data_53257 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53257 _Entry.Title ; 1H, 15N Backbone chemical shifts of free 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 . . . . 53257 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53257 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 114 53257 '1H chemical shifts' 114 53257 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 . 53257 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' 53257 BMRB 53253 '1H 15N backbone chemical shifts 2pY Gab1 617-684' 53257 BMRB 53254 '1H, 15N N-SH2 of Gab1 bound to 2pY-Gab1 617-684' 53257 BMRB 53255 '1H 15N backbone chemical Shifts of 2pY Gab1 617-684 bound to N-SH2' 53257 BMRB 53256 '1H 15N backbone chemical shifts of 2pY Gab1 617-684 bound to C-SH2 domain of Shp2' 53257 BMRB 53258 'Backbone 1H and 15N chemical shift assignments for the C-Terminal SH2 domain of SHP2 bound to doubly phosphorylated Gab1' 53257 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53257 _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 . . . . 53257 1 2 Alaa Shaikhqasem . . . . 53257 1 3 Farzad Hamdi . . . . 53257 1 4 Tobias Gruber . . . . 53257 1 5 Felix Wiebe . . . . 53257 1 6 Constanze Breithaupt . . . . 53257 1 7 Judith Kniest . . . . 53257 1 8 Marc Lewitzky . . . . 53257 1 9 Christoph Parthier . . . . 53257 1 10 Fotios Kyrilis . . . . 53257 1 11 Jochen Balbach . . . . 53257 1 12 Panagiotis Kastritis . . . . 53257 1 13 Stephan Feller . . . . 53257 1 14 Milton Stubbs . . . . 53257 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53257 _Assembly.ID 1 _Assembly.Name C-SH2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states 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 C-SH2 1 $entity_1 . . yes native no no . . . 53257 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53257 _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 . 53257 1 2 98 LEU . 53257 1 3 99 LYS . 53257 1 4 100 TYR . 53257 1 5 101 PRO . 53257 1 6 102 LEU . 53257 1 7 103 ASN . 53257 1 8 104 CYS . 53257 1 9 105 ALA . 53257 1 10 106 ASP . 53257 1 11 107 PRO . 53257 1 12 108 THR . 53257 1 13 109 SER . 53257 1 14 110 GLU . 53257 1 15 111 ARG . 53257 1 16 112 TRP . 53257 1 17 113 PHE . 53257 1 18 114 HIS . 53257 1 19 115 GLY . 53257 1 20 116 HIS . 53257 1 21 117 LEU . 53257 1 22 118 SER . 53257 1 23 119 GLY . 53257 1 24 120 LYS . 53257 1 25 121 GLU . 53257 1 26 122 ALA . 53257 1 27 123 GLU . 53257 1 28 124 LYS . 53257 1 29 125 LEU . 53257 1 30 126 LEU . 53257 1 31 127 THR . 53257 1 32 128 GLU . 53257 1 33 129 LYS . 53257 1 34 130 GLY . 53257 1 35 131 LYS . 53257 1 36 132 HIS . 53257 1 37 133 GLY . 53257 1 38 134 SER . 53257 1 39 135 PHE . 53257 1 40 136 LEU . 53257 1 41 137 VAL . 53257 1 42 138 ARG . 53257 1 43 139 GLU . 53257 1 44 140 SER . 53257 1 45 141 GLN . 53257 1 46 142 SER . 53257 1 47 143 HIS . 53257 1 48 144 PRO . 53257 1 49 145 GLY . 53257 1 50 146 ASP . 53257 1 51 147 PHE . 53257 1 52 148 VAL . 53257 1 53 149 LEU . 53257 1 54 150 SER . 53257 1 55 151 VAL . 53257 1 56 152 ARG . 53257 1 57 153 THR . 53257 1 58 154 GLY . 53257 1 59 155 ASP . 53257 1 60 156 ASP . 53257 1 61 157 LYS . 53257 1 62 158 GLY . 53257 1 63 159 GLU . 53257 1 64 160 SER . 53257 1 65 161 ASN . 53257 1 66 162 ASP . 53257 1 67 163 GLY . 53257 1 68 164 LYS . 53257 1 69 165 SER . 53257 1 70 166 LYS . 53257 1 71 167 VAL . 53257 1 72 168 THR . 