data_50349 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50349 _Entry.Title ; Assignment of base 15N and 1H chemical shifts for <5_SL1> ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-23 _Entry.Accession_date 2020-06-23 _Entry.Last_release_date 2020-06-23 _Entry.Original_release_date 2020-06-23 _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 Harald Schwalbe . . . . 50349 2 Christian Richter . . . . 50349 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50349 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 245 50349 '15N chemical shifts' 106 50349 '1H chemical shifts' 258 50349 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 4 . . 2024-03-22 2020-06-23 update author 'update related entries' 50349 3 . . 2021-06-28 2020-06-23 update author 'update assignments, etc.' 50349 2 . . 2020-12-18 2020-06-23 update BMRB 'update entry citation' 50349 1 . . 2020-07-10 2020-06-23 original author 'original release' 50349 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34909 'Corresponding to PDB 9EOW' 50349 BMRB 50339 'chemical shifts of the 5_SL5B+C' 50349 BMRB 50340 'chemical shifts of the 5_SL5stem' 50349 BMRB 50341 'chemical shifts of the 3_s2m' 50349 BMRB 50342 'chemical shifts of the 3_SL1' 50349 BMRB 50343 'chemical shifts of the 2_SL3' 50349 BMRB 50344 'chemical shifts of the 5_SL2+3' 50349 BMRB 50346 'chemical shifts of the 5_SL5a' 50349 BMRB 50347 'chemical shifts of the 5_SL4' 50349 BMRB 50348 'chemical shifts of the PK (Pseudoknot)' 50349 BMRB 50350 'chemical shifts of the 3_SL3base' 50349 BMRB 50351 'chemical shifts of the 5_SL6' 50349 BMRB 50352 'chemical shifts of the 5_SL8' 50349 NCBI NC_045512.2 'Severe acute respiratory syndrome coronavirus 2 isolate Wuhan-Hu-1, complete genome.' 50349 PDB 9EOW 'BMRB Entry Tracking System' 50349 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50349 _Citation.ID 1 _Citation.Name 'citations 1' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33167030 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Secondary structure determination of conserved SARS-CoV-2 RNA elements by NMR spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 48 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 12415 _Citation.Page_last 12435 _Citation.Year 2020 _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 Anna Wacker . . . . 50349 1 2 Julia Weigand . E. . . 50349 1 3 Sabine Akabayov . R. . . 50349 1 4 Nadide Altincekic . . . . 50349 1 5 Jasleen 'Kaur Bains' . . . . 50349 1 6 Elnaz Banijamali . . . . 50349 1 7 Oliver Binas . . . . 50349 1 8 Jesus Castillo-Martinez . . . . 50349 1 9 Erhan Cetiner . . . . 50349 1 10 Betul Ceylan . . . . 50349 1 11 Liang-Yuan Chiu . . . . 50349 1 12 Jesse Davila-Calderon . . . . 50349 1 13 Vanessa 'De Jesus' . . . . 50349 1 14 Karthikeyan Dhamotharan . . . . 50349 1 15 Elke Duchardt-Ferner . . . . 50349 1 16 Jan Ferner . . . . 50349 1 17 Lucio Frydman . . . . 50349 1 18 Boris Furtig . . . . 50349 1 19 Jose Gallego . . . . 50349 1 20 'J. Tassilo' Grun . . . . 50349 1 21 Carolin Hacker . . . . 50349 1 22 Christina Haddad . . . . 50349 1 23 Martin Hahnke . . . . 50349 1 24 Martin Hengesbach . . . . 50349 1 25 Fabian Hiller . . . . 50349 1 26 Katharina Hohmann . F. . . 50349 1 27 Daniel Hymon . . . . 50349 1 28 Henry Jonker . . . . 50349 1 29 Heiko Keller . . . . 50349 1 30 Bozana Knezic . . . . 50349 1 31 Tom Landgraf . . . . 50349 1 32 Frank Lohr . . . . 50349 1 33 Luke Luo . . . . 50349 1 34 Klara Mertinkus . R. . . 50349 1 35 Christina Muhs . . . . 50349 1 36 Mihajlo Novakovic . . . . 50349 1 37 Andreas Oxenfarth . . . . 50349 1 38 Martina Palomino-Schatzlein . . . . 50349 1 39 Katja Petzold . . . . 50349 1 40 Stephen Peter . A. . . 50349 1 41 Dennis Pyper . J. . . 50349 1 42 Nusrat Qureshi . S. . . 50349 1 43 Magdalena Riad . . . . 50349 1 44 Christian Richter . . . . 50349 1 45 Krishna Saxena . . . . 50349 1 46 Tatjana Schamber . . . . 50349 1 47 Tali Scherf . . . . 50349 1 48 Judith Schlagnitweit . . . . 50349 1 49 Andreas Schlundt . . . . 50349 1 50 Robbin Schnieders . . . . 50349 1 51 Harald Schwalbe . . . . 50349 1 52 Alvaro Simba-Lahuasi . . . . 50349 1 53 Sridhar Sreeramulu . . . . 50349 1 54 Elke Stirnal . . . . 50349 1 55 Alexey Sudakov . . . . 50349 1 56 Jan-Niklas Tants . . . . 50349 1 57 Blanton Tolbert . S. . . 50349 1 58 Jenny Vogele . . . . 50349 1 59 Lena Weiss . . . . 50349 1 60 Julia Wirmer-Bartoschek . . . . 50349 1 61 Maria 'Wirtz Martin' . A. . . 50349 1 62 Jens Wohnert . . . . 50349 1 63 Heidi Zetzsche . . . . 50349 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50349 _Assembly.ID 1 _Assembly.Name 5_SL1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 5_SL1 1 $entity_1 . . yes native no no . . . 50349 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50349 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGGUUUAUACCUUCCCAGGU AACAAACCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 G . 50349 1 2 7 G . 50349 1 3 8 G . 50349 1 4 9 U . 50349 1 5 10 U . 50349 1 6 11 U . 50349 1 7 12 A . 50349 1 8 13 U . 50349 1 9 14 A . 50349 1 10 15 C . 50349 1 11 16 C . 50349 1 12 17 U . 50349 1 13 18 U . 50349 1 14 19 C . 50349 1 15 20 C . 50349 1 16 21 C . 50349 1 17 22 A . 50349 1 18 23 G . 50349 1 19 24 G . 50349 1 20 25 U . 50349 1 21 26 A . 50349 1 22 27 A . 50349 1 23 28 C . 50349 1 24 29 A . 50349 1 25 30 A . 50349 1 26 31 A . 50349 1 27 32 C . 50349 1 28 33 C . 50349 1 29 1 C . 50349 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 50349 1 . G 2 2 50349 1 . G 3 3 50349 1 . U 4 4 50349 1 . U 5 5 50349 1 . U 6 6 50349 1 . A 7 7 50349 1 . U 8 8 50349 1 . A 9 9 50349 1 . C 10 10 50349 1 . C 11 11 50349 1 . U 12 12 50349 1 . U 13 13 50349 1 . C 14 14 50349 1 . C 15 15 50349 1 . C 16 16 50349 1 . A 17 17 50349 1 . G 18 18 50349 1 . G 19 19 50349 1 . U 20 20 50349 1 . A 21 21 50349 1 . A 22 22 50349 1 . C 23 23 50349 1 . A 24 24 50349 1 . A 25 25 50349 1 . A 26 26 50349 1 . C 27 27 50349 1 . C 28 28 50349 1 . C 29 29 50349 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50349 _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 . 2697049 organism . 'Severe acute respiratory syndrome coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 50349 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50349 _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 . transcription 'in vitro' . . . . . . . . . . . . . . . 50349 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50349 _Sample.ID 1 _Sample.Name '5_SL1 13C 15N' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '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 '5_SL1 13C 15N' '[U-13C; U-15N]' . . 1 $entity_1 . . 150 . . uM . . . . 50349 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50349 1 3 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 50349 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50349 _Sample.ID 2 _Sample.Name '5_SL1 15N' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '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 '5_SL1 15N' [U-15N] . . 