data_50817 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50817 _Entry.Title ; 1H, 13C and 15N Backbone Chemical Shift Assignments of the Y526A SH3 variant of the JNK-interacting protein 1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-10 _Entry.Accession_date 2021-03-10 _Entry.Last_release_date 2021-03-10 _Entry.Original_release_date 2021-03-10 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Laura 'Marino Perez' . . . . 50817 2 Malene 'Ringkjobing Jensen' . . . . 50817 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50817 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 177 50817 '15N chemical shifts' 57 50817 '1H chemical shifts' 57 50817 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 3 . . 2022-03-12 2021-03-10 update BMRB 'update entry citation' 50817 2 . . 2022-02-22 2021-03-10 update author 'update entry citation' 50817 1 . . 2021-12-13 2021-03-10 original author 'original release' 50817 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50814 'SH3 domain of the JNK-interacting protein 1' 50817 BMRB 50815 'A541L SH3 variant of the JNK-interacting protein 1' 50817 BMRB 50816 'V517A SH3 variant of the JNK-interacting protein 1' 50817 BMRB 50818 'H493A SH3 variant of the JNK-interacting protein 1' 50817 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50817 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35173330 _Citation.DOI 10.1038/s41586-022-04417-6 _Citation.Full_citation . _Citation.Title ; Visualizing protein breathing motions associated with aromatic ring flipping ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 602 _Citation.Journal_issue 7898 _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 695 _Citation.Page_last 700 _Citation.Year 2022 _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 Laura 'Marino Perez' . . . . 50817 1 2 Francesco Ielasi . . . . 50817 1 3 Luiza 'Mamigonian Bessa' . . . . 50817 1 4 Damien Maurin . . . . 50817 1 5 Jaka Kragelj . . . . 50817 1 6 Martin Blackledge . . . . 50817 1 7 Nicola Salvi . . . . 50817 1 8 Guillaume Bouvignies . . . . 50817 1 9 Andres Palencia . . . . 50817 1 10 Malene Jensen . . . . 50817 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50817 _Assembly.ID 1 _Assembly.Name JIP1-SH3-Y526A _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 JIP1-SH3-Y526A 1 $entity_1 . . yes native no no . . . 50817 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50817 _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 ; GHMEQTHRAIFRFVPRHEDE LELEVDDPLLVELQAEDYWA EAYNMRTGARGVFPAYYAIE VTK ; _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 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 1 487 GLY . 50817 1 2 488 HIS . 50817 1 3 489 MET . 50817 1 4 490 GLU . 50817 1 5 491 GLN . 50817 1 6 492 THR . 50817 1 7 493 HIS . 50817 1 8 494 ARG . 50817 1 9 495 ALA . 50817 1 10 496 ILE . 50817 1 11 497 PHE . 50817 1 12 498 ARG . 50817 1 13 499 PHE . 50817 1 14 500 VAL . 50817 1 15 501 PRO . 50817 1 16 502 ARG . 50817 1 17 503 HIS . 50817 1 18 504 GLU . 50817 1 19 505 ASP . 50817 1 20 506 GLU . 50817 1 21 507 LEU . 50817 1 22 508 GLU . 50817 1 23 509 LEU . 50817 1 24 510 GLU . 50817 1 25 511 VAL . 50817 1 26 512 ASP . 50817 1 27 513 ASP . 50817 1 28 514 PRO . 50817 1 29 515 LEU . 50817 1 30 516 LEU . 50817 1 31 517 VAL . 50817 1 32 518 GLU . 50817 1 33 519 LEU . 50817 1 34 520 GLN . 50817 1 35 521 ALA . 50817 1 36 522 GLU . 50817 1 37 523 ASP . 50817 1 38 524 TYR . 50817 1 39 525 TRP . 50817 1 40 526 ALA . 50817 1 41 527 GLU . 50817 1 42 528 ALA . 50817 1 43 529 TYR . 50817 1 44 530 ASN . 50817 1 45 531 MET . 50817 1 46 532 ARG . 