data_31097 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31097 _Entry.Title ; Solution NMR structure of a RiPP proteusin precursor protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-06-28 _Entry.Accession_date 2023-06-28 _Entry.Last_release_date 2023-09-15 _Entry.Original_release_date 2023-09-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. McShan A. C. . . 31097 2 A. Vinayak A. . . . 31097 3 N. Nguyen N. A. . . 31097 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 31097 NHLP . 31097 RiPP . 31097 'nitrile hdydratase-like protein' . 31097 proteusin . 31097 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31097 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 173 31097 '15N chemical shifts' 60 31097 '1H chemical shifts' 60 31097 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 . . 2024-02-08 . original BMRB . 31097 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8TB1 'BMRB Entry Tracking System' 31097 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31097 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR structure of a RiPP proteusin precursor protein ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. McShan A. C. . . 31097 1 2 A. Vinayak A. . . . 31097 1 3 N. Nguyen N. A. . . 31097 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31097 _Assembly.ID 1 _Assembly.Name 'NHLP leader peptide family natural product, tumor homing peptide 1 (TH1) substrate chimera,MprE7-TH1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31097 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31097 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMMNEEQTQQYSQIVAKC WADAEFKAKLIADPKATLAA ESIAVPDGIELRVLENTATV VNLVLPPPPAEGELSDEDLG AVTGGLTVLPW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9677.898 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Chimera of MprE7 gene + synthetic tumor homing peptide 1 (TH1) substrate' _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 -3 GLY . 31097 1 2 -2 SER . 31097 1 3 -1 HIS . 31097 1 4 0 MET . 31097 1 5 1 MET . 31097 1 6 2 ASN . 31097 1 7 3 GLU . 31097 1 8 4 GLU . 31097 1 9 5 GLN . 31097 1 10 6 THR . 31097 1 11 7 GLN . 31097 1 12 8 GLN . 31097 1 13 9 TYR . 31097 1 14 10 SER . 31097 1 15 11 GLN . 31097 1 16 12 ILE . 31097 1 17 13 VAL . 31097 1 18 14 ALA . 31097 1 19 15 LYS . 31097 1 20 16 CYS . 31097 1 21 17 TRP . 31097 1 22 18 ALA . 31097 1 23 19 ASP . 31097 1 24 20 ALA . 31097 1 25 21 GLU . 31097 1 26 22 PHE . 31097 1 27 23 LYS . 31097 1 28 24 ALA . 31097 1 29 25 LYS . 31097 1 30 26 LEU . 31097 1 31 27 ILE . 31097 1 32 28 ALA . 31097 1 33 29 ASP . 31097 1 34 30 PRO . 31097 1 35 31 LYS . 31097 1 36 32 ALA . 31097 1 37 33 THR . 31097 1 38 34 LEU . 31097 1 39 35 ALA . 31097 1 40 36 ALA . 31097 1 41 37 GLU . 31097 1 42 38 SER . 31097 1 43 39 ILE . 31097 1 44 40 ALA . 31097 1 45 41 VAL . 31097 1 46 42 PRO . 31097 1 47 43 ASP . 31097 1 48 44 GLY . 31097 1 49 45 ILE . 31097 1 50 46 GLU . 31097 1 51 47 LEU . 31097 1 52 48 ARG . 31097 1 53 49 VAL . 31097 1 54 50 LEU . 31097 1 55 51 GLU . 31097 1 56 52 ASN . 31097 1 57 53 THR . 31097 1 58 54 ALA . 31097 1 59 55 THR . 31097 1 60 56 VAL . 31097 1 61 57 VAL . 31097 1 62 58 ASN . 31097 1 63 59 LEU . 31097 1 64 60 VAL . 31097 1 65 61 LEU . 31097 1 66 62 PRO . 31097 1 67 63 PRO . 31097 1 68 64 PRO . 31097 1 69 65 PRO . 31097 1 70 66 ALA . 31097 1 71 67 GLU . 31097 1 72 68 GLY . 31097 1 73 69 GLU . 31097 1 74 70 LEU . 31097 1 75 71 SER . 31097 1 76 72 ASP . 31097 1 77 73 GLU . 31097 1 78 74 ASP . 31097 1 79 75 LEU . 31097 1 80 76 GLY . 31097 1 81 77 ALA . 31097 1 82 78 VAL . 31097 1 83 79 THR . 31097 1 84 80 GLY . 31097 1 85 81 GLY . 31097 1 86 82 LEU . 31097 1 87 83 THR . 31097 1 88 84 VAL . 