data_31237 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31237 _Entry.Title ; LR4-488 peptide NMR structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-03-26 _Entry.Accession_date 2025-03-26 _Entry.Last_release_date 2025-03-28 _Entry.Original_release_date 2025-03-28 _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 D. Fry D. C. . . 31237 2 M. Burk M. J. . . 31237 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo protein' . 31237 designed . 31237 lasso . 31237 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31237 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 22 31237 '1H chemical shifts' 144 31237 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 . . 2025-04-03 . original BMRB . 31237 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9NY3 'BMRB Entry Tracking System' 31237 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31237 _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 ; Overcoming Immune Checkpoint Inhibitor Resistance via Potent and Selective Dual avb6/8 Inhibitors Based on Engineered Lasso Peptides ; _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 M. Burk M. J. . . 31237 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31237 _Assembly.ID 1 _Assembly.Name 'LR4-488 peptide' _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 . . . . . . 31237 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31237 _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 ; GGRGHVPEYFVRGDLISFYK ; _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 20 _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 2301.603 _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 . GLY . 31237 1 2 . GLY . 31237 1 3 . ARG . 31237 1 4 . GLY . 31237 1 5 . HIS . 31237 1 6 . VAL . 31237 1 7 . PRO . 31237 1 8 . GLU . 31237 1 9 . TYR . 31237 1 10 . PHE . 31237 1 11 . VAL . 31237 1 12 . ARG . 31237 1 13 . GLY . 31237 1 14 . ASP . 31237 1 15 . LEU . 31237 1 16 . ILE . 31237 1 17 . SER . 31237 1 18 . PHE . 31237 1 19 . TYR . 31237 1 20 . LYS . 31237 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 31237 1 . GLY 2 2 31237 1 . ARG 3 3 31237 1 . GLY 4 4 31237 1 . HIS 5 5 31237 1 . VAL 6 6 31237 1 . PRO 7 7 31237 1 . GLU 8 8 31237 1 . TYR 9 9 31237 1 . PHE 10 10 31237 1 . VAL 11 11 31237 1 . ARG 12 12 31237 1 . GLY 13 13 31237 1 . ASP 14 14 31237 1 . LEU 15 15 31237 1 . ILE 16 16 31237 1 . SER 17 17 31237 1 . PHE 18 18 31237 1 . TYR 19 19 31237 1 . LYS 20 20 31237 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 31237 _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 . 