data_30622 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30622 _Entry.Title ; Solution Structure of lncRNA (LINK-A) 20-nt Hexaloop Hairpin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-28 _Entry.Accession_date 2019-06-28 _Entry.Last_release_date 2019-08-02 _Entry.Original_release_date 2019-08-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30622 stop_ 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 A. Amado A. Y. . . 30622 2 M. Walker M. . . . 30622 3 G. Varani G. . . . 30622 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID LINK-A . 30622 REPLICATION . 30622 RNA . 30622 hairpin . 30622 lncRNA . 30622 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30622 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 109 30622 '15N chemical shifts' 8 30622 '1H chemical shifts' 163 30622 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 . . 2020-06-26 . original BMRB . 30622 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6PK9 . 30622 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30622 _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 ; Structure of the lncRNA LINK-A Hexaloop Hairpin in PI(3,4,5)P3 Interaction ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _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 . _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 A. Amado A. Y. . . 30622 1 2 M. Walker M. . . . 30622 1 3 G. Varani G. . . . 30622 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30622 _Assembly.ID 1 _Assembly.Name LINK-A _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 entity_1 1 $entity_1 A A yes . . . . . . 30622 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30622 _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 ; GGAGGGUAGACUCGCUCUCC ; _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 20 _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 6414.854 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID LINK-A common 30622 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 30622 1 2 . G . 30622 1 3 . A . 30622 1 4 . G . 30622 1 5 . G . 30622 1 6 . G . 30622 1 7 . U . 30622 1 8 . A . 30622 1 9 . G . 30622 1 10 . A . 30622 1 11 . C . 30622 1 12 . U . 30622 1 13 . C . 30622 1 14 . G . 30622 1 15 . C . 30622 1 16 . U . 30622 1 17 . C . 30622 1 18 . U . 30622 1 19 . C . 30622 1 20 . C . 30622 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 30622 1 . G 2 2 30622 1 . A 3 3 30622 1 . G 4 4 30622 1 . G 5 5 30622 1 . G 6 6 30622 1 . U 7 7 30622 1 . A 8 8 30622 1 . G 9 9 30622 1 . A 10 10 30622 1 . C 11 11 30622 1 . U 12 12 30622 1 . C 13 13 30622 1 . G 14 14 30622 1 . C 15 15 30622 1 . U 16 16 30622 1 . C 17 17 30622 1 . U 18 18 30622 1 . C 19 19 30622 1 . C 20 20 30622 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 30622 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30622 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 30622 _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' . . . . . . . . . . . . . . . . 30622 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30622 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 mM RNA, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _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 RNA 'natural abundance' . . 1 $entity_1 . . 0.9 . . mM . . . . 