data_30257 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30257 _Entry.Title ; Structure of wild type pre-miR21 apical loop ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-27 _Entry.Accession_date 2017-02-27 _Entry.Last_release_date 2017-05-02 _Entry.Original_release_date 2017-05-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Shortridge M. D. . . 30257 2 G. Varani G. . . . 30257 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RNA . 30257 'microRNA miR-21 oncomiR pre-miRNA' . 30257 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30257 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 129 30257 '1H chemical shifts' 180 30257 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-03-15 2017-02-27 update BMRB 'update entry citation' 30257 1 . . 2017-06-08 2017-02-27 original author 'original release' 30257 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5UZT 'BMRB Entry Tracking System' 30257 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30257 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acschembio.7b00180 _Citation.PubMed_ID 28437065 _Citation.Full_citation . _Citation.Title ; A macrocyclic peptide ligand binds the oncogenic microRNA-21 precursor and suppresses Dicer processing. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1611 _Citation.Page_last 1620 _Citation.Year 2017 _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 M. Shortridge M. D. . . 30257 1 2 M. Walker M. J. . . 30257 1 3 T. Pavelitz T. . . . 30257 1 4 Y. Chen Y. . . . 30257 1 5 W. Yang W. . . . 30257 1 6 G. Varani G. . . . 30257 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30257 _Assembly.ID 1 _Assembly.Name pre-miR-21 _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 . . . . . . 30257 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30257 _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 ; GGUGUUGACUGUUGAAUCUC AUGGCAACACC ; _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 31 _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 9912.896 _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 22 G . 30257 1 2 23 G . 30257 1 3 24 U . 30257 1 4 25 G . 30257 1 5 26 U . 30257 1 6 27 U . 30257 1 7 28 G . 30257 1 8 29 A . 30257 1 9 30 C . 30257 1 10 31 U . 30257 1 11 32 G . 30257 1 12 33 U . 30257 1 13 34 U . 30257 1 14 35 G . 30257 1 15 36 A . 30257 1 16 37 A . 30257 1 17 38 U . 30257 1 18 39 C . 30257 1 19 40 U . 30257 1 20 41 C . 30257 1 21 42 A . 30257 1 22 43 U . 30257 1 23 44 G . 30257 1 24 45 G . 30257 1 25 46 C . 30257 1 26 47 A . 30257 1 27 48 A . 30257 1 28 49 C . 30257 1 29 50 A . 30257 1 30 51 C . 30257 1 31 52 C . 30257 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 30257 1 . G 2 2 30257 1 . U 3 3 30257 1 . G 4 4 30257 1 . U 5 5 30257 1 . U 6 6 30257 1 . G 7 7 30257 1 . A 8 8 30257 1 . C 9 9 30257 1 . U 10 10 30257 1 . G 11 11 30257 1 . U 12 12 30257 1 . U 13 13 30257 1 . G 14 14 30257 1 . A 15 15 30257 1 . A 16 16 30257 1 . U 17 17 30257 1 . C 18 18 30257 1 . U 19 19 30257 1 . C 20 20 30257 1 . A 21 21 30257 1 . U 22 22 30257 1 . G 23 23 30257 1 . G 24 24 30257 1 . C 25 25 30257 1 . A 26 26 30257 1 . A 27 27 30257 1 . C 28 28 30257 1 . A 29 29 30257 1 . C 30 30 30257 1 . C 31 31 30257 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 30257 _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 . . . . . . . . . . . . . 30257 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 30257 _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' . . . . . . . . . . . . . . . . 