data_53253 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53253 _Entry.Title ; 1H 15N backbone chemical shifts 2pY Gab1 613-694 ; _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 . . . . 53253 2 Jochen Balbach . . . . 53253 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53253 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 66 53253 '1H chemical shifts' 66 53253 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 . 53253 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' 53253 BMRB 53254 '1H, 15N N-SH2 of Gab1 bound to 2pY-Gab1 613-694' 53253 BMRB 53255 '1H 15N backbone chemical Shifts of 2pY Gab1 613-694 bound to N-SH2' 53253 BMRB 53256 '1H 15N backbone chemical shifts of 2pY Gab1 613-694 bound to C-SH2 domain of Shp2' 53253 BMRB 53257 '1H, 15N Backbone chemical shifts of free C-SH2 domain of Shp2' 53253 BMRB 53258 'Backbone 1H and 15N chemical shift assignments for the C-Terminal SH2 domain of SHP2 bound to doubly phosphorylated Gab1' 53253 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53253 _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 . . . . 53253 1 2 Alaa Shaikhqasem . . . . 53253 1 3 Farzad Hamdi . . . . 53253 1 4 Tobias Gruber . . . . 53253 1 5 Felix Wiebe . . . . 53253 1 6 Constanze Breithaupt . . . . 53253 1 7 Judith Kniest . . . . 53253 1 8 Marc Lewitzky . . . . 53253 1 9 Christoph Parthier . . . . 53253 1 10 Fotios Kyrilis . . . . 53253 1 11 Jochen Balbach . . . . 53253 1 12 Panagiotis Kastritis . . . . 53253 1 13 Stephan Feller . . . . 53253 1 14 Milton Stubbs . . . . 53253 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53253 _Assembly.ID 1 _Assembly.Name 'free 2pY Gab1 613-694' _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 Gab1 1 $entity_1 . . yes native no no . . . 53253 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53253 _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 . 53253 1 2 614 SER . 53253 1 3 615 PRO . 53253 1 4 616 MET . 53253 1 5 617 ILE . 53253 1 6 618 LYS . 53253 1 7 619 PRO . 53253 1 8 620 LYS . 53253 1 9 621 GLY . 53253 1 10 622 ASP . 53253 1 11 623 LYS . 53253 1 12 624 GLN . 53253 1 13 625 VAL . 53253 1 14 626 GLU . 53253 1 15 627 TYR . 53253 1 16 628 LEU . 53253 1 17 629 ASP . 53253 1 18 630 LEU . 53253 1 19 631 ASP . 53253 1 20 632 LEU . 53253 1 21 633 ASP . 53253 1 22 634 SER . 53253 1 23 635 GLY . 53253 1 24 636 LYS . 53253 1 25 637 SER . 53253 1 26 638 THR . 53253 1 27 639 PRO . 53253 1 28 640 PRO . 53253 1 29 641 ARG . 53253 1 30 642 LYS . 53253 1 31 643 GLN . 53253 1 32 644 LYS . 53253 1 33 645 SER . 53253 1 34 646 SER . 53253 1 35 647 GLY . 53253 1 36 648 SER . 53253 1 37 649 GLY . 53253 1 38 650 SER . 53253 1 39 651 SER . 53253 1 40 652 VAL . 53253 1 41 653 ALA . 53253 1 42 654 ASP . 53253 1 43 655 GLU . 53253 1 44 656 ARG . 53253 1 45 657 VAL . 53253 1 46 658 ASP . 53253 1 47 659 TYR . 53253 1 48 660 VAL . 