53257 1 73 169 HIS . 53257 1 74 170 VAL . 53257 1 75 171 MET . 53257 1 76 172 ILE . 53257 1 77 173 ARG . 53257 1 78 174 CYS . 53257 1 79 175 GLN . 53257 1 80 176 GLU . 53257 1 81 177 LEU . 53257 1 82 178 LYS . 53257 1 83 179 TYR . 53257 1 84 180 ASP . 53257 1 85 181 VAL . 53257 1 86 182 GLY . 53257 1 87 183 GLY . 53257 1 88 184 GLY . 53257 1 89 185 GLU . 53257 1 90 186 ARG . 53257 1 91 187 PHE . 53257 1 92 188 ASP . 53257 1 93 189 SER . 53257 1 94 190 LEU . 53257 1 95 191 THR . 53257 1 96 192 ASP . 53257 1 97 193 LEU . 53257 1 98 194 VAL . 53257 1 99 195 GLU . 53257 1 100 196 HIS . 53257 1 101 197 TYR . 53257 1 102 198 LYS . 53257 1 103 199 LYS . 53257 1 104 200 ASN . 53257 1 105 201 PRO . 53257 1 106 202 MET . 53257 1 107 203 VAL . 53257 1 108 204 GLU . 53257 1 109 205 THR . 53257 1 110 206 LEU . 53257 1 111 207 GLY . 53257 1 112 208 THR . 53257 1 113 209 VAL . 53257 1 114 210 LEU . 53257 1 115 211 GLN . 53257 1 116 212 LEU . 53257 1 117 213 LYS . 53257 1 118 214 GLN . 53257 1 119 215 PRO . 53257 1 120 216 LEU . 53257 1 121 217 ASN . 53257 1 122 218 THR . 53257 1 123 219 THR . 53257 1 124 220 ARG . 53257 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 53257 1 . LEU 2 2 53257 1 . LYS 3 3 53257 1 . TYR 4 4 53257 1 . PRO 5 5 53257 1 . LEU 6 6 53257 1 . ASN 7 7 53257 1 . CYS 8 8 53257 1 . ALA 9 9 53257 1 . ASP 10 10 53257 1 . PRO 11 11 53257 1 . THR 12 12 53257 1 . SER 13 13 53257 1 . GLU 14 14 53257 1 . ARG 15 15 53257 1 . TRP 16 16 53257 1 . PHE 17 17 53257 1 . HIS 18 18 53257 1 . GLY 19 19 53257 1 . HIS 20 20 53257 1 . LEU 21 21 53257 1 . SER 22 22 53257 1 . GLY 23 23 53257 1 . LYS 24 24 53257 1 . GLU 25 25 53257 1 . ALA 26 26 53257 1 . GLU 27 27 53257 1 . LYS 28 28 53257 1 . LEU 29 29 53257 1 . LEU 30 30 53257 1 . THR 31 31 53257 1 . GLU 32 32 53257 1 . LYS 33 33 53257 1 . GLY 34 34 53257 1 . LYS 35 35 53257 1 . HIS 36 36 53257 1 . GLY 37 37 53257 1 . SER 38 38 53257 1 . PHE 39 39 53257 1 . LEU 40 40 53257 1 . VAL 41 41 53257 1 . ARG 42 42 53257 1 . GLU 43 43 53257 1 . SER 44 44 53257 1 . GLN 45 45 53257 1 . SER 46 46 53257 1 . HIS 47 47 53257 1 . PRO 48 48 53257 1 . GLY 49 49 53257 1 . ASP 50 50 53257 1 . PHE 51 51 53257 1 . VAL 52 52 53257 1 . LEU 53 53 53257 1 . SER 54 54 53257 1 . VAL 55 55 53257 1 . ARG 56 56 53257 1 . THR 57 57 53257 1 . GLY 58 58 53257 1 . ASP 59 59 53257 1 . ASP 60 60 53257 1 . LYS 61 61 53257 1 . GLY 62 62 53257 1 . GLU 63 63 53257 1 . SER 64 64 53257 1 . ASN 65 65 53257 1 . ASP 66 66 53257 1 . GLY 67 67 53257 1 . LYS 68 68 53257 1 . SER 69 69 53257 1 . LYS 70 70 53257 1 . VAL 71 71 53257 1 . THR 72 72 53257 1 . HIS 73 73 53257 1 . VAL 74 74 53257 1 . MET 75 75 53257 1 . ILE 76 76 53257 1 . ARG 77 77 53257 1 . CYS 78 78 53257 1 . GLN 79 79 53257 1 . GLU 80 80 53257 1 . LEU 81 81 53257 1 . LYS 82 82 53257 1 . TYR 83 83 53257 1 . ASP 84 84 53257 1 . VAL 85 85 53257 1 . GLY 86 86 53257 1 . GLY 87 87 53257 1 . GLY 88 88 53257 1 . GLU 89 89 53257 1 . ARG 90 90 53257 1 . PHE 91 91 53257 1 . ASP 92 92 53257 1 . SER 93 93 53257 1 . LEU 94 94 53257 1 . THR 95 95 53257 1 . ASP 96 96 53257 1 . LEU 97 97 53257 1 . VAL 98 98 53257 1 . GLU 99 99 53257 1 . HIS 100 100 53257 1 . TYR 101 101 53257 1 . LYS 102 102 53257 1 . LYS 103 103 53257 1 . ASN 104 104 53257 1 . PRO 105 105 53257 1 . MET 106 106 53257 1 . VAL 107 107 53257 1 . GLU 108 108 53257 1 . THR 109 109 53257 1 . LEU 110 110 53257 1 . GLY 111 111 53257 1 . THR 112 112 53257 1 . VAL 113 113 53257 1 . LEU 114 114 53257 1 . GLN 115 115 53257 1 . LEU 116 116 53257 1 . LYS 117 117 53257 1 . GLN 118 118 53257 1 . PRO 119 119 53257 1 . LEU 120 120 53257 1 . ASN 121 121 53257 1 . THR 122 122 53257 1 . THR 123 123 53257 1 . ARG 124 124 53257 1 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 53257 _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 . . . . . . . . . . . . . 