data_28072 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28072 _Entry.Title ; Backbone resonances of the cSH2 domain of SHP2 in complex with the ITIM of PD-1 ; _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 . . . . 28072 2 John Kirkpatrick . P. . . 28072 3 Teresa Carlomagno . . . . 28072 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' . 28072 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' . 28072 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28072 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 222 28072 '15N chemical shifts' 107 28072 '1H chemical shifts' 107 28072 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 . 28072 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28069 'nSH2 domain of SHP2' 28072 BMRB 28070 'cSH2 domain of SHP2' 28072 BMRB 28071 'tandem SH2 domain of SHP2' 28072 BMRB 28073 'nSH2 domain of SHP2 in complex with the ITSM of PD-1' 28072 BMRB 28074 'nSH2 domain of SHP2 in complex with the ITIM of PD-1' 28072 BMRB 28075 'tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1, ITIM-bound state' 28072 BMRB 28076 'tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1, ITSM-bound state' 28072 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28072 _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 . . . . 28072 1 2 John Kirkpatrick . P. . . 28072 1 3 Teresa Carlomagno . . . . 28072 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28072 _Assembly.ID 1 _Assembly.Name 'cSH2 domain of SHP2 in complex with the ITIM of PD-1' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . . . 28072 1 2 ITIM 2 $ITIM B . no native no no . . . 28072 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cSH2 _Entity.Sf_category entity _Entity.Sf_framecode cSH2 _Entity.Entry_ID 28072 _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 . 28072 1 2 . PRO . 28072 1 3 . MET . 28072 1 4 . ALA . 28072 1 5 . ASP . 28072 1 6 . PRO . 28072 1 7 . THR . 28072 1 8 . SER . 28072 1 9 . GLU . 28072 1 10 . ARG . 28072 1 11 . TRP . 28072 1 12 . PHE . 28072 1 13 . HIS . 28072 1 14 . GLY . 28072 1 15 . HIS . 28072 1 16 . LEU . 28072 1 17 . SER . 28072 1 18 . GLY . 28072 1 19 . LYS . 28072 1 20 . GLU . 28072 1 21 . ALA . 28072 1 22 . GLU . 28072 1 23 . LYS . 28072 1 24 . LEU . 28072 1 25 . LEU . 28072 1 26 . THR . 28072 1 27 . GLU . 28072 1 28 . LYS . 28072 1 29 . GLY . 28072 1 30 . LYS . 28072 1 31 . HIS . 28072 1 32 . GLY . 28072 1 33 . SER . 28072 1 34 . PHE . 28072 1 35 . LEU . 28072 1 36 . VAL . 28072 1 37 . ARG . 28072 1 38 . GLU . 28072 1 39 . SER . 28072 1 40 . GLN . 28072 1 41 . SER . 28072 1 42 . HIS . 28072 1 43 . PRO . 28072 1 44 . GLY . 28072 1 45 . ASP . 28072 1 46 . PHE . 28072 1 47 . VAL . 28072 1 48 . LEU . 28072 1 49 . SER . 28072 1 50 . VAL . 28072 1 51 . ARG . 28072 1 52 . THR . 28072 1 53 . GLY . 28072 1 54 . ASP . 28072 1 55 . ASP . 28072 1 56 . LYS . 28072 1 57 . GLY . 28072 1 58 . GLU . 28072 1 59 . SER . 28072 1 60 . ASN . 28072 1 61 . ASP . 28072 1 62 . GLY . 28072 1 63 . LYS . 28072 1 64 . SER . 28072 1 65 . LYS . 28072 1 66 . VAL . 28072 1 67 . THR . 28072 1 68 . HIS . 28072 1 69 . VAL . 28072 1 70 . MET . 28072 1 71 . ILE . 28072 1 72 . ARG . 28072 1 73 . CYS . 28072 1 74 . GLN . 28072 1 75 . GLU . 28072 1 76 . LEU . 28072 1 77 . LYS . 28072 1 78 . TYR . 28072 1 79 . ASP . 28072 1 80 . VAL . 28072 1 81 . GLY . 28072 1 82 . GLY . 28072 1 83 . GLY . 28072 1 84 . GLU . 28072 1 85 . ARG . 28072 1 86 . PHE . 28072 1 87 . ASP . 28072 1 88 . SER . 28072 1 89 . LEU . 28072 1 90 . THR . 28072 1 91 . ASP . 28072 1 92 . LEU . 28072 1 93 . VAL . 28072 1 94 . GLU . 28072 1 95 . HIS . 28072 1 96 . TYR . 28072 1 97 . LYS . 28072 1 98 . LYS . 28072 1 99 . ASN . 28072 1 100 . PRO . 28072 1 101 . MET . 28072 1 102 . VAL . 28072 1 103 . GLU . 28072 1 104 . THR . 28072 1 105 . LEU . 28072 1 106 . GLY . 28072 1 107 . THR . 28072 1 108 . VAL . 28072 1 109 . LEU . 28072 1 110 . GLN . 28072 1 111 . LEU . 28072 1 112 . LYS . 28072 1 113 . GLN . 28072 1 114 . PRO . 28072 1 115 . LEU . 28072 1 116 . ASN . 28072 1 117 . THR . 28072 1 118 . THR . 28072 1 119 . ARG . 28072 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 28072 1 . PRO 2 2 28072 1 . MET 3 3 28072 1 . ALA 4 4 28072 1 . ASP 5 5 28072 1 . PRO 6 6 28072 1 . THR 7 7 28072 1 . SER 8 8 28072 1 . GLU 9 9 28072 1 . ARG 10 10 28072 1 . TRP 11 11 28072 1 . PHE 12 12 28072 1 . HIS 13 13 28072 1 . GLY 14 14 28072 1 . HIS 15 15 28072 1 . LEU 16 16 28072 1 . SER 17 17 28072 1 . GLY 18 18 28072 1 . LYS 19 19 28072 1 . GLU 20 20 28072 1 . ALA 21 21 28072 1 . GLU 22 22 28072 1 . LYS 23 23 28072 1 . LEU 24 24 28072 1 . LEU 25 25 28072 1 . THR 26 26 28072 1 . GLU 27 27 28072 1 . LYS 28 28 28072 1 . GLY 29 29 28072 1 . LYS 30 30 28072 1 . HIS 31 31 28072 1 . GLY 32 32 28072 1 . SER 33 33 28072 1 . PHE 34 34 28072 1 . LEU 35 35 28072 1 . VAL 36 36 28072 1 . ARG 37 37 28072 1 . GLU 38 38 28072 1 . SER 39 39 28072 1 . GLN 40 40 28072 1 . SER 41 41 28072 1 . HIS 42 42 28072 1 . PRO 43 43 28072 1 . GLY 44 44 28072 1 . ASP 45 45 28072 1 . PHE 46 46 28072 1 . VAL 47 47 28072 1 . LEU 48 48 28072 1 . SER 49 49 28072 1 . VAL 50 50 28072 1 . ARG 51 51 28072 1 . THR 52 52 28072 1 . GLY 53 53 28072 1 . ASP 54 54 28072 1 . ASP 55 55 28072 1 . LYS 56 56 28072 1 . GLY 57 57 28072 1 . GLU 58 58 28072 1 . SER 59 59 28072 1 . ASN 60 60 28072 1 . ASP 61 61 28072 1 . GLY 62 62 28072 1 . LYS 63 63 28072 1 . SER 64 64 28072 1 . LYS 65 65 28072 1 . VAL 66 66 28072 1 . THR 67 67 28072 1 . HIS 68 68 28072 1 . VAL 69 69 28072 1 . MET 70 70 28072 1 . ILE 71 71 28072 1 . ARG 72 72 28072 1 . CYS 73 73 28072 1 . GLN 74 74 28072 1 . GLU 75 75 28072 1 . LEU 76 76 28072 1 . LYS 77 77 28072 1 . TYR 78 78 28072 1 . ASP 79 79 28072 1 . VAL 80 80 28072 1 . GLY 81 81 28072 1 . GLY 82 82 28072 1 . GLY 83 83 28072 1 . GLU 84 84 28072 1 . ARG 85 85 28072 1 . PHE 86 86 28072 1 . ASP 87 87 28072 1 . SER 88 88 28072 1 . LEU 89 89 28072 1 . THR 90 90 28072 1 . ASP 91 91 28072 1 . LEU 92 92 28072 1 . VAL 93 93 28072 1 . GLU 94 94 28072 1 . HIS 95 95 28072 1 . TYR 96 96 28072 1 . LYS 97 97 28072 1 . LYS 98 98 28072 1 . ASN 99 99 28072 1 . PRO 100 100 28072 1 . MET 101 101 28072 1 . VAL 102 102 28072 1 . GLU 103 103 28072 1 . THR 104 104 28072 1 . LEU 105 105 28072 1 . GLY 106 106 28072 1 . THR 107 107 28072 1 . VAL 108 108 28072 1 . LEU 109 109 28072 1 . GLN 110 110 28072 1 . LEU 111 111 28072 1 . LYS 112 112 28072 1 . GLN 113 113 28072 1 . PRO 114 114 28072 1 . LEU 115 115 28072 1 . ASN 116 116 28072 1 . THR 117 117 28072 1 . THR 118 118 28072 1 . ARG 119 119 28072 1 stop_ save_ save_ITIM _Entity.Sf_category entity _Entity.Sf_framecode ITIM _Entity.Entry_ID 28072 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ITIM _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID F _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FSVDXGELDFQ ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1396.34276 _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 . PHE . 28072 2 2 . SER . 28072 2 3 . VAL . 28072 2 4 . ASP . 28072 2 5 . PTR . 28072 2 6 . GLY . 28072 2 7 . GLU . 28072 2 8 . LEU . 28072 2 9 . ASP . 28072 2 10 . PHE . 28072 2 11 . GLN . 28072 2 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 . PHE 1 1 28072 2 . SER 2 2 28072 2 . VAL 3 3 28072 2 . ASP 4 4 28072 2 . PTR 5 5 28072 2 . GLY 6 6 28072 2 . GLU 7 7 28072 2 . LEU 8 8 28072 2 . ASP 9 9 28072 2 . PHE 10 10 28072 2 . GLN 11 11 28072 2 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 28072 _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 . 28072 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 28072 _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 . . . 28072 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 28072 _Chem_comp.ID PTR _Chem_comp.Provenance PDB _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PTR _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TYR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 28072 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 28072 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 28072 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 28072 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 28072 PTR c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 28072 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 28072 PTR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 28072 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 28072 PTR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 28072 PTR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 28072 PTR C C C C . C . . N 0 . . . 1 no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 28072 PTR O O O O . O . . N 0 . . . 1 no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 28072 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 28072 PTR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 28072 PTR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 28072 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 28072 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 28072 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 28072 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 28072 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 28072 PTR OH OH OH OH . O . . N 0 . . . 1 no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 28072 PTR P P P P . P . . N 0 . . . 1 no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 28072 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 28072 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 28072 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 28072 PTR H H H 1HN . H . . N 0 . . . 1 no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 28072 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 28072 PTR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 28072 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 28072 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 28072 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 28072 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 28072 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 28072 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 28072 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 28072 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 28072 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 28072 PTR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 28072 PTR 2 . SING N H no N 2 . 28072 PTR 3 . SING N HN2 no N 3 . 28072 PTR 4 . SING CA C no N 4 . 28072 PTR 5 . SING CA CB no N 5 . 28072 PTR 6 . SING CA HA no N 6 . 28072 PTR 7 . DOUB C O no N 7 . 28072 PTR 8 . SING C OXT no N 8 . 28072 PTR 9 . SING OXT HXT no N 9 . 28072 PTR 10 . SING CB CG no N 10 . 28072 PTR 11 . SING CB HB2 no N 11 . 28072 PTR 12 . SING CB HB3 no N 12 . 28072 PTR 13 . DOUB CG CD1 yes N 13 . 28072 PTR 14 . SING CG CD2 yes N 14 . 28072 PTR 15 . SING CD1 CE1 yes N 15 . 28072 PTR 16 . SING CD1 HD1 no N 16 . 28072 PTR 17 . DOUB CD2 CE2 yes N 17 . 28072 PTR 18 . SING CD2 HD2 no N 18 . 28072 PTR 19 . DOUB CE1 CZ yes N 19 . 28072 PTR 20 . SING CE1 HE1 no N 20 . 28072 PTR 21 . SING CE2 CZ yes N 21 . 28072 PTR 22 . SING CE2 HE2 no N 22 . 28072 PTR 23 . SING CZ OH no N 23 . 28072 PTR 24 . SING OH P no N 24 . 28072 PTR 25 . DOUB P O1P no N 25 . 28072 PTR 26 . SING P O2P no N 26 . 28072 PTR 27 . SING P O3P no N 27 . 28072 PTR 28 . SING O2P HO2P no N 28 . 28072 PTR 29 . SING O3P HO3P no N 29 . 28072 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_cSH2-ITIM_1 _Sample.Sf_category sample _Sample.Sf_framecode cSH2-ITIM_1 _Sample.Entry_ID 28072 _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 . . 0.8 . . mM . . . . 28072 1 2 MES 'natural abundance' . . . . . . 100.0 . . mM . . . . 28072 1 3 NaCl 'natural abundance' . . . . . . 150.0 . . mM . . . . 28072 1 4 TCEP 'natural abundance' . . . . . . 3.0 . . mM . . . . 28072 1 5 ITIM 'natural abundance' . . 2 $ITIM . . 1.6 . . mM . . . . 