data_31284 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31284 _Entry.Title ; Gelatinamin A: a figure-of-eight lasso peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-11-18 _Entry.Accession_date 2025-11-18 _Entry.Last_release_date 2026-01-20 _Entry.Original_release_date 2026-01-20 _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 T. Johnson T. G. . . 31284 2 A. Zhu A. . . . 31284 3 T. Svenningsen T. . . . 31284 4 A. Merrild A. . . . 31284 5 F. Wang F. . . . 31284 6 F. Andersen F. D. . . 31284 7 R. Iwase R. . . . 31284 8 T. Viennet T. . . . 31284 9 M. Larsen M. K. . . 31284 10 A. Link A. J. . . 31284 11 T. Torring T. . . . 31284 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIBIOTIC . 31284 Antimycobacterial . 31284 'Lasso peptide' . 31284 'Mechanically Interlocked Peptide' . 31284 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31284 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 54 31284 '15N chemical shifts' 15 31284 '1H chemical shifts' 131 31284 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-05-30 . original BMRB . 31284 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9Z8J 'BMRB Entry Tracking System' 31284 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31284 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Gelatinamin A: a figure-of-eight lasso peptide ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 T. Svenningsen T. . . . 31284 1 2 A. Merrild A. . . . 31284 1 3 F. Wang F. . . . 31284 1 4 F. Andersen F. D. . . 31284 1 5 T. Johnson T. G. . . 31284 1 6 A. Zhu A. . . . 31284 1 7 R. Iwase R. . . . 31284 1 8 T. Viennet T. . . . 31284 1 9 M. Larsen M. K. . . 31284 1 10 A. Link A. J. . . 31284 1 11 T. Torring T. . . . 31284 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31284 _Assembly.ID 1 _Assembly.Name 'Gelatinamin A' _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 . . . . . . 31284 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31284 _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 ; AKKSKPGDGKHGRGVKK ; _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1786.131 _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 . ALA . 31284 1 2 . LYS . 31284 1 3 . LYS . 31284 1 4 . SER . 31284 1 5 . LYS . 31284 1 6 . PRO . 31284 1 7 . GLY . 31284 1 8 . ASP . 31284 1 9 . GLY . 31284 1 10 . LYS . 31284 1 11 . HIS . 31284 1 12 . GLY . 31284 1 13 . ARG . 31284 1 14 . GLY . 31284 1 15 . VAL . 31284 1 16 . LYS . 31284 1 17 . LYS . 