30257 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30257 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.1 mM pre-miR-21, 10 mM potassium phosphate, 10 mM sodium chloride, 0.01 mM EDTA, 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 EDTA 'natural abundance' . . . . . . 0.01 . . mM . . . . 30257 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30257 1 3 pre-miR-21 'natural abundance' 1 $assembly 1 $entity_1 . . 1.1 . . mM . . . . 30257 1 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30257 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30257 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.1 mM pre-miR-21, 10 mM potassium phosphate, 10 mM sodium chloride, 0.01 mM EDTA, 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 EDTA 'natural abundance' . . . . . . 0.01 . . mM . . . . 30257 2 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30257 2 3 pre-miR-21 'natural abundance' 1 $assembly 1 $entity_1 . . 1.1 . . mM . . . . 30257 2 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30257 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30257 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-99% 13C; U-99% 15N] pre-miR-21, 10 mM potassium phosphate, 10 mM sodium chloride, 0.01 mM EDTA, 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 EDTA 'natural abundance' . . . . . . 0.01 . . mM . . . . 30257 3 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30257 3 3 pre-miR-21 '[U-99% 13C; U-99% 15N]' 1 $assembly 1 $entity_1 . . 0.5 . . mM . . . . 30257 3 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30257 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30257 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-99% 13C; U-99% 15N] pre-miR-21, 10 mM potassium phosphate, 10 mM sodium chloride, 0.01 g/L EDTA, 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 EDTA 'natural abundance' . . . . . . 0.01 . . g/L . . . . 30257 4 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30257 4 3 pre-miR-21 '[U-99% 13C; U-99% 15N]' 1 $assembly 1 $entity_1 . . 0.5 . . mM . . . . 30257 4 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30257 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 30257 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 30257 1 pH 6.5 . pH 30257 1 pressure 1 . atm 30257 1 temperature 278 . K 30257 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 30257 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 30257 2 pH 6.5 . pH 30257 2 pressure 1 . atm 30257 2 temperature 310 . K 30257 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30257 _Software.ID 1 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30257 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30257 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30257 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30257 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30257 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30257 _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 . . 30257 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30257 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30257 _Software.ID 4 _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' . . 30257 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30257 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30257 _Software.ID 5 _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' . . 30257 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30257 5 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 30257 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30257 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30257 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 500 . . . 