data_52426 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52426 _Entry.Title ; Helix-II of the Programmed Ribosome Frameshift (PRF) element of SARS-CoV-2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-29 _Entry.Accession_date 2024-04-29 _Entry.Last_release_date 2024-04-29 _Entry.Original_release_date 2024-04-29 _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 Maria Hernandez-Marin . . . . 52426 2 Angel Cantero-Camacho . . . . 52426 3 Sergio Lopez-Nunez . . . . 52426 4 Jose Gallego . . . . 52426 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52426 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 22 52426 '1H chemical shifts' 32 52426 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 . . 2024-07-29 . original BMRB . 52426 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52424 'Attenuator hairpin of SARS-CoV-2 PRF' 52426 BMRB 52425 'Helix-I of SARS-CoV-2 PRF' 52426 BMRB 52427 '123-nt PRF sequence of SARS-CoV-2' 52426 BMRB 52428 '116-nt PRF sequence of SARS-CoV-2' 52426 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52426 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Sarbecovirus Programmed Ribosome Frameshift RNA element folding studied by NMR spectroscopy and comparative analyses ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 Maria Hernandez-Marin . . . . 52426 1 2 Angel Cantero-Camacho . . . . 52426 1 3 Ignacio Mena . . . . 52426 1 4 Sergio Lopez-Nunez . . . . 52426 1 5 Adolfo Garcia-Sastre . . . . 52426 1 6 Jose Gallego . . . . 52426 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52426 _Assembly.ID 1 _Assembly.Name 'Helix-II of SARS-CoV-2 PRF' _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 'Helix-II of SARS-CoV-2 PRF' 1 $entity_1 . . yes native no no . . . 52426 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52426 _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 ; GGCCCGUCUUACACCGUGCG GCACAGGCACUAGUACUGAU GUCGUAUACAGGGCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The sequences experimentally analyzed in this study correspond to SARS-CoV-2 isolate Wuhan-Hu-1 (NCBI NC_045512). To obtain genomic numbering add 13,419 to the authors' sequence numbers. ; _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 55 _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 69 G . 52426 1 2 70 G . 52426 1 3 71 C . 52426 1 4 72 C . 52426 1 5 73 C . 52426 1 6 74 G . 52426 1 7 75 U . 52426 1 8 76 C . 52426 1 9 77 U . 52426 1 10 78 U . 52426 1 11 79 A . 52426 1 12 80 C . 52426 1 13 81 A . 52426 1 14 82 C . 52426 1 15 83 C . 52426 1 16 84 G . 52426 1 17 85 U . 52426 1 18 86 G . 52426 1 19 87 C . 52426 1 20 88 G . 52426 1 21 89 G . 52426 1 22 90 C . 52426 1 23 91 A . 52426 1 24 92 C . 52426 1 25 93 A . 52426 1 26 94 G . 52426 1 27 95 G . 52426 1 28 96 C . 52426 1 29 97 A . 52426 1 30 98 C . 52426 1 31 99 U . 52426 1 32 100 A . 52426 1 33 101 G . 52426 1 34 102 U . 52426 1 35 103 A . 52426 1 36 104 C . 52426 1 37 105 U . 52426 1 38 106 G . 52426 1 39 107 A . 52426 1 40 108 U . 52426 1 41 109 G . 52426 1 42 110 U . 52426 1 43 111 C . 52426 1 44 112 G . 52426 1 45 113 U . 52426 1 46 114 A . 52426 1 47 115 U . 52426 1 48 116 A . 52426 1 49 117 C . 52426 1 50 118 A . 52426 1 51 119 G . 52426 1 52 120 G . 52426 1 53 121 G . 52426 1 54 122 C . 52426 1 55 123 C . 