30622 1 2 'Sodium Phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30622 1 3 EDTA 'natural abundance' . . . . . . 0.01 . . mM . . . . 30622 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30622 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM RNA, 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 RNA 'natural abundance' . . 1 $entity_1 . . 0.6 . . mM . . . . 30622 2 2 'Sodium Phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30622 2 3 EDTA 'natural abundance' . . . . . . 0.01 . . mM . . . . 30622 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30622 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] RNA, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _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 RNA '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 30622 3 2 'Sodium Phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30622 3 3 EDTA 'natural abundance' . . . . . . 0.01 . . mM . . . . 30622 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30622 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] RNA, 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 RNA '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 30622 4 2 'Sodium Phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30622 4 3 EDTA 'natural abundance' . . . . . . 0.01 . . mM . . . . 30622 4 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 30622 _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 pH 6.0 . pH 30622 1 pressure 1 . atm 30622 1 temperature 278 . K 30622 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 30622 _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 pH 6.0 . pH 30622 2 pressure 1 . atm 30622 2 temperature 298 . K 30622 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 30622 _Sample_condition_list.ID 3 _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 pH 6.0 . pH 30622 3 pressure 1 . atm 30622 3 temperature 298 . K 30622 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30622 _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' . . 30622 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30622 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30622 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30622 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30622 2 . 'structure calculation' 30622 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30622 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30622 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30622 3 . 'peak picking' 30622 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 30622 _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 30622 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30622 _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 . . . 30622 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 600 . . . 30622 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 30622 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30622 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30622 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30622 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30622 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30622 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30622 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 30622 _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 internal indirect 0.10132912 . . . . . 