data_51443 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51443 _Entry.Title ; Solution NMR backbone chemical shift assignment for Tetrahymena p50 peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-14 _Entry.Accession_date 2022-05-14 _Entry.Last_release_date 2022-05-16 _Entry.Original_release_date 2022-05-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone assignments of Tetrahymena p50 peptide (residue 228-250)' _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 Yao He . . . 0000-0002-1368-6422 51443 2 He Song . . . 0000-0001-6630-8508 51443 3 Henry Chan . . . . 51443 4 Yaqiang Wang . . . 0000-0002-6822-4778 51443 5 Baocheng Liu . . . 0000-0001-7895-9455 51443 6 Lukas Susac . . . . 51443 7 Hong Zhou . . . 0000-0002-8373-4717 51443 8 Juli Feigon . . . 0000-0003-3376-435X 51443 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Feigon group; University of California Los Angeles' . 51443 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51443 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 39 51443 '15N chemical shifts' 20 51443 '1H chemical shifts' 20 51443 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-10-31 2022-05-14 update BMRB 'update entry citation' 51443 1 . . 2022-07-13 2022-05-14 original author 'original release' 51443 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51441 'assignment for Tetrahymena Ctc1 OB-A domain' 51443 BMRB 51442 'assignment for Tetrahymena Ctc1 OB-A and p50 peptide' 51443 EMDB EMD-26863 . 51443 EMDB EMD-26866 . 51443 PDB 7UY5 . 51443 PDB 7UY7 . 51443 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51443 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35831498 _Citation.DOI 10.1038/s41586-022-04931-7 _Citation.Full_citation . _Citation.Title ; Structure of Tetrahymena telomerase-bound CST with polymerase a-primase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 608 _Citation.Journal_issue 7924 _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 813 _Citation.Page_last 818 _Citation.Year 2022 _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 Yao He . . . . 51443 1 2 He Song . . . . 51443 1 3 Henry Chan . . . . 51443 1 4 Baocheng Liu . . . . 51443 1 5 Yaqiang Wang . . . . 51443 1 6 Lukas Susac . . . . 51443 1 7 Hong Zhou . . . . 51443 1 8 Juli Feigon . . . . 51443 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Telomerase CST telomere' 51443 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51443 _Assembly.ID 1 _Assembly.Name 'Tetrahymena p50 peptide' _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 'Tetrahymena p50' 1 $entity_1 . . yes native no no . . . 51443 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51443 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCQQDDFGDGCLLQIVNYTH QSLK ; _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 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 1 227 GLY . 51443 1 2 228 CYS . 51443 1 3 229 GLN . 51443 1 4 230 GLN . 51443 1 5 231 ASP . 51443 1 6 232 ASP . 51443 1 7 233 PHE . 51443 1 8 234 GLY . 51443 1 9 235 ASP . 51443 1 10 236 GLY . 51443 1 11 237 CYS . 51443 1 12 238 LEU . 51443 1 13 239 LEU . 51443 1 14 240 GLN . 51443 1 15 241 ILE . 51443 1 16 242 VAL . 51443 1 17 243 ASN . 51443 1 18 244 TYR . 51443 1 19 245 THR . 51443 1 20 246 HIS . 51443 1 21 247 GLN . 