data_53256 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53256 _Entry.Title ; 1H 15N backbone chemical shifts of 2pY Gab1 613-694 bound to C-SH2 domain of Shp2 ; _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 . . . . 53256 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53256 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 51 53256 '1H chemical shifts' 51 53256 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 . 53256 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' 53256 BMRB 53253 '1H 15N backbone chemical shifts 2pY Gab1 613-694' 53256 BMRB 53254 '1H, 15N N-SH2 of Gab1 bound to 2pY-Gab1 613-694' 53256 BMRB 53255 '1H 15N backbone chemical Shifts of 2pY Gab1 613-694 bound to N-SH2' 53256 BMRB 53257 '1H, 15N Backbone chemical shifts of free C-SH2 domain of Shp2' 53256 BMRB 53258 'Backbone 1H and 15N chemical shift assignments for the C-Terminal SH2 domain of SHP2 bound to doubly phosphorylated Gab1' 53256 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53256 _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 . . . . 53256 1 2 Alaa Shaikhqasem . . . . 53256 1 3 Farzad Hamdi . . . . 53256 1 4 Tobias Gruber . . . . 53256 1 5 Felix Wiebe . . . . 53256 1 6 Constanze Breithaupt . . . . 53256 1 7 Judith Kniest . . . . 53256 1 8 Marc Lewitzky . . . . 53256 1 9 Christoph Parthier . . . . 53256 1 10 Fotios Kyrilis . . . . 53256 1 11 Jochen Balbach . . . . 53256 1 12 Panagiotis Kastritis . . . . 53256 1 13 Stephan Feller . . . . 53256 1 14 Milton Stubbs . . . . 53256 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53256 _Assembly.ID 1 _Assembly.Name '2pY-Gab1 bound to C-SH2' _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 yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 Gab1 1 $entity_1 . . yes native yes no . . . 53256 1 2 C-SH2 2 $entity_2 . . no native no yes . . . 53256 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53256 _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 ; SSPMIKPKGDKQVEYLDLDL DSGKSTPPRKQKSSGSGSSV ADERVDYVVVDQQKTLALKS TREAWTDGRQSTESETPAKS VK ; _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 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 82 _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 1 613 SER . 53256 1 2 614 SER . 53256 1 3 615 PRO . 53256 1 4 616 MET . 53256 1 5 617 ILE . 53256 1 6 618 LYS . 53256 1 7 619 PRO . 53256 1 8 620 LYS . 53256 1 9 621 GLY . 53256 1 10 622 ASP . 53256 1 11 623 LYS . 53256 1 12 624 GLN . 53256 1 13 625 VAL . 53256 1 14 626 GLU . 53256 1 15 627 TYR . 53256 1 16 628 LEU . 53256 1 17 629 ASP . 53256 1 18 630 LEU . 