53253 1 49 661 VAL . 53253 1 50 662 VAL . 53253 1 51 663 ASP . 53253 1 52 664 GLN . 53253 1 53 665 GLN . 53253 1 54 666 LYS . 53253 1 55 667 THR . 53253 1 56 668 LEU . 53253 1 57 669 ALA . 53253 1 58 670 LEU . 53253 1 59 671 LYS . 53253 1 60 672 SER . 53253 1 61 673 THR . 53253 1 62 674 ARG . 53253 1 63 675 GLU . 53253 1 64 676 ALA . 53253 1 65 677 TRP . 53253 1 66 678 THR . 53253 1 67 679 ASP . 53253 1 68 680 GLY . 53253 1 69 681 ARG . 53253 1 70 682 GLN . 53253 1 71 683 SER . 53253 1 72 684 THR . 53253 1 73 685 GLU . 53253 1 74 686 SER . 53253 1 75 687 GLU . 53253 1 76 688 THR . 53253 1 77 689 PRO . 53253 1 78 690 ALA . 53253 1 79 691 LYS . 53253 1 80 692 SER . 53253 1 81 693 VAL . 53253 1 82 694 LYS . 53253 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 53253 1 . SER 2 2 53253 1 . PRO 3 3 53253 1 . MET 4 4 53253 1 . ILE 5 5 53253 1 . LYS 6 6 53253 1 . PRO 7 7 53253 1 . LYS 8 8 53253 1 . GLY 9 9 53253 1 . ASP 10 10 53253 1 . LYS 11 11 53253 1 . GLN 12 12 53253 1 . VAL 13 13 53253 1 . GLU 14 14 53253 1 . TYR 15 15 53253 1 . LEU 16 16 53253 1 . ASP 17 17 53253 1 . LEU 18 18 53253 1 . ASP 19 19 53253 1 . LEU 20 20 53253 1 . ASP 21 21 53253 1 . SER 22 22 53253 1 . GLY 23 23 53253 1 . LYS 24 24 53253 1 . SER 25 25 53253 1 . THR 26 26 53253 1 . PRO 27 27 53253 1 . PRO 28 28 53253 1 . ARG 29 29 53253 1 . LYS 30 30 53253 1 . GLN 31 31 53253 1 . LYS 32 32 53253 1 . SER 33 33 53253 1 . SER 34 34 53253 1 . GLY 35 35 53253 1 . SER 36 36 53253 1 . GLY 37 37 53253 1 . SER 38 38 53253 1 . SER 39 39 53253 1 . VAL 40 40 53253 1 . ALA 41 41 53253 1 . ASP 42 42 53253 1 . GLU 43 43 53253 1 . ARG 44 44 53253 1 . VAL 45 45 53253 1 . ASP 46 46 53253 1 . TYR 47 47 53253 1 . VAL 48 48 53253 1 . VAL 49 49 53253 1 . VAL 50 50 53253 1 . ASP 51 51 53253 1 . GLN 52 52 53253 1 . GLN 53 53 53253 1 . LYS 54 54 53253 1 . THR 55 55 53253 1 . LEU 56 56 53253 1 . ALA 57 57 53253 1 . LEU 58 58 53253 1 . LYS 59 59 53253 1 . SER 60 60 53253 1 . THR 61 61 53253 1 . ARG 62 62 53253 1 . GLU 63 63 53253 1 . ALA 64 64 53253 1 . TRP 65 65 53253 1 . THR 66 66 53253 1 . ASP 67 67 53253 1 . GLY 68 68 53253 1 . ARG 69 69 53253 1 . GLN 70 70 53253 1 . SER 71 71 53253 1 . THR 72 72 53253 1 . GLU 73 73 53253 1 . SER 74 74 53253 1 . GLU 75 75 53253 1 . THR 76 76 53253 1 . PRO 77 77 53253 1 . ALA 78 78 53253 1 . LYS 79 79 53253 1 . SER 80 80 53253 1 . VAL 81 81 53253 1 . LYS 82 82 53253 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 53253 _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 . . . . . . . . . . . . . 53253 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 53253 _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 . . . plasmid . . pET42 . . . 53253 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53253 _Sample.ID 1 _Sample.Name '1H 15N 13C 2pY Gab1 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 'free 2pY Gab1 613-694' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 750 . . uM . . . . 