28072 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 28072 _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 28072 1 pH 6.800 . pH 28072 1 pressure 1.000 . atm 28072 1 temperature 298.000 . K 28072 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 28072 _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 28072 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking, chemical shift assignment' 28072 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 28072 _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' . . 28072 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data processing' 28072 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28072 _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' . . 28072 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data collection' 28072 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 28072 _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 28072 _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 . . . 28072 1 stop_ save_ save_TCI _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI _NMR_spectrometer_probe.Entry_ID 28072 _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 28072 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 28072 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $cSH2-ITIM_1 isotropic . . 1 $Standard . . . 1 $850 1 $TCI . . . . . . . . . . . . . . 28072 1 2 '3D HNCACB' no . . . . . . . . . . 1 $cSH2-ITIM_1 isotropic . . 1 $Standard . . . 1 $850 1 $TCI . . . . . . . . . . . . . . 28072 1 3 'cSH2-ITIM-HNCOCACB (H[N[co[{CA|ca[C]}]]])' no . . . . . . . . . . 1 $cSH2-ITIM_1 isotropic . . 1 $Standard . . . 1 $850 1 $TCI . . . . . . . . . . . . . . 28072 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 28072 _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 . . . . . 28072 1 H 1 HDO 'hydroxyl proton' . . . . ppm 4.78 internal indirect 1.000000000 . . . . . 28072 1 N 15 HDO 'hydroxyl proton' . . . . ppm 4.78 na indirect 0.101329118 . . . . . 28072 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 28072 _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 '2D 1H-15N HSQC/HMQC' 1 $cSH2-ITIM_1 isotropic 28072 1 2 '3D HNCACB' 1 $cSH2-ITIM_1 isotropic 28072 1 3 'cSH2-ITIM-HNCOCACB (H[N[co[{CA|ca[C]}]]])' 1 $cSH2-ITIM_1 isotropic 28072 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 . . 28072 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 63.267 . . 1 . . 400 . . 2 PRO CA . 28072 1 2 . 1 . 1 2 2 PRO CB C 13 32.336 . . 1 . . 401 . . 2 PRO CB . 28072 1 3 . 1 . 1 3 3 MET H H 1 8.524 0.002 . 1 . . 163 . . 3 MET H . 28072 1 4 . 1 . 1 3 3 MET CA C 13 55.429 0.006 . 1 . . 353 . . 3 MET CA . 28072 1 5 . 1 . 1 3 3 MET CB C 13 32.887 0.008 . 1 . . 354 . . 3 MET CB . 28072 1 6 . 1 . 1 3 3 MET N N 15 120.370 0.006 . 1 . . 164 . . 3 MET N . 28072 1 7 . 1 . 1 4 4 ALA H H 1 8.298 0.002 . 1 . . 115 . . 4 ALA H . 28072 1 8 . 1 . 1 4 4 ALA CA C 13 52.339 0.001 . 1 . . 352 . . 4 ALA CA . 28072 1 9 . 1 . 1 4 4 ALA CB C 13 19.410 0.001 . 1 . . 351 . . 4 ALA CB . 28072 1 10 . 1 . 1 4 4 ALA N N 15 125.400 0.008 . 1 . . 116 . . 4 ALA N . 28072 1 11 . 1 . 1 5 5 ASP H H 1 8.354 0.002 . 1 . . 53 . . 5 ASP H . 28072 1 12 . 1 . 1 5 5 ASP CA C 13 52.101 . . 1 . . 416 . . 5 ASP CA . 28072 1 13 . 1 . 1 5 5 ASP CB C 13 41.225 . . 1 . . 417 . . 5 ASP CB . 28072 1 14 . 1 . 1 5 5 ASP N N 15 121.417 0.003 . 1 . . 54 . . 5 ASP N . 28072 1 15 . 1 . 1 6 6 PRO CA C 13 63.998 . . 1 . . 402 . . 6 PRO CA . 28072 1 16 . 1 . 1 6 6 PRO CB C 13 31.561 . . 1 . . 403 . . 6 PRO CB . 28072 1 17 . 1 . 1 7 7 THR H H 1 7.541 0.002 . 1 . . 59 . . 7 THR H . 28072 1 18 . 1 . 1 7 7 THR CA C 13 62.480 0.004 . 1 . . 317 . . 7 THR CA . 28072 1 19 . 1 . 1 7 7 THR CB C 13 68.679 0.006 . 1 . . 316 . . 7 THR CB . 28072 1 20 . 1 . 1 7 7 THR N N 15 110.097 0.005 . 1 . . 60 . . 7 THR N . 28072 1 21 . 1 . 1 8 8 SER H H 1 7.945 0.002 . 1 . . 21 . . 8 SER H . 28072 1 22 . 1 . 1 8 8 SER CA C 13 58.532 0.008 . 1 . . 365 . . 8 SER CA . 28072 1 23 . 1 . 1 8 8 SER CB C 13 63.780 0.007 . 1 . . 366 . . 8 SER CB . 28072 1 24 . 1 . 1 8 8 SER N N 15 117.107 0.005 . 1 . . 22 . . 8 SER N . 28072 1 25 . 1 . 1 9 9 GLU H H 1 7.665 0.002 . 1 . . 75 . . 9 GLU H . 28072 1 26 . 1 . 1 9 9 GLU CA C 13 55.617 0.006 . 1 . . 364 . . 9 GLU CA . 28072 1 27 . 1 . 1 9 9 GLU CB C 13 28.094 0.006 . 1 . . 363 . . 9 GLU CB . 28072 1 28 . 1 . 1 9 9 GLU N N 15 122.006 0.006 . 1 . . 76 . . 9 GLU N . 28072 1 29 . 1 . 1 10 10 ARG H H 1 8.826 0.002 . 1 . . 199 . . 10 ARG H . 28072 1 30 . 1 . 1 10 10 ARG CA C 13 57.502 0.003 . 1 . . 361 . . 10 ARG CA . 28072 1 31 . 1 . 1 10 10 ARG CB C 13 29.717 0.006 . 1 . . 362 . . 10 ARG CB . 28072 1 32 . 1 . 1 10 10 ARG N N 15 120.206 0.017 . 1 . . 200 . . 10 ARG N . 28072 1 33 . 1 . 1 11 11 TRP H H 1 6.371 0.002 . 1 . . 209 . . 11 TRP H . 28072 1 34 . 1 . 1 11 11 TRP CA C 13 54.314 0.001 . 1 . . 360 . . 11 TRP CA . 28072 1 35 . 1 . 1 11 11 TRP CB C 13 29.515 0.029 . 1 . . 359 . . 11 TRP CB . 28072 1 36 . 1 . 1 11 11 TRP N N 15 109.584 0.007 . 1 . . 210 . . 11 TRP N . 28072 1 37 . 1 . 1 12 12 PHE H H 1 7.715 0.004 . 1 . . 159 . . 12 PHE H . 28072 1 38 . 1 . 1 12 12 PHE CA C 13 57.813 0.002 . 1 . . 357 . . 12 PHE CA . 28072 1 39 . 1 . 1 12 12 PHE CB C 13 39.422 0.004 . 1 . . 358 . . 12 PHE CB . 28072 1 40 . 1 . 1 12 12 PHE N N 15 123.618 0.012 . 1 . . 160 . . 12 PHE N . 28072 1 41 . 1 . 1 13 13 HIS H H 1 9.199 0.003 . 1 . . 69 . . 13 HIS H . 28072 1 42 . 1 . 1 13 13 HIS CA C 13 56.471 . . 1 . . 418 . . 13 HIS CA . 28072 1 43 . 1 . 1 13 13 HIS CB C 13 33.775 . . 1 . . 419 . . 13 HIS CB . 28072 1 44 . 1 . 1 13 13 HIS N N 15 126.284 0.01 . 1 . . 70 . . 13 HIS N . 28072 1 45 . 1 . 1 14 14 GLY CA C 13 47.744 . . 1 . . 404 . . 14 GLY CA . 28072 1 46 . 1 . 1 15 15 HIS H H 1 8.797 0.005 . 1 . . 77 . . 15 HIS H . 28072 1 47 . 1 . 1 15 15 HIS CA C 13 56.520 0.008 . 1 . . 295 . . 15 HIS CA . 28072 1 48 . 1 . 1 15 15 HIS CB C 13 28.124 0.013 . 1 . . 294 . . 15 HIS CB . 28072 1 49 . 1 . 1 15 15 HIS N N 15 126.845 0.015 . 1 . . 78 . . 15 HIS N . 28072 1 50 . 1 . 1 16 16 LEU H H 1 7.768 0.002 . 1 . . 47 . . 