data_50539 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50539 _Entry.Title ; Mechanistic basis for ubiquitin modulation of a protein energy landscape ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-28 _Entry.Accession_date 2020-10-28 _Entry.Last_release_date 2020-10-28 _Entry.Original_release_date 2020-10-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 ; Amide proton, amide nitrogen, Ca, and Cb assignments for Barstar K60 with the following mutations. K1R K2R K21R K22R C40A K78R compared to wildtype Barstar. ; _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 Emma Carroll . C. . . 50539 2 Naomi Latorraca . R. . . 50539 3 Johanna Lindner . . . . 50539 4 Brendan Maguire . . . . 50539 5 Jeff Pelton . G. . . 50539 6 Susan Marqusee . . . . 50539 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Marqusee group, University of California, Berkeley' . 50539 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50539 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 123 50539 '15N chemical shifts' 69 50539 '1H chemical shifts' 69 50539 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-03-17 . original BMRB . 50539 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50539 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33723075 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Mechanistic basis for ubiquitin modulation of a protein energy landscape ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 118 _Citation.Journal_issue 12 _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 e2025126118 _Citation.Page_last e2025126118 _Citation.Year 2021 _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 Emma Carroll . C. . . 50539 1 2 Naomi Latorraca . R. . . 50539 1 3 Johanna Lindner . . . . 50539 1 4 Brendan Maguire . . . . 50539 1 5 Jeff Pelton . G. . . 50539 1 6 Susan Marqusee . . . . 50539 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'barstar, ubiquitin' 50539 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50539 _Assembly.ID 1 _Assembly.Name BarstarK60_AN1 _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 BarstarK60_AC1 1 $entity_1 . . yes native no no . . . 50539 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50539 _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 ; GPGRRAVINGEQIRSISDLH QTLRRELALPEYYGENLDAL WDALTGWVEYPLVLEWRQFE QSKQLTENGAESVLQVFREA RAEGCDITIILS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'The first G is residue -2, the first R is residue 1' _Entity.Polymer_author_seq_details ; Six mutations compared to wildtype Barstar - K1R K2R K21R K22R C40A K78R. Cloning artifact leaves GPG scar on N-terminus. ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'K1R K2R K21R K22R C40A K78R' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1BTA . Barstar . . . . . . . . . . . . . . 50539 1 stop_ 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 GLY . 50539 1 2 -1 PRO . 50539 1 3 0 GLY . 50539 1 4 1 ARG . 50539 1 5 2 ARG . 50539 1 6 3 ALA . 50539 1 7 4 VAL . 50539 1 8 5 ILE . 50539 1 9 6 ASN . 50539 1 10 7 GLY . 50539 1 11 8 GLU . 50539 1 12 9 GLN . 50539 1 13 10 ILE . 50539 1 14 11 ARG . 50539 1 15 12 SER . 50539 1 16 13 ILE . 50539 1 17 14 SER . 50539 1 18 15 ASP . 50539 1 19 16 LEU . 50539 1 20 17 HIS . 50539 1 21 18 GLN . 50539 1 22 19 THR . 50539 1 23 20 LEU . 50539 1 24 21 ARG . 50539 1 25 22 ARG . 50539 1 26 23 GLU . 50539 1 27 24 LEU . 50539 1 28 25 ALA . 50539 1 29 26 LEU . 50539 1 30 27 PRO . 50539 1 31 28 GLU . 50539 1 32 29 TYR . 50539 1 33 30 TYR . 