1 $entity_1 . . 150 . . uM . . . . 50349 2 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50349 2 3 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 50349 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50349 _Sample_condition_list.ID 1 _Sample_condition_list.Name '5_SL1 13C 15N 283K' _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' 75 . mM 50349 1 pH 6.2 . pH 50349 1 pressure 1 . atm 50349 1 temperature 283 . K 50349 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 50349 _Sample_condition_list.ID 2 _Sample_condition_list.Name '5_SL1 15N 298K' _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' 75 . mM 50349 2 pH 6.2 . pH 50349 2 pressure 1 . atm 50349 2 temperature 298 . K 50349 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 50349 _Sample_condition_list.ID 3 _Sample_condition_list.Name '5_SL1 15N 283K' _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' 75 . mM 50349 3 pH 6.2 . pH 50349 3 pressure 1 . atm 50349 3 temperature 283 . K 50349 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50349 _Software.ID 1 _Software.Type . _Software.Name LOGS _Software.Version 2.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50349 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50349 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.114 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50349 2 'peak picking' . 50349 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50349 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50349 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50349 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50349 4 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 50349 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker Avance III HD 800 MHz' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50349 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance III HD 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker Avance III HD 700 MHz' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50349 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker Avance I 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker Avance I 600 MHz' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50349 _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 1H-JR[15N] no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50349 1 2 NOESY[15N]-Imino no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50349 1 3 HSQC[15N]-Amino no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50349 1 4 HSQC[15N]-2J no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50349 1 5 TROSY[15N] no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50349 1 6 NOESY-JR[15N]-Amino no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50349 1 7 TOCSY no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50349 1 8 HSQC[13C]-Aromaten no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50349 1 9 1H-JR[15N] no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50349 1 10 NOESY[15N]-Imino no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50349 1 11 HSQC[15N]-Amino no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50349 1 12 HSQC[15N]-2J no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50349 1 13 TROSY[15N] no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50349 1 14 NOESY-JR[15N]-Amino no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50349 1 15 TOCSY no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50349 1 16 HSQC[13C]-Aromaten no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50349 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 50349 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift reference DSS' _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 0.00 na indirect 0.251449530 . . . . . 50349 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50349 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50349 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 50349 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shift list' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 1H-JR[15N] . . . 50349 1 2 NOESY[15N]-Imino . . . 50349 1 3 HSQC[15N]-Amino . . . 50349 1 4 HSQC[15N]-2J . . . 50349 1 5 TROSY[15N] . . . 50349 1 6 NOESY-JR[15N]-Amino . . . 50349 1 7 TOCSY . . . 50349 1 8 HSQC[13C]-Aromaten . . . 50349 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50349 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H1 H 1 12.800 0.004 . 1 . . . . . -1 G H1 . 50349 1 2 . 1 . 1 1 1 G H8 H 1 8.185 0.002 . 1 . . . . . -1 G H8 . 50349 1 3 . 1 . 1 1 1 G C2 C 13 156.616 0.000 . 1 . . . . . -1 G C2 . 50349 1 4 . 1 . 1 1 1 G C6 C 13 160.921 0.000 . 1 . . . . . -1 G C6 . 50349 1 5 . 1 . 1 1 1 G N1 N 15 147.298 0.000 . 1 . . . . . -1 G N1 . 50349 1 6 . 1 . 1 1 1 G N7 N 15 231.339 0.000 . 1 . . . . . -1 G N7 . 50349 1 7 . 1 . 1 1 1 G N9 N 15 169.232 0.000 . 1 . . . . . -1 G N9 . 50349 1 8 . 1 . 1 2 2 G H1 H 1 12.891 0.007 . 1 . . . . . 7 G H1 . 50349 1 9 . 1 . 1 2 2 G H8 H 1 7.563 0.000 . 1 . . . . . 7 G H8 . 50349 1 10 . 1 . 1 2 2 G C2 C 13 156.660 0.000 . 1 . . . . . 7 G C2 . 50349 1 11 . 1 . 1 2 2 G C6 C 13 160.681 0.000 . 1 . . . . . 7 G C6 . 50349 1 12 . 1 . 1 2 2 G N1 N 15 147.614 0.092 . 1 . . . . . 7 G N1 . 50349 1 13 . 1 . 1 2 2 G N2 N 15 74.259 0.000 . 1 . . . . . 7 G N2 . 50349 1 14 . 1 . 1 2 2 G N7 N 15 233.773 0.000 . 1 . . . . . 7 G N7 . 50349 1 15 . 1 . 1 2 2 G N9 N 15 169.928 0.000 . 1 . . . . . 7 G N9 . 50349 1 16 . 1 . 1 3 3 G H1 H 1 13.301 0.008 . 1 . . . . . 8 G H1 . 50349 1 17 . 1 . 1 3 3 G H8 H 1 7.216 0.001 . 1 . . . . . 8 G H8 . 50349 1 18 . 1 . 1 3 3 G C2 C 13 156.990 0.000 . 1 . . . . . 8 G C2 . 50349 1 19 . 1 . 1 3 3 G C6 C 13 160.795 0.000 . 1 . . . . . 8 G C6 . 50349 1 20 . 1 . 1 3 3 G N1 N 15 148.574 0.039 . 1 . . . . . 8 G N1 . 50349 1 21 . 1 . 1 3 3 G N2 N 15 74.761 0.000 . 1 . . . . . 8 G N2 . 50349 1 22 . 1 . 1 3 3 G N7 N 15 234.768 0.000 . 1 . . . . . 8 G N7 . 50349 1 23 . 1 . 1 3 3 G N9 N 15 169.207 0.000 . 1 . . . . . 8 G N9 . 50349 1 24 . 1 . 1 4 4 U H3 H 1 14.312 0.005 . 1 . . . . . 9 U H3 . 50349 1 25 . 1 . 1 4 4 U C2 C 13 154.116 0.000 . 1 . . . . . 9 U C2 . 50349 1 26 . 1 . 1 4 4 U C4 C 13 166.263 0.000 . 1 . . . . . 9 U C4 . 50349 1 27 . 1 . 1 4 4 U N1 N 15 146.056 0.000 . 1 . . . . . 9 U N1 . 50349 1 28 . 1 . 1 4 4 U N3 N 15 162.441 0.010 . 1 . . . . . 9 U N3 . 50349 1 29 . 1 . 1 5 5 U H3 H 1 13.806 0.008 . 1 . . . . . 10 U H3 . 50349 1 30 . 1 . 1 5 5 U C2 C 13 154.062 0.000 . 1 . . . . . 10 U C2 . 50349 1 31 . 1 . 1 5 5 U C4 C 13 166.268 0.000 . 1 . . . . . 10 U C4 . 50349 1 32 . 1 . 1 5 5 U N1 N 15 146.324 0.000 . 1 . . . . . 10 U N1 . 50349 1 33 . 1 . 1 5 5 U N3 N 15 162.617 0.029 . 1 . . . . . 10 U N3 . 50349 1 34 . 1 . 1 6 6 U H3 H 1 13.098 0.008 . 1 . . . . . 11 U H3 . 50349 1 35 . 1 . 1 6 6 U C2 C 13 153.854 0.000 . 1 . . . . . 11 U C2 . 50349 1 36 . 1 . 1 6 6 U C4 C 13 166.161 0.000 . 1 . . . . . 11 U C4 . 50349 1 37 . 1 . 1 6 6 U N3 N 15 161.801 0.015 . 1 . . . . . 11 U N3 . 50349 1 38 . 1 . 1 7 7 A H2 H 1 7.357 0.000 . 