data_30229 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30229 _Entry.Title ; Solution NMR Structure of Lasso Peptide Acinetodin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-12 _Entry.Accession_date 2017-01-12 _Entry.Last_release_date 2017-01-20 _Entry.Original_release_date 2017-01-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 L. Bushin L. B. . . 30229 2 M. Metelev M. . . . 30229 3 K. Severinov K. . . . 30229 4 M. Seyedsayamdost M. R. . . 30229 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30229 'STRUCTURE FROM CYANA 2.1' . 30229 'lasso peptide RNAP inhibitor' . 30229 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30229 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 114 30229 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 . . 2017-04-20 2017-01-12 update BMRB 'update entry citation' 30229 1 . . 2017-02-02 2017-01-12 original author 'original release' 30229 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5UI6 'BMRB Entry Tracking System' 30229 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30229 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acschembio.6b01154 _Citation.PubMed_ID 28106375 _Citation.Full_citation . _Citation.Title ; Acinetodin and Klebsidin, RNA Polymerase Targeting Lasso Peptides Produced by Human Isolates of Acinetobacter gyllenbergii and Klebsiella pneumoniae. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _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 814 _Citation.Page_last 824 _Citation.Year 2017 _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 M. Metelev M. . . . 30229 1 2 A. Arseniev A. . . . 30229 1 3 L. Bushin L. B. . . 30229 1 4 K. Kuznedelov K. . . . 30229 1 5 T. Artamonova T. . . . 30229 1 6 R. Kondratenko R. . . . 30229 1 7 M. Khodorkovskii M. . . . 30229 1 8 M. Seyedsayamdost M. R. . . 30229 1 9 K. Severinov K. . . . 30229 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30229 _Assembly.ID 1 _Assembly.Name Acinetodin _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 entity_1 1 $entity_1 A A yes . . . . . . 30229 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30229 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Acinetodin _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 ; GGKGPIFETWVTEGNYYG ; _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 33-50' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1976.127 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'lasso fold' _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 1 GLY . 30229 1 2 2 GLY . 30229 1 3 3 LYS . 30229 1 4 4 GLY . 30229 1 5 5 PRO . 30229 1 6 6 ILE . 30229 1 7 7 PHE . 30229 1 8 8 GLU . 30229 1 9 9 THR . 30229 1 10 10 TRP . 30229 1 11 11 VAL . 30229 1 12 12 THR . 30229 1 13 13 GLU . 30229 1 14 14 GLY . 