data_50347 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50347 _Entry.Title ; Assignment of anomeric protons and base 1H, 13C and 15N chemical shifts for 5_SL4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-23 _Entry.Accession_date 2020-06-23 _Entry.Last_release_date 2020-06-30 _Entry.Original_release_date 2020-06-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 . . . . 50347 2 Christian Richter . . . . 50347 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50347 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 74 50347 '15N chemical shifts' 105 50347 '1H chemical shifts' 172 50347 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-07-10 . original BMRB . 50347 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50339 'chemical shifts of the 5_SL5B+C' 50347 BMRB 50340 'chemical shifts of the 5_SL5stem' 50347 BMRB 50341 'chemical shifts of the 3_s2m' 50347 BMRB 50342 'chemical shifts of the 3_SL1' 50347 BMRB 50343 'chemical shifts of the 2_SL3' 50347 BMRB 50344 'chemical shifts of the 5_SL2+3' 50347 BMRB 50346 'chemical shifts of the 5_SL5a' 50347 BMRB 50348 'chemical shifts of the PK (Pseudoknot)' 50347 BMRB 50349 'chemical shifts of the 5_SL1' 50347 BMRB 50350 'chemical shifts of the 3_SL3base' 50347 BMRB 50351 'chemical shifts of the 5_SL6' 50347 BMRB 50352 'chemical shifts of the 5_SL8' 50347 NCBI NC_045512.2 'Severe acute respiratory syndrome coronavirus 2 isolate Wuhan-Hu-1, complete genome.' 50347 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50347 _Citation.ID 1 _Citation.Name 'citations 1' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Secondary structure determination of conserved SARS-CoV-2 RNA elements by NMR spectroscopy and DMS footprinting analysis ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Anna Wacker . . . . 50347 1 2 Julia Weigand . E. . . 50347 1 3 Sabine Akabayov . R. . . 50347 1 4 Nadide Altincekic . . . . 50347 1 5 Jasleen 'Kaur Bains' . . . . 50347 1 6 Elnaz Banijamali . . . . 50347 1 7 Oliver Binas . . . . 50347 1 8 Jesus Castillo-Martinez . . . . 50347 1 9 Erhan Cetiner . . . . 50347 1 10 Betul Ceylan . . . . 50347 1 11 Liang-Yuan Chiu . . . . 50347 1 12 Jesse Davila-Calderon . . . . 50347 1 13 Vanessa 'De Jesus' . . . . 50347 1 14 Karthikeyan Dhamotharan . . . . 50347 1 15 Elke Duchardt-Ferner . . . . 50347 1 16 Jan Ferner . . . . 50347 1 17 Lucio Frydman . . . . 50347 1 18 Boris Furtig . . . . 50347 1 19 Jose Gallego . . . . 50347 1 20 'J. Tassilo' Grun . . . . 50347 1 21 Carolin Hacker . . . . 50347 1 22 Christina Haddad . . . . 50347 1 23 Martin Hahnke . . . . 50347 1 24 Martin Hengesbach . . . . 50347 1 25 Fabian Hiller . . . . 50347 1 26 Katharina Hohmann . F. . . 50347 1 27 Daniel Hymon . . . . 50347 1 28 Henry Jonker . . . . 50347 1 29 Heiko Keller . . . . 50347 1 30 Bozana Knezic . . . . 50347 1 31 Tom Landgraf . . . . 50347 1 32 Frank Lohr . . . . 50347 1 33 Luke Luo . . . . 50347 1 34 Klara Mertinkus . R. . . 50347 1 35 Christina Muhs . . . . 50347 1 36 Mihajlo Novakovic . . . . 50347 1 37 Andreas Oxenfarth . . . . 50347 1 38 Martina Palomino-Schatzlein . . . . 50347 1 39 Katja Petzold . . . . 50347 1 40 Stephen Peter . A. . . 50347 1 41 Dennis Pyper . J. . . 50347 1 42 Nusrat Qureshi . S. . . 50347 1 43 Magdalena Riad . . . . 50347 1 44 Christian Richter . . . . 50347 1 45 Krishna Saxena . . . . 50347 1 46 Tatjana Schamber . . . . 50347 1 47 Tali Scherf . . . . 50347 1 48 Judith Schlagnitweit . . . . 50347 1 49 Andreas Schlundt . . . . 50347 1 50 Robbin Schnieders . . . . 50347 1 51 Harald Schwalbe . . . . 50347 1 52 Alvaro Simba-Lahuasi . . . . 50347 1 53 Sridhar Sreeramulu . . . . 50347 1 54 Elke Stirnal . . . . 50347 1 55 Alexey Sudakov . . . . 50347 1 56 Jan-Niklas Tants . . . . 50347 1 57 Blanton Tolbert . S. . . 50347 1 58 Jenny Vogele . . . . 50347 1 59 Lena Weiss . . . . 50347 1 60 Julia Wirmer-Bartoschek . . . . 50347 1 61 Maria 'Wirtz Martin' . A. . . 50347 1 62 Jens Wohnert . . . . 50347 1 63 Heidi Zetzsche . . . . 50347 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50347 _Assembly.ID 1 _Assembly.Name 5_SL4 _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_SL4 1 $entity_1 . . yes native no no . . . 50347 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50347 _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 ; GGGUGUGGCUGUCACUCGGC UGCAUGCUUAGUGCACUCAC GCCC ; _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 44 _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 -2 G . 