1 . . . . . 12 A H2 . 50349 1 39 . 1 . 1 7 7 A H8 H 1 8.180 0.000 . 1 . . . . . 12 A H8 . 50349 1 40 . 1 . 1 7 7 A N1 N 15 216.136 0.000 . 1 . . . . . 12 A N1 . 50349 1 41 . 1 . 1 7 7 A N7 N 15 233.283 0.000 . 1 . . . . . 12 A N7 . 50349 1 42 . 1 . 1 7 7 A N9 N 15 171.613 0.000 . 1 . . . . . 12 A N9 . 50349 1 43 . 1 . 1 9 9 A H2 H 1 7.178 0.001 . 1 . . . . . 14 A H2 . 50349 1 44 . 1 . 1 9 9 A H8 H 1 8.246 0.001 . 1 . . . . . 14 A H8 . 50349 1 45 . 1 . 1 9 9 A N1 N 15 222.381 0.346 . 1 . . . . . 14 A N1 . 50349 1 46 . 1 . 1 9 9 A N3 N 15 211.997 0.000 . 1 . . . . . 14 A N3 . 50349 1 47 . 1 . 1 9 9 A N6 N 15 84.061 0.013 . 1 . . . . . 14 A N6 . 50349 1 48 . 1 . 1 9 9 A N7 N 15 229.692 0.000 . 1 . . . . . 14 A N7 . 50349 1 49 . 1 . 1 9 9 A N9 N 15 171.221 0.000 . 1 . . . . . 14 A N9 . 50349 1 50 . 1 . 1 10 10 C H6 H 1 7.519 0.000 . 1 . . . . . 15 C H6 . 50349 1 51 . 1 . 1 10 10 C H41 H 1 8.405 0.000 . 2 . . . . . 15 C H41 . 50349 1 52 . 1 . 1 10 10 C H42 H 1 6.984 0.001 . 2 . . . . . 15 C H42 . 50349 1 53 . 1 . 1 10 10 C N3 N 15 197.231 0.000 . 1 . . . . . 15 C N3 . 50349 1 54 . 1 . 1 10 10 C N4 N 15 98.974 0.019 . 1 . . . . . 15 C N4 . 50349 1 55 . 1 . 1 11 11 C H6 H 1 7.639 0.000 . 1 . . . . . 16 C H6 . 50349 1 56 . 1 . 1 11 11 C H41 H 1 8.446 0.000 . 2 . . . . . 16 C H41 . 50349 1 57 . 1 . 1 11 11 C H42 H 1 6.911 0.001 . 2 . . . . . 16 C H42 . 50349 1 58 . 1 . 1 11 11 C N3 N 15 195.822 0.000 . 1 . . . . . 16 C N3 . 50349 1 59 . 1 . 1 11 11 C N4 N 15 98.378 0.005 . 1 . . . . . 16 C N4 . 50349 1 60 . 1 . 1 17 17 A H2 H 1 7.840 0.000 . 1 . . . . . 22 A H2 . 50349 1 61 . 1 . 1 17 17 A H8 H 1 8.294 0.001 . 1 . . . . . 22 A H8 . 50349 1 62 . 1 . 1 17 17 A N1 N 15 222.722 0.000 . 1 . . . . . 22 A N1 . 50349 1 63 . 1 . 1 17 17 A N3 N 15 214.501 0.000 . 1 . . . . . 22 A N3 . 50349 1 64 . 1 . 1 17 17 A N7 N 15 230.846 0.000 . 1 . . . . . 22 A N7 . 50349 1 65 . 1 . 1 17 17 A N9 N 15 170.700 0.000 . 1 . . . . . 22 A N9 . 50349 1 66 . 1 . 1 18 18 G H1 H 1 12.778 0.008 . 1 . . . . . 23 G H1 . 50349 1 67 . 1 . 1 18 18 G H8 H 1 7.224 0.000 . 1 . . . . . 23 G H8 . 50349 1 68 . 1 . 1 18 18 G C2 C 13 156.617 0.000 . 1 . . . . . 23 G C2 . 50349 1 69 . 1 . 1 18 18 G C6 C 13 160.828 0.000 . 1 . . . . . 23 G C6 . 50349 1 70 . 1 . 1 18 18 G N1 N 15 147.557 0.021 . 1 . . . . . 23 G N1 . 50349 1 71 . 1 . 1 18 18 G N2 N 15 74.861 0.000 . 1 . . . . . 23 G N2 . 50349 1 72 . 1 . 1 18 18 G N7 N 15 233.677 0.000 . 1 . . . . . 23 G N7 . 50349 1 73 . 1 . 1 19 19 G H1 H 1 13.225 0.011 . 1 . . . . . 24 G H1 . 50349 1 74 . 1 . 1 19 19 G H8 H 1 7.244 0.002 . 1 . . . . . 24 G H8 . 50349 1 75 . 1 . 1 19 19 G C2 C 13 156.979 0.000 . 1 . . . . . 24 G C2 . 50349 1 76 . 1 . 1 19 19 G C6 C 13 160.665 0.000 . 1 . . . . . 24 G C6 . 50349 1 77 . 1 . 1 19 19 G N1 N 15 148.313 0.015 . 1 . . . . . 24 G N1 . 50349 1 78 . 1 . 1 19 19 G N2 N 15 74.650 0.000 . 1 . . . . . 24 G N2 . 50349 1 79 . 1 . 1 19 19 G N7 N 15 234.359 0.000 . 1 . . . . . 24 G N7 . 50349 1 80 . 1 . 1 19 19 G N9 N 15 169.352 0.000 . 1 . . . . . 24 G N9 . 50349 1 81 . 1 . 1 20 20 U H3 H 1 13.461 0.006 . 1 . . . . . 25 U H3 . 50349 1 82 . 1 . 1 20 20 U C2 C 13 153.806 0.000 . 1 . . . . . 25 U C2 . 50349 1 83 . 1 . 1 20 20 U C4 C 13 166.342 0.000 . 1 . . . . . 25 U C4 . 50349 1 84 . 1 . 1 20 20 U N3 N 15 161.627 0.008 . 1 . . . . . 25 U N3 . 50349 1 85 . 1 . 1 21 21 A H2 H 1 6.878 0.000 . 1 . . . . . 26 A H2 . 50349 1 86 . 1 . 1 21 21 A H8 H 1 8.096 0.000 . 1 . . . . . 26 A H8 . 50349 1 87 . 1 . 1 21 21 A N1 N 15 223.186 0.000 . 1 . . . . . 26 A N1 . 50349 1 88 . 1 . 1 21 21 A N3 N 15 213.742 0.000 . 1 . . . . . 26 A N3 . 50349 1 89 . 1 . 1 21 21 A N7 N 15 231.882 0.000 . 1 . . . . . 26 A N7 . 50349 1 90 . 1 . 1 21 21 A N9 N 15 169.828 0.000 . 1 . . . . . 26 A N9 . 50349 1 91 . 1 . 1 22 22 A H2 H 1 7.709 0.000 . 1 . . . . . 27 A H2 . 50349 1 92 . 1 . 1 22 22 A H8 H 1 7.928 0.000 . 1 . . . . . 27 A H8 . 50349 1 93 . 1 . 1 22 22 A N1 N 15 225.633 0.000 . 1 . . . . . 27 A N1 . 50349 1 94 . 1 . 1 22 22 A N3 N 15 214.935 0.000 . 1 . . . . . 27 A N3 . 50349 1 95 . 1 . 1 22 22 A N7 N 15 231.272 0.000 . 1 . . . . . 27 A N7 . 50349 1 96 . 1 . 1 22 22 A N9 N 15 168.641 0.000 . 1 . . . . . 27 A N9 . 50349 1 97 . 1 . 1 24 24 A H2 H 1 6.639 0.000 . 1 . . . . . 29 A H2 . 50349 1 98 . 1 . 1 24 24 A H8 H 1 8.298 0.000 . 1 . . . . . 29 A H8 . 50349 1 99 . 1 . 1 24 24 A H61 H 1 7.496 0.000 . 2 . . . . . 29 A H61 . 50349 1 100 . 1 . 1 24 24 A H62 H 1 6.652 0.005 . 2 . . . . . 29 A H62 . 50349 1 101 . 1 . 1 24 24 A N1 N 15 220.739 0.401 . 1 . . . . . 29 A N1 . 50349 1 102 . 1 . 1 24 24 A N3 N 15 212.932 0.000 . 1 . . . . . 29 A N3 . 50349 1 103 . 1 . 1 24 24 A N6 N 15 82.162 0.071 . 1 . . . . . 29 A N6 . 50349 1 104 . 1 . 1 24 24 A N9 N 15 169.274 0.000 . 1 . . . . . 29 A N9 . 50349 1 105 . 1 . 1 25 25 A H2 H 1 7.111 0.001 . 1 . . . . . 30 A H2 . 50349 1 106 . 1 . 1 25 25 A H8 H 1 7.879 0.000 . 1 . . . . . 30 A H8 . 50349 1 107 . 1 . 1 25 25 A H61 H 1 7.938 0.007 . 2 . . . . . 30 A H61 . 50349 1 108 . 1 . 1 25 25 A H62 H 1 6.634 0.000 . 2 . . . . . 30 A H62 . 50349 1 109 . 1 . 1 25 25 A N1 N 15 220.296 0.345 . 1 . . . . . 30 A N1 . 50349 1 110 . 1 . 1 25 25 A N3 N 15 211.419 0.000 . 1 . . . . . 30 A N3 . 50349 1 111 . 1 . 1 25 25 A N6 N 15 84.015 0.014 . 1 . . . . . 30 A N6 . 50349 1 112 . 1 . 1 25 25 A N7 N 15 229.655 0.000 . 1 . . . . . 30 A N7 . 50349 1 113 . 1 . 1 25 25 A N9 N 15 170.300 0.000 . 1 . . . . . 30 A N9 . 50349 1 114 . 1 . 1 26 26 A H2 H 1 7.791 0.004 . 1 . . . . . 31 A H2 . 50349 1 115 . 1 . 1 26 26 A H8 H 1 7.879 0.000 . 1 . . . . . 31 A H8 . 50349 1 116 . 1 . 1 26 26 A H61 H 1 8.241 0.000 . 2 . . . . . 31 A H61 . 50349 1 117 . 1 . 1 26 26 A H62 H 1 6.675 0.000 . 2 . . . . . 31 A H62 . 50349 1 118 . 1 . 1 26 26 A N1 N 15 221.811 0.340 . 1 . . . . . 31 A N1 . 50349 1 119 . 1 . 1 26 26 A N3 N 15 211.122 0.000 . 1 . . . . . 31 A N3 . 50349 1 120 . 1 . 1 26 26 A N6 N 15 85.655 0.011 . 1 . . . . . 31 A N6 . 50349 1 121 . 1 . 1 26 26 A N7 N 15 229.878 0.000 . 1 . . . . . 31 A N7 . 50349 1 122 . 1 . 1 26 26 A N9 N 15 171.262 0.000 . 1 . . . . . 31 A N9 . 50349 1 123 . 1 . 1 27 27 C H41 H 1 8.451 0.002 . 2 . . . . . 32 C H41 . 50349 1 124 . 1 . 1 27 27 C H42 H 1 7.016 0.002 . 2 . . . . . 32 C H42 . 50349 1 125 . 1 . 1 27 27 C N3 N 15 197.176 0.000 . 1 . . . . . 32 C N3 . 50349 1 126 . 1 . 1 27 27 C N4 N 15 99.077 0.000 . 1 . . . . . 32 C N4 . 50349 1 127 . 1 . 1 28 28 C H6 H 1 7.771 0.000 . 1 . . . . . 33 C H6 . 50349 1 128 . 1 . 1 28 28 C H41 H 1 8.505 0.000 . 2 . . . . . 33 C H41 . 50349 1 129 . 1 . 1 28 28 C N3 N 15 196.724 0.000 . 1 . . . . . 33 C N3 . 50349 1 130 . 1 . 1 28 28 C N4 N 15 98.335 0.009 . 1 . . . . . 33 C N4 . 50349 1 131 . 1 . 1 29 29 C H42 H 1 7.140 0.000 . 2 . . . . . 1 C H42 . 50349 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50349 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Chemical shift list' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 9 1H-JR[15N] . . . 50349 2 10 NOESY[15N]-Imino . . . 50349 2 11 HSQC[15N]-Amino . . . 