data_30881 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30881 _Entry.Title ; Solution NMR Structure of PawL-Derived Peptide PLP-13 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-16 _Entry.Accession_date 2021-03-16 _Entry.Last_release_date 2021-03-17 _Entry.Original_release_date 2021-03-17 _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 NMR' _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 C. Payne C. D. . . 30881 2 K. Rosengren K. J. . . 30881 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AEP-processed . 30881 'PLANT PROTEIN' . 30881 PLP . 30881 cyclic . 30881 orbitide . 30881 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30881 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 30881 '15N chemical shifts' 7 30881 '1H chemical shifts' 52 30881 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 . . 2022-04-11 2021-03-16 update BMRB 'update entry citation' 30881 1 . . 2021-03-19 2021-03-16 original author 'original release' 30881 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7M25 'BMRB Entry Tracking System' 30881 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30881 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34672199 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural Characterization of the PawL-Derived Peptide Family, an Ancient Subfamily of Orbitides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Nat. Prod.' _Citation.Journal_name_full 'Journal of natural products' _Citation.Journal_volume 84 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-6025 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2914 _Citation.Page_last 2922 _Citation.Year 2021 _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 C. Payne C. D. . . 30881 1 2 M. Fisher M. F. . . 30881 1 3 J. Mylne J. S. . . 30881 1 4 K. Rosengren K. J. . . 30881 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30881 _Assembly.ID 1 _Assembly.Name PLP-13 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30881 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30881 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TFGVVIAD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 820.930 _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 . THR . 30881 1 2 . PHE . 30881 1 3 . GLY . 30881 1 4 . VAL . 30881 1 5 . VAL . 30881 1 6 . ILE . 30881 1 7 . ALA . 30881 1 8 . ASP . 30881 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 . THR 1 1 30881 1 . PHE 2 2 30881 1 . GLY 3 3 30881 1 . VAL 4 4 30881 1 . VAL 5 5 30881 1 . ILE 6 6 30881 1 . ALA 7 7 30881 1 . ASP 8 8 30881 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30881 _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 . 76276 organism . 'Senecio vulgaris' 'Senecio vulgaris' . . Eukaryota Viridiplantae Senecio vulgaris . . . . . . . . . . . . . 30881 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30881 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30881 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30881 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '4 mg/mL PLP-13, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PLP-13 'natural abundance' . . 1 $entity_1 . . 4 . . mg/mL . . . . 30881 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 30881 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30881 1 pH 3.5 . pH 30881 1 pressure 1 . atm 30881 1 temperature 288 . K 30881 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 30881 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30881 2 pH 3.5 . pH 30881 2 pressure 1 . atm 30881 2 temperature 293 . K 30881 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 30881 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30881 3 pH 3.5 . pH 30881 3 pressure 1 . atm 30881 3 temperature 293 . K 30881 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 30881 _Sample_condition_list.ID 4 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30881 4 pH 3.5 . pH 30881 4 pressure 1 . atm 30881 4 temperature 293 . K 30881 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 30881 _Sample_condition_list.ID 5 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30881 5 pH 3.5 . pH 30881 5 pressure 1 . atm 30881 5 temperature 293 . K 30881 5 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30881 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30881 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30881 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30881 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30881 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30881 2 'peak picking' . 