data_51327 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51327 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignments for the N-terminal SH3 domain of Drk ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-13 _Entry.Accession_date 2022-02-13 _Entry.Last_release_date 2022-02-14 _Entry.Original_release_date 2022-02-14 _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 Yuki Toyama . . . 0000-0003-0457-678X 51327 2 Robert Harkness . W. . 0000-0003-2095-9860 51327 3 Lewis Kay . E. . . 51327 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 51327 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 342 51327 '15N chemical shifts' 114 51327 '1H chemical shifts' 114 51327 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 . . 2022-04-22 . original BMRB . 51327 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51327 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1073/pnas.2203172119 _Citation.Full_citation . _Citation.Title ; Structural basis of protein substrate processing by human mitochondrial high-temperature requirement A2 protease ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Nat. Acad. Sci., U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences (PNAS)' _Citation.Journal_volume 119 _Citation.Journal_issue 17 _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 e2203172119 _Citation.Page_last e2203172119 _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 Yuki Toyama . . . . 51327 1 2 Robert Harkness . W. . . 51327 1 3 Lewis Kay . E. . . 51327 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'conformational selection' 51327 1 'ligand binding thermodynamics' 51327 1 'methyl transverse relaxation optimized NMR spectroscopy' 51327 1 'mitochondrial proteostasis' 51327 1 'protein-protein interaction' 51327 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51327 _Assembly.ID 1 _Assembly.Name 'drkN SH3' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 6900 _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 'drkN SH3 folded state' 1 $entity_1 . . yes native yes no . . . 51327 1 2 'drkN SH3 unfolded state' 1 $entity_1 . . yes native yes no . . . 51327 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 25501 . . 'solution NMR' . . . 51327 1 yes BMRB 5925 . . 'solution NMR' . . . 51327 1 yes PDB 2A36 . . 'solution NMR' . . . 51327 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51327 _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 ; GMEAIAKHDFSATADDELSF RKTQILKILNMEDDSNWYRA ELDGKEGLIPSNYIEMKNHD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The first Glycine residue (G-1) is from the TEV-cleavage site. The sequence numbering starts from the second Methionine (M1). ; _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 60 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q08012 . . . . . . . . . . . . . . . . 51327 1 stop_ 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 0 GLY . 51327 1 2 1 MET . 51327 1 3 2 GLU . 51327 1 4 3 ALA . 51327 1 5 4 ILE . 51327 1 6 5 ALA . 51327 1 7 6 LYS . 51327 1 8 7 HIS . 51327 1 9 8 ASP . 51327 1 10 9 PHE . 51327 1 11 10 SER . 51327 1 12 11 ALA . 51327 1 13 12 THR . 51327 1 14 13 ALA . 51327 1 15 14 ASP . 51327 1 16 15 ASP . 51327 1 17 16 GLU . 51327 1 18 17 LEU . 51327 1 19 18 SER . 51327 1 20 19 PHE . 51327 1 21 20 ARG . 51327 1 22 21 LYS . 51327 1 23 22 THR . 51327 1 24 23 GLN . 51327 1 25 24 ILE . 51327 1 26 25 LEU . 51327 1 27 26 LYS . 51327 1 28 27 ILE . 51327 1 29 28 LEU . 51327 1 30 29 ASN . 51327 1 31 30 MET . 51327 1 32 31 GLU . 51327 1 33 32 ASP . 51327 1 34 33 ASP . 51327 1 35 34 SER . 51327 1 36 35 ASN . 51327 1 37 36 TRP . 51327 1 38 37 TYR . 51327 1 39 38 ARG . 51327 1 40 39 ALA . 51327 1 41 40 GLU . 51327 1 42 41 LEU . 51327 1 43 42 ASP . 51327 1 44 43 GLY . 51327 1 45 44 LYS . 51327 1 46 45 GLU . 51327 1 47 46 GLY . 51327 1 48 47 LEU . 51327 1 49 48 ILE . 51327 1 50 49 PRO . 51327 1 51 50 SER . 51327 1 52 51 ASN . 51327 1 53 52 TYR . 51327 1 54 53 ILE . 51327 1 55 54 GLU . 51327 1 56 55 MET . 51327 1 57 56 LYS . 51327 1 58 57 ASN . 51327 1 59 58 HIS . 51327 1 60 59 ASP . 