32630 . . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 31237 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 31237 _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' . . 562 Escherichia coli . . . . . . . . . . 31237 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31237 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.56 mM uniform 15N LR4-488, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 LR4-488 [U-15N] . . 1 $entity_1 . . 2.56 . . mM 0.05 . . . 31237 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 31237 _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 . 'Not defined' 31237 1 pH 5 2 pH 31237 1 pressure 1 . atm 31237 1 temperature 297 1 K 31237 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31237 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 31237 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31237 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31237 _Software.ID 2 _Software.Type . _Software.Name DYNAMO _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio and Kuszewski' . . 31237 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31237 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 31237 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 31237 _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 NEO' . 700 . . . 31237 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 31237 _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 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31237 1 2 '2D COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31237 1 3 '2D TOCSY (mix = 60 ms)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31237 1 4 '2D NOESY (mix = 200 ms)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31237 1 5 '2D 1H-15N sofastHMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31237 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 31237 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.8 internal indirect 0.25144953 . . . . . 31237 1 H 1 water protons . . . . ppm 4.8 internal direct 1 . . . . . 31237 1 N 15 water protons . . . . ppm 4.8 internal indirect 0.181329118 . . . . . 31237 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 31237 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 '1D 1H' . . . 31237 1 2 '2D COSY' . . . 31237 1 3 '2D TOCSY (mix = 60 ms)' . . . 31237 1 4 '2D NOESY (mix = 200 ms)' . . . 31237 1 5 '2D 1H-15N sofastHMQC' . . . 