data_25708 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25708 _Entry.Title ; Methyl and backbone amide resonances of ubiquitin S65E ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-14 _Entry.Accession_date 2015-07-14 _Entry.Last_release_date 2015-08-14 _Entry.Original_release_date 2015-08-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Gary Shaw . S. . . 25708 2 Tara Condos . E.C. . . 25708 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 25708 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 45 25708 '15N chemical shifts' 74 25708 '1H chemical shifts' 209 25708 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-08-09 2015-07-14 update BMRB 'update entry citation' 25708 1 . . 2015-08-14 2015-07-14 original author 'original release' 25708 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25707 'Ub in complex with parkin R0RBR' 25708 BMRB 25709 'Ub S65E in complex with parkin R0RBR' 25708 BMRB 4769 'Backbone 1H, 13C and 15N assignments for yeast ubiquitin at pH 7.5' 25708 PDB 5C1Z . 25708 PDB 5C23 . 25708 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25708 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26254304 _Citation.Full_citation . _Citation.Title ; Disruption of the autoinhibited state primes the E3 ligase parkin for activation and catalysis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full . _Citation.Journal_volume 34 _Citation.Journal_issue 20 _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 2506 _Citation.Page_last 2521 _Citation.Year 2015 _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 Atul Kumar . . . . 25708 1 2 Jacob Aguirre . D. . . 25708 1 3 Tara Condos . EC . . 25708 1 4 'R. Julio' Martinez-Torres . . . . 25708 1 5 Viduth Chaugule . K. . . 25708 1 6 Rachel Toth . . . . 25708 1 7 Ramasubramanian Sundaramoorthy . . . . 25708 1 8 Pascal Mercier . . . . 25708 1 9 Axel Knebel . . . . 25708 1 10 Donald Spratt . E. . . 25708 1 11 Kathryn Barber . R. . . 25708 1 12 Gary Shaw . S. . . 25708 1 13 Helen Walden . . . . 25708 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25708 _Assembly.ID 1 _Assembly.Name 'Ub S65E' _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 'Ub S65E' 1 $Ub_S65E A . yes native no no . . . 25708 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 5C1Z . . 'X-ray crystallography' . 'Structure used for Ub docking to parkin' . 25708 1 yes PDB 5C23 . . 'X-ray crystallography' . 'Structure used for Ub docking to parkin' . 25708 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ub_S65E _Entity.Sf_category entity _Entity.Sf_framecode Ub_S65E _Entity.Entry_ID 25708 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ub_S65E _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 ; SNAMQIFVKTLTGKTITLEV ESSDTIDNVKSKIQDKEGIP PDQQRLIFAGKQLEDGRTLS DYNIQKEETLHLVLRLRGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _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 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation S65E _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 -2 SER . 25708 1 2 -1 ASN . 25708 1 3 0 ALA . 25708 1 4 1 MET . 25708 1 5 2 GLN . 25708 1 6 3 ILE . 25708 1 7 4 PHE . 25708 1 8 5 VAL . 25708 1 9 6 LYS . 25708 1 10 7 THR . 25708 1 11 8 LEU . 25708 1 12 9 THR . 25708 1 13 10 GLY . 25708 1 14 11 LYS . 25708 1 15 12 THR . 25708 1 16 13 ILE . 25708 1 17 14 THR . 25708 1 18 15 LEU . 25708 1 19 16 GLU . 25708 1 20 17 VAL . 25708 1 21 18 GLU . 25708 1 22 19 SER . 25708 1 23 20 SER . 25708 1 24 21 ASP . 25708 1 25 22 THR . 25708 1 26 23 ILE . 25708 1 27 24 ASP . 25708 1 28 25 ASN . 25708 1 29 26 VAL . 25708 1 30 27 LYS . 25708 1 31 28 SER . 25708 1 32 29 LYS . 25708 1 33 30 ILE . 25708 1 34 31 GLN . 25708 1 35 32 ASP . 25708 1 36 33 LYS . 25708 1 37 34 GLU . 25708 1 38 35 GLY . 25708 1 39 36 ILE . 25708 1 40 37 PRO . 25708 1 41 38 PRO . 25708 1 42 39 ASP . 25708 1 43 40 GLN . 25708 1 44 41 GLN . 25708 1 45 42 ARG . 25708 1 46 43 LEU . 25708 1 47 44 ILE . 25708 1 48 45 PHE . 25708 1 49 46 ALA . 25708 1 50 47 GLY . 25708 1 51 48 LYS . 25708 1 52 49 GLN . 25708 1 53 50 LEU . 25708 1 54 51 GLU . 25708 1 55 52 ASP . 25708 1 56 53 GLY . 25708 1 57 54 ARG . 25708 1 58 55 THR . 25708 1 59 56 LEU . 25708 1 60 57 SER . 25708 1 61 58 ASP . 25708 1 62 59 TYR . 25708 1 63 60 ASN . 25708 1 64 61 ILE . 25708 1 65 62 GLN . 