data_26719 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26719 _Entry.Title ; Backbone and triple resonance 1H, 13C, and 15N Chemical Shift Assignments for residues 420-500 of Saccharomyces cerevisiae transcription factor Ash1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-12-11 _Entry.Accession_date 2015-12-11 _Entry.Last_release_date 2015-12-14 _Entry.Original_release_date 2015-12-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . 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 Erik Martin . W. . . 26719 2 Christy Grace . R. . . 26719 3 Tanja Mittag . . . . 26719 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . "Saint Jude Children's Research Hospital" . 26719 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26719 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 198 26719 '15N chemical shifts' 70 26719 '1H chemical shifts' 67 26719 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 . . 2018-02-23 . original BMRB . 26719 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26720 'Phosphorylated Ash1 420-500' 26719 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26719 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/jacs.6b10272 _Citation.PubMed_ID 27807972 _Citation.Full_citation . _Citation.Title ; Sequence Determinants of the Conformational Properties of an Intrinsically Disordered Protein Prior to and upon Multisite Phosphorylation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 138 _Citation.Journal_issue 47 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 15323 _Citation.Page_last 15335 _Citation.Year 2016 _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 Erik Martin E. W. . . 26719 1 2 Alex Holehouse A. S. . . 26719 1 3 Christy Grace C. R. . . 26719 1 4 Alex Hughes A. . . . 26719 1 5 Rohit Pappu R. V. . . 26719 1 6 Tanja Mittag T. . . . 26719 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ABSINTH 26719 1 SAXS 26719 1 SSP 26719 1 polymer 26719 1 proline 26719 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26719 _Assembly.ID 1 _Assembly.Name 'Ash1 420-500' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8830 _Assembly.Enzyme_commission_number . _Assembly.Details ; Residues 420-500 of the yeast transcription factor Ash1. An additional N-terminal Gly-Ala was present from the affinity tag cleavage. ; _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 'Ash1 420-500' 1 $Ash1_420-500 A . yes 'intrinsically disordered' no no . . . 26719 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ash1_420-500 _Entity.Sf_category entity _Entity.Sf_framecode Ash1_420-500 _Entity.Entry_ID 26719 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ash1_420-500 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GASASSSPSPSTPTKSGKMR SRSSSPVRPKAYTPSPRSPN YHRFALDSPPQSPRRSSNSS ITKKGSRRSSGSSPTRHTTR VCV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'N-terminal Gly-Ala are an artifact from affinity tag cleavage.' _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 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'C-terminal disordered 80 amino acids of Yeast transcription factor.' 26719 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 1 GLY . 26719 1 2 2 ALA . 26719 1 3 3 SER . 26719 1 4 4 ALA . 26719 1 5 5 SER . 26719 1 6 6 SER . 26719 1 7 7 SER . 26719 1 8 8 PRO . 26719 1 9 9 SER . 26719 1 10 10 PRO . 26719 1 11 11 SER . 26719 1 12 12 THR . 26719 1 13 13 PRO . 26719 1 14 14 THR . 26719 1 15 15 LYS . 26719 1 16 16 SER . 26719 1 17 17 GLY . 26719 1 18 18 LYS . 26719 1 19 19 MET . 26719 1 20 20 ARG . 26719 1 21 21 SER . 26719 1 22 22 ARG . 26719 1 23 23 SER . 26719 1 24 24 SER . 26719 1 25 25 SER . 26719 1 26 26 PRO . 26719 1 27 27 VAL . 26719 1 28 28 ARG . 26719 1 29 29 PRO . 26719 1 30 30 LYS . 26719 1 31 31 ALA . 26719 1 32 32 TYR . 26719 1 33 33 THR . 26719 1 34 34 PRO . 26719 1 35 35 SER . 26719 1 36 36 PRO . 26719 1 37 37 ARG . 26719 1 38 38 SER . 26719 1 39 39 PRO . 26719 1 40 40 ASN . 26719 1 41 41 TYR . 26719 1 42 42 HIS . 26719 1 43 43 ARG . 26719 1 44 44 PHE . 26719 1 45 45 ALA . 26719 1 46 46 LEU . 26719 1 47 47 ASP . 26719 1 48 48 SER . 26719 1 49 49 PRO . 26719 1 50 50 PRO . 26719 1 51 51 GLN . 26719 1 52 52 SER . 26719 1 53 53 PRO . 26719 1 54 54 ARG . 26719 1 55 55 ARG . 