31237 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 GLY H H 1 8.02 0.005 . 1 . . 1 . A 1 GLY H . 31237 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.33 0.005 . 2 . . 3 . A 1 GLY HA2 . 31237 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.59 0.005 . 2 . . 4 . A 1 GLY HA3 . 31237 1 4 . 1 . 1 1 1 GLY N N 15 110 0.05 . 1 . . 2 . A 1 GLY N . 31237 1 5 . 1 . 1 2 2 GLY H H 1 8.84 0.005 . 1 . . 5 . A 2 GLY H . 31237 1 6 . 1 . 1 2 2 GLY HA2 H 1 4.42 0.005 . 2 . . 7 . A 2 GLY HA2 . 31237 1 7 . 1 . 1 2 2 GLY HA3 H 1 3.9 0.005 . 2 . . 8 . A 2 GLY HA3 . 31237 1 8 . 1 . 1 2 2 GLY N N 15 110.9 0.05 . 1 . . 6 . A 2 GLY N . 31237 1 9 . 1 . 1 3 3 ARG H H 1 8.72 0.05 . 1 . . 9 . A 3 ARG H . 31237 1 10 . 1 . 1 3 3 ARG HA H 1 4.7 0.005 . 1 . . 11 . A 3 ARG HA . 31237 1 11 . 1 . 1 3 3 ARG HB2 H 1 1.7 0.005 . 2 . . 13 . A 3 ARG HB2 . 31237 1 12 . 1 . 1 3 3 ARG HB3 H 1 1.79 0.005 . 2 . . 12 . A 3 ARG HB3 . 31237 1 13 . 1 . 1 3 3 ARG HG2 H 1 1.63 0.005 . 2 . . 15 . A 3 ARG HG2 . 31237 1 14 . 1 . 1 3 3 ARG HG3 H 1 1.7 0.005 . 2 . . 14 . A 3 ARG HG3 . 31237 1 15 . 1 . 1 3 3 ARG HD2 H 1 3.2 0.005 . 2 . . 17 . A 3 ARG HD2 . 31237 1 16 . 1 . 1 3 3 ARG HD3 H 1 3.2 0.005 . 2 . . 16 . A 3 ARG HD3 . 31237 1 17 . 1 . 1 3 3 ARG HE H 1 7.17 0.005 . 1 . . 18 . A 3 ARG HE . 31237 1 18 . 1 . 1 3 3 ARG N N 15 128.7 0.05 . 1 . . 10 . A 3 ARG N . 31237 1 19 . 1 . 1 3 3 ARG NE N 15 84.9 0.05 . 1 . . 19 . A 3 ARG NE . 31237 1 20 . 1 . 1 4 4 GLY H H 1 8.08 0.005 . 1 . . 20 . A 4 GLY H . 31237 1 21 . 1 . 1 4 4 GLY HA2 H 1 4.05 0.005 . 2 . . 22 . A 4 GLY HA2 . 31237 1 22 . 1 . 1 4 4 GLY HA3 H 1 3.57 0.005 . 2 . . 23 . A 4 GLY HA3 . 31237 1 23 . 1 . 1 4 4 GLY N N 15 107.7 0.05 . 1 . . 21 . A 4 GLY N . 31237 1 24 . 1 . 1 5 5 HIS H H 1 8.03 0.005 . 1 . . 24 . A 5 HIS H . 31237 1 25 . 1 . 1 5 5 HIS HA H 1 4.48 0.005 . 1 . . 26 . A 5 HIS HA . 31237 1 26 . 1 . 1 5 5 HIS HB2 H 1 3.12 0.005 . 2 . . 28 . A 5 HIS HB2 . 31237 1 27 . 1 . 1 5 5 HIS HB3 H 1 3.35 0.005 . 2 . . 27 . A 5 HIS HB3 . 31237 1 28 . 1 . 1 5 5 HIS HD2 H 1 7.33 0.005 . 1 . . 30 . A 5 HIS HD2 . 31237 1 29 . 1 . 1 5 5 HIS HE1 H 1 8.54 0.005 . 1 . . 29 . A 5 HIS HE1 . 31237 1 30 . 1 . 1 5 5 HIS N N 15 116 0.05 . 1 . . 25 . A 5 HIS N . 31237 1 31 . 1 . 1 6 6 VAL H H 1 9.08 0.005 . 1 . . 31 . A 6 VAL H . 31237 1 32 . 1 . 1 6 6 VAL HA H 1 4.83 0.005 . 1 . . 33 . A 6 VAL HA . 31237 1 33 . 1 . 1 6 6 VAL HB H 1 2 0.005 . 1 . . 34 . A 6 VAL HB . 31237 1 34 . 1 . 1 6 6 VAL HG11 H 1 1.15 0.005 . 2 . . 35 . A 6 VAL HG11 . 31237 1 35 . 