30257 1 2 NMR_spectrometer_2 Bruker AvanceIII . 800 . . . 30257 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 30257 _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 . . . . . . . . . . . . . . . . 30257 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30257 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30257 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30257 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30257 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30257 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 30257 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 0.25144953 . . . . . 30257 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30257 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30257 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 30257 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_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' . . isotropic 30257 1 2 '3D 1H-13C NOESY' . . isotropic 30257 1 3 '2D 1H-1H TOCSY' . . isotropic 30257 1 4 '2D 1H-15N HSQC' . . isotropic 30257 1 5 '3D 1H-15N NOESY' . . isotropic 30257 1 6 '2D 1H-1H NOESY' . . isotropic 30257 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 5.83 . . . . . . . A 22 G H1' . 30257 1 2 . 1 1 1 1 G H3' H 1 4.73 . . . . . . . A 22 G H3' . 30257 1 3 . 1 1 1 1 G H4' H 1 4.51 . . . . . . . A 22 G H4' . 30257 1 4 . 1 1 1 1 G H5' H 1 4.46 . . . . . . . A 22 G H5' . 30257 1 5 . 1 1 1 1 G H5'' H 1 4.28 . . . . . . . A 22 G H5'' . 30257 1 6 . 1 1 1 1 G H8 H 1 8.24 . . . . . . . A 22 G H8 . 30257 1 7 . 1 1 1 1 G C1' C 13 89.91 . . . . . . . A 22 G C1' . 30257 1 8 . 1 1 1 1 G C2' C 13 72.42 . . . . . . . A 22 G C2' . 30257 1 9 . 1 1 1 1 G C3' C 13 70.15 . . . . . . . A 22 G C3' . 30257 1 10 . 1 1 1 1 G C4' C 13 80.53 . . . . . . . A 22 G C4' . 30257 1 11 . 1 1 1 1 G C5' C 13 63.72 . . . . . . . A 22 G C5' . 30257 1 12 . 1 1 1 1 G C8 C 13 136.84 . . . . . . . A 22 G C8 . 30257 1 13 . 1 1 1 1 G HO2' H 1 4.95 . . . . . . . A 22 G HO2' . 30257 1 14 . 1 1 2 2 G H1 H 1 13.39 . . . . . . . A 23 G H1 . 30257 1 15 . 1 1 2 2 G H1' H 1 5.9 . . . . . . . A 23 G H1' . 30257 1 16 . 1 1 2 2 G H3' H 1 4.58 . . . . . . . A 23 G H3' . 30257 1 17 . 1 1 2 2 G H4' H 1 4.53 . . . . . . . A 23 G H4' . 30257 1 18 . 1 1 2 2 G H5' H 1 4.52 . . . . . . . A 23 G H5' . 30257 1 19 . 1 1 2 2 G H5'' H 1 4.19 . . . . . . . A 23 G H5'' . 30257 1 20 . 1 1 2 2 G H8 H 1 7.62 . . . . . . . A 23 G H8 . 30257 1 21 . 1 1 2 2 G H21 H 1 6.33 . . . . . . . A 23 G H21 . 30257 1 22 . 1 1 2 2 G C1' C 13 90.57 . . . . . . . A 23 G C1' . 30257 1 23 . 1 1 2 2 G C2' C 13 72.74 . . . . . . . A 23 G C2' . 30257 1 24 . 1 1 2 2 G C3' C 13 70.23 . . . . . . . A 23 G C3' . 30257 1 25 . 1 1 2 2 G C4' C 13 79.82 . . . . . . . A 23 G C4' . 30257 1 26 . 1 1 2 2 G C5' C 13 62.89 . . . . . . . A 23 G C5' . 30257 1 27 . 1 1 2 2 G C8 C 13 134.47 . . . . . . . A 23 G C8 . 30257 1 28 . 1 1 2 2 G HO2' H 1 4.49 . . . . . . . A 23 G HO2' . 30257 1 29 . 1 1 3 3 U H1' H 1 5.57 . . . . . . . A 24 U H1' . 30257 1 30 . 1 1 3 3 U H3 H 1 13.74 . . . . . . . A 24 U H3 . 30257 1 31 . 1 1 3 3 U H3' H 1 4.56 . . . . . . . A 24 U H3' . 30257 1 32 . 1 1 3 3 U H4' H 1 4.47 . . . . . . . A 24 U H4' . 30257 1 33 . 1 1 3 3 U H5 H 1 5.14 . . . . . . . A 24 U H5 . 30257 1 34 . 1 1 3 3 U H5' H 1 4.57 . . . . . . . A 24 U H5' . 30257 1 35 . 1 1 3 3 U H5'' H 1 4.12 . . . . . . . A 24 U H5'' . 30257 1 36 . 1 1 3 3 U H6 H 1 7.72 . . . . . . . A 24 U H6 . 30257 1 37 . 1 1 3 3 U C1' C 13 90.89 . . . . . . . A 24 U C1' . 