31097 1 89 85 LEU . 31097 1 90 86 PRO . 31097 1 91 87 TRP . 31097 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 31097 1 . SER 2 2 31097 1 . HIS 3 3 31097 1 . MET 4 4 31097 1 . MET 5 5 31097 1 . ASN 6 6 31097 1 . GLU 7 7 31097 1 . GLU 8 8 31097 1 . GLN 9 9 31097 1 . THR 10 10 31097 1 . GLN 11 11 31097 1 . GLN 12 12 31097 1 . TYR 13 13 31097 1 . SER 14 14 31097 1 . GLN 15 15 31097 1 . ILE 16 16 31097 1 . VAL 17 17 31097 1 . ALA 18 18 31097 1 . LYS 19 19 31097 1 . CYS 20 20 31097 1 . TRP 21 21 31097 1 . ALA 22 22 31097 1 . ASP 23 23 31097 1 . ALA 24 24 31097 1 . GLU 25 25 31097 1 . PHE 26 26 31097 1 . LYS 27 27 31097 1 . ALA 28 28 31097 1 . LYS 29 29 31097 1 . LEU 30 30 31097 1 . ILE 31 31 31097 1 . ALA 32 32 31097 1 . ASP 33 33 31097 1 . PRO 34 34 31097 1 . LYS 35 35 31097 1 . ALA 36 36 31097 1 . THR 37 37 31097 1 . LEU 38 38 31097 1 . ALA 39 39 31097 1 . ALA 40 40 31097 1 . GLU 41 41 31097 1 . SER 42 42 31097 1 . ILE 43 43 31097 1 . ALA 44 44 31097 1 . VAL 45 45 31097 1 . PRO 46 46 31097 1 . ASP 47 47 31097 1 . GLY 48 48 31097 1 . ILE 49 49 31097 1 . GLU 50 50 31097 1 . LEU 51 51 31097 1 . ARG 52 52 31097 1 . VAL 53 53 31097 1 . LEU 54 54 31097 1 . GLU 55 55 31097 1 . ASN 56 56 31097 1 . THR 57 57 31097 1 . ALA 58 58 31097 1 . THR 59 59 31097 1 . VAL 60 60 31097 1 . VAL 61 61 31097 1 . ASN 62 62 31097 1 . LEU 63 63 31097 1 . VAL 64 64 31097 1 . LEU 65 65 31097 1 . PRO 66 66 31097 1 . PRO 67 67 31097 1 . PRO 68 68 31097 1 . PRO 69 69 31097 1 . ALA 70 70 31097 1 . GLU 71 71 31097 1 . GLY 72 72 31097 1 . GLU 73 73 31097 1 . LEU 74 74 31097 1 . SER 75 75 31097 1 . ASP 76 76 31097 1 . GLU 77 77 31097 1 . ASP 78 78 31097 1 . LEU 79 79 31097 1 . GLY 80 80 31097 1 . ALA 81 81 31097 1 . VAL 82 82 31097 1 . THR 83 83 31097 1 . GLY 84 84 31097 1 . GLY 85 85 31097 1 . LEU 86 86 31097 1 . THR 87 87 31097 1 . VAL 88 88 31097 1 . LEU 89 89 31097 1 . PRO 90 90 31097 1 . TRP 91 91 31097 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 31097 _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 . 1704499 organism . 'Methylovulum psychrotolerans' 'Methylovulum psychrotolerans' . . Bacteria . Methylovulum psychrotolerans . . . . . . . . . . . AADEFJLK_03368 . 31097 1 2 1 $entity_1 . 32630 . . 'synthetic construct' . . . . . Methylovulum psychrotolerans . . . . . . . . . . . . . 31097 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 31097 _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 BL21(DE3)' . . 469008 . . . . . . . . . . . . 31097 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31097 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM [U-100% 13C; U-100% 15N] MprE7-TH1, 90% H2O/10% D2O' _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 MprE7-TH1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 31097 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 31097 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 31097 1 pH 6.5 . pH 31097 1 pressure 1 . atm 31097 1 temperature 298.15 . K 31097 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31097 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31097 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31097 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31097 _Software.ID 2 _Software.Type . _Software.Name CS-ROSETTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 31097 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31097 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31097 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31097 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31097 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 31097 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker AVIIIHD-800' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 31097 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'Bruker AVIIIHD-800' . 