25708 1 66 63 LYS . 25708 1 67 64 GLU . 25708 1 68 65 GLU . 25708 1 69 66 THR . 25708 1 70 67 LEU . 25708 1 71 68 HIS . 25708 1 72 69 LEU . 25708 1 73 70 VAL . 25708 1 74 71 LEU . 25708 1 75 72 ARG . 25708 1 76 73 LEU . 25708 1 77 74 ARG . 25708 1 78 75 GLY . 25708 1 79 76 GLY . 25708 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 . SER 1 1 25708 1 . ASN 2 2 25708 1 . ALA 3 3 25708 1 . MET 4 4 25708 1 . GLN 5 5 25708 1 . ILE 6 6 25708 1 . PHE 7 7 25708 1 . VAL 8 8 25708 1 . LYS 9 9 25708 1 . THR 10 10 25708 1 . LEU 11 11 25708 1 . THR 12 12 25708 1 . GLY 13 13 25708 1 . LYS 14 14 25708 1 . THR 15 15 25708 1 . ILE 16 16 25708 1 . THR 17 17 25708 1 . LEU 18 18 25708 1 . GLU 19 19 25708 1 . VAL 20 20 25708 1 . GLU 21 21 25708 1 . SER 22 22 25708 1 . SER 23 23 25708 1 . ASP 24 24 25708 1 . THR 25 25 25708 1 . ILE 26 26 25708 1 . ASP 27 27 25708 1 . ASN 28 28 25708 1 . VAL 29 29 25708 1 . LYS 30 30 25708 1 . SER 31 31 25708 1 . LYS 32 32 25708 1 . ILE 33 33 25708 1 . GLN 34 34 25708 1 . ASP 35 35 25708 1 . LYS 36 36 25708 1 . GLU 37 37 25708 1 . GLY 38 38 25708 1 . ILE 39 39 25708 1 . PRO 40 40 25708 1 . PRO 41 41 25708 1 . ASP 42 42 25708 1 . GLN 43 43 25708 1 . GLN 44 44 25708 1 . ARG 45 45 25708 1 . LEU 46 46 25708 1 . ILE 47 47 25708 1 . PHE 48 48 25708 1 . ALA 49 49 25708 1 . GLY 50 50 25708 1 . LYS 51 51 25708 1 . GLN 52 52 25708 1 . LEU 53 53 25708 1 . GLU 54 54 25708 1 . ASP 55 55 25708 1 . GLY 56 56 25708 1 . ARG 57 57 25708 1 . THR 58 58 25708 1 . LEU 59 59 25708 1 . SER 60 60 25708 1 . ASP 61 61 25708 1 . TYR 62 62 25708 1 . ASN 63 63 25708 1 . ILE 64 64 25708 1 . GLN 65 65 25708 1 . LYS 66 66 25708 1 . GLU 67 67 25708 1 . GLU 68 68 25708 1 . THR 69 69 25708 1 . LEU 70 70 25708 1 . HIS 71 71 25708 1 . LEU 72 72 25708 1 . VAL 73 73 25708 1 . LEU 74 74 25708 1 . ARG 75 75 25708 1 . LEU 76 76 25708 1 . ARG 77 77 25708 1 . GLY 78 78 25708 1 . GLY 79 79 25708 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 25708 _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 $Ub_S65E . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 25708 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 25708 _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 $Ub_S65E . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet28a . . . 25708 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25708 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Ub S65E' '[U-99% 13C; U-99% 15N]' . . 1 $Ub_S65E . . 300 . . uM . . . . 25708 1 2 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 25708 1 3 'Sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25708 1 4 TCEP 'natural abundance' . . . . . . 500 . . uM . . . . 25708 1 5 Imidazole 'natural abundance' . . . . . . 500 . . uM . . . . 25708 1 6 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 25708 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25708 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25708 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 25708 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 25708 1 pH 7.0 . pH 25708 1 pressure 1 . atm 25708 1 temperature 298.15 . K 25708 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25708 _Software.ID 1 _Software.Name NMRView _Software.Version 8.2.36 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25708 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25708 1 'peak picking' 25708 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 25708 _Software.ID 2 _Software.Name VNMRJ _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25708 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25708 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25708 _Software.ID 3 _Software.Name NMRPipe _Software.Version 2010.260.15.01 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25708 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25708 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25708 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 25708 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 25708 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 25708 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HMQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25708 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25708 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25708 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25708 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Ub S65E methyl chemical shifts were assigned by comparison with free WT Ub methyl chemical shifts (BMRB ID 4769). Backbone amide chemical shifts were assigned with the acquired 2D 1H-15N HSQC and 3D HNCA, and were cross-checked with WT Ub (ID 4769). ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25708 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25708 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25708 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_Ub_S65E_methyl_resonances _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Ub_S65E_methyl_resonances _Assigned_chem_shift_list.Entry_ID 25708 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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-13C HMQC aliphatic' . . . 25708 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 MET HE1 H 1 1.6475 0.00021 . 1 . . . . 1 MET HE1 . 25708 1 2 . 1 1 4 4 MET HE2 H 1 1.6475 0.00021 . 1 . . . . 1 MET HE1 . 25708 1 3 . 1 1 4 4 MET HE3 H 1 1.6475 0.00021 . 1 . . . . 1 MET HE1 . 25708 1 4 . 1 1 4 4 MET CE C 13 17.5688 0.02000 . 1 . . . . 1 MET CE . 25708 1 5 . 1 1 6 6 ILE HG21 H 1 0.6248 0.00021 . 1 . . . . 3 ILE HG21 . 25708 1 6 . 1 1 6 6 ILE HG22 H 1 0.6248 0.00021 . 1 . . . . 3 ILE HG21 . 25708 1 7 . 1 1 6 6 ILE HG23 H 1 0.6248 0.00021 . 1 . . . . 3 ILE HG21 . 25708 1 8 . 1 1 6 6 ILE HD11 H 1 0.5975 0.00021 . 1 . . . . 3 ILE HD11 . 25708 1 9 . 1 1 6 6 ILE HD12 H 1 0.5975 0.00021 . 1 . . . . 3 ILE HD11 . 25708 1 10 . 1 1 6 6 ILE HD13 H 1 0.5975 0.00021 . 1 . . . . 3 ILE HD11 . 25708 1 11 . 1 1 6 6 ILE CG2 C 13 17.8154 0.02000 . 1 . . . . 3 ILE CG2 . 25708 1 12 . 1 1 6 6 ILE CD1 C 13 14.2017 0.02000 . 1 . . . . 3 ILE CD1 . 25708 1 13 . 1 1 8 8 VAL HG11 H 1 0.7254 0.00021 . 2 . . . . 5 VAL HG11 . 25708 1 14 . 1 1 8 8 VAL HG12 H 1 0.7254 0.00021 . 2 . . . . 5 VAL HG11 . 25708 1 15 . 1 1 8 8 VAL HG13 H 1 0.7254 0.00021 . 2 . . . . 5 VAL HG11 . 25708 1 16 . 1 1 8 8 VAL HG21 H 1 0.7038 0.00021 . 2 . . . . 5 VAL HG21 . 25708 1 17 . 1 1 8 8 VAL HG22 H 1 0.7038 0.00021 . 2 . . . . 5 VAL HG21 . 25708 1 18 . 1 1 8 8 VAL HG23 H 1 0.7038 0.00021 . 2 . . . . 5 VAL HG21 . 25708 1 19 . 1 1 8 8 VAL CG1 C 13 20.9270 0.02000 . 2 . . . . 5 VAL CG1 . 25708 1 20 . 1 1 8 8 VAL CG2 C 13 22.2071 0.02000 . 2 . . . . 5 VAL CG2 . 25708 1 21 . 1 1 10 10 THR HG21 H 1 1.1712 0.00021 . 1 . . . . 7 THR HG21 . 25708 1 22 . 1 1 10 10 THR HG22 H 1 1.1712 0.00021 . 1 . . . . 7 THR HG21 . 25708 1 23 . 1 1 10 10 THR HG23 H 1 1.1712 0.00021 . 1 . . . . 7 THR HG21 . 25708 1 24 . 1 1 10 10 THR CG2 C 13 21.4808 0.02000 . 1 . . . . 7 THR CG2 . 25708 1 25 . 1 1 11 11 LEU HD11 H 1 1.0403 0.00021 . 2 . . . . 8 LEU HD11 . 25708 1 26 . 1 1 11 11 LEU HD12 H 1 1.0403 0.00021 . 2 . . . . 8 LEU HD11 . 25708 1 27 . 1 1 11 11 LEU HD13 H 1 1.0403 0.00021 . 2 . . . . 8 LEU HD11 . 25708 1 28 . 1 1 11 11 LEU HD21 H 1 0.9742 0.00021 . 2 . . . . 8 LEU HD21 . 25708 1 29 . 1 1 11 11 LEU HD22 H 1 0.9742 0.00021 . 2 . . . . 8 LEU HD21 . 25708 1 30 . 1 1 11 11 LEU HD23 H 1 0.9742 0.00021 . 2 . . . . 8 LEU HD21 . 25708 1 31 . 1 1 11 11 LEU CD1 C 13 25.4079 0.02000 . 2 . . . . 8 LEU CD1 . 25708 1 32 . 1 1 11 11 LEU CD2 C 13 23.7764 0.02000 . 2 . . . . 8 LEU CD2 . 25708 1 33 . 1 1 12 12 THR HG21 H 1 1.2558 0.00021 . 1 . . . . 9 THR HG21 . 25708 1 34 . 1 1 12 12 THR HG22 H 1 1.2558 0.00021 . 1 . . . . 9 THR HG21 . 25708 1 35 . 1 1 12 12 THR HG23 H 1 1.2558 0.00021 . 1 . . . . 9 THR HG21 . 25708 1 36 . 1 1 12 12 THR CG2 C 13 21.8984 0.02000 . 1 . . . . 9 THR CG2 . 25708 1 37 . 1 1 15 15 THR HG21 H 1 1.0558 0.00021 . 1 . . . . 12 THR HG21 . 25708 1 38 . 1 1 15 15 THR HG22 H 1 1.0558 0.00021 . 1 . . . . 12 THR HG21 . 25708 1 39 . 1 1 15 15 THR HG23 H 1 1.0558 0.00021 . 1 . . . . 12 THR HG21 . 25708 1 40 . 1 1 15 15 THR CG2 C 13 21.9957 0.02000 . 1 . . . . 12 THR CG2 . 25708 1 41 . 1 1 16 16 ILE HG21 H 1 0.8672 0.00021 . 1 . . . . 13 ILE HG21 . 25708 1 42 . 1 1 16 16 ILE HG22 H 1 0.8672 0.00021 . 1 . . . . 13 ILE HG21 . 25708 1 43 . 1 1 16 16 ILE HG23 H 1 0.8672 0.00021 . 1 . . . . 13 ILE HG21 . 25708 1 44 . 1 1 16 16 ILE HD11 H 1 0.7870 0.00021 . 1 . . . . 13 ILE HD11 . 25708 1 45 . 1 1 16 16 ILE HD12 H 1 0.7870 0.00021 . 1 . . . . 13 ILE HD11 . 25708 1 46 . 1 1 16 16 ILE HD13 H 1 0.7870 0.00021 . 