data_51343 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51343 _Entry.Title ; TrkA_eJTM_TMD_wt ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-02 _Entry.Accession_date 2022-03-02 _Entry.Last_release_date 2022-03-02 _Entry.Original_release_date 2022-03-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Human receptor tyrosine kinase A (TrkA), a construct containing the extracellular juxtamembrane and transmembrane regions (GS-D380-K447). Spectra were acquired on Bruker Avance 800 MHz spectrometer at 313 Km the protein was incorporated into DMPC/CHAPS bicelles at pH 6.4. ; _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 Erik Kot . F. . 0000-0003-4163-8273 51343 2 Ekaterina Vasilieva . V. . 0000-0003-2648-1132 51343 3 Alexandra Shabalkina . V. . 0000-0003-3752-5612 51343 4 Sergey Goncharuk . A. . 0000-0002-0263-6462 51343 5 Konstantin Mineev . S. . 0000-0002-2418-9421 51343 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry' . 51343 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51343 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 161 51343 '15N chemical shifts' 58 51343 '1H chemical shifts' 58 51343 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-05-27 . original BMRB . 51343 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51344 'Mutant version, 5 proline residues replaced to gly' 51343 BMRB 51345 'Mutant version K410C' 51343 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51343 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35601915 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Intrinsically disordered regions couple the ligand binding and kinase activation of Trk neurotrophin receptors ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev iScience _Citation.Journal_name_full iScience _Citation.Journal_volume 25 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2589-0042 _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 104348 _Citation.Page_last 104348 _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 Erik Kot . F. . . 51343 1 2 Maria Franco . L. . . 51343 1 3 Ekaterina Vasilieva . V. . . 51343 1 4 Alexandra Shabalkina . V. . . 51343 1 5 Alexander Arseniev . S. . . 51343 1 6 Sergey Goncharuk . A. . . 51343 1 7 Konstantin Mineev . S. . . 51343 1 8 Marcal Vilar . . . . 51343 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51343 _Assembly.ID 1 _Assembly.Name TrkA-eJTM-TMD _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 TrkA-eJTM-TMD 1 $entity_1 . . yes native no no . . . 51343 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51343 _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 ; GSDNPFEFNPEDPIPVSFSP VDTNSTSGDPVEKKDETPFG VSVAVGLAVFACLFLSTLLL VLNKAGRRNK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Extracellular region and transmembrane domain of human TrkA receptor' _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 . GLY . 51343 1 2 . SER . 51343 1 3 . ASP . 51343 1 4 . ASN . 51343 1 5 . PRO . 51343 1 6 . PHE . 51343 1 7 . GLU . 51343 1 8 . PHE . 51343 1 9 . ASN . 51343 1 10 . PRO . 51343 1 11 . GLU . 51343 1 12 . ASP . 51343 1 13 . PRO . 51343 1 14 . ILE . 51343 1 15 . PRO . 51343 1 16 . VAL . 51343 1 17 . SER . 51343 1 18 . PHE . 51343 1 19 . SER . 51343 1 20 . PRO . 51343 1 21 . VAL . 51343 1 22 . ASP . 51343 1 23 . THR . 51343 1 24 . ASN . 51343 1 25 . SER . 51343 1 26 . THR . 51343 1 27 . SER . 51343 1 28 . GLY . 51343 1 29 . ASP . 51343 1 30 . PRO . 51343 1 31 . VAL . 51343 1 32 . GLU . 51343 1 33 . LYS . 51343 1 34 . LYS . 51343 1 35 . ASP . 51343 1 36 . GLU . 51343 1 37 . THR . 51343 1 38 . PRO . 51343 1 39 . PHE . 51343 1 40 . GLY . 51343 1 41 . VAL . 51343 1 42 . SER . 