800 . . . 31097 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 31097 _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 . . . . . . . . . . . . . . . . . 31097 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31097 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31097 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31097 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31097 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 31097 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31097 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31097 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31097 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 31097 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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' . . . 31097 1 2 '3D 1H-15N NOESY' . . . 31097 1 3 '3D HNCACB' . . . 31097 1 4 '3D CBCA(CO)NH' . . . 31097 1 5 '3D HNCO' . . . 31097 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 18 18 ALA C C 13 181.065 . . . . . . . A 14 ALA C . 31097 1 2 . 1 . 1 19 19 LYS H H 1 7.629 . . . . . . . A 15 LYS H . 31097 1 3 . 1 . 1 19 19 LYS C C 13 178.548 . . . . . . . A 15 LYS C . 31097 1 4 . 1 . 1 19 19 LYS CA C 13 60.106 . . . . . . . A 15 LYS CA . 31097 1 5 . 1 . 1 19 19 LYS CB C 13 32.074 . . . . . . . A 15 LYS CB . 31097 1 6 . 1 . 1 19 19 LYS N N 15 119.748 . . . . . . . A 15 LYS N . 31097 1 7 . 1 . 1 20 20 CYS H H 1 7.864 . . . . . . . A 16 CYS H . 31097 1 8 . 1 . 1 20 20 CYS C C 13 176.791 . . . . . . . A 16 CYS C . 31097 1 9 . 1 . 1 20 20 CYS CA C 13 64.418 . . . . . . . A 16 CYS CA . 31097 1 10 . 1 . 1 20 20 CYS CB C 13 26.983 . . . . . . . A 16 CYS CB . 31097 1 11 . 1 . 1 20 20 CYS N N 15 116.645 . . . . . . . A 16 CYS N . 31097 1 12 . 1 . 1 21 21 TRP H H 1 7.990 . . . . . . . A 17 TRP H . 31097 1 13 . 1 . 1 21 21 TRP C C 13 177.916 . . . . . . . A 17 TRP C . 31097 1 14 . 1 . 1 21 21 TRP CA C 13 56.986 . . . . . . . A 17 TRP CA . 31097 1 15 . 1 . 1 21 21 TRP CB C 13 29.105 . . . . . . . A 17 TRP CB . 31097 1 16 . 1 . 1 21 21 TRP N N 15 117.977 . . . . . . . A 17 TRP N . 31097 1 17 . 1 . 1 22 22 ALA H H 1 7.577 . . . . . . . A 18 ALA H . 31097 1 18 . 1 . 1 22 22 ALA C C 13 177.876 . . . . . . . A 18 ALA C . 31097 1 19 . 1 . 1 22 22 ALA CA C 13 53.195 . . . . . . . A 18 ALA CA . 31097 1 20 . 1 . 1 22 22 ALA CB C 13 20.172 . . . . . . . A 18 ALA CB . 31097 1 21 . 1 . 1 22 22 ALA N N 15 118.709 . . . . . . . A 18 ALA N . 31097 1 22 . 1 . 1 23 23 ASP H H 1 8.155 . . . . . . . A 19 ASP H . 31097 1 23 . 1 . 1 23 23 ASP C C 13 174.634 . . . . . . . A 19 ASP C . 31097 1 24 . 1 . 1 23 23 ASP CA C 13 53.168 . . . . . . . A 19 ASP CA . 31097 1 25 . 1 . 1 23 23 ASP CB C 13 42.063 . . . . . . . A 19 ASP CB . 31097 1 26 . 1 . 1 23 23 ASP N N 15 119.547 . . . . . . . A 19 ASP N . 31097 1 27 . 1 . 1 24 24 ALA H H 1 8.858 . . . . . . . A 20 ALA H . 31097 1 28 . 1 . 1 24 24 ALA C C 13 181.068 . . . . . . . A 20 ALA C . 31097 1 29 . 1 . 1 24 24 ALA CA C 13 55.079 . . . . . . . A 20 ALA CA . 31097 1 30 . 1 . 1 24 24 ALA CB C 13 18.652 . . . . . . . A 20 ALA CB . 31097 1 31 . 1 . 1 24 24 ALA N N 15 127.632 . . . . . . . A 20 ALA N . 31097 1 32 . 1 . 1 25 25 GLU H H 1 8.372 . . . . . . . A 21 GLU H . 31097 1 33 . 1 . 1 25 25 GLU C C 13 178.891 . . . . . . . A 21 GLU C . 31097 1 34 . 1 . 1 25 25 GLU CA C 13 56.981 . . . . . . . A 21 GLU CA . 31097 1 35 . 1 . 1 25 25 GLU CB C 13 30.204 . . . . . . . A 21 GLU CB . 31097 1 36 . 1 . 1 25 25 GLU N N 15 119.841 . . . . . . . A 21 GLU N . 