data_28070 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28070 _Entry.Title ; Backbone resonances of the cSH2 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 . . . . 28070 2 John Kirkpatrick . P. . . 28070 3 Teresa Carlomagno . . . . 28070 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' . 28070 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' . 28070 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28070 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 222 28070 '15N chemical shifts' 110 28070 '1H chemical shifts' 110 28070 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 . 28070 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28069 'nSH2 domain of SHP2' 28070 BMRB 28071 'tandem SH2 domain of SHP2' 28070 BMRB 28072 'cSH2 domain of SHP2 in complex with the ITIM of PD-1' 28070 BMRB 28073 'nSH2 domain of SHP2 in complex with the ITSM of PD-1' 28070 BMRB 28074 'nSH2 domain of SHP2 in complex with the ITIM of PD-1' 28070 BMRB 28075 'tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1, ITIM-bound state' 28070 BMRB 28076 'tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1, ITSM-bound state' 28070 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28070 _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 . . . . 28070 1 2 John Kirkpatrick . P. . . 28070 1 3 Teresa Carlomagno . . . . 28070 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28070 _Assembly.ID 1 _Assembly.Name cSH2 _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 13283.9213 _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 cSH2 1 $cSH2 A . yes native no no . . . 28070 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cSH2 _Entity.Sf_category entity _Entity.Sf_framecode cSH2 _Entity.Entry_ID 28070 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cSH2 _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 ; GPMADPTSERWFHGHLSGKE AEKLLTEKGKHGSFLVRESQ SHPGDFVLSVRTGDDKGESN DGKSKVTHVMIRCQELKYDV GGGERFDSLTDLVEHYKKNP MVETLGTVLQLKQPLNTTR ; _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 119 _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 13283.9213 _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 . 28070 1 2 . PRO . 28070 1 3 . MET . 28070 1 4 . ALA . 28070 1 5 . ASP . 28070 1 6 . PRO . 28070 1 7 . THR . 28070 1 8 . SER . 28070 1 9 . GLU . 28070 1 10 . ARG . 28070 1 11 . TRP . 28070 1 12 . PHE . 28070 1 13 . HIS . 28070 1 14 . GLY . 28070 1 15 . HIS . 28070 1 16 . LEU . 28070 1 17 . SER . 28070 1 18 . GLY . 28070 1 19 . LYS . 28070 1 20 . GLU . 28070 1 21 . ALA . 28070 1 22 . GLU . 28070 1 23 . LYS . 28070 1 24 . LEU . 28070 1 25 . LEU . 28070 1 26 . THR . 28070 1 27 . GLU . 28070 1 28 . LYS . 28070 1 29 . GLY . 28070 1 30 . LYS . 28070 1 31 . HIS . 28070 1 32 . GLY . 28070 1 33 . SER . 28070 1 34 . PHE . 28070 1 35 . LEU . 28070 1 36 . VAL . 28070 1 37 . ARG . 28070 1 38 . GLU . 28070 1 39 . SER . 28070 1 40 . GLN . 28070 1 41 . SER . 28070 1 42 . HIS . 28070 1 43 . PRO . 28070 1 44 . GLY . 28070 1 45 . ASP . 28070 1 46 . PHE . 28070 1 47 . VAL . 28070 1 48 . LEU . 28070 1 49 . SER . 28070 1 50 . VAL . 28070 1 51 . ARG . 28070 1 52 . THR . 28070 1 53 . GLY . 28070 1 54 . ASP . 28070 1 55 . ASP . 28070 1 56 . LYS . 28070 1 57 . GLY . 28070 1 58 . GLU . 28070 1 59 . SER . 28070 1 60 . ASN . 28070 1 61 . ASP . 28070 1 62 . GLY . 28070 1 63 . LYS . 28070 1 64 . SER . 28070 1 65 . LYS . 28070 1 66 . VAL . 28070 1 67 . THR . 28070 1 68 . HIS . 28070 1 69 . VAL . 28070 1 70 . MET . 28070 1 71 . ILE . 28070 1 72 . ARG . 28070 1 73 . CYS . 28070 1 74 . GLN . 28070 1 75 . GLU . 28070 1 76 . LEU . 28070 1 77 . LYS . 28070 1 78 . TYR . 28070 1 79 . ASP . 28070 1 80 . VAL . 28070 1 81 . GLY . 28070 1 82 . GLY . 28070 1 83 . GLY . 28070 1 84 . GLU . 28070 1 85 . ARG . 28070 1 86 . PHE . 28070 1 87 . ASP . 28070 1 88 . SER . 28070 1 89 . LEU . 28070 1 90 . THR . 28070 1 91 . ASP . 28070 1 92 . LEU . 28070 1 93 . VAL . 28070 1 94 . GLU . 28070 1 95 . HIS . 28070 1 96 . TYR . 28070 1 97 . LYS . 28070 1 98 . LYS . 28070 1 99 . ASN . 28070 1 100 . PRO . 28070 1 101 . MET . 28070 1 102 . VAL . 28070 1 103 . GLU . 28070 1 104 . THR . 28070 1 105 . LEU . 28070 1 106 . GLY . 28070 1 107 . THR . 28070 1 108 . VAL . 28070 1 109 . LEU . 28070 1 110 . GLN . 28070 1 111 . LEU . 28070 1 112 . LYS . 28070 1 113 . GLN . 28070 1 114 . PRO . 28070 1 115 . LEU . 28070 1 116 . ASN . 28070 1 117 . THR . 28070 1 118 . THR . 28070 1 119 . ARG . 28070 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 28070 1 . PRO 2 2 28070 1 . MET 3 3 28070 1 . ALA 4 4 28070 1 . ASP 5 5 28070 1 . PRO 6 6 28070 1 . THR 7 7 28070 1 . SER 8 8 28070 1 . GLU 9 9 28070 1 . ARG 10 10 28070 1 . TRP 11 11 28070 1 . PHE 12 12 28070 1 . HIS 13 13 28070 1 . GLY 14 14 28070 1 . HIS 15 15 28070 1 . LEU 16 16 28070 1 . SER 17 17 28070 1 . GLY 18 18 28070 1 . LYS 19 19 28070 1 . GLU 20 20 28070 1 . ALA 21 21 28070 1 . GLU 22 22 28070 1 . LYS 23 23 28070 1 . LEU 24 24 28070 1 . LEU 25 25 28070 1 . THR 26 26 28070 1 . GLU 27 27 28070 1 . LYS 28 28 28070 1 . GLY 29 29 28070 1 . LYS 30 30 28070 1 . HIS 31 31 28070 1 . GLY 32 32 28070 1 . SER 33 33 28070 1 . PHE 34 34 28070 1 . LEU 35 35 28070 1 . VAL 36 36 28070 1 . ARG 37 37 28070 1 . GLU 38 38 28070 1 . SER 39 39 28070 1 . GLN 40 40 28070 1 . SER 41 41 28070 1 . HIS 42 42 28070 1 . PRO 43 43 28070 1 . GLY 44 44 28070 1 . ASP 45 45 28070 1 . PHE 46 46 28070 1 . VAL 47 47 28070 1 . LEU 48 48 28070 1 . SER 49 49 28070 1 . VAL 50 50 28070 1 . ARG 51 51 28070 1 . THR 52 52 28070 1 . GLY 53 53 28070 1 . ASP 54 54 