30229 1 15 15 ASN . 30229 1 16 16 TYR . 30229 1 17 17 TYR . 30229 1 18 18 GLY . 30229 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 30229 1 . GLY 2 2 30229 1 . LYS 3 3 30229 1 . GLY 4 4 30229 1 . PRO 5 5 30229 1 . ILE 6 6 30229 1 . PHE 7 7 30229 1 . GLU 8 8 30229 1 . THR 9 9 30229 1 . TRP 10 10 30229 1 . VAL 11 11 30229 1 . THR 12 12 30229 1 . GLU 13 13 30229 1 . GLY 14 14 30229 1 . ASN 15 15 30229 1 . TYR 16 16 30229 1 . TYR 17 17 30229 1 . GLY 18 18 30229 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 30229 _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 . 1217657 . . 'Acinetobacter gyllenbergii CIP 110306T' g-proteobacteria . . Bacteria . Acinetobacter gyllenbergii . . . . . . . . . . . . . 30229 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 30229 _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 BW25113' . . . . . . . . . . . . . . . 30229 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30229 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mg/mL NA Acinetodin, 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 Acinetodin NA 1 $assembly 1 $entity_1 . . 10 . . mg/mL . . . . 30229 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30229 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30229 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 30229 _Sample_condition_list.ID 1 _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 pH 7 . pH 30229 1 pressure 1 . atm 30229 1 temperature 283 . K 30229 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30229 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30229 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30229 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30229 _Software.ID 2 _Software.Name MestReNova _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Mestrelab . . 30229 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30229 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 30229 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30229 _NMR_spectrometer_list.ID 1 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 AvanceIII . 800 . . . 30229 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 30229 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30229 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30229 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30229 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30229 1 5 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30229 1 6 '1D 1H' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30229 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 30229 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30229 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30229 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 30229 _Assigned_chem_shift_list.ID 1 _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 COSY' . . . 