50539 1 34 31 GLY . 50539 1 35 32 GLU . 50539 1 36 33 ASN . 50539 1 37 34 LEU . 50539 1 38 35 ASP . 50539 1 39 36 ALA . 50539 1 40 37 LEU . 50539 1 41 38 TRP . 50539 1 42 39 ASP . 50539 1 43 40 ALA . 50539 1 44 41 LEU . 50539 1 45 42 THR . 50539 1 46 43 GLY . 50539 1 47 44 TRP . 50539 1 48 45 VAL . 50539 1 49 46 GLU . 50539 1 50 47 TYR . 50539 1 51 48 PRO . 50539 1 52 49 LEU . 50539 1 53 50 VAL . 50539 1 54 51 LEU . 50539 1 55 52 GLU . 50539 1 56 53 TRP . 50539 1 57 54 ARG . 50539 1 58 55 GLN . 50539 1 59 56 PHE . 50539 1 60 57 GLU . 50539 1 61 58 GLN . 50539 1 62 59 SER . 50539 1 63 60 LYS . 50539 1 64 61 GLN . 50539 1 65 62 LEU . 50539 1 66 63 THR . 50539 1 67 64 GLU . 50539 1 68 65 ASN . 50539 1 69 66 GLY . 50539 1 70 67 ALA . 50539 1 71 68 GLU . 50539 1 72 69 SER . 50539 1 73 70 VAL . 50539 1 74 71 LEU . 50539 1 75 72 GLN . 50539 1 76 73 VAL . 50539 1 77 74 PHE . 50539 1 78 75 ARG . 50539 1 79 76 GLU . 50539 1 80 77 ALA . 50539 1 81 78 ARG . 50539 1 82 79 ALA . 50539 1 83 80 GLU . 50539 1 84 81 GLY . 50539 1 85 82 CYS . 50539 1 86 83 ASP . 50539 1 87 84 ILE . 50539 1 88 85 THR . 50539 1 89 86 ILE . 50539 1 90 87 ILE . 50539 1 91 88 LEU . 50539 1 92 89 SER . 50539 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50539 1 . PRO 2 2 50539 1 . GLY 3 3 50539 1 . ARG 4 4 50539 1 . ARG 5 5 50539 1 . ALA 6 6 50539 1 . VAL 7 7 50539 1 . ILE 8 8 50539 1 . ASN 9 9 50539 1 . GLY 10 10 50539 1 . GLU 11 11 50539 1 . GLN 12 12 50539 1 . ILE 13 13 50539 1 . ARG 14 14 50539 1 . SER 15 15 50539 1 . ILE 16 16 50539 1 . SER 17 17 50539 1 . ASP 18 18 50539 1 . LEU 19 19 50539 1 . HIS 20 20 50539 1 . GLN 21 21 50539 1 . THR 22 22 50539 1 . LEU 23 23 50539 1 . ARG 24 24 50539 1 . ARG 25 25 50539 1 . GLU 26 26 50539 1 . LEU 27 27 50539 1 . ALA 28 28 50539 1 . LEU 29 29 50539 1 . PRO 30 30 50539 1 . GLU 31 31 50539 1 . TYR 32 32 50539 1 . TYR 33 33 50539 1 . GLY 34 34 50539 1 . GLU 35 35 50539 1 . ASN 36 36 50539 1 . LEU 37 37 50539 1 . ASP 38 38 50539 1 . ALA 39 39 50539 1 . LEU 40 40 50539 1 . TRP 41 41 50539 1 . ASP 42 42 50539 1 . ALA 43 43 50539 1 . LEU 44 44 50539 1 . THR 45 45 50539 1 . GLY 46 46 50539 1 . TRP 47 47 50539 1 . VAL 48 48 50539 1 . GLU 49 49 50539 1 . TYR 50 50 50539 1 . PRO 51 51 50539 1 . LEU 52 52 50539 1 . VAL 53 53 50539 1 . LEU 54 54 50539 1 . GLU 55 55 50539 1 . TRP 56 56 50539 1 . ARG 57 57 50539 1 . GLN 58 58 50539 1 . PHE 59 59 50539 1 . GLU 60 60 50539 1 . GLN 61 61 50539 1 . SER 62 62 50539 1 . LYS 63 63 50539 1 . GLN 64 64 50539 1 . LEU 65 65 50539 1 . THR 66 66 50539 1 . GLU 67 67 50539 1 . ASN 68 68 50539 1 . GLY 69 69 50539 1 . ALA 70 70 50539 1 . GLU 71 71 50539 1 . SER 72 72 50539 1 . VAL 73 73 50539 1 . LEU 74 74 50539 1 . GLN 75 75 50539 1 . VAL 76 76 50539 1 . PHE 77 77 50539 1 . ARG 78 78 50539 1 . GLU 79 79 50539 1 . ALA 80 80 50539 1 . ARG 81 81 50539 1 . ALA 82 82 50539 1 . GLU 83 83 50539 1 . GLY 84 84 50539 1 . CYS 85 85 50539 1 . ASP 86 86 50539 1 . ILE 87 87 50539 1 . THR 88 88 50539 1 . ILE 89 89 50539 1 . ILE 90 90 50539 1 . LEU 91 91 50539 1 . SER 92 92 50539 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 50539 _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 . 1390 organism . 'Bacillus amyloliquefaciens' 'Bacillus amyloliquefaciens' . . Bacteria . Bacillus amyloliquefaciens . . . . . . . . . . . . . 50539 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 50539 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pEC062 . . . 