31097 1 37 . 1 . 1 26 26 PHE H H 1 7.894 . . . . . . . A 22 PHE H . 31097 1 38 . 1 . 1 26 26 PHE C C 13 176.456 . . . . . . . A 22 PHE C . 31097 1 39 . 1 . 1 26 26 PHE CA C 13 61.748 . . . . . . . A 22 PHE CA . 31097 1 40 . 1 . 1 26 26 PHE CB C 13 38.763 . . . . . . . A 22 PHE CB . 31097 1 41 . 1 . 1 26 26 PHE N N 15 123.188 . . . . . . . A 22 PHE N . 31097 1 42 . 1 . 1 27 27 LYS H H 1 8.216 . . . . . . . A 23 LYS H . 31097 1 43 . 1 . 1 27 27 LYS C C 13 177.125 . . . . . . . A 23 LYS C . 31097 1 44 . 1 . 1 27 27 LYS CA C 13 60.357 . . . . . . . A 23 LYS CA . 31097 1 45 . 1 . 1 27 27 LYS CB C 13 31.932 . . . . . . . A 23 LYS CB . 31097 1 46 . 1 . 1 27 27 LYS N N 15 118.399 . . . . . . . A 23 LYS N . 31097 1 47 . 1 . 1 28 28 ALA H H 1 7.650 . . . . . . . A 24 ALA H . 31097 1 48 . 1 . 1 28 28 ALA C C 13 181.163 . . . . . . . A 24 ALA C . 31097 1 49 . 1 . 1 28 28 ALA CA C 13 55.117 . . . . . . . A 24 ALA CA . 31097 1 50 . 1 . 1 28 28 ALA CB C 13 17.955 . . . . . . . A 24 ALA CB . 31097 1 51 . 1 . 1 28 28 ALA N N 15 117.426 . . . . . . . A 24 ALA N . 31097 1 52 . 1 . 1 29 29 LYS H H 1 7.759 . . . . . . . A 25 LYS H . 31097 1 53 . 1 . 1 29 29 LYS C C 13 178.313 . . . . . . . A 25 LYS C . 31097 1 54 . 1 . 1 29 29 LYS CA C 13 59.593 . . . . . . . A 25 LYS CA . 31097 1 55 . 1 . 1 29 29 LYS CB C 13 31.993 . . . . . . . A 25 LYS CB . 31097 1 56 . 1 . 1 29 29 LYS N N 15 120.470 . . . . . . . A 25 LYS N . 31097 1 57 . 1 . 1 30 30 LEU H H 1 8.219 . . . . . . . A 26 LEU H . 31097 1 58 . 1 . 1 30 30 LEU C C 13 176.429 . . . . . . . A 26 LEU C . 31097 1 59 . 1 . 1 30 30 LEU CA C 13 57.861 . . . . . . . A 26 LEU CA . 31097 1 60 . 1 . 1 30 30 LEU CB C 13 41.181 . . . . . . . A 26 LEU CB . 31097 1 61 . 1 . 1 30 30 LEU N N 15 121.734 . . . . . . . A 26 LEU N . 31097 1 62 . 1 . 1 31 31 ILE H H 1 7.729 . . . . . . . A 27 ILE H . 31097 1 63 . 1 . 1 31 31 ILE C C 13 178.531 . . . . . . . A 27 ILE C . 31097 1 64 . 1 . 1 31 31 ILE CA C 13 65.160 . . . . . . . A 27 ILE CA . 31097 1 65 . 1 . 1 31 31 ILE CB C 13 38.715 . . . . . . . A 27 ILE CB . 31097 1 66 . 1 . 1 31 31 ILE N N 15 113.712 . . . . . . . A 27 ILE N . 31097 1 67 . 1 . 1 32 32 ALA H H 1 7.676 . . . . . . . A 28 ALA H . 31097 1 68 . 1 . 1 32 32 ALA CA C 13 54.608 . . . . . . . A 28 ALA CA . 31097 1 69 . 1 . 1 32 32 ALA CB C 13 18.940 . . . . . . . A 28 ALA CB . 31097 1 70 . 1 . 1 32 32 ALA N N 15 120.004 . . . . . . . A 28 ALA N . 31097 1 71 . 1 . 1 34 34 PRO C C 13 178.953 . . . . . . . A 30 PRO C . 31097 1 72 . 1 . 1 35 35 LYS H H 1 8.371 . . . . . . . A 31 LYS H . 31097 1 73 . 1 . 1 35 35 LYS C C 13 179.457 . . . . . . . A 31 LYS C . 31097 1 74 . 1 . 1 35 35 LYS CA C 13 61.214 . . . . . . . A 31 LYS CA . 31097 1 75 . 1 . 1 35 35 LYS CB C 13 32.070 . . . . . . . A 31 LYS CB . 31097 1 76 . 1 . 1 35 35 LYS N N 15 116.116 . . . . . . . A 31 LYS N . 31097 1 77 . 1 . 1 36 36 ALA H H 1 7.796 . . . . . . . A 32 ALA H . 31097 1 78 . 1 . 1 36 36 ALA C C 13 181.265 . . . . . . . A 32 ALA C . 31097 1 79 . 1 . 1 36 36 ALA CA C 13 54.705 . . . . . . . A 32 ALA CA . 31097 1 80 . 1 . 1 36 36 ALA CB C 13 18.900 . . . . . . . A 32 ALA CB . 31097 1 81 . 1 . 1 36 36 ALA N N 15 121.088 . . . . . . . A 32 ALA N . 31097 1 82 . 1 . 1 37 37 THR H H 1 8.005 . . . . . . . A 33 THR H . 31097 1 83 . 1 . 1 37 37 THR CA C 13 63.250 . . . . . . . A 33 THR CA . 31097 1 84 . 1 . 1 37 37 THR CB C 13 68.232 . . . . . . . A 33 THR CB . 31097 1 85 . 1 . 1 37 37 THR N N 15 116.962 . . . . . . . A 33 THR N . 31097 1 86 . 1 . 1 39 39 ALA C C 13 182.139 . . . . . . . A 35 ALA C . 31097 1 87 . 1 . 1 40 40 ALA H H 1 7.555 . . . . . . . A 36 ALA H . 31097 1 88 . 1 . 1 40 40 ALA C C 13 178.785 . . . . . . . A 36 ALA C . 