50817 1 47 533 THR . 50817 1 48 534 GLY . 50817 1 49 535 ALA . 50817 1 50 536 ARG . 50817 1 51 537 GLY . 50817 1 52 538 VAL . 50817 1 53 539 PHE . 50817 1 54 540 PRO . 50817 1 55 541 ALA . 50817 1 56 542 TYR . 50817 1 57 543 TYR . 50817 1 58 544 ALA . 50817 1 59 545 ILE . 50817 1 60 546 GLU . 50817 1 61 547 VAL . 50817 1 62 548 THR . 50817 1 63 549 LYS . 50817 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50817 1 . HIS 2 2 50817 1 . MET 3 3 50817 1 . GLU 4 4 50817 1 . GLN 5 5 50817 1 . THR 6 6 50817 1 . HIS 7 7 50817 1 . ARG 8 8 50817 1 . ALA 9 9 50817 1 . ILE 10 10 50817 1 . PHE 11 11 50817 1 . ARG 12 12 50817 1 . PHE 13 13 50817 1 . VAL 14 14 50817 1 . PRO 15 15 50817 1 . ARG 16 16 50817 1 . HIS 17 17 50817 1 . GLU 18 18 50817 1 . ASP 19 19 50817 1 . GLU 20 20 50817 1 . LEU 21 21 50817 1 . GLU 22 22 50817 1 . LEU 23 23 50817 1 . GLU 24 24 50817 1 . VAL 25 25 50817 1 . ASP 26 26 50817 1 . ASP 27 27 50817 1 . PRO 28 28 50817 1 . LEU 29 29 50817 1 . LEU 30 30 50817 1 . VAL 31 31 50817 1 . GLU 32 32 50817 1 . LEU 33 33 50817 1 . GLN 34 34 50817 1 . ALA 35 35 50817 1 . GLU 36 36 50817 1 . ASP 37 37 50817 1 . TYR 38 38 50817 1 . TRP 39 39 50817 1 . ALA 40 40 50817 1 . GLU 41 41 50817 1 . ALA 42 42 50817 1 . TYR 43 43 50817 1 . ASN 44 44 50817 1 . MET 45 45 50817 1 . ARG 46 46 50817 1 . THR 47 47 50817 1 . GLY 48 48 50817 1 . ALA 49 49 50817 1 . ARG 50 50 50817 1 . GLY 51 51 50817 1 . VAL 52 52 50817 1 . PHE 53 53 50817 1 . PRO 54 54 50817 1 . ALA 55 55 50817 1 . TYR 56 56 50817 1 . TYR 57 57 50817 1 . ALA 58 58 50817 1 . ILE 59 59 50817 1 . GLU 60 60 50817 1 . VAL 61 61 50817 1 . THR 62 62 50817 1 . LYS 63 63 50817 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 50817 _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 . . . . . . . . . . . . . 50817 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 50817 _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(DE3) . . plasmid . . pET28a . . . 50817 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50817 _Sample.ID 1 _Sample.Name JIP1-SH3-Y526A _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 JIP1-SH3-Y526A '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 1.06 . . mM . . . . 50817 1 2 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50817 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 50817 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 50817 _Sample_condition_list.ID 1 _Sample_condition_list.Name '150mM NaCl, 50mM HEPES pH 7.0' _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 pH 7.0 . pH 50817 1 pressure 1 . atm 50817 1 temperature 298 . K 50817 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50817 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50817 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50817 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50817 2 'data analysis' . 50817 2 'peak picking' . 50817 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50817 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50817 3 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 50817 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD Liquide' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 50817 _Experiment_list.ID 1 _Experiment_list.Details "The experiment '3D HNCACB' is intra-residue." 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 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50817 1 2 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50817 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50817 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 50817 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . 50817 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50817 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 50817 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 50817 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H 15N and 13C chemical shift assignment of JIP1-SH3-Y526A' _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 '3D HNCO' . . . 50817 1 2 '3D HN(CO)CACB' . . . 50817 1 3 '3D HNCACB' . . . 50817 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 . . 50817 1 2 $software_2 . . 50817 1 3 $software_3 . . 50817 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 3 3 MET C C 13 174.796 . . 1 . . . . . 489 MET C . 50817 1 2 . 1 . 1 3 3 MET CA C 13 55.734 . . 1 . . . . . 489 MET CA . 50817 1 3 . 1 . 1 3 3 MET CB C 13 33.374 . . 1 . . . . . 489 MET CB . 50817 1 4 . 1 . 1 4 4 GLU H H 1 8.119 . . 1 . . . . . 490 GLU H . 50817 1 5 . 1 . 1 4 4 GLU C C 13 174.716 . . 1 . . . . . 490 GLU C . 50817 1 6 . 1 . 1 4 4 GLU CA C 13 55.342 . . 1 . . . . . 490 GLU CA . 50817 1 7 . 1 . 1 4 4 GLU CB C 13 31.433 . . 1 . . . . . 490 GLU CB . 50817 1 8 . 1 . 1 4 4 GLU N N 15 121.314 . . 1 . . . . . 490 GLU N . 50817 1 9 . 1 . 1 5 5 GLN H H 1 8.443 . . 1 . . . . . 491 GLN H . 50817 1 10 . 1 . 1 5 5 GLN C C 13 175.769 . . 1 . . . . . 491 GLN C . 50817 1 11 . 1 . 1 5 5 GLN CA C 13 56.738 . . 1 . . . . . 491 GLN CA . 50817 1 12 . 1 . 1 5 5 GLN CB C 13 29.155 . . 1 . . . . . 491 GLN CB . 50817 1 13 . 1 . 1 5 5 GLN N N 15 121.007 . . 1 . . . . . 491 GLN N . 50817 1 14 . 1 . 1 6 6 THR H H 1 9.267 . . 1 . . . . . 492 THR H . 50817 1 15 . 1 . 1 6 6 THR C C 13 176.144 . . 1 . . . . . 492 THR C . 50817 1 16 . 1 . 1 6 6 THR CA C 13 62.7 . . 1 . . . . . 492 THR CA . 50817 1 17 . 1 . 1 6 6 THR CB C 13 69.381 . . 1 . . . . . 492 THR CB . 50817 1 18 . 1 . 1 6 6 THR N N 15 114.453 . . 1 . . . . . 492 THR N . 50817 1 19 . 1 . 1 7 7 HIS H H 1 8.496 . . 1 . . . . . 493 HIS H . 50817 1 20 . 1 . 1 7 7 HIS C C 13 175.062 . . 1 . . . . . 493 HIS C . 50817 1 21 . 1 . 1 7 7 HIS CA C 13 56.244 . . 1 . . . . . 493 HIS CA . 50817 1 22 . 1 . 1 7 7 HIS CB C 13 37.959 . . 1 . . . . . 493 HIS CB . 50817 1 23 . 1 . 1 7 7 HIS N N 15 121.624 . . 1 . . . . . 493 HIS N . 50817 1 24 . 1 . 1 8 8 ARG H H 1 9.416 . . 1 . . . . . 494 ARG H . 50817 1 25 . 1 . 1 8 8 ARG C C 13 174.863 . . 1 . . . . . 494 ARG C . 50817 1 26 . 1 . 1 8 8 ARG CA C 13 53.928 . . 1 . . . . . 494 ARG CA . 50817 1 27 . 1 . 1 8 8 ARG CB C 13 34.567 . . 1 . . . . . 494 ARG CB . 50817 1 28 . 1 . 1 8 8 ARG N N 15 120.965 . . 1 . . . . . 494 ARG N . 50817 1 29 . 1 . 1 9 9 ALA H H 1 8.648 . . 1 . . . . . 495 ALA H . 50817 1 30 . 1 . 1 9 9 ALA C C 13 179.487 . . 1 . . . . . 495 ALA C . 50817 1 31 . 1 . 1 9 9 ALA CA C 13 51.932 . . 1 . . . . . 495 ALA CA . 50817 1 32 . 1 . 1 9 9 ALA CB C 13 20.901 . . 1 . . . . . 495 ALA CB . 50817 1 33 . 1 . 1 9 9 ALA N N 15 125.689 . . 1 . . . . . 495 ALA N . 50817 1 34 . 1 . 1 10 10 ILE H H 1 8.794 . . 1 . . . . . 496 ILE H . 50817 1 35 . 1 . 1 10 10 ILE C C 13 173.654 . . 1 . . . . . 496 ILE C . 50817 1 36 . 1 . 1 10 10 ILE CA C 13 61.06 . . 1 . . . . . 496 ILE CA . 50817 1 37 . 1 . 1 10 10 ILE CB C 13 39.615 . . 1 . . . . . 496 ILE CB . 50817 1 38 . 1 . 1 10 10 ILE N N 15 115.532 . . 1 . . . . . 496 ILE N . 50817 1 39 . 1 . 1 11 11 PHE H H 1 6.843 . . 1 . . . . . 497 PHE H . 50817 1 40 . 1 . 1 11 11 PHE C C 13 172.071 . . 1 . . . . . 497 PHE C . 50817 1 41 . 1 . 1 11 11 PHE CA C 13 55.73 . . 1 . . . . . 497 PHE CA . 50817 1 42 . 1 . 1 11 11 PHE CB C 13 42.949 . . 1 . . . . . 497 PHE CB . 50817 1 43 . 1 . 1 11 11 PHE N N 15 117.09 . . 