26719 1 56 56 SER . 26719 1 57 57 SER . 26719 1 58 58 ASN . 26719 1 59 59 SER . 26719 1 60 60 SER . 26719 1 61 61 ILE . 26719 1 62 62 THR . 26719 1 63 63 LYS . 26719 1 64 64 LYS . 26719 1 65 65 GLY . 26719 1 66 66 SER . 26719 1 67 67 ARG . 26719 1 68 68 ARG . 26719 1 69 69 SER . 26719 1 70 70 SER . 26719 1 71 71 GLY . 26719 1 72 72 SER . 26719 1 73 73 SER . 26719 1 74 74 PRO . 26719 1 75 75 THR . 26719 1 76 76 ARG . 26719 1 77 77 HIS . 26719 1 78 78 THR . 26719 1 79 79 THR . 26719 1 80 80 ARG . 26719 1 81 81 VAL . 26719 1 82 82 CYS . 26719 1 83 83 VAL . 26719 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 26719 1 . ALA 2 2 26719 1 . SER 3 3 26719 1 . ALA 4 4 26719 1 . SER 5 5 26719 1 . SER 6 6 26719 1 . SER 7 7 26719 1 . PRO 8 8 26719 1 . SER 9 9 26719 1 . PRO 10 10 26719 1 . SER 11 11 26719 1 . THR 12 12 26719 1 . PRO 13 13 26719 1 . THR 14 14 26719 1 . LYS 15 15 26719 1 . SER 16 16 26719 1 . GLY 17 17 26719 1 . LYS 18 18 26719 1 . MET 19 19 26719 1 . ARG 20 20 26719 1 . SER 21 21 26719 1 . ARG 22 22 26719 1 . SER 23 23 26719 1 . SER 24 24 26719 1 . SER 25 25 26719 1 . PRO 26 26 26719 1 . VAL 27 27 26719 1 . ARG 28 28 26719 1 . PRO 29 29 26719 1 . LYS 30 30 26719 1 . ALA 31 31 26719 1 . TYR 32 32 26719 1 . THR 33 33 26719 1 . PRO 34 34 26719 1 . SER 35 35 26719 1 . PRO 36 36 26719 1 . ARG 37 37 26719 1 . SER 38 38 26719 1 . PRO 39 39 26719 1 . ASN 40 40 26719 1 . TYR 41 41 26719 1 . HIS 42 42 26719 1 . ARG 43 43 26719 1 . PHE 44 44 26719 1 . ALA 45 45 26719 1 . LEU 46 46 26719 1 . ASP 47 47 26719 1 . SER 48 48 26719 1 . PRO 49 49 26719 1 . PRO 50 50 26719 1 . GLN 51 51 26719 1 . SER 52 52 26719 1 . PRO 53 53 26719 1 . ARG 54 54 26719 1 . ARG 55 55 26719 1 . SER 56 56 26719 1 . SER 57 57 26719 1 . ASN 58 58 26719 1 . SER 59 59 26719 1 . SER 60 60 26719 1 . ILE 61 61 26719 1 . THR 62 62 26719 1 . LYS 63 63 26719 1 . LYS 64 64 26719 1 . GLY 65 65 26719 1 . SER 66 66 26719 1 . ARG 67 67 26719 1 . ARG 68 68 26719 1 . SER 69 69 26719 1 . SER 70 70 26719 1 . GLY 71 71 26719 1 . SER 72 72 26719 1 . SER 73 73 26719 1 . PRO 74 74 26719 1 . THR 75 75 26719 1 . ARG 76 76 26719 1 . HIS 77 77 26719 1 . THR 78 78 26719 1 . THR 79 79 26719 1 . ARG 80 80 26719 1 . VAL 81 81 26719 1 . CYS 82 82 26719 1 . VAL 83 83 26719 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 26719 _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 $Ash1_420-500 . 4932 plasmid . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 26719 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 26719 _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 $Ash1_420-500 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET . . . 26719 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26719 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'PBS buffer w/ 10mM DTT' _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 'Ash1 420-500' '[U-100% 13C; U-100% 15N]' . . 1 $Ash1_420-500 . . 0.7 . . mM 0.1 . . . 26719 1 2 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 26719 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26719 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26719 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 26719 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1627 . M 26719 1 pH 6.95 0.05 pH 26719 1 pressure 1 . atm 26719 1 temperature 278 0.01 K 26719 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26719 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26719 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26719 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26719 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 26719 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 26719 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 26719 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26719 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26719 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26719 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26719 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26719 1 6 '3D (H)N(COCA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26719 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_Ash1_420-500_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode Ash1_420-500_reference _Chem_shift_reference.Entry_ID 26719 _Chem_shift_reference.ID 1 _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 na indirect 0.2514 . . . . . 