data_34100 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34100 _Entry.Title ; NMR solution structure of the TSL2 RNA hairpin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-13 _Entry.Accession_date 2017-02-13 _Entry.Last_release_date 2017-02-16 _Entry.Original_release_date 2017-02-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Garcia-Lopez A. . . . 34100 2 A. Wacker A. . . . 34100 3 F. Tessaro F. . . . 34100 4 H. Jonker H. R.A. . . 34100 5 C. Richter C. . . . 34100 6 A. Comte A. . . . 34100 7 N. Berntenis N. . . . 34100 8 R. Schmucki R. . . . 34100 9 K. Hatje K. . . . 34100 10 D. Sciarra D. . . . 34100 11 P. Konieczny P. . . . 34100 12 G. Fournet G. . . . 34100 13 I. Faustino I. . . . 34100 14 M. Orozco M. . . . 34100 15 R. Artero R. . . . 34100 16 P. Goekjian P. . . . 34100 17 F. Metzger F. . . . 34100 18 M. Ebeling M. . . . 34100 19 B. Joseph B. . . . 34100 20 H. Schwalbe H. . . . 34100 21 L. Scapozza L. . . . 34100 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RNA . 34100 'Terminal Stem-Loop 2 Survival Motor Neuron' . 34100 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34100 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 67 34100 '15N chemical shifts' 4 34100 '1H chemical shifts' 150 34100 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 . . 2022-06-21 2017-02-13 update BMRB 'update entry citation' 34100 1 . . 2018-03-06 2017-02-13 original author 'original release' 34100 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5N5C 'BMRB Entry Tracking System' 34100 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34100 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 29795225 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Targeting RNA structure in SMN2 reverses spinal muscular atrophy molecular phenotypes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 2032 _Citation.Page_last 2032 _Citation.Year 2018 _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 Amparo Garcia-Lopez A. . . . 34100 1 2 Francesca Tessaro F. . . . 34100 1 3 Hendrik Jonker . . . . 34100 1 4 Anna Wacker A. . . . 34100 1 5 Christian Richter C. . . . 34100 1 6 Arnaud Comte A. . . . 34100 1 7 Nikolaos Berntenis N. . . . 34100 1 8 Roland Schmucki R. . . . 34100 1 9 Klas Hatje K. . . . 34100 1 10 Olivier Petermann O. . . . 34100 1 11 Gianpaolo Chiriano G. . . . 34100 1 12 Remo Perozzo R. . . . 34100 1 13 Daniel Sciarra D. . . . 34100 1 14 Piotr Konieczny P. . . . 34100 1 15 Ignacio Faustino I. . . . 34100 1 16 Guy Fournet G. . . . 34100 1 17 Modesto Orozco M. . . . 34100 1 18 Ruben Artero R. . . . 34100 1 19 Friedrich Metzger F. . . . 34100 1 20 Martin Ebeling M. . . . 34100 1 21 Peter Goekjian P. . . . 34100 1 22 Benoit Joseph B. . . . 34100 1 23 Harald Schwalbe H. . . . 34100 1 24 Leonardo Scapozza L. . . . 34100 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34100 _Assembly.ID 1 _Assembly.Name 'RNA (19-MER)' _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 . . . . . . 34100 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34100 _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 ; AUUCCUUAAAUUAAGGAGU ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6048.626 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . A . 