data_50814 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50814 _Entry.Title ; 1H, 13C and 15N Backbone Chemical Shift Assignments of the SH3 domain 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' . . . . 50814 2 Malene 'Ringkjobing Jensen' . . . . 50814 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50814 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 181 50814 '15N chemical shifts' 58 50814 '1H chemical shifts' 58 50814 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' 50814 2 . . 2022-02-22 2021-03-10 update author 'update entry citation' 50814 1 . . 2021-12-13 2021-03-10 original author 'original release' 50814 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50815 'A541L SH3 variant of the JNK-interacting protein 1' 50814 BMRB 50816 'V517A SH3 variant of the JNK-interacting protein 1' 50814 BMRB 50817 'Y526A SH3 variant of the JNK-interacting protein 1' 50814 BMRB 50818 'H493A SH3 variant of the JNK-interacting protein 1' 50814 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50814 _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' . . . . 50814 1 2 Francesco Ielasi . . . . 50814 1 3 Luiza 'Mamigonian Bessa' . . . . 50814 1 4 Damien Maurin . . . . 50814 1 5 Jaka Kragelj . . . . 50814 1 6 Martin Blackledge . . . . 50814 1 7 Nicola Salvi . . . . 50814 1 8 Guillaume Bouvignies . . . . 50814 1 9 Andres Palencia . . . . 50814 1 10 Malene Jensen . . . . 50814 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50814 _Assembly.ID 1 _Assembly.Name 'WT JIP1-SH3' _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 'WT JIP1-SH3' 1 $entity_1 . . yes native no no . . . 50814 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50814 _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 LELEVDDPLLVELQAEDYWY 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 . 50814 1 2 488 HIS . 50814 1 3 489 MET . 50814 1 4 490 GLU . 50814 1 5 491 GLN . 50814 1 6 492 THR . 50814 1 7 493 HIS . 50814 1 8 494 ARG . 50814 1 9 495 ALA . 50814 1 10 496 ILE . 50814 1 11 497 PHE . 50814 1 12 498 ARG . 50814 1 13 499 PHE . 50814 1 14 500 VAL . 50814 1 15 501 PRO . 50814 1 16 502 ARG . 50814 1 17 503 HIS . 50814 1 18 504 GLU . 50814 1 19 505 ASP . 50814 1 20 506 GLU . 50814 1 21 507 LEU . 50814 1 22 508 GLU . 50814 1 23 509 LEU . 50814 1 24 510 GLU . 50814 1 25 511 VAL . 50814 1 26 512 ASP . 50814 1 27 513 ASP . 50814 1 28 514 PRO . 50814 1 29 515 LEU . 50814 1 30 516 LEU . 50814 1 31 517 VAL . 50814 1 32 518 GLU . 50814 1 33 519 LEU . 50814 1 34 520 GLN . 50814 1 35 521 ALA . 50814 1 36 522 GLU . 50814 1 37 523 ASP . 50814 1 38 524 TYR . 50814 1 39 525 TRP . 50814 1 40 526 TYR . 50814 1 41 527 GLU . 50814 1 42 528 ALA . 50814 1 43 529 TYR . 50814 1 44 530 ASN . 50814 1 45 531 MET . 50814 1 46 532 ARG . 50814 1 47 533 THR . 50814 1 48 534 GLY . 50814 1 49 535 ALA . 50814 1 50 536 ARG . 50814 1 51 537 GLY . 50814 1 52 538 VAL . 50814 1 53 539 PHE . 50814 1 54 540 PRO . 50814 1 55 541 ALA . 50814 1 56 542 TYR . 50814 1 57 543 TYR . 50814 1 58 544 ALA . 50814 1 59 545 ILE . 50814 1 60 546 GLU . 50814 1 61 547 VAL . 50814 1 62 548 THR . 50814 1 63 549 LYS . 