16 LEU H . 28072 1 51 . 1 . 1 16 16 LEU CA C 13 54.690 0.012 . 1 . . 293 . . 16 LEU CA . 28072 1 52 . 1 . 1 16 16 LEU CB C 13 45.048 0.0 . 1 . . 292 . . 16 LEU CB . 28072 1 53 . 1 . 1 16 16 LEU N N 15 129.361 0.006 . 1 . . 48 . . 16 LEU N . 28072 1 54 . 1 . 1 17 17 SER H H 1 8.895 0.002 . 1 . . 129 . . 17 SER H . 28072 1 55 . 1 . 1 17 17 SER CA C 13 57.566 0.011 . 1 . . 290 . . 17 SER CA . 28072 1 56 . 1 . 1 17 17 SER CB C 13 65.483 0.003 . 1 . . 291 . . 17 SER CB . 28072 1 57 . 1 . 1 17 17 SER N N 15 123.162 0.006 . 1 . . 130 . . 17 SER N . 28072 1 58 . 1 . 1 18 18 GLY H H 1 10.156 0.003 . 1 . . 161 . . 18 GLY H . 28072 1 59 . 1 . 1 18 18 GLY CA C 13 48.022 0.012 . 1 . . 289 . . 18 GLY CA . 28072 1 60 . 1 . 1 18 18 GLY N N 15 110.887 0.025 . 1 . . 162 . . 18 GLY N . 28072 1 61 . 1 . 1 19 19 LYS H H 1 8.471 0.003 . 1 . . 19 . . 19 LYS H . 28072 1 62 . 1 . 1 19 19 LYS CA C 13 58.699 0.008 . 1 . . 288 . . 19 LYS CA . 28072 1 63 . 1 . 1 19 19 LYS CB C 13 31.963 0.005 . 1 . . 287 . . 19 LYS CB . 28072 1 64 . 1 . 1 19 19 LYS N N 15 121.125 0.008 . 1 . . 20 . . 19 LYS N . 28072 1 65 . 1 . 1 20 20 GLU H H 1 7.823 0.002 . 1 . . 83 . . 20 GLU H . 28072 1 66 . 1 . 1 20 20 GLU CA C 13 59.193 0.001 . 1 . . 286 . . 20 GLU CA . 28072 1 67 . 1 . 1 20 20 GLU CB C 13 29.664 0.009 . 1 . . 285 . . 20 GLU CB . 28072 1 68 . 1 . 1 20 20 GLU N N 15 120.794 0.004 . 1 . . 84 . . 20 GLU N . 28072 1 69 . 1 . 1 21 21 ALA H H 1 8.823 0.002 . 1 . . 25 . . 21 ALA H . 28072 1 70 . 1 . 1 21 21 ALA CA C 13 55.233 0.004 . 1 . . 283 . . 21 ALA CA . 28072 1 71 . 1 . 1 21 21 ALA CB C 13 18.351 0.005 . 1 . . 284 . . 21 ALA CB . 28072 1 72 . 1 . 1 21 21 ALA N N 15 122.117 0.009 . 1 . . 26 . . 21 ALA N . 28072 1 73 . 1 . 1 22 22 GLU H H 1 8.470 0.002 . 1 . . 33 . . 22 GLU H . 28072 1 74 . 1 . 1 22 22 GLU CA C 13 60.355 0.012 . 1 . . 282 . . 22 GLU CA . 28072 1 75 . 1 . 1 22 22 GLU CB C 13 28.936 0.003 . 1 . . 281 . . 22 GLU CB . 28072 1 76 . 1 . 1 22 22 GLU N N 15 116.777 0.008 . 1 . . 34 . . 22 GLU N . 28072 1 77 . 1 . 1 23 23 LYS H H 1 7.812 0.002 . 1 . . 17 . . 23 LYS H . 28072 1 78 . 1 . 1 23 23 LYS CA C 13 60.039 0.021 . 1 . . 280 . . 23 LYS CA . 28072 1 79 . 1 . 1 23 23 LYS CB C 13 32.486 0.002 . 1 . . 279 . . 23 LYS CB . 28072 1 80 . 1 . 1 23 23 LYS N N 15 122.670 0.008 . 1 . . 18 . . 23 LYS N . 28072 1 81 . 1 . 1 24 24 LEU H H 1 8.002 0.001 . 1 . . 149 . . 24 LEU H . 28072 1 82 . 1 . 1 24 24 LEU CA C 13 58.265 0.001 . 1 . . 277 . . 24 LEU CA . 28072 1 83 . 1 . 1 24 24 LEU CB C 13 42.827 0.011 . 1 . . 278 . . 24 LEU CB . 28072 1 84 . 1 . 1 24 24 LEU N N 15 119.080 0.006 . 1 . . 150 . . 24 LEU N . 28072 1 85 . 1 . 1 25 25 LEU H H 1 8.416 0.002 . 1 . . 57 . . 25 LEU H . 28072 1 86 . 1 . 1 25 25 LEU CA C 13 57.949 0.028 . 1 . . 276 . . 25 LEU CA . 28072 1 87 . 1 . 1 25 25 LEU CB C 13 42.564 0.032 . 1 . . 275 . . 25 LEU CB . 28072 1 88 . 1 . 1 25 25 LEU N N 15 116.505 0.007 . 1 . . 58 . . 25 LEU N . 28072 1 89 . 1 . 1 26 26 THR H H 1 8.179 0.003 . 1 . . 133 . . 26 THR H . 28072 1 90 . 1 . 1 26 26 THR CA C 13 66.358 0.002 . 1 . . 274 . . 26 THR CA . 28072 1 91 . 1 . 1 26 26 THR CB C 13 68.817 0.005 . 1 . . 273 . . 26 THR CB . 28072 1 92 . 1 . 1 26 26 THR N N 15 115.387 0.005 . 1 . . 134 . . 26 THR N . 28072 1 93 . 1 . 1 27 27 GLU H H 1 8.293 0.001 . 1 . . 125 . . 27 GLU H . 28072 1 94 . 1 . 1 27 27 GLU CA C 13 59.064 0.01 . 1 . . 271 . . 27 GLU CA . 28072 1 95 . 1 . 1 27 27 GLU CB C 13 30.645 0.004 . 1 . . 272 . . 27 GLU CB . 28072 1 96 . 1 . 1 27 27 GLU N N 15 119.298 0.001 . 1 . . 126 . . 27 GLU N . 28072 1 97 . 1 . 1 28 28 LYS H H 1 8.334 0.003 . 1 . . 189 . . 28 LYS H . 28072 1 98 . 1 . 1 28 28 LYS CA C 13 55.534 0.002 . 1 . . 270 . . 28 LYS CA . 28072 1 99 . 1 . 1 28 28 LYS CB C 13 34.321 0.012 . 1 . . 269 . . 28 LYS CB . 28072 1 100 . 1 . 1 28 28 LYS N N 15 113.751 0.006 . 1 . . 190 . . 28 LYS N . 28072 1 101 . 1 . 1 29 29 GLY H H 1 7.119 0.003 . 1 . . 99 . . 29 GLY H . 28072 1 102 . 1 . 1 29 29 GLY CA C 13 43.918 0.006 . 1 . . 268 . . 29 GLY CA . 28072 1 103 . 1 . 1 29 29 GLY N N 15 106.725 0.003 . 1 . . 100 . . 29 GLY N . 28072 1 104 . 1 . 1 30 30 LYS H H 1 8.513 0.002 . 1 . . 105 . . 30 LYS H . 28072 1 105 . 1 . 1 30 30 LYS CA C 13 54.088 0.015 . 1 . . 267 . . 30 LYS CA . 28072 1 106 . 1 . 1 30 30 LYS CB C 13 35.728 0.001 . 1 . . 266 . . 30 LYS CB . 28072 1 107 . 1 . 1 30 30 LYS N N 15 115.818 0.003 . 1 . . 106 . . 30 LYS N . 28072 1 108 . 1 . 1 31 31 HIS H H 1 9.048 0.002 . 1 . . 35 . . 31 HIS H . 28072 1 109 . 1 . 1 31 31 HIS CA C 13 60.708 0.008 . 1 . . 265 . . 31 HIS CA . 28072 1 110 . 1 . 1 31 31 HIS CB C 13 30.747 0.009 . 1 . . 264 . . 31 HIS CB . 28072 1 111 . 1 . 1 31 31 HIS N N 15 121.072 0.008 . 1 . . 36 . . 31 HIS N . 28072 1 112 . 1 . 1 32 32 GLY H H 1 8.536 0.002 . 1 . . 67 . . 32 GLY H . 28072 1 113 . 1 . 1 32 32 GLY CA C 13 45.043 0.004 . 1 . . 263 . . 32 GLY CA . 28072 1 114 . 1 . 1 32 32 GLY N N 15 116.231 0.004 . 1 . . 68 . . 32 GLY N . 28072 1 115 . 1 . 1 33 33 SER H H 1 8.695 0.002 . 1 . . 131 . . 33 SER H . 28072 1 116 . 1 . 1 33 33 SER CA C 13 60.271 0.007 . 1 . . 261 . . 33 SER CA . 28072 1 117 . 1 . 1 33 33 SER CB C 13 63.400 0.018 . 1 . . 262 . . 33 SER CB . 28072 1 118 . 1 . 1 33 33 SER N N 15 120.587 0.002 . 1 . . 132 . . 33 SER N . 28072 1 119 . 1 . 1 34 34 PHE H H 1 7.601 0.003 . 1 . . 27 . . 34 PHE H . 28072 1 120 . 1 . 1 34 34 PHE CA C 13 55.083 0.005 . 1 . . 260 . . 34 PHE CA . 28072 1 121 . 1 . 1 34 34 PHE CB C 13 44.333 0.002 . 1 . . 259 . . 34 PHE CB . 28072 1 122 . 1 . 1 34 34 PHE N N 15 116.867 0.007 . 1 . . 28 . . 34 PHE N . 28072 1 123 . 1 . 1 35 35 LEU H H 1 9.078 0.002 . 1 . . 93 . . 35 LEU H . 28072 1 124 . 1 . 1 35 35 LEU CA C 13 54.147 0.002 . 1 . . 258 . . 35 LEU CA . 28072 1 125 . 1 . 1 35 35 LEU CB C 13 44.879 0.027 . 1 . . 257 . . 35 LEU CB . 28072 1 126 . 1 . 1 35 35 LEU N N 15 115.268 0.005 . 1 . . 94 . . 35 LEU N . 28072 1 127 . 1 . 1 36 36 VAL H H 1 9.369 0.003 . 1 . . 191 . . 36 VAL H . 28072 1 128 . 1 . 1 36 36 VAL CA C 13 60.513 0.005 . 1 . . 255 . . 36 VAL CA . 