data_51384 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51384 _Entry.Title ; SH3-DNAse1L3-CTD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-04-02 _Entry.Accession_date 2022-04-02 _Entry.Last_release_date 2022-04-04 _Entry.Original_release_date 2022-04-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'DNAse1L3 C-terminal domain with SH3 tag' _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 Jon Mccord . . . . 51384 2 Elahe Masoumzadeh . . . 0000-0003-3421-1722 51384 3 Michael Latham . P. . 0000-0002-2209-5798 51384 4 Roger Sutton . B. . . 51384 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51384 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 272 51384 '15N chemical shifts' 93 51384 '1H chemical shifts' 93 51384 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-09-09 2022-04-02 update BMRB 'update entry citation' 51384 1 . . 2022-04-13 2022-04-02 original author 'original release' 51384 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51384 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35974043 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural features of Dnase1L3 responsible for serum antigen clearance ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 5 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 825 _Citation.Page_last 825 _Citation.Year 2022 _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 Jon McCord J. J. . . 51384 1 2 Minal Engavale M. . . . 51384 1 3 Elahe Masoumzadeh E. . . . 51384 1 4 Johanna Villarreal J. . . . 51384 1 5 Britney Mapp B. . . . 51384 1 6 Michael Latham M. P. . . 51384 1 7 Peter Keyel P. A. . . 51384 1 8 'R Bryan' Sutton R. B. . . 51384 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51384 _Assembly.ID 1 _Assembly.Name SH3-DNase1L3-CTD _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SH3-DNase1L3-CTD 1 $entity_1 . . yes native no no . . . 51384 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51384 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSHHHHHHTSNPWATAEYDY DAAEDNELTFVENDKIINIE FVDDDWWLGELEKDGSKGLF PSNYVSLGNGSGSENLYFQG GSYAMGSSRAFTNSKKSVTL RKKTKSKRS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 109 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51384 1 2 . SER . 51384 1 3 . HIS . 51384 1 4 . HIS . 51384 1 5 . HIS . 51384 1 6 . HIS . 51384 1 7 . HIS . 51384 1 8 . HIS . 51384 1 9 . THR . 51384 1 10 . SER . 51384 1 11 . ASN . 51384 1 12 . PRO . 51384 1 13 . TRP . 51384 1 14 . ALA . 51384 1 15 . THR . 51384 1 16 . ALA . 51384 1 17 . GLU . 51384 1 18 . TYR . 51384 1 19 . ASP . 51384 1 20 . TYR . 51384 1 21 . ASP . 51384 1 22 . ALA . 51384 1 23 . ALA . 51384 1 24 . GLU . 51384 1 25 . ASP . 51384 1 26 . ASN . 51384 1 27 . GLU . 51384 1 28 . LEU . 51384 1 29 . THR . 51384 1 30 . PHE . 51384 1 31 . VAL . 51384 1 32 . GLU . 51384 1 33 . ASN . 51384 1 34 . ASP . 51384 1 35 . LYS . 51384 1 36 . ILE . 51384 1 37 . ILE . 51384 1 38 . ASN . 51384 1 39 . ILE . 51384 1 40 . GLU . 51384 1 41 . PHE . 51384 1 42 . VAL . 51384 1 43 . ASP . 51384 1 44 . ASP . 51384 1 45 . ASP . 51384 1 46 . TRP . 51384 1 47 . TRP . 51384 1 48 . LEU . 51384 1 49 . GLY . 51384 1 50 . GLU . 51384 1 51 . LEU . 51384 1 52 . GLU . 51384 1 53 . LYS . 51384 1 54 . ASP . 51384 1 55 . GLY . 51384 1 56 . SER . 51384 1 57 . LYS . 51384 1 58 . GLY . 51384 1 59 . LEU . 51384 1 60 . PHE . 51384 1 61 . PRO . 51384 1 62 . SER . 51384 1 63 . ASN . 51384 1 64 . TYR . 51384 1 65 . VAL . 51384 1 66 . SER . 51384 1 67 . LEU . 51384 1 68 . GLY . 51384 1 69 . ASN . 51384 1 70 . GLY . 51384 1 71 . SER . 51384 1 72 . GLY . 51384 1 73 . SER . 51384 1 74 . GLU . 51384 1 75 . ASN . 51384 1 76 . LEU . 51384 1 77 . TYR . 51384 1 78 . PHE . 51384 1 79 . GLN . 51384 1 80 . GLY . 51384 1 81 . GLY . 51384 1 82 . SER . 51384 1 83 . TYR . 51384 1 84 . ALA . 51384 1 85 . MET . 51384 1 86 . GLY . 51384 1 87 . SER . 51384 1 88 . SER . 51384 1 89 . ARG . 51384 1 90 . ALA . 51384 1 91 . PHE . 51384 1 92 . THR . 51384 1 93 . ASN . 51384 1 94 . SER . 51384 1 95 . LYS . 51384 1 96 . LYS . 51384 1 97 . SER . 51384 1 98 . VAL . 51384 1 99 . THR . 51384 1 100 . LEU . 51384 1 101 . ARG . 51384 1 102 . LYS . 51384 1 103 . LYS . 51384 1 104 . THR . 51384 1 105 . LYS . 51384 1 106 . SER . 51384 1 107 . LYS . 51384 1 108 . ARG . 51384 1 109 . SER . 51384 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51384 1 . SER 2 2 51384 1 . HIS 3 3 51384 1 . HIS 4 4 51384 1 . HIS 5 5 51384 1 . HIS 6 6 51384 1 . HIS 7 7 51384 1 . HIS 8 8 51384 1 . THR 9 9 51384 1 . SER 10 10 51384 1 . ASN 11 11 51384 1 . PRO 12 12 51384 1 . TRP 13 13 51384 1 . ALA 14 14 51384 1 . THR 15 15 51384 1 . ALA 16 16 51384 1 . GLU 17 17 51384 1 . TYR 18 18 51384 1 . ASP 19 19 51384 1 . TYR 20 20 51384 1 . ASP 21 21 51384 1 . ALA 22 22 51384 1 . ALA 23 23 51384 1 . GLU 24 24 51384 1 . ASP 25 25 51384 1 . ASN 26 26 51384 1 . GLU 27 27 51384 1 . LEU 28 28 51384 1 . THR 29 29 51384 1 . PHE 30 30 51384 1 . VAL 31 31 51384 1 . GLU 32 32 51384 1 . ASN 33 33 51384 1 . ASP 34 34 51384 1 . LYS 35 35 51384 1 . ILE 36 36 51384 1 . ILE 37 37 51384 1 . ASN 38 38 51384 1 . ILE 39 39 51384 1 . GLU 40 40 51384 1 . PHE 41 41 51384 1 . VAL 42 42 51384 1 . ASP 43 43 51384 1 . ASP 44 44 51384 1 . ASP 45 45 51384 1 . TRP 46 46 51384 1 . TRP 47 47 51384 1 . LEU 48 48 51384 1 . GLY 49 49 51384 1 . GLU 50 50 51384 1 . LEU 51 51 51384 1 . GLU 52 52 51384 1 . LYS 53 53 51384 1 . ASP 54 54 51384 1 . GLY 55 55 51384 1 . SER 56 56 51384 1 . LYS 57 57 51384 1 . GLY 58 58 51384 1 . LEU 59 59 51384 1 . PHE 60 60 51384 1 . PRO 61 61 51384 1 . SER 62 62 51384 1 . ASN 63 63 51384 1 . TYR 64 64 51384 1 . VAL 65 65 51384 1 . SER 66 66 51384 1 . LEU 67 67 51384 1 . GLY 68 68 51384 1 . ASN 69 69 51384 1 . GLY 70 70 51384 1 . SER 71 71 51384 1 . GLY 72 72 51384 1 . SER 73 73 51384 1 . GLU 74 74 51384 1 . ASN 75 75 51384 1 . LEU 76 76 51384 1 . TYR 77 77 51384 1 . PHE 78 78 51384 1 . GLN 79 79 51384 1 . GLY 80 80 51384 1 . GLY 81 81 51384 1 . SER 82 82 51384 1 . TYR 83 83 51384 1 . ALA 84 84 51384 1 . MET 85 85 51384 1 . GLY 86 86 51384 1 . SER 87 87 51384 1 . SER 88 88 51384 1 . ARG 89 89 51384 1 . ALA 90 90 51384 1 . PHE 91 91 51384 1 . THR 92 92 51384 1 . ASN 93 93 51384 1 . SER 94 94 51384 1 . LYS 95 95 51384 1 . LYS 96 96 51384 1 . SER 97 97 51384 1 . VAL 98 98 51384 1 . THR 99 99 51384 1 . LEU 100 100 51384 1 . ARG 101 101 51384 1 . LYS 102 102 51384 1 . LYS 103 103 51384 1 . THR 104 104 51384 1 . LYS 105 105 51384 1 . SER 106 106 51384 1 . LYS 107 107 51384 1 . ARG 108 108 51384 1 . SER 109 109 51384 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51384 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51384 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51384 _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 . 'purified from the natural source' . . . . . . . . . . . . . . . . 51384 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51384 _Sample.ID 1 _Sample.Name 'SH3 DNase1L3_CTD in buffer' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51384 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 51384 1 3 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 51384 1 4 'SH3 DNase1L3_CTD' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 700 . . uM . . . . 51384 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 51384 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Hepes buffer' _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' 0.3 . M 51384 1 pH 7.4 . pH 51384 1 pressure 1 . atm 51384 1 temperature 295 . K 51384 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51384 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51384 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51384 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 'CcpNmr Analysis Version 2.5' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51384 2 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 51384 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'agilent 600MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51384 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51384 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51384 1 3 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51384 1 4 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51384 1 5 '3D HCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51384 1 6 '3D HCCH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51384 1 7 '3D 1H-15N NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51384 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 51384 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name water _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 water protons . . . . ppm 4.7 internal indirect . . . . . . 51384 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 51384 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 51384 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 51384 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name SH3-DNAse1L3-CTD _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' . . . 51384 1 2 '3D HNCACB' . . . 51384 1 3 '3D HN(CO)CACB' . . . 51384 1 4 '3D HN(CA)CO' . . . 51384 1 5 '3D HCACO' . . . 51384 1 6 '3D HCCH-TOCSY' . . . 51384 1 7 '3D 1H-15N NOESY' . . . 51384 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 2 $software_2 . . 51384 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 6 6 HIS C C 13 175.665 0.03 . 1 . . . . . 6 H C . 51384 1 2 . 1 . 1 6 6 HIS CA C 13 55.108 0.03 . 1 . . . . . 6 H CA . 51384 1 3 . 1 . 1 7 7 HIS H H 1 8.030 0.005 . 1 . . . . . 7 H HN . 51384 1 4 . 1 . 1 7 7 HIS C C 13 172.899 0.03 . 1 . . . . . 7 H C . 51384 1 5 . 1 . 1 7 7 HIS CA C 13 56.397 0.03 . 1 . . . . . 7 H CA . 51384 1 6 . 1 . 1 7 7 HIS CB C 13 31.846 0.04 . 1 . . . . . 7 H CB . 51384 1 7 . 1 . 1 7 7 HIS N N 15 122.912 0.01 . 1 . . . . . 7 H N . 51384 1 8 . 1 . 1 8 8 HIS H H 1 8.240 0.005 . 1 . . . . . 8 H HN . 51384 1 9 . 1 . 1 8 8 HIS C C 13 172.219 0.03 . 1 . . . . . 8 H C . 51384 1 10 . 1 . 1 8 8 HIS CA C 13 51.872 0.03 . 1 . . . . . 8 H CA . 51384 1 11 . 1 . 1 8 8 HIS CB C 13 33.929 0.04 . 1 . . . . . 8 H CB . 51384 1 12 . 1 . 1 8 8 HIS N N 15 121.315 0.01 . 1 . . . . . 8 H N . 51384 1 13 . 1 . 1 9 9 THR C C 13 172.465 0.03 . 1 . . . . . 9 T C . 51384 1 14 . 1 . 1 10 10 SER H H 1 7.498 0.005 . 1 . . . . . 10 S HN . 51384 1 15 . 1 . 1 10 10 SER C C 13 179.219 0.03 . 1 . . . . . 10 S C . 51384 1 16 . 1 . 1 10 10 SER CA C 13 54.920 0.03 . 1 . . . . . 10 S CA . 51384 1 17 . 1 . 1 10 10 SER N N 15 122.445 0.01 . 1 . . . . . 10 S N . 51384 1 18 . 1 . 1 11 11 ASN H H 1 8.779 0.005 . 1 . . . . . 11 N HN . 51384 1 19 . 1 . 1 11 11 ASN C C 13 174.255 0.03 . 1 . . . . . 11 N C . 51384 1 20 . 1 . 1 11 11 ASN CA C 13 54.090 0.03 . 1 . . . . . 