50347 1 2 -1 G . 50347 1 3 86 G . 50347 1 4 87 U . 50347 1 5 88 G . 50347 1 6 89 U . 50347 1 7 90 G . 50347 1 8 91 G . 50347 1 9 92 C . 50347 1 10 93 U . 50347 1 11 94 G . 50347 1 12 95 U . 50347 1 13 96 C . 50347 1 14 97 A . 50347 1 15 98 C . 50347 1 16 99 U . 50347 1 17 100 C . 50347 1 18 101 G . 50347 1 19 102 G . 50347 1 20 103 C . 50347 1 21 104 U . 50347 1 22 105 G . 50347 1 23 106 C . 50347 1 24 107 A . 50347 1 25 108 U . 50347 1 26 109 G . 50347 1 27 110 C . 50347 1 28 111 U . 50347 1 29 112 U . 50347 1 30 113 A . 50347 1 31 114 G . 50347 1 32 115 U . 50347 1 33 116 G . 50347 1 34 117 C . 50347 1 35 118 A . 50347 1 36 119 C . 50347 1 37 120 U . 50347 1 38 121 C . 50347 1 39 122 A . 50347 1 40 123 C . 50347 1 41 124 G . 50347 1 42 125 C . 50347 1 43 1 C . 50347 1 44 2 C . 50347 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 50347 1 . G 2 2 50347 1 . G 3 3 50347 1 . U 4 4 50347 1 . G 5 5 50347 1 . U 6 6 50347 1 . G 7 7 50347 1 . G 8 8 50347 1 . C 9 9 50347 1 . U 10 10 50347 1 . G 11 11 50347 1 . U 12 12 50347 1 . C 13 13 50347 1 . A 14 14 50347 1 . C 15 15 50347 1 . U 16 16 50347 1 . C 17 17 50347 1 . G 18 18 50347 1 . G 19 19 50347 1 . C 20 20 50347 1 . U 21 21 50347 1 . G 22 22 50347 1 . C 23 23 50347 1 . A 24 24 50347 1 . U 25 25 50347 1 . G 26 26 50347 1 . C 27 27 50347 1 . U 28 28 50347 1 . U 29 29 50347 1 . A 30 30 50347 1 . G 31 31 50347 1 . U 32 32 50347 1 . G 33 33 50347 1 . C 34 34 50347 1 . A 35 35 50347 1 . C 36 36 50347 1 . U 37 37 50347 1 . C 38 38 50347 1 . A 39 39 50347 1 . C 40 40 50347 1 . G 41 41 50347 1 . C 42 42 50347 1 . C 43 43 50347 1 . C 44 44 50347 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 50347 _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 . . . . . . . . . . . . 50347 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 50347 _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 . 'reverse transcriptase' . . . . . . . . . . . . . . . . 50347 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50347 _Sample.ID 1 _Sample.Name 5_SL4_low _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_SL4 [U-15N] . . 1 $entity_1 . . 150 . . uM . . . . 50347 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50347 _Sample.ID 2 _Sample.Name 5_SL4 _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_SL4 [U-15N] . . 1 $entity_1 . . 550 . . uM . . . . 50347 2 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50347 2 3 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 50347 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 50347 _Sample_condition_list.ID 1 _Sample_condition_list.Name '5_SL4_low 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' 0 . mM 50347 1 pH 7 . pH 50347 1 pressure 1 . atm 50347 1 temperature 283 . K 50347 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 50347 _Sample_condition_list.ID 2 _Sample_condition_list.Name '5_SL4 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 50347 2 pH 6.2 . pH 50347 2 pressure 1 . atm 50347 2 temperature 283 . K 50347 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50347 _Software.ID 1 _Software.Type . _Software.Name LOGS _Software.Version 2.2 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50347 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50347 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50347 2 . 'peak picking' 50347 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50347 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50347 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50347 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker Avance III HD 600 MHz' _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 50347 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance III 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker Avance III 800 MHz' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50347 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 HSQC[15N]-2J no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50347 1 2 NOESY[15N]-Imino no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50347 1 3 HNN-COSY[15N] no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50347 1 4 HSQC[15N] no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50347 1 5 HSQC[15N]-Amino no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50347 1 6 NOESY[15N]-Imino no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50347 1 7 NOESY[15N]CPMG no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50347 1 8 NOESY no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50347 1 9 TOCSY no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50347 1 10 sfHMQC[13C] no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50347 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 50347 _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 . . . . . 