50814 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 50814 1 . HIS 2 2 50814 1 . MET 3 3 50814 1 . GLU 4 4 50814 1 . GLN 5 5 50814 1 . THR 6 6 50814 1 . HIS 7 7 50814 1 . ARG 8 8 50814 1 . ALA 9 9 50814 1 . ILE 10 10 50814 1 . PHE 11 11 50814 1 . ARG 12 12 50814 1 . PHE 13 13 50814 1 . VAL 14 14 50814 1 . PRO 15 15 50814 1 . ARG 16 16 50814 1 . HIS 17 17 50814 1 . GLU 18 18 50814 1 . ASP 19 19 50814 1 . GLU 20 20 50814 1 . LEU 21 21 50814 1 . GLU 22 22 50814 1 . LEU 23 23 50814 1 . GLU 24 24 50814 1 . VAL 25 25 50814 1 . ASP 26 26 50814 1 . ASP 27 27 50814 1 . PRO 28 28 50814 1 . LEU 29 29 50814 1 . LEU 30 30 50814 1 . VAL 31 31 50814 1 . GLU 32 32 50814 1 . LEU 33 33 50814 1 . GLN 34 34 50814 1 . ALA 35 35 50814 1 . GLU 36 36 50814 1 . ASP 37 37 50814 1 . TYR 38 38 50814 1 . TRP 39 39 50814 1 . TYR 40 40 50814 1 . GLU 41 41 50814 1 . ALA 42 42 50814 1 . TYR 43 43 50814 1 . ASN 44 44 50814 1 . MET 45 45 50814 1 . ARG 46 46 50814 1 . THR 47 47 50814 1 . GLY 48 48 50814 1 . ALA 49 49 50814 1 . ARG 50 50 50814 1 . GLY 51 51 50814 1 . VAL 52 52 50814 1 . PHE 53 53 50814 1 . PRO 54 54 50814 1 . ALA 55 55 50814 1 . TYR 56 56 50814 1 . TYR 57 57 50814 1 . ALA 58 58 50814 1 . ILE 59 59 50814 1 . GLU 60 60 50814 1 . VAL 61 61 50814 1 . THR 62 62 50814 1 . LYS 63 63 50814 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 50814 _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 . . . . . . . . . . . . . 50814 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 50814 _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 . . . 50814 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50814 _Sample.ID 1 _Sample.Name 'WT JIP1-SH3' _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 WT' '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 940 . . uM . . . . 50814 1 2 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50814 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 50814 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 50814 _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 50814 1 pressure 1 . atm 50814 1 temperature 298 . K 50814 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50814 _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 . 50814 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50814 _Software.ID 2 _Software.Type . _Software.Name MARS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50814 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50814 _Software.ID 3 _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' . 50814 3 'data analysis' . 50814 3 'peak picking' . 50814 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50814 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50814 4 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 50814 _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 600 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 50814 _Experiment_list.ID 1 _Experiment_list.Details "The experiments '3D HN(CA)CO', '3D HNCA', '3D HNCACB' are 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 . . . . . . . . . . . . . . . . . 50814 1 2 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50814 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50814 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50814 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50814 1 6 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50814 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 50814 _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 . . . . . 50814 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50814 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 50814 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 50814 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H 15N and 13C chemical shift assignment of WT JIP1-SH3' _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' . . . 50814 1 2 '3D HN(CA)CO' . . . 50814 1 3 '3D HNCA' . . . 50814 1 4 '3D HN(CO)CA' . . . 50814 1 5 '3D HNCACB' . . . 50814 1 6 '3D HN(CO)CACB' . . . 50814 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 . . 