data_31036 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31036 _Entry.Title ; Aspartimidylated Graspetide Amycolimiditide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-08-04 _Entry.Accession_date 2022-08-04 _Entry.Last_release_date 2022-08-29 _Entry.Original_release_date 2022-08-29 _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 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 A. Link A. J. . . 31036 2 B. Choi B. . . . 31036 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RiPPs . 31036 'UNKNOWN FUNCTION' . 31036 aspartimide . 31036 graspetide . 31036 'omega ester containing peptides' . 31036 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31036 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 152 31036 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 . . 2023-02-24 2022-08-04 update BMRB 'update entry citation' 31036 1 . . 2022-11-09 2022-08-04 original author 'original release' 31036 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8DYM 'BMRB Entry Tracking System' 31036 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31036 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36394830 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Mechanistic Analysis of the Biosynthesis of the Aspartimidylated Graspetide Amycolimiditide ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 144 _Citation.Journal_issue 47 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 21628 _Citation.Page_last 21639 _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 Brian Choi B. . . . 31036 1 2 Hader Elashal H. E. . . 31036 1 3 Li Cao L. . . . 31036 1 4 'A James' Link A. J. . . 31036 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31036 _Assembly.ID 1 _Assembly.Name 'ATP-grasp target RiPP' _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 . . . . . . 31036 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31036 _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 ; HTDGQTNTVTDGGDGRYTNK DSDTDHRED ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3213.152 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Amycolimiditide common 31036 1 stop_ 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 . HIS . 31036 1 2 . THR . 31036 1 3 . ASP . 31036 1 4 . GLY . 31036 1 5 . GLN . 31036 1 6 . THR . 31036 1 7 . ASN . 31036 1 8 . THR . 31036 1 9 . VAL . 31036 1 10 . THR . 31036 1 11 . ASP . 31036 1 12 . GLY . 31036 1 13 . GLY . 31036 1 14 . ASP . 31036 1 15 . GLY . 31036 1 16 . ARG . 31036 1 17 . TYR . 31036 1 18 . THR . 31036 1 19 . ASN . 31036 1 20 . LYS . 31036 1 21 . ASP . 31036 1 22 . SER . 31036 1 23 . ASP . 31036 1 24 . THR . 31036 1 25 . ASP . 31036 1 26 . HIS . 31036 1 27 . ARG . 31036 1 28 . GLU . 31036 1 29 . ASP . 