data_54046 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 54046 _Entry.Title ; EHEE_rd2_0005 N31D ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-10-08 _Entry.Accession_date 2026-10-08 _Entry.Last_release_date 2026-10-08 _Entry.Original_release_date 2026-10-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.13.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 'Miniprotein EHEE_rd2_0005 N31D (demidation product)' _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 Katerina Blejec . M. . 0009-0002-0965-5364 54046 2 Colin Smith . A. . 0000-0002-4651-167X 54046 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 54046 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 65 54046 '1H chemical shifts' 67 54046 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 . . 2026-10-22 . original BMRB . 54046 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 54045 'EHEE_rd2_0005 N31isoD' 54046 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 54046 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41725062 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Deamidation and isomerization to elusive isoaspartate in a computationally designed miniprotein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 35 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 e70508 _Citation.Page_last e70508 _Citation.Year 2026 _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 Katerina Blejec . M. . . 54046 1 2 Colin Smith . A. . . 54046 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'miniprotein, deamidation' 54046 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 54046 _Assembly.ID 1 _Assembly.Name 'EHEE_rd2_0005 N31D' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'EHEE_rd2_0005 N31D' 1 $entity_1 . . yes native yes no . . . 54046 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 54046 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'EHEE_rd2_0005 N31D' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MTTRYRFTDEEEARRAAKEW ARRGYQVHVTQDGTYWEVEV R ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details '21 residue N-term tag + 40 residue protein' _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'N31D (N52D with tag)' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . MET . 54046 1 2 . GLY . 54046 1 3 . SER . 54046 1 4 . SER . 54046 1 5 . HIS . 54046 1 6 . HIS . 54046 1 7 . HIS . 54046 1 8 . HIS . 54046 1 9 . HIS . 54046 1 10 . HIS . 54046 1 11 . SER . 54046 1 12 . SER . 54046 1 13 . GLY . 54046 1 14 . LEU . 54046 1 15 . VAL . 54046 1 16 . PRO . 54046 1 17 . ARG . 54046 1 18 . GLY . 54046 1 19 . SER . 54046 1 20 . HIS . 54046 1 21 . MET . 54046 1 22 . THR . 54046 1 23 . THR . 54046 1 24 . ARG . 54046 1 25 . TYR . 54046 1 26 . ARG . 54046 1 27 . PHE . 54046 1 28 . THR . 54046 1 29 . ASP . 54046 1 30 . GLU . 54046 1 31 . GLU . 54046 1 32 . GLU . 54046 1 33 . ALA . 54046 1 34 . ARG . 54046 1 35 . ARG . 