30881 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30881 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30881 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30881 3 'structure calculation' . 30881 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30881 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30881 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30881 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 30881 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30881 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 900 . . . 30881 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30881 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30881 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30881 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30881 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30881 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30881 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30881 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30881 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30881 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 30881 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.769 internal indirect 0.251449530 . . . . . 30881 1 H 1 water protons . . . . ppm 4.769 internal direct 1.0 . . . . . 30881 1 N 15 water protons . . . . ppm 4.769 internal indirect 0.101329118 . . . . . 30881 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 30881 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30881 1 2 '2D 1H-1H NOESY' . . . 30881 1 3 '2D 1H-13C HSQC' . . . 30881 1 4 '2D 1H-15N HSQC' . . . 30881 1 5 '2D 1H-1H TOCSY' . . . 30881 1 6 '2D 1H-1H TOCSY' . . . 30881 1 7 '2D 1H-1H TOCSY' . . . 30881 1 8 '2D 1H-1H TOCSY' . . . 30881 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 THR H H 1 7.742 0.000 . . . . . A A 1 THR H1 . 30881 1 2 . 1 . 1 1 1 THR HA H 1 4.377 0.000 . . . . . A A 1 THR HA . 30881 1 3 . 1 . 1 1 1 THR HB H 1 4.141 0.002 . . . . . A A 1 THR HB . 30881 1 4 . 1 . 1 1 1 THR HG21 H 1 1.053 0.002 . . . . . A A 1 THR HG21 . 30881 1 5 . 1 . 1 1 1 THR HG22 H 1 1.053 0.002 . . . . . A A 1 THR HG22 . 30881 1 6 . 1 . 1 1 1 THR HG23 H 1 1.053 0.002 . . . . . A A 1 THR HG23 . 30881 1 7 . 1 . 1 1 1 THR CA C 13 61.380 0.000 . . . . . A A 1 THR CA . 30881 1 8 . 1 . 1 1 1 THR CB C 13 70.413 0.000 . . . . . A A 1 THR CB . 30881 1 9 . 1 . 1 1 1 THR CG2 C 13 21.073 0.000 . . . . . A A 1 THR CG2 . 30881 1 10 . 1 . 1 1 1 THR N N 15 110.490 0.000 . . . . . A A 1 THR N . 30881 1 11 . 1 . 1 2 2 PHE H H 1 8.302 0.000 . . . . . A A 2 PHE H . 30881 1 12 . 1 . 1 2 2 PHE HA H 1 4.442 0.000 . . . . . A A 2 PHE HA . 30881 1 13 . 1 . 1 2 2 PHE HB2 H 1 3.100 0.000 . . . . . A A 2 PHE HB2 . 30881 1 14 . 1 . 1 2 2 PHE HB3 H 1 3.100 0.000 . . . . . A A 2 PHE HB3 . 30881 1 15 . 1 . 1 2 2 PHE HD1 H 1 7.249 0.000 . . . . . A A 2 PHE HD1 . 30881 1 16 . 1 . 1 2 2 PHE HD2 H 1 7.249 0.000 . . . . . A A 2 PHE HD2 . 30881 1 17 . 1 . 1 2 2 PHE CA C 13 58.913 0.000 . . . . . A A 2 PHE CA . 30881 1 18 . 1 . 1 2 2 PHE CB C 13 38.707 0.000 . . . . . A A 2 PHE CB . 30881 1 19 . 1 . 1 2 2 PHE N N 15 121.089 0.000 . . . . . A A 2 PHE N . 30881 1 20 . 1 . 1 3 3 GLY H H 1 8.278 0.000 . . . . . A A 3 GLY H . 30881 1 21 . 1 . 1 3 3 GLY HA2 H 1 3.754 0.002 . . . . . A A 3 GLY HA2 . 30881 1 22 . 1 . 1 3 3 GLY CA C 13 45.021 0.000 . . . . . A A 3 GLY CA . 30881 1 23 . 1 . 1 3 3 GLY N N 15 110.710 0.000 . . . . . A A 3 GLY N . 30881 1 24 . 1 . 1 4 4 VAL H H 1 7.909 0.000 . . . . . A A 4 VAL H . 30881 1 25 . 1 . 1 4 4 VAL HA H 1 4.227 0.000 . . . . . A A 4 VAL HA . 30881 1 26 . 1 . 