11 N CA . 51384 1 21 . 1 . 1 11 11 ASN CB C 13 46.589 0.04 . 1 . . . . . 11 N CB . 51384 1 22 . 1 . 1 11 11 ASN N N 15 122.651 0.01 . 1 . . . . . 11 N N . 51384 1 23 . 1 . 1 13 13 TRP C C 13 174.132 0.03 . 1 . . . . . 13 W C . 51384 1 24 . 1 . 1 14 14 ALA H H 1 10.096 0.005 . 1 . . . . . 14 A HN . 51384 1 25 . 1 . 1 14 14 ALA C C 13 175.039 0.03 . 1 . . . . . 14 A C . 51384 1 26 . 1 . 1 14 14 ALA CA C 13 50.819 0.03 . 1 . . . . . 14 A CA . 51384 1 27 . 1 . 1 14 14 ALA CB C 13 25.957 0.04 . 1 . . . . . 14 A CB . 51384 1 28 . 1 . 1 14 14 ALA N N 15 121.155 0.01 . 1 . . . . . 14 A N . 51384 1 29 . 1 . 1 15 15 THR H H 1 8.251 0.005 . 1 . . . . . 15 T HN . 51384 1 30 . 1 . 1 15 15 THR C C 13 174.763 0.03 . 1 . . . . . 15 T C . 51384 1 31 . 1 . 1 15 15 THR CA C 13 60.499 0.03 . 1 . . . . . 15 T CA . 51384 1 32 . 1 . 1 15 15 THR CB C 13 70.065 0.04 . 1 . . . . . 15 T CB . 51384 1 33 . 1 . 1 15 15 THR N N 15 113.186 0.01 . 1 . . . . . 15 T N . 51384 1 34 . 1 . 1 16 16 ALA H H 1 8.945 0.005 . 1 . . . . . 16 A HN . 51384 1 35 . 1 . 1 16 16 ALA C C 13 178.486 0.03 . 1 . . . . . 16 A C . 51384 1 36 . 1 . 1 16 16 ALA CA C 13 53.115 0.03 . 1 . . . . . 16 A CA . 51384 1 37 . 1 . 1 16 16 ALA CB C 13 20.800 0.04 . 1 . . . . . 16 A CB . 51384 1 38 . 1 . 1 16 16 ALA N N 15 127.683 0.01 . 1 . . . . . 16 A N . 51384 1 39 . 1 . 1 17 17 GLU H H 1 9.420 0.005 . 1 . . . . . 17 E HN . 51384 1 40 . 1 . 1 17 17 GLU C C 13 174.158 0.03 . 1 . . . . . 17 E C . 51384 1 41 . 1 . 1 17 17 GLU CA C 13 56.353 0.03 . 1 . . . . . 17 E CA . 51384 1 42 . 1 . 1 17 17 GLU CB C 13 31.426 0.04 . 1 . . . . . 17 E CB . 51384 1 43 . 1 . 1 17 17 GLU N N 15 125.468 0.01 . 1 . . . . . 17 E N . 51384 1 44 . 1 . 1 18 18 TYR H H 1 7.429 0.005 . 1 . . . . . 18 Y HN . 51384 1 45 . 1 . 1 18 18 TYR C C 13 173.345 0.03 . 1 . . . . . 18 Y C . 51384 1 46 . 1 . 1 18 18 TYR CA C 13 54.639 0.03 . 1 . . . . . 18 Y CA . 51384 1 47 . 1 . 1 18 18 TYR CB C 13 43.255 0.04 . 1 . . . . . 18 Y CB . 51384 1 48 . 1 . 1 18 18 TYR N N 15 114.192 0.01 . 1 . . . . . 18 Y N . 51384 1 49 . 1 . 1 19 19 ASP H H 1 8.472 0.005 . 1 . . . . . 19 D HN . 51384 1 50 . 1 . 1 19 19 ASP C C 13 175.745 0.03 . 1 . . . . . 19 D C . 51384 1 51 . 1 . 1 19 19 ASP CA C 13 53.233 0.03 . 1 . . . . . 19 D CA . 51384 1 52 . 1 . 1 19 19 ASP CB C 13 41.114 0.04 . 1 . . . . . 19 D CB . 51384 1 53 . 1 . 1 19 19 ASP N N 15 118.667 0.01 . 1 . . . . . 19 D N . 51384 1 54 . 1 . 1 20 20 TYR H H 1 8.271 0.005 . 1 . . . . . 20 Y HN . 51384 1 55 . 1 . 1 20 20 TYR C C 13 172.684 0.03 . 1 . . . . . 20 Y C . 51384 1 56 . 1 . 1 20 20 TYR CA C 13 58.844 0.03 . 1 . . . . . 20 Y CA . 51384 1 57 . 1 . 1 20 20 TYR CB C 13 42.405 0.04 . 1 . . . . . 20 Y CB . 51384 1 58 . 1 . 1 20 20 TYR N N 15 121.129 0.01 . 1 . . . . . 20 Y N . 51384 1 59 . 1 . 1 21 21 ASP H H 1 7.202 0.005 . 1 . . . . . 21 D HN . 51384 1 60 . 1 . 1 21 21 ASP C C 13 173.146 0.03 . 1 . . . . . 21 D C . 51384 1 61 . 1 . 1 21 21 ASP CA C 13 52.204 0.03 . 1 . . . . . 21 D CA . 51384 1 62 . 1 . 1 21 21 ASP CB C 13 42.256 0.04 . 1 . . . . . 21 D CB . 51384 1 63 . 1 . 1 21 21 ASP N N 15 126.343 0.01 . 1 . . . . . 21 D N . 51384 1 64 . 1 . 1 22 22 ALA H H 1 7.654 0.005 . 1 . . . . . 22 A HN . 51384 1 65 . 1 . 1 22 22 ALA C C 13 178.369 0.03 . 1 . . . . . 22 A C . 51384 1 66 . 1 . 1 22 22 ALA CA C 13 53.301 0.03 . 1 . . . . . 22 A CA . 51384 1 67 . 1 . 1 22 22 ALA CB C 13 20.906 0.04 . 1 . . . . . 22 A CB . 51384 1 68 . 1 . 1 22 22 ALA N N 15 124.182 0.01 . 1 . . . . . 22 A N . 51384 1 69 . 1 . 1 23 23 ALA H H 1 9.105 0.005 . 1 . . . . . 23 A HN . 51384 1 70 . 1 . 1 23 23 ALA C C 13 177.059 0.03 . 1 . . . . . 23 A C . 51384 1 71 . 1 . 1 23 23 ALA CA C 13 51.943 0.03 . 1 . . . . . 23 A CA . 51384 1 72 . 1 . 1 23 23 ALA CB C 13 25.288 0.04 . 1 . . . . . 23 A CB . 51384 1 73 . 1 . 1 23 23 ALA N N 15 126.226 0.01 . 1 . . . . . 23 A N . 51384 1 74 . 1 . 1 24 24 GLU H H 1 7.071 0.005 . 1 . . . . . 24 E HN . 51384 1 75 . 1 . 1 24 24 GLU C C 13 177.187 0.03 . 1 . . . . . 24 E C . 51384 1 76 . 1 . 1 24 24 GLU CA C 13 53.619 0.03 . 1 . . . . . 24 E CA . 51384 1 77 . 1 . 1 24 24 GLU CB C 13 34.031 0.04 . 1 . . . . . 24 E CB . 51384 1 78 . 1 . 1 24 24 GLU N N 15 114.152 0.01 . 1 . . . . . 24 E N . 51384 1 79 . 1 . 1 25 25 ASP H H 1 9.028 0.005 . 1 . . . . . 25 D HN . 51384 1 80 . 1 . 1 25 25 ASP C C 13 176.044 0.03 . 1 . . . . . 25 D C . 51384 1 81 . 1 . 1 25 25 ASP CA C 13 56.407 0.03 . 1 . . . . . 25 D CA . 51384 1 82 . 1 . 1 25 25 ASP CB C 13 40.717 0.04 . 1 . . . . . 25 D CB . 51384 1 83 . 1 . 1 25 25 ASP N N 15 120.061 0.01 . 1 . . . . . 25 D N . 51384 1 84 . 1 . 1 26 26 ASN H H 1 7.920 0.005 . 1 . . . . . 26 N HN . 51384 1 85 . 1 . 1 26 26 ASN C C 13 175.450 0.03 . 1 . . . . . 26 N C . 51384 1 86 . 1 . 1 26 26 ASN CA C 13 52.130 0.03 . 1 . . . . . 26 N CA . 51384 1 87 . 1 . 1 26 26 ASN CB C 13 37.549 0.04 . 1 . . . . . 26 N CB . 51384 1 88 . 1 . 1 26 26 ASN N N 15 114.394 0.01 . 1 . . . . . 26 N N . 51384 1 89 . 1 . 1 27 27 GLU H H 1 7.564 0.005 . 1 . . . . . 27 E HN . 51384 1 90 . 1 . 1 27 27 GLU C C 13 176.571 0.03 . 1 . . . . . 27 E C . 51384 1 91 . 1 . 1 27 27 GLU CA C 13 55.016 0.03 . 1 . . . . . 27 E CA . 51384 1 92 . 1 . 1 27 27 GLU CB C 13 33.878 0.04 . 1 . . . . . 27 E CB . 51384 1 93 . 1 . 1 27 27 GLU N N 15 118.659 0.01 . 1 . . . . . 27 E N . 51384 1 94 . 1 . 1 28 28 LEU H H 1 8.847 0.005 . 1 . . . . . 28 L HN . 