50814 1 2 $software_2 . . 50814 1 3 $software_3 . . 50814 1 4 $software_4 . . 50814 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 H H 1 8.414 . . 1 . . . . . 489 MET H . 50814 1 2 . 1 . 1 3 3 MET C C 13 174.838 . . 1 . . . . . 489 MET C . 50814 1 3 . 1 . 1 3 3 MET CA C 13 55.752 . . 1 . . . . . 489 MET CA . 50814 1 4 . 1 . 1 3 3 MET CB C 13 33.358 . . 1 . . . . . 489 MET CB . 50814 1 5 . 1 . 1 3 3 MET N N 15 122.554 . . 1 . . . . . 489 MET N . 50814 1 6 . 1 . 1 4 4 GLU H H 1 8.133 . . 1 . . . . . 490 GLU H . 50814 1 7 . 1 . 1 4 4 GLU C C 13 174.727 . . 1 . . . . . 490 GLU C . 50814 1 8 . 1 . 1 4 4 GLU CA C 13 55.385 . . 1 . . . . . 490 GLU CA . 50814 1 9 . 1 . 1 4 4 GLU CB C 13 31.375 . . 1 . . . . . 490 GLU CB . 50814 1 10 . 1 . 1 4 4 GLU N N 15 121.815 . . 1 . . . . . 490 GLU N . 50814 1 11 . 1 . 1 5 5 GLN H H 1 8.439 . . 1 . . . . . 491 GLN H . 50814 1 12 . 1 . 1 5 5 GLN C C 13 175.716 . . 1 . . . . . 491 GLN C . 50814 1 13 . 1 . 1 5 5 GLN CA C 13 56.677 . . 1 . . . . . 491 GLN CA . 50814 1 14 . 1 . 1 5 5 GLN CB C 13 29.181 . . 1 . . . . . 491 GLN CB . 50814 1 15 . 1 . 1 5 5 GLN N N 15 121.422 . . 1 . . . . . 491 GLN N . 50814 1 16 . 1 . 1 6 6 THR H H 1 9.297 . . 1 . . . . . 492 THR H . 50814 1 17 . 1 . 1 6 6 THR C C 13 176.048 . . 1 . . . . . 492 THR C . 50814 1 18 . 1 . 1 6 6 THR CA C 13 62.666 . . 1 . . . . . 492 THR CA . 50814 1 19 . 1 . 1 6 6 THR CB C 13 69.377 . . 1 . . . . . 492 THR CB . 50814 1 20 . 1 . 1 6 6 THR N N 15 114.699 . . 1 . . . . . 492 THR N . 50814 1 21 . 1 . 1 7 7 HIS H H 1 8.49 . . 1 . . . . . 493 HIS H . 50814 1 22 . 1 . 1 7 7 HIS C C 13 174.736 . . 1 . . . . . 493 HIS C . 50814 1 23 . 1 . 1 7 7 HIS CA C 13 56.293 . . 1 . . . . . 493 HIS CA . 50814 1 24 . 1 . 1 7 7 HIS CB C 13 37.785 . . 1 . . . . . 493 HIS CB . 50814 1 25 . 1 . 1 7 7 HIS N N 15 121.886 . . 1 . . . . . 493 HIS N . 50814 1 26 . 1 . 1 8 8 ARG H H 1 9.435 . . 1 . . . . . 494 ARG H . 50814 1 27 . 1 . 1 8 8 ARG C C 13 174.849 . . 1 . . . . . 494 ARG C . 50814 1 28 . 1 . 1 8 8 ARG CA C 13 54.041 . . 1 . . . . . 494 ARG CA . 50814 1 29 . 1 . 1 8 8 ARG CB C 13 34.704 . . 1 . . . . . 494 ARG CB . 50814 1 30 . 1 . 1 8 8 ARG N N 15 121.652 . . 1 . . . . . 494 ARG N . 50814 1 31 . 1 . 1 9 9 ALA H H 1 8.663 . . 1 . . . . . 495 ALA H . 50814 1 32 . 1 . 1 9 9 ALA C C 13 179.513 . . 1 . . . . . 495 ALA C . 50814 1 33 . 1 . 1 9 9 ALA CA C 13 51.857 . . 1 . . . . . 495 ALA CA . 50814 1 34 . 1 . 1 9 9 ALA CB C 13 21.13 . . 1 . . . . . 495 ALA CB . 50814 1 35 . 1 . 1 9 9 ALA N N 15 126.257 . . 1 . . . . . 495 ALA N . 50814 1 36 . 1 . 1 10 10 ILE H H 1 8.713 . . 1 . . . . . 496 ILE H . 50814 1 37 . 1 . 1 10 10 ILE C C 13 173.629 . . 1 . . . . . 496 ILE C . 50814 1 38 . 1 . 1 10 10 ILE CA C 13 60.859 . . 1 . . . . . 496 ILE CA . 50814 1 39 . 1 . 1 10 10 ILE CB C 13 39.657 . . 1 . . . . . 496 ILE CB . 50814 1 40 . 1 . 1 10 10 ILE N N 15 116.272 . . 1 . . . . . 496 ILE N . 50814 1 41 . 1 . 1 11 11 PHE H H 1 6.914 . . 1 . . . . . 497 PHE H . 50814 1 42 . 1 . 1 11 11 PHE C C 13 172.151 . . 1 . . . . . 497 PHE C . 50814 1 43 . 1 . 1 11 11 PHE CA C 13 55.866 . . 1 . . . . . 497 PHE CA . 50814 1 44 . 1 . 1 11 11 PHE CB C 13 42.907 . . 1 . . . . . 497 PHE CB . 50814 1 45 . 1 . 1 11 11 PHE N N 15 117.941 . . 1 . . . . . 497 PHE N . 50814 1 46 . 1 . 1 12 12 ARG H H 1 7.281 . . 1 . . . . . 498 ARG H . 50814 1 47 . 1 . 1 12 12 ARG C C 13 174.376 . . 1 . . . . . 498 ARG C . 50814 1 48 . 1 . 1 12 12 ARG CA C 13 55.72 . . 1 . . . . . 498 ARG CA . 50814 1 49 . 1 . 1 12 12 ARG CB C 13 31.171 . . 1 . . . . . 498 ARG CB . 50814 1 50 . 1 . 1 12 12 ARG N N 15 120.221 . . 