51327 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 51327 1 . MET 2 2 51327 1 . GLU 3 3 51327 1 . ALA 4 4 51327 1 . ILE 5 5 51327 1 . ALA 6 6 51327 1 . LYS 7 7 51327 1 . HIS 8 8 51327 1 . ASP 9 9 51327 1 . PHE 10 10 51327 1 . SER 11 11 51327 1 . ALA 12 12 51327 1 . THR 13 13 51327 1 . ALA 14 14 51327 1 . ASP 15 15 51327 1 . ASP 16 16 51327 1 . GLU 17 17 51327 1 . LEU 18 18 51327 1 . SER 19 19 51327 1 . PHE 20 20 51327 1 . ARG 21 21 51327 1 . LYS 22 22 51327 1 . THR 23 23 51327 1 . GLN 24 24 51327 1 . ILE 25 25 51327 1 . LEU 26 26 51327 1 . LYS 27 27 51327 1 . ILE 28 28 51327 1 . LEU 29 29 51327 1 . ASN 30 30 51327 1 . MET 31 31 51327 1 . GLU 32 32 51327 1 . ASP 33 33 51327 1 . ASP 34 34 51327 1 . SER 35 35 51327 1 . ASN 36 36 51327 1 . TRP 37 37 51327 1 . TYR 38 38 51327 1 . ARG 39 39 51327 1 . ALA 40 40 51327 1 . GLU 41 41 51327 1 . LEU 42 42 51327 1 . ASP 43 43 51327 1 . GLY 44 44 51327 1 . LYS 45 45 51327 1 . GLU 46 46 51327 1 . GLY 47 47 51327 1 . LEU 48 48 51327 1 . ILE 49 49 51327 1 . PRO 50 50 51327 1 . SER 51 51 51327 1 . ASN 52 52 51327 1 . TYR 53 53 51327 1 . ILE 54 54 51327 1 . GLU 55 55 51327 1 . MET 56 56 51327 1 . LYS 57 57 51327 1 . ASN 58 58 51327 1 . HIS 59 59 51327 1 . ASP 60 60 51327 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 51327 _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 . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . drk . 51327 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 51327 _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 . . pET-28 . . . 51327 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51327 _Sample.ID 1 _Sample.Name 'drkN SH3' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '97% H2O/3% 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 'drkN SH3' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 51327 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51327 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51327 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51327 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 51327 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'General condition' _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 7.4 . pH 51327 1 pressure 1 . atm 51327 1 temperature 283 . K 51327 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51327 _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 . 51327 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51327 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51327 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51327 _Software.ID 3 _Software.Type . _Software.Name SMILE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51327 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51327 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51327 4 'data analysis' . 51327 4 'peak picking' . 51327 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 51327 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD' _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 51327 _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 HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51327 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51327 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51327 1 4 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51327 1 5 '3D HNN' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51327 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 51327 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift reference' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51327 1 H 1 water protons . . . . ppm 4.916201 internal direct 1 . . . . . 51327 1 N 15 water protons . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51327 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 51327 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Folded state' _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 HNCO' . . . 51327 1 3 '3D HNCACB' . . . 51327 1 4 '3D CBCA(CO)NH' . . . 51327 1 5 '3D HNN' . . . 51327 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 . . 51327 1 2 $software_2 . . 