1 . . . . . 497 PHE N . 50817 1 44 . 1 . 1 12 12 ARG H H 1 7.205 . . 1 . . . . . 498 ARG H . 50817 1 45 . 1 . 1 12 12 ARG C C 13 174.239 . . 1 . . . . . 498 ARG C . 50817 1 46 . 1 . 1 12 12 ARG CA C 13 55.441 . . 1 . . . . . 498 ARG CA . 50817 1 47 . 1 . 1 12 12 ARG CB C 13 31.348 . . 1 . . . . . 498 ARG CB . 50817 1 48 . 1 . 1 12 12 ARG N N 15 118.731 . . 1 . . . . . 498 ARG N . 50817 1 49 . 1 . 1 13 13 PHE H H 1 8.71 . . 1 . . . . . 499 PHE H . 50817 1 50 . 1 . 1 13 13 PHE C C 13 173.035 . . 1 . . . . . 499 PHE C . 50817 1 51 . 1 . 1 13 13 PHE CA C 13 57.05 . . 1 . . . . . 499 PHE CA . 50817 1 52 . 1 . 1 13 13 PHE CB C 13 43.132 . . 1 . . . . . 499 PHE CB . 50817 1 53 . 1 . 1 13 13 PHE N N 15 125.959 . . 1 . . . . . 499 PHE N . 50817 1 54 . 1 . 1 14 14 VAL H H 1 8.995 . . 1 . . . . . 500 VAL H . 50817 1 55 . 1 . 1 14 14 VAL CA C 13 59.044 . . 1 . . . . . 500 VAL CA . 50817 1 56 . 1 . 1 14 14 VAL CB C 13 32.908 . . 1 . . . . . 500 VAL CB . 50817 1 57 . 1 . 1 14 14 VAL N N 15 130.014 . . 1 . . . . . 500 VAL N . 50817 1 58 . 1 . 1 15 15 PRO C C 13 178.116 . . 1 . . . . . 501 PRO C . 50817 1 59 . 1 . 1 15 15 PRO CA C 13 63.759 . . 1 . . . . . 501 PRO CA . 50817 1 60 . 1 . 1 15 15 PRO CB C 13 34.258 . . 1 . . . . . 501 PRO CB . 50817 1 61 . 1 . 1 16 16 ARG H H 1 9.156 . . 1 . . . . . 502 ARG H . 50817 1 62 . 1 . 1 16 16 ARG C C 13 175.01 . . 1 . . . . . 502 ARG C . 50817 1 63 . 1 . 1 16 16 ARG CA C 13 56.869 . . 1 . . . . . 502 ARG CA . 50817 1 64 . 1 . 1 16 16 ARG CB C 13 32.988 . . 1 . . . . . 502 ARG CB . 50817 1 65 . 1 . 1 16 16 ARG N N 15 120.442 . . 1 . . . . . 502 ARG N . 50817 1 66 . 1 . 1 17 17 HIS H H 1 8.525 . . 1 . . . . . 503 HIS H . 50817 1 67 . 1 . 1 17 17 HIS C C 13 175.961 . . 1 . . . . . 503 HIS C . 50817 1 68 . 1 . 1 17 17 HIS CA C 13 54.373 . . 1 . . . . . 503 HIS CA . 50817 1 69 . 1 . 1 17 17 HIS CB C 13 30.374 . . 1 . . . . . 503 HIS CB . 50817 1 70 . 1 . 1 17 17 HIS N N 15 119.026 . . 1 . . . . . 503 HIS N . 50817 1 71 . 1 . 1 18 18 GLU H H 1 8.993 . . 1 . . . . . 504 GLU H . 50817 1 72 . 1 . 1 18 18 GLU C C 13 175.692 . . 1 . . . . . 504 GLU C . 50817 1 73 . 1 . 1 18 18 GLU CA C 13 59.384 . . 1 . . . . . 504 GLU CA . 50817 1 74 . 1 . 1 18 18 GLU CB C 13 29.847 . . 1 . . . . . 504 GLU CB . 50817 1 75 . 1 . 1 18 18 GLU N N 15 121.352 . . 1 . . . . . 504 GLU N . 50817 1 76 . 1 . 1 19 19 ASP H H 1 9.294 . . 1 . . . . . 505 ASP H . 50817 1 77 . 1 . 1 19 19 ASP C C 13 177.154 . . 1 . . . . . 505 ASP C . 50817 1 78 . 1 . 1 19 19 ASP CA C 13 53.401 . . 1 . . . . . 505 ASP CA . 50817 1 79 . 1 . 1 19 19 ASP CB C 13 39.276 . . 1 . . . . . 505 ASP CB . 50817 1 80 . 1 . 1 19 19 ASP N N 15 114.69 . . 1 . . . . . 505 ASP N . 50817 1 81 . 1 . 1 20 20 GLU H H 1 7.522 . . 1 . . . . . 506 GLU H . 50817 1 82 . 1 . 1 20 20 GLU C C 13 176.084 . . 1 . . . . . 506 GLU C . 50817 1 83 . 1 . 1 20 20 GLU CA C 13 55.92 . . 1 . . . . . 506 GLU CA . 50817 1 84 . 1 . 1 20 20 GLU CB C 13 32.149 . . 1 . . . . . 506 GLU CB . 50817 1 85 . 1 . 1 20 20 GLU N N 15 120.189 . . 1 . . . . . 506 GLU N . 50817 1 86 . 1 . 1 21 21 LEU H H 1 8.909 . . 1 . . . . . 507 LEU H . 50817 1 87 . 1 . 1 21 21 LEU C C 13 173.16 . . 1 . . . . . 507 LEU C . 50817 1 88 . 1 . 1 21 21 LEU CA C 13 52.751 . . 1 . . . . . 507 LEU CA . 50817 1 89 . 1 . 1 21 21 LEU CB C 13 46.365 . . 1 . . . . . 507 LEU CB . 50817 1 90 . 1 . 1 21 21 LEU N N 15 123.91 . . 1 . . . . . 507 LEU N . 50817 1 91 . 1 . 1 22 22 GLU H H 1 8.345 . . 1 . . . . . 508 GLU H . 50817 1 92 . 1 . 1 22 22 GLU C C 13 176.188 . . 1 . . . . . 508 GLU C . 50817 1 93 . 1 . 1 22 22 GLU CA C 13 56.881 . . 1 . . . . . 508 GLU CA . 