1 . . . . . 498 ARG N . 50814 1 51 . 1 . 1 13 13 PHE H H 1 8.797 . . 1 . . . . . 499 PHE H . 50814 1 52 . 1 . 1 13 13 PHE C C 13 173.026 . . 1 . . . . . 499 PHE C . 50814 1 53 . 1 . 1 13 13 PHE CA C 13 57.062 . . 1 . . . . . 499 PHE CA . 50814 1 54 . 1 . 1 13 13 PHE CB C 13 42.989 . . 1 . . . . . 499 PHE CB . 50814 1 55 . 1 . 1 13 13 PHE N N 15 127.339 . . 1 . . . . . 499 PHE N . 50814 1 56 . 1 . 1 14 14 VAL H H 1 8.841 . . 1 . . . . . 500 VAL H . 50814 1 57 . 1 . 1 14 14 VAL C C 13 173.077 . . 1 . . . . . 500 VAL C . 50814 1 58 . 1 . 1 14 14 VAL CA C 13 59.099 . . 1 . . . . . 500 VAL CA . 50814 1 59 . 1 . 1 14 14 VAL CB C 13 32.789 . . 1 . . . . . 500 VAL CB . 50814 1 60 . 1 . 1 14 14 VAL N N 15 130.533 . . 1 . . . . . 500 VAL N . 50814 1 61 . 1 . 1 15 15 PRO C C 13 177.905 . . 1 . . . . . 501 PRO C . 50814 1 62 . 1 . 1 15 15 PRO CA C 13 63.769 . . 1 . . . . . 501 PRO CA . 50814 1 63 . 1 . 1 15 15 PRO CB C 13 34.26 . . 1 . . . . . 501 PRO CB . 50814 1 64 . 1 . 1 16 16 ARG H H 1 9.11 . . 1 . . . . . 502 ARG H . 50814 1 65 . 1 . 1 16 16 ARG C C 13 174.965 . . 1 . . . . . 502 ARG C . 50814 1 66 . 1 . 1 16 16 ARG CA C 13 56.675 . . 1 . . . . . 502 ARG CA . 50814 1 67 . 1 . 1 16 16 ARG CB C 13 32.615 . . 1 . . . . . 502 ARG CB . 50814 1 68 . 1 . 1 16 16 ARG N N 15 121.113 . . 1 . . . . . 502 ARG N . 50814 1 69 . 1 . 1 17 17 HIS H H 1 8.536 . . 1 . . . . . 503 HIS H . 50814 1 70 . 1 . 1 17 17 HIS C C 13 176.143 . . 1 . . . . . 503 HIS C . 50814 1 71 . 1 . 1 17 17 HIS CA C 13 54.461 . . 1 . . . . . 503 HIS CA . 50814 1 72 . 1 . 1 17 17 HIS CB C 13 30.286 . . 1 . . . . . 503 HIS CB . 50814 1 73 . 1 . 1 17 17 HIS N N 15 119.527 . . 1 . . . . . 503 HIS N . 50814 1 74 . 1 . 1 18 18 GLU H H 1 9.024 . . 1 . . . . . 504 GLU H . 50814 1 75 . 1 . 1 18 18 GLU C C 13 175.684 . . 1 . . . . . 504 GLU C . 50814 1 76 . 1 . 1 18 18 GLU CA C 13 59.485 . . 1 . . . . . 504 GLU CA . 50814 1 77 . 1 . 1 18 18 GLU CB C 13 29.896 . . 1 . . . . . 504 GLU CB . 50814 1 78 . 1 . 1 18 18 GLU N N 15 121.915 . . 1 . . . . . 504 GLU N . 50814 1 79 . 1 . 1 19 19 ASP H H 1 9.179 . . 1 . . . . . 505 ASP H . 50814 1 80 . 1 . 1 19 19 ASP C C 13 177.287 . . 1 . . . . . 505 ASP C . 50814 1 81 . 1 . 1 19 19 ASP CA C 13 53.107 . . 1 . . . . . 505 ASP CA . 50814 1 82 . 1 . 1 19 19 ASP CB C 13 39.35 . . 1 . . . . . 505 ASP CB . 50814 1 83 . 1 . 1 19 19 ASP N N 15 115.019 . . 1 . . . . . 505 ASP N . 50814 1 84 . 1 . 1 20 20 GLU H H 1 7.539 . . 1 . . . . . 506 GLU H . 50814 1 85 . 1 . 1 20 20 GLU C C 13 176.065 . . 1 . . . . . 506 GLU C . 50814 1 86 . 1 . 1 20 20 GLU CA C 13 55.889 . . 1 . . . . . 506 GLU CA . 50814 1 87 . 1 . 1 20 20 GLU CB C 13 32.21 . . 1 . . . . . 506 GLU CB . 50814 1 88 . 1 . 1 20 20 GLU N N 15 120.784 . . 1 . . . . . 506 GLU N . 50814 1 89 . 1 . 1 21 21 LEU H H 1 8.839 . . 1 . . . . . 507 LEU H . 50814 1 90 . 1 . 1 21 21 LEU C C 13 173.202 . . 1 . . . . . 507 LEU C . 50814 1 91 . 1 . 1 21 21 LEU CA C 13 52.725 . . 1 . . . . . 507 LEU CA . 50814 1 92 . 1 . 1 21 21 LEU CB C 13 46.322 . . 1 . . . . . 507 LEU CB . 50814 1 93 . 1 . 1 21 21 LEU N N 15 124.301 . . 1 . . . . . 507 LEU N . 50814 1 94 . 1 . 1 22 22 GLU H H 1 8.353 . . 1 . . . . . 508 GLU H . 50814 1 95 . 1 . 1 22 22 GLU C C 13 176.216 . . 1 . . . . . 508 GLU C . 50814 1 96 . 1 . 1 22 22 GLU CA C 13 56.956 . . 1 . . . . . 508 GLU CA . 50814 1 97 . 1 . 1 22 22 GLU CB C 13 29.501 . . 1 . . . . . 508 GLU CB . 50814 1 98 . 1 . 1 22 22 GLU N N 15 124.004 . . 1 . . . . . 508 GLU N . 50814 1 99 . 1 . 1 23 23 LEU H H 1 9.066 . . 1 . . . . . 509 LEU H . 50814 1 100 . 1 . 1 23 23 LEU C C 13 177.239 . . 