data_28069 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28069 _Entry.Title ; Backbone resonances of the nSH2 domain of SHP2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-09 _Entry.Accession_date 2020-02-09 _Entry.Last_release_date 2020-02-10 _Entry.Original_release_date 2020-02-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Michelangelo Marasco . . . . 28069 2 Teresa Carlomagno . . . . 28069 3 John Kirkpatrick . P. . . 28069 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 28069 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'AK Carlomagno' . 28069 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28069 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 187 28069 '15N chemical shifts' 94 28069 '1H chemical shifts' 94 28069 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 . . 2020-11-13 . original BMRB . 28069 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28070 'cSH2 domain of SHP2' 28069 BMRB 28071 'tandem SH2 domain of SHP2' 28069 BMRB 28072 'cSH2 domain of SHP2 in complex with the ITIM of PD-1' 28069 BMRB 28073 'nSH2 domain of SHP2 in complex with the ITSM of PD-1' 28069 BMRB 28074 'nSH2 domain of SHP2 in complex with the ITIM of PD-1' 28069 BMRB 28075 'tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1, ITIM-bound state' 28069 BMRB 28076 'tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1, ITSM-bound state' 28069 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28069 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32236803 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C, 15N chemical shift assignments of SHP2 SH2 domains in complex with PD-1 immune-tyrosine motifs ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 14 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 179 _Citation.Page_last 188 _Citation.Year 2020 _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 Michelangelo Marasco . . . . 28069 1 2 John Kirkpatrick . P. . . 28069 1 3 Teresa Carlomagno . . . . 28069 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28069 _Assembly.ID 1 _Assembly.Name nSH2 _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 . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 12003.5316 _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 nSH2 1 $nSH2 A . yes native no no . . . 28069 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_nSH2 _Entity.Sf_category entity _Entity.Sf_framecode nSH2 _Entity.Entry_ID 28069 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name nSH2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPMASRRWFHPNITGVEAEN LLLTRGVDGSFLARPSKSNP GDFTLSVRRNGAVTHIKIQN TGDYYDLYGGEKFATLAELV QYYMEHHGQLKEKNGDVIEL KYPLNCA ; _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12003.5316 _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 . GLY . 28069 1 2 . PRO . 28069 1 3 . MET . 28069 1 4 . ALA . 28069 1 5 . SER . 28069 1 6 . ARG . 28069 1 7 . ARG . 28069 1 8 . TRP . 28069 1 9 . PHE . 28069 1 10 . HIS . 28069 1 11 . PRO . 28069 1 12 . ASN . 28069 1 13 . ILE . 28069 1 14 . THR . 28069 1 15 . GLY . 28069 1 16 . VAL . 28069 1 17 . GLU . 28069 1 18 . ALA . 28069 1 19 . GLU . 28069 1 20 . ASN . 28069 1 21 . LEU . 28069 1 22 . LEU . 28069 1 23 . LEU . 28069 1 24 . THR . 28069 1 25 . ARG . 28069 1 26 . GLY . 28069 1 27 . VAL . 28069 1 28 . ASP . 28069 1 29 . GLY . 28069 1 30 . SER . 28069 1 31 . PHE . 28069 1 32 . LEU . 28069 1 33 . ALA . 28069 1 34 . ARG . 28069 1 35 . PRO . 28069 1 36 . SER . 28069 1 37 . LYS . 28069 1 38 . SER . 28069 1 39 . ASN . 28069 1 40 . PRO . 28069 1 41 . GLY . 28069 1 42 . ASP . 28069 1 43 . PHE . 28069 1 44 . THR . 28069 1 45 . LEU . 28069 1 46 . SER . 28069 1 47 . VAL . 28069 1 48 . ARG . 28069 1 49 . ARG . 28069 1 50 . ASN . 28069 1 51 . GLY . 28069 1 52 . ALA . 28069 1 53 . VAL . 28069 1 54 . THR . 28069 1 55 . HIS . 28069 1 56 . ILE . 28069 1 57 . LYS . 28069 1 58 . ILE . 28069 1 59 . GLN . 28069 1 60 . ASN . 28069 1 61 . THR . 28069 1 62 . GLY . 28069 1 63 . ASP . 28069 1 64 . TYR . 28069 1 65 . TYR . 28069 1 66 . ASP . 28069 1 67 . LEU . 28069 1 68 . TYR . 28069 1 69 . GLY . 28069 1 70 . GLY . 28069 1 71 . GLU . 28069 1 72 . LYS . 28069 1 73 . PHE . 28069 1 74 . ALA . 28069 1 75 . THR . 28069 1 76 . LEU . 28069 1 77 . ALA . 28069 1 78 . GLU . 28069 1 79 . LEU . 28069 1 80 . VAL . 28069 1 81 . GLN . 28069 1 82 . TYR . 28069 1 83 . TYR . 28069 1 84 . MET . 28069 1 85 . GLU . 28069 1 86 . HIS . 28069 1 87 . HIS . 28069 1 88 . GLY . 28069 1 89 . GLN . 28069 1 90 . LEU . 28069 1 91 . LYS . 28069 1 92 . GLU . 28069 1 93 . LYS . 28069 1 94 . ASN . 28069 1 95 . GLY . 28069 1 96 . ASP . 28069 1 97 . VAL . 28069 1 98 . ILE . 28069 1 99 . GLU . 28069 1 100 . LEU . 28069 1 101 . LYS . 28069 1 102 . TYR . 28069 1 103 . PRO . 28069 1 104 . LEU . 28069 1 105 . ASN . 28069 1 106 . CYS . 28069 1 107 . ALA . 