53257 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 53257 _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 . . . 53257 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53257 _Sample.ID 1 _Sample.Name '1H, 15N, 13C C-SH2 domain free' _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 C-SH2 '[U-10% 13C; U-99% 15N]' . . 1 $entity_1 . . 750 . . uM . . . . 53257 1 2 'Bis Tris / HCl' 'natural abundance' . . . . . . 20 . . mM . . . . 53257 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 53257 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 53257 _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 53257 1 pH 6.0 . pH 53257 1 pressure 1 . atm 53257 1 temperature 273.15 . K 53257 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53257 _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' . 53257 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 53257 _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 53257 _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 no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53257 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 53257 _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 . . . . . 53257 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53257 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 53257 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H, 15N C-SH2 free' _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' . . . 53257 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 . . 53257 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 7 7 ASN H H 1 8.42062 0.07296 . 1 . . . . . 103 ASN H . 53257 1 2 . 1 . 1 7 7 ASN N N 15 119.4198 0.44035 . 1 . . . . . 103 ASN N . 53257 1 3 . 1 . 1 8 8 CYS H H 1 8.22011 0.03124 . 1 . . . . . 104 CYS H . 53257 1 4 . 1 . 1 8 8 CYS N N 15 120.12728 0.26831 . 1 . . . . . 104 CYS N . 53257 1 5 . 1 . 1 9 9 ALA H H 1 8.35727 0.05288 . 1 . . . . . 105 ALA H . 53257 1 6 . 1 . 1 9 9 ALA N N 15 126.68424 0.26245 . 1 . . . . . 105 ALA N . 53257 1 7 . 1 . 1 10 10 ASP H H 1 8.13936 0.05556 . 1 . . . . . 106 ASP H . 53257 1 8 . 1 . 1 10 10 ASP N N 15 121.8912 0.36258 . 1 . . . . . 106 ASP N . 53257 1 9 . 1 . 1 12 12 THR H H 1 7.51033 0.08152 . 1 . . . . . 108 THR H . 53257 1 10 . 1 . 1 12 12 THR N N 15 110.41159 0.24738 . 1 . . . . . 108 THR N . 53257 1 11 . 1 . 1 13 13 SER H H 1 7.82095 0.02807 . 1 . . . . . 109 SER H . 53257 1 12 . 1 . 1 13 13 SER N N 15 117.16117 0.29263 . 1 . . . . . 109 SER N . 53257 1 13 . 1 . 1 14 14 GLU H H 1 7.5424 0.05453 . 1 . . . . . 110 GLU H . 53257 1 14 . 1 . 1 14 14 GLU N N 15 122.60088 0.29236 . 1 . . . . . 110 GLU N . 53257 1 15 . 1 . 1 15 15 ARG H H 1 8.78969 0.06581 . 1 . . . . . 111 ARG H . 53257 1 16 . 1 . 1 15 15 ARG N N 15 120.9566 0.29964 . 1 . . . . . 111 ARG N . 53257 1 17 . 1 . 1 16 16 TRP H H 1 6.26362 0.07418 . 1 . . . . . 112 TRP H . 