28070 1 . ASP 55 55 28070 1 . LYS 56 56 28070 1 . GLY 57 57 28070 1 . GLU 58 58 28070 1 . SER 59 59 28070 1 . ASN 60 60 28070 1 . ASP 61 61 28070 1 . GLY 62 62 28070 1 . LYS 63 63 28070 1 . SER 64 64 28070 1 . LYS 65 65 28070 1 . VAL 66 66 28070 1 . THR 67 67 28070 1 . HIS 68 68 28070 1 . VAL 69 69 28070 1 . MET 70 70 28070 1 . ILE 71 71 28070 1 . ARG 72 72 28070 1 . CYS 73 73 28070 1 . GLN 74 74 28070 1 . GLU 75 75 28070 1 . LEU 76 76 28070 1 . LYS 77 77 28070 1 . TYR 78 78 28070 1 . ASP 79 79 28070 1 . VAL 80 80 28070 1 . GLY 81 81 28070 1 . GLY 82 82 28070 1 . GLY 83 83 28070 1 . GLU 84 84 28070 1 . ARG 85 85 28070 1 . PHE 86 86 28070 1 . ASP 87 87 28070 1 . SER 88 88 28070 1 . LEU 89 89 28070 1 . THR 90 90 28070 1 . ASP 91 91 28070 1 . LEU 92 92 28070 1 . VAL 93 93 28070 1 . GLU 94 94 28070 1 . HIS 95 95 28070 1 . TYR 96 96 28070 1 . LYS 97 97 28070 1 . LYS 98 98 28070 1 . ASN 99 99 28070 1 . PRO 100 100 28070 1 . MET 101 101 28070 1 . VAL 102 102 28070 1 . GLU 103 103 28070 1 . THR 104 104 28070 1 . LEU 105 105 28070 1 . GLY 106 106 28070 1 . THR 107 107 28070 1 . VAL 108 108 28070 1 . LEU 109 109 28070 1 . GLN 110 110 28070 1 . LEU 111 111 28070 1 . LYS 112 112 28070 1 . GLN 113 113 28070 1 . PRO 114 114 28070 1 . LEU 115 115 28070 1 . ASN 116 116 28070 1 . THR 117 117 28070 1 . THR 118 118 28070 1 . ARG 119 119 28070 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 28070 _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 $cSH2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . ptpn11 . 28070 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 28070 _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 $cSH2 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli 'Tuner (DE3)' . . . . . pETM22 . . . 28070 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_cSH2_1 _Sample.Sf_category sample _Sample.Sf_framecode cSH2_1 _Sample.Entry_ID 28070 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 cSH2 '[U-13C; U-15N]' . . 1 $cSH2 . . 8.0 . . mM . . . . 28070 1 2 MES 'natural abundance' . . . . . . 100.0 . . mM . . . . 28070 1 3 NaCl 'natural abundance' . . . . . . 150.0 . . mM . . . . 28070 1 4 TCEP 'natural abundance' . . . . . . 3.0 . . mM . . . . 28070 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 28070 _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 28070 1 pH 6.800 . pH 28070 1 pressure 1.000 . atm 28070 1 temperature 298.000 . K 28070 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 28070 _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 28070 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking, chemical shift assignment' 28070 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 28070 _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' . . 28070 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data processing' 28070 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28070 _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' . . 28070 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data collection' 28070 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 28070 _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 28070 _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 . . . 28070 1 stop_ save_ save_TCI _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI _NMR_spectrometer_probe.Entry_ID 28070 _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 28070 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 28070 _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 'HN(CO)CACB (H[N[co[{CA|ca[C]}]]])' no . . . . . . . . . . 1 $cSH2_1 isotropic . . 1 $Standard . . . 1 $850 1 $TCI . . . . . . . . . . . . . . 28070 1 2 '3D HNCACB' no . . . . . . . . . . 1 $cSH2_1 isotropic . . 1 $Standard . . . 1 $850 1 $TCI . . . . . . . . . . . . . . 28070 1 3 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $cSH2_1 isotropic . . 1 $Standard . . . 1 $850 1 $TCI . . . . . . . . . . . . . . 28070 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 28070 _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 . . . . . 28070 1 H 1 HDO 'hydroxyl proton' . . . . ppm 4.78 internal indirect 1.000000000 . . . . . 28070 1 N 15 HDO 'hydroxyl proton' . . . . ppm 4.78 na indirect 0.101329118 . . . . . 28070 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 28070 _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 'HN(CO)CACB (H[N[co[{CA|ca[C]}]]])' 1 $cSH2_1 isotropic 28070 1 2 '3D HNCACB' 1 $cSH2_1 isotropic 28070 1 3 '2D 1H-15N HSQC/HMQC' 1 $cSH2_1 isotropic 28070 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 . . 28070 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 2 2 PRO CA C 13 63.246 . . 1 . . 433 . . 2 PRO CA . 28070 1 2 . 1 . 1 2 2 PRO CB C 13 32.347 . . 1 . . 434 . . 2 PRO CB . 28070 1 3 . 1 . 1 3 3 MET H H 1 8.541 0.002 . 1 . . 181 . . 3 MET H . 28070 1 4 . 1 . 1 3 3 MET CA C 13 55.466 0.003 . 1 . . 404 . . 3 MET CA . 28070 1 5 . 1 . 1 3 3 MET CB C 13 32.828 0.018 . 1 . . 403 . . 3 MET CB . 28070 1 6 . 1 . 1 3 3 MET N N 15 120.351 0.002 . 1 . . 182 . . 3 MET N . 28070 1 7 . 1 . 1 4 4 ALA H H 1 8.289 0.001 . 1 . . 195 . . 4 ALA H . 28070 1 8 . 1 . 1 4 4 ALA CA C 13 52.378 0.003 . 1 . . 402 . . 4 ALA CA . 28070 1 9 . 1 . 1 4 4 ALA CB C 13 19.366 0.0 . 1 . . 401 . . 4 ALA CB . 28070 1 10 . 1 . 1 4 4 ALA N N 15 125.456 0.006 . 1 . . 196 . . 4 ALA N . 28070 1 11 . 1 . 1 5 5 ASP H H 1 8.370 0.001 . 1 . . 33 . . 5 ASP H . 28070 1 12 . 1 . 1 5 5 ASP CA C 13 51.942 . . 1 . . 413 . . 5 ASP CA . 28070 1 13 . 1 . 1 5 5 ASP CB C 13 41.352 . . 1 . . 414 . . 