28072 1 129 . 1 . 1 36 36 VAL CB C 13 34.620 0.032 . 1 . . 256 . . 36 VAL CB . 28072 1 130 . 1 . 1 36 36 VAL N N 15 120.014 0.008 . 1 . . 192 . . 36 VAL N . 28072 1 131 . 1 . 1 37 37 ARG H H 1 9.496 0.002 . 1 . . 171 . . 37 ARG H . 28072 1 132 . 1 . 1 37 37 ARG CA C 13 53.028 0.004 . 1 . . 254 . . 37 ARG CA . 28072 1 133 . 1 . 1 37 37 ARG CB C 13 34.363 0.038 . 1 . . 253 . . 37 ARG CB . 28072 1 134 . 1 . 1 37 37 ARG N N 15 123.665 0.009 . 1 . . 172 . . 37 ARG N . 28072 1 135 . 1 . 1 38 38 GLU H H 1 8.737 0.003 . 1 . . 153 . . 38 GLU H . 28072 1 136 . 1 . 1 38 38 GLU CA C 13 57.300 0.002 . 1 . . 252 . . 38 GLU CA . 28072 1 137 . 1 . 1 38 38 GLU CB C 13 30.643 0.001 . 1 . . 251 . . 38 GLU CB . 28072 1 138 . 1 . 1 38 38 GLU N N 15 120.360 0.009 . 1 . . 154 . . 38 GLU N . 28072 1 139 . 1 . 1 39 39 SER H H 1 7.849 0.002 . 1 . . 121 . . 39 SER H . 28072 1 140 . 1 . 1 39 39 SER CA C 13 57.548 0.033 . 1 . . 249 . . 39 SER CA . 28072 1 141 . 1 . 1 39 39 SER CB C 13 63.278 0.0 . 1 . . 250 . . 39 SER CB . 28072 1 142 . 1 . 1 39 39 SER N N 15 115.492 0.008 . 1 . . 122 . . 39 SER N . 28072 1 143 . 1 . 1 40 40 GLN H H 1 10.152 0.003 . 1 . . 39 . . 40 GLN H . 28072 1 144 . 1 . 1 40 40 GLN CA C 13 57.422 0.036 . 1 . . 248 . . 40 GLN CA . 28072 1 145 . 1 . 1 40 40 GLN CB C 13 28.615 0.01 . 1 . . 247 . . 40 GLN CB . 28072 1 146 . 1 . 1 40 40 GLN N N 15 128.593 0.009 . 1 . . 40 . . 40 GLN N . 28072 1 147 . 1 . 1 41 41 SER H H 1 9.557 0.004 . 1 . . 9 . . 41 SER H . 28072 1 148 . 1 . 1 41 41 SER CA C 13 60.703 0.008 . 1 . . 399 . . 41 SER CA . 28072 1 149 . 1 . 1 41 41 SER CB C 13 63.759 0.004 . 1 . . 398 . . 41 SER CB . 28072 1 150 . 1 . 1 41 41 SER N N 15 117.462 0.007 . 1 . . 10 . . 41 SER N . 28072 1 151 . 1 . 1 42 42 HIS H H 1 8.316 0.003 . 1 . . 211 . . 42 HIS H . 28072 1 152 . 1 . 1 42 42 HIS CA C 13 53.182 . . 1 . . 420 . . 42 HIS CA . 28072 1 153 . 1 . 1 42 42 HIS CB C 13 28.918 . . 1 . . 421 . . 42 HIS CB . 28072 1 154 . 1 . 1 42 42 HIS N N 15 124.236 0.006 . 1 . . 212 . . 42 HIS N . 28072 1 155 . 1 . 1 43 43 PRO CA C 13 64.304 . . 1 . . 405 . . 43 PRO CA . 28072 1 156 . 1 . 1 43 43 PRO CB C 13 31.482 . . 1 . . 406 . . 43 PRO CB . 28072 1 157 . 1 . 1 44 44 GLY H H 1 8.921 0.003 . 1 . . 71 . . 44 GLY H . 28072 1 158 . 1 . 1 44 44 GLY CA C 13 45.251 0.001 . 1 . . 310 . . 44 GLY CA . 28072 1 159 . 1 . 1 44 44 GLY N N 15 116.207 0.016 . 1 . . 72 . . 44 GLY N . 28072 1 160 . 1 . 1 45 45 ASP H H 1 7.994 0.001 . 1 . . 214 . . 45 ASP H . 28072 1 161 . 1 . 1 45 45 ASP CA C 13 53.525 0.002 . 1 . . 309 . . 45 ASP CA . 28072 1 162 . 1 . 1 45 45 ASP CB C 13 42.089 0.009 . 1 . . 308 . . 45 ASP CB . 28072 1 163 . 1 . 1 45 45 ASP N N 15 119.064 0.005 . 1 . . 213 . . 45 ASP N . 28072 1 164 . 1 . 1 46 46 PHE H H 1 9.206 0.002 . 1 . . 203 . . 46 PHE H . 28072 1 165 . 1 . 1 46 46 PHE CA C 13 57.126 0.008 . 1 . . 306 . . 46 PHE CA . 28072 1 166 . 1 . 1 46 46 PHE CB C 13 43.773 0.002 . 1 . . 307 . . 46 PHE CB . 28072 1 167 . 1 . 1 46 46 PHE N N 15 117.889 0.015 . 1 . . 204 . . 46 PHE N . 28072 1 168 . 1 . 1 47 47 VAL H H 1 9.567 0.003 . 1 . . 169 . . 47 VAL H . 28072 1 169 . 1 . 1 47 47 VAL CA C 13 61.257 0.001 . 1 . . 305 . . 47 VAL CA . 28072 1 170 . 1 . 1 47 47 VAL CB C 13 37.184 0.039 . 1 . . 304 . . 47 VAL CB . 28072 1 171 . 1 . 1 47 47 VAL N N 15 118.167 0.005 . 1 . . 170 . . 47 VAL N . 28072 1 172 . 1 . 1 48 48 LEU H H 1 9.418 0.002 . 1 . . 79 . . 48 LEU H . 28072 1 173 . 1 . 1 48 48 LEU CA C 13 53.525 0.003 . 1 . . 302 . . 48 LEU CA . 28072 1 174 . 1 . 1 48 48 LEU CB C 13 44.548 0.022 . 1 . . 303 . . 48 LEU CB . 28072 1 175 . 1 . 1 48 48 LEU N N 15 129.431 0.007 . 1 . . 80 . . 48 LEU N . 28072 1 176 . 1 . 1 49 49 SER H H 1 9.144 0.002 . 1 . . 143 . . 49 SER H . 28072 1 177 . 1 . 1 49 49 SER CA C 13 59.096 0.01 . 1 . . 301 . . 49 SER CA . 28072 1 178 . 1 . 1 49 49 SER CB C 13 64.638 0.011 . 1 . . 300 . . 49 SER CB . 28072 1 179 . 1 . 1 49 49 SER N N 15 125.470 0.006 . 1 . . 144 . . 49 SER N . 28072 1 180 . 1 . 1 50 50 VAL H H 1 8.888 0.003 . 1 . . 49 . . 50 VAL H . 28072 1 181 . 1 . 1 50 50 VAL CA C 13 59.743 0.003 . 1 . . 299 . . 50 VAL CA . 28072 1 182 . 1 . 1 50 50 VAL CB C 13 35.997 0.009 . 1 . . 298 . . 50 VAL CB . 28072 1 183 . 1 . 1 50 50 VAL N N 15 122.799 0.015 . 1 . . 50 . . 50 VAL N . 28072 1 184 . 1 . 1 51 51 ARG H H 1 9.069 0.002 . 1 . . 29 . . 51 ARG H . 28072 1 185 . 1 . 1 51 51 ARG CA C 13 55.003 0.004 . 1 . . 297 . . 51 ARG CA . 28072 1 186 . 1 . 1 51 51 ARG CB C 13 31.943 0.008 . 1 . . 296 . . 51 ARG CB . 28072 1 187 . 1 . 1 51 51 ARG N N 15 128.697 0.006 . 1 . . 30 . . 51 ARG N . 28072 1 188 . 1 . 1 52 52 THR H H 1 8.969 0.004 . 1 . . 11 . . 52 THR H . 28072 1 189 . 1 . 1 52 52 THR CA C 13 61.014 . . 1 . . 423 . . 52 THR CA . 28072 1 190 . 1 . 1 52 52 THR CB C 13 70.583 . . 1 . . 422 . . 52 THR CB . 28072 1 191 . 1 . 1 52 52 THR N N 15 122.501 0.01 . 1 . . 12 . . 52 THR N . 28072 1 192 . 1 . 1 53 53 GLY CA C 13 45.010 . . 1 . . 424 . . 53 GLY CA . 28072 1 193 . 1 . 1 54 54 ASP H H 1 8.383 0.002 . 1 . . 101 . . 54 ASP H . 28072 1 194 . 1 . 1 54 54 ASP CA C 13 54.046 0.005 . 1 . . 246 . . 54 ASP CA . 28072 1 195 . 1 . 1 54 54 ASP CB C 13 42.383 0.01 . 1 . . 245 . . 54 ASP CB . 28072 1 196 . 1 . 1 54 54 ASP N N 15 120.683 0.003 . 1 . . 102 . . 54 ASP N . 28072 1 197 . 1 . 1 55 55 ASP H H 1 8.546 0.002 . 1 . . 91 . . 55 ASP H . 28072 1 198 . 1 . 1 55 55 ASP CA C 13 54.907 0.009 . 1 . . 243 . . 55 ASP CA . 28072 1 199 . 1 . 1 55 55 ASP CB C 13 41.065 0.005 . 1 . . 244 . . 55 ASP CB . 28072 1 200 . 1 . 1 55 55 ASP N N 15 120.722 0.003 . 1 . . 92 . . 55 ASP N . 28072 1 201 . 1 . 1 56 56 LYS H H 1 8.368 0.002 . 1 . . 177 . . 56 LYS H . 28072 1 202 . 1 . 1 56 56 LYS CA C 13 56.339 0.003 . 1 . . 242 . . 56 LYS CA . 28072 1 203 . 1 . 1 56 56 LYS CB C 13 32.689 0.001 . 1 . . 241 . . 56 LYS CB . 28072 1 204 . 1 . 1 56 56 LYS N N 15 120.322 0.004 . 1 . . 178 . . 56 LYS N . 28072 1 205 . 1 . 1 57 57 GLY H H 1 8.290 0.002 . 1 . . 3 . . 57 GLY H . 28072 1 206 . 1 . 1 57 57 GLY CA C 13 45.571 0.002 . 1 . . 