30622 1 H 1 DSS 'methyl protons' . . . . ppm 0.0000 internal direct 1.0 . . . . . 30622 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30622 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 30622 _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 . _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-1H NOESY' . . . 30622 1 2 '2D 1H-1H TOCSY' . . . 30622 1 3 '2D 1H-1H NOESY' . . . 30622 1 4 '2D 1H-1H NOESY' . . . 30622 1 5 '2D 1H-15N HSQC' . . . 30622 1 6 '2D 1H-13C HSQC' . . . 30622 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 12.112 . . . . . . . A 1 G H1 . 30622 1 2 . 1 . 1 1 1 G H1' H 1 5.642 . . . . . . . A 1 G H1' . 30622 1 3 . 1 . 1 1 1 G H3' H 1 4.954 . . . . . . . A 1 G H3' . 30622 1 4 . 1 . 1 1 1 G H4' H 1 4.531 . . . . . . . A 1 G H4' . 30622 1 5 . 1 . 1 1 1 G H5' H 1 4.399 . . . . . . . A 1 G H5' . 30622 1 6 . 1 . 1 1 1 G H5'' H 1 4.232 . . . . . . . A 1 G H5'' . 30622 1 7 . 1 . 1 1 1 G H8 H 1 8.079 . . . . . . . A 1 G H8 . 30622 1 8 . 1 . 1 1 1 G C1' C 13 88.746 . . . . . . . A 1 G C1' . 30622 1 9 . 1 . 1 1 1 G C2' C 13 72.385 . . . . . . . A 1 G C2' . 30622 1 10 . 1 . 1 1 1 G C3' C 13 71.928 . . . . . . . A 1 G C3' . 30622 1 11 . 1 . 1 1 1 G C4' C 13 80.652 . . . . . . . A 1 G C4' . 30622 1 12 . 1 . 1 1 1 G C5' C 13 63.341 . . . . . . . A 1 G C5' . 30622 1 13 . 1 . 1 1 1 G C8 C 13 136.206 . . . . . . . A 1 G C8 . 30622 1 14 . 1 . 1 1 1 G HO2' H 1 4.907 . . . . . . . A 1 G HO2' . 30622 1 15 . 1 . 1 2 2 G H1 H 1 12.119 . . . . . . . A 2 G H1 . 30622 1 16 . 1 . 1 2 2 G H1' H 1 5.872 . . . . . . . A 2 G H1' . 30622 1 17 . 1 . 1 2 2 G H3' H 1 4.555 . . . . . . . A 2 G H3' . 30622 1 18 . 1 . 1 2 2 G H4' H 1 4.464 . . . . . . . A 2 G H4' . 30622 1 19 . 1 . 1 2 2 G H5' H 1 4.455 . . . . . . . A 2 G H5' . 30622 1 20 . 1 . 1 2 2 G H5'' H 1 4.245 . . . . . . . A 2 G H5'' . 30622 1 21 . 1 . 1 2 2 G H8 H 1 7.495 . . . . . . . A 2 G H8 . 30622 1 22 . 1 . 1 2 2 G H22 H 1 5.685 . . . . . . . A 2 G H22 . 30622 1 23 . 1 . 1 2 2 G C1' C 13 90.192 . . . . . . . A 2 G C1' . 30622 1 24 . 1 . 1 2 2 G C2' C 13 72.975 . . . . . . . A 2 G C2' . 30622 1 25 . 1 . 1 2 2 G C3' C 13 70.394 . . . . . . . A 2 G C3' . 30622 1 26 . 1 . 1 2 2 G C5' C 13 64.073 . . . . . . . A 2 G C5' . 30622 1 27 . 1 . 1 2 2 G C8 C 13 134.253 . . . . . . . A 2 G C8 . 30622 1 28 . 1 . 1 2 2 G N1 N 15 146.86 . . . . . . . A 2 G N1 . 30622 1 29 . 1 . 1 2 2 G HO2' H 1 4.643 . . . . . . . A 2 G HO2' . 30622 1 30 . 1 . 1 3 3 A H1' H 1 5.962 . . . . . . . A 3 A H1' . 30622 1 31 . 1 . 1 3 3 A H2 H 1 7.442 . . . . . . . A 3 A H2 . 30622 1 32 . 1 . 1 3 3 A H3' H 1 4.566 . . . . . . . A 3 A H3' . 30622 1 33 . 1 . 1 3 3 A H4' H 1 4.485 . . . . . . . A 3 A H4' . 30622 1 34 . 1 . 1 3 3 A H5' H 1 4.136 . . . . . . . A 3 A H5' . 30622 1 35 . 1 . 1 3 3 A H5'' H 1 4.138 . . . . . . . A 3 A H5'' . 30622 1 36 . 1 . 1 3 3 A H8 H 1 7.722 . . . . . . . A 3 A H8 . 30622 1 37 . 1 . 1 3 3 A H61 H 1 7.945 . . . . . . . A 3 A H61 . 30622 1 38 . 1 . 1 3 3 A H62 H 1 6.747 . . . . . . . A 3 A H62 . 30622 1 39 . 1 . 1 3 3 A C1' C 13 90.162 . . . . . . . A 3 A C1' . 30622 1 40 . 1 . 1 3 3 A C2 C 13 150.957 . . . . . . . A 3 A C2 . 