50347 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50347 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50347 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 50347 _Assigned_chem_shift_list.ID 1 _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 1 HSQC[15N]-2J . . . 50347 1 2 NOESY[15N]-Imino . . . 50347 1 3 HNN-COSY[15N] . . . 50347 1 4 HSQC[15N] . . . 50347 1 5 HSQC[15N]-Amino . . . 50347 1 6 NOESY[15N]-Imino . . . 50347 1 7 NOESY[15N]CPMG . . . 50347 1 8 NOESY . . . 50347 1 9 TOCSY . . . 50347 1 10 sfHMQC[13C] . . . 50347 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 . . 50347 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 12.916 0.02 . 1 . . . . . -2 G H1 . 50347 1 2 . 1 . 1 1 1 G H8 H 1 7.554 0.02 . 1 . . . . . -2 G H8 . 50347 1 3 . 1 . 1 1 1 G C8 C 13 137.979 0.3 . 1 . . . . . -2 G C8 . 50347 1 4 . 1 . 1 1 1 G N1 N 15 147.702 0.3 . 1 . . . . . -2 G N1 . 50347 1 5 . 1 . 1 1 1 G N3 N 15 161.635 0.3 . 1 . . . . . -2 G N3 . 50347 1 6 . 1 . 1 1 1 G N7 N 15 233.706 0.3 . 1 . . . . . -2 G N7 . 50347 1 7 . 1 . 1 1 1 G N9 N 15 169.592 0.3 . 1 . . . . . -2 G N9 . 50347 1 8 . 1 . 1 2 2 G H1 H 1 12.821 0.02 . 1 . . . . . -1 G H1 . 50347 1 9 . 1 . 1 2 2 G H8 H 1 8.152 0.02 . 1 . . . . . -1 G H8 . 50347 1 10 . 1 . 1 2 2 G C8 C 13 140.35 0.3 . 1 . . . . . -1 G C8 . 50347 1 11 . 1 . 1 2 2 G N1 N 15 147.259 0.3 . 1 . . . . . -1 G N1 . 50347 1 12 . 1 . 1 2 2 G N3 N 15 162.093 0.3 . 1 . . . . . -1 G N3 . 50347 1 13 . 1 . 1 2 2 G N7 N 15 231.533 0.3 . 1 . . . . . -1 G N7 . 50347 1 14 . 1 . 1 2 2 G N9 N 15 168.777 0.3 . 1 . . . . . -1 G N9 . 50347 1 15 . 1 . 1 3 3 G H1 H 1 13.429 0.02 . 1 . . . . . 86 G H1 . 50347 1 16 . 1 . 1 3 3 G H8 H 1 7.18 0.02 . 1 . . . . . 86 G H8 . 50347 1 17 . 1 . 1 3 3 G H21 H 1 6.166 0.02 . 1 . . . . . 86 G H21 . 50347 1 18 . 1 . 1 3 3 G H22 H 1 8.611 0.02 . 1 . . . . . 86 G H22 . 50347 1 19 . 1 . 1 3 3 G C8 C 13 137.08 0.3 . 1 . . . . . 86 G C8 . 50347 1 20 . 1 . 1 3 3 G N1 N 15 148.687 0.3 . 1 . . . . . 86 G N1 . 50347 1 21 . 1 . 1 3 3 G N2 N 15 75.376 0.3 . 1 . . . . . 86 G N2 . 50347 1 22 . 1 . 1 3 3 G N3 N 15 162.523 0.3 . 1 . . . . . 86 G N3 . 50347 1 23 . 1 . 1 3 3 G N7 N 15 235.383 0.3 . 1 . . . . . 86 G N7 . 50347 1 24 . 1 . 1 3 3 G N9 N 15 169.722 0.3 . 1 . . . . . 86 G N9 . 50347 1 25 . 1 . 1 4 4 U H1' H 1 5.55 0.02 . 1 . . . . . 87 U H1' . 50347 1 26 . 1 . 1 4 4 U H3 H 1 11.807 0.02 . 1 . . . . . 87 U H3 . 50347 1 27 . 1 . 1 4 4 U H5 H 1 5.411 0.02 . 1 . . . . . 87 U H5 . 50347 1 28 . 1 . 1 4 4 U H6 H 1 7.637 0.02 . 1 . . . . . 87 U H6 . 50347 1 29 . 1 . 1 4 4 U C5 C 13 103.261 0.3 . 1 . . . . . 87 U C5 . 50347 1 30 . 1 . 1 4 4 U C6 C 13 141.745 0.3 . 1 . . . . . 87 U C6 . 50347 1 31 . 1 . 1 4 4 U N1 N 15 145.051 0.3 . 1 . . . . . 87 U N1 . 50347 1 32 . 1 . 1 4 4 U N3 N 15 159.043 0.3 . 1 . . . . . 87 U N3 . 50347 1 33 . 1 . 1 5 5 G H1 H 1 12.871 0.02 . 1 . . . . . 88 G H1 . 50347 1 34 . 1 . 1 5 5 G H8 H 1 7.875 0.02 . 1 . . . . . 88 G H8 . 50347 1 35 . 1 . 1 5 5 G H21 H 1 5.988 0.02 . 1 . . . . . 88 G H21 . 50347 1 36 . 1 . 1 5 5 G H22 H 1 8.096 0.02 . 1 . . . . . 88 G H22 . 50347 1 37 . 1 . 1 5 5 G C8 C 13 138.674 0.3 . 1 . . . . . 88 G C8 . 50347 1 38 . 1 . 1 5 5 G N1 N 15 147.722 0.3 . 1 . . . . . 88 G N1 . 50347 1 39 . 1 . 1 5 5 G N2 N 15 74.609 0.3 . 1 . . . . . 88 G N2 . 50347 1 40 . 1 . 1 5 5 G N3 N 15 162.952 0.3 . 1 . . . . . 88 G N3 . 50347 1 41 . 1 . 1 5 5 G N7 N 15 234.904 0.3 . 1 . . . . . 88 G N7 . 50347 1 42 . 1 . 1 5 5 G N9 N 15 169.292 0.3 . 1 . . . . . 88 G N9 . 50347 1 43 . 1 . 1 6 6 U H1' H 1 5.511 0.02 . 1 . . . . . 89 U H1' . 50347 1 44 . 1 . 1 6 6 U H3 H 1 13.584 0.02 . 1 . . . . . 89 U H3 . 50347 1 45 . 1 . 1 6 6 U H5 H 1 5.109 0.02 . 1 . . . . . 89 U H5 . 50347 1 46 . 1 . 1 6 6 U H6 H 1 7.764 0.02 . 1 . . . . . 89 U H6 . 50347 1 47 . 1 . 1 6 6 U C5 C 13 103.028 0.3 . 