53256 1 19 631 ASP . 53256 1 20 632 LEU . 53256 1 21 633 ASP . 53256 1 22 634 SER . 53256 1 23 635 GLY . 53256 1 24 636 LYS . 53256 1 25 637 SER . 53256 1 26 638 THR . 53256 1 27 639 PRO . 53256 1 28 640 PRO . 53256 1 29 641 ARG . 53256 1 30 642 LYS . 53256 1 31 643 GLN . 53256 1 32 644 LYS . 53256 1 33 645 SER . 53256 1 34 646 SER . 53256 1 35 647 GLY . 53256 1 36 648 SER . 53256 1 37 649 GLY . 53256 1 38 650 SER . 53256 1 39 651 SER . 53256 1 40 652 VAL . 53256 1 41 653 ALA . 53256 1 42 654 ASP . 53256 1 43 655 GLU . 53256 1 44 656 ARG . 53256 1 45 657 VAL . 53256 1 46 658 ASP . 53256 1 47 659 TYR . 53256 1 48 660 VAL . 53256 1 49 661 VAL . 53256 1 50 662 VAL . 53256 1 51 663 ASP . 53256 1 52 664 GLN . 53256 1 53 665 GLN . 53256 1 54 666 LYS . 53256 1 55 667 THR . 53256 1 56 668 LEU . 53256 1 57 669 ALA . 53256 1 58 670 LEU . 53256 1 59 671 LYS . 53256 1 60 672 SER . 53256 1 61 673 THR . 53256 1 62 674 ARG . 53256 1 63 675 GLU . 53256 1 64 676 ALA . 53256 1 65 677 TRP . 53256 1 66 678 THR . 53256 1 67 679 ASP . 53256 1 68 680 GLY . 53256 1 69 681 ARG . 53256 1 70 682 GLN . 53256 1 71 683 SER . 53256 1 72 684 THR . 53256 1 73 685 GLU . 53256 1 74 686 SER . 53256 1 75 687 GLU . 53256 1 76 688 THR . 53256 1 77 689 PRO . 53256 1 78 690 ALA . 53256 1 79 691 LYS . 53256 1 80 692 SER . 53256 1 81 693 VAL . 53256 1 82 694 LYS . 53256 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 . SER 1 1 53256 1 . SER 2 2 53256 1 . PRO 3 3 53256 1 . MET 4 4 53256 1 . ILE 5 5 53256 1 . LYS 6 6 53256 1 . PRO 7 7 53256 1 . LYS 8 8 53256 1 . GLY 9 9 53256 1 . ASP 10 10 53256 1 . LYS 11 11 53256 1 . GLN 12 12 53256 1 . VAL 13 13 53256 1 . GLU 14 14 53256 1 . TYR 15 15 53256 1 . LEU 16 16 53256 1 . ASP 17 17 53256 1 . LEU 18 18 53256 1 . ASP 19 19 53256 1 . LEU 20 20 53256 1 . ASP 21 21 53256 1 . SER 22 22 53256 1 . GLY 23 23 53256 1 . LYS 24 24 53256 1 . SER 25 25 53256 1 . THR 26 26 53256 1 . PRO 27 27 53256 1 . PRO 28 28 53256 1 . ARG 29 29 53256 1 . LYS 30 30 53256 1 . GLN 31 31 53256 1 . LYS 32 32 53256 1 . SER 33 33 53256 1 . SER 34 34 53256 1 . GLY 35 35 53256 1 . SER 36 36 53256 1 . GLY 37 37 53256 1 . SER 38 38 53256 1 . SER 39 39 53256 1 . VAL 40 40 53256 1 . ALA 41 41 53256 1 . ASP 42 42 53256 1 . GLU 43 43 53256 1 . ARG 44 44 53256 1 . VAL 45 45 53256 1 . ASP 46 46 53256 1 . TYR 47 47 53256 1 . VAL 48 48 53256 1 . VAL 49 49 53256 1 . VAL 50 50 53256 1 . ASP 51 51 53256 1 . GLN 52 52 53256 1 . GLN 53 53 53256 1 . LYS 54 54 53256 1 . THR 55 55 53256 1 . LEU 56 56 53256 1 . ALA 57 57 53256 1 . LEU 58 58 53256 1 . LYS 59 59 53256 1 . SER 60 60 53256 1 . THR 61 61 53256 1 . ARG 62 62 53256 1 . GLU 63 63 53256 1 . ALA 64 64 53256 1 . TRP 65 65 53256 1 . THR 66 66 53256 1 . ASP 67 67 53256 1 . GLY 68 68 53256 1 . ARG 69 69 53256 1 . GLN 70 70 53256 1 . SER 71 71 53256 1 . THR 72 72 53256 1 . GLU 73 73 53256 1 . SER 74 74 53256 1 . GLU 75 75 53256 1 . THR 76 76 53256 1 . PRO 77 77 53256 1 . ALA 78 78 53256 1 . LYS 79 79 53256 1 . SER 80 80 53256 1 . VAL 81 81 53256 1 . LYS 82 82 53256 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53256 _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 ; NCADPTSERWFHGHLSGKEA EKLLTEKGKHGSFLVRESQS HPGDFVLSVRTGDDKGESND GKSKVTHVMIRCQELKYDVG GGERFDSLTDLVEHYKKNPM VETLGTVLQLKQPLNTTR ; _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 124 _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 98 ASN . 53256 2 2 99 CYS . 53256 2 3 100 ALA . 53256 2 4 101 ASP . 53256 2 5 102 PRO . 53256 2 6 103 THR . 53256 2 7 104 SER . 53256 2 8 105 GLU . 53256 2 9 106 ARG . 53256 2 10 107 TRP . 53256 2 11 108 PHE . 53256 2 12 109 HIS . 53256 2 13 110 GLY . 53256 2 14 111 HIS . 53256 2 15 112 LEU . 53256 2 16 113 SER . 53256 2 17 114 GLY . 53256 2 18 115 LYS . 53256 2 19 116 GLU . 53256 2 20 117 ALA . 53256 2 21 118 GLU . 53256 2 22 119 LYS . 53256 2 23 120 LEU . 53256 2 24 121 LEU . 53256 2 25 122 THR . 53256 2 26 123 GLU . 53256 2 27 124 LYS . 53256 2 28 125 GLY . 53256 2 29 126 LYS . 53256 2 30 127 HIS . 53256 2 31 128 GLY . 53256 2 32 129 SER . 53256 2 33 130 PHE . 53256 2 34 131 LEU . 53256 2 35 132 VAL . 53256 2 36 133 ARG . 53256 2 37 134 GLU . 53256 2 38 135 SER . 53256 2 39 136 GLN . 53256 2 40 137 SER . 53256 2 41 138 HIS . 53256 2 42 139 PRO . 53256 2 43 140 GLY . 53256 2 44 141 ASP . 53256 2 45 142 PHE . 53256 2 46 143 VAL . 53256 2 47 144 LEU . 53256 2 48 145 SER . 53256 2 49 146 VAL . 53256 2 50 147 ARG . 53256 2 51 148 THR . 53256 2 52 149 GLY . 53256 2 53 150 ASP . 53256 2 54 151 ASP . 53256 2 55 152 LYS . 53256 2 56 153 GLY . 53256 2 57 154 GLU . 53256 2 58 155 SER . 53256 2 59 156 ASN . 53256 2 60 157 ASP . 53256 2 61 158 GLY . 53256 2 62 159 LYS . 53256 2 63 160 SER . 53256 2 64 161 LYS . 53256 2 65 162 VAL . 53256 2 66 163 THR . 53256 2 67 164 HIS . 53256 2 68 165 VAL . 53256 2 69 166 MET . 53256 2 70 167 ILE . 53256 2 71 168 ARG . 53256 2 72 169 CYS . 53256 2 73 170 GLN . 53256 2 74 171 GLU . 53256 2 75 172 LEU . 53256 2 76 173 LYS . 53256 2 77 174 TYR . 53256 2 78 175 ASP . 53256 2 79 176 VAL . 53256 2 80 177 GLY . 53256 2 81 178 GLY . 53256 2 82 179 GLY . 53256 2 83 180 GLU . 53256 2 84 181 ARG . 53256 2 85 182 PHE . 53256 2 86 183 ASP . 