30257 1 38 . 1 1 3 3 U C2' C 13 72.77 . . . . . . . A 24 U C2' . 30257 1 39 . 1 1 3 3 U C3' C 13 69.8 . . . . . . . A 24 U C3' . 30257 1 40 . 1 1 3 3 U C4' C 13 79.35 . . . . . . . A 24 U C4' . 30257 1 41 . 1 1 3 3 U C5 C 13 100.4 . . . . . . . A 24 U C5 . 30257 1 42 . 1 1 3 3 U C5' C 13 62.1 . . . . . . . A 24 U C5' . 30257 1 43 . 1 1 3 3 U C6 C 13 138.58 . . . . . . . A 24 U C6 . 30257 1 44 . 1 1 3 3 U HO2' H 1 4.69 . . . . . . . A 24 U HO2' . 30257 1 45 . 1 1 4 4 G H1 H 1 12.61 . . . . . . . A 25 G H1 . 30257 1 46 . 1 1 4 4 G H1' H 1 5.76 . . . . . . . A 25 G H1' . 30257 1 47 . 1 1 4 4 G H3' H 1 4.5 . . . . . . . A 25 G H3' . 30257 1 48 . 1 1 4 4 G H4' H 1 4.49 . . . . . . . A 25 G H4' . 30257 1 49 . 1 1 4 4 G H5' H 1 4.47 . . . . . . . A 25 G H5' . 30257 1 50 . 1 1 4 4 G H5'' H 1 4.15 . . . . . . . A 25 G H5'' . 30257 1 51 . 1 1 4 4 G H8 H 1 7.69 . . . . . . . A 25 G H8 . 30257 1 52 . 1 1 4 4 G H21 H 1 6.51 . . . . . . . A 25 G H21 . 30257 1 53 . 1 1 4 4 G C1' C 13 90.3 . . . . . . . A 25 G C1' . 30257 1 54 . 1 1 4 4 G C2' C 13 72.8 . . . . . . . A 25 G C2' . 30257 1 55 . 1 1 4 4 G C3' C 13 70.94 . . . . . . . A 25 G C3' . 30257 1 56 . 1 1 4 4 G C4' C 13 79.49 . . . . . . . A 25 G C4' . 30257 1 57 . 1 1 4 4 G C5' C 13 63.62 . . . . . . . A 25 G C5' . 30257 1 58 . 1 1 4 4 G C8 C 13 133.76 . . . . . . . A 25 G C8 . 30257 1 59 . 1 1 4 4 G HO2' H 1 4.46 . . . . . . . A 25 G HO2' . 30257 1 60 . 1 1 5 5 U H1' H 1 5.45 . . . . . . . A 26 U H1' . 30257 1 61 . 1 1 5 5 U H3 H 1 14.3 . . . . . . . A 26 U H3 . 30257 1 62 . 1 1 5 5 U H3' H 1 4.45 . . . . . . . A 26 U H3' . 30257 1 63 . 1 1 5 5 U H4' H 1 4.42 . . . . . . . A 26 U H4' . 30257 1 64 . 1 1 5 5 U H5 H 1 5.04 . . . . . . . A 26 U H5 . 30257 1 65 . 1 1 5 5 U H5' H 1 4.58 . . . . . . . A 26 U H5' . 30257 1 66 . 1 1 5 5 U H5'' H 1 4.14 . . . . . . . A 26 U H5'' . 30257 1 67 . 1 1 5 5 U H6 H 1 7.76 . . . . . . . A 26 U H6 . 30257 1 68 . 1 1 5 5 U C1' C 13 91.22 . . . . . . . A 26 U C1' . 30257 1 69 . 1 1 5 5 U C2' C 13 72.521 . . . . . . . A 26 U C2' . 30257 1 70 . 1 1 5 5 U C3' C 13 69.55 . . . . . . . A 26 U C3' . 30257 1 71 . 1 1 5 5 U C4' C 13 79.63 . . . . . . . A 26 U C4' . 30257 1 72 . 1 1 5 5 U C5 C 13 99.9 . . . . . . . A 26 U C5 . 30257 1 73 . 1 1 5 5 U C5' C 13 62.03 . . . . . . . A 26 U C5' . 30257 1 74 . 1 1 5 5 U C6 C 13 139.276 . . . . . . . A 26 U C6 . 30257 1 75 . 1 1 5 5 U HO2' H 1 4.43 . . . . . . . A 26 U HO2' . 30257 1 76 . 1 1 6 6 U H1' H 1 5.6 . . . . . . . A 27 U H1' . 30257 1 77 . 1 1 6 6 U H3 H 1 13.12 . . . . . . . A 27 U H3 . 30257 1 78 . 1 1 6 6 U H3' H 1 4.7 . . . . . . . A 27 U H3' . 30257 1 79 . 1 1 6 6 U H4' H 1 4.56 . . . . . . . A 27 U H4' . 30257 1 80 . 1 1 6 6 U H5 H 1 5.554 . . . . . . . A 27 U H5 . 30257 1 81 . 1 1 6 6 U H5'' H 1 4.15 . . . . . . . A 27 U H5'' . 30257 1 82 . 1 1 6 6 U H6 H 1 7.93 . . . . . . . A 27 U H6 . 30257 1 83 . 1 1 6 6 U C1' C 13 90.71 . . . . . . . A 27 U C1' . 30257 1 84 . 1 1 6 6 U C2' C 13 72.95 . . . . . . . A 27 U C2' . 30257 1 85 . 1 1 6 6 U C3' C 13 69.8 . . . . . . . A 27 U C3' . 30257 1 86 . 1 1 6 6 U C4' C 13 79.35 . . . . . . . A 27 U C4' . 30257 1 87 . 1 1 6 6 U C5 C 13 101.2 . . . . . . . A 27 U C5 . 30257 1 88 . 1 1 6 6 U C5' C 13 62.01 . . . . . . . A 27 U C5' . 30257 1 89 . 1 1 6 6 U C6 C 13 139.24 . . . . . . . A 27 U C6 . 30257 1 90 . 1 1 6 6 U HO2' H 1 4.52 . . . . . . . A 27 U HO2' . 30257 1 91 . 1 1 7 7 G H1 H 1 11.77 . . . . . . . A 28 G H1 . 30257 1 92 . 1 1 7 7 G H1' H 1 5.68 . . . . . . . A 28 G H1' . 30257 1 93 . 1 1 7 7 G H8 H 1 7.7 . . . . . . . A 28 G H8 . 30257 1 94 . 