1 . . . . . 89 U C5 . 50347 1 48 . 1 . 1 6 6 U C6 C 13 142.646 0.3 . 1 . . . . . 89 U C6 . 50347 1 49 . 1 . 1 6 6 U N1 N 15 145.664 0.3 . 1 . . . . . 89 U N1 . 50347 1 50 . 1 . 1 6 6 U N3 N 15 161.827 0.3 . 1 . . . . . 89 U N3 . 50347 1 51 . 1 . 1 7 7 G H1 H 1 12.059 0.02 . 1 . . . . . 90 G H1 . 50347 1 52 . 1 . 1 7 7 G H8 H 1 7.704 0.02 . 1 . . . . . 90 G H8 . 50347 1 53 . 1 . 1 7 7 G H21 H 1 5.774 0.02 . 1 . . . . . 90 G H21 . 50347 1 54 . 1 . 1 7 7 G H22 H 1 7.624 0.02 . 1 . . . . . 90 G H22 . 50347 1 55 . 1 . 1 7 7 G C8 C 13 137.474 0.3 . 1 . . . . . 90 G C8 . 50347 1 56 . 1 . 1 7 7 G N1 N 15 146.967 0.3 . 1 . . . . . 90 G N1 . 50347 1 57 . 1 . 1 7 7 G N2 N 15 74.046 0.3 . 1 . . . . . 90 G N2 . 50347 1 58 . 1 . 1 7 7 G N3 N 15 161.417 0.3 . 1 . . . . . 90 G N3 . 50347 1 59 . 1 . 1 7 7 G N7 N 15 233.62 0.3 . 1 . . . . . 90 G N7 . 50347 1 60 . 1 . 1 7 7 G N9 N 15 169.795 0.3 . 1 . . . . . 90 G N9 . 50347 1 61 . 1 . 1 8 8 G H1 H 1 11.386 0.02 . 1 . . . . . 91 G H1 . 50347 1 62 . 1 . 1 8 8 G H8 H 1 7.154 0.02 . 1 . . . . . 91 G H8 . 50347 1 63 . 1 . 1 8 8 G H21 H 1 6.229 0.02 . 1 . . . . . 91 G H21 . 50347 1 64 . 1 . 1 8 8 G H22 H 1 6.229 0.02 . 1 . . . . . 91 G H22 . 50347 1 65 . 1 . 1 8 8 G C8 C 13 138.391 0.3 . 1 . . . . . 91 G C8 . 50347 1 66 . 1 . 1 8 8 G N1 N 15 145.369 0.3 . 1 . . . . . 91 G N1 . 50347 1 67 . 1 . 1 8 8 G N2 N 15 72.716 0.3 . 1 . . . . . 91 G N2 . 50347 1 68 . 1 . 1 8 8 G N7 N 15 234.955 0.3 . 1 . . . . . 91 G N7 . 50347 1 69 . 1 . 1 8 8 G N9 N 15 169.47 0.3 . 1 . . . . . 91 G N9 . 50347 1 70 . 1 . 1 9 9 C H1' H 1 5.548 0.02 . 1 . . . . . 92 C H1' . 50347 1 71 . 1 . 1 9 9 C H5 H 1 5.278 0.02 . 1 . . . . . 92 C H5 . 50347 1 72 . 1 . 1 9 9 C H6 H 1 7.264 0.02 . 1 . . . . . 92 C H6 . 50347 1 73 . 1 . 1 9 9 C C5 C 13 97.398 0.3 . 1 . . . . . 92 C C5 . 50347 1 74 . 1 . 1 9 9 C C6 C 13 142.854 0.3 . 1 . . . . . 92 C C6 . 50347 1 75 . 1 . 1 10 10 U H1' H 1 5.644 0.02 . 1 . . . . . 93 U H1' . 50347 1 76 . 1 . 1 10 10 U H3 H 1 14.09 0.02 . 1 . . . . . 93 U H3 . 50347 1 77 . 1 . 1 10 10 U H5 H 1 5.629 0.02 . 1 . . . . . 93 U H5 . 50347 1 78 . 1 . 1 10 10 U H6 H 1 7.857 0.02 . 1 . . . . . 93 U H6 . 50347 1 79 . 1 . 1 10 10 U C5 C 13 104.89 0.3 . 1 . . . . . 93 U C5 . 50347 1 80 . 1 . 1 10 10 U C6 C 13 142.586 0.3 . 1 . . . . . 93 U C6 . 50347 1 81 . 1 . 1 10 10 U N3 N 15 163.137 0.3 . 1 . . . . . 93 U N3 . 50347 1 82 . 1 . 1 11 11 G H1 H 1 12.238 0.02 . 1 . . . . . 94 G H1 . 50347 1 83 . 1 . 1 11 11 G H8 H 1 7.809 0.02 . 1 . . . . . 94 G H8 . 50347 1 84 . 1 . 1 11 11 G C8 C 13 138.77 0.3 . 1 . . . . . 94 G C8 . 50347 1 85 . 1 . 1 11 11 G N1 N 15 147.592 0.3 . 1 . . . . . 94 G N1 . 50347 1 86 . 1 . 1 11 11 G N3 N 15 162.155 0.3 . 1 . . . . . 94 G N3 . 50347 1 87 . 1 . 1 11 11 G N7 N 15 237.591 0.3 . 1 . . . . . 94 G N7 . 50347 1 88 . 1 . 1 11 11 G N9 N 15 168.206 0.3 . 1 . . . . . 94 G N9 . 50347 1 89 . 1 . 1 12 12 U H1' H 1 6.01 0.02 . 1 . . . . . 95 U H1' . 50347 1 90 . 1 . 1 12 12 U H5 H 1 5.886 0.02 . 1 . . . . . 95 U H5 . 50347 1 91 . 1 . 1 12 12 U H6 H 1 7.886 0.02 . 1 . . . . . 95 U H6 . 50347 1 92 . 1 . 1 12 12 U C5 C 13 105.325 0.3 . 1 . . . . . 95 U C5 . 50347 1 93 . 1 . 1 12 12 U C6 C 13 145.201 0.3 . 1 . . . . . 95 U C6 . 50347 1 94 . 1 . 1 13 13 C H1' H 1 5.547 0.02 . 1 . . . . . 96 C H1' . 50347 1 95 . 1 . 1 13 13 C H5 H 1 5.504 0.02 . 1 . . . . . 96 C H5 . 50347 1 96 . 1 . 1 13 13 C H6 H 1 7.724 0.02 . 1 . . . . . 96 C H6 . 50347 1 97 . 1 . 1 13 13 C H41 H 1 6.643 0.02 . 1 . . . . . 96 C H41 . 50347 1 98 . 1 . 1 13 13 C H42 H 1 8.105 0.02 . 1 . . . . . 96 C H42 . 50347 1 99 . 1 . 1 13 13 C C5 C 13 98.208 0.3 . 1 . . . . . 96 C C5 . 50347 1 100 . 1 . 1 13 13 C C6 C 13 143.863 0.3 . 1 . . . . . 96 C C6 . 50347 1 101 . 1 . 1 13 13 C N4 N 15 94.966 0.3 . 1 . . . . . 96 C N4 . 50347 1 102 . 1 . 1 14 14 A H1' H 1 5.946 0.02 . 1 . . . . . 97 A H1' . 50347 1 103 . 1 . 1 14 14 A H2 H 1 7.415 0.02 . 1 . . . . . 97 A H2 . 50347 1 104 . 1 . 1 14 14 A H8 H 1 8.18 0.02 . 1 . . . . . 97 A H8 . 50347 1 105 . 1 . 1 14 14 A H61 H 1 6.4 0.02 . 1 . . . . . 97 A H61 . 50347 1 106 . 1 . 1 14 14 A H62 H 1 7.635 0.02 . 1 . . . . . 97 A H62 . 50347 1 107 . 1 . 1 14 14 A C2 C 13 154.586 0.3 . 1 . . . . . 97 A C2 . 50347 1 108 . 1 . 1 14 14 A C8 C 13 141.375 0.3 . 1 . . . . . 97 A C8 . 50347 1 109 . 1 . 1 14 14 A N1 N 15 221.374 0.3 . 1 . . . . . 97 A N1 . 50347 1 110 . 