53256 2 87 184 SER . 53256 2 88 185 LEU . 53256 2 89 186 THR . 53256 2 90 187 ASP . 53256 2 91 188 LEU . 53256 2 92 189 VAL . 53256 2 93 190 GLU . 53256 2 94 191 HIS . 53256 2 95 192 TYR . 53256 2 96 193 LYS . 53256 2 97 194 LYS . 53256 2 98 195 ASN . 53256 2 99 196 PRO . 53256 2 100 197 MET . 53256 2 101 198 VAL . 53256 2 102 199 GLU . 53256 2 103 200 THR . 53256 2 104 201 LEU . 53256 2 105 202 GLY . 53256 2 106 203 THR . 53256 2 107 204 VAL . 53256 2 108 205 LEU . 53256 2 109 206 GLN . 53256 2 110 207 LEU . 53256 2 111 208 LYS . 53256 2 112 209 GLN . 53256 2 113 210 PRO . 53256 2 114 211 LEU . 53256 2 115 212 ASN . 53256 2 116 213 THR . 53256 2 117 214 THR . 53256 2 118 215 ARG . 53256 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 . ASN 1 1 53256 2 . CYS 2 2 53256 2 . ALA 3 3 53256 2 . ASP 4 4 53256 2 . PRO 5 5 53256 2 . THR 6 6 53256 2 . SER 7 7 53256 2 . GLU 8 8 53256 2 . ARG 9 9 53256 2 . TRP 10 10 53256 2 . PHE 11 11 53256 2 . HIS 12 12 53256 2 . GLY 13 13 53256 2 . HIS 14 14 53256 2 . LEU 15 15 53256 2 . SER 16 16 53256 2 . GLY 17 17 53256 2 . LYS 18 18 53256 2 . GLU 19 19 53256 2 . ALA 20 20 53256 2 . GLU 21 21 53256 2 . LYS 22 22 53256 2 . LEU 23 23 53256 2 . LEU 24 24 53256 2 . THR 25 25 53256 2 . GLU 26 26 53256 2 . LYS 27 27 53256 2 . GLY 28 28 53256 2 . LYS 29 29 53256 2 . HIS 30 30 53256 2 . GLY 31 31 53256 2 . SER 32 32 53256 2 . PHE 33 33 53256 2 . LEU 34 34 53256 2 . VAL 35 35 53256 2 . ARG 36 36 53256 2 . GLU 37 37 53256 2 . SER 38 38 53256 2 . GLN 39 39 53256 2 . SER 40 40 53256 2 . HIS 41 41 53256 2 . PRO 42 42 53256 2 . GLY 43 43 53256 2 . ASP 44 44 53256 2 . PHE 45 45 53256 2 . VAL 46 46 53256 2 . LEU 47 47 53256 2 . SER 48 48 53256 2 . VAL 49 49 53256 2 . ARG 50 50 53256 2 . THR 51 51 53256 2 . GLY 52 52 53256 2 . ASP 53 53 53256 2 . ASP 54 54 53256 2 . LYS 55 55 53256 2 . GLY 56 56 53256 2 . GLU 57 57 53256 2 . SER 58 58 53256 2 . ASN 59 59 53256 2 . ASP 60 60 53256 2 . GLY 61 61 53256 2 . LYS 62 62 53256 2 . SER 63 63 53256 2 . LYS 64 64 53256 2 . VAL 65 65 53256 2 . THR 66 66 53256 2 . HIS 67 67 53256 2 . VAL 68 68 53256 2 . MET 69 69 53256 2 . ILE 70 70 53256 2 . ARG 71 71 53256 2 . CYS 72 72 53256 2 . GLN 73 73 53256 2 . GLU 74 74 53256 2 . LEU 75 75 53256 2 . LYS 76 76 53256 2 . TYR 77 77 53256 2 . ASP 78 78 53256 2 . VAL 79 79 53256 2 . GLY 80 80 53256 2 . GLY 81 81 53256 2 . GLY 82 82 53256 2 . GLU 83 83 53256 2 . ARG 84 84 53256 2 . PHE 85 85 53256 2 . ASP 86 86 53256 2 . SER 87 87 53256 2 . LEU 88 88 53256 2 . THR 89 89 53256 2 . ASP 90 90 53256 2 . LEU 91 91 53256 2 . VAL 92 92 53256 2 . GLU 93 93 53256 2 . HIS 94 94 53256 2 . TYR 95 95 53256 2 . LYS 96 96 53256 2 . LYS 97 97 53256 2 . ASN 98 98 53256 2 . PRO 99 99 53256 2 . MET 100 100 53256 2 . VAL 101 101 53256 2 . GLU 102 102 53256 2 . THR 103 103 53256 2 . LEU 104 104 53256 2 . GLY 105 105 53256 2 . THR 106 106 53256 2 . VAL 107 107 53256 2 . LEU 108 108 53256 2 . GLN 109 109 53256 2 . LEU 110 110 53256 2 . LYS 111 111 53256 2 . GLN 112 112 53256 2 . PRO 113 113 53256 2 . LEU 114 114 53256 2 . ASN 115 115 53256 2 . THR 116 116 53256 2 . THR 117 117 53256 2 . ARG 118 118 53256 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 53256 _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 . . . . . . . . . . . . . 53256 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 53256 _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 . . pET42 . . . 53256 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53256 _Sample.ID 1 _Sample.Name '1H, 15N, 13C 2pY-Gab1 613-694 bound to C-SH2 domain of Shp2' _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 2pY-Gab1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 750 . . uM . . . . 53256 1 2 C-SH2 'natural abundance' . . 2 $entity_2 . . 1.125 . . mM . . . . 53256 1 3 'Bis Tris / HCl' 'natural abundance' . . . . . . 20 . . mM . . . . 53256 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 53256 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 53256 _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 53256 1 pH 6.0 . pH 53256 1 pressure 1 . atm 53256 1 temperature 273.15 . K 53256 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53256 _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' . 53256 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 53256 _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 53256 _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 . . . . . . . . . . . . . . . . . 53256 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 53256 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference _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 . . . . . 53256 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53256 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 53256 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name PeaklisteGab1CSH2 _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' . . . 53256 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 . . 53256 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 1 1 SER H H 1 8.3862 0.05201 . 1 . . . . . 613 SER H . 53256 1 2 . 1 . 1 1 1 SER N N 15 118.879 0.26714 . 1 . . . . . 613 SER N . 53256 1 3 . 1 . 