30229 1 2 '2D 1H-1H TOCSY' . . . 30229 1 3 '2D 1H-1H NOESY' . . . 30229 1 4 '2D 1H-13C HSQC' . . . 30229 1 5 '2D 1H-13C HMBC' . . . 30229 1 6 '1D 1H' . . . 30229 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 GLY HA2 H 1 3.870 0.010 . . . . . A 1 GLY HA2 . 30229 1 2 . 1 1 1 1 GLY HA3 H 1 3.470 0.010 . . . . . A 1 GLY HA3 . 30229 1 3 . 1 1 1 1 GLY H H 1 7.420 0.020 . . . . . A 1 GLY H . 30229 1 4 . 1 1 2 2 GLY H H 1 9.120 0.010 . . . . . A 2 GLY H . 30229 1 5 . 1 1 2 2 GLY HA2 H 1 4.120 0.010 . . . . . A 2 GLY HA2 . 30229 1 6 . 1 1 2 2 GLY HA3 H 1 3.550 0.010 . . . . . A 2 GLY HA3 . 30229 1 7 . 1 1 3 3 LYS H H 1 8.360 0.010 . . . . . A 3 LYS H . 30229 1 8 . 1 1 3 3 LYS HA H 1 4.530 0.010 . . . . . A 3 LYS HA . 30229 1 9 . 1 1 3 3 LYS HB2 H 1 1.430 0.010 . . . . . A 3 LYS HB2 . 30229 1 10 . 1 1 3 3 LYS HB3 H 1 1.490 0.010 . . . . . A 3 LYS HB3 . 30229 1 11 . 1 1 3 3 LYS HG2 H 1 1.140 0.010 . . . . . A 3 LYS HG2 . 30229 1 12 . 1 1 3 3 LYS HG3 H 1 1.210 0.010 . . . . . A 3 LYS HG3 . 30229 1 13 . 1 1 3 3 LYS HD2 H 1 1.370 0.010 . . . . . A 3 LYS HD2 . 30229 1 14 . 1 1 3 3 LYS HD3 H 1 1.420 0.010 . . . . . A 3 LYS HD3 . 30229 1 15 . 1 1 3 3 LYS HE2 H 1 2.720 0.010 . . . . . A 3 LYS HE2 . 30229 1 16 . 1 1 3 3 LYS HE3 H 1 2.720 0.010 . . . . . A 3 LYS HE3 . 30229 1 17 . 1 1 3 3 LYS HZ1 H 1 7.310 0.010 . . . . . A 3 LYS HZ1 . 30229 1 18 . 1 1 3 3 LYS HZ2 H 1 7.310 0.010 . . . . . A 3 LYS HZ2 . 30229 1 19 . 1 1 3 3 LYS HZ3 H 1 7.310 0.010 . . . . . A 3 LYS HZ3 . 30229 1 20 . 1 1 4 4 GLY H H 1 7.820 0.010 . . . . . A 4 GLY H . 30229 1 21 . 1 1 4 4 GLY HA2 H 1 3.340 0.010 . . . . . A 4 GLY HA2 . 30229 1 22 . 1 1 4 4 GLY HA3 H 1 4.000 0.010 . . . . . A 4 GLY HA3 . 30229 1 23 . 1 1 5 5 PRO HA H 1 4.200 0.010 . . . . . A 5 PRO HA . 30229 1 24 . 1 1 5 5 PRO HB2 H 1 1.730 0.010 . . . . . A 5 PRO HB2 . 30229 1 25 . 1 1 5 5 PRO HB3 H 1 1.940 0.010 . . . . . A 5 PRO HB3 . 30229 1 26 . 1 1 5 5 PRO HG2 H 1 1.740 0.010 . . . . . A 5 PRO HG2 . 30229 1 27 . 1 1 5 5 PRO HD2 H 1 3.400 0.010 . . . . . A 5 PRO HD2 . 30229 1 28 . 1 1 5 5 PRO HD3 H 1 3.050 0.010 . . . . . A 5 PRO HD3 . 30229 1 29 . 1 1 6 6 ILE H H 1 8.160 0.010 . . . . . A 6 ILE H . 30229 1 30 . 1 1 6 6 ILE HA H 1 4.200 0.010 . . . . . A 6 ILE HA . 30229 1 31 . 1 1 6 6 ILE HB H 1 1.160 0.010 . . . . . A 6 ILE HB . 30229 1 32 . 1 1 6 6 ILE HG12 H 1 1.110 0.010 . . . . . A 6 ILE HG12 . 30229 1 33 . 1 1 6 6 ILE HG13 H 1 0.790 0.010 . . . . . A 6 ILE HG13 . 30229 1 34 . 1 1 6 6 ILE HG21 H 1 0.810 0.010 . . . . . A 6 ILE HG21 . 30229 1 35 . 1 1 6 6 ILE HG22 H 1 0.810 0.010 . . . . . A 6 ILE HG22 . 30229 1 36 . 1 1 6 6 ILE HG23 H 1 0.810 0.010 . . . . . A 6 ILE HG23 . 30229 1 37 . 