26719 1 H 1 DSS 'methyl protons' . . . . ppm 0 na direct 1 . . . . . 26719 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.1013 . . . . . 26719 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_Ash1_420-500_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Ash1_420-500_shift_list _Assigned_chem_shift_list.Entry_ID 26719 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $Ash1_420-500_reference _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' . . . 26719 1 2 '3D HNCO' . . . 26719 1 3 '3D HNCACB' . . . 26719 1 4 '3D CBCA(CO)NH' . . . 26719 1 5 '3D HN(CA)CO' . . . 26719 1 6 '3D (H)N(COCA)NH' . . . 26719 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 $TOPSPIN . . 26719 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 SER H H 1 8.323 0.020 . 1 . . . . . 3 SER H . 26719 1 2 . 1 1 3 3 SER C C 13 174.519 0.300 . 1 . . . . . 3 SER C . 26719 1 3 . 1 1 3 3 SER CA C 13 58.183 0.300 . 1 . . . . . 3 SER CA . 26719 1 4 . 1 1 3 3 SER CB C 13 63.706 0.300 . 1 . . . . . 3 SER CB . 26719 1 5 . 1 1 3 3 SER N N 15 115.801 0.300 . 1 . . . . . 3 SER N . 26719 1 6 . 1 1 4 4 ALA H H 1 8.335 0.020 . 1 . . . . . 4 ALA H . 26719 1 7 . 1 1 4 4 ALA C C 13 177.939 0.300 . 1 . . . . . 4 ALA C . 26719 1 8 . 1 1 4 4 ALA CA C 13 52.583 0.300 . 1 . . . . . 4 ALA CA . 26719 1 9 . 1 1 4 4 ALA CB C 13 18.984 0.300 . 1 . . . . . 4 ALA CB . 26719 1 10 . 1 1 4 4 ALA N N 15 126.372 0.300 . 1 . . . . . 4 ALA N . 26719 1 11 . 1 1 5 5 SER H H 1 8.158 0.020 . 1 . . . . . 5 SER H . 26719 1 12 . 1 1 5 5 SER C C 13 174.620 0.300 . 1 . . . . . 5 SER C . 26719 1 13 . 1 1 5 5 SER CA C 13 58.260 0.300 . 1 . . . . . 5 SER CA . 26719 1 14 . 1 1 5 5 SER CB C 13 63.629 0.300 . 1 . . . . . 5 SER CB . 26719 1 15 . 1 1 5 5 SER N N 15 114.887 0.300 . 1 . . . . . 5 SER N . 26719 1 16 . 1 1 6 6 SER H H 1 8.132 0.020 . 1 . . . . . 6 SER H . 26719 1 17 . 1 1 6 6 SER C C 13 174.186 0.300 . 1 . . . . . 6 SER C . 26719 1 18 . 1 1 6 6 SER CA C 13 58.254 0.300 . 1 . . . . . 6 SER CA . 26719 1 19 . 1 1 6 6 SER CB C 13 63.823 0.300 . 1 . . . . . 6 SER CB . 26719 1 20 . 1 1 6 6 SER N N 15 117.768 0.300 . 1 . . . . . 6 SER N . 26719 1 21 . 1 1 7 7 SER H H 1 8.208 0.020 . 1 . . . . . 7 SER H . 26719 1 22 . 1 1 7 7 SER C C 13 172.397 0.300 . 1 . . . . . 7 SER C . 26719 1 23 . 1 1 7 7 SER CA C 13 56.467 0.300 . 1 . . . . . 7 SER CA . 26719 1 24 . 1 1 7 7 SER CB C 13 63.048 0.300 . 1 . . . . . 7 SER CB . 26719 1 25 . 1 1 7 7 SER N N 15 118.929 0.300 . 1 . . . . . 7 SER N . 26719 1 26 . 1 1 9 9 SER H H 1 8.288 0.020 . 1 . . . . . 9 SER H . 26719 1 27 . 1 1 9 9 SER C C 13 172.905 0.300 . 1 . . . . . 9 SER C . 26719 1 28 . 1 1 9 9 SER CA C 13 56.342 0.300 . 1 . . . . . 9 SER CA . 26719 1 29 . 1 1 9 9 SER CB C 13 63.399 0.300 . 1 . . . . . 9 SER CB . 26719 1 30 . 1 1 9 9 SER N N 15 118.004 0.300 . 1 . . . . . 9 SER N . 26719 1 31 . 1 1 10 10 PRO N N 15 137.774 0.300 . 1 . . . . . 10 PRO N . 26719 1 32 . 1 1 11 11 SER H H 1 8.260 0.020 . 1 . . . . . 11 SER H . 26719 1 33 . 1 1 11 11 SER C C 13 174.406 0.300 . 1 . . . . . 11 SER C . 26719 1 34 . 1 1 11 11 SER CA C 13 58.106 0.300 . 1 . . . . . 11 SER CA . 26719 1 35 . 1 1 11 11 SER CB C 13 63.706 0.300 . 1 . . . . . 11 SER CB . 26719 1 36 . 1 1 11 11 SER N N 15 116.124 0.300 . 1 . . . . . 11 SER N . 26719 1 37 . 1 1 12 12 THR H H 1 8.012 0.020 . 1 . . . . . 12 THR H . 26719 1 38 . 1 1 12 12 THR C C 13 172.826 0.300 . 1 . . . . . 12 THR C . 26719 1 39 . 1 1 12 12 THR CA C 13 59.860 0.300 . 1 . . . . . 12 THR CA . 26719 1 40 . 1 1 12 12 THR CB C 13 69.618 0.300 . 1 . . . . . 12 THR CB . 26719 1 41 . 1 1 12 12 THR N N 15 118.496 0.300 . 1 . . . . . 12 THR N . 26719 1 42 . 1 1 14 14 THR H H 1 8.170 0.020 . 1 . . . . . 14 THR H . 26719 1 43 . 1 1 14 14 THR C C 13 174.778 0.300 . 1 . . . . . 14 THR C . 26719 1 44 . 1 1 14 14 THR CA C 13 62.095 0.300 . 1 . . . . . 14 THR CA . 26719 1 45 . 1 1 14 14 THR CB C 13 69.766 0.300 . 1 . . . . . 14 THR CB . 26719 1 46 . 1 1 14 14 THR N N 15 115.449 0.300 . 1 . . . . . 14 THR N . 26719 1 47 . 1 1 15 15 LYS H H 1 8.293 0.020 . 1 . . . . . 15 LYS H . 26719 1 48 . 