50349 2 12 HSQC[15N]-2J . . . 50349 2 13 TROSY[15N] . . . 50349 2 14 NOESY-JR[15N]-Amino . . . 50349 2 15 TOCSY . . . 50349 2 16 HSQC[13C]-Aromaten . . . 50349 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50349 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H1' H 1 5.891 0.016 . 1 . . . . . 6 G H1' . 50349 2 2 . 1 . 1 1 1 G H2' H 1 4.968 0.015 . 1 . . . . . 6 G H2' . 50349 2 3 . 1 . 1 1 1 G H3' H 1 4.748 0.001 . 1 . . . . . 6 G H3' . 50349 2 4 . 1 . 1 1 1 G H4' H 1 4.617 0.000 . 1 . . . . . 6 G H4' . 50349 2 5 . 1 . 1 1 1 G H5' H 1 4.505 0.001 . 2 . . . . . 6 G H5' . 50349 2 6 . 1 . 1 1 1 G H5'' H 1 4.331 0.002 . 2 . . . . . 6 G H5'' . 50349 2 7 . 1 . 1 1 1 G H8 H 1 8.190 0.006 . 1 . . . . . 6 G H8 . 50349 2 8 . 1 . 1 1 1 G C1' C 13 91.746 0.141 . 1 . . . . . 6 G C1' . 50349 2 9 . 1 . 1 1 1 G C2' C 13 75.026 0.034 . 1 . . . . . 6 G C2' . 50349 2 10 . 1 . 1 1 1 G C4 C 13 152.154 0.000 . 1 . . . . . 6 G C4 . 50349 2 11 . 1 . 1 1 1 G C5 C 13 118.422 0.000 . 1 . . . . . 6 G C5 . 50349 2 12 . 1 . 1 1 1 G C5' C 13 67.020 0.007 . 1 . . . . . 6 G C5' . 50349 2 13 . 1 . 1 1 1 G C6 C 13 161.746 0.000 . 1 . . . . . 6 G C6 . 50349 2 14 . 1 . 1 1 1 G C8 C 13 138.856 0.018 . 1 . . . . . 6 G C8 . 50349 2 15 . 1 . 1 1 1 G N9 N 15 168.863 0.000 . 1 . . . . . 6 G N9 . 50349 2 16 . 1 . 1 2 2 G H1' H 1 6.001 0.006 . 1 . . . . . 7 G H1' . 50349 2 17 . 1 . 1 2 2 G H2' H 1 4.795 0.007 . 1 . . . . . 7 G H2' . 50349 2 18 . 1 . 1 2 2 G H3' H 1 4.603 0.006 . 1 . . . . . 7 G H3' . 50349 2 19 . 1 . 1 2 2 G H5' H 1 4.560 0.000 . 2 . . . . . 7 G H5' . 50349 2 20 . 1 . 1 2 2 G H5'' H 1 4.295 0.000 . 2 . . . . . 7 G H5'' . 50349 2 21 . 1 . 1 2 2 G H8 H 1 7.589 0.006 . 1 . . . . . 7 G H8 . 50349 2 22 . 1 . 1 2 2 G C1' C 13 92.639 0.042 . 1 . . . . . 7 G C1' . 50349 2 23 . 1 . 1 2 2 G C2' C 13 75.439 0.051 . 1 . . . . . 7 G C2' . 50349 2 24 . 1 . 1 2 2 G C4 C 13 150.966 0.000 . 1 . . . . . 7 G C4 . 50349 2 25 . 1 . 1 2 2 G C5 C 13 118.675 0.000 . 1 . . . . . 7 G C5 . 50349 2 26 . 1 . 1 2 2 G C6 C 13 160.917 0.000 . 1 . . . . . 7 G C6 . 50349 2 27 . 1 . 1 2 2 G C8 C 13 136.586 0.022 . 1 . . . . . 7 G C8 . 50349 2 28 . 1 . 1 2 2 G N9 N 15 169.783 0.000 . 1 . . . . . 7 G N9 . 50349 2 29 . 1 . 1 3 3 G H1' H 1 5.845 0.005 . 1 . . . . . 8 G H1' . 50349 2 30 . 1 . 1 3 3 G H2' H 1 4.589 0.007 . 1 . . . . . 8 G H2' . 50349 2 31 . 1 . 1 3 3 G H3' H 1 4.468 0.004 . 1 . . . . . 8 G H3' . 50349 2 32 . 1 . 1 3 3 G H5'' H 1 4.129 0.000 . 2 . . . . . 8 G H5'' . 50349 2 33 . 1 . 1 3 3 G H8 H 1 7.235 0.004 . 1 . . . . . 8 G H8 . 50349 2 34 . 1 . 1 3 3 G C1' C 13 93.137 0.022 . 1 . . . . . 8 G C1' . 50349 2 35 . 1 . 1 3 3 G C2' C 13 75.174 0.000 . 1 . . . . . 8 G C2' . 50349 2 36 . 1 . 1 3 3 G C3' C 13 72.625 0.062 . 1 . . . . . 8 G C3' . 50349 2 37 . 1 . 1 3 3 G C4' C 13 81.937 0.000 . 1 . . . . . 8 G C4' . 50349 2 38 . 1 . 1 3 3 G C5' C 13 65.332 0.000 . 1 . . . . . 8 G C5' . 50349 2 39 . 1 . 1 3 3 G C8 C 13 135.982 0.014 . 1 . . . . . 8 G C8 . 50349 2 40 . 1 . 1 3 3 G N9 N 15 169.141 0.000 . 1 . . . . . 8 G N9 . 50349 2 41 . 1 . 1 4 4 U H1' H 1 5.636 0.003 . 1 . . . . . 9 U H1' . 50349 2 42 . 1 . 1 4 4 U H2' H 1 4.612 0.007 . 1 . . . . . 9 U H2' . 50349 2 43 . 1 . 1 4 4 U H3' H 1 4.509 0.000 . 1 . . . . . 9 U H3' . 50349 2 44 . 1 . 1 4 4 U H5 H 1 5.132 0.004 . 1 . . . . . 9 U H5 . 50349 2 45 . 1 . 1 4 4 U H5' H 1 4.611 0.000 . 2 . . . . . 9 U H5' . 50349 2 46 . 1 . 1 4 4 U H5'' H 1 4.133 0.003 . 2 . . . . . 9 U H5'' . 50349 2 47 . 1 . 1 4 4 U H6 H 1 7.769 0.007 . 1 . . . . . 9 U H6 . 50349 2 48 . 1 . 1 4 4 U C1' C 13 93.732 0.028 . 1 . . . . . 9 U C1' . 50349 2 49 . 1 . 1 4 4 U C2' C 13 75.087 0.000 . 1 . . . . . 9 U C2' . 50349 2 50 . 1 . 1 4 4 U C3' C 13 71.693 0.000 . 1 . . . . . 9 U C3' . 50349 2 51 . 1 . 1 4 4 U C4' C 13 81.975 0.000 . 1 . . . . . 9 U C4' . 50349 2 52 . 1 . 1 4 4 U C5 C 13 102.806 0.000 . 1 . . . . . 9 U C5 . 50349 2 53 . 1 . 1 4 4 U C5' C 13 64.347 0.030 . 1 . . . . . 9 U C5' . 50349 2 54 . 1 . 1 4 4 U C6 C 13 141.527 0.041 . 1 . . . . . 9 U C6 . 50349 2 55 . 1 . 1 4 4 U N1 N 15 146.355 0.000 . 1 . . . . . 9 U N1 . 50349 2 56 . 1 . 1 5 5 U H1' H 1 5.707 0.004 . 1 . . . . . 10 U H1' . 50349 2 57 . 1 . 1 5 5 U H2' H 1 4.509 0.005 . 1 . . . . . 10 U H2' . 50349 2 58 . 1 . 1 5 5 U H3' H 1 4.593 0.000 . 1 . . . . . 10 U H3' . 50349 2 59 . 1 . 1 5 5 U H4' H 1 4.619 0.000 . 1 . . . . . 10 U H4' . 50349 2 60 . 1 . 1 5 5 U H5 H 1 5.634 0.004 . 1 . . . . . 10 U H5 . 50349 2 61 . 1 . 1 5 5 U H5' H 1 4.582 0.000 . 2 . . . . . 10 U H5' . 50349 2 62 . 1 . 1 5 5 U H5'' H 1 4.178 0.002 . 2 . . . . . 10 U H5'' . 50349 2 63 . 1 . 1 5 5 U H6 H 1 7.981 0.006 . 1 . . . . . 10 U H6 . 50349 2 64 . 1 . 1 5 5 U C1' C 13 93.772 0.040 . 1 . . . . . 10 U C1' . 50349 2 65 . 1 . 1 5 5 U C2' C 13 75.357 0.034 . 1 . . . . . 10 U C2' . 50349 2 66 . 1 . 1 5 5 U C3' C 13 72.357 0.000 . 1 . . . . . 10 U C3' . 50349 2 67 . 1 . 1 5 5 U C4' C 13 82.020 0.000 . 1 . . . . . 10 U C4' . 50349 2 68 . 1 . 1 5 5 U C5 C 13 103.478 0.000 . 1 . . . . . 10 U C5 . 50349 2 69 . 1 . 1 5 5 U C5' C 13 64.980 0.022 . 1 . . . . . 10 U C5' . 50349 2 70 . 1 . 1 5 5 U C6 C 13 142.052 0.039 . 1 . . . . . 10 U C6 . 50349 2 71 . 1 . 1 5 5 U N1 N 15 146.480 0.000 . 1 . . . . . 10 U N1 . 50349 2 72 . 1 . 1 6 6 U H1' H 1 5.681 0.005 . 1 . . . . . 11 U H1' . 50349 2 73 . 1 . 1 6 6 U H2' H 1 4.453 0.006 . 1 . . . . . 11 U H2' . 50349 2 74 . 1 . 1 6 6 U H3' H 1 4.619 0.003 . 1 . . . . . 11 U H3' . 50349 2 75 . 1 . 1 6 6 U H4' H 1 4.514 0.002 . 1 . . . . . 11 U H4' . 50349 2 76 . 1 . 1 6 6 U H5 H 1 5.636 0.007 . 1 . . . . . 11 U H5 . 50349 2 77 . 1 . 1 6 6 U H5' H 1 4.575 0.000 . 2 . . . . . 11 U H5' . 50349 2 78 . 1 . 1 6 6 U H5'' H 1 4.189 0.003 . 2 . . . . . 11 U H5'' . 50349 2 79 . 1 . 1 6 6 U H6 H 1 7.905 0.004 . 1 . . . . . 11 U H6 . 50349 2 80 . 1 . 1 6 6 U C1' C 13 92.845 0.039 . 1 . . . . . 11 U C1' . 50349 2 81 . 1 . 1 6 6 U C2' C 13 75.501 0.026 . 1 . . . . . 11 U C2' . 50349 2 82 . 1 . 1 6 6 U C3' C 13 72.930 0.000 . 1 . . . . . 11 U C3' . 50349 2 83 . 1 . 1 6 6 U C4' C 13 82.464 0.025 . 1 . . . . . 11 U C4' . 50349 2 84 . 1 . 1 6 6 U C5 C 13 103.562 0.000 . 1 . . . . . 11 U C5 . 50349 2 85 . 1 . 1 6 6 U C5' C 13 65.228 0.006 . 1 . . . . . 11 U C5' . 50349 2 86 . 1 . 1 6 6 U C6 C 13 141.998 0.042 . 1 . . . . . 11 U C6 . 50349 2 87 . 1 . 1 6 6 U N1 N 15 145.856 0.000 . 1 . . . . . 11 U N1 . 50349 2 88 . 1 . 1 7 7 A H1' H 1 5.896 0.006 . 1 . . . . . 12 A H1' . 50349 2 89 . 1 . 1 7 7 A H2 H 1 7.353 0.010 . 1 . . . . . 12 A H2 . 50349 2 90 . 1 . 1 7 7 A H2' H 1 4.489 0.009 . 1 . . . . . 12 A H2' . 50349 2 91 . 1 . 1 7 7 A H3' H 1 4.607 0.010 . 1 . . . . . 12 A H3' . 50349 2 92 . 1 . 1 7 7 A H4' H 1 4.553 0.000 . 1 . . . . . 12 A H4' . 50349 2 93 . 1 . 1 7 7 A H5'' H 1 4.216 0.003 . 2 . . . . . 12 A H5'' . 50349 2 94 . 1 . 1 7 7 A H8 H 1 8.169 0.008 . 1 . . . . . 12 A H8 . 50349 2 95 . 1 . 1 7 7 A C1' C 13 91.632 0.099 . 1 . . . . . 12 A C1' . 50349 2 96 . 1 . 1 7 7 A C2 C 13 152.793 0.000 . 1 . . . . . 12 A C2 . 50349 2 97 . 1 . 