51384 1 95 . 1 . 1 28 28 LEU C C 13 174.220 0.03 . 1 . . . . . 28 L C . 51384 1 96 . 1 . 1 28 28 LEU CA C 13 54.043 0.03 . 1 . . . . . 28 L CA . 51384 1 97 . 1 . 1 28 28 LEU CB C 13 46.587 0.04 . 1 . . . . . 28 L CB . 51384 1 98 . 1 . 1 28 28 LEU N N 15 122.909 0.01 . 1 . . . . . 28 L N . 51384 1 99 . 1 . 1 29 29 THR H H 1 7.377 0.005 . 1 . . . . . 29 T HN . 51384 1 100 . 1 . 1 29 29 THR C C 13 174.395 0.03 . 1 . . . . . 29 T C . 51384 1 101 . 1 . 1 29 29 THR CA C 13 61.491 0.03 . 1 . . . . . 29 T CA . 51384 1 102 . 1 . 1 29 29 THR CB C 13 71.355 0.04 . 1 . . . . . 29 T CB . 51384 1 103 . 1 . 1 29 29 THR N N 15 114.753 0.01 . 1 . . . . . 29 T N . 51384 1 104 . 1 . 1 30 30 PHE H H 1 9.047 0.005 . 1 . . . . . 30 F HN . 51384 1 105 . 1 . 1 30 30 PHE C C 13 174.892 0.03 . 1 . . . . . 30 F C . 51384 1 106 . 1 . 1 30 30 PHE CA C 13 55.512 0.03 . 1 . . . . . 30 F CA . 51384 1 107 . 1 . 1 30 30 PHE CB C 13 41.492 0.04 . 1 . . . . . 30 F CB . 51384 1 108 . 1 . 1 30 30 PHE N N 15 120.716 0.01 . 1 . . . . . 30 F N . 51384 1 109 . 1 . 1 31 31 VAL H H 1 9.271 0.005 . 1 . . . . . 31 V HN . 51384 1 110 . 1 . 1 31 31 VAL C C 13 174.936 0.03 . 1 . . . . . 31 V C . 51384 1 111 . 1 . 1 31 31 VAL CA C 13 58.985 0.03 . 1 . . . . . 31 V CA . 51384 1 112 . 1 . 1 31 31 VAL CB C 13 35.929 0.04 . 1 . . . . . 31 V CB . 51384 1 113 . 1 . 1 31 31 VAL N N 15 116.954 0.01 . 1 . . . . . 31 V N . 51384 1 114 . 1 . 1 32 32 GLU H H 1 8.802 0.005 . 1 . . . . . 32 E HN . 51384 1 115 . 1 . 1 32 32 GLU C C 13 176.586 0.03 . 1 . . . . . 32 E C . 51384 1 116 . 1 . 1 32 32 GLU CA C 13 58.340 0.03 . 1 . . . . . 32 E CA . 51384 1 117 . 1 . 1 32 32 GLU CB C 13 30.489 0.04 . 1 . . . . . 32 E CB . 51384 1 118 . 1 . 1 32 32 GLU N N 15 120.864 0.01 . 1 . . . . . 32 E N . 51384 1 119 . 1 . 1 33 33 ASN H H 1 8.913 0.005 . 1 . . . . . 33 N HN . 51384 1 120 . 1 . 1 33 33 ASN C C 13 175.132 0.03 . 1 . . . . . 33 N C . 51384 1 121 . 1 . 1 33 33 ASN CA C 13 56.085 0.03 . 1 . . . . . 33 N CA . 51384 1 122 . 1 . 1 33 33 ASN CB C 13 38.013 0.04 . 1 . . . . . 33 N CB . 51384 1 123 . 1 . 1 33 33 ASN N N 15 117.458 0.01 . 1 . . . . . 33 N N . 51384 1 124 . 1 . 1 34 34 ASP H H 1 8.652 0.005 . 1 . . . . . 34 D HN . 51384 1 125 . 1 . 1 34 34 ASP C C 13 175.537 0.03 . 1 . . . . . 34 D C . 51384 1 126 . 1 . 1 34 34 ASP CA C 13 55.903 0.03 . 1 . . . . . 34 D CA . 51384 1 127 . 1 . 1 34 34 ASP CB C 13 41.468 0.04 . 1 . . . . . 34 D CB . 51384 1 128 . 1 . 1 34 34 ASP N N 15 122.772 0.01 . 1 . . . . . 34 D N . 51384 1 129 . 1 . 1 35 35 LYS H H 1 8.186 0.005 . 1 . . . . . 35 K HN . 51384 1 130 . 1 . 1 35 35 LYS C C 13 175.867 0.03 . 1 . . . . . 35 K C . 51384 1 131 . 1 . 1 35 35 LYS CB C 13 34.076 0.04 . 1 . . . . . 35 K CB . 51384 1 132 . 1 . 1 35 35 LYS N N 15 120.239 0.01 . 1 . . . . . 35 K N . 51384 1 133 . 1 . 1 36 36 ILE H H 1 9.332 0.005 . 1 . . . . . 36 I HN . 51384 1 134 . 1 . 1 36 36 ILE C C 13 174.884 0.03 . 1 . . . . . 36 I C . 51384 1 135 . 1 . 1 36 36 ILE CA C 13 60.387 0.03 . 1 . . . . . 36 I CA . 51384 1 136 . 1 . 1 36 36 ILE CB C 13 40.704 0.04 . 1 . . . . . 36 I CB . 51384 1 137 . 1 . 1 36 36 ILE N N 15 130.698 0.01 . 1 . . . . . 36 I N . 51384 1 138 . 1 . 1 37 37 ILE H H 1 9.830 0.005 . 1 . . . . . 37 I HN . 51384 1 139 . 1 . 1 37 37 ILE C C 13 174.773 0.03 . 1 . . . . . 37 I C . 51384 1 140 . 1 . 1 37 37 ILE CA C 13 59.103 0.03 . 1 . . . . . 37 I CA . 51384 1 141 . 1 . 1 37 37 ILE CB C 13 42.609 0.04 . 1 . . . . . 37 I CB . 51384 1 142 . 1 . 1 37 37 ILE N N 15 119.146 0.01 . 1 . . . . . 37 I N . 51384 1 143 . 1 . 1 38 38 ASN H H 1 9.295 0.005 . 1 . . . . . 38 N HN . 51384 1 144 . 1 . 1 38 38 ASN C C 13 170.347 0.03 . 1 . . . . . 38 N C . 51384 1 145 . 1 . 1 38 38 ASN CA C 13 53.812 0.03 . 1 . . . . . 38 N CA . 51384 1 146 . 1 . 1 38 38 ASN CB C 13 37.271 0.04 . 1 . . . . . 38 N CB . 51384 1 147 . 1 . 1 38 38 ASN N N 15 116.014 0.01 . 1 . . . . . 38 N N . 51384 1 148 . 1 . 1 39 39 ILE H H 1 7.740 0.005 . 1 . . . . . 39 I HN . 51384 1 149 . 1 . 1 39 39 ILE C C 13 176.368 0.03 . 1 . . . . . 39 I C . 51384 1 150 . 1 . 1 39 39 ILE CA C 13 62.010 0.03 . 1 . . . . . 39 I CA . 51384 1 151 . 1 . 1 39 39 ILE CB C 13 39.029 0.04 . 1 . . . . . 39 I CB . 51384 1 152 . 1 . 1 39 39 ILE N N 15 116.523 0.01 . 1 . . . . . 39 I N . 51384 1 153 . 1 . 1 40 40 GLU H H 1 7.768 0.005 . 1 . . . . . 40 E HN . 51384 1 154 . 1 . 1 40 40 GLU C C 13 175.588 0.03 . 1 . . . . . 40 E C . 51384 1 155 . 1 . 1 40 40 GLU CA C 13 54.217 0.03 . 1 . . . . . 40 E CA . 51384 1 156 . 1 . 1 40 40 GLU CB C 13 33.065 0.04 . 1 . . . . . 40 E CB . 51384 1 157 . 1 . 1 40 40 GLU N N 15 116.646 0.01 . 1 . . . . . 40 E N . 51384 1 158 . 1 . 1 41 41 PHE H H 1 8.556 0.005 . 1 . . . . . 41 F HN . 51384 1 159 . 1 . 1 41 41 PHE C C 13 175.945 0.03 . 1 . . . . . 41 F C . 51384 1 160 . 1 . 1 41 41 PHE CA C 13 54.780 0.03 . 1 . . . . . 41 F CA . 51384 1 161 . 1 . 1 41 41 PHE CB C 13 54.268 0.04 . 1 . . . . . 41 F CB . 51384 1 162 . 1 . 1 41 41 PHE N N 15 126.656 0.01 . 1 . . . . . 41 F N . 51384 1 163 . 1 . 1 42 42 VAL H H 1 7.625 0.005 . 1 . . . . . 42 V HN . 51384 1 164 . 1 . 1 42 42 VAL C C 13 175.905 0.03 . 1 . . . . . 42 V C . 51384 1 165 . 1 . 1 42 42 VAL CA C 13 65.630 0.03 . 1 . . . . . 42 V CA . 51384 1 166 . 1 . 1 42 42 VAL CB C 13 31.806 0.04 . 1 . . . . . 42 V CB . 51384 1 167 . 1 . 1 42 42 VAL N N 15 123.903 0.01 . 1 . . . . . 42 V N . 51384 1 168 . 