30622 1 41 . 1 . 1 3 3 A C2' C 13 72.65 . . . . . . . A 3 A C2' . 30622 1 42 . 1 . 1 3 3 A C3' C 13 73.517 . . . . . . . A 3 A C3' . 30622 1 43 . 1 . 1 3 3 A C4' C 13 79.224 . . . . . . . A 3 A C4' . 30622 1 44 . 1 . 1 3 3 A C5' C 13 62.2 . . . . . . . A 3 A C5' . 30622 1 45 . 1 . 1 3 3 A C8 C 13 136.453 . . . . . . . A 3 A C8 . 30622 1 46 . 1 . 1 3 3 A HO2' H 1 4.641 . . . . . . . A 3 A HO2' . 30622 1 47 . 1 . 1 4 4 G H1 H 1 12.407 . . . . . . . A 4 G H1 . 30622 1 48 . 1 . 1 4 4 G H1' H 1 5.667 . . . . . . . A 4 G H1' . 30622 1 49 . 1 . 1 4 4 G H3' H 1 4.397 . . . . . . . A 4 G H3' . 30622 1 50 . 1 . 1 4 4 G H4' H 1 4.269 . . . . . . . A 4 G H4' . 30622 1 51 . 1 . 1 4 4 G H5'' H 1 4.019 . . . . . . . A 4 G H5'' . 30622 1 52 . 1 . 1 4 4 G H8 H 1 7.124 . . . . . . . A 4 G H8 . 30622 1 53 . 1 . 1 4 4 G H21 H 1 7.848 . . . . . . . A 4 G H21 . 30622 1 54 . 1 . 1 4 4 G H22 H 1 5.765 . . . . . . . A 4 G H22 . 30622 1 55 . 1 . 1 4 4 G C1' C 13 89.464 . . . . . . . A 4 G C1' . 30622 1 56 . 1 . 1 4 4 G C2' C 13 73.329 . . . . . . . A 4 G C2' . 30622 1 57 . 1 . 1 4 4 G C3' C 13 70.413 . . . . . . . A 4 G C3' . 30622 1 58 . 1 . 1 4 4 G C5' C 13 62.868 . . . . . . . A 4 G C5' . 30622 1 59 . 1 . 1 4 4 G C8 C 13 133.144 . . . . . . . A 4 G C8 . 30622 1 60 . 1 . 1 4 4 G N1 N 15 147.6 . . . . . . . A 4 G N1 . 30622 1 61 . 1 . 1 4 4 G HO2' H 1 4.456 . . . . . . . A 4 G HO2' . 30622 1 62 . 1 . 1 5 5 G H1 H 1 10.716 . . . . . . . A 5 G H1 . 30622 1 63 . 1 . 1 5 5 G H1' H 1 5.706 . . . . . . . A 5 G H1' . 30622 1 64 . 1 . 1 5 5 G H3' H 1 4.244 . . . . . . . A 5 G H3' . 30622 1 65 . 1 . 1 5 5 G H4' H 1 4.272 . . . . . . . A 5 G H4' . 30622 1 66 . 1 . 1 5 5 G H5' H 1 3.958 . . . . . . . A 5 G H5' . 30622 1 67 . 1 . 1 5 5 G H5'' H 1 4.013 . . . . . . . A 5 G H5'' . 30622 1 68 . 1 . 1 5 5 G H8 H 1 7.008 . . . . . . . A 5 G H8 . 30622 1 69 . 1 . 1 5 5 G H21 H 1 6.111 . . . . . . . A 5 G H21 . 30622 1 70 . 1 . 1 5 5 G H22 H 1 5.515 . . . . . . . A 5 G H22 . 30622 1 71 . 1 . 1 5 5 G C1' C 13 90.744 . . . . . . . A 5 G C1' . 30622 1 72 . 1 . 1 5 5 G C2' C 13 72.395 . . . . . . . A 5 G C2' . 30622 1 73 . 1 . 1 5 5 G C3' C 13 70.88 . . . . . . . A 5 G C3' . 30622 1 74 . 1 . 1 5 5 G C5' C 13 64.453 . . . . . . . A 5 G C5' . 30622 1 75 . 1 . 1 5 5 G C8 C 13 134.042 . . . . . . . A 5 G C8 . 30622 1 76 . 1 . 1 5 5 G N1 N 15 143.24 . . . . . . . A 5 G N1 . 30622 1 77 . 1 . 1 5 5 G HO2' H 1 4.732 . . . . . . . A 5 G HO2' . 30622 1 78 . 1 . 1 6 6 G H1 H 1 13.15 . . . . . . . A 6 G H1 . 30622 1 79 . 1 . 1 6 6 G H1' H 1 5.767 . . . . . . . A 6 G H1' . 30622 1 80 . 1 . 1 6 6 G H3' H 1 4.41 . . . . . . . A 6 G H3' . 30622 1 81 . 1 . 1 6 6 G H5'' H 1 4.045 . . . . . . . A 6 G H5'' . 30622 1 82 . 1 . 1 6 6 G H8 H 1 7.158 . . . . . . . A 6 G H8 . 30622 1 83 . 1 . 1 6 6 G H21 H 1 8.463 . . . . . . . A 6 G H21 . 30622 1 84 . 1 . 1 6 6 G H22 H 1 6.323 . . . . . . . A 6 G H22 . 30622 1 85 . 1 . 1 6 6 G C1' C 13 90.272 . . . . . . . A 6 G C1' . 30622 1 86 . 1 . 1 6 6 G C2' C 13 74.103 . . . . . . . A 6 G C2' . 30622 1 87 . 1 . 1 6 6 G C3' C 13 69.394 . . . . . . . A 6 G C3' . 30622 1 88 . 1 . 1 6 6 G C5' C 13 61.595 . . . . . . . A 6 G C5' . 30622 1 89 . 1 . 1 6 6 G C8 C 13 133.127 . . . . . . . A 6 G C8 . 30622 1 90 . 1 . 1 6 6 G N1 N 15 148.03 . . . . . . . A 6 G N1 . 