data_53258 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53258 _Entry.Title ; Backbone 1H and 15N chemical shift assignments for the C-Terminal SH2 domain of SHP2 bound to doubly phosphorylated Gab1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-07-05 _Entry.Accession_date 2025-07-05 _Entry.Last_release_date 2025-07-29 _Entry.Original_release_date 2025-07-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Lisa Machner . . . . 53258 2 Alaa Shaikhqasem . . . . 53258 3 Farzad Hamdi . . . . 53258 4 Tobias Gruber . . . . 53258 5 Felix Wiebe . . . . 53258 6 Constanze Breithaupt . . . . 53258 7 Judith Kniest . . . . 53258 8 Marc Lewitzky . . . . 53258 9 Christoph Parthier . . . . 53258 10 Fotios Kyrilis . . . . 53258 11 Jochen Balbach . . . . 53258 12 Panagiotis Kastritis . . . . 53258 13 Stephan Feller . . . . 53258 14 Milton Stubbs . . II . 53258 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53258 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 113 53258 '1H chemical shifts' 113 53258 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 . . 2025-12-16 . original BMRB . 53258 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53252 '15N 1H backbone chemical shifts of N-Sh2 domain of Shp2 free' 53258 BMRB 53253 '1H 15N backbone chemical shifts 2pY Gab1 617-684' 53258 BMRB 53254 '1H, 15N N-SH2 of Gab1 bound to 2pY-Gab1 617-684' 53258 BMRB 53255 '1H 15N backbone chemical Shifts of 2pY Gab1 617-684 bound to N-SH2' 53258 BMRB 53256 '1H 15N backbone chemical shifts of 2pY Gab1 617-684 bound to C-SH2 domain of Shp2' 53258 BMRB 53257 '1H, 15N Backbone chemical shifts of free C-SH2 domain of Shp2' 53258 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53258 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Mechanism of SHP2 activation by bis-Tyr-phosphorylated Gab1 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Lisa Machner . . . . 53258 1 2 Alaa Shaikhqasem . . . . 53258 1 3 Farzad Hamdi . . . . 53258 1 4 Tobias Gruber . . . . 53258 1 5 Felix Wiebe . . . . 53258 1 6 Constanze Breithaupt . . . . 53258 1 7 Judith Kniest . . . . 53258 1 8 Marc Lewitzky . . . . 53258 1 9 Christoph Parthier . . . . 53258 1 10 Fotios Kyrilis . . . . 53258 1 11 Jochen Balbach . . . . 53258 1 12 Panagiotis Kastritis . . . . 53258 1 13 Stephan Feller . . . . 53258 1 14 Milton Stubbs . . II . 53258 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53258 _Assembly.ID 1 _Assembly.Name 'C-SH2 domain of Shp2 in complex with Gab1' _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 no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Shp2 C-SH2' 1 $entity_1 . . yes native no no . . . 53258 1 2 Gab1 2 $entity_2 . . no native yes no . . . 53258 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53258 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ELKYPLNCADPTSERWFHGH LSGKEAEKLLTEKGKHGSFL VRESQSHPGDFVLSVRTGDD KGESNDGKSKVTHVMIRCQE LKYDVGGGERFDSLTDLVEH YKKNPMVETLGTVLQLKQPL NTTR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 124 _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 . _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 97 GLU . 53258 1 2 98 LEU . 53258 1 3 99 LYS . 53258 1 4 100 TYR . 53258 1 5 101 PRO . 53258 1 6 102 LEU . 53258 1 7 103 ASN . 53258 1 8 104 CYS . 53258 1 9 105 ALA . 53258 1 10 106 ASP . 53258 1 11 107 PRO . 53258 1 12 108 THR . 53258 1 13 109 SER . 53258 1 14 110 GLU . 53258 1 15 111 ARG . 53258 1 16 112 TRP . 53258 1 17 113 PHE . 53258 1 18 114 HIS . 53258 1 19 115 GLY . 53258 1 20 116 HIS . 53258 1 21 117 LEU . 53258 1 22 118 SER . 53258 1 23 119 GLY . 53258 1 24 120 LYS . 53258 1 25 121 GLU . 53258 1 26 122 ALA . 53258 1 27 123 GLU . 53258 1 28 124 LYS . 53258 1 29 125 LEU . 53258 1 30 126 LEU . 53258 1 31 127 THR . 53258 1 32 128 GLU . 53258 1 33 129 LYS . 53258 1 34 130 GLY . 53258 1 35 131 LYS . 53258 1 36 132 HIS . 53258 1 37 133 GLY . 53258 1 38 134 SER . 53258 1 39 135 PHE . 