53253 1 2 'Bis Tris / HCl' 'natural abundance' . . . . . . 20 . . mM . . . . 53253 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 53253 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 53253 _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 53253 1 pH 6.0 . pH 53253 1 pressure 1 . atm 53253 1 temperature 273.15 . K 53253 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53253 _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' . 53253 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 53253 _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 53253 _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 . . . . . . . . . . . . . . . . . 53253 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 53253 _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 . . . . . 53253 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53253 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 53253 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name sortiert _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' . . . 53253 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 . . 53253 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 4 4 MET H H 1 8.34262 0.03806 . 1 . . . . . 616 MET H . 53253 1 2 . 1 . 1 4 4 MET N N 15 121.443 0.32692 . 1 . . . . . 616 MET N . 53253 1 3 . 1 . 1 5 5 ILE H H 1 8.09416 0.04484 . 1 . . . . . 617 ILE H . 53253 1 4 . 1 . 1 5 5 ILE N N 15 123.991 0.278 . 1 . . . . . 617 ILE N . 53253 1 5 . 1 . 1 6 6 LYS H H 1 8.37829 0.04372 . 1 . . . . . 618 LYS H . 53253 1 6 . 1 . 1 6 6 LYS N N 15 128.383 0.28544 . 1 . . . . . 618 LYS N . 53253 1 7 . 1 . 1 8 8 LYS H H 1 8.43523 0.05281 . 1 . . . . . 620 LYS H . 53253 1 8 . 1 . 1 8 8 LYS N N 15 122.669 0.22963 . 1 . . . . . 620 LYS N . 53253 1 9 . 1 . 1 9 9 GLY H H 1 8.36595 0.03993 . 1 . . . . . 621 GLY H . 53253 1 10 . 1 . 1 9 9 GLY N N 15 110.756 0.24688 . 1 . . . . . 621 GLY N . 53253 1 11 . 1 . 1 10 10 ASP H H 1 8.18278 0.04324 . 1 . . . . . 622 ASP H . 53253 1 12 . 1 . 1 10 10 ASP N N 15 121.132 0.3513 . 1 . . . . . 622 ASP N . 53253 1 13 . 1 . 1 11 11 LYS H H 1 8.2297 0.05716 . 1 . . . . . 623 LYS H . 53253 1 14 . 1 . 1 11 11 LYS N N 15 122.148 0.28068 . 1 . . . . . 623 LYS N . 53253 1 15 . 1 . 1 12 12 GLN H H 1 8.27977 0.0455 . 1 . . . . . 624 GLN H . 53253 1 16 . 1 . 1 12 12 GLN N N 15 123.036 0.34171 . 1 . . . . . 624 GLN N . 53253 1 17 . 1 . 1 14 14 GLU H H 1 8.3698 0.05806 . 1 . . . . . 626 GLU H . 53253 1 18 . 1 . 1 14 14 GLU N N 15 123.766 0.37544 . 1 . . . . . 626 GLU N . 53253 1 19 . 1 . 1 15 15 TYR H H 1 8.1702 0.04663 . 1 . . . . . 627 TYR H . 53253 1 20 . 1 . 1 15 15 TYR N N 15 121.721 0.21621 . 1 . . . . . 627 TYR N . 53253 1 21 . 1 . 1 18 18 LEU H H 1 8.0997 0.05313 . 1 . . . . . 630 LEU H . 53253 1 22 . 1 . 