30622 1 91 . 1 . 1 6 6 G HO2' H 1 4.545 . . . . . . . A 6 G HO2' . 30622 1 92 . 1 . 1 7 7 U H1' H 1 5.493 . . . . . . . A 7 U H1' . 30622 1 93 . 1 . 1 7 7 U H3 H 1 11.364 . . . . . . . A 7 U H3 . 30622 1 94 . 1 . 1 7 7 U H3' H 1 4.394 . . . . . . . A 7 U H3' . 30622 1 95 . 1 . 1 7 7 U H4' H 1 4.456 . . . . . . . A 7 U H4' . 30622 1 96 . 1 . 1 7 7 U H5 H 1 5.434 . . . . . . . A 7 U H5 . 30622 1 97 . 1 . 1 7 7 U H5' H 1 4.085 . . . . . . . A 7 U H5' . 30622 1 98 . 1 . 1 7 7 U H5'' H 1 4.037 . . . . . . . A 7 U H5'' . 30622 1 99 . 1 . 1 7 7 U H6 H 1 7.522 . . . . . . . A 7 U H6 . 30622 1 100 . 1 . 1 7 7 U C1' C 13 90.611 . . . . . . . A 7 U C1' . 30622 1 101 . 1 . 1 7 7 U C2' C 13 73.145 . . . . . . . A 7 U C2' . 30622 1 102 . 1 . 1 7 7 U C4' C 13 79.567 . . . . . . . A 7 U C4' . 30622 1 103 . 1 . 1 7 7 U C5 C 13 101.777 . . . . . . . A 7 U C5 . 30622 1 104 . 1 . 1 7 7 U C5' C 13 64.195 . . . . . . . A 7 U C5' . 30622 1 105 . 1 . 1 7 7 U C6 C 13 137.461 . . . . . . . A 7 U C6 . 30622 1 106 . 1 . 1 7 7 U N3 N 15 158.36 . . . . . . . A 7 U N3 . 30622 1 107 . 1 . 1 7 7 U HO2' H 1 4.256 . . . . . . . A 7 U HO2' . 30622 1 108 . 1 . 1 8 8 A H1' H 1 5.819 . . . . . . . A 8 A H1' . 30622 1 109 . 1 . 1 8 8 A H2 H 1 7.462 . . . . . . . A 8 A H2 . 30622 1 110 . 1 . 1 8 8 A H3' H 1 4.493 . . . . . . . A 8 A H3' . 30622 1 111 . 1 . 1 8 8 A H4' H 1 4.559 . . . . . . . A 8 A H4' . 30622 1 112 . 1 . 1 8 8 A H5' H 1 4.091 . . . . . . . A 8 A H5' . 30622 1 113 . 1 . 1 8 8 A H8 H 1 8.096 . . . . . . . A 8 A H8 . 30622 1 114 . 1 . 1 8 8 A C1' C 13 89.594 . . . . . . . A 8 A C1' . 30622 1 115 . 1 . 1 8 8 A C2 C 13 150.604 . . . . . . . A 8 A C2 . 30622 1 116 . 1 . 1 8 8 A C2' C 13 73.004 . . . . . . . A 8 A C2' . 30622 1 117 . 1 . 1 8 8 A C5' C 13 63.98 . . . . . . . A 8 A C5' . 30622 1 118 . 1 . 1 8 8 A C8 C 13 137.998 . . . . . . . A 8 A C8 . 30622 1 119 . 1 . 1 8 8 A HO2' H 1 4.471 . . . . . . . A 8 A HO2' . 30622 1 120 . 1 . 1 9 9 G H1' H 1 5.474 . . . . . . . A 9 G H1' . 30622 1 121 . 1 . 1 9 9 G H3' H 1 4.583 . . . . . . . A 9 G H3' . 30622 1 122 . 1 . 1 9 9 G H4' H 1 4.377 . . . . . . . A 9 G H4' . 30622 1 123 . 1 . 1 9 9 G H5' H 1 4.266 . . . . . . . A 9 G H5' . 30622 1 124 . 1 . 1 9 9 G H5'' H 1 4.061 . . . . . . . A 9 G H5'' . 30622 1 125 . 1 . 1 9 9 G H8 H 1 7.598 . . . . . . . A 9 G H8 . 30622 1 126 . 1 . 1 9 9 G C1' C 13 88.187 . . . . . . . A 9 G C1' . 30622 1 127 . 1 . 1 9 9 G C2' C 13 72.083 . . . . . . . A 9 G C2' . 30622 1 128 . 1 . 1 9 9 G C4' C 13 81.738 . . . . . . . A 9 G C4' . 30622 1 129 . 1 . 1 9 9 G C5' C 13 64.168 . . . . . . . A 9 G C5' . 30622 1 130 . 1 . 1 9 9 G C8 C 13 136.506 . . . . . . . A 9 G C8 . 30622 1 131 . 1 . 1 9 9 G HO2' H 1 4.546 . . . . . . . A 9 G HO2' . 30622 1 132 . 1 . 1 10 10 A H1' H 1 5.956 . . . . . . . A 10 A H1' . 30622 1 133 . 1 . 1 10 10 A H2 H 1 8.064 . . . . . . . A 10 A H2 . 30622 1 134 . 1 . 1 10 10 A H3' H 1 4.716 . . . . . . . A 10 A H3' . 30622 1 135 . 1 . 1 10 10 A H4' H 1 4.442 . . . . . . . A 10 A H4' . 30622 1 136 . 1 . 1 10 10 A H5' H 1 4.236 . . . . . . . A 10 A H5' . 30622 1 137 . 1 . 1 10 10 A H5'' H 1 4.078 . . . . . . . A 10 A H5'' . 30622 1 138 . 1 . 1 10 10 A H8 H 1 8.234 . . . . . . . A 10 A H8 . 30622 1 139 . 1 . 1 10 10 A C1' C 13 87.529 . . . . . . . A 10 A C1' . 