28069 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 28069 1 . PRO 2 2 28069 1 . MET 3 3 28069 1 . ALA 4 4 28069 1 . SER 5 5 28069 1 . ARG 6 6 28069 1 . ARG 7 7 28069 1 . TRP 8 8 28069 1 . PHE 9 9 28069 1 . HIS 10 10 28069 1 . PRO 11 11 28069 1 . ASN 12 12 28069 1 . ILE 13 13 28069 1 . THR 14 14 28069 1 . GLY 15 15 28069 1 . VAL 16 16 28069 1 . GLU 17 17 28069 1 . ALA 18 18 28069 1 . GLU 19 19 28069 1 . ASN 20 20 28069 1 . LEU 21 21 28069 1 . LEU 22 22 28069 1 . LEU 23 23 28069 1 . THR 24 24 28069 1 . ARG 25 25 28069 1 . GLY 26 26 28069 1 . VAL 27 27 28069 1 . ASP 28 28 28069 1 . GLY 29 29 28069 1 . SER 30 30 28069 1 . PHE 31 31 28069 1 . LEU 32 32 28069 1 . ALA 33 33 28069 1 . ARG 34 34 28069 1 . PRO 35 35 28069 1 . SER 36 36 28069 1 . LYS 37 37 28069 1 . SER 38 38 28069 1 . ASN 39 39 28069 1 . PRO 40 40 28069 1 . GLY 41 41 28069 1 . ASP 42 42 28069 1 . PHE 43 43 28069 1 . THR 44 44 28069 1 . LEU 45 45 28069 1 . SER 46 46 28069 1 . VAL 47 47 28069 1 . ARG 48 48 28069 1 . ARG 49 49 28069 1 . ASN 50 50 28069 1 . GLY 51 51 28069 1 . ALA 52 52 28069 1 . VAL 53 53 28069 1 . THR 54 54 28069 1 . HIS 55 55 28069 1 . ILE 56 56 28069 1 . LYS 57 57 28069 1 . ILE 58 58 28069 1 . GLN 59 59 28069 1 . ASN 60 60 28069 1 . THR 61 61 28069 1 . GLY 62 62 28069 1 . ASP 63 63 28069 1 . TYR 64 64 28069 1 . TYR 65 65 28069 1 . ASP 66 66 28069 1 . LEU 67 67 28069 1 . TYR 68 68 28069 1 . GLY 69 69 28069 1 . GLY 70 70 28069 1 . GLU 71 71 28069 1 . LYS 72 72 28069 1 . PHE 73 73 28069 1 . ALA 74 74 28069 1 . THR 75 75 28069 1 . LEU 76 76 28069 1 . ALA 77 77 28069 1 . GLU 78 78 28069 1 . LEU 79 79 28069 1 . VAL 80 80 28069 1 . GLN 81 81 28069 1 . TYR 82 82 28069 1 . TYR 83 83 28069 1 . MET 84 84 28069 1 . GLU 85 85 28069 1 . HIS 86 86 28069 1 . HIS 87 87 28069 1 . GLY 88 88 28069 1 . GLN 89 89 28069 1 . LEU 90 90 28069 1 . LYS 91 91 28069 1 . GLU 92 92 28069 1 . LYS 93 93 28069 1 . ASN 94 94 28069 1 . GLY 95 95 28069 1 . ASP 96 96 28069 1 . VAL 97 97 28069 1 . ILE 98 98 28069 1 . GLU 99 99 28069 1 . LEU 100 100 28069 1 . LYS 101 101 28069 1 . TYR 102 102 28069 1 . PRO 103 103 28069 1 . LEU 104 104 28069 1 . ASN 105 105 28069 1 . CYS 106 106 28069 1 . ALA 107 107 28069 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 28069 _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 $nSH2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . ptpn11 . 28069 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 28069 _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 $nSH2 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli 'Tuner (DE3)' . . . . . pETM22 . . . 28069 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_nSH2_1 _Sample.Sf_category sample _Sample.Sf_framecode nSH2_1 _Sample.Entry_ID 28069 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '100mM MES, 150mM NaCl, 3mM TCEP, pH 6.8' _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 nSH2 '[U-13C; U-15N]' . . 1 $nSH2 . . 0.8 . . mM . . . . 28069 1 2 MES 'natural abundance' . . . . . . 100.0 . . mM . . . . 28069 1 3 NaCl 'natural abundance' . . . . . . 150.0 . . mM . . . . 28069 1 4 TCEP 'natural abundance' . . . . . . 3.0 . . mM . . . . 28069 1 stop_ save_ ####################### # Sample conditions # ####################### save_Standard _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Standard _Sample_condition_list.Entry_ID 28069 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.150 . M 28069 1 pH 6.800 . pH 28069 1 pressure 1.000 . atm 28069 1 temperature 298.000 . K 28069 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 28069 _Software.ID 1 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 28069 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking, chemical shift assignment' 28069 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 28069 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 8.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'F. Delaglio, S. Grzesiek, G. Vuister, G. Zhu, J. Pfeifer, A. Bax' . . 28069 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data processing' 28069 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28069 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28069 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data collection' 28069 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_850 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 850 _NMR_spectrometer.Entry_ID 28069 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 28069 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 850 Bruker 'Avance III HD' . 850 . . . 28069 1 stop_ save_ save_TCI _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI _NMR_spectrometer_probe.Entry_ID 28069 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Name . _NMR_spectrometer_probe.Details 'Inverse HCN He-cooled cryoprobe' _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model TCI _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter . _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 28069 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 28069 _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 '3D HNCACB' no . . . . . . . . . . 1 $nSH2_1 isotropic . . 1 $Standard . . . 1 $850 1 $TCI . . . . . . . . . . . . . . 