54046 1 36 . ALA . 54046 1 37 . ALA . 54046 1 38 . LYS . 54046 1 39 . GLU . 54046 1 40 . TRP . 54046 1 41 . ALA . 54046 1 42 . ARG . 54046 1 43 . ARG . 54046 1 44 . GLY . 54046 1 45 . TYR . 54046 1 46 . GLN . 54046 1 47 . VAL . 54046 1 48 . HIS . 54046 1 49 . VAL . 54046 1 50 . THR . 54046 1 51 . GLN . 54046 1 52 . ASP . 54046 1 53 . GLY . 54046 1 54 . THR . 54046 1 55 . TYR . 54046 1 56 . TRP . 54046 1 57 . GLU . 54046 1 58 . VAL . 54046 1 59 . GLU . 54046 1 60 . VAL . 54046 1 61 . ARG . 54046 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 . MET 1 1 54046 1 . GLY 2 2 54046 1 . SER 3 3 54046 1 . SER 4 4 54046 1 . HIS 5 5 54046 1 . HIS 6 6 54046 1 . HIS 7 7 54046 1 . HIS 8 8 54046 1 . HIS 9 9 54046 1 . HIS 10 10 54046 1 . SER 11 11 54046 1 . SER 12 12 54046 1 . GLY 13 13 54046 1 . LEU 14 14 54046 1 . VAL 15 15 54046 1 . PRO 16 16 54046 1 . ARG 17 17 54046 1 . GLY 18 18 54046 1 . SER 19 19 54046 1 . HIS 20 20 54046 1 . MET 21 21 54046 1 . THR 22 22 54046 1 . THR 23 23 54046 1 . ARG 24 24 54046 1 . TYR 25 25 54046 1 . ARG 26 26 54046 1 . PHE 27 27 54046 1 . THR 28 28 54046 1 . ASP 29 29 54046 1 . GLU 30 30 54046 1 . GLU 31 31 54046 1 . GLU 32 32 54046 1 . ALA 33 33 54046 1 . ARG 34 34 54046 1 . ARG 35 35 54046 1 . ALA 36 36 54046 1 . ALA 37 37 54046 1 . LYS 38 38 54046 1 . GLU 39 39 54046 1 . TRP 40 40 54046 1 . ALA 41 41 54046 1 . ARG 42 42 54046 1 . ARG 43 43 54046 1 . GLY 44 44 54046 1 . TYR 45 45 54046 1 . GLN 46 46 54046 1 . VAL 47 47 54046 1 . HIS 48 48 54046 1 . VAL 49 49 54046 1 . THR 50 50 54046 1 . GLN 51 51 54046 1 . ASP 52 52 54046 1 . GLY 53 53 54046 1 . THR 54 54 54046 1 . TYR 55 55 54046 1 . TRP 56 56 54046 1 . GLU 57 57 54046 1 . VAL 58 58 54046 1 . GLU 59 59 54046 1 . VAL 60 60 54046 1 . ARG 61 61 54046 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 54046 _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 . . 'N/A (computationally designed)' . . . . . . . . . . . . . . . . . . . . . . 54046 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 54046 _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' . . . Escherichia coli . . . plasmid . . pet28b . . . 54046 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 54046 _Sample.ID 1 _Sample.Name 'EHEE_rd2_0005 post-heat' _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM sodium phosphate, 150 mM sodium chloride' _Sample.Aggregate_sample_number 1 _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 'EHEE_rd2_0005 N31D' '[U-100% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 54046 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 54046 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 54046 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 54046 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Room Temp' _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' 150 . mM 54046 1 pH 7.4 . pH 54046 1 pressure 1 . atm 54046 1 temperature 298 . K 54046 