31036 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 . HIS 1 1 31036 1 . THR 2 2 31036 1 . ASP 3 3 31036 1 . GLY 4 4 31036 1 . GLN 5 5 31036 1 . THR 6 6 31036 1 . ASN 7 7 31036 1 . THR 8 8 31036 1 . VAL 9 9 31036 1 . THR 10 10 31036 1 . ASP 11 11 31036 1 . GLY 12 12 31036 1 . GLY 13 13 31036 1 . ASP 14 14 31036 1 . GLY 15 15 31036 1 . ARG 16 16 31036 1 . TYR 17 17 31036 1 . THR 18 18 31036 1 . ASN 19 19 31036 1 . LYS 20 20 31036 1 . ASP 21 21 31036 1 . SER 22 22 31036 1 . ASP 23 23 31036 1 . THR 24 24 31036 1 . ASP 25 25 31036 1 . HIS 26 26 31036 1 . ARG 27 27 31036 1 . GLU 28 28 31036 1 . ASP 29 29 31036 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 31036 _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 . 1128664 organism . 'Amycolatopsis cihanbeyliensis' 'Amycolatopsis cihanbeyliensis' . . Bacteria . Amycolatopsis cihanbeyliensis . . . . . . . . . . . FB471_2428 . 31036 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 31036 _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 BL21(DE3)' . 'amdABM, pQE80 backbone' 469008 . . BL21(DE3) . . plasmid . . pBC051 . . . 31036 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31036 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '3.8 mM amycolimiditide, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/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 amycolimiditide 'natural abundance' . . 1 $entity_1 . . 3.8 . . mM . . . . 31036 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 31036 _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 . M 31036 1 pH 7 . pH 31036 1 pressure 1 . atm 31036 1 temperature 293 . K 31036 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31036 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31036 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31036 1 'structure calculation' . 31036 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31036 _Software.ID 2 _Software.Type . _Software.Name 'MestreLab (Mnova / MestReNova / MestReC)' _Software.Version 14.2.0-26256 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Mestrelab Research' . . 31036 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31036 2 'peak picking' . 31036 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 31036 _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 800 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 31036 _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' . 800 . . . 31036 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 31036 _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 . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31036 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31036 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31036 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 31036 _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31036 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 31036 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 TOCSY' . . . 