1 . . . . 13 ILE HD11 . 25708 1 47 . 1 1 16 16 ILE CG2 C 13 17.7828 0.02000 . 1 . . . . 13 ILE CG2 . 25708 1 48 . 1 1 16 16 ILE CD1 C 13 13.6410 0.02000 . 1 . . . . 13 ILE CD1 . 25708 1 49 . 1 1 17 17 THR HG21 H 1 1.0829 0.00021 . 1 . . . . 14 THR HG21 . 25708 1 50 . 1 1 17 17 THR HG22 H 1 1.0829 0.00021 . 1 . . . . 14 THR HG21 . 25708 1 51 . 1 1 17 17 THR HG23 H 1 1.0829 0.00021 . 1 . . . . 14 THR HG21 . 25708 1 52 . 1 1 17 17 THR CG2 C 13 21.7614 0.02000 . 1 . . . . 14 THR CG2 . 25708 1 53 . 1 1 18 18 LEU HD11 H 1 0.7054 0.00021 . 2 . . . . 15 LEU HD11 . 25708 1 54 . 1 1 18 18 LEU HD12 H 1 0.7054 0.00021 . 2 . . . . 15 LEU HD11 . 25708 1 55 . 1 1 18 18 LEU HD13 H 1 0.7054 0.00021 . 2 . . . . 15 LEU HD11 . 25708 1 56 . 1 1 18 18 LEU HD21 H 1 0.7431 0.00021 . 2 . . . . 15 LEU HD21 . 25708 1 57 . 1 1 18 18 LEU HD22 H 1 0.7431 0.00021 . 2 . . . . 15 LEU HD21 . 25708 1 58 . 1 1 18 18 LEU HD23 H 1 0.7431 0.00021 . 2 . . . . 15 LEU HD21 . 25708 1 59 . 1 1 18 18 LEU CD1 C 13 27.1661 0.02000 . 2 . . . . 15 LEU CD1 . 25708 1 60 . 1 1 18 18 LEU CD2 C 13 24.2250 0.02000 . 2 . . . . 15 LEU CD2 . 25708 1 61 . 1 1 20 20 VAL HG11 H 1 0.6754 0.00021 . 2 . . . . 17 VAL HG11 . 25708 1 62 . 1 1 20 20 VAL HG12 H 1 0.6754 0.00021 . 2 . . . . 17 VAL HG11 . 25708 1 63 . 1 1 20 20 VAL HG13 H 1 0.6754 0.00021 . 2 . . . . 17 VAL HG11 . 25708 1 64 . 1 1 20 20 VAL HG21 H 1 0.4425 0.00021 . 2 . . . . 17 VAL HG21 . 25708 1 65 . 1 1 20 20 VAL HG22 H 1 0.4425 0.00021 . 2 . . . . 17 VAL HG21 . 25708 1 66 . 1 1 20 20 VAL HG23 H 1 0.4425 0.00021 . 2 . . . . 17 VAL HG21 . 25708 1 67 . 1 1 20 20 VAL CG1 C 13 22.3835 0.02000 . 2 . . . . 17 VAL CG1 . 25708 1 68 . 1 1 20 20 VAL CG2 C 13 19.2747 0.02000 . 2 . . . . 17 VAL CG2 . 25708 1 69 . 1 1 25 25 THR HG21 H 1 1.2634 0.00021 . 1 . . . . 22 THR HG21 . 25708 1 70 . 1 1 25 25 THR HG22 H 1 1.2634 0.00021 . 1 . . . . 22 THR HG21 . 25708 1 71 . 1 1 25 25 THR HG23 H 1 1.2634 0.00021 . 1 . . . . 22 THR HG21 . 25708 1 72 . 1 1 25 25 THR CG2 C 13 22.1854 0.02000 . 1 . . . . 22 THR CG2 . 25708 1 73 . 1 1 26 26 ILE HG21 H 1 0.7780 0.00021 . 1 . . . . 23 ILE HG21 . 25708 1 74 . 1 1 26 26 ILE HG22 H 1 0.7780 0.00021 . 1 . . . . 23 ILE HG21 . 25708 1 75 . 1 1 26 26 ILE HG23 H 1 0.7780 0.00021 . 1 . . . . 23 ILE HG21 . 25708 1 76 . 1 1 26 26 ILE HD11 H 1 0.5753 0.00021 . 1 . . . . 23 ILE HD11 . 25708 1 77 . 1 1 26 26 ILE HD12 H 1 0.5753 0.00021 . 1 . . . . 23 ILE HD11 . 25708 1 78 . 1 1 26 26 ILE HD13 H 1 0.5753 0.00021 . 1 . . . . 23 ILE HD11 . 25708 1 79 . 1 1 26 26 ILE CG2 C 13 18.1581 0.02000 . 1 . . . . 23 ILE CG2 . 25708 1 80 . 1 1 26 26 ILE CD1 C 13 9.4443 0.02000 . 1 . . . . 23 ILE CD1 . 25708 1 81 . 1 1 29 29 VAL HG11 H 1 0.8671 0.00021 . 2 . . . . 26 VAL HG11 . 25708 1 82 . 1 1 29 29 VAL HG12 H 1 0.8671 0.00021 . 2 . . . . 26 VAL HG11 . 25708 1 83 . 1 1 29 29 VAL HG13 H 1 0.8671 0.00021 . 2 . . . . 26 VAL HG11 . 25708 1 84 . 1 1 29 29 VAL HG21 H 1 0.6947 0.00021 . 2 . . . . 26 VAL HG21 . 25708 1 85 . 1 1 29 29 VAL HG22 H 1 0.6947 0.00021 . 2 . . . . 26 VAL HG21 . 25708 1 86 . 1 1 29 29 VAL HG23 H 1 0.6947 0.00021 . 2 . . . . 26 VAL HG21 . 25708 1 87 . 1 1 29 29 VAL CG1 C 13 23.3128 0.02000 . 2 . . . . 26 VAL CG1 . 25708 1 88 . 1 1 29 29 VAL CG2 C 13 21.5126 0.02000 . 2 . . . . 26 VAL CG2 . 25708 1 89 . 1 1 33 33 ILE HG21 H 1 0.6915 0.00021 . 1 . . . . 30 ILE HG21 . 25708 1 90 . 1 1 33 33 ILE HG22 H 1 0.6915 0.00021 . 1 . . . . 30 ILE HG21 . 25708 1 91 . 1 1 33 33 ILE HG23 H 1 0.6915 0.00021 . 1 . . . . 30 ILE HG21 . 25708 1 92 . 1 1 33 33 ILE HD11 H 1 0.8905 0.00021 . 1 . . . . 30 ILE HD11 . 25708 1 93 . 1 1 33 33 ILE HD12 H 1 0.8905 0.00021 . 1 . . . . 30 ILE HD11 . 25708 1 94 . 1 1 33 33 ILE HD13 H 1 0.8905 0.00021 . 1 . . . . 30 ILE HD11 . 25708 1 95 . 1 1 33 33 ILE CG2 C 13 17.0830 0.02000 . 1 . . . . 30 ILE CG2 . 25708 1 96 . 1 1 33 33 ILE CD1 C 13 15.2387 0.02000 . 1 . . . . 30 ILE CD1 . 25708 1 97 . 1 1 39 39 ILE HG21 H 1 0.9283 0.00021 . 1 . . . . 36 ILE HG21 . 25708 1 98 . 1 1 39 39 ILE HG22 H 1 0.9283 0.00021 . 1 . . . . 36 ILE HG21 . 25708 1 99 . 1 1 39 39 ILE HG23 H 1 0.9283 0.00021 . 1 . . . . 36 ILE HG21 . 25708 1 100 . 1 1 39 39 ILE HD11 H 1 0.7148 0.00021 . 1 . . . . 36 ILE HD11 . 25708 1 101 . 1 1 39 39 ILE HD12 H 1 0.7148 0.00021 . 1 . . . . 36 ILE HD11 . 25708 1 102 . 1 1 39 39 ILE HD13 H 1 0.7148 0.00021 . 