1 4 4 VAL HB H 1 2.210 0.002 . . . . . A A 4 VAL HB . 30881 1 27 . 1 . 1 4 4 VAL HG11 H 1 0.911 0.003 . . . . . A A 4 VAL HG11 . 30881 1 28 . 1 . 1 4 4 VAL HG12 H 1 0.911 0.003 . . . . . A A 4 VAL HG12 . 30881 1 29 . 1 . 1 4 4 VAL HG13 H 1 0.911 0.003 . . . . . A A 4 VAL HG13 . 30881 1 30 . 1 . 1 4 4 VAL HG21 H 1 0.838 0.005 . . . . . A A 4 VAL HG21 . 30881 1 31 . 1 . 1 4 4 VAL HG22 H 1 0.838 0.005 . . . . . A A 4 VAL HG22 . 30881 1 32 . 1 . 1 4 4 VAL HG23 H 1 0.838 0.005 . . . . . A A 4 VAL HG23 . 30881 1 33 . 1 . 1 4 4 VAL CA C 13 61.732 0.000 . . . . . A A 4 VAL CA . 30881 1 34 . 1 . 1 4 4 VAL CB C 13 32.219 0.000 . . . . . A A 4 VAL CB . 30881 1 35 . 1 . 1 4 4 VAL CG1 C 13 21.799 0.000 . . . . . A A 4 VAL CG1 . 30881 1 36 . 1 . 1 4 4 VAL CG2 C 13 19.720 0.000 . . . . . A A 4 VAL CG2 . 30881 1 37 . 1 . 1 4 4 VAL N N 15 118.100 0.000 . . . . . A A 4 VAL N . 30881 1 38 . 1 . 1 5 5 VAL H H 1 8.190 0.000 . . . . . A A 5 VAL H . 30881 1 39 . 1 . 1 5 5 VAL HA H 1 3.975 0.001 . . . . . A A 5 VAL HA . 30881 1 40 . 1 . 1 5 5 VAL HB H 1 2.088 0.003 . . . . . A A 5 VAL HB . 30881 1 41 . 1 . 1 5 5 VAL HG11 H 1 0.963 0.000 . . . . . A A 5 VAL HG11 . 30881 1 42 . 1 . 1 5 5 VAL HG12 H 1 0.963 0.000 . . . . . A A 5 VAL HG12 . 30881 1 43 . 1 . 1 5 5 VAL HG13 H 1 0.963 0.000 . . . . . A A 5 VAL HG13 . 30881 1 44 . 1 . 1 5 5 VAL HG21 H 1 0.963 0.000 . . . . . A A 5 VAL HG21 . 30881 1 45 . 1 . 1 5 5 VAL HG22 H 1 0.963 0.000 . . . . . A A 5 VAL HG22 . 30881 1 46 . 1 . 1 5 5 VAL HG23 H 1 0.963 0.000 . . . . . A A 5 VAL HG23 . 30881 1 47 . 1 . 1 5 5 VAL CA C 13 64.518 0.000 . . . . . A A 5 VAL CA . 30881 1 48 . 1 . 1 5 5 VAL CB C 13 31.944 0.000 . . . . . A A 5 VAL CB . 30881 1 49 . 1 . 1 5 5 VAL CG1 C 13 20.972 0.000 . . . . . A A 5 VAL CG1 . 30881 1 50 . 1 . 1 5 5 VAL N N 15 123.528 0.000 . . . . . A A 5 VAL N . 30881 1 51 . 1 . 1 6 6 ILE H H 1 8.042 0.000 . . . . . A A 6 ILE H . 30881 1 52 . 1 . 1 6 6 ILE HA H 1 4.033 0.006 . . . . . A A 6 ILE HA . 30881 1 53 . 1 . 1 6 6 ILE HB H 1 1.875 0.006 . . . . . A A 6 ILE HB . 30881 1 54 . 1 . 1 6 6 ILE HG12 H 1 1.436 0.000 . . . . . A A 6 ILE HG12 . 30881 1 55 . 1 . 1 6 6 ILE HG13 H 1 1.210 0.000 . . . . . A A 6 ILE HG13 . 30881 1 56 . 1 . 1 6 6 ILE HG21 H 1 0.910 0.000 . . . . . A A 6 ILE HG21 . 30881 1 57 . 1 . 1 6 6 ILE HG22 H 1 0.910 0.000 . . . . . A A 6 ILE HG22 . 30881 1 58 . 1 . 1 6 6 ILE HG23 H 1 0.910 0.000 . . . . . A A 6 ILE HG23 . 30881 1 59 . 1 . 1 6 6 ILE HD11 H 1 0.852 0.000 . . . . . A A 6 ILE HD11 . 30881 1 60 . 1 . 1 6 6 ILE HD12 H 1 0.852 0.000 . . . . . A A 6 ILE HD12 . 30881 1 61 . 1 . 1 6 6 ILE HD13 H 1 0.852 0.000 . . . . . A A 6 ILE HD13 . 30881 1 62 . 1 . 1 6 6 ILE CA C 13 62.403 0.000 . . . . . A A 6 ILE CA . 30881 1 63 . 1 . 1 6 6 ILE CB C 13 37.930 0.000 . . . . . A A 6 ILE CB . 30881 1 64 . 1 . 1 6 6 ILE CG1 C 13 27.560 0.000 . . . . . A A 6 ILE CG1 . 30881 1 65 . 1 . 1 6 6 ILE CG2 C 13 17.415 0.000 . . . . . A A 6 ILE CG2 . 30881 1 66 . 1 . 1 6 6 ILE CD1 C 13 13.057 0.000 . . . . . A A 6 ILE CD1 . 30881 1 67 . 1 . 1 6 6 ILE N N 15 119.567 0.000 . . . . . A A 6 ILE N . 30881 1 68 . 1 . 1 7 7 ALA H H 1 7.781 0.001 . . . . . A A 7 ALA H . 30881 1 69 . 1 . 1 7 7 ALA HA H 1 4.323 0.000 . . . . . A A 7 ALA HA . 30881 1 70 . 1 . 1 7 7 ALA HB1 H 1 1.365 0.002 . . . . . A A 7 ALA HB1 . 30881 1 71 . 1 . 1 7 7 ALA HB2 H 1 1.365 0.002 . . . . . A A 7 ALA HB2 . 30881 1 72 . 1 . 1 7 7 ALA HB3 H 1 1.365 0.002 . . . . . A A 7 ALA HB3 . 30881 1 73 . 1 . 1 7 7 ALA CA C 13 52.184 0.000 . . . . . A A 7 ALA CA . 30881 1 74 . 1 . 1 7 7 ALA CB C 13 18.843 0.000 . . . . . A A 7 ALA CB . 30881 1 75 . 1 . 1 7 7 ALA N N 15 123.932 0.000 . . . . . A A 7 ALA N . 30881 1 76 . 1 . 1 8 8 ASP H H 1 8.269 0.000 . . . . . A A 8 ASP H . 30881 1 77 . 1 . 1 8 8 ASP HA H 1 4.558 0.000 . . . . . A A 8 ASP HA . 30881 1 78 . 1 . 1 8 8 ASP HB2 H 1 3.069 0.001 . . . . . A A 8 ASP HB2 . 30881 1 79 . 1 . 1 8 8 ASP HB3 H 1 2.859 0.002 . . . . . A A 8 ASP HB3 . 30881 1 80 . 1 . 1 8 8 ASP CA C 13 53.562 0.000 . . . . . A A 8 ASP CA . 30881 1 81 . 1 . 1 8 8 ASP CB C 13 37.266 0.000 . . . . . A A 8 ASP CB . 30881 1 stop_ save_