53257 1 18 . 1 . 1 16 16 TRP N N 15 110.00069 0.42527 . 1 . . . . . 112 TRP N . 53257 1 19 . 1 . 1 17 17 PHE H H 1 7.63991 0.09842 . 1 . . . . . 113 PHE H . 53257 1 20 . 1 . 1 17 17 PHE N N 15 124.7256 0.47765 . 1 . . . . . 113 PHE N . 53257 1 21 . 1 . 1 18 18 HIS H H 1 8.96743 0.0357 . 1 . . . . . 114 HIS H . 53257 1 22 . 1 . 1 18 18 HIS N N 15 126.69139 0.27993 . 1 . . . . . 114 HIS N . 53257 1 23 . 1 . 1 19 19 GLY H H 1 5.61516 0.0309 . 1 . . . . . 115 GLY H . 53257 1 24 . 1 . 1 19 19 GLY N N 15 105.56705 0.11075 . 1 . . . . . 115 GLY N . 53257 1 25 . 1 . 1 20 20 HIS H H 1 8.83392 0.05841 . 1 . . . . . 116 HIS H . 53257 1 26 . 1 . 1 20 20 HIS N N 15 125.77116 0.47396 . 1 . . . . . 116 HIS N . 53257 1 27 . 1 . 1 21 21 LEU H H 1 7.44468 0.07091 . 1 . . . . . 117 LEU H . 53257 1 28 . 1 . 1 21 21 LEU N N 15 126.81789 0.3896 . 1 . . . . . 117 LEU N . 53257 1 29 . 1 . 1 22 22 SER H H 1 8.99093 0.03164 . 1 . . . . . 118 SER H . 53257 1 30 . 1 . 1 22 22 SER N N 15 124.48618 0.27494 . 1 . . . . . 118 SER N . 53257 1 31 . 1 . 1 23 23 GLY H H 1 8.73045 0.03271 . 1 . . . . . 119 GLY H . 53257 1 32 . 1 . 1 23 23 GLY N N 15 110.61633 0.18 . 1 . . . . . 119 GLY N . 53257 1 33 . 1 . 1 24 24 LYS H H 1 8.2393 0.05148 . 1 . . . . . 120 LYS H . 53257 1 34 . 1 . 1 24 24 LYS N N 15 121.43426 0.46829 . 1 . . . . . 120 LYS N . 53257 1 35 . 1 . 1 25 25 GLU H H 1 7.69447 0.08348 . 1 . . . . . 121 GLU H . 53257 1 36 . 1 . 1 25 25 GLU N N 15 120.62984 0.40328 . 1 . . . . . 121 GLU N . 53257 1 37 . 1 . 1 26 26 ALA H H 1 8.53269 0.02914 . 1 . . . . . 122 ALA H . 53257 1 38 . 1 . 1 26 26 ALA N N 15 122.54037 0.21123 . 1 . . . . . 122 ALA N . 53257 1 39 . 1 . 1 27 27 GLU H H 1 8.38242 0.05129 . 1 . . . . . 123 GLU H . 53257 1 40 . 1 . 1 27 27 GLU N N 15 117.22097 0.15617 . 1 . . . . . 123 GLU N . 53257 1 41 . 1 . 1 28 28 LYS H H 1 7.83532 0.04422 . 1 . . . . . 124 LYS H . 53257 1 42 . 1 . 1 28 28 LYS N N 15 123.28534 0.38771 . 1 . . . . . 124 LYS N . 53257 1 43 . 1 . 1 29 29 LEU H H 1 7.94118 0.05037 . 1 . . . . . 125 LEU H . 53257 1 44 . 1 . 1 29 29 LEU N N 15 119.59555 0.33556 . 1 . . . . . 125 LEU N . 53257 1 45 . 1 . 1 30 30 LEU H H 1 8.17823 0.07441 . 1 . . . . . 126 LEU H . 53257 1 46 . 1 . 1 30 30 LEU N N 15 116.85842 0.48155 . 1 . . . . . 126 LEU N . 53257 1 47 . 1 . 1 31 31 THR H H 1 8.09262 0.03155 . 1 . . . . . 127 THR H . 53257 1 48 . 1 . 1 31 31 THR N N 15 115.78659 0.36271 . 1 . . . . . 127 THR N . 53257 1 49 . 1 . 1 32 32 GLU H H 1 8.2468 0.02742 . 1 . . . . . 128 GLU H . 53257 1 50 . 1 . 1 32 32 GLU N N 15 119.91013 0.21255 . 1 . . . . . 128 GLU N . 53257 1 51 . 1 . 1 33 33 LYS H H 1 8.21222 0.08214 . 1 . . . . . 129 LYS H . 53257 1 52 . 1 . 1 33 33 LYS N N 15 114.28901 0.37355 . 1 . . . . . 129 LYS N . 53257 1 53 . 1 . 1 34 34 GLY H H 1 7.13826 0.09256 . 1 . . . . . 130 GLY H . 53257 1 54 . 1 . 1 34 34 GLY N N 15 107.27451 0.47587 . 1 . . . . . 130 GLY N . 53257 1 55 . 1 . 1 35 35 LYS H H 1 8.41196 0.04367 . 1 . . . . . 131 LYS H . 53257 1 56 . 1 . 1 35 35 LYS N N 15 116.95728 0.31069 . 1 . . . . . 131 LYS N . 53257 1 57 . 1 . 1 36 36 HIS H H 1 9.06908 0.03327 . 1 . . . . . 132 HIS H . 53257 1 58 . 1 . 1 36 36 HIS N N 15 121.80791 0.44097 . 1 . . . . . 132 HIS N . 53257 1 59 . 1 . 1 37 37 GLY H H 1 8.72477 0.07262 . 1 . . . . . 133 GLY H . 53257 1 60 . 1 . 1 37 37 GLY N N 15 116.75111 0.34424 . 1 . . . . . 