51343 1 43 . VAL . 51343 1 44 . ALA . 51343 1 45 . VAL . 51343 1 46 . GLY . 51343 1 47 . LEU . 51343 1 48 . ALA . 51343 1 49 . VAL . 51343 1 50 . PHE . 51343 1 51 . ALA . 51343 1 52 . CYS . 51343 1 53 . LEU . 51343 1 54 . PHE . 51343 1 55 . LEU . 51343 1 56 . SER . 51343 1 57 . THR . 51343 1 58 . LEU . 51343 1 59 . LEU . 51343 1 60 . LEU . 51343 1 61 . VAL . 51343 1 62 . LEU . 51343 1 63 . ASN . 51343 1 64 . LYS . 51343 1 65 . ALA . 51343 1 66 . GLY . 51343 1 67 . ARG . 51343 1 68 . ARG . 51343 1 69 . ASN . 51343 1 70 . LYS . 51343 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 51343 1 . SER 2 2 51343 1 . ASP 3 3 51343 1 . ASN 4 4 51343 1 . PRO 5 5 51343 1 . PHE 6 6 51343 1 . GLU 7 7 51343 1 . PHE 8 8 51343 1 . ASN 9 9 51343 1 . PRO 10 10 51343 1 . GLU 11 11 51343 1 . ASP 12 12 51343 1 . PRO 13 13 51343 1 . ILE 14 14 51343 1 . PRO 15 15 51343 1 . VAL 16 16 51343 1 . SER 17 17 51343 1 . PHE 18 18 51343 1 . SER 19 19 51343 1 . PRO 20 20 51343 1 . VAL 21 21 51343 1 . ASP 22 22 51343 1 . THR 23 23 51343 1 . ASN 24 24 51343 1 . SER 25 25 51343 1 . THR 26 26 51343 1 . SER 27 27 51343 1 . GLY 28 28 51343 1 . ASP 29 29 51343 1 . PRO 30 30 51343 1 . VAL 31 31 51343 1 . GLU 32 32 51343 1 . LYS 33 33 51343 1 . LYS 34 34 51343 1 . ASP 35 35 51343 1 . GLU 36 36 51343 1 . THR 37 37 51343 1 . PRO 38 38 51343 1 . PHE 39 39 51343 1 . GLY 40 40 51343 1 . VAL 41 41 51343 1 . SER 42 42 51343 1 . VAL 43 43 51343 1 . ALA 44 44 51343 1 . VAL 45 45 51343 1 . GLY 46 46 51343 1 . LEU 47 47 51343 1 . ALA 48 48 51343 1 . VAL 49 49 51343 1 . PHE 50 50 51343 1 . ALA 51 51 51343 1 . CYS 52 52 51343 1 . LEU 53 53 51343 1 . PHE 54 54 51343 1 . LEU 55 55 51343 1 . SER 56 56 51343 1 . THR 57 57 51343 1 . LEU 58 58 51343 1 . LEU 59 59 51343 1 . LEU 60 60 51343 1 . VAL 61 61 51343 1 . LEU 62 62 51343 1 . ASN 63 63 51343 1 . LYS 64 64 51343 1 . ALA 65 65 51343 1 . GLY 66 66 51343 1 . ARG 67 67 51343 1 . ARG 68 68 51343 1 . ASN 69 69 51343 1 . LYS 70 70 51343 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 51343 _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 . . . . . . . . . . . . . 51343 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 51343 _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 . 'cell free synthesis' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pGEMEX-1/H6tag . . . 51343 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51343 _Sample.ID 1 _Sample.Name TrkA-eJTM-TMD _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample was placed into a 5 mm Shigemi glass NMR tube' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 TrkA-eJTM-TMD '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.30 0.25 0.35 mM . . . . 51343 1 2 DMPC 'natural abundance' . . . . . . 21.5 . . mM . . . . 51343 1 3 CHAPS 'natural abundance' . . . . . . 49.9 . . mM . . . . 51343 1 4 'Sodium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 51343 1 5 D2O [U-2H] . . . . . . 5 . . '% v/v' . . . . 51343 1 6 NaN3 'natural abundance' . . . . . . 0.01 . . % . . . . 51343 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 51343 _Sample_condition_list.ID 1 _Sample_condition_list.Name TrkA-eJTM-TMD _Sample_condition_list.Details '345 ul in Shigemi 5 mm tube' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 51343 1 pH 6.4 . pH 51343 1 pressure 1 . atm 51343 1 temperature 313 . K 51343 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51343 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51343 1 'data analysis' . 51343 1 'peak picking' . 