1 . . . . . 509 LEU C . 50814 1 101 . 1 . 1 23 23 LEU CA C 13 53.952 . . 1 . . . . . 509 LEU CA . 50814 1 102 . 1 . 1 23 23 LEU CB C 13 45.383 . . 1 . . . . . 509 LEU CB . 50814 1 103 . 1 . 1 23 23 LEU N N 15 123.378 . . 1 . . . . . 509 LEU N . 50814 1 104 . 1 . 1 24 24 GLU H H 1 8.533 . . 1 . . . . . 510 GLU H . 50814 1 105 . 1 . 1 24 24 GLU C C 13 175.217 . . 1 . . . . . 510 GLU C . 50814 1 106 . 1 . 1 24 24 GLU CA C 13 54.344 . . 1 . . . . . 510 GLU CA . 50814 1 107 . 1 . 1 24 24 GLU CB C 13 30.981 . . 1 . . . . . 510 GLU CB . 50814 1 108 . 1 . 1 24 24 GLU N N 15 124.052 . . 1 . . . . . 510 GLU N . 50814 1 109 . 1 . 1 25 25 VAL H H 1 9.047 . . 1 . . . . . 511 VAL H . 50814 1 110 . 1 . 1 25 25 VAL C C 13 177.059 . . 1 . . . . . 511 VAL C . 50814 1 111 . 1 . 1 25 25 VAL CA C 13 66.538 . . 1 . . . . . 511 VAL CA . 50814 1 112 . 1 . 1 25 25 VAL CB C 13 30.981 . . 1 . . . . . 511 VAL CB . 50814 1 113 . 1 . 1 25 25 VAL N N 15 122.475 . . 1 . . . . . 511 VAL N . 50814 1 114 . 1 . 1 26 26 ASP H H 1 8.475 . . 1 . . . . . 512 ASP H . 50814 1 115 . 1 . 1 26 26 ASP C C 13 176.049 . . 1 . . . . . 512 ASP C . 50814 1 116 . 1 . 1 26 26 ASP CA C 13 57.196 . . 1 . . . . . 512 ASP CA . 50814 1 117 . 1 . 1 26 26 ASP CB C 13 39.026 . . 1 . . . . . 512 ASP CB . 50814 1 118 . 1 . 1 26 26 ASP N N 15 120.226 . . 1 . . . . . 512 ASP N . 50814 1 119 . 1 . 1 27 27 ASP H H 1 8.38 . . 1 . . . . . 513 ASP H . 50814 1 120 . 1 . 1 27 27 ASP C C 13 174.362 . . 1 . . . . . 513 ASP C . 50814 1 121 . 1 . 1 27 27 ASP CA C 13 54.07 . . 1 . . . . . 513 ASP CA . 50814 1 122 . 1 . 1 27 27 ASP CB C 13 39.82 . . 1 . . . . . 513 ASP CB . 50814 1 123 . 1 . 1 27 27 ASP N N 15 122.746 . . 1 . . . . . 513 ASP N . 50814 1 124 . 1 . 1 28 28 PRO C C 13 175.75 . . 1 . . . . . 514 PRO C . 50814 1 125 . 1 . 1 28 28 PRO CA C 13 62.137 . . 1 . . . . . 514 PRO CA . 50814 1 126 . 1 . 1 28 28 PRO CB C 13 31.289 . . 1 . . . . . 514 PRO CB . 50814 1 127 . 1 . 1 29 29 LEU H H 1 8.33 . . 1 . . . . . 515 LEU H . 50814 1 128 . 1 . 1 29 29 LEU C C 13 175.175 . . 1 . . . . . 515 LEU C . 50814 1 129 . 1 . 1 29 29 LEU CA C 13 52.842 . . 1 . . . . . 515 LEU CA . 50814 1 130 . 1 . 1 29 29 LEU CB C 13 47.252 . . 1 . . . . . 515 LEU CB . 50814 1 131 . 1 . 1 29 29 LEU N N 15 121.472 . . 1 . . . . . 515 LEU N . 50814 1 132 . 1 . 1 30 30 LEU H H 1 9.167 . . 1 . . . . . 516 LEU H . 50814 1 133 . 1 . 1 30 30 LEU C C 13 175.779 . . 1 . . . . . 516 LEU C . 50814 1 134 . 1 . 1 30 30 LEU CA C 13 54.866 . . 1 . . . . . 516 LEU CA . 50814 1 135 . 1 . 1 30 30 LEU CB C 13 43.656 . . 1 . . . . . 516 LEU CB . 50814 1 136 . 1 . 1 30 30 LEU N N 15 126.841 . . 1 . . . . . 516 LEU N . 50814 1 137 . 1 . 1 31 31 VAL H H 1 9.13 . . 1 . . . . . 517 VAL H . 50814 1 138 . 1 . 1 31 31 VAL C C 13 175.376 . . 1 . . . . . 517 VAL C . 50814 1 139 . 1 . 1 31 31 VAL CA C 13 63.445 . . 1 . . . . . 517 VAL CA . 50814 1 140 . 1 . 1 31 31 VAL CB C 13 31.304 . . 1 . . . . . 517 VAL CB . 50814 1 141 . 1 . 1 31 31 VAL N N 15 127.414 . . 1 . . . . . 517 VAL N . 50814 1 142 . 1 . 1 32 32 GLU H H 1 8.868 . . 1 . . . . . 518 GLU H . 50814 1 143 . 1 . 1 32 32 GLU C C 13 176.117 . . 1 . . . . . 518 GLU C . 50814 1 144 . 1 . 1 32 32 GLU CA C 13 57.244 . . 1 . . . . . 518 GLU CA . 50814 1 145 . 1 . 1 32 32 GLU CB C 13 31.837 . . 1 . . . . . 518 GLU CB . 50814 1 146 . 1 . 1 32 32 GLU N N 15 129.601 . . 1 . . . . . 518 GLU N . 50814 1 147 . 1 . 1 33 33 LEU H H 1 7.639 . . 1 . . . . . 519 LEU H . 50814 1 148 . 1 . 1 33 33 LEU C C 13 174.758 . . 1 . . . . . 519 LEU C . 50814 1 149 . 1 . 1 33 33 LEU CA C 13 55.345 . . 1 . . . . . 519 LEU CA . 