 1 . 1 15 15 G C5' C 13 65.925 0.02 . 1 . . . . A 15 G C5' . 34991 2 223 . 1 . 1 15 15 G C8 C 13 136.327 0.03 . 1 . . . . A 15 G C8 . 34991 2 224 . 1 . 1 15 15 G N1 N 15 146.279 0.02 . 1 . . . . A 15 G N1 . 34991 2 225 . 1 . 1 16 16 A H1' H 1 5.816 0.00 . 1 . . . . A 16 A H1' . 34991 2 226 . 1 . 1 16 16 A H2 H 1 7.063 0.00 . 1 . . . . A 16 A H2 . 34991 2 227 . 1 . 1 16 16 A H2' H 1 4.554 0.00 . 1 . . . . A 16 A H2' . 34991 2 228 . 1 . 1 16 16 A H3' H 1 4.663 0.00 . 1 . . . . A 16 A H3' . 34991 2 229 . 1 . 1 16 16 A H4' H 1 4.507 0.00 . 1 . . . . A 16 A H4' . 34991 2 230 . 1 . 1 16 16 A H5' H 1 4.578 0.00 . . . . . . A 16 A H5' . 34991 2 231 . 1 . 1 16 16 A H5'' H 1 4.149 0.01 . . . . . . A 16 A H5'' . 34991 2 232 . 1 . 1 16 16 A H8 H 1 7.779 0.01 . 1 . . . . A 16 A H8 . 34991 2 233 . 1 . 1 16 16 A C1' C 13 92.926 0.04 . 1 . . . . A 16 A C1' . 34991 2 234 . 1 . 1 16 16 A C2 C 13 152.933 0.00 . 1 . . . . A 16 A C2 . 34991 2 235 . 1 . 1 16 16 A C2' C 13 75.586 0.04 . 1 . . . . A 16 A C2' . 34991 2 236 . 1 . 1 16 16 A C3' C 13 72.926 0.03 . 1 . . . . A 16 A C3' . 34991 2 237 . 1 . 1 16 16 A C4' C 13 82.120 0.01 . 1 . . . . A 16 A C4' . 34991 2 238 . 1 . 1 16 16 A C5' C 13 65.278 0.03 . 1 . . . . A 16 A C5' . 34991 2 239 . 1 . 1 16 16 A C8 C 13 139.486 0.04 . 1 . . . . A 16 A C8 . 34991 2 240 . 1 . 1 17 17 A H1' H 1 5.878 0.00 . 1 . . . . A 17 A H1' . 34991 2 241 . 1 . 1 17 17 A H2 H 1 7.777 0.00 . 1 . . . . A 17 A H2 . 34991 2 242 . 1 . 1 17 17 A H2' H 1 4.485 0.01 . 1 . . . . A 17 A H2' . 34991 2 243 . 1 . 1 17 17 A H3' H 1 4.558 0.01 . 1 . . . . A 17 A H3' . 34991 2 244 . 1 . 1 17 17 A H5' H 1 4.559 0.00 . . . . . . A 17 A H5' . 34991 2 245 . 1 . 1 17 17 A H5'' H 1 4.109 0.00 . . . . . . A 17 A H5'' . 34991 2 246 . 1 . 1 17 17 A H8 H 1 7.773 0.00 . 1 . . . . A 17 A H8 . 34991 2 247 . 1 . 1 17 17 A C1' C 13 92.751 0.04 . 1 . . . . A 17 A C1' . 34991 2 248 . 1 . 1 17 17 A C2 C 13 153.917 0.00 . 1 . . . . A 17 A C2 . 34991 2 249 . 1 . 1 17 17 A C2' C 13 75.524 0.02 . 1 . . . . A 17 A C2' . 34991 2 250 . 1 . 1 17 17 A C3' C 13 72.606 0.06 . 1 . . . . A 17 A C3' . 34991 2 251 . 1 . 1 17 17 A C5' C 13 64.944 0.00 . 1 . . . . A 17 A C5' . 