51343 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51343 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51343 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51343 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51343 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51343 1 4 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51343 1 5 '3D HNCACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51343 1 6 '3D HNCOCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51343 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 51343 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name TrkA-eJTM-TMD _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 TSP 'methyl carbon' . . . . ppm 0 external direct 1 . . . . . 51343 1 H 1 TSP 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51343 1 N 15 '[15N] nitromethane' nitrogen . . . . ppm 0 external direct 1 . . . . . 51343 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 51343 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name TrkA-eJTM-TMD _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 2 '3D HNCA' . . . 51343 1 3 '3D HNCO' . . . 51343 1 4 '3D HNCACB' . . . 51343 1 5 '3D HNCACO' . . . 51343 1 6 '3D HNCOCA' . . . 51343 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 . . 51343 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 ASP H H 1 8.466 0.000 . 1 . . . . . 3 ASP H . 51343 1 2 . 1 . 1 3 3 ASP C C 13 175.476 0.000 . 1 . . . . . 3 ASP C . 51343 1 3 . 1 . 1 3 3 ASP CA C 13 54.467 0.000 . 1 . . . . . 3 ASP CA . 51343 1 4 . 1 . 1 3 3 ASP CB C 13 40.908 0.000 . 1 . . . . . 3 ASP CB . 51343 1 5 . 1 . 1 3 3 ASP N N 15 121.397 0.000 . 1 . . . . . 3 ASP N . 51343 1 6 . 1 . 1 4 4 ASN H H 1 8.126 0.000 . 1 . . . . . 4 ASN H . 51343 1 7 . 1 . 1 4 4 ASN C C 13 173.732 0.000 . 1 . . . . . 4 ASN C . 51343 1 8 . 1 . 1 4 4 ASN CA C 13 50.981 0.000 . 1 . . . . . 4 ASN CA . 51343 1 9 . 1 . 1 4 4 ASN CB C 13 39.042 0.000 . 1 . . . . . 4 ASN CB . 51343 1 10 . 1 . 1 4 4 ASN N N 15 118.618 0.000 . 1 . . . . . 4 ASN N . 51343 1 11 . 1 . 1 5 5 PRO C C 13 176.582 0.000 . 1 . . . . . 5 PRO C . 51343 1 12 . 1 . 1 5 5 PRO CA C 13 63.611 0.000 . 1 . . . . . 5 PRO CA . 51343 1 13 . 1 . 1 5 5 PRO CB C 13 31.772 0.000 . 1 . . . . . 5 PRO CB . 51343 1 14 . 1 . 1 6 6 PHE H H 1 7.906 0.000 . 1 . . . . . 6 PHE H . 51343 1 15 . 1 . 1 6 6 PHE C C 13 175.385 0.000 . 1 . . . . . 6 PHE C . 51343 1 16 . 1 . 1 6 6 PHE CA C 13 57.428 0.000 . 1 . . . . . 6 PHE CA . 51343 1 17 . 1 . 1 6 6 PHE CB C 13 38.943 0.000 . 1 . . . . . 6 PHE CB . 51343 1 18 . 1 . 1 6 6 PHE N N 15 117.806 0.000 . 1 . . . . . 6 PHE N . 51343 1 19 . 1 . 1 7 7 GLU H H 1 7.729 0.000 . 1 . . . . . 7 GLU H . 51343 1 20 . 1 . 1 7 7 GLU C C 13 175.403 0.000 . 1 . . . . . 7 GLU C . 51343 1 21 . 1 . 1 7 7 GLU CA C 13 56.309 0.000 . 1 . . . . . 7 GLU CA . 51343 1 22 . 1 . 1 7 7 GLU CB C 13 30.593 0.000 . 1 . . . . . 7 GLU CB . 51343 1 23 . 1 . 1 7 7 GLU N N 15 121.219 0.000 . 1 . . . . . 7 GLU N . 51343 1 24 . 1 . 1 8 8 PHE H H 1 8.075 0.000 . 1 . . . . . 8 PHE H . 51343 1 25 . 1 . 1 8 8 PHE C C 13 174.518 0.000 . 1 . . . . . 8 PHE C . 51343 1 26 . 1 . 1 8 8 PHE CA C 13 57.406 0.000 . 1 . . . . . 8 PHE CA . 51343 1 27 . 1 . 1 8 8 PHE CB C 13 39.827 0.000 . 1 . . . . . 8 PHE CB . 51343 1 28 . 1 . 1 8 8 PHE N N 15 121.526 0.000 . 1 . . . . . 8 PHE N . 51343 1 29 . 1 . 1 9 9 ASN H H 1 8.412 0.000 . 1 . . . . . 9 ASN H . 51343 1 30 . 1 . 1 9 9 ASN C C 13 173.315 0.000 . 1 . . . . . 9 ASN C . 51343 1 31 . 1 . 1 9 9 ASN CA C 13 50.586 0.000 . 1 . . . . . 9 ASN CA . 51343 1 32 . 1 . 1 9 9 ASN CB C 13 39.434 0.000 . 1 . . . . . 9 ASN CB . 51343 1 33 . 1 . 1 9 9 ASN N N 15 122.991 0.000 . 1 . . . . . 9 ASN N . 51343 1 34 . 1 . 1 10 10 PRO C C 13 176.803 0.000 . 1 . . . . . 10 PRO C . 51343 1 35 . 1 . 1 10 10 PRO CA C 13 63.611 0.000 . 