31036 1 2 '2D 1H-1H NOESY' . . . 31036 1 3 '2D 1H-13C HSQC' . . . 31036 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 HIS H H 1 7.345 0 . 1 . . . . A 1 HIS H1 . 31036 1 2 . 1 . 1 1 1 HIS HA H 1 4.507 0 . 1 . . . . A 1 HIS HA . 31036 1 3 . 1 . 1 1 1 HIS HB2 H 1 3.471 0 . 2 . . . . A 1 HIS HB2 . 31036 1 4 . 1 . 1 1 1 HIS HB3 H 1 3.373 0 . 2 . . . . A 1 HIS HB3 . 31036 1 5 . 1 . 1 2 2 THR H H 1 8.453 0 . 1 . . . . A 2 THR H . 31036 1 6 . 1 . 1 2 2 THR HA H 1 4.683 0 . 1 . . . . A 2 THR HA . 31036 1 7 . 1 . 1 2 2 THR HB H 1 5.280 0 . 1 . . . . A 2 THR HB . 31036 1 8 . 1 . 1 2 2 THR HG21 H 1 1.163 0 . 1 . . . . A 2 THR HG21 . 31036 1 9 . 1 . 1 2 2 THR HG22 H 1 1.163 0 . 1 . . . . A 2 THR HG22 . 31036 1 10 . 1 . 1 2 2 THR HG23 H 1 1.163 0 . 1 . . . . A 2 THR HG23 . 31036 1 11 . 1 . 1 3 3 ASP H H 1 8.850 0 . 1 . . . . A 3 ASP H . 31036 1 12 . 1 . 1 3 3 ASP HA H 1 4.996 0 . 1 . . . . A 3 ASP HA . 31036 1 13 . 1 . 1 3 3 ASP HB2 H 1 2.806 0 . 2 . . . . A 3 ASP HB2 . 31036 1 14 . 1 . 1 3 3 ASP HB3 H 1 2.649 0 . 2 . . . . A 3 ASP HB3 . 31036 1 15 . 1 . 1 4 4 GLY H H 1 8.374 0 . 1 . . . . A 4 GLY H . 31036 1 16 . 1 . 1 4 4 GLY HA2 H 1 4.233 0 . 2 . . . . A 4 GLY HA2 . 31036 1 17 . 1 . 1 4 4 GLY HA3 H 1 3.686 0 . 2 . . . . A 4 GLY HA3 . 31036 1 18 . 1 . 1 5 5 GLN H H 1 8.635 0 . 1 . . . . A 5 GLN H . 31036 1 19 . 1 . 1 5 5 GLN HA H 1 4.585 0 . 1 . . . . A 5 GLN HA . 31036 1 20 . 1 . 1 5 5 GLN HB2 H 1 1.984 0 . 1 . . . . A 5 GLN HB2 . 31036 1 21 . 1 . 1 5 5 GLN HB3 H 1 1.984 0 . 1 . . . . A 5 GLN HB3 . 31036 1 22 . 1 . 1 5 5 GLN HG2 H 1 2.258 0 . 1 . . . . A 5 GLN HG2 . 31036 1 23 . 1 . 1 5 5 GLN HG3 H 1 2.258 0 . 1 . . . . A 5 GLN HG3 . 31036 1 24 . 1 . 1 6 6 THR H H 1 8.092 0 . 1 . . . . A 6 THR H . 31036 1 25 . 1 . 1 6 6 THR HA H 1 4.664 0 . 1 . . . . A 6 THR HA . 31036 1 26 . 1 . 1 6 6 THR HB H 1 5.137 0 . 1 . . . . A 6 THR HB . 31036 1 27 . 1 . 1 6 6 THR HG21 H 1 0.928 0 . 1 . . . . A 6 THR HG21 . 31036 1 28 . 1 . 1 6 6 THR HG22 H 1 0.928 0 . 1 . . . . A 6 THR HG22 . 31036 1 29 . 1 . 1 6 6 THR HG23 H 1 0.928 0 . 1 . . . . A 6 THR HG23 . 31036 1 30 . 1 . 1 7 7 ASN H H 1 8.993 0 . 1 . . . . A 7 ASN H . 31036 1 31 . 1 . 1 7 7 ASN HA H 1 5.192 0 . 1 . . . . A 7 ASN HA . 31036 1 32 . 1 . 1 7 7 ASN HB2 H 1 2.728 0 . 2 . . . . A 7 ASN HB2 . 31036 1 33 . 1 . 1 7 7 ASN HB3 H 1 2.591 0 . 2 . . . . A 7 ASN HB3 . 31036 1 34 . 1 . 1 8 8 THR H H 1 8.120 0 . 1 . . . . A 8 THR H . 31036 1 35 . 1 . 1 8 8 THR HA H 1 4.742 0 . 1 . . . . A 8 THR HA . 31036 1 36 . 1 . 1 8 8 THR HB H 1 5.172 0 . 1 . . . . A 8 THR HB . 31036 1 37 . 1 . 