5 ASP CB . 28070 1 14 . 1 . 1 5 5 ASP N N 15 121.596 0.007 . 1 . . 34 . . 5 ASP N . 28070 1 15 . 1 . 1 6 6 PRO CA C 13 63.981 . . 1 . . 435 . . 6 PRO CA . 28070 1 16 . 1 . 1 6 6 PRO CB C 13 31.587 . . 1 . . 436 . . 6 PRO CB . 28070 1 17 . 1 . 1 7 7 THR H H 1 7.642 0.001 . 1 . . 218 . . 7 THR H . 28070 1 18 . 1 . 1 7 7 THR CA C 13 62.958 0.006 . 1 . . 410 . . 7 THR CA . 28070 1 19 . 1 . 1 7 7 THR CB C 13 68.789 0.002 . 1 . . 409 . . 7 THR CB . 28070 1 20 . 1 . 1 7 7 THR N N 15 109.815 0.004 . 1 . . 217 . . 7 THR N . 28070 1 21 . 1 . 1 8 8 SER H H 1 7.881 0.001 . 1 . . 155 . . 8 SER H . 28070 1 22 . 1 . 1 8 8 SER CA C 13 58.593 0.0 . 1 . . 393 . . 8 SER CA . 28070 1 23 . 1 . 1 8 8 SER CB C 13 63.819 0.001 . 1 . . 394 . . 8 SER CB . 28070 1 24 . 1 . 1 8 8 SER N N 15 116.485 0.004 . 1 . . 156 . . 8 SER N . 28070 1 25 . 1 . 1 9 9 GLU H H 1 7.619 0.001 . 1 . . 183 . . 9 GLU H . 28070 1 26 . 1 . 1 9 9 GLU CA C 13 55.428 0.002 . 1 . . 396 . . 9 GLU CA . 28070 1 27 . 1 . 1 9 9 GLU CB C 13 28.061 0.002 . 1 . . 395 . . 9 GLU CB . 28070 1 28 . 1 . 1 9 9 GLU N N 15 121.920 0.007 . 1 . . 184 . . 9 GLU N . 28070 1 29 . 1 . 1 10 10 ARG H H 1 8.852 0.001 . 1 . . 167 . . 10 ARG H . 28070 1 30 . 1 . 1 10 10 ARG CA C 13 57.562 0.005 . 1 . . 397 . . 10 ARG CA . 28070 1 31 . 1 . 1 10 10 ARG CB C 13 29.734 0.0 . 1 . . 398 . . 10 ARG CB . 28070 1 32 . 1 . 1 10 10 ARG N N 15 120.362 0.005 . 1 . . 168 . . 10 ARG N . 28070 1 33 . 1 . 1 11 11 TRP H H 1 6.344 0.001 . 1 . . 129 . . 11 TRP H . 28070 1 34 . 1 . 1 11 11 TRP CA C 13 54.308 0.001 . 1 . . 392 . . 11 TRP CA . 28070 1 35 . 1 . 1 11 11 TRP CB C 13 29.697 0.029 . 1 . . 391 . . 11 TRP CB . 28070 1 36 . 1 . 1 11 11 TRP N N 15 109.408 0.004 . 1 . . 130 . . 11 TRP N . 28070 1 37 . 1 . 1 12 12 PHE H H 1 7.714 0.001 . 1 . . 67 . . 12 PHE H . 28070 1 38 . 1 . 1 12 12 PHE CA C 13 57.897 0.003 . 1 . . 357 . . 12 PHE CA . 28070 1 39 . 1 . 1 12 12 PHE CB C 13 39.379 0.005 . 1 . . 358 . . 12 PHE CB . 28070 1 40 . 1 . 1 12 12 PHE N N 15 124.003 0.007 . 1 . . 68 . . 12 PHE N . 28070 1 41 . 1 . 1 13 13 HIS H H 1 9.062 0.001 . 1 . . 141 . . 13 HIS H . 28070 1 42 . 1 . 1 13 13 HIS CA C 13 56.236 0.003 . 1 . . 359 . . 13 HIS CA . 28070 1 43 . 1 . 1 13 13 HIS CB C 13 33.494 0.003 . 1 . . 360 . . 13 HIS CB . 28070 1 44 . 1 . 1 13 13 HIS N N 15 126.294 0.003 . 1 . . 142 . . 13 HIS N . 28070 1 45 . 1 . 1 14 14 GLY H H 1 5.554 0.001 . 1 . . 85 . . 14 GLY H . 28070 1 46 . 1 . 1 14 14 GLY CA C 13 47.524 0.003 . 1 . . 361 . . 14 GLY CA . 28070 1 47 . 1 . 1 14 14 GLY N N 15 104.870 0.001 . 1 . . 86 . . 14 GLY N . 28070 1 48 . 1 . 1 15 15 HIS H H 1 8.789 0.002 . 1 . . 171 . . 15 HIS H . 28070 1 49 . 1 . 1 15 15 HIS CA C 13 56.380 0.002 . 1 . . 363 . . 15 HIS CA . 28070 1 50 . 1 . 1 15 15 HIS CB C 13 28.576 0.012 . 1 . . 362 . . 15 HIS CB . 28070 1 51 . 1 . 1 15 15 HIS N N 15 125.862 0.009 . 1 . . 172 . . 15 HIS N . 28070 1 52 . 1 . 1 16 16 LEU H H 1 7.526 0.001 . 1 . . 127 . . 16 LEU H . 28070 1 53 . 1 . 1 16 16 LEU CA C 13 54.771 0.002 . 1 . . 364 . . 16 LEU CA . 28070 1 54 . 1 . 1 16 16 LEU CB C 13 45.186 0.002 . 1 . . 365 . . 16 LEU CB . 28070 1 55 . 1 . 1 16 16 LEU N N 15 126.914 0.006 . 1 . . 128 . . 16 LEU N . 28070 1 56 . 1 . 1 17 17 SER H H 1 9.040 0.001 . 1 . . 83 . . 17 SER H . 28070 1 57 . 1 . 1 17 17 SER CA C 13 57.871 0.002 . 1 . . 367 . . 17 SER CA . 28070 1 58 . 1 . 1 17 17 SER CB C 13 65.174 0.007 . 1 . . 366 . . 17 SER CB . 28070 1 59 . 1 . 1 17 17 SER N N 15 123.687 0.006 . 1 . . 84 . . 17 SER N . 28070 1 60 . 1 . 1 18 18 GLY H H 1 8.792 0.001 . 1 . . 139 . . 18 GLY H . 28070 1 61 . 1 . 1 18 18 GLY CA C 13 47.890 0.004 . 1 . . 368 . . 18 GLY CA . 28070 1 62 . 1 . 1 18 18 GLY N N 15 109.970 0.003 . 1 . . 140 . . 18 GLY N . 28070 1 63 . 1 . 1 19 19 LYS H H 1 8.306 0.002 . 1 . . 179 . . 19 LYS H . 28070 1 64 . 1 . 1 19 19 LYS CA C 13 59.001 0.0 . 1 . . 370 . . 19 LYS CA . 28070 1 65 . 1 . 1 19 19 LYS CB C 13 32.311 0.002 . 1 . . 369 . . 19 LYS CB . 28070 1 66 . 1 . 1 19 19 LYS N N 15 120.747 0.008 . 1 . . 180 . . 19 LYS N . 28070 1 67 . 1 . 1 20 20 GLU H H 1 7.781 0.001 . 1 . . 5 . . 20 GLU H . 28070 1 68 . 1 . 1 20 20 GLU CA C 13 59.045 0.032 . 1 . . 252 . . 20 GLU CA . 28070 1 69 . 1 . 1 20 20 GLU CB C 13 29.786 0.005 . 1 . . 253 . . 20 GLU CB . 28070 1 70 . 1 . 1 20 20 GLU N N 15 120.106 0.003 . 1 . . 6 . . 20 GLU N . 28070 1 71 . 1 . 1 21 21 ALA H H 1 8.607 0.001 . 1 . . 193 . . 21 ALA H . 28070 1 72 . 1 . 1 21 21 ALA CA C 13 55.319 0.007 . 1 . . 254 . . 21 ALA CA . 28070 1 73 . 1 . 1 21 21 ALA CB C 13 18.433 0.003 . 1 . . 255 . . 21 ALA CB . 28070 1 74 . 1 . 1 21 21 ALA N N 15 121.904 0.004 . 1 . . 194 . . 21 ALA N . 28070 1 75 . 1 . 1 22 22 GLU H H 1 8.483 0.001 . 1 . . 189 . . 22 GLU H . 28070 1 76 . 1 . 1 22 22 GLU CA C 13 60.133 0.004 . 1 . . 257 . . 22 GLU CA . 28070 1 77 . 1 . 1 22 22 GLU CB C 13 28.751 0.003 . 1 . . 256 . . 22 GLU CB . 28070 1 78 . 1 . 1 22 22 GLU N N 15 116.395 0.003 . 1 . . 190 . . 22 GLU N . 28070 1 79 . 1 . 1 23 23 LYS H H 1 7.931 0.0 . 1 . . 125 . . 23 LYS H . 28070 1 80 . 1 . 1 23 23 LYS CA C 13 60.013 0.034 . 1 . . 258 . . 23 LYS CA . 28070 1 81 . 1 . 1 23 23 LYS CB C 13 32.595 0.006 . 1 . . 259 . . 23 LYS CB . 28070 1 82 . 1 . 1 23 23 LYS N N 15 122.727 0.002 . 1 . . 126 . . 23 LYS N . 28070 1 83 . 1 . 1 24 24 LEU H H 1 8.032 0.001 . 1 . . 71 . . 24 LEU H . 28070 1 84 . 1 . 1 24 24 LEU CA C 13 58.264 0.002 . 1 . . 261 . . 24 LEU CA . 28070 1 85 . 1 . 1 24 24 LEU CB C 13 42.810 0.003 . 1 . . 260 . . 24 LEU CB . 28070 1 86 . 1 . 1 24 24 LEU N N 15 119.012 0.005 . 1 . . 72 . . 