data_51460 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51460 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignments of cysteine mutated ubiquitin site-specifically modifed with propargyl acrylate (UbK6C-PA) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-21 _Entry.Accession_date 2022-05-21 _Entry.Last_release_date 2022-05-22 _Entry.Original_release_date 2022-05-22 _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 _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 Tobias Schneider . . . . 51460 2 Kevin Sawade . . . . 51460 3 Frederic Berner . . . . 51460 4 Christine Peter . . . . 51460 5 Michael Kovermann . . . . 51460 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51460 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 75 51460 '15N chemical shifts' 70 51460 '1H chemical shifts' 70 51460 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 . . 2024-01-31 2022-05-21 update BMRB 'update entry citation' 51460 1 . . 2023-07-27 2022-05-21 original author 'original release' 51460 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51457 'cysteine mutated ubiquitin (UbK6C)' 51460 BMRB 51458 'cysteine mutated ubiquitin (UbK29C)' 51460 BMRB 51459 'cysteine mutated ubiquitin (UbK33C)' 51460 BMRB 51461 'cysteine mutated ubiquitin site-specifically modifed with propargyl acrylate (UbK29C-PA)' 51460 BMRB 51462 'cysteine mutated ubiquitin site-specifically modifed with propargyl acrylate (UbK33C-PA)' 51460 BMRB 51463 'ubiquitin C-terminally functionalized with an azide group (UbG75Aha)' 51460 BMRB 51464 'proximal domain of a K6-linked ubiquitin dimer (K6-linked diUb) comprising an artificial triazole linkage' 51460 BMRB 51465 'proximal domain of a K29-linked ubiquitin dimer (K29-linked diUb) comprising an artificial triazole linkage' 51460 BMRB 51466 'proximal domain of a K33-linked ubiquitin dimer (K33-linked diUb) comprising an artificial triazole linkage' 51460 BMRB 51467 'distal domain of a K6-linked ubiquitin dimer (K6-linked diUb) comprising an artificial triazole linkage' 51460 BMRB 51468 'distal domain of a K29-linked ubiquitin dimer (K29-linked diUb) comprising an artificial triazole linkage' 51460 BMRB 51469 'distal domain of a K33-linked ubiquitin dimer (K33-linked diUb) comprising an artificial triazole linkage' 51460 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51460 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37557171 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Specifying conformational heterogeneity of multi-domain proteins at atomic resolution ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 31 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 1259 _Citation.Page_last 1274 _Citation.Year 2023 _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 Tobias Schneider . . . . 51460 1 2 Kevin Sawade . . . . 51460 1 3 Frederic Berner . . . . 51460 1 4 Christine Peter . . . . 51460 1 5 Michael Kovermann . . . . 