1 . 1 14 14 A N3 N 15 212.899 0.3 . 1 . . . . . 97 A N3 . 50347 1 111 . 1 . 1 14 14 A N6 N 15 82.921 0.3 . 1 . . . . . 97 A N6 . 50347 1 112 . 1 . 1 14 14 A N7 N 15 229.485 0.3 . 1 . . . . . 97 A N7 . 50347 1 113 . 1 . 1 14 14 A N9 N 15 170.152 0.3 . 1 . . . . . 97 A N9 . 50347 1 114 . 1 . 1 15 15 C H1' H 1 5.421 0.02 . 1 . . . . . 98 C H1' . 50347 1 115 . 1 . 1 15 15 C H5 H 1 5.12 0.02 . 1 . . . . . 98 C H5 . 50347 1 116 . 1 . 1 15 15 C H6 H 1 7.556 0.02 . 1 . . . . . 98 C H6 . 50347 1 117 . 1 . 1 15 15 C H41 H 1 6.981 0.02 . 1 . . . . . 98 C H41 . 50347 1 118 . 1 . 1 15 15 C H42 H 1 8.28 0.02 . 1 . . . . . 98 C H42 . 50347 1 119 . 1 . 1 15 15 C C5 C 13 96.683 0.3 . 1 . . . . . 98 C C5 . 50347 1 120 . 1 . 1 15 15 C C6 C 13 142.341 0.3 . 1 . . . . . 98 C C6 . 50347 1 121 . 1 . 1 15 15 C N4 N 15 98.423 0.3 . 1 . . . . . 98 C N4 . 50347 1 122 . 1 . 1 16 16 U H1' H 1 5.544 0.02 . 1 . . . . . 99 U H1' . 50347 1 123 . 1 . 1 16 16 U H3 H 1 13.603 0.02 . 1 . . . . . 99 U H3 . 50347 1 124 . 1 . 1 16 16 U H5 H 1 5.294 0.02 . 1 . . . . . 99 U H5 . 50347 1 125 . 1 . 1 16 16 U H6 H 1 7.866 0.02 . 1 . . . . . 99 U H6 . 50347 1 126 . 1 . 1 16 16 U C5 C 13 103.208 0.3 . 1 . . . . . 99 U C5 . 50347 1 127 . 1 . 1 16 16 U C6 C 13 143.698 0.3 . 1 . . . . . 99 U C6 . 50347 1 128 . 1 . 1 16 16 U N3 N 15 161.681 0.3 . 1 . . . . . 99 U N3 . 50347 1 129 . 1 . 1 17 17 C H1' H 1 5.807 0.02 . 1 . . . . . 100 C H1' . 50347 1 130 . 1 . 1 17 17 C H5 H 1 5.589 0.02 . 1 . . . . . 100 C H5 . 50347 1 131 . 1 . 1 17 17 C H6 H 1 7.825 0.02 . 1 . . . . . 100 C H6 . 50347 1 132 . 1 . 1 17 17 C C5 C 13 97.644 0.3 . 1 . . . . . 100 C C5 . 50347 1 133 . 1 . 1 17 17 C C6 C 13 143.189 0.3 . 1 . . . . . 100 C C6 . 50347 1 134 . 1 . 1 18 18 G H1 H 1 10.65 0.02 . 1 . . . . . 101 G H1 . 50347 1 135 . 1 . 1 18 18 G H8 H 1 7.456 0.02 . 1 . . . . . 101 G H8 . 50347 1 136 . 1 . 1 18 18 G H21 H 1 6.177 0.02 . 1 . . . . . 101 G H21 . 50347 1 137 . 1 . 1 18 18 G H22 H 1 6.177 0.02 . 1 . . . . . 101 G H22 . 50347 1 138 . 1 . 1 18 18 G C8 C 13 138.417 0.3 . 1 . . . . . 101 G C8 . 50347 1 139 . 1 . 1 18 18 G N1 N 15 143.579 0.3 . 1 . . . . . 101 G N1 . 50347 1 140 . 1 . 1 18 18 G N2 N 15 72.125 0.3 . 1 . . . . . 101 G N2 . 50347 1 141 . 1 . 1 18 18 G N3 N 15 165.739 0.3 . 1 . . . . . 101 G N3 . 50347 1 142 . 1 . 1 18 18 G N7 N 15 233.768 0.3 . 1 . . . . . 101 G N7 . 50347 1 143 . 1 . 1 18 18 G N9 N 15 169.991 0.3 . 1 . . . . . 101 G N9 . 50347 1 144 . 1 . 1 19 19 G H1 H 1 13.438 0.02 . 1 . . . . . 102 G H1 . 50347 1 145 . 1 . 1 19 19 G H8 H 1 7.21 0.02 . 1 . . . . . 102 G H8 . 50347 1 146 . 1 . 1 19 19 G H21 H 1 6.658 0.02 . 1 . . . . . 102 G H21 . 50347 1 147 . 1 . 1 19 19 G H22 H 1 8.963 0.02 . 1 . . . . . 102 G H22 . 50347 1 148 . 1 . 1 19 19 G C8 C 13 137.442 0.3 . 1 . . . . . 102 G C8 . 50347 1 149 . 1 . 1 19 19 G N1 N 15 148.599 0.3 . 1 . . . . . 102 G N1 . 50347 1 150 . 1 . 1 19 19 G N2 N 15 76.352 0.3 . 1 . . . . . 102 G N2 . 50347 1 151 . 1 . 1 19 19 G N3 N 15 160.862 0.3 . 1 . . . . . 102 G N3 . 50347 1 152 . 1 . 1 19 19 G N7 N 15 233.535 0.3 . 1 . . . . . 102 G N7 . 50347 1 153 . 1 . 1 19 19 G N9 N 15 169.415 0.3 . 1 . . . . . 102 G N9 . 50347 1 154 . 1 . 1 20 20 C H1' H 1 5.545 0.02 . 1 . . . . . 103 C H1' . 50347 1 155 . 1 . 1 20 20 C H5 H 1 5.163 0.02 . 1 . . . . . 103 C H5 . 50347 1 156 . 1 . 1 20 20 C H6 H 1 7.465 0.02 . 1 . . . . . 103 C H6 . 50347 1 157 . 1 . 1 20 20 C H41 H 1 7.116 0.02 . 1 . . . . . 103 C H41 . 50347 1 158 . 1 . 1 20 20 C H42 H 1 8.52 0.02 . 1 . . . . . 103 C H42 . 50347 1 159 . 1 . 1 20 20 C C5 C 13 97.404 0.3 . 1 . . . . . 103 C C5 . 50347 1 160 . 1 . 1 20 20 C C6 C 13 142.148 0.3 . 1 . . . . . 103 C C6 . 50347 1 161 . 1 . 1 20 20 C N4 N 15 98.94 0.3 . 1 . . . . . 103 C N4 . 50347 1 162 . 1 . 1 21 21 U H1' H 1 5.677 0.02 . 1 . . . . . 104 U H1' . 50347 1 163 . 1 . 1 21 21 U H5 H 1 5.454 0.02 . 1 . . . . . 104 U H5 . 50347 1 164 . 1 . 1 21 21 U H6 H 1 7.659 0.02 . 1 . . . . . 104 U H6 . 50347 1 165 . 1 . 1 21 21 U C5 C 13 104.709 0.3 . 1 . . . . . 104 U C5 . 50347 1 166 . 1 . 1 21 21 U C6 C 13 142.747 0.3 . 1 . . . . . 104 U C6 . 50347 1 167 . 1 . 1 22 22 G H8 H 1 7.95 0.02 . 1 . . . . . 105 G H8 . 50347 1 168 . 1 . 1 22 22 G C8 C 13 141.306 0.3 . 1 . . . . . 105 G C8 . 50347 1 169 . 1 . 1 22 22 G N7 N 15 236.598 0.3 . 1 . . . . . 105 G N7 . 50347 1 170 . 1 . 1 22 22 G N9 N 15 166.064 0.3 . 1 . . . . . 