1 8 8 THR HG21 H 1 0.850 0 . 1 . . . . A 8 THR HG21 . 31036 1 38 . 1 . 1 8 8 THR HG22 H 1 0.850 0 . 1 . . . . A 8 THR HG22 . 31036 1 39 . 1 . 1 8 8 THR HG23 H 1 0.850 0 . 1 . . . . A 8 THR HG23 . 31036 1 40 . 1 . 1 9 9 VAL H H 1 8.854 0 . 1 . . . . A 9 VAL H . 31036 1 41 . 1 . 1 9 9 VAL HA H 1 4.468 0 . 1 . . . . A 9 VAL HA . 31036 1 42 . 1 . 1 9 9 VAL HB H 1 1.848 0 . 1 . . . . A 9 VAL HB . 31036 1 43 . 1 . 1 9 9 VAL HG11 H 1 0.870 0 . 1 . . . . A 9 VAL HG11 . 31036 1 44 . 1 . 1 9 9 VAL HG12 H 1 0.870 0 . 1 . . . . A 9 VAL HG12 . 31036 1 45 . 1 . 1 9 9 VAL HG13 H 1 0.870 0 . 1 . . . . A 9 VAL HG13 . 31036 1 46 . 1 . 1 9 9 VAL HG21 H 1 0.870 0 . 1 . . . . A 9 VAL HG21 . 31036 1 47 . 1 . 1 9 9 VAL HG22 H 1 0.870 0 . 1 . . . . A 9 VAL HG22 . 31036 1 48 . 1 . 1 9 9 VAL HG23 H 1 0.870 0 . 1 . . . . A 9 VAL HG23 . 31036 1 49 . 1 . 1 10 10 THR H H 1 7.996 0 . 1 . . . . A 10 THR H . 31036 1 50 . 1 . 1 10 10 THR HA H 1 4.644 0 . 1 . . . . A 10 THR HA . 31036 1 51 . 1 . 1 10 10 THR HB H 1 5.236 0 . 1 . . . . A 10 THR HB . 31036 1 52 . 1 . 1 10 10 THR HG21 H 1 0.889 0 . 1 . . . . A 10 THR HG21 . 31036 1 53 . 1 . 1 10 10 THR HG22 H 1 0.889 0 . 1 . . . . A 10 THR HG22 . 31036 1 54 . 1 . 1 10 10 THR HG23 H 1 0.889 0 . 1 . . . . A 10 THR HG23 . 31036 1 55 . 1 . 1 11 11 ASP H H 1 8.873 0 . 1 . . . . A 11 ASP H . 31036 1 56 . 1 . 1 11 11 ASP HA H 1 4.664 0 . 1 . . . . A 11 ASP HA . 31036 1 57 . 1 . 1 11 11 ASP HB2 H 1 2.771 0 . 2 . . . . A 11 ASP HB2 . 31036 1 58 . 1 . 1 11 11 ASP HB3 H 1 2.757 0 . 2 . . . . A 11 ASP HB3 . 31036 1 59 . 1 . 1 12 12 GLY H H 1 8.178 0 . 1 . . . . A 12 GLY H . 31036 1 60 . 1 . 1 12 12 GLY HA2 H 1 3.901 0 . 2 . . . . A 12 GLY HA2 . 31036 1 61 . 1 . 1 12 12 GLY HA3 H 1 3.764 0 . 2 . . . . A 12 GLY HA3 . 31036 1 62 . 1 . 1 13 13 GLY H H 1 8.126 0 . 1 . . . . A 13 GLY H . 31036 1 63 . 1 . 1 13 13 GLY HA2 H 1 3.862 0 . 1 . . . . A 13 GLY HA2 . 31036 1 64 . 1 . 1 13 13 GLY HA3 H 1 3.862 0 . 1 . . . . A 13 GLY HA3 . 31036 1 65 . 1 . 1 14 14 ASP H H 1 8.572 0 . 1 . . . . A 14 ASP H . 31036 1 66 . 1 . 1 14 14 ASP HA H 1 4.583 0 . 1 . . . . A 14 ASP HA . 31036 1 67 . 1 . 1 14 14 ASP HB2 H 1 3.138 0 . 2 . . . . A 14 ASP HB2 . 31036 1 68 . 1 . 1 14 14 ASP HB3 H 1 2.747 0 . 2 . . . . A 14 ASP HB3 . 31036 1 69 . 1 . 1 15 15 GLY HA2 H 1 4.238 0 . 2 . . . . A 15 GLY HA2 . 31036 1 70 . 1 . 1 15 15 GLY HA3 H 1 4.205 0 . 2 . . . . A 15 GLY HA3 . 31036 1 71 . 1 . 1 16 16 ARG H H 1 8.436 0 . 1 . . . . A 16 ARG H . 31036 1 72 . 1 . 1 16 16 ARG HA H 1 4.018 0 . 1 . . . . A 16 ARG HA . 31036 1 73 . 1 . 1 16 16 ARG HB2 H 1 1.495 0 . 2 . . . . A 16 ARG HB2 . 31036 1 74 . 1 . 1 16 16 ARG HB3 H 1 1.451 0 . 2 . . . . A 16 ARG HB3 . 31036 1 75 . 1 . 1 16 16 ARG HG2 H 1 1.163 0 . 1 . . . . A 16 ARG HG2 . 31036 1 76 . 1 . 