1 . . . . 36 ILE HD11 . 25708 1 103 . 1 1 39 39 ILE CG2 C 13 17.7034 0.02000 . 1 . . . . 36 ILE CG2 . 25708 1 104 . 1 1 39 39 ILE CD1 C 13 14.4616 0.02000 . 1 . . . . 36 ILE CD1 . 25708 1 105 . 1 1 46 46 LEU HD11 H 1 0.7404 0.00021 . 2 . . . . 43 LEU HD11 . 25708 1 106 . 1 1 46 46 LEU HD12 H 1 0.7404 0.00021 . 2 . . . . 43 LEU HD11 . 25708 1 107 . 1 1 46 46 LEU HD13 H 1 0.7404 0.00021 . 2 . . . . 43 LEU HD11 . 25708 1 108 . 1 1 46 46 LEU HD21 H 1 0.7873 0.00021 . 2 . . . . 43 LEU HD21 . 25708 1 109 . 1 1 46 46 LEU HD22 H 1 0.7873 0.00021 . 2 . . . . 43 LEU HD21 . 25708 1 110 . 1 1 46 46 LEU HD23 H 1 0.7873 0.00021 . 2 . . . . 43 LEU HD21 . 25708 1 111 . 1 1 46 46 LEU CD1 C 13 26.1833 0.02000 . 2 . . . . 43 LEU CD1 . 25708 1 112 . 1 1 46 46 LEU CD2 C 13 24.2459 0.02000 . 2 . . . . 43 LEU CD2 . 25708 1 113 . 1 1 47 47 ILE HG21 H 1 0.6729 0.00021 . 1 . . . . 44 ILE HG21 . 25708 1 114 . 1 1 47 47 ILE HG22 H 1 0.6729 0.00021 . 1 . . . . 44 ILE HG21 . 25708 1 115 . 1 1 47 47 ILE HG23 H 1 0.6729 0.00021 . 1 . . . . 44 ILE HG21 . 25708 1 116 . 1 1 47 47 ILE HD11 H 1 0.6550 0.00021 . 1 . . . . 44 ILE HD11 . 25708 1 117 . 1 1 47 47 ILE HD12 H 1 0.6550 0.00021 . 1 . . . . 44 ILE HD11 . 25708 1 118 . 1 1 47 47 ILE HD13 H 1 0.6550 0.00021 . 1 . . . . 44 ILE HD11 . 25708 1 119 . 1 1 47 47 ILE CG2 C 13 17.5222 0.02000 . 1 . . . . 44 ILE CG2 . 25708 1 120 . 1 1 47 47 ILE CD1 C 13 12.4796 0.02000 . 1 . . . . 44 ILE CD1 . 25708 1 121 . 1 1 49 49 ALA HB1 H 1 0.8458 0.00021 . 1 . . . . 46 ALA HB1 . 25708 1 122 . 1 1 49 49 ALA HB2 H 1 0.8458 0.00021 . 1 . . . . 46 ALA HB1 . 25708 1 123 . 1 1 49 49 ALA HB3 H 1 0.8458 0.00021 . 1 . . . . 46 ALA HB1 . 25708 1 124 . 1 1 49 49 ALA CB C 13 16.3865 0.02000 . 1 . . . . 46 ALA CB . 25708 1 125 . 1 1 53 53 LEU HD11 H 1 0.5106 0.00021 . 2 . . . . 50 LEU HD11 . 25708 1 126 . 1 1 53 53 LEU HD12 H 1 0.5106 0.00021 . 2 . . . . 50 LEU HD11 . 25708 1 127 . 1 1 53 53 LEU HD13 H 1 0.5106 0.00021 . 2 . . . . 50 LEU HD11 . 25708 1 128 . 1 1 53 53 LEU HD21 H 1 -0.1595 0.00021 . 2 . . . . 50 LEU HD21 . 25708 1 129 . 1 1 53 53 LEU HD22 H 1 -0.1595 0.00021 . 2 . . . . 50 LEU HD21 . 25708 1 130 . 1 1 53 53 LEU HD23 H 1 -0.1595 0.00021 . 2 . . . . 50 LEU HD21 . 25708 1 131 . 1 1 53 53 LEU CD1 C 13 26.0841 0.02000 . 2 . . . . 50 LEU CD1 . 25708 1 132 . 1 1 53 53 LEU CD2 C 13 19.6911 0.02000 . 2 . . . . 50 LEU CD2 . 25708 1 133 . 1 1 58 58 THR HG21 H 1 1.1350 0.00021 . 1 . . . . 55 THR HG21 . 25708 1 134 . 1 1 58 58 THR HG22 H 1 1.1350 0.00021 . 1 . . . . 55 THR HG21 . 25708 1 135 . 1 1 58 58 THR HG23 H 1 1.1350 0.00021 . 1 . . . . 55 THR HG21 . 25708 1 136 . 1 1 58 58 THR CG2 C 13 22.3280 0.02000 . 1 . . . . 55 THR CG2 . 25708 1 137 . 1 1 59 59 LEU HD11 H 1 0.7646 0.00021 . 2 . . . . 56 LEU HD11 . 25708 1 138 . 1 1 59 59 LEU HD12 H 1 0.7646 0.00021 . 2 . . . . 56 LEU HD11 . 25708 1 139 . 1 1 59 59 LEU HD13 H 1 0.7646 0.00021 . 2 . . . . 56 LEU HD11 . 25708 1 140 . 1 1 59 59 LEU HD21 H 1 0.6170 0.00021 . 2 . . . . 56 LEU HD21 . 25708 1 141 . 1 1 59 59 LEU HD22 H 1 0.6170 0.00021 . 2 . . . . 56 LEU HD21 . 25708 1 142 . 1 1 59 59 LEU HD23 H 1 0.6170 0.00021 . 2 . . . . 56 LEU HD21 . 25708 1 143 . 1 1 59 59 LEU CD1 C 13 26.4923 0.02000 . 2 . . . . 56 LEU CD1 . 25708 1 144 . 1 1 59 59 LEU CD2 C 13 23.2102 0.02000 . 2 . . . . 56 LEU CD2 . 25708 1 145 . 1 1 64 64 ILE HG21 H 1 0.4978 0.00021 . 1 . . . . 61 ILE HG21 . 25708 1 146 . 1 1 64 64 ILE HG22 H 1 0.4978 0.00021 . 1 . . . . 61 ILE HG21 . 25708 1 147 . 1 1 64 64 ILE HG23 H 1 0.4978 0.00021 . 1 . . . . 61 ILE HG21 . 25708 1 148 . 1 1 64 64 ILE HD11 H 1 0.3444 0.00021 . 1 . . . . 61 ILE HD11 . 25708 1 149 . 1 1 64 64 ILE HD12 H 1 0.3444 0.00021 . 1 . . . . 61 ILE HD11 . 25708 1 150 . 1 1 64 64 ILE HD13 H 1 0.3444 0.00021 . 1 . . . . 61 ILE HD11 . 25708 1 151 . 1 1 64 64 ILE CG2 C 13 17.0647 0.02000 . 1 . . . . 61 ILE CG2 . 25708 1 152 . 1 1 64 64 ILE CD1 C 13 14.0285 0.02000 . 1 . . . . 61 ILE CD1 . 25708 1 153 . 1 1 69 69 THR HG21 H 1 0.9270 0.00021 . 1 . . . . 66 THR HG21 . 25708 1 154 . 1 1 69 69 THR HG22 H 1 0.9270 0.00021 . 1 . . . . 66 THR HG21 . 25708 1 155 . 1 1 69 69 THR HG23 H 1 0.9270 0.00021 . 1 . . . . 66 THR HG21 . 25708 1 156 . 1 1 69 69 THR CG2 C 13 21.4296 0.02000 . 1 . . . . 66 THR CG2 . 25708 1 157 . 1 1 70 70 LEU HD11 H 1 0.6478 0.00021 . 2 . . . . 67 LEU HD11 . 