34991 2 252 . 1 . 1 17 17 A C8 C 13 138.965 0.04 . 1 . . . . A 17 A C8 . 34991 2 253 . 1 . 1 18 18 C H1' H 1 5.361 0.00 . 1 . . . . A 18 C H1' . 34991 2 254 . 1 . 1 18 18 C H2' H 1 4.065 0.00 . 1 . . . . A 18 C H2' . 34991 2 255 . 1 . 1 18 18 C H3' H 1 4.331 0.00 . 1 . . . . A 18 C H3' . 34991 2 256 . 1 . 1 18 18 C H4' H 1 4.562 0.00 . 1 . . . . A 18 C H4' . 34991 2 257 . 1 . 1 18 18 C H5 H 1 5.176 0.00 . 1 . . . . A 18 C H5 . 34991 2 258 . 1 . 1 18 18 C H5' H 1 4.489 0.01 . . . . . . A 18 C H5' . 34991 2 259 . 1 . 1 18 18 C H5'' H 1 4.000 0.00 . . . . . . A 18 C H5'' . 34991 2 260 . 1 . 1 18 18 C H6 H 1 7.406 0.00 . 1 . . . . A 18 C H6 . 34991 2 261 . 1 . 1 18 18 C H41 H 1 8.362 0.00 . . . . . . A 18 C H41 . 34991 2 262 . 1 . 1 18 18 C H42 H 1 6.991 0.03 . . . . . . A 18 C H42 . 34991 2 263 . 1 . 1 18 18 C C1' C 13 94.231 0.03 . 1 . . . . A 18 C C1' . 34991 2 264 . 1 . 1 18 18 C C2' C 13 75.743 0.01 . 1 . . . . A 18 C C2' . 34991 2 265 . 1 . 1 18 18 C C3' C 13 72.295 0.02 . 1 . . . . A 18 C C3' . 34991 2 266 . 1 . 1 18 18 C C4' C 13 82.069 0.00 . 1 . . . . A 18 C C4' . 34991 2 267 . 1 . 1 18 18 C C5' C 13 64.651 0.00 . 1 . . . . A 18 C C5' . 34991 2 268 . 1 . 1 18 18 C C6 C 13 140.681 0.01 . 1 . . . . A 18 C C6 . 34991 2 269 . 1 . 1 18 18 C N4 N 15 98.628 0.02 . 1 . . . . A 18 C N4 . 34991 2 270 . 1 . 1 19 19 C H1' H 1 6.111 0.00 . 1 . . . . A 19 C H1' . 34991 2 271 . 1 . 1 19 19 C H2' H 1 4.629 0.00 . 1 . . . . A 19 C H2' . 34991 2 272 . 1 . 1 19 19 C H3' H 1 4.934 0.00 . 1 . . . . A 19 C H3' . 34991 2 273 . 1 . 1 19 19 C H4' H 1 4.401 0.00 . 1 . . . . A 19 C H4' . 34991 2 274 . 1 . 1 19 19 C H5 H 1 5.471 0.00 . 1 . . . . A 19 C H5 . 34991 2 275 . 1 . 1 19 19 C H5' H 1 4.501 0.00 . . . . . . A 19 C H5' . 34991 2 276 . 1 . 1 19 19 C H5'' H 1 4.073 0.01 . . . . . . A 19 C H5'' . 34991 2 277 . 1 . 1 19 19 C H6 H 1 7.452 0.00 . 1 . . . . A 19 C H6 . 34991 2 278 . 1 . 1 19 19 C H41 H 1 8.525 0.00 . . . . . . A 19 C H41 . 34991 2 279 . 1 . 1 19 19 C C1' C 13 91.973 0.02 . 1 . . . . A 19 C C1' . 34991 2 280 . 1 . 1 19 19 C C2' C 13 85.175 0.04 . 1 . . . . A 19 C C2' . 34991 2 281 . 1 . 1 19 19 C C3' C 13 77.956 0.02 . 1 . . . . A 19 C C3' . 