34100 1 2 . U . 34100 1 3 . U . 34100 1 4 . C . 34100 1 5 . C . 34100 1 6 . U . 34100 1 7 . U . 34100 1 8 . A . 34100 1 9 . A . 34100 1 10 . A . 34100 1 11 . U . 34100 1 12 . U . 34100 1 13 . A . 34100 1 14 . A . 34100 1 15 . G . 34100 1 16 . G . 34100 1 17 . A . 34100 1 18 . G . 34100 1 19 . U . 34100 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . A 1 1 34100 1 . U 2 2 34100 1 . U 3 3 34100 1 . C 4 4 34100 1 . C 5 5 34100 1 . U 6 6 34100 1 . U 7 7 34100 1 . A 8 8 34100 1 . A 9 9 34100 1 . A 10 10 34100 1 . U 11 11 34100 1 . U 12 12 34100 1 . A 13 13 34100 1 . A 14 14 34100 1 . G 15 15 34100 1 . G 16 16 34100 1 . A 17 17 34100 1 . G 18 18 34100 1 . U 19 19 34100 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 34100 _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 . . . . . . . . . . . . . 34100 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 34100 _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' . . . . . . . . . . . . . . . . 34100 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34100 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM RNA (19-MER), 50 mM sodium phosphate, 0.1 mM EDTA, 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 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 34100 1 2 'RNA (19-MER)' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.6 . . mM . . . . 34100 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 34100 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34100 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM RNA (19-MER), 50 mM sodium phosphate, 0.1 mM EDTA, 99.8% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.8% 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' . . . . . . 0.1 . . mM . . . . 34100 2 2 'RNA (19-MER)' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.6 . . mM . . . . 34100 2 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 34100 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34100 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM [U-98% 13C; U-96-98% 15N]-ADE RNA (19-MER), 50 mM sodium phosphate, 0.1 mM EDTA, 99.8% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.8% 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' . . . . . . 0.1 . . mM . . . . 34100 3 2 'RNA (19-MER)' '[U-98% 13C; U-96-98% 15N]-ADE' 1 $assembly 1 $entity_1 . . 0.6 . . mM . . . . 34100 3 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 34100 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34100 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 74 . mM 34100 1 pH 6.4 . pH 34100 1 pressure 1 . atm 34100 1 temperature 298 . K 34100 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 34100 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 71 . mM 34100 2 pH 6.4 . pH 34100 2 pressure 1 . atm 34100 2 temperature 278 . K 34100 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34100 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version '1.2 HJ development version' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34100 