1 18 18 LEU N N 15 123.769 0.46873 . 1 . . . . . 630 LEU N . 53253 1 23 . 1 . 1 19 19 ASP H H 1 8.28496 0.04937 . 1 . . . . . 631 ASP H . 53253 1 24 . 1 . 1 19 19 ASP N N 15 122.109 0.32557 . 1 . . . . . 631 ASP N . 53253 1 25 . 1 . 1 20 20 LEU H H 1 8.08288 0.0419 . 1 . . . . . 632 LEU H . 53253 1 26 . 1 . 1 20 20 LEU N N 15 123.469 0.43911 . 1 . . . . . 632 LEU N . 53253 1 27 . 1 . 1 21 21 ASP H H 1 8.28435 0.04387 . 1 . . . . . 633 ASP H . 53253 1 28 . 1 . 1 21 21 ASP N N 15 120.962 0.46873 . 1 . . . . . 633 ASP N . 53253 1 29 . 1 . 1 22 22 SER H H 1 8.13492 0.04034 . 1 . . . . . 634 SER H . 53253 1 30 . 1 . 1 22 22 SER N N 15 117.173 0.3662 . 1 . . . . . 634 SER N . 53253 1 31 . 1 . 1 23 23 GLY H H 1 8.4246 0.04724 . 1 . . . . . 635 GLY H . 53253 1 32 . 1 . 1 23 23 GLY N N 15 111.352 0.33827 . 1 . . . . . 635 GLY N . 53253 1 33 . 1 . 1 24 24 LYS H H 1 7.8817 0.04734 . 1 . . . . . 636 LYS H . 53253 1 34 . 1 . 1 24 24 LYS N N 15 120.831 0.36261 . 1 . . . . . 636 LYS N . 53253 1 35 . 1 . 1 25 25 SER H H 1 8.42865 0.03557 . 1 . . . . . 637 SER H . 53253 1 36 . 1 . 1 25 25 SER N N 15 118.767 0.30263 . 1 . . . . . 637 SER N . 53253 1 37 . 1 . 1 32 32 LYS H H 1 8.4782 0.04622 . 1 . . . . . 644 LYS H . 53253 1 38 . 1 . 1 32 32 LYS N N 15 124.366 0.33535 . 1 . . . . . 644 LYS N . 53253 1 39 . 1 . 1 33 33 SER H H 1 8.44408 0.04364 . 1 . . . . . 645 SER H . 53253 1 40 . 1 . 1 33 33 SER N N 15 118.378 0.36997 . 1 . . . . . 645 SER N . 53253 1 41 . 1 . 1 34 34 SER H H 1 8.38195 0.04169 . 1 . . . . . 646 SER H . 53253 1 42 . 1 . 1 34 34 SER N N 15 118.904 0.33392 . 1 . . . . . 646 SER N . 53253 1 43 . 1 . 1 35 35 GLY H H 1 8.40294 0.04724 . 1 . . . . . 647 GLY H . 53253 1 44 . 1 . 1 35 35 GLY N N 15 111.551 0.19547 . 1 . . . . . 647 GLY N . 53253 1 45 . 1 . 1 36 36 SER H H 1 8.28609 0.03583 . 1 . . . . . 648 SER H . 53253 1 46 . 1 . 1 36 36 SER N N 15 116.522 0.28987 . 1 . . . . . 648 SER N . 53253 1 47 . 1 . 1 37 37 GLY H H 1 8.4813 0.04889 . 1 . . . . . 649 GLY H . 53253 1 48 . 1 . 1 37 37 GLY N N 15 111.921 0.29876 . 1 . . . . . 649 GLY N . 53253 1 49 . 1 . 1 39 39 SER H H 1 8.22843 0.03435 . 1 . . . . . 651 SER H . 53253 1 50 . 1 . 1 39 39 SER N N 15 119.495 0.33335 . 1 . . . . . 651 SER N . 53253 1 51 . 1 . 1 40 40 VAL H H 1 8.1422 0.0513 . 1 . . . . . 652 VAL H . 53253 1 52 . 1 . 1 40 40 VAL N N 15 122.932 0.3115 . 1 . . . . . 652 VAL N . 53253 1 53 . 1 . 1 41 41 ALA H H 1 8.2608 0.04087 . 1 . . . . . 653 ALA H . 53253 1 54 . 1 . 1 41 41 ALA N N 15 127.952 0.31739 . 1 . . . . . 653 ALA N . 53253 1 55 . 1 . 1 42 42 ASP H H 1 8.1483 0.04752 . 1 . . . . . 654 ASP H . 53253 1 56 . 1 . 1 42 42 ASP N N 15 120.347 0.2678 . 1 . . . . . 654 ASP N . 53253 1 57 . 1 . 1 43 43 GLU H H 1 8.18844 0.04663 . 1 . . . . . 655 GLU H . 53253 1 58 . 1 . 1 43 43 GLU N N 15 121.930 0.19765 . 1 . . . . . 655 GLU N . 53253 1 59 . 1 . 1 44 44 ARG H H 1 8.41994 0.04865 . 