34991 2 282 . 1 . 1 19 19 C C4' C 13 85.526 0.01 . 1 . . . . A 19 C C4' . 34991 2 283 . 1 . 1 19 19 C C5' C 13 65.760 0.01 . 1 . . . . A 19 C C5' . 34991 2 284 . 1 . 1 19 19 C C6 C 13 141.771 0.01 . 1 . . . . A 19 C C6 . 34991 2 285 . 1 . 1 19 19 C N4 N 15 98.902 0.01 . 1 . . . . A 19 C N4 . 34991 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34991 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 15 _Spectral_peak_list.Experiment_name '2D NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Data Height ?-? 4.120 5.522 68470 ?-? 7.780 7.115 262453 ?-? 7.786 8.238 357962 ?-? 5.454 7.642 108202 ?-? 8.148 8.601 207160 ?-? 4.430 7.783 530760 ?-? 5.379 7.357 79075 ?-? 5.760 7.351 68248 ?-? 8.148 8.601 207160 ?-G2H1' 4.573 5.947 1180487 ?-A6H1' 4.468 5.865 1432690 ?-C7H1' 4.472 5.378 204001 ?-C7H1' 4.336 5.379 1292990 ?-C7H6 4.337 7.236 332175 ?-C8H1' 4.322 5.607 329504 ?-C11H6 4.390 7.698 1282418 ?-A17H1' 4.554 5.877 389773 G1H1'-G2H8 5.847 7.558 64938 G1H2'-G1H1' 4.979 5.848 443162 G1H2'-G1H8 4.978 8.170 106223 G1H2'-G2H1' 4.982 5.943 87168 G1H2'-G2H8 4.978 7.555 392277 G1H3'-G1H1' 4.728 5.842 97578 G1H3'-G2H8 4.738 7.548 65287 G2H1'-G2H8 5.944 7.560 65100 G2H1'-U3H6 5.945 7.837 78518 G2H2'-U3H6 4.576 7.834 2001990 G2H4'-G2H8 4.564 7.558 129551 G2H5'2-G2H8 4.230 7.557 151220 U3H1'-U3H6 5.608 7.832 153266 U3H2'-U3H1' 4.538 5.610 1128056 U3H2'-U4H6 4.537 7.999 2018730 U3H4'-U3H6 4.520 7.835 822044 U3H5-U3H1' 5.152 5.615 180159 U3H5-U3H6 5.147 7.835 1217329 U3H5'2-U3H6 4.136 7.836 140469 U4H1'-U4H6 5.625 7.997 1289321 U4H1'-C5H6 5.668 7.872 157844 U4H2'-C5H1' 4.489 5.487 168900 U4H2'-C5H5 4.494 5.693 276918 U4H2'-C5H6 4.493 7.880 1725473 U4H3'-U4H6 4.516 7.997 1122432 U4H4'-U4H1' 4.492 5.655 1119142 U4H4'-C5H5 4.494 5.693 276918 U4H5-U4H6 5.659 8.001 222410 U4H5'2-U4H6 4.138 7.999 241864 C5H1'-C5H6 5.487 7.879 165216 C5H1'-A6H8 5.485 8.075 98136 C5H1'-A16H2 5.488 7.065 114725 C5H2'-C5H1' 4.401 5.488 899802 C5H2'-C5H6 4.398 7.879 148764 C5H2'-A6H1' 4.403 5.864 123827 C5H2'-A6H8 4.401 8.078 1799310 C5H3'-C5H1' 4.553 5.487 183433 C5H3'-C5H6 4.553 7.879 1018953 C5H3'-A6H8 4.551 8.077 250170 C5H4'-C5H1' 4.462 5.488 