51327 1 3 $software_3 . . 51327 1 4 $software_4 . . 51327 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 2 2 MET C C 13 175.457 . . . . . . . . 1 M C . 51327 1 2 . 1 . 1 2 2 MET CA C 13 55.391 . . . . . . . . 1 M CA . 51327 1 3 . 1 . 1 2 2 MET CB C 13 33.943 . . . . . . . . 1 M CB . 51327 1 4 . 1 . 1 3 3 GLU H H 1 8.724 . . . . . . . . 2 E NH . 51327 1 5 . 1 . 1 3 3 GLU C C 13 174.242 . . . . . . . . 2 E C . 51327 1 6 . 1 . 1 3 3 GLU CA C 13 55.184 . . . . . . . . 2 E CA . 51327 1 7 . 1 . 1 3 3 GLU CB C 13 34.019 . . . . . . . . 2 E CB . 51327 1 8 . 1 . 1 3 3 GLU N N 15 123.199 . . . . . . . . 2 E N . 51327 1 9 . 1 . 1 4 4 ALA H H 1 8.991 . . . . . . . . 3 A NH . 51327 1 10 . 1 . 1 4 4 ALA C C 13 174.432 . . . . . . . . 3 A C . 51327 1 11 . 1 . 1 4 4 ALA CA C 13 50.386 . . . . . . . . 3 A CA . 51327 1 12 . 1 . 1 4 4 ALA CB C 13 24.926 . . . . . . . . 3 A CB . 51327 1 13 . 1 . 1 4 4 ALA N N 15 122.545 . . . . . . . . 3 A N . 51327 1 14 . 1 . 1 5 5 ILE H H 1 8.848 . . . . . . . . 4 I NH . 51327 1 15 . 1 . 1 5 5 ILE C C 13 176.26 . . . . . . . . 4 I C . 51327 1 16 . 1 . 1 5 5 ILE CA C 13 59.207 . . . . . . . . 4 I CA . 51327 1 17 . 1 . 1 5 5 ILE CB C 13 40.775 . . . . . . . . 4 I CB . 51327 1 18 . 1 . 1 5 5 ILE N N 15 119.243 . . . . . . . . 4 I N . 51327 1 19 . 1 . 1 6 6 ALA H H 1 8.799 . . . . . . . . 5 A NH . 51327 1 20 . 1 . 1 6 6 ALA C C 13 179.026 . . . . . . . . 5 A C . 51327 1 21 . 1 . 1 6 6 ALA CA C 13 52.922 . . . . . . . . 5 A CA . 51327 1 22 . 1 . 1 6 6 ALA CB C 13 21.432 . . . . . . . . 5 A CB . 51327 1 23 . 1 . 1 6 6 ALA N N 15 128.266 . . . . . . . . 5 A N . 51327 1 24 . 1 . 1 7 7 LYS H H 1 9.462 . . . . . . . . 6 K NH . 51327 1 25 . 1 . 1 7 7 LYS C C 13 174.38 . . . . . . . . 6 K C . 51327 1 26 . 1 . 1 7 7 LYS CA C 13 56.65 . . . . . . . . 6 K CA . 51327 1 27 . 1 . 1 7 7 LYS CB C 13 33.247 . . . . . . . . 6 K CB . 51327 1 28 . 1 . 1 7 7 LYS N N 15 126.384 . . . . . . . . 6 K N . 51327 1 29 . 1 . 1 8 8 HIS H H 1 7.431 . . . . . . . . 7 H NH . 51327 1 30 . 1 . 1 8 8 HIS C C 13 173.13 . . . . . . . . 7 H C . 51327 1 31 . 1 . 1 8 8 HIS CA C 13 53.592 . . . . . . . . 7 H CA . 51327 1 32 . 1 . 1 8 8 HIS CB C 13 35.136 . . . . . . . . 7 H CB . 51327 1 33 . 1 . 1 8 8 HIS N N 15 113.837 . . . . . . . . 7 H N . 51327 1 34 . 1 . 1 9 9 ASP H H 1 8.619 . . . . . . . . 8 D NH . 51327 1 35 . 1 . 1 9 9 ASP C C 13 175.703 . . . . . . . . 8 D C . 51327 1 36 . 1 . 1 9 9 ASP CA C 13 54.897 . . . . . . . . 8 D CA . 51327 1 37 . 1 . 1 9 9 ASP CB C 13 41.713 . . . . . . . . 8 D CB . 51327 1 38 . 1 . 1 9 9 ASP N N 15 118.986 . . . . . . . . 8 D N . 51327 1 39 . 1 . 1 10 10 PHE H H 1 8.579 . . . . . . . . 9 F NH . 51327 1 40 . 1 . 1 10 10 PHE C C 13 173.708 . . . . . . . . 9 F C . 51327 1 41 . 1 . 1 10 10 PHE CA C 13 57.231 . . . . . . . . 9 F CA . 51327 1 42 . 1 . 1 10 10 PHE CB C 13 42.799 . . . . . . . . 9 F CB . 51327 1 43 . 1 . 1 10 10 PHE N N 15 121.229 . . . . . . . . 9 F N . 51327 1 44 . 1 . 1 11 11 SER H H 1 7.699 . . . . . . . . 10 S NH . 51327 1 45 . 1 . 1 11 11 SER C C 13 171.562 . . . . . . . . 10 S C . 51327 1 46 . 1 . 1 11 11 SER CA C 13 55.553 . . . . . . . . 10 S CA . 51327 1 47 . 1 . 1 11 11 SER CB C 13 63.433 . . . . . . . . 10 S CB . 51327 1 48 . 1 . 1 11 11 SER N N 15 123.701 . . . . . . . . 10 S N . 51327 1 49 . 1 . 1 12 12 ALA H H 1 8.334 . . . . . . . . 11 A NH . 51327 1 50 . 1 . 1 12 12 ALA C C 13 178.558 . . . . . . . . 11 A C . 51327 1 51 . 1 . 1 12 12 ALA CA C 13 52.886 . . . . . . . . 11 A CA . 51327 1 52 . 1 . 1 12 12 ALA CB C 13 20.846 . . . . . . . . 11 A CB . 51327 1 53 . 1 . 1 12 12 ALA N N 15 127.569 . . . . . . . . 11 A N . 51327 1 54 . 1 . 1 13 13 THR H H 1 9.172 . . . . . . . . 12 T NH . 51327 1 55 . 1 . 1 13 13 THR C C 13 173.433 . . . . . . . . 12 T C . 51327 1 56 . 1 . 1 13 13 THR CA C 13 61.871 . . . . . . . . 12 T CA . 51327 1 57 . 1 . 1 13 13 THR CB C 13 70.126 . . . . . . . . 12 T CB . 51327 1 58 . 1 . 1 13 13 THR N N 15 114.016 . . . . . . . . 12 T N . 51327 1 59 . 1 . 1 14 14 ALA H H 1 7.545 . . . . . . . . 13 A NH . 51327 1 60 . 1 . 1 14 14 ALA C C 13 178.266 . . . . . . . . 13 A C . 