1 . 1 43 43 ASP H H 1 8.565 0.005 . 1 . . . . . 43 D HN . 51384 1 169 . 1 . 1 43 43 ASP C C 13 174.400 0.03 . 1 . . . . . 43 D C . 51384 1 170 . 1 . 1 43 43 ASP CA C 13 53.317 0.03 . 1 . . . . . 43 D CA . 51384 1 171 . 1 . 1 43 43 ASP CB C 13 43.429 0.04 . 1 . . . . . 43 D CB . 51384 1 172 . 1 . 1 43 43 ASP N N 15 118.830 0.01 . 1 . . . . . 43 D N . 51384 1 173 . 1 . 1 44 44 ASP H H 1 8.315 0.005 . 1 . . . . . 44 D HN . 51384 1 174 . 1 . 1 44 44 ASP C C 13 177.701 0.03 . 1 . . . . . 44 D C . 51384 1 175 . 1 . 1 44 44 ASP CA C 13 57.158 0.03 . 1 . . . . . 44 D CA . 51384 1 176 . 1 . 1 44 44 ASP CB C 13 41.146 0.04 . 1 . . . . . 44 D CB . 51384 1 177 . 1 . 1 44 44 ASP N N 15 115.664 0.01 . 1 . . . . . 44 D N . 51384 1 178 . 1 . 1 45 45 ASP H H 1 8.760 0.005 . 1 . . . . . 45 D HN . 51384 1 179 . 1 . 1 45 45 ASP C C 13 175.673 0.03 . 1 . . . . . 45 D C . 51384 1 180 . 1 . 1 45 45 ASP CA C 13 55.093 0.03 . 1 . . . . . 45 D CA . 51384 1 181 . 1 . 1 45 45 ASP CB C 13 43.090 0.04 . 1 . . . . . 45 D CB . 51384 1 182 . 1 . 1 45 45 ASP N N 15 117.352 0.01 . 1 . . . . . 45 D N . 51384 1 183 . 1 . 1 46 46 TRP H H 1 8.125 0.005 . 1 . . . . . 46 W HN . 51384 1 184 . 1 . 1 46 46 TRP C C 13 172.962 0.03 . 1 . . . . . 46 W C . 51384 1 185 . 1 . 1 46 46 TRP CA C 13 56.421 0.03 . 1 . . . . . 46 W CA . 51384 1 186 . 1 . 1 46 46 TRP CB C 13 31.975 0.04 . 1 . . . . . 46 W CB . 51384 1 187 . 1 . 1 46 46 TRP N N 15 123.098 0.01 . 1 . . . . . 46 W N . 51384 1 188 . 1 . 1 47 47 TRP H H 1 8.297 0.005 . 1 . . . . . 47 W HN . 51384 1 189 . 1 . 1 47 47 TRP C C 13 172.158 0.03 . 1 . . . . . 47 W C . 51384 1 190 . 1 . 1 47 47 TRP CA C 13 51.791 0.03 . 1 . . . . . 47 W CA . 51384 1 191 . 1 . 1 47 47 TRP CB C 13 33.895 0.04 . 1 . . . . . 47 W CB . 51384 1 192 . 1 . 1 47 47 TRP N N 15 121.637 0.01 . 1 . . . . . 47 W N . 51384 1 193 . 1 . 1 48 48 LEU H H 1 8.702 0.005 . 1 . . . . . 48 L HN . 51384 1 194 . 1 . 1 48 48 LEU C C 13 176.274 0.03 . 1 . . . . . 48 L C . 51384 1 195 . 1 . 1 48 48 LEU CA C 13 53.422 0.03 . 1 . . . . . 48 L CA . 51384 1 196 . 1 . 1 48 48 LEU CB C 13 46.639 0.04 . 1 . . . . . 48 L CB . 51384 1 197 . 1 . 1 48 48 LEU N N 15 121.336 0.01 . 1 . . . . . 48 L N . 51384 1 198 . 1 . 1 49 49 GLY H H 1 8.774 0.005 . 1 . . . . . 49 G HN . 51384 1 199 . 1 . 1 49 49 GLY C C 13 169.645 0.03 . 1 . . . . . 49 G C . 51384 1 200 . 1 . 1 49 49 GLY CA C 13 45.883 0.03 . 1 . . . . . 49 G CA . 51384 1 201 . 1 . 1 49 49 GLY N N 15 109.167 0.01 . 1 . . . . . 49 G N . 51384 1 202 . 1 . 1 50 50 GLU H H 1 8.605 0.005 . 1 . . . . . 50 E HN . 51384 1 203 . 1 . 1 50 50 GLU C C 13 175.586 0.03 . 1 . . . . . 50 E C . 51384 1 204 . 1 . 1 50 50 GLU CA C 13 52.505 0.03 . 1 . . . . . 50 E CA . 51384 1 205 . 1 . 1 50 50 GLU CB C 13 33.961 0.04 . 1 . . . . . 50 E CB . 51384 1 206 . 1 . 1 50 50 GLU N N 15 119.960 0.01 . 1 . . . . . 50 E N . 51384 1 207 . 1 . 1 51 51 LEU H H 1 9.530 0.005 . 1 . . . . . 51 L HN . 51384 1 208 . 1 . 1 51 51 LEU C C 13 178.263 0.03 . 1 . . . . . 51 L C . 51384 1 209 . 1 . 1 51 51 LEU CA C 13 54.605 0.03 . 1 . . . . . 51 L CA . 51384 1 210 . 1 . 1 51 51 LEU CB C 13 41.461 0.04 . 1 . . . . . 51 L CB . 51384 1 211 . 1 . 1 51 51 LEU N N 15 126.327 0.01 . 1 . . . . . 51 L N . 51384 1 212 . 1 . 1 52 52 GLU H H 1 8.198 0.005 . 1 . . . . . 52 E HN . 51384 1 213 . 1 . 1 52 52 GLU C C 13 178.478 0.03 . 1 . . . . . 52 E C . 51384 1 214 . 1 . 1 52 52 GLU CA C 13 59.458 0.03 . 1 . . . . . 52 E CA . 51384 1 215 . 1 . 1 52 52 GLU CB C 13 30.832 0.04 . 1 . . . . . 52 E CB . 51384 1 216 . 1 . 1 52 52 GLU N N 15 129.484 0.01 . 1 . . . . . 52 E N . 51384 1 217 . 1 . 1 53 53 LYS H H 1 9.267 0.005 . 1 . . . . . 53 K HN . 51384 1 218 . 1 . 1 53 53 LYS C C 13 176.693 0.03 . 1 . . . . . 53 K C . 51384 1 219 . 1 . 1 53 53 LYS CA C 13 58.353 0.03 . 1 . . . . . 53 K CA . 51384 1 220 . 1 . 1 53 53 LYS CB C 13 32.345 0.04 . 1 . . . . . 53 K CB . 51384 1 221 . 1 . 1 53 53 LYS N N 15 113.746 0.01 . 1 . . . . . 53 K N . 51384 1 222 . 1 . 1 54 54 ASP H H 1 6.835 0.005 . 1 . . . . . 54 D HN . 51384 1 223 . 1 . 1 54 54 ASP C C 13 177.114 0.03 . 1 . . . . . 54 D C . 51384 1 224 . 1 . 1 54 54 ASP CA C 13 53.419 0.03 . 1 . . . . . 54 D CA . 51384 1 225 . 1 . 1 54 54 ASP CB C 13 42.608 0.04 . 1 . . . . . 54 D CB . 51384 1 226 . 1 . 1 54 54 ASP N N 15 114.412 0.01 . 1 . . . . . 54 D N . 51384 1 227 . 1 . 1 55 55 GLY H H 1 8.418 0.005 . 1 . . . . . 55 G HN . 51384 1 228 . 1 . 1 55 55 GLY C C 13 174.402 0.03 . 1 . . . . . 55 G C . 51384 1 229 . 1 . 1 55 55 GLY CA C 13 46.182 0.03 . 1 . . . . . 55 G CA . 51384 1 230 . 1 . 1 55 55 GLY N N 15 109.850 0.01 . 1 . . . . . 55 G N . 51384 1 231 . 1 . 1 56 56 SER H H 1 8.704 0.005 . 1 . . . . . 56 S HN . 51384 1 232 . 1 . 1 56 56 SER C C 13 172.597 0.03 . 1 . . . . . 56 S C . 51384 1 233 . 1 . 1 56 56 SER CA C 13 59.508 0.03 . 1 . . . . . 56 S CA . 51384 1 234 . 1 . 1 56 56 SER CB C 13 63.501 0.04 . 1 . . . . . 56 S CB . 51384 1 235 . 1 . 1 56 56 SER N N 15 118.383 0.01 . 1 . . . . . 56 S N . 51384 1 236 . 1 . 1 57 57 LYS H H 1 8.405 0.005 . 1 . . . . . 57 K HN . 51384 1 237 . 1 . 1 57 57 LYS C C 13 176.764 0.03 . 1 . . . . . 57 K C . 51384 1 238 . 1 . 1 57 57 LYS CA C 13 54.922 0.03 . 1 . . . . . 57 K CA . 51384 1 239 . 1 . 1 57 57 LYS CB C 13 37.155 0.04 . 1 . . . . . 57 K CB . 51384 1 240 . 1 . 1 57 57 LYS N N 15 119.720 0.01 . 1 . . . . . 57 K N . 51384 1 241 . 1 . 