387 . . 57 GLY CA . 28072 1 207 . 1 . 1 57 57 GLY N N 15 109.301 0.004 . 1 . . 4 . . 57 GLY N . 28072 1 208 . 1 . 1 58 58 GLU H H 1 8.482 0.002 . 1 . . 111 . . 58 GLU H . 28072 1 209 . 1 . 1 58 58 GLU CA C 13 56.954 0.005 . 1 . . 389 . . 58 GLU CA . 28072 1 210 . 1 . 1 58 58 GLU CB C 13 30.208 0.002 . 1 . . 388 . . 58 GLU CB . 28072 1 211 . 1 . 1 58 58 GLU N N 15 120.654 0.006 . 1 . . 112 . . 58 GLU N . 28072 1 212 . 1 . 1 59 59 SER H H 1 8.372 0.002 . 1 . . 113 . . 59 SER H . 28072 1 213 . 1 . 1 59 59 SER CA C 13 58.382 . . 1 . . 426 . . 59 SER CA . 28072 1 214 . 1 . 1 59 59 SER CB C 13 63.886 . . 1 . . 425 . . 59 SER CB . 28072 1 215 . 1 . 1 59 59 SER N N 15 115.568 0.006 . 1 . . 114 . . 59 SER N . 28072 1 216 . 1 . 1 60 60 ASN CA C 13 53.762 . . 1 . . 407 . . 60 ASN CA . 28072 1 217 . 1 . 1 60 60 ASN CB C 13 38.759 . . 1 . . 408 . . 60 ASN CB . 28072 1 218 . 1 . 1 61 61 ASP H H 1 8.269 0.002 . 1 . . 135 . . 61 ASP H . 28072 1 219 . 1 . 1 61 61 ASP CA C 13 54.493 0.0 . 1 . . 315 . . 61 ASP CA . 28072 1 220 . 1 . 1 61 61 ASP CB C 13 41.022 0.001 . 1 . . 314 . . 61 ASP CB . 28072 1 221 . 1 . 1 61 61 ASP N N 15 119.235 0.009 . 1 . . 136 . . 61 ASP N . 28072 1 222 . 1 . 1 62 62 GLY H H 1 8.267 0.002 . 1 . . 87 . . 62 GLY H . 28072 1 223 . 1 . 1 62 62 GLY CA C 13 45.659 0.004 . 1 . . 313 . . 62 GLY CA . 28072 1 224 . 1 . 1 62 62 GLY N N 15 108.545 0.003 . 1 . . 88 . . 62 GLY N . 28072 1 225 . 1 . 1 63 63 LYS H H 1 8.032 0.002 . 1 . . 185 . . 63 LYS H . 28072 1 226 . 1 . 1 63 63 LYS CA C 13 56.019 0.001 . 1 . . 311 . . 63 LYS CA . 28072 1 227 . 1 . 1 63 63 LYS CB C 13 33.313 0.001 . 1 . . 312 . . 63 LYS CB . 28072 1 228 . 1 . 1 63 63 LYS N N 15 120.532 0.006 . 1 . . 186 . . 63 LYS N . 28072 1 229 . 1 . 1 64 64 SER H H 1 8.305 0.002 . 1 . . 15 . . 64 SER H . 28072 1 230 . 1 . 1 64 64 SER CA C 13 58.289 0.001 . 1 . . 328 . . 64 SER CA . 28072 1 231 . 1 . 1 64 64 SER CB C 13 64.390 0.001 . 1 . . 329 . . 64 SER CB . 28072 1 232 . 1 . 1 64 64 SER N N 15 117.308 0.004 . 1 . . 16 . . 64 SER N . 28072 1 233 . 1 . 1 65 65 LYS H H 1 8.702 0.002 . 1 . . 137 . . 65 LYS H . 28072 1 234 . 1 . 1 65 65 LYS CA C 13 55.875 0.014 . 1 . . 327 . . 65 LYS CA . 28072 1 235 . 1 . 1 65 65 LYS CB C 13 34.717 0.001 . 1 . . 326 . . 65 LYS CB . 28072 1 236 . 1 . 1 65 65 LYS N N 15 123.084 0.006 . 1 . . 138 . . 65 LYS N . 28072 1 237 . 1 . 1 66 66 VAL H H 1 8.266 0.002 . 1 . . 151 . . 66 VAL H . 28072 1 238 . 1 . 1 66 66 VAL CA C 13 60.693 0.011 . 1 . . 325 . . 66 VAL CA . 28072 1 239 . 1 . 1 66 66 VAL CB C 13 34.491 0.026 . 1 . . 324 . . 66 VAL CB . 28072 1 240 . 1 . 1 66 66 VAL N N 15 122.406 0.003 . 1 . . 152 . . 66 VAL N . 28072 1 241 . 1 . 1 67 67 THR H H 1 8.779 0.003 . 1 . . 193 . . 67 THR H . 28072 1 242 . 1 . 1 67 67 THR CA C 13 61.594 0.008 . 1 . . 322 . . 67 THR CA . 28072 1 243 . 1 . 1 67 67 THR CB C 13 70.303 0.005 . 1 . . 323 . . 67 THR CB . 28072 1 244 . 1 . 1 67 67 THR N N 15 124.705 0.007 . 1 . . 194 . . 67 THR N . 28072 1 245 . 1 . 1 68 68 HIS H H 1 8.891 0.002 . 1 . . 173 . . 68 HIS H . 28072 1 246 . 1 . 1 68 68 HIS CA C 13 54.482 0.007 . 1 . . 321 . . 68 HIS CA . 28072 1 247 . 1 . 1 68 68 HIS CB C 13 32.872 0.006 . 1 . . 320 . . 68 HIS CB . 28072 1 248 . 1 . 1 68 68 HIS N N 15 126.418 0.006 . 1 . . 174 . . 68 HIS N . 28072 1 249 . 1 . 1 69 69 VAL H H 1 9.526 0.002 . 1 . . 175 . . 69 VAL H . 28072 1 250 . 1 . 1 69 69 VAL CA C 13 61.225 0.006 . 1 . . 319 . . 69 VAL CA . 28072 1 251 . 1 . 1 69 69 VAL CB C 13 34.656 0.027 . 1 . . 318 . . 69 VAL CB . 28072 1 252 . 1 . 1 69 69 VAL N N 15 124.922 0.007 . 1 . . 176 . . 69 VAL N . 28072 1 253 . 1 . 1 70 70 MET H H 1 9.078 0.002 . 1 . . 23 . . 70 MET H . 28072 1 254 . 1 . 1 70 70 MET CA C 13 56.042 0.011 . 1 . . 332 . . 70 MET CA . 28072 1 255 . 1 . 1 70 70 MET CB C 13 32.191 0.036 . 1 . . 333 . . 70 MET CB . 28072 1 256 . 1 . 1 70 70 MET N N 15 127.548 0.022 . 1 . . 24 . . 70 MET N . 28072 1 257 . 1 . 1 71 71 ILE H H 1 9.262 0.003 . 1 . . 195 . . 71 ILE H . 28072 1 258 . 1 . 1 71 71 ILE CA C 13 59.754 0.009 . 1 . . 330 . . 71 ILE CA . 28072 1 259 . 1 . 1 71 71 ILE CB C 13 39.916 0.01 . 1 . . 331 . . 71 ILE CB . 28072 1 260 . 1 . 1 71 71 ILE N N 15 126.232 0.015 . 1 . . 196 . . 71 ILE N . 28072 1 261 . 1 . 1 72 72 ARG H H 1 8.727 0.002 . 1 . . 37 . . 72 ARG H . 28072 1 262 . 1 . 1 72 72 ARG CA C 13 55.713 0.009 . 1 . . 373 . . 72 ARG CA . 28072 1 263 . 1 . 1 72 72 ARG CB C 13 31.399 0.01 . 1 . . 374 . . 72 ARG CB . 28072 1 264 . 1 . 1 72 72 ARG N N 15 127.013 0.011 . 1 . . 38 . . 72 ARG N . 28072 1 265 . 1 . 1 73 73 CYS H H 1 8.812 0.002 . 1 . . 197 . . 73 CYS H . 28072 1 266 . 1 . 1 73 73 CYS CA C 13 57.182 0.007 . 1 . . 372 . . 73 CYS CA . 28072 1 267 . 1 . 1 73 73 CYS CB C 13 28.034 0.003 . 1 . . 371 . . 73 CYS CB . 28072 1 268 . 1 . 1 73 73 CYS N N 15 124.871 0.008 . 1 . . 198 . . 73 CYS N . 28072 1 269 . 1 . 1 74 74 GLN H H 1 8.650 0.002 . 1 . . 183 . . 74 GLN H . 28072 1 270 . 1 . 1 74 74 GLN CA C 13 54.980 0.005 . 1 . . 370 . . 74 GLN CA . 28072 1 271 . 1 . 1 74 74 GLN CB C 13 31.473 0.002 . 1 . . 369 . . 74 GLN CB . 28072 1 272 . 1 . 1 74 74 GLN N N 15 127.491 0.005 . 1 . . 184 . . 74 GLN N . 28072 1 273 . 1 . 1 75 75 GLU H H 1 9.332 0.003 . 1 . . 127 . . 75 GLU H . 28072 1 274 . 1 . 1 75 75 GLU CA C 13 57.387 0.01 . 1 . . 368 . . 75 GLU CA . 28072 1 275 . 1 . 1 75 75 GLU CB C 13 27.548 0.004 . 1 . . 367 . . 75 GLU CB . 28072 1 276 . 1 . 1 75 75 GLU N N 15 125.045 0.011 . 1 . . 128 . . 75 GLU N . 28072 1 277 . 1 . 1 76 76 LEU H H 1 8.362 0.002 . 1 . . 73 . . 76 LEU H . 28072 1 278 . 1 . 1 76 76 LEU CA C 13 56.636 0.013 . 1 . . 376 . . 76 LEU CA . 28072 1 279 . 1 . 1 76 76 LEU CB C 13 39.410 0.009 . 1 . . 375 . . 76 LEU CB . 28072 1 280 . 1 . 1 76 76 LEU N N 15 109.182 0.007 . 1 . . 74 . . 76 LEU N . 28072 1 281 . 1 . 1 77 77 LYS H H 1 7.551 0.003 . 1 . . 89 . . 77 LYS H . 28072 1 282 . 1 . 1 77 77 LYS CA C 13 53.978 0.004 . 1 . . 378 . . 77 LYS CA . 28072 1 283 . 1 . 1 77 77 LYS CB C 13 36.271 0.008 . 1 . . 377 . . 77 LYS CB . 28072 1 284 . 1 . 