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 54046 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'Elevated Temp (70 degC)' _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' 150 . mM 54046 2 pH 7.4 . pH 54046 2 pressure 1 . atm 54046 2 temperature 343 . K 54046 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 54046 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 54046 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 54046 _Software.ID 2 _Software.Type . _Software.Name FitNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis, peak picking, peak assignment' . 54046 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 54046 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker NEO' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600 MHz' save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 54046 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54046 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54046 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 54046 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'water (25 degC)' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 'water (25 degC)' protons . . . . ppm 4.771 internal direct 1 . . . . . 54046 1 N 15 'water (25 degC)' protons . . . . ppm 4.771 internal indirect 1 . . . . . 54046 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 54046 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name 'water (70 degC)' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 'water (70 degC)' protons . . . . ppm 4.294 internal direct 1 . . . . . 54046 2 N 15 'water (70 degC)' protons . . . . ppm 4.294 internal indirect . . . . . . 54046 2 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 54046 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name EHEE_rd2_0005_N31D_RT _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-15N HSQC' . . . 54046 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 54046 1 2 $software_2 . . 54046 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 23 23 THR H H 1 8.439 . . 1 . . . . . 23 THR H . 54046 1 2 . 1 . 1 23 23 THR N N 15 120.252 . . 1 . . . . . 23 THR N . 54046 1 3 . 1 . 1 24 24 ARG H H 1 8.065 . . 1 . . . . . 24 ARG H . 54046 1 4 . 1 . 1 24 24 ARG N N 15 123.422 . . 1 . . . . . 24 ARG N . 54046 1 5 . 1 . 1 25 25 TYR H H 1 8.980 . . 1 . . . . . 25 TYR H . 54046 1 6 . 1 . 1 25 25 TYR N N 15 123.224 . . 1 . . . . . 25 TYR N . 54046 1 7 . 1 . 1 26 26 ARG H H 1 8.400 . . 1 . . . . . 26 ARG H . 54046 1 8 . 1 . 1 26 26 ARG N N 15 123.034 . . 1 . . . . . 26 ARG N . 54046 1 9 . 1 . 1 27 27 PHE H H 1 9.585 . . 1 . . . . . 27 PHE H . 54046 1 10 . 1 . 1 27 27 PHE N N 15 121.833 . . 1 . . . . . 27 PHE N . 54046 1 11 . 1 . 1 28 28 THR H H 1 9.108 . . 1 . . . . . 28 THR H . 54046 1 12 . 1 . 1 28 28 THR N N 15 111.335 . . 1 . . . . . 28 THR N . 54046 1 13 . 1 . 1 29 29 ASP H H 1 7.634 . . 1 . . . . . 29 ASP H . 54046 1 14 . 