25708 1 158 . 1 1 70 70 LEU HD12 H 1 0.6478 0.00021 . 2 . . . . 67 LEU HD11 . 25708 1 159 . 1 1 70 70 LEU HD13 H 1 0.6478 0.00021 . 2 . . . . 67 LEU HD11 . 25708 1 160 . 1 1 70 70 LEU HD21 H 1 0.6754 0.00021 . 2 . . . . 67 LEU HD21 . 25708 1 161 . 1 1 70 70 LEU HD22 H 1 0.6754 0.00021 . 2 . . . . 67 LEU HD21 . 25708 1 162 . 1 1 70 70 LEU HD23 H 1 0.6754 0.00021 . 2 . . . . 67 LEU HD21 . 25708 1 163 . 1 1 70 70 LEU CD1 C 13 24.6842 0.02000 . 2 . . . . 67 LEU CD1 . 25708 1 164 . 1 1 70 70 LEU CD2 C 13 24.9894 0.02000 . 2 . . . . 67 LEU CD2 . 25708 1 165 . 1 1 72 72 LEU HD21 H 1 0.8561 0.00021 . 2 . . . . 69 LEU HD21 . 25708 1 166 . 1 1 72 72 LEU HD22 H 1 0.8561 0.00021 . 2 . . . . 69 LEU HD21 . 25708 1 167 . 1 1 72 72 LEU HD23 H 1 0.8561 0.00021 . 2 . . . . 69 LEU HD21 . 25708 1 168 . 1 1 72 72 LEU CD2 C 13 23.9164 0.02000 . 2 . . . . 69 LEU CD2 . 25708 1 169 . 1 1 73 73 VAL HG21 H 1 0.8357 0.00021 . 2 . . . . 70 VAL HG21 . 25708 1 170 . 1 1 73 73 VAL HG22 H 1 0.8357 0.00021 . 2 . . . . 70 VAL HG21 . 25708 1 171 . 1 1 73 73 VAL HG23 H 1 0.8357 0.00021 . 2 . . . . 70 VAL HG21 . 25708 1 172 . 1 1 73 73 VAL CG2 C 13 20.7057 0.02000 . 2 . . . . 70 VAL CG2 . 25708 1 173 . 1 1 74 74 LEU HD11 H 1 0.9204 0.00021 . 2 . . . . 71 LEU HD11 . 25708 1 174 . 1 1 74 74 LEU HD12 H 1 0.9204 0.00021 . 2 . . . . 71 LEU HD11 . 25708 1 175 . 1 1 74 74 LEU HD13 H 1 0.9204 0.00021 . 2 . . . . 71 LEU HD11 . 25708 1 176 . 1 1 74 74 LEU CD1 C 13 25.0048 0.02000 . 2 . . . . 71 LEU CD1 . 25708 1 177 . 1 1 76 76 LEU HD11 H 1 0.9636 0.00021 . 2 . . . . 73 LEU HD11 . 25708 1 178 . 1 1 76 76 LEU HD12 H 1 0.9636 0.00021 . 2 . . . . 73 LEU HD11 . 25708 1 179 . 1 1 76 76 LEU HD13 H 1 0.9636 0.00021 . 2 . . . . 73 LEU HD11 . 25708 1 180 . 1 1 76 76 LEU CD1 C 13 25.0514 0.02000 . 2 . . . . 73 LEU CD1 . 25708 1 stop_ save_ save_Ub_S65E_backbone_amide_resonances _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Ub_S65E_backbone_amide_resonances _Assigned_chem_shift_list.Entry_ID 25708 _Assigned_chem_shift_list.ID 2 _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 $chemical_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' . . . 25708 2 2 '3D HNCA' . . . 25708 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 MET H H 1 9.1187 0.00021 . 1 . . . . 1 MET H . 25708 2 2 . 1 1 4 4 MET N N 15 118.8774 0.00105 . 1 . . . . 1 MET N . 25708 2 3 . 1 1 5 5 GLN H H 1 8.2576 0.00021 . 1 . . . . 2 GLN H . 25708 2 4 . 1 1 5 5 GLN N N 15 120.1459 0.00105 . 1 . . . . 2 GLN N . 25708 2 5 . 1 1 6 6 ILE H H 1 8.3074 0.00021 . 1 . . . . 3 ILE H . 25708 2 6 . 1 1 6 6 ILE N N 15 114.6492 0.00105 . 1 . . . . 3 ILE N . 25708 2 7 . 1 1 7 7 PHE H H 1 8.5896 0.00021 . 1 . . . . 4 PHE H . 25708 2 8 . 1 1 7 7 PHE N N 15 118.7940 0.00105 . 1 . . . . 4 PHE N . 25708 2 9 . 1 1 8 8 VAL H H 1 9.2631 0.00021 . 1 . . . . 5 VAL H . 25708 2 10 . 1 1 8 8 VAL N N 15 121.0162 0.00105 . 1 . . . . 5 VAL N . 25708 2 11 . 1 1 9 9 LYS H H 1 8.9586 0.00021 . 1 . . . . 6 LYS H . 25708 2 12 . 1 1 9 9 LYS N N 15 128.1541 0.00105 . 1 . . . . 6 LYS N . 25708 2 13 . 1 1 10 10 THR H H 1 8.7580 0.00021 . 1 . . . . 7 THR H . 25708 2 14 . 1 1 10 10 THR N N 15 115.7928 0.00105 . 1 . . . . 7 THR N . 25708 2 15 . 1 1 11 11 LEU H H 1 9.1458 0.00021 . 1 . . . . 8 LEU H . 25708 2 16 . 1 1 11 11 LEU N N 15 121.4008 0.00105 . 1 . . . . 8 LEU N . 25708 2 17 . 1 1 12 12 THR H H 1 7.6580 0.00021 . 1 . . . . 9 THR H . 25708 2 18 . 1 1 12 12 THR N N 15 105.9894 0.00105 . 1 . . . . 9 THR N . 25708 2 19 . 1 1 13 13 GLY H H 1 7.8566 0.00021 . 1 . . . . 10 GLY H . 25708 2 20 . 1 1 13 13 GLY N N 15 109.3840 0.00105 . 1 . . . . 10 GLY N . 25708 2 21 . 1 1 14 14 LYS H H 1 7.2920 0.00021 . 1 . . . . 11 LYS H . 25708 2 22 . 1 1 14 14 LYS N N 15 122.0956 0.00105 . 1 . . . . 11 LYS N . 25708 2 23 . 1 1 15 15 THR H H 1 8.6546 0.00021 . 1 . . . . 12 THR H . 25708 2 24 . 1 1 15 15 THR N N 15 120.7651 0.00105 . 1 . . . . 12 THR N . 25708 2 25 . 1 1 16 16 ILE H H 1 9.5924 0.00021 . 1 . . . . 13 ILE H . 25708 2 26 . 1 1 16 16 ILE N N 15 128.0212 0.00105 . 1 . . . . 13 ILE N . 25708 2 27 . 1 1 17 17 THR H H 1 8.7727 0.00021 . 1 . . . . 14 THR H . 25708 2 28 . 1 1 17 17 THR N N 15 122.1695 0.00105 . 1 . . . . 14 THR N . 25708 2 29 . 1 1 18 18 LEU H H 1 8.8577 0.00021 . 1 . . . . 15 LEU H . 25708 2 30 . 1 1 18 18 LEU N N 15 125.7082 0.00105 . 1 . . . . 