24 LEU N . 28070 1 87 . 1 . 1 25 25 LEU H H 1 8.259 0.001 . 1 . . 3 . . 25 LEU H . 28070 1 88 . 1 . 1 25 25 LEU CA C 13 57.926 0.034 . 1 . . 240 . . 25 LEU CA . 28070 1 89 . 1 . 1 25 25 LEU CB C 13 42.634 0.017 . 1 . . 239 . . 25 LEU CB . 28070 1 90 . 1 . 1 25 25 LEU N N 15 116.267 0.003 . 1 . . 4 . . 25 LEU N . 28070 1 91 . 1 . 1 26 26 THR H H 1 8.190 0.001 . 1 . . 69 . . 26 THR H . 28070 1 92 . 1 . 1 26 26 THR CA C 13 66.479 0.002 . 1 . . 242 . . 26 THR CA . 28070 1 93 . 1 . 1 26 26 THR CB C 13 68.807 0.0 . 1 . . 241 . . 26 THR CB . 28070 1 94 . 1 . 1 26 26 THR N N 15 115.302 0.006 . 1 . . 70 . . 26 THR N . 28070 1 95 . 1 . 1 27 27 GLU H H 1 8.330 0.001 . 1 . . 41 . . 27 GLU H . 28070 1 96 . 1 . 1 27 27 GLU CA C 13 59.083 0.004 . 1 . . 244 . . 27 GLU CA . 28070 1 97 . 1 . 1 27 27 GLU CB C 13 30.626 0.002 . 1 . . 243 . . 27 GLU CB . 28070 1 98 . 1 . 1 27 27 GLU N N 15 119.338 0.004 . 1 . . 42 . . 27 GLU N . 28070 1 99 . 1 . 1 28 28 LYS H H 1 8.298 0.001 . 1 . . 215 . . 28 LYS H . 28070 1 100 . 1 . 1 28 28 LYS CA C 13 55.558 0.001 . 1 . . 246 . . 28 LYS CA . 28070 1 101 . 1 . 1 28 28 LYS CB C 13 34.393 0.002 . 1 . . 245 . . 28 LYS CB . 28070 1 102 . 1 . 1 28 28 LYS N N 15 113.687 0.008 . 1 . . 216 . . 28 LYS N . 28070 1 103 . 1 . 1 29 29 GLY H H 1 7.204 0.001 . 1 . . 53 . . 29 GLY H . 28070 1 104 . 1 . 1 29 29 GLY CA C 13 44.027 0.001 . 1 . . 247 . . 29 GLY CA . 28070 1 105 . 1 . 1 29 29 GLY N N 15 106.683 0.01 . 1 . . 54 . . 29 GLY N . 28070 1 106 . 1 . 1 30 30 LYS H H 1 8.495 0.0 . 1 . . 199 . . 30 LYS H . 28070 1 107 . 1 . 1 30 30 LYS CA C 13 54.027 0.007 . 1 . . 249 . . 30 LYS CA . 28070 1 108 . 1 . 1 30 30 LYS CB C 13 35.631 0.004 . 1 . . 248 . . 30 LYS CB . 28070 1 109 . 1 . 1 30 30 LYS N N 15 116.309 0.003 . 1 . . 200 . . 30 LYS N . 28070 1 110 . 1 . 1 31 31 HIS H H 1 9.042 0.002 . 1 . . 107 . . 31 HIS H . 28070 1 111 . 1 . 1 31 31 HIS CA C 13 60.571 0.002 . 1 . . 250 . . 31 HIS CA . 28070 1 112 . 1 . 1 31 31 HIS CB C 13 30.682 0.0 . 1 . . 251 . . 31 HIS CB . 28070 1 113 . 1 . 1 31 31 HIS N N 15 121.363 0.005 . 1 . . 108 . . 31 HIS N . 28070 1 114 . 1 . 1 32 32 GLY H H 1 8.730 0.001 . 1 . . 209 . . 32 GLY H . 28070 1 115 . 1 . 1 32 32 GLY CA C 13 45.309 0.007 . 1 . . 290 . . 32 GLY CA . 28070 1 116 . 1 . 1 32 32 GLY N N 15 116.242 0.005 . 1 . . 210 . . 32 GLY N . 28070 1 117 . 1 . 1 33 33 SER H H 1 8.813 0.001 . 1 . . 173 . . 33 SER H . 28070 1 118 . 1 . 1 33 33 SER CA C 13 60.305 0.004 . 1 . . 291 . . 33 SER CA . 28070 1 119 . 1 . 1 33 33 SER CB C 13 63.381 0.002 . 1 . . 292 . . 33 SER CB . 28070 1 120 . 1 . 1 33 33 SER N N 15 120.832 0.004 . 1 . . 174 . . 33 SER N . 28070 1 121 . 1 . 1 34 34 PHE H H 1 7.571 0.001 . 1 . . 165 . . 34 PHE H . 28070 1 122 . 1 . 1 34 34 PHE CA C 13 55.151 0.008 . 1 . . 294 . . 34 PHE CA . 28070 1 123 . 1 . 1 34 34 PHE CB C 13 44.592 0.01 . 1 . . 293 . . 34 PHE CB . 28070 1 124 . 1 . 1 34 34 PHE N N 15 116.467 0.009 . 1 . . 166 . . 34 PHE N . 28070 1 125 . 1 . 1 35 35 LEU H H 1 9.078 0.0 . 1 . . 95 . . 35 LEU H . 28070 1 126 . 1 . 1 35 35 LEU CA C 13 54.241 0.009 . 1 . . 296 . . 35 LEU CA . 28070 1 127 . 1 . 1 35 35 LEU CB C 13 44.673 0.073 . 1 . . 295 . . 35 LEU CB . 28070 1 128 . 1 . 1 35 35 LEU N N 15 114.980 0.002 . 1 . . 96 . . 35 LEU N . 28070 1 129 . 1 . 1 36 36 VAL H H 1 9.386 0.001 . 1 . . 201 . . 36 VAL H . 28070 1 130 . 1 . 1 36 36 VAL CA C 13 60.824 0.003 . 1 . . 297 . . 36 VAL CA . 28070 1 131 . 1 . 1 36 36 VAL CB C 13 34.719 0.007 . 1 . . 298 . . 36 VAL CB . 28070 1 132 . 1 . 1 36 36 VAL N N 15 120.282 0.006 . 1 . . 202 . . 36 VAL N . 28070 1 133 . 1 . 1 37 37 ARG H H 1 9.458 0.0 . 1 . . 75 . . 37 ARG H . 28070 1 134 . 1 . 1 37 37 ARG CA C 13 53.086 0.005 . 1 . . 299 . . 37 ARG CA . 28070 1 135 . 1 . 1 37 37 ARG CB C 13 33.980 0.003 . 1 . . 300 . . 37 ARG CB . 28070 1 136 . 1 . 1 37 37 ARG N N 15 123.717 0.004 . 1 . . 76 . . 37 ARG N . 28070 1 137 . 1 . 1 38 38 GLU H H 1 8.762 0.001 . 1 . . 147 . . 38 GLU H . 28070 1 138 . 1 . 1 38 38 GLU CA C 13 56.731 0.01 . 1 . . 302 . . 38 GLU CA . 28070 1 139 . 1 . 1 38 38 GLU CB C 13 31.155 0.003 . 1 . . 301 . . 38 GLU CB . 28070 1 140 . 1 . 1 38 38 GLU N N 15 121.281 0.005 . 1 . . 148 . . 38 GLU N . 28070 1 141 . 1 . 1 39 39 SER H H 1 8.044 0.001 . 1 . . 55 . . 39 SER H . 28070 1 142 . 1 . 1 39 39 SER CA C 13 57.925 . . 1 . . 416 . . 39 SER CA . 28070 1 143 . 1 . 1 39 39 SER CB C 13 63.460 . . 1 . . 415 . . 39 SER CB . 28070 1 144 . 1 . 1 39 39 SER N N 15 115.375 0.008 . 1 . . 56 . . 39 SER N . 28070 1 145 . 1 . 1 41 41 SER CA C 13 59.439 . . 1 . . 427 . . 41 SER CA . 28070 1 146 . 1 . 1 41 41 SER CB C 13 63.679 . . 1 . . 428 . . 41 SER CB . 28070 1 147 . 1 . 1 42 42 HIS H H 1 7.810 0.001 . 1 . . 169 . . 42 HIS H . 28070 1 148 . 1 . 1 42 42 HIS CA C 13 53.568 . . 1 . . 429 . . 42 HIS CA . 28070 1 149 . 1 . 1 42 42 HIS CB C 13 29.953 . . 1 . . 430 . . 42 HIS CB . 28070 1 150 . 1 . 1 42 42 HIS N N 15 122.121 0.007 . 1 . . 170 . . 42 HIS N . 28070 1 151 . 1 . 1 43 43 PRO CA C 13 64.129 . . 1 . . 437 . . 43 PRO CA . 28070 1 152 . 1 . 1 43 43 PRO CB C 13 31.584 . . 1 . . 438 . . 43 PRO CB . 28070 1 153 . 1 . 1 44 44 GLY H H 1 9.050 0.001 . 1 . . 87 . . 44 GLY H . 28070 1 154 . 1 . 1 44 44 GLY CA C 13 45.250 0.003 . 1 . . 412 . . 44 GLY CA . 28070 1 155 . 1 . 1 44 44 GLY N N 15 115.168 0.007 . 1 . . 88 . . 44 GLY N . 28070 1 156 . 1 . 1 45 45 ASP H H 1 7.785 0.001 . 1 . . 81 . . 45 ASP H . 28070 1 157 . 1 . 1 45 45 ASP CA C 13 53.325 0.002 . 1 . . 374 . . 45 ASP CA . 28070 1 158 . 1 . 1 45 45 ASP CB C 13 41.826 0.003 . 1 . . 375 . . 45 ASP CB . 28070 1 159 . 