1 . 1 29 29 ASP N N 15 120.655 . . 1 . . . . . 29 ASP N . 54046 1 15 . 1 . 1 31 31 GLU H H 1 8.042 . . 1 . . . . . 31 GLU H . 54046 1 16 . 1 . 1 31 31 GLU N N 15 117.786 . . 1 . . . . . 31 GLU N . 54046 1 17 . 1 . 1 32 32 GLU H H 1 8.002 . . 1 . . . . . 32 GLU H . 54046 1 18 . 1 . 1 32 32 GLU N N 15 120.226 . . 1 . . . . . 32 GLU N . 54046 1 19 . 1 . 1 33 33 ALA H H 1 7.296 . . 1 . . . . . 33 ALA H . 54046 1 20 . 1 . 1 33 33 ALA N N 15 121.625 . . 1 . . . . . 33 ALA N . 54046 1 21 . 1 . 1 34 34 ARG H H 1 8.298 . . 1 . . . . . 34 ARG H . 54046 1 22 . 1 . 1 34 34 ARG N N 15 115.929 . . 1 . . . . . 34 ARG N . 54046 1 23 . 1 . 1 35 35 ARG H H 1 8.096 . . 1 . . . . . 35 ARG H . 54046 1 24 . 1 . 1 35 35 ARG N N 15 121.487 . . 1 . . . . . 35 ARG N . 54046 1 25 . 1 . 1 36 36 ALA H H 1 7.738 . . 1 . . . . . 36 ALA H . 54046 1 26 . 1 . 1 36 36 ALA N N 15 123.208 . . 1 . . . . . 36 ALA N . 54046 1 27 . 1 . 1 37 37 ALA H H 1 8.548 . . 1 . . . . . 37 ALA H . 54046 1 28 . 1 . 1 37 37 ALA N N 15 119.567 . . 1 . . . . . 37 ALA N . 54046 1 29 . 1 . 1 38 38 LYS H H 1 7.784 . . 1 . . . . . 38 LYS H . 54046 1 30 . 1 . 1 38 38 LYS N N 15 117.652 . . 1 . . . . . 38 LYS N . 54046 1 31 . 1 . 1 39 39 GLU H H 1 7.601 . . 1 . . . . . 39 GLU H . 54046 1 32 . 1 . 1 39 39 GLU N N 15 120.678 . . 1 . . . . . 39 GLU N . 54046 1 33 . 1 . 1 40 40 TRP H H 1 8.310 . . 1 . . . . . 40 TRP H . 54046 1 34 . 1 . 1 40 40 TRP HE1 H 1 9.992 . . 1 . . . . . 40 TRP HE1 . 54046 1 35 . 1 . 1 40 40 TRP N N 15 119.318 . . 1 . . . . . 40 TRP N . 54046 1 36 . 1 . 1 40 40 TRP NE1 N 15 128.996 . . 1 . . . . . 40 TRP NE1 . 54046 1 37 . 1 . 1 41 41 ALA H H 1 8.586 . . 1 . . . . . 41 ALA H . 54046 1 38 . 1 . 1 41 41 ALA N N 15 122.952 . . 1 . . . . . 41 ALA N . 54046 1 39 . 1 . 1 42 42 ARG H H 1 8.268 . . 1 . . . . . 42 ARG H . 54046 1 40 . 1 . 1 42 42 ARG N N 15 121.748 . . 1 . . . . . 42 ARG N . 54046 1 41 . 1 . 1 43 43 ARG H H 1 7.570 . . 1 . . . . . 43 ARG H . 54046 1 42 . 1 . 1 43 43 ARG N N 15 116.671 . . 1 . . . . . 43 ARG N . 54046 1 43 . 1 . 1 44 44 GLY H H 1 7.976 . . 1 . . . . . 44 GLY H . 54046 1 44 . 1 . 1 44 44 GLY N N 15 106.036 . . 1 . . . . . 44 GLY N . 54046 1 45 . 1 . 1 45 45 TYR H H 1 7.675 . . 1 . . . . . 45 TYR H . 54046 1 46 . 1 . 1 45 45 TYR N N 15 119.298 . . 1 . . . . . 45 TYR N . 54046 1 47 . 1 . 1 46 46 GLN H H 1 9.149 . . 1 . . . . . 46 GLN H . 54046 1 48 . 1 . 1 46 46 GLN HE21 H 1 6.870 . . . . . . . . 46 GLN HE21 . 54046 1 49 . 1 . 1 46 46 GLN HE22 H 1 7.719 . . . . . . . . 46 GLN HE22 . 54046 1 50 . 1 . 1 46 46 GLN N N 15 121.489 . . 1 . . . . . 46 GLN N . 54046 1 51 . 1 . 1 46 46 GLN NE2 N 15 113.082 . . 1 . . . . . 46 GLN NE2 . 54046 1 52 . 1 . 1 47 47 VAL H H 1 8.360 . . 1 . . . . . 47 VAL H . 54046 1 53 . 1 . 1 47 47 VAL N N 15 119.898 . . 1 . . . . . 47 VAL N . 54046 1 54 . 1 . 1 48 48 HIS H H 1 8.658 . . 1 . . . . . 48 HIS H . 54046 1 55 . 1 . 1 48 48 HIS N N 15 123.442 . . 