28069 1 2 'HNCOCACB (H[N[co[{CA|ca[C]}]]])' no . . . . . . . . . . 1 $nSH2_1 isotropic . . 1 $Standard . . . 1 $850 1 $TCI . . . . . . . . . . . . . . 28069 1 3 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $nSH2_1 isotropic . . 1 $Standard . . . 1 $850 1 $TCI . . . . . . . . . . . . . . 28069 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 28069 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 HDO 'hydroxyl proton' . . . . ppm 4.78 na indirect 0.251449530 . . . . . 28069 1 H 1 HDO 'hydroxyl proton' . . . . ppm 4.78 internal indirect 1.000000000 . . . . . 28069 1 N 15 HDO 'hydroxyl proton' . . . . ppm 4.78 na indirect 0.101329118 . . . . . 28069 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_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 28069 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Standard _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 '3D HNCACB' 1 $nSH2_1 isotropic 28069 1 2 'HNCOCACB (H[N[co[{CA|ca[C]}]]])' 1 $nSH2_1 isotropic 28069 1 3 '2D 1H-15N HSQC/HMQC' 1 $nSH2_1 isotropic 28069 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 $CcpNmr_Analysis . . 28069 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 MET CA C 13 55.727 . . 1 . . 371 . . 3 MET CA . 28069 1 2 . 1 . 1 3 3 MET CB C 13 32.677 . . 1 . . 372 . . 3 MET CB . 28069 1 3 . 1 . 1 4 4 ALA H H 1 8.221 0.002 . 1 . . 145 . . 4 ALA H . 28069 1 4 . 1 . 1 4 4 ALA CA C 13 53.070 0.009 . 1 . . 318 . . 4 ALA CA . 28069 1 5 . 1 . 1 4 4 ALA CB C 13 19.093 0.008 . 1 . . 317 . . 4 ALA CB . 28069 1 6 . 1 . 1 4 4 ALA N N 15 124.854 0.006 . 1 . . 146 . . 4 ALA N . 28069 1 7 . 1 . 1 5 5 SER H H 1 7.972 0.006 . 1 . . 181 . . 5 SER H . 28069 1 8 . 1 . 1 5 5 SER CA C 13 58.524 0.005 . 1 . . 315 . . 5 SER CA . 28069 1 9 . 1 . 1 5 5 SER CB C 13 63.699 0.01 . 1 . . 316 . . 5 SER CB . 28069 1 10 . 1 . 1 5 5 SER N N 15 113.613 0.006 . 1 . . 182 . . 5 SER N . 28069 1 11 . 1 . 1 6 6 ARG H H 1 8.118 0.003 . 1 . . 17 . . 6 ARG H . 28069 1 12 . 1 . 1 6 6 ARG CA C 13 54.968 0.012 . 1 . . 307 . . 6 ARG CA . 28069 1 13 . 1 . 1 6 6 ARG CB C 13 29.422 0.002 . 1 . . 308 . . 6 ARG CB . 28069 1 14 . 1 . 1 6 6 ARG N N 15 121.355 0.022 . 1 . . 18 . . 6 ARG N . 28069 1 15 . 1 . 1 7 7 ARG H H 1 8.396 0.002 . 1 . . 177 . . 7 ARG H . 28069 1 16 . 1 . 1 7 7 ARG CA C 13 58.189 0.007 . 1 . . 310 . . 7 ARG CA . 28069 1 17 . 1 . 1 7 7 ARG CB C 13 29.781 0.045 . 1 . . 309 . . 7 ARG CB . 28069 1 18 . 1 . 1 7 7 ARG N N 15 119.619 0.011 . 1 . . 178 . . 7 ARG N . 28069 1 19 . 1 . 1 8 8 TRP H H 1 6.391 0.001 . 1 . . 179 . . 8 TRP H . 28069 1 20 . 1 . 1 8 8 TRP CA C 13 54.529 0.001 . 1 . . 312 . . 8 TRP CA . 28069 1 21 . 1 . 1 8 8 TRP CB C 13 29.442 0.013 . 1 . . 311 . . 8 TRP CB . 28069 1 22 . 1 . 1 8 8 TRP N N 15 110.929 0.002 . 1 . . 180 . . 8 TRP N . 28069 1 23 . 1 . 1 9 9 PHE H H 1 7.615 0.002 . 1 . . 175 . . 9 PHE H . 28069 1 24 . 1 . 1 9 9 PHE CA C 13 56.967 0.004 . 1 . . 314 . . 9 PHE CA . 28069 1 25 . 1 . 1 9 9 PHE CB C 13 39.484 0.002 . 1 . . 313 . . 9 PHE CB . 28069 1 26 . 1 . 1 9 9 PHE N N 15 124.312 0.006 . 1 . . 176 . . 9 PHE N . 28069 1 27 . 1 . 1 10 10 HIS H H 1 8.633 0.001 . 1 . . 35 . . 10 HIS H . 28069 1 28 . 1 . 1 10 10 HIS CA C 13 52.572 . . 1 . . 345 . . 10 HIS CA . 28069 1 29 . 1 . 1 10 10 HIS CB C 13 33.285 . . 1 . . 346 . . 10 HIS CB . 28069 1 30 . 1 . 1 10 10 HIS N N 15 129.524 0.001 . 1 . . 36 . . 10 HIS N . 28069 1 31 . 1 . 1 11 11 PRO CA C 13 63.840 . . 1 . . 330 . . 11 PRO CA . 28069 1 32 . 1 . 1 11 11 PRO CB C 13 32.796 . . 1 . . 331 . . 11 PRO CB . 28069 1 33 . 1 . 1 12 12 ASN H H 1 8.529 0.001 . 1 . . 69 . . 12 ASN H . 28069 1 34 . 1 . 1 12 12 ASN CA C 13 53.246 0.002 . 1 . . 328 . . 12 ASN CA . 28069 1 35 . 1 . 1 12 12 ASN CB C 13 39.504 0.0 . 1 . . 329 . . 12 ASN CB . 28069 1 36 . 1 . 1 12 12 ASN N N 15 114.055 0.004 . 1 . . 70 . . 12 ASN N . 28069 1 37 . 1 . 1 13 13 ILE H H 1 6.897 0.001 . 1 . . 27 . . 13 ILE H . 28069 1 38 . 1 . 1 13 13 ILE CA C 13 60.723 0.005 . 1 . . 327 . . 13 ILE CA . 28069 1 39 . 1 . 1 13 13 ILE CB C 13 41.509 0.003 . 1 . . 326 . . 13 ILE CB . 28069 1 40 . 1 . 1 13 13 ILE N N 15 114.845 0.008 . 1 . . 28 . . 13 ILE N . 28069 1 41 . 1 . 1 14 14 THR H H 1 8.454 0.002 . 1 . . 13 . . 14 THR H . 28069 1 42 . 1 . 1 14 14 THR CA C 13 60.314 0.022 . 1 . . 295 . . 14 THR CA . 28069 1 43 . 1 . 1 14 14 THR CB C 13 71.701 0.003 . 1 . . 296 . . 14 THR CB . 28069 1 44 . 1 . 1 14 14 THR N N 15 114.238 0.005 . 1 . . 14 . . 14 THR N . 28069 1 45 . 1 . 1 15 15 GLY H H 1 8.917 0.002 . 1 . . 39 . . 15 GLY H . 28069 1 46 . 1 . 1 15 15 GLY CA C 13 47.818 0.002 . 1 . . 325 . . 15 GLY CA . 28069 1 47 . 1 . 1 15 15 GLY N N 15 109.686 0.002 . 1 . . 40 . . 15 GLY N . 28069 1 48 . 1 . 1 16 16 VAL H H 1 7.888 0.002 . 1 . . 133 . . 16 VAL H . 28069 1 49 . 1 . 1 16 16 VAL CA C 13 65.687 0.005 . 1 . . 324 . . 16 VAL CA . 28069 1 50 . 1 . 1 16 16 VAL CB C 13 31.959 0.003 . 1 . . 323 . . 16 VAL CB . 28069 1 51 . 1 . 1 16 16 VAL N N 15 120.393 0.004 . 1 . . 134 . . 16 VAL N . 28069 1 52 . 1 . 1 17 17 GLU H H 1 7.417 0.001 . 