1 . 1 45 45 ASP N N 15 119.012 0.004 . 1 . . 82 . . 45 ASP N . 28070 1 160 . 1 . 1 46 46 PHE H H 1 9.187 0.001 . 1 . . 109 . . 46 PHE H . 28070 1 161 . 1 . 1 46 46 PHE CA C 13 57.169 0.0 . 1 . . 376 . . 46 PHE CA . 28070 1 162 . 1 . 1 46 46 PHE CB C 13 43.923 0.002 . 1 . . 377 . . 46 PHE CB . 28070 1 163 . 1 . 1 46 46 PHE N N 15 117.566 0.004 . 1 . . 110 . . 46 PHE N . 28070 1 164 . 1 . 1 47 47 VAL H H 1 9.586 0.001 . 1 . . 113 . . 47 VAL H . 28070 1 165 . 1 . 1 47 47 VAL CA C 13 61.537 0.002 . 1 . . 378 . . 47 VAL CA . 28070 1 166 . 1 . 1 47 47 VAL CB C 13 35.884 0.001 . 1 . . 379 . . 47 VAL CB . 28070 1 167 . 1 . 1 47 47 VAL N N 15 120.557 0.004 . 1 . . 114 . . 47 VAL N . 28070 1 168 . 1 . 1 48 48 LEU H H 1 9.479 0.0 . 1 . . 61 . . 48 LEU H . 28070 1 169 . 1 . 1 48 48 LEU CA C 13 53.361 0.0 . 1 . . 341 . . 48 LEU CA . 28070 1 170 . 1 . 1 48 48 LEU CB C 13 44.537 0.014 . 1 . . 342 . . 48 LEU CB . 28070 1 171 . 1 . 1 48 48 LEU N N 15 130.175 0.003 . 1 . . 62 . . 48 LEU N . 28070 1 172 . 1 . 1 49 49 SER H H 1 9.227 0.001 . 1 . . 211 . . 49 SER H . 28070 1 173 . 1 . 1 49 49 SER CA C 13 58.998 0.002 . 1 . . 344 . . 49 SER CA . 28070 1 174 . 1 . 1 49 49 SER CB C 13 65.010 0.0 . 1 . . 343 . . 49 SER CB . 28070 1 175 . 1 . 1 49 49 SER N N 15 125.255 0.006 . 1 . . 212 . . 49 SER N . 28070 1 176 . 1 . 1 50 50 VAL H H 1 8.883 0.001 . 1 . . 115 . . 50 VAL H . 28070 1 177 . 1 . 1 50 50 VAL CA C 13 59.827 0.002 . 1 . . 346 . . 50 VAL CA . 28070 1 178 . 1 . 1 50 50 VAL CB C 13 36.062 0.006 . 1 . . 345 . . 50 VAL CB . 28070 1 179 . 1 . 1 50 50 VAL N N 15 122.875 0.002 . 1 . . 116 . . 50 VAL N . 28070 1 180 . 1 . 1 51 51 ARG H H 1 9.070 0.001 . 1 . . 145 . . 51 ARG H . 28070 1 181 . 1 . 1 51 51 ARG CA C 13 55.085 0.002 . 1 . . 347 . . 51 ARG CA . 28070 1 182 . 1 . 1 51 51 ARG CB C 13 31.598 0.003 . 1 . . 348 . . 51 ARG CB . 28070 1 183 . 1 . 1 51 51 ARG N N 15 128.734 0.004 . 1 . . 146 . . 51 ARG N . 28070 1 184 . 1 . 1 52 52 THR H H 1 8.812 0.001 . 1 . . 177 . . 52 THR H . 28070 1 185 . 1 . 1 52 52 THR CA C 13 61.029 0.004 . 1 . . 418 . . 52 THR CA . 28070 1 186 . 1 . 1 52 52 THR CB C 13 70.252 0.025 . 1 . . 417 . . 52 THR CB . 28070 1 187 . 1 . 1 52 52 THR N N 15 121.924 0.008 . 1 . . 178 . . 52 THR N . 28070 1 188 . 1 . 1 53 53 GLY H H 1 9.752 0.003 . 1 . . 219 . . 53 GLY H . 28070 1 189 . 1 . 1 53 53 GLY CA C 13 45.098 0.014 . 1 . . 411 . . 53 GLY CA . 28070 1 190 . 1 . 1 53 53 GLY N N 15 112.735 0.01 . 1 . . 220 . . 53 GLY N . 28070 1 191 . 1 . 1 54 54 ASP H H 1 8.414 0.001 . 1 . . 213 . . 54 ASP H . 28070 1 192 . 1 . 1 54 54 ASP CA C 13 54.039 0.004 . 1 . . 407 . . 54 ASP CA . 28070 1 193 . 1 . 1 54 54 ASP CB C 13 42.314 0.003 . 1 . . 408 . . 54 ASP CB . 28070 1 194 . 1 . 1 54 54 ASP N N 15 120.638 0.004 . 1 . . 214 . . 54 ASP N . 28070 1 195 . 1 . 1 55 55 ASP H H 1 8.559 0.001 . 1 . . 197 . . 55 ASP H . 28070 1 196 . 1 . 1 55 55 ASP CA C 13 54.964 0.002 . 1 . . 405 . . 55 ASP CA . 28070 1 197 . 1 . 1 55 55 ASP CB C 13 41.117 0.0 . 1 . . 406 . . 55 ASP CB . 28070 1 198 . 1 . 1 55 55 ASP N N 15 120.665 0.005 . 1 . . 198 . . 55 ASP N . 28070 1 199 . 1 . 1 56 56 LYS H H 1 8.370 0.001 . 1 . . 175 . . 56 LYS H . 28070 1 200 . 1 . 1 56 56 LYS CA C 13 56.362 0.003 . 1 . . 400 . . 56 LYS CA . 28070 1 201 . 1 . 1 56 56 LYS CB C 13 32.722 0.001 . 1 . . 399 . . 56 LYS CB . 28070 1 202 . 1 . 1 56 56 LYS N N 15 120.380 0.002 . 1 . . 176 . . 56 LYS N . 28070 1 203 . 1 . 1 57 57 GLY H H 1 8.300 0.001 . 1 . . 73 . . 57 GLY H . 28070 1 204 . 1 . 1 57 57 GLY CA C 13 45.566 0.002 . 1 . . 371 . . 57 GLY CA . 28070 1 205 . 1 . 1 57 57 GLY N N 15 109.310 0.002 . 1 . . 74 . . 57 GLY N . 28070 1 206 . 1 . 1 58 58 GLU H H 1 8.479 0.002 . 1 . . 207 . . 58 GLU H . 28070 1 207 . 1 . 1 58 58 GLU CA C 13 56.850 0.003 . 1 . . 372 . . 58 GLU CA . 28070 1 208 . 1 . 1 58 58 GLU CB C 13 30.256 0.001 . 1 . . 373 . . 58 GLU CB . 28070 1 209 . 1 . 1 58 58 GLU N N 15 120.656 0.006 . 1 . . 208 . . 58 GLU N . 28070 1 210 . 1 . 1 59 59 SER H H 1 8.403 0.001 . 1 . . 29 . . 59 SER H . 28070 1 211 . 1 . 1 59 59 SER CA C 13 58.433 . . 1 . . 420 . . 59 SER CA . 28070 1 212 . 1 . 1 59 59 SER CB C 13 63.887 . . 1 . . 419 . . 59 SER CB . 28070 1 213 . 1 . 1 59 59 SER N N 15 115.849 0.004 . 1 . . 30 . . 59 SER N . 28070 1 214 . 1 . 1 60 60 ASN CA C 13 53.719 . . 1 . . 431 . . 60 ASN CA . 28070 1 215 . 1 . 1 60 60 ASN CB C 13 38.738 . . 1 . . 432 . . 60 ASN CB . 28070 1 216 . 1 . 1 61 61 ASP H H 1 8.260 0.001 . 1 . . 57 . . 61 ASP H . 28070 1 217 . 1 . 1 61 61 ASP CA C 13 54.507 0.0 . 1 . . 323 . . 61 ASP CA . 28070 1 218 . 1 . 1 61 61 ASP CB C 13 41.016 0.0 . 1 . . 322 . . 61 ASP CB . 28070 1 219 . 1 . 1 61 61 ASP N N 15 119.302 0.001 . 1 . . 58 . . 61 ASP N . 28070 1 220 . 1 . 1 62 62 GLY H H 1 8.310 0.001 . 1 . . 13 . . 62 GLY H . 28070 1 221 . 1 . 1 62 62 GLY CA C 13 45.690 0.003 . 1 . . 324 . . 62 GLY CA . 28070 1 222 . 1 . 1 62 62 GLY N N 15 108.654 0.004 . 1 . . 14 . . 62 GLY N . 28070 1 223 . 1 . 1 63 63 LYS H H 1 8.003 0.001 . 1 . . 157 . . 63 LYS H . 28070 1 224 . 1 . 1 63 63 LYS CA C 13 56.099 0.002 . 1 . . 326 . . 63 LYS CA . 28070 1 225 . 1 . 1 63 63 LYS CB C 13 33.240 0.002 . 1 . . 325 . . 63 LYS CB . 28070 1 226 . 1 . 1 63 63 LYS N N 15 120.434 0.006 . 1 . . 158 . . 63 LYS N . 28070 1 227 . 1 . 1 64 64 SER H H 1 8.329 0.001 . 1 . . 133 . . 64 SER H . 28070 1 228 . 1 . 1 64 64 SER CA C 13 58.445 0.001 . 1 . . 327 . . 64 SER CA . 28070 1 229 . 1 . 1 64 64 SER CB C 13 64.151 0.002 . 1 . . 328 . . 64 SER CB . 28070 1 230 . 1 . 1 64 64 SER N N 15 117.062 0.005 . 1 . . 134 . . 