1 . . . . . 48 HIS N . 54046 1 56 . 1 . 1 49 49 VAL H H 1 8.665 . . 1 . . . . . 49 VAL H . 54046 1 57 . 1 . 1 49 49 VAL N N 15 127.339 . . 1 . . . . . 49 VAL N . 54046 1 58 . 1 . 1 50 50 THR H H 1 9.302 . . 1 . . . . . 50 THR H . 54046 1 59 . 1 . 1 50 50 THR N N 15 120.993 . . 1 . . . . . 50 THR N . 54046 1 60 . 1 . 1 51 51 GLN HE21 H 1 6.596 . . . . . . . . 51 GLN HE21 . 54046 1 61 . 1 . 1 51 51 GLN HE22 H 1 6.944 . . . . . . . . 51 GLN HE22 . 54046 1 62 . 1 . 1 51 51 GLN NE2 N 15 110.711 . . 1 . . . . . 51 GLN NE2 . 54046 1 63 . 1 . 1 53 53 GLY H H 1 8.566 . . 1 . . . . . 53 GLY H . 54046 1 64 . 1 . 1 53 53 GLY N N 15 113.623 . . 1 . . . . . 53 GLY N . 54046 1 65 . 1 . 1 56 56 TRP H H 1 9.157 . . 1 . . . . . 56 TRP H . 54046 1 66 . 1 . 1 56 56 TRP HE1 H 1 9.988 . . 1 . . . . . 56 TRP HE1 . 54046 1 67 . 1 . 1 56 56 TRP N N 15 121.284 . . 1 . . . . . 56 TRP N . 54046 1 68 . 1 . 1 56 56 TRP NE1 N 15 129.350 . . 1 . . . . . 56 TRP NE1 . 54046 1 69 . 1 . 1 57 57 GLU H H 1 9.621 . . 1 . . . . . 57 GLU H . 54046 1 70 . 1 . 1 57 57 GLU N N 15 123.552 . . 1 . . . . . 57 GLU N . 54046 1 71 . 1 . 1 58 58 VAL H H 1 9.481 . . 1 . . . . . 58 VAL H . 54046 1 72 . 1 . 1 58 58 VAL N N 15 125.047 . . 1 . . . . . 58 VAL N . 54046 1 73 . 1 . 1 59 59 GLU H H 1 9.197 . . 1 . . . . . 59 GLU H . 54046 1 74 . 1 . 1 59 59 GLU N N 15 128.911 . . 1 . . . . . 59 GLU N . 54046 1 75 . 1 . 1 60 60 VAL H H 1 8.788 . . 1 . . . . . 60 VAL H . 54046 1 76 . 1 . 1 60 60 VAL N N 15 126.857 . . 1 . . . . . 60 VAL N . 54046 1 77 . 1 . 1 61 61 ARG H H 1 8.982 . . 1 . . . . . 61 ARG H . 54046 1 78 . 1 . 1 61 61 ARG N N 15 131.805 . . 1 . . . . . 61 ARG N . 54046 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 54046 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name EHEE_rd2_0005_N31D_70C _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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 2 '2D 1H-15N HSQC' . . . 54046 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 54046 2 2 $software_2 . . 54046 2 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 25 25 TYR H H 1 8.794 . . 1 . . . . . 25 TYR H . 54046 2 2 . 1 . 1 25 25 TYR N N 15 122.743 . . 1 . . . . . 25 TYR N . 54046 2 3 . 1 . 1 27 27 PHE H H 1 9.395 . . 1 . . . . . 27 PHE H . 54046 2 4 . 1 . 1 27 27 PHE N N 15 121.315 . . 1 . . . . . 27 PHE N . 54046 2 5 . 1 . 1 31 31 GLU H H 1 7.913 . . 1 . . . . . 31 GLU H . 54046 2 6 . 1 . 1 31 31 GLU N N 15 118.014 . . 1 . . . . . 31 GLU N . 54046 2 7 . 1 . 1 32 32 GLU H H 1 7.669 . . 1 . . . . . 32 GLU H . 54046 2 8 . 1 . 1 32 32 GLU N N 15 119.545 . . 1 . . . . . 32 GLU N . 54046 2 9 . 1 . 1 33 33 ALA H H 1 7.100 . . 1 . . . . . 33 ALA H . 54046 2 10 . 1 . 1 33 33 ALA N N 15 120.920 . . 1 . . . . . 33 ALA N . 54046 2 11 . 1 . 1 34 34 ARG H H 1 8.064 . . 1 . . . . . 34 ARG H . 54046 2 12 . 1 . 1 34 34 ARG N N 15 115.790 . . 1 . . . . . 34 ARG N . 54046 2 13 . 1 . 