30622 1 140 . 1 . 1 10 10 A C2 C 13 152.197 . . . . . . . A 10 A C2 . 30622 1 141 . 1 . 1 10 10 A C2' C 13 73.768 . . . . . . . A 10 A C2' . 30622 1 142 . 1 . 1 10 10 A C3' C 13 73.357 . . . . . . . A 10 A C3' . 30622 1 143 . 1 . 1 10 10 A C4' C 13 82.5 . . . . . . . A 10 A C4' . 30622 1 144 . 1 . 1 10 10 A C5' C 13 63.577 . . . . . . . A 10 A C5' . 30622 1 145 . 1 . 1 10 10 A C8 C 13 139.12 . . . . . . . A 10 A C8 . 30622 1 146 . 1 . 1 10 10 A HO2' H 1 4.656 . . . . . . . A 10 A HO2' . 30622 1 147 . 1 . 1 11 11 C H1' H 1 5.758 . . . . . . . A 11 C H1' . 30622 1 148 . 1 . 1 11 11 C H3' H 1 4.542 . . . . . . . A 11 C H3' . 30622 1 149 . 1 . 1 11 11 C H4' H 1 4.349 . . . . . . . A 11 C H4' . 30622 1 150 . 1 . 1 11 11 C H5 H 1 5.698 . . . . . . . A 11 C H5 . 30622 1 151 . 1 . 1 11 11 C H6 H 1 7.613 . . . . . . . A 11 C H6 . 30622 1 152 . 1 . 1 11 11 C C1' C 13 88.456 . . . . . . . A 11 C C1' . 30622 1 153 . 1 . 1 11 11 C C2' C 13 73.697 . . . . . . . A 11 C C2' . 30622 1 154 . 1 . 1 11 11 C C3' C 13 69.676 . . . . . . . A 11 C C3' . 30622 1 155 . 1 . 1 11 11 C C4' C 13 82.104 . . . . . . . A 11 C C4' . 30622 1 156 . 1 . 1 11 11 C C5 C 13 94.741 . . . . . . . A 11 C C5 . 30622 1 157 . 1 . 1 11 11 C C6 C 13 140.506 . . . . . . . A 11 C C6 . 30622 1 158 . 1 . 1 11 11 C HO2' H 1 4.197 . . . . . . . A 11 C HO2' . 30622 1 159 . 1 . 1 12 12 U H1' H 1 5.86 . . . . . . . A 12 U H1' . 30622 1 160 . 1 . 1 12 12 U H4' H 1 4.418 . . . . . . . A 12 U H4' . 30622 1 161 . 1 . 1 12 12 U H5 H 1 5.798 . . . . . . . A 12 U H5 . 30622 1 162 . 1 . 1 12 12 U H5' H 1 4.569 . . . . . . . A 12 U H5' . 30622 1 163 . 1 . 1 12 12 U H5'' H 1 4.077 . . . . . . . A 12 U H5'' . 30622 1 164 . 1 . 1 12 12 U H6 H 1 7.751 . . . . . . . A 12 U H6 . 30622 1 165 . 1 . 1 12 12 U C1' C 13 88.596 . . . . . . . A 12 U C1' . 30622 1 166 . 1 . 1 12 12 U C2' C 13 73.2 . . . . . . . A 12 U C2' . 30622 1 167 . 1 . 1 12 12 U C4' C 13 81.904 . . . . . . . A 12 U C4' . 30622 1 168 . 1 . 1 12 12 U C5 C 13 102.509 . . . . . . . A 12 U C5 . 30622 1 169 . 1 . 1 12 12 U C5' C 13 62.121 . . . . . . . A 12 U C5' . 30622 1 170 . 1 . 1 12 12 U C6 C 13 141.065 . . . . . . . A 12 U C6 . 30622 1 171 . 1 . 1 12 12 U HO2' H 1 4.379 . . . . . . . A 12 U HO2' . 30622 1 172 . 1 . 1 13 13 C H1' H 1 5.987 . . . . . . . A 13 C H1' . 30622 1 173 . 1 . 1 13 13 C H3' H 1 4.522 . . . . . . . A 13 C H3' . 30622 1 174 . 1 . 1 13 13 C H4' H 1 4.273 . . . . . . . A 13 C H4' . 30622 1 175 . 1 . 1 13 13 C H5 H 1 6.037 . . . . . . . A 13 C H5 . 30622 1 176 . 1 . 1 13 13 C H5' H 1 4.199 . . . . . . . A 13 C H5' . 30622 1 177 . 1 . 1 13 13 C H5'' H 1 4.073 . . . . . . . A 13 C H5'' . 30622 1 178 . 1 . 1 13 13 C H6 H 1 7.898 . . . . . . . A 13 C H6 . 30622 1 179 . 1 . 1 13 13 C C1' C 13 89.025 . . . . . . . A 13 C C1' . 30622 1 180 . 1 . 1 13 13 C C2' C 13 72.763 . . . . . . . A 13 C C2' . 30622 1 181 . 1 . 1 13 13 C C5 C 13 96.217 . . . . . . . A 13 C C5 . 30622 1 182 . 1 . 1 13 13 C C5' C 13 64.821 . . . . . . . A 13 C C5' . 30622 1 183 . 1 . 1 13 13 C C6 C 13 139.679 . . . . . . . A 13 C C6 . 30622 1 184 . 1 . 1 13 13 C HO2' H 1 4.439 . . . . . . . A 13 C HO2' . 30622 1 185 . 1 . 1 14 14 G H1 H 1 10.813 . . . . . . . A 14 G H1 . 30622 1 186 . 1 . 1 14 14 G H1' H 1 5.728 . . . . . . . A 14 G H1' . 