51460 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51460 _Assembly.ID 1 _Assembly.Name UbK6C-PA _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 no _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 UbK6C-PA 1 $entity_1 . . yes native no no . . . 51460 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51460 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQIFVCTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG ; _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 yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'side chain thiol group of Cys6 is saturated with propargyl acrylate (PA)' _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 . 51460 1 2 . GLN . 51460 1 3 . ILE . 51460 1 4 . PHE . 51460 1 5 . VAL . 51460 1 6 . CYS . 51460 1 7 . THR . 51460 1 8 . LEU . 51460 1 9 . THR . 51460 1 10 . GLY . 51460 1 11 . LYS . 51460 1 12 . THR . 51460 1 13 . ILE . 51460 1 14 . THR . 51460 1 15 . LEU . 51460 1 16 . GLU . 51460 1 17 . VAL . 51460 1 18 . GLU . 51460 1 19 . PRO . 51460 1 20 . SER . 51460 1 21 . ASP . 51460 1 22 . THR . 51460 1 23 . ILE . 51460 1 24 . GLU . 51460 1 25 . ASN . 51460 1 26 . VAL . 51460 1 27 . LYS . 51460 1 28 . ALA . 51460 1 29 . LYS . 51460 1 30 . ILE . 51460 1 31 . GLN . 51460 1 32 . ASP . 51460 1 33 . LYS . 51460 1 34 . GLU . 51460 1 35 . GLY . 51460 1 36 . ILE . 51460 1 37 . PRO . 51460 1 38 . PRO . 51460 1 39 . ASP . 51460 1 40 . GLN . 51460 1 41 . GLN . 51460 1 42 . ARG . 51460 1 43 . LEU . 51460 1 44 . ILE . 51460 1 45 . PHE . 51460 1 46 . ALA . 51460 1 47 . GLY . 51460 1 48 . LYS . 51460 1 49 . GLN . 51460 1 50 . LEU . 51460 1 51 . GLU . 51460 1 52 . ASP . 51460 1 53 . GLY . 51460 1 54 . ARG . 51460 1 55 . THR . 51460 1 56 . LEU . 51460 1 57 . SER . 51460 1 58 . ASP . 51460 1 59 . TYR . 51460 1 60 . ASN . 51460 1 61 . ILE . 51460 1 62 . GLN . 51460 1 63 . LYS . 51460 1 64 . GLU . 51460 1 65 . SER . 51460 1 66 . THR . 51460 1 67 . LEU . 51460 1 68 . HIS . 51460 1 69 . LEU . 51460 1 70 . VAL . 51460 1 71 . LEU . 51460 1 72 . ARG . 51460 1 73 . LEU . 51460 1 74 . ARG . 51460 1 75 . GLY . 51460 1 76 . GLY . 51460 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 51460 1 . GLN 2 2 51460 1 . ILE 3 3 51460 1 . PHE 4 4 51460 1 . VAL 5 5 51460 1 . CYS 6 6 51460 1 . THR 7 7 51460 1 . LEU 8 8 51460 1 . THR 9 9 51460 1 . GLY 10 10 51460 1 . LYS 11 11 51460 1 . THR 12 12 51460 1 . ILE 13 13 51460 1 . THR 14 14 51460 1 . LEU 15 15 51460 1 . GLU 16 16 51460 1 . VAL 17 17 51460 1 . GLU 18 18 51460 1 . PRO 19 19 51460 1 . SER 20 20 51460 1 . ASP 21 21 51460 1 . THR 22 22 51460 1 . ILE 23 23 51460 1 . GLU 24 24 51460 1 . ASN 25 25 51460 1 . VAL 26 26 51460 1 . LYS 27 27 51460 1 . ALA 28 28 51460 1 . LYS 29 29 51460 1 . ILE 30 30 51460 1 . GLN 31 31 51460 1 . ASP 32 32 51460 1 . LYS 33 33 51460 1 . GLU 34 34 51460 1 . GLY 35 35 51460 1 . ILE 36 36 51460 1 . PRO 37 37 51460 1 . PRO 38 38 51460 1 . ASP 39 39 51460 1 . GLN 40 40 51460 1 . GLN 41 41 51460 1 . ARG 42 42 51460 