105 G N9 . 50347 1 171 . 1 . 1 23 23 C H5 H 1 5.708 0.02 . 1 . . . . . 106 C H5 . 50347 1 172 . 1 . 1 23 23 C H6 H 1 7.514 0.02 . 1 . . . . . 106 C H6 . 50347 1 173 . 1 . 1 23 23 C H41 H 1 6.68 0.02 . 1 . . . . . 106 C H41 . 50347 1 174 . 1 . 1 23 23 C H42 H 1 7.201 0.02 . 1 . . . . . 106 C H42 . 50347 1 175 . 1 . 1 23 23 C C5 C 13 98.816 0.3 . 1 . . . . . 106 C C5 . 50347 1 176 . 1 . 1 23 23 C C6 C 13 143.057 0.3 . 1 . . . . . 106 C C6 . 50347 1 177 . 1 . 1 23 23 C N4 N 15 95.142 0.3 . 1 . . . . . 106 C N4 . 50347 1 178 . 1 . 1 24 24 A H1' H 1 6.062 0.02 . 1 . . . . . 107 A H1' . 50347 1 179 . 1 . 1 24 24 A H2 H 1 8.058 0.02 . 1 . . . . . 107 A H2 . 50347 1 180 . 1 . 1 24 24 A H8 H 1 8.24 0.02 . 1 . . . . . 107 A H8 . 50347 1 181 . 1 . 1 24 24 A H61 H 1 6.782 0.02 . 1 . . . . . 107 A H61 . 50347 1 182 . 1 . 1 24 24 A H62 H 1 6.782 0.02 . 1 . . . . . 107 A H62 . 50347 1 183 . 1 . 1 24 24 A C2 C 13 156.182 0.3 . 1 . . . . . 107 A C2 . 50347 1 184 . 1 . 1 24 24 A C8 C 13 143.37 0.3 . 1 . . . . . 107 A C8 . 50347 1 185 . 1 . 1 24 24 A N1 N 15 223.024 0.3 . 1 . . . . . 107 A N1 . 50347 1 186 . 1 . 1 24 24 A N3 N 15 216.742 0.3 . 1 . . . . . 107 A N3 . 50347 1 187 . 1 . 1 24 24 A N6 N 15 80.183 0.3 . 1 . . . . . 107 A N6 . 50347 1 188 . 1 . 1 24 24 A N7 N 15 232.046 0.3 . 1 . . . . . 107 A N7 . 50347 1 189 . 1 . 1 24 24 A N9 N 15 169.781 0.3 . 1 . . . . . 107 A N9 . 50347 1 190 . 1 . 1 25 25 U H5 H 1 5.899 0.02 . 1 . . . . . 108 U H5 . 50347 1 191 . 1 . 1 25 25 U H6 H 1 7.869 0.02 . 1 . . . . . 108 U H6 . 50347 1 192 . 1 . 1 25 25 U C5 C 13 105.267 0.3 . 1 . . . . . 108 U C5 . 50347 1 193 . 1 . 1 25 25 U C6 C 13 145.476 0.3 . 1 . . . . . 108 U C6 . 50347 1 194 . 1 . 1 26 26 G H1 H 1 13.207 0.02 . 1 . . . . . 109 G H1 . 50347 1 195 . 1 . 1 26 26 G H8 H 1 7.442 0.02 . 1 . . . . . 109 G H8 . 50347 1 196 . 1 . 1 26 26 G H21 H 1 6.07 0.02 . 1 . . . . . 109 G H21 . 50347 1 197 . 1 . 1 26 26 G H22 H 1 6.07 0.02 . 1 . . . . . 109 G H22 . 50347 1 198 . 1 . 1 26 26 G C8 C 13 138.368 0.3 . 1 . . . . . 109 G C8 . 50347 1 199 . 1 . 1 26 26 G N1 N 15 148.588 0.3 . 1 . . . . . 109 G N1 . 50347 1 200 . 1 . 1 26 26 G N7 N 15 233.381 0.3 . 1 . . . . . 109 G N7 . 50347 1 201 . 1 . 1 26 26 G N9 N 15 168.847 0.3 . 1 . . . . . 109 G N9 . 50347 1 202 . 1 . 1 27 27 C H1' H 1 5.561 0.02 . 1 . . . . . 110 C H1' . 50347 1 203 . 1 . 1 27 27 C H5 H 1 5.193 0.02 . 1 . . . . . 110 C H5 . 50347 1 204 . 1 . 1 27 27 C H6 H 1 7.565 0.02 . 1 . . . . . 110 C H6 . 50347 1 205 . 1 . 1 27 27 C H41 H 1 6.985 0.02 . 1 . . . . . 110 C H41 . 50347 1 206 . 1 . 1 27 27 C H42 H 1 8.584 0.02 . 1 . . . . . 110 C H42 . 50347 1 207 . 1 . 1 27 27 C C5 C 13 97.18 0.3 . 1 . . . . . 110 C C5 . 50347 1 208 . 1 . 1 27 27 C C6 C 13 142.224 0.3 . 1 . . . . . 110 C C6 . 50347 1 209 . 1 . 1 27 27 C N4 N 15 98.869 0.3 . 1 . . . . . 110 C N4 . 50347 1 210 . 1 . 1 28 28 U H1' H 1 5.687 0.02 . 1 . . . . . 111 U H1' . 50347 1 211 . 1 . 1 28 28 U H3 H 1 11.962 0.02 . 1 . . . . . 111 U H3 . 50347 1 212 . 1 . 1 28 28 U H5 H 1 5.655 0.02 . 1 . . . . . 111 U H5 . 50347 1 213 . 1 . 1 28 28 U H6 H 1 7.726 0.02 . 1 . . . . . 111 U H6 . 50347 1 214 . 1 . 1 28 28 U C5 C 13 104.983 0.3 . 1 . . . . . 111 U C5 . 50347 1 215 . 1 . 1 28 28 U C6 C 13 142.438 0.3 . 1 . . . . . 111 U C6 . 50347 1 216 . 1 . 1 28 28 U N1 N 15 146.499 0.3 . 1 . . . . . 111 U N1 . 50347 1 217 . 1 . 1 28 28 U N3 N 15 158.402 0.3 . 1 . . . . . 111 U N3 . 50347 1 218 . 1 . 1 29 29 U H1' H 1 5.451 0.02 . 1 . . . . . 112 U H1' . 50347 1 219 . 1 . 1 29 29 U H5 H 1 5.401 0.02 . 1 . . . . . 112 U H5 . 50347 1 220 . 1 . 1 29 29 U H6 H 1 7.993 0.02 . 1 . . . . . 112 U H6 . 50347 1 221 . 1 . 1 29 29 U C5 C 13 104.297 0.3 . 1 . . . . . 112 U C5 . 50347 1 222 . 1 . 1 29 29 U C6 C 13 143.754 0.3 . 1 . . . . . 112 U C6 . 50347 1 223 . 1 . 1 30 30 A H1' H 1 5.901 0.02 . 1 . . . . . 113 A H1' . 50347 1 224 . 1 . 1 30 30 A H2 H 1 7.306 0.02 . 1 . . . . . 113 A H2 . 50347 1 225 . 1 . 1 30 30 A H8 H 1 8.048 0.02 . 1 . . . . . 113 A H8 . 50347 1 226 . 1 . 1 30 30 A H61 H 1 6.395 0.02 . 1 . . . . . 113 A H61 . 50347 1 227 . 1 . 1 30 30 A H62 H 1 7.909 0.02 . 1 . . . . . 113 A H62 . 50347 1 228 . 1 . 1 30 30 A C2 C 13 154.544 0.3 . 1 . . . . . 113 A C2 . 50347 1 229 . 1 . 1 30 30 A C8 C 13 140.551 0.3 . 1 . . . . . 113 A C8 . 50347 1 230 . 1 . 1 30 30 A N1 N 15 221.429 0.3 . 1 . . . . . 113 A N1 . 50347 1 231 . 