53258 1 40 136 LEU . 53258 1 41 137 VAL . 53258 1 42 138 ARG . 53258 1 43 139 GLU . 53258 1 44 140 SER . 53258 1 45 141 GLN . 53258 1 46 142 SER . 53258 1 47 143 HIS . 53258 1 48 144 PRO . 53258 1 49 145 GLY . 53258 1 50 146 ASP . 53258 1 51 147 PHE . 53258 1 52 148 VAL . 53258 1 53 149 LEU . 53258 1 54 150 SER . 53258 1 55 151 VAL . 53258 1 56 152 ARG . 53258 1 57 153 THR . 53258 1 58 154 GLY . 53258 1 59 155 ASP . 53258 1 60 156 ASP . 53258 1 61 157 LYS . 53258 1 62 158 GLY . 53258 1 63 159 GLU . 53258 1 64 160 SER . 53258 1 65 161 ASN . 53258 1 66 162 ASP . 53258 1 67 163 GLY . 53258 1 68 164 LYS . 53258 1 69 165 SER . 53258 1 70 166 LYS . 53258 1 71 167 VAL . 53258 1 72 168 THR . 53258 1 73 169 HIS . 53258 1 74 170 VAL . 53258 1 75 171 MET . 53258 1 76 172 ILE . 53258 1 77 173 ARG . 53258 1 78 174 CYS . 53258 1 79 175 GLN . 53258 1 80 176 GLU . 53258 1 81 177 LEU . 53258 1 82 178 LYS . 53258 1 83 179 TYR . 53258 1 84 180 ASP . 53258 1 85 181 VAL . 53258 1 86 182 GLY . 53258 1 87 183 GLY . 53258 1 88 184 GLY . 53258 1 89 185 GLU . 53258 1 90 186 ARG . 53258 1 91 187 PHE . 53258 1 92 188 ASP . 53258 1 93 189 SER . 53258 1 94 190 LEU . 53258 1 95 191 THR . 53258 1 96 192 ASP . 53258 1 97 193 LEU . 53258 1 98 194 VAL . 53258 1 99 195 GLU . 53258 1 100 196 HIS . 53258 1 101 197 TYR . 53258 1 102 198 LYS . 53258 1 103 199 LYS . 53258 1 104 200 ASN . 53258 1 105 201 PRO . 53258 1 106 202 MET . 53258 1 107 203 VAL . 53258 1 108 204 GLU . 53258 1 109 205 THR . 53258 1 110 206 LEU . 53258 1 111 207 GLY . 53258 1 112 208 THR . 53258 1 113 209 VAL . 53258 1 114 210 LEU . 53258 1 115 211 GLN . 53258 1 116 212 LEU . 53258 1 117 213 LYS . 53258 1 118 214 GLN . 53258 1 119 215 PRO . 53258 1 120 216 LEU . 53258 1 121 217 ASN . 53258 1 122 218 THR . 53258 1 123 219 THR . 53258 1 124 220 ARG . 53258 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 . GLU 1 1 53258 1 . LEU 2 2 53258 1 . LYS 3 3 53258 1 . TYR 4 4 53258 1 . PRO 5 5 53258 1 . LEU 6 6 53258 1 . ASN 7 7 53258 1 . CYS 8 8 53258 1 . ALA 9 9 53258 1 . ASP 10 10 53258 1 . PRO 11 11 53258 1 . THR 12 12 53258 1 . SER 13 13 53258 1 . GLU 14 14 53258 1 . ARG 15 15 53258 1 . TRP 16 16 53258 1 . PHE 17 17 53258 1 . HIS 18 18 53258 1 . GLY 19 19 53258 1 . HIS 20 20 53258 1 . LEU 21 21 53258 1 . SER 22 22 53258 1 . GLY 23 23 53258 1 . LYS 24 24 53258 1 . GLU 25 25 53258 1 . ALA 26 26 53258 1 . GLU 27 27 53258 1 . LYS 28 28 53258 1 . LEU 29 29 53258 1 . LEU 30 30 53258 1 . THR 31 31 53258 1 . GLU 32 32 53258 1 . LYS 33 33 53258 1 . GLY 34 34 53258 1 . LYS 35 35 53258 1 . HIS 36 36 53258 1 . GLY 37 37 53258 1 . SER 38 38 53258 1 . PHE 39 39 53258 1 . LEU 40 40 53258 1 . VAL 41 41 53258 1 . ARG 42 42 53258 1 . GLU 43 43 53258 1 . SER 44 44 53258 1 . GLN 45 45 53258 1 . SER 46 46 53258 1 . HIS 47 47 53258 1 . PRO 48 48 53258 1 . GLY 49 49 53258 1 . ASP 50 50 53258 1 . PHE 51 51 53258 1 . VAL 52 52 53258 1 . LEU 53 53 53258 1 . SER 54 54 53258 1 . VAL 55 55 53258 1 . ARG 56 56 53258 1 . THR 57 57 53258 1 . GLY 58 58 53258 1 . ASP 59 59 53258 1 . ASP 60 60 53258 1 . LYS 61 61 53258 1 . GLY 62 62 53258 1 . GLU 63 63 53258 1 . SER 64 64 53258 1 . ASN 65 65 53258 1 . ASP 66 66 53258 1 . GLY 67 67 53258 1 . LYS 68 68 53258 1 . SER 69 69 53258 1 . LYS 70 70 53258 1 . VAL 71 71 53258 1 . THR 72 72 53258 1 . HIS 73 73 53258 1 . VAL 74 74 53258 1 . MET 75 75 53258 1 . ILE 76 76 53258 1 . ARG 77 77 53258 1 . CYS 78 78 53258 1 . GLN 79 79 53258 1 . GLU 80 80 53258 1 . LEU 81 81 53258 1 . LYS 82 82 53258 1 . TYR 83 83 53258 1 . ASP 84 84 53258 1 . VAL 85 85 53258 1 . GLY 86 86 53258 1 . GLY 87 87 53258 1 . GLY 88 88 53258 1 . GLU 89 89 53258 1 . ARG 90 90 53258 1 . PHE 91 91 53258 1 . ASP 92 92 53258 1 . SER 93 93 53258 1 . LEU 94 94 53258 1 . THR 95 95 53258 1 . ASP 96 96 53258 1 . LEU 97 97 53258 1 . VAL 98 98 53258 1 . GLU 99 99 53258 1 . HIS 100 100 53258 1 . TYR 101 101 53258 1 . LYS 102 102 