1 1 7 7 G H21 H 1 7.22 . . . . . . . A 28 G H21 . 30257 1 95 . 1 1 7 7 G H22 H 1 5.96 . . . . . . . A 28 G H22 . 30257 1 96 . 1 1 7 7 G C1' C 13 89.79 . . . . . . . A 28 G C1' . 30257 1 97 . 1 1 7 7 G C2' C 13 73.14 . . . . . . . A 28 G C2' . 30257 1 98 . 1 1 7 7 G C8 C 13 134.33 . . . . . . . A 28 G C8 . 30257 1 99 . 1 1 7 7 G HO2' H 1 4.41 . . . . . . . A 28 G HO2' . 30257 1 100 . 1 1 8 8 A H1' H 1 5.94 . . . . . . . A 29 A H1' . 30257 1 101 . 1 1 8 8 A H2 H 1 8.06 . . . . . . . A 29 A H2 . 30257 1 102 . 1 1 8 8 A H8 H 1 8.13 . . . . . . . A 29 A H8 . 30257 1 103 . 1 1 8 8 A H61 H 1 10.4 . . . . . . . A 29 A H61 . 30257 1 104 . 1 1 8 8 A H62 H 1 9.08 . . . . . . . A 29 A H62 . 30257 1 105 . 1 1 8 8 A C1' C 13 88.96 . . . . . . . A 29 A C1' . 30257 1 106 . 1 1 8 8 A C8 C 13 138.46 . . . . . . . A 29 A C8 . 30257 1 107 . 1 1 8 8 A HO2' H 1 4.6 . . . . . . . A 29 A HO2' . 30257 1 108 . 1 1 9 9 C H5 H 1 5.32 . . . . . . . A 30 C H5 . 30257 1 109 . 1 1 9 9 C H6 H 1 7.33 . . . . . . . A 30 C H6 . 30257 1 110 . 1 1 10 10 U H1' H 1 5.376 . . . . . . . A 31 U H1' . 30257 1 111 . 1 1 10 10 U H5 H 1 5.47 . . . . . . . A 31 U H5 . 30257 1 112 . 1 1 10 10 U H6 H 1 7.6 . . . . . . . A 31 U H6 . 30257 1 113 . 1 1 10 10 U C1' C 13 90.45 . . . . . . . A 31 U C1' . 30257 1 114 . 1 1 10 10 U C5 C 13 101.38 . . . . . . . A 31 U C5 . 30257 1 115 . 1 1 10 10 U C6 C 13 139.43 . . . . . . . A 31 U C6 . 30257 1 116 . 1 1 10 10 U HO2' H 1 4.41 . . . . . . . A 31 U HO2' . 30257 1 117 . 1 1 11 11 G H4' H 1 4.28 . . . . . . . A 32 G H4' . 30257 1 118 . 1 1 11 11 G H8 H 1 7.74 . . . . . . . A 32 G H8 . 30257 1 119 . 1 1 11 11 G C1' C 13 88.95 . . . . . . . A 32 G C1' . 30257 1 120 . 1 1 11 11 G C2' C 13 72.98 . . . . . . . A 32 G C2' . 30257 1 121 . 1 1 11 11 G C4' C 13 81.67 . . . . . . . A 32 G C4' . 30257 1 122 . 1 1 11 11 G C8 C 13 134.54 . . . . . . . A 32 G C8 . 30257 1 123 . 1 1 11 11 G HO2' H 1 4.54 . . . . . . . A 32 G HO2' . 30257 1 124 . 1 1 12 12 U H1' H 1 5.65 . . . . . . . A 33 U H1' . 30257 1 125 . 1 1 12 12 U H5 H 1 5.65 . . . . . . . A 33 U H5 . 30257 1 126 . 1 1 12 12 U H6 H 1 7.706 . . . . . . . A 33 U H6 . 30257 1 127 . 1 1 12 12 U C1' C 13 88.8 . . . . . . . A 33 U C1' . 30257 1 128 . 1 1 12 12 U C5 C 13 102.35 . . . . . . . A 33 U C5 . 30257 1 129 . 1 1 12 12 U C6 C 13 140.59 . . . . . . . A 33 U C6 . 30257 1 130 . 1 1 12 12 U HO2' H 1 4.26 . . . . . . . A 33 U HO2' . 30257 1 131 . 1 1 13 13 U H1' H 1 5.64 . . . . . . . A 34 U H1' . 30257 1 132 . 1 1 13 13 U H4' H 1 4.31 . . . . . . . A 34 U H4' . 30257 1 133 . 1 1 13 13 U H5 H 1 5.54 . . . . . . . A 34 U H5 . 30257 1 134 . 1 1 13 13 U H6 H 1 7.64 . . . . . . . A 34 U H6 . 30257 1 135 . 1 1 13 13 U C1' C 13 87.52 . . . . . . . A 34 U C1' . 30257 1 136 . 1 1 13 13 U C4' C 13 81.84 . . . . . . . A 34 U C4' . 30257 1 137 . 1 1 13 13 U C5 C 13 102.139 . . . . . . . A 34 U C5 . 30257 1 138 . 1 1 13 13 U C6 C 13 140.36 . . . . . . . A 34 U C6 . 30257 1 139 . 1 1 13 13 U HO2' H 1 4.505 . . . . . . . A 34 U HO2' . 30257 1 140 . 1 1 14 14 G H1' H 1 5.63 . . . . . . . A 35 G H1' . 30257 1 141 . 1 1 14 14 G H4' H 1 4.36 . . . . . . . A 35 G H4' . 30257 1 142 . 1 1 14 14 G H8 H 1 7.82 . . . . . . . A 35 G H8 . 30257 1 143 . 1 1 14 14 G C1' C 13 88.13 . . . . . . . A 35 G C1' . 30257 1 144 . 1 1 14 14 G C4' C 13 81.74 . . . . . . . A 35 G C4' . 30257 1 145 . 1 1 14 14 G C8 C 13 135.51 . . . . . . . A 35 G C8 . 30257 1 146 . 1 1 14 14 G HO2' H 1 4.66 . . . . . . . A 35 G HO2' . 30257 1 147 . 1 1 15 15 A H1' H 1 5.83 . . . . . . . A 36 A H1' . 30257 1 148 . 