1 . 1 6 6 VAL HG12 H 1 1.15 0.005 . 2 . . 36 . A 6 VAL HG12 . 31237 1 36 . 1 . 1 6 6 VAL HG13 H 1 1.15 0.005 . 2 . . 37 . A 6 VAL HG13 . 31237 1 37 . 1 . 1 6 6 VAL HG21 H 1 0.9 0.005 . 2 . . 38 . A 6 VAL HG21 . 31237 1 38 . 1 . 1 6 6 VAL HG22 H 1 0.9 0.005 . 2 . . 39 . A 6 VAL HG22 . 31237 1 39 . 1 . 1 6 6 VAL HG23 H 1 0.9 0.005 . 2 . . 40 . A 6 VAL HG23 . 31237 1 40 . 1 . 1 6 6 VAL N N 15 122.4 0.05 . 1 . . 32 . A 6 VAL N . 31237 1 41 . 1 . 1 7 7 PRO HA H 1 4.24 0.005 . 1 . . 41 . A 7 PRO HA . 31237 1 42 . 1 . 1 7 7 PRO HB2 H 1 1.62 0.005 . 2 . . 44 . A 7 PRO HB2 . 31237 1 43 . 1 . 1 7 7 PRO HB3 H 1 1.98 0.005 . 2 . . 43 . A 7 PRO HB3 . 31237 1 44 . 1 . 1 7 7 PRO HG2 H 1 1.98 0.005 . 2 . . 46 . A 7 PRO HG2 . 31237 1 45 . 1 . 1 7 7 PRO HG3 H 1 2.18 0.005 . 2 . . 45 . A 7 PRO HG3 . 31237 1 46 . 1 . 1 7 7 PRO HD2 H 1 3.85 0.005 . 2 . . 48 . A 7 PRO HD2 . 31237 1 47 . 1 . 1 7 7 PRO HD3 H 1 4.16 0.005 . 2 . . 47 . A 7 PRO HD3 . 31237 1 48 . 1 . 1 8 8 GLU H H 1 8.22 0.005 . 1 . . 49 . A 8 GLU H . 31237 1 49 . 1 . 1 8 8 GLU HA H 1 4 0.005 . 1 . . 51 . A 8 GLU HA . 31237 1 50 . 1 . 1 8 8 GLU HB2 H 1 1.27 0.005 . 2 . . 53 . A 8 GLU HB2 . 31237 1 51 . 1 . 1 8 8 GLU HB3 H 1 1.38 0.005 . 2 . . 52 . A 8 GLU HB3 . 31237 1 52 . 1 . 1 8 8 GLU HG2 H 1 1.46 0.005 . 2 . . 55 . A 8 GLU HG2 . 31237 1 53 . 1 . 1 8 8 GLU HG3 H 1 1.75 0.005 . 2 . . 54 . A 8 GLU HG3 . 31237 1 54 . 1 . 1 8 8 GLU N N 15 119.5 0.05 . 1 . . 50 . A 8 GLU N . 31237 1 55 . 1 . 1 9 9 TYR H H 1 7.76 0.005 . 1 . . 56 . A 9 TYR H . 31237 1 56 . 1 . 1 9 9 TYR HA H 1 4.36 0.005 . 1 . . 58 . A 9 TYR HA . 31237 1 57 . 1 . 1 9 9 TYR HB2 H 1 2.88 0.005 . 2 . . 60 . A 9 TYR HB2 . 31237 1 58 . 1 . 1 9 9 TYR HB3 H 1 2.88 0.005 . 2 . . 59 . A 9 TYR HB3 . 31237 1 59 . 1 . 1 9 9 TYR HD1 H 1 7.01 0.005 . 3 . . 61 . A 9 TYR HD1 . 31237 1 60 . 1 . 1 9 9 TYR HD2 H 1 7.01 0.005 . 3 . . 62 . A 9 TYR HD2 . 31237 1 61 . 1 . 1 9 9 TYR HE1 H 1 6.75 0.005 . 3 . . 63 . A 9 TYR HE1 . 31237 1 62 . 1 . 1 9 9 TYR HE2 H 1 6.75 0.005 . 3 . . 64 . A 9 TYR HE2 . 31237 1 63 . 1 . 1 9 9 TYR N N 15 119.8 0.05 . 1 . . 57 . A 9 TYR N . 31237 1 64 . 1 . 1 10 10 PHE H H 1 7.57 0.005 . 1 . . 65 . A 10 PHE H . 31237 1 65 . 1 . 1 10 10 PHE HA H 1 4.54 0.005 . 1 . . 67 . A 10 PHE HA . 31237 1 66 . 1 . 1 10 10 PHE HB2 H 1 2.93 0.005 . 2 . . 69 . A 10 PHE HB2 . 31237 1 67 . 1 . 1 10 10 PHE HB3 H 1 2.98 0.005 . 2 . . 68 . A 10 PHE HB3 . 31237 1 68 . 1 . 1 10 10 PHE HD1 H 1 7.04 0.005 . 3 . . 70 . A 10 PHE HD1 . 31237 1 69 . 1 . 1 10 10 PHE HD2 H 1 7.04 0.005 . 