53258 1 . LYS 103 103 53258 1 . ASN 104 104 53258 1 . PRO 105 105 53258 1 . MET 106 106 53258 1 . VAL 107 107 53258 1 . GLU 108 108 53258 1 . THR 109 109 53258 1 . LEU 110 110 53258 1 . GLY 111 111 53258 1 . THR 112 112 53258 1 . VAL 113 113 53258 1 . LEU 114 114 53258 1 . GLN 115 115 53258 1 . LEU 116 116 53258 1 . LYS 117 117 53258 1 . GLN 118 118 53258 1 . PRO 119 119 53258 1 . LEU 120 120 53258 1 . ASN 121 121 53258 1 . THR 122 122 53258 1 . THR 123 123 53258 1 . ARG 124 124 53258 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53258 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; IKPKGDKQVEYLDLDLDSGK STPPRKQKSSGSGSSVADER VDYVVVDQQKTLALKSTREA WTDGRQST ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'both tyrosines are phosphorylated' _Entity.Ambiguous_conformational_states yes _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ILE . 53258 2 2 . LYS . 53258 2 3 . PRO . 53258 2 4 . LYS . 53258 2 5 . GLY . 53258 2 6 . ASP . 53258 2 7 . LYS . 53258 2 8 . GLN . 53258 2 9 . VAL . 53258 2 10 . GLU . 53258 2 11 . TYR . 53258 2 12 . LEU . 53258 2 13 . ASP . 53258 2 14 . LEU . 53258 2 15 . ASP . 53258 2 16 . LEU . 53258 2 17 . ASP . 53258 2 18 . SER . 53258 2 19 . GLY . 53258 2 20 . LYS . 53258 2 21 . SER . 53258 2 22 . THR . 53258 2 23 . PRO . 53258 2 24 . PRO . 53258 2 25 . ARG . 53258 2 26 . LYS . 53258 2 27 . GLN . 53258 2 28 . LYS . 53258 2 29 . SER . 53258 2 30 . SER . 53258 2 31 . GLY . 53258 2 32 . SER . 53258 2 33 . GLY . 53258 2 34 . SER . 53258 2 35 . SER . 53258 2 36 . VAL . 53258 2 37 . ALA . 53258 2 38 . ASP . 53258 2 39 . GLU . 53258 2 40 . ARG . 53258 2 41 . VAL . 53258 2 42 . ASP . 53258 2 43 . TYR . 53258 2 44 . VAL . 53258 2 45 . VAL . 53258 2 46 . VAL . 53258 2 47 . ASP . 53258 2 48 . GLN . 53258 2 49 . GLN . 53258 2 50 . LYS . 53258 2 51 . THR . 53258 2 52 . LEU . 53258 2 53 . ALA . 53258 2 54 . LEU . 53258 2 55 . LYS . 53258 2 56 . SER . 53258 2 57 . THR . 53258 2 58 . ARG . 53258 2 59 . GLU . 53258 2 60 . ALA . 53258 2 61 . TRP . 53258 2 62 . THR . 53258 2 63 . ASP . 53258 2 64 . GLY . 53258 2 65 . ARG . 53258 2 66 . GLN . 53258 2 67 . SER . 53258 2 68 . THR . 53258 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 . ILE 1 1 53258 2 . LYS 2 2 53258 2 . PRO 3 3 53258 2 . LYS 4 4 53258 2 . GLY 5 5 53258 2 . ASP 6 6 53258 2 . LYS 7 7 53258 2 . GLN 8 8 53258 2 . VAL 9 9 53258 2 . GLU 10 10 53258 2 . TYR 11 11 53258 2 . LEU 12 12 53258 2 . ASP 13 13 53258 2 . LEU 14 14 53258 2 . ASP 15 15 53258 2 . LEU 16 16 53258 2 . ASP 17 17 53258 2 . SER 18 18 53258 2 . GLY 19 19 53258 2 . LYS 20 20 53258 2 . SER 21 21 53258 2 . THR 22 22 53258 2 . PRO 23 23 53258 2 . PRO 24 24 53258 2 . ARG 25 25 53258 2 . LYS 26 26 53258 2 . GLN 27 27 53258 2 . LYS 28 28 53258 2 . SER 29 29 53258 2 . SER 30 30 53258 2 . GLY 31 31 53258 2 . SER 32 32 53258 2 . GLY 33 33 53258 2 . SER 34 34 53258 2 . SER 35 35 53258 2 . VAL 36 36 53258 2 . ALA 37 37 53258 2 . ASP 38 38 53258 2 . GLU 39 39 53258 2 . ARG 40 40 53258 2 . VAL 41 41 53258 2 . ASP 42 42 53258 2 . TYR 43 43 53258 2 . VAL 44 44 53258 2 . VAL 45 45 53258 2 . VAL 46 46 53258 2 . ASP 47 47 53258 2 . GLN 48 48 53258 2 . GLN 49 49 53258 2 . LYS 50 50 53258 2 . THR 51 51 53258 2 . LEU 52 52 53258 2 . ALA 53 53 53258 2 . LEU 54 54 53258 2 . LYS 55 55 53258 2 . SER 56 56 53258 2 . THR 57 57 53258 2 . ARG 58 58 53258 2 . GLU 59 59 53258 2 . ALA 60 60 53258 2 . TRP 61 61 53258 2 . THR 62 62 53258 2 . ASP 63 63 53258 2 . GLY 64 64 53258 2 . ARG 65 65 53258 2 . GLN 66 66 53258 2 . SER 67 67 53258 2 . THR 68 68 53258 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53258 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 53258 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53258 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . plasmid . . pETSumo . . . 