1 . 1 30 30 A N3 N 15 212.596 0.3 . 1 . . . . . 113 A N3 . 50347 1 232 . 1 . 1 30 30 A N6 N 15 82.141 0.3 . 1 . . . . . 113 A N6 . 50347 1 233 . 1 . 1 30 30 A N7 N 15 230.745 0.3 . 1 . . . . . 113 A N7 . 50347 1 234 . 1 . 1 30 30 A N9 N 15 170.476 0.3 . 1 . . . . . 113 A N9 . 50347 1 235 . 1 . 1 31 31 G H1 H 1 13.494 0.02 . 1 . . . . . 114 G H1 . 50347 1 236 . 1 . 1 31 31 G H8 H 1 7.281 0.02 . 1 . . . . . 114 G H8 . 50347 1 237 . 1 . 1 31 31 G H21 H 1 6.221 0.02 . 1 . . . . . 114 G H21 . 50347 1 238 . 1 . 1 31 31 G H22 H 1 8.469 0.02 . 1 . . . . . 114 G H22 . 50347 1 239 . 1 . 1 31 31 G C8 C 13 137.16 0.3 . 1 . . . . . 114 G C8 . 50347 1 240 . 1 . 1 31 31 G N1 N 15 148.137 0.3 . 1 . . . . . 114 G N1 . 50347 1 241 . 1 . 1 31 31 G N2 N 15 74.977 0.3 . 1 . . . . . 114 G N2 . 50347 1 242 . 1 . 1 31 31 G N7 N 15 234.476 0.3 . 1 . . . . . 114 G N7 . 50347 1 243 . 1 . 1 31 31 G N9 N 15 169.601 0.3 . 1 . . . . . 114 G N9 . 50347 1 244 . 1 . 1 32 32 U H1' H 1 5.471 0.02 . 1 . . . . . 115 U H1' . 50347 1 245 . 1 . 1 32 32 U H3 H 1 13.795 0.02 . 1 . . . . . 115 U H3 . 50347 1 246 . 1 . 1 32 32 U H5 H 1 5.034 0.02 . 1 . . . . . 115 U H5 . 50347 1 247 . 1 . 1 32 32 U H6 H 1 7.599 0.02 . 1 . . . . . 115 U H6 . 50347 1 248 . 1 . 1 32 32 U C5 C 13 103.154 0.3 . 1 . . . . . 115 U C5 . 50347 1 249 . 1 . 1 32 32 U C6 C 13 141.945 0.3 . 1 . . . . . 115 U C6 . 50347 1 250 . 1 . 1 32 32 U N1 N 15 145.256 0.3 . 1 . . . . . 115 U N1 . 50347 1 251 . 1 . 1 32 32 U N3 N 15 162.527 0.3 . 1 . . . . . 115 U N3 . 50347 1 252 . 1 . 1 33 33 G H1 H 1 12.467 0.02 . 1 . . . . . 116 G H1 . 50347 1 253 . 1 . 1 33 33 G H8 H 1 7.548 0.02 . 1 . . . . . 116 G H8 . 50347 1 254 . 1 . 1 33 33 G C8 C 13 136.862 0.3 . 1 . . . . . 116 G C8 . 50347 1 255 . 1 . 1 33 33 G N1 N 15 147.612 0.3 . 1 . . . . . 116 G N1 . 50347 1 256 . 1 . 1 33 33 G N7 N 15 235.422 0.3 . 1 . . . . . 116 G N7 . 50347 1 257 . 1 . 1 33 33 G N9 N 15 169.068 0.3 . 1 . . . . . 116 G N9 . 50347 1 258 . 1 . 1 34 34 C H5 H 1 5.284 0.02 . 1 . . . . . 117 C H5 . 50347 1 259 . 1 . 1 34 34 C H6 H 1 7.614 0.02 . 1 . . . . . 117 C H6 . 50347 1 260 . 1 . 1 34 34 C H41 H 1 6.757 0.02 . 1 . . . . . 117 C H41 . 50347 1 261 . 1 . 1 34 34 C H42 H 1 8.351 0.02 . 1 . . . . . 117 C H42 . 50347 1 262 . 1 . 1 34 34 C C5 C 13 96.997 0.3 . 1 . . . . . 117 C C5 . 50347 1 263 . 1 . 1 34 34 C C6 C 13 141.82 0.3 . 1 . . . . . 117 C C6 . 50347 1 264 . 1 . 1 34 34 C N4 N 15 98.771 0.3 . 1 . . . . . 117 C N4 . 50347 1 265 . 1 . 1 35 35 A H1' H 1 5.813 0.02 . 1 . . . . . 118 A H1' . 50347 1 266 . 1 . 1 35 35 A H2 H 1 7.324 0.02 . 1 . . . . . 118 A H2 . 50347 1 267 . 1 . 1 35 35 A H8 H 1 7.879 0.02 . 1 . . . . . 118 A H8 . 50347 1 268 . 1 . 1 35 35 A H61 H 1 6.38 0.02 . 1 . . . . . 118 A H61 . 50347 1 269 . 1 . 1 35 35 A H62 H 1 7.86 0.02 . 1 . . . . . 118 A H62 . 50347 1 270 . 1 . 1 35 35 A C2 C 13 154.065 0.3 . 1 . . . . . 118 A C2 . 50347 1 271 . 1 . 1 35 35 A C8 C 13 140.291 0.3 . 1 . . . . . 118 A C8 . 50347 1 272 . 1 . 1 35 35 A N1 N 15 222.227 0.3 . 1 . . . . . 118 A N1 . 50347 1 273 . 1 . 1 35 35 A N3 N 15 214.153 0.3 . 1 . . . . . 118 A N3 . 50347 1 274 . 1 . 1 35 35 A N6 N 15 82.212 0.3 . 1 . . . . . 118 A N6 . 50347 1 275 . 1 . 1 35 35 A N7 N 15 231.019 0.3 . 1 . . . . . 118 A N7 . 50347 1 276 . 1 . 1 35 35 A N9 N 15 170.638 0.3 . 1 . . . . . 118 A N9 . 50347 1 277 . 1 . 1 36 36 C H1' H 1 5.187 0.02 . 1 . . . . . 119 C H1' . 50347 1 278 . 1 . 1 36 36 C H5 H 1 5.126 0.02 . 1 . . . . . 119 C H5 . 50347 1 279 . 1 . 1 36 36 C H6 H 1 7.288 0.02 . 1 . . . . . 119 C H6 . 50347 1 280 . 1 . 1 36 36 C H41 H 1 6.889 0.02 . 1 . . . . . 119 C H41 . 50347 1 281 . 1 . 1 36 36 C H42 H 1 6.889 0.02 . 1 . . . . . 119 C H42 . 50347 1 282 . 1 . 1 36 36 C C5 C 13 97.064 0.3 . 1 . . . . . 119 C C5 . 50347 1 283 . 1 . 1 36 36 C C6 C 13 141.557 0.3 . 1 . . . . . 119 C C6 . 50347 1 284 . 1 . 1 36 36 C N4 N 15 95.397 0.3 . 1 . . . . . 119 C N4 . 50347 1 285 . 1 . 1 37 37 U H1' H 1 5.844 0.02 . 1 . . . . . 120 U H1' . 50347 1 286 . 1 . 1 37 37 U H5 H 1 5.606 0.02 . 1 . . . . . 120 U H5 . 50347 1 287 . 1 . 1 37 37 U H6 H 1 7.891 0.02 . 1 . . . . . 120 U H6 . 50347 1 288 . 1 . 1 37 37 U C5 C 13 104.025 0.3 . 1 . . . . . 120 U C5 . 50347 1 289 . 1 . 1 37 37 U C6 C 13 143.04 0.3 . 1 . . . . . 120 U C6 . 50347 1 290 . 1 . 1 38 38 C H1' H 1 5.548 0.02 . 1 . . . . . 121 C H1' . 50347 1 291 . 1 . 1 38 38 C H5 H 1 5.746 0.02 . 