31284 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 . ALA 1 1 31284 1 . LYS 2 2 31284 1 . LYS 3 3 31284 1 . SER 4 4 31284 1 . LYS 5 5 31284 1 . PRO 6 6 31284 1 . GLY 7 7 31284 1 . ASP 8 8 31284 1 . GLY 9 9 31284 1 . LYS 10 10 31284 1 . HIS 11 11 31284 1 . GLY 12 12 31284 1 . ARG 13 13 31284 1 . GLY 14 14 31284 1 . VAL 15 15 31284 1 . LYS 16 16 31284 1 . LYS 17 17 31284 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 31284 _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 . 1655277 organism . 'Brevibacillus gelatini' 'Brevibacillus gelatini' . . Bacteria . Brevibacillus gelatini PDF4 . . . . . . . . . . . . 31284 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 31284 _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 . 'purified from the natural source' . . . . . . . . . . . . . . . . 31284 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31284 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mg/mL Gelatinamin A, 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 'Gelatinamin A' 'natural abundance' 1 $assembly 1 $entity_1 . . 10 . . mg/mL . . . . 31284 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 31284 _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' 0.1 . M 31284 1 pH 7 . pH 31284 1 pressure 1 . atm 31284 1 temperature 298 . K 31284 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31284 _Software.ID 1 _Software.Type . _Software.Name 'MestreLab (Mnova / MestReNova / MestReC)' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID MestreLab . . 31284 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31284 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31284 _Software.ID 2 _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' . . 31284 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31284 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 31284 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with a cryogenically cooled triple resonance probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 31284 _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' . 950 . . . 31284 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 31284 _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 '1H NMR with water suppression' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31284 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31284 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31284 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31284 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31284 1 6 '3D 1H-13C HSQC-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31284 1 7 '3D 1H-15N