51327 1 61 . 1 . 1 14 14 ALA CA C 13 50.746 . . . . . . . . 13 A CA . 51327 1 62 . 1 . 1 14 14 ALA CB C 13 22.291 . . . . . . . . 13 A CB . 51327 1 63 . 1 . 1 14 14 ALA N N 15 124.195 . . . . . . . . 13 A N . 51327 1 64 . 1 . 1 15 15 ASP H H 1 8.692 . . . . . . . . 14 D NH . 51327 1 65 . 1 . 1 15 15 ASP C C 13 176.122 . . . . . . . . 14 D C . 51327 1 66 . 1 . 1 15 15 ASP CA C 13 56.656 . . . . . . . . 14 D CA . 51327 1 67 . 1 . 1 15 15 ASP CB C 13 40.608 . . . . . . . . 14 D CB . 51327 1 68 . 1 . 1 15 15 ASP N N 15 119.221 . . . . . . . . 14 D N . 51327 1 69 . 1 . 1 16 16 ASP H H 1 8.271 . . . . . . . . 15 D NH . 51327 1 70 . 1 . 1 16 16 ASP C C 13 176.245 . . . . . . . . 15 D C . 51327 1 71 . 1 . 1 16 16 ASP CA C 13 53.219 . . . . . . . . 15 D CA . 51327 1 72 . 1 . 1 16 16 ASP CB C 13 40.002 . . . . . . . . 15 D CB . 51327 1 73 . 1 . 1 16 16 ASP N N 15 114.725 . . . . . . . . 15 D N . 51327 1 74 . 1 . 1 17 17 GLU H H 1 7.431 . . . . . . . . 16 E NH . 51327 1 75 . 1 . 1 17 17 GLU C C 13 175.201 . . . . . . . . 16 E C . 51327 1 76 . 1 . 1 17 17 GLU CA C 13 55.223 . . . . . . . . 16 E CA . 51327 1 77 . 1 . 1 17 17 GLU CB C 13 32.924 . . . . . . . . 16 E CB . 51327 1 78 . 1 . 1 17 17 GLU N N 15 119.493 . . . . . . . . 16 E N . 51327 1 79 . 1 . 1 18 18 LEU H H 1 8.622 . . . . . . . . 17 L NH . 51327 1 80 . 1 . 1 18 18 LEU C C 13 174.298 . . . . . . . . 17 L C . 51327 1 81 . 1 . 1 18 18 LEU CA C 13 53.516 . . . . . . . . 17 L CA . 51327 1 82 . 1 . 1 18 18 LEU CB C 13 45.483 . . . . . . . . 17 L CB . 51327 1 83 . 1 . 1 18 18 LEU N N 15 125.203 . . . . . . . . 17 L N . 51327 1 84 . 1 . 1 19 19 SER H H 1 7.943 . . . . . . . . 18 S NH . 51327 1 85 . 1 . 1 19 19 SER C C 13 173.802 . . . . . . . . 18 S C . 51327 1 86 . 1 . 1 19 19 SER CA C 13 59.003 . . . . . . . . 18 S CA . 51327 1 87 . 1 . 1 19 19 SER CB C 13 64.583 . . . . . . . . 18 S CB . 51327 1 88 . 1 . 1 19 19 SER N N 15 117.983 . . . . . . . . 18 S N . 51327 1 89 . 1 . 1 20 20 PHE H H 1 8.695 . . . . . . . . 19 F NH . 51327 1 90 . 1 . 1 20 20 PHE C C 13 173.896 . . . . . . . . 19 F C . 51327 1 91 . 1 . 1 20 20 PHE CA C 13 56.906 . . . . . . . . 19 F CA . 51327 1 92 . 1 . 1 20 20 PHE CB C 13 40.702 . . . . . . . . 19 F CB . 51327 1 93 . 1 . 1 20 20 PHE N N 15 114.535 . . . . . . . . 19 F N . 51327 1 94 . 1 . 1 21 21 ARG H H 1 9.48 . . . . . . . . 20 R NH . 51327 1 95 . 1 . 1 21 21 ARG C C 13 175.871 . . . . . . . . 20 R C . 51327 1 96 . 1 . 1 21 21 ARG CA C 13 53.128 . . . . . . . . 20 R CA . 51327 1 97 . 1 . 1 21 21 ARG CB C 13 33.021 . . . . . . . . 20 R CB . 51327 1 98 . 1 . 1 21 21 ARG N N 15 119.144 . . . . . . . . 20 R N . 51327 1 99 . 1 . 1 22 22 LYS H H 1 9.277 . . . . . . . . 21 K NH . 51327 1 100 . 1 . 1 22 22 LYS C C 13 177.403 . . . . . . . . 21 K C . 51327 1 101 . 1 . 1 22 22 LYS CA C 13 58.155 . . . . . . . . 21 K CA . 51327 1 102 . 1 . 1 22 22 LYS CB C 13 33.261 . . . . . . . . 21 K CB . 51327 1 103 . 1 . 1 22 22 LYS N N 15 120.441 . . . . . . . . 21 K N . 51327 1 104 . 1 . 1 23 23 THR H H 1 8.843 . . . . . . . . 22 T NH . 51327 1 105 . 1 . 1 23 23 THR C C 13 173.46 . . . . . . . . 22 T C . 51327 1 106 . 1 . 1 23 23 THR CA C 13 66.519 . . . . . . . . 22 T CA . 51327 1 107 . 1 . 1 23 23 THR CB C 13 69.384 . . . . . . . . 22 T CB . 51327 1 108 . 1 . 1 23 23 THR N N 15 117.259 . . . . . . . . 22 T N . 51327 1 109 . 1 . 1 24 24 GLN H H 1 8.208 . . . . . . . . 23 Q NH . 51327 1 110 . 1 . 1 24 24 GLN C C 13 174.157 . . . . . . . . 23 Q C . 51327 1 111 . 1 . 1 24 24 GLN CA C 13 59.042 . . . . . . . . 23 Q CA . 51327 1 112 . 1 . 1 24 24 GLN CB C 13 30.407 . . . . . . . . 23 Q CB . 51327 1 113 . 1 . 1 24 24 GLN N N 15 120.762 . . . . . . . . 23 Q N . 51327 1 114 . 1 . 1 25 25 ILE H H 1 8.249 . . . . . . . . 24 I NH . 51327 1 115 . 1 . 1 25 25 ILE C C 13 175.799 . . . . . . . . 24 I C . 51327 1 116 . 1 . 1 25 25 ILE CA C 13 59.66 . . . . . . . . 24 I CA . 51327 1 117 . 1 . 1 25 25 ILE CB C 13 37.813 . . . . . . . . 24 I CB . 51327 1 118 . 1 . 1 25 25 ILE N N 15 120.327 . . . . . . . . 24 I N . 51327 1 119 . 1 . 1 26 26 LEU H H 1 9.132 . . . . . . . . 25 L NH . 