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34100 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34100 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34100 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34100 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34100 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version 3.114 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kneller and Goddard' . . 34100 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34100 3 'data analysis' . 34100 3 'peak picking' . 34100 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34100 _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' . . 34100 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34100 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34100 _Software.ID 5 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34100 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34100 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 34100 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34100 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34100 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 34100 _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 . 600 . . . 34100 1 2 NMR_spectrometer_2 Bruker Avance . 800 . . . 34100 1 3 NMR_spectrometer_3 Bruker Avance . 900 . . . 34100 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 34100 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34100 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34100 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34100 1 4 '3D 1H-13C NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34100 1 5 '2D 12C-filtered 1H-1H NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34100 1 6 '2D 13C-editted 1H-1H NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34100 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34100 1 8 '2D 1H-1H COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34100 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34100 1 10 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34100 1 11 '2D 1H-13C HSQC sugar' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34100 1 12 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34100 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34100 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 34100 _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 water protons . . . . ppm 4.7 internal indirect 0.25144953 . . . . . 34100 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 34100 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.10132912 . . . . . 34100 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 34100 _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 'Imino and Amino at 278K' _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' . . . 34100 1 2 '2D 1H-1H NOESY' . . . 34100 1 3 '2D 1H-1H NOESY' . . . 34100 1 4 '3D 1H-13C NOESY' . . . 34100 1 5 '2D 12C-filtered 1H-1H NOESY' . . . 34100 1 6 '2D 13C-editted 1H-1H NOESY' . . . 34100 1 7 '2D 1H-1H TOCSY' . . . 34100 1 8 '2D 1H-1H COSY' . . . 