213880 C5H4'-A6H8 4.461 8.077 266604 C5H5-U4H6 5.701 8.004 55368 C5H5-C5H6 5.702 7.879 1191335 C5H5'2-C5H6 4.142 7.882 262184 A6H1'-A6H8 5.863 8.073 121084 A6H1'-C7H6 5.858 7.228 84675 A6H2'-C7H6 4.469 7.237 1569725 A6H3'-A6H1' 4.653 5.863 217927 A6H3'-A6H8 4.656 8.078 485705 A6H3'-C7H6 4.657 7.238 272130 A6H5'1-A6H8 4.582 8.076 158281 A6H5'2-A6H8 4.132 8.077 190761 C7H1'-A6H2 5.384 7.312 104712 C7H1'-C7H6 5.380 7.240 159431 C7H2'-C7H6 4.337 7.236 332175 C7H2'-C8H6 4.336 7.733 1178680 C7H2'-U9H5 4.338 5.743 95823 C7H3'-C7H1' 4.188 5.382 123162 C7H3'-C7H6 4.190 7.238 747419 C7H3'-C8H5 4.188 5.640 179547 C7H3'-C8H6 4.190 7.733 561181 C7H5-A6H8 5.029 8.082 62128 C7H5-C7H6 5.030 7.236 1088961 C7H5-C8H5 5.030 5.640 85053 C7H5'2-C7H6 4.028 7.238 148996 C7H6-C8H6 7.244 7.693 93273 C8H1'-C8H6 5.606 7.732 322163 C8H1'-U9H6 5.606 7.787 101061 C8H2'-C8H1' 4.372 5.607 950098 C8H2'-C8H6 4.375 7.730 687926 C8H2'-U9H1' 4.372 5.656 92403 C8H2'-U9H6 4.372 7.782 445102 C8H2'-A10H8 4.375 8.145 132330 C8H3'-C8H1' 4.492 5.610 494369 C8H3'-C8H6 4.493 7.733 1012940 C8H3'-U9H1' 4.491 5.666 1068498 C8H3'-U9H6 4.497 7.778 591537 C8H5-C7H6 5.640 7.241 91903 C8H5-C8H6 5.640 7.732 1304728 C8H5'2-C8H6 4.055 7.733 253659 U9H1'-U9H6 5.665 7.779 335515 U9H2'-U9H1' 4.231 5.666 545710 U9H2'-U9H5 4.231 5.738 76232 U9H2'-U9H6 4.231 7.784 1103762 U9H2'-A10H8 4.232 8.148 116237 U9H3'-U9H1' 4.432 5.663 94559 U9H3'-A10H8 4.430 8.145 354747 U9H4'-U9H1' 4.148 5.665 286440 U9H4'-A10H8 4.144 8.144 122981 U9H5-U9H6 5.737 7.781 1434857 U9H5'2-U9H6 3.966 7.784 170353 A10H1'-A10H8 5.775 8.145 207861 A10H2'-A10H8 4.532 8.144 382276 A10H3'-A10H1' 4.528 5.772 661111 A10H4'-A10H1' 4.140 5.776 200675 A10H4'-A10H8 4.144 8.144 122981 A10H5'1-A10H8 4.044 8.146 132020 A10H5'2-A10H8 3.940 8.148 105192 A10H8-C11H6 8.146 7.692 189010 C11H1'-C11H6 5.792 7.697 304584 C11H2'-C11H1' 4.391 5.792 849637 C11H2'-A12H8 4.390 8.456 119981 C11H3'-A12H1' 4.660 5.970 59011 C11H3'-A12H8 4.661 8.460 212959 C11H5-C11H6 5.709 7.694 957970 C11H5'1-C11H1' 4.194 5.786 107861 C11H5'2-C11H6 4.077 7.700 177497 C11H5'2-A12H8 4.069 8.454 64137 C11H6-A10H8 7.699 8.153 234125 A12H1'-A12H8 5.964 8.458 121370 A12H1'-G13H8 