1 . . 111 . . 17 GLU H . 28069 1 53 . 1 . 1 17 17 GLU CA C 13 59.017 0.004 . 1 . . 321 . . 17 GLU CA . 28069 1 54 . 1 . 1 17 17 GLU CB C 13 30.274 0.003 . 1 . . 322 . . 17 GLU CB . 28069 1 55 . 1 . 1 17 17 GLU N N 15 120.765 0.005 . 1 . . 112 . . 17 GLU N . 28069 1 56 . 1 . 1 18 18 ALA H H 1 8.542 0.002 . 1 . . 171 . . 18 ALA H . 28069 1 57 . 1 . 1 18 18 ALA CA C 13 55.292 0.002 . 1 . . 320 . . 18 ALA CA . 28069 1 58 . 1 . 1 18 18 ALA CB C 13 18.644 0.001 . 1 . . 319 . . 18 ALA CB . 28069 1 59 . 1 . 1 18 18 ALA N N 15 121.646 0.006 . 1 . . 172 . . 18 ALA N . 28069 1 60 . 1 . 1 19 19 GLU H H 1 8.177 0.001 . 1 . . 47 . . 19 GLU H . 28069 1 61 . 1 . 1 19 19 GLU CA C 13 60.274 0.001 . 1 . . 297 . . 19 GLU CA . 28069 1 62 . 1 . 1 19 19 GLU CB C 13 28.732 0.001 . 1 . . 298 . . 19 GLU CB . 28069 1 63 . 1 . 1 19 19 GLU N N 15 116.416 0.006 . 1 . . 48 . . 19 GLU N . 28069 1 64 . 1 . 1 20 20 ASN H H 1 8.013 0.001 . 1 . . 5 . . 20 ASN H . 28069 1 65 . 1 . 1 20 20 ASN CA C 13 56.962 0.002 . 1 . . 194 . . 20 ASN CA . 28069 1 66 . 1 . 1 20 20 ASN CB C 13 38.669 0.005 . 1 . . 193 . . 20 ASN CB . 28069 1 67 . 1 . 1 20 20 ASN N N 15 116.195 0.005 . 1 . . 6 . . 20 ASN N . 28069 1 68 . 1 . 1 21 21 LEU H H 1 8.640 0.001 . 1 . . 123 . . 21 LEU H . 28069 1 69 . 1 . 1 21 21 LEU CA C 13 58.459 0.001 . 1 . . 196 . . 21 LEU CA . 28069 1 70 . 1 . 1 21 21 LEU CB C 13 42.581 0.006 . 1 . . 195 . . 21 LEU CB . 28069 1 71 . 1 . 1 21 21 LEU N N 15 122.379 0.005 . 1 . . 124 . . 21 LEU N . 28069 1 72 . 1 . 1 22 22 LEU H H 1 8.093 0.001 . 1 . . 79 . . 22 LEU H . 28069 1 73 . 1 . 1 22 22 LEU CA C 13 58.230 0.022 . 1 . . 198 . . 22 LEU CA . 28069 1 74 . 1 . 1 22 22 LEU CB C 13 42.532 0.006 . 1 . . 197 . . 22 LEU CB . 28069 1 75 . 1 . 1 22 22 LEU N N 15 118.496 0.005 . 1 . . 80 . . 22 LEU N . 28069 1 76 . 1 . 1 23 23 LEU H H 1 8.340 0.001 . 1 . . 153 . . 23 LEU H . 28069 1 77 . 1 . 1 23 23 LEU CA C 13 56.952 0.0 . 1 . . 200 . . 23 LEU CA . 28069 1 78 . 1 . 1 23 23 LEU CB C 13 41.490 0.001 . 1 . . 199 . . 23 LEU CB . 28069 1 79 . 1 . 1 23 23 LEU N N 15 116.841 0.006 . 1 . . 154 . . 23 LEU N . 28069 1 80 . 1 . 1 24 24 THR H H 1 7.848 0.001 . 1 . . 3 . . 24 THR H . 28069 1 81 . 1 . 1 24 24 THR CA C 13 63.615 0.004 . 1 . . 190 . . 24 THR CA . 28069 1 82 . 1 . 1 24 24 THR CB C 13 70.592 0.001 . 1 . . 189 . . 24 THR CB . 28069 1 83 . 1 . 1 24 24 THR N N 15 109.188 0.004 . 1 . . 4 . . 24 THR N . 28069 1 84 . 1 . 1 25 25 ARG H H 1 8.434 0.001 . 1 . . 43 . . 25 ARG H . 28069 1 85 . 1 . 1 25 25 ARG CA C 13 55.667 0.005 . 1 . . 192 . . 25 ARG CA . 28069 1 86 . 1 . 1 25 25 ARG CB C 13 31.769 0.001 . 1 . . 191 . . 25 ARG CB . 28069 1 87 . 1 . 1 25 25 ARG N N 15 119.427 0.007 . 1 . . 44 . . 25 ARG N . 28069 1 88 . 1 . 1 26 26 GLY H H 1 7.061 0.001 . 1 . . 73 . . 26 GLY H . 28069 1 89 . 1 . 1 26 26 GLY CA C 13 43.885 0.001 . 1 . . 201 . . 26 GLY CA . 28069 1 90 . 1 . 1 26 26 GLY N N 15 106.871 0.005 . 1 . . 74 . . 26 GLY N . 28069 1 91 . 1 . 1 27 27 VAL H H 1 8.933 0.002 . 1 . . 143 . . 27 VAL H . 28069 1 92 . 1 . 1 27 27 VAL CA C 13 59.099 0.001 . 1 . . 202 . . 27 VAL CA . 28069 1 93 . 1 . 1 27 27 VAL CB C 13 35.960 0.004 . 1 . . 203 . . 27 VAL CB . 28069 1 94 . 1 . 1 27 27 VAL N N 15 109.899 0.002 . 1 . . 144 . . 27 VAL N . 28069 1 95 . 1 . 1 28 28 ASP H H 1 8.936 0.002 . 1 . . 85 . . 28 ASP H . 28069 1 96 . 1 . 1 28 28 ASP CA C 13 57.825 0.006 . 1 . . 205 . . 28 ASP CA . 28069 1 97 . 1 . 1 28 28 ASP CB C 13 39.021 0.0 . 1 . . 204 . . 28 ASP CB . 28069 1 98 . 1 . 1 28 28 ASP N N 15 123.026 0.004 . 1 . . 86 . . 28 ASP N . 28069 1 99 . 1 . 1 29 29 GLY H H 1 8.765 0.001 . 1 . . 59 . . 29 GLY H . 28069 1 100 . 1 . 1 29 29 GLY CA C 13 44.785 0.005 . 1 . . 206 . . 29 GLY CA . 28069 1 101 . 1 . 1 29 29 GLY N N 15 112.901 0.004 . 1 . . 60 . . 29 GLY N . 28069 1 102 . 1 . 1 30 30 SER H H 1 9.358 0.002 . 1 . . 113 . . 30 SER H . 28069 1 103 . 1 . 1 30 30 SER CA C 13 60.709 0.002 . 1 . . 208 . . 30 SER CA . 28069 1 104 . 1 . 1 30 30 SER CB C 13 64.353 0.003 . 1 . . 207 . . 30 SER CB . 28069 1 105 . 1 . 1 30 30 SER N N 15 122.516 0.005 . 1 . . 114 . . 30 SER N . 28069 1 106 . 1 . 1 31 31 PHE H H 1 8.025 0.001 . 1 . . 101 . . 31 PHE H . 28069 1 107 . 1 . 1 31 31 PHE CA C 13 55.805 0.001 . 1 . . 209 . . 31 PHE CA . 28069 1 108 . 1 . 1 31 31 PHE CB C 13 44.357 0.004 . 1 . . 210 . . 31 PHE CB . 28069 1 109 . 1 . 1 31 31 PHE N N 15 116.357 0.001 . 1 . . 102 . . 31 PHE N . 28069 1 110 . 1 . 1 32 32 LEU H H 1 9.252 0.001 . 1 . . 25 . . 32 LEU H . 28069 1 111 . 1 . 1 32 32 LEU CA C 13 54.434 0.002 . 1 . . 212 . . 32 LEU CA . 28069 1 112 . 1 . 1 32 32 LEU CB C 13 44.769 0.017 . 1 . . 211 . . 32 LEU CB . 28069 1 113 . 1 . 1 32 32 LEU N N 15 114.837 0.002 . 1 . . 26 . . 32 LEU N . 28069 1 114 . 1 . 1 33 33 ALA H H 1 9.673 0.001 . 1 . . 157 . . 33 ALA H . 28069 1 115 . 1 . 1 33 33 ALA CA C 13 50.069 0.005 . 1 . . 213 . . 33 ALA CA . 28069 1 116 . 1 . 1 33 33 ALA CB C 13 23.717 0.002 . 1 . . 214 . . 33 ALA CB . 28069 1 117 . 1 . 1 33 33 ALA N N 15 121.868 0.007 . 1 . . 158 . . 