1 77 77 LYS N N 15 117.972 0.008 . 1 . . 90 . . 77 LYS N . 28072 1 285 . 1 . 1 78 78 TYR H H 1 9.333 0.003 . 1 . . 97 . . 78 TYR H . 28072 1 286 . 1 . 1 78 78 TYR CA C 13 56.915 0.017 . 1 . . 379 . . 78 TYR CA . 28072 1 287 . 1 . 1 78 78 TYR CB C 13 42.176 0.019 . 1 . . 380 . . 78 TYR CB . 28072 1 288 . 1 . 1 78 78 TYR N N 15 119.662 0.013 . 1 . . 98 . . 78 TYR N . 28072 1 289 . 1 . 1 79 79 ASP H H 1 9.140 0.002 . 1 . . 103 . . 79 ASP H . 28072 1 290 . 1 . 1 79 79 ASP CA C 13 54.271 . . 1 . . 427 . . 79 ASP CA . 28072 1 291 . 1 . 1 79 79 ASP CB C 13 45.268 . . 1 . . 428 . . 79 ASP CB . 28072 1 292 . 1 . 1 79 79 ASP N N 15 119.476 0.007 . 1 . . 104 . . 79 ASP N . 28072 1 293 . 1 . 1 81 81 GLY CA C 13 45.272 . . 1 . . 409 . . 81 GLY CA . 28072 1 294 . 1 . 1 82 82 GLY H H 1 7.682 0.003 . 1 . . 13 . . 82 GLY H . 28072 1 295 . 1 . 1 82 82 GLY CA C 13 43.885 0.016 . 1 . . 240 . . 82 GLY CA . 28072 1 296 . 1 . 1 82 82 GLY N N 15 107.358 0.005 . 1 . . 14 . . 82 GLY N . 28072 1 297 . 1 . 1 83 83 GLY H H 1 8.383 0.003 . 1 . . 7 . . 83 GLY H . 28072 1 298 . 1 . 1 83 83 GLY CA C 13 45.168 0.008 . 1 . . 239 . . 83 GLY CA . 28072 1 299 . 1 . 1 83 83 GLY N N 15 108.068 0.007 . 1 . . 8 . . 83 GLY N . 28072 1 300 . 1 . 1 84 84 GLU H H 1 8.037 0.003 . 1 . . 157 . . 84 GLU H . 28072 1 301 . 1 . 1 84 84 GLU CA C 13 56.342 0.007 . 1 . . 237 . . 84 GLU CA . 28072 1 302 . 1 . 1 84 84 GLU CB C 13 30.351 0.003 . 1 . . 238 . . 84 GLU CB . 28072 1 303 . 1 . 1 84 84 GLU N N 15 120.987 0.008 . 1 . . 158 . . 84 GLU N . 28072 1 304 . 1 . 1 85 85 ARG H H 1 7.925 0.002 . 1 . . 147 . . 85 ARG H . 28072 1 305 . 1 . 1 85 85 ARG CA C 13 54.389 0.002 . 1 . . 236 . . 85 ARG CA . 28072 1 306 . 1 . 1 85 85 ARG CB C 13 32.859 0.011 . 1 . . 235 . . 85 ARG CB . 28072 1 307 . 1 . 1 85 85 ARG N N 15 119.475 0.004 . 1 . . 148 . . 85 ARG N . 28072 1 308 . 1 . 1 86 86 PHE H H 1 9.420 0.002 . 1 . . 85 . . 86 PHE H . 28072 1 309 . 1 . 1 86 86 PHE CA C 13 57.690 0.006 . 1 . . 234 . . 86 PHE CA . 28072 1 310 . 1 . 1 86 86 PHE CB C 13 43.880 0.01 . 1 . . 233 . . 86 PHE CB . 28072 1 311 . 1 . 1 86 86 PHE N N 15 119.777 0.014 . 1 . . 86 . . 86 PHE N . 28072 1 312 . 1 . 1 87 87 ASP H H 1 10.027 0.003 . 1 . . 119 . . 87 ASP H . 28072 1 313 . 1 . 1 87 87 ASP CA C 13 56.019 0.0 . 1 . . 231 . . 87 ASP CA . 28072 1 314 . 1 . 1 87 87 ASP CB C 13 41.817 0.007 . 1 . . 232 . . 87 ASP CB . 28072 1 315 . 1 . 1 87 87 ASP N N 15 120.604 0.009 . 1 . . 120 . . 87 ASP N . 28072 1 316 . 1 . 1 88 88 SER H H 1 7.594 0.002 . 1 . . 63 . . 88 SER H . 28072 1 317 . 1 . 1 88 88 SER CA C 13 56.501 0.007 . 1 . . 229 . . 88 SER CA . 28072 1 318 . 1 . 1 88 88 SER CB C 13 66.591 0.006 . 1 . . 230 . . 88 SER CB . 28072 1 319 . 1 . 1 88 88 SER N N 15 108.826 0.005 . 1 . . 64 . . 88 SER N . 28072 1 320 . 1 . 1 89 89 LEU H H 1 8.717 0.002 . 1 . . 43 . . 89 LEU H . 28072 1 321 . 1 . 1 89 89 LEU CA C 13 57.192 0.012 . 1 . . 227 . . 89 LEU CA . 28072 1 322 . 1 . 1 89 89 LEU CB C 13 42.237 0.001 . 1 . . 228 . . 89 LEU CB . 28072 1 323 . 1 . 1 89 89 LEU N N 15 122.287 0.008 . 1 . . 44 . . 89 LEU N . 28072 1 324 . 1 . 1 90 90 THR H H 1 7.965 0.002 . 1 . . 179 . . 90 THR H . 28072 1 325 . 1 . 1 90 90 THR CA C 13 67.230 0.0 . 1 . . 226 . . 90 THR CA . 28072 1 326 . 1 . 1 90 90 THR CB C 13 68.758 0.007 . 1 . . 225 . . 90 THR CB . 28072 1 327 . 1 . 1 90 90 THR N N 15 114.751 0.011 . 1 . . 180 . . 90 THR N . 28072 1 328 . 1 . 1 91 91 ASP H H 1 7.768 0.003 . 1 . . 5 . . 91 ASP H . 28072 1 329 . 1 . 1 91 91 ASP CA C 13 57.275 0.002 . 1 . . 223 . . 91 ASP CA . 28072 1 330 . 1 . 1 91 91 ASP CB C 13 40.594 0.01 . 1 . . 224 . . 91 ASP CB . 28072 1 331 . 1 . 1 91 91 ASP N N 15 121.108 0.004 . 1 . . 6 . . 91 ASP N . 28072 1 332 . 1 . 1 92 92 LEU H H 1 7.013 0.002 . 1 . . 31 . . 92 LEU H . 28072 1 333 . 1 . 1 92 92 LEU CA C 13 59.015 0.003 . 1 . . 221 . . 92 LEU CA . 28072 1 334 . 1 . 1 92 92 LEU CB C 13 42.142 0.013 . 1 . . 222 . . 92 LEU CB . 28072 1 335 . 1 . 1 92 92 LEU N N 15 122.530 0.003 . 1 . . 32 . . 92 LEU N . 28072 1 336 . 1 . 1 93 93 VAL H H 1 8.055 0.003 . 1 . . 187 . . 93 VAL H . 28072 1 337 . 1 . 1 93 93 VAL CA C 13 67.410 0.005 . 1 . . 219 . . 93 VAL CA . 28072 1 338 . 1 . 1 93 93 VAL CB C 13 31.452 0.002 . 1 . . 220 . . 93 VAL CB . 28072 1 339 . 1 . 1 93 93 VAL N N 15 120.298 0.023 . 1 . . 188 . . 93 VAL N . 28072 1 340 . 1 . 1 94 94 GLU H H 1 8.249 0.002 . 1 . . 95 . . 94 GLU H . 28072 1 341 . 1 . 1 94 94 GLU CA C 13 59.112 0.001 . 1 . . 218 . . 94 GLU CA . 28072 1 342 . 1 . 1 94 94 GLU CB C 13 29.117 0.0 . 1 . . 217 . . 94 GLU CB . 28072 1 343 . 1 . 1 94 94 GLU N N 15 116.000 0.011 . 1 . . 96 . . 94 GLU N . 28072 1 344 . 1 . 1 95 95 HIS H H 1 7.721 0.002 . 1 . . 167 . . 95 HIS H . 28072 1 345 . 1 . 1 95 95 HIS CA C 13 60.859 0.012 . 1 . . 215 . . 95 HIS CA . 28072 1 346 . 1 . 1 95 95 HIS CB C 13 31.335 0.006 . 1 . . 216 . . 95 HIS CB . 28072 1 347 . 1 . 1 95 95 HIS N N 15 118.886 0.016 . 1 . . 168 . . 95 HIS N . 28072 1 348 . 1 . 1 96 96 TYR H H 1 7.846 0.003 . 1 . . 1 . . 96 TYR H . 28072 1 349 . 1 . 1 96 96 TYR CA C 13 61.505 0.005 . 1 . . 336 . . 96 TYR CA . 28072 1 350 . 1 . 1 96 96 TYR CB C 13 36.966 0.004 . 1 . . 337 . . 96 TYR CB . 28072 1 351 . 1 . 1 96 96 TYR N N 15 117.541 0.009 . 1 . . 2 . . 96 TYR N . 28072 1 352 . 1 . 1 97 97 LYS H H 1 7.972 0.002 . 1 . . 205 . . 97 LYS H . 28072 1 353 . 1 . 1 97 97 LYS CA C 13 59.174 0.001 . 1 . . 334 . . 97 LYS CA . 28072 1 354 . 1 . 1 97 97 LYS CB C 13 33.174 0.011 . 1 . . 335 . . 97 LYS CB . 28072 1 355 . 1 . 1 97 97 LYS N N 15 120.913 0.011 . 1 . . 206 . . 97 LYS N . 28072 1 356 . 1 . 1 98 98 LYS H H 1 6.893 0.002 . 1 . . 41 . . 98 LYS H . 28072 1 357 . 1 . 1 98 98 LYS CA C 13 57.099 0.012 . 1 . . 355 . . 98 LYS CA . 28072 1 358 . 1 . 1 98 98 LYS CB C 13 34.004 0.005 . 1 . . 356 . . 98 LYS CB . 28072 1 359 . 1 . 1 98 98 LYS N N 15 116.698 0.01 . 1 . . 42 . . 98 LYS N . 28072 1 360 . 1 . 1 99 99 ASN H H 1 7.571 0.002 . 1 . . 55 . . 99 ASN H . 28072 1 361 . 1 . 1 99 99 ASN CA C 13 50.490 . . 1 . . 429 . . 99 ASN CA . 28072 1 362 . 