1 . LEU 43 43 51460 1 . ILE 44 44 51460 1 . PHE 45 45 51460 1 . ALA 46 46 51460 1 . GLY 47 47 51460 1 . LYS 48 48 51460 1 . GLN 49 49 51460 1 . LEU 50 50 51460 1 . GLU 51 51 51460 1 . ASP 52 52 51460 1 . GLY 53 53 51460 1 . ARG 54 54 51460 1 . THR 55 55 51460 1 . LEU 56 56 51460 1 . SER 57 57 51460 1 . ASP 58 58 51460 1 . TYR 59 59 51460 1 . ASN 60 60 51460 1 . ILE 61 61 51460 1 . GLN 62 62 51460 1 . LYS 63 63 51460 1 . GLU 64 64 51460 1 . SER 65 65 51460 1 . THR 66 66 51460 1 . LEU 67 67 51460 1 . HIS 68 68 51460 1 . LEU 69 69 51460 1 . VAL 70 70 51460 1 . LEU 71 71 51460 1 . ARG 72 72 51460 1 . LEU 73 73 51460 1 . ARG 74 74 51460 1 . GLY 75 75 51460 1 . GLY 76 76 51460 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 51460 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51460 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 51460 _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 BL21(DE3) . . plasmid . . 'pKS UbK6C-6His' . . . 51460 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51460 _Sample.ID 1 _Sample.Name UbK6C-PA _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 UbK6C-PA '[U-13C; U-15N]' . . 1 $entity_1 . . 915 200 1630 uM . . . . 51460 1 2 MOPS 'natural abundance' . . . . . . 30 . . mM . . . . 51460 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51460 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 51460 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'assignment conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . pH 51460 1 temperature 298 . K 51460 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51460 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51460 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51460 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51460 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51460 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51460 3 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 51460 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name klaus800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51460 _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 TROSY HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51460 1 2 '3D TROSY HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51460 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 51460 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift referencing' _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 protons . . . . ppm 4.7 na direct 1 . . . . . 51460 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 51460 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name UbK6C-PA _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 TROSY HSQC' . . . 51460 1 2 '3D TROSY HNCA' . . . 51460 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 . . 51460 1 2 $software_2 . . 51460 1 3 $software_3 . . 51460 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 MET CA C 13 54.344 . . 1 . . . . . 