HSQC-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31284 1 8 '3D 1H-13C HSQC-NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31284 1 9 '3D 1H-15N HSQC-NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31284 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 31284 _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 2 'Deuterium Oxide' protons . . . . ppm 4.8 internal direct 1.0 . . . . . 31284 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 31284 _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 0.01 _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 '1H NMR with water suppression' . . . 31284 1 2 '2D 1H-1H TOCSY' . . . 31284 1 3 '2D 1H-1H NOESY' . . . 31284 1 4 '2D 1H-15N HSQC' . . . 31284 1 5 '2D 1H-13C HSQC' . . . 31284 1 6 '3D 1H-13C HSQC-TOCSY' . . . 31284 1 7 '3D 1H-15N HSQC-TOCSY' . . . 31284 1 8 '3D 1H-13C HSQC-NOESY' . . . 31284 1 9 '3D 1H-15N HSQC-NOESY' . . . 31284 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 ALA H H 1 8.17 0.05 . 1 . . . . . 1 ALA H . 31284 1 2 . 1 . 1 1 1 ALA HA H 1 4.30 0.05 . 1 . . . . . 1 ALA HA . 31284 1 3 . 1 . 1 1 1 ALA HB1 H 1 1.23 0.05 . 1 . . . . . 1 ALA HB . 31284 1 4 . 1 . 1 1 1 ALA HB2 H 1 1.23 0.05 . 1 . . . . . 1 ALA HB . 31284 1 5 . 1 . 1 1 1 ALA HB3 H 1 1.23 0.05 . 1 . . . . . 1 ALA HB . 31284 1 6 . 1 . 1 1 1 ALA CA C 13 51.3 0.5 . 1 . . . . . 1 ALA CA . 31284 1 7 . 1 . 1 1 1 ALA CB C 13 21.1 0.5 . 1 . . . . . 1 ALA CB . 31284 1 8 . 1 . 1 1 1 ALA N N 15 122.3 0.3 . 1 . . . . . 1 ALA N . 31284 1 9 . 1 . 1 2 2 LYS H H 1 9.38 0.05 . 1 . . . . . 2 LYS H . 31284 1 10 . 1 . 1 2 2 LYS HA H 1 4.45 0.05 . 1 . . . . . 2 LYS HA . 31284 1 11 . 1 . 1 2 2 LYS HB2 H 1 1.82 0.05 . 1 . . . . . 2 LYS HB2 . 31284 1 12 . 1 . 1 2 2 LYS HB3 H 1 1.74 0.05 . 1 . . . . . 2 LYS HB3 . 31284 1 13 . 1 . 1 2 2 LYS HG2 H 1 1.32 0.05 . 1 . . . . . 2 LYS HG2 . 31284 1 14 . 1 . 1 2 2 LYS HG3 H 1 1.22 0.05 . 1 . . . . . 2 LYS HG3 . 31284 1 15 . 1 . 1 2 2 LYS HD2 H 1 1.35 0.05 . 1 . . . . . 2 LYS HD2 . 31284 1 16 . 1 . 1 2 2 LYS HD3 H 1 1.17 0.05 . 1 . . . . . 2 LYS HD3 . 31284 1 17 . 1 . 1 2 2 LYS HE2 H 1 3.44 0.05 . 1 . . . . . 2 LYS HE2 . 31284 1 18 . 1 . 1 2 2 LYS HE3 H 1 2.98 0.05 . 1 . . . . . 2 LYS HE3 . 31284 1 19 . 1 . 1 2 2 LYS HZ1 H 1 7.59 0.05 . 1 . . . . . 2 LYS QZ . 31284 1 20 . 1 . 1 2 2 LYS HZ2 H 1 7.59 0.05 . 1 . . . . . 2 LYS QZ . 31284 1 21 . 1 . 1 2 2 LYS HZ3 H 1 7.59 0.05 . 1 . . . . . 2 LYS QZ . 31284 1 22 . 1 . 1 2 2 LYS CA C 13 57.1 0.5 . 1 . . . . . 2 LYS CA . 31284 1 23 . 1 . 1 2 2 LYS CB C 13 31.6 0.5 . 1 . . . . . 2 LYS CB . 31284 1 24 . 1 . 