1 . . . . . 656 ARG H . 53253 1 60 . 1 . 1 44 44 ARG N N 15 123.158 0.30622 . 1 . . . . . 656 ARG N . 53253 1 61 . 1 . 1 45 45 VAL H H 1 8.06002 0.04684 . 1 . . . . . 657 VAL H . 53253 1 62 . 1 . 1 45 45 VAL N N 15 121.824 0.25734 . 1 . . . . . 657 VAL N . 53253 1 63 . 1 . 1 46 46 ASP H H 1 8.30508 0.04599 . 1 . . . . . 658 ASP H . 53253 1 64 . 1 . 1 46 46 ASP N N 15 124.358 0.34058 . 1 . . . . . 658 ASP N . 53253 1 65 . 1 . 1 47 47 TYR H H 1 7.93892 0.04927 . 1 . . . . . 659 TYR H . 53253 1 66 . 1 . 1 47 47 TYR N N 15 121.201 0.32325 . 1 . . . . . 659 TYR N . 53253 1 67 . 1 . 1 48 48 VAL H H 1 7.952 0.04885 . 1 . . . . . 660 VAL H . 53253 1 68 . 1 . 1 48 48 VAL N N 15 124.015 0.26127 . 1 . . . . . 660 VAL N . 53253 1 69 . 1 . 1 49 49 VAL H H 1 8.16253 0.04226 . 1 . . . . . 661 VAL H . 53253 1 70 . 1 . 1 49 49 VAL N N 15 126.293 0.32608 . 1 . . . . . 661 VAL N . 53253 1 71 . 1 . 1 50 50 VAL H H 1 8.24801 0.038 . 1 . . . . . 662 VAL H . 53253 1 72 . 1 . 1 50 50 VAL N N 15 126.073 0.24915 . 1 . . . . . 662 VAL N . 53253 1 73 . 1 . 1 51 51 ASP H H 1 8.36754 0.03702 . 1 . . . . . 663 ASP H . 53253 1 74 . 1 . 1 51 51 ASP N N 15 124.900 0.31353 . 1 . . . . . 663 ASP N . 53253 1 75 . 1 . 1 53 53 GLN H H 1 8.34769 0.04583 . 1 . . . . . 665 GLN H . 53253 1 76 . 1 . 1 53 53 GLN N N 15 120.684 0.34775 . 1 . . . . . 665 GLN N . 53253 1 77 . 1 . 1 54 54 LYS H H 1 8.13505 0.04865 . 1 . . . . . 666 LYS H . 53253 1 78 . 1 . 1 54 54 LYS N N 15 122.270 0.46261 . 1 . . . . . 666 LYS N . 53253 1 79 . 1 . 1 55 55 THR H H 1 7.99506 0.04939 . 1 . . . . . 667 THR H . 53253 1 80 . 1 . 1 55 55 THR N N 15 116.048 0.31154 . 1 . . . . . 667 THR N . 53253 1 81 . 1 . 1 56 56 LEU H H 1 8.09811 0.04242 . 1 . . . . . 668 LEU H . 53253 1 82 . 1 . 1 56 56 LEU N N 15 125.026 0.29391 . 1 . . . . . 668 LEU N . 53253 1 83 . 1 . 1 57 57 ALA H H 1 8.06259 0.04446 . 1 . . . . . 669 ALA H . 53253 1 84 . 1 . 1 57 57 ALA N N 15 124.968 0.33659 . 1 . . . . . 669 ALA N . 53253 1 85 . 1 . 1 58 58 LEU H H 1 7.98848 0.04954 . 1 . . . . . 670 LEU H . 53253 1 86 . 1 . 1 58 58 LEU N N 15 121.706 0.3488 . 1 . . . . . 670 LEU N . 53253 1 87 . 1 . 1 59 59 LYS H H 1 8.1642 0.04586 . 1 . . . . . 671 LYS H . 53253 1 88 . 1 . 1 59 59 LYS N N 15 122.515 0.32581 . 1 . . . . . 671 LYS N . 53253 1 89 . 1 . 1 60 60 SER H H 1 8.26145 0.06451 . 1 . . . . . 672 SER H . 53253 1 90 . 1 . 1 60 60 SER N N 15 117.070 0.21988 . 1 . . . . . 672 SER N . 53253 1 91 . 1 . 1 61 61 THR H H 1 8.09951 0.0444 . 1 . . . . . 673 THR H . 53253 1 92 . 1 . 1 61 61 THR N N 15 116.683 0.32575 . 1 . . . . . 673 THR N . 53253 1 93 . 1 . 1 62 62 ARG H H 1 8.16911 0.03692 . 1 . . . . . 674 ARG H . 53253 1 94 . 1 . 1 62 62 ARG N N 15 123.423 0.2593 . 1 . . . . . 674 ARG N . 53253 1 95 . 1 . 1 63 63 GLU H H 1 8.39473 0.05281 . 1 . . . . . 675 GLU H . 53253 1 96 . 1 . 1 63 63 GLU N N 15 122.237 0.25139 . 