1 M CA . 51460 1 2 . 1 . 1 2 2 GLN H H 1 8.818 . . 1 . . . . . 2 Q HN . 51460 1 3 . 1 . 1 2 2 GLN CA C 13 55.028 . . 1 . . . . . 2 Q CA . 51460 1 4 . 1 . 1 2 2 GLN N N 15 122.932 . . 1 . . . . . 2 Q N . 51460 1 5 . 1 . 1 3 3 ILE H H 1 8.183 . . 1 . . . . . 3 I HN . 51460 1 6 . 1 . 1 3 3 ILE CA C 13 59.539 . . 1 . . . . . 3 I CA . 51460 1 7 . 1 . 1 3 3 ILE N N 15 115.233 . . 1 . . . . . 3 I N . 51460 1 8 . 1 . 1 4 4 PHE H H 1 8.513 . . 1 . . . . . 4 F HN . 51460 1 9 . 1 . 1 4 4 PHE CA C 13 55.027 . . 1 . . . . . 4 F CA . 51460 1 10 . 1 . 1 4 4 PHE N N 15 118.726 . . 1 . . . . . 4 F N . 51460 1 11 . 1 . 1 5 5 VAL H H 1 9.162 . . 1 . . . . . 5 V HN . 51460 1 12 . 1 . 1 5 5 VAL CA C 13 60.223 . . 1 . . . . . 5 V CA . 51460 1 13 . 1 . 1 5 5 VAL N N 15 120.864 . . 1 . . . . . 5 V N . 51460 1 14 . 1 . 1 6 6 CYS H H 1 8.946 . . 1 . . . . . 6 C HN . 51460 1 15 . 1 . 1 6 6 CYS CA C 13 54.344 . . 1 . . . . . 6 C CA . 51460 1 16 . 1 . 1 6 6 CYS N N 15 127.280 . . 1 . . . . . 6 C N . 51460 1 17 . 1 . 1 7 7 THR H H 1 8.704 . . 1 . . . . . 7 T HN . 51460 1 18 . 1 . 1 7 7 THR CA C 13 60.496 . . 1 . . . . . 7 T CA . 51460 1 19 . 1 . 1 7 7 THR N N 15 116.658 . . 1 . . . . . 7 T N . 51460 1 20 . 1 . 1 8 8 LEU H H 1 8.857 . . 1 . . . . . 8 L HN . 51460 1 21 . 1 . 1 8 8 LEU CA C 13 57.352 . . 1 . . . . . 8 L CA . 51460 1 22 . 1 . 1 8 8 LEU N N 15 120.651 . . 1 . . . . . 8 L N . 51460 1 23 . 1 . 1 9 9 THR H H 1 7.471 . . 1 . . . . . 9 T HN . 51460 1 24 . 1 . 1 9 9 THR CA C 13 61.180 . . 1 . . . . . 9 T CA . 51460 1 25 . 1 . 1 9 9 THR N N 15 105.751 . . 1 . . . . . 9 T N . 51460 1 26 . 1 . 1 10 10 GLY H H 1 7.840 . . 1 . . . . . 10 G HN . 51460 1 27 . 1 . 1 10 10 GLY CA C 13 45.457 . . 1 . . . . . 10 G CA . 51460 1 28 . 1 . 1 10 10 GLY N N 15 109.743 . . 1 . . . . . 10 G N . 51460 1 29 . 1 . 1 11 11 LYS H H 1 7.166 . . 1 . . . . . 11 K HN . 51460 1 30 . 1 . 1 11 11 LYS CA C 13 55.848 . . 1 . . . . . 11 K CA . 51460 1 31 . 1 . 1 11 11 LYS N N 15 121.150 . . 1 . . . . . 11 K N . 51460 1 32 . 1 . 1 12 12 THR H H 1 8.386 . . 1 . . . . . 12 T HN . 51460 1 33 . 1 . 1 12 12 THR CA C 13 62.137 . . 1 . . . . . 12 T CA . 51460 1 34 . 1 . 1 12 12 THR N N 15 119.510 . . 1 . . . . . 12 T N . 51460 1 35 . 1 . 1 13 13 ILE H H 1 9.340 . . 1 . . . . . 13 I HN . 51460 1 36 . 1 . 1 13 13 ILE CA C 13 59.949 . . 1 . . . . . 13 I CA . 51460 1 37 . 1 . 1 13 13 ILE N N 15 127.138 . . 1 . . . . . 13 I N . 51460 1 38 . 1 . 1 14 14 THR H H 1 8.602 . . 1 . . . . . 14 T HN . 51460 1 39 . 1 . 1 14 14 THR CA C 13 62.000 . . 1 . . . . . 14 T CA . 51460 1 40 . 1 . 1 14 14 THR N N 15 121.506 . . 1 . . . . . 14 T N . 51460 1 41 . 1 . 1 15 15 LEU H H 1 8.628 . . 1 . . . . . 15 L HN . 51460 1 42 . 1 . 1 15 15 LEU CA C 13 52.703 . . 1 . . . . . 15 L CA . 51460 1 43 . 1 . 1 15 15 LEU N N 15 125.071 . . 1 . . . . . 15 L N . 51460 1 44 . 1 . 1 16 16 GLU H H 1 7.992 . . 1 . . . . . 16 E HN . 51460 1 45 . 1 . 1 16 16 GLU CA C 13 54.891 . . 1 . . . . . 16 E CA . 