1 2 2 LYS CG C 13 24.7 0.5 . 1 . . . . . 2 LYS CG . 31284 1 25 . 1 . 1 2 2 LYS CD C 13 28.2 0.5 . 1 . . . . . 2 LYS CD . 31284 1 26 . 1 . 1 2 2 LYS CE C 13 42.7 0.5 . 1 . . . . . 2 LYS CE . 31284 1 27 . 1 . 1 2 2 LYS N N 15 127.0 0.3 . 1 . . . . . 2 LYS N . 31284 1 28 . 1 . 1 3 3 LYS H H 1 8.71 0.05 . 1 . . . . . 3 LYS H . 31284 1 29 . 1 . 1 3 3 LYS HA H 1 3.63 0.05 . 1 . . . . . 3 LYS HA . 31284 1 30 . 1 . 1 3 3 LYS HB2 H 1 1.73 0.05 . 1 . . . . . 3 LYS HB2 . 31284 1 31 . 1 . 1 3 3 LYS HB3 H 1 1.65 0.05 . 1 . . . . . 3 LYS HB3 . 31284 1 32 . 1 . 1 3 3 LYS HG2 H 1 1.36 0.05 . 1 . . . . . 3 LYS HG2 . 31284 1 33 . 1 . 1 3 3 LYS HG3 H 1 1.28 0.05 . 1 . . . . . 3 LYS HG3 . 31284 1 34 . 1 . 1 3 3 LYS HD2 H 1 1.57 0.05 . 1 . . . . . 3 LYS HD2 . 31284 1 35 . 1 . 1 3 3 LYS HD3 H 1 1.52 0.05 . 1 . . . . . 3 LYS HD3 . 31284 1 36 . 1 . 1 3 3 LYS HE2 H 1 2.91 0.05 . 2 . . . . . 3 LYS QE . 31284 1 37 . 1 . 1 3 3 LYS HE3 H 1 2.91 0.05 . 2 . . . . . 3 LYS QE . 31284 1 38 . 1 . 1 3 3 LYS HZ1 H 1 7.49 0.05 . 1 . . . . . 3 LYS QZ . 31284 1 39 . 1 . 1 3 3 LYS HZ2 H 1 7.49 0.05 . 1 . . . . . 3 LYS QZ . 31284 1 40 . 1 . 1 3 3 LYS HZ3 H 1 7.49 0.05 . 1 . . . . . 3 LYS QZ . 31284 1 41 . 1 . 1 3 3 LYS CA C 13 57.2 0.5 . 1 . . . . . 3 LYS CA . 31284 1 42 . 1 . 1 3 3 LYS CB C 13 35.4 0.5 . 1 . . . . . 3 LYS CB . 31284 1 43 . 1 . 1 3 3 LYS CG C 13 25.4 0.5 . 1 . . . . . 3 LYS CG . 31284 1 44 . 1 . 1 3 3 LYS CD C 13 28.6 0.5 . 1 . . . . . 3 LYS CD . 31284 1 45 . 1 . 1 3 3 LYS CE C 13 42.2 0.5 . 1 . . . . . 3 LYS CE . 31284 1 46 . 1 . 1 3 3 LYS N N 15 123.4 0.3 . 1 . . . . . 3 LYS N . 31284 1 47 . 1 . 1 4 4 SER H H 1 8.20 0.05 . 1 . . . . . 4 SER H . 31284 1 48 . 1 . 1 4 4 SER HA H 1 3.88 0.05 . 1 . . . . . 4 SER HA . 31284 1 49 . 1 . 1 4 4 SER HB2 H 1 3.98 0.05 . 1 . . . . . 4 SER HB2 . 31284 1 50 . 1 . 1 4 4 SER HB3 H 1 3.63 0.05 . 1 . . . . . 4 SER HB3 . 31284 1 51 . 1 . 1 4 4 SER CA C 13 57.6 0.5 . 1 . . . . . 4 SER CA . 31284 1 52 . 1 . 1 4 4 SER CB C 13 62.5 0.5 . 1 . . . . . 4 SER CB . 31284 1 53 . 1 . 1 4 4 SER N N 15 112.0 0.3 . 1 . . . . . 4 SER N . 31284 1 54 . 1 . 1 5 5 LYS H H 1 8.06 0.05 . 1 . . . . . 5 LYS H . 31284 1 55 . 1 . 1 5 5 LYS HA H 1 4.39 0.05 . 1 . . . . . 5 LYS HA . 31284 1 56 . 1 . 1 5 5 LYS HB2 H 1 1.65 0.05 . 1 . . . . . 5 LYS HB2 . 31284 1 57 . 1 . 1 5 5 LYS HB3 H 1 1.53 0.05 . 1 . . . . . 5 LYS HB3 . 31284 1 58 . 1 . 1 5 5 LYS HG2 H 1 1.22 0.05 . 2 . . . . . 5 LYS QG . 31284 1 59 . 1 . 1 5 5 LYS HG3 H 1 1.22 0.05 . 2 . . . . . 5 LYS QG . 31284 1 60 . 1 . 1 5 5 LYS HD2 H 1 1.53 0.05 . 1 . . . . . 