1 . 1 99 99 ASN CB C 13 40.264 . . 1 . . 430 . . 99 ASN CB . 28072 1 363 . 1 . 1 99 99 ASN N N 15 118.106 0.018 . 1 . . 56 . . 99 ASN N . 28072 1 364 . 1 . 1 100 100 PRO CA C 13 63.416 . . 1 . . 410 . . 100 PRO CA . 28072 1 365 . 1 . 1 100 100 PRO CB C 13 32.421 . . 1 . . 411 . . 100 PRO CB . 28072 1 366 . 1 . 1 101 101 MET H H 1 8.742 0.002 . 1 . . 81 . . 101 MET H . 28072 1 367 . 1 . 1 101 101 MET CA C 13 55.714 0.004 . 1 . . 350 . . 101 MET CA . 28072 1 368 . 1 . 1 101 101 MET CB C 13 35.986 0.001 . 1 . . 349 . . 101 MET CB . 28072 1 369 . 1 . 1 101 101 MET N N 15 121.507 0.01 . 1 . . 82 . . 101 MET N . 28072 1 370 . 1 . 1 102 102 VAL H H 1 8.521 0.003 . 1 . . 65 . . 102 VAL H . 28072 1 371 . 1 . 1 102 102 VAL CA C 13 61.236 0.004 . 1 . . 348 . . 102 VAL CA . 28072 1 372 . 1 . 1 102 102 VAL CB C 13 34.198 0.021 . 1 . . 347 . . 102 VAL CB . 28072 1 373 . 1 . 1 102 102 VAL N N 15 121.419 0.012 . 1 . . 66 . . 102 VAL N . 28072 1 374 . 1 . 1 103 103 GLU H H 1 8.659 0.002 . 1 . . 109 . . 103 GLU H . 28072 1 375 . 1 . 1 103 103 GLU CA C 13 56.273 0.022 . 1 . . 346 . . 103 GLU CA . 28072 1 376 . 1 . 1 103 103 GLU CB C 13 31.362 0.006 . 1 . . 345 . . 103 GLU CB . 28072 1 377 . 1 . 1 103 103 GLU N N 15 125.175 0.02 . 1 . . 110 . . 103 GLU N . 28072 1 378 . 1 . 1 104 104 THR H H 1 8.621 0.004 . 1 . . 51 . . 104 THR H . 28072 1 379 . 1 . 1 104 104 THR CA C 13 65.853 . . 1 . . 432 . . 104 THR CA . 28072 1 380 . 1 . 1 104 104 THR CB C 13 68.776 . . 1 . . 431 . . 104 THR CB . 28072 1 381 . 1 . 1 104 104 THR N N 15 116.462 0.018 . 1 . . 52 . . 104 THR N . 28072 1 382 . 1 . 1 105 105 LEU CA C 13 55.896 . . 1 . . 412 . . 105 LEU CA . 28072 1 383 . 1 . 1 105 105 LEU CB C 13 41.260 . . 1 . . 413 . . 105 LEU CB . 28072 1 384 . 1 . 1 106 106 GLY H H 1 8.140 0.003 . 1 . . 117 . . 106 GLY H . 28072 1 385 . 1 . 1 106 106 GLY CA C 13 45.276 0.005 . 1 . . 344 . . 106 GLY CA . 28072 1 386 . 1 . 1 106 106 GLY N N 15 106.918 0.008 . 1 . . 118 . . 106 GLY N . 28072 1 387 . 1 . 1 107 107 THR H H 1 7.691 0.003 . 1 . . 61 . . 107 THR H . 28072 1 388 . 1 . 1 107 107 THR CA C 13 63.015 0.022 . 1 . . 343 . . 107 THR CA . 28072 1 389 . 1 . 1 107 107 THR CB C 13 69.251 0.009 . 1 . . 342 . . 107 THR CB . 28072 1 390 . 1 . 1 107 107 THR N N 15 116.410 0.046 . 1 . . 62 . . 107 THR N . 28072 1 391 . 1 . 1 108 108 VAL H H 1 8.557 0.003 . 1 . . 207 . . 108 VAL H . 28072 1 392 . 1 . 1 108 108 VAL CA C 13 62.367 0.012 . 1 . . 340 . . 108 VAL CA . 28072 1 393 . 1 . 1 108 108 VAL CB C 13 32.633 0.084 . 1 . . 341 . . 108 VAL CB . 28072 1 394 . 1 . 1 108 108 VAL N N 15 125.819 0.019 . 1 . . 208 . . 108 VAL N . 28072 1 395 . 1 . 1 109 109 LEU H H 1 9.041 0.004 . 1 . . 123 . . 109 LEU H . 28072 1 396 . 1 . 1 109 109 LEU CA C 13 53.242 0.01 . 1 . . 338 . . 109 LEU CA . 28072 1 397 . 1 . 1 109 109 LEU CB C 13 41.032 0.035 . 1 . . 339 . . 109 LEU CB . 28072 1 398 . 1 . 1 109 109 LEU N N 15 130.078 0.011 . 1 . . 124 . . 109 LEU N . 28072 1 399 . 1 . 1 110 110 GLN H H 1 7.593 0.002 . 1 . . 45 . . 110 GLN H . 28072 1 400 . 1 . 1 110 110 GLN CA C 13 55.258 0.002 . 1 . . 392 . . 110 GLN CA . 28072 1 401 . 1 . 1 110 110 GLN CB C 13 30.436 0.004 . 1 . . 393 . . 110 GLN CB . 28072 1 402 . 1 . 1 110 110 GLN N N 15 122.077 0.003 . 1 . . 46 . . 110 GLN N . 28072 1 403 . 1 . 1 111 111 LEU H H 1 8.653 0.003 . 1 . . 181 . . 111 LEU H . 28072 1 404 . 1 . 1 111 111 LEU CA C 13 53.723 0.001 . 1 . . 391 . . 111 LEU CA . 28072 1 405 . 1 . 1 111 111 LEU CB C 13 39.958 0.002 . 1 . . 390 . . 111 LEU CB . 28072 1 406 . 1 . 1 111 111 LEU N N 15 124.164 0.011 . 1 . . 182 . . 111 LEU N . 28072 1 407 . 1 . 1 112 112 LYS H H 1 9.318 0.002 . 1 . . 139 . . 112 LYS H . 28072 1 408 . 1 . 1 112 112 LYS CA C 13 57.522 0.0 . 1 . . 396 . . 112 LYS CA . 28072 1 409 . 1 . 1 112 112 LYS CB C 13 33.439 0.006 . 1 . . 397 . . 112 LYS CB . 28072 1 410 . 1 . 1 112 112 LYS N N 15 122.998 0.011 . 1 . . 140 . . 112 LYS N . 28072 1 411 . 1 . 1 113 113 GLN H H 1 7.562 0.002 . 1 . . 165 . . 113 GLN H . 28072 1 412 . 1 . 1 113 113 GLN CA C 13 53.437 . . 1 . . 433 . . 113 GLN CA . 28072 1 413 . 1 . 1 113 113 GLN CB C 13 28.812 . . 1 . . 434 . . 113 GLN CB . 28072 1 414 . 1 . 1 113 113 GLN N N 15 114.791 0.01 . 1 . . 166 . . 113 GLN N . 28072 1 415 . 1 . 1 114 114 PRO CA C 13 61.536 . . 1 . . 414 . . 114 PRO CA . 28072 1 416 . 1 . 1 114 114 PRO CB C 13 32.896 . . 1 . . 415 . . 114 PRO CB . 28072 1 417 . 1 . 1 115 115 LEU H H 1 8.576 0.002 . 1 . . 145 . . 115 LEU H . 28072 1 418 . 1 . 1 115 115 LEU CA C 13 54.035 0.009 . 1 . . 386 . . 115 LEU CA . 28072 1 419 . 1 . 1 115 115 LEU CB C 13 41.691 0.008 . 1 . . 385 . . 115 LEU CB . 28072 1 420 . 1 . 1 115 115 LEU N N 15 125.675 0.01 . 1 . . 146 . . 115 LEU N . 28072 1 421 . 1 . 1 116 116 ASN H H 1 8.530 0.003 . 1 . . 155 . . 116 ASN H . 28072 1 422 . 1 . 1 116 116 ASN CA C 13 52.985 0.01 . 1 . . 383 . . 116 ASN CA . 28072 1 423 . 1 . 1 116 116 ASN CB C 13 39.691 0.003 . 1 . . 384 . . 116 ASN CB . 28072 1 424 . 1 . 1 116 116 ASN N N 15 125.089 0.012 . 1 . . 156 . . 116 ASN N . 28072 1 425 . 1 . 1 117 117 THR H H 1 8.534 0.002 . 1 . . 201 . . 117 THR H . 28072 1 426 . 1 . 1 117 117 THR CA C 13 61.543 0.003 . 1 . . 381 . . 117 THR CA . 28072 1 427 . 1 . 1 117 117 THR CB C 13 69.765 0.0 . 1 . . 382 . . 117 THR CB . 28072 1 428 . 1 . 1 117 117 THR N N 15 113.626 0.01 . 1 . . 202 . . 117 THR N . 28072 1 429 . 1 . 1 118 118 THR H H 1 8.247 0.002 . 1 . . 107 . . 118 THR H . 28072 1 430 . 1 . 1 118 118 THR CA C 13 61.804 0.027 . 1 . . 395 . . 118 THR CA . 28072 1 431 . 1 . 1 118 118 THR CB C 13 69.751 0.011 . 1 . . 394 . . 118 THR CB . 28072 1 432 . 1 . 1 118 118 THR N N 15 115.158 0.003 . 1 . . 108 . . 118 THR N . 28072 1 433 . 1 . 1 119 119 ARG H H 1 7.883 0.002 . 1 . . 141 . . 119 ARG H . 28072 1 434 . 1 . 1 119 119 ARG CA C 13 57.633 . . 1 . . 435 . . 119 ARG CA . 28072 1 435 . 1 . 1 119 119 ARG CB C 13 31.495 . . 1 . . 436 . . 119 ARG CB . 28072 1 436 . 1 . 1 119 119 ARG N N 15 128.205 0.006 . 1 . . 142 . . 119 ARG N . 28072 1 stop_ save_