50539 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50539 _Sample.ID 1 _Sample.Name BarstarK60_13C15N _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Uniformly labeled with 15N ammonium chloride and 13C glucose in M9 expression media Buffer: 50 mM sodium phosphate pH 6.5 50 mM sodium chloride Protein concentration: 1 mM ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O / 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 BarstarK60 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 50539 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50539 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50539 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 50539 _Sample_condition_list.ID 1 _Sample_condition_list.Name BarstarK60_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' 0.129 . M 50539 1 pH 6.5 . pH 50539 1 pressure 1 . bar 50539 1 temperature 298 . K 50539 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50539 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50539 1 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50539 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50539 2 'data analysis' . 50539 2 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50539 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version 8.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50539 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 50539 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV900 _NMR_spectrometer.Details 'Equipped with TCI cryoprobe' _NMR_spectrometer.Manufacturer 'Bruker-Biospin Inc.' _NMR_spectrometer.Model AV2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 50539 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50539 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50539 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50539 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 50539 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Barstar_ref1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 50539 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50539 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 50539 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 50539 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name BarstarK60_CS _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50539 1 2 '3D HNCA' . . . 50539 1 3 '3D HNCACB' . . . 50539 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 . . 50539 1 2 $software_3 . . 50539 1 3 $software_2 . . 50539 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 3 3 GLY H H 1 8.52 0.02 . 1 . . . . . 0 GLY H . 50539 1 2 . 1 . 1 3 3 GLY CA C 13 44.9 0.2 . 1 . . . . . 0 GLY CA . 50539 1 3 . 1 . 1 3 3 GLY N N 15 109.3 0.2 . 1 . . . . . 0 GLY N . 50539 1 4 . 1 . 1 4 4 ARG H H 1 8.20 0.02 . 1 . . . . . 1 ARG H . 50539 1 5 . 1 . 1 4 4 ARG CA C 13 55.3 0.2 . 1 . . . . . 1 ARG CA . 50539 1 6 . 1 . 1 4 4 ARG N N 15 120.6 0.2 . 1 . . . . . 1 ARG N . 50539 1 7 . 1 . 1 5 5 ARG H H 1 8.64 0.02 . 1 . . . . . 2 ARG H . 50539 1 8 . 1 . 1 5 5 ARG CA C 13 54.5 0.2 . 1 . . . . . 2 ARG CA . 50539 1 9 . 1 . 1 5 5 ARG N N 15 125.8 . . 1 . . . . . 2 ARG N . 50539 1 10 . 1 . 1 6 6 ALA H H 1 9.21 0.02 . 1 . . . . . 3 ALA H . 50539 1 11 . 1 . 1 6 6 ALA CA C 13 50.0 0.2 . 1 . . . . . 3 ALA CA . 50539 1 12 . 1 . 1 6 6 ALA CB C 13 21.8 0.2 . 1 . . . . . 3 ALA CB . 50539 1 13 . 1 . 1 6 6 ALA N N 15 130.4 0.2 . 1 . . . . . 3 ALA N . 50539 1 14 . 1 . 1 7 7 VAL H H 1 8.97 0.02 . 1 . . . . . 4 VAL H . 50539 1 15 . 1 . 1 7 7 VAL CA C 13 61.0 0.2 . 1 . . . . . 4 VAL CA . 50539 1 16 . 1 . 1 7 7 VAL CB C 13 33.9 0.2 . 