133 GLY N . 53257 1 61 . 1 . 1 38 38 SER H H 1 8.76362 0.03554 . 1 . . . . . 134 SER H . 53257 1 62 . 1 . 1 38 38 SER N N 15 121.48696 0.22587 . 1 . . . . . 134 SER N . 53257 1 63 . 1 . 1 39 39 PHE H H 1 7.50488 0.07512 . 1 . . . . . 135 PHE H . 53257 1 64 . 1 . 1 39 39 PHE N N 15 117.10201 0.37497 . 1 . . . . . 135 PHE N . 53257 1 65 . 1 . 1 40 40 LEU H H 1 9.00322 0.04193 . 1 . . . . . 136 LEU H . 53257 1 66 . 1 . 1 40 40 LEU N N 15 115.5767 0.27941 . 1 . . . . . 136 LEU N . 53257 1 67 . 1 . 1 41 41 VAL H H 1 9.29556 0.03425 . 1 . . . . . 137 VAL H . 53257 1 68 . 1 . 1 41 41 VAL N N 15 120.80899 0.38004 . 1 . . . . . 137 VAL N . 53257 1 69 . 1 . 1 42 42 ARG H H 1 9.35254 0.05858 . 1 . . . . . 138 ARG H . 53257 1 70 . 1 . 1 42 42 ARG N N 15 124.28139 0.4855 . 1 . . . . . 138 ARG N . 53257 1 71 . 1 . 1 43 43 GLU H H 1 8.74647 0.03689 . 1 . . . . . 139 GLU H . 53257 1 72 . 1 . 1 43 43 GLU N N 15 121.75417 0.25689 . 1 . . . . . 139 GLU N . 53257 1 73 . 1 . 1 44 44 SER H H 1 7.85812 0.09767 . 1 . . . . . 140 SER H . 53257 1 74 . 1 . 1 44 44 SER N N 15 115.88018 0.24897 . 1 . . . . . 140 SER N . 53257 1 75 . 1 . 1 45 45 GLN H H 1 8.72509 0.02435 . 1 . . . . . 141 GLN H . 53257 1 76 . 1 . 1 45 45 GLN N N 15 127.58512 0.28884 . 1 . . . . . 141 GLN N . 53257 1 77 . 1 . 1 46 46 SER H H 1 7.91004 0.10031 . 1 . . . . . 142 SER H . 53257 1 78 . 1 . 1 46 46 SER N N 15 113.93227 0.42883 . 1 . . . . . 142 SER N . 53257 1 79 . 1 . 1 47 47 HIS H H 1 7.71985 0.01947 . 1 . . . . . 143 HIS H . 53257 1 80 . 1 . 1 47 47 HIS N N 15 121.80601 0.40723 . 1 . . . . . 143 HIS N . 53257 1 81 . 1 . 1 49 49 GLY H H 1 8.90097 0.08803 . 1 . . . . . 145 GLY H . 53257 1 82 . 1 . 1 49 49 GLY N N 15 115.75064 0.4159 . 1 . . . . . 145 GLY N . 53257 1 83 . 1 . 1 50 50 ASP H H 1 7.65528 0.05607 . 1 . . . . . 146 ASP H . 53257 1 84 . 1 . 1 50 50 ASP N N 15 119.15681 0.40222 . 1 . . . . . 146 ASP N . 53257 1 85 . 1 . 1 51 51 PHE H H 1 9.14055 0.0532 . 1 . . . . . 147 PHE H . 53257 1 86 . 1 . 1 51 51 PHE N N 15 118.18781 0.37399 . 1 . . . . . 147 PHE N . 53257 1 87 . 1 . 1 52 52 VAL H H 1 9.52337 0.05564 . 1 . . . . . 148 VAL H . 53257 1 88 . 1 . 1 52 52 VAL N N 15 121.15952 0.2475 . 1 . . . . . 148 VAL N . 53257 1 89 . 1 . 1 53 53 LEU H H 1 9.40777 0.04955 . 1 . . . . . 149 LEU H . 53257 1 90 . 1 . 1 53 53 LEU N N 15 130.86198 0.35567 . 1 . . . . . 149 LEU N . 53257 1 91 . 1 . 1 54 54 SER H H 1 9.14694 0.03281 . 1 . . . . . 150 SER H . 53257 1 92 . 1 . 1 54 54 SER N N 15 125.87672 0.21914 . 1 . . . . . 150 SER N . 53257 1 93 . 1 . 1 55 55 VAL H H 1 8.8109 0.04977 . 1 . . . . . 151 VAL H . 53257 1 94 . 1 . 1 55 55 VAL N N 15 123.52816 0.41781 . 1 . . . . . 151 VAL N . 53257 1 95 . 1 . 1 56 56 ARG H H 1 8.98781 0.07682 . 1 . . . . . 152 ARG H . 53257 1 96 . 1 . 1 56 56 ARG N N 15 129.16306 0.41781 . 1 . . . . . 152 ARG N . 53257 1 97 . 1 . 1 57 57 THR H H 1 8.65002 0.03756 . 1 . . . . . 153 THR H . 53257 1 98 . 1 . 1 57 57 THR N N 15 122.61307 0.26038 . 1 . . . . . 153 THR N . 53257 1 99 . 1 . 1 58 58 GLY H H 1 9.3365 0.07959 . 1 . . . . . 154 GLY H . 53257 1 100 . 1 . 1 58 58 GLY N N 15 112.37882 0.36028 . 1 . . . . . 154 GLY N . 53257 1 101 . 1 . 1 59 59 ASP H H 1 8.36799 0.0275 . 1 . . . . . 155 ASP H . 53257 1 102 . 1 . 1 59 59 ASP N N 15 121.31689 0.29345 . 1 . . . . . 155 ASP N . 53257 1 103 . 1 . 1 60 60 ASP H H 1 8.45781 0.04183 . 