5 LYS HD2 . 31284 1 61 . 1 . 1 5 5 LYS HD3 H 1 1.50 0.05 . 1 . . . . . 5 LYS HD3 . 31284 1 62 . 1 . 1 5 5 LYS HE2 H 1 2.83 0.05 . 2 . . . . . 5 LYS QE . 31284 1 63 . 1 . 1 5 5 LYS HE3 H 1 2.83 0.05 . 2 . . . . . 5 LYS QE . 31284 1 64 . 1 . 1 5 5 LYS HZ1 H 1 7.40 0.05 . 1 . . . . . 5 LYS QZ . 31284 1 65 . 1 . 1 5 5 LYS HZ2 H 1 7.40 0.05 . 1 . . . . . 5 LYS QZ . 31284 1 66 . 1 . 1 5 5 LYS HZ3 H 1 7.40 0.05 . 1 . . . . . 5 LYS QZ . 31284 1 67 . 1 . 1 5 5 LYS CA C 13 53.8 0.5 . 1 . . . . . 5 LYS CA . 31284 1 68 . 1 . 1 5 5 LYS CB C 13 34.1 0.5 . 1 . . . . . 5 LYS CB . 31284 1 69 . 1 . 1 5 5 LYS CG C 13 24.2 0.5 . 1 . . . . . 5 LYS CG . 31284 1 70 . 1 . 1 5 5 LYS CD C 13 29.1 0.5 . 1 . . . . . 5 LYS CD . 31284 1 71 . 1 . 1 5 5 LYS CE C 13 41.9 0.5 . 1 . . . . . 5 LYS CE . 31284 1 72 . 1 . 1 5 5 LYS N N 15 120.7 0.3 . 1 . . . . . 5 LYS N . 31284 1 73 . 1 . 1 6 6 PRO HA H 1 4.51 0.05 . 1 . . . . . 6 PRO HA . 31284 1 74 . 1 . 1 6 6 PRO HB2 H 1 2.41 0.05 . 1 . . . . . 6 PRO HB2 . 31284 1 75 . 1 . 1 6 6 PRO HB3 H 1 2.21 0.05 . 1 . . . . . 6 PRO HB3 . 31284 1 76 . 1 . 1 6 6 PRO HG2 H 1 1.85 0.05 . 1 . . . . . 6 PRO HG2 . 31284 1 77 . 1 . 1 6 6 PRO HG3 H 1 1.68 0.05 . 1 . . . . . 6 PRO HG3 . 31284 1 78 . 1 . 1 6 6 PRO HD2 H 1 3.43 0.05 . 1 . . . . . 6 PRO HD2 . 31284 1 79 . 1 . 1 6 6 PRO HD3 H 1 3.35 0.05 . 1 . . . . . 6 PRO HD3 . 31284 1 80 . 1 . 1 6 6 PRO CA C 13 61.9 0.5 . 1 . . . . . 6 PRO CA . 31284 1 81 . 1 . 1 6 6 PRO CB C 13 35.3 0.5 . 1 . . . . . 6 PRO CB . 31284 1 82 . 1 . 1 6 6 PRO CG C 13 24.8 0.5 . 1 . . . . . 6 PRO CG . 31284 1 83 . 1 . 1 6 6 PRO CD C 13 50.8 0.5 . 1 . . . . . 6 PRO CD . 31284 1 84 . 1 . 1 7 7 GLY H H 1 8.52 0.05 . 1 . . . . . 7 GLY H . 31284 1 85 . 1 . 1 7 7 GLY HA2 H 1 4.59 0.05 . 1 . . . . . 7 GLY HA2 . 31284 1 86 . 1 . 1 7 7 GLY HA3 H 1 3.86 0.05 . 1 . . . . . 7 GLY HA3 . 31284 1 87 . 1 . 1 7 7 GLY CA C 13 46.1 0.5 . 1 . . . . . 7 GLY CA . 31284 1 88 . 1 . 1 7 7 GLY N N 15 105.7 0.3 . 1 . . . . . 7 GLY N . 31284 1 89 . 1 . 1 8 8 ASP H H 1 7.74 0.05 . 1 . . . . . 8 ASP H . 31284 1 90 . 1 . 1 8 8 ASP HA H 1 4.75 0.05 . 1 . . . . . 8 ASP HA . 31284 1 91 . 1 . 1 8 8 ASP HB2 H 1 3.19 0.05 . 1 . . . . . 8 ASP HB2 . 31284 1 92 . 1 . 1 8 8 ASP HB3 H 1 1.95 0.05 . 1 . . . . . 8 ASP HB3 . 31284 1 93 . 1 . 1 8 8 ASP CA C 13 50.6 0.5 . 1 . . . . . 8 ASP CA . 31284 1 94 . 1 . 1 8 8 ASP CB C 13 40.0 0.5 . 1 . . . . . 8 ASP CB . 31284 1 95 . 1 . 1 8 8 ASP N N 15 119.7 0.3 . 1 . . . . . 8 ASP N . 31284 1 96 . 1 . 1 9 9 GLY H H 1 8.49 0.05 . 1 . . . . . 9 GLY H . 31284 1 97 . 1 . 1 9 9 GLY HA2 H 1 4.26 0.05 . 