1 . . . . . 4 VAL CB . 50539 1 17 . 1 . 1 7 7 VAL N N 15 123.9 0.2 . 1 . . . . . 4 VAL N . 50539 1 18 . 1 . 1 8 8 ILE H H 1 8.87 0.02 . 1 . . . . . 5 ILE H . 50539 1 19 . 1 . 1 8 8 ILE CA C 13 59.0 0.2 . 1 . . . . . 5 ILE CA . 50539 1 20 . 1 . 1 8 8 ILE CB C 13 39.4 0.2 . 1 . . . . . 5 ILE CB . 50539 1 21 . 1 . 1 8 8 ILE N N 15 125.5 0.2 . 1 . . . . . 5 ILE N . 50539 1 22 . 1 . 1 9 9 ASN H H 1 8.88 0.02 . 1 . . . . . 6 ASN H . 50539 1 23 . 1 . 1 9 9 ASN CA C 13 52.6 0.2 . 1 . . . . . 6 ASN CA . 50539 1 24 . 1 . 1 9 9 ASN CB C 13 37.5 0.2 . 1 . . . . . 6 ASN CB . 50539 1 25 . 1 . 1 9 9 ASN N N 15 126.3 . . 1 . . . . . 6 ASN N . 50539 1 26 . 1 . 1 10 10 GLY H H 1 8.46 0.02 . 1 . . . . . 7 GLY H . 50539 1 27 . 1 . 1 10 10 GLY CA C 13 48.2 0.2 . 1 . . . . . 7 GLY CA . 50539 1 28 . 1 . 1 10 10 GLY N N 15 113.3 0.2 . 1 . . . . . 7 GLY N . 50539 1 29 . 1 . 1 11 11 GLU H H 1 9.83 0.02 . 1 . . . . . 8 GLU H . 50539 1 30 . 1 . 1 11 11 GLU CA C 13 57.5 0.2 . 1 . . . . . 8 GLU CA . 50539 1 31 . 1 . 1 11 11 GLU CB C 13 28.1 0.2 . 1 . . . . . 8 GLU CB . 50539 1 32 . 1 . 1 11 11 GLU N N 15 120.6 0.2 . 1 . . . . . 8 GLU N . 50539 1 33 . 1 . 1 12 12 GLN H H 1 7.98 0.02 . 1 . . . . . 9 GLN H . 50539 1 34 . 1 . 1 12 12 GLN CA C 13 55.1 0.2 . 1 . . . . . 9 GLN CA . 50539 1 35 . 1 . 1 12 12 GLN CB C 13 28.6 0.2 . 1 . . . . . 9 GLN CB . 50539 1 36 . 1 . 1 12 12 GLN N N 15 117.2 . . 1 . . . . . 9 GLN N . 50539 1 37 . 1 . 1 13 13 ILE H H 1 7.07 0.02 . 1 . . . . . 10 ILE H . 50539 1 38 . 1 . 1 13 13 ILE CA C 13 58.7 0.2 . 1 . . . . . 10 ILE CA . 50539 1 39 . 1 . 1 13 13 ILE CB C 13 36.3 0.2 . 1 . . . . . 10 ILE CB . 50539 1 40 . 1 . 1 13 13 ILE N N 15 120.2 0.2 . 1 . . . . . 10 ILE N . 50539 1 41 . 1 . 1 14 14 ARG H H 1 9.21 0.02 . 1 . . . . . 11 ARG H . 50539 1 42 . 1 . 1 14 14 ARG CA C 13 55.7 0.2 . 1 . . . . . 11 ARG CA . 50539 1 43 . 1 . 1 14 14 ARG CB C 13 30.6 0.2 . 1 . . . . . 11 ARG CB . 50539 1 44 . 1 . 1 14 14 ARG N N 15 123.5 . . 1 . . . . . 11 ARG N . 50539 1 45 . 1 . 1 15 15 SER H H 1 7.69 0.02 . 1 . . . . . 12 SER H . 50539 1 46 . 1 . 1 15 15 SER CA C 13 56.8 0.2 . 1 . . . . . 12 SER CA . 50539 1 47 . 1 . 1 15 15 SER CB C 13 65.7 0.2 . 1 . . . . . 12 SER CB . 50539 1 48 . 1 . 1 15 15 SER N N 15 109.8 0.2 . 1 . . . . . 12 SER N . 50539 1 49 . 1 . 1 16 16 ILE H H 1 9.47 0.02 . 1 . . . . . 13 ILE H . 50539 1 50 . 1 . 1 16 16 ILE CA C 13 62.3 0.2 . 1 . . . . . 13 ILE CA . 50539 1 51 . 1 . 1 16 16 ILE CB C 13 37.9 0.2 . 1 . . . . . 13 ILE CB . 50539 1 52 . 1 . 1 16 16 ILE N N 15 122.2 0.2 . 1 . . . . . 13 ILE N . 50539 1 53 . 1 . 1 17 17 SER H H 1 8.18 0.02 . 1 . . . . . 14 SER H . 50539 1 54 . 1 . 1 17 17 SER N N 15 118.2 . . 1 . . . . . 14 SER N . 50539 1 55 . 1 . 1 18 18 ASP H H 1 8.00 0.02 . 1 . . . . . 15 ASP H . 50539 1 56 . 1 . 1 18 18 ASP CA C 13 57.3 0.2 . 1 . . . . . 15 ASP CA . 50539 1 57 . 1 . 1 18 18 ASP CB C 13 41.6 0.2 . 1 . . . . . 15 ASP CB . 50539 1 58 . 1 . 1 18 18 ASP N N 15 121.4 . . 1 . . . . . 15 ASP N . 50539 1 59 . 1 . 1 19 19 LEU H H 1 7.79 0.02 . 1 . . . . . 16 LEU H . 50539 1 60 . 1 . 1 19 19 LEU CA C 13 58.3 0.2 . 1 . . . . . 16 LEU CA . 50539 1 61 . 1 . 1 19 19 LEU CB C 13 40.9 0.2 . 1 . . . . . 16 LEU CB . 50539 1 62 . 1 . 1 19 19 LEU N N 15 122.0 . . 1 . . . . . 16 LEU N . 50539 1 63 . 1 . 1 20 20 HIS H H 1 8.19 0.02 . 1 . . . . . 17 HIS H . 50539 1 64 . 1 . 1 20 20 HIS CA C 13 62.0 0.2 . 1 . . . . . 17 HIS CA . 50539 1 65 . 1 . 1 20 20 HIS CB C 13 31.3 0.2 . 1 . . . . . 17 HIS CB . 50539 1 66 . 1 . 1 20 20 HIS N N 15 118.3 . . 1 . . . . . 