1 1 15 15 LYS C C 13 176.720 0.300 . 1 . . . . . 15 LYS C . 26719 1 49 . 1 1 15 15 LYS CA C 13 56.265 0.300 . 1 . . . . . 15 LYS CA . 26719 1 50 . 1 1 15 15 LYS CB C 13 32.639 0.300 . 1 . . . . . 15 LYS CB . 26719 1 51 . 1 1 15 15 LYS N N 15 124.145 0.300 . 1 . . . . . 15 LYS N . 26719 1 52 . 1 1 16 16 SER H H 1 8.222 0.020 . 1 . . . . . 16 SER H . 26719 1 53 . 1 1 16 16 SER C C 13 175.140 0.300 . 1 . . . . . 16 SER C . 26719 1 54 . 1 1 16 16 SER CA C 13 58.336 0.300 . 1 . . . . . 16 SER CA . 26719 1 55 . 1 1 16 16 SER CB C 13 63.629 0.300 . 1 . . . . . 16 SER CB . 26719 1 56 . 1 1 16 16 SER N N 15 117.113 0.300 . 1 . . . . . 16 SER N . 26719 1 57 . 1 1 17 17 GLY H H 1 8.273 0.020 . 1 . . . . . 17 GLY H . 26719 1 58 . 1 1 17 17 GLY C C 13 174.180 0.300 . 1 . . . . . 17 GLY C . 26719 1 59 . 1 1 17 17 GLY CA C 13 45.146 0.300 . 1 . . . . . 17 GLY CA . 26719 1 60 . 1 1 17 17 GLY N N 15 111.025 0.300 . 1 . . . . . 17 GLY N . 26719 1 61 . 1 1 18 18 LYS H H 1 7.994 0.020 . 1 . . . . . 18 LYS H . 26719 1 62 . 1 1 18 18 LYS C C 13 176.904 0.300 . 1 . . . . . 18 LYS C . 26719 1 63 . 1 1 18 18 LYS CA C 13 56.342 0.300 . 1 . . . . . 18 LYS CA . 26719 1 64 . 1 1 18 18 LYS CB C 13 32.792 0.300 . 1 . . . . . 18 LYS CB . 26719 1 65 . 1 1 18 18 LYS N N 15 120.770 0.300 . 1 . . . . . 18 LYS N . 26719 1 66 . 1 1 19 19 MET H H 1 8.244 0.020 . 1 . . . . . 19 MET H . 26719 1 67 . 1 1 19 19 MET C C 13 176.362 0.300 . 1 . . . . . 19 MET C . 26719 1 68 . 1 1 19 19 MET CA C 13 55.498 0.300 . 1 . . . . . 19 MET CA . 26719 1 69 . 1 1 19 19 MET CB C 13 32.178 0.300 . 1 . . . . . 19 MET CB . 26719 1 70 . 1 1 19 19 MET N N 15 121.672 0.300 . 1 . . . . . 19 MET N . 26719 1 71 . 1 1 20 20 ARG H H 1 8.229 0.020 . 1 . . . . . 20 ARG H . 26719 1 72 . 1 1 20 20 ARG C C 13 176.449 0.300 . 1 . . . . . 20 ARG C . 26719 1 73 . 1 1 20 20 ARG CA C 13 55.958 0.300 . 1 . . . . . 20 ARG CA . 26719 1 74 . 1 1 20 20 ARG CB C 13 30.491 0.300 . 1 . . . . . 20 ARG CB . 26719 1 75 . 1 1 20 20 ARG N N 15 122.996 0.300 . 1 . . . . . 20 ARG N . 26719 1 76 . 1 1 21 21 SER H H 1 8.258 0.020 . 1 . . . . . 21 SER H . 26719 1 77 . 1 1 21 21 SER C C 13 174.699 0.300 . 1 . . . . . 21 SER C . 26719 1 78 . 1 1 21 21 SER CA C 13 58.336 0.300 . 1 . . . . . 21 SER CA . 26719 1 79 . 1 1 21 21 SER CB C 13 63.553 0.300 . 1 . . . . . 21 SER CB . 26719 1 80 . 1 1 21 21 SER N N 15 117.605 0.300 . 1 . . . . . 21 SER N . 26719 1 81 . 1 1 22 22 ARG H H 1 8.346 0.020 . 1 . . . . . 22 ARG H . 26719 1 82 . 1 1 22 22 ARG C C 13 176.517 0.300 . 1 . . . . . 22 ARG C . 26719 1 83 . 1 1 22 22 ARG CA C 13 56.035 0.300 . 1 . . . . . 22 ARG CA . 26719 1 84 . 1 1 22 22 ARG CB C 13 30.567 0.300 . 1 . . . . . 22 ARG CB . 26719 1 85 . 1 1 22 22 ARG N N 15 123.371 0.300 . 1 . . . . . 22 ARG N . 26719 1 86 . 1 1 23 23 SER H H 1 8.239 0.020 . 1 . . . . . 23 SER H . 26719 1 87 . 1 1 23 23 SER C C 13 174.575 0.300 . 1 . . . . . 23 SER C . 26719 1 88 . 1 1 23 23 SER CA C 13 58.336 0.300 . 1 . . . . . 23 SER CA . 26719 1 89 . 1 1 23 23 SER CB C 13 63.553 0.300 . 1 . . . . . 23 SER CB . 26719 1 90 . 1 1 23 23 SER N N 15 117.080 0.300 . 1 . . . . . 23 SER N . 26719 1 91 . 1 1 24 24 SER H H 1 8.217 0.020 . 1 . . . . . 24 SER H . 26719 1 92 . 1 1 24 24 SER C C 13 174.203 0.300 . 1 . . . . . 24 SER C . 26719 1 93 . 1 1 24 24 SER CA C 13 58.493 0.300 . 1 . . . . . 24 SER CA . 26719 1 94 . 1 1 24 24 SER CB C 13 63.427 0.300 . 1 . . . . . 24 SER CB . 26719 1 95 . 1 1 24 24 SER N N 15 118.030 0.300 . 1 . . . . . 24 SER N . 26719 1 96 . 1 1 25 25 SER H H 1 8.148 0.020 . 1 . . . . . 25 SER H . 26719 1 97 . 1 1 25 25 SER C C 13 172.408 0.300 . 1 . . . . . 25 SER C . 26719 1 98 . 1 1 25 25 SER CA C 13 56.467 0.300 . 1 . . . . . 25 SER CA . 26719 1 99 . 1 1 25 25 SER CB C 13 63.144 0.300 . 1 . . . . . 25 SER CB . 26719 1 100 . 1 1 25 25 SER N N 15 118.903 0.300 . 1 . . . . . 25 SER N . 26719 1 101 . 1 1 27 27 VAL H H 1 8.123 0.020 . 1 . . . . . 27 VAL H . 26719 1 102 . 1 1 27 27 VAL C C 13 176.179 0.300 . 1 . . . . . 27 VAL C . 26719 1 103 . 1 1 27 27 VAL CA C 13 62.479 0.300 . 1 . . . . . 27 VAL CA . 26719 1 104 . 1 1 27 27 VAL CB C 13 32.219 0.300 . 1 . . . . . 27 VAL CB . 26719 1 105 . 1 1 27 27 VAL N N 15 121.449 0.300 . 1 . . . . . 27 VAL N . 26719 1 106 . 