33 ALA N . 28069 1 118 . 1 . 1 34 34 ARG H H 1 9.144 0.001 . 1 . . 65 . . 34 ARG H . 28069 1 119 . 1 . 1 34 34 ARG CA C 13 53.318 . . 1 . . 343 . . 34 ARG CA . 28069 1 120 . 1 . 1 34 34 ARG CB C 13 30.538 . . 1 . . 344 . . 34 ARG CB . 28069 1 121 . 1 . 1 34 34 ARG N N 15 116.895 0.005 . 1 . . 66 . . 34 ARG N . 28069 1 122 . 1 . 1 40 40 PRO CA C 13 64.309 . . 1 . . 341 . . 40 PRO CA . 28069 1 123 . 1 . 1 40 40 PRO CB C 13 31.799 . . 1 . . 342 . . 40 PRO CB . 28069 1 124 . 1 . 1 41 41 GLY H H 1 8.559 0.002 . 1 . . 33 . . 41 GLY H . 28069 1 125 . 1 . 1 41 41 GLY CA C 13 45.340 0.005 . 1 . . 340 . . 41 GLY CA . 28069 1 126 . 1 . 1 41 41 GLY N N 15 112.241 0.002 . 1 . . 34 . . 41 GLY N . 28069 1 127 . 1 . 1 42 42 ASP H H 1 7.689 0.002 . 1 . . 185 . . 42 ASP H . 28069 1 128 . 1 . 1 42 42 ASP CA C 13 53.507 0.002 . 1 . . 338 . . 42 ASP CA . 28069 1 129 . 1 . 1 42 42 ASP CB C 13 42.059 0.001 . 1 . . 339 . . 42 ASP CB . 28069 1 130 . 1 . 1 42 42 ASP N N 15 119.554 0.004 . 1 . . 186 . . 42 ASP N . 28069 1 131 . 1 . 1 43 43 PHE H H 1 8.984 0.001 . 1 . . 141 . . 43 PHE H . 28069 1 132 . 1 . 1 43 43 PHE CA C 13 57.215 0.001 . 1 . . 337 . . 43 PHE CA . 28069 1 133 . 1 . 1 43 43 PHE CB C 13 44.485 0.004 . 1 . . 336 . . 43 PHE CB . 28069 1 134 . 1 . 1 43 43 PHE N N 15 118.055 0.004 . 1 . . 142 . . 43 PHE N . 28069 1 135 . 1 . 1 44 44 THR H H 1 9.501 0.001 . 1 . . 115 . . 44 THR H . 28069 1 136 . 1 . 1 44 44 THR CA C 13 62.317 0.0 . 1 . . 335 . . 44 THR CA . 28069 1 137 . 1 . 1 44 44 THR CB C 13 72.476 0.001 . 1 . . 334 . . 44 THR CB . 28069 1 138 . 1 . 1 44 44 THR N N 15 117.606 0.004 . 1 . . 116 . . 44 THR N . 28069 1 139 . 1 . 1 45 45 LEU H H 1 9.574 0.001 . 1 . . 71 . . 45 LEU H . 28069 1 140 . 1 . 1 45 45 LEU CA C 13 53.451 0.001 . 1 . . 333 . . 45 LEU CA . 28069 1 141 . 1 . 1 45 45 LEU CB C 13 44.842 0.002 . 1 . . 332 . . 45 LEU CB . 28069 1 142 . 1 . 1 45 45 LEU N N 15 128.355 0.005 . 1 . . 72 . . 45 LEU N . 28069 1 143 . 1 . 1 46 46 SER H H 1 9.389 0.002 . 1 . . 7 . . 46 SER H . 28069 1 144 . 1 . 1 46 46 SER CA C 13 58.947 0.006 . 1 . . 215 . . 46 SER CA . 28069 1 145 . 1 . 1 46 46 SER CB C 13 64.960 0.002 . 1 . . 216 . . 46 SER CB . 28069 1 146 . 1 . 1 46 46 SER N N 15 123.848 0.006 . 1 . . 8 . . 46 SER N . 28069 1 147 . 1 . 1 47 47 VAL H H 1 8.995 0.001 . 1 . . 45 . . 47 VAL H . 28069 1 148 . 1 . 1 47 47 VAL CA C 13 59.976 0.005 . 1 . . 218 . . 47 VAL CA . 28069 1 149 . 1 . 1 47 47 VAL CB C 13 35.806 0.005 . 1 . . 217 . . 47 VAL CB . 28069 1 150 . 1 . 1 47 47 VAL N N 15 123.503 0.003 . 1 . . 46 . . 47 VAL N . 28069 1 151 . 1 . 1 48 48 ARG H H 1 9.126 0.002 . 1 . . 109 . . 48 ARG H . 28069 1 152 . 1 . 1 48 48 ARG CA C 13 54.638 0.004 . 1 . . 219 . . 48 ARG CA . 28069 1 153 . 1 . 1 48 48 ARG CB C 13 31.927 0.007 . 1 . . 220 . . 48 ARG CB . 28069 1 154 . 1 . 1 48 48 ARG N N 15 127.184 0.005 . 1 . . 110 . . 48 ARG N . 28069 1 155 . 1 . 1 49 49 ARG H H 1 9.440 0.001 . 1 . . 173 . . 49 ARG H . 28069 1 156 . 1 . 1 49 49 ARG CA C 13 55.597 0.004 . 1 . . 221 . . 49 ARG CA . 28069 1 157 . 1 . 1 49 49 ARG CB C 13 32.372 0.035 . 1 . . 222 . . 49 ARG CB . 28069 1 158 . 1 . 1 49 49 ARG N N 15 130.917 0.005 . 1 . . 174 . . 49 ARG N . 28069 1 159 . 1 . 1 50 50 ASN H H 1 9.312 0.002 . 1 . . 125 . . 50 ASN H . 28069 1 160 . 1 . 1 50 50 ASN CA C 13 54.452 0.005 . 1 . . 224 . . 50 ASN CA . 28069 1 161 . 1 . 1 50 50 ASN CB C 13 37.472 0.002 . 1 . . 223 . . 50 ASN CB . 28069 1 162 . 1 . 1 50 50 ASN N N 15 125.496 0.005 . 1 . . 126 . . 50 ASN N . 28069 1 163 . 1 . 1 51 51 GLY H H 1 9.593 0.002 . 1 . . 83 . . 51 GLY H . 28069 1 164 . 1 . 1 51 51 GLY CA C 13 46.032 0.004 . 1 . . 225 . . 51 GLY CA . 28069 1 165 . 1 . 1 51 51 GLY N N 15 105.989 0.005 . 1 . . 84 . . 51 GLY N . 28069 1 166 . 1 . 1 52 52 ALA H H 1 7.979 0.001 . 1 . . 103 . . 52 ALA H . 28069 1 167 . 1 . 1 52 52 ALA CA C 13 50.442 0.002 . 1 . . 226 . . 52 ALA CA . 28069 1 168 . 1 . 1 52 52 ALA CB C 13 22.194 0.002 . 1 . . 227 . . 52 ALA CB . 28069 1 169 . 1 . 1 52 52 ALA N N 15 122.756 0.002 . 1 . . 104 . . 52 ALA N . 28069 1 170 . 1 . 1 53 53 VAL H H 1 8.663 0.002 . 1 . . 167 . . 53 VAL H . 28069 1 171 . 1 . 1 53 53 VAL CA C 13 61.281 0.001 . 1 . . 229 . . 53 VAL CA . 28069 1 172 . 1 . 1 53 53 VAL CB C 13 33.948 0.002 . 1 . . 228 . . 53 VAL CB . 28069 1 173 . 1 . 1 53 53 VAL N N 15 119.764 0.003 . 1 . . 168 . . 53 VAL N . 28069 1 174 . 1 . 1 54 54 THR H H 1 8.939 0.001 . 1 . . 163 . . 54 THR H . 28069 1 175 . 1 . 1 54 54 THR CA C 13 60.325 0.003 . 1 . . 230 . . 54 THR CA . 28069 1 176 . 1 . 1 54 54 THR CB C 13 71.278 0.003 . 1 . . 231 . . 54 THR CB . 28069 1 177 . 1 . 1 54 54 THR N N 15 124.526 0.005 . 1 . . 164 . . 54 THR N . 28069 1 178 . 1 . 1 55 55 HIS H H 1 8.509 0.001 . 1 . . 75 . . 55 HIS H . 28069 1 179 . 1 . 1 55 55 HIS CA C 13 54.708 0.008 . 1 . . 232 . . 55 HIS CA . 28069 1 180 . 1 . 1 55 55 HIS CB C 13 32.457 0.0 . 1 . . 233 . . 55 HIS CB . 28069 1 181 . 1 . 1 55 55 HIS N N 15 125.512 0.002 . 1 . . 76 . . 55 HIS N . 28069 1 182 . 1 . 1 56 56 ILE H H 1 9.821 0.001 . 1 . . 