17 HIS N . 50539 1 67 . 1 . 1 21 21 GLN H H 1 8.72 0.02 . 1 . . . . . 18 GLN H . 50539 1 68 . 1 . 1 21 21 GLN CA C 13 59.5 0.2 . 1 . . . . . 18 GLN CA . 50539 1 69 . 1 . 1 21 21 GLN CB C 13 27.8 0.2 . 1 . . . . . 18 GLN CB . 50539 1 70 . 1 . 1 21 21 GLN N N 15 119.5 . . 1 . . . . . 18 GLN N . 50539 1 71 . 1 . 1 22 22 THR H H 1 8.24 0.02 . 1 . . . . . 19 THR H . 50539 1 72 . 1 . 1 22 22 THR CB C 13 68.4 0.2 . 1 . . . . . 19 THR CB . 50539 1 73 . 1 . 1 22 22 THR N N 15 118.5 0.2 . 1 . . . . . 19 THR N . 50539 1 74 . 1 . 1 23 23 LEU H H 1 8.41 0.02 . 1 . . . . . 20 LEU H . 50539 1 75 . 1 . 1 23 23 LEU CA C 13 58.4 0.2 . 1 . . . . . 20 LEU CA . 50539 1 76 . 1 . 1 23 23 LEU CB C 13 41.2 0.2 . 1 . . . . . 20 LEU CB . 50539 1 77 . 1 . 1 23 23 LEU N N 15 121.2 0.2 . 1 . . . . . 20 LEU N . 50539 1 78 . 1 . 1 24 24 ARG H H 1 8.24 0.02 . 1 . . . . . 21 ARG H . 50539 1 79 . 1 . 1 24 24 ARG CA C 13 60.1 0.2 . 1 . . . . . 21 ARG CA . 50539 1 80 . 1 . 1 24 24 ARG CB C 13 29.5 0.2 . 1 . . . . . 21 ARG CB . 50539 1 81 . 1 . 1 24 24 ARG N N 15 118.1 0.2 . 1 . . . . . 21 ARG N . 50539 1 82 . 1 . 1 25 25 ARG H H 1 7.38 0.02 . 1 . . . . . 22 ARG H . 50539 1 83 . 1 . 1 25 25 ARG CA C 13 59.1 0.2 . 1 . . . . . 22 ARG CA . 50539 1 84 . 1 . 1 25 25 ARG CB C 13 30.5 0.2 . 1 . . . . . 22 ARG CB . 50539 1 85 . 1 . 1 25 25 ARG N N 15 116.9 0.2 . 1 . . . . . 22 ARG N . 50539 1 86 . 1 . 1 26 26 GLU H H 1 8.98 0.02 . 1 . . . . . 23 GLU H . 50539 1 87 . 1 . 1 26 26 GLU CA C 13 58.6 0.2 . 1 . . . . . 23 GLU CA . 50539 1 88 . 1 . 1 26 26 GLU N N 15 117.5 0.2 . 1 . . . . . 23 GLU N . 50539 1 89 . 1 . 1 27 27 LEU H H 1 8.29 0.02 . 1 . . . . . 24 LEU H . 50539 1 90 . 1 . 1 27 27 LEU CA C 13 54.3 0.2 . 1 . . . . . 24 LEU CA . 50539 1 91 . 1 . 1 27 27 LEU CB C 13 40.6 0.2 . 1 . . . . . 24 LEU CB . 50539 1 92 . 1 . 1 27 27 LEU N N 15 114.6 0.2 . 1 . . . . . 24 LEU N . 50539 1 93 . 1 . 1 28 28 ALA H H 1 7.46 0.02 . 1 . . . . . 25 ALA H . 50539 1 94 . 1 . 1 28 28 ALA CA C 13 52.5 0.2 . 1 . . . . . 25 ALA CA . 50539 1 95 . 1 . 1 28 28 ALA CB C 13 16.3 0.2 . 1 . . . . . 25 ALA CB . 50539 1 96 . 1 . 1 28 28 ALA N N 15 121.7 0.2 . 1 . . . . . 25 ALA N . 50539 1 97 . 1 . 1 29 29 LEU H H 1 7.95 0.02 . 1 . . . . . 26 LEU H . 50539 1 98 . 1 . 1 29 29 LEU CA C 13 53.0 0.2 . 1 . . . . . 26 LEU CA . 50539 1 99 . 1 . 1 29 29 LEU CB C 13 39.9 0.2 . 1 . . . . . 26 LEU CB . 50539 1 100 . 1 . 1 29 29 LEU N N 15 115.9 0.2 . 1 . . . . . 26 LEU N . 50539 1 101 . 1 . 1 31 31 GLU H H 1 8.62 0.02 . 1 . . . . . 28 GLU H . 50539 1 102 . 1 . 1 31 31 GLU CA C 13 58.8 0.2 . 1 . . . . . 28 GLU CA . 50539 1 103 . 1 . 1 31 31 GLU CB C 13 29.3 0.2 . 1 . . . . . 28 GLU CB . 50539 1 104 . 1 . 1 31 31 GLU N N 15 119.0 0.2 . 1 . . . . . 28 GLU N . 50539 1 105 . 1 . 1 33 33 TYR H H 1 7.31 0.02 . 1 . . . . . 30 TYR H . 50539 1 106 . 1 . 1 33 33 TYR CA C 13 58.5 0.2 . 1 . . . . . 30 TYR CA . 50539 1 107 . 1 . 1 33 33 TYR CB C 13 38.5 0.2 . 1 . . . . . 30 TYR CB . 50539 1 108 . 1 . 1 33 33 TYR N N 15 122.9 0.2 . 1 . . . . . 30 TYR N . 50539 1 109 . 1 . 1 34 34 GLY H H 1 8.02 0.02 . 9 . . . . . 31 GLY H . 50539 1 110 . 1 . 1 34 34 GLY CA C 13 45.3 0.2 . 9 . . . . . 31 GLY CA . 50539 1 111 . 1 . 1 34 34 GLY N N 15 113.0 0.2 . 9 . . . . . 31 GLY N . 50539 1 112 . 1 . 1 37 37 LEU H H 1 8.67 0.02 . 1 . . . . . 34 LEU H . 50539 1 113 . 1 . 1 37 37 LEU CA C 13 58.6 0.2 . 1 . . . . . 34 LEU CA . 50539 1 114 . 1 . 1 37 37 LEU CB C 13 40.8 0.2 . 1 . . . . . 34 LEU CB . 50539 1 115 . 1 . 1 37 37 LEU N N 15 118.9 . . 1 . . . . . 34 LEU N . 