1 2 2 SER H H 1 8.07595 0.09847 . 1 . . . . . 614 SER H . 53256 1 4 . 1 . 1 2 2 SER N N 15 119.099 0.69928 . 1 . . . . . 614 SER N . 53256 1 5 . 1 . 1 4 4 MET H H 1 8.40678 0.0639 . 1 . . . . . 616 MET H . 53256 1 6 . 1 . 1 4 4 MET N N 15 122.514 0.33443 . 1 . . . . . 616 MET N . 53256 1 7 . 1 . 1 5 5 ILE H H 1 8.15159 0.0655 . 1 . . . . . 617 ILE H . 53256 1 8 . 1 . 1 5 5 ILE N N 15 124.053 0.22721 . 1 . . . . . 617 ILE N . 53256 1 9 . 1 . 1 6 6 LYS H H 1 8.34457 0.10354 . 1 . . . . . 618 LYS H . 53256 1 10 . 1 . 1 6 6 LYS N N 15 128.071 0.58124 . 1 . . . . . 618 LYS N . 53256 1 11 . 1 . 1 8 8 LYS H H 1 8.43733 0.0502 . 1 . . . . . 620 LYS H . 53256 1 12 . 1 . 1 8 8 LYS N N 15 124.13747 0.22141 . 1 . . . . . 620 LYS N . 53256 1 13 . 1 . 1 9 9 GLY H H 1 8.35639 0.08218 . 1 . . . . . 621 GLY H . 53256 1 14 . 1 . 1 9 9 GLY N N 15 110.76048 0.60076 . 1 . . . . . 621 GLY N . 53256 1 15 . 1 . 1 10 10 ASP H H 1 8.19853 0.08648 . 1 . . . . . 622 ASP H . 53256 1 16 . 1 . 1 10 10 ASP N N 15 121.20372 0.37353 . 1 . . . . . 622 ASP N . 53256 1 17 . 1 . 1 11 11 LYS H H 1 8.17038 0.0561 . 1 . . . . . 623 LYS H . 53256 1 18 . 1 . 1 11 11 LYS N N 15 121.69723 0.30038 . 1 . . . . . 623 LYS N . 53256 1 19 . 1 . 1 13 13 VAL H H 1 8.0232 0.05977 . 1 . . . . . 625 VAL H . 53256 1 20 . 1 . 1 13 13 VAL N N 15 121.28 0.4307 . 1 . . . . . 625 VAL N . 53256 1 21 . 1 . 1 14 14 GLU H H 1 8.2989 0.07343 . 1 . . . . . 626 GLU H . 53256 1 22 . 1 . 1 14 14 GLU N N 15 124.02 0.421 . 1 . . . . . 626 GLU N . 53256 1 23 . 1 . 1 17 17 ASP H H 1 8.29 0.06537 . 1 . . . . . 629 ASP H . 53256 1 24 . 1 . 1 17 17 ASP N N 15 122.03 0.2823 . 1 . . . . . 629 ASP N . 53256 1 25 . 1 . 1 19 19 ASP H H 1 8.31363 0.06232 . 1 . . . . . 631 ASP H . 53256 1 26 . 1 . 1 19 19 ASP N N 15 121.53748 0.36094 . 1 . . . . . 631 ASP N . 53256 1 27 . 1 . 1 20 20 LEU H H 1 8.06096 0.04613 . 1 . . . . . 632 LEU H . 53256 1 28 . 1 . 1 20 20 LEU N N 15 123.3037 0.36094 . 1 . . . . . 632 LEU N . 53256 1 29 . 1 . 1 21 21 ASP H H 1 8.29582 0.05431 . 1 . . . . . 633 ASP H . 53256 1 30 . 1 . 1 21 21 ASP N N 15 121.01024 0.36094 . 1 . . . . . 633 ASP N . 53256 1 31 . 1 . 1 22 22 SER H H 1 8.14686 0.08164 . 1 . . . . . 634 SER H . 53256 1 32 . 1 . 1 22 22 SER N N 15 117.08653 0.3726 . 1 . . . . . 634 SER N . 53256 1 33 . 1 . 1 23 23 GLY H H 1 8.43697 0.07935 . 1 . . . . . 635 GLY H . 53256 1 34 . 1 . 1 23 23 GLY N N 15 111.36873 0.41041 . 1 . . . . . 635 GLY N . 53256 1 35 . 1 . 1 24 24 LYS H H 1 7.90405 0.09406 . 1 . . . . . 636 LYS H . 53256 1 36 . 1 . 1 24 24 LYS N N 15 120.82054 0.63832 . 1 . . . . . 636 LYS N . 53256 1 37 . 