50817 1 94 . 1 . 1 22 22 GLU CB C 13 29.475 . . 1 . . . . . 508 GLU CB . 50817 1 95 . 1 . 1 22 22 GLU N N 15 123.391 . . 1 . . . . . 508 GLU N . 50817 1 96 . 1 . 1 23 23 LEU H H 1 9.227 . . 1 . . . . . 509 LEU H . 50817 1 97 . 1 . 1 23 23 LEU C C 13 177.317 . . 1 . . . . . 509 LEU C . 50817 1 98 . 1 . 1 23 23 LEU CA C 13 54.037 . . 1 . . . . . 509 LEU CA . 50817 1 99 . 1 . 1 23 23 LEU CB C 13 45.369 . . 1 . . . . . 509 LEU CB . 50817 1 100 . 1 . 1 23 23 LEU N N 15 123.162 . . 1 . . . . . 509 LEU N . 50817 1 101 . 1 . 1 24 24 GLU H H 1 8.559 . . 1 . . . . . 510 GLU H . 50817 1 102 . 1 . 1 24 24 GLU C C 13 175.245 . . 1 . . . . . 510 GLU C . 50817 1 103 . 1 . 1 24 24 GLU CA C 13 54.44 . . 1 . . . . . 510 GLU CA . 50817 1 104 . 1 . 1 24 24 GLU CB C 13 30.949 . . 1 . . . . . 510 GLU CB . 50817 1 105 . 1 . 1 24 24 GLU N N 15 123.935 . . 1 . . . . . 510 GLU N . 50817 1 106 . 1 . 1 25 25 VAL H H 1 9.078 . . 1 . . . . . 511 VAL H . 50817 1 107 . 1 . 1 25 25 VAL C C 13 177.124 . . 1 . . . . . 511 VAL C . 50817 1 108 . 1 . 1 25 25 VAL CA C 13 66.568 . . 1 . . . . . 511 VAL CA . 50817 1 109 . 1 . 1 25 25 VAL CB C 13 30.863 . . 1 . . . . . 511 VAL CB . 50817 1 110 . 1 . 1 25 25 VAL N N 15 122.374 . . 1 . . . . . 511 VAL N . 50817 1 111 . 1 . 1 26 26 ASP H H 1 8.518 . . 1 . . . . . 512 ASP H . 50817 1 112 . 1 . 1 26 26 ASP C C 13 176.014 . . 1 . . . . . 512 ASP C . 50817 1 113 . 1 . 1 26 26 ASP CA C 13 57.194 . . 1 . . . . . 512 ASP CA . 50817 1 114 . 1 . 1 26 26 ASP CB C 13 39.068 . . 1 . . . . . 512 ASP CB . 50817 1 115 . 1 . 1 26 26 ASP N N 15 119.793 . . 1 . . . . . 512 ASP N . 50817 1 116 . 1 . 1 27 27 ASP H H 1 8.387 . . 1 . . . . . 513 ASP H . 50817 1 117 . 1 . 1 27 27 ASP CA C 13 54.017 . . 1 . . . . . 513 ASP CA . 50817 1 118 . 1 . 1 27 27 ASP CB C 13 39.813 . . 1 . . . . . 513 ASP CB . 50817 1 119 . 1 . 1 27 27 ASP N N 15 122.184 . . 1 . . . . . 513 ASP N . 50817 1 120 . 1 . 1 28 28 PRO C C 13 175.596 . . 1 . . . . . 514 PRO C . 50817 1 121 . 1 . 1 28 28 PRO CA C 13 62.073 . . 1 . . . . . 514 PRO CA . 50817 1 122 . 1 . 1 28 28 PRO CB C 13 31.301 . . 1 . . . . . 514 PRO CB . 50817 1 123 . 1 . 1 29 29 LEU H H 1 8.317 . . 1 . . . . . 515 LEU H . 50817 1 124 . 1 . 1 29 29 LEU C C 13 175.34 . . 1 . . . . . 515 LEU C . 50817 1 125 . 1 . 1 29 29 LEU CA C 13 52.73 . . 1 . . . . . 515 LEU CA . 50817 1 126 . 1 . 1 29 29 LEU CB C 13 47.3 . . 1 . . . . . 515 LEU CB . 50817 1 127 . 1 . 1 29 29 LEU N N 15 121.049 . . 1 . . . . . 515 LEU N . 50817 1 128 . 1 . 1 30 30 LEU H H 1 9.092 . . 1 . . . . . 516 LEU H . 50817 1 129 . 1 . 1 30 30 LEU C C 13 175.892 . . 1 . . . . . 516 LEU C . 50817 1 130 . 1 . 1 30 30 LEU CA C 13 54.972 . . 1 . . . . . 516 LEU CA . 50817 1 131 . 1 . 1 30 30 LEU CB C 13 43.612 . . 1 . . . . . 516 LEU CB . 50817 1 132 . 1 . 1 30 30 LEU N N 15 126.087 . . 1 . . . . . 516 LEU N . 50817 1 133 . 1 . 1 31 31 VAL H H 1 9.043 . . 1 . . . . . 517 VAL H . 50817 1 134 . 1 . 1 31 31 VAL C C 13 175.642 . . 1 . . . . . 517 VAL C . 50817 1 135 . 1 . 1 31 31 VAL CA C 13 63.353 . . 1 . . . . . 517 VAL CA . 50817 1 136 . 1 . 1 31 31 VAL CB C 13 31.576 . . 1 . . . . . 517 VAL CB . 50817 1 137 . 1 . 1 31 31 VAL N N 15 126.804 . . 1 . . . . . 517 VAL N . 50817 1 138 . 1 . 1 32 32 GLU H H 1 8.961 . . 1 . . . . . 518 GLU H . 50817 1 139 . 1 . 1 32 32 GLU C C 13 176.325 . . 1 . . . . . 518 GLU C . 50817 1 140 . 1 . 1 32 32 GLU CA C 13 57.429 . . 1 . . . . . 518 GLU CA . 50817 1 141 . 1 . 1 32 32 GLU CB C 13 31.654 . . 1 . . . . . 518 GLU CB . 50817 1 142 . 1 . 1 32 32 GLU N N 15 129.004 . . 1 . . . . . 518 GLU N . 50817 1 143 . 1 . 1 33 33 LEU H H 1 7.6 . . 