51327 1 120 . 1 . 1 26 26 LEU C C 13 175.543 . . . . . . . . 25 L C . 51327 1 121 . 1 . 1 26 26 LEU CA C 13 53.807 . . . . . . . . 25 L CA . 51327 1 122 . 1 . 1 26 26 LEU CB C 13 44.485 . . . . . . . . 25 L CB . 51327 1 123 . 1 . 1 26 26 LEU N N 15 128.198 . . . . . . . . 25 L N . 51327 1 124 . 1 . 1 27 27 LYS H H 1 8.267 . . . . . . . . 26 K NH . 51327 1 125 . 1 . 1 27 27 LYS C C 13 175.897 . . . . . . . . 26 K C . 51327 1 126 . 1 . 1 27 27 LYS CA C 13 55.649 . . . . . . . . 26 K CA . 51327 1 127 . 1 . 1 27 27 LYS CB C 13 32.781 . . . . . . . . 26 K CB . 51327 1 128 . 1 . 1 27 27 LYS N N 15 121.787 . . . . . . . . 26 K N . 51327 1 129 . 1 . 1 28 28 ILE H H 1 8.497 . . . . . . . . 27 I NH . 51327 1 130 . 1 . 1 28 28 ILE C C 13 175.451 . . . . . . . . 27 I C . 51327 1 131 . 1 . 1 28 28 ILE CA C 13 59.111 . . . . . . . . 27 I CA . 51327 1 132 . 1 . 1 28 28 ILE CB C 13 35.265 . . . . . . . . 27 I CB . 51327 1 133 . 1 . 1 28 28 ILE N N 15 124.212 . . . . . . . . 27 I N . 51327 1 134 . 1 . 1 29 29 LEU H H 1 9.229 . . . . . . . . 28 L NH . 51327 1 135 . 1 . 1 29 29 LEU C C 13 177.513 . . . . . . . . 28 L C . 51327 1 136 . 1 . 1 29 29 LEU CA C 13 55.429 . . . . . . . . 28 L CA . 51327 1 137 . 1 . 1 29 29 LEU CB C 13 42.609 . . . . . . . . 28 L CB . 51327 1 138 . 1 . 1 29 29 LEU N N 15 128.201 . . . . . . . . 28 L N . 51327 1 139 . 1 . 1 30 30 ASN H H 1 7.646 . . . . . . . . 29 N NH . 51327 1 140 . 1 . 1 30 30 ASN C C 13 173.552 . . . . . . . . 29 N C . 51327 1 141 . 1 . 1 30 30 ASN CA C 13 54.116 . . . . . . . . 29 N CA . 51327 1 142 . 1 . 1 30 30 ASN CB C 13 41.288 . . . . . . . . 29 N CB . 51327 1 143 . 1 . 1 30 30 ASN N N 15 114.168 . . . . . . . . 29 N N . 51327 1 144 . 1 . 1 31 31 MET H H 1 8.912 . . . . . . . . 30 M NH . 51327 1 145 . 1 . 1 31 31 MET C C 13 174.588 . . . . . . . . 30 M C . 51327 1 146 . 1 . 1 31 31 MET CA C 13 55.006 . . . . . . . . 30 M CA . 51327 1 147 . 1 . 1 31 31 MET CB C 13 32.967 . . . . . . . . 30 M CB . 51327 1 148 . 1 . 1 31 31 MET N N 15 123.624 . . . . . . . . 30 M N . 51327 1 149 . 1 . 1 32 32 GLU H H 1 8.121 . . . . . . . . 31 E NH . 51327 1 150 . 1 . 1 32 32 GLU C C 13 176.825 . . . . . . . . 31 E C . 51327 1 151 . 1 . 1 32 32 GLU CA C 13 56.503 . . . . . . . . 31 E CA . 51327 1 152 . 1 . 1 32 32 GLU CB C 13 31.314 . . . . . . . . 31 E CB . 51327 1 153 . 1 . 1 32 32 GLU N N 15 121.181 . . . . . . . . 31 E N . 51327 1 154 . 1 . 1 33 33 ASP H H 1 8.473 . . . . . . . . 32 D NH . 51327 1 155 . 1 . 1 33 33 ASP C C 13 176.481 . . . . . . . . 32 D C . 51327 1 156 . 1 . 1 33 33 ASP CA C 13 56.543 . . . . . . . . 32 D CA . 51327 1 157 . 1 . 1 33 33 ASP CB C 13 40.713 . . . . . . . . 32 D CB . 51327 1 158 . 1 . 1 33 33 ASP N N 15 121.452 . . . . . . . . 32 D N . 51327 1 159 . 1 . 1 34 34 ASP H H 1 8.305 . . . . . . . . 33 D NH . 51327 1 160 . 1 . 1 34 34 ASP C C 13 175.417 . . . . . . . . 33 D C . 51327 1 161 . 1 . 1 34 34 ASP CA C 13 54.077 . . . . . . . . 33 D CA . 51327 1 162 . 1 . 1 34 34 ASP CB C 13 42.264 . . . . . . . . 33 D CB . 51327 1 163 . 1 . 1 34 34 ASP N N 15 119.071 . . . . . . . . 33 D N . 51327 1 164 . 1 . 1 35 35 SER H H 1 8.272 . . . . . . . . 34 S NH . 51327 1 165 . 1 . 1 35 35 SER C C 13 175.121 . . . . . . . . 34 S C . 51327 1 166 . 1 . 1 35 35 SER CA C 13 59.347 . . . . . . . . 34 S CA . 51327 1 167 . 1 . 1 35 35 SER CB C 13 63.958 . . . . . . . . 34 S CB . 51327 1 168 . 1 . 1 35 35 SER N N 15 116.34 . . . . . . . . 34 S N . 51327 1 169 . 1 . 1 36 36 ASN H H 1 8.979 . . . . . . . . 35 N NH . 51327 1 170 . 1 . 1 36 36 ASN C C 13 174.727 . . . . . . . . 35 N C . 51327 1 171 . 1 . 1 36 36 ASN CA C 13 54.078 . . . . . . . . 35 N CA . 51327 1 172 . 1 . 1 36 36 ASN CB C 13 39.645 . . . . . . . . 35 N CB . 51327 1 173 . 1 . 1 36 36 ASN N N 15 119.528 . . . . . . . . 35 N N . 51327 1 174 . 1 . 1 37 37 TRP H H 1 7.991 . . . . . . . . 36 W NH . 51327 1 175 . 1 . 1 37 37 TRP C C 13 174.935 . . . . . . . . 36 W C . 51327 1 176 . 1 . 1 37 37 TRP CA C 13 55.963 . . . . . . . . 36 W CA . 51327 1 177 . 1 . 1 37 37 TRP CB C 13 31.921 . . . . . . . . 36 W CB . 51327 1 178 . 1 . 