51460 1 46 . 1 . 1 16 16 GLU N N 15 122.504 . . 1 . . . . . 16 E N . 51460 1 47 . 1 . 1 17 17 VAL H H 1 8.806 . . 1 . . . . . 17 V HN . 51460 1 48 . 1 . 1 17 17 VAL CA C 13 58.445 . . 1 . . . . . 17 V CA . 51460 1 49 . 1 . 1 17 17 VAL N N 15 117.514 . . 1 . . . . . 17 V N . 51460 1 50 . 1 . 1 18 18 GLU H H 1 8.539 . . 1 . . . . . 18 E HN . 51460 1 51 . 1 . 1 18 18 GLU CA C 13 52.703 . . 1 . . . . . 18 E CA . 51460 1 52 . 1 . 1 18 18 GLU N N 15 119.367 . . 1 . . . . . 18 E N . 51460 1 53 . 1 . 1 19 19 PRO CA C 13 65.282 . . 1 . . . . . 19 P CA . 51460 1 54 . 1 . 1 20 20 SER H H 1 6.899 . . 1 . . . . . 20 S HN . 51460 1 55 . 1 . 1 20 20 SER CA C 13 57.352 . . 1 . . . . . 20 S CA . 51460 1 56 . 1 . 1 20 20 SER N N 15 103.399 . . 1 . . . . . 20 S N . 51460 1 57 . 1 . 1 21 21 ASP H H 1 7.929 . . 1 . . . . . 21 D HN . 51460 1 58 . 1 . 1 21 21 ASP CA C 13 55.848 . . 1 . . . . . 21 D CA . 51460 1 59 . 1 . 1 21 21 ASP N N 15 123.930 . . 1 . . . . . 21 D N . 51460 1 60 . 1 . 1 22 22 THR H H 1 7.751 . . 1 . . . . . 22 T HN . 51460 1 61 . 1 . 1 22 22 THR CA C 13 59.539 . . 1 . . . . . 22 T CA . 51460 1 62 . 1 . 1 22 22 THR N N 15 109.030 . . 1 . . . . . 22 T N . 51460 1 63 . 1 . 1 23 23 ILE H H 1 8.386 . . 1 . . . . . 23 I HN . 51460 1 64 . 1 . 1 23 23 ILE CA C 13 62.274 . . 1 . . . . . 23 I CA . 51460 1 65 . 1 . 1 23 23 ILE N N 15 121.221 . . 1 . . . . . 23 I N . 51460 1 66 . 1 . 1 24 24 GLU CA C 13 60.633 . . 1 . . . . . 24 E CA . 51460 1 67 . 1 . 1 25 25 ASN H H 1 7.802 . . 1 . . . . . 25 N HN . 51460 1 68 . 1 . 1 25 25 ASN CA C 13 55.984 . . 1 . . . . . 25 N CA . 51460 1 69 . 1 . 1 25 25 ASN N N 15 121.506 . . 1 . . . . . 25 N N . 51460 1 70 . 1 . 1 26 26 VAL H H 1 7.979 . . 1 . . . . . 26 V HN . 51460 1 71 . 1 . 1 26 26 VAL CA C 13 67.605 . . 1 . . . . . 26 V CA . 51460 1 72 . 1 . 1 26 26 VAL N N 15 122.219 . . 1 . . . . . 26 V N . 51460 1 73 . 1 . 1 27 27 LYS H H 1 8.437 . . 1 . . . . . 27 K HN . 51460 1 74 . 1 . 1 27 27 LYS CA C 13 59.129 . . 1 . . . . . 27 K CA . 51460 1 75 . 1 . 1 27 27 LYS N N 15 119.011 . . 1 . . . . . 27 K N . 51460 1 76 . 1 . 1 28 28 ALA H H 1 7.840 . . 1 . . . . . 28 A HN . 51460 1 77 . 1 . 1 28 28 ALA CA C 13 55.301 . . 1 . . . . . 28 A CA . 51460 1 78 . 1 . 1 28 28 ALA N N 15 123.502 . . 1 . . . . . 28 A N . 51460 1 79 . 1 . 1 29 29 LYS H H 1 7.725 . . 1 . . . . . 29 K HN . 51460 1 80 . 1 . 1 29 29 LYS CA C 13 59.676 . . 1 . . . . . 29 K CA . 51460 1 81 . 1 . 1 29 29 LYS N N 15 120.223 . . 1 . . . . . 29 K N . 51460 1 82 . 1 . 1 30 30 ILE H H 1 8.157 . . 1 . . . . . 30 I HN . 51460 1 83 . 1 . 1 30 30 ILE CA C 13 66.102 . . 1 . . . . . 30 I CA . 51460 1 84 . 1 . 1 30 30 ILE N N 15 121.363 . . 1 . . . . . 30 I N . 51460 1 85 . 1 . 1 31 31 GLN H H 1 8.424 . . 1 . . . . . 31 Q HN . 51460 1 86 . 1 . 1 31 31 GLN CA C 13 59.949 . . 1 . . . . . 31 Q CA . 51460 1 87 . 1 . 1 31 31 GLN N N 15 123.573 . . 1 . . . . . 31 Q N . 51460 1 88 . 1 . 1 32 32 ASP H H 1 7.878 . . 1 . . . . . 32 D HN . 