51443 1 22 248 SER . 51443 1 23 249 LEU . 51443 1 24 250 LYS . 51443 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 . GLY 1 1 51443 1 . CYS 2 2 51443 1 . GLN 3 3 51443 1 . GLN 4 4 51443 1 . ASP 5 5 51443 1 . ASP 6 6 51443 1 . PHE 7 7 51443 1 . GLY 8 8 51443 1 . ASP 9 9 51443 1 . GLY 10 10 51443 1 . CYS 11 11 51443 1 . LEU 12 12 51443 1 . LEU 13 13 51443 1 . GLN 14 14 51443 1 . ILE 15 15 51443 1 . VAL 16 16 51443 1 . ASN 17 17 51443 1 . TYR 18 18 51443 1 . THR 19 19 51443 1 . HIS 20 20 51443 1 . GLN 21 21 51443 1 . SER 22 22 51443 1 . LEU 23 23 51443 1 . LYS 24 24 51443 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 51443 _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 . 5911 organism . 'Tetrahymena thermophila' 'Tetrahymena thermophila' . . Eukaryota . Tetrahymena thermophila . . . . . . . . . . . . . 51443 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 51443 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pETduet . . . 51443 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51443 _Sample.ID 1 _Sample.Name 'Labelled p50 peptide' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Tetrahymena p50 peptide' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 51443 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 51443 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51443 1 4 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 51443 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51443 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 51443 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'p50 peptide' _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' 0.07 . M 51443 1 pH 7.5 . pH 51443 1 pressure 1 . atm 51443 1 temperature 298.15 . K 51443 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51443 _Software.ID 1 _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 'chemical shift assignment' . 51443 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51443 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1 _Software.DOI . _Software.Details 'Installed on Bruker Avance Neo 800MHz spectrometer' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51443 2 processing . 51443 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51443 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details 'Installed on Bruker Avance III HD 600MHz spectrometer' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51443 3 processing . 51443 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51443 _Software.ID 4 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51443 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 51443 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details 'TCI H&F cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 51443 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details 'QCI HCNP cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 51443 _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-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51443 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51443 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51443 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51443 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 51443 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Backbone chemical shift of Tetrahymena p50 peptide' _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 na protons . . . . ppm 4.771 na indirect . . . . . . 