1 . . . . . 121 C H5 . 50347 1 292 . 1 . 1 38 38 C H6 H 1 7.908 0.02 . 1 . . . . . 121 C H6 . 50347 1 293 . 1 . 1 38 38 C H41 H 1 7.019 0.02 . 1 . . . . . 121 C H41 . 50347 1 294 . 1 . 1 38 38 C H42 H 1 8.529 0.02 . 1 . . . . . 121 C H42 . 50347 1 295 . 1 . 1 38 38 C C5 C 13 98.266 0.3 . 1 . . . . . 121 C C5 . 50347 1 296 . 1 . 1 38 38 C C6 C 13 143.751 0.3 . 1 . . . . . 121 C C6 . 50347 1 297 . 1 . 1 38 38 C N4 N 15 97.526 0.3 . 1 . . . . . 121 C N4 . 50347 1 298 . 1 . 1 39 39 A H1' H 1 5.909 0.02 . 1 . . . . . 122 A H1' . 50347 1 299 . 1 . 1 39 39 A H2 H 1 7.388 0.02 . 1 . . . . . 122 A H2 . 50347 1 300 . 1 . 1 39 39 A H8 H 1 8.142 0.02 . 1 . . . . . 122 A H8 . 50347 1 301 . 1 . 1 39 39 A H61 H 1 6.428 0.02 . 1 . . . . . 122 A H61 . 50347 1 302 . 1 . 1 39 39 A H62 H 1 8.106 0.02 . 1 . . . . . 122 A H62 . 50347 1 303 . 1 . 1 39 39 A C2 C 13 154.501 0.3 . 1 . . . . . 122 A C2 . 50347 1 304 . 1 . 1 39 39 A C8 C 13 141.012 0.3 . 1 . . . . . 122 A C8 . 50347 1 305 . 1 . 1 39 39 A N1 N 15 221.558 0.3 . 1 . . . . . 122 A N1 . 50347 1 306 . 1 . 1 39 39 A N3 N 15 212.557 0.3 . 1 . . . . . 122 A N3 . 50347 1 307 . 1 . 1 39 39 A N6 N 15 84.314 0.3 . 1 . . . . . 122 A N6 . 50347 1 308 . 1 . 1 39 39 A N7 N 15 229.737 0.3 . 1 . . . . . 122 A N7 . 50347 1 309 . 1 . 1 39 39 A N9 N 15 170.758 0.3 . 1 . . . . . 122 A N9 . 50347 1 310 . 1 . 1 40 40 C H1' H 1 5.509 0.02 . 1 . . . . . 123 C H1' . 50347 1 311 . 1 . 1 40 40 C H5 H 1 5.222 0.02 . 1 . . . . . 123 C H5 . 50347 1 312 . 1 . 1 40 40 C H6 H 1 7.571 0.02 . 1 . . . . . 123 C H6 . 50347 1 313 . 1 . 1 40 40 C H41 H 1 6.958 0.02 . 1 . . . . . 123 C H41 . 50347 1 314 . 1 . 1 40 40 C H42 H 1 8.443 0.02 . 1 . . . . . 123 C H42 . 50347 1 315 . 1 . 1 40 40 C C5 C 13 97.393 0.3 . 1 . . . . . 123 C C5 . 50347 1 316 . 1 . 1 40 40 C C6 C 13 142.495 0.3 . 1 . . . . . 123 C C6 . 50347 1 317 . 1 . 1 40 40 C N4 N 15 97.971 0.3 . 1 . . . . . 123 C N4 . 50347 1 318 . 1 . 1 41 41 G H1 H 1 11.07 0.02 . 1 . . . . . 124 G H1 . 50347 1 319 . 1 . 1 41 41 G H8 H 1 7.532 0.02 . 1 . . . . . 124 G H8 . 50347 1 320 . 1 . 1 41 41 G H21 H 1 6.377 0.02 . 1 . . . . . 124 G H21 . 50347 1 321 . 1 . 1 41 41 G H22 H 1 6.377 0.02 . 1 . . . . . 124 G H22 . 50347 1 322 . 1 . 1 41 41 G C8 C 13 138.319 0.3 . 1 . . . . . 124 G C8 . 50347 1 323 . 1 . 1 41 41 G N1 N 15 144.828 0.3 . 1 . . . . . 124 G N1 . 50347 1 324 . 1 . 1 41 41 G N2 N 15 73.903 0.3 . 1 . . . . . 124 G N2 . 50347 1 325 . 1 . 1 41 41 G N3 N 15 165.618 0.3 . 1 . . . . . 124 G N3 . 50347 1 326 . 1 . 1 41 41 G N7 N 15 234.271 0.3 . 1 . . . . . 124 G N7 . 50347 1 327 . 1 . 1 41 41 G N9 N 15 169.158 0.3 . 1 . . . . . 124 G N9 . 50347 1 328 . 1 . 1 42 42 C H1' H 1 5.507 0.02 . 1 . . . . . 125 C H1' . 50347 1 329 . 1 . 1 42 42 C H5 H 1 5.296 0.02 . 1 . . . . . 125 C H5 . 50347 1 330 . 1 . 1 42 42 C H6 H 1 7.766 0.02 . 1 . . . . . 125 C H6 . 50347 1 331 . 1 . 1 42 42 C H41 H 1 7.042 0.02 . 1 . . . . . 125 C H41 . 50347 1 332 . 1 . 1 42 42 C H42 H 1 8.441 0.02 . 1 . . . . . 125 C H42 . 50347 1 333 . 1 . 1 42 42 C C5 C 13 97.008 0.3 . 1 . . . . . 125 C C5 . 50347 1 334 . 1 . 1 42 42 C C6 C 13 142.369 0.3 . 1 . . . . . 125 C C6 . 50347 1 335 . 1 . 1 42 42 C N4 N 15 99.803 0.3 . 1 . . . . . 125 C N4 . 50347 1 336 . 1 . 1 43 43 C H1' H 1 5.522 0.02 . 1 . . . . . 1 C H1' . 50347 1 337 . 1 . 1 43 43 C H5 H 1 5.455 0.02 . 1 . . . . . 1 C H5 . 50347 1 338 . 1 . 1 43 43 C H6 H 1 7.797 0.02 . 1 . . . . . 1 C H6 . 50347 1 339 . 1 . 1 43 43 C H41 H 1 6.98 0.02 . 1 . . . . . 1 C H41 . 50347 1 340 . 1 . 1 43 43 C H42 H 1 8.52 0.02 . 1 . . . . . 1 C H42 . 50347 1 341 . 1 . 1 43 43 C C5 C 13 97.612 0.3 . 1 . . . . . 1 C C5 . 50347 1 342 . 1 . 1 43 43 C C6 C 13 142.892 0.3 . 1 . . . . . 1 C C6 . 50347 1 343 . 1 . 1 43 43 C N4 N 15 98.678 0.3 . 1 . . . . . 1 C N4 . 50347 1 344 . 1 . 1 44 44 C H1' H 1 6.117 0.02 . 1 . . . . . 2 C H1' . 50347 1 345 . 1 . 1 44 44 C H5 H 1 5.532 0.02 . 1 . . . . . 2 C H5 . 50347 1 346 . 1 . 1 44 44 C H6 H 1 7.509 0.02 . 1 . . . . . 2 C H6 . 50347 1 347 . 1 . 1 44 44 C H41 H 1 7.191 0.02 . 1 . . . . . 2 C H41 . 50347 1 348 . 1 . 1 44 44 C H42 H 1 8.522 0.02 . 1 . . . . . 2 C H42 . 50347 1 349 . 1 . 1 44 44 C C5 C 13 99.129 0.3 . 1 . . . . . 2 C C5 . 50347 1 350 . 1 . 1 44 44 C C6 C 13 144.73 0.3 . 1 . . . . . 2 C C6 . 50347 1 351 . 1 . 1 44 44 C N4 N 15 99.166 0.3 . 1 . . . . . 2 C N4 . 50347 1 stop_ save_