53258 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53258 _Sample.ID 1 _Sample.Name '1H,15N, 13C- C-SH2 and 1.5 molare excess 2pY-Gab1 617-684' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Shp2 C-SH2 domain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 750 . . uM . . . . 53258 1 2 'Gab1 617-684 2pY' 'natural abundance' . . 2 $entity_2 . . 1.125 . . mM . . . . 53258 1 3 'Bis Tris / HCl' 'natural abundance' . . . . . . 20 . . mM . . . . 53258 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 53258 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53258 _Sample_condition_list.ID 1 _Sample_condition_list.Name normal _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' 0.05 . M 53258 1 pH 6.0 . pH 53258 1 pressure 1 . atm 53258 1 temperature 273.15 . K 53258 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53258 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53258 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53258 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53258 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53258 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53258 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '1H, 15N C-Sh2 domain bound to 2pY-Gab1' _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53258 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53258 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53258 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H, 15N C-Sh2 domain bound to 2pY-Gab1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 53258 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 $software_1 . . 53258 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 8 8 CYS H H 1 8.37802 0.08898 . 1 . . . . . 104 CYS H . 53258 1 2 . 1 . 1 8 8 CYS N N 15 117.13726 0.42932 . 1 . . . . . 104 CYS N . 53258 1 3 . 1 . 1 9 9 ALA H H 1 8.28118 0.0629 . 1 . . . . . 105 ALA H . 53258 1 4 . 1 . 1 9 9 ALA N N 15 122.59297 0.83827 . 1 . . . . . 105 ALA N . 53258 1 5 . 1 . 1 10 10 ASP H H 1 8.06144 0.04617 . 1 . . . . . 106 ASP H . 53258 1 6 . 1 . 1 10 10 ASP N N 15 117.66944 0.48796 . 1 . . . . . 106 ASP N . 53258 1 7 . 1 . 1 12 12 THR H H 1 7.29303 0.05549 . 1 . . . . . 108 THR H . 53258 1 8 . 1 . 1 12 12 THR N N 15 106.66769 0.45038 . 1 . . . . . 108 THR N . 53258 1 9 . 1 . 1 13 13 SER H H 1 7.80687 0.05984 . 1 . . . . . 109 SER H . 53258 1 10 . 1 . 1 13 13 SER N N 15 113.76904 0.50252 . 1 . . . . . 109 SER N . 53258 1 11 . 1 . 1 14 14 GLU H H 1 7.4867 0.02684 . 1 . . . . . 110 GLU H . 53258 1 12 . 1 . 1 14 14 GLU N N 15 118.53536 0.58939 . 1 . . . . . 110 GLU N . 53258 1 13 . 1 . 1 15 15 ARG H H 1 8.68025 0.04175 . 1 . . . . . 111 ARG H . 53258 1 14 . 1 . 1 15 15 ARG N N 15 116.67726 0.47834 . 1 . . . . . 111 ARG N . 53258 1 15 . 1 . 1 16 16 TRP H H 1 6.17022 0.03009 . 1 . . . . . 112 TRP H . 53258 1 16 . 1 . 1 16 16 TRP N N 15 106.04755 0.4408 . 1 . . . . . 112 TRP N . 53258 1 17 . 1 . 1 17 17 PHE H H 1 7.58517 0.05887 . 1 . . . . . 113 PHE H . 53258 1 18 . 1 . 1 17 17 PHE N N 15 120.50269 0.3603 . 1 . . . . . 113 PHE N . 53258 1 19 . 1 . 1 18 18 HIS H H 1 9.02466 0.04935 . 1 . . . . . 114 HIS H . 53258 1 20 . 1 . 1 18 18 HIS N N 15 122.61635 0.43055 . 1 . . . . . 114 HIS N . 53258 1 21 . 1 . 1 19 19 GLY H H 1 5.43046 0.02392 . 1 . . . . . 115 GLY H . 53258 1 22 . 1 . 1 19 19 GLY N N 15 101.06699 0.11187 . 1 . . . . . 115 GLY N . 53258 1 23 . 1 . 1 20 20 HIS H H 1 8.79016 0.08058 . 1 . . . . . 116 HIS H . 53258 1 24 . 1 . 1 20 20 HIS N N 15 122.9819 0.4938 . 1 . . . . . 116 HIS N . 53258 1 25 . 1 . 1 21 21 LEU H H 1 7.55115 0.04868 . 1 . . . . . 117 LEU H . 53258 1 26 . 1 . 1 21 21 LEU N N 15 125.24286 0.60593 . 1 . . . . . 117 LEU N . 53258 1 27 . 1 . 1 22 22 SER H H 1 8.87351 0.06147 . 1 . . . . . 118 SER H . 53258 1 28 . 1 . 1 22 22 SER N N 15 120.20995 0.45047 . 1 . . . . . 118 SER N . 53258 1 29 . 1 . 1 23 23 GLY H H 1 10.0836 0.06047 . 1 . . . . . 119 GLY H . 53258 1 30 . 1 . 1 23 23 GLY N N 15 107.36429 0.40183 . 1 . . . . . 