31097 1 89 . 1 . 1 40 40 ALA CA C 13 54.470 . . . . . . . A 36 ALA CA . 31097 1 90 . 1 . 1 40 40 ALA CB C 13 17.830 . . . . . . . A 36 ALA CB . 31097 1 91 . 1 . 1 40 40 ALA N N 15 121.355 . . . . . . . A 36 ALA N . 31097 1 92 . 1 . 1 41 41 GLU H H 1 7.453 . . . . . . . A 37 GLU H . 31097 1 93 . 1 . 1 41 41 GLU C C 13 175.124 . . . . . . . A 37 GLU C . 31097 1 94 . 1 . 1 41 41 GLU CA C 13 54.627 . . . . . . . A 37 GLU CA . 31097 1 95 . 1 . 1 41 41 GLU CB C 13 29.546 . . . . . . . A 37 GLU CB . 31097 1 96 . 1 . 1 41 41 GLU N N 15 117.469 . . . . . . . A 37 GLU N . 31097 1 97 . 1 . 1 42 42 SER H H 1 7.853 . . . . . . . A 38 SER H . 31097 1 98 . 1 . 1 42 42 SER C C 13 173.541 . . . . . . . A 38 SER C . 31097 1 99 . 1 . 1 42 42 SER CB C 13 61.141 . . . . . . . A 38 SER CB . 31097 1 100 . 1 . 1 42 42 SER N N 15 109.808 . . . . . . . A 38 SER N . 31097 1 101 . 1 . 1 43 43 ILE H H 1 7.947 . . . . . . . A 39 ILE H . 31097 1 102 . 1 . 1 43 43 ILE C C 13 174.084 . . . . . . . A 39 ILE C . 31097 1 103 . 1 . 1 43 43 ILE CA C 13 60.518 . . . . . . . A 39 ILE CA . 31097 1 104 . 1 . 1 43 43 ILE CB C 13 38.727 . . . . . . . A 39 ILE CB . 31097 1 105 . 1 . 1 43 43 ILE N N 15 121.678 . . . . . . . A 39 ILE N . 31097 1 106 . 1 . 1 44 44 ALA H H 1 8.436 . . . . . . . A 40 ALA H . 31097 1 107 . 1 . 1 44 44 ALA C C 13 176.332 . . . . . . . A 40 ALA C . 31097 1 108 . 1 . 1 44 44 ALA CA C 13 51.529 . . . . . . . A 40 ALA CA . 31097 1 109 . 1 . 1 44 44 ALA CB C 13 18.989 . . . . . . . A 40 ALA CB . 31097 1 110 . 1 . 1 44 44 ALA N N 15 130.608 . . . . . . . A 40 ALA N . 31097 1 111 . 1 . 1 45 45 VAL H H 1 7.851 . . . . . . . A 41 VAL H . 31097 1 112 . 1 . 1 45 45 VAL CA C 13 59.439 . . . . . . . A 41 VAL CA . 31097 1 113 . 1 . 1 45 45 VAL N N 15 123.410 . . . . . . . A 41 VAL N . 31097 1 114 . 1 . 1 46 46 PRO C C 13 176.849 . . . . . . . A 42 PRO C . 31097 1 115 . 1 . 1 47 47 ASP H H 1 8.381 . . . . . . . A 43 ASP H . 31097 1 116 . 1 . 1 47 47 ASP C C 13 176.925 . . . . . . . A 43 ASP C . 31097 1 117 . 1 . 1 47 47 ASP CA C 13 54.976 . . . . . . . A 43 ASP CA . 31097 1 118 . 1 . 1 47 47 ASP CB C 13 41.182 . . . . . . . A 43 ASP CB . 31097 1 119 . 1 . 1 47 47 ASP N N 15 120.782 . . . . . . . A 43 ASP N . 31097 1 120 . 1 . 1 48 48 GLY H H 1 8.358 . . . . . . . A 44 GLY H . 31097 1 121 . 1 . 1 48 48 GLY C C 13 173.827 . . . . . . . A 44 GLY C . 31097 1 122 . 1 . 1 48 48 GLY CA C 13 45.685 . . . . . . . A 44 GLY CA . 31097 1 123 . 1 . 1 48 48 GLY N N 15 109.166 . . . . . . . A 44 GLY N . 31097 1 124 . 1 . 1 49 49 ILE H H 1 7.095 . . . . . . . A 45 ILE H . 31097 1 125 . 1 . 1 49 49 ILE C C 13 175.038 . . . . . . . A 45 ILE C . 31097 1 126 . 1 . 1 49 49 ILE CA C 13 59.379 . . . . . . . A 45 ILE CA . 31097 1 127 . 1 . 1 49 49 ILE CB C 13 39.570 . . . . . . . A 45 ILE CB . 31097 1 128 . 1 . 1 49 49 ILE N N 15 117.189 . . . . . . . A 45 ILE N . 31097 1 129 . 1 . 1 50 50 GLU H H 1 8.820 . . . . . . . A 46 GLU H . 31097 1 130 . 1 . 1 50 50 GLU C C 13 173.838 . . . . . . . A 46 GLU C . 31097 1 131 . 1 . 1 50 50 GLU CA C 13 55.123 . . . . . . . A 46 GLU CA . 31097 1 132 . 1 . 1 50 50 GLU CB C 13 30.925 . . . . . . . A 46 GLU CB . 31097 1 133 . 1 . 1 50 50 GLU N N 15 127.745 . . . . . . . A 46 GLU N . 31097 1 134 . 1 . 1 51 51 LEU H H 1 8.346 . . . . . . . A 47 LEU H . 31097 1 135 . 1 . 1 51 51 LEU C C 13 174.833 . . . . . . . A 47 LEU C . 31097 1 136 . 1 . 1 51 51 LEU CA C 13 53.301 . . . . . . . A 47 LEU CA . 31097 1 137 . 1 . 1 51 51 LEU CB C 13 45.041 . . . . . . . A 47 LEU CB . 31097 1 138 . 1 . 1 51 51 LEU N N 15 126.219 . . . . . . . A 47 LEU N . 31097 1 139 . 1 . 1 52 52 ARG H H 1 8.497 . . . . . . . A 48 ARG H . 31097 1 140 . 1 . 