30622 1 187 . 1 . 1 14 14 G H3' H 1 4.374 . . . . . . . A 14 G H3' . 30622 1 188 . 1 . 1 14 14 G H4' H 1 4.339 . . . . . . . A 14 G H4' . 30622 1 189 . 1 . 1 14 14 G H5' H 1 4.25 . . . . . . . A 14 G H5' . 30622 1 190 . 1 . 1 14 14 G H5'' H 1 4.066 . . . . . . . A 14 G H5'' . 30622 1 191 . 1 . 1 14 14 G H8 H 1 7.95 . . . . . . . A 14 G H8 . 30622 1 192 . 1 . 1 14 14 G H21 H 1 6.03 . . . . . . . A 14 G H21 . 30622 1 193 . 1 . 1 14 14 G H22 H 1 5.522 . . . . . . . A 14 G H22 . 30622 1 194 . 1 . 1 14 14 G C1' C 13 90.616 . . . . . . . A 14 G C1' . 30622 1 195 . 1 . 1 14 14 G C2' C 13 72.338 . . . . . . . A 14 G C2' . 30622 1 196 . 1 . 1 14 14 G C3' C 13 69.04 . . . . . . . A 14 G C3' . 30622 1 197 . 1 . 1 14 14 G C5' C 13 64.921 . . . . . . . A 14 G C5' . 30622 1 198 . 1 . 1 14 14 G C8 C 13 135.472 . . . . . . . A 14 G C8 . 30622 1 199 . 1 . 1 14 14 G N1 N 15 143.64 . . . . . . . A 14 G N1 . 30622 1 200 . 1 . 1 14 14 G HO2' H 1 4.664 . . . . . . . A 14 G HO2' . 30622 1 201 . 1 . 1 15 15 C H1' H 1 5.434 . . . . . . . A 15 C H1' . 30622 1 202 . 1 . 1 15 15 C H3' H 1 4.375 . . . . . . . A 15 C H3' . 30622 1 203 . 1 . 1 15 15 C H5 H 1 5.351 . . . . . . . A 15 C H5 . 30622 1 204 . 1 . 1 15 15 C H5'' H 1 4.056 . . . . . . . A 15 C H5'' . 30622 1 205 . 1 . 1 15 15 C H6 H 1 7.557 . . . . . . . A 15 C H6 . 30622 1 206 . 1 . 1 15 15 C H41 H 1 8.123 . . . . . . . A 15 C H41 . 30622 1 207 . 1 . 1 15 15 C H42 H 1 6.793 . . . . . . . A 15 C H42 . 30622 1 208 . 1 . 1 15 15 C C1' C 13 91.11 . . . . . . . A 15 C C1' . 30622 1 209 . 1 . 1 15 15 C C2' C 13 72.267 . . . . . . . A 15 C C2' . 30622 1 210 . 1 . 1 15 15 C C5 C 13 94.671 . . . . . . . A 15 C C5 . 30622 1 211 . 1 . 1 15 15 C C6 C 13 137.76 . . . . . . . A 15 C C6 . 30622 1 212 . 1 . 1 15 15 C HO2' H 1 4.472 . . . . . . . A 15 C HO2' . 30622 1 213 . 1 . 1 16 16 U H1' H 1 5.67 . . . . . . . A 16 U H1' . 30622 1 214 . 1 . 1 16 16 U H3 H 1 11.643 . . . . . . . A 16 U H3 . 30622 1 215 . 1 . 1 16 16 U H3' H 1 4.531 . . . . . . . A 16 U H3' . 30622 1 216 . 1 . 1 16 16 U H5 H 1 5.778 . . . . . . . A 16 U H5 . 30622 1 217 . 1 . 1 16 16 U H5' H 1 4.347 . . . . . . . A 16 U H5' . 30622 1 218 . 1 . 1 16 16 U H5'' H 1 4.058 . . . . . . . A 16 U H5'' . 30622 1 219 . 1 . 1 16 16 U H6 H 1 7.836 . . . . . . . A 16 U H6 . 30622 1 220 . 1 . 1 16 16 U C1' C 13 91.275 . . . . . . . A 16 U C1' . 30622 1 221 . 1 . 1 16 16 U C2' C 13 73.032 . . . . . . . A 16 U C2' . 30622 1 222 . 1 . 1 16 16 U C3' C 13 72.631 . . . . . . . A 16 U C3' . 30622 1 223 . 1 . 1 16 16 U C5 C 13 102.338 . . . . . . . A 16 U C5 . 30622 1 224 . 1 . 1 16 16 U C5' C 13 64.593 . . . . . . . A 16 U C5' . 30622 1 225 . 1 . 1 16 16 U C6 C 13 138.355 . . . . . . . A 16 U C6 . 30622 1 226 . 1 . 1 16 16 U N3 N 15 157.74 . . . . . . . A 16 U N3 . 30622 1 227 . 1 . 1 16 16 U HO2' H 1 4.144 . . . . . . . A 16 U HO2' . 30622 1 228 . 1 . 1 17 17 C H1' H 1 5.678 . . . . . . . A 17 C H1' . 30622 1 229 . 1 . 1 17 17 C H3' H 1 4.126 . . . . . . . A 17 C H3' . 30622 1 230 . 1 . 1 17 17 C H4' H 1 4.38 . . . . . . . A 17 C H4' . 30622 1 231 . 1 . 1 17 17 C H5 H 1 5.694 . . . . . . . A 17 C H5 . 30622 1 232 . 1 . 1 17 17 C H5' H 1 4.308 . . . . . . . A 17 C H5' . 30622 1 233 . 1 . 1 17 17 C H5'' H 1 3.984 . . . . . . . A 17 C H5'' . 30622 1 234 . 