50539 1 116 . 1 . 1 38 38 ASP H H 1 8.25 0.02 . 1 . . . . . 35 ASP H . 50539 1 117 . 1 . 1 38 38 ASP CA C 13 57.5 0.2 . 1 . . . . . 35 ASP CA . 50539 1 118 . 1 . 1 38 38 ASP CB C 13 40.1 0.2 . 1 . . . . . 35 ASP CB . 50539 1 119 . 1 . 1 38 38 ASP N N 15 121.6 0.2 . 1 . . . . . 35 ASP N . 50539 1 120 . 1 . 1 39 39 ALA H H 1 8.39 0.02 . 1 . . . . . 36 ALA H . 50539 1 121 . 1 . 1 39 39 ALA CA C 13 54.2 0.2 . 1 . . . . . 36 ALA CA . 50539 1 122 . 1 . 1 39 39 ALA CB C 13 19.1 0.2 . 1 . . . . . 36 ALA CB . 50539 1 123 . 1 . 1 39 39 ALA N N 15 122.8 0.2 . 1 . . . . . 36 ALA N . 50539 1 124 . 1 . 1 42 42 ASP H H 1 8.33 0.02 . 1 . . . . . 39 ASP H . 50539 1 125 . 1 . 1 42 42 ASP CA C 13 57.3 0.2 . 1 . . . . . 39 ASP CA . 50539 1 126 . 1 . 1 42 42 ASP CB C 13 40.4 0.2 . 1 . . . . . 39 ASP CB . 50539 1 127 . 1 . 1 42 42 ASP N N 15 120.0 0.2 . 1 . . . . . 39 ASP N . 50539 1 128 . 1 . 1 43 43 ALA H H 1 8.27 0.02 . 1 . . . . . 40 ALA H . 50539 1 129 . 1 . 1 43 43 ALA CA C 13 54.3 0.2 . 1 . . . . . 40 ALA CA . 50539 1 130 . 1 . 1 43 43 ALA CB C 13 18.1 0.2 . 1 . . . . . 40 ALA CB . 50539 1 131 . 1 . 1 43 43 ALA N N 15 122.0 0.2 . 1 . . . . . 40 ALA N . 50539 1 132 . 1 . 1 44 44 LEU H H 1 8.69 0.02 . 1 . . . . . 41 LEU H . 50539 1 133 . 1 . 1 44 44 LEU CA C 13 57.2 0.2 . 1 . . . . . 41 LEU CA . 50539 1 134 . 1 . 1 44 44 LEU CB C 13 40.6 0.2 . 1 . . . . . 41 LEU CB . 50539 1 135 . 1 . 1 44 44 LEU N N 15 117.9 . . 1 . . . . . 41 LEU N . 50539 1 136 . 1 . 1 45 45 THR H H 1 7.83 0.02 . 1 . . . . . 42 THR H . 50539 1 137 . 1 . 1 45 45 THR CA C 13 62.8 0.2 . 1 . . . . . 42 THR CA . 50539 1 138 . 1 . 1 45 45 THR CB C 13 70.0 0.2 . 1 . . . . . 42 THR CB . 50539 1 139 . 1 . 1 45 45 THR N N 15 108.1 0.2 . 1 . . . . . 42 THR N . 50539 1 140 . 1 . 1 46 46 GLY H H 1 7.72 0.02 . 1 . . . . . 43 GLY H . 50539 1 141 . 1 . 1 46 46 GLY CA C 13 46.1 0.2 . 1 . . . . . 43 GLY CA . 50539 1 142 . 1 . 1 46 46 GLY N N 15 109.3 0.2 . 1 . . . . . 43 GLY N . 50539 1 143 . 1 . 1 48 48 VAL H H 1 7.96 0.02 . 9 . . . . . 45 VAL H . 50539 1 144 . 1 . 1 48 48 VAL CA C 13 63.3 0.2 . 9 . . . . . 45 VAL CA . 50539 1 145 . 1 . 1 48 48 VAL CB C 13 33.2 0.2 . 9 . . . . . 45 VAL CB . 50539 1 146 . 1 . 1 48 48 VAL N N 15 118.8 0.2 . 9 . . . . . 45 VAL N . 50539 1 147 . 1 . 1 52 52 LEU H H 1 8.82 0.02 . 1 . . . . . 49 LEU H . 50539 1 148 . 1 . 1 52 52 LEU CA C 13 53.6 0.2 . 1 . . . . . 49 LEU CA . 50539 1 149 . 1 . 1 52 52 LEU CB C 13 46.8 0.2 . 1 . . . . . 49 LEU CB . 50539 1 150 . 1 . 1 52 52 LEU N N 15 123.0 0.2 . 1 . . . . . 49 LEU N . 50539 1 151 . 1 . 1 53 53 VAL H H 1 8.80 0.02 . 1 . . . . . 50 VAL H . 50539 1 152 . 1 . 1 53 53 VAL CA C 13 61.5 0.2 . 1 . . . . . 50 VAL CA . 50539 1 153 . 1 . 1 53 53 VAL CB C 13 33.5 0.2 . 1 . . . . . 50 VAL CB . 50539 1 154 . 1 . 1 53 53 VAL N N 15 129.0 0.2 . 1 . . . . . 50 VAL N . 50539 1 155 . 1 . 1 54 54 LEU H H 1 9.17 0.02 . 1 . . . . . 51 LEU H . 50539 1 156 . 1 . 1 54 54 LEU CA C 13 52.7 0.2 . 1 . . . . . 51 LEU CA . 50539 1 157 . 1 . 1 54 54 LEU CB C 13 44.1 0.2 . 1 . . . . . 51 LEU CB . 50539 1 158 . 1 . 1 54 54 LEU N N 15 130.0 0.2 . 1 . . . . . 51 LEU N . 50539 1 159 . 1 . 1 55 55 GLU H H 1 9.19 0.02 . 1 . . . . . 52 GLU H . 50539 1 160 . 1 . 1 55 55 GLU CA C 13 54.4 0.2 . 1 . . . . . 52 GLU CA . 50539 1 161 . 1 . 1 55 55 GLU CB C 13 30.8 0.2 . 1 . . . . . 52 GLU CB . 50539 1 162 . 1 . 1 55 55 GLU N N 15 129.0 0.2 . 1 . . . . . 52 GLU N . 50539 1 163 . 1 . 1 57 57 ARG H H 1 8.45 0.02 . 9 . . . . . 54 ARG H . 50539 1 164 . 1 . 1 57 57 ARG CA C 13 55.2 0.2 . 9 . . . . . 