3 . . 71 . A 10 PHE HD2 . 31237 1 70 . 1 . 1 10 10 PHE HE1 H 1 7.18 0.005 . 3 . . 72 . A 10 PHE HE1 . 31237 1 71 . 1 . 1 10 10 PHE HE2 H 1 7.18 0.005 . 3 . . 73 . A 10 PHE HE2 . 31237 1 72 . 1 . 1 10 10 PHE HZ H 1 7.1 0.005 . 1 . . 74 . A 10 PHE HZ . 31237 1 73 . 1 . 1 10 10 PHE N N 15 119.6 0.05 . 1 . . 66 . A 10 PHE N . 31237 1 74 . 1 . 1 11 11 VAL H H 1 7.65 0.005 . 1 . . 75 . A 11 VAL H . 31237 1 75 . 1 . 1 11 11 VAL HA H 1 3.97 0.005 . 1 . . 77 . A 11 VAL HA . 31237 1 76 . 1 . 1 11 11 VAL HB H 1 1.88 0.005 . 1 . . 78 . A 11 VAL HB . 31237 1 77 . 1 . 1 11 11 VAL HG11 H 1 0.81 0.005 . 2 . . 79 . A 11 VAL HG11 . 31237 1 78 . 1 . 1 11 11 VAL HG12 H 1 0.81 0.005 . 2 . . 80 . A 11 VAL HG12 . 31237 1 79 . 1 . 1 11 11 VAL HG13 H 1 0.81 0.005 . 2 . . 81 . A 11 VAL HG13 . 31237 1 80 . 1 . 1 11 11 VAL HG21 H 1 0.73 0.005 . 2 . . 82 . A 11 VAL HG21 . 31237 1 81 . 1 . 1 11 11 VAL HG22 H 1 0.73 0.005 . 2 . . 83 . A 11 VAL HG22 . 31237 1 82 . 1 . 1 11 11 VAL HG23 H 1 0.73 0.005 . 2 . . 84 . A 11 VAL HG23 . 31237 1 83 . 1 . 1 11 11 VAL N N 15 122 0.05 . 1 . . 76 . A 11 VAL N . 31237 1 84 . 1 . 1 12 12 ARG H H 1 8.29 0.005 . 1 . . 85 . A 12 ARG H . 31237 1 85 . 1 . 1 12 12 ARG HA H 1 4.16 0.005 . 1 . . 87 . A 12 ARG HA . 31237 1 86 . 1 . 1 12 12 ARG HB2 H 1 1.75 0.005 . 2 . . 89 . A 12 ARG HB2 . 31237 1 87 . 1 . 1 12 12 ARG HB3 H 1 1.8 0.005 . 2 . . 88 . A 12 ARG HB3 . 31237 1 88 . 1 . 1 12 12 ARG HG2 H 1 1.58 0.005 . 2 . . 91 . A 12 ARG HG2 . 31237 1 89 . 1 . 1 12 12 ARG HG3 H 1 1.65 0.005 . 2 . . 90 . A 12 ARG HG3 . 31237 1 90 . 1 . 1 12 12 ARG HD2 H 1 3.2 0.005 . 2 . . 93 . A 12 ARG HD2 . 31237 1 91 . 1 . 1 12 12 ARG HD3 H 1 3.2 0.005 . 2 . . 92 . A 12 ARG HD3 . 31237 1 92 . 1 . 1 12 12 ARG HE H 1 7.22 0.005 . 1 . . 94 . A 12 ARG HE . 31237 1 93 . 1 . 1 12 12 ARG N N 15 124.3 0.05 . 1 . . 86 . A 12 ARG N . 31237 1 94 . 1 . 1 12 12 ARG NE N 15 85.1 0.05 . 1 . . 95 . A 12 ARG NE . 31237 1 95 . 1 . 1 13 13 GLY H H 1 8.51 0.005 . 1 . . 96 . A 13 GLY H . 31237 1 96 . 1 . 1 13 13 GLY HA2 H 1 4.14 0.005 . 2 . . 98 . A 13 GLY HA2 . 31237 1 97 . 1 . 1 13 13 GLY HA3 H 1 3.75 0.005 . 2 . . 99 . A 13 GLY HA3 . 31237 1 98 . 1 . 1 13 13 GLY N N 15 111.5 0.05 . 1 . . 97 . A 13 GLY N . 31237 1 99 . 1 . 1 14 14 ASP H H 1 8.27 0.005 . 1 . . 100 . A 14 ASP H . 31237 1 100 . 1 . 1 14 14 ASP HA H 1 4.7 0.005 . 1 . . 102 . A 14 ASP HA . 31237 1 101 . 1 . 1 14 14 ASP HB2 H 1 2.84 0.005 . 2 . . 104 . A 14 ASP HB2 . 31237 1 102 . 1 . 1 14 14 ASP HB3 H 1 2.85 0.005 . 