51443 1 H 1 water protons . . . . ppm 4.771 internal direct 1 . . . . . 51443 1 N 15 na protons . . . . ppm 4.771 na indirect . . . . . . 51443 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 51443 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Tetrahymena p50 peptide' _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-15N TROSY' . . . 51443 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 . . 51443 1 2 $software_2 . . 51443 1 4 $software_4 . . 51443 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 4 4 GLN H H 1 8.412 0.00 . . . . . . . 230 GLN H . 51443 1 2 . 1 . 1 4 4 GLN CA C 13 52.910 0.08 . . . . . . . 230 GLN CA . 51443 1 3 . 1 . 1 4 4 GLN N N 15 121.601 0.00 . . . . . . . 230 GLN N . 51443 1 4 . 1 . 1 5 5 ASP H H 1 8.390 0.07 . . . . . . . 231 ASP H . 51443 1 5 . 1 . 1 5 5 ASP C C 13 175.079 0.00 . . . . . . . 231 ASP C . 51443 1 6 . 1 . 1 5 5 ASP CA C 13 50.736 0.10 . . . . . . . 231 ASP CA . 51443 1 7 . 1 . 1 5 5 ASP CB C 13 38.685 0.10 . . . . . . . 231 ASP CB . 51443 1 8 . 1 . 1 5 5 ASP N N 15 122.036 0.20 . . . . . . . 231 ASP N . 51443 1 9 . 1 . 1 6 6 ASP H H 1 8.601 0.20 . . . . . . . 232 ASP H . 51443 1 10 . 1 . 1 6 6 ASP C C 13 174.746 0.00 . . . . . . . 232 ASP C . 51443 1 11 . 1 . 1 6 6 ASP CA C 13 54.504 0.06 . . . . . . . 232 ASP CA . 51443 1 12 . 1 . 1 6 6 ASP N N 15 124.640 1.65 . . . . . . . 232 ASP N . 51443 1 13 . 1 . 1 7 7 PHE H H 1 8.482 0.15 . . . . . . . 233 PHE H . 51443 1 14 . 1 . 1 7 7 PHE C C 13 172.661 0.00 . . . . . . . 233 PHE C . 51443 1 15 . 1 . 1 7 7 PHE CA C 13 55.491 0.15 . . . . . . . 233 PHE CA . 51443 1 16 . 1 . 1 7 7 PHE N N 15 118.581 1.00 . . . . . . . 233 PHE N . 51443 1 17 . 1 . 1 8 8 GLY H H 1 7.501 0.35 . . . . . . . 234 GLY H . 51443 1 18 . 1 . 1 8 8 GLY CA C 13 41.612 0.12 . . . . . . . 234 GLY CA . 51443 1 19 . 1 . 1 8 8 GLY N N 15 110.260 0.09 . . . . . . . 234 GLY N . 51443 1 20 . 1 . 1 9 9 ASP H H 1 8.470 0.13 . . . . . . . 235 ASP H . 51443 1 21 . 1 . 1 9 9 ASP C C 13 174.970 0.00 . . . . . . . 235 ASP C . 51443 1 22 . 1 . 1 9 9 ASP CA C 13 53.684 0.02 . . . . . . . 235 ASP CA . 51443 1 23 . 1 . 1 9 9 ASP N N 15 124.281 2.03 . . . . . . . 235 ASP N . 51443 1 24 . 1 . 1 10 10 GLY H H 1 8.760 0.19 . . . . . . . 236 GLY H . 51443 1 25 . 1 . 1 10 10 GLY C C 13 172.246 0.00 . . . . . . . 236 GLY C . 51443 1 26 . 1 . 1 10 10 GLY CA C 13 42.016 0.03 . . . . . . . 236 GLY CA . 51443 1 27 . 1 . 1 10 10 GLY N N 15 113.243 2.11 . . . . . . . 236 GLY N . 51443 1 28 . 1 . 1 11 11 CYS H H 1 8.145 0.02 . . . . . . . 237 CYS H . 51443 1 29 . 1 . 1 11 11 CYS C C 13 173.061 0.00 . . . . . . . 237 CYS C . 51443 1 30 . 1 . 1 11 11 CYS CA C 13 53.080 0.02 . . . . . . . 237 CYS CA . 51443 1 31 . 1 . 1 11 11 CYS N N 15 121.269 0.97 . . . . . . . 237 CYS N . 51443 1 32 . 1 . 1 12 12 LEU H H 1 8.429 0.14 . . . . . . . 238 LEU H . 51443 1 33 . 1 . 1 12 12 LEU C C 13 172.241 0.00 . . . . . . . 238 LEU C . 51443 1 34 . 1 . 1 12 12 LEU CA C 13 52.671 0.00 . . . . . . . 238 LEU CA . 51443 1 35 . 1 . 1 12 12 LEU N N 15 127.199 2.01 . . . . . . . 238 LEU N . 51443 1 36 . 1 . 