1 1 28 28 ARG H H 1 8.311 0.020 . 1 . . . . . 28 ARG H . 26719 1 107 . 1 1 28 28 ARG C C 13 174.056 0.300 . 1 . . . . . 28 ARG C . 26719 1 108 . 1 1 28 28 ARG CA C 13 53.504 0.300 . 1 . . . . . 28 ARG CA . 26719 1 109 . 1 1 28 28 ARG CB C 13 29.800 0.300 . 1 . . . . . 28 ARG CB . 26719 1 110 . 1 1 28 28 ARG N N 15 127.075 0.300 . 1 . . . . . 28 ARG N . 26719 1 111 . 1 1 29 29 PRO N N 15 136.611 0.300 . 1 . . . . . 29 PRO N . 26719 1 112 . 1 1 30 30 LYS H H 1 8.255 0.020 . 1 . . . . . 30 LYS H . 26719 1 113 . 1 1 30 30 LYS C C 13 176.362 0.300 . 1 . . . . . 30 LYS C . 26719 1 114 . 1 1 30 30 LYS CA C 13 56.342 0.300 . 1 . . . . . 30 LYS CA . 26719 1 115 . 1 1 30 30 LYS CB C 13 32.562 0.300 . 1 . . . . . 30 LYS CB . 26719 1 116 . 1 1 30 30 LYS N N 15 122.136 0.300 . 1 . . . . . 30 LYS N . 26719 1 117 . 1 1 31 31 ALA H H 1 8.162 0.020 . 1 . . . . . 31 ALA H . 26719 1 118 . 1 1 31 31 ALA C C 13 177.059 0.300 . 1 . . . . . 31 ALA C . 26719 1 119 . 1 1 31 31 ALA CA C 13 52.046 0.300 . 1 . . . . . 31 ALA CA . 26719 1 120 . 1 1 31 31 ALA CB C 13 18.984 0.300 . 1 . . . . . 31 ALA CB . 26719 1 121 . 1 1 31 31 ALA N N 15 125.320 0.300 . 1 . . . . . 31 ALA N . 26719 1 122 . 1 1 32 32 TYR H H 1 8.106 0.020 . 1 . . . . . 32 TYR H . 26719 1 123 . 1 1 32 32 TYR C C 13 175.366 0.300 . 1 . . . . . 32 TYR C . 26719 1 124 . 1 1 32 32 TYR CA C 13 57.799 0.300 . 1 . . . . . 32 TYR CA . 26719 1 125 . 1 1 32 32 TYR CB C 13 38.775 0.300 . 1 . . . . . 32 TYR CB . 26719 1 126 . 1 1 32 32 TYR N N 15 120.910 0.300 . 1 . . . . . 32 TYR N . 26719 1 127 . 1 1 33 33 THR H H 1 7.853 0.020 . 1 . . . . . 33 THR H . 26719 1 128 . 1 1 33 33 THR C C 13 175.357 0.300 . 1 . . . . . 33 THR C . 26719 1 129 . 1 1 33 33 THR CA C 13 59.027 0.300 . 1 . . . . . 33 THR CA . 26719 1 130 . 1 1 33 33 THR CB C 13 70.073 0.300 . 1 . . . . . 33 THR CB . 26719 1 131 . 1 1 33 33 THR N N 15 121.426 0.300 . 1 . . . . . 33 THR N . 26719 1 132 . 1 1 35 35 SER H H 1 8.362 0.020 . 1 . . . . . 35 SER H . 26719 1 133 . 1 1 35 35 SER C C 13 172.837 0.300 . 1 . . . . . 35 SER C . 26719 1 134 . 1 1 35 35 SER CA C 13 56.342 0.300 . 1 . . . . . 35 SER CA . 26719 1 135 . 1 1 35 35 SER CB C 13 63.399 0.300 . 1 . . . . . 35 SER CB . 26719 1 136 . 1 1 35 35 SER N N 15 118.145 0.300 . 1 . . . . . 35 SER N . 26719 1 137 . 1 1 37 37 ARG H H 1 8.141 0.020 . 1 . . . . . 37 ARG H . 26719 1 138 . 1 1 37 37 ARG C C 13 176.280 0.300 . 1 . . . . . 37 ARG C . 26719 1 139 . 1 1 37 37 ARG CA C 13 55.652 0.300 . 1 . . . . . 37 ARG CA . 26719 1 140 . 1 1 37 37 ARG CB C 13 30.567 0.300 . 1 . . . . . 37 ARG CB . 26719 1 141 . 1 1 37 37 ARG N N 15 120.465 0.300 . 1 . . . . . 37 ARG N . 26719 1 142 . 1 1 38 38 SER H H 1 8.158 0.020 . 1 . . . . . 38 SER H . 26719 1 143 . 1 1 38 38 SER C C 13 173.266 0.300 . 1 . . . . . 38 SER C . 26719 1 144 . 1 1 38 38 SER CA C 13 56.265 0.300 . 1 . . . . . 38 SER CA . 26719 1 145 . 1 1 38 38 SER CB C 13 63.092 0.300 . 1 . . . . . 38 SER CB . 26719 1 146 . 1 1 38 38 SER N N 15 118.473 0.300 . 1 . . . . . 38 SER N . 26719 1 147 . 1 1 40 40 ASN H H 1 8.164 0.020 . 1 . . . . . 40 ASN H . 26719 1 148 . 1 1 40 40 ASN C C 13 174.936 0.300 . 1 . . . . . 40 ASN C . 26719 1 149 . 1 1 40 40 ASN CA C 13 52.967 0.300 . 1 . . . . . 40 ASN CA . 26719 1 150 . 1 1 40 40 ASN CB C 13 38.238 0.300 . 1 . . . . . 40 ASN CB . 26719 1 151 . 1 1 40 40 ASN N N 15 117.137 0.300 . 1 . . . . . 40 ASN N . 26719 1 152 . 1 1 41 41 TYR H H 1 7.718 0.020 . 1 . . . . . 41 TYR H . 26719 1 153 . 1 1 41 41 TYR C C 13 175.637 0.300 . 1 . . . . . 41 TYR C . 26719 1 154 . 1 1 41 41 TYR CA C 13 58.643 0.300 . 1 . . . . . 41 TYR CA . 26719 1 155 . 1 1 41 41 TYR CB C 13 38.471 0.300 . 1 . . . . . 41 TYR CB . 26719 1 156 . 1 1 41 41 TYR N N 15 120.817 0.300 . 1 . . . . . 41 TYR N . 26719 1 157 . 1 1 42 42 HIS H H 1 7.958 0.020 . 1 . . . . . 42 HIS H . 26719 1 158 . 1 1 42 42 HIS C C 13 174.684 0.300 . 1 . . . . . 42 HIS C . 26719 1 159 . 1 1 42 42 HIS CA C 13 55.805 0.300 . 1 . . . . . 42 HIS CA . 26719 1 160 . 1 1 42 42 HIS CB C 13 29.877 0.300 . 1 . . . . . 42 HIS CB . 26719 1 161 . 1 1 42 42 HIS N N 15 121.188 0.300 . 1 . . . . . 42 HIS N . 26719 1 162 . 1 1 43 43 ARG H H 1 7.824 0.020 . 1 . . . . . 43 ARG H . 26719 1 163 . 1 1 43 43 ARG C C 13 175.934 0.300 . 1 . . . . . 