1 1 6 6 ILE HD11 H 1 0.480 0.010 . . . . . A 6 ILE HD11 . 30229 1 38 . 1 1 6 6 ILE HD12 H 1 0.480 0.010 . . . . . A 6 ILE HD12 . 30229 1 39 . 1 1 6 6 ILE HD13 H 1 0.480 0.010 . . . . . A 6 ILE HD13 . 30229 1 40 . 1 1 7 7 PHE H H 1 8.630 0.010 . . . . . A 7 PHE H . 30229 1 41 . 1 1 7 7 PHE HA H 1 3.900 0.010 . . . . . A 7 PHE HA . 30229 1 42 . 1 1 7 7 PHE HB2 H 1 2.650 0.010 . . . . . A 7 PHE HB2 . 30229 1 43 . 1 1 7 7 PHE HB3 H 1 2.760 0.010 . . . . . A 7 PHE HB3 . 30229 1 44 . 1 1 7 7 PHE HD1 H 1 6.580 0.010 . . . . . A 7 PHE HD1 . 30229 1 45 . 1 1 7 7 PHE HD2 H 1 6.580 0.010 . . . . . A 7 PHE HD2 . 30229 1 46 . 1 1 7 7 PHE HE1 H 1 6.930 0.010 . . . . . A 7 PHE HE1 . 30229 1 47 . 1 1 7 7 PHE HE2 H 1 6.930 0.010 . . . . . A 7 PHE HE2 . 30229 1 48 . 1 1 7 7 PHE HZ H 1 6.960 0.010 . . . . . A 7 PHE HZ . 30229 1 49 . 1 1 8 8 GLU H H 1 7.850 0.010 . . . . . A 8 GLU H . 30229 1 50 . 1 1 8 8 GLU HB2 H 1 1.170 0.010 . . . . . A 8 GLU HB2 . 30229 1 51 . 1 1 8 8 GLU HG2 H 1 1.380 0.010 . . . . . A 8 GLU HG2 . 30229 1 52 . 1 1 8 8 GLU HG3 H 1 1.530 0.010 . . . . . A 8 GLU HG3 . 30229 1 53 . 1 1 9 9 THR HA H 1 3.625 0.010 . . . . . A 9 THR HA . 30229 1 54 . 1 1 9 9 THR HB H 1 3.980 0.010 . . . . . A 9 THR HB . 30229 1 55 . 1 1 9 9 THR HG21 H 1 1.070 0.010 . . . . . A 9 THR HG21 . 30229 1 56 . 1 1 9 9 THR HG22 H 1 1.070 0.010 . . . . . A 9 THR HG22 . 30229 1 57 . 1 1 9 9 THR HG23 H 1 1.070 0.010 . . . . . A 9 THR HG23 . 30229 1 58 . 1 1 10 10 TRP H H 1 7.120 0.010 . . . . . A 10 TRP H . 30229 1 59 . 1 1 10 10 TRP HA H 1 4.320 0.010 . . . . . A 10 TRP HA . 30229 1 60 . 1 1 10 10 TRP HB2 H 1 2.900 0.010 . . . . . A 10 TRP HB2 . 30229 1 61 . 1 1 10 10 TRP HB3 H 1 3.060 0.010 . . . . . A 10 TRP HB3 . 30229 1 62 . 1 1 10 10 TRP HD1 H 1 6.800 0.010 . . . . . A 10 TRP HD1 . 30229 1 63 . 1 1 10 10 TRP HE1 H 1 9.890 0.010 . . . . . A 10 TRP HE1 . 30229 1 64 . 1 1 10 10 TRP HE3 H 1 7.330 0.010 . . . . . A 10 TRP HE3 . 30229 1 65 . 1 1 10 10 TRP HZ2 H 1 6.850 0.010 . . . . . A 10 TRP HZ2 . 30229 1 66 . 1 1 10 10 TRP HZ3 H 1 6.760 0.010 . . . . . A 10 TRP HZ3 . 30229 1 67 . 1 1 10 10 TRP HH2 H 1 6.300 0.010 . . . . . A 10 TRP HH2 . 30229 1 68 . 1 1 11 11 VAL HA H 1 4.020 0.010 . . . . . A 11 VAL HA . 30229 1 69 . 1 1 11 11 VAL HB H 1 1.660 0.010 . . . . . A 11 VAL HB . 30229 1 70 . 1 1 11 11 VAL HG11 H 1 0.110 0.010 . . . . . A 11 VAL HG11 . 30229 1 71 . 1 1 11 11 VAL HG12 H 1 0.110 0.010 . . . . . A 11 VAL HG12 . 30229 1 72 . 1 1 11 11 VAL HG13 H 1 0.110 0.010 . . . . . A 11 VAL HG13 . 30229 1 73 . 1 1 11 11 VAL HG21 H 1 0.520 0.010 . . . . . A 11 VAL HG21 . 30229 1 74 . 1 1 11 11 VAL HG22 H 1 0.520 0.010 . . . . . A 11 VAL HG22 . 30229 1 75 . 1 1 11 11 VAL HG23 H 1 0.520 0.010 . . . . . A 11 VAL HG23 . 30229 1 76 . 