1 58 58 GLY H H 1 8.726 0.005 . 1 . . . . . 58 G HN . 51384 1 242 . 1 . 1 58 58 GLY C C 13 171.468 0.03 . 1 . . . . . 58 G C . 51384 1 243 . 1 . 1 58 58 GLY CA C 13 45.580 0.03 . 1 . . . . . 58 G CA . 51384 1 244 . 1 . 1 58 58 GLY N N 15 108.986 0.01 . 1 . . . . . 58 G N . 51384 1 245 . 1 . 1 59 59 LEU H H 1 8.839 0.005 . 1 . . . . . 59 L HN . 51384 1 246 . 1 . 1 59 59 LEU C C 13 177.808 0.03 . 1 . . . . . 59 L C . 51384 1 247 . 1 . 1 59 59 LEU CA C 13 54.459 0.03 . 1 . . . . . 59 L CA . 51384 1 248 . 1 . 1 59 59 LEU N N 15 120.553 0.01 . 1 . . . . . 59 L N . 51384 1 249 . 1 . 1 60 60 PHE H H 1 9.287 0.005 . 1 . . . . . 60 F HN . 51384 1 250 . 1 . 1 60 60 PHE C C 13 170.394 0.03 . 1 . . . . . 60 F C . 51384 1 251 . 1 . 1 60 60 PHE CA C 13 55.143 0.03 . 1 . . . . . 60 F CA . 51384 1 252 . 1 . 1 60 60 PHE CB C 13 39.805 0.04 . 1 . . . . . 60 F CB . 51384 1 253 . 1 . 1 60 60 PHE N N 15 115.465 0.01 . 1 . . . . . 60 F N . 51384 1 254 . 1 . 1 61 61 PRO C C 13 177.746 0.03 . 1 . . . . . 61 P C . 51384 1 255 . 1 . 1 61 61 PRO CA C 13 60.726 0.03 . 1 . . . . . 61 P CA . 51384 1 256 . 1 . 1 61 61 PRO CB C 13 30.752 0.04 . 1 . . . . . 61 P CB . 51384 1 257 . 1 . 1 62 62 SER H H 1 7.649 0.005 . 1 . . . . . 62 S HN . 51384 1 258 . 1 . 1 62 62 SER C C 13 175.060 0.03 . 1 . . . . . 62 S C . 51384 1 259 . 1 . 1 62 62 SER CA C 13 59.705 0.03 . 1 . . . . . 62 S CA . 51384 1 260 . 1 . 1 62 62 SER N N 15 122.176 0.01 . 1 . . . . . 62 S N . 51384 1 261 . 1 . 1 63 63 ASN H H 1 8.063 0.005 . 1 . . . . . 63 N HN . 51384 1 262 . 1 . 1 63 63 ASN C C 13 175.476 0.03 . 1 . . . . . 63 N C . 51384 1 263 . 1 . 1 63 63 ASN CA C 13 53.634 0.03 . 1 . . . . . 63 N CA . 51384 1 264 . 1 . 1 63 63 ASN CB C 13 36.859 0.04 . 1 . . . . . 63 N CB . 51384 1 265 . 1 . 1 63 63 ASN N N 15 115.519 0.01 . 1 . . . . . 63 N N . 51384 1 266 . 1 . 1 64 64 TYR H H 1 7.834 0.005 . 1 . . . . . 64 Y HN . 51384 1 267 . 1 . 1 64 64 TYR C C 13 175.193 0.03 . 1 . . . . . 64 Y C . 51384 1 268 . 1 . 1 64 64 TYR CA C 13 58.710 0.03 . 1 . . . . . 64 Y CA . 51384 1 269 . 1 . 1 64 64 TYR CB C 13 38.843 0.04 . 1 . . . . . 64 Y CB . 51384 1 270 . 1 . 1 64 64 TYR N N 15 119.189 0.01 . 1 . . . . . 64 Y N . 51384 1 271 . 1 . 1 65 65 VAL H H 1 7.400 0.005 . 1 . . . . . 65 V HN . 51384 1 272 . 1 . 1 65 65 VAL C C 13 173.756 0.03 . 1 . . . . . 65 V C . 51384 1 273 . 1 . 1 65 65 VAL CA C 13 58.122 0.03 . 1 . . . . . 65 V CA . 51384 1 274 . 1 . 1 65 65 VAL CB C 13 35.267 0.04 . 1 . . . . . 65 V CB . 51384 1 275 . 1 . 1 65 65 VAL N N 15 109.044 0.01 . 1 . . . . . 65 V N . 51384 1 276 . 1 . 1 66 66 SER H H 1 8.615 0.005 . 1 . . . . . 66 S HN . 51384 1 277 . 1 . 1 66 66 SER C C 13 175.415 0.03 . 1 . . . . . 66 S C . 51384 1 278 . 1 . 1 66 66 SER CA C 13 56.072 0.03 . 1 . . . . . 66 S CA . 51384 1 279 . 1 . 1 66 66 SER CB C 13 64.102 0.04 . 1 . . . . . 66 S CB . 51384 1 280 . 1 . 1 66 66 SER N N 15 114.145 0.01 . 1 . . . . . 66 S N . 51384 1 281 . 1 . 1 67 67 LEU H H 1 9.232 0.005 . 1 . . . . . 67 L HN . 51384 1 282 . 1 . 1 67 67 LEU C C 13 177.394 0.03 . 1 . . . . . 67 L C . 51384 1 283 . 1 . 1 67 67 LEU CB C 13 42.834 0.04 . 1 . . . . . 67 L CB . 51384 1 284 . 1 . 1 67 67 LEU N N 15 129.250 0.01 . 1 . . . . . 67 L N . 51384 1 285 . 1 . 1 68 68 GLY H H 1 8.518 0.005 . 1 . . . . . 68 G HN . 51384 1 286 . 1 . 1 68 68 GLY C C 13 172.470 0.03 . 1 . . . . . 68 G C . 51384 1 287 . 1 . 1 68 68 GLY CA C 13 43.612 0.03 . 1 . . . . . 68 G CA . 51384 1 288 . 1 . 1 68 68 GLY N N 15 111.329 0.01 . 1 . . . . . 68 G N . 51384 1 289 . 1 . 1 69 69 ASN H H 1 7.527 0.005 . 1 . . . . . 69 N HN . 51384 1 290 . 1 . 1 69 69 ASN C C 13 179.223 0.03 . 1 . . . . . 69 N C . 51384 1 291 . 1 . 1 69 69 ASN CA C 13 54.949 0.03 . 1 . . . . . 69 N CA . 51384 1 292 . 1 . 1 69 69 ASN CB C 13 41.467 0.04 . 1 . . . . . 69 N CB . 51384 1 293 . 1 . 1 69 69 ASN N N 15 122.516 0.01 . 1 . . . . . 69 N N . 51384 1 294 . 1 . 1 70 70 GLY H H 1 8.343 0.005 . 1 . . . . . 70 G HN . 51384 1 295 . 1 . 1 70 70 GLY C C 13 174.837 0.03 . 1 . . . . . 70 G C . 51384 1 296 . 1 . 1 70 70 GLY CA C 13 45.500 0.03 . 1 . . . . . 70 G CA . 51384 1 297 . 1 . 1 70 70 GLY N N 15 114.460 0.01 . 1 . . . . . 70 G N . 51384 1 298 . 1 . 1 71 71 SER H H 1 8.451 0.005 . 1 . . . . . 71 S HN . 51384 1 299 . 1 . 1 71 71 SER C C 13 175.414 0.03 . 1 . . . . . 71 S C . 51384 1 300 . 1 . 1 71 71 SER CA C 13 59.050 0.03 . 1 . . . . . 71 S CA . 51384 1 301 . 1 . 1 71 71 SER CB C 13 63.406 0.04 . 1 . . . . . 71 S CB . 51384 1 302 . 1 . 1 71 71 SER N N 15 116.076 0.01 . 1 . . . . . 71 S N . 51384 1 303 . 1 . 1 72 72 GLY H H 1 8.641 0.005 . 1 . . . . . 72 G HN . 51384 1 304 . 1 . 1 72 72 GLY C C 13 174.625 0.03 . 1 . . . . . 72 G C . 51384 1 305 . 1 . 1 72 72 GLY CA C 13 45.513 0.03 . 1 . . . . . 72 G CA . 51384 1 306 . 1 . 1 72 72 GLY N N 15 111.399 0.01 . 1 . . . . . 72 G N . 51384 1 307 . 1 . 1 73 73 SER C C 13 174.808 0.03 . 1 . . . . . 73 S C . 51384 1 308 . 1 . 1 73 73 SER CA C 13 58.660 0.03 . 1 . . . . . 73 S CA . 51384 1 309 . 1 . 1 73 73 SER CB C 13 63.396 0.04 . 1 . . . . . 73 S CB . 51384 1 310 . 1 . 1 74 74 GLU H H 1 8.706 0.005 . 1 . . . . . 74 E HN . 51384 1 311 . 1 . 1 74 74 GLU C C 13 176.249 0.03 . 1 . . . . . 74 E C . 51384 1 312 . 1 . 1 74 74 GLU CA C 13 57.225 0.03 . 1 . . . . . 74 E CA . 51384 1 313 . 1 . 1 74 74 GLU CB C 13 30.222 0.04 . 1 . . . . . 74 E CB . 51384 1 314 . 1 . 