64 SER N . 28070 1 231 . 1 . 1 65 65 LYS H H 1 8.668 0.001 . 1 . . 99 . . 65 LYS H . 28070 1 232 . 1 . 1 65 65 LYS CA C 13 56.128 0.0 . 1 . . 329 . . 65 LYS CA . 28070 1 233 . 1 . 1 65 65 LYS CB C 13 34.326 0.001 . 1 . . 330 . . 65 LYS CB . 28070 1 234 . 1 . 1 65 65 LYS N N 15 123.018 0.008 . 1 . . 100 . . 65 LYS N . 28070 1 235 . 1 . 1 66 66 VAL H H 1 8.128 0.001 . 1 . . 143 . . 66 VAL H . 28070 1 236 . 1 . 1 66 66 VAL CA C 13 60.645 0.0 . 1 . . 332 . . 66 VAL CA . 28070 1 237 . 1 . 1 66 66 VAL CB C 13 34.712 0.043 . 1 . . 331 . . 66 VAL CB . 28070 1 238 . 1 . 1 66 66 VAL N N 15 121.263 0.005 . 1 . . 144 . . 66 VAL N . 28070 1 239 . 1 . 1 67 67 THR H H 1 8.823 0.001 . 1 . . 59 . . 67 THR H . 28070 1 240 . 1 . 1 67 67 THR CA C 13 61.567 0.0 . 1 . . 334 . . 67 THR CA . 28070 1 241 . 1 . 1 67 67 THR CB C 13 70.668 0.003 . 1 . . 333 . . 67 THR CB . 28070 1 242 . 1 . 1 67 67 THR N N 15 124.453 0.004 . 1 . . 60 . . 67 THR N . 28070 1 243 . 1 . 1 68 68 HIS H H 1 8.759 0.001 . 1 . . 151 . . 68 HIS H . 28070 1 244 . 1 . 1 68 68 HIS CA C 13 54.592 0.001 . 1 . . 335 . . 68 HIS CA . 28070 1 245 . 1 . 1 68 68 HIS CB C 13 31.730 0.001 . 1 . . 336 . . 68 HIS CB . 28070 1 246 . 1 . 1 68 68 HIS N N 15 126.279 0.004 . 1 . . 152 . . 68 HIS N . 28070 1 247 . 1 . 1 69 69 VAL H H 1 9.734 0.001 . 1 . . 105 . . 69 VAL H . 28070 1 248 . 1 . 1 69 69 VAL CA C 13 61.540 0.002 . 1 . . 337 . . 69 VAL CA . 28070 1 249 . 1 . 1 69 69 VAL CB C 13 34.010 0.01 . 1 . . 338 . . 69 VAL CB . 28070 1 250 . 1 . 1 69 69 VAL N N 15 127.337 0.005 . 1 . . 106 . . 69 VAL N . 28070 1 251 . 1 . 1 70 70 MET H H 1 8.815 0.001 . 1 . . 117 . . 70 MET H . 28070 1 252 . 1 . 1 70 70 MET CA C 13 56.563 0.0 . 1 . . 340 . . 70 MET CA . 28070 1 253 . 1 . 1 70 70 MET CB C 13 31.961 0.003 . 1 . . 339 . . 70 MET CB . 28070 1 254 . 1 . 1 70 70 MET N N 15 127.256 0.003 . 1 . . 118 . . 70 MET N . 28070 1 255 . 1 . 1 71 71 ILE H H 1 8.772 0.001 . 1 . . 9 . . 71 ILE H . 28070 1 256 . 1 . 1 71 71 ILE CA C 13 60.061 0.008 . 1 . . 271 . . 71 ILE CA . 28070 1 257 . 1 . 1 71 71 ILE CB C 13 39.307 0.005 . 1 . . 270 . . 71 ILE CB . 28070 1 258 . 1 . 1 71 71 ILE N N 15 125.029 0.003 . 1 . . 10 . . 71 ILE N . 28070 1 259 . 1 . 1 72 72 ARG H H 1 8.811 0.001 . 1 . . 185 . . 72 ARG H . 28070 1 260 . 1 . 1 72 72 ARG CA C 13 55.399 0.006 . 1 . . 273 . . 72 ARG CA . 28070 1 261 . 1 . 1 72 72 ARG CB C 13 31.832 0.008 . 1 . . 272 . . 72 ARG CB . 28070 1 262 . 1 . 1 72 72 ARG N N 15 128.330 0.006 . 1 . . 186 . . 72 ARG N . 28070 1 263 . 1 . 1 73 73 CYS H H 1 8.796 0.001 . 1 . . 35 . . 73 CYS H . 28070 1 264 . 1 . 1 73 73 CYS CA C 13 57.168 0.003 . 1 . . 274 . . 73 CYS CA . 28070 1 265 . 1 . 1 73 73 CYS CB C 13 28.376 0.004 . 1 . . 275 . . 73 CYS CB . 28070 1 266 . 1 . 1 73 73 CYS N N 15 124.727 0.007 . 1 . . 36 . . 73 CYS N . 28070 1 267 . 1 . 1 74 74 GLN H H 1 8.767 0.001 . 1 . . 11 . . 74 GLN H . 28070 1 268 . 1 . 1 74 74 GLN CA C 13 55.105 0.008 . 1 . . 276 . . 74 GLN CA . 28070 1 269 . 1 . 1 74 74 GLN CB C 13 31.501 0.005 . 1 . . 277 . . 74 GLN CB . 28070 1 270 . 1 . 1 74 74 GLN N N 15 128.152 0.009 . 1 . . 12 . . 74 GLN N . 28070 1 271 . 1 . 1 75 75 GLU H H 1 9.357 0.001 . 1 . . 205 . . 75 GLU H . 28070 1 272 . 1 . 1 75 75 GLU CA C 13 57.396 0.005 . 1 . . 279 . . 75 GLU CA . 28070 1 273 . 1 . 1 75 75 GLU CB C 13 27.576 0.003 . 1 . . 278 . . 75 GLU CB . 28070 1 274 . 1 . 1 75 75 GLU N N 15 125.378 0.009 . 1 . . 206 . . 75 GLU N . 28070 1 275 . 1 . 1 76 76 LEU H H 1 8.354 0.001 . 1 . . 111 . . 76 LEU H . 28070 1 276 . 1 . 1 76 76 LEU CA C 13 56.729 0.014 . 1 . . 280 . . 76 LEU CA . 28070 1 277 . 1 . 1 76 76 LEU CB C 13 39.446 0.003 . 1 . . 281 . . 76 LEU CB . 28070 1 278 . 1 . 1 76 76 LEU N N 15 108.974 0.003 . 1 . . 112 . . 76 LEU N . 28070 1 279 . 1 . 1 77 77 LYS H H 1 7.562 0.001 . 1 . . 43 . . 77 LYS H . 28070 1 280 . 1 . 1 77 77 LYS CA C 13 53.994 0.006 . 1 . . 283 . . 77 LYS CA . 28070 1 281 . 1 . 1 77 77 LYS CB C 13 36.257 0.001 . 1 . . 282 . . 77 LYS CB . 28070 1 282 . 1 . 1 77 77 LYS N N 15 118.038 0.007 . 1 . . 44 . . 77 LYS N . 28070 1 283 . 1 . 1 78 78 TYR H H 1 9.434 0.001 . 1 . . 191 . . 78 TYR H . 28070 1 284 . 1 . 1 78 78 TYR CA C 13 57.134 0.002 . 1 . . 284 . . 78 TYR CA . 28070 1 285 . 1 . 1 78 78 TYR CB C 13 42.021 0.004 . 1 . . 285 . . 78 TYR CB . 28070 1 286 . 1 . 1 78 78 TYR N N 15 120.327 0.007 . 1 . . 192 . . 78 TYR N . 28070 1 287 . 1 . 1 79 79 ASP H H 1 9.227 0.001 . 1 . . 49 . . 79 ASP H . 28070 1 288 . 1 . 1 79 79 ASP CA C 13 54.290 0.004 . 1 . . 287 . . 79 ASP CA . 28070 1 289 . 1 . 1 79 79 ASP CB C 13 45.683 0.0 . 1 . . 286 . . 79 ASP CB . 28070 1 290 . 1 . 1 79 79 ASP N N 15 119.317 0.004 . 1 . . 50 . . 79 ASP N . 28070 1 291 . 1 . 1 80 80 VAL H H 1 8.655 0.001 . 1 . . 79 . . 80 VAL H . 28070 1 292 . 1 . 1 80 80 VAL CA C 13 60.191 0.0 . 1 . . 289 . . 80 VAL CA . 28070 1 293 . 1 . 1 80 80 VAL CB C 13 31.417 0.005 . 1 . . 288 . . 80 VAL CB . 28070 1 294 . 1 . 1 80 80 VAL N N 15 113.064 0.005 . 1 . . 80 . . 80 VAL N . 28070 1 295 . 1 . 1 81 81 GLY H H 1 9.476 0.001 . 1 . . 135 . . 81 GLY H . 28070 1 296 . 1 . 1 81 81 GLY CA C 13 45.663 0.005 . 1 . . 317 . . 81 GLY CA . 28070 1 297 . 1 . 1 81 81 GLY N N 15 112.807 0.009 . 1 . . 136 . . 81 GLY N . 28070 1 298 . 1 . 1 82 82 GLY H H 1 8.114 0.001 . 1 . . 45 . . 82 GLY H . 28070 1 299 . 1 . 1 82 82 GLY CA C 13 44.760 0.008 . 1 . . 315 . . 82 GLY CA . 28070 1 300 . 1 . 1 82 82 GLY N N 15 107.695 0.001 . 1 . . 46 . . 82 GLY N . 28070 1 301 . 1 . 1 83 83 GLY H H 1 8.522 0.001 . 1 . . 27 . . 83 GLY H . 28070 1 302 . 1 . 1 83 83 GLY CA C 13 45.260 0.003 . 