34100 1 9 '2D 1H-13C HSQC' . . . 34100 1 10 '2D 1H-13C HSQC aromatic' . . . 34100 1 11 '2D 1H-13C HSQC sugar' . . . 34100 1 12 '2D 1H-15N HSQC' . . . 34100 1 13 '3D HCCH-TOCSY' . . . 34100 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 A H1' H 1 5.96 0.02 . 1 . . . . A 1 A H1' . 34100 1 2 . 1 . 1 1 1 A H2 H 1 8.10 0.02 . 1 . . . . A 1 A H2 . 34100 1 3 . 1 . 1 1 1 A H2' H 1 4.83 0.02 . 1 . . . . A 1 A H2' . 34100 1 4 . 1 . 1 1 1 A H3' H 1 4.62 0.02 . 1 . . . . A 1 A H3' . 34100 1 5 . 1 . 1 1 1 A H4' H 1 4.38 0.02 . 1 . . . . A 1 A H4' . 34100 1 6 . 1 . 1 1 1 A H5' H 1 3.95 0.02 . 2 . . . . A 1 A H5' . 34100 1 7 . 1 . 1 1 1 A H5'' H 1 3.84 0.02 . 2 . . . . A 1 A H5'' . 34100 1 8 . 1 . 1 1 1 A H8 H 1 8.25 0.02 . 1 . . . . A 1 A H8 . 34100 1 9 . 1 . 1 1 1 A C1' C 13 92.0 0.10 . 1 . . . . A 1 A C1' . 34100 1 10 . 1 . 1 1 1 A C2 C 13 154.9 0.10 . 1 . . . . A 1 A C2 . 34100 1 11 . 1 . 1 1 1 A C2' C 13 75.7 0.10 . 1 . . . . A 1 A C2' . 34100 1 12 . 1 . 1 1 1 A C3' C 13 75.9 0.10 . 1 . . . . A 1 A C3' . 34100 1 13 . 1 . 1 1 1 A C4' C 13 86.5 0.10 . 1 . . . . A 1 A C4' . 34100 1 14 . 1 . 1 1 1 A C5' C 13 63.2 0.10 . 1 . . . . A 1 A C5' . 34100 1 15 . 1 . 1 1 1 A C8 C 13 142.6 0.10 . 1 . . . . A 1 A C8 . 34100 1 16 . 1 . 1 2 2 U H1' H 1 5.79 0.02 . 1 . . . . A 2 U H1' . 34100 1 17 . 1 . 1 2 2 U H2' H 1 4.34 0.02 . 1 . . . . A 2 U H2' . 34100 1 18 . 1 . 1 2 2 U H3' H 1 4.63 0.02 . 1 . . . . A 2 U H3' . 34100 1 19 . 1 . 1 2 2 U H4' H 1 4.49 0.02 . 1 . . . . A 2 U H4' . 34100 1 20 . 1 . 1 2 2 U H5 H 1 5.66 0.02 . 1 . . . . A 2 U H5 . 34100 1 21 . 1 . 1 2 2 U H5' H 1 4.13 0.02 . 2 . . . . A 2 U H5' . 34100 1 22 . 1 . 1 2 2 U H5'' H 1 4.13 0.02 . 2 . . . . A 2 U H5'' . 34100 1 23 . 1 . 1 2 2 U H6 H 1 7.81 0.02 . 1 . . . . A 2 U H6 . 34100 1 24 . 1 . 1 3 3 U H1' H 1 5.51 0.02 . 1 . . . . A 3 U H1' . 34100 1 25 . 1 . 1 3 3 U H2' H 1 4.54 0.02 . 1 . . . . A 3 U H2' . 34100 1 26 . 1 . 1 3 3 U H3' H 1 4.43 0.02 . 1 . . . . A 3 U H3' . 34100 1 27 . 1 . 1 3 3 U H5 H 1 5.80 0.02 . 1 . . . . A 3 U H5 . 34100 1 28 . 1 . 1 3 3 U H5' H 1 4.15 0.02 . 2 . . . . A 3 U H5' . 34100 1 29 . 1 . 1 3 3 U H5'' H 1 4.15 0.02 . 2 . . . . A 3 U H5'' . 34100 1 30 . 1 . 1 3 3 U H6 H 1 8.04 0.02 . 1 . . . . A 3 U H6 . 34100 1 31 . 1 . 1 3 3 U C1' C 13 93.5 0.10 . 1 . . . . A 3 U C1' . 34100 1 32 . 1 . 1 3 3 U C5 C 13 104.0 0.10 . 1 . . . . A 3 U C5 . 34100 1 33 . 1 . 1 4 4 C H1' H 1 5.56 0.02 . 1 . . . . A 4 C H1' . 34100 1 34 . 1 . 1 4 4 C H2' H 1 4.36 0.02 . 1 . . . . A 4 C H2' . 34100 1 35 . 1 . 1 4 4 C H3' H 1 4.44 0.02 . 1 . . . . A 4 C H3' . 34100 1 36 . 1 . 1 4 4 C H5 H 1 5.72 0.02 . 1 . . . . A 4 C H5 . 34100 1 37 . 1 . 1 4 4 C H5' H 1 4.13 0.02 . 2 . . . . A 4 C H5' . 34100 1 38 . 1 . 1 4 4 C H5'' H 1 4.13 0.02 . 2 . . . . A 4 C H5'' . 34100 1 39 . 1 . 1 4 4 C H6 H 1 7.89 0.02 . 1 . . . . A 4 C H6 . 34100 1 40 . 1 . 1 4 4 C H41 H 1 8.16 0.02 . 2 . . . . A 4 C H41 . 34100 1 41 . 1 . 1 4 4 C H42 H 1 6.76 0.02 . 2 . . . . A 4 C H42 . 34100 1 42 . 1 . 1 4 4 C C1' C 13 94.2 0.10 . 1 . . . . A 4 C C1' . 34100 1 43 . 1 . 1 5 5 C H1' H 1 5.40 0.02 . 1 . . . . A 5 C H1' . 