51460 1 89 . 1 . 1 32 32 ASP CA C 13 57.352 . . 1 . . . . . 32 D CA . 51460 1 90 . 1 . 1 32 32 ASP N N 15 119.724 . . 1 . . . . . 32 D N . 51460 1 91 . 1 . 1 33 33 LYS H H 1 7.280 . . 1 . . . . . 33 K HN . 51460 1 92 . 1 . 1 33 33 LYS CA C 13 58.172 . . 1 . . . . . 33 K CA . 51460 1 93 . 1 . 1 33 33 LYS N N 15 115.518 . . 1 . . . . . 33 K N . 51460 1 94 . 1 . 1 34 34 GLU H H 1 8.602 . . 1 . . . . . 34 E HN . 51460 1 95 . 1 . 1 34 34 GLU CA C 13 55.301 . . 1 . . . . . 34 E CA . 51460 1 96 . 1 . 1 34 34 GLU N N 15 114.377 . . 1 . . . . . 34 E N . 51460 1 97 . 1 . 1 35 35 GLY H H 1 8.374 . . 1 . . . . . 35 G HN . 51460 1 98 . 1 . 1 35 35 GLY CA C 13 46.004 . . 1 . . . . . 35 G CA . 51460 1 99 . 1 . 1 35 35 GLY N N 15 108.888 . . 1 . . . . . 35 G N . 51460 1 100 . 1 . 1 36 36 ILE H H 1 6.022 . . 1 . . . . . 36 I HN . 51460 1 101 . 1 . 1 36 36 ILE CA C 13 57.762 . . 1 . . . . . 36 I CA . 51460 1 102 . 1 . 1 36 36 ILE N N 15 120.294 . . 1 . . . . . 36 I N . 51460 1 103 . 1 . 1 38 38 PRO CA C 13 66.102 . . 1 . . . . . 38 P CA . 51460 1 104 . 1 . 1 39 39 ASP H H 1 8.399 . . 1 . . . . . 39 D HN . 51460 1 105 . 1 . 1 39 39 ASP CA C 13 55.711 . . 1 . . . . . 39 D CA . 51460 1 106 . 1 . 1 39 39 ASP N N 15 113.664 . . 1 . . . . . 39 D N . 51460 1 107 . 1 . 1 40 40 GLN H H 1 7.700 . . 1 . . . . . 40 Q HN . 51460 1 108 . 1 . 1 40 40 GLN CA C 13 55.574 . . 1 . . . . . 40 Q CA . 51460 1 109 . 1 . 1 40 40 GLN N N 15 116.872 . . 1 . . . . . 40 Q N . 51460 1 110 . 1 . 1 41 41 GLN H H 1 7.357 . . 1 . . . . . 41 Q HN . 51460 1 111 . 1 . 1 41 41 GLN CA C 13 56.668 . . 1 . . . . . 41 Q CA . 51460 1 112 . 1 . 1 41 41 GLN N N 15 118.155 . . 1 . . . . . 41 Q N . 51460 1 113 . 1 . 1 42 42 ARG H H 1 8.374 . . 1 . . . . . 42 R HN . 51460 1 114 . 1 . 1 42 42 ARG CA C 13 55.164 . . 1 . . . . . 42 R CA . 51460 1 115 . 1 . 1 42 42 ARG N N 15 123.217 . . 1 . . . . . 42 R N . 51460 1 116 . 1 . 1 43 43 LEU H H 1 8.679 . . 1 . . . . . 43 L HN . 51460 1 117 . 1 . 1 43 43 LEU CA C 13 52.977 . . 1 . . . . . 43 L CA . 51460 1 118 . 1 . 1 43 43 LEU N N 15 124.500 . . 1 . . . . . 43 L N . 51460 1 119 . 1 . 1 44 44 ILE H H 1 9.009 . . 1 . . . . . 44 I HN . 51460 1 120 . 1 . 1 44 44 ILE CA C 13 58.856 . . 1 . . . . . 44 I CA . 51460 1 121 . 1 . 1 44 44 ILE N N 15 122.433 . . 1 . . . . . 44 I N . 51460 1 122 . 1 . 1 45 45 PHE H H 1 8.717 . . 1 . . . . . 45 F HN . 51460 1 123 . 1 . 1 45 45 PHE CA C 13 56.258 . . 1 . . . . . 45 F CA . 51460 1 124 . 1 . 1 45 45 PHE N N 15 124.857 . . 1 . . . . . 45 F N . 51460 1 125 . 1 . 1 46 46 ALA H H 1 8.895 . . 1 . . . . . 46 A HN . 51460 1 126 . 1 . 1 46 46 ALA CA C 13 52.430 . . 1 . . . . . 46 A CA . 51460 1 127 . 1 . 1 46 46 ALA N N 15 133.126 . . 1 . . . . . 46 A N . 51460 1 128 . 1 . 1 47 47 GLY H H 1 7.954 . . 1 . . . . . 47 G HN . 51460 1 129 . 1 . 1 47 47 GLY CA C 13 45.320 . . 1 . . . . . 47 G CA . 51460 1 130 . 1 . 1 47 47 GLY N N 15 102.472 . . 1 . . . . . 47 G N . 51460 1 131 . 1 . 1 48 48 LYS H H 1 7.840 . . 