1 . . . . . 9 GLY HA2 . 31284 1 98 . 1 . 1 9 9 GLY HA3 H 1 3.48 0.05 . 1 . . . . . 9 GLY HA3 . 31284 1 99 . 1 . 1 9 9 GLY CA C 13 44.9 0.5 . 1 . . . . . 9 GLY CA . 31284 1 100 . 1 . 1 9 9 GLY N N 15 109.3 0.3 . 1 . . . . . 9 GLY N . 31284 1 101 . 1 . 1 10 10 LYS H H 1 7.42 0.05 . 1 . . . . . 10 LYS H . 31284 1 102 . 1 . 1 10 10 LYS HA H 1 4.56 0.05 . 1 . . . . . 10 LYS HA . 31284 1 103 . 1 . 1 10 10 LYS HB2 H 1 1.67 0.05 . 1 . . . . . 10 LYS HB2 . 31284 1 104 . 1 . 1 10 10 LYS HB3 H 1 1.65 0.05 . 1 . . . . . 10 LYS HB3 . 31284 1 105 . 1 . 1 10 10 LYS HG2 H 1 1.32 0.05 . 1 . . . . . 10 LYS HG2 . 31284 1 106 . 1 . 1 10 10 LYS HG3 H 1 1.22 0.05 . 1 . . . . . 10 LYS HG3 . 31284 1 107 . 1 . 1 10 10 LYS HD2 H 1 1.54 0.05 . 2 . . . . . 10 LYS QD . 31284 1 108 . 1 . 1 10 10 LYS HD3 H 1 1.54 0.05 . 2 . . . . . 10 LYS QD . 31284 1 109 . 1 . 1 10 10 LYS HE2 H 1 2.99 0.05 . 1 . . . . . 10 LYS HE2 . 31284 1 110 . 1 . 1 10 10 LYS HE3 H 1 2.83 0.05 . 1 . . . . . 10 LYS HE3 . 31284 1 111 . 1 . 1 10 10 LYS CA C 13 53.8 0.5 . 1 . . . . . 10 LYS CA . 31284 1 112 . 1 . 1 10 10 LYS CB C 13 33.1 0.5 . 1 . . . . . 10 LYS CB . 31284 1 113 . 1 . 1 10 10 LYS CG C 13 24.7 0.5 . 1 . . . . . 10 LYS CG . 31284 1 114 . 1 . 1 10 10 LYS CD C 13 28.9 0.5 . 1 . . . . . 10 LYS CD . 31284 1 115 . 1 . 1 10 10 LYS CE C 13 42.2 0.5 . 1 . . . . . 10 LYS CE . 31284 1 116 . 1 . 1 10 10 LYS N N 15 119.6 0.3 . 1 . . . . . 10 LYS N . 31284 1 117 . 1 . 1 11 11 HIS H H 1 8.95 0.05 . 1 . . . . . 11 HIS H . 31284 1 118 . 1 . 1 11 11 HIS HA H 1 4.22 0.05 . 1 . . . . . 11 HIS HA . 31284 1 119 . 1 . 1 11 11 HIS HB2 H 1 3.17 0.05 . 1 . . . . . 11 HIS HB2 . 31284 1 120 . 1 . 1 11 11 HIS HB3 H 1 3.11 0.05 . 1 . . . . . 11 HIS HB3 . 31284 1 121 . 1 . 1 11 11 HIS HD2 H 1 8.54 0.05 . 4 . . . . . 11 HIS HD2 . 31284 1 122 . 1 . 1 11 11 HIS HE1 H 1 7.23 0.05 . 4 . . . . . 11 HIS HE1 . 31284 1 123 . 1 . 1 11 11 HIS CA C 13 57.7 0.5 . 1 . . . . . 11 HIS CA . 31284 1 124 . 1 . 1 11 11 HIS CB C 13 27.9 0.5 . 1 . . . . . 11 HIS CB . 31284 1 125 . 1 . 1 11 11 HIS N N 15 123.3 0.3 . 1 . . . . . 11 HIS N . 31284 1 126 . 1 . 1 12 12 GLY H H 1 8.81 0.05 . 1 . . . . . 12 GLY H . 31284 1 127 . 1 . 1 12 12 GLY HA2 H 1 3.87 0.05 . 1 . . . . . 12 GLY HA2 . 31284 1 128 . 1 . 1 12 12 GLY HA3 H 1 3.57 0.05 . 1 . . . . . 12 GLY HA3 . 31284 1 129 . 1 . 1 12 12 GLY CA C 13 45.6 0.5 . 1 . . . . . 12 GLY CA . 31284 1 130 . 1 . 1 12 12 GLY N N 15 114.0 0.3 . 1 . . . . . 12 GLY N . 31284 1 131 . 1 . 1 13 13 ARG H H 1 7.74 0.05 . 1 . . . . . 13 ARG H . 31284 1 132 . 1 . 