1 37 37 TRP N N 15 121.676 . . . . . . . . 36 W N . 51327 1 179 . 1 . 1 38 38 TYR H H 1 8.975 . . . . . . . . 37 Y NH . 51327 1 180 . 1 . 1 38 38 TYR C C 13 175.367 . . . . . . . . 37 Y C . 51327 1 181 . 1 . 1 38 38 TYR CA C 13 52.664 . . . . . . . . 37 Y CA . 51327 1 182 . 1 . 1 38 38 TYR CB C 13 39.495 . . . . . . . . 37 Y CB . 51327 1 183 . 1 . 1 38 38 TYR N N 15 120.838 . . . . . . . . 37 Y N . 51327 1 184 . 1 . 1 39 39 ARG H H 1 8.756 . . . . . . . . 38 R NH . 51327 1 185 . 1 . 1 39 39 ARG C C 13 175.228 . . . . . . . . 38 R C . 51327 1 186 . 1 . 1 39 39 ARG CA C 13 56.443 . . . . . . . . 38 R CA . 51327 1 187 . 1 . 1 39 39 ARG CB C 13 31.44 . . . . . . . . 38 R CB . 51327 1 188 . 1 . 1 39 39 ARG N N 15 121.362 . . . . . . . . 38 R N . 51327 1 189 . 1 . 1 40 40 ALA H H 1 9.578 . . . . . . . . 39 A NH . 51327 1 190 . 1 . 1 40 40 ALA C C 13 173.264 . . . . . . . . 39 A C . 51327 1 191 . 1 . 1 40 40 ALA CA C 13 50.817 . . . . . . . . 39 A CA . 51327 1 192 . 1 . 1 40 40 ALA CB C 13 26.149 . . . . . . . . 39 A CB . 51327 1 193 . 1 . 1 40 40 ALA N N 15 131.444 . . . . . . . . 39 A N . 51327 1 194 . 1 . 1 41 41 GLU H H 1 8.973 . . . . . . . . 40 E NH . 51327 1 195 . 1 . 1 41 41 GLU C C 13 174.673 . . . . . . . . 40 E C . 51327 1 196 . 1 . 1 41 41 GLU CA C 13 54.523 . . . . . . . . 40 E CA . 51327 1 197 . 1 . 1 41 41 GLU CB C 13 34.009 . . . . . . . . 40 E CB . 51327 1 198 . 1 . 1 41 41 GLU N N 15 118.612 . . . . . . . . 40 E N . 51327 1 199 . 1 . 1 42 42 LEU H H 1 8.957 . . . . . . . . 41 L NH . 51327 1 200 . 1 . 1 42 42 LEU C C 13 175.996 . . . . . . . . 41 L C . 51327 1 201 . 1 . 1 42 42 LEU CA C 13 54.907 . . . . . . . . 41 L CA . 51327 1 202 . 1 . 1 42 42 LEU CB C 13 45.914 . . . . . . . . 41 L CB . 51327 1 203 . 1 . 1 42 42 LEU N N 15 125.597 . . . . . . . . 41 L N . 51327 1 204 . 1 . 1 43 43 ASP H H 1 9.759 . . . . . . . . 42 D NH . 51327 1 205 . 1 . 1 43 43 ASP C C 13 175.739 . . . . . . . . 42 D C . 51327 1 206 . 1 . 1 43 43 ASP CA C 13 55.532 . . . . . . . . 42 D CA . 51327 1 207 . 1 . 1 43 43 ASP CB C 13 39.826 . . . . . . . . 42 D CB . 51327 1 208 . 1 . 1 43 43 ASP N N 15 129.997 . . . . . . . . 42 D N . 51327 1 209 . 1 . 1 44 44 GLY H H 1 9.278 . . . . . . . . 43 G NH . 51327 1 210 . 1 . 1 44 44 GLY C C 13 173.849 . . . . . . . . 43 G C . 51327 1 211 . 1 . 1 44 44 GLY CA C 13 45.446 . . . . . . . . 43 G CA . 51327 1 212 . 1 . 1 44 44 GLY N N 15 104.943 . . . . . . . . 43 G N . 51327 1 213 . 1 . 1 45 45 LYS H H 1 7.934 . . . . . . . . 44 K NH . 51327 1 214 . 1 . 1 45 45 LYS C C 13 173.974 . . . . . . . . 44 K C . 51327 1 215 . 1 . 1 45 45 LYS CA C 13 54.851 . . . . . . . . 44 K CA . 51327 1 216 . 1 . 1 45 45 LYS CB C 13 34.676 . . . . . . . . 44 K CB . 51327 1 217 . 1 . 1 45 45 LYS N N 15 122.673 . . . . . . . . 44 K N . 51327 1 218 . 1 . 1 46 46 GLU H H 1 8.55 . . . . . . . . 45 E NH . 51327 1 219 . 1 . 1 46 46 GLU C C 13 177.061 . . . . . . . . 45 E C . 51327 1 220 . 1 . 1 46 46 GLU CA C 13 53.732 . . . . . . . . 45 E CA . 51327 1 221 . 1 . 1 46 46 GLU CB C 13 33.724 . . . . . . . . 45 E CB . 51327 1 222 . 1 . 1 46 46 GLU N N 15 120.436 . . . . . . . . 45 E N . 51327 1 223 . 1 . 1 47 47 GLY H H 1 8.87 . . . . . . . . 46 G NH . 51327 1 224 . 1 . 1 47 47 GLY C C 13 170.693 . . . . . . . . 46 G C . 51327 1 225 . 1 . 1 47 47 GLY CA C 13 45.553 . . . . . . . . 46 G CA . 51327 1 226 . 1 . 1 47 47 GLY N N 15 107.86 . . . . . . . . 46 G N . 51327 1 227 . 1 . 1 48 48 LEU H H 1 9.3 . . . . . . . . 47 L NH . 51327 1 228 . 1 . 1 48 48 LEU C C 13 177.652 . . . . . . . . 47 L C . 51327 1 229 . 1 . 1 48 48 LEU CA C 13 54.686 . . . . . . . . 47 L CA . 51327 1 230 . 1 . 1 48 48 LEU CB C 13 44.528 . . . . . . . . 47 L CB . 51327 1 231 . 1 . 1 48 48 LEU N N 15 120.408 . . . . . . . . 47 L N . 51327 1 232 . 1 . 1 49 49 ILE H H 1 9.426 . . . . . . . . 48 I NH . 51327 1 233 . 1 . 1 49 49 ILE N N 15 112.596 . . . . . . . . 48 I N . 51327 1 234 . 1 . 1 50 50 PRO C C 13 178.898 . . . . . . . . 49 P C . 51327 1 235 . 1 . 1 50 50 PRO CA C 13 60.759 . . . . . . . . 49 P CA . 51327 1 236 . 1 . 1 50 50 PRO CB C 13 30.12 . . . . . . . . 49 P CB . 51327 1 237 . 