1 . . . . . 519 LEU H . 50817 1 144 . 1 . 1 33 33 LEU C C 13 174.781 . . 1 . . . . . 519 LEU C . 50817 1 145 . 1 . 1 33 33 LEU CA C 13 55.401 . . 1 . . . . . 519 LEU CA . 50817 1 146 . 1 . 1 33 33 LEU CB C 13 45.512 . . 1 . . . . . 519 LEU CB . 50817 1 147 . 1 . 1 33 33 LEU N N 15 117.746 . . 1 . . . . . 519 LEU N . 50817 1 148 . 1 . 1 34 34 GLN H H 1 8.678 . . 1 . . . . . 520 GLN H . 50817 1 149 . 1 . 1 34 34 GLN C C 13 174.627 . . 1 . . . . . 520 GLN C . 50817 1 150 . 1 . 1 34 34 GLN CA C 13 55.309 . . 1 . . . . . 520 GLN CA . 50817 1 151 . 1 . 1 34 34 GLN CB C 13 28.538 . . 1 . . . . . 520 GLN CB . 50817 1 152 . 1 . 1 34 34 GLN N N 15 125.048 . . 1 . . . . . 520 GLN N . 50817 1 153 . 1 . 1 35 35 ALA H H 1 8.285 . . 1 . . . . . 521 ALA H . 50817 1 154 . 1 . 1 35 35 ALA C C 13 178.909 . . 1 . . . . . 521 ALA C . 50817 1 155 . 1 . 1 35 35 ALA CA C 13 51.965 . . 1 . . . . . 521 ALA CA . 50817 1 156 . 1 . 1 35 35 ALA CB C 13 20.786 . . 1 . . . . . 521 ALA CB . 50817 1 157 . 1 . 1 35 35 ALA N N 15 127.157 . . 1 . . . . . 521 ALA N . 50817 1 158 . 1 . 1 36 36 GLU H H 1 8.984 . . 1 . . . . . 522 GLU H . 50817 1 159 . 1 . 1 36 36 GLU C C 13 175.424 . . 1 . . . . . 522 GLU C . 50817 1 160 . 1 . 1 36 36 GLU CA C 13 58.131 . . 1 . . . . . 522 GLU CA . 50817 1 161 . 1 . 1 36 36 GLU CB C 13 29.328 . . 1 . . . . . 522 GLU CB . 50817 1 162 . 1 . 1 36 36 GLU N N 15 119.102 . . 1 . . . . . 522 GLU N . 50817 1 163 . 1 . 1 37 37 ASP H H 1 7.894 . . 1 . . . . . 523 ASP H . 50817 1 164 . 1 . 1 37 37 ASP C C 13 175.437 . . 1 . . . . . 523 ASP C . 50817 1 165 . 1 . 1 37 37 ASP CA C 13 52.579 . . 1 . . . . . 523 ASP CA . 50817 1 166 . 1 . 1 37 37 ASP CB C 13 39.11 . . 1 . . . . . 523 ASP CB . 50817 1 167 . 1 . 1 37 37 ASP N N 15 114.997 . . 1 . . . . . 523 ASP N . 50817 1 168 . 1 . 1 38 38 TYR H H 1 7.649 . . 1 . . . . . 524 TYR H . 50817 1 169 . 1 . 1 38 38 TYR C C 13 174.881 . . 1 . . . . . 524 TYR C . 50817 1 170 . 1 . 1 38 38 TYR CA C 13 60.88 . . 1 . . . . . 524 TYR CA . 50817 1 171 . 1 . 1 38 38 TYR CB C 13 33.993 . . 1 . . . . . 524 TYR CB . 50817 1 172 . 1 . 1 38 38 TYR N N 15 108.398 . . 1 . . . . . 524 TYR N . 50817 1 173 . 1 . 1 39 39 TRP H H 1 7.334 . . 1 . . . . . 525 TRP H . 50817 1 174 . 1 . 1 39 39 TRP C C 13 174.004 . . 1 . . . . . 525 TRP C . 50817 1 175 . 1 . 1 39 39 TRP CA C 13 57.211 . . 1 . . . . . 525 TRP CA . 50817 1 176 . 1 . 1 39 39 TRP CB C 13 29.51 . . 1 . . . . . 525 TRP CB . 50817 1 177 . 1 . 1 39 39 TRP N N 15 117.494 . . 1 . . . . . 525 TRP N . 50817 1 178 . 1 . 1 40 40 ALA H H 1 8.772 . . 1 . . . . . 526 ALA H . 50817 1 179 . 1 . 1 40 40 ALA C C 13 175.179 . . 1 . . . . . 526 ALA C . 50817 1 180 . 1 . 1 40 40 ALA CA C 13 49.8 . . 1 . . . . . 526 ALA CA . 50817 1 181 . 1 . 1 40 40 ALA CB C 13 21.417 . . 1 . . . . . 526 ALA CB . 50817 1 182 . 1 . 1 40 40 ALA N N 15 123.297 . . 1 . . . . . 526 ALA N . 50817 1 183 . 1 . 1 41 41 GLU H H 1 8.581 . . 1 . . . . . 527 GLU H . 50817 1 184 . 1 . 1 41 41 GLU C C 13 176.54 . . 1 . . . . . 527 GLU C . 50817 1 185 . 1 . 1 41 41 GLU CA C 13 55.043 . . 1 . . . . . 527 GLU CA . 50817 1 186 . 1 . 1 41 41 GLU CB C 13 31.368 . . 1 . . . . . 527 GLU CB . 50817 1 187 . 1 . 1 41 41 GLU N N 15 118.326 . . 1 . . . . . 527 GLU N . 50817 1 188 . 1 . 1 42 42 ALA H H 1 9.271 . . 1 . . . . . 528 ALA H . 50817 1 189 . 1 . 1 42 42 ALA C C 13 173.544 . . 1 . . . . . 528 ALA C . 50817 1 190 . 1 . 1 42 42 ALA CA C 13 50.908 . . 1 . . . . . 528 ALA CA . 50817 1 191 . 1 . 1 42 42 ALA CB C 13 27.31 . . 1 . . . . . 528 ALA CB . 50817 1 192 . 1 . 1 42 42 ALA N N 15 125.09 . . 1 . . . . . 528 ALA N . 50817 1 193 . 