54 ARG CA . 50539 1 165 . 1 . 1 57 57 ARG CB C 13 31.8 0.2 . 9 . . . . . 54 ARG CB . 50539 1 166 . 1 . 1 57 57 ARG N N 15 125.0 0.2 . 9 . . . . . 54 ARG N . 50539 1 167 . 1 . 1 58 58 GLN H H 1 8.76 0.02 . 9 . . . . . 55 GLN H . 50539 1 168 . 1 . 1 58 58 GLN CA C 13 56.9 0.2 . 9 . . . . . 55 GLN CA . 50539 1 169 . 1 . 1 58 58 GLN CB C 13 25.3 0.2 . 9 . . . . . 55 GLN CB . 50539 1 170 . 1 . 1 58 58 GLN N N 15 117.8 0.2 . 9 . . . . . 55 GLN N . 50539 1 171 . 1 . 1 60 60 GLU H H 1 9.21 0.02 . 1 . . . . . 57 GLU H . 50539 1 172 . 1 . 1 60 60 GLU CA C 13 59.6 0.2 . 1 . . . . . 57 GLU CA . 50539 1 173 . 1 . 1 60 60 GLU CB C 13 28.1 0.2 . 1 . . . . . 57 GLU CB . 50539 1 174 . 1 . 1 60 60 GLU N N 15 118.2 0.2 . 1 . . . . . 57 GLU N . 50539 1 175 . 1 . 1 61 61 GLN H H 1 7.73 0.02 . 9 . . . . . 58 GLN H . 50539 1 176 . 1 . 1 61 61 GLN CA C 13 58.6 0.2 . 9 . . . . . 58 GLN CA . 50539 1 177 . 1 . 1 61 61 GLN N N 15 118.6 0.2 . 9 . . . . . 58 GLN N . 50539 1 178 . 1 . 1 64 64 GLN H H 1 7.73 0.02 . 1 . . . . . 61 GLN H . 50539 1 179 . 1 . 1 64 64 GLN CA C 13 58.7 0.2 . 1 . . . . . 61 GLN CA . 50539 1 180 . 1 . 1 64 64 GLN CB C 13 28.1 0.2 . 1 . . . . . 61 GLN CB . 50539 1 181 . 1 . 1 64 64 GLN N N 15 118.6 0.2 . 1 . . . . . 61 GLN N . 50539 1 182 . 1 . 1 65 65 LEU H H 1 8.12 0.02 . 1 . . . . . 62 LEU H . 50539 1 183 . 1 . 1 65 65 LEU CA C 13 56.5 0.2 . 1 . . . . . 62 LEU CA . 50539 1 184 . 1 . 1 65 65 LEU CB C 13 41.9 0.2 . 1 . . . . . 62 LEU CB . 50539 1 185 . 1 . 1 65 65 LEU N N 15 119.4 0.2 . 1 . . . . . 62 LEU N . 50539 1 186 . 1 . 1 66 66 THR H H 1 7.37 0.02 . 1 . . . . . 63 THR H . 50539 1 187 . 1 . 1 66 66 THR CA C 13 60.9 0.2 . 1 . . . . . 63 THR CA . 50539 1 188 . 1 . 1 66 66 THR N N 15 104.6 0.2 . 1 . . . . . 63 THR N . 50539 1 189 . 1 . 1 67 67 GLU H H 1 8.35 0.02 . 1 . . . . . 64 GLU H . 50539 1 190 . 1 . 1 67 67 GLU CA C 13 58.3 0.2 . 1 . . . . . 64 GLU CA . 50539 1 191 . 1 . 1 67 67 GLU CB C 13 26.9 0.2 . 1 . . . . . 64 GLU CB . 50539 1 192 . 1 . 1 67 67 GLU N N 15 123.8 0.2 . 1 . . . . . 64 GLU N . 50539 1 193 . 1 . 1 68 68 ASN H H 1 8.90 0.02 . 1 . . . . . 65 ASN H . 50539 1 194 . 1 . 1 68 68 ASN CA C 13 55.5 0.2 . 1 . . . . . 65 ASN CA . 50539 1 195 . 1 . 1 68 68 ASN CB C 13 38.0 0.2 . 1 . . . . . 65 ASN CB . 50539 1 196 . 1 . 1 68 68 ASN N N 15 111.4 0.2 . 1 . . . . . 65 ASN N . 50539 1 197 . 1 . 1 69 69 GLY H H 1 8.72 0.02 . 1 . . . . . 66 GLY H . 50539 1 198 . 1 . 1 69 69 GLY CA C 13 47.6 0.2 . 1 . . . . . 66 GLY CA . 50539 1 199 . 1 . 1 69 69 GLY N N 15 112.0 0.2 . 1 . . . . . 66 GLY N . 50539 1 200 . 1 . 1 70 70 ALA H H 1 8.38 0.02 . 1 . . . . . 67 ALA H . 50539 1 201 . 1 . 1 70 70 ALA CA C 13 55.3 0.2 . 1 . . . . . 67 ALA CA . 50539 1 202 . 1 . 1 70 70 ALA CB C 13 19.0 0.2 . 1 . . . . . 67 ALA CB . 50539 1 203 . 1 . 1 70 70 ALA N N 15 119.9 0.2 . 1 . . . . . 67 ALA N . 50539 1 204 . 1 . 1 72 72 SER H H 1 7.69 0.02 . 1 . . . . . 69 SER H . 50539 1 205 . 1 . 1 72 72 SER CA C 13 61.7 0.2 . 1 . . . . . 69 SER CA . 50539 1 206 . 1 . 1 72 72 SER N N 15 115.0 0.2 . 1 . . . . . 69 SER N . 50539 1 207 . 1 . 1 73 73 VAL H H 1 7.50 0.02 . 1 . . . . . 70 VAL H . 50539 1 208 . 1 . 1 73 73 VAL CA C 13 66.7 0.2 . 1 . . . . . 70 VAL CA . 50539 1 209 . 1 . 1 73 73 VAL CB C 13 31.6 0.2 . 1 . . . . . 70 VAL CB . 50539 1 210 . 1 . 1 73 73 VAL N N 15 121.6 0.2 . 1 . . . . . 70 VAL N . 50539 1 211 . 1 . 1 74 74 LEU H H 1 8.35 0.02 . 1 . . . . . 71 LEU H . 50539 1 212 . 1 . 1 74 74 LEU CA C 13 58.5 0.2 . 1 . . . . . 71 LEU CA . 50539 1 213 . 1 . 1 74 74 LEU CB C 13 40.6 0.2 . 