34100 1 44 . 1 . 1 5 5 C H2' H 1 4.30 0.02 . 1 . . . . A 5 C H2' . 34100 1 45 . 1 . 1 5 5 C H3' H 1 4.43 0.02 . 1 . . . . A 5 C H3' . 34100 1 46 . 1 . 1 5 5 C H5 H 1 5.47 0.02 . 1 . . . . A 5 C H5 . 34100 1 47 . 1 . 1 5 5 C H5' H 1 4.04 0.02 . 2 . . . . A 5 C H5' . 34100 1 48 . 1 . 1 5 5 C H5'' H 1 4.04 0.02 . 2 . . . . A 5 C H5'' . 34100 1 49 . 1 . 1 5 5 C H6 H 1 7.76 0.02 . 1 . . . . A 5 C H6 . 34100 1 50 . 1 . 1 5 5 C H41 H 1 8.12 0.02 . 2 . . . . A 5 C H41 . 34100 1 51 . 1 . 1 5 5 C H42 H 1 6.64 0.02 . 2 . . . . A 5 C H42 . 34100 1 52 . 1 . 1 5 5 C C1' C 13 94.3 0.10 . 1 . . . . A 5 C C1' . 34100 1 53 . 1 . 1 6 6 U H1' H 1 5.44 0.02 . 1 . . . . A 6 U H1' . 34100 1 54 . 1 . 1 6 6 U H2' H 1 4.32 0.02 . 1 . . . . A 6 U H2' . 34100 1 55 . 1 . 1 6 6 U H3 H 1 13.64 0.02 . 1 . . . . A 6 U H3 . 34100 1 56 . 1 . 1 6 6 U H5 H 1 5.32 0.02 . 1 . . . . A 6 U H5 . 34100 1 57 . 1 . 1 6 6 U H5' H 1 4.03 0.02 . 2 . . . . A 6 U H5' . 34100 1 58 . 1 . 1 6 6 U H5'' H 1 4.03 0.02 . 2 . . . . A 6 U H5'' . 34100 1 59 . 1 . 1 6 6 U H6 H 1 7.82 0.02 . 1 . . . . A 6 U H6 . 34100 1 60 . 1 . 1 6 6 U C1' C 13 94.0 0.10 . 1 . . . . A 6 U C1' . 34100 1 61 . 1 . 1 6 6 U N3 N 15 161.9 0.10 . 1 . . . . A 6 U N3 . 34100 1 62 . 1 . 1 7 7 U H1' H 1 5.55 0.02 . 1 . . . . A 7 U H1' . 34100 1 63 . 1 . 1 7 7 U H2' H 1 4.37 0.02 . 1 . . . . A 7 U H2' . 34100 1 64 . 1 . 1 7 7 U H3 H 1 12.59 0.02 . 1 . . . . A 7 U H3 . 34100 1 65 . 1 . 1 7 7 U H3' H 1 4.53 0.02 . 1 . . . . A 7 U H3' . 34100 1 66 . 1 . 1 7 7 U H5 H 1 5.50 0.02 . 1 . . . . A 7 U H5 . 34100 1 67 . 1 . 1 7 7 U H6 H 1 7.84 0.02 . 1 . . . . A 7 U H6 . 34100 1 68 . 1 . 1 7 7 U C1' C 13 93.2 0.10 . 1 . . . . A 7 U C1' . 34100 1 69 . 1 . 1 7 7 U C5 C 13 103.6 0.10 . 1 . . . . A 7 U C5 . 34100 1 70 . 1 . 1 7 7 U C6 C 13 143.5 0.10 . 1 . . . . A 7 U C6 . 34100 1 71 . 1 . 1 7 7 U N3 N 15 161.0 0.10 . 1 . . . . A 7 U N3 . 34100 1 72 . 1 . 1 8 8 A H1' H 1 5.71 0.02 . 1 . . . . A 8 A H1' . 34100 1 73 . 1 . 1 8 8 A H2 H 1 6.85 0.02 . 1 . . . . A 8 A H2 . 34100 1 74 . 1 . 1 8 8 A H2' H 1 4.52 0.02 . 1 . . . . A 8 A H2' . 34100 1 75 . 1 . 1 8 8 A H3' H 1 4.49 0.02 . 1 . . . . A 8 A H3' . 34100 1 76 . 1 . 1 8 8 A H4' H 1 4.44 0.02 . 1 . . . . A 8 A H4' . 34100 1 77 . 1 . 1 8 8 A H5' H 1 4.37 0.02 . 2 . . . . A 8 A H5' . 34100 1 78 . 1 . 1 8 8 A H5'' H 1 4.11 0.02 . 2 . . . . A 8 A H5'' . 34100 1 79 . 1 . 1 8 8 A H8 H 1 7.95 0.02 . 1 . . . . A 8 A H8 . 34100 1 80 . 1 . 1 8 8 A C1' C 13 92.4 0.10 . 1 . . . . A 8 A C1' . 34100 1 81 . 1 . 1 8 8 A C2 C 13 153.1 0.10 . 1 . . . . A 8 A C2 . 34100 1 82 . 1 . 1 8 8 A C2' C 13 75.7 0.10 . 1 . . . . A 8 A C2' . 34100 1 83 . 1 . 1 8 8 A C3' C 13 74.1 0.10 . 1 . . . . A 8 A C3' . 34100 1 84 . 1 . 1 8 8 A C4' C 13 82.8 0.10 . 1 . . . . A 8 A C4' . 34100 1 85 . 1 . 1 8 8 A C5' C 13 66.4 0.10 . 1 . . . . A 8 A C5' . 34100 1 86 . 1 . 1 8 8 A C8 C 13 139.8 0.10 . 1 . . . . A 8 A C8 . 34100 1 87 . 1 . 1 9 9 A H1' H 1 5.25 0.02 . 1 . . . . A 9 A H1' . 34100 1 88 . 1 . 1 9 9 A H2 H 1 7.94 0.02 . 1 . . . . A 9 A H2 . 34100 1 89 . 1 . 1 9 9 A H2' H 1 4.41 0.02 . 1 . . . . A 9 A H2' . 34100 1 90 . 1 . 1 9 9 A H3' H 1 4.36 0.02 . 