1 1 12 12 THR H H 1 8.270 0.010 . . . . . A 12 THR H . 30229 1 77 . 1 1 12 12 THR HA H 1 3.610 0.010 . . . . . A 12 THR HA . 30229 1 78 . 1 1 12 12 THR HB H 1 3.840 0.010 . . . . . A 12 THR HB . 30229 1 79 . 1 1 12 12 THR HG21 H 1 0.970 0.010 . . . . . A 12 THR HG21 . 30229 1 80 . 1 1 12 12 THR HG22 H 1 0.970 0.010 . . . . . A 12 THR HG22 . 30229 1 81 . 1 1 12 12 THR HG23 H 1 0.970 0.010 . . . . . A 12 THR HG23 . 30229 1 82 . 1 1 13 13 GLU H H 1 7.770 0.010 . . . . . A 13 GLU H . 30229 1 83 . 1 1 13 13 GLU HA H 1 3.940 0.010 . . . . . A 13 GLU HA . 30229 1 84 . 1 1 13 13 GLU HB2 H 1 1.680 0.010 . . . . . A 13 GLU HB2 . 30229 1 85 . 1 1 13 13 GLU HB3 H 1 1.840 0.010 . . . . . A 13 GLU HB3 . 30229 1 86 . 1 1 13 13 GLU HG2 H 1 2.140 0.010 . . . . . A 13 GLU HG2 . 30229 1 87 . 1 1 13 13 GLU HG3 H 1 2.190 0.010 . . . . . A 13 GLU HG3 . 30229 1 88 . 1 1 14 14 GLY H H 1 7.360 0.010 . . . . . A 14 GLY H . 30229 1 89 . 1 1 14 14 GLY HA2 H 1 3.170 0.010 . . . . . A 14 GLY HA2 . 30229 1 90 . 1 1 14 14 GLY HA3 H 1 3.620 0.010 . . . . . A 14 GLY HA3 . 30229 1 91 . 1 1 15 15 ASN H H 1 8.015 0.010 . . . . . A 15 ASN H . 30229 1 92 . 1 1 15 15 ASN HA H 1 4.140 0.010 . . . . . A 15 ASN HA . 30229 1 93 . 1 1 15 15 ASN HB2 H 1 2.365 0.010 . . . . . A 15 ASN HB2 . 30229 1 94 . 1 1 15 15 ASN HB3 H 1 2.860 0.010 . . . . . A 15 ASN HB3 . 30229 1 95 . 1 1 15 15 ASN HD21 H 1 7.150 0.010 . . . . . A 15 ASN HD21 . 30229 1 96 . 1 1 16 16 TYR H H 1 7.840 0.010 . . . . . A 16 TYR H . 30229 1 97 . 1 1 16 16 TYR HA H 1 5.140 0.010 . . . . . A 16 TYR HA . 30229 1 98 . 1 1 16 16 TYR HB2 H 1 2.620 0.010 . . . . . A 16 TYR HB2 . 30229 1 99 . 1 1 16 16 TYR HB3 H 1 2.320 0.010 . . . . . A 16 TYR HB3 . 30229 1 100 . 1 1 16 16 TYR HD1 H 1 6.610 0.010 . . . . . A 16 TYR HD1 . 30229 1 101 . 1 1 16 16 TYR HD2 H 1 6.610 0.010 . . . . . A 16 TYR HD2 . 30229 1 102 . 1 1 16 16 TYR HE1 H 1 6.530 0.010 . . . . . A 16 TYR HE1 . 30229 1 103 . 1 1 16 16 TYR HE2 H 1 6.530 0.010 . . . . . A 16 TYR HE2 . 30229 1 104 . 1 1 17 17 TYR H H 1 9.440 0.010 . . . . . A 17 TYR H . 30229 1 105 . 1 1 17 17 TYR HA H 1 4.520 0.010 . . . . . A 17 TYR HA . 30229 1 106 . 1 1 17 17 TYR HB2 H 1 2.910 0.010 . . . . . A 17 TYR HB2 . 30229 1 107 . 1 1 17 17 TYR HB3 H 1 2.770 0.010 . . . . . A 17 TYR HB3 . 30229 1 108 . 1 1 17 17 TYR HD1 H 1 6.830 0.010 . . . . . A 17 TYR HD1 . 30229 1 109 . 1 1 17 17 TYR HD2 H 1 6.830 0.010 . . . . . A 17 TYR HD2 . 30229 1 110 . 1 1 17 17 TYR HE1 H 1 6.620 0.010 . . . . . A 17 TYR HE1 . 30229 1 111 . 1 1 17 17 TYR HE2 H 1 6.620 0.010 . . . . . A 17 TYR HE2 . 30229 1 112 . 1 1 18 18 GLY H H 1 7.750 0.010 . . . . . A 18 GLY H . 30229 1 113 . 1 1 18 18 GLY HA2 H 1 3.530 0.010 . . . . . A 18 GLY HA2 . 30229 1 114 . 1 1 18 18 GLY HA3 H 1 3.660 0.010 . . . . . A 18 GLY HA3 . 30229 1 stop_ save_