15 LEU N . 25708 2 31 . 1 1 19 19 GLU H H 1 8.1757 0.00021 . 1 . . . . 16 GLU H . 25708 2 32 . 1 1 19 19 GLU N N 15 122.1304 0.00105 . 1 . . . . 16 GLU N . 25708 2 33 . 1 1 20 20 VAL H H 1 8.7816 0.00021 . 1 . . . . 17 VAL H . 25708 2 34 . 1 1 20 20 VAL N N 15 116.8720 0.00105 . 1 . . . . 17 VAL N . 25708 2 35 . 1 1 21 21 GLU H H 1 8.5321 0.00021 . 1 . . . . 18 GLU H . 25708 2 36 . 1 1 21 21 GLU N N 15 118.3481 0.00105 . 1 . . . . 18 GLU N . 25708 2 37 . 1 1 22 22 SER H H 1 8.9940 0.00021 . 1 . . . . 19 SER H . 25708 2 38 . 1 1 22 22 SER N N 15 117.6509 0.00105 . 1 . . . . 19 SER N . 25708 2 39 . 1 1 23 23 SER H H 1 7.3154 0.00021 . 1 . . . . 20 SER H . 25708 2 40 . 1 1 23 23 SER N N 15 109.0085 0.00105 . 1 . . . . 20 SER N . 25708 2 41 . 1 1 24 24 ASP H H 1 7.9569 0.00021 . 1 . . . . 21 ASP H . 25708 2 42 . 1 1 24 24 ASP N N 15 123.6627 0.00105 . 1 . . . . 21 ASP N . 25708 2 43 . 1 1 25 25 THR H H 1 7.9770 0.00021 . 1 . . . . 22 THR H . 25708 2 44 . 1 1 25 25 THR N N 15 108.7444 0.00105 . 1 . . . . 22 THR N . 25708 2 45 . 1 1 26 26 ILE H H 1 8.7581 0.00021 . 1 . . . . 23 ILE H . 25708 2 46 . 1 1 26 26 ILE N N 15 121.6834 0.00105 . 1 . . . . 23 ILE N . 25708 2 47 . 1 1 27 27 ASP H H 1 9.4472 0.00021 . 1 . . . . 24 ASP H . 25708 2 48 . 1 1 27 27 ASP N N 15 118.5552 0.00105 . 1 . . . . 24 ASP N . 25708 2 49 . 1 1 28 28 ASN H H 1 8.0538 0.00021 . 1 . . . . 25 ASN H . 25708 2 50 . 1 1 28 28 ASN N N 15 119.7303 0.00105 . 1 . . . . 25 ASN N . 25708 2 51 . 1 1 29 29 VAL H H 1 8.1881 0.00021 . 1 . . . . 26 VAL H . 25708 2 52 . 1 1 29 29 VAL N N 15 122.3122 0.00105 . 1 . . . . 26 VAL N . 25708 2 53 . 1 1 30 30 LYS H H 1 8.5984 0.00021 . 1 . . . . 27 LYS H . 25708 2 54 . 1 1 30 30 LYS N N 15 118.9456 0.00105 . 1 . . . . 27 LYS N . 25708 2 55 . 1 1 31 31 SER H H 1 8.1461 0.00021 . 1 . . . . 28 SER H . 25708 2 56 . 1 1 31 31 SER N N 15 117.5480 0.00105 . 1 . . . . 28 SER N . 25708 2 57 . 1 1 32 32 LYS H H 1 7.9899 0.00021 . 1 . . . . 29 LYS H . 25708 2 58 . 1 1 32 32 LYS N N 15 123.3226 0.00105 . 1 . . . . 29 LYS N . 25708 2 59 . 1 1 33 33 ILE H H 1 8.3468 0.00021 . 1 . . . . 30 ILE H . 25708 2 60 . 1 1 33 33 ILE N N 15 121.3870 0.00105 . 1 . . . . 30 ILE N . 25708 2 61 . 1 1 34 34 GLN H H 1 8.5327 0.00021 . 1 . . . . 31 GLN H . 25708 2 62 . 1 1 34 34 GLN N N 15 123.6687 0.00105 . 1 . . . . 31 GLN N . 25708 2 63 . 1 1 35 35 ASP H H 1 8.0958 0.00021 . 1 . . . . 32 ASP H . 25708 2 64 . 1 1 35 35 ASP N N 15 120.0978 0.00105 . 1 . . . . 32 ASP N . 25708 2 65 . 1 1 36 36 LYS H H 1 7.4693 0.00021 . 1 . . . . 33 LYS H . 25708 2 66 . 1 1 36 36 LYS N N 15 115.8330 0.00105 . 1 . . . . 33 LYS N . 25708 2 67 . 1 1 37 37 GLU H H 1 8.7514 0.00021 . 1 . . . . 34 GLU H . 25708 2 68 . 1 1 37 37 GLU N N 15 114.4344 0.00105 . 1 . . . . 34 GLU N . 25708 2 69 . 1 1 38 38 GLY H H 1 8.5446 0.00021 . 1 . . . . 35 GLY H . 25708 2 70 . 1 1 38 38 GLY N N 15 109.0269 0.00105 . 1 . . . . 35 GLY N . 25708 2 71 . 1 1 39 39 ILE H H 1 6.1716 0.00021 . 1 . . . . 36 ILE H . 25708 2 72 . 1 1 39 39 ILE N N 15 120.4999 0.00105 . 1 . . . . 36 ILE N . 25708 2 73 . 1 1 42 42 ASP H H 1 8.5274 0.00021 . 1 . . . . 39 ASP H . 25708 2 74 . 1 1 42 42 ASP N N 15 113.6168 0.00105 . 1 . . . . 39 ASP N . 25708 2 75 . 1 1 43 43 GLN H H 1 7.8472 0.00021 . 1 . . . . 40 GLN H . 25708 2 76 . 1 1 43 43 GLN N N 15 117.0559 0.00105 . 1 . . . . 40 GLN N . 25708 2 77 . 1 1 44 44 GLN H H 1 7.5180 0.00021 . 1 . . . . 41 GLN H . 25708 2 78 . 1 1 44 44 GLN N N 15 118.1938 0.00105 . 1 . . . . 41 GLN N . 25708 2 79 . 1 1 45 45 ARG H H 1 8.5193 0.00021 . 1 . . . . 42 ARG H . 25708 2 80 . 1 1 45 45 ARG N N 15 123.0498 0.00105 . 1 . . . . 42 ARG N . 25708 2 81 . 1 1 46 46 LEU H H 1 8.7891 0.00021 . 1 . . . . 43 LEU H . 25708 2 82 . 1 1 46 46 LEU N N 15 124.6201 0.00105 . 1 . . . . 43 LEU N . 25708 2 83 . 1 1 47 47 ILE H H 1 9.2479 0.00021 . 1 . . . . 44 ILE H . 25708 2 84 . 1 1 47 47 ILE N N 15 122.8216 0.00105 . 1 . . . . 44 ILE N . 25708 2 85 . 1 1 48 48 PHE H H 1 8.8738 0.00021 . 1 . . . . 45 PHE H . 25708 2 86 . 1 1 48 48 PHE N N 15 125.2687 0.00105 . 1 . . . . 45 PHE N . 25708 2 87 . 1 1 49 49 ALA H H 1 9.0263 0.00021 . 1 . . . . 46 ALA H . 25708 2 88 . 1 1 49 49 ALA N N 15 133.1125 0.00105 . 1 . . . . 46 ALA N . 25708 2 89 . 1 1 50 50 GLY H H 1 8.1182 0.00021 . 1 . . . . 47 GLY H . 25708 2 90 . 