1 1 15 15 A H2 H 1 7.94 . . . . . . . A 36 A H2 . 30257 1 149 . 1 1 15 15 A H4' H 1 4.47 . . . . . . . A 36 A H4' . 30257 1 150 . 1 1 15 15 A H8 H 1 8.14 . . . . . . . A 36 A H8 . 30257 1 151 . 1 1 15 15 A C1' C 13 87.97 . . . . . . . A 36 A C1' . 30257 1 152 . 1 1 15 15 A C4' C 13 82.32 . . . . . . . A 36 A C4' . 30257 1 153 . 1 1 15 15 A C8 C 13 139.14 . . . . . . . A 36 A C8 . 30257 1 154 . 1 1 15 15 A HO2' H 1 4.64 . . . . . . . A 36 A HO2' . 30257 1 155 . 1 1 16 16 A H1' H 1 5.65 . . . . . . . A 37 A H1' . 30257 1 156 . 1 1 16 16 A H2 H 1 7.824 . . . . . . . A 37 A H2 . 30257 1 157 . 1 1 16 16 A H8 H 1 7.82 . . . . . . . A 37 A H8 . 30257 1 158 . 1 1 16 16 A C1' C 13 88.59 . . . . . . . A 37 A C1' . 30257 1 159 . 1 1 16 16 A C2' C 13 73.05 . . . . . . . A 37 A C2' . 30257 1 160 . 1 1 16 16 A C8 C 13 136.84 . . . . . . . A 37 A C8 . 30257 1 161 . 1 1 16 16 A HO2' H 1 4.29 . . . . . . . A 37 A HO2' . 30257 1 162 . 1 1 17 17 U H1' H 1 5.77 . . . . . . . A 38 U H1' . 30257 1 163 . 1 1 17 17 U H4' H 1 4.39 . . . . . . . A 38 U H4' . 30257 1 164 . 1 1 17 17 U H5 H 1 5.68 . . . . . . . A 38 U H5 . 30257 1 165 . 1 1 17 17 U H6 H 1 7.69 . . . . . . . A 38 U H6 . 30257 1 166 . 1 1 17 17 U C1' C 13 88.22 . . . . . . . A 38 U C1' . 30257 1 167 . 1 1 17 17 U C2' C 13 73.94 . . . . . . . A 38 U C2' . 30257 1 168 . 1 1 17 17 U C4' C 13 82.6 . . . . . . . A 38 U C4' . 30257 1 169 . 1 1 17 17 U C5 C 13 102.47 . . . . . . . A 38 U C5 . 30257 1 170 . 1 1 17 17 U C6 C 13 140.9 . . . . . . . A 38 U C6 . 30257 1 171 . 1 1 17 17 U HO2' H 1 4.55 . . . . . . . A 38 U HO2' . 30257 1 172 . 1 1 18 18 C H1' H 1 5.84 . . . . . . . A 39 C H1' . 30257 1 173 . 1 1 18 18 C H5 H 1 5.91 . . . . . . . A 39 C H5 . 30257 1 174 . 1 1 18 18 C H6 H 1 7.76 . . . . . . . A 39 C H6 . 30257 1 175 . 1 1 18 18 C C1' C 13 89.24 . . . . . . . A 39 C C1' . 30257 1 176 . 1 1 18 18 C C2' C 13 73.39 . . . . . . . A 39 C C2' . 30257 1 177 . 1 1 18 18 C C5 C 13 96.17 . . . . . . . A 39 C C5 . 30257 1 178 . 1 1 18 18 C C6 C 13 141.38 . . . . . . . A 39 C C6 . 30257 1 179 . 1 1 18 18 C HO2' H 1 4.34 . . . . . . . A 39 C HO2' . 30257 1 180 . 1 1 19 19 U H1' H 1 5.78 . . . . . . . A 40 U H1' . 30257 1 181 . 1 1 19 19 U H3' H 1 4.51 . . . . . . . A 40 U H3' . 30257 1 182 . 1 1 19 19 U H5 H 1 5.79 . . . . . . . A 40 U H5 . 30257 1 183 . 1 1 19 19 U H6 H 1 7.81 . . . . . . . A 40 U H6 . 30257 1 184 . 1 1 19 19 U C1' C 13 88.83 . . . . . . . A 40 U C1' . 30257 1 185 . 1 1 19 19 U C2' C 13 72.78 . . . . . . . A 40 U C2' . 30257 1 186 . 1 1 19 19 U C5 C 13 102.42 . . . . . . . A 40 U C5 . 30257 1 187 . 1 1 19 19 U C6 C 13 140.91 . . . . . . . A 40 U C6 . 30257 1 188 . 1 1 19 19 U HO2' H 1 4.4 . . . . . . . A 40 U HO2' . 30257 1 189 . 1 1 20 20 C H1' H 1 5.69 . . . . . . . A 41 C H1' . 30257 1 190 . 1 1 20 20 C H4' H 1 4.41 . . . . . . . A 41 C H4' . 30257 1 191 . 1 1 20 20 C H5 H 1 5.86 . . . . . . . A 41 C H5 . 30257 1 192 . 1 1 20 20 C H6 H 1 7.7 . . . . . . . A 41 C H6 . 30257 1 193 . 1 1 20 20 C C1' C 13 90.34 . . . . . . . A 41 C C1' . 30257 1 194 . 1 1 20 20 C C2' C 13 73.58 . . . . . . . A 41 C C2' . 30257 1 195 . 1 1 20 20 C C4' C 13 80.95 . . . . . . . A 41 C C4' . 30257 1 196 . 1 1 20 20 C C5 C 13 95.91 . . . . . . . A 41 C C5 . 30257 1 197 . 1 1 20 20 C C6 C 13 140.56 . . . . . . . A 41 C C6 . 30257 1 198 . 1 1 20 20 C HO2' H 1 4.67 . . . . . . . A 41 C HO2' . 30257 1 199 . 1 1 21 21 A H1' H 1 5.85 . . . . . . . A 42 A H1' . 30257 1 200 . 1 1 21 21 A H2 H 1 7.53 . . . . . . . A 42 A H2 . 30257 1 201 . 1 1 21 21 A H8 H 1 8.14 . . . . . . . A 42 A H8 . 30257 1 202 . 