1 . . . . . 48 K HN . 51460 1 132 . 1 . 1 48 48 LYS CA C 13 54.481 . . 1 . . . . . 48 K CA . 51460 1 133 . 1 . 1 48 48 LYS N N 15 122.076 . . 1 . . . . . 48 K N . 51460 1 134 . 1 . 1 49 49 GLN H H 1 8.526 . . 1 . . . . . 49 Q HN . 51460 1 135 . 1 . 1 49 49 GLN CA C 13 55.848 . . 1 . . . . . 49 Q CA . 51460 1 136 . 1 . 1 49 49 GLN N N 15 123.288 . . 1 . . . . . 49 Q N . 51460 1 137 . 1 . 1 50 50 LEU H H 1 8.424 . . 1 . . . . . 50 L HN . 51460 1 138 . 1 . 1 50 50 LEU CA C 13 54.071 . . 1 . . . . . 50 L CA . 51460 1 139 . 1 . 1 50 50 LEU N N 15 125.712 . . 1 . . . . . 50 L N . 51460 1 140 . 1 . 1 51 51 GLU H H 1 8.259 . . 1 . . . . . 51 E HN . 51460 1 141 . 1 . 1 51 51 GLU CA C 13 55.848 . . 1 . . . . . 51 E CA . 51460 1 142 . 1 . 1 51 51 GLU N N 15 123.146 . . 1 . . . . . 51 E N . 51460 1 143 . 1 . 1 52 52 ASP H H 1 8.030 . . 1 . . . . . 52 D HN . 51460 1 144 . 1 . 1 52 52 ASP CA C 13 56.531 . . 1 . . . . . 52 D CA . 51460 1 145 . 1 . 1 52 52 ASP N N 15 120.365 . . 1 . . . . . 52 D N . 51460 1 146 . 1 . 1 53 53 GLY CA C 13 45.047 . . 1 . . . . . 53 G CA . 51460 1 147 . 1 . 1 54 54 ARG H H 1 7.344 . . 1 . . . . . 54 R HN . 51460 1 148 . 1 . 1 54 54 ARG CA C 13 54.207 . . 1 . . . . . 54 R CA . 51460 1 149 . 1 . 1 54 54 ARG N N 15 119.367 . . 1 . . . . . 54 R N . 51460 1 150 . 1 . 1 55 55 THR H H 1 8.717 . . 1 . . . . . 55 T HN . 51460 1 151 . 1 . 1 55 55 THR CA C 13 59.676 . . 1 . . . . . 55 T CA . 51460 1 152 . 1 . 1 55 55 THR N N 15 108.888 . . 1 . . . . . 55 T N . 51460 1 153 . 1 . 1 56 56 LEU H H 1 8.018 . . 1 . . . . . 56 L HN . 51460 1 154 . 1 . 1 56 56 LEU CA C 13 58.582 . . 1 . . . . . 56 L CA . 51460 1 155 . 1 . 1 56 56 LEU N N 15 118.084 . . 1 . . . . . 56 L N . 51460 1 156 . 1 . 1 57 57 SER H H 1 8.348 . . 1 . . . . . 57 S HN . 51460 1 157 . 1 . 1 57 57 SER CA C 13 61.043 . . 1 . . . . . 57 S CA . 51460 1 158 . 1 . 1 57 57 SER N N 15 113.522 . . 1 . . . . . 57 S N . 51460 1 159 . 1 . 1 58 58 ASP H H 1 7.814 . . 1 . . . . . 58 D HN . 51460 1 160 . 1 . 1 58 58 ASP CA C 13 57.352 . . 1 . . . . . 58 D CA . 51460 1 161 . 1 . 1 58 58 ASP N N 15 124.572 . . 1 . . . . . 58 D N . 51460 1 162 . 1 . 1 59 59 TYR H H 1 7.128 . . 1 . . . . . 59 Y HN . 51460 1 163 . 1 . 1 59 59 TYR CA C 13 58.172 . . 1 . . . . . 59 Y CA . 51460 1 164 . 1 . 1 59 59 TYR N N 15 115.803 . . 1 . . . . . 59 Y N . 51460 1 165 . 1 . 1 60 60 ASN H H 1 8.018 . . 1 . . . . . 60 N HN . 51460 1 166 . 1 . 1 60 60 ASN CA C 13 54.070 . . 1 . . . . . 60 N CA . 51460 1 167 . 1 . 1 60 60 ASN N N 15 116.017 . . 1 . . . . . 60 N N . 51460 1 168 . 1 . 1 61 61 ILE H H 1 7.115 . . 1 . . . . . 61 I HN . 51460 1 169 . 1 . 1 61 61 ILE CA C 13 62.410 . . 1 . . . . . 61 I CA . 51460 1 170 . 1 . 1 61 61 ILE N N 15 118.940 . . 1 . . . . . 61 I N . 51460 1 171 . 1 . 1 62 62 GLN H H 1 7.509 . . 1 . . . . . 62 Q HN . 51460 1 172 . 1 . 1 62 62 GLN CA C 13 53.524 . . 1 . . . . . 62 Q CA . 51460 1 173 . 1 . 1 62 62 GLN N N 15 124.999 . . 1 . . . . . 