1 74 74 GLU N N 15 122.376 0.01 . 1 . . . . . 74 E N . 51384 1 315 . 1 . 1 75 75 ASN H H 1 8.280 0.005 . 1 . . . . . 75 N HN . 51384 1 316 . 1 . 1 75 75 ASN C C 13 175.105 0.03 . 1 . . . . . 75 N C . 51384 1 317 . 1 . 1 75 75 ASN CA C 13 53.471 0.03 . 1 . . . . . 75 N CA . 51384 1 318 . 1 . 1 75 75 ASN CB C 13 38.952 0.04 . 1 . . . . . 75 N CB . 51384 1 319 . 1 . 1 75 75 ASN N N 15 118.464 0.01 . 1 . . . . . 75 N N . 51384 1 320 . 1 . 1 76 76 LEU H H 1 7.992 0.005 . 1 . . . . . 76 L HN . 51384 1 321 . 1 . 1 76 76 LEU C C 13 176.991 0.03 . 1 . . . . . 76 L C . 51384 1 322 . 1 . 1 76 76 LEU CA C 13 55.504 0.03 . 1 . . . . . 76 L CA . 51384 1 323 . 1 . 1 76 76 LEU CB C 13 42.370 0.04 . 1 . . . . . 76 L CB . 51384 1 324 . 1 . 1 76 76 LEU N N 15 121.766 0.01 . 1 . . . . . 76 L N . 51384 1 325 . 1 . 1 77 77 TYR H H 1 7.982 0.005 . 1 . . . . . 77 Y HN . 51384 1 326 . 1 . 1 77 77 TYR C C 13 175.551 0.03 . 1 . . . . . 77 Y C . 51384 1 327 . 1 . 1 77 77 TYR CA C 13 57.727 0.03 . 1 . . . . . 77 Y CA . 51384 1 328 . 1 . 1 77 77 TYR CB C 13 38.773 0.04 . 1 . . . . . 77 Y CB . 51384 1 329 . 1 . 1 77 77 TYR N N 15 119.194 0.01 . 1 . . . . . 77 Y N . 51384 1 330 . 1 . 1 78 78 PHE H H 1 7.974 0.005 . 1 . . . . . 78 F HN . 51384 1 331 . 1 . 1 78 78 PHE C C 13 175.562 0.03 . 1 . . . . . 78 F C . 51384 1 332 . 1 . 1 78 78 PHE CA C 13 57.552 0.03 . 1 . . . . . 78 F CA . 51384 1 333 . 1 . 1 78 78 PHE CB C 13 39.671 0.04 . 1 . . . . . 78 F CB . 51384 1 334 . 1 . 1 78 78 PHE N N 15 120.834 0.01 . 1 . . . . . 78 F N . 51384 1 335 . 1 . 1 79 79 GLN H H 1 8.265 0.005 . 1 . . . . . 79 Q HN . 51384 1 336 . 1 . 1 79 79 GLN C C 13 176.136 0.03 . 1 . . . . . 79 Q C . 51384 1 337 . 1 . 1 79 79 GLN CA C 13 55.936 0.03 . 1 . . . . . 79 Q CA . 51384 1 338 . 1 . 1 79 79 GLN CB C 13 29.574 0.04 . 1 . . . . . 79 Q CB . 51384 1 339 . 1 . 1 79 79 GLN N N 15 121.949 0.01 . 1 . . . . . 79 Q N . 51384 1 340 . 1 . 1 80 80 GLY H H 1 8.013 0.005 . 1 . . . . . 80 G HN . 51384 1 341 . 1 . 1 80 80 GLY C C 13 174.515 0.03 . 1 . . . . . 80 G C . 51384 1 342 . 1 . 1 80 80 GLY CA C 13 45.581 0.03 . 1 . . . . . 80 G CA . 51384 1 343 . 1 . 1 80 80 GLY N N 15 109.406 0.01 . 1 . . . . . 80 G N . 51384 1 344 . 1 . 1 81 81 GLY H H 1 8.182 0.005 . 1 . . . . . 81 G HN . 51384 1 345 . 1 . 1 81 81 GLY C C 13 174.220 0.03 . 1 . . . . . 81 G C . 51384 1 346 . 1 . 1 81 81 GLY CA C 13 45.454 0.03 . 1 . . . . . 81 G CA . 51384 1 347 . 1 . 1 81 81 GLY N N 15 108.500 0.01 . 1 . . . . . 81 G N . 51384 1 348 . 1 . 1 82 82 SER H H 1 7.888 0.005 . 1 . . . . . 82 S HN . 51384 1 349 . 1 . 1 82 82 SER C C 13 178.707 0.03 . 1 . . . . . 82 S C . 51384 1 350 . 1 . 1 82 82 SER CA C 13 59.693 0.03 . 1 . . . . . 82 S CA . 51384 1 351 . 1 . 1 82 82 SER CB C 13 64.583 0.04 . 1 . . . . . 82 S CB . 51384 1 352 . 1 . 1 82 82 SER N N 15 121.241 0.01 . 1 . . . . . 82 S N . 51384 1 353 . 1 . 1 83 83 TYR H H 1 8.175 0.005 . 1 . . . . . 83 Y HN . 51384 1 354 . 1 . 1 83 83 TYR C C 13 175.673 0.03 . 1 . . . . . 83 Y C . 51384 1 355 . 1 . 1 83 83 TYR CA C 13 55.979 0.03 . 1 . . . . . 83 Y CA . 51384 1 356 . 1 . 1 83 83 TYR CB C 13 38.967 0.04 . 1 . . . . . 83 Y CB . 51384 1 357 . 1 . 1 83 83 TYR N N 15 121.949 0.01 . 1 . . . . . 83 Y N . 51384 1 358 . 1 . 1 84 84 ALA H H 1 8.141 0.005 . 1 . . . . . 84 A HN . 51384 1 359 . 1 . 1 84 84 ALA C C 13 177.462 0.03 . 1 . . . . . 84 A C . 51384 1 360 . 1 . 1 84 84 ALA CA C 13 52.427 0.03 . 1 . . . . . 84 A CA . 51384 1 361 . 1 . 1 84 84 ALA CB C 13 19.567 0.04 . 1 . . . . . 84 A CB . 51384 1 362 . 1 . 1 84 84 ALA N N 15 124.928 0.01 . 1 . . . . . 84 A N . 51384 1 363 . 1 . 1 85 85 MET H H 1 8.189 0.005 . 1 . . . . . 85 M HN . 51384 1 364 . 1 . 1 85 85 MET C C 13 176.878 0.03 . 1 . . . . . 85 M C . 51384 1 365 . 1 . 1 85 85 MET CA C 13 55.763 0.03 . 1 . . . . . 85 M CA . 51384 1 366 . 1 . 1 85 85 MET CB C 13 33.080 0.04 . 1 . . . . . 85 M CB . 51384 1 367 . 1 . 1 85 85 MET N N 15 119.215 0.01 . 1 . . . . . 85 M N . 51384 1 368 . 1 . 1 86 86 GLY H H 1 8.042 0.005 . 1 . . . . . 86 G HN . 51384 1 369 . 1 . 1 86 86 GLY C C 13 175.477 0.03 . 1 . . . . . 86 G C . 51384 1 370 . 1 . 1 86 86 GLY N N 15 120.050 0.01 . 1 . . . . . 86 G N . 51384 1 371 . 1 . 1 87 87 SER H H 1 7.996 0.005 . 1 . . . . . 87 S HN . 51384 1 372 . 1 . 1 87 87 SER C C 13 178.578 0.03 . 1 . . . . . 87 S C . 51384 1 373 . 1 . 1 87 87 SER CA C 13 59.758 0.03 . 1 . . . . . 87 S CA . 51384 1 374 . 1 . 1 87 87 SER CB C 13 64.524 0.04 . 1 . . . . . 87 S CB . 51384 1 375 . 1 . 1 87 87 SER N N 15 122.812 0.01 . 1 . . . . . 87 S N . 51384 1 376 . 1 . 1 89 89 ARG C C 13 175.839 0.03 . 1 . . . . . 89 R C . 51384 1 377 . 1 . 1 89 89 ARG CA C 13 56.195 0.03 . 1 . . . . . 89 R CA . 51384 1 378 . 1 . 1 89 89 ARG CB C 13 30.663 0.04 . 1 . . . . . 89 R CB . 51384 1 379 . 1 . 1 90 90 ALA H H 1 8.129 0.005 . 1 . . . . . 90 A HN . 51384 1 380 . 1 . 1 90 90 ALA C C 13 177.532 0.03 . 1 . . . . . 90 A C . 51384 1 381 . 1 . 1 90 90 ALA CA C 13 52.657 0.03 . 1 . . . . . 90 A CA . 51384 1 382 . 1 . 1 90 90 ALA CB C 13 19.646 0.04 . 1 . . . . . 90 A CB . 51384 1 383 . 1 . 1 90 90 ALA N N 15 123.902 0.01 . 1 . . . . . 90 A N . 51384 1 384 . 1 . 1 91 91 PHE H H 1 8.129 0.005 . 1 . . . . . 91 F HN . 51384 1 385 . 1 . 1 91 91 PHE C C 13 176.040 0.03 . 1 . . . . . 91 F C . 51384 1 386 . 1 . 1 91 91 PHE CA C 13 57.766 0.03 . 1 . . . . . 91 F CA . 51384 1 387 . 1 . 1 91 91 PHE CB C 13 39.690 0.04 . 