52426 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 52426 1 . G 2 2 52426 1 . C 3 3 52426 1 . C 4 4 52426 1 . C 5 5 52426 1 . G 6 6 52426 1 . U 7 7 52426 1 . C 8 8 52426 1 . U 9 9 52426 1 . U 10 10 52426 1 . A 11 11 52426 1 . C 12 12 52426 1 . A 13 13 52426 1 . C 14 14 52426 1 . C 15 15 52426 1 . G 16 16 52426 1 . U 17 17 52426 1 . G 18 18 52426 1 . C 19 19 52426 1 . G 20 20 52426 1 . G 21 21 52426 1 . C 22 22 52426 1 . A 23 23 52426 1 . C 24 24 52426 1 . A 25 25 52426 1 . G 26 26 52426 1 . G 27 27 52426 1 . C 28 28 52426 1 . A 29 29 52426 1 . C 30 30 52426 1 . U 31 31 52426 1 . A 32 32 52426 1 . G 33 33 52426 1 . U 34 34 52426 1 . A 35 35 52426 1 . C 36 36 52426 1 . U 37 37 52426 1 . G 38 38 52426 1 . A 39 39 52426 1 . U 40 40 52426 1 . G 41 41 52426 1 . U 42 42 52426 1 . C 43 43 52426 1 . G 44 44 52426 1 . U 45 45 52426 1 . A 46 46 52426 1 . U 47 47 52426 1 . A 48 48 52426 1 . C 49 49 52426 1 . A 50 50 52426 1 . G 51 51 52426 1 . G 52 52 52426 1 . G 53 53 52426 1 . C 54 54 52426 1 . C 55 55 52426 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 52426 _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 . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 52426 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 52426 _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 . 'in vitro transcription' 'Not applicable' . . . . . . . . . . . . . . . 52426 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52426 _Sample.ID 1 _Sample.Name 'Helix-II of SARS-CoV-2 PRF' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Helix-II of SARS-CoV-2 PRF' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 345 . . uM . . . . 52426 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52426 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52426 1 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 52426 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Helix-II of SARS-CoV-2 PRF' _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 52426 1 pH 6.2 . pH 52426 1 pressure 1 . atm 52426 1 temperature 298 . K 52426 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52426 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'collection, data analysis' . 52426 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52426 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.414 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'collection, data analysis' . 52426 2 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 52426 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz Bruker Avance spectrometer with TCI cryoprobe' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52426 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '600 MHz Bruker Avance Neo spectrometer with QCI cryoprobe' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 52426 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52426 1 2 '2D 1H-15N HNN-COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52426 1 3 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52426 1 4 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52426 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 52426 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Helix-II of SARS-CoV-2 PRF' _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 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52426 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 52426 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 52426 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Helix-II of SARS-CoV-2 PRF' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 52426 1 2 '2D 1H-15N HNN-COSY' . . . 52426 1 4 '2D 1H-15N HSQC' . . . 52426 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 1 $software_1 . . 52426 1 2 $software_2 . . 52426 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 2 2 G H1 H 1 13.38 . . 1 . . . . . 70 G H1 . 