1 . . . . A 9 A H3' . 34100 1 91 . 1 . 1 9 9 A H4' H 1 4.25 0.02 . 1 . . . . A 9 A H4' . 34100 1 92 . 1 . 1 9 9 A H5' H 1 4.19 0.02 . 2 . . . . A 9 A H5' . 34100 1 93 . 1 . 1 9 9 A H5'' H 1 3.95 0.02 . 2 . . . . A 9 A H5'' . 34100 1 94 . 1 . 1 9 9 A H8 H 1 7.63 0.02 . 1 . . . . A 9 A H8 . 34100 1 95 . 1 . 1 9 9 A C1' C 13 91.5 0.10 . 1 . . . . A 9 A C1' . 34100 1 96 . 1 . 1 9 9 A C2 C 13 155.1 0.10 . 1 . . . . A 9 A C2 . 34100 1 97 . 1 . 1 9 9 A C2' C 13 75.5 0.10 . 1 . . . . A 9 A C2' . 34100 1 98 . 1 . 1 9 9 A C3' C 13 75.4 0.10 . 1 . . . . A 9 A C3' . 34100 1 99 . 1 . 1 9 9 A C4' C 13 83.9 0.10 . 1 . . . . A 9 A C4' . 34100 1 100 . 1 . 1 9 9 A C5' C 13 66.4 0.10 . 1 . . . . A 9 A C5' . 34100 1 101 . 1 . 1 9 9 A C8 C 13 140.1 0.10 . 1 . . . . A 9 A C8 . 34100 1 102 . 1 . 1 10 10 A H1' H 1 5.66 0.02 . 1 . . . . A 10 A H1' . 34100 1 103 . 1 . 1 10 10 A H2 H 1 7.60 0.02 . 1 . . . . A 10 A H2 . 34100 1 104 . 1 . 1 10 10 A H2' H 1 4.42 0.02 . 1 . . . . A 10 A H2' . 34100 1 105 . 1 . 1 10 10 A H3' H 1 4.57 0.02 . 1 . . . . A 10 A H3' . 34100 1 106 . 1 . 1 10 10 A H4' H 1 4.40 0.02 . 1 . . . . A 10 A H4' . 34100 1 107 . 1 . 1 10 10 A H5' H 1 4.13 0.02 . 2 . . . . A 10 A H5' . 34100 1 108 . 1 . 1 10 10 A H5'' H 1 3.92 0.02 . 2 . . . . A 10 A H5'' . 34100 1 109 . 1 . 1 10 10 A H8 H 1 8.00 0.02 . 1 . . . . A 10 A H8 . 34100 1 110 . 1 . 1 10 10 A H61 H 1 5.67 0.02 . 2 . . . . A 10 A H61 . 34100 1 111 . 1 . 1 10 10 A H62 H 1 5.67 0.02 . 2 . . . . A 10 A H62 . 34100 1 112 . 1 . 1 10 10 A C1' C 13 89.4 0.10 . 1 . . . . A 10 A C1' . 34100 1 113 . 1 . 1 10 10 A C2 C 13 154.6 0.10 . 1 . . . . A 10 A C2 . 34100 1 114 . 1 . 1 10 10 A C2' C 13 77.5 0.10 . 1 . . . . A 10 A C2' . 34100 1 115 . 1 . 1 10 10 A C3' C 13 78.7 0.10 . 1 . . . . A 10 A C3' . 34100 1 116 . 1 . 1 10 10 A C4' C 13 85.8 0.10 . 1 . . . . A 10 A C4' . 34100 1 117 . 1 . 1 10 10 A C5' C 13 67.5 0.10 . 1 . . . . A 10 A C5' . 34100 1 118 . 1 . 1 10 10 A C8 C 13 141.2 0.10 . 1 . . . . A 10 A C8 . 34100 1 119 . 1 . 1 11 11 U H1' H 1 5.96 0.02 . 1 . . . . A 11 U H1' . 34100 1 120 . 1 . 1 11 11 U H2' H 1 4.35 0.02 . 1 . . . . A 11 U H2' . 34100 1 121 . 1 . 1 11 11 U H3' H 1 4.68 0.02 . 1 . . . . A 11 U H3' . 34100 1 122 . 1 . 1 11 11 U H4' H 1 4.48 0.02 . 1 . . . . A 11 U H4' . 34100 1 123 . 1 . 1 11 11 U H5 H 1 5.82 0.02 . 1 . . . . A 11 U H5 . 34100 1 124 . 1 . 1 11 11 U H5' H 1 4.11 0.02 . 2 . . . . A 11 U H5' . 34100 1 125 . 1 . 1 11 11 U H5'' H 1 4.09 0.02 . 2 . . . . A 11 U H5'' . 34100 1 126 . 1 . 1 11 11 U H6 H 1 7.74 0.02 . 1 . . . . A 11 U H6 . 34100 1 127 . 1 . 1 11 11 U C5 C 13 105.9 0.10 . 1 . . . . A 11 U C5 . 34100 1 128 . 1 . 1 12 12 U H1' H 1 5.82 0.02 . 1 . . . . A 12 U H1' . 34100 1 129 . 1 . 1 12 12 U H2' H 1 4.55 0.02 . 1 . . . . A 12 U H2' . 34100 1 130 . 1 . 1 12 12 U H3' H 1 4.54 0.02 . 1 . . . . A 12 U H3' . 34100 1 131 . 1 . 1 12 12 U H4' H 1 4.50 0.02 . 1 . . . . A 12 U H4' . 34100 1 132 . 1 . 1 12 12 U H5 H 1 5.89 0.02 . 1 . . . . A 12 U H5 . 34100 1 133 . 1 . 1 12 12 U H5' H 1 4.23 0.02 . 2 . . . . A 12 U H5' . 34100 1 134 . 1 . 1 12 12 U H5'' H 1 4.20 0.02 . 