119 GLY N . 53258 1 31 . 1 . 1 24 24 LYS H H 1 8.48267 0.07052 . 1 . . . . . 120 LYS H . 53258 1 32 . 1 . 1 24 24 LYS N N 15 117.91937 0.39297 . 1 . . . . . 120 LYS N . 53258 1 33 . 1 . 1 25 25 GLU H H 1 7.73826 0.03963 . 1 . . . . . 121 GLU H . 53258 1 34 . 1 . 1 25 25 GLU N N 15 117.6121 0.42439 . 1 . . . . . 121 GLU N . 53258 1 35 . 1 . 1 26 26 ALA H H 1 8.67915 0.10817 . 1 . . . . . 122 ALA H . 53258 1 36 . 1 . 1 26 26 ALA N N 15 118.70895 0.49452 . 1 . . . . . 122 ALA N . 53258 1 37 . 1 . 1 27 27 GLU H H 1 8.30012 0.06992 . 1 . . . . . 123 GLU H . 53258 1 38 . 1 . 1 27 27 GLU N N 15 113.51851 0.52109 . 1 . . . . . 123 GLU N . 53258 1 39 . 1 . 1 28 28 LYS H H 1 7.69358 0.051 . 1 . . . . . 124 LYS H . 53258 1 40 . 1 . 1 28 28 LYS N N 15 119.22305 0.83097 . 1 . . . . . 124 LYS N . 53258 1 41 . 1 . 1 29 29 LEU H H 1 7.79332 0.0516 . 1 . . . . . 125 LEU H . 53258 1 42 . 1 . 1 29 29 LEU N N 15 115.70422 0.46169 . 1 . . . . . 125 LEU N . 53258 1 43 . 1 . 1 30 30 LEU H H 1 8.25504 0.02605 . 1 . . . . . 126 LEU H . 53258 1 44 . 1 . 1 30 30 LEU N N 15 112.91222 0.22764 . 1 . . . . . 126 LEU N . 53258 1 45 . 1 . 1 31 31 THR H H 1 8.01132 0.03662 . 1 . . . . . 127 THR H . 53258 1 46 . 1 . 1 31 31 THR N N 15 112.04245 0.5107 . 1 . . . . . 127 THR N . 53258 1 47 . 1 . 1 32 32 GLU H H 1 8.0699 0.02291 . 1 . . . . . 128 GLU H . 53258 1 48 . 1 . 1 32 32 GLU N N 15 115.85703 0.58186 . 1 . . . . . 128 GLU N . 53258 1 49 . 1 . 1 33 33 LYS H H 1 8.13925 0.10925 . 1 . . . . . 129 LYS H . 53258 1 50 . 1 . 1 33 33 LYS N N 15 109.99911 0.46005 . 1 . . . . . 129 LYS N . 53258 1 51 . 1 . 1 34 34 GLY H H 1 7.0372 0.0508 . 1 . . . . . 130 GLY H . 53258 1 52 . 1 . 1 34 34 GLY N N 15 103.18687 0.40233 . 1 . . . . . 130 GLY N . 53258 1 53 . 1 . 1 35 35 LYS H H 1 8.34512 0.06601 . 1 . . . . . 131 LYS H . 53258 1 54 . 1 . 1 35 35 LYS N N 15 112.72163 0.41033 . 1 . . . . . 131 LYS N . 53258 1 55 . 1 . 1 36 36 HIS H H 1 9.12291 0.08056 . 1 . . . . . 132 HIS H . 53258 1 56 . 1 . 1 36 36 HIS N N 15 117.82633 0.40395 . 1 . . . . . 132 HIS N . 53258 1 57 . 1 . 1 37 37 GLY H H 1 8.59167 0.0457 . 1 . . . . . 133 GLY H . 53258 1 58 . 1 . 1 37 37 GLY N N 15 112.41 0.19893 . 1 . . . . . 133 GLY N . 53258 1 59 . 1 . 1 38 38 SER H H 1 8.70418 0.06214 . 1 . . . . . 134 SER H . 53258 1 60 . 1 . 1 38 38 SER N N 15 117.54874 0.47597 . 1 . . . . . 134 SER N . 53258 1 61 . 1 . 1 39 39 PHE H H 1 7.50694 0.05082 . 1 . . . . . 135 PHE H . 53258 1 62 . 1 . 1 39 39 PHE N N 15 113.60165 0.40335 . 1 . . . . . 135 PHE N . 53258 1 63 . 1 . 1 40 40 LEU H H 1 8.94414 0.05331 . 1 . . . . . 136 LEU H . 53258 1 64 . 1 . 1 40 40 LEU N N 15 111.72637 0.46226 . 1 . . . . . 136 LEU N . 53258 1 65 . 1 . 1 41 41 VAL H H 1 9.17655 0.09461 . 1 . . . . . 137 VAL H . 53258 1 66 . 1 . 1 41 41 VAL N N 15 116.52563 0.42508 . 1 . . . . . 137 VAL N . 53258 1 67 . 1 . 1 42 42 ARG H H 1 9.28886 0.09656 . 1 . . . . . 138 ARG H . 53258 1 68 . 1 . 1 42 42 ARG N N 15 120.13232 0.3247 . 1 . . . . . 138 ARG N . 53258 1 69 . 1 . 1 43 43 GLU H H 1 8.60531 0.04807 . 1 . . . . . 139 GLU H . 53258 1 70 . 1 . 1 43 43 GLU N N 15 116.78163 0.46404 . 1 . . . . . 139 GLU N . 53258 1 71 . 1 . 1 44 44 SER H H 1 7.59499 0.04017 . 1 . . . . . 140 SER H . 53258 1 72 . 1 . 1 44 44 SER N N 15 111.94091 0.44481 . 1 . . . . . 140 SER N . 53258 1 73 . 1 . 1 45 45 GLN H H 1 9.94669 0.07443 . 1 . . . . . 141 GLN H . 53258 1 74 . 1 . 1 45 45 GLN N N 15 125.29155 0.37391 . 1 . . . . . 141 GLN N . 53258 1 75 . 1 . 1 46 46 SER H H 1 9.38509 0.06792 . 1 . . . . . 142 SER H . 53258 1 76 . 1 . 1 46 46 SER N N 15 113.86674 0.39284 . 1 . . . . . 142 SER N . 53258 1 77 . 1 . 1 47 47 HIS H H 1 8.20002 0.0469 . 1 . . . . . 143 HIS H . 53258 1 78 . 1 . 1 47 47 HIS N N 15 120.76939 0.48729 . 1 . . . . . 143 HIS N . 53258 1 79 . 1 . 1 49 49 GLY H H 1 8.69031 0.05619 . 1 . . . . . 145 GLY H . 53258 1 80 . 1 . 1 49 49 GLY N N 15 112.65672 0.42235 . 