1 . . . . . 675 GLU N . 53253 1 97 . 1 . 1 64 64 ALA H H 1 8.15966 0.04314 . 1 . . . . . 676 ALA H . 53253 1 98 . 1 . 1 64 64 ALA N N 15 125.115 0.33127 . 1 . . . . . 676 ALA N . 53253 1 99 . 1 . 1 65 65 TRP H H 1 8.02595 0.03921 . 1 . . . . . 677 TRP H . 53253 1 100 . 1 . 1 65 65 TRP N N 15 120.992 0.23887 . 1 . . . . . 677 TRP N . 53253 1 101 . 1 . 1 66 66 THR H H 1 7.82158 0.03997 . 1 . . . . . 678 THR H . 53253 1 102 . 1 . 1 66 66 THR N N 15 116.451 0.29931 . 1 . . . . . 678 THR N . 53253 1 103 . 1 . 1 67 67 ASP H H 1 8.05994 0.04642 . 1 . . . . . 679 ASP H . 53253 1 104 . 1 . 1 67 67 ASP N N 15 122.696 0.32186 . 1 . . . . . 679 ASP N . 53253 1 105 . 1 . 1 68 68 GLY H H 1 8.24445 0.04582 . 1 . . . . . 680 GLY H . 53253 1 106 . 1 . 1 68 68 GLY N N 15 109.816 0.31628 . 1 . . . . . 680 GLY N . 53253 1 107 . 1 . 1 69 69 ARG H H 1 7.94212 0.04751 . 1 . . . . . 681 ARG H . 53253 1 108 . 1 . 1 69 69 ARG N N 15 120.904 0.28124 . 1 . . . . . 681 ARG N . 53253 1 109 . 1 . 1 70 70 GLN H H 1 8.39343 0.05281 . 1 . . . . . 682 GLN H . 53253 1 110 . 1 . 1 70 70 GLN N N 15 121.992 0.22964 . 1 . . . . . 682 GLN N . 53253 1 111 . 1 . 1 71 71 SER H H 1 8.3348 0.04046 . 1 . . . . . 683 SER H . 53253 1 112 . 1 . 1 71 71 SER N N 15 118.101 0.27207 . 1 . . . . . 683 SER N . 53253 1 113 . 1 . 1 72 72 THR H H 1 8.17998 0.06862 . 1 . . . . . 684 THR H . 53253 1 114 . 1 . 1 72 72 THR N N 15 116.297 0.34548 . 1 . . . . . 684 THR N . 53253 1 115 . 1 . 1 73 73 GLU H H 1 8.33746 0.05098 . 1 . . . . . 685 GLU H . 53253 1 116 . 1 . 1 73 73 GLU N N 15 123.549 0.47545 . 1 . . . . . 685 GLU N . 53253 1 117 . 1 . 1 74 74 SER H H 1 8.23505 0.06451 . 1 . . . . . 686 SER H . 53253 1 118 . 1 . 1 74 74 SER N N 15 117.256 0.31999 . 1 . . . . . 686 SER N . 53253 1 119 . 1 . 1 75 75 GLU H H 1 8.30844 0.04597 . 1 . . . . . 687 GLU H . 53253 1 120 . 1 . 1 75 75 GLU N N 15 123.381 0.34828 . 1 . . . . . 687 GLU N . 53253 1 121 . 1 . 1 76 76 THR H H 1 8.2288 0.03754 . 1 . . . . . 688 THR H . 53253 1 122 . 1 . 1 76 76 THR N N 15 119.078 0.3463 . 1 . . . . . 688 THR N . 53253 1 123 . 1 . 1 78 78 ALA H H 1 8.35948 0.03738 . 1 . . . . . 690 ALA H . 53253 1 124 . 1 . 1 78 78 ALA N N 15 125.310 0.31828 . 1 . . . . . 690 ALA N . 53253 1 125 . 1 . 1 79 79 LYS H H 1 8.23608 0.04757 . 1 . . . . . 691 LYS H . 53253 1 126 . 1 . 1 79 79 LYS N N 15 121.396 0.32741 . 1 . . . . . 691 LYS N . 53253 1 127 . 1 . 1 80 80 SER H H 1 8.28241 0.04587 . 1 . . . . . 692 SER H . 53253 1 128 . 1 . 1 80 80 SER N N 15 118.280 0.34244 . 1 . . . . . 692 SER N . 53253 1 129 . 1 . 1 81 81 VAL H H 1 8.09323 0.04446 . 1 . . . . . 693 VAL H . 53253 1 130 . 1 . 1 81 81 VAL N N 15 122.308 0.3388 . 1 . . . . . 693 VAL N . 53253 1 131 . 1 . 1 82 82 LYS H H 1 7.89121 0.03688 . 1 . . . . . 694 LYS H . 53253 1 132 . 1 . 1 82 82 LYS N N 15 130.459 0.31768 . 1 . . . . . 694 LYS N . 53253 1 stop_ save_