1 13 13 LEU H H 1 8.117 0.03 . . . . . . . 239 LEU H . 51443 1 37 . 1 . 1 13 13 LEU C C 13 172.874 0.00 . . . . . . . 239 LEU C . 51443 1 38 . 1 . 1 13 13 LEU CA C 13 51.630 0.00 . . . . . . . 239 LEU CA . 51443 1 39 . 1 . 1 13 13 LEU N N 15 120.542 1.26 . . . . . . . 239 LEU N . 51443 1 40 . 1 . 1 14 14 GLN H H 1 8.999 0.34 . . . . . . . 240 GLN H . 51443 1 41 . 1 . 1 14 14 GLN C C 13 171.731 0.00 . . . . . . . 240 GLN C . 51443 1 42 . 1 . 1 14 14 GLN CA C 13 51.525 0.10 . . . . . . . 240 GLN CA . 51443 1 43 . 1 . 1 14 14 GLN CB C 13 30.108 0.07 . . . . . . . 240 GLN CB . 51443 1 44 . 1 . 1 14 14 GLN N N 15 120.148 0.36 . . . . . . . 240 GLN N . 51443 1 45 . 1 . 1 15 15 ILE H H 1 8.542 0.19 . . . . . . . 241 ILE H . 51443 1 46 . 1 . 1 15 15 ILE C C 13 171.844 0.00 . . . . . . . 241 ILE C . 51443 1 47 . 1 . 1 15 15 ILE CA C 13 59.422 0.08 . . . . . . . 241 ILE CA . 51443 1 48 . 1 . 1 15 15 ILE N N 15 127.613 1.88 . . . . . . . 241 ILE N . 51443 1 49 . 1 . 1 16 16 VAL H H 1 8.171 0.03 . . . . . . . 242 VAL H . 51443 1 50 . 1 . 1 16 16 VAL C C 13 171.970 0.00 . . . . . . . 242 VAL C . 51443 1 51 . 1 . 1 16 16 VAL CA C 13 59.195 0.13 . . . . . . . 242 VAL CA . 51443 1 52 . 1 . 1 16 16 VAL N N 15 126.317 0.92 . . . . . . . 242 VAL N . 51443 1 53 . 1 . 1 17 17 ASN H H 1 8.245 0.04 . . . . . . . 243 ASN H . 51443 1 54 . 1 . 1 17 17 ASN CA C 13 49.358 0.03 . . . . . . . 243 ASN CA . 51443 1 55 . 1 . 1 17 17 ASN N N 15 123.443 0.47 . . . . . . . 243 ASN N . 51443 1 56 . 1 . 1 18 18 TYR H H 1 8.062 0.04 . . . . . . . 244 TYR H . 51443 1 57 . 1 . 1 18 18 TYR CA C 13 55.968 0.10 . . . . . . . 244 TYR CA . 51443 1 58 . 1 . 1 18 18 TYR N N 15 121.777 0.19 . . . . . . . 244 TYR N . 51443 1 59 . 1 . 1 19 19 THR H H 1 8.021 0.00 . . . . . . . 245 THR H . 51443 1 60 . 1 . 1 19 19 THR N N 15 115.969 0.00 . . . . . . . 245 THR N . 51443 1 61 . 1 . 1 20 20 HIS C C 13 173.063 0.00 . . . . . . . 246 HIS C . 51443 1 62 . 1 . 1 21 21 GLN H H 1 8.475 0.01 . . . . . . . 247 GLN H . 51443 1 63 . 1 . 1 21 21 GLN C C 13 172.879 0.00 . . . . . . . 247 GLN C . 51443 1 64 . 1 . 1 21 21 GLN CA C 13 53.108 0.07 . . . . . . . 247 GLN CA . 51443 1 65 . 1 . 1 21 21 GLN CB C 13 26.995 0.00 . . . . . . . 247 GLN CB . 51443 1 66 . 1 . 1 21 21 GLN N N 15 122.000 0.00 . . . . . . . 247 GLN N . 51443 1 67 . 1 . 1 22 22 SER H H 1 8.378 0.00 . . . . . . . 248 SER H . 51443 1 68 . 1 . 1 22 22 SER C C 13 171.674 0.00 . . . . . . . 248 SER C . 51443 1 69 . 1 . 1 22 22 SER CA C 13 55.761 0.06 . . . . . . . 248 SER CA . 51443 1 70 . 1 . 1 22 22 SER CB C 13 61.102 0.00 . . . . . . . 248 SER CB . 51443 1 71 . 1 . 1 22 22 SER N N 15 117.344 0.01 . . . . . . . 248 SER N . 51443 1 72 . 1 . 1 23 23 LEU H H 1 8.230 0.00 . . . . . . . 249 LEU H . 51443 1 73 . 1 . 1 23 23 LEU C C 13 173.600 0.00 . . . . . . . 249 LEU C . 51443 1 74 . 1 . 1 23 23 LEU CA C 13 52.664 0.10 . . . . . . . 249 LEU CA . 51443 1 75 . 1 . 1 23 23 LEU CB C 13 39.460 0.00 . . . . . . . 249 LEU CB . 51443 1 76 . 1 . 1 23 23 LEU N N 15 124.652 0.06 . . . . . . . 249 LEU N . 51443 1 77 . 1 . 1 24 24 LYS H H 1 7.769 0.00 . . . . . . . 250 LYS H . 51443 1 78 . 1 . 1 24 24 LYS CA C 13 54.865 0.01 . . . . . . . 250 LYS CA . 51443 1 79 . 1 . 1 24 24 LYS N N 15 126.869 0.00 . . . . . . . 250 LYS N . 51443 1 stop_ save_