1 7 7 A C2' C 13 75.998 0.013 . 1 . . . . . 12 A C2' . 50349 2 98 . 1 . 1 7 7 A C4 C 13 149.067 0.000 . 1 . . . . . 12 A C4 . 50349 2 99 . 1 . 1 7 7 A C4' C 13 83.320 0.034 . 1 . . . . . 12 A C4' . 50349 2 100 . 1 . 1 7 7 A C5 C 13 120.321 0.000 . 1 . . . . . 12 A C5 . 50349 2 101 . 1 . 1 7 7 A C5' C 13 66.084 0.000 . 1 . . . . . 12 A C5' . 50349 2 102 . 1 . 1 7 7 A C6 C 13 155.951 0.000 . 1 . . . . . 12 A C6 . 50349 2 103 . 1 . 1 7 7 A C8 C 13 140.469 0.022 . 1 . . . . . 12 A C8 . 50349 2 104 . 1 . 1 7 7 A N6 N 15 83.949 0.000 . 1 . . . . . 12 A N6 . 50349 2 105 . 1 . 1 7 7 A N9 N 15 170.510 0.000 . 1 . . . . . 12 A N9 . 50349 2 106 . 1 . 1 8 8 U H1' H 1 5.492 0.011 . 1 . . . . . 13 U H1' . 50349 2 107 . 1 . 1 8 8 U H2' H 1 4.456 0.008 . 1 . . . . . 13 U H2' . 50349 2 108 . 1 . 1 8 8 U H3' H 1 4.617 0.002 . 1 . . . . . 13 U H3' . 50349 2 109 . 1 . 1 8 8 U H4' H 1 4.489 0.000 . 1 . . . . . 13 U H4' . 50349 2 110 . 1 . 1 8 8 U H5 H 1 5.514 0.006 . 1 . . . . . 13 U H5 . 50349 2 111 . 1 . 1 8 8 U H5' H 1 4.446 0.004 . 2 . . . . . 13 U H5' . 50349 2 112 . 1 . 1 8 8 U H5'' H 1 4.184 0.001 . 2 . . . . . 13 U H5'' . 50349 2 113 . 1 . 1 8 8 U H6 H 1 7.664 0.005 . 1 . . . . . 13 U H6 . 50349 2 114 . 1 . 1 8 8 U C1' C 13 92.153 0.054 . 1 . . . . . 13 U C1' . 50349 2 115 . 1 . 1 8 8 U C2' C 13 74.913 0.072 . 1 . . . . . 13 U C2' . 50349 2 116 . 1 . 1 8 8 U C3' C 13 73.356 0.000 . 1 . . . . . 13 U C3' . 50349 2 117 . 1 . 1 8 8 U C4' C 13 82.868 0.012 . 1 . . . . . 13 U C4' . 50349 2 118 . 1 . 1 8 8 U C5 C 13 103.997 0.000 . 1 . . . . . 13 U C5 . 50349 2 119 . 1 . 1 8 8 U C5' C 13 65.472 0.019 . 1 . . . . . 13 U C5' . 50349 2 120 . 1 . 1 8 8 U C6 C 13 141.796 0.041 . 1 . . . . . 13 U C6 . 50349 2 121 . 1 . 1 8 8 U N1 N 15 145.093 0.000 . 1 . . . . . 13 U N1 . 50349 2 122 . 1 . 1 9 9 A H1' H 1 6.000 0.004 . 1 . . . . . 14 A H1' . 50349 2 123 . 1 . 1 9 9 A H2 H 1 7.240 0.010 . 1 . . . . . 14 A H2 . 50349 2 124 . 1 . 1 9 9 A H2' H 1 4.563 0.005 . 1 . . . . . 14 A H2' . 50349 2 125 . 1 . 1 9 9 A H3' H 1 4.684 0.004 . 1 . . . . . 14 A H3' . 50349 2 126 . 1 . 1 9 9 A H4' H 1 4.561 0.001 . 1 . . . . . 14 A H4' . 50349 2 127 . 1 . 1 9 9 A H5'' H 1 4.271 0.002 . 2 . . . . . 14 A H5'' . 50349 2 128 . 1 . 1 9 9 A H8 H 1 8.269 0.006 . 1 . . . . . 14 A H8 . 50349 2 129 . 1 . 1 9 9 A C1' C 13 92.575 0.079 . 1 . . . . . 14 A C1' . 50349 2 130 . 1 . 1 9 9 A C2 C 13 153.068 0.002 . 1 . . . . . 14 A C2 . 50349 2 131 . 1 . 1 9 9 A C2' C 13 75.303 0.036 . 1 . . . . . 14 A C2' . 50349 2 132 . 1 . 1 9 9 A C3' C 13 72.826 0.210 . 1 . . . . . 14 A C3' . 50349 2 133 . 1 . 1 9 9 A C4 C 13 148.724 0.003 . 1 . . . . . 14 A C4 . 50349 2 134 . 1 . 1 9 9 A C4' C 13 82.127 0.060 . 1 . . . . . 14 A C4' . 50349 2 135 . 1 . 1 9 9 A C5 C 13 120.515 0.023 . 1 . . . . . 14 A C5 . 50349 2 136 . 1 . 1 9 9 A C5' C 13 65.887 0.000 . 1 . . . . . 14 A C5' . 50349 2 137 . 1 . 1 9 9 A C6 C 13 157.598 0.081 . 1 . . . . . 14 A C6 . 50349 2 138 . 1 . 1 9 9 A C8 C 13 140.089 0.020 . 1 . . . . . 14 A C8 . 50349 2 139 . 1 . 1 9 9 A N6 N 15 83.446 0.000 . 1 . . . . . 14 A N6 . 50349 2 140 . 1 . 1 9 9 A N9 N 15 170.987 0.000 . 1 . . . . . 14 A N9 . 50349 2 141 . 1 . 1 10 10 C H1' H 1 5.398 0.008 . 1 . . . . . 15 C H1' . 50349 2 142 . 1 . 1 10 10 C H2' H 1 4.232 0.006 . 1 . . . . . 15 C H2' . 50349 2 143 . 1 . 1 10 10 C H3' H 1 4.376 0.001 . 1 . . . . . 15 C H3' . 50349 2 144 . 1 . 1 10 10 C H4' H 1 4.422 0.001 . 1 . . . . . 15 C H4' . 50349 2 145 . 1 . 1 10 10 C H5 H 1 5.230 0.007 . 1 . . . . . 15 C H5 . 50349 2 146 . 1 . 1 10 10 C H5' H 1 4.527 0.000 . 2 . . . . . 15 C H5' . 50349 2 147 . 1 . 1 10 10 C H5'' H 1 4.099 0.004 . 2 . . . . . 15 C H5'' . 50349 2 148 . 1 . 1 10 10 C H6 H 1 7.537 0.005 . 1 . . . . . 15 C H6 . 50349 2 149 . 1 . 1 10 10 C C1' C 13 93.537 0.055 . 1 . . . . . 15 C C1' . 50349 2 150 . 1 . 1 10 10 C C2' C 13 75.476 0.003 . 1 . . . . . 15 C C2' . 50349 2 151 . 1 . 1 10 10 C C3' C 13 71.894 0.000 . 1 . . . . . 15 C C3' . 50349 2 152 . 1 . 1 10 10 C C4 C 13 168.552 0.000 . 1 . . . . . 15 C C4 . 50349 2 153 . 1 . 1 10 10 C C4' C 13 81.633 0.059 . 1 . . . . . 15 C C4' . 50349 2 154 . 1 . 1 10 10 C C5 C 13 97.089 0.000 . 1 . . . . . 15 C C5 . 50349 2 155 . 1 . 1 10 10 C C5' C 13 64.665 0.021 . 1 . . . . . 15 C C5' . 50349 2 156 . 1 . 1 10 10 C C6 C 13 140.525 0.071 . 1 . . . . . 15 C C6 . 50349 2 157 . 1 . 1 10 10 C N1 N 15 151.036 0.000 . 1 . . . . . 15 C N1 . 50349 2 158 . 1 . 1 10 10 C N4 N 15 98.654 0.000 . 1 . . . . . 15 C N4 . 50349 2 159 . 1 . 1 11 11 C H1' H 1 5.533 0.004 . 1 . . . . . 16 C H1' . 50349 2 160 . 1 . 1 11 11 C H2' H 1 4.383 0.002 . 1 . . . . . 16 C H2' . 50349 2 161 . 1 . 1 11 11 C H3' H 1 4.431 0.000 . 1 . . . . . 16 C H3' . 50349 2 162 . 1 . 1 11 11 C H4' H 1 4.399 0.000 . 1 . . . . . 16 C H4' . 50349 2 163 . 1 . 1 11 11 C H5 H 1 5.425 0.005 . 1 . . . . . 16 C H5 . 50349 2 164 . 1 . 1 11 11 C H5' H 1 4.547 0.000 . 2 . . . . . 16 C H5' . 50349 2 165 . 1 . 1 11 11 C H5'' H 1 4.079 0.002 . 2 . . . . . 16 C H5'' . 50349 2 166 . 1 . 1 11 11 C H6 H 1 7.671 0.004 . 1 . . . . . 16 C H6 . 50349 2 167 . 1 . 1 11 11 C C1' C 13 94.068 0.065 . 1 . . . . . 16 C C1' . 50349 2 168 . 1 . 1 11 11 C C2' C 13 75.440 0.040 . 1 . . . . . 16 C C2' . 50349 2 169 . 1 . 1 11 11 C C3' C 13 71.666 0.000 . 1 . . . . . 16 C C3' . 50349 2 170 . 1 . 1 11 11 C C4 C 13 168.284 0.000 . 1 . . . . . 16 C C4 . 50349 2 171 . 1 . 1 11 11 C C4' C 13 81.820 0.063 . 1 . . . . . 16 C C4' . 50349 2 172 . 1 . 1 11 11 C C5 C 13 97.570 0.000 . 1 . . . . . 16 C C5 . 50349 2 173 . 1 . 1 11 11 C C5' C 13 64.414 0.018 . 1 . . . . . 16 C C5' . 50349 2 174 . 1 . 1 11 11 C C6 C 13 141.042 0.022 . 1 . . . . . 16 C C6 . 50349 2 175 . 1 . 1 11 11 C N1 N 15 151.175 0.000 . 1 . . . . . 16 C N1 . 50349 2 176 . 1 . 1 11 11 C N4 N 15 98.051 0.000 . 1 . . . . . 16 C N4 . 50349 2 177 . 1 . 1 12 12 U H1' H 1 5.780 0.008 . 1 . . . . . 17 U H1' . 50349 2 178 . 1 . 1 12 12 U H2' H 1 4.366 0.006 . 1 . . . . . 17 U H2' . 50349 2 179 . 1 . 1 12 12 U H4' H 1 4.449 0.004 . 1 . . . . . 17 U H4' . 50349 2 180 . 1 . 1 12 12 U H5 H 1 5.488 0.005 . 1 . . . . . 17 U H5 . 50349 2 181 . 1 . 1 12 12 U H5' H 1 4.492 0.000 . 2 . . . . . 17 U H5' . 50349 2 182 . 1 . 1 12 12 U H5'' H 1 4.114 0.003 . 2 . . . . . 17 U H5'' . 50349 2 183 . 1 . 1 12 12 U H6 H 1 7.731 0.004 . 1 . . . . . 17 U H6 . 50349 2 184 . 1 . 1 12 12 U C1' C 13 92.295 0.057 . 1 . . . . . 17 U C1' . 50349 2 185 . 1 . 1 12 12 U C2' C 13 75.780 0.000 . 1 . . . . . 17 U C2' . 50349 2 186 . 1 . 1 12 12 U C3' C 13 73.712 0.000 . 1 . . . . . 17 U C3' . 50349 2 187 . 1 . 1 12 12 U C4' C 13 82.903 0.019 . 1 . . . . . 17 U C4' . 50349 2 188 . 1 . 1 12 12 U C5 C 13 104.401 0.000 . 1 . . . . . 17 U C5 . 50349 2 189 . 1 . 1 12 12 U C5' C 13 65.126 0.020 . 1 . . . . . 17 U C5' . 50349 2 190 . 1 . 1 12 12 U C6 C 13 141.449 0.043 . 1 . . . . . 17 U C6 . 50349 2 191 . 1 . 1 12 12 U N1 N 15 145.629 0.000 . 1 . . . . . 17 U N1 . 50349 2 192 . 1 . 1 13 13 U H1' H 1 5.624 0.007 . 1 . . . . . 18 U H1' . 50349 2 193 . 1 . 1 13 13 U H2' H 1 4.271 0.007 . 1 . . . . . 