1 . . . . . 156 ASP H . 53257 1 104 . 1 . 1 60 60 ASP N N 15 121.1797 0.48328 . 1 . . . . . 156 ASP N . 53257 1 105 . 1 . 1 61 61 LYS H H 1 8.27948 0.04727 . 1 . . . . . 157 LYS H . 53257 1 106 . 1 . 1 61 61 LYS N N 15 120.93683 0.36038 . 1 . . . . . 157 LYS N . 53257 1 107 . 1 . 1 62 62 GLY H H 1 8.21933 0.06014 . 1 . . . . . 158 GLY H . 53257 1 108 . 1 . 1 62 62 GLY N N 15 109.95415 0.27847 . 1 . . . . . 158 GLY N . 53257 1 109 . 1 . 1 63 63 GLU H H 1 8.39179 0.0311 . 1 . . . . . 159 GLU H . 53257 1 110 . 1 . 1 63 63 GLU N N 15 121.24016 0.4828 . 1 . . . . . 159 GLU N . 53257 1 111 . 1 . 1 64 64 SER H H 1 8.33758 0.06517 . 1 . . . . . 160 SER H . 53257 1 112 . 1 . 1 64 64 SER N N 15 116.57278 0.33999 . 1 . . . . . 160 SER N . 53257 1 113 . 1 . 1 65 65 ASN H H 1 8.50802 0.03861 . 1 . . . . . 161 ASN H . 53257 1 114 . 1 . 1 65 65 ASN N N 15 121.25877 0.46781 . 1 . . . . . 161 ASN N . 53257 1 115 . 1 . 1 66 66 ASP H H 1 8.17298 0.04034 . 1 . . . . . 162 ASP H . 53257 1 116 . 1 . 1 66 66 ASP N N 15 119.87015 0.45585 . 1 . . . . . 162 ASP N . 53257 1 117 . 1 . 1 67 67 GLY H H 1 8.25118 0.034 . 1 . . . . . 163 GLY H . 53257 1 118 . 1 . 1 67 67 GLY N N 15 109.30537 0.3772 . 1 . . . . . 163 GLY N . 53257 1 119 . 1 . 1 68 68 LYS H H 1 7.91143 0.04688 . 1 . . . . . 164 LYS H . 53257 1 120 . 1 . 1 68 68 LYS N N 15 121.03687 0.33462 . 1 . . . . . 164 LYS N . 53257 1 121 . 1 . 1 69 69 SER H H 1 8.26905 0.04568 . 1 . . . . . 165 SER H . 53257 1 122 . 1 . 1 69 69 SER N N 15 117.53268 0.38083 . 1 . . . . . 165 SER N . 53257 1 123 . 1 . 1 70 70 LYS H H 1 8.56931 0.07273 . 1 . . . . . 166 LYS H . 53257 1 124 . 1 . 1 70 70 LYS N N 15 123.75054 0.31113 . 1 . . . . . 166 LYS N . 53257 1 125 . 1 . 1 71 71 VAL H H 1 8.00302 0.06083 . 1 . . . . . 167 VAL H . 53257 1 126 . 1 . 1 71 71 VAL N N 15 121.63692 0.41604 . 1 . . . . . 167 VAL N . 53257 1 127 . 1 . 1 72 72 THR H H 1 8.74903 0.05828 . 1 . . . . . 168 THR H . 53257 1 128 . 1 . 1 72 72 THR N N 15 124.91405 0.426 . 1 . . . . . 168 THR N . 53257 1 129 . 1 . 1 73 73 HIS H H 1 8.68801 0.0502 . 1 . . . . . 169 HIS H . 53257 1 130 . 1 . 1 73 73 HIS N N 15 126.90105 0.37642 . 1 . . . . . 169 HIS N . 53257 1 131 . 1 . 1 74 74 VAL H H 1 9.63986 0.07916 . 1 . . . . . 170 VAL H . 53257 1 132 . 1 . 1 74 74 VAL N N 15 127.82323 0.36445 . 1 . . . . . 170 VAL N . 53257 1 133 . 1 . 1 75 75 MET H H 1 8.74903 0.05198 . 1 . . . . . 171 MET H . 53257 1 134 . 1 . 1 75 75 MET N N 15 127.94489 0.26412 . 1 . . . . . 171 MET N . 53257 1 135 . 1 . 1 76 76 ILE H H 1 8.71181 0.03585 . 1 . . . . . 172 ILE H . 53257 1 136 . 1 . 1 76 76 ILE N N 15 125.66249 0.46567 . 1 . . . . . 172 ILE N . 53257 1 137 . 1 . 1 77 77 ARG H H 1 8.72706 0.0531 . 1 . . . . . 173 ARG H . 53257 1 138 . 1 . 1 77 77 ARG N N 15 128.91998 0.35578 . 1 . . . . . 173 ARG N . 53257 1 139 . 1 . 1 78 78 CYS H H 1 8.63492 0.02271 . 1 . . . . . 174 CYS H . 53257 1 140 . 1 . 1 78 78 CYS N N 15 125.34094 0.42234 . 1 . . . . . 174 CYS N . 53257 1 141 . 1 . 1 79 79 GLN H H 1 8.68676 0.02395 . 1 . . . . . 175 GLN H . 53257 1 142 . 1 . 1 79 79 GLN N N 15 128.88644 0.36428 . 1 . . . . . 175 GLN N . 53257 1 143 . 1 . 1 80 80 GLU H H 1 9.2871 0.07708 . 1 . . . . . 176 GLU H . 53257 1 144 . 1 . 1 80 80 GLU N N 15 126.01333 0.34873 . 1 . . . . . 176 GLU N . 53257 1 145 . 1 . 1 81 81 LEU H H 1 8.27632 0.03878 . 1 . . . . . 177 LEU H . 