1 1 50 50 GLY N N 15 102.5700 0.00105 . 1 . . . . 47 GLY N . 25708 2 91 . 1 1 51 51 LYS H H 1 7.9853 0.00021 . 1 . . . . 48 LYS H . 25708 2 92 . 1 1 51 51 LYS N N 15 122.0079 0.00105 . 1 . . . . 48 LYS N . 25708 2 93 . 1 1 52 52 GLN H H 1 8.6598 0.00021 . 1 . . . . 49 GLN H . 25708 2 94 . 1 1 52 52 GLN N N 15 122.9686 0.00105 . 1 . . . . 49 GLN N . 25708 2 95 . 1 1 53 53 LEU H H 1 8.6344 0.00021 . 1 . . . . 50 LEU H . 25708 2 96 . 1 1 53 53 LEU N N 15 126.1825 0.00105 . 1 . . . . 50 LEU N . 25708 2 97 . 1 1 54 54 GLU H H 1 8.3968 0.00021 . 1 . . . . 51 GLU H . 25708 2 98 . 1 1 54 54 GLU N N 15 123.1476 0.00105 . 1 . . . . 51 GLU N . 25708 2 99 . 1 1 55 55 ASP H H 1 8.1246 0.00021 . 1 . . . . 52 ASP H . 25708 2 100 . 1 1 55 55 ASP N N 15 120.4284 0.00105 . 1 . . . . 52 ASP N . 25708 2 101 . 1 1 56 56 GLY H H 1 9.4787 0.00021 . 1 . . . . 53 GLY H . 25708 2 102 . 1 1 56 56 GLY N N 15 107.1339 0.00105 . 1 . . . . 53 GLY N . 25708 2 103 . 1 1 57 57 ARG H H 1 7.4371 0.00021 . 1 . . . . 54 ARG H . 25708 2 104 . 1 1 57 57 ARG N N 15 119.3165 0.00105 . 1 . . . . 54 ARG N . 25708 2 105 . 1 1 58 58 THR H H 1 8.8952 0.00021 . 1 . . . . 55 THR H . 25708 2 106 . 1 1 58 58 THR N N 15 109.0771 0.00105 . 1 . . . . 55 THR N . 25708 2 107 . 1 1 59 59 LEU H H 1 8.1813 0.00021 . 1 . . . . 56 LEU H . 25708 2 108 . 1 1 59 59 LEU N N 15 118.1635 0.00105 . 1 . . . . 56 LEU N . 25708 2 109 . 1 1 60 60 SER H H 1 8.2420 0.00021 . 1 . . . . 57 SER H . 25708 2 110 . 1 1 60 60 SER N N 15 112.9758 0.00105 . 1 . . . . 57 SER N . 25708 2 111 . 1 1 61 61 ASP H H 1 7.9950 0.00021 . 1 . . . . 58 ASP H . 25708 2 112 . 1 1 61 61 ASP N N 15 124.7312 0.00105 . 1 . . . . 58 ASP N . 25708 2 113 . 1 1 62 62 TYR H H 1 7.2542 0.00021 . 1 . . . . 59 TYR H . 25708 2 114 . 1 1 62 62 TYR N N 15 115.8874 0.00105 . 1 . . . . 59 TYR N . 25708 2 115 . 1 1 63 63 ASN H H 1 8.1700 0.00021 . 1 . . . . 60 ASN H . 25708 2 116 . 1 1 63 63 ASN N N 15 116.3800 0.00105 . 1 . . . . 60 ASN H . 25708 2 117 . 1 1 64 64 ILE H H 1 7.2347 0.00021 . 1 . . . . 61 ILE H . 25708 2 118 . 1 1 64 64 ILE N N 15 119.4246 0.00105 . 1 . . . . 61 ILE N . 25708 2 119 . 1 1 65 65 GLN H H 1 8.4443 0.00021 . 1 . . . . 62 GLN H . 25708 2 120 . 1 1 65 65 GLN N N 15 126.6758 0.00105 . 1 . . . . 62 GLN N . 25708 2 121 . 1 1 66 66 LYS H H 1 7.9283 0.00021 . 1 . . . . 63 LYS H . 25708 2 122 . 1 1 66 66 LYS N N 15 116.2000 0.00105 . 1 . . . . 63 LYS N . 25708 2 123 . 1 1 67 67 GLU H H 1 9.1800 0.00021 . 1 . . . . 64 GLU H . 25708 2 124 . 1 1 67 67 GLU N N 15 113.4922 0.00105 . 1 . . . . 64 GLU N . 25708 2 125 . 1 1 68 68 GLU H H 1 7.4445 0.00021 . 1 . . . . 65 GLU H . 25708 2 126 . 1 1 68 68 GLU N N 15 118.7847 0.00105 . 1 . . . . 65 GLU N . 25708 2 127 . 1 1 69 69 THR H H 1 8.7076 0.00021 . 1 . . . . 66 THR H . 25708 2 128 . 1 1 69 69 THR N N 15 116.2287 0.00105 . 1 . . . . 66 THR N . 25708 2 129 . 1 1 70 70 LEU H H 1 9.3607 0.00021 . 1 . . . . 67 LEU H . 25708 2 130 . 1 1 70 70 LEU N N 15 126.9893 0.00105 . 1 . . . . 67 LEU N . 25708 2 131 . 1 1 71 71 HIS H H 1 9.1369 0.00021 . 1 . . . . 68 HIS H . 25708 2 132 . 1 1 71 71 HIS N N 15 119.7567 0.00105 . 1 . . . . 68 HIS N . 25708 2 133 . 1 1 72 72 LEU H H 1 8.3175 0.00021 . 1 . . . . 69 LEU H . 25708 2 134 . 1 1 72 72 LEU N N 15 123.8834 0.00105 . 1 . . . . 69 LEU N . 25708 2 135 . 1 1 73 73 VAL H H 1 9.2026 0.00021 . 1 . . . . 70 VAL H . 25708 2 136 . 1 1 73 73 VAL N N 15 126.8945 0.00105 . 1 . . . . 70 VAL N . 25708 2 137 . 1 1 74 74 LEU H H 1 8.1363 0.00021 . 1 . . . . 71 LEU H . 25708 2 138 . 1 1 74 74 LEU N N 15 123.1982 0.00105 . 1 . . . . 71 LEU N . 25708 2 139 . 1 1 75 75 ARG H H 1 8.6194 0.00021 . 1 . . . . 72 ARG H . 25708 2 140 . 1 1 75 75 ARG N N 15 123.7129 0.00105 . 1 . . . . 72 ARG N . 25708 2 141 . 1 1 76 76 LEU H H 1 8.3786 0.00021 . 1 . . . . 73 LEU H . 25708 2 142 . 1 1 76 76 LEU N N 15 124.6252 0.00105 . 1 . . . . 73 LEU N . 25708 2 143 . 1 1 77 77 ARG H H 1 8.4548 0.00021 . 1 . . . . 74 ARG H . 25708 2 144 . 1 1 77 77 ARG N N 15 122.0872 0.00105 . 1 . . . . 74 ARG N . 25708 2 145 . 1 1 78 78 GLY H H 1 8.5010 0.00021 . 1 . . . . 75 GLY H . 25708 2 146 . 1 1 78 78 GLY N N 15 111.1474 0.00105 . 1 . . . . 75 GLY N . 25708 2 147 . 1 1 79 79 GLY H H 1 7.9670 0.00021 . 1 . . . . 76 GLY H . 25708 2 148 . 1 1 79 79 GLY N N 15 115.1956 0.00105 . 1 . . . . 76 GLY N . 25708 2 stop_ save_