105 . . 56 ILE H . 28069 1 183 . 1 . 1 56 56 ILE CA C 13 60.436 0.005 . 1 . . 235 . . 56 ILE CA . 28069 1 184 . 1 . 1 56 56 ILE CB C 13 40.780 0.001 . 1 . . 234 . . 56 ILE CB . 28069 1 185 . 1 . 1 56 56 ILE N N 15 127.187 0.004 . 1 . . 106 . . 56 ILE N . 28069 1 186 . 1 . 1 57 57 LYS H H 1 8.654 0.002 . 1 . . 23 . . 57 LYS H . 28069 1 187 . 1 . 1 57 57 LYS CA C 13 58.064 0.0 . 1 . . 236 . . 57 LYS CA . 28069 1 188 . 1 . 1 57 57 LYS CB C 13 33.265 0.0 . 1 . . 237 . . 57 LYS CB . 28069 1 189 . 1 . 1 57 57 LYS N N 15 128.278 0.007 . 1 . . 24 . . 57 LYS N . 28069 1 190 . 1 . 1 58 58 ILE H H 1 8.631 0.001 . 1 . . 53 . . 58 ILE H . 28069 1 191 . 1 . 1 58 58 ILE CA C 13 60.278 0.007 . 1 . . 239 . . 58 ILE CA . 28069 1 192 . 1 . 1 58 58 ILE CB C 13 39.732 0.003 . 1 . . 238 . . 58 ILE CB . 28069 1 193 . 1 . 1 58 58 ILE N N 15 123.346 0.006 . 1 . . 54 . . 58 ILE N . 28069 1 194 . 1 . 1 59 59 GLN H H 1 8.877 0.002 . 1 . . 91 . . 59 GLN H . 28069 1 195 . 1 . 1 59 59 GLN CA C 13 55.517 0.002 . 1 . . 240 . . 59 GLN CA . 28069 1 196 . 1 . 1 59 59 GLN CB C 13 29.175 0.002 . 1 . . 241 . . 59 GLN CB . 28069 1 197 . 1 . 1 59 59 GLN N N 15 128.917 0.005 . 1 . . 92 . . 59 GLN N . 28069 1 198 . 1 . 1 60 60 ASN H H 1 8.632 0.002 . 1 . . 77 . . 60 ASN H . 28069 1 199 . 1 . 1 60 60 ASN CA C 13 51.126 0.015 . 1 . . 242 . . 60 ASN CA . 28069 1 200 . 1 . 1 60 60 ASN CB C 13 40.041 0.008 . 1 . . 243 . . 60 ASN CB . 28069 1 201 . 1 . 1 60 60 ASN N N 15 123.033 0.006 . 1 . . 78 . . 60 ASN N . 28069 1 202 . 1 . 1 61 61 THR H H 1 8.317 0.002 . 1 . . 107 . . 61 THR H . 28069 1 203 . 1 . 1 61 61 THR CA C 13 61.316 0.004 . 1 . . 245 . . 61 THR CA . 28069 1 204 . 1 . 1 61 61 THR CB C 13 69.753 0.002 . 1 . . 244 . . 61 THR CB . 28069 1 205 . 1 . 1 61 61 THR N N 15 116.881 0.008 . 1 . . 108 . . 61 THR N . 28069 1 206 . 1 . 1 62 62 GLY H H 1 8.266 0.002 . 1 . . 51 . . 62 GLY H . 28069 1 207 . 1 . 1 62 62 GLY CA C 13 46.104 0.01 . 1 . . 246 . . 62 GLY CA . 28069 1 208 . 1 . 1 62 62 GLY N N 15 114.011 0.008 . 1 . . 52 . . 62 GLY N . 28069 1 209 . 1 . 1 63 63 ASP H H 1 7.753 0.002 . 1 . . 55 . . 63 ASP H . 28069 1 210 . 1 . 1 63 63 ASP CA C 13 54.716 0.004 . 1 . . 248 . . 63 ASP CA . 28069 1 211 . 1 . 1 63 63 ASP CB C 13 42.233 0.001 . 1 . . 247 . . 63 ASP CB . 28069 1 212 . 1 . 1 63 63 ASP N N 15 118.634 0.006 . 1 . . 56 . . 63 ASP N . 28069 1 213 . 1 . 1 64 64 TYR H H 1 7.243 0.001 . 1 . . 61 . . 64 TYR H . 28069 1 214 . 1 . 1 64 64 TYR CA C 13 56.765 0.001 . 1 . . 249 . . 64 TYR CA . 28069 1 215 . 1 . 1 64 64 TYR CB C 13 40.852 0.001 . 1 . . 250 . . 64 TYR CB . 28069 1 216 . 1 . 1 64 64 TYR N N 15 114.413 0.007 . 1 . . 62 . . 64 TYR N . 28069 1 217 . 1 . 1 65 65 TYR H H 1 9.622 0.001 . 1 . . 169 . . 65 TYR H . 28069 1 218 . 1 . 1 65 65 TYR CA C 13 56.543 0.027 . 1 . . 251 . . 65 TYR CA . 28069 1 219 . 1 . 1 65 65 TYR CB C 13 41.816 0.001 . 1 . . 252 . . 65 TYR CB . 28069 1 220 . 1 . 1 65 65 TYR N N 15 118.499 0.007 . 1 . . 170 . . 65 TYR N . 28069 1 221 . 1 . 1 66 66 ASP H H 1 9.127 0.002 . 1 . . 127 . . 66 ASP H . 28069 1 222 . 1 . 1 66 66 ASP CA C 13 53.705 0.001 . 1 . . 253 . . 66 ASP CA . 28069 1 223 . 1 . 1 66 66 ASP CB C 13 43.806 0.003 . 1 . . 254 . . 66 ASP CB . 28069 1 224 . 1 . 1 66 66 ASP N N 15 120.461 0.008 . 1 . . 128 . . 66 ASP N . 28069 1 225 . 1 . 1 67 67 LEU H H 1 8.164 0.002 . 1 . . 41 . . 67 LEU H . 28069 1 226 . 1 . 1 67 67 LEU CA C 13 53.559 0.043 . 1 . . 256 . . 67 LEU CA . 28069 1 227 . 1 . 1 67 67 LEU CB C 13 41.228 0.004 . 1 . . 255 . . 67 LEU CB . 28069 1 228 . 1 . 1 67 67 LEU N N 15 118.682 0.004 . 1 . . 42 . . 67 LEU N . 28069 1 229 . 1 . 1 68 68 TYR H H 1 8.617 0.002 . 1 . . 147 . . 68 TYR H . 28069 1 230 . 1 . 1 68 68 TYR CA C 13 60.014 0.007 . 1 . . 258 . . 68 TYR CA . 28069 1 231 . 1 . 1 68 68 TYR CB C 13 35.322 0.029 . 1 . . 257 . . 68 TYR CB . 28069 1 232 . 1 . 1 68 68 TYR N N 15 118.706 0.01 . 1 . . 148 . . 68 TYR N . 28069 1 233 . 1 . 1 69 69 GLY H H 1 7.661 0.008 . 1 . . 67 . . 69 GLY H . 28069 1 234 . 1 . 1 69 69 GLY CA C 13 44.743 0.005 . 1 . . 259 . . 69 GLY CA . 28069 1 235 . 1 . 1 69 69 GLY N N 15 107.442 0.025 . 1 . . 68 . . 69 GLY N . 28069 1 236 . 1 . 1 70 70 GLY H H 1 8.365 0.002 . 1 . . 57 . . 70 GLY H . 28069 1 237 . 1 . 1 70 70 GLY CA C 13 44.830 0.011 . 1 . . 260 . . 70 GLY CA . 28069 1 238 . 1 . 1 70 70 GLY N N 15 107.775 0.004 . 1 . . 58 . . 70 GLY N . 28069 1 239 . 1 . 1 71 71 GLU H H 1 8.237 0.002 . 1 . . 137 . . 71 GLU H . 28069 1 240 . 1 . 1 71 71 GLU CA C 13 56.835 0.002 . 1 . . 261 . . 71 GLU CA . 28069 1 241 . 1 . 1 71 71 GLU CB C 13 30.032 0.001 . 1 . . 262 . . 71 GLU CB . 28069 1 242 . 1 . 1 71 71 GLU N N 15 122.214 0.005 . 1 . . 138 . . 71 GLU N . 28069 1 243 . 1 . 1 72 72 LYS H H 1 7.709 0.002 . 1 . . 135 . . 72 LYS H . 28069 1 244 . 1 . 1 72 72 LYS CA C 13 54.960 0.009 . 1 . . 264 . . 72 LYS CA . 28069 1 245 . 1 . 1 72 72 LYS CB C 13 34.803 0.001 . 1 . . 263 . . 72 LYS CB . 28069 1 246 . 1 . 1 72 72 LYS N N 15 118.513 0.004 . 1 . . 136 . . 72 LYS N . 28069 1 247 . 1 . 1 73 73 PHE H H 1 9.134 0.002 . 