52426 1 2 . 1 . 1 2 2 G N1 N 15 148.80 . . 1 . . . . . 70 G N1 . 52426 1 3 . 1 . 1 3 3 C H41 H 1 8.74 . . . . . . . . 71 C H41 . 52426 1 4 . 1 . 1 3 3 C H42 H 1 6.91 . . . . . . . . 71 C H42 . 52426 1 5 . 1 . 1 3 3 C N3 N 15 198.00 . . 1 . . . . . 71 C N3 . 52426 1 6 . 1 . 1 4 4 C H41 H 1 8.58 . . . . . . . . 72 C H41 . 52426 1 7 . 1 . 1 4 4 C H42 H 1 6.90 . . . . . . . . 72 C H42 . 52426 1 8 . 1 . 1 4 4 C N3 N 15 197.50 . . 1 . . . . . 72 C N3 . 52426 1 9 . 1 . 1 5 5 C H41 H 1 8.26 . . . . . . . . 73 C H41 . 52426 1 10 . 1 . 1 5 5 C H42 H 1 6.73 . . . . . . . . 73 C H42 . 52426 1 11 . 1 . 1 5 5 C N3 N 15 195.50 . . 1 . . . . . 73 C N3 . 52426 1 12 . 1 . 1 18 18 G H1 H 1 10.72 . . 1 . . . . . 86 G H1 . 52426 1 13 . 1 . 1 18 18 G N1 N 15 144.30 . . 1 . . . . . 86 G N1 . 52426 1 14 . 1 . 1 19 19 C H41 H 1 8.15 . . . . . . . . 87 C H41 . 52426 1 15 . 1 . 1 19 19 C H42 H 1 6.72 . . . . . . . . 87 C H42 . 52426 1 16 . 1 . 1 19 19 C N3 N 15 197.00 . . 1 . . . . . 87 C N3 . 52426 1 17 . 1 . 1 20 20 G H1 H 1 12.32 . . 1 . . . . . 88 G H1 . 52426 1 18 . 1 . 1 20 20 G N1 N 15 147.50 . . 1 . . . . . 88 G N1 . 52426 1 19 . 1 . 1 21 21 G H1 H 1 11.29 . . 1 . . . . . 89 G H1 . 52426 1 20 . 1 . 1 21 21 G N1 N 15 145.50 . . 1 . . . . . 89 G N1 . 52426 1 21 . 1 . 1 22 22 C H41 H 1 8.00 . . . . . . . . 90 C H41 . 52426 1 22 . 1 . 1 22 22 C H42 H 1 6.77 . . . . . . . . 90 C H42 . 52426 1 23 . 1 . 1 22 22 C N3 N 15 196.00 . . 1 . . . . . 90 C N3 . 52426 1 24 . 1 . 1 24 24 C H41 H 1 8.32 . . . . . . . . 92 C H41 . 52426 1 25 . 1 . 1 24 24 C H42 H 1 6.85 . . . . . . . . 92 C H42 . 52426 1 26 . 1 . 1 24 24 C N3 N 15 197.00 . . 1 . . . . . 92 C N3 . 52426 1 27 . 1 . 1 26 26 G H1 H 1 12.98 . . 1 . . . . . 94 G H1 . 52426 1 28 . 1 . 1 26 26 G N1 N 15 148.00 . . 1 . . . . . 94 G N1 . 52426 1 29 . 1 . 1 36 36 C H41 H 1 8.26 . . . . . . . . 104 C H41 . 52426 1 30 . 1 . 1 36 36 C H42 H 1 7.03 . . . . . . . . 104 C H42 . 52426 1 31 . 1 . 1 36 36 C N3 N 15 198.10 . . 1 . . . . . 104 C N3 . 52426 1 32 . 1 . 1 37 37 U H3 H 1 13.96 . . 1 . . . . . 105 U H3 . 52426 1 33 . 1 . 1 37 37 U N3 N 15 162.70 . . 1 . . . . . 105 U N3 . 52426 1 34 . 1 . 1 38 38 G H1 H 1 11.96 . . 1 . . . . . 106 G H1 . 52426 1 35 . 1 . 1 38 38 G N1 N 15 147.30 . . 1 . . . . . 106 G N1 . 52426 1 36 . 1 . 1 41 41 G H1 H 1 12.36 . . 1 . . . . . 109 G H1 . 52426 1 37 . 1 . 1 41 41 G N1 N 15 147.51 . . 1 . . . . . 109 G N1 . 52426 1 38 . 1 . 1 42 42 U H3 H 1 12.12 . . 1 . . . . . 110 U H3 . 52426 1 39 . 1 . 1 42 42 U N3 N 15 158.80 . . 1 . . . . . 110 U N3 . 52426 1 40 . 1 . 1 43 43 C H41 H 1 8.22 . . . . . . . . 111 C H41 . 52426 1 41 . 1 . 1 43 43 C H42 H 1 6.76 . . . . . . . . 111 C H42 . 52426 1 42 . 1 . 1 43 43 C N3 N 15 195.80 . . 1 . . . . . 111 C N3 . 52426 1 43 . 1 . 1 44 44 G H1 H 1 12.79 . . 1 . . . . . 112 G H1 . 52426 1 44 . 1 . 1 44 44 G N1 N 15 147.61 . . 1 . . . . . 112 G N1 . 52426 1 45 . 1 . 1 45 45 U H3 H 1 11.67 . . 1 . . . . . 113 U H3 . 52426 1 46 . 1 . 1 45 45 U N3 N 15 158.10 . . 1 . . . . . 113 U N3 . 52426 1 47 . 1 . 1 51 51 G H1 H 1 12.33 . . 1 . . . . . 119 G H1 . 52426 1 48 . 1 . 1 51 51 G N1 N 15 147.40 . . 1 . . . . . 119 G N1 . 52426 1 49 . 1 . 1 52 52 G H1 H 1 12.59 . . 1 . . . . . 120 G H1 . 52426 1 50 . 1 . 1 52 52 G N1 N 15 147.90 . . 1 . . . . . 120 G N1 . 52426 1 51 . 1 . 1 53 53 G H1 H 1 13.20 . . 1 . . . . . 121 G H1 . 52426 1 52 . 1 . 1 53 53 G N1 N 15 149.00 . . 1 . . . . . 121 G N1 . 52426 1 53 . 1 . 1 54 54 C H41 H 1 8.69 . . . . . . . . 122 C H41 . 52426 1 54 . 1 . 1 54 54 C H42 H 1 6.96 . . . . . . . . 122 C H42 . 52426 1 stop_ save_