43 ARG C . 26719 1 164 . 1 1 43 43 ARG CA C 13 56.235 0.300 . 1 . . . . . 43 ARG CA . 26719 1 165 . 1 1 43 43 ARG CB C 13 30.128 0.300 . 1 . . . . . 43 ARG CB . 26719 1 166 . 1 1 43 43 ARG N N 15 122.012 0.300 . 1 . . . . . 43 ARG N . 26719 1 167 . 1 1 44 44 PHE H H 1 7.982 0.020 . 1 . . . . . 44 PHE H . 26719 1 168 . 1 1 44 44 PHE C C 13 175.506 0.300 . 1 . . . . . 44 PHE C . 26719 1 169 . 1 1 44 44 PHE CA C 13 57.493 0.300 . 1 . . . . . 44 PHE CA . 26719 1 170 . 1 1 44 44 PHE CB C 13 39.159 0.300 . 1 . . . . . 44 PHE CB . 26719 1 171 . 1 1 44 44 PHE N N 15 120.629 0.300 . 1 . . . . . 44 PHE N . 26719 1 172 . 1 1 45 45 ALA H H 1 7.976 0.020 . 1 . . . . . 45 ALA H . 26719 1 173 . 1 1 45 45 ALA C C 13 177.612 0.300 . 1 . . . . . 45 ALA C . 26719 1 174 . 1 1 45 45 ALA CA C 13 52.276 0.300 . 1 . . . . . 45 ALA CA . 26719 1 175 . 1 1 45 45 ALA CB C 13 19.061 0.300 . 1 . . . . . 45 ALA CB . 26719 1 176 . 1 1 45 45 ALA N N 15 124.871 0.300 . 1 . . . . . 45 ALA N . 26719 1 177 . 1 1 46 46 LEU H H 1 7.999 0.020 . 1 . . . . . 46 LEU H . 26719 1 178 . 1 1 46 46 LEU C C 13 177.236 0.300 . 1 . . . . . 46 LEU C . 26719 1 179 . 1 1 46 46 LEU CA C 13 55.038 0.300 . 1 . . . . . 46 LEU CA . 26719 1 180 . 1 1 46 46 LEU CB C 13 41.997 0.300 . 1 . . . . . 46 LEU CB . 26719 1 181 . 1 1 46 46 LEU N N 15 120.934 0.300 . 1 . . . . . 46 LEU N . 26719 1 182 . 1 1 47 47 ASP H H 1 8.070 0.020 . 1 . . . . . 47 ASP H . 26719 1 183 . 1 1 47 47 ASP C C 13 175.930 0.300 . 1 . . . . . 47 ASP C . 26719 1 184 . 1 1 47 47 ASP CA C 13 54.117 0.300 . 1 . . . . . 47 ASP CA . 26719 1 185 . 1 1 47 47 ASP CB C 13 40.693 0.300 . 1 . . . . . 47 ASP CB . 26719 1 186 . 1 1 47 47 ASP N N 15 120.160 0.300 . 1 . . . . . 47 ASP N . 26719 1 187 . 1 1 48 48 SER H H 1 7.906 0.020 . 1 . . . . . 48 SER H . 26719 1 188 . 1 1 48 48 SER C C 13 171.855 0.300 . 1 . . . . . 48 SER C . 26719 1 189 . 1 1 48 48 SER CA C 13 56.342 0.300 . 1 . . . . . 48 SER CA . 26719 1 190 . 1 1 48 48 SER CB C 13 63.169 0.300 . 1 . . . . . 48 SER CB . 26719 1 191 . 1 1 48 48 SER N N 15 116.809 0.300 . 1 . . . . . 48 SER N . 26719 1 192 . 1 1 49 49 PRO N N 15 138.991 0.300 . 1 . . . . . 49 PRO N . 26719 1 193 . 1 1 51 51 GLN H H 1 8.370 0.020 . 1 . . . . . 51 GLN H . 26719 1 194 . 1 1 51 51 GLN C C 13 175.969 0.300 . 1 . . . . . 51 GLN C . 26719 1 195 . 1 1 51 51 GLN CA C 13 55.450 0.300 . 1 . . . . . 51 GLN CA . 26719 1 196 . 1 1 51 51 GLN CB C 13 29.274 0.300 . 1 . . . . . 51 GLN CB . 26719 1 197 . 1 1 51 51 GLN N N 15 120.465 0.300 . 1 . . . . . 51 GLN N . 26719 1 198 . 1 1 52 52 SER H H 1 8.258 0.020 . 1 . . . . . 52 SER H . 26719 1 199 . 1 1 52 52 SER C C 13 172.690 0.300 . 1 . . . . . 52 SER C . 26719 1 200 . 1 1 52 52 SER CA C 13 56.419 0.300 . 1 . . . . . 52 SER CA . 26719 1 201 . 1 1 52 52 SER CB C 13 63.092 0.300 . 1 . . . . . 52 SER CB . 26719 1 202 . 1 1 52 52 SER N N 15 118.824 0.300 . 1 . . . . . 52 SER N . 26719 1 203 . 1 1 54 54 ARG H H 1 8.263 0.020 . 1 . . . . . 54 ARG H . 26719 1 204 . 1 1 54 54 ARG C C 13 176.485 0.300 . 1 . . . . . 54 ARG C . 26719 1 205 . 1 1 54 54 ARG CA C 13 56.024 0.300 . 1 . . . . . 54 ARG CA . 26719 1 206 . 1 1 54 54 ARG CB C 13 30.497 0.300 . 1 . . . . . 54 ARG CB . 26719 1 207 . 1 1 54 54 ARG N N 15 121.670 0.300 . 1 . . . . . 54 ARG N . 26719 1 208 . 1 1 57 57 SER H H 1 8.322 0.020 . 1 . . . . . 57 SER H . 26719 1 209 . 1 1 57 57 SER C C 13 174.390 0.300 . 1 . . . . . 57 SER C . 26719 1 210 . 1 1 57 57 SER CA C 13 58.316 0.300 . 1 . . . . . 57 SER CA . 26719 1 211 . 1 1 57 57 SER CB C 13 63.623 0.300 . 1 . . . . . 57 SER CB . 26719 1 212 . 1 1 57 57 SER N N 15 117.987 0.300 . 1 . . . . . 57 SER N . 26719 1 213 . 1 1 58 58 ASN H H 1 8.322 0.020 . 1 . . . . . 58 ASN H . 26719 1 214 . 1 1 58 58 ASN C C 13 175.482 0.300 . 1 . . . . . 58 ASN C . 26719 1 215 . 1 1 58 58 ASN CA C 13 53.197 0.300 . 1 . . . . . 58 ASN CA . 26719 1 216 . 1 1 58 58 ASN CB C 13 38.545 0.300 . 1 . . . . . 58 ASN CB . 26719 1 217 . 1 1 58 58 ASN N N 15 120.777 0.300 . 1 . . . . . 58 ASN N . 26719 1 218 . 1 1 59 59 SER H H 1 8.141 0.020 . 1 . . . . . 59 SER H . 26719 1 219 . 1 1 59 59 SER C C 13 174.745 0.300 . 1 . . . . . 59 SER C . 26719 1 220 . 1 1 59 59 SER CA C 13 58.643 0.300 . 1 . . . . . 59 SER CA . 26719 1 221 . 