1 . . 316 . . 83 GLY CA . 28070 1 303 . 1 . 1 83 83 GLY N N 15 108.379 0.008 . 1 . . 28 . . 83 GLY N . 28070 1 304 . 1 . 1 84 84 GLU H H 1 8.016 0.002 . 1 . . 17 . . 84 GLU H . 28070 1 305 . 1 . 1 84 84 GLU CA C 13 56.476 0.007 . 1 . . 303 . . 84 GLU CA . 28070 1 306 . 1 . 1 84 84 GLU CB C 13 30.328 0.003 . 1 . . 304 . . 84 GLU CB . 28070 1 307 . 1 . 1 84 84 GLU N N 15 120.729 0.005 . 1 . . 18 . . 84 GLU N . 28070 1 308 . 1 . 1 85 85 ARG H H 1 7.890 0.001 . 1 . . 31 . . 85 ARG H . 28070 1 309 . 1 . 1 85 85 ARG CA C 13 54.373 0.002 . 1 . . 305 . . 85 ARG CA . 28070 1 310 . 1 . 1 85 85 ARG CB C 13 33.028 0.002 . 1 . . 306 . . 85 ARG CB . 28070 1 311 . 1 . 1 85 85 ARG N N 15 119.552 0.004 . 1 . . 32 . . 85 ARG N . 28070 1 312 . 1 . 1 86 86 PHE H H 1 9.416 0.001 . 1 . . 23 . . 86 PHE H . 28070 1 313 . 1 . 1 86 86 PHE CA C 13 57.616 0.003 . 1 . . 308 . . 86 PHE CA . 28070 1 314 . 1 . 1 86 86 PHE CB C 13 43.939 0.006 . 1 . . 307 . . 86 PHE CB . 28070 1 315 . 1 . 1 86 86 PHE N N 15 119.539 0.006 . 1 . . 24 . . 86 PHE N . 28070 1 316 . 1 . 1 87 87 ASP H H 1 10.021 0.001 . 1 . . 163 . . 87 ASP H . 28070 1 317 . 1 . 1 87 87 ASP CA C 13 56.193 0.003 . 1 . . 310 . . 87 ASP CA . 28070 1 318 . 1 . 1 87 87 ASP CB C 13 41.782 0.007 . 1 . . 309 . . 87 ASP CB . 28070 1 319 . 1 . 1 87 87 ASP N N 15 120.877 0.006 . 1 . . 164 . . 87 ASP N . 28070 1 320 . 1 . 1 88 88 SER H H 1 7.604 0.001 . 1 . . 21 . . 88 SER H . 28070 1 321 . 1 . 1 88 88 SER CA C 13 56.440 0.004 . 1 . . 312 . . 88 SER CA . 28070 1 322 . 1 . 1 88 88 SER CB C 13 66.673 0.0 . 1 . . 311 . . 88 SER CB . 28070 1 323 . 1 . 1 88 88 SER N N 15 108.554 0.003 . 1 . . 22 . . 88 SER N . 28070 1 324 . 1 . 1 89 89 LEU H H 1 8.771 0.001 . 1 . . 159 . . 89 LEU H . 28070 1 325 . 1 . 1 89 89 LEU CA C 13 57.153 0.004 . 1 . . 313 . . 89 LEU CA . 28070 1 326 . 1 . 1 89 89 LEU CB C 13 42.166 0.01 . 1 . . 314 . . 89 LEU CB . 28070 1 327 . 1 . 1 89 89 LEU N N 15 122.193 0.004 . 1 . . 160 . . 89 LEU N . 28070 1 328 . 1 . 1 90 90 THR H H 1 7.980 0.001 . 1 . . 1 . . 90 THR H . 28070 1 329 . 1 . 1 90 90 THR CA C 13 67.141 0.011 . 1 . . 222 . . 90 THR CA . 28070 1 330 . 1 . 1 90 90 THR CB C 13 68.725 0.009 . 1 . . 221 . . 90 THR CB . 28070 1 331 . 1 . 1 90 90 THR N N 15 114.637 0.008 . 1 . . 2 . . 90 THR N . 28070 1 332 . 1 . 1 91 91 ASP H H 1 7.781 0.001 . 1 . . 153 . . 91 ASP H . 28070 1 333 . 1 . 1 91 91 ASP CA C 13 57.342 0.001 . 1 . . 224 . . 91 ASP CA . 28070 1 334 . 1 . 1 91 91 ASP CB C 13 40.676 0.003 . 1 . . 223 . . 91 ASP CB . 28070 1 335 . 1 . 1 91 91 ASP N N 15 121.044 0.006 . 1 . . 154 . . 91 ASP N . 28070 1 336 . 1 . 1 92 92 LEU H H 1 6.998 0.001 . 1 . . 137 . . 92 LEU H . 28070 1 337 . 1 . 1 92 92 LEU CA C 13 58.975 0.003 . 1 . . 225 . . 92 LEU CA . 28070 1 338 . 1 . 1 92 92 LEU CB C 13 42.156 0.003 . 1 . . 226 . . 92 LEU CB . 28070 1 339 . 1 . 1 92 92 LEU N N 15 122.590 0.009 . 1 . . 138 . . 92 LEU N . 28070 1 340 . 1 . 1 93 93 VAL H H 1 7.996 0.001 . 1 . . 15 . . 93 VAL H . 28070 1 341 . 1 . 1 93 93 VAL CA C 13 67.177 0.001 . 1 . . 227 . . 93 VAL CA . 28070 1 342 . 1 . 1 93 93 VAL CB C 13 31.433 0.006 . 1 . . 228 . . 93 VAL CB . 28070 1 343 . 1 . 1 93 93 VAL N N 15 120.031 0.009 . 1 . . 16 . . 93 VAL N . 28070 1 344 . 1 . 1 94 94 GLU H H 1 8.281 0.002 . 1 . . 39 . . 94 GLU H . 28070 1 345 . 1 . 1 94 94 GLU CA C 13 59.002 0.001 . 1 . . 230 . . 94 GLU CA . 28070 1 346 . 1 . 1 94 94 GLU CB C 13 29.053 0.003 . 1 . . 229 . . 94 GLU CB . 28070 1 347 . 1 . 1 94 94 GLU N N 15 115.846 0.004 . 1 . . 40 . . 94 GLU N . 28070 1 348 . 1 . 1 95 95 HIS H H 1 7.738 0.001 . 1 . . 89 . . 95 HIS H . 28070 1 349 . 1 . 1 95 95 HIS CA C 13 60.875 0.001 . 1 . . 231 . . 95 HIS CA . 28070 1 350 . 1 . 1 95 95 HIS CB C 13 31.280 0.002 . 1 . . 232 . . 95 HIS CB . 28070 1 351 . 1 . 1 95 95 HIS N N 15 118.826 0.009 . 1 . . 90 . . 95 HIS N . 28070 1 352 . 1 . 1 96 96 TYR H H 1 7.744 0.001 . 1 . . 121 . . 96 TYR H . 28070 1 353 . 1 . 1 96 96 TYR CA C 13 61.191 0.023 . 1 . . 233 . . 96 TYR CA . 28070 1 354 . 1 . 1 96 96 TYR CB C 13 36.964 0.002 . 1 . . 234 . . 96 TYR CB . 28070 1 355 . 1 . 1 96 96 TYR N N 15 117.276 0.004 . 1 . . 122 . . 96 TYR N . 28070 1 356 . 1 . 1 97 97 LYS H H 1 7.756 0.001 . 1 . . 65 . . 97 LYS H . 28070 1 357 . 1 . 1 97 97 LYS CA C 13 58.809 0.002 . 1 . . 236 . . 97 LYS CA . 28070 1 358 . 1 . 1 97 97 LYS CB C 13 33.204 0.002 . 1 . . 235 . . 97 LYS CB . 28070 1 359 . 1 . 1 97 97 LYS N N 15 119.141 0.006 . 1 . . 66 . . 97 LYS N . 28070 1 360 . 1 . 1 98 98 LYS H H 1 7.000 0.001 . 1 . . 25 . . 98 LYS H . 28070 1 361 . 1 . 1 98 98 LYS CA C 13 56.608 0.007 . 1 . . 238 . . 98 LYS CA . 28070 1 362 . 1 . 1 98 98 LYS CB C 13 34.412 0.003 . 1 . . 237 . . 98 LYS CB . 28070 1 363 . 1 . 1 98 98 LYS N N 15 116.153 0.004 . 1 . . 26 . . 98 LYS N . 28070 1 364 . 1 . 1 99 99 ASN H H 1 7.624 0.0 . 1 . . 97 . . 99 ASN H . 28070 1 365 . 1 . 1 99 99 ASN CA C 13 50.638 . . 1 . . 421 . . 99 ASN CA . 28070 1 366 . 1 . 1 99 99 ASN CB C 13 40.902 . . 1 . . 422 . . 99 ASN CB . 28070 1 367 . 1 . 1 99 99 ASN N N 15 118.341 0.004 . 1 . . 98 . . 99 ASN N . 28070 1 368 . 1 . 1 100 100 PRO CA C 13 62.932 . . 1 . . 439 . . 100 PRO CA . 28070 1 369 . 1 . 1 100 100 PRO CB C 13 32.544 . . 1 . . 440 . . 100 PRO CB . 28070 1 370 . 1 . 1 101 101 MET H H 1 8.713 0.001 . 1 . . 119 . . 101 MET H . 28070 1 371 . 1 . 1 101 101 MET CA C 13 55.231 0.002 . 1 . . 389 . . 101 MET CA . 28070 1 372 . 1 . 1 101 101 MET CB C 13 35.062 0.001 . 1 . . 390 . . 101 MET CB . 28070 1 373 . 1 . 1 101 101 MET N N 15 121.307 0.004 . 1 . . 120 . . 101 MET N . 