2 . . 103 . A 14 ASP HB3 . 31237 1 103 . 1 . 1 14 14 ASP N N 15 118.8 0.05 . 1 . . 101 . A 14 ASP N . 31237 1 104 . 1 . 1 15 15 LEU H H 1 8 0.005 . 1 . . 105 . A 15 LEU H . 31237 1 105 . 1 . 1 15 15 LEU HA H 1 4.4 0.005 . 1 . . 107 . A 15 LEU HA . 31237 1 106 . 1 . 1 15 15 LEU HB2 H 1 1.53 0.005 . 2 . . 109 . A 15 LEU HB2 . 31237 1 107 . 1 . 1 15 15 LEU HB3 H 1 1.56 0.005 . 2 . . 108 . A 15 LEU HB3 . 31237 1 108 . 1 . 1 15 15 LEU HG H 1 1.56 0.005 . 1 . . 110 . A 15 LEU HG . 31237 1 109 . 1 . 1 15 15 LEU HD11 H 1 0.88 0.005 . 2 . . 111 . A 15 LEU HD11 . 31237 1 110 . 1 . 1 15 15 LEU HD12 H 1 0.88 0.005 . 2 . . 112 . A 15 LEU HD12 . 31237 1 111 . 1 . 1 15 15 LEU HD13 H 1 0.88 0.005 . 2 . . 113 . A 15 LEU HD13 . 31237 1 112 . 1 . 1 15 15 LEU HD21 H 1 0.84 0.005 . 2 . . 114 . A 15 LEU HD21 . 31237 1 113 . 1 . 1 15 15 LEU HD22 H 1 0.84 0.005 . 2 . . 115 . A 15 LEU HD22 . 31237 1 114 . 1 . 1 15 15 LEU HD23 H 1 0.84 0.005 . 2 . . 116 . A 15 LEU HD23 . 31237 1 115 . 1 . 1 15 15 LEU N N 15 121.5 0.05 . 1 . . 106 . A 15 LEU N . 31237 1 116 . 1 . 1 16 16 ILE H H 1 8.17 0.005 . 1 . . 117 . A 16 ILE H . 31237 1 117 . 1 . 1 16 16 ILE HA H 1 3.9 0.005 . 1 . . 119 . A 16 ILE HA . 31237 1 118 . 1 . 1 16 16 ILE HB H 1 1.64 0.005 . 4 1 . 120 . A 16 ILE HB . 31237 1 119 . 1 . 1 16 16 ILE HG12 H 1 0.88 0.005 . 2 . . 122 . A 16 ILE HG12 . 31237 1 120 . 1 . 1 16 16 ILE HG13 H 1 1.33 0.005 . 2 . . 121 . A 16 ILE HG13 . 31237 1 121 . 1 . 1 16 16 ILE HG21 H 1 0.62 0.005 . 4 1 . 123 . A 16 ILE HG21 . 31237 1 122 . 1 . 1 16 16 ILE HG22 H 1 0.62 0.005 . 4 1 . 124 . A 16 ILE HG22 . 31237 1 123 . 1 . 1 16 16 ILE HG23 H 1 0.62 0.005 . 4 1 . 125 . A 16 ILE HG23 . 31237 1 124 . 1 . 1 16 16 ILE HD11 H 1 0.77 0.005 . 4 1 . 126 . A 16 ILE HD11 . 31237 1 125 . 1 . 1 16 16 ILE HD12 H 1 0.77 0.005 . 4 1 . 126 . A 16 ILE HD12 . 31237 1 126 . 1 . 1 16 16 ILE HD13 H 1 0.77 0.005 . 4 1 . 126 . A 16 ILE HD13 . 31237 1 127 . 1 . 1 16 16 ILE N N 15 124 0.05 . 1 . . 118 . A 16 ILE N . 31237 1 128 . 1 . 1 17 17 SER H H 1 7.85 0.005 . 1 . . 129 . A 17 SER H . 31237 1 129 . 1 . 1 17 17 SER HA H 1 4.44 0.005 . 1 . . 131 . A 17 SER HA . 31237 1 130 . 1 . 1 17 17 SER HB2 H 1 3.75 0.005 . 2 . . 133 . A 17 SER HB2 . 31237 1 131 . 1 . 1 17 17 SER HB3 H 1 3.99 0.005 . 2 . . 132 . A 17 SER HB3 . 31237 1 132 . 1 . 1 17 17 SER N N 15 120.1 0.05 . 1 . . 130 . A 17 SER N . 31237 1 133 . 1 . 1 18 18 PHE H H 1 8.49 0.005 . 1 . . 134 . A 18 PHE H . 31237 1 134 . 1 . 1 18 18 PHE HA H 1 5.4 0.005 . 1 . . 136 . A 18 PHE HA . 