1 . 1 41 41 ALA H H 1 8.24427 0.08092 . 1 . . . . . 653 ALA H . 53256 1 38 . 1 . 1 41 41 ALA N N 15 127.73632 0.85394 . 1 . . . . . 653 ALA N . 53256 1 39 . 1 . 1 42 42 ASP H H 1 8.12749 0.08346 . 1 . . . . . 654 ASP H . 53256 1 40 . 1 . 1 42 42 ASP N N 15 120.19991 0.92758 . 1 . . . . . 654 ASP N . 53256 1 41 . 1 . 1 43 43 GLU H H 1 8.13328 0.06022 . 1 . . . . . 655 GLU H . 53256 1 42 . 1 . 1 43 43 GLU N N 15 121.49083 0.42916 . 1 . . . . . 655 GLU N . 53256 1 43 . 1 . 1 44 44 ARG H H 1 7.97781 0.0861 . 1 . . . . . 656 ARG H . 53256 1 44 . 1 . 1 44 44 ARG N N 15 122.61232 0.42095 . 1 . . . . . 656 ARG N . 53256 1 45 . 1 . 1 46 46 ASP H H 1 8.31473 0.10701 . 1 . . . . . 658 ASP H . 53256 1 46 . 1 . 1 46 46 ASP N N 15 121.26273 0.25781 . 1 . . . . . 658 ASP N . 53256 1 47 . 1 . 1 49 49 VAL H H 1 8.8617 0.0739 . 1 . . . . . 661 VAL H . 53256 1 48 . 1 . 1 49 49 VAL N N 15 121.76779 0.33592 . 1 . . . . . 661 VAL N . 53256 1 49 . 1 . 1 50 50 VAL H H 1 8.74732 0.06481 . 1 . . . . . 662 VAL H . 53256 1 50 . 1 . 1 50 50 VAL N N 15 128.22635 0.30866 . 1 . . . . . 662 VAL N . 53256 1 51 . 1 . 1 51 51 ASP H H 1 9.24436 0.07195 . 1 . . . . . 663 ASP H . 53256 1 52 . 1 . 1 51 51 ASP N N 15 128.61105 0.30867 . 1 . . . . . 663 ASP N . 53256 1 53 . 1 . 1 52 52 GLN H H 1 9.16716 0.05097 . 1 . . . . . 664 GLN H . 53256 1 54 . 1 . 1 52 52 GLN N N 15 130.84868 0.2913 . 1 . . . . . 664 GLN N . 53256 1 55 . 1 . 1 53 53 GLN H H 1 8.39681 0.07178 . 1 . . . . . 665 GLN H . 53256 1 56 . 1 . 1 53 53 GLN N N 15 119.63734 0.27037 . 1 . . . . . 665 GLN N . 53256 1 57 . 1 . 1 55 55 THR H H 1 8.00206 0.04348 . 1 . . . . . 667 THR H . 53256 1 58 . 1 . 1 55 55 THR N N 15 116.591 0.18523 . 1 . . . . . 667 THR N . 53256 1 59 . 1 . 1 57 57 ALA H H 1 7.87119 0.05897 . 1 . . . . . 669 ALA H . 53256 1 60 . 1 . 1 57 57 ALA N N 15 122.08228 0.29806 . 1 . . . . . 669 ALA N . 53256 1 61 . 1 . 1 58 58 LEU H H 1 7.41226 0.0451 . 1 . . . . . 670 LEU H . 53256 1 62 . 1 . 1 58 58 LEU N N 15 119.33549 0.19878 . 1 . . . . . 670 LEU N . 53256 1 63 . 1 . 1 59 59 LYS H H 1 7.41696 0.05986 . 1 . . . . . 671 LYS H . 53256 1 64 . 1 . 1 59 59 LYS N N 15 120.73354 0.231 . 1 . . . . . 671 LYS N . 53256 1 65 . 1 . 1 61 61 THR H H 1 8.01274 0.0675 . 1 . . . . . 673 THR H . 53256 1 66 . 1 . 1 61 61 THR N N 15 116.44112 0.23735 . 1 . . . . . 673 THR N . 53256 1 67 . 1 . 1 64 64 ALA H H 1 8.01319 0.07846 . 1 . . . . . 676 ALA H . 53256 1 68 . 1 . 1 64 64 ALA N N 15 124.32674 0.377 . 1 . . . . . 676 ALA N . 53256 1 69 . 1 . 1 65 65 TRP H H 1 7.97903 0.09788 . 1 . . . . . 677 TRP H . 53256 1 70 . 1 . 