1 52 52 ARG C C 13 174.067 . . . . . . . A 48 ARG C . 31097 1 141 . 1 . 1 52 52 ARG CA C 13 55.163 . . . . . . . A 48 ARG CA . 31097 1 142 . 1 . 1 52 52 ARG CB C 13 32.889 . . . . . . . A 48 ARG CB . 31097 1 143 . 1 . 1 52 52 ARG N N 15 119.349 . . . . . . . A 48 ARG N . 31097 1 144 . 1 . 1 53 53 VAL H H 1 8.576 . . . . . . . A 49 VAL H . 31097 1 145 . 1 . 1 53 53 VAL C C 13 176.248 . . . . . . . A 49 VAL C . 31097 1 146 . 1 . 1 53 53 VAL CA C 13 61.552 . . . . . . . A 49 VAL CA . 31097 1 147 . 1 . 1 53 53 VAL CB C 13 32.656 . . . . . . . A 49 VAL CB . 31097 1 148 . 1 . 1 53 53 VAL N N 15 123.151 . . . . . . . A 49 VAL N . 31097 1 149 . 1 . 1 54 54 LEU H H 1 8.306 . . . . . . . A 50 LEU H . 31097 1 150 . 1 . 1 54 54 LEU C C 13 177.345 . . . . . . . A 50 LEU C . 31097 1 151 . 1 . 1 54 54 LEU CA C 13 55.384 . . . . . . . A 50 LEU CA . 31097 1 152 . 1 . 1 54 54 LEU CB C 13 42.368 . . . . . . . A 50 LEU CB . 31097 1 153 . 1 . 1 54 54 LEU N N 15 125.953 . . . . . . . A 50 LEU N . 31097 1 154 . 1 . 1 55 55 GLU H H 1 8.383 . . . . . . . A 51 GLU H . 31097 1 155 . 1 . 1 55 55 GLU CA C 13 57.017 . . . . . . . A 51 GLU CA . 31097 1 156 . 1 . 1 55 55 GLU CB C 13 30.296 . . . . . . . A 51 GLU CB . 31097 1 157 . 1 . 1 55 55 GLU N N 15 121.570 . . . . . . . A 51 GLU N . 31097 1 158 . 1 . 1 57 57 THR C C 13 174.152 . . . . . . . A 53 THR C . 31097 1 159 . 1 . 1 58 58 ALA H H 1 8.639 . . . . . . . A 54 ALA H . 31097 1 160 . 1 . 1 58 58 ALA C C 13 178.764 . . . . . . . A 54 ALA C . 31097 1 161 . 1 . 1 58 58 ALA CA C 13 54.608 . . . . . . . A 54 ALA CA . 31097 1 162 . 1 . 1 58 58 ALA CB C 13 18.816 . . . . . . . A 54 ALA CB . 31097 1 163 . 1 . 1 58 58 ALA N N 15 119.118 . . . . . . . A 54 ALA N . 31097 1 164 . 1 . 1 59 59 THR H H 1 7.879 . . . . . . . A 55 THR H . 31097 1 165 . 1 . 1 59 59 THR C C 13 173.749 . . . . . . . A 55 THR C . 31097 1 166 . 1 . 1 59 59 THR CA C 13 61.336 . . . . . . . A 55 THR CA . 31097 1 167 . 1 . 1 59 59 THR CB C 13 70.197 . . . . . . . A 55 THR CB . 31097 1 168 . 1 . 1 59 59 THR N N 15 102.621 . . . . . . . A 55 THR N . 31097 1 169 . 1 . 1 60 60 VAL H H 1 7.529 . . . . . . . A 56 VAL H . 31097 1 170 . 1 . 1 60 60 VAL C C 13 175.160 . . . . . . . A 56 VAL C . 31097 1 171 . 1 . 1 60 60 VAL CA C 13 62.589 . . . . . . . A 56 VAL CA . 31097 1 172 . 1 . 1 60 60 VAL CB C 13 34.074 . . . . . . . A 56 VAL CB . 31097 1 173 . 1 . 1 60 60 VAL N N 15 125.144 . . . . . . . A 56 VAL N . 31097 1 174 . 1 . 1 61 61 VAL H H 1 7.812 . . . . . . . A 57 VAL H . 31097 1 175 . 1 . 1 61 61 VAL CA C 13 58.659 . . . . . . . A 57 VAL CA . 31097 1 176 . 1 . 1 61 61 VAL CB C 13 29.539 . . . . . . . A 57 VAL CB . 31097 1 177 . 1 . 1 61 61 VAL N N 15 126.389 . . . . . . . A 57 VAL N . 31097 1 178 . 1 . 1 62 62 ASN C C 13 176.272 . . . . . . . A 58 ASN C . 31097 1 179 . 1 . 1 63 63 LEU H H 1 8.248 . . . . . . . A 59 LEU H . 31097 1 180 . 1 . 1 63 63 LEU C C 13 176.704 . . . . . . . A 59 LEU C . 31097 1 181 . 1 . 1 63 63 LEU CA C 13 55.652 . . . . . . . A 59 LEU CA . 31097 1 182 . 1 . 1 63 63 LEU CB C 13 42.233 . . . . . . . A 59 LEU CB . 31097 1 183 . 1 . 1 63 63 LEU N N 15 123.740 . . . . . . . A 59 LEU N . 31097 1 184 . 1 . 1 64 64 VAL H H 1 8.175 . . . . . . . A 60 VAL H . 31097 1 185 . 1 . 1 64 64 VAL C C 13 174.386 . . . . . . . A 60 VAL C . 31097 1 186 . 1 . 1 64 64 VAL CA C 13 62.345 . . . . . . . A 60 VAL CA . 31097 1 187 . 1 . 1 64 64 VAL CB C 13 32.590 . . . . . . . A 60 VAL CB . 31097 1 188 . 1 . 1 64 64 VAL N N 15 122.608 . . . . . . . A 60 VAL N . 31097 1 189 . 1 . 1 65 65 LEU H H 1 8.296 . . . . . . . A 61 LEU H . 31097 1 190 . 1 . 1 65 65 LEU CA C 13 52.721 . . . . . . . A 61 LEU CA . 31097 1 191 . 1 . 1 65 65 LEU CB C 13 42.360 . . . . . . . A 61 LEU CB . 