1 . . . . . 10 PRO CA . 51343 1 36 . 1 . 1 10 10 PRO CB C 13 31.968 0.000 . 1 . . . . . 10 PRO CB . 51343 1 37 . 1 . 1 11 11 GLU H H 1 8.153 0.000 . 1 . . . . . 11 GLU H . 51343 1 38 . 1 . 1 11 11 GLU C C 13 176.115 0.000 . 1 . . . . . 11 GLU C . 51343 1 39 . 1 . 1 11 11 GLU CA C 13 56.463 0.000 . 1 . . . . . 11 GLU CA . 51343 1 40 . 1 . 1 11 11 GLU CB C 13 30.102 0.000 . 1 . . . . . 11 GLU CB . 51343 1 41 . 1 . 1 11 11 GLU N N 15 118.527 0.000 . 1 . . . . . 11 GLU N . 51343 1 42 . 1 . 1 12 12 ASP H H 1 7.889 0.000 . 1 . . . . . 12 ASP H . 51343 1 43 . 1 . 1 12 12 ASP C C 13 174.125 0.000 . 1 . . . . . 12 ASP C . 51343 1 44 . 1 . 1 12 12 ASP CA C 13 52.625 0.000 . 1 . . . . . 12 ASP CA . 51343 1 45 . 1 . 1 12 12 ASP CB C 13 40.810 0.000 . 1 . . . . . 12 ASP CB . 51343 1 46 . 1 . 1 12 12 ASP N N 15 121.975 0.000 . 1 . . . . . 12 ASP N . 51343 1 47 . 1 . 1 13 13 PRO C C 13 176.754 0.000 . 1 . . . . . 13 PRO C . 51343 1 48 . 1 . 1 13 13 PRO CA C 13 63.063 0.000 . 1 . . . . . 13 PRO CA . 51343 1 49 . 1 . 1 13 13 PRO CB C 13 31.968 0.000 . 1 . . . . . 13 PRO CB . 51343 1 50 . 1 . 1 14 14 ILE H H 1 8.086 0.000 . 1 . . . . . 14 ILE H . 51343 1 51 . 1 . 1 14 14 ILE C C 13 174.666 0.000 . 1 . . . . . 14 ILE C . 51343 1 52 . 1 . 1 14 14 ILE CA C 13 58.765 0.000 . 1 . . . . . 14 ILE CA . 51343 1 53 . 1 . 1 14 14 ILE CB C 13 38.452 0.000 . 1 . . . . . 14 ILE CB . 51343 1 54 . 1 . 1 14 14 ILE N N 15 122.253 0.000 . 1 . . . . . 14 ILE N . 51343 1 55 . 1 . 1 15 15 PRO C C 13 176.803 0.000 . 1 . . . . . 15 PRO C . 51343 1 56 . 1 . 1 15 15 PRO CA C 13 63.129 0.000 . 1 . . . . . 15 PRO CA . 51343 1 57 . 1 . 1 15 15 PRO CB C 13 32.062 0.000 . 1 . . . . . 15 PRO CB . 51343 1 58 . 1 . 1 16 16 VAL H H 1 8.037 0.000 . 1 . . . . . 16 VAL H . 51343 1 59 . 1 . 1 16 16 VAL C C 13 175.992 0.000 . 1 . . . . . 16 VAL C . 51343 1 60 . 1 . 1 16 16 VAL CA C 13 62.274 0.000 . 1 . . . . . 16 VAL CA . 51343 1 61 . 1 . 1 16 16 VAL CB C 13 32.852 0.000 . 1 . . . . . 16 VAL CB . 51343 1 62 . 1 . 1 16 16 VAL N N 15 119.732 0.000 . 1 . . . . . 16 VAL N . 51343 1 63 . 1 . 1 17 17 SER H H 1 8.096 0.000 . 1 . . . . . 17 SER H . 51343 1 64 . 1 . 1 17 17 SER C C 13 173.877 0.000 . 1 . . . . . 17 SER C . 51343 1 65 . 1 . 1 17 17 SER CA C 13 57.910 0.000 . 1 . . . . . 17 SER CA . 51343 1 66 . 1 . 1 17 17 SER CB C 13 63.896 0.000 . 1 . . . . . 17 SER CB . 51343 1 67 . 1 . 1 17 17 SER N N 15 118.243 0.000 . 1 . . . . . 17 SER N . 51343 1 68 . 1 . 1 18 18 PHE H H 1 8.188 0.000 . 1 . . . . . 18 PHE H . 51343 1 69 . 1 . 1 18 18 PHE C C 13 175.083 0.000 . 1 . . . . . 18 PHE C . 51343 1 70 . 1 . 1 18 18 PHE CA C 13 57.598 0.000 . 1 . . . . . 18 PHE CA . 51343 1 71 . 1 . 1 18 18 PHE CB C 13 39.827 0.000 . 1 . . . . . 18 PHE CB . 51343 1 72 . 1 . 1 18 18 PHE N N 15 122.389 0.000 . 1 . . . . . 18 PHE N . 51343 1 73 . 1 . 1 19 19 SER H H 1 8.126 0.000 . 1 . . . . . 19 SER H . 51343 1 74 . 1 . 1 19 19 SER C C 13 172.357 0.000 . 1 . . . . . 19 SER C . 51343 1 75 . 1 . 1 19 19 SER CA C 13 55.915 0.000 . 1 . . . . . 19 SER CA . 51343 1 76 . 1 . 1 19 19 SER CB C 13 63.503 0.000 . 1 . . . . . 19 SER CB . 51343 1 77 . 1 . 1 19 19 SER N N 15 118.998 0.000 . 1 . . . . . 19 SER N . 51343 1 78 . 1 . 1 20 20 PRO C C 13 176.803 0.000 . 1 . . . . . 20 PRO C . 51343 1 79 . 1 . 1 20 20 PRO CA C 13 63.173 0.000 . 1 . . . . . 20 PRO CA . 51343 1 80 . 1 . 1 20 20 PRO CB C 13 32.062 0.000 . 1 . . . . . 20 PRO CB . 51343 1 81 . 1 . 1 21 21 VAL H H 1 8.011 0.000 . 1 . . . . . 21 VAL H . 51343 1 82 . 1 . 1 21 21 VAL C C 13 175.796 0.000 . 1 . . . . . 21 VAL C . 51343 1 83 . 1 . 1 21 21 VAL CA C 13 62.252 0.000 . 1 . . . . . 21 VAL CA . 51343 1 84 . 1 . 1 21 21 VAL CB C 13 32.852 0.000 . 