1 . 1 43 43 TYR H H 1 8.633 . . 1 . . . . . 529 TYR H . 50817 1 194 . 1 . 1 43 43 TYR C C 13 175.328 . . 1 . . . . . 529 TYR C . 50817 1 195 . 1 . 1 43 43 TYR CA C 13 56.175 . . 1 . . . . . 529 TYR CA . 50817 1 196 . 1 . 1 43 43 TYR CB C 13 41.49 . . 1 . . . . . 529 TYR CB . 50817 1 197 . 1 . 1 43 43 TYR N N 15 117.575 . . 1 . . . . . 529 TYR N . 50817 1 198 . 1 . 1 44 44 ASN H H 1 8.972 . . 1 . . . . . 530 ASN H . 50817 1 199 . 1 . 1 44 44 ASN C C 13 175.146 . . 1 . . . . . 530 ASN C . 50817 1 200 . 1 . 1 44 44 ASN CA C 13 52.679 . . 1 . . . . . 530 ASN CA . 50817 1 201 . 1 . 1 44 44 ASN CB C 13 40.04 . . 1 . . . . . 530 ASN CB . 50817 1 202 . 1 . 1 44 44 ASN N N 15 124.653 . . 1 . . . . . 530 ASN N . 50817 1 203 . 1 . 1 45 45 MET H H 1 8.82 . . 1 . . . . . 531 MET H . 50817 1 204 . 1 . 1 45 45 MET C C 13 177.38 . . 1 . . . . . 531 MET C . 50817 1 205 . 1 . 1 45 45 MET CA C 13 57.837 . . 1 . . . . . 531 MET CA . 50817 1 206 . 1 . 1 45 45 MET CB C 13 33.227 . . 1 . . . . . 531 MET CB . 50817 1 207 . 1 . 1 45 45 MET N N 15 122.621 . . 1 . . . . . 531 MET N . 50817 1 208 . 1 . 1 46 46 ARG H H 1 8.698 . . 1 . . . . . 532 ARG H . 50817 1 209 . 1 . 1 46 46 ARG C C 13 177.641 . . 1 . . . . . 532 ARG C . 50817 1 210 . 1 . 1 46 46 ARG CA C 13 58.891 . . 1 . . . . . 532 ARG CA . 50817 1 211 . 1 . 1 46 46 ARG CB C 13 30.3 . . 1 . . . . . 532 ARG CB . 50817 1 212 . 1 . 1 46 46 ARG N N 15 118.958 . . 1 . . . . . 532 ARG N . 50817 1 213 . 1 . 1 47 47 THR H H 1 7.107 . . 1 . . . . . 533 THR H . 50817 1 214 . 1 . 1 47 47 THR C C 13 176.86 . . 1 . . . . . 533 THR C . 50817 1 215 . 1 . 1 47 47 THR CA C 13 62.038 . . 1 . . . . . 533 THR CA . 50817 1 216 . 1 . 1 47 47 THR CB C 13 70.069 . . 1 . . . . . 533 THR CB . 50817 1 217 . 1 . 1 47 47 THR N N 15 105.989 . . 1 . . . . . 533 THR N . 50817 1 218 . 1 . 1 48 48 GLY H H 1 8.683 . . 1 . . . . . 534 GLY H . 50817 1 219 . 1 . 1 48 48 GLY C C 13 172.976 . . 1 . . . . . 534 GLY C . 50817 1 220 . 1 . 1 48 48 GLY CA C 13 45.404 . . 1 . . . . . 534 GLY CA . 50817 1 221 . 1 . 1 48 48 GLY N N 15 111.609 . . 1 . . . . . 534 GLY N . 50817 1 222 . 1 . 1 49 49 ALA H H 1 7.43 . . 1 . . . . . 535 ALA H . 50817 1 223 . 1 . 1 49 49 ALA C C 13 174.388 . . 1 . . . . . 535 ALA C . 50817 1 224 . 1 . 1 49 49 ALA CA C 13 51.348 . . 1 . . . . . 535 ALA CA . 50817 1 225 . 1 . 1 49 49 ALA CB C 13 20.912 . . 1 . . . . . 535 ALA CB . 50817 1 226 . 1 . 1 49 49 ALA N N 15 121.972 . . 1 . . . . . 535 ALA N . 50817 1 227 . 1 . 1 50 50 ARG H H 1 8.357 . . 1 . . . . . 536 ARG H . 50817 1 228 . 1 . 1 50 50 ARG C C 13 176.612 . . 1 . . . . . 536 ARG C . 50817 1 229 . 1 . 1 50 50 ARG CA C 13 54.167 . . 1 . . . . . 536 ARG CA . 50817 1 230 . 1 . 1 50 50 ARG CB C 13 34.429 . . 1 . . . . . 536 ARG CB . 50817 1 231 . 1 . 1 50 50 ARG N N 15 116.921 . . 1 . . . . . 536 ARG N . 50817 1 232 . 1 . 1 51 51 GLY H H 1 8.681 . . 1 . . . . . 537 GLY H . 50817 1 233 . 1 . 1 51 51 GLY C C 13 171.572 . . 1 . . . . . 537 GLY C . 50817 1 234 . 1 . 1 51 51 GLY CA C 13 45.806 . . 1 . . . . . 537 GLY CA . 50817 1 235 . 1 . 1 51 51 GLY N N 15 109.784 . . 1 . . . . . 537 GLY N . 50817 1 236 . 1 . 1 52 52 VAL H H 1 8.71 . . 1 . . . . . 538 VAL H . 50817 1 237 . 1 . 1 52 52 VAL C C 13 176.624 . . 1 . . . . . 538 VAL C . 50817 1 238 . 1 . 1 52 52 VAL CA C 13 58.946 . . 1 . . . . . 538 VAL CA . 50817 1 239 . 1 . 1 52 52 VAL CB C 13 35.001 . . 1 . . . . . 538 VAL CB . 50817 1 240 . 1 . 1 52 52 VAL N N 15 112.368 . . 1 . . . . . 538 VAL N . 50817 1 241 . 1 . 1 53 53 PHE H H 1 9.098 . . 1 . . . . . 539 PHE H . 50817 1 242 . 1 . 1 53 53 PHE CA C 13 55.867 . . 1 . . . . . 