50814 1 150 . 1 . 1 33 33 LEU CB C 13 45.691 . . 1 . . . . . 519 LEU CB . 50814 1 151 . 1 . 1 33 33 LEU N N 15 119.413 . . 1 . . . . . 519 LEU N . 50814 1 152 . 1 . 1 34 34 GLN H H 1 8.736 . . 1 . . . . . 520 GLN H . 50814 1 153 . 1 . 1 34 34 GLN C C 13 174.383 . . 1 . . . . . 520 GLN C . 50814 1 154 . 1 . 1 34 34 GLN CA C 13 54.47 . . 1 . . . . . 520 GLN CA . 50814 1 155 . 1 . 1 34 34 GLN CB C 13 27.445 . . 1 . . . . . 520 GLN CB . 50814 1 156 . 1 . 1 34 34 GLN N N 15 126.569 . . 1 . . . . . 520 GLN N . 50814 1 157 . 1 . 1 35 35 ALA H H 1 7.899 . . 1 . . . . . 521 ALA H . 50814 1 158 . 1 . 1 35 35 ALA C C 13 179.17 . . 1 . . . . . 521 ALA C . 50814 1 159 . 1 . 1 35 35 ALA CA C 13 52.461 . . 1 . . . . . 521 ALA CA . 50814 1 160 . 1 . 1 35 35 ALA CB C 13 20.979 . . 1 . . . . . 521 ALA CB . 50814 1 161 . 1 . 1 35 35 ALA N N 15 125.576 . . 1 . . . . . 521 ALA N . 50814 1 162 . 1 . 1 36 36 GLU H H 1 9.018 . . 1 . . . . . 522 GLU H . 50814 1 163 . 1 . 1 36 36 GLU C C 13 175.606 . . 1 . . . . . 522 GLU C . 50814 1 164 . 1 . 1 36 36 GLU CA C 13 58.212 . . 1 . . . . . 522 GLU CA . 50814 1 165 . 1 . 1 36 36 GLU CB C 13 29.453 . . 1 . . . . . 522 GLU CB . 50814 1 166 . 1 . 1 36 36 GLU N N 15 119.915 . . 1 . . . . . 522 GLU N . 50814 1 167 . 1 . 1 37 37 ASP H H 1 7.977 . . 1 . . . . . 523 ASP H . 50814 1 168 . 1 . 1 37 37 ASP C C 13 175.263 . . 1 . . . . . 523 ASP C . 50814 1 169 . 1 . 1 37 37 ASP CA C 13 52.646 . . 1 . . . . . 523 ASP CA . 50814 1 170 . 1 . 1 37 37 ASP CB C 13 39.09 . . 1 . . . . . 523 ASP CB . 50814 1 171 . 1 . 1 37 37 ASP N N 15 115.688 . . 1 . . . . . 523 ASP N . 50814 1 172 . 1 . 1 38 38 TYR H H 1 7.83 . . 1 . . . . . 524 TYR H . 50814 1 173 . 1 . 1 38 38 TYR C C 13 174.353 . . 1 . . . . . 524 TYR C . 50814 1 174 . 1 . 1 38 38 TYR CA C 13 60.627 . . 1 . . . . . 524 TYR CA . 50814 1 175 . 1 . 1 38 38 TYR CB C 13 34.25 . . 1 . . . . . 524 TYR CB . 50814 1 176 . 1 . 1 38 38 TYR N N 15 109.415 . . 1 . . . . . 524 TYR N . 50814 1 177 . 1 . 1 39 39 TRP H H 1 7.389 . . 1 . . . . . 525 TRP H . 50814 1 178 . 1 . 1 39 39 TRP C C 13 174.834 . . 1 . . . . . 525 TRP C . 50814 1 179 . 1 . 1 39 39 TRP CA C 13 57.151 . . 1 . . . . . 525 TRP CA . 50814 1 180 . 1 . 1 39 39 TRP CB C 13 29.278 . . 1 . . . . . 525 TRP CB . 50814 1 181 . 1 . 1 39 39 TRP N N 15 117.142 . . 1 . . . . . 525 TRP N . 50814 1 182 . 1 . 1 40 40 TYR H H 1 8.794 . . 1 . . . . . 526 TYR H . 50814 1 183 . 1 . 1 40 40 TYR C C 13 175.048 . . 1 . . . . . 526 TYR C . 50814 1 184 . 1 . 1 40 40 TYR CA C 13 52.16 . . 1 . . . . . 526 TYR CA . 50814 1 185 . 1 . 1 40 40 TYR CB C 13 38.945 . . 1 . . . . . 526 TYR CB . 50814 1 186 . 1 . 1 40 40 TYR N N 15 120.487 . . 1 . . . . . 526 TYR N . 50814 1 187 . 1 . 1 41 41 GLU H H 1 8.651 . . 1 . . . . . 527 GLU H . 50814 1 188 . 1 . 1 41 41 GLU C C 13 176.613 . . 1 . . . . . 527 GLU C . 50814 1 189 . 1 . 1 41 41 GLU CA C 13 55.31 . . 1 . . . . . 527 GLU CA . 50814 1 190 . 1 . 1 41 41 GLU CB C 13 30.97 . . 1 . . . . . 527 GLU CB . 50814 1 191 . 1 . 1 41 41 GLU N N 15 119.181 . . 1 . . . . . 527 GLU N . 50814 1 192 . 1 . 1 42 42 ALA H H 1 9.401 . . 1 . . . . . 528 ALA H . 50814 1 193 . 1 . 1 42 42 ALA C C 13 173.303 . . 1 . . . . . 528 ALA C . 50814 1 194 . 1 . 1 42 42 ALA CA C 13 50.906 . . 1 . . . . . 528 ALA CA . 50814 1 195 . 1 . 1 42 42 ALA CB C 13 27.411 . . 1 . . . . . 528 ALA CB . 50814 1 196 . 1 . 1 42 42 ALA N N 15 126.672 . . 1 . . . . . 528 ALA N . 50814 1 197 . 1 . 1 43 43 TYR H H 1 8.717 . . 1 . . . . . 529 TYR H . 50814 1 198 . 1 . 1 43 43 TYR C C 13 175.378 . . 1 . . . . . 529 TYR C . 50814 1 199 . 1 . 