1 16 16 ARG HG3 H 1 1.163 0 . 1 . . . . A 16 ARG HG3 . 31036 1 77 . 1 . 1 16 16 ARG HD2 H 1 2.943 0 . 1 . . . . A 16 ARG HD2 . 31036 1 78 . 1 . 1 16 16 ARG HD3 H 1 2.943 0 . 1 . . . . A 16 ARG HD3 . 31036 1 79 . 1 . 1 16 16 ARG HE H 1 6.935 0 . 1 . . . . A 16 ARG HE . 31036 1 80 . 1 . 1 17 17 TYR H H 1 7.836 0 . 1 . . . . A 17 TYR H . 31036 1 81 . 1 . 1 17 17 TYR HA H 1 4.527 0 . 1 . . . . A 17 TYR HA . 31036 1 82 . 1 . 1 17 17 TYR HB2 H 1 3.119 0 . 2 . . . . A 17 TYR HB2 . 31036 1 83 . 1 . 1 17 17 TYR HB3 H 1 2.825 0 . 2 . . . . A 17 TYR HB3 . 31036 1 84 . 1 . 1 17 17 TYR HD1 H 1 7.042 0 . 1 . . . . A 17 TYR HD1 . 31036 1 85 . 1 . 1 17 17 TYR HD2 H 1 7.042 0 . 1 . . . . A 17 TYR HD2 . 31036 1 86 . 1 . 1 17 17 TYR HE1 H 1 6.737 0 . 1 . . . . A 17 TYR HE1 . 31036 1 87 . 1 . 1 17 17 TYR HE2 H 1 6.737 0 . 1 . . . . A 17 TYR HE2 . 31036 1 88 . 1 . 1 18 18 THR H H 1 7.597 0 . 1 . . . . A 18 THR H . 31036 1 89 . 1 . 1 18 18 THR HA H 1 4.214 0 . 1 . . . . A 18 THR HA . 31036 1 90 . 1 . 1 18 18 THR HB H 1 4.077 0 . 1 . . . . A 18 THR HB . 31036 1 91 . 1 . 1 18 18 THR HG21 H 1 1.026 0 . 1 . . . . A 18 THR HG21 . 31036 1 92 . 1 . 1 18 18 THR HG22 H 1 1.026 0 . 1 . . . . A 18 THR HG22 . 31036 1 93 . 1 . 1 18 18 THR HG23 H 1 1.026 0 . 1 . . . . A 18 THR HG23 . 31036 1 94 . 1 . 1 19 19 ASN H H 1 8.218 0 . 1 . . . . A 19 ASN H . 31036 1 95 . 1 . 1 19 19 ASN HA H 1 4.644 0 . 1 . . . . A 19 ASN HA . 31036 1 96 . 1 . 1 19 19 ASN HB2 H 1 2.720 0 . 2 . . . . A 19 ASN HB2 . 31036 1 97 . 1 . 1 19 19 ASN HB3 H 1 2.630 0 . 2 . . . . A 19 ASN HB3 . 31036 1 98 . 1 . 1 20 20 LYS H H 1 8.141 0 . 1 . . . . A 20 LYS H . 31036 1 99 . 1 . 1 20 20 LYS HA H 1 4.468 0 . 1 . . . . A 20 LYS HA . 31036 1 100 . 1 . 1 20 20 LYS HB2 H 1 1.652 0 . 1 . . . . A 20 LYS HB2 . 31036 1 101 . 1 . 1 20 20 LYS HB3 H 1 1.652 0 . 1 . . . . A 20 LYS HB3 . 31036 1 102 . 1 . 1 20 20 LYS HG2 H 1 1.359 0 . 1 . . . . A 20 LYS HG2 . 31036 1 103 . 1 . 1 20 20 LYS HG3 H 1 1.359 0 . 1 . . . . A 20 LYS HG3 . 31036 1 104 . 1 . 1 20 20 LYS HD2 H 1 1.574 0 . 2 . . . . A 20 LYS HD2 . 31036 1 105 . 1 . 1 20 20 LYS HD3 H 1 1.535 0 . 2 . . . . A 20 LYS HD3 . 31036 1 106 . 1 . 1 20 20 LYS HE2 H 1 1.828 0 . 1 . . . . A 20 LYS HE2 . 31036 1 107 . 1 . 1 20 20 LYS HE3 H 1 1.828 0 . 1 . . . . A 20 LYS HE3 . 31036 1 108 . 1 . 1 21 21 ASP H H 1 8.395 0 . 1 . . . . A 21 ASP H . 31036 1 109 . 1 . 1 21 21 ASP HA H 1 4.898 0 . 1 . . . . A 21 ASP HA . 31036 1 110 . 1 . 1 21 21 ASP HB2 H 1 3.256 0 . 2 . . . . A 21 ASP HB2 . 31036 1 111 . 1 . 1 21 21 ASP HB3 H 1 2.767 0 . 2 . . . . A 21 ASP HB3 . 31036 1 112 . 1 . 1 22 22 SER H H 1 8.640 0 . 1 . . . . A 22 SER H . 31036 1 113 . 1 . 1 22 22 SER HA H 1 5.250 0 . 1 . . . . A 22 SER HA . 31036 1 114 . 1 . 1 22 22 SER HB2 H 1 3.784 0 . 1 . . . . A 22 SER HB2 . 