539 PHE CA . 50817 1 243 . 1 . 1 53 53 PHE CB C 13 38.891 . . 1 . . . . . 539 PHE CB . 50817 1 244 . 1 . 1 53 53 PHE N N 15 117.161 . . 1 . . . . . 539 PHE N . 50817 1 245 . 1 . 1 54 54 PRO C C 13 178.54 . . 1 . . . . . 540 PRO C . 50817 1 246 . 1 . 1 54 54 PRO CA C 13 62.95 . . 1 . . . . . 540 PRO CA . 50817 1 247 . 1 . 1 54 54 PRO CB C 13 31.598 . . 1 . . . . . 540 PRO CB . 50817 1 248 . 1 . 1 55 55 ALA H H 1 8.053 . . 1 . . . . . 541 ALA H . 50817 1 249 . 1 . 1 55 55 ALA C C 13 178.321 . . 1 . . . . . 541 ALA C . 50817 1 250 . 1 . 1 55 55 ALA CA C 13 56.235 . . 1 . . . . . 541 ALA CA . 50817 1 251 . 1 . 1 55 55 ALA CB C 13 19.287 . . 1 . . . . . 541 ALA CB . 50817 1 252 . 1 . 1 55 55 ALA N N 15 122.733 . . 1 . . . . . 541 ALA N . 50817 1 253 . 1 . 1 56 56 TYR H H 1 7.385 . . 1 . . . . . 542 TYR H . 50817 1 254 . 1 . 1 56 56 TYR C C 13 174.703 . . 1 . . . . . 542 TYR C . 50817 1 255 . 1 . 1 56 56 TYR CA C 13 59.578 . . 1 . . . . . 542 TYR CA . 50817 1 256 . 1 . 1 56 56 TYR CB C 13 35.88 . . 1 . . . . . 542 TYR CB . 50817 1 257 . 1 . 1 56 56 TYR N N 15 112.013 . . 1 . . . . . 542 TYR N . 50817 1 258 . 1 . 1 57 57 TYR H H 1 8.285 . . 1 . . . . . 543 TYR H . 50817 1 259 . 1 . 1 57 57 TYR C C 13 174.192 . . 1 . . . . . 543 TYR C . 50817 1 260 . 1 . 1 57 57 TYR CA C 13 58.332 . . 1 . . . . . 543 TYR CA . 50817 1 261 . 1 . 1 57 57 TYR CB C 13 37.157 . . 1 . . . . . 543 TYR CB . 50817 1 262 . 1 . 1 57 57 TYR N N 15 115.622 . . 1 . . . . . 543 TYR N . 50817 1 263 . 1 . 1 58 58 ALA H H 1 7.721 . . 1 . . . . . 544 ALA H . 50817 1 264 . 1 . 1 58 58 ALA C C 13 175.079 . . 1 . . . . . 544 ALA C . 50817 1 265 . 1 . 1 58 58 ALA CA C 13 50.799 . . 1 . . . . . 544 ALA CA . 50817 1 266 . 1 . 1 58 58 ALA CB C 13 23.944 . . 1 . . . . . 544 ALA CB . 50817 1 267 . 1 . 1 58 58 ALA N N 15 119.656 . . 1 . . . . . 544 ALA N . 50817 1 268 . 1 . 1 59 59 ILE H H 1 8.491 . . 1 . . . . . 545 ILE H . 50817 1 269 . 1 . 1 59 59 ILE C C 13 174.545 . . 1 . . . . . 545 ILE C . 50817 1 270 . 1 . 1 59 59 ILE CA C 13 58.72 . . 1 . . . . . 545 ILE CA . 50817 1 271 . 1 . 1 59 59 ILE CB C 13 42.379 . . 1 . . . . . 545 ILE CB . 50817 1 272 . 1 . 1 59 59 ILE N N 15 115.341 . . 1 . . . . . 545 ILE N . 50817 1 273 . 1 . 1 60 60 GLU H H 1 8.783 . . 1 . . . . . 546 GLU H . 50817 1 274 . 1 . 1 60 60 GLU C C 13 177.035 . . 1 . . . . . 546 GLU C . 50817 1 275 . 1 . 1 60 60 GLU CA C 13 57.452 . . 1 . . . . . 546 GLU CA . 50817 1 276 . 1 . 1 60 60 GLU CB C 13 30.297 . . 1 . . . . . 546 GLU CB . 50817 1 277 . 1 . 1 60 60 GLU N N 15 124.643 . . 1 . . . . . 546 GLU N . 50817 1 278 . 1 . 1 61 61 VAL H H 1 7.732 . . 1 . . . . . 547 VAL H . 50817 1 279 . 1 . 1 61 61 VAL C C 13 175.415 . . 1 . . . . . 547 VAL C . 50817 1 280 . 1 . 1 61 61 VAL CA C 13 61.532 . . 1 . . . . . 547 VAL CA . 50817 1 281 . 1 . 1 61 61 VAL CB C 13 32.586 . . 1 . . . . . 547 VAL CB . 50817 1 282 . 1 . 1 61 61 VAL N N 15 118.261 . . 1 . . . . . 547 VAL N . 50817 1 283 . 1 . 1 62 62 THR H H 1 8.017 . . 1 . . . . . 548 THR H . 50817 1 284 . 1 . 1 62 62 THR C C 13 173.652 . . 1 . . . . . 548 THR C . 50817 1 285 . 1 . 1 62 62 THR CA C 13 61.705 . . 1 . . . . . 548 THR CA . 50817 1 286 . 1 . 1 62 62 THR CB C 13 70.011 . . 1 . . . . . 548 THR CB . 50817 1 287 . 1 . 1 62 62 THR N N 15 116.76 . . 1 . . . . . 548 THR N . 50817 1 288 . 1 . 1 63 63 LYS H H 1 8.064 . . 1 . . . . . 549 LYS H . 50817 1 289 . 1 . 1 63 63 LYS CA C 13 57.716 . . 1 . . . . . 549 LYS CA . 50817 1 290 . 1 . 1 63 63 LYS CB C 13 33.692 . . 1 . . . . . 549 LYS CB . 50817 1 291 . 1 . 1 63 63 LYS N N 15 128.858 . . 1 . . . . . 549 LYS N . 50817 1 stop_ save_