1 1 21 21 A C1' C 13 87.73 . . . . . . . A 42 A C1' . 30257 1 203 . 1 1 21 21 A C8 C 13 139.08 . . . . . . . A 42 A C8 . 30257 1 204 . 1 1 22 22 U H5 H 1 5.53 . . . . . . . A 43 U H5 . 30257 1 205 . 1 1 22 22 U H6 H 1 7.68 . . . . . . . A 43 U H6 . 30257 1 206 . 1 1 23 23 G H8 H 1 7.74 . . . . . . . A 44 G H8 . 30257 1 207 . 1 1 23 23 G HO2' H 1 4.67 . . . . . . . A 44 G HO2' . 30257 1 208 . 1 1 24 24 G H1' H 1 5.85 . . . . . . . A 45 G H1' . 30257 1 209 . 1 1 24 24 G H8 H 1 8.14 . . . . . . . A 45 G H8 . 30257 1 210 . 1 1 24 24 G C1' C 13 90.07 . . . . . . . A 45 G C1' . 30257 1 211 . 1 1 24 24 G C2' C 13 72.22 . . . . . . . A 45 G C2' . 30257 1 212 . 1 1 24 24 G C8 C 13 138.99 . . . . . . . A 45 G C8 . 30257 1 213 . 1 1 24 24 G HO2' H 1 4.53 . . . . . . . A 45 G HO2' . 30257 1 214 . 1 1 25 25 C H5 H 1 5.25 . . . . . . . A 46 C H5 . 30257 1 215 . 1 1 25 25 C H6 H 1 7.61 . . . . . . . A 46 C H6 . 30257 1 216 . 1 1 25 25 C H41 H 1 8.37 . . . . . . . A 46 C H41 . 30257 1 217 . 1 1 25 25 C H42 H 1 7.08 . . . . . . . A 46 C H42 . 30257 1 218 . 1 1 26 26 A H1' H 1 5.76 . . . . . . . A 47 A H1' . 30257 1 219 . 1 1 26 26 A H2 H 1 6.63 . . . . . . . A 47 A H2 . 30257 1 220 . 1 1 26 26 A H3' H 1 4.75 . . . . . . . A 47 A H3' . 30257 1 221 . 1 1 26 26 A H8 H 1 7.98 . . . . . . . A 47 A H8 . 30257 1 222 . 1 1 26 26 A H61 H 1 7.82 . . . . . . . A 47 A H61 . 30257 1 223 . 1 1 26 26 A H62 H 1 6.43 . . . . . . . A 47 A H62 . 30257 1 224 . 1 1 26 26 A C1' C 13 90.22 . . . . . . . A 47 A C1' . 30257 1 225 . 1 1 26 26 A C2 C 13 149.62 . . . . . . . A 47 A C2 . 30257 1 226 . 1 1 26 26 A C2' C 13 72.98 . . . . . . . A 47 A C2' . 30257 1 227 . 1 1 26 26 A C3' C 13 70.15 . . . . . . . A 47 A C3' . 30257 1 228 . 1 1 26 26 A C8 C 13 137.01 . . . . . . . A 47 A C8 . 30257 1 229 . 1 1 26 26 A HO2' H 1 4.47 . . . . . . . A 47 A HO2' . 30257 1 230 . 1 1 27 27 A H1' H 1 5.84 . . . . . . . A 48 A H1' . 30257 1 231 . 1 1 27 27 A H2 H 1 7.58 . . . . . . . A 48 A H2 . 30257 1 232 . 1 1 27 27 A H3' H 1 4.63 . . . . . . . A 48 A H3' . 30257 1 233 . 1 1 27 27 A H4' H 1 4.46 . . . . . . . A 48 A H4' . 30257 1 234 . 1 1 27 27 A H5' H 1 4.58 . . . . . . . A 48 A H5' . 30257 1 235 . 1 1 27 27 A H5'' H 1 4.12 . . . . . . . A 48 A H5'' . 30257 1 236 . 1 1 27 27 A H8 H 1 7.87 . . . . . . . A 48 A H8 . 30257 1 237 . 1 1 27 27 A H61 H 1 8.03 . . . . . . . A 48 A H61 . 30257 1 238 . 1 1 27 27 A H62 H 1 6.7 . . . . . . . A 48 A H62 . 30257 1 239 . 1 1 27 27 A C1' C 13 89.87 . . . . . . . A 48 A C1' . 30257 1 240 . 1 1 27 27 A C2 C 13 151.25 . . . . . . . A 48 A C2 . 30257 1 241 . 1 1 27 27 A C2' C 13 73.01 . . . . . . . A 48 A C2' . 30257 1 242 . 1 1 27 27 A C3' C 13 69.88 . . . . . . . A 48 A C3' . 30257 1 243 . 1 1 27 27 A C4' C 13 79.18 . . . . . . . A 48 A C4' . 30257 1 244 . 1 1 27 27 A C5' C 13 61.98 . . . . . . . A 48 A C5' . 30257 1 245 . 1 1 27 27 A C8 C 13 136.57 . . . . . . . A 48 A C8 . 30257 1 246 . 1 1 27 27 A HO2' H 1 4.32 . . . . . . . A 48 A HO2' . 30257 1 247 . 1 1 28 28 C H1' H 1 5.28 . . . . . . . A 49 C H1' . 30257 1 248 . 1 1 28 28 C H3' H 1 4.44 . . . . . . . A 49 C H3' . 30257 1 249 . 1 1 28 28 C H4' H 1 4.36 . . . . . . . A 49 C H4' . 30257 1 250 . 1 1 28 28 C H5 H 1 5.17 . . . . . . . A 49 C H5 . 30257 1 251 . 1 1 28 28 C H5' H 1 4.47 . . . . . . . A 49 C H5' . 30257 1 252 . 1 1 28 28 C H5'' H 1 4.04 . . . . . . . A 49 C H5'' . 30257 1 253 . 1 1 28 28 C H6 H 1 7.44 . . . . . . . A 49 C H6 . 30257 1 254 . 1 1 28 28 C H41 H 1 8.27 . . . . . . . A 49 C H41 . 30257 1 255 . 1 1 28 28 C H42 H 1 7 . . . . . . . A 49 C H42 . 30257 1 256 . 