53257 1 146 . 1 . 1 81 81 LEU N N 15 109.48939 0.25476 . 1 . . . . . 177 LEU N . 53257 1 147 . 1 . 1 82 82 LYS H H 1 7.48351 0.04794 . 1 . . . . . 178 LYS H . 53257 1 148 . 1 . 1 82 82 LYS N N 15 118.70087 0.48563 . 1 . . . . . 178 LYS N . 53257 1 149 . 1 . 1 83 83 TYR H H 1 9.32982 0.03065 . 1 . . . . . 179 TYR H . 53257 1 150 . 1 . 1 83 83 TYR N N 15 120.80899 0.38004 . 1 . . . . . 179 TYR N . 53257 1 151 . 1 . 1 84 84 ASP H H 1 9.14795 0.07859 . 1 . . . . . 180 ASP H . 53257 1 152 . 1 . 1 84 84 ASP N N 15 119.99162 0.41936 . 1 . . . . . 180 ASP N . 53257 1 153 . 1 . 1 85 85 VAL H H 1 8.62292 0.07457 . 1 . . . . . 181 VAL H . 53257 1 154 . 1 . 1 85 85 VAL N N 15 113.88986 0.31733 . 1 . . . . . 181 VAL N . 53257 1 155 . 1 . 1 86 86 GLY H H 1 9.3559 0.06336 . 1 . . . . . 182 GLY H . 53257 1 156 . 1 . 1 86 86 GLY N N 15 113.46412 0.36297 . 1 . . . . . 182 GLY N . 53257 1 157 . 1 . 1 87 87 GLY H H 1 8.05899 0.03271 . 1 . . . . . 183 GLY H . 53257 1 158 . 1 . 1 87 87 GLY N N 15 108.37724 0.28858 . 1 . . . . . 183 GLY N . 53257 1 159 . 1 . 1 88 88 GLY H H 1 8.40699 0.04021 . 1 . . . . . 184 GLY H . 53257 1 160 . 1 . 1 88 88 GLY N N 15 108.91821 0.21725 . 1 . . . . . 184 GLY N . 53257 1 161 . 1 . 1 89 89 GLU H H 1 7.94569 0.04179 . 1 . . . . . 185 GLU H . 53257 1 162 . 1 . 1 89 89 GLU N N 15 121.42845 0.26146 . 1 . . . . . 185 GLU N . 53257 1 163 . 1 . 1 90 90 ARG H H 1 7.83659 0.06187 . 1 . . . . . 186 ARG H . 53257 1 164 . 1 . 1 90 90 ARG N N 15 120.42957 0.47067 . 1 . . . . . 186 ARG N . 53257 1 165 . 1 . 1 91 91 PHE H H 1 9.36703 0.07412 . 1 . . . . . 187 PHE H . 53257 1 166 . 1 . 1 91 91 PHE N N 15 120.21822 0.38776 . 1 . . . . . 187 PHE N . 53257 1 167 . 1 . 1 92 92 ASP H H 1 9.93799 0.07009 . 1 . . . . . 188 ASP H . 53257 1 168 . 1 . 1 92 92 ASP N N 15 121.4857 0.32717 . 1 . . . . . 188 ASP N . 53257 1 169 . 1 . 1 93 93 SER H H 1 7.52427 0.07427 . 1 . . . . . 189 SER H . 53257 1 170 . 1 . 1 93 93 SER N N 15 109.12502 0.44968 . 1 . . . . . 189 SER N . 53257 1 171 . 1 . 1 94 94 LEU H H 1 8.71812 0.04371 . 1 . . . . . 190 LEU H . 53257 1 172 . 1 . 1 94 94 LEU N N 15 122.91435 0.16614 . 1 . . . . . 190 LEU N . 53257 1 173 . 1 . 1 95 95 THR H H 1 7.93262 0.07739 . 1 . . . . . 191 THR H . 53257 1 174 . 1 . 1 95 95 THR N N 15 115.38057 0.46513 . 1 . . . . . 191 THR N . 53257 1 175 . 1 . 1 96 96 ASP H H 1 7.76108 0.02741 . 1 . . . . . 192 ASP H . 53257 1 176 . 1 . 1 96 96 ASP N N 15 121.76707 0.3278 . 1 . . . . . 192 ASP N . 53257 1 177 . 1 . 1 97 97 LEU H H 1 6.97195 0.07935 . 1 . . . . . 193 LEU H . 53257 1 178 . 1 . 1 97 97 LEU N N 15 123.17048 0.26767 . 1 . . . . . 193 LEU N . 53257 1 179 . 1 . 1 98 98 VAL H H 1 7.96327 0.03609 . 1 . . . . . 194 VAL H . 53257 1 180 . 1 . 1 98 98 VAL N N 15 120.8476 0.25426 . 1 . . . . . 194 VAL N . 53257 1 181 . 1 . 1 99 99 GLU H H 1 8.27324 0.05459 . 1 . . . . . 195 GLU H . 53257 1 182 . 1 . 1 99 99 GLU N N 15 116.6511 0.37975 . 1 . . . . . 195 GLU N . 53257 1 183 . 1 . 1 100 100 HIS H H 1 7.68409 0.04217 . 1 . . . . . 196 HIS H . 53257 1 184 . 1 . 1 100 100 HIS N N 15 118.47972 0.42529 . 1 . . . . . 196 HIS N . 53257 1 185 . 1 . 1 101 101 TYR H H 1 7.65872 0.05395 . 1 . . . . . 197 TYR H . 53257 1 186 . 1 . 1 101 101 TYR N N 15 118.06788 0.22467 . 1 . . . . . 197 TYR N . 53257 1 187 . 1 . 1 102 102 LYS H H 1 7.69119 0.08004 . 1 . . . . . 198 LYS H . 