1 . 1 51 51 SER H H 1 7.856 . . . . . . . . 50 S NH . 51327 1 238 . 1 . 1 51 51 SER C C 13 175.204 . . . . . . . . 50 S C . 51327 1 239 . 1 . 1 51 51 SER CA C 13 60.356 . . . . . . . . 50 S CA . 51327 1 240 . 1 . 1 51 51 SER CB C 13 62.339 . . . . . . . . 50 S CB . 51327 1 241 . 1 . 1 51 51 SER N N 15 120.235 . . . . . . . . 50 S N . 51327 1 242 . 1 . 1 52 52 ASN H H 1 8.404 . . . . . . . . 51 N NH . 51327 1 243 . 1 . 1 52 52 ASN C C 13 175.944 . . . . . . . . 51 N C . 51327 1 244 . 1 . 1 52 52 ASN CA C 13 53.633 . . . . . . . . 51 N CA . 51327 1 245 . 1 . 1 52 52 ASN CB C 13 36.405 . . . . . . . . 51 N CB . 51327 1 246 . 1 . 1 52 52 ASN N N 15 115.447 . . . . . . . . 51 N N . 51327 1 247 . 1 . 1 53 53 TYR H H 1 7.771 . . . . . . . . 52 Y NH . 51327 1 248 . 1 . 1 53 53 TYR C C 13 174.849 . . . . . . . . 52 Y C . 51327 1 249 . 1 . 1 53 53 TYR CA C 13 58.226 . . . . . . . . 52 Y CA . 51327 1 250 . 1 . 1 53 53 TYR CB C 13 38.903 . . . . . . . . 52 Y CB . 51327 1 251 . 1 . 1 53 53 TYR N N 15 119.341 . . . . . . . . 52 Y N . 51327 1 252 . 1 . 1 54 54 ILE H H 1 7.239 . . . . . . . . 53 I NH . 51327 1 253 . 1 . 1 54 54 ILE C C 13 173.801 . . . . . . . . 53 I C . 51327 1 254 . 1 . 1 54 54 ILE CA C 13 58.467 . . . . . . . . 53 I CA . 51327 1 255 . 1 . 1 54 54 ILE CB C 13 41.997 . . . . . . . . 53 I CB . 51327 1 256 . 1 . 1 54 54 ILE N N 15 110.843 . . . . . . . . 53 I N . 51327 1 257 . 1 . 1 55 55 GLU H H 1 8.734 . . . . . . . . 54 E NH . 51327 1 258 . 1 . 1 55 55 GLU C C 13 175.716 . . . . . . . . 54 E C . 51327 1 259 . 1 . 1 55 55 GLU CA C 13 54.356 . . . . . . . . 54 E CA . 51327 1 260 . 1 . 1 55 55 GLU CB C 13 32.879 . . . . . . . . 54 E CB . 51327 1 261 . 1 . 1 55 55 GLU N N 15 120.352 . . . . . . . . 54 E N . 51327 1 262 . 1 . 1 56 56 MET H H 1 9.067 . . . . . . . . 55 M NH . 51327 1 263 . 1 . 1 56 56 MET C C 13 176.758 . . . . . . . . 55 M C . 51327 1 264 . 1 . 1 56 56 MET CA C 13 55.055 . . . . . . . . 55 M CA . 51327 1 265 . 1 . 1 56 56 MET CB C 13 31.366 . . . . . . . . 55 M CB . 51327 1 266 . 1 . 1 56 56 MET N N 15 125.374 . . . . . . . . 55 M N . 51327 1 267 . 1 . 1 57 57 LYS H H 1 8.807 . . . . . . . . 56 K NH . 51327 1 268 . 1 . 1 57 57 LYS C C 13 175.885 . . . . . . . . 56 K C . 51327 1 269 . 1 . 1 57 57 LYS CA C 13 56.119 . . . . . . . . 56 K CA . 51327 1 270 . 1 . 1 57 57 LYS CB C 13 33.283 . . . . . . . . 56 K CB . 51327 1 271 . 1 . 1 57 57 LYS N N 15 124.23 . . . . . . . . 56 K N . 51327 1 272 . 1 . 1 58 58 ASN H H 1 8.675 . . . . . . . . 57 N NH . 51327 1 273 . 1 . 1 58 58 ASN C C 13 174.589 . . . . . . . . 57 N C . 51327 1 274 . 1 . 1 58 58 ASN CA C 13 53.215 . . . . . . . . 57 N CA . 51327 1 275 . 1 . 1 58 58 ASN CB C 13 39.25 . . . . . . . . 57 N CB . 51327 1 276 . 1 . 1 58 58 ASN N N 15 121.819 . . . . . . . . 57 N N . 51327 1 277 . 1 . 1 59 59 HIS H H 1 8.316 . . . . . . . . 58 H NH . 51327 1 278 . 1 . 1 59 59 HIS C C 13 173.861 . . . . . . . . 58 H C . 51327 1 279 . 1 . 1 59 59 HIS CA C 13 55.579 . . . . . . . . 58 H CA . 51327 1 280 . 1 . 1 59 59 HIS CB C 13 30.561 . . . . . . . . 58 H CB . 51327 1 281 . 1 . 1 59 59 HIS N N 15 119.845 . . . . . . . . 58 H N . 51327 1 282 . 1 . 1 60 60 ASP H H 1 8.271 . . . . . . . . 59 D NH . 51327 1 283 . 1 . 1 60 60 ASP CA C 13 56.214 . . . . . . . . 59 D CA . 51327 1 284 . 1 . 1 60 60 ASP CB C 13 41.879 . . . . . . . . 59 D CB . 51327 1 285 . 1 . 1 60 60 ASP N N 15 127.276 . . . . . . . . 59 D N . 51327 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51327 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Unfolded state' _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 HNCO' . . . 51327 2 3 '3D HNCACB' . . . 51327 2 4 '3D CBCA(CO)NH' . . . 51327 2 5 '3D HNN' . . . 51327 2 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 . . 51327 2 2 $software_2 . . 51327 2 3 $software_3 . . 51327 2 4 $software_4 . . 51327 2 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 . 2 . 1 2 2 MET C C 13 176.341 . . . . . . . . 1 M C . 51327 2 2 . 2 . 1 2 2 MET CA C 13 55.634 . . . . . . . . 1 M CA . 51327 2 3 . 2 . 1 2 2 MET CB C 13 32.613 . . . . . . . . 1 M CB . 