31097 1 192 . 1 . 1 65 65 LEU N N 15 126.110 . . . . . . . A 61 LEU N . 31097 1 193 . 1 . 1 69 69 PRO C C 13 176.569 . . . . . . . A 65 PRO C . 31097 1 194 . 1 . 1 70 70 ALA H H 1 8.279 . . . . . . . A 66 ALA H . 31097 1 195 . 1 . 1 70 70 ALA C C 13 177.707 . . . . . . . A 66 ALA C . 31097 1 196 . 1 . 1 70 70 ALA CA C 13 52.178 . . . . . . . A 66 ALA CA . 31097 1 197 . 1 . 1 70 70 ALA CB C 13 19.374 . . . . . . . A 66 ALA CB . 31097 1 198 . 1 . 1 70 70 ALA N N 15 124.636 . . . . . . . A 66 ALA N . 31097 1 199 . 1 . 1 71 71 GLU H H 1 8.361 . . . . . . . A 67 GLU H . 31097 1 200 . 1 . 1 71 71 GLU C C 13 177.118 . . . . . . . A 67 GLU C . 31097 1 201 . 1 . 1 71 71 GLU CA C 13 56.981 . . . . . . . A 67 GLU CA . 31097 1 202 . 1 . 1 71 71 GLU CB C 13 30.098 . . . . . . . A 67 GLU CB . 31097 1 203 . 1 . 1 71 71 GLU N N 15 119.882 . . . . . . . A 67 GLU N . 31097 1 204 . 1 . 1 72 72 GLY H H 1 8.421 . . . . . . . A 68 GLY H . 31097 1 205 . 1 . 1 72 72 GLY C C 13 173.964 . . . . . . . A 68 GLY C . 31097 1 206 . 1 . 1 72 72 GLY CA C 13 45.219 . . . . . . . A 68 GLY CA . 31097 1 207 . 1 . 1 72 72 GLY N N 15 110.339 . . . . . . . A 68 GLY N . 31097 1 208 . 1 . 1 73 73 GLU H H 1 8.122 . . . . . . . A 69 GLU H . 31097 1 209 . 1 . 1 73 73 GLU C C 13 176.434 . . . . . . . A 69 GLU C . 31097 1 210 . 1 . 1 73 73 GLU CA C 13 56.450 . . . . . . . A 69 GLU CA . 31097 1 211 . 1 . 1 73 73 GLU CB C 13 30.477 . . . . . . . A 69 GLU CB . 31097 1 212 . 1 . 1 73 73 GLU N N 15 120.178 . . . . . . . A 69 GLU N . 31097 1 213 . 1 . 1 74 74 LEU H H 1 8.347 . . . . . . . A 70 LEU H . 31097 1 214 . 1 . 1 74 74 LEU C C 13 177.239 . . . . . . . A 70 LEU C . 31097 1 215 . 1 . 1 74 74 LEU CA C 13 55.102 . . . . . . . A 70 LEU CA . 31097 1 216 . 1 . 1 74 74 LEU CB C 13 42.606 . . . . . . . A 70 LEU CB . 31097 1 217 . 1 . 1 74 74 LEU N N 15 123.190 . . . . . . . A 70 LEU N . 31097 1 218 . 1 . 1 75 75 SER H H 1 8.616 . . . . . . . A 71 SER H . 31097 1 219 . 1 . 1 75 75 SER C C 13 174.596 . . . . . . . A 71 SER C . 31097 1 220 . 1 . 1 75 75 SER CA C 13 58.007 . . . . . . . A 71 SER CA . 31097 1 221 . 1 . 1 75 75 SER CB C 13 64.541 . . . . . . . A 71 SER CB . 31097 1 222 . 1 . 1 75 75 SER N N 15 117.674 . . . . . . . A 71 SER N . 31097 1 223 . 1 . 1 76 76 ASP H H 1 8.533 . . . . . . . A 72 ASP H . 31097 1 224 . 1 . 1 76 76 ASP C C 13 177.147 . . . . . . . A 72 ASP C . 31097 1 225 . 1 . 1 76 76 ASP CA C 13 55.501 . . . . . . . A 72 ASP CA . 31097 1 226 . 1 . 1 76 76 ASP CB C 13 40.865 . . . . . . . A 72 ASP CB . 31097 1 227 . 1 . 1 76 76 ASP N N 15 122.579 . . . . . . . A 72 ASP N . 31097 1 228 . 1 . 1 77 77 GLU H H 1 8.415 . . . . . . . A 73 GLU H . 31097 1 229 . 1 . 1 77 77 GLU C C 13 176.905 . . . . . . . A 73 GLU C . 31097 1 230 . 1 . 1 77 77 GLU CA C 13 57.647 . . . . . . . A 73 GLU CA . 31097 1 231 . 1 . 1 77 77 GLU CB C 13 30.059 . . . . . . . A 73 GLU CB . 31097 1 232 . 1 . 1 77 77 GLU N N 15 120.461 . . . . . . . A 73 GLU N . 31097 1 233 . 1 . 1 78 78 ASP H H 1 8.215 . . . . . . . A 74 ASP H . 31097 1 234 . 1 . 1 78 78 ASP C C 13 177.035 . . . . . . . A 74 ASP C . 31097 1 235 . 1 . 1 78 78 ASP CA C 13 55.091 . . . . . . . A 74 ASP CA . 31097 1 236 . 1 . 1 78 78 ASP CB C 13 41.234 . . . . . . . A 74 ASP CB . 31097 1 237 . 1 . 1 78 78 ASP N N 15 121.049 . . . . . . . A 74 ASP N . 31097 1 238 . 1 . 1 79 79 LEU H H 1 8.235 . . . . . . . A 75 LEU H . 31097 1 239 . 1 . 1 79 79 LEU C C 13 178.547 . . . . . . . A 75 LEU C . 31097 1 240 . 1 . 1 79 79 LEU CA C 13 56.291 . . . . . . . A 75 LEU CA . 31097 1 241 . 1 . 1 79 79 LEU CB C 13 41.821 . . . . . . . A 75 LEU CB . 31097 1 242 . 1 . 1 79 79 LEU N N 15 122.598 . . . . . . . A 75 LEU N . 