1 43 43 TYR CA C 13 56.149 . . 1 . . . . . 529 TYR CA . 50814 1 200 . 1 . 1 43 43 TYR CB C 13 41.448 . . 1 . . . . . 529 TYR CB . 50814 1 201 . 1 . 1 43 43 TYR N N 15 118.425 . . 1 . . . . . 529 TYR N . 50814 1 202 . 1 . 1 44 44 ASN H H 1 8.983 . . 1 . . . . . 530 ASN H . 50814 1 203 . 1 . 1 44 44 ASN C C 13 175.128 . . 1 . . . . . 530 ASN C . 50814 1 204 . 1 . 1 44 44 ASN CA C 13 52.652 . . 1 . . . . . 530 ASN CA . 50814 1 205 . 1 . 1 44 44 ASN CB C 13 40.046 . . 1 . . . . . 530 ASN CB . 50814 1 206 . 1 . 1 44 44 ASN N N 15 125.305 . . 1 . . . . . 530 ASN N . 50814 1 207 . 1 . 1 45 45 MET H H 1 8.819 . . 1 . . . . . 531 MET H . 50814 1 208 . 1 . 1 45 45 MET C C 13 177.354 . . 1 . . . . . 531 MET C . 50814 1 209 . 1 . 1 45 45 MET CA C 13 57.902 . . 1 . . . . . 531 MET CA . 50814 1 210 . 1 . 1 45 45 MET CB C 13 33.263 . . 1 . . . . . 531 MET CB . 50814 1 211 . 1 . 1 45 45 MET N N 15 123.142 . . 1 . . . . . 531 MET N . 50814 1 212 . 1 . 1 46 46 ARG H H 1 8.695 . . 1 . . . . . 532 ARG H . 50814 1 213 . 1 . 1 46 46 ARG C C 13 177.627 . . 1 . . . . . 532 ARG C . 50814 1 214 . 1 . 1 46 46 ARG CA C 13 58.897 . . 1 . . . . . 532 ARG CA . 50814 1 215 . 1 . 1 46 46 ARG CB C 13 30.308 . . 1 . . . . . 532 ARG CB . 50814 1 216 . 1 . 1 46 46 ARG N N 15 119.397 . . 1 . . . . . 532 ARG N . 50814 1 217 . 1 . 1 47 47 THR H H 1 7.115 . . 1 . . . . . 533 THR H . 50814 1 218 . 1 . 1 47 47 THR C C 13 176.85 . . 1 . . . . . 533 THR C . 50814 1 219 . 1 . 1 47 47 THR CA C 13 62.024 . . 1 . . . . . 533 THR CA . 50814 1 220 . 1 . 1 47 47 THR CB C 13 70.159 . . 1 . . . . . 533 THR CB . 50814 1 221 . 1 . 1 47 47 THR N N 15 106.495 . . 1 . . . . . 533 THR N . 50814 1 222 . 1 . 1 48 48 GLY H H 1 8.7 . . 1 . . . . . 534 GLY H . 50814 1 223 . 1 . 1 48 48 GLY C C 13 172.972 . . 1 . . . . . 534 GLY C . 50814 1 224 . 1 . 1 48 48 GLY CA C 13 45.415 . . 1 . . . . . 534 GLY CA . 50814 1 225 . 1 . 1 48 48 GLY N N 15 112.119 . . 1 . . . . . 534 GLY N . 50814 1 226 . 1 . 1 49 49 ALA H H 1 7.43 . . 1 . . . . . 535 ALA H . 50814 1 227 . 1 . 1 49 49 ALA C C 13 174.437 . . 1 . . . . . 535 ALA C . 50814 1 228 . 1 . 1 49 49 ALA CA C 13 51.355 . . 1 . . . . . 535 ALA CA . 50814 1 229 . 1 . 1 49 49 ALA CB C 13 20.858 . . 1 . . . . . 535 ALA CB . 50814 1 230 . 1 . 1 49 49 ALA N N 15 122.463 . . 1 . . . . . 535 ALA N . 50814 1 231 . 1 . 1 50 50 ARG H H 1 8.373 . . 1 . . . . . 536 ARG H . 50814 1 232 . 1 . 1 50 50 ARG C C 13 176.677 . . 1 . . . . . 536 ARG C . 50814 1 233 . 1 . 1 50 50 ARG CA C 13 54.174 . . 1 . . . . . 536 ARG CA . 50814 1 234 . 1 . 1 50 50 ARG CB C 13 34.54 . . 1 . . . . . 536 ARG CB . 50814 1 235 . 1 . 1 50 50 ARG N N 15 117.494 . . 1 . . . . . 536 ARG N . 50814 1 236 . 1 . 1 51 51 GLY H H 1 8.733 . . 1 . . . . . 537 GLY H . 50814 1 237 . 1 . 1 51 51 GLY C C 13 171.665 . . 1 . . . . . 537 GLY C . 50814 1 238 . 1 . 1 51 51 GLY CA C 13 45.818 . . 1 . . . . . 537 GLY CA . 50814 1 239 . 1 . 1 51 51 GLY N N 15 110.237 . . 1 . . . . . 537 GLY N . 50814 1 240 . 1 . 1 52 52 VAL H H 1 8.779 . . 1 . . . . . 538 VAL H . 50814 1 241 . 1 . 1 52 52 VAL C C 13 176.756 . . 1 . . . . . 538 VAL C . 50814 1 242 . 1 . 1 52 52 VAL CA C 13 58.857 . . 1 . . . . . 538 VAL CA . 50814 1 243 . 1 . 1 52 52 VAL CB C 13 35.084 . . 1 . . . . . 538 VAL CB . 50814 1 244 . 1 . 1 52 52 VAL N N 15 112.992 . . 1 . . . . . 538 VAL N . 50814 1 245 . 1 . 1 53 53 PHE H H 1 8.96 . . 1 . . . . . 539 PHE H . 50814 1 246 . 1 . 1 53 53 PHE C C 13 180.621 . . 1 . . . . . 539 PHE C . 50814 1 247 . 1 . 1 53 53 PHE CA C 13 56.29 . . 1 . . . . . 539 PHE CA . 50814 1 248 . 1 . 1 53 53 PHE CB C 13 38.487 . . 1 . . . . . 