1 . . . . . 21 VAL CB . 51343 1 85 . 1 . 1 21 21 VAL N N 15 118.973 0.000 . 1 . . . . . 21 VAL N . 51343 1 86 . 1 . 1 22 22 ASP H H 1 8.280 0.000 . 1 . . . . . 22 ASP H . 51343 1 87 . 1 . 1 22 22 ASP C C 13 176.680 0.000 . 1 . . . . . 22 ASP C . 51343 1 88 . 1 . 1 22 22 ASP CA C 13 54.226 0.000 . 1 . . . . . 22 ASP CA . 51343 1 89 . 1 . 1 22 22 ASP CB C 13 41.399 0.000 . 1 . . . . . 22 ASP CB . 51343 1 90 . 1 . 1 22 22 ASP N N 15 123.701 0.000 . 1 . . . . . 22 ASP N . 51343 1 91 . 1 . 1 23 23 THR H H 1 8.106 0.000 . 1 . . . . . 23 THR H . 51343 1 92 . 1 . 1 23 23 THR C C 13 174.690 0.000 . 1 . . . . . 23 THR C . 51343 1 93 . 1 . 1 23 23 THR CA C 13 62.232 0.000 . 1 . . . . . 23 THR CA . 51343 1 94 . 1 . 1 23 23 THR CB C 13 69.496 0.000 . 1 . . . . . 23 THR CB . 51343 1 95 . 1 . 1 23 23 THR N N 15 114.680 0.000 . 1 . . . . . 23 THR N . 51343 1 96 . 1 . 1 24 24 ASN H H 1 8.444 0.000 . 1 . . . . . 24 ASN H . 51343 1 97 . 1 . 1 24 24 ASN C C 13 175.427 0.000 . 1 . . . . . 24 ASN C . 51343 1 98 . 1 . 1 24 24 ASN CA C 13 53.678 0.000 . 1 . . . . . 24 ASN CA . 51343 1 99 . 1 . 1 24 24 ASN CB C 13 38.943 0.000 . 1 . . . . . 24 ASN CB . 51343 1 100 . 1 . 1 24 24 ASN N N 15 120.786 0.000 . 1 . . . . . 24 ASN N . 51343 1 101 . 1 . 1 25 25 SER H H 1 8.189 0.000 . 1 . . . . . 25 SER H . 51343 1 102 . 1 . 1 25 25 SER C C 13 174.932 0.000 . 1 . . . . . 25 SER C . 51343 1 103 . 1 . 1 25 25 SER CA C 13 58.652 0.000 . 1 . . . . . 25 SER CA . 51343 1 104 . 1 . 1 25 25 SER CB C 13 63.798 0.000 . 1 . . . . . 25 SER CB . 51343 1 105 . 1 . 1 25 25 SER N N 15 115.948 0.000 . 1 . . . . . 25 SER N . 51343 1 106 . 1 . 1 26 26 THR H H 1 8.160 0.000 . 1 . . . . . 26 THR H . 51343 1 107 . 1 . 1 26 26 THR C C 13 174.698 0.000 . 1 . . . . . 26 THR C . 51343 1 108 . 1 . 1 26 26 THR CA C 13 61.875 0.000 . 1 . . . . . 26 THR CA . 51343 1 109 . 1 . 1 26 26 THR CB C 13 69.594 0.000 . 1 . . . . . 26 THR CB . 51343 1 110 . 1 . 1 26 26 THR N N 15 115.214 0.000 . 1 . . . . . 26 THR N . 51343 1 111 . 1 . 1 27 27 SER H H 1 8.232 0.000 . 1 . . . . . 27 SER H . 51343 1 112 . 1 . 1 27 27 SER C C 13 174.838 0.000 . 1 . . . . . 27 SER C . 51343 1 113 . 1 . 1 27 27 SER CA C 13 58.568 0.000 . 1 . . . . . 27 SER CA . 51343 1 114 . 1 . 1 27 27 SER CB C 13 63.896 0.000 . 1 . . . . . 27 SER CB . 51343 1 115 . 1 . 1 27 27 SER N N 15 117.714 0.000 . 1 . . . . . 27 SER N . 51343 1 116 . 1 . 1 28 28 GLY H H 1 8.263 0.000 . 1 . . . . . 28 GLY H . 51343 1 117 . 1 . 1 28 28 GLY C C 13 173.520 0.000 . 1 . . . . . 28 GLY C . 51343 1 118 . 1 . 1 28 28 GLY CA C 13 45.020 0.000 . 1 . . . . . 28 GLY CA . 51343 1 119 . 1 . 1 28 28 GLY N N 15 110.726 0.000 . 1 . . . . . 28 GLY N . 51343 1 120 . 1 . 1 29 29 ASP H H 1 8.131 0.000 . 1 . . . . . 29 ASP H . 51343 1 121 . 1 . 1 29 29 ASP C C 13 174.641 0.000 . 1 . . . . . 29 ASP C . 51343 1 122 . 1 . 1 29 29 ASP CA C 13 52.713 0.000 . 1 . . . . . 29 ASP CA . 51343 1 123 . 1 . 1 29 29 ASP CB C 13 40.810 0.000 . 1 . . . . . 29 ASP CB . 51343 1 124 . 1 . 1 29 29 ASP N N 15 122.020 0.000 . 1 . . . . . 29 ASP N . 51343 1 125 . 1 . 1 30 30 PRO C C 13 177.073 0.000 . 1 . . . . . 30 PRO C . 51343 1 126 . 1 . 1 30 30 PRO CA C 13 63.261 0.000 . 1 . . . . . 30 PRO CA . 51343 1 127 . 1 . 1 31 31 VAL H H 1 8.136 0.000 . 1 . . . . . 31 VAL H . 51343 1 128 . 1 . 1 31 31 VAL C C 13 176.213 0.000 . 1 . . . . . 31 VAL C . 51343 1 129 . 1 . 1 31 31 VAL CA C 13 62.647 0.000 . 1 . . . . . 31 VAL CA . 51343 1 130 . 1 . 1 31 31 VAL CB C 13 32.361 0.000 . 1 . . . . . 31 VAL CB . 51343 1 131 . 1 . 1 31 31 VAL N N 15 120.003 0.000 . 1 . . . . . 31 VAL N . 51343 1 132 . 1 . 1 32 32 GLU H H 1 8.299 0.000 . 1 . . . . . 32 GLU H . 