18 U H2' . 50349 2 194 . 1 . 1 13 13 U H4' H 1 4.311 0.004 . 1 . . . . . 18 U H4' . 50349 2 195 . 1 . 1 13 13 U H5 H 1 5.800 0.009 . 1 . . . . . 18 U H5 . 50349 2 196 . 1 . 1 13 13 U H5' H 1 4.345 0.003 . 2 . . . . . 18 U H5' . 50349 2 197 . 1 . 1 13 13 U H5'' H 1 4.095 0.005 . 2 . . . . . 18 U H5'' . 50349 2 198 . 1 . 1 13 13 U H6 H 1 7.864 0.004 . 1 . . . . . 18 U H6 . 50349 2 199 . 1 . 1 13 13 U C1' C 13 92.646 0.064 . 1 . . . . . 18 U C1' . 50349 2 200 . 1 . 1 13 13 U C2' C 13 75.470 0.000 . 1 . . . . . 18 U C2' . 50349 2 201 . 1 . 1 13 13 U C3' C 13 74.088 0.000 . 1 . . . . . 18 U C3' . 50349 2 202 . 1 . 1 13 13 U C4' C 13 83.667 0.030 . 1 . . . . . 18 U C4' . 50349 2 203 . 1 . 1 13 13 U C5 C 13 104.688 0.071 . 1 . . . . . 18 U C5 . 50349 2 204 . 1 . 1 13 13 U C5' C 13 65.667 0.049 . 1 . . . . . 18 U C5' . 50349 2 205 . 1 . 1 13 13 U C6 C 13 142.572 0.039 . 1 . . . . . 18 U C6 . 50349 2 206 . 1 . 1 13 13 U N1 N 15 145.474 0.000 . 1 . . . . . 18 U N1 . 50349 2 207 . 1 . 1 14 14 C H1' H 1 5.704 0.007 . 1 . . . . . 19 C H1' . 50349 2 208 . 1 . 1 14 14 C H2' H 1 4.317 0.002 . 1 . . . . . 19 C H2' . 50349 2 209 . 1 . 1 14 14 C H3' H 1 4.366 0.002 . 1 . . . . . 19 C H3' . 50349 2 210 . 1 . 1 14 14 C H4' H 1 4.277 0.004 . 1 . . . . . 19 C H4' . 50349 2 211 . 1 . 1 14 14 C H5 H 1 5.862 0.013 . 1 . . . . . 19 C H5 . 50349 2 212 . 1 . 1 14 14 C H5' H 1 4.625 0.000 . 2 . . . . . 19 C H5' . 50349 2 213 . 1 . 1 14 14 C H5'' H 1 3.998 0.004 . 2 . . . . . 19 C H5'' . 50349 2 214 . 1 . 1 14 14 C H6 H 1 7.861 0.003 . 1 . . . . . 19 C H6 . 50349 2 215 . 1 . 1 14 14 C C1' C 13 92.229 0.027 . 1 . . . . . 19 C C1' . 50349 2 216 . 1 . 1 14 14 C C2' C 13 75.802 0.000 . 1 . . . . . 19 C C2' . 50349 2 217 . 1 . 1 14 14 C C4' C 13 83.641 0.016 . 1 . . . . . 19 C C4' . 50349 2 218 . 1 . 1 14 14 C C5 C 13 98.199 0.000 . 1 . . . . . 19 C C5 . 50349 2 219 . 1 . 1 14 14 C C5' C 13 65.504 0.453 . 1 . . . . . 19 C C5' . 50349 2 220 . 1 . 1 14 14 C C6 C 13 142.964 0.042 . 1 . . . . . 19 C C6 . 50349 2 221 . 1 . 1 14 14 C N1 N 15 151.722 0.000 . 1 . . . . . 19 C N1 . 50349 2 222 . 1 . 1 15 15 C H1' H 1 5.615 0.006 . 1 . . . . . 20 C H1' . 50349 2 223 . 1 . 1 15 15 C H2' H 1 4.350 0.049 . 1 . . . . . 20 C H2' . 50349 2 224 . 1 . 1 15 15 C H3' H 1 4.426 0.000 . 1 . . . . . 20 C H3' . 50349 2 225 . 1 . 1 15 15 C H4' H 1 4.238 0.002 . 1 . . . . . 20 C H4' . 50349 2 226 . 1 . 1 15 15 C H5 H 1 5.628 0.013 . 1 . . . . . 20 C H5 . 50349 2 227 . 1 . 1 15 15 C H5'' H 1 4.020 0.002 . 2 . . . . . 20 C H5'' . 50349 2 228 . 1 . 1 15 15 C H6 H 1 7.636 0.005 . 1 . . . . . 20 C H6 . 50349 2 229 . 1 . 1 15 15 C C1' C 13 92.302 0.090 . 1 . . . . . 20 C C1' . 50349 2 230 . 1 . 1 15 15 C C2' C 13 76.153 0.002 . 1 . . . . . 20 C C2' . 50349 2 231 . 1 . 1 15 15 C C3' C 13 74.469 0.000 . 1 . . . . . 20 C C3' . 50349 2 232 . 1 . 1 15 15 C C4' C 13 83.318 0.042 . 1 . . . . . 20 C C4' . 50349 2 233 . 1 . 1 15 15 C C5 C 13 98.185 0.000 . 1 . . . . . 20 C C5 . 50349 2 234 . 1 . 1 15 15 C C5' C 13 65.849 0.077 . 1 . . . . . 20 C C5' . 50349 2 235 . 1 . 1 15 15 C C6 C 13 141.875 0.059 . 1 . . . . . 20 C C6 . 50349 2 236 . 1 . 1 15 15 C N1 N 15 152.158 0.000 . 1 . . . . . 20 C N1 . 50349 2 237 . 1 . 1 16 16 C H1' H 1 5.770 0.010 . 1 . . . . . 21 C H1' . 50349 2 238 . 1 . 1 16 16 C H2' H 1 4.542 0.003 . 1 . . . . . 21 C H2' . 50349 2 239 . 1 . 1 16 16 C H3' H 1 4.450 0.004 . 1 . . . . . 21 C H3' . 50349 2 240 . 1 . 1 16 16 C H4' H 1 4.598 0.005 . 1 . . . . . 21 C H4' . 50349 2 241 . 1 . 1 16 16 C H5 H 1 5.681 0.015 . 1 . . . . . 21 C H5 . 50349 2 242 . 1 . 1 16 16 C H5' H 1 4.390 0.000 . 1 . . . . . 21 C H5' . 50349 2 243 . 1 . 1 16 16 C H5'' H 1 4.160 0.004 . 1 . . . . . 21 C H5'' . 50349 2 244 . 1 . 1 16 16 C H6 H 1 7.804 0.010 . 1 . . . . . 21 C H6 . 50349 2 245 . 1 . 1 16 16 C C1' C 13 92.171 0.301 . 1 . . . . . 21 C C1' . 50349 2 246 . 1 . 1 16 16 C C3' C 13 74.042 0.000 . 1 . . . . . 21 C C3' . 50349 2 247 . 1 . 1 16 16 C C4' C 13 83.003 0.089 . 1 . . . . . 21 C C4' . 50349 2 248 . 1 . 1 16 16 C C5 C 13 98.323 0.000 . 1 . . . . . 21 C C5 . 50349 2 249 . 1 . 1 16 16 C C5' C 13 66.189 0.049 . 1 . . . . . 21 C C5' . 50349 2 250 . 1 . 1 16 16 C C6 C 13 142.035 0.000 . 1 . . . . . 21 C C6 . 50349 2 251 . 1 . 1 17 17 A H1' H 1 5.864 0.030 . 1 . . . . . 22 A H1' . 50349 2 252 . 1 . 1 17 17 A H2 H 1 7.835 0.006 . 1 . . . . . 22 A H2 . 50349 2 253 . 1 . 1 17 17 A H2' H 1 4.837 0.088 . 1 . . . . . 22 A H2' . 50349 2 254 . 1 . 1 17 17 A H3' H 1 4.578 0.001 . 1 . . . . . 22 A H3' . 50349 2 255 . 1 . 1 17 17 A H4' H 1 4.583 0.000 . 1 . . . . . 22 A H4' . 50349 2 256 . 1 . 1 17 17 A H5' H 1 4.422 0.001 . 2 . . . . . 22 A H5' . 50349 2 257 . 1 . 1 17 17 A H5'' H 1 4.322 0.003 . 2 . . . . . 22 A H5'' . 50349 2 258 . 1 . 1 17 17 A H8 H 1 8.308 0.007 . 1 . . . . . 22 A H8 . 50349 2 259 . 1 . 1 17 17 A C1' C 13 92.260 0.099 . 1 . . . . . 22 A C1' . 50349 2 260 . 1 . 1 17 17 A C2 C 13 153.554 0.051 . 1 . . . . . 22 A C2 . 50349 2 261 . 1 . 1 17 17 A C2' C 13 75.465 0.122 . 1 . . . . . 22 A C2' . 50349 2 262 . 1 . 1 17 17 A C3' C 13 74.267 0.000 . 1 . . . . . 22 A C3' . 50349 2 263 . 1 . 1 17 17 A C4 C 13 148.879 0.000 . 1 . . . . . 22 A C4 . 50349 2 264 . 1 . 1 17 17 A C4' C 13 82.686 0.043 . 1 . . . . . 22 A C4' . 50349 2 265 . 1 . 1 17 17 A C5 C 13 121.104 0.065 . 1 . . . . . 22 A C5 . 50349 2 266 . 1 . 1 17 17 A C5' C 13 67.376 0.004 . 1 . . . . . 22 A C5' . 50349 2 267 . 1 . 1 17 17 A C6 C 13 157.354 0.083 . 1 . . . . . 22 A C6 . 50349 2 268 . 1 . 1 17 17 A C8 C 13 140.566 0.016 . 1 . . . . . 22 A C8 . 50349 2 269 . 1 . 1 17 17 A N6 N 15 80.805 0.000 . 1 . . . . . 22 A N6 . 50349 2 270 . 1 . 1 17 17 A N9 N 15 170.432 0.000 . 1 . . . . . 22 A N9 . 50349 2 271 . 1 . 1 18 18 G H1' H 1 5.657 0.011 . 1 . . . . . 23 G H1' . 50349 2 272 . 1 . 1 18 18 G H2' H 1 4.720 0.007 . 1 . . . . . 23 G H2' . 50349 2 273 . 1 . 1 18 18 G H3' H 1 4.432 0.000 . 1 . . . . . 23 G H3' . 50349 2 274 . 1 . 1 18 18 G H5' H 1 4.457 0.006 . 2 . . . . . 23 G H5' . 50349 2 275 . 1 . 1 18 18 G H5'' H 1 4.171 0.007 . 2 . . . . . 23 G H5'' . 50349 2 276 . 1 . 1 18 18 G H8 H 1 7.283 0.012 . 1 . . . . . 23 G H8 . 50349 2 277 . 1 . 1 18 18 G C1' C 13 92.626 0.031 . 1 . . . . . 23 G C1' . 50349 2 278 . 1 . 1 18 18 G C2' C 13 75.217 0.030 . 1 . . . . . 23 G C2' . 50349 2 279 . 1 . 1 18 18 G C3' C 13 73.051 0.000 . 1 . . . . . 23 G C3' . 50349 2 280 . 1 . 1 18 18 G C4 C 13 150.807 0.000 . 1 . . . . . 23 G C4 . 50349 2 281 . 1 . 1 18 18 G C4' C 13 81.974 0.000 . 1 . . . . . 23 G C4' . 50349 2 282 . 1 . 1 18 18 G C5 C 13 118.870 0.000 . 1 . . . . . 23 G C5 . 50349 2 283 . 1 . 1 18 18 G C5' C 13 66.514 0.017 . 1 . . . . . 23 G C5' . 50349 2 284 . 1 . 1 18 18 G C6 C 13 161.015 0.000 . 1 . . . . . 23 G C6 . 50349 2 285 . 1 . 1 18 18 G C8 C 13 136.154 0.018 . 1 . . . . . 23 G C8 . 50349 2 286 . 1 . 1 18 18 G N9 N 15 169.440 0.000 . 1 . . . . . 23 G N9 . 50349 2 287 . 1 . 1 19 19 G H1' H 1 5.844 0.005 . 1 . . . . . 24 G H1' . 50349 2 288 . 1 . 1 19 19 G H2' H 1 4.535 0.008 . 1 . . . . . 24 G H2' . 