1 1 59 59 SER CB C 13 63.553 0.300 . 1 . . . . . 59 SER CB . 26719 1 222 . 1 1 59 59 SER N N 15 116.363 0.300 . 1 . . . . . 59 SER N . 26719 1 223 . 1 1 60 60 SER H H 1 8.205 0.020 . 1 . . . . . 60 SER H . 26719 1 224 . 1 1 60 60 SER C C 13 174.598 0.300 . 1 . . . . . 60 SER C . 26719 1 225 . 1 1 60 60 SER CA C 13 58.720 0.300 . 1 . . . . . 60 SER CA . 26719 1 226 . 1 1 60 60 SER CB C 13 63.658 0.300 . 1 . . . . . 60 SER CB . 26719 1 227 . 1 1 60 60 SER N N 15 118.002 0.300 . 1 . . . . . 60 SER N . 26719 1 228 . 1 1 61 61 ILE H H 1 7.935 0.020 . 1 . . . . . 61 ILE H . 26719 1 229 . 1 1 61 61 ILE C C 13 176.642 0.300 . 1 . . . . . 61 ILE C . 26719 1 230 . 1 1 61 61 ILE CA C 13 61.251 0.300 . 1 . . . . . 61 ILE CA . 26719 1 231 . 1 1 61 61 ILE CB C 13 38.392 0.300 . 1 . . . . . 61 ILE CB . 26719 1 232 . 1 1 61 61 ILE N N 15 122.246 0.300 . 1 . . . . . 61 ILE N . 26719 1 233 . 1 1 62 62 THR H H 1 8.023 0.020 . 1 . . . . . 62 THR H . 26719 1 234 . 1 1 62 62 THR C C 13 174.519 0.300 . 1 . . . . . 62 THR C . 26719 1 235 . 1 1 62 62 THR CA C 13 61.865 0.300 . 1 . . . . . 62 THR CA . 26719 1 236 . 1 1 62 62 THR CB C 13 69.536 0.300 . 1 . . . . . 62 THR CB . 26719 1 237 . 1 1 62 62 THR N N 15 118.777 0.300 . 1 . . . . . 62 THR N . 26719 1 238 . 1 1 63 63 LYS H H 1 8.200 0.020 . 1 . . . . . 63 LYS H . 26719 1 239 . 1 1 63 63 LYS C C 13 176.652 0.300 . 1 . . . . . 63 LYS C . 26719 1 240 . 1 1 63 63 LYS CA C 13 56.265 0.300 . 1 . . . . . 63 LYS CA . 26719 1 241 . 1 1 63 63 LYS CB C 13 32.562 0.300 . 1 . . . . . 63 LYS CB . 26719 1 242 . 1 1 63 63 LYS N N 15 124.590 0.300 . 1 . . . . . 63 LYS N . 26719 1 243 . 1 1 64 64 LYS H H 1 8.268 0.020 . 1 . . . . . 64 LYS H . 26719 1 244 . 1 1 64 64 LYS C C 13 177.318 0.300 . 1 . . . . . 64 LYS C . 26719 1 245 . 1 1 64 64 LYS CA C 13 56.649 0.300 . 1 . . . . . 64 LYS CA . 26719 1 246 . 1 1 64 64 LYS CB C 13 32.583 0.300 . 1 . . . . . 64 LYS CB . 26719 1 247 . 1 1 64 64 LYS N N 15 123.448 0.300 . 1 . . . . . 64 LYS N . 26719 1 248 . 1 1 65 65 GLY H H 1 8.336 0.020 . 1 . . . . . 65 GLY H . 26719 1 249 . 1 1 65 65 GLY C C 13 174.203 0.300 . 1 . . . . . 65 GLY C . 26719 1 250 . 1 1 65 65 GLY CA C 13 45.146 0.300 . 1 . . . . . 65 GLY CA . 26719 1 251 . 1 1 65 65 GLY N N 15 110.626 0.300 . 1 . . . . . 65 GLY N . 26719 1 252 . 1 1 66 66 SER H H 1 8.038 0.020 . 1 . . . . . 66 SER H . 26719 1 253 . 1 1 66 66 SER C C 13 174.688 0.300 . 1 . . . . . 66 SER C . 26719 1 254 . 1 1 66 66 SER CA C 13 58.260 0.300 . 1 . . . . . 66 SER CA . 26719 1 255 . 1 1 66 66 SER CB C 13 63.783 0.300 . 1 . . . . . 66 SER CB . 26719 1 256 . 1 1 66 66 SER N N 15 115.637 0.300 . 1 . . . . . 66 SER N . 26719 1 257 . 1 1 67 67 ARG H H 1 8.301 0.020 . 1 . . . . . 67 ARG H . 26719 1 258 . 1 1 67 67 ARG C C 13 176.494 0.300 . 1 . . . . . 67 ARG C . 26719 1 259 . 1 1 67 67 ARG CA C 13 55.936 0.300 . 1 . . . . . 67 ARG CA . 26719 1 260 . 1 1 67 67 ARG CB C 13 30.473 0.300 . 1 . . . . . 67 ARG CB . 26719 1 261 . 1 1 67 67 ARG N N 15 123.100 0.300 . 1 . . . . . 67 ARG N . 26719 1 262 . 1 1 68 68 ARG H H 1 8.291 0.020 . 1 . . . . . 68 ARG H . 26719 1 263 . 1 1 68 68 ARG C C 13 176.511 0.300 . 1 . . . . . 68 ARG C . 26719 1 264 . 1 1 68 68 ARG CA C 13 56.164 0.300 . 1 . . . . . 68 ARG CA . 26719 1 265 . 1 1 68 68 ARG CB C 13 30.310 0.300 . 1 . . . . . 68 ARG CB . 26719 1 266 . 1 1 68 68 ARG N N 15 122.867 0.300 . 1 . . . . . 68 ARG N . 26719 1 267 . 1 1 69 69 SER H H 1 8.311 0.020 . 1 . . . . . 69 SER H . 26719 1 268 . 1 1 69 69 SER C C 13 174.790 0.300 . 1 . . . . . 69 SER C . 26719 1 269 . 1 1 69 69 SER CA C 13 58.413 0.300 . 1 . . . . . 69 SER CA . 26719 1 270 . 1 1 69 69 SER CB C 13 63.629 0.300 . 1 . . . . . 69 SER CB . 26719 1 271 . 1 1 69 69 SER N N 15 117.629 0.300 . 1 . . . . . 69 SER N . 26719 1 272 . 1 1 70 70 SER H H 1 8.324 0.020 . 1 . . . . . 70 SER H . 26719 1 273 . 1 1 70 70 SER C C 13 175.086 0.300 . 1 . . . . . 70 SER C . 26719 1 274 . 1 1 70 70 SER CA C 13 58.490 0.300 . 1 . . . . . 70 SER CA . 26719 1 275 . 1 1 70 70 SER CB C 13 63.246 0.300 . 1 . . . . . 70 SER CB . 26719 1 276 . 1 1 70 70 SER N N 15 118.058 0.300 . 1 . . . . . 70 SER N . 26719 1 277 . 1 1 71 71 GLY H H 1 8.279 0.020 . 1 . . . . . 71 GLY H . 26719 1 278 . 1 1 71 71 GLY C C 13 174.124 0.300 . 1 . . . . . 