28070 1 374 . 1 . 1 102 102 VAL H H 1 8.249 0.001 . 1 . . 91 . . 102 VAL H . 28070 1 375 . 1 . 1 102 102 VAL CA C 13 62.069 0.0 . 1 . . 380 . . 102 VAL CA . 28070 1 376 . 1 . 1 102 102 VAL CB C 13 32.663 0.002 . 1 . . 381 . . 102 VAL CB . 28070 1 377 . 1 . 1 102 102 VAL N N 15 123.194 0.007 . 1 . . 92 . . 102 VAL N . 28070 1 378 . 1 . 1 103 103 GLU H H 1 8.696 0.002 . 1 . . 161 . . 103 GLU H . 28070 1 379 . 1 . 1 103 103 GLU CA C 13 56.676 0.009 . 1 . . 383 . . 103 GLU CA . 28070 1 380 . 1 . 1 103 103 GLU CB C 13 30.612 0.003 . 1 . . 382 . . 103 GLU CB . 28070 1 381 . 1 . 1 103 103 GLU N N 15 126.174 0.004 . 1 . . 162 . . 103 GLU N . 28070 1 382 . 1 . 1 104 104 THR H H 1 8.298 0.002 . 1 . . 101 . . 104 THR H . 28070 1 383 . 1 . 1 104 104 THR CA C 13 64.454 0.001 . 1 . . 385 . . 104 THR CA . 28070 1 384 . 1 . 1 104 104 THR CB C 13 69.504 0.004 . 1 . . 384 . . 104 THR CB . 28070 1 385 . 1 . 1 104 104 THR N N 15 115.772 0.015 . 1 . . 102 . . 104 THR N . 28070 1 386 . 1 . 1 105 105 LEU H H 1 8.356 0.003 . 1 . . 123 . . 105 LEU H . 28070 1 387 . 1 . 1 105 105 LEU CA C 13 55.899 0.003 . 1 . . 386 . . 105 LEU CA . 28070 1 388 . 1 . 1 105 105 LEU CB C 13 41.184 0.006 . 1 . . 387 . . 105 LEU CB . 28070 1 389 . 1 . 1 105 105 LEU N N 15 120.589 0.01 . 1 . . 124 . . 105 LEU N . 28070 1 390 . 1 . 1 106 106 GLY H H 1 8.308 0.001 . 1 . . 37 . . 106 GLY H . 28070 1 391 . 1 . 1 106 106 GLY CA C 13 45.558 0.002 . 1 . . 388 . . 106 GLY CA . 28070 1 392 . 1 . 1 106 106 GLY N N 15 107.918 0.003 . 1 . . 38 . . 106 GLY N . 28070 1 393 . 1 . 1 107 107 THR H H 1 7.848 0.001 . 1 . . 63 . . 107 THR H . 28070 1 394 . 1 . 1 107 107 THR CA C 13 62.079 0.0 . 1 . . 349 . . 107 THR CA . 28070 1 395 . 1 . 1 107 107 THR CB C 13 69.913 0.0 . 1 . . 350 . . 107 THR CB . 28070 1 396 . 1 . 1 107 107 THR N N 15 115.365 0.003 . 1 . . 64 . . 107 THR N . 28070 1 397 . 1 . 1 108 108 VAL H H 1 8.369 0.001 . 1 . . 103 . . 108 VAL H . 28070 1 398 . 1 . 1 108 108 VAL CA C 13 61.820 0.033 . 1 . . 352 . . 108 VAL CA . 28070 1 399 . 1 . 1 108 108 VAL CB C 13 33.131 0.005 . 1 . . 351 . . 108 VAL CB . 28070 1 400 . 1 . 1 108 108 VAL N N 15 123.018 0.007 . 1 . . 104 . . 108 VAL N . 28070 1 401 . 1 . 1 109 109 LEU H H 1 8.917 0.001 . 1 . . 131 . . 109 LEU H . 28070 1 402 . 1 . 1 109 109 LEU CA C 13 53.824 0.004 . 1 . . 354 . . 109 LEU CA . 28070 1 403 . 1 . 1 109 109 LEU CB C 13 43.739 0.003 . 1 . . 353 . . 109 LEU CB . 28070 1 404 . 1 . 1 109 109 LEU N N 15 128.092 0.002 . 1 . . 132 . . 109 LEU N . 28070 1 405 . 1 . 1 110 110 GLN H H 1 7.979 0.001 . 1 . . 149 . . 110 GLN H . 28070 1 406 . 1 . 1 110 110 GLN CA C 13 54.671 0.003 . 1 . . 356 . . 110 GLN CA . 28070 1 407 . 1 . 1 110 110 GLN CB C 13 31.110 0.003 . 1 . . 355 . . 110 GLN CB . 28070 1 408 . 1 . 1 110 110 GLN N N 15 122.393 0.005 . 1 . . 150 . . 110 GLN N . 28070 1 409 . 1 . 1 111 111 LEU H H 1 8.463 0.002 . 1 . . 51 . . 111 LEU H . 28070 1 410 . 1 . 1 111 111 LEU CA C 13 54.759 0.069 . 1 . . 318 . . 111 LEU CA . 28070 1 411 . 1 . 1 111 111 LEU CB C 13 40.439 0.003 . 1 . . 319 . . 111 LEU CB . 28070 1 412 . 1 . 1 111 111 LEU N N 15 124.557 0.007 . 1 . . 52 . . 111 LEU N . 28070 1 413 . 1 . 1 112 112 LYS H H 1 9.119 0.001 . 1 . . 203 . . 112 LYS H . 28070 1 414 . 1 . 1 112 112 LYS CA C 13 57.113 0.002 . 1 . . 320 . . 112 LYS CA . 28070 1 415 . 1 . 1 112 112 LYS CB C 13 33.290 0.003 . 1 . . 321 . . 112 LYS CB . 28070 1 416 . 1 . 1 112 112 LYS N N 15 121.881 0.003 . 1 . . 204 . . 112 LYS N . 28070 1 417 . 1 . 1 113 113 GLN H H 1 7.543 0.001 . 1 . . 47 . . 113 GLN H . 28070 1 418 . 1 . 1 113 113 GLN CA C 13 53.349 . . 1 . . 423 . . 113 GLN CA . 28070 1 419 . 1 . 1 113 113 GLN CB C 13 29.207 . . 1 . . 424 . . 113 GLN CB . 28070 1 420 . 1 . 1 113 113 GLN N N 15 115.813 0.006 . 1 . . 48 . . 113 GLN N . 28070 1 421 . 1 . 1 114 114 PRO CA C 13 61.619 . . 1 . . 441 . . 114 PRO CA . 28070 1 422 . 1 . 1 114 114 PRO CB C 13 32.824 . . 1 . . 442 . . 114 PRO CB . 28070 1 423 . 1 . 1 115 115 LEU H H 1 8.609 0.001 . 1 . . 7 . . 115 LEU H . 28070 1 424 . 1 . 1 115 115 LEU CA C 13 54.034 0.004 . 1 . . 263 . . 115 LEU CA . 28070 1 425 . 1 . 1 115 115 LEU CB C 13 41.662 0.002 . 1 . . 262 . . 115 LEU CB . 28070 1 426 . 1 . 1 115 115 LEU N N 15 125.758 0.003 . 1 . . 8 . . 115 LEU N . 28070 1 427 . 1 . 1 116 116 ASN H H 1 8.511 0.002 . 1 . . 19 . . 116 ASN H . 28070 1 428 . 1 . 1 116 116 ASN CA C 13 52.955 0.002 . 1 . . 265 . . 116 ASN CA . 28070 1 429 . 1 . 1 116 116 ASN CB C 13 39.649 0.007 . 1 . . 264 . . 116 ASN CB . 28070 1 430 . 1 . 1 116 116 ASN N N 15 124.925 0.011 . 1 . . 20 . . 116 ASN N . 28070 1 431 . 1 . 1 117 117 THR H H 1 8.561 0.002 . 1 . . 93 . . 117 THR H . 28070 1 432 . 1 . 1 117 117 THR CA C 13 61.552 0.005 . 1 . . 266 . . 117 THR CA . 28070 1 433 . 1 . 1 117 117 THR CB C 13 69.763 0.001 . 1 . . 267 . . 117 THR CB . 28070 1 434 . 1 . 1 117 117 THR N N 15 113.737 0.006 . 1 . . 94 . . 117 THR N . 28070 1 435 . 1 . 1 118 118 THR H H 1 8.246 0.001 . 1 . . 77 . . 118 THR H . 28070 1 436 . 1 . 1 118 118 THR CA C 13 61.839 0.024 . 1 . . 269 . . 118 THR CA . 28070 1 437 . 1 . 1 118 118 THR CB C 13 69.751 0.012 . 1 . . 268 . . 118 THR CB . 28070 1 438 . 1 . 1 118 118 THR N N 15 115.197 0.003 . 1 . . 78 . . 118 THR N . 28070 1 439 . 1 . 1 119 119 ARG H H 1 7.890 0.001 . 1 . . 187 . . 119 ARG H . 28070 1 440 . 1 . 1 119 119 ARG CA C 13 57.601 . . 1 . . 425 . . 119 ARG CA . 28070 1 441 . 1 . 1 119 119 ARG CB C 13 31.504 . . 1 . . 426 . . 119 ARG CB . 28070 1 442 . 1 . 1 119 119 ARG N N 15 128.214 0.003 . 1 . . 188 . . 119 ARG N . 28070 1 stop_ save_