1 . . . . . 145 GLY N . 53258 1 81 . 1 . 1 50 50 ASP H H 1 7.84031 0.05534 . 1 . . . . . 146 ASP H . 53258 1 82 . 1 . 1 50 50 ASP N N 15 115.07036 0.48655 . 1 . . . . . 146 ASP N . 53258 1 83 . 1 . 1 51 51 PHE H H 1 8.94334 0.04237 . 1 . . . . . 147 PHE H . 53258 1 84 . 1 . 1 51 51 PHE N N 15 114.47023 0.54486 . 1 . . . . . 147 PHE N . 53258 1 85 . 1 . 1 52 52 VAL H H 1 9.44296 0.08833 . 1 . . . . . 148 VAL H . 53258 1 86 . 1 . 1 52 52 VAL N N 15 114.8904 0.42603 . 1 . . . . . 148 VAL N . 53258 1 87 . 1 . 1 53 53 LEU H H 1 9.2313 0.10415 . 1 . . . . . 149 LEU H . 53258 1 88 . 1 . 1 53 53 LEU N N 15 125.51547 0.43997 . 1 . . . . . 149 LEU N . 53258 1 89 . 1 . 1 54 54 SER H H 1 8.88404 0.0514 . 1 . . . . . 150 SER H . 53258 1 90 . 1 . 1 54 54 SER N N 15 121.63455 0.46256 . 1 . . . . . 150 SER N . 53258 1 91 . 1 . 1 55 55 VAL H H 1 8.81613 0.10793 . 1 . . . . . 151 VAL H . 53258 1 92 . 1 . 1 55 55 VAL N N 15 119.26455 0.50621 . 1 . . . . . 151 VAL N . 53258 1 93 . 1 . 1 56 56 ARG H H 1 8.96843 0.05208 . 1 . . . . . 152 ARG H . 53258 1 94 . 1 . 1 56 56 ARG N N 15 125.0779 0.42869 . 1 . . . . . 152 ARG N . 53258 1 95 . 1 . 1 57 57 THR H H 1 8.43957 0.05903 . 1 . . . . . 153 THR H . 53258 1 96 . 1 . 1 57 57 THR N N 15 118.47076 0.40035 . 1 . . . . . 153 THR N . 53258 1 97 . 1 . 1 58 58 GLY H H 1 8.86605 0.08384 . 1 . . . . . 154 GLY H . 53258 1 98 . 1 . 1 58 58 GLY N N 15 107.3441 0.38369 . 1 . . . . . 154 GLY N . 53258 1 99 . 1 . 1 59 59 ASP H H 1 8.34707 0.08355 . 1 . . . . . 155 ASP H . 53258 1 100 . 1 . 1 59 59 ASP N N 15 117.86761 0.48823 . 1 . . . . . 155 ASP N . 53258 1 101 . 1 . 1 60 60 ASP H H 1 8.43881 0.03666 . 1 . . . . . 156 ASP H . 53258 1 102 . 1 . 1 60 60 ASP N N 15 117.2197 0.77366 . 1 . . . . . 156 ASP N . 53258 1 103 . 1 . 1 61 61 LYS H H 1 8.1724 0.049 . 1 . . . . . 157 LYS H . 53258 1 104 . 1 . 1 61 61 LYS N N 15 116.80489 0.52696 . 1 . . . . . 157 LYS N . 53258 1 105 . 1 . 1 62 62 GLY H H 1 8.13537 0.05846 . 1 . . . . . 158 GLY H . 53258 1 106 . 1 . 1 62 62 GLY N N 15 105.88882 0.4725 . 1 . . . . . 158 GLY N . 53258 1 107 . 1 . 1 63 63 GLU H H 1 8.30676 0.09788 . 1 . . . . . 159 GLU H . 53258 1 108 . 1 . 1 63 63 GLU N N 15 117.16055 0.53027 . 1 . . . . . 159 GLU N . 53258 1 109 . 1 . 1 64 64 SER H H 1 8.25123 0.05368 . 1 . . . . . 160 SER H . 53258 1 110 . 1 . 1 64 64 SER N N 15 112.54643 0.49093 . 1 . . . . . 160 SER N . 53258 1 111 . 1 . 1 65 65 ASN H H 1 8.42271 0.0175 . 1 . . . . . 161 ASN H . 53258 1 112 . 1 . 1 65 65 ASN N N 15 117.24751 0.39332 . 1 . . . . . 161 ASN N . 53258 1 113 . 1 . 1 66 66 ASP H H 1 8.0827 0.02137 . 1 . . . . . 162 ASP H . 53258 1 114 . 1 . 1 66 66 ASP N N 15 115.91897 0.71881 . 1 . . . . . 162 ASP N . 53258 1 115 . 1 . 1 67 67 GLY H H 1 8.17506 0.13656 . 1 . . . . . 163 GLY H . 53258 1 116 . 1 . 1 67 67 GLY N N 15 105.27271 0.47928 . 1 . . . . . 163 GLY N . 53258 1 117 . 1 . 1 68 68 LYS H H 1 7.80596 0.05533 . 1 . . . . . 164 LYS H . 53258 1 118 . 1 . 1 68 68 LYS N N 15 117.02318 0.51337 . 1 . . . . . 164 LYS N . 53258 1 119 . 1 . 1 69 69 SER H H 1 8.23304 0.06341 . 1 . . . . . 165 SER H . 53258 1 120 . 1 . 1 69 69 SER N N 15 113.57025 0.81297 . 1 . . . . . 165 SER N . 53258 1 121 . 1 . 1 70 70 LYS H H 1 8.46624 0.07829 . 1 . . . . . 166 LYS H . 53258 1 122 . 1 . 1 70 70 LYS N N 15 119.94181 0.47976 . 1 . . . . . 166 LYS N . 53258 1 123 . 1 . 1 71 71 VAL H H 1 8.03913 0.04241 . 1 . . . . . 167 VAL H . 53258 1 124 . 1 . 1 71 71 VAL N N 15 118.23322 0.52514 . 1 . . . . . 167 VAL N . 53258 1 125 . 1 . 1 72 72 THR H H 1 8.76595 0.07672 . 1 . . . . . 168 THR H . 53258 1 126 . 1 . 1 72 72 THR N N 15 120.68572 0.61368 . 1 . . . . . 168 THR N . 53258 1 127 . 1 . 1 73 73 HIS H H 1 8.64817 0.07153 . 1 . . . . . 169 HIS H . 53258 1 128 . 1 . 1 73 73 HIS N N 15 121.48937 0.47141 . 1 . . . . . 169 HIS N . 53258 1 129 . 1 . 1 74 74 VAL H H 1 9.1312 0.08194 . 1 . . . . . 170 VAL H . 