51343 1 133 . 1 . 1 32 32 GLU C C 13 176.109 0.000 . 1 . . . . . 32 GLU C . 51343 1 134 . 1 . 1 32 32 GLU CA C 13 56.573 0.000 . 1 . . . . . 32 GLU CA . 51343 1 135 . 1 . 1 32 32 GLU CB C 13 30.396 0.000 . 1 . . . . . 32 GLU CB . 51343 1 136 . 1 . 1 32 32 GLU N N 15 124.093 0.000 . 1 . . . . . 32 GLU N . 51343 1 137 . 1 . 1 33 33 LYS H H 1 8.266 0.000 . 1 . . . . . 33 LYS H . 51343 1 138 . 1 . 1 33 33 LYS C C 13 176.293 0.000 . 1 . . . . . 33 LYS C . 51343 1 139 . 1 . 1 33 33 LYS CA C 13 56.157 0.000 . 1 . . . . . 33 LYS CA . 51343 1 140 . 1 . 1 33 33 LYS CB C 13 32.852 0.000 . 1 . . . . . 33 LYS CB . 51343 1 141 . 1 . 1 33 33 LYS N N 15 123.357 0.000 . 1 . . . . . 33 LYS N . 51343 1 142 . 1 . 1 34 34 LYS H H 1 8.311 0.000 . 1 . . . . . 34 LYS H . 51343 1 143 . 1 . 1 34 34 LYS C C 13 176.105 0.000 . 1 . . . . . 34 LYS C . 51343 1 144 . 1 . 1 34 34 LYS CA C 13 56.246 0.000 . 1 . . . . . 34 LYS CA . 51343 1 145 . 1 . 1 34 34 LYS CB C 13 32.951 0.000 . 1 . . . . . 34 LYS CB . 51343 1 146 . 1 . 1 34 34 LYS N N 15 123.256 0.000 . 1 . . . . . 34 LYS N . 51343 1 147 . 1 . 1 35 35 ASP H H 1 8.350 0.000 . 1 . . . . . 35 ASP H . 51343 1 148 . 1 . 1 35 35 ASP C C 13 176.105 0.000 . 1 . . . . . 35 ASP C . 51343 1 149 . 1 . 1 35 35 ASP CA C 13 54.380 0.000 . 1 . . . . . 35 ASP CA . 51343 1 150 . 1 . 1 35 35 ASP CB C 13 41.399 0.000 . 1 . . . . . 35 ASP CB . 51343 1 151 . 1 . 1 35 35 ASP N N 15 121.614 0.000 . 1 . . . . . 35 ASP N . 51343 1 152 . 1 . 1 36 36 GLU H H 1 8.312 0.000 . 1 . . . . . 36 GLU H . 51343 1 153 . 1 . 1 36 36 GLU C C 13 176.483 0.000 . 1 . . . . . 36 GLU C . 51343 1 154 . 1 . 1 36 36 GLU CA C 13 56.266 0.000 . 1 . . . . . 36 GLU CA . 51343 1 155 . 1 . 1 36 36 GLU CB C 13 30.593 0.000 . 1 . . . . . 36 GLU CB . 51343 1 156 . 1 . 1 36 36 GLU N N 15 121.883 0.000 . 1 . . . . . 36 GLU N . 51343 1 157 . 1 . 1 37 37 THR H H 1 8.392 0.000 . 1 . . . . . 37 THR H . 51343 1 158 . 1 . 1 37 37 THR C C 13 177.097 0.000 . 1 . . . . . 37 THR C . 51343 1 159 . 1 . 1 37 37 THR CA C 13 61.112 0.000 . 1 . . . . . 37 THR CA . 51343 1 160 . 1 . 1 37 37 THR N N 15 118.445 0.000 . 1 . . . . . 37 THR N . 51343 1 161 . 1 . 1 38 38 PRO C C 13 174.174 0.000 . 1 . . . . . 38 PRO C . 51343 1 162 . 1 . 1 38 38 PRO CA C 13 58.568 0.000 . 1 . . . . . 38 PRO CA . 51343 1 163 . 1 . 1 40 40 GLY H H 1 8.524 0.000 . 1 . . . . . 40 GLY H . 51343 1 164 . 1 . 1 40 40 GLY C C 13 175.286 0.000 . 1 . . . . . 40 GLY C . 51343 1 165 . 1 . 1 40 40 GLY N N 15 107.369 0.000 . 1 . . . . . 40 GLY N . 51343 1 166 . 1 . 1 41 41 VAL H H 1 7.869 0.000 . 1 . . . . . 41 VAL H . 51343 1 167 . 1 . 1 41 41 VAL C C 13 176.888 0.000 . 1 . . . . . 41 VAL C . 51343 1 168 . 1 . 1 41 41 VAL N N 15 119.406 0.000 . 1 . . . . . 41 VAL N . 51343 1 169 . 1 . 1 42 42 SER H H 1 8.027 0.000 . 1 . . . . . 42 SER H . 51343 1 170 . 1 . 1 42 42 SER C C 13 176.406 0.000 . 1 . . . . . 42 SER C . 51343 1 171 . 1 . 1 42 42 SER N N 15 116.312 0.000 . 1 . . . . . 42 SER N . 51343 1 172 . 1 . 1 43 43 VAL H H 1 7.975 0.000 . 1 . . . . . 43 VAL H . 51343 1 173 . 1 . 1 43 43 VAL C C 13 176.975 0.000 . 1 . . . . . 43 VAL C . 51343 1 174 . 1 . 1 43 43 VAL CA C 13 66.413 0.000 . 1 . . . . . 43 VAL CA . 51343 1 175 . 1 . 1 43 43 VAL N N 15 121.007 0.000 . 1 . . . . . 43 VAL N . 51343 1 176 . 1 . 1 44 44 ALA H H 1 7.954 0.000 . 1 . . . . . 44 ALA H . 51343 1 177 . 1 . 1 44 44 ALA C C 13 179.112 0.000 . 1 . . . . . 44 ALA C . 51343 1 178 . 1 . 1 44 44 ALA CA C 13 56.002 0.000 . 1 . . . . . 44 ALA CA . 51343 1 179 . 1 . 1 44 44 ALA N N 15 121.648 0.000 . 1 . . . . . 44 ALA N . 51343 1 180 . 1 . 1 45 45 VAL H H 1 8.421 0.000 . 1 . . . . . 45 VAL H . 51343 1 181 . 1 . 