1 . . 99 . . 73 PHE H . 28069 1 248 . 1 . 1 73 73 PHE CA C 13 57.217 0.002 . 1 . . 265 . . 73 PHE CA . 28069 1 249 . 1 . 1 73 73 PHE CB C 13 44.074 0.001 . 1 . . 266 . . 73 PHE CB . 28069 1 250 . 1 . 1 73 73 PHE N N 15 118.159 0.006 . 1 . . 100 . . 73 PHE N . 28069 1 251 . 1 . 1 74 74 ALA H H 1 9.452 0.002 . 1 . . 37 . . 74 ALA H . 28069 1 252 . 1 . 1 74 74 ALA CA C 13 54.507 0.0 . 1 . . 268 . . 74 ALA CA . 28069 1 253 . 1 . 1 74 74 ALA CB C 13 19.932 0.004 . 1 . . 267 . . 74 ALA CB . 28069 1 254 . 1 . 1 74 74 ALA N N 15 123.498 0.005 . 1 . . 38 . . 74 ALA N . 28069 1 255 . 1 . 1 75 75 THR H H 1 7.186 0.002 . 1 . . 89 . . 75 THR H . 28069 1 256 . 1 . 1 75 75 THR CA C 13 58.781 0.001 . 1 . . 269 . . 75 THR CA . 28069 1 257 . 1 . 1 75 75 THR CB C 13 73.627 0.002 . 1 . . 270 . . 75 THR CB . 28069 1 258 . 1 . 1 75 75 THR N N 15 101.467 0.01 . 1 . . 90 . . 75 THR N . 28069 1 259 . 1 . 1 76 76 LEU H H 1 7.998 0.002 . 1 . . 129 . . 76 LEU H . 28069 1 260 . 1 . 1 76 76 LEU CA C 13 57.033 0.003 . 1 . . 272 . . 76 LEU CA . 28069 1 261 . 1 . 1 76 76 LEU CB C 13 41.001 0.0 . 1 . . 271 . . 76 LEU CB . 28069 1 262 . 1 . 1 76 76 LEU N N 15 122.248 0.009 . 1 . . 130 . . 76 LEU N . 28069 1 263 . 1 . 1 77 77 ALA H H 1 8.415 0.002 . 1 . . 15 . . 77 ALA H . 28069 1 264 . 1 . 1 77 77 ALA CA C 13 55.551 0.002 . 1 . . 274 . . 77 ALA CA . 28069 1 265 . 1 . 1 77 77 ALA CB C 13 18.033 0.0 . 1 . . 273 . . 77 ALA CB . 28069 1 266 . 1 . 1 77 77 ALA N N 15 118.862 0.003 . 1 . . 16 . . 77 ALA N . 28069 1 267 . 1 . 1 78 78 GLU H H 1 7.809 0.002 . 1 . . 139 . . 78 GLU H . 28069 1 268 . 1 . 1 78 78 GLU CA C 13 59.485 0.005 . 1 . . 276 . . 78 GLU CA . 28069 1 269 . 1 . 1 78 78 GLU CB C 13 31.000 0.003 . 1 . . 275 . . 78 GLU CB . 28069 1 270 . 1 . 1 78 78 GLU N N 15 117.142 0.005 . 1 . . 140 . . 78 GLU N . 28069 1 271 . 1 . 1 79 79 LEU H H 1 6.972 0.002 . 1 . . 11 . . 79 LEU H . 28069 1 272 . 1 . 1 79 79 LEU CA C 13 58.689 0.006 . 1 . . 278 . . 79 LEU CA . 28069 1 273 . 1 . 1 79 79 LEU CB C 13 41.812 0.003 . 1 . . 277 . . 79 LEU CB . 28069 1 274 . 1 . 1 79 79 LEU N N 15 122.566 0.005 . 1 . . 12 . . 79 LEU N . 28069 1 275 . 1 . 1 80 80 VAL H H 1 7.925 0.002 . 1 . . 31 . . 80 VAL H . 28069 1 276 . 1 . 1 80 80 VAL CA C 13 67.406 0.003 . 1 . . 280 . . 80 VAL CA . 28069 1 277 . 1 . 1 80 80 VAL CB C 13 31.562 0.006 . 1 . . 279 . . 80 VAL CB . 28069 1 278 . 1 . 1 80 80 VAL N N 15 118.706 0.004 . 1 . . 32 . . 80 VAL N . 28069 1 279 . 1 . 1 81 81 GLN H H 1 8.047 0.002 . 1 . . 121 . . 81 GLN H . 28069 1 280 . 1 . 1 81 81 GLN CA C 13 59.115 0.005 . 1 . . 281 . . 81 GLN CA . 28069 1 281 . 1 . 1 81 81 GLN CB C 13 28.067 0.008 . 1 . . 282 . . 81 GLN CB . 28069 1 282 . 1 . 1 81 81 GLN N N 15 117.455 0.007 . 1 . . 122 . . 81 GLN N . 28069 1 283 . 1 . 1 82 82 TYR H H 1 7.837 0.002 . 1 . . 87 . . 82 TYR H . 28069 1 284 . 1 . 1 82 82 TYR CA C 13 62.261 0.009 . 1 . . 284 . . 82 TYR CA . 28069 1 285 . 1 . 1 82 82 TYR CB C 13 38.893 0.001 . 1 . . 283 . . 82 TYR CB . 28069 1 286 . 1 . 1 82 82 TYR N N 15 118.405 0.006 . 1 . . 88 . . 82 TYR N . 28069 1 287 . 1 . 1 83 83 TYR H H 1 7.747 0.002 . 1 . . 159 . . 83 TYR H . 28069 1 288 . 1 . 1 83 83 TYR CA C 13 62.797 0.011 . 1 . . 285 . . 83 TYR CA . 28069 1 289 . 1 . 1 83 83 TYR CB C 13 37.981 0.0 . 1 . . 286 . . 83 TYR CB . 28069 1 290 . 1 . 1 83 83 TYR N N 15 117.415 0.014 . 1 . . 160 . . 83 TYR N . 28069 1 291 . 1 . 1 84 84 MET H H 1 8.310 0.002 . 1 . . 149 . . 84 MET H . 28069 1 292 . 1 . 1 84 84 MET CA C 13 59.324 0.002 . 1 . . 287 . . 84 MET CA . 28069 1 293 . 1 . 1 84 84 MET CB C 13 34.011 0.008 . 1 . . 288 . . 84 MET CB . 28069 1 294 . 1 . 1 84 84 MET N N 15 120.108 0.012 . 1 . . 150 . . 84 MET N . 28069 1 295 . 1 . 1 85 85 GLU H H 1 7.441 0.001 . 1 . . 19 . . 85 GLU H . 28069 1 296 . 1 . 1 85 85 GLU CA C 13 56.843 0.008 . 1 . . 290 . . 85 GLU CA . 28069 1 297 . 1 . 1 85 85 GLU CB C 13 30.538 0.024 . 1 . . 289 . . 85 GLU CB . 28069 1 298 . 1 . 1 85 85 GLU N N 15 114.944 0.009 . 1 . . 20 . . 85 GLU N . 28069 1 299 . 1 . 1 86 86 HIS H H 1 7.446 0.002 . 1 . . 95 . . 86 HIS H . 28069 1 300 . 1 . 1 86 86 HIS CB C 13 26.975 . . 1 . . 347 . . 86 HIS CB . 28069 1 301 . 1 . 1 86 86 HIS N N 15 118.280 0.022 . 1 . . 96 . . 86 HIS N . 28069 1 302 . 1 . 1 88 88 GLY CA C 13 45.396 . . 1 . . 373 . . 88 GLY CA . 28069 1 303 . 1 . 1 89 89 GLN H H 1 7.992 0.004 . 1 . . 119 . . 89 GLN H . 28069 1 304 . 1 . 1 89 89 GLN CA C 13 56.312 0.001 . 1 . . 370 . . 89 GLN CA . 28069 1 305 . 1 . 1 89 89 GLN CB C 13 29.610 0.034 . 1 . . 369 . . 89 GLN CB . 28069 1 306 . 1 . 1 89 89 GLN N N 15 116.088 0.01 . 1 . . 120 . . 89 GLN N . 28069 1 307 . 1 . 1 90 90 LEU H H 1 8.499 0.002 . 1 . . 29 . . 90 LEU H . 28069 1 308 . 1 . 1 90 90 LEU CA C 13 54.723 0.0 . 1 . . 367 . . 90 LEU CA . 28069 1 309 . 1 . 1 90 90 LEU CB C 13 41.471 0.001 . 1 . . 368 . . 90 LEU CB . 28069 1 310 . 1 . 1 90 90 LEU N N 15 124.258 0.013 . 1 . . 30 . . 90 LEU N . 28069 1 311 . 1 . 1 91 91 LYS H H 1 8.076 0.002 . 1 . . 21 . . 91 LYS H . 28069 1 312 . 1 . 1 91 91 LYS CA C 13 54.513 0.02 . 