53258 1 130 . 1 . 1 74 74 VAL N N 15 120.28314 0.44843 . 1 . . . . . 170 VAL N . 53258 1 131 . 1 . 1 75 75 MET H H 1 9.32025 0.09613 . 1 . . . . . 171 MET H . 53258 1 132 . 1 . 1 75 75 MET N N 15 124.69247 0.43184 . 1 . . . . . 171 MET N . 53258 1 133 . 1 . 1 76 76 ILE H H 1 9.17953 0.09895 . 1 . . . . . 172 ILE H . 53258 1 134 . 1 . 1 76 76 ILE N N 15 122.95622 0.41609 . 1 . . . . . 172 ILE N . 53258 1 135 . 1 . 1 77 77 ARG H H 1 8.54222 0.0651 . 1 . . . . . 173 ARG H . 53258 1 136 . 1 . 1 77 77 ARG N N 15 123.53719 0.45982 . 1 . . . . . 173 ARG N . 53258 1 137 . 1 . 1 78 78 CYS H H 1 8.49284 0.04223 . 1 . . . . . 174 CYS H . 53258 1 138 . 1 . 1 78 78 CYS N N 15 121.64646 0.51498 . 1 . . . . . 174 CYS N . 53258 1 139 . 1 . 1 79 79 GLN H H 1 8.4666 0.07574 . 1 . . . . . 175 GLN H . 53258 1 140 . 1 . 1 79 79 GLN N N 15 124.07164 0.47226 . 1 . . . . . 175 GLN N . 53258 1 141 . 1 . 1 80 80 GLU H H 1 9.20853 0.07127 . 1 . . . . . 176 GLU H . 53258 1 142 . 1 . 1 80 80 GLU N N 15 121.71936 0.44823 . 1 . . . . . 176 GLU N . 53258 1 143 . 1 . 1 81 81 LEU H H 1 8.23404 0.06484 . 1 . . . . . 177 LEU H . 53258 1 144 . 1 . 1 81 81 LEU N N 15 105.65185 0.66506 . 1 . . . . . 177 LEU N . 53258 1 145 . 1 . 1 82 82 LYS H H 1 7.4026 0.06709 . 1 . . . . . 178 LYS H . 53258 1 146 . 1 . 1 82 82 LYS N N 15 114.37932 0.5302 . 1 . . . . . 178 LYS N . 53258 1 147 . 1 . 1 83 83 TYR H H 1 9.14137 0.09521 . 1 . . . . . 179 TYR H . 53258 1 148 . 1 . 1 83 83 TYR N N 15 115.89375 0.39535 . 1 . . . . . 179 TYR N . 53258 1 149 . 1 . 1 84 84 ASP H H 1 8.92656 0.07735 . 1 . . . . . 180 ASP H . 53258 1 150 . 1 . 1 84 84 ASP N N 15 116.88355 0.4551 . 1 . . . . . 180 ASP N . 53258 1 151 . 1 . 1 85 85 VAL H H 1 8.32541 0.09248 . 1 . . . . . 181 VAL H . 53258 1 152 . 1 . 1 85 85 VAL N N 15 109.52367 0.43229 . 1 . . . . . 181 VAL N . 53258 1 153 . 1 . 1 86 86 GLY H H 1 9.27034 0.06908 . 1 . . . . . 182 GLY H . 53258 1 154 . 1 . 1 86 86 GLY N N 15 107.86736 0.4197 . 1 . . . . . 182 GLY N . 53258 1 155 . 1 . 1 87 87 GLY H H 1 7.96829 0.04417 . 1 . . . . . 183 GLY H . 53258 1 156 . 1 . 1 87 87 GLY N N 15 101.50179 0.44764 . 1 . . . . . 183 GLY N . 53258 1 157 . 1 . 1 88 88 GLY H H 1 8.74701 0.06375 . 1 . . . . . 184 GLY H . 53258 1 158 . 1 . 1 88 88 GLY N N 15 105.80787 0.45032 . 1 . . . . . 184 GLY N . 53258 1 159 . 1 . 1 89 89 GLU H H 1 7.31648 0.02884 . 1 . . . . . 185 GLU H . 53258 1 160 . 1 . 1 89 89 GLU N N 15 114.98235 0.46356 . 1 . . . . . 185 GLU N . 53258 1 161 . 1 . 1 90 90 ARG H H 1 7.996 0.03112 . 1 . . . . . 186 ARG H . 53258 1 162 . 1 . 1 90 90 ARG N N 15 116.31292 0.42499 . 1 . . . . . 186 ARG N . 53258 1 163 . 1 . 1 91 91 PHE H H 1 9.1622 0.08205 . 1 . . . . . 187 PHE H . 53258 1 164 . 1 . 1 91 91 PHE N N 15 115.4688 0.4858 . 1 . . . . . 187 PHE N . 53258 1 165 . 1 . 1 92 92 ASP H H 1 9.87267 0.07014 . 1 . . . . . 188 ASP H . 53258 1 166 . 1 . 1 92 92 ASP N N 15 117.40144 0.44672 . 1 . . . . . 188 ASP N . 53258 1 167 . 1 . 1 93 93 SER H H 1 7.43512 0.04742 . 1 . . . . . 189 SER H . 53258 1 168 . 1 . 1 93 93 SER N N 15 105.30197 0.5034 . 1 . . . . . 189 SER N . 53258 1 169 . 1 . 1 94 94 LEU H H 1 8.56053 0.08696 . 1 . . . . . 190 LEU H . 53258 1 170 . 1 . 1 94 94 LEU N N 15 118.96716 0.49901 . 1 . . . . . 190 LEU N . 53258 1 171 . 1 . 1 95 95 THR H H 1 7.85135 0.03118 . 1 . . . . . 191 THR H . 53258 1 172 . 1 . 1 95 95 THR N N 15 111.46234 0.45751 . 1 . . . . . 191 THR N . 53258 1 173 . 1 . 1 96 96 ASP H H 1 7.69724 0.03296 . 1 . . . . . 192 ASP H . 53258 1 174 . 1 . 1 96 96 ASP N N 15 117.63968 0.50679 . 1 . . . . . 192 ASP N . 53258 1 175 . 1 . 1 97 97 LEU H H 1 6.90724 0.04585 . 1 . . . . . 193 LEU H . 53258 1 176 . 1 . 1 97 97 LEU N N 15 118.88567 0.46581 . 1 . . . . . 193 LEU N . 53258 1 177 . 1 . 1 98 98 VAL H H 1 7.92979 0.0335 . 1 . . . . . 194 VAL H . 53258 1 178 . 1 . 1 98 98 VAL N N 15 117.03648 0.47042 . 1 . . . . . 194 VAL N . 53258 1 179 . 1 . 