1 45 45 VAL C C 13 178.080 0.000 . 1 . . . . . 45 VAL C . 51343 1 182 . 1 . 1 45 45 VAL CA C 13 66.983 0.000 . 1 . . . . . 45 VAL CA . 51343 1 183 . 1 . 1 45 45 VAL N N 15 116.017 0.000 . 1 . . . . . 45 VAL N . 51343 1 184 . 1 . 1 46 46 GLY H H 1 8.452 0.000 . 1 . . . . . 46 GLY H . 51343 1 185 . 1 . 1 46 46 GLY C C 13 175.280 0.000 . 1 . . . . . 46 GLY C . 51343 1 186 . 1 . 1 46 46 GLY CA C 13 48.085 0.000 . 1 . . . . . 46 GLY CA . 51343 1 187 . 1 . 1 46 46 GLY N N 15 107.026 0.000 . 1 . . . . . 46 GLY N . 51343 1 188 . 1 . 1 47 47 LEU H H 1 8.735 0.000 . 1 . . . . . 47 LEU H . 51343 1 189 . 1 . 1 47 47 LEU C C 13 178.424 0.000 . 1 . . . . . 47 LEU C . 51343 1 190 . 1 . 1 47 47 LEU CA C 13 58.302 0.000 . 1 . . . . . 47 LEU CA . 51343 1 191 . 1 . 1 47 47 LEU N N 15 120.810 0.000 . 1 . . . . . 47 LEU N . 51343 1 192 . 1 . 1 48 48 ALA H H 1 8.238 0.000 . 1 . . . . . 48 ALA H . 51343 1 193 . 1 . 1 48 48 ALA C C 13 179.780 0.000 . 1 . . . . . 48 ALA C . 51343 1 194 . 1 . 1 48 48 ALA CA C 13 55.826 0.000 . 1 . . . . . 48 ALA CA . 51343 1 195 . 1 . 1 48 48 ALA N N 15 121.586 0.000 . 1 . . . . . 48 ALA N . 51343 1 196 . 1 . 1 49 49 VAL H H 1 8.714 0.000 . 1 . . . . . 49 VAL H . 51343 1 197 . 1 . 1 49 49 VAL C C 13 178.054 0.000 . 1 . . . . . 49 VAL C . 51343 1 198 . 1 . 1 49 49 VAL CA C 13 67.528 0.000 . 1 . . . . . 49 VAL CA . 51343 1 199 . 1 . 1 49 49 VAL N N 15 118.229 0.000 . 1 . . . . . 49 VAL N . 51343 1 200 . 1 . 1 50 50 PHE H H 1 8.617 0.000 . 1 . . . . . 50 PHE H . 51343 1 201 . 1 . 1 50 50 PHE C C 13 177.183 0.000 . 1 . . . . . 50 PHE C . 51343 1 202 . 1 . 1 50 50 PHE CA C 13 62.274 0.000 . 1 . . . . . 50 PHE CA . 51343 1 203 . 1 . 1 50 50 PHE N N 15 119.169 0.000 . 1 . . . . . 50 PHE N . 51343 1 204 . 1 . 1 51 51 ALA H H 1 8.994 0.000 . 1 . . . . . 51 ALA H . 51343 1 205 . 1 . 1 51 51 ALA C C 13 179.329 0.000 . 1 . . . . . 51 ALA C . 51343 1 206 . 1 . 1 51 51 ALA CA C 13 56.062 0.000 . 1 . . . . . 51 ALA CA . 51343 1 207 . 1 . 1 51 51 ALA N N 15 120.855 0.000 . 1 . . . . . 51 ALA N . 51343 1 208 . 1 . 1 52 52 CYS H H 1 8.209 0.000 . 1 . . . . . 52 CYS H . 51343 1 209 . 1 . 1 52 52 CYS C C 13 177.736 0.000 . 1 . . . . . 52 CYS C . 51343 1 210 . 1 . 1 52 52 CYS CA C 13 64.550 0.000 . 1 . . . . . 52 CYS CA . 51343 1 211 . 1 . 1 52 52 CYS N N 15 115.168 0.000 . 1 . . . . . 52 CYS N . 51343 1 212 . 1 . 1 53 53 LEU H H 1 8.507 0.000 . 1 . . . . . 53 LEU H . 51343 1 213 . 1 . 1 53 53 LEU C C 13 178.940 0.000 . 1 . . . . . 53 LEU C . 51343 1 214 . 1 . 1 53 53 LEU CA C 13 58.341 0.000 . 1 . . . . . 53 LEU CA . 51343 1 215 . 1 . 1 53 53 LEU N N 15 121.887 0.000 . 1 . . . . . 53 LEU N . 51343 1 216 . 1 . 1 54 54 PHE H H 1 8.902 0.000 . 1 . . . . . 54 PHE H . 51343 1 217 . 1 . 1 54 54 PHE C C 13 176.673 0.000 . 1 . . . . . 54 PHE C . 51343 1 218 . 1 . 1 54 54 PHE CA C 13 61.353 0.000 . 1 . . . . . 54 PHE CA . 51343 1 219 . 1 . 1 54 54 PHE N N 15 121.666 0.000 . 1 . . . . . 54 PHE N . 51343 1 220 . 1 . 1 55 55 LEU H H 1 8.552 0.000 . 1 . . . . . 55 LEU H . 51343 1 221 . 1 . 1 55 55 LEU C C 13 178.301 0.000 . 1 . . . . . 55 LEU C . 51343 1 222 . 1 . 1 55 55 LEU CA C 13 58.173 0.000 . 1 . . . . . 55 LEU CA . 51343 1 223 . 1 . 1 55 55 LEU N N 15 118.114 0.000 . 1 . . . . . 55 LEU N . 51343 1 224 . 1 . 1 56 56 SER H H 1 8.109 0.000 . 1 . . . . . 56 SER H . 51343 1 225 . 1 . 1 56 56 SER C C 13 175.519 0.000 . 1 . . . . . 56 SER C . 51343 1 226 . 1 . 1 56 56 SER N N 15 113.048 0.000 . 1 . . . . . 56 SER N . 51343 1 227 . 1 . 1 57 57 THR H H 1 7.645 0.000 . 1 . . . . . 57 THR H . 51343 1 228 . 1 . 1 57 57 THR C C 13 175.830 0.000 . 1 . . . . . 57 THR C . 51343 1 229 . 1 . 1 57 57 THR N N 15 116.895 0.000 . 1 . . . . . 