62 Q N . 51460 1 174 . 1 . 1 63 63 LYS H H 1 8.361 . . 1 . . . . . 63 K HN . 51460 1 175 . 1 . 1 63 63 LYS CA C 13 57.762 . . 1 . . . . . 63 K CA . 51460 1 176 . 1 . 1 63 63 LYS N N 15 120.579 . . 1 . . . . . 63 K N . 51460 1 177 . 1 . 1 64 64 GLU H H 1 9.200 . . 1 . . . . . 64 E HN . 51460 1 178 . 1 . 1 64 64 GLU CA C 13 58.309 . . 1 . . . . . 64 E CA . 51460 1 179 . 1 . 1 64 64 GLU N N 15 114.591 . . 1 . . . . . 64 E N . 51460 1 180 . 1 . 1 65 65 SER H H 1 7.522 . . 1 . . . . . 65 S HN . 51460 1 181 . 1 . 1 65 65 SER CA C 13 60.770 . . 1 . . . . . 65 S CA . 51460 1 182 . 1 . 1 65 65 SER N N 15 114.947 . . 1 . . . . . 65 S N . 51460 1 183 . 1 . 1 66 66 THR H H 1 8.564 . . 1 . . . . . 66 T HN . 51460 1 184 . 1 . 1 66 66 THR CA C 13 62.274 . . 1 . . . . . 66 T CA . 51460 1 185 . 1 . 1 66 66 THR N N 15 117.371 . . 1 . . . . . 66 T N . 51460 1 186 . 1 . 1 67 67 LEU H H 1 9.251 . . 1 . . . . . 67 L HN . 51460 1 187 . 1 . 1 67 67 LEU CA C 13 53.660 . . 1 . . . . . 67 L CA . 51460 1 188 . 1 . 1 67 67 LEU N N 15 127.637 . . 1 . . . . . 67 L N . 51460 1 189 . 1 . 1 68 68 HIS H H 1 9.136 . . 1 . . . . . 68 H HN . 51460 1 190 . 1 . 1 68 68 HIS CA C 13 56.394 . . 1 . . . . . 68 H CA . 51460 1 191 . 1 . 1 68 68 HIS N N 15 119.866 . . 1 . . . . . 68 H N . 51460 1 192 . 1 . 1 69 69 LEU H H 1 8.132 . . 1 . . . . . 69 L HN . 51460 1 193 . 1 . 1 69 69 LEU CA C 13 53.660 . . 1 . . . . . 69 L CA . 51460 1 194 . 1 . 1 69 69 LEU N N 15 123.859 . . 1 . . . . . 69 L N . 51460 1 195 . 1 . 1 70 70 VAL H H 1 9.022 . . 1 . . . . . 70 V HN . 51460 1 196 . 1 . 1 70 70 VAL CA C 13 60.496 . . 1 . . . . . 70 V CA . 51460 1 197 . 1 . 1 70 70 VAL N N 15 126.282 . . 1 . . . . . 70 V N . 51460 1 198 . 1 . 1 71 71 LEU H H 1 7.967 . . 1 . . . . . 71 L HN . 51460 1 199 . 1 . 1 71 71 LEU CA C 13 53.934 . . 1 . . . . . 71 L CA . 51460 1 200 . 1 . 1 71 71 LEU N N 15 122.932 . . 1 . . . . . 71 L N . 51460 1 201 . 1 . 1 72 72 ARG H H 1 8.450 . . 1 . . . . . 72 R HN . 51460 1 202 . 1 . 1 72 72 ARG CA C 13 55.711 . . 1 . . . . . 72 R CA . 51460 1 203 . 1 . 1 72 72 ARG N N 15 123.716 . . 1 . . . . . 72 R N . 51460 1 204 . 1 . 1 73 73 LEU H H 1 8.221 . . 1 . . . . . 73 L HN . 51460 1 205 . 1 . 1 73 73 LEU CA C 13 54.754 . . 1 . . . . . 73 L CA . 51460 1 206 . 1 . 1 73 73 LEU N N 15 124.572 . . 1 . . . . . 73 L N . 51460 1 207 . 1 . 1 74 74 ARG H H 1 8.310 . . 1 . . . . . 74 R HN . 51460 1 208 . 1 . 1 74 74 ARG CA C 13 56.531 . . 1 . . . . . 74 R CA . 51460 1 209 . 1 . 1 74 74 ARG N N 15 122.005 . . 1 . . . . . 74 R N . 51460 1 210 . 1 . 1 75 75 GLY H H 1 8.348 . . 1 . . . . . 75 G HN . 51460 1 211 . 1 . 1 75 75 GLY CA C 13 45.184 . . 1 . . . . . 75 G CA . 51460 1 212 . 1 . 1 75 75 GLY N N 15 111.098 . . 1 . . . . . 75 G N . 51460 1 213 . 1 . 1 76 76 GLY H H 1 7.814 . . 1 . . . . . 76 G HN . 51460 1 214 . 1 . 1 76 76 GLY CA C 13 46.004 . . 1 . . . . . 76 G CA . 51460 1 215 . 1 . 1 76 76 GLY N N 15 115.090 . . 1 . . . . . 76 G N . 51460 1 stop_ save_