1 . . 348 . . 91 LYS CA . 28069 1 313 . 1 . 1 91 91 LYS CB C 13 36.876 0.005 . 1 . . 349 . . 91 LYS CB . 28069 1 314 . 1 . 1 91 91 LYS N N 15 123.811 0.001 . 1 . . 22 . . 91 LYS N . 28069 1 315 . 1 . 1 92 92 GLU H H 1 8.759 0.001 . 1 . . 155 . . 92 GLU H . 28069 1 316 . 1 . 1 92 92 GLU CA C 13 55.523 0.008 . 1 . . 350 . . 92 GLU CA . 28069 1 317 . 1 . 1 92 92 GLU CB C 13 31.421 0.001 . 1 . . 351 . . 92 GLU CB . 28069 1 318 . 1 . 1 92 92 GLU N N 15 120.096 0.006 . 1 . . 156 . . 92 GLU N . 28069 1 319 . 1 . 1 93 93 LYS H H 1 9.028 0.002 . 1 . . 93 . . 93 LYS H . 28069 1 320 . 1 . 1 93 93 LYS CA C 13 59.285 0.001 . 1 . . 353 . . 93 LYS CA . 28069 1 321 . 1 . 1 93 93 LYS CB C 13 31.935 0.021 . 1 . . 352 . . 93 LYS CB . 28069 1 322 . 1 . 1 93 93 LYS N N 15 122.987 0.005 . 1 . . 94 . . 93 LYS N . 28069 1 323 . 1 . 1 94 94 ASN H H 1 7.998 0.002 . 1 . . 97 . . 94 ASN H . 28069 1 324 . 1 . 1 94 94 ASN CA C 13 52.997 0.004 . 1 . . 355 . . 94 ASN CA . 28069 1 325 . 1 . 1 94 94 ASN CB C 13 37.628 0.002 . 1 . . 354 . . 94 ASN CB . 28069 1 326 . 1 . 1 94 94 ASN N N 15 115.036 0.003 . 1 . . 98 . . 94 ASN N . 28069 1 327 . 1 . 1 95 95 GLY H H 1 8.130 0.002 . 1 . . 49 . . 95 GLY H . 28069 1 328 . 1 . 1 95 95 GLY CA C 13 44.975 0.003 . 1 . . 356 . . 95 GLY CA . 28069 1 329 . 1 . 1 95 95 GLY N N 15 108.697 0.006 . 1 . . 50 . . 95 GLY N . 28069 1 330 . 1 . 1 96 96 ASP H H 1 8.075 0.001 . 1 . . 151 . . 96 ASP H . 28069 1 331 . 1 . 1 96 96 ASP CA C 13 54.913 0.004 . 1 . . 357 . . 96 ASP CA . 28069 1 332 . 1 . 1 96 96 ASP CB C 13 40.528 0.006 . 1 . . 358 . . 96 ASP CB . 28069 1 333 . 1 . 1 96 96 ASP N N 15 121.989 0.006 . 1 . . 152 . . 96 ASP N . 28069 1 334 . 1 . 1 97 97 VAL H H 1 8.343 0.002 . 1 . . 161 . . 97 VAL H . 28069 1 335 . 1 . 1 97 97 VAL CA C 13 63.193 0.002 . 1 . . 359 . . 97 VAL CA . 28069 1 336 . 1 . 1 97 97 VAL CB C 13 32.930 0.001 . 1 . . 360 . . 97 VAL CB . 28069 1 337 . 1 . 1 97 97 VAL N N 15 121.820 0.006 . 1 . . 162 . . 97 VAL N . 28069 1 338 . 1 . 1 98 98 ILE H H 1 8.507 0.001 . 1 . . 81 . . 98 ILE H . 28069 1 339 . 1 . 1 98 98 ILE CA C 13 59.823 0.001 . 1 . . 361 . . 98 ILE CA . 28069 1 340 . 1 . 1 98 98 ILE CB C 13 39.043 0.001 . 1 . . 362 . . 98 ILE CB . 28069 1 341 . 1 . 1 98 98 ILE N N 15 127.677 0.005 . 1 . . 82 . . 98 ILE N . 28069 1 342 . 1 . 1 99 99 GLU H H 1 8.196 0.001 . 1 . . 165 . . 99 GLU H . 28069 1 343 . 1 . 1 99 99 GLU CA C 13 55.191 0.007 . 1 . . 363 . . 99 GLU CA . 28069 1 344 . 1 . 1 99 99 GLU CB C 13 31.746 0.002 . 1 . . 364 . . 99 GLU CB . 28069 1 345 . 1 . 1 99 99 GLU N N 15 124.481 0.001 . 1 . . 166 . . 99 GLU N . 28069 1 346 . 1 . 1 100 100 LEU H H 1 8.635 0.002 . 1 . . 9 . . 100 LEU H . 28069 1 347 . 1 . 1 100 100 LEU CA C 13 53.181 0.006 . 1 . . 292 . . 100 LEU CA . 28069 1 348 . 1 . 1 100 100 LEU CB C 13 40.191 0.003 . 1 . . 291 . . 100 LEU CB . 28069 1 349 . 1 . 1 100 100 LEU N N 15 124.965 0.005 . 1 . . 10 . . 100 LEU N . 28069 1 350 . 1 . 1 101 101 LYS H H 1 8.210 0.001 . 1 . . 117 . . 101 LYS H . 28069 1 351 . 1 . 1 101 101 LYS CA C 13 58.409 0.002 . 1 . . 294 . . 101 LYS CA . 28069 1 352 . 1 . 1 101 101 LYS CB C 13 35.006 0.002 . 1 . . 293 . . 101 LYS CB . 28069 1 353 . 1 . 1 101 101 LYS N N 15 120.637 0.004 . 1 . . 118 . . 101 LYS N . 28069 1 354 . 1 . 1 102 102 TYR H H 1 7.799 0.001 . 1 . . 187 . . 102 TYR H . 28069 1 355 . 1 . 1 102 102 TYR CA C 13 52.833 . . 1 . . 365 . . 102 TYR CA . 28069 1 356 . 1 . 1 102 102 TYR CB C 13 40.739 . . 1 . . 366 . . 102 TYR CB . 28069 1 357 . 1 . 1 102 102 TYR N N 15 116.456 0.002 . 1 . . 188 . . 102 TYR N . 28069 1 358 . 1 . 1 103 103 PRO CA C 13 62.627 . . 1 . . 374 . . 103 PRO CA . 28069 1 359 . 1 . 1 103 103 PRO CB C 13 32.184 . . 1 . . 375 . . 103 PRO CB . 28069 1 360 . 1 . 1 104 104 LEU H H 1 8.733 0.001 . 1 . . 63 . . 104 LEU H . 28069 1 361 . 1 . 1 104 104 LEU CA C 13 54.492 0.002 . 1 . . 299 . . 104 LEU CA . 28069 1 362 . 1 . 1 104 104 LEU CB C 13 41.710 0.005 . 1 . . 300 . . 104 LEU CB . 28069 1 363 . 1 . 1 104 104 LEU N N 15 128.659 0.004 . 1 . . 64 . . 104 LEU N . 28069 1 364 . 1 . 1 105 105 ASN H H 1 8.505 0.002 . 1 . . 131 . . 105 ASN H . 28069 1 365 . 1 . 1 105 105 ASN CA C 13 53.352 0.002 . 1 . . 302 . . 105 ASN CA . 28069 1 366 . 1 . 1 105 105 ASN CB C 13 39.220 0.002 . 1 . . 301 . . 105 ASN CB . 28069 1 367 . 1 . 1 105 105 ASN N N 15 125.381 0.01 . 1 . . 132 . . 105 ASN N . 28069 1 368 . 1 . 1 106 106 CYS H H 1 8.623 0.001 . 1 . . 183 . . 106 CYS H . 28069 1 369 . 1 . 1 106 106 CYS CA C 13 58.907 0.001 . 1 . . 304 . . 106 CYS CA . 28069 1 370 . 1 . 1 106 106 CYS CB C 13 27.226 0.001 . 1 . . 303 . . 106 CYS CB . 28069 1 371 . 1 . 1 106 106 CYS N N 15 121.615 0.006 . 1 . . 184 . . 106 CYS N . 28069 1 372 . 1 . 1 107 107 ALA H H 1 8.081 0.002 . 1 . . 1 . . 107 ALA H . 28069 1 373 . 1 . 1 107 107 ALA CA C 13 54.036 . . 1 . . 305 . . 107 ALA CA . 28069 1 374 . 1 . 1 107 107 ALA CB C 13 20.205 . . 1 . . 306 . . 107 ALA CB . 28069 1 375 . 1 . 1 107 107 ALA N N 15 133.192 0.005 . 1 . . 2 . . 107 ALA N . 28069 1 stop_ save_