50349 2 289 . 1 . 1 19 19 G H3' H 1 4.492 0.002 . 1 . . . . . 24 G H3' . 50349 2 290 . 1 . 1 19 19 G H5'' H 1 4.114 0.000 . 2 . . . . . 24 G H5'' . 50349 2 291 . 1 . 1 19 19 G H8 H 1 7.253 0.003 . 1 . . . . . 24 G H8 . 50349 2 292 . 1 . 1 19 19 G C1' C 13 93.108 0.004 . 1 . . . . . 24 G C1' . 50349 2 293 . 1 . 1 19 19 G C4 C 13 151.385 0.000 . 1 . . . . . 24 G C4 . 50349 2 294 . 1 . 1 19 19 G C5 C 13 118.863 0.000 . 1 . . . . . 24 G C5 . 50349 2 295 . 1 . 1 19 19 G C6 C 13 161.079 0.000 . 1 . . . . . 24 G C6 . 50349 2 296 . 1 . 1 19 19 G C8 C 13 136.023 0.010 . 1 . . . . . 24 G C8 . 50349 2 297 . 1 . 1 20 20 U H1' H 1 5.592 0.005 . 1 . . . . . 25 U H1' . 50349 2 298 . 1 . 1 20 20 U H2' H 1 4.521 0.003 . 1 . . . . . 25 U H2' . 50349 2 299 . 1 . 1 20 20 U H3' H 1 4.578 0.005 . 1 . . . . . 25 U H3' . 50349 2 300 . 1 . 1 20 20 U H4' H 1 4.478 0.002 . 1 . . . . . 25 U H4' . 50349 2 301 . 1 . 1 20 20 U H5 H 1 5.152 0.005 . 1 . . . . . 25 U H5 . 50349 2 302 . 1 . 1 20 20 U H5' H 1 4.591 0.000 . 2 . . . . . 25 U H5' . 50349 2 303 . 1 . 1 20 20 U H5'' H 1 4.139 0.004 . 2 . . . . . 25 U H5'' . 50349 2 304 . 1 . 1 20 20 U H6 H 1 7.688 0.003 . 1 . . . . . 25 U H6 . 50349 2 305 . 1 . 1 20 20 U C1' C 13 93.297 0.028 . 1 . . . . . 25 U C1' . 50349 2 306 . 1 . 1 20 20 U C2' C 13 75.347 0.014 . 1 . . . . . 25 U C2' . 50349 2 307 . 1 . 1 20 20 U C3' C 13 72.101 0.000 . 1 . . . . . 25 U C3' . 50349 2 308 . 1 . 1 20 20 U C4' C 13 82.156 0.044 . 1 . . . . . 25 U C4' . 50349 2 309 . 1 . 1 20 20 U C5 C 13 102.738 0.000 . 1 . . . . . 25 U C5 . 50349 2 310 . 1 . 1 20 20 U C5' C 13 64.461 0.023 . 1 . . . . . 25 U C5' . 50349 2 311 . 1 . 1 20 20 U C6 C 13 141.066 0.042 . 1 . . . . . 25 U C6 . 50349 2 312 . 1 . 1 20 20 U N1 N 15 145.830 0.000 . 1 . . . . . 25 U N1 . 50349 2 313 . 1 . 1 21 21 A H1' H 1 5.953 0.007 . 1 . . . . . 26 A H1' . 50349 2 314 . 1 . 1 21 21 A H2 H 1 6.917 0.023 . 1 . . . . . 26 A H2 . 50349 2 315 . 1 . 1 21 21 A H2' H 1 4.480 0.012 . 1 . . . . . 26 A H2' . 50349 2 316 . 1 . 1 21 21 A H3' H 1 4.676 0.005 . 1 . . . . . 26 A H3' . 50349 2 317 . 1 . 1 21 21 A H5' H 1 4.492 0.000 . 2 . . . . . 26 A H5' . 50349 2 318 . 1 . 1 21 21 A H5'' H 1 4.207 0.006 . 2 . . . . . 26 A H5'' . 50349 2 319 . 1 . 1 21 21 A H8 H 1 8.090 0.011 . 1 . . . . . 26 A H8 . 50349 2 320 . 1 . 1 21 21 A C1' C 13 91.935 0.074 . 1 . . . . . 26 A C1' . 50349 2 321 . 1 . 1 21 21 A C2 C 13 153.007 0.006 . 1 . . . . . 26 A C2 . 50349 2 322 . 1 . 1 21 21 A C2' C 13 75.926 0.000 . 1 . . . . . 26 A C2' . 50349 2 323 . 1 . 1 21 21 A C3' C 13 73.788 0.000 . 1 . . . . . 26 A C3' . 50349 2 324 . 1 . 1 21 21 A C4 C 13 148.968 0.003 . 1 . . . . . 26 A C4 . 50349 2 325 . 1 . 1 21 21 A C4' C 13 83.049 0.050 . 1 . . . . . 26 A C4' . 50349 2 326 . 1 . 1 21 21 A C5 C 13 120.307 0.026 . 1 . . . . . 26 A C5 . 50349 2 327 . 1 . 1 21 21 A C5' C 13 66.037 0.020 . 1 . . . . . 26 A C5' . 50349 2 328 . 1 . 1 21 21 A C6 C 13 157.057 0.093 . 1 . . . . . 26 A C6 . 50349 2 329 . 1 . 1 21 21 A C8 C 13 139.914 0.016 . 1 . . . . . 26 A C8 . 50349 2 330 . 1 . 1 21 21 A N6 N 15 81.621 0.000 . 1 . . . . . 26 A N6 . 50349 2 331 . 1 . 1 21 21 A N9 N 15 169.664 0.000 . 1 . . . . . 26 A N9 . 50349 2 332 . 1 . 1 22 22 A H1' H 1 5.660 0.013 . 1 . . . . . 27 A H1' . 50349 2 333 . 1 . 1 22 22 A H2 H 1 7.715 0.017 . 1 . . . . . 27 A H2 . 50349 2 334 . 1 . 1 22 22 A H2' H 1 4.493 0.013 . 1 . . . . . 27 A H2' . 50349 2 335 . 1 . 1 22 22 A H3' H 1 4.615 0.001 . 1 . . . . . 27 A H3' . 50349 2 336 . 1 . 1 22 22 A H4' H 1 4.462 0.001 . 1 . . . . . 27 A H4' . 50349 2 337 . 1 . 1 22 22 A H5' H 1 4.394 0.005 . 2 . . . . . 27 A H5' . 50349 2 338 . 1 . 1 22 22 A H5'' H 1 4.172 0.009 . 2 . . . . . 27 A H5'' . 50349 2 339 . 1 . 1 22 22 A H8 H 1 7.928 0.017 . 1 . . . . . 27 A H8 . 50349 2 340 . 1 . 1 22 22 A C1' C 13 90.690 0.043 . 1 . . . . . 27 A C1' . 50349 2 341 . 1 . 1 22 22 A C2 C 13 154.461 0.009 . 1 . . . . . 27 A C2 . 50349 2 342 . 1 . 1 22 22 A C2' C 13 75.643 0.000 . 1 . . . . . 27 A C2' . 50349 2 343 . 1 . 1 22 22 A C3' C 13 74.919 0.000 . 1 . . . . . 27 A C3' . 50349 2 344 . 1 . 1 22 22 A C4 C 13 149.302 0.007 . 1 . . . . . 27 A C4 . 50349 2 345 . 1 . 1 22 22 A C4' C 13 83.818 0.038 . 1 . . . . . 27 A C4' . 50349 2 346 . 1 . 1 22 22 A C5 C 13 120.173 0.053 . 1 . . . . . 27 A C5 . 50349 2 347 . 1 . 1 22 22 A C5' C 13 66.370 0.090 . 1 . . . . . 27 A C5' . 50349 2 348 . 1 . 1 22 22 A C6 C 13 156.807 0.095 . 1 . . . . . 27 A C6 . 50349 2 349 . 1 . 1 22 22 A C8 C 13 140.116 0.015 . 1 . . . . . 27 A C8 . 50349 2 350 . 1 . 1 22 22 A N6 N 15 80.238 0.000 . 1 . . . . . 27 A N6 . 50349 2 351 . 1 . 1 22 22 A N9 N 15 168.367 0.000 . 1 . . . . . 27 A N9 . 50349 2 352 . 1 . 1 23 23 C H1' H 1 5.733 0.003 . 1 . . . . . 28 C H1' . 50349 2 353 . 1 . 1 23 23 C H2' H 1 4.325 0.016 . 1 . . . . . 28 C H2' . 50349 2 354 . 1 . 1 23 23 C H3' H 1 4.590 0.001 . 1 . . . . . 28 C H3' . 50349 2 355 . 1 . 1 23 23 C H4' H 1 4.494 0.001 . 1 . . . . . 28 C H4' . 50349 2 356 . 1 . 1 23 23 C H5 H 1 5.602 0.009 . 1 . . . . . 28 C H5 . 50349 2 357 . 1 . 1 23 23 C H5'' H 1 4.186 0.001 . 2 . . . . . 28 C H5'' . 50349 2 358 . 1 . 1 23 23 C H6 H 1 7.640 0.004 . 1 . . . . . 28 C H6 . 50349 2 359 . 1 . 1 23 23 C C1' C 13 92.006 0.025 . 1 . . . . . 28 C C1' . 50349 2 360 . 1 . 1 23 23 C C2' C 13 75.740 0.058 . 1 . . . . . 28 C C2' . 50349 2 361 . 1 . 1 23 23 C C3' C 13 74.832 0.000 . 1 . . . . . 28 C C3' . 50349 2 362 . 1 . 1 23 23 C C4' C 13 83.563 0.068 . 1 . . . . . 28 C C4' . 50349 2 363 . 1 . 1 23 23 C C5 C 13 98.282 0.000 . 1 . . . . . 28 C C5 . 50349 2 364 . 1 . 1 23 23 C C5' C 13 65.860 0.128 . 1 . . . . . 28 C C5' . 50349 2 365 . 1 . 1 23 23 C C6 C 13 142.114 0.042 . 1 . . . . . 28 C C6 . 50349 2 366 . 1 . 1 23 23 C N1 N 15 150.717 0.000 . 1 . . . . . 28 C N1 . 50349 2 367 . 1 . 1 24 24 A H1' H 1 5.903 0.005 . 1 . . . . . 29 A H1' . 50349 2 368 . 1 . 1 24 24 A H2 H 1 6.738 0.007 . 1 . . . . . 29 A H2 . 50349 2 369 . 1 . 1 24 24 A H2' H 1 4.778 0.008 . 1 . . . . . 29 A H2' . 50349 2 370 . 1 . 1 24 24 A H3' H 1 4.739 0.004 . 1 . . . . . 29 A H3' . 50349 2 371 . 1 . 1 24 24 A H4' H 1 4.454 0.001 . 1 . . . . . 29 A H4' . 50349 2 372 . 1 . 1 24 24 A H5' H 1 4.454 0.000 . 2 . . . . . 29 A H5' . 50349 2 373 . 1 . 1 24 24 A H5'' H 1 4.259 0.003 . 2 . . . . . 29 A H5'' . 50349 2 374 . 1 . 1 24 24 A H8 H 1 8.298 0.011 . 1 . . . . . 29 A H8 . 50349 2 375 . 1 . 1 24 24 A C1' C 13 91.612 0.038 . 1 . . . . . 29 A C1' . 50349 2 376 . 1 . 1 24 24 A C2 C 13 151.922 0.012 . 1 . . . . . 29 A C2 . 50349 2 377 . 1 . 1 24 24 A C2' C 13 75.026 0.554 . 1 . . . . . 29 A C2' . 50349 2 378 . 1 . 1 24 24 A C3' C 13 74.310 0.000 . 1 . . . . . 29 A C3' . 50349 2 379 . 1 . 1 24 24 A C4 C 13 148.764 0.000 . 1 . . . . . 29 A C4 . 50349 2 380 . 1 . 1 24 24 A C4' C 13 82.771 0.011 . 1 . . . . . 29 A C4' . 50349 2 381 . 1 . 1 24 24 A C5 C 13 120.635 0.012 . 1 . . . . . 29 A C5 . 50349 2 382 . 1 . 1 24 24 A C5' C 13 66.736 0.083 . 1 . . . . . 29 A C5' . 50349 2 383 . 1 . 1 24 24 A C6 C 13 157.092 0.065 . 1 . . . . . 29 A C6 . 