57 THR N . 51343 1 230 . 1 . 1 58 58 LEU H H 1 7.909 0.000 . 1 . . . . . 58 LEU H . 51343 1 231 . 1 . 1 58 58 LEU C C 13 178.095 0.000 . 1 . . . . . 58 LEU C . 51343 1 232 . 1 . 1 58 58 LEU CA C 13 58.173 0.000 . 1 . . . . . 58 LEU CA . 51343 1 233 . 1 . 1 58 58 LEU N N 15 120.815 0.000 . 1 . . . . . 58 LEU N . 51343 1 234 . 1 . 1 59 59 LEU H H 1 7.994 0.000 . 1 . . . . . 59 LEU H . 51343 1 235 . 1 . 1 59 59 LEU C C 13 178.647 0.000 . 1 . . . . . 59 LEU C . 51343 1 236 . 1 . 1 59 59 LEU CA C 13 58.145 0.000 . 1 . . . . . 59 LEU CA . 51343 1 237 . 1 . 1 59 59 LEU N N 15 116.759 0.000 . 1 . . . . . 59 LEU N . 51343 1 238 . 1 . 1 60 60 LEU H H 1 7.762 0.000 . 1 . . . . . 60 LEU H . 51343 1 239 . 1 . 1 60 60 LEU C C 13 179.298 0.000 . 1 . . . . . 60 LEU C . 51343 1 240 . 1 . 1 60 60 LEU CA C 13 58.341 0.000 . 1 . . . . . 60 LEU CA . 51343 1 241 . 1 . 1 60 60 LEU N N 15 118.837 0.000 . 1 . . . . . 60 LEU N . 51343 1 242 . 1 . 1 61 61 VAL H H 1 8.016 0.000 . 1 . . . . . 61 VAL H . 51343 1 243 . 1 . 1 61 61 VAL CA C 13 65.673 0.000 . 1 . . . . . 61 VAL CA . 51343 1 244 . 1 . 1 61 61 VAL N N 15 116.863 0.000 . 1 . . . . . 61 VAL N . 51343 1 245 . 1 . 1 62 62 LEU C C 13 178.105 0.000 . 1 . . . . . 62 LEU C . 51343 1 246 . 1 . 1 62 62 LEU CA C 13 57.034 0.000 . 1 . . . . . 62 LEU CA . 51343 1 247 . 1 . 1 63 63 ASN H H 1 7.927 0.000 . 1 . . . . . 63 ASN H . 51343 1 248 . 1 . 1 63 63 ASN C C 13 176.173 0.000 . 1 . . . . . 63 ASN C . 51343 1 249 . 1 . 1 63 63 ASN CA C 13 55.165 0.000 . 1 . . . . . 63 ASN CA . 51343 1 250 . 1 . 1 63 63 ASN N N 15 116.708 0.000 . 1 . . . . . 63 ASN N . 51343 1 251 . 1 . 1 64 64 LYS H H 1 7.884 0.000 . 1 . . . . . 64 LYS H . 51343 1 252 . 1 . 1 64 64 LYS C C 13 177.059 0.000 . 1 . . . . . 64 LYS C . 51343 1 253 . 1 . 1 64 64 LYS CA C 13 57.033 0.000 . 1 . . . . . 64 LYS CA . 51343 1 254 . 1 . 1 64 64 LYS N N 15 119.315 0.000 . 1 . . . . . 64 LYS N . 51343 1 255 . 1 . 1 65 65 ALA H H 1 8.064 0.000 . 1 . . . . . 65 ALA H . 51343 1 256 . 1 . 1 65 65 ALA C C 13 178.256 0.000 . 1 . . . . . 65 ALA C . 51343 1 257 . 1 . 1 65 65 ALA CA C 13 53.218 0.000 . 1 . . . . . 65 ALA CA . 51343 1 258 . 1 . 1 65 65 ALA N N 15 122.506 0.000 . 1 . . . . . 65 ALA N . 51343 1 259 . 1 . 1 66 66 GLY H H 1 8.115 0.000 . 1 . . . . . 66 GLY H . 51343 1 260 . 1 . 1 66 66 GLY C C 13 174.002 0.000 . 1 . . . . . 66 GLY C . 51343 1 261 . 1 . 1 66 66 GLY CA C 13 45.531 0.000 . 1 . . . . . 66 GLY CA . 51343 1 262 . 1 . 1 66 66 GLY N N 15 106.473 0.000 . 1 . . . . . 66 GLY N . 51343 1 263 . 1 . 1 67 67 ARG H H 1 7.923 0.000 . 1 . . . . . 67 ARG H . 51343 1 264 . 1 . 1 67 67 ARG C C 13 176.238 0.000 . 1 . . . . . 67 ARG C . 51343 1 265 . 1 . 1 67 67 ARG CA C 13 56.090 0.000 . 1 . . . . . 67 ARG CA . 51343 1 266 . 1 . 1 67 67 ARG CB C 13 30.789 0.000 . 1 . . . . . 67 ARG CB . 51343 1 267 . 1 . 1 67 67 ARG N N 15 120.124 0.000 . 1 . . . . . 67 ARG N . 51343 1 268 . 1 . 1 69 69 ASN H H 1 8.420 0.000 . 1 . . . . . 69 ASN H . 51343 1 269 . 1 . 1 69 69 ASN C C 13 174.042 0.000 . 1 . . . . . 69 ASN C . 51343 1 270 . 1 . 1 69 69 ASN CA C 13 53.626 0.000 . 1 . . . . . 69 ASN CA . 51343 1 271 . 1 . 1 69 69 ASN CB C 13 39.062 0.000 . 1 . . . . . 69 ASN CB . 51343 1 272 . 1 . 1 69 69 ASN N N 15 120.140 0.000 . 1 . . . . . 69 ASN N . 51343 1 273 . 1 . 1 70 70 LYS H H 1 7.804 0.000 . 1 . . . . . 70 LYS H . 51343 1 274 . 1 . 1 70 70 LYS C C 13 180.922 0.000 . 1 . . . . . 70 LYS C . 51343 1 275 . 1 . 1 70 70 LYS CA C 13 57.910 0.000 . 1 . . . . . 70 LYS CA . 51343 1 276 . 1 . 1 70 70 LYS CB C 13 33.737 0.000 . 1 . . . . . 70 LYS CB . 51343 1 277 . 1 . 1 70 70 LYS N N 15 125.931 0.000 . 1 . . . . . 70 LYS N . 51343 1 stop_ save_