1 . 1 17 17 C H6 H 1 7.919 . . . . . . . A 17 C H6 . 30622 1 235 . 1 . 1 17 17 C H41 H 1 8.198 . . . . . . . A 17 C H41 . 30622 1 236 . 1 . 1 17 17 C H42 H 1 6.691 . . . . . . . A 17 C H42 . 30622 1 237 . 1 . 1 17 17 C C1' C 13 90.025 . . . . . . . A 17 C C1' . 30622 1 238 . 1 . 1 17 17 C C2' C 13 74.745 . . . . . . . A 17 C C2' . 30622 1 239 . 1 . 1 17 17 C C3' C 13 66.973 . . . . . . . A 17 C C3' . 30622 1 240 . 1 . 1 17 17 C C5 C 13 95.728 . . . . . . . A 17 C C5 . 30622 1 241 . 1 . 1 17 17 C C5' C 13 62.801 . . . . . . . A 17 C C5' . 30622 1 242 . 1 . 1 17 17 C C6 C 13 141.263 . . . . . . . A 17 C C6 . 30622 1 243 . 1 . 1 17 17 C HO2' H 1 3.946 . . . . . . . A 17 C HO2' . 30622 1 244 . 1 . 1 18 18 U H1' H 1 5.538 . . . . . . . A 18 U H1' . 30622 1 245 . 1 . 1 18 18 U H3 H 1 13.808 . . . . . . . A 18 U H3 . 30622 1 246 . 1 . 1 18 18 U H3' H 1 4.462 . . . . . . . A 18 U H3' . 30622 1 247 . 1 . 1 18 18 U H4' H 1 4.094 . . . . . . . A 18 U H4' . 30622 1 248 . 1 . 1 18 18 U H5 H 1 5.441 . . . . . . . A 18 U H5 . 30622 1 249 . 1 . 1 18 18 U H6 H 1 7.614 . . . . . . . A 18 U H6 . 30622 1 250 . 1 . 1 18 18 U C1' C 13 91.479 . . . . . . . A 18 U C1' . 30622 1 251 . 1 . 1 18 18 U C2' C 13 72.876 . . . . . . . A 18 U C2' . 30622 1 252 . 1 . 1 18 18 U C3' C 13 69.394 . . . . . . . A 18 U C3' . 30622 1 253 . 1 . 1 18 18 U C4' C 13 80.742 . . . . . . . A 18 U C4' . 30622 1 254 . 1 . 1 18 18 U C5 C 13 95.249 . . . . . . . A 18 U C5 . 30622 1 255 . 1 . 1 18 18 U C6 C 13 139.071 . . . . . . . A 18 U C6 . 30622 1 256 . 1 . 1 18 18 U N3 N 15 162.55 . . . . . . . A 18 U N3 . 30622 1 257 . 1 . 1 18 18 U HO2' H 1 4.161 . . . . . . . A 18 U HO2' . 30622 1 258 . 1 . 1 19 19 C H1' H 1 5.535 . . . . . . . A 19 C H1' . 30622 1 259 . 1 . 1 19 19 C H3' H 1 4.372 . . . . . . . A 19 C H3' . 30622 1 260 . 1 . 1 19 19 C H5 H 1 5.618 . . . . . . . A 19 C H5 . 30622 1 261 . 1 . 1 19 19 C H5' H 1 4.208 . . . . . . . A 19 C H5' . 30622 1 262 . 1 . 1 19 19 C H5'' H 1 4.516 . . . . . . . A 19 C H5'' . 30622 1 263 . 1 . 1 19 19 C H6 H 1 7.877 . . . . . . . A 19 C H6 . 30622 1 264 . 1 . 1 19 19 C H41 H 1 7.747 . . . . . . . A 19 C H41 . 30622 1 265 . 1 . 1 19 19 C H42 H 1 6.763 . . . . . . . A 19 C H42 . 30622 1 266 . 1 . 1 19 19 C C1' C 13 91.08 . . . . . . . A 19 C C1' . 30622 1 267 . 1 . 1 19 19 C C2' C 13 72.664 . . . . . . . A 19 C C2' . 30622 1 268 . 1 . 1 19 19 C C5 C 13 94.451 . . . . . . . A 19 C C5 . 30622 1 269 . 1 . 1 19 19 C C5' C 13 61.707 . . . . . . . A 19 C C5' . 30622 1 270 . 1 . 1 19 19 C C6 C 13 140.623 . . . . . . . A 19 C C6 . 30622 1 271 . 1 . 1 19 19 C HO2' H 1 4.31 . . . . . . . A 19 C HO2' . 30622 1 272 . 1 . 1 20 20 C H1' H 1 5.465 . . . . . . . A 20 C H1' . 30622 1 273 . 1 . 1 20 20 C H3' H 1 4.405 . . . . . . . A 20 C H3' . 30622 1 274 . 1 . 1 20 20 C H5 H 1 5.397 . . . . . . . A 20 C H5 . 30622 1 275 . 1 . 1 20 20 C H6 H 1 7.893 . . . . . . . A 20 C H6 . 30622 1 276 . 1 . 1 20 20 C C1' C 13 91.071 . . . . . . . A 20 C C1' . 30622 1 277 . 1 . 1 20 20 C C2' C 13 72.735 . . . . . . . A 20 C C2' . 30622 1 278 . 1 . 1 20 20 C C5 C 13 100.411 . . . . . . . A 20 C C5 . 30622 1 279 . 1 . 1 20 20 C C6 C 13 139.172 . . . . . . . A 20 C C6 . 30622 1 280 . 1 . 1 20 20 C HO2' H 1 4.471 . . . . . . . A 20 C HO2' . 30622 1 stop_ save_