1 13 13 ARG HA H 1 4.54 0.05 . 1 . . . . . 13 ARG HA . 31284 1 133 . 1 . 1 13 13 ARG HB2 H 1 1.92 0.05 . 1 . . . . . 13 ARG HB2 . 31284 1 134 . 1 . 1 13 13 ARG HB3 H 1 1.82 0.05 . 1 . . . . . 13 ARG HB3 . 31284 1 135 . 1 . 1 13 13 ARG HG2 H 1 1.42 0.05 . 1 . . . . . 13 ARG HG2 . 31284 1 136 . 1 . 1 13 13 ARG HG3 H 1 1.35 0.05 . 1 . . . . . 13 ARG HG3 . 31284 1 137 . 1 . 1 13 13 ARG HD2 H 1 3.06 0.05 . 1 . . . . . 13 ARG HD2 . 31284 1 138 . 1 . 1 13 13 ARG HD3 H 1 2.95 0.05 . 1 . . . . . 13 ARG HD3 . 31284 1 139 . 1 . 1 13 13 ARG HE H 1 6.97 0.05 . 1 . . . . . 13 ARG HE . 31284 1 140 . 1 . 1 13 13 ARG CA C 13 54.2 0.5 . 1 . . . . . 13 ARG CA . 31284 1 141 . 1 . 1 13 13 ARG CB C 13 31.6 0.5 . 1 . . . . . 13 ARG CB . 31284 1 142 . 1 . 1 13 13 ARG CG C 13 26.8 0.5 . 1 . . . . . 13 ARG CG . 31284 1 143 . 1 . 1 13 13 ARG CD C 13 42.7 0.5 . 1 . . . . . 13 ARG CD . 31284 1 144 . 1 . 1 13 13 ARG N N 15 119.3 0.3 . 1 . . . . . 13 ARG N . 31284 1 145 . 1 . 1 14 14 GLY H H 1 6.57 0.05 . 1 . . . . . 14 GLY H . 31284 1 146 . 1 . 1 14 14 GLY HA2 H 1 4.80 0.05 . 1 . . . . . 14 GLY HA2 . 31284 1 147 . 1 . 1 14 14 GLY HA3 H 1 3.52 0.05 . 1 . . . . . 14 GLY HA3 . 31284 1 148 . 1 . 1 14 14 GLY CA C 13 45.8 0.5 . 1 . . . . . 14 GLY CA . 31284 1 149 . 1 . 1 14 14 GLY N N 15 106.5 0.3 . 1 . . . . . 14 GLY N . 31284 1 150 . 1 . 1 15 15 VAL H H 1 7.54 0.05 . 1 . . . . . 15 VAL H . 31284 1 151 . 1 . 1 15 15 VAL HA H 1 4.18 0.05 . 1 . . . . . 15 VAL HA . 31284 1 152 . 1 . 1 15 15 VAL HB H 1 2.32 0.05 . 1 . . . . . 15 VAL HB . 31284 1 153 . 1 . 1 15 15 VAL HG11 H 1 0.75 0.05 . 2 . . . . . 15 VAL QG1 . 31284 1 154 . 1 . 1 15 15 VAL HG12 H 1 0.75 0.05 . 2 . . . . . 15 VAL QG1 . 31284 1 155 . 1 . 1 15 15 VAL HG13 H 1 0.75 0.05 . 2 . . . . . 15 VAL QG1 . 31284 1 156 . 1 . 1 15 15 VAL HG21 H 1 0.71 0.05 . 2 . . . . . 15 VAL QG2 . 31284 1 157 . 1 . 1 15 15 VAL HG22 H 1 0.71 0.05 . 2 . . . . . 15 VAL QG2 . 31284 1 158 . 1 . 1 15 15 VAL HG23 H 1 0.71 0.05 . 2 . . . . . 15 VAL QG2 . 31284 1 159 . 1 . 1 15 15 VAL CA C 13 62.0 0.5 . 1 . . . . . 15 VAL CA . 31284 1 160 . 1 . 1 15 15 VAL CB C 13 32.5 0.5 . 1 . . . . . 15 VAL CB . 31284 1 161 . 1 . 1 15 15 VAL CG1 C 13 21.6 0.5 . 1 . . . . . 15 VAL CG1 . 31284 1 162 . 1 . 1 15 15 VAL CG2 C 13 18.0 0.5 . 1 . . . . . 15 VAL CG2 . 31284 1 163 . 1 . 1 16 16 LYS H H 1 8.38 0.05 . 1 . . . . . 16 LYS H . 31284 1 164 . 1 . 1 16 16 LYS HA H 1 4.34 0.05 . 1 . . . . . 16 LYS HA . 31284 1 165 . 1 . 1 16 16 LYS HB2 H 1 1.63 0.05 . 1 . . . . . 16 LYS HB2 . 31284 1 166 . 1 . 1 16 16 LYS HB3 H 1 1.59 0.05 . 1 . . . . . 16 LYS HB3 . 31284 1 167 . 1 . 1 16 16 LYS HG2 H 1 1.47 0.05 . 1 . . . . . 16 LYS HG2 . 31284 1 168 . 1 . 1 16 16 LYS HG3 H 1 1.31 0.05 . 1 . . . . . 16 LYS HG3 . 31284 1 169 . 1 . 1 16 16 LYS HD2 H 1 1.57 0.05 . 2 . . . . . 16 LYS QD . 31284 1 170 . 1 . 1 16 16 LYS HD3 H 1 1.57 0.05 . 2 . . . . . 16 LYS QD . 31284 1 171 . 1 . 1 16 16 LYS HE2 H 1 3.00 0.05 . 1 . . . . . 16 LYS HE2 . 31284 1 172 . 1 . 1 16 16 LYS HE3 H 1 2.97 0.05 . 1 . . . . . 16 LYS HE3 . 31284 1 173 . 1 . 1 16 16 LYS HZ1 H 1 7.53 0.05 . 1 . . . . . 16 LYS QZ . 31284 1 174 . 1 . 1 16 16 LYS HZ2 H 1 7.53 0.05 . 1 . . . . . 16 LYS QZ . 31284 1 175 . 1 . 1 16 16 LYS HZ3 H 1 7.53 0.05 . 1 . . . . . 16 LYS QZ . 31284 1 176 . 1 . 1 16 16 LYS CA C 13 55.4 0.5 . 1 . . . . . 16 LYS CA . 31284 1 177 . 1 . 1 16 16 LYS CB C 13 33.3 0.5 . 1 . . . . . 16 LYS CB . 31284 1 178 . 1 . 1 16 16 LYS CG C 13 25.3 0.5 . 1 . . . . . 16 LYS CG . 31284 1 179 . 1 . 1 16 16 LYS CD C 13 28.8 0.5 . 1 . . . . . 16 LYS CD . 31284 1 180 . 1 . 1 16 16 LYS CE C 13 42.3 0.5 . 1 . . . . . 16 LYS CE . 31284 1 181 . 1 . 1 16 16 LYS N N 15 121.2 0.3 . 1 . . . . . 16 LYS N . 31284 1 182 . 1 . 1 17 17 LYS H H 1 8.77 0.05 . 1 . . . . . 17 LYS H . 31284 1 183 . 1 . 1 17 17 LYS HA H 1 3.63 0.05 . 1 . . . . . 17 LYS HA . 31284 1 184 . 1 . 1 17 17 LYS HB2 H 1 1.86 0.05 . 1 . . . . . 17 LYS HB2 . 31284 1 185 . 1 . 1 17 17 LYS HB3 H 1 1.80 0.05 . 1 . . . . . 17 LYS HB3 . 31284 1 186 . 1 . 1 17 17 LYS HG2 H 1 1.29 0.05 . 1 . . . . . 17 LYS HG2 . 31284 1 187 . 1 . 1 17 17 LYS HG3 H 1 1.24 0.05 . 1 . . . . . 17 LYS HG3 . 31284 1 188 . 1 . 1 17 17 LYS HD2 H 1 1.58 0.05 . 1 . . . . . 17 LYS HD2 . 31284 1 189 . 1 . 1 17 17 LYS HD3 H 1 1.52 0.05 . 1 . . . . . 17 LYS HD3 . 31284 1 190 . 1 . 1 17 17 LYS HE2 H 1 2.88 0.05 . 2 . . . . . 17 LYS QE . 31284 1 191 . 1 . 1 17 17 LYS HE3 H 1 2.88 0.05 . 2 . . . . . 17 LYS QE . 31284 1 192 . 1 . 1 17 17 LYS HZ1 H 1 7.47 0.05 . 1 . . . . . 17 LYS QZ . 31284 1 193 . 1 . 1 17 17 LYS HZ2 H 1 7.47 0.05 . 1 . . . . . 17 LYS QZ . 31284 1 194 . 1 . 1 17 17 LYS HZ3 H 1 7.47 0.05 . 1 . . . . . 17 LYS QZ . 31284 1 195 . 1 . 1 17 17 LYS CA C 13 57.3 0.5 . 1 . . . . . 17 LYS CA . 31284 1 196 . 1 . 1 17 17 LYS CB C 13 29.4 0.5 . 1 . . . . . 17 LYS CB . 31284 1 197 . 1 . 1 17 17 LYS CG C 13 25.3 0.5 . 1 . . . . . 17 LYS CG . 31284 1 198 . 1 . 1 17 17 LYS CD C 13 29.1 0.5 . 1 . . . . . 17 LYS CD . 31284 1 199 . 1 . 1 17 17 LYS CE C 13 42.1 0.5 . 1 . . . . . 17 LYS CE . 31284 1 200 . 1 . 1 17 17 LYS N N 15 114.9 0.3 . 1 . . . . . 17 LYS N . 31284 1 stop_ save_