1 35 35 ARG H H 1 7.911 . . 1 . . . . . 35 ARG H . 54046 2 14 . 1 . 1 35 35 ARG N N 15 120.624 . . 1 . . . . . 35 ARG N . 54046 2 15 . 1 . 1 36 36 ALA H H 1 7.624 . . 1 . . . . . 36 ALA H . 54046 2 16 . 1 . 1 36 36 ALA N N 15 122.553 . . 1 . . . . . 36 ALA N . 54046 2 17 . 1 . 1 37 37 ALA H H 1 8.332 . . 1 . . . . . 37 ALA H . 54046 2 18 . 1 . 1 37 37 ALA N N 15 119.028 . . 1 . . . . . 37 ALA N . 54046 2 19 . 1 . 1 38 38 LYS H H 1 7.668 . . 1 . . . . . 38 LYS H . 54046 2 20 . 1 . 1 38 38 LYS N N 15 117.163 . . 1 . . . . . 38 LYS N . 54046 2 21 . 1 . 1 39 39 GLU H H 1 7.586 . . 1 . . . . . 39 GLU H . 54046 2 22 . 1 . 1 39 39 GLU N N 15 119.940 . . 1 . . . . . 39 GLU N . 54046 2 23 . 1 . 1 40 40 TRP H H 1 8.093 . . 1 . . . . . 40 TRP H . 54046 2 24 . 1 . 1 40 40 TRP N N 15 118.778 . . 1 . . . . . 40 TRP N . 54046 2 25 . 1 . 1 41 41 ALA H H 1 8.450 . . 1 . . . . . 41 ALA H . 54046 2 26 . 1 . 1 41 41 ALA N N 15 123.042 . . 1 . . . . . 41 ALA N . 54046 2 27 . 1 . 1 42 42 ARG H H 1 8.079 . . 1 . . . . . 42 ARG H . 54046 2 28 . 1 . 1 42 42 ARG N N 15 120.120 . . 1 . . . . . 42 ARG N . 54046 2 29 . 1 . 1 43 43 ARG H H 1 7.428 . . 1 . . . . . 43 ARG H . 54046 2 30 . 1 . 1 43 43 ARG N N 15 116.640 . . 1 . . . . . 43 ARG N . 54046 2 31 . 1 . 1 44 44 GLY H H 1 7.812 . . 1 . . . . . 44 GLY H . 54046 2 32 . 1 . 1 44 44 GLY N N 15 105.571 . . 1 . . . . . 44 GLY N . 54046 2 33 . 1 . 1 45 45 TYR H H 1 7.477 . . 1 . . . . . 45 TYR H . 54046 2 34 . 1 . 1 45 45 TYR N N 15 118.979 . . 1 . . . . . 45 TYR N . 54046 2 35 . 1 . 1 46 46 GLN H H 1 8.973 . . 1 . . . . . 46 GLN H . 54046 2 36 . 1 . 1 46 46 GLN N N 15 121.488 . . 1 . . . . . 46 GLN N . 54046 2 37 . 1 . 1 47 47 VAL H H 1 7.998 . . 1 . . . . . 47 VAL H . 54046 2 38 . 1 . 1 47 47 VAL N N 15 119.669 . . 1 . . . . . 47 VAL N . 54046 2 39 . 1 . 1 48 48 HIS H H 1 8.607 . . 1 . . . . . 48 HIS H . 54046 2 40 . 1 . 1 48 48 HIS N N 15 124.167 . . 1 . . . . . 48 HIS N . 54046 2 41 . 1 . 1 50 50 THR H H 1 9.094 . . 1 . . . . . 50 THR H . 54046 2 42 . 1 . 1 50 50 THR N N 15 121.046 . . 1 . . . . . 50 THR N . 54046 2 43 . 1 . 1 56 56 TRP H H 1 8.948 . . 1 . . . . . 56 TRP H . 54046 2 44 . 1 . 1 56 56 TRP N N 15 121.232 . . 1 . . . . . 56 TRP N . 54046 2 45 . 1 . 1 57 57 GLU H H 1 9.376 . . 1 . . . . . 57 GLU H . 54046 2 46 . 1 . 1 57 57 GLU N N 15 123.513 . . 1 . . . . . 57 GLU N . 54046 2 47 . 1 . 1 58 58 VAL H H 1 9.193 . . 1 . . . . . 58 VAL H . 54046 2 48 . 1 . 1 58 58 VAL N N 15 124.546 . . 1 . . . . . 58 VAL N . 54046 2 49 . 1 . 1 59 59 GLU H H 1 9.051 . . 1 . . . . . 59 GLU H . 54046 2 50 . 1 . 1 59 59 GLU N N 15 128.614 . . 1 . . . . . 59 GLU N . 54046 2 51 . 1 . 1 60 60 VAL H H 1 8.421 . . 1 . . . . . 60 VAL H . 54046 2 52 . 1 . 1 60 60 VAL N N 15 125.941 . . 1 . . . . . 60 VAL N . 54046 2 53 . 1 . 1 61 61 ARG H H 1 8.665 . . 1 . . . . . 61 ARG H . 54046 2 54 . 1 . 1 61 61 ARG N N 15 131.106 . . 1 . . . . . 61 ARG N . 54046 2 stop_ save_