2 . . . . A 12 U H5'' . 34100 1 135 . 1 . 1 12 12 U H6 H 1 7.84 0.02 . 1 . . . . A 12 U H6 . 34100 1 136 . 1 . 1 12 12 U C6 C 13 142.1 0.10 . 1 . . . . A 12 U C6 . 34100 1 137 . 1 . 1 13 13 A H1' H 1 5.88 0.02 . 1 . . . . A 13 A H1' . 34100 1 138 . 1 . 1 13 13 A H2 H 1 6.59 0.02 . 1 . . . . A 13 A H2 . 34100 1 139 . 1 . 1 13 13 A H2' H 1 4.59 0.02 . 1 . . . . A 13 A H2' . 34100 1 140 . 1 . 1 13 13 A H3' H 1 4.58 0.02 . 1 . . . . A 13 A H3' . 34100 1 141 . 1 . 1 13 13 A H4' H 1 4.54 0.02 . 1 . . . . A 13 A H4' . 34100 1 142 . 1 . 1 13 13 A H5' H 1 4.39 0.02 . 2 . . . . A 13 A H5' . 34100 1 143 . 1 . 1 13 13 A H5'' H 1 4.30 0.02 . 2 . . . . A 13 A H5'' . 34100 1 144 . 1 . 1 13 13 A H8 H 1 8.18 0.02 . 1 . . . . A 13 A H8 . 34100 1 145 . 1 . 1 13 13 A H61 H 1 7.11 0.02 . 2 . . . . A 13 A H61 . 34100 1 146 . 1 . 1 13 13 A H62 H 1 7.11 0.02 . 2 . . . . A 13 A H62 . 34100 1 147 . 1 . 1 13 13 A C1' C 13 92.5 0.10 . 1 . . . . A 13 A C1' . 34100 1 148 . 1 . 1 13 13 A C2 C 13 152.1 0.10 . 1 . . . . A 13 A C2 . 34100 1 149 . 1 . 1 13 13 A C2' C 13 74.2 0.10 . 1 . . . . A 13 A C2' . 34100 1 150 . 1 . 1 13 13 A C3' C 13 75.4 0.10 . 1 . . . . A 13 A C3' . 34100 1 151 . 1 . 1 13 13 A C4' C 13 83.0 0.10 . 1 . . . . A 13 A C4' . 34100 1 152 . 1 . 1 13 13 A C5' C 13 67.5 0.10 . 1 . . . . A 13 A C5' . 34100 1 153 . 1 . 1 13 13 A C8 C 13 140.8 0.10 . 1 . . . . A 13 A C8 . 34100 1 154 . 1 . 1 14 14 A H1' H 1 5.83 0.02 . 1 . . . . A 14 A H1' . 34100 1 155 . 1 . 1 14 14 A H2 H 1 7.32 0.02 . 1 . . . . A 14 A H2 . 34100 1 156 . 1 . 1 14 14 A H2' H 1 4.52 0.02 . 1 . . . . A 14 A H2' . 34100 1 157 . 1 . 1 14 14 A H3' H 1 4.57 0.02 . 1 . . . . A 14 A H3' . 34100 1 158 . 1 . 1 14 14 A H4' H 1 4.44 0.02 . 1 . . . . A 14 A H4' . 34100 1 159 . 1 . 1 14 14 A H5' H 1 4.50 0.02 . 2 . . . . A 14 A H5' . 34100 1 160 . 1 . 1 14 14 A H5'' H 1 4.13 0.02 . 2 . . . . A 14 A H5'' . 34100 1 161 . 1 . 1 14 14 A H8 H 1 7.73 0.02 . 1 . . . . A 14 A H8 . 34100 1 162 . 1 . 1 14 14 A H61 H 1 7.50 0.02 . 2 . . . . A 14 A H61 . 34100 1 163 . 1 . 1 14 14 A H62 H 1 6.16 0.02 . 2 . . . . A 14 A H62 . 34100 1 164 . 1 . 1 14 14 A C1' C 13 92.3 0.10 . 1 . . . . A 14 A C1' . 34100 1 165 . 1 . 1 14 14 A C2 C 13 153.1 0.10 . 1 . . . . A 14 A C2 . 34100 1 166 . 1 . 1 14 14 A C2' C 13 75.7 0.10 . 1 . . . . A 14 A C2' . 34100 1 167 . 1 . 1 14 14 A C3' C 13 72.8 0.10 . 1 . . . . A 14 A C3' . 34100 1 168 . 1 . 1 14 14 A C4' C 13 82.0 0.10 . 1 . . . . A 14 A C4' . 34100 1 169 . 1 . 1 14 14 A C5' C 13 65.4 0.10 . 1 . . . . A 14 A C5' . 34100 1 170 . 1 . 1 14 14 A C8 C 13 139.2 0.10 . 1 . . . . A 14 A C8 . 34100 1 171 . 1 . 1 15 15 G H1 H 1 12.51 0.02 . 1 . . . . A 15 G H1 . 34100 1 172 . 1 . 1 15 15 G H1' H 1 5.48 0.02 . 1 . . . . A 15 G H1' . 34100 1 173 . 1 . 1 15 15 G H2' H 1 4.40 0.02 . 1 . . . . A 15 G H2' . 34100 1 174 . 1 . 1 15 15 G H3' H 1 3.98 0.02 . 1 . . . . A 15 G H3' . 34100 1 175 . 1 . 1 15 15 G H8 H 1 6.95 0.02 . 1 . . . . A 15 G H8 . 34100 1 176 . 1 . 1 15 15 G H21 H 1 7.96 0.02 . 2 . . . . A 15 G H21 . 34100 1 177 . 1 . 1 15 15 G H22 H 1 5.77 0.02 . 2 . . . . A 15 G H22 . 34100 1 178 . 1 . 1 15 15 G C1' C 13 92.3 0.10 . 