31097 1 243 . 1 . 1 80 80 GLY H H 1 8.392 . . . . . . . A 76 GLY H . 31097 1 244 . 1 . 1 80 80 GLY C C 13 174.561 . . . . . . . A 76 GLY C . 31097 1 245 . 1 . 1 80 80 GLY CA C 13 45.798 . . . . . . . A 76 GLY CA . 31097 1 246 . 1 . 1 80 80 GLY N N 15 108.127 . . . . . . . A 76 GLY N . 31097 1 247 . 1 . 1 81 81 ALA H H 1 7.931 . . . . . . . A 77 ALA H . 31097 1 248 . 1 . 1 81 81 ALA C C 13 178.112 . . . . . . . A 77 ALA C . 31097 1 249 . 1 . 1 81 81 ALA CA C 13 53.028 . . . . . . . A 77 ALA CA . 31097 1 250 . 1 . 1 81 81 ALA CB C 13 19.163 . . . . . . . A 77 ALA CB . 31097 1 251 . 1 . 1 81 81 ALA N N 15 123.123 . . . . . . . A 77 ALA N . 31097 1 252 . 1 . 1 82 82 VAL H H 1 8.083 . . . . . . . A 78 VAL H . 31097 1 253 . 1 . 1 82 82 VAL C C 13 176.816 . . . . . . . A 78 VAL C . 31097 1 254 . 1 . 1 82 82 VAL CA C 13 62.618 . . . . . . . A 78 VAL CA . 31097 1 255 . 1 . 1 82 82 VAL CB C 13 32.586 . . . . . . . A 78 VAL CB . 31097 1 256 . 1 . 1 82 82 VAL N N 15 118.916 . . . . . . . A 78 VAL N . 31097 1 257 . 1 . 1 83 83 THR H H 1 8.213 . . . . . . . A 79 THR H . 31097 1 258 . 1 . 1 83 83 THR C C 13 175.377 . . . . . . . A 79 THR C . 31097 1 259 . 1 . 1 83 83 THR CA C 13 62.344 . . . . . . . A 79 THR CA . 31097 1 260 . 1 . 1 83 83 THR CB C 13 69.977 . . . . . . . A 79 THR CB . 31097 1 261 . 1 . 1 83 83 THR N N 15 117.105 . . . . . . . A 79 THR N . 31097 1 262 . 1 . 1 84 84 GLY H H 1 8.283 . . . . . . . A 80 GLY H . 31097 1 263 . 1 . 1 84 84 GLY C C 13 174.594 . . . . . . . A 80 GLY C . 31097 1 264 . 1 . 1 84 84 GLY CA C 13 45.689 . . . . . . . A 80 GLY CA . 31097 1 265 . 1 . 1 84 84 GLY N N 15 110.610 . . . . . . . A 80 GLY N . 31097 1 266 . 1 . 1 85 85 GLY H H 1 8.222 . . . . . . . A 81 GLY H . 31097 1 267 . 1 . 1 85 85 GLY C C 13 173.959 . . . . . . . A 81 GLY C . 31097 1 268 . 1 . 1 85 85 GLY CA C 13 45.372 . . . . . . . A 81 GLY CA . 31097 1 269 . 1 . 1 85 85 GLY N N 15 108.194 . . . . . . . A 81 GLY N . 31097 1 270 . 1 . 1 86 86 LEU H H 1 8.023 . . . . . . . A 82 LEU H . 31097 1 271 . 1 . 1 86 86 LEU C C 13 177.239 . . . . . . . A 82 LEU C . 31097 1 272 . 1 . 1 86 86 LEU CA C 13 55.209 . . . . . . . A 82 LEU CA . 31097 1 273 . 1 . 1 86 86 LEU CB C 13 42.568 . . . . . . . A 82 LEU CB . 31097 1 274 . 1 . 1 86 86 LEU N N 15 121.095 . . . . . . . A 82 LEU N . 31097 1 275 . 1 . 1 87 87 THR H H 1 8.167 . . . . . . . A 83 THR H . 31097 1 276 . 1 . 1 87 87 THR C C 13 174.097 . . . . . . . A 83 THR C . 31097 1 277 . 1 . 1 87 87 THR CA C 13 62.438 . . . . . . . A 83 THR CA . 31097 1 278 . 1 . 1 87 87 THR CB C 13 69.840 . . . . . . . A 83 THR CB . 31097 1 279 . 1 . 1 87 87 THR N N 15 114.984 . . . . . . . A 83 THR N . 31097 1 280 . 1 . 1 88 88 VAL H H 1 8.135 . . . . . . . A 84 VAL H . 31097 1 281 . 1 . 1 88 88 VAL C C 13 175.605 . . . . . . . A 84 VAL C . 31097 1 282 . 1 . 1 88 88 VAL CA C 13 62.432 . . . . . . . A 84 VAL CA . 31097 1 283 . 1 . 1 88 88 VAL CB C 13 32.748 . . . . . . . A 84 VAL CB . 31097 1 284 . 1 . 1 88 88 VAL N N 15 123.524 . . . . . . . A 84 VAL N . 31097 1 285 . 1 . 1 89 89 LEU H H 1 8.340 . . . . . . . A 85 LEU H . 31097 1 286 . 1 . 1 89 89 LEU CA C 13 52.683 . . . . . . . A 85 LEU CA . 31097 1 287 . 1 . 1 89 89 LEU CB C 13 41.634 . . . . . . . A 85 LEU CB . 31097 1 288 . 1 . 1 89 89 LEU N N 15 127.994 . . . . . . . A 85 LEU N . 31097 1 289 . 1 . 1 90 90 PRO C C 13 175.478 . . . . . . . A 86 PRO C . 31097 1 290 . 1 . 1 91 91 TRP H H 1 7.305 . . . . . . . A 87 TRP H . 31097 1 291 . 1 . 1 91 91 TRP CA C 13 58.284 . . . . . . . A 87 TRP CA . 31097 1 292 . 1 . 1 91 91 TRP CB C 13 29.772 . . . . . . . A 87 TRP CB . 31097 1 293 . 1 . 1 91 91 TRP N N 15 125.028 . . . . . . . A 87 TRP N . 31097 1 stop_ save_