51327 2 4 . 2 . 1 3 3 GLU H H 1 8.781 . . . . . . . . 2 E NH . 51327 2 5 . 2 . 1 3 3 GLU C C 13 176.158 . . . . . . . . 2 E C . 51327 2 6 . 2 . 1 3 3 GLU CA C 13 56.8 . . . . . . . . 2 E CA . 51327 2 7 . 2 . 1 3 3 GLU CB C 13 29.905 . . . . . . . . 2 E CB . 51327 2 8 . 2 . 1 3 3 GLU N N 15 122.712 . . . . . . . . 2 E N . 51327 2 9 . 2 . 1 4 4 ALA H H 1 8.419 . . . . . . . . 3 A NH . 51327 2 10 . 2 . 1 4 4 ALA C C 13 177.602 . . . . . . . . 3 A C . 51327 2 11 . 2 . 1 4 4 ALA CA C 13 52.395 . . . . . . . . 3 A CA . 51327 2 12 . 2 . 1 4 4 ALA CB C 13 19.105 . . . . . . . . 3 A CB . 51327 2 13 . 2 . 1 4 4 ALA N N 15 125.484 . . . . . . . . 3 A N . 51327 2 14 . 2 . 1 5 5 ILE H H 1 8.12 . . . . . . . . 4 I NH . 51327 2 15 . 2 . 1 5 5 ILE C C 13 176.028 . . . . . . . . 4 I C . 51327 2 16 . 2 . 1 5 5 ILE CA C 13 60.941 . . . . . . . . 4 I CA . 51327 2 17 . 2 . 1 5 5 ILE CB C 13 38.682 . . . . . . . . 4 I CB . 51327 2 18 . 2 . 1 5 5 ILE N N 15 120.646 . . . . . . . . 4 I N . 51327 2 19 . 2 . 1 6 6 ALA H H 1 8.428 . . . . . . . . 5 A NH . 51327 2 20 . 2 . 1 6 6 ALA C C 13 177.406 . . . . . . . . 5 A C . 51327 2 21 . 2 . 1 6 6 ALA CA C 13 52.313 . . . . . . . . 5 A CA . 51327 2 22 . 2 . 1 6 6 ALA CB C 13 19.217 . . . . . . . . 5 A CB . 51327 2 23 . 2 . 1 6 6 ALA N N 15 128.753 . . . . . . . . 5 A N . 51327 2 24 . 2 . 1 7 7 LYS H H 1 8.326 . . . . . . . . 6 K NH . 51327 2 25 . 2 . 1 7 7 LYS C C 13 176.258 . . . . . . . . 6 K C . 51327 2 26 . 2 . 1 7 7 LYS CA C 13 56.193 . . . . . . . . 6 K CA . 51327 2 27 . 2 . 1 7 7 LYS CB C 13 33.127 . . . . . . . . 6 K CB . 51327 2 28 . 2 . 1 7 7 LYS N N 15 121.243 . . . . . . . . 6 K N . 51327 2 29 . 2 . 1 8 8 HIS H H 1 8.333 . . . . . . . . 7 H NH . 51327 2 30 . 2 . 1 8 8 HIS C C 13 174.709 . . . . . . . . 7 H C . 51327 2 31 . 2 . 1 8 8 HIS CA C 13 55.972 . . . . . . . . 7 H CA . 51327 2 32 . 2 . 1 8 8 HIS CB C 13 31.001 . . . . . . . . 7 H CB . 51327 2 33 . 2 . 1 8 8 HIS N N 15 121.177 . . . . . . . . 7 H N . 51327 2 34 . 2 . 1 9 9 ASP H H 1 8.249 . . . . . . . . 8 D NH . 51327 2 35 . 2 . 1 9 9 ASP C C 13 175.933 . . . . . . . . 8 D C . 51327 2 36 . 2 . 1 9 9 ASP CA C 13 53.795 . . . . . . . . 8 D CA . 51327 2 37 . 2 . 1 9 9 ASP CB C 13 41.025 . . . . . . . . 8 D CB . 51327 2 38 . 2 . 1 9 9 ASP N N 15 121.961 . . . . . . . . 8 D N . 51327 2 39 . 2 . 1 10 10 PHE H H 1 8.364 . . . . . . . . 9 F NH . 51327 2 40 . 2 . 1 10 10 PHE C C 13 175.934 . . . . . . . . 9 F C . 51327 2 41 . 2 . 1 10 10 PHE CA C 13 58.107 . . . . . . . . 9 F CA . 51327 2 42 . 2 . 1 10 10 PHE CB C 13 39.226 . . . . . . . . 9 F CB . 51327 2 43 . 2 . 1 10 10 PHE N N 15 121.588 . . . . . . . . 9 F N . 51327 2 44 . 2 . 1 11 11 SER H H 1 8.309 . . . . . . . . 10 S NH . 51327 2 45 . 2 . 1 11 11 SER C C 13 174.187 . . . . . . . . 10 S C . 51327 2 46 . 2 . 1 11 11 SER CA C 13 58.59 . . . . . . . . 10 S CA . 51327 2 47 . 2 . 1 11 11 SER CB C 13 63.798 . . . . . . . . 10 S CB . 51327 2 48 . 2 . 1 11 11 SER N N 15 117.665 . . . . . . . . 10 S N . 51327 2 49 . 2 . 1 12 12 ALA H H 1 8.323 . . . . . . . . 11 A NH . 51327 2 50 . 2 . 1 12 12 ALA C C 13 177.985 . . . . . . . . 11 A C . 51327 2 51 . 2 . 1 12 12 ALA CA C 13 52.683 . . . . . . . . 11 A CA . 51327 2 52 . 2 . 1 12 12 ALA CB C 13 19.302 . . . . . . . . 11 A CB . 51327 2 53 . 2 . 1 12 12 ALA N N 15 126.324 . . . . . . . . 11 A N . 51327 2 54 . 2 . 1 13 13 THR H H 1 8.196 . . . . . . . . 12 T NH . 51327 2 55 . 2 . 1 13 13 THR C C 13 174.615 . . . . . . . . 12 T C . 51327 2 56 . 2 . 1 13 13 THR CA C 13 61.748 . . . . . . . . 12 T CA . 51327 2 57 . 2 . 1 13 13 THR CB C 13 69.994 . . . . . . . . 12 T CB . 51327 2 58 . 2 . 1 13 13 THR N N 15 113.15 . . . . . . . . 12 T N . 51327 2 59 . 2 . 1 14 14 ALA H H 1 8.393 . . . . . . . . 13 A NH . 51327 2 60 . 2 . 1 14 14 ALA C C 13 177.987 . . . . . . . . 13 A C . 51327 2 61 . 2 . 1 14 14 ALA CA C 13 52.959 . . . . . . . . 13 A CA . 51327 2 62 . 2 . 1 14 14 ALA CB C 13 19.172 . . . . . . . . 13 A CB . 51327 2 63 . 2 . 1 14 14 ALA N N 15 126.328 . . . . . . . . 13 A N . 51327 2 64 . 2 . 1 15 15 ASP H H 1 8.351 . . . . . . . . 14 D NH . 51327 