5.962 7.465 67493 A12H2'-A12H1' 4.845 5.964 707668 A12H2'-A12H8 4.844 8.456 243823 A12H2'-G13H8 4.845 7.464 366890 A12H3'-A12H1' 4.615 5.959 177285 A12H3'-A12H8 4.622 8.458 209601 A12H5'1-A12H8 4.350 8.456 109753 A12H5'2-A12H8 4.308 8.459 253809 G13H1'-A12H2 5.309 8.056 98750 G13H1'-G13H8 5.307 7.468 58052 G13H1'-U14H6 5.303 7.720 53895 G13H2'-G13H1' 4.529 5.309 310204 G13H2'-G13H8 4.528 7.462 140916 G13H3'-G13H8 4.387 7.463 312267 G13H5'1-G13H8 4.387 7.463 312267 G13H5'2-G13H8 4.148 7.468 281689 U14H1'-U14H6 5.588 7.718 258788 U14H2'-U14H1' 4.674 5.586 976086 U14H2'-G15H1' 4.669 5.762 174069 U14H2'-G15H8 4.672 7.694 1903751 U14H3'-U14H6 4.531 7.718 2020611 U14H4'-U14H1' 4.461 5.587 258096 U14H5-U14H6 5.106 7.720 1295483 U14H5'1-U14H6 4.553 7.715 1172354 U14H5'2-U14H6 4.123 7.717 238141 G15H1'-A6H2 5.760 7.317 76823 G15H1'-G15H8 5.759 7.694 221712 G15H2'-G15H1' 4.596 5.762 1096381 G15H2'-A16H1' 4.596 5.821 257511 G15H2'-A16H8 4.595 7.782 1650504 G15H3'-G15H1' 4.632 5.764 201936 G15H5'2-G15H8 4.169 7.693 287090 A16H1'-? 5.814 7.781 237901 A16H2'-A16H1' 4.552 5.816 1189400 A16H2'-A17H8 4.554 7.772 2281927 A16H3'-A16H1' 4.659 5.813 228055 A16H3'-A16H8 4.663 7.779 854208 A16H4'-A16H1' 4.508 5.815 393993 A16H5'2-A16H8 4.150 7.783 362855 A17H1'-A16H2 5.881 7.071 83059 A17H1'-A17H8 5.880 7.776 146585 A17H2'-A17H1' 4.492 5.879 1255400 A17H5'2-A17H8 4.109 7.779 334701 A17H8-C18H6 7.774 7.388 141920 C18H1'-A17H2 5.359 7.775 97821 C18H1'-C18H6 5.357 7.408 182600 C18H2'-C18H1' 4.065 5.359 868983 C18H2'-C18H6 4.060 7.412 192775 C18H2'-C19H1' 4.068 6.110 59889 C18H2'-C19H5 4.065 5.471 110634 C18H2'-C19H6 4.065 7.454 1091651 C18H3'-C18H6 4.330 7.408 777862 C18H3'-C19H5 4.333 5.473 92909 C18H3'-C19H6 4.328 7.445 227833 C18H4'-C18H6 4.560 7.408 237699 C18H5-A17H8 5.172 7.773 121677 C18H5-C18H6 5.177 7.408 1184714 C18H5'1-C18H1' 4.489 5.363 177542 C18H5'1-C18H6 4.493 7.408 1342635 C18H5'2-C18H6 3.997 7.406 219607 C19H1'-C19H6 6.111 7.455 177821 C19H2'-C19H1' 4.629 6.110 626637 C19H2'-C19H6 4.628 7.457 566751 C19H3'-C19H1' 4.940 6.109 99996 C19H3'-C19H6 4.935 7.454 312643 C19H4'-C19H1' 4.402 6.109 409480 C19H5-C19H6 5.470 7.453 1150058 ; save_