1 . . . . . 71 LEU CB . 50539 1 214 . 1 . 1 74 74 LEU N N 15 120.4 0.2 . 1 . . . . . 71 LEU N . 50539 1 215 . 1 . 1 75 75 GLN H H 1 8.39 0.02 . 1 . . . . . 72 GLN H . 50539 1 216 . 1 . 1 75 75 GLN CA C 13 58.8 0.2 . 1 . . . . . 72 GLN CA . 50539 1 217 . 1 . 1 75 75 GLN CB C 13 27.4 0.2 . 1 . . . . . 72 GLN CB . 50539 1 218 . 1 . 1 75 75 GLN N N 15 117.1 0.2 . 1 . . . . . 72 GLN N . 50539 1 219 . 1 . 1 76 76 VAL H H 1 7.56 0.02 . 1 . . . . . 73 VAL H . 50539 1 220 . 1 . 1 76 76 VAL CA C 13 67.0 0.2 . 1 . . . . . 73 VAL CA . 50539 1 221 . 1 . 1 76 76 VAL CB C 13 31.2 0.2 . 1 . . . . . 73 VAL CB . 50539 1 222 . 1 . 1 76 76 VAL N N 15 119.4 0.2 . 1 . . . . . 73 VAL N . 50539 1 223 . 1 . 1 77 77 PHE H H 1 7.55 0.02 . 1 . . . . . 74 PHE H . 50539 1 224 . 1 . 1 77 77 PHE CA C 13 62.8 0.2 . 1 . . . . . 74 PHE CA . 50539 1 225 . 1 . 1 77 77 PHE CB C 13 39.3 0.2 . 1 . . . . . 74 PHE CB . 50539 1 226 . 1 . 1 77 77 PHE N N 15 116.3 0.2 . 1 . . . . . 74 PHE N . 50539 1 227 . 1 . 1 78 78 ARG H H 1 8.42 0.02 . 1 . . . . . 75 ARG H . 50539 1 228 . 1 . 1 78 78 ARG CA C 13 60.6 0.2 . 1 . . . . . 75 ARG CA . 50539 1 229 . 1 . 1 78 78 ARG CB C 13 29.7 0.2 . 1 . . . . . 75 ARG CB . 50539 1 230 . 1 . 1 78 78 ARG N N 15 117.8 0.2 . 1 . . . . . 75 ARG N . 50539 1 231 . 1 . 1 79 79 GLU H H 1 8.96 0.02 . 1 . . . . . 76 GLU H . 50539 1 232 . 1 . 1 79 79 GLU CA C 13 59.1 0.2 . 1 . . . . . 76 GLU CA . 50539 1 233 . 1 . 1 79 79 GLU CB C 13 28.7 0.2 . 1 . . . . . 76 GLU CB . 50539 1 234 . 1 . 1 79 79 GLU N N 15 122.6 0.2 . 1 . . . . . 76 GLU N . 50539 1 235 . 1 . 1 80 80 ALA H H 1 8.68 0.02 . 1 . . . . . 77 ALA H . 50539 1 236 . 1 . 1 80 80 ALA CA C 13 55.6 0.2 . 1 . . . . . 77 ALA CA . 50539 1 237 . 1 . 1 80 80 ALA CB C 13 17.5 0.2 . 1 . . . . . 77 ALA CB . 50539 1 238 . 1 . 1 80 80 ALA N N 15 124.4 0.2 . 1 . . . . . 77 ALA N . 50539 1 239 . 1 . 1 82 82 ALA H H 1 8.12 0.02 . 1 . . . . . 79 ALA H . 50539 1 240 . 1 . 1 82 82 ALA CA C 13 54.8 0.2 . 1 . . . . . 79 ALA CA . 50539 1 241 . 1 . 1 82 82 ALA CB C 13 17.9 0.2 . 1 . . . . . 79 ALA CB . 50539 1 242 . 1 . 1 82 82 ALA N N 15 123.2 0.2 . 1 . . . . . 79 ALA N . 50539 1 243 . 1 . 1 83 83 GLU H H 1 7.69 0.02 . 1 . . . . . 80 GLU H . 50539 1 244 . 1 . 1 83 83 GLU CA C 13 56.1 0.2 . 1 . . . . . 80 GLU CA . 50539 1 245 . 1 . 1 83 83 GLU CB C 13 29.3 0.2 . 1 . . . . . 80 GLU CB . 50539 1 246 . 1 . 1 83 83 GLU N N 15 116.8 0.2 . 1 . . . . . 80 GLU N . 50539 1 247 . 1 . 1 84 84 GLY H H 1 7.82 0.02 . 1 . . . . . 81 GLY H . 50539 1 248 . 1 . 1 84 84 GLY CA C 13 44.9 0.2 . 1 . . . . . 81 GLY CA . 50539 1 249 . 1 . 1 84 84 GLY N N 15 105.6 0.2 . 1 . . . . . 81 GLY N . 50539 1 250 . 1 . 1 85 85 CYS H H 1 7.81 0.02 . 1 . . . . . 82 CYS H . 50539 1 251 . 1 . 1 85 85 CYS CA C 13 59.7 0.2 . 1 . . . . . 82 CYS CA . 50539 1 252 . 1 . 1 85 85 CYS CB C 13 27.5 0.2 . 1 . . . . . 82 CYS CB . 50539 1 253 . 1 . 1 85 85 CYS N N 15 120.2 0.2 . 1 . . . . . 82 CYS N . 50539 1 254 . 1 . 1 86 86 ASP H H 1 7.77 0.02 . 1 . . . . . 83 ASP H . 50539 1 255 . 1 . 1 86 86 ASP CA C 13 53.8 0.2 . 1 . . . . . 83 ASP CA . 50539 1 256 . 1 . 1 86 86 ASP CB C 13 38.9 0.2 . 1 . . . . . 83 ASP CB . 50539 1 257 . 1 . 1 86 86 ASP N N 15 124.1 0.2 . 1 . . . . . 83 ASP N . 50539 1 258 . 1 . 1 87 87 ILE H H 1 7.57 0.02 . 1 . . . . . 84 ILE H . 50539 1 259 . 1 . 1 87 87 ILE CA C 13 59.6 0.2 . 1 . . . . . 84 ILE CA . 50539 1 260 . 1 . 1 87 87 ILE CB C 13 42.4 0.2 . 1 . . . . . 84 ILE CB . 50539 1 261 . 1 . 1 87 87 ILE N N 15 126.3 0.2 . 1 . . . . . 84 ILE N . 50539 1 stop_ save_