50349 2 384 . 1 . 1 24 24 A C8 C 13 141.024 0.136 . 1 . . . . . 29 A C8 . 50349 2 385 . 1 . 1 24 24 A N6 N 15 81.700 0.000 . 1 . . . . . 29 A N6 . 50349 2 386 . 1 . 1 24 24 A N9 N 15 169.340 0.000 . 1 . . . . . 29 A N9 . 50349 2 387 . 1 . 1 25 25 A H1' H 1 5.877 0.006 . 1 . . . . . 30 A H1' . 50349 2 388 . 1 . 1 25 25 A H2 H 1 7.162 0.010 . 1 . . . . . 30 A H2 . 50349 2 389 . 1 . 1 25 25 A H2' H 1 4.551 0.013 . 1 . . . . . 30 A H2' . 50349 2 390 . 1 . 1 25 25 A H3' H 1 4.685 0.001 . 1 . . . . . 30 A H3' . 50349 2 391 . 1 . 1 25 25 A H4' H 1 4.592 0.006 . 1 . . . . . 30 A H4' . 50349 2 392 . 1 . 1 25 25 A H8 H 1 7.870 0.009 . 1 . . . . . 30 A H8 . 50349 2 393 . 1 . 1 25 25 A C1' C 13 92.489 0.041 . 1 . . . . . 30 A C1' . 50349 2 394 . 1 . 1 25 25 A C2 C 13 152.597 0.002 . 1 . . . . . 30 A C2 . 50349 2 395 . 1 . 1 25 25 A C2' C 13 75.435 0.056 . 1 . . . . . 30 A C2' . 50349 2 396 . 1 . 1 25 25 A C3' C 13 73.089 0.000 . 1 . . . . . 30 A C3' . 50349 2 397 . 1 . 1 25 25 A C4 C 13 148.118 0.119 . 1 . . . . . 30 A C4 . 50349 2 398 . 1 . 1 25 25 A C4' C 13 82.169 0.065 . 1 . . . . . 30 A C4' . 50349 2 399 . 1 . 1 25 25 A C5 C 13 120.332 0.105 . 1 . . . . . 30 A C5 . 50349 2 400 . 1 . 1 25 25 A C5' C 13 65.911 0.000 . 1 . . . . . 30 A C5' . 50349 2 401 . 1 . 1 25 25 A C6 C 13 157.275 0.116 . 1 . . . . . 30 A C6 . 50349 2 402 . 1 . 1 25 25 A C8 C 13 139.094 0.268 . 1 . . . . . 30 A C8 . 50349 2 403 . 1 . 1 25 25 A N6 N 15 83.396 0.000 . 1 . . . . . 30 A N6 . 50349 2 404 . 1 . 1 25 25 A N9 N 15 170.170 0.000 . 1 . . . . . 30 A N9 . 50349 2 405 . 1 . 1 26 26 A H1' H 1 5.966 0.005 . 1 . . . . . 31 A H1' . 50349 2 406 . 1 . 1 26 26 A H2 H 1 7.833 0.011 . 1 . . . . . 31 A H2 . 50349 2 407 . 1 . 1 26 26 A H2' H 1 4.497 0.004 . 1 . . . . . 31 A H2' . 50349 2 408 . 1 . 1 26 26 A H3' H 1 4.644 0.006 . 1 . . . . . 31 A H3' . 50349 2 409 . 1 . 1 26 26 A H4' H 1 4.534 0.005 . 1 . . . . . 31 A H4' . 50349 2 410 . 1 . 1 26 26 A H5' H 1 4.626 0.000 . 2 . . . . . 31 A H5' . 50349 2 411 . 1 . 1 26 26 A H5'' H 1 4.184 0.000 . 2 . . . . . 31 A H5'' . 50349 2 412 . 1 . 1 26 26 A H8 H 1 7.870 0.008 . 1 . . . . . 31 A H8 . 50349 2 413 . 1 . 1 26 26 A C1' C 13 92.355 0.068 . 1 . . . . . 31 A C1' . 50349 2 414 . 1 . 1 26 26 A C2 C 13 153.841 0.072 . 1 . . . . . 31 A C2 . 50349 2 415 . 1 . 1 26 26 A C2' C 13 75.495 0.020 . 1 . . . . . 31 A C2' . 50349 2 416 . 1 . 1 26 26 A C3' C 13 72.357 0.221 . 1 . . . . . 31 A C3' . 50349 2 417 . 1 . 1 26 26 A C4 C 13 148.127 0.120 . 1 . . . . . 31 A C4 . 50349 2 418 . 1 . 1 26 26 A C4' C 13 81.700 0.065 . 1 . . . . . 31 A C4' . 50349 2 419 . 1 . 1 26 26 A C5 C 13 120.312 0.142 . 1 . . . . . 31 A C5 . 50349 2 420 . 1 . 1 26 26 A C5' C 13 64.831 0.026 . 1 . . . . . 31 A C5' . 50349 2 421 . 1 . 1 26 26 A C6 C 13 157.424 0.221 . 1 . . . . . 31 A C6 . 50349 2 422 . 1 . 1 26 26 A C8 C 13 139.355 0.286 . 1 . . . . . 31 A C8 . 50349 2 423 . 1 . 1 26 26 A N6 N 15 84.973 0.000 . 1 . . . . . 31 A N6 . 50349 2 424 . 1 . 1 26 26 A N9 N 15 171.020 0.000 . 1 . . . . . 31 A N9 . 50349 2 425 . 1 . 1 27 27 C H1' H 1 5.422 0.005 . 1 . . . . . 32 C H1' . 50349 2 426 . 1 . 1 27 27 C H2' H 1 4.258 0.003 . 1 . . . . . 32 C H2' . 50349 2 427 . 1 . 1 27 27 C H3' H 1 4.382 0.002 . 1 . . . . . 32 C H3' . 50349 2 428 . 1 . 1 27 27 C H4' H 1 4.432 0.002 . 1 . . . . . 32 C H4' . 50349 2 429 . 1 . 1 27 27 C H5 H 1 5.217 0.006 . 1 . . . . . 32 C H5 . 50349 2 430 . 1 . 1 27 27 C H5' H 1 4.531 0.000 . 2 . . . . . 32 C H5' . 50349 2 431 . 1 . 1 27 27 C H5'' H 1 4.080 0.004 . 2 . . . . . 32 C H5'' . 50349 2 432 . 1 . 1 27 27 C H6 H 1 7.519 0.004 . 1 . . . . . 32 C H6 . 50349 2 433 . 1 . 1 27 27 C C1' C 13 93.552 0.043 . 1 . . . . . 32 C C1' . 50349 2 434 . 1 . 1 27 27 C C2' C 13 75.472 0.026 . 1 . . . . . 32 C C2' . 50349 2 435 . 1 . 1 27 27 C C3' C 13 72.018 0.102 . 1 . . . . . 32 C C3' . 50349 2 436 . 1 . 1 27 27 C C4 C 13 168.539 0.000 . 1 . . . . . 32 C C4 . 50349 2 437 . 1 . 1 27 27 C C4' C 13 81.618 0.055 . 1 . . . . . 32 C C4' . 50349 2 438 . 1 . 1 27 27 C C5 C 13 97.089 0.000 . 1 . . . . . 32 C C5 . 50349 2 439 . 1 . 1 27 27 C C5' C 13 64.557 0.006 . 1 . . . . . 32 C C5' . 50349 2 440 . 1 . 1 27 27 C C6 C 13 140.392 0.016 . 1 . . . . . 32 C C6 . 50349 2 441 . 1 . 1 27 27 C N1 N 15 150.930 0.000 . 1 . . . . . 32 C N1 . 50349 2 442 . 1 . 1 27 27 C N4 N 15 98.502 0.000 . 1 . . . . . 32 C N4 . 50349 2 443 . 1 . 1 28 28 C H1' H 1 5.565 0.003 . 1 . . . . . 33 C H1' . 50349 2 444 . 1 . 1 28 28 C H2' H 1 4.256 0.003 . 1 . . . . . 33 C H2' . 50349 2 445 . 1 . 1 28 28 C H3' H 1 4.508 0.002 . 1 . . . . . 33 C H3' . 50349 2 446 . 1 . 1 28 28 C H4' H 1 4.401 0.000 . 1 . . . . . 33 C H4' . 50349 2 447 . 1 . 1 28 28 C H5 H 1 5.477 0.004 . 1 . . . . . 33 C H5 . 50349 2 448 . 1 . 1 28 28 C H5' H 1 4.587 0.000 . 2 . . . . . 33 C H5' . 50349 2 449 . 1 . 1 28 28 C H5'' H 1 4.072 0.003 . 2 . . . . . 33 C H5'' . 50349 2 450 . 1 . 1 28 28 C H6 H 1 7.786 0.003 . 1 . . . . . 33 C H6 . 50349 2 451 . 1 . 1 28 28 C C1' C 13 94.467 0.028 . 1 . . . . . 33 C C1' . 50349 2 452 . 1 . 1 28 28 C C2' C 13 75.525 0.006 . 1 . . . . . 33 C C2' . 50349 2 453 . 1 . 1 28 28 C C3' C 13 72.153 0.000 . 1 . . . . . 33 C C3' . 50349 2 454 . 1 . 1 28 28 C C4 C 13 168.284 0.000 . 1 . . . . . 33 C C4 . 50349 2 455 . 1 . 1 28 28 C C4' C 13 81.931 0.054 . 1 . . . . . 33 C C4' . 50349 2 456 . 1 . 1 28 28 C C5 C 13 97.486 0.000 . 1 . . . . . 33 C C5 . 50349 2 457 . 1 . 1 28 28 C C5' C 13 64.301 0.024 . 1 . . . . . 33 C C5' . 50349 2 458 . 1 . 1 28 28 C C6 C 13 141.315 0.041 . 1 . . . . . 33 C C6 . 50349 2 459 . 1 . 1 28 28 C N1 N 15 151.287 0.000 . 1 . . . . . 33 C N1 . 50349 2 460 . 1 . 1 28 28 C N4 N 15 97.906 0.000 . 1 . . . . . 33 C N4 . 50349 2 461 . 1 . 1 29 29 C H1' H 1 6.159 0.005 . 1 . . . . . 34 C H1' . 50349 2 462 . 1 . 1 29 29 C H2' H 1 4.683 0.004 . 1 . . . . . 34 C H2' . 50349 2 463 . 1 . 1 29 29 C H3' H 1 5.003 0.002 . 1 . . . . . 34 C H3' . 50349 2 464 . 1 . 1 29 29 C H4' H 1 4.473 0.003 . 1 . . . . . 34 C H4' . 50349 2 465 . 1 . 1 29 29 C H5 H 1 5.560 0.005 . 1 . . . . . 34 C H5 . 50349 2 466 . 1 . 1 29 29 C H5' H 1 4.266 0.010 . 2 . . . . . 34 C H5' . 50349 2 467 . 1 . 1 29 29 C H5'' H 1 4.148 0.006 . 2 . . . . . 34 C H5'' . 50349 2 468 . 1 . 1 29 29 C H6 H 1 7.544 0.004 . 1 . . . . . 34 C H6 . 50349 2 469 . 1 . 1 29 29 C C1' C 13 91.796 0.110 . 1 . . . . . 34 C C1' . 50349 2 470 . 1 . 1 29 29 C C2' C 13 84.982 0.046 . 1 . . . . . 34 C C2' . 50349 2 471 . 1 . 1 29 29 C C3' C 13 77.692 0.121 . 1 . . . . . 34 C C3' . 50349 2 472 . 1 . 1 29 29 C C4 C 13 167.567 0.000 . 1 . . . . . 34 C C4 . 50349 2 473 . 1 . 1 29 29 C C4' C 13 85.373 0.064 . 1 . . . . . 34 C C4' . 50349 2 474 . 1 . 1 29 29 C C5 C 13 98.832 0.000 . 1 . . . . . 34 C C5 . 50349 2 475 . 1 . 1 29 29 C C5' C 13 65.555 0.013 . 1 . . . . . 34 C C5' . 50349 2 476 . 1 . 1 29 29 C C6 C 13 141.560 0.043 . 1 . . . . . 34 C C6 . 50349 2 477 . 1 . 1 29 29 C N1 N 15 150.067 0.000 . 1 . . . . . 34 C N1 . 50349 2 478 . 1 . 1 29 29 C N4 N 15 98.640 0.000 . 1 . . . . . 34 C N4 . 50349 2 stop_ save_