1 . . . . A 15 G C1' . 34100 1 179 . 1 . 1 15 15 G N1 N 15 147.1 0.10 . 1 . . . . A 15 G N1 . 34100 1 180 . 1 . 1 16 16 G H1 H 1 12.05 0.02 . 1 . . . . A 16 G H1 . 34100 1 181 . 1 . 1 16 16 G H1' H 1 5.62 0.02 . 1 . . . . A 16 G H1' . 34100 1 182 . 1 . 1 16 16 G H2' H 1 4.50 0.02 . 1 . . . . A 16 G H2' . 34100 1 183 . 1 . 1 16 16 G H3' H 1 4.43 0.02 . 1 . . . . A 16 G H3' . 34100 1 184 . 1 . 1 16 16 G H8 H 1 7.03 0.02 . 1 . . . . A 16 G H8 . 34100 1 185 . 1 . 1 16 16 G H21 H 1 7.70 0.02 . 2 . . . . A 16 G H21 . 34100 1 186 . 1 . 1 16 16 G H22 H 1 7.70 0.02 . 2 . . . . A 16 G H22 . 34100 1 187 . 1 . 1 16 16 G C1' C 13 92.8 0.10 . 1 . . . . A 16 G C1' . 34100 1 188 . 1 . 1 16 16 G N1 N 15 146.9 0.10 . 1 . . . . A 16 G N1 . 34100 1 189 . 1 . 1 17 17 A H1' H 1 5.89 0.02 . 1 . . . . A 17 A H1' . 34100 1 190 . 1 . 1 17 17 A H2 H 1 7.60 0.02 . 1 . . . . A 17 A H2 . 34100 1 191 . 1 . 1 17 17 A H2' H 1 4.56 0.02 . 1 . . . . A 17 A H2' . 34100 1 192 . 1 . 1 17 17 A H3' H 1 4.45 0.02 . 1 . . . . A 17 A H3' . 34100 1 193 . 1 . 1 17 17 A H4' H 1 4.40 0.02 . 1 . . . . A 17 A H4' . 34100 1 194 . 1 . 1 17 17 A H5' H 1 4.43 0.02 . 2 . . . . A 17 A H5' . 34100 1 195 . 1 . 1 17 17 A H5'' H 1 4.02 0.02 . 2 . . . . A 17 A H5'' . 34100 1 196 . 1 . 1 17 17 A H8 H 1 7.50 0.02 . 1 . . . . A 17 A H8 . 34100 1 197 . 1 . 1 17 17 A C1' C 13 92.9 0.10 . 1 . . . . A 17 A C1' . 34100 1 198 . 1 . 1 17 17 A C2 C 13 153.6 0.10 . 1 . . . . A 17 A C2 . 34100 1 199 . 1 . 1 17 17 A C2' C 13 75.8 0.10 . 1 . . . . A 17 A C2' . 34100 1 200 . 1 . 1 17 17 A C3' C 13 73.0 0.10 . 1 . . . . A 17 A C3' . 34100 1 201 . 1 . 1 17 17 A C4' C 13 82.1 0.10 . 1 . . . . A 17 A C4' . 34100 1 202 . 1 . 1 17 17 A C5' C 13 65.3 0.10 . 1 . . . . A 17 A C5' . 34100 1 203 . 1 . 1 17 17 A C8 C 13 139.0 0.10 . 1 . . . . A 17 A C8 . 34100 1 204 . 1 . 1 18 18 G H1' H 1 5.46 0.02 . 1 . . . . A 18 G H1' . 34100 1 205 . 1 . 1 18 18 G H2' H 1 4.31 0.02 . 1 . . . . A 18 G H2' . 34100 1 206 . 1 . 1 18 18 G H3' H 1 3.96 0.02 . 1 . . . . A 18 G H3' . 34100 1 207 . 1 . 1 18 18 G H8 H 1 7.17 0.02 . 1 . . . . A 18 G H8 . 34100 1 208 . 1 . 1 18 18 G C1' C 13 92.0 0.10 . 1 . . . . A 18 G C1' . 34100 1 209 . 1 . 1 18 18 G C8 C 13 136.9 0.10 . 1 . . . . A 18 G C8 . 34100 1 210 . 1 . 1 19 19 U H1' H 1 5.62 0.02 . 1 . . . . A 19 U H1' . 34100 1 211 . 1 . 1 19 19 U H2' H 1 3.98 0.02 . 1 . . . . A 19 U H2' . 34100 1 212 . 1 . 1 19 19 U H3' H 1 4.09 0.02 . 1 . . . . A 19 U H3' . 34100 1 213 . 1 . 1 19 19 U H4' H 1 4.06 0.02 . 1 . . . . A 19 U H4' . 34100 1 214 . 1 . 1 19 19 U H5 H 1 5.26 0.02 . 1 . . . . A 19 U H5 . 34100 1 215 . 1 . 1 19 19 U H5' H 1 4.21 0.02 . 2 . . . . A 19 U H5' . 34100 1 216 . 1 . 1 19 19 U H5'' H 1 4.21 0.02 . 2 . . . . A 19 U H5'' . 34100 1 217 . 1 . 1 19 19 U H6 H 1 7.52 0.02 . 1 . . . . A 19 U H6 . 34100 1 218 . 1 . 1 19 19 U C1' C 13 91.7 0.10 . 1 . . . . A 19 U C1' . 34100 1 219 . 1 . 1 19 19 U C4' C 13 84.8 0.10 . 1 . . . . A 19 U C4' . 34100 1 220 . 1 . 1 19 19 U C5 C 13 104.1 0.10 . 1 . . . . A 19 U C5 . 34100 1 221 . 1 . 1 19 19 U C6 C 13 142.5 0.10 . 1 . . . . A 19 U C6 . 34100 1 stop_ save_