31036 1 115 . 1 . 1 22 22 SER HB3 H 1 3.784 0 . 1 . . . . A 22 SER HB3 . 31036 1 116 . 1 . 1 23 23 ASP H H 1 8.315 0 . 1 . . . . A 23 ASP H . 31036 1 117 . 1 . 1 23 23 ASP HA H 1 4.820 0 . 1 . . . . A 23 ASP HA . 31036 1 118 . 1 . 1 23 23 ASP HB2 H 1 3.197 0 . 2 . . . . A 23 ASP HB2 . 31036 1 119 . 1 . 1 23 23 ASP HB3 H 1 2.627 0 . 2 . . . . A 23 ASP HB3 . 31036 1 120 . 1 . 1 24 24 THR H H 1 8.534 0 . 1 . . . . A 24 THR H . 31036 1 121 . 1 . 1 24 24 THR HA H 1 5.113 0 . 1 . . . . A 24 THR HA . 31036 1 122 . 1 . 1 24 24 THR HB H 1 3.979 0 . 1 . . . . A 24 THR HB . 31036 1 123 . 1 . 1 24 24 THR HG21 H 1 1.124 0 . 1 . . . . A 24 THR HG21 . 31036 1 124 . 1 . 1 24 24 THR HG22 H 1 1.124 0 . 1 . . . . A 24 THR HG22 . 31036 1 125 . 1 . 1 24 24 THR HG23 H 1 1.124 0 . 1 . . . . A 24 THR HG23 . 31036 1 126 . 1 . 1 25 25 ASP H H 1 8.532 0 . 1 . . . . A 25 ASP H . 31036 1 127 . 1 . 1 25 25 ASP HA H 1 4.742 0 . 1 . . . . A 25 ASP HA . 31036 1 128 . 1 . 1 25 25 ASP HB2 H 1 3.175 0 . 2 . . . . A 25 ASP HB2 . 31036 1 129 . 1 . 1 25 25 ASP HB3 H 1 2.571 0 . 2 . . . . A 25 ASP HB3 . 31036 1 130 . 1 . 1 26 26 HIS H H 1 8.558 0 . 1 . . . . A 26 HIS H . 31036 1 131 . 1 . 1 26 26 HIS HA H 1 5.270 0 . 1 . . . . A 26 HIS HA . 31036 1 132 . 1 . 1 26 26 HIS HB2 H 1 3.164 0 . 2 . . . . A 26 HIS HB2 . 31036 1 133 . 1 . 1 26 26 HIS HB3 H 1 2.884 0 . 2 . . . . A 26 HIS HB3 . 31036 1 134 . 1 . 1 27 27 ARG H H 1 8.671 0 . 1 . . . . A 27 ARG H . 31036 1 135 . 1 . 1 27 27 ARG HA H 1 4.507 0 . 1 . . . . A 27 ARG HA . 31036 1 136 . 1 . 1 27 27 ARG HB2 H 1 1.476 0 . 1 . . . . A 27 ARG HB2 . 31036 1 137 . 1 . 1 27 27 ARG HB3 H 1 1.476 0 . 1 . . . . A 27 ARG HB3 . 31036 1 138 . 1 . 1 27 27 ARG HG2 H 1 1.261 0 . 2 . . . . A 27 ARG HG2 . 31036 1 139 . 1 . 1 27 27 ARG HG3 H 1 1.320 0 . 2 . . . . A 27 ARG HG3 . 31036 1 140 . 1 . 1 27 27 ARG HD2 H 1 3.001 0 . 1 . . . . A 27 ARG HD2 . 31036 1 141 . 1 . 1 27 27 ARG HD3 H 1 3.001 0 . 1 . . . . A 27 ARG HD3 . 31036 1 142 . 1 . 1 27 27 ARG HE H 1 7.013 0 . 1 . . . . A 27 ARG HE . 31036 1 143 . 1 . 1 28 28 GLU H H 1 8.580 0 . 1 . . . . A 28 GLU H . 31036 1 144 . 1 . 1 28 28 GLU HA H 1 4.585 0 . 1 . . . . A 28 GLU HA . 31036 1 145 . 1 . 1 28 28 GLU HB2 H 1 1.887 0 . 2 . . . . A 28 GLU HB2 . 31036 1 146 . 1 . 1 28 28 GLU HB3 H 1 1.945 0 . 2 . . . . A 28 GLU HB3 . 31036 1 147 . 1 . 1 28 28 GLU HG2 H 1 2.395 0 . 1 . . . . A 28 GLU HG2 . 31036 1 148 . 1 . 1 28 28 GLU HG3 H 1 2.395 0 . 1 . . . . A 28 GLU HG3 . 31036 1 149 . 1 . 1 29 29 ASP H H 1 8.293 0 . 1 . . . . A 29 ASP H . 31036 1 150 . 1 . 1 29 29 ASP HA H 1 4.527 0 . 1 . . . . A 29 ASP HA . 31036 1 151 . 1 . 1 29 29 ASP HB2 H 1 3.119 0 . 2 . . . . A 29 ASP HB2 . 31036 1 152 . 1 . 1 29 29 ASP HB3 H 1 2.610 0 . 2 . . . . A 29 ASP HB3 . 31036 1 stop_ save_