1 65 65 TRP N N 15 120.77016 0.25781 . 1 . . . . . 677 TRP N . 53256 1 71 . 1 . 1 66 66 THR H H 1 7.81065 0.07827 . 1 . . . . . 678 THR H . 53256 1 72 . 1 . 1 66 66 THR N N 15 116.23167 0.39375 . 1 . . . . . 678 THR N . 53256 1 73 . 1 . 1 67 67 ASP H H 1 8.09904 0.11138 . 1 . . . . . 679 ASP H . 53256 1 74 . 1 . 1 67 67 ASP N N 15 122.82036 0.31496 . 1 . . . . . 679 ASP N . 53256 1 75 . 1 . 1 68 68 GLY H H 1 8.24386 0.08226 . 1 . . . . . 680 GLY H . 53256 1 76 . 1 . 1 68 68 GLY N N 15 109.81575 0.41692 . 1 . . . . . 680 GLY N . 53256 1 77 . 1 . 1 69 69 ARG H H 1 7.97832 0.0616 . 1 . . . . . 681 ARG H . 53256 1 78 . 1 . 1 69 69 ARG N N 15 120.98112 0.25781 . 1 . . . . . 681 ARG N . 53256 1 79 . 1 . 1 70 70 GLN H H 1 8.39344 0.09598 . 1 . . . . . 682 GLN H . 53256 1 80 . 1 . 1 70 70 GLN N N 15 121.98846 0.24115 . 1 . . . . . 682 GLN N . 53256 1 81 . 1 . 1 71 71 SER H H 1 8.32877 0.07299 . 1 . . . . . 683 SER H . 53256 1 82 . 1 . 1 71 71 SER N N 15 117.97871 0.50453 . 1 . . . . . 683 SER N . 53256 1 83 . 1 . 1 72 72 THR H H 1 8.1808 0.10772 . 1 . . . . . 684 THR H . 53256 1 84 . 1 . 1 72 72 THR N N 15 116.21744 0.41556 . 1 . . . . . 684 THR N . 53256 1 85 . 1 . 1 73 73 GLU H H 1 8.35678 0.06274 . 1 . . . . . 685 GLU H . 53256 1 86 . 1 . 1 73 73 GLU N N 15 123.58803 0.36456 . 1 . . . . . 685 GLU N . 53256 1 87 . 1 . 1 74 74 SER H H 1 8.23014 0.08178 . 1 . . . . . 686 SER H . 53256 1 88 . 1 . 1 74 74 SER N N 15 117.10908 0.66557 . 1 . . . . . 686 SER N . 53256 1 89 . 1 . 1 75 75 GLU H H 1 8.31663 0.07094 . 1 . . . . . 687 GLU H . 53256 1 90 . 1 . 1 75 75 GLU N N 15 123.42133 0.40911 . 1 . . . . . 687 GLU N . 53256 1 91 . 1 . 1 76 76 THR H H 1 8.20602 0.08073 . 1 . . . . . 688 THR H . 53256 1 92 . 1 . 1 76 76 THR N N 15 118.77209 0.42905 . 1 . . . . . 688 THR N . 53256 1 93 . 1 . 1 78 78 ALA H H 1 8.32086 0.07611 . 1 . . . . . 690 ALA H . 53256 1 94 . 1 . 1 78 78 ALA N N 15 125.12867 0.6062 . 1 . . . . . 690 ALA N . 53256 1 95 . 1 . 1 79 79 LYS H H 1 8.44148 0.06969 . 1 . . . . . 691 LYS H . 53256 1 96 . 1 . 1 79 79 LYS N N 15 122.23446 0.23791 . 1 . . . . . 691 LYS N . 53256 1 97 . 1 . 1 80 80 SER H H 1 8.25171 0.09788 . 1 . . . . . 692 SER H . 53256 1 98 . 1 . 1 80 80 SER N N 15 118.06796 0.37071 . 1 . . . . . 692 SER N . 53256 1 99 . 1 . 1 81 81 VAL H H 1 8.09269 0.0844 . 1 . . . . . 693 VAL H . 53256 1 100 . 1 . 1 81 81 VAL N N 15 122.23247 0.44245 . 1 . . . . . 693 VAL N . 53256 1 101 . 1 . 1 82 82 LYS H H 1 7.86688 0.07428 . 1 . . . . . 694 LYS H . 53256 1 102 . 1 . 1 82 82 LYS N N 15 130.32825 0.3665 . 1 . . . . . 694 LYS N . 53256 1 stop_ save_