71 GLY C . 26719 1 279 . 1 1 71 71 GLY CA C 13 45.142 0.300 . 1 . . . . . 71 GLY CA . 26719 1 280 . 1 1 71 71 GLY N N 15 110.758 0.300 . 1 . . . . . 71 GLY N . 26719 1 281 . 1 1 72 72 SER H H 1 8.041 0.020 . 1 . . . . . 72 SER H . 26719 1 282 . 1 1 72 72 SER C C 13 174.327 0.300 . 1 . . . . . 72 SER C . 26719 1 283 . 1 1 72 72 SER CA C 13 58.106 0.300 . 1 . . . . . 72 SER CA . 26719 1 284 . 1 1 72 72 SER CB C 13 63.936 0.300 . 1 . . . . . 72 SER CB . 26719 1 285 . 1 1 72 72 SER N N 15 115.472 0.300 . 1 . . . . . 72 SER N . 26719 1 286 . 1 1 73 73 SER H H 1 8.242 0.020 . 1 . . . . . 73 SER H . 26719 1 287 . 1 1 73 73 SER C C 13 172.814 0.300 . 1 . . . . . 73 SER C . 26719 1 288 . 1 1 73 73 SER CA C 13 56.489 0.300 . 1 . . . . . 73 SER CA . 26719 1 289 . 1 1 73 73 SER CB C 13 63.166 0.300 . 1 . . . . . 73 SER CB . 26719 1 290 . 1 1 73 73 SER N N 15 118.909 0.300 . 1 . . . . . 73 SER N . 26719 1 291 . 1 1 75 75 THR H H 1 8.076 0.020 . 1 . . . . . 75 THR H . 26719 1 292 . 1 1 75 75 THR C C 13 174.519 0.300 . 1 . . . . . 75 THR C . 26719 1 293 . 1 1 75 75 THR CA C 13 61.942 0.300 . 1 . . . . . 75 THR CA . 26719 1 294 . 1 1 75 75 THR CB C 13 69.613 0.300 . 1 . . . . . 75 THR CB . 26719 1 295 . 1 1 75 75 THR N N 15 114.816 0.300 . 1 . . . . . 75 THR N . 26719 1 296 . 1 1 76 76 ARG H H 1 8.158 0.020 . 1 . . . . . 76 ARG H . 26719 1 297 . 1 1 76 76 ARG C C 13 175.930 0.300 . 1 . . . . . 76 ARG C . 26719 1 298 . 1 1 76 76 ARG CA C 13 55.805 0.300 . 1 . . . . . 76 ARG CA . 26719 1 299 . 1 1 76 76 ARG CB C 13 30.414 0.300 . 1 . . . . . 76 ARG CB . 26719 1 300 . 1 1 76 76 ARG N N 15 123.723 0.300 . 1 . . . . . 76 ARG N . 26719 1 301 . 1 1 77 77 HIS H H 1 8.287 0.020 . 1 . . . . . 77 HIS H . 26719 1 302 . 1 1 77 77 HIS C C 13 175.425 0.300 . 1 . . . . . 77 HIS C . 26719 1 303 . 1 1 77 77 HIS CA C 13 55.946 0.300 . 1 . . . . . 77 HIS CA . 26719 1 304 . 1 1 77 77 HIS CB C 13 30.259 0.300 . 1 . . . . . 77 HIS CB . 26719 1 305 . 1 1 77 77 HIS N N 15 121.349 0.300 . 1 . . . . . 77 HIS N . 26719 1 306 . 1 1 78 78 THR H H 1 8.023 0.020 . 1 . . . . . 78 THR H . 26719 1 307 . 1 1 78 78 THR C C 13 174.417 0.300 . 1 . . . . . 78 THR C . 26719 1 308 . 1 1 78 78 THR CA C 13 61.712 0.300 . 1 . . . . . 78 THR CA . 26719 1 309 . 1 1 78 78 THR CB C 13 69.766 0.300 . 1 . . . . . 78 THR CB . 26719 1 310 . 1 1 78 78 THR N N 15 116.199 0.300 . 1 . . . . . 78 THR N . 26719 1 311 . 1 1 79 79 THR H H 1 8.088 0.020 . 1 . . . . . 79 THR H . 26719 1 312 . 1 1 79 79 THR C C 13 174.248 0.300 . 1 . . . . . 79 THR C . 26719 1 313 . 1 1 79 79 THR CA C 13 61.869 0.300 . 1 . . . . . 79 THR CA . 26719 1 314 . 1 1 79 79 THR CB C 13 69.400 0.300 . 1 . . . . . 79 THR CB . 26719 1 315 . 1 1 79 79 THR N N 15 117.488 0.300 . 1 . . . . . 79 THR N . 26719 1 316 . 1 1 80 80 ARG H H 1 8.241 0.020 . 1 . . . . . 80 ARG H . 26719 1 317 . 1 1 80 80 ARG C C 13 176.054 0.300 . 1 . . . . . 80 ARG C . 26719 1 318 . 1 1 80 80 ARG CA C 13 55.921 0.300 . 1 . . . . . 80 ARG CA . 26719 1 319 . 1 1 80 80 ARG CB C 13 30.529 0.300 . 1 . . . . . 80 ARG CB . 26719 1 320 . 1 1 80 80 ARG N N 15 124.661 0.300 . 1 . . . . . 80 ARG N . 26719 1 321 . 1 1 81 81 VAL H H 1 8.176 0.020 . 1 . . . . . 81 VAL H . 26719 1 322 . 1 1 81 81 VAL C C 13 176.100 0.300 . 1 . . . . . 81 VAL C . 26719 1 323 . 1 1 81 81 VAL CA C 13 62.344 0.300 . 1 . . . . . 81 VAL CA . 26719 1 324 . 1 1 81 81 VAL CB C 13 32.413 0.300 . 1 . . . . . 81 VAL CB . 26719 1 325 . 1 1 81 81 VAL N N 15 122.949 0.300 . 1 . . . . . 81 VAL N . 26719 1 326 . 1 1 82 82 CYS H H 1 8.358 0.020 . 1 . . . . . 82 CYS H . 26719 1 327 . 1 1 82 82 CYS C C 13 173.684 0.300 . 1 . . . . . 82 CYS C . 26719 1 328 . 1 1 82 82 CYS CA C 13 58.335 0.300 . 1 . . . . . 82 CYS CA . 26719 1 329 . 1 1 82 82 CYS CB C 13 27.957 0.300 . 1 . . . . . 82 CYS CB . 26719 1 330 . 1 1 82 82 CYS N N 15 124.614 0.300 . 1 . . . . . 82 CYS N . 26719 1 331 . 1 1 83 83 VAL H H 1 7.683 0.020 . 1 . . . . . 83 VAL H . 26719 1 332 . 1 1 83 83 VAL C C 13 181.055 0.300 . 1 . . . . . 83 VAL C . 26719 1 333 . 1 1 83 83 VAL CA C 13 63.659 0.300 . 1 . . . . . 83 VAL CA . 26719 1 334 . 1 1 83 83 VAL CB C 13 32.780 0.300 . 1 . . . . . 83 VAL CB . 26719 1 335 . 1 1 83 83 VAL N N 15 126.512 0.300 . 1 . . . . . 83 VAL N . 26719 1 stop_ save_