1 1 28 28 C C1' C 13 90.63 . . . . . . . A 49 C C1' . 30257 1 257 . 1 1 28 28 C C2' C 13 72.82 . . . . . . . A 49 C C2' . 30257 1 258 . 1 1 28 28 C C3' C 13 69.59 . . . . . . . A 49 C C3' . 30257 1 259 . 1 1 28 28 C C4' C 13 79.04 . . . . . . . A 49 C C4' . 30257 1 260 . 1 1 28 28 C C5 C 13 94.8 . . . . . . . A 49 C C5 . 30257 1 261 . 1 1 28 28 C C5' C 13 61.9 . . . . . . . A 49 C C5' . 30257 1 262 . 1 1 28 28 C C6 C 13 137.69 . . . . . . . A 49 C C6 . 30257 1 263 . 1 1 28 28 C HO2' H 1 4.19 . . . . . . . A 49 C HO2' . 30257 1 264 . 1 1 29 29 A H1' H 1 5.89 . . . . . . . A 50 A H1' . 30257 1 265 . 1 1 29 29 A H2 H 1 7.42 . . . . . . . A 50 A H2 . 30257 1 266 . 1 1 29 29 A H3' H 1 4.64 . . . . . . . A 50 A H3' . 30257 1 267 . 1 1 29 29 A H4' H 1 4.44 . . . . . . . A 50 A H4' . 30257 1 268 . 1 1 29 29 A H8 H 1 8 . . . . . . . A 50 A H8 . 30257 1 269 . 1 1 29 29 A H61 H 1 8.06 . . . . . . . A 50 A H61 . 30257 1 270 . 1 1 29 29 A H62 H 1 6.36 . . . . . . . A 50 A H62 . 30257 1 271 . 1 1 29 29 A C1' C 13 90.29 . . . . . . . A 50 A C1' . 30257 1 272 . 1 1 29 29 A C2 C 13 151.02 . . . . . . . A 50 A C2 . 30257 1 273 . 1 1 29 29 A C2' C 13 72.87 . . . . . . . A 50 A C2' . 30257 1 274 . 1 1 29 29 A C3' C 13 70.01 . . . . . . . A 50 A C3' . 30257 1 275 . 1 1 29 29 A C4' C 13 79.35 . . . . . . . A 50 A C4' . 30257 1 276 . 1 1 29 29 A C8 C 13 136.92 . . . . . . . A 50 A C8 . 30257 1 277 . 1 1 29 29 A HO2' H 1 4.49 . . . . . . . A 50 A HO2' . 30257 1 278 . 1 1 30 30 C H1' H 1 5.39 . . . . . . . A 51 C H1' . 30257 1 279 . 1 1 30 30 C H3' H 1 4.35 . . . . . . . A 51 C H3' . 30257 1 280 . 1 1 30 30 C H4' H 1 4.36 . . . . . . . A 51 C H4' . 30257 1 281 . 1 1 30 30 C H5 H 1 5.18 . . . . . . . A 51 C H5 . 30257 1 282 . 1 1 30 30 C H5' H 1 4.48 . . . . . . . A 51 C H5' . 30257 1 283 . 1 1 30 30 C H5'' H 1 4.03 . . . . . . . A 51 C H5'' . 30257 1 284 . 1 1 30 30 C H6 H 1 7.49 . . . . . . . A 51 C H6 . 30257 1 285 . 1 1 30 30 C H41 H 1 8.39 . . . . . . . A 51 C H41 . 30257 1 286 . 1 1 30 30 C H42 H 1 7.08 . . . . . . . A 51 C H42 . 30257 1 287 . 1 1 30 30 C C1' C 13 91.23 . . . . . . . A 51 C C1' . 30257 1 288 . 1 1 30 30 C C2' C 13 73.2 . . . . . . . A 51 C C2' . 30257 1 289 . 1 1 30 30 C C3' C 13 69.6 . . . . . . . A 51 C C3' . 30257 1 290 . 1 1 30 30 C C4' C 13 79.28 . . . . . . . A 51 C C4' . 30257 1 291 . 1 1 30 30 C C5 C 13 94.4 . . . . . . . A 51 C C5 . 30257 1 292 . 1 1 30 30 C C5' C 13 61.96 . . . . . . . A 51 C C5' . 30257 1 293 . 1 1 30 30 C C6 C 13 138.125 . . . . . . . A 51 C C6 . 30257 1 294 . 1 1 30 30 C HO2' H 1 4.1 . . . . . . . A 51 C HO2' . 30257 1 295 . 1 1 31 31 C H1' H 1 5.73 . . . . . . . A 52 C H1' . 30257 1 296 . 1 1 31 31 C H3' H 1 4.13 . . . . . . . A 52 C H3' . 30257 1 297 . 1 1 31 31 C H4' H 1 4.13 . . . . . . . A 52 C H4' . 30257 1 298 . 1 1 31 31 C H5 H 1 5.46 . . . . . . . A 52 C H5 . 30257 1 299 . 1 1 31 31 C H5' H 1 4.44 . . . . . . . A 52 C H5' . 30257 1 300 . 1 1 31 31 C H5'' H 1 4.01 . . . . . . . A 52 C H5'' . 30257 1 301 . 1 1 31 31 C H6 H 1 7.64 . . . . . . . A 52 C H6 . 30257 1 302 . 1 1 31 31 C C1' C 13 90.24 . . . . . . . A 52 C C1' . 30257 1 303 . 1 1 31 31 C C2' C 13 74.8 . . . . . . . A 52 C C2' . 30257 1 304 . 1 1 31 31 C C3' C 13 67.26 . . . . . . . A 52 C C3' . 30257 1 305 . 1 1 31 31 C C4' C 13 80.9 . . . . . . . A 52 C C4' . 30257 1 306 . 1 1 31 31 C C5 C 13 95.5 . . . . . . . A 52 C C5 . 30257 1 307 . 1 1 31 31 C C5' C 13 62.56 . . . . . . . A 52 C C5' . 30257 1 308 . 1 1 31 31 C C6 C 13 139.32 . . . . . . . A 52 C C6 . 30257 1 309 . 1 1 31 31 C HO2' H 1 3.97 . . . . . . . A 52 C HO2' . 30257 1 stop_ save_