1 99 99 GLU H H 1 8.19568 0.03464 . 1 . . . . . 195 GLU H . 53258 1 180 . 1 . 1 99 99 GLU N N 15 112.54075 0.3853 . 1 . . . . . 195 GLU N . 53258 1 181 . 1 . 1 100 100 HIS H H 1 7.58752 0.04909 . 1 . . . . . 196 HIS H . 53258 1 182 . 1 . 1 100 100 HIS N N 15 114.33074 0.47572 . 1 . . . . . 196 HIS N . 53258 1 183 . 1 . 1 101 101 TYR H H 1 7.63558 0.04792 . 1 . . . . . 197 TYR H . 53258 1 184 . 1 . 1 101 101 TYR N N 15 113.77896 0.3077 . 1 . . . . . 197 TYR N . 53258 1 185 . 1 . 1 102 102 LYS H H 1 7.66423 0.04776 . 1 . . . . . 198 LYS H . 53258 1 186 . 1 . 1 102 102 LYS N N 15 117.01425 0.50262 . 1 . . . . . 198 LYS N . 53258 1 187 . 1 . 1 103 103 LYS H H 1 6.68443 0.07726 . 1 . . . . . 199 LYS H . 53258 1 188 . 1 . 1 103 103 LYS N N 15 113.54639 0.45549 . 1 . . . . . 199 LYS N . 53258 1 189 . 1 . 1 104 104 ASN H H 1 7.37989 0.04252 . 1 . . . . . 200 ASN H . 53258 1 190 . 1 . 1 104 104 ASN N N 15 114.37154 0.5302 . 1 . . . . . 200 ASN N . 53258 1 191 . 1 . 1 106 106 MET H H 1 8.35617 0.06491 . 1 . . . . . 202 MET H . 53258 1 192 . 1 . 1 106 106 MET N N 15 113.22286 0.25776 . 1 . . . . . 202 MET N . 53258 1 193 . 1 . 1 107 107 VAL H H 1 8.13272 0.03653 . 1 . . . . . 203 VAL H . 53258 1 194 . 1 . 1 107 107 VAL N N 15 118.11668 0.43386 . 1 . . . . . 203 VAL N . 53258 1 195 . 1 . 1 108 108 GLU H H 1 8.23386 0.03052 . 1 . . . . . 204 GLU H . 53258 1 196 . 1 . 1 108 108 GLU N N 15 119.73676 0.49256 . 1 . . . . . 204 GLU N . 53258 1 197 . 1 . 1 109 109 THR H H 1 8.52134 0.09284 . 1 . . . . . 205 THR H . 53258 1 198 . 1 . 1 109 109 THR N N 15 109.07885 0.48538 . 1 . . . . . 205 THR N . 53258 1 199 . 1 . 1 110 110 LEU H H 1 8.58668 0.08362 . 1 . . . . . 206 LEU H . 53258 1 200 . 1 . 1 110 110 LEU N N 15 118.34868 0.42901 . 1 . . . . . 206 LEU N . 53258 1 201 . 1 . 1 111 111 GLY H H 1 8.09991 0.05837 . 1 . . . . . 207 GLY H . 53258 1 202 . 1 . 1 111 111 GLY N N 15 103.55864 0.4654 . 1 . . . . . 207 GLY N . 53258 1 203 . 1 . 1 112 112 THR H H 1 8.51228 0.05502 . 1 . . . . . 208 THR H . 53258 1 204 . 1 . 1 112 112 THR N N 15 115.29675 0.40738 . 1 . . . . . 208 THR N . 53258 1 205 . 1 . 1 113 113 VAL H H 1 8.39417 0.0554 . 1 . . . . . 209 VAL H . 53258 1 206 . 1 . 1 113 113 VAL N N 15 122.87185 0.58494 . 1 . . . . . 209 VAL N . 53258 1 207 . 1 . 1 114 114 LEU H H 1 9.05071 0.05787 . 1 . . . . . 210 LEU H . 53258 1 208 . 1 . 1 114 114 LEU N N 15 126.85422 0.45309 . 1 . . . . . 210 LEU N . 53258 1 209 . 1 . 1 115 115 GLN H H 1 7.51971 0.03738 . 1 . . . . . 211 GLN H . 53258 1 210 . 1 . 1 115 115 GLN N N 15 118.57182 0.51175 . 1 . . . . . 211 GLN N . 53258 1 211 . 1 . 1 116 116 LEU H H 1 8.52221 0.04321 . 1 . . . . . 212 LEU H . 53258 1 212 . 1 . 1 116 116 LEU N N 15 121.76 0.25896 . 1 . . . . . 212 LEU N . 53258 1 213 . 1 . 1 117 117 LYS H H 1 9.00984 0.04773 . 1 . . . . . 213 LYS H . 53258 1 214 . 1 . 1 117 117 LYS N N 15 119.10896 0.45001 . 1 . . . . . 213 LYS N . 53258 1 215 . 1 . 1 118 118 GLN H H 1 7.33664 0.04184 . 1 . . . . . 214 GLN H . 53258 1 216 . 1 . 1 118 118 GLN N N 15 111.80074 0.48134 . 1 . . . . . 214 GLN N . 53258 1 217 . 1 . 1 120 120 LEU H H 1 8.34707 0.08355 . 1 . . . . . 216 LEU H . 53258 1 218 . 1 . 1 120 120 LEU N N 15 117.86761 0.48823 . 1 . . . . . 216 LEU N . 53258 1 219 . 1 . 1 121 121 ASN H H 1 8.38366 0.05711 . 1 . . . . . 217 ASN H . 53258 1 220 . 1 . 1 121 121 ASN N N 15 122.0356 0.46934 . 1 . . . . . 217 ASN N . 53258 1 221 . 1 . 1 122 122 THR H H 1 8.39941 0.10943 . 1 . . . . . 218 THR H . 53258 1 222 . 1 . 1 122 122 THR N N 15 110.26236 0.47132 . 1 . . . . . 218 THR N . 53258 1 223 . 1 . 1 123 123 THR H H 1 8.09744 0.03736 . 1 . . . . . 219 THR H . 53258 1 224 . 1 . 1 123 123 THR N N 15 111.59911 0.74913 . 1 . . . . . 219 THR N . 53258 1 225 . 1 . 1 124 124 ARG H H 1 7.7277 0.08157 . 1 . . . . . 220 ARG H . 53258 1 226 . 1 . 1 124 124 ARG N N 15 124.59679 0.6962 . 1 . . . . . 220 ARG N . 53258 1 stop_ save_