1 . . . . . 91 F CB . 51384 1 388 . 1 . 1 91 91 PHE N N 15 118.828 0.01 . 1 . . . . . 91 F N . 51384 1 389 . 1 . 1 92 92 THR H H 1 8.051 0.005 . 1 . . . . . 92 T HN . 51384 1 390 . 1 . 1 92 92 THR C C 13 175.458 0.03 . 1 . . . . . 92 T C . 51384 1 391 . 1 . 1 92 92 THR CA C 13 53.855 0.03 . 1 . . . . . 92 T CA . 51384 1 392 . 1 . 1 92 92 THR N N 15 115.460 0.01 . 1 . . . . . 92 T N . 51384 1 393 . 1 . 1 93 93 ASN H H 1 7.987 0.005 . 1 . . . . . 93 N HN . 51384 1 394 . 1 . 1 93 93 ASN C C 13 172.865 0.03 . 1 . . . . . 93 N C . 51384 1 395 . 1 . 1 93 93 ASN CA C 13 56.590 0.03 . 1 . . . . . 93 N CA . 51384 1 396 . 1 . 1 93 93 ASN CB C 13 33.954 0.04 . 1 . . . . . 93 N CB . 51384 1 397 . 1 . 1 93 93 ASN N N 15 121.200 0.01 . 1 . . . . . 93 N N . 51384 1 398 . 1 . 1 94 94 SER C C 13 175.533 0.03 . 1 . . . . . 94 S C . 51384 1 399 . 1 . 1 94 94 SER CA C 13 56.175 0.03 . 1 . . . . . 94 S CA . 51384 1 400 . 1 . 1 94 94 SER CB C 13 63.676 0.04 . 1 . . . . . 94 S CB . 51384 1 401 . 1 . 1 95 95 LYS H H 1 7.957 0.005 . 1 . . . . . 95 K HN . 51384 1 402 . 1 . 1 95 95 LYS C C 13 181.315 0.03 . 1 . . . . . 95 K C . 51384 1 403 . 1 . 1 95 95 LYS CA C 13 57.617 0.03 . 1 . . . . . 95 K CA . 51384 1 404 . 1 . 1 95 95 LYS CB C 13 33.015 0.04 . 1 . . . . . 95 K CB . 51384 1 405 . 1 . 1 95 95 LYS N N 15 128.136 0.01 . 1 . . . . . 95 K N . 51384 1 406 . 1 . 1 96 96 LYS H H 1 8.204 0.005 . 1 . . . . . 96 K HN . 51384 1 407 . 1 . 1 96 96 LYS C C 13 174.458 0.03 . 1 . . . . . 96 K C . 51384 1 408 . 1 . 1 96 96 LYS CA C 13 55.313 0.03 . 1 . . . . . 96 K CA . 51384 1 409 . 1 . 1 96 96 LYS N N 15 118.246 0.01 . 1 . . . . . 96 K N . 51384 1 410 . 1 . 1 97 97 SER H H 1 8.173 0.005 . 1 . . . . . 97 S HN . 51384 1 411 . 1 . 1 97 97 SER C C 13 176.334 0.03 . 1 . . . . . 97 S C . 51384 1 412 . 1 . 1 97 97 SER CA C 13 54.415 0.03 . 1 . . . . . 97 S CA . 51384 1 413 . 1 . 1 97 97 SER CB C 13 65.281 0.04 . 1 . . . . . 97 S CB . 51384 1 414 . 1 . 1 97 97 SER N N 15 121.853 0.01 . 1 . . . . . 97 S N . 51384 1 415 . 1 . 1 98 98 VAL H H 1 8.253 0.005 . 1 . . . . . 98 V HN . 51384 1 416 . 1 . 1 98 98 VAL C C 13 176.067 0.03 . 1 . . . . . 98 V C . 51384 1 417 . 1 . 1 98 98 VAL CA C 13 56.350 0.03 . 1 . . . . . 98 V CA . 51384 1 418 . 1 . 1 98 98 VAL CB C 13 33.148 0.04 . 1 . . . . . 98 V CB . 51384 1 419 . 1 . 1 98 98 VAL N N 15 122.019 0.01 . 1 . . . . . 98 V N . 51384 1 420 . 1 . 1 99 99 THR H H 1 8.230 0.005 . 1 . . . . . 99 T HN . 51384 1 421 . 1 . 1 99 99 THR C C 13 174.460 0.03 . 1 . . . . . 99 T C . 51384 1 422 . 1 . 1 99 99 THR CA C 13 62.027 0.03 . 1 . . . . . 99 T CA . 51384 1 423 . 1 . 1 99 99 THR CB C 13 69.210 0.04 . 1 . . . . . 99 T CB . 51384 1 424 . 1 . 1 99 99 THR N N 15 116.302 0.01 . 1 . . . . . 99 T N . 51384 1 425 . 1 . 1 100 100 LEU H H 1 8.204 0.005 . 1 . . . . . 100 L HN . 51384 1 426 . 1 . 1 100 100 LEU C C 13 177.066 0.03 . 1 . . . . . 100 L C . 51384 1 427 . 1 . 1 100 100 LEU CA C 13 55.190 0.03 . 1 . . . . . 100 L CA . 51384 1 428 . 1 . 1 100 100 LEU CB C 13 42.441 0.04 . 1 . . . . . 100 L CB . 51384 1 429 . 1 . 1 100 100 LEU N N 15 125.114 0.01 . 1 . . . . . 100 L N . 51384 1 430 . 1 . 1 101 101 ARG H H 1 8.200 0.005 . 1 . . . . . 101 R HN . 51384 1 431 . 1 . 1 101 101 ARG C C 13 176.106 0.03 . 1 . . . . . 101 R C . 51384 1 432 . 1 . 1 101 101 ARG CA C 13 55.980 0.03 . 1 . . . . . 101 R CA . 51384 1 433 . 1 . 1 101 101 ARG CB C 13 30.976 0.04 . 1 . . . . . 101 R CB . 51384 1 434 . 1 . 1 101 101 ARG N N 15 122.030 0.01 . 1 . . . . . 101 R N . 51384 1 435 . 1 . 1 102 102 LYS H H 1 8.269 0.005 . 1 . . . . . 102 K HN . 51384 1 436 . 1 . 1 102 102 LYS C C 13 176.460 0.03 . 1 . . . . . 102 K C . 51384 1 437 . 1 . 1 102 102 LYS CA C 13 54.947 0.03 . 1 . . . . . 102 K CA . 51384 1 438 . 1 . 1 102 102 LYS CB C 13 33.438 0.04 . 1 . . . . . 102 K CB . 51384 1 439 . 1 . 1 102 102 LYS N N 15 122.583 0.01 . 1 . . . . . 102 K N . 51384 1 440 . 1 . 1 103 103 LYS H H 1 8.440 0.005 . 1 . . . . . 103 K HN . 51384 1 441 . 1 . 1 103 103 LYS C C 13 175.508 0.03 . 1 . . . . . 103 K C . 51384 1 442 . 1 . 1 103 103 LYS CA C 13 55.723 0.03 . 1 . . . . . 103 K CA . 51384 1 443 . 1 . 1 103 103 LYS CB C 13 36.782 0.04 . 1 . . . . . 103 K CB . 51384 1 444 . 1 . 1 103 103 LYS N N 15 123.132 0.01 . 1 . . . . . 103 K N . 51384 1 445 . 1 . 1 104 104 THR H H 1 8.391 0.005 . 1 . . . . . 104 T HN . 51384 1 446 . 1 . 1 104 104 THR C C 13 174.358 0.03 . 1 . . . . . 104 T C . 51384 1 447 . 1 . 1 104 104 THR N N 15 110.020 0.01 . 1 . . . . . 104 T N . 51384 1 448 . 1 . 1 105 105 LYS H H 1 8.441 0.005 . 1 . . . . . 105 K HN . 51384 1 449 . 1 . 1 105 105 LYS C C 13 174.446 0.03 . 1 . . . . . 105 K C . 51384 1 450 . 1 . 1 105 105 LYS N N 15 124.148 0.01 . 1 . . . . . 105 K N . 51384 1 451 . 1 . 1 106 106 SER H H 1 8.186 0.005 . 1 . . . . . 106 S HN . 51384 1 452 . 1 . 1 106 106 SER C C 13 174.715 0.03 . 1 . . . . . 106 S C . 51384 1 453 . 1 . 1 106 106 SER CA C 13 58.474 0.03 . 1 . . . . . 106 S CA . 51384 1 454 . 1 . 1 106 106 SER CB C 13 63.491 0.04 . 1 . . . . . 106 S CB . 51384 1 455 . 1 . 1 106 106 SER N N 15 115.632 0.01 . 1 . . . . . 106 S N . 51384 1 456 . 1 . 1 107 107 LYS H H 1 8.260 0.005 . 1 . . . . . 107 K HN . 51384 1 457 . 1 . 1 107 107 LYS C C 13 176.609 0.03 . 1 . . . . . 107 K C . 51384 1 458 . 1 . 1 107 107 LYS N N 15 122.724 0.01 . 1 . . . . . 107 K N . 51384 1 stop_ save_