539 PHE CB . 50814 1 249 . 1 . 1 53 53 PHE N N 15 116.89 . . 1 . . . . . 539 PHE N . 50814 1 250 . 1 . 1 54 54 PRO C C 13 176.945 . . 1 . . . . . 540 PRO C . 50814 1 251 . 1 . 1 54 54 PRO CA C 13 62.883 . . 1 . . . . . 540 PRO CA . 50814 1 252 . 1 . 1 54 54 PRO CB C 13 31.924 . . 1 . . . . . 540 PRO CB . 50814 1 253 . 1 . 1 55 55 ALA H H 1 7.815 . . 1 . . . . . 541 ALA H . 50814 1 254 . 1 . 1 55 55 ALA C C 13 177.809 . . 1 . . . . . 541 ALA C . 50814 1 255 . 1 . 1 55 55 ALA CA C 13 55.632 . . 1 . . . . . 541 ALA CA . 50814 1 256 . 1 . 1 55 55 ALA CB C 13 20.47 . . 1 . . . . . 541 ALA CB . 50814 1 257 . 1 . 1 55 55 ALA N N 15 122.237 . . 1 . . . . . 541 ALA N . 50814 1 258 . 1 . 1 56 56 TYR H H 1 7.312 . . 1 . . . . . 542 TYR H . 50814 1 259 . 1 . 1 56 56 TYR C C 13 174.802 . . 1 . . . . . 542 TYR C . 50814 1 260 . 1 . 1 56 56 TYR CA C 13 59.444 . . 1 . . . . . 542 TYR CA . 50814 1 261 . 1 . 1 56 56 TYR CB C 13 36.523 . . 1 . . . . . 542 TYR CB . 50814 1 262 . 1 . 1 56 56 TYR N N 15 111.246 . . 1 . . . . . 542 TYR N . 50814 1 263 . 1 . 1 57 57 TYR H H 1 8.03 . . 1 . . . . . 543 TYR H . 50814 1 264 . 1 . 1 57 57 TYR C C 13 174.284 . . 1 . . . . . 543 TYR C . 50814 1 265 . 1 . 1 57 57 TYR CA C 13 59.462 . . 1 . . . . . 543 TYR CA . 50814 1 266 . 1 . 1 57 57 TYR CB C 13 37.627 . . 1 . . . . . 543 TYR CB . 50814 1 267 . 1 . 1 57 57 TYR N N 15 115.645 . . 1 . . . . . 543 TYR N . 50814 1 268 . 1 . 1 58 58 ALA H H 1 7.754 . . 1 . . . . . 544 ALA H . 50814 1 269 . 1 . 1 58 58 ALA C C 13 175.326 . . 1 . . . . . 544 ALA C . 50814 1 270 . 1 . 1 58 58 ALA CA C 13 50.423 . . 1 . . . . . 544 ALA CA . 50814 1 271 . 1 . 1 58 58 ALA CB C 13 24.214 . . 1 . . . . . 544 ALA CB . 50814 1 272 . 1 . 1 58 58 ALA N N 15 120.003 . . 1 . . . . . 544 ALA N . 50814 1 273 . 1 . 1 59 59 ILE H H 1 8.588 . . 1 . . . . . 545 ILE H . 50814 1 274 . 1 . 1 59 59 ILE C C 13 174.561 . . 1 . . . . . 545 ILE C . 50814 1 275 . 1 . 1 59 59 ILE CA C 13 58.882 . . 1 . . . . . 545 ILE CA . 50814 1 276 . 1 . 1 59 59 ILE CB C 13 42.529 . . 1 . . . . . 545 ILE CB . 50814 1 277 . 1 . 1 59 59 ILE N N 15 116.082 . . 1 . . . . . 545 ILE N . 50814 1 278 . 1 . 1 60 60 GLU H H 1 8.777 . . 1 . . . . . 546 GLU H . 50814 1 279 . 1 . 1 60 60 GLU C C 13 176.862 . . 1 . . . . . 546 GLU C . 50814 1 280 . 1 . 1 60 60 GLU CA C 13 57.481 . . 1 . . . . . 546 GLU CA . 50814 1 281 . 1 . 1 60 60 GLU CB C 13 30.348 . . 1 . . . . . 546 GLU CB . 50814 1 282 . 1 . 1 60 60 GLU N N 15 125.698 . . 1 . . . . . 546 GLU N . 50814 1 283 . 1 . 1 61 61 VAL H H 1 7.716 . . 1 . . . . . 547 VAL H . 50814 1 284 . 1 . 1 61 61 VAL C C 13 175.36 . . 1 . . . . . 547 VAL C . 50814 1 285 . 1 . 1 61 61 VAL CA C 13 61.583 . . 1 . . . . . 547 VAL CA . 50814 1 286 . 1 . 1 61 61 VAL CB C 13 32.57 . . 1 . . . . . 547 VAL CB . 50814 1 287 . 1 . 1 61 61 VAL N N 15 119.381 . . 1 . . . . . 547 VAL N . 50814 1 288 . 1 . 1 62 62 THR H H 1 8.024 . . 1 . . . . . 548 THR H . 50814 1 289 . 1 . 1 62 62 THR C C 13 173.644 . . 1 . . . . . 548 THR C . 50814 1 290 . 1 . 1 62 62 THR CA C 13 61.611 . . 1 . . . . . 548 THR CA . 50814 1 291 . 1 . 1 62 62 THR CB C 13 70.057 . . 1 . . . . . 548 THR CB . 50814 1 292 . 1 . 1 62 62 THR N N 15 117.438 . . 1 . . . . . 548 THR N . 50814 1 293 . 1 . 1 63 63 LYS H H 1 8.069 . . 1 . . . . . 549 LYS H . 50814 1 294 . 1 . 1 63 63 LYS C C 13 171.294 . . 1 . . . . . 549 LYS C . 50814 1 295 . 1 . 1 63 63 LYS CA C 13 57.691 . . 1 . . . . . 549 LYS CA . 50814 1 296 . 1 . 1 63 63 LYS CB C 13 33.694 . . 1 . . . . . 549 LYS CB . 50814 1 297 . 1 . 1 63 63 LYS N N 15 129.311 . . 1 . . . . . 549 LYS N . 50814 1 stop_ save_