53257 1 188 . 1 . 1 102 102 LYS N N 15 119.95014 0.31596 . 1 . . . . . 198 LYS N . 53257 1 189 . 1 . 1 103 103 LYS H H 1 6.87272 0.07222 . 1 . . . . . 199 LYS H . 53257 1 190 . 1 . 1 103 103 LYS N N 15 116.54963 0.47476 . 1 . . . . . 199 LYS N . 53257 1 191 . 1 . 1 104 104 ASN H H 1 7.54694 0.03476 . 1 . . . . . 200 ASN H . 53257 1 192 . 1 . 1 104 104 ASN N N 15 118.75649 0.48563 . 1 . . . . . 200 ASN N . 53257 1 193 . 1 . 1 106 106 MET H H 1 8.63905 0.04541 . 1 . . . . . 202 MET H . 53257 1 194 . 1 . 1 106 106 MET N N 15 121.90589 0.24536 . 1 . . . . . 202 MET N . 53257 1 195 . 1 . 1 107 107 VAL H H 1 8.20694 0.03967 . 1 . . . . . 203 VAL H . 53257 1 196 . 1 . 1 107 107 VAL N N 15 124.12595 0.22941 . 1 . . . . . 203 VAL N . 53257 1 197 . 1 . 1 108 108 GLU H H 1 8.63764 0.04448 . 1 . . . . . 204 GLU H . 53257 1 198 . 1 . 1 108 108 GLU N N 15 126.87228 0.37642 . 1 . . . . . 204 GLU N . 53257 1 199 . 1 . 1 109 109 THR H H 1 8.21152 0.06065 . 1 . . . . . 205 THR H . 53257 1 200 . 1 . 1 109 109 THR N N 15 116.24843 0.41155 . 1 . . . . . 205 THR N . 53257 1 201 . 1 . 1 110 110 LEU H H 1 8.25146 0.0276 . 1 . . . . . 206 LEU H . 53257 1 202 . 1 . 1 110 110 LEU N N 15 121.07906 0.30275 . 1 . . . . . 206 LEU N . 53257 1 203 . 1 . 1 111 111 GLY H H 1 8.22849 0.05918 . 1 . . . . . 207 GLY H . 53257 1 204 . 1 . 1 111 111 GLY N N 15 108.57301 0.3967 . 1 . . . . . 207 GLY N . 53257 1 205 . 1 . 1 112 112 THR H H 1 7.72098 0.05268 . 1 . . . . . 208 THR H . 53257 1 206 . 1 . 1 112 112 THR N N 15 115.93564 0.44854 . 1 . . . . . 208 THR N . 53257 1 207 . 1 . 1 113 113 VAL H H 1 8.30145 0.03923 . 1 . . . . . 209 VAL H . 53257 1 208 . 1 . 1 113 113 VAL N N 15 123.68658 0.17444 . 1 . . . . . 209 VAL N . 53257 1 209 . 1 . 1 114 114 LEU H H 1 8.84677 0.04408 . 1 . . . . . 210 LEU H . 53257 1 210 . 1 . 1 114 114 LEU N N 15 128.63515 0.34224 . 1 . . . . . 210 LEU N . 53257 1 211 . 1 . 1 115 115 GLN H H 1 7.91398 0.04332 . 1 . . . . . 211 GLN H . 53257 1 212 . 1 . 1 115 115 GLN N N 15 123.12219 0.3458 . 1 . . . . . 211 GLN N . 53257 1 213 . 1 . 1 116 116 LEU H H 1 8.39371 0.04464 . 1 . . . . . 212 LEU H . 53257 1 214 . 1 . 1 116 116 LEU N N 15 125.32844 0.46839 . 1 . . . . . 212 LEU N . 53257 1 215 . 1 . 1 117 117 LYS H H 1 9.00349 0.06006 . 1 . . . . . 213 LYS H . 53257 1 216 . 1 . 1 117 117 LYS N N 15 122.6115 0.46231 . 1 . . . . . 213 LYS N . 53257 1 217 . 1 . 1 118 118 GLN H H 1 7.45475 0.04375 . 1 . . . . . 214 GLN H . 53257 1 218 . 1 . 1 118 118 GLN N N 15 116.51244 0.43476 . 1 . . . . . 214 GLN N . 53257 1 219 . 1 . 1 120 120 LEU H H 1 8.51882 0.05554 . 1 . . . . . 216 LEU H . 53257 1 220 . 1 . 1 120 120 LEU N N 15 126.33716 0.30584 . 1 . . . . . 216 LEU N . 53257 1 221 . 1 . 1 121 121 ASN H H 1 8.44702 0.04505 . 1 . . . . . 217 ASN H . 53257 1 222 . 1 . 1 121 121 ASN N N 15 125.74759 0.4431 . 1 . . . . . 217 ASN N . 53257 1 223 . 1 . 1 122 122 THR H H 1 8.47524 0.10105 . 1 . . . . . 218 THR H . 53257 1 224 . 1 . 1 122 122 THR N N 15 114.36803 0.43146 . 1 . . . . . 218 THR N . 53257 1 225 . 1 . 1 123 123 THR H H 1 8.1649 0.02988 . 1 . . . . . 219 THR H . 53257 1 226 . 1 . 1 123 123 THR N N 15 115.78973 0.24113 . 1 . . . . . 219 THR N . 53257 1 227 . 1 . 1 124 124 ARG H H 1 7.81341 0.10315 . 1 . . . . . 220 ARG H . 53257 1 228 . 1 . 1 124 124 ARG N N 15 128.73666 0.44399 . 1 . . . . . 220 ARG N . 53257 1 stop_ save_