31237 1 135 . 1 . 1 18 18 PHE HB2 H 1 2.5 0.005 . 2 . . 138 . A 18 PHE HB2 . 31237 1 136 . 1 . 1 18 18 PHE HB3 H 1 2.62 0.005 . 2 . . 137 . A 18 PHE HB3 . 31237 1 137 . 1 . 1 18 18 PHE HD1 H 1 6.84 0.005 . 3 . . 139 . A 18 PHE HD1 . 31237 1 138 . 1 . 1 18 18 PHE HD2 H 1 6.84 0.005 . 3 . . 140 . A 18 PHE HD2 . 31237 1 139 . 1 . 1 18 18 PHE HE1 H 1 7.23 0.005 . 3 . . 141 . A 18 PHE HE1 . 31237 1 140 . 1 . 1 18 18 PHE HE2 H 1 7.23 0.005 . 3 . . 142 . A 18 PHE HE2 . 31237 1 141 . 1 . 1 18 18 PHE HZ H 1 7.23 0.005 . 1 . . 143 . A 18 PHE HZ . 31237 1 142 . 1 . 1 18 18 PHE N N 15 116.6 0.05 . 1 . . 135 . A 18 PHE N . 31237 1 143 . 1 . 1 19 19 TYR H H 1 9.61 0.005 . 1 . . 144 . A 19 TYR H . 31237 1 144 . 1 . 1 19 19 TYR HA H 1 4.86 0.005 . 1 . . 146 . A 19 TYR HA . 31237 1 145 . 1 . 1 19 19 TYR HB2 H 1 3.17 0.005 . 2 . . 148 . A 19 TYR HB2 . 31237 1 146 . 1 . 1 19 19 TYR HB3 H 1 3.31 0.005 . 2 . . 147 . A 19 TYR HB3 . 31237 1 147 . 1 . 1 19 19 TYR HD1 H 1 7.2 0.005 . 3 . . 149 . A 19 TYR HD1 . 31237 1 148 . 1 . 1 19 19 TYR HD2 H 1 7.2 0.005 . 3 . . 150 . A 19 TYR HD2 . 31237 1 149 . 1 . 1 19 19 TYR HE1 H 1 6.83 0.005 . 3 . . 151 . A 19 TYR HE1 . 31237 1 150 . 1 . 1 19 19 TYR HE2 H 1 6.83 0.005 . 3 . . 152 . A 19 TYR HE2 . 31237 1 151 . 1 . 1 19 19 TYR N N 15 118.8 0.05 . 1 . . 145 . A 19 TYR N . 31237 1 152 . 1 . 1 20 20 LYS H H 1 8.46 0.005 . 1 . . 153 . A 20 LYS H . 31237 1 153 . 1 . 1 20 20 LYS HA H 1 3.79 0.005 . 1 . . 155 . A 20 LYS HA . 31237 1 154 . 1 . 1 20 20 LYS HB2 H 1 1.66 0.005 . 2 . . 157 . A 20 LYS HB2 . 31237 1 155 . 1 . 1 20 20 LYS HB3 H 1 1.77 0.005 . 2 . . 156 . A 20 LYS HB3 . 31237 1 156 . 1 . 1 20 20 LYS HG2 H 1 0.77 0.005 . 2 . . 159 . A 20 LYS HG2 . 31237 1 157 . 1 . 1 20 20 LYS HG3 H 1 0.98 0.005 . 2 . . 158 . A 20 LYS HG3 . 31237 1 158 . 1 . 1 20 20 LYS HD2 H 1 1.38 0.005 . 2 . . 161 . A 20 LYS HD2 . 31237 1 159 . 1 . 1 20 20 LYS HD3 H 1 1.46 0.005 . 2 . . 160 . A 20 LYS HD3 . 31237 1 160 . 1 . 1 20 20 LYS HE2 H 1 2.78 0.005 . 2 . . 163 . A 20 LYS HE2 . 31237 1 161 . 1 . 1 20 20 LYS HE3 H 1 2.83 0.005 . 2 . . 162 . A 20 LYS HE3 . 31237 1 162 . 1 . 1 20 20 LYS HZ1 H 1 7.5 0.005 . 1 . . 164 . A 20 LYS HZ1 . 31237 1 163 . 1 . 1 20 20 LYS HZ2 H 1 7.5 0.005 . 1 . . 165 . A 20 LYS HZ2 . 31237 1 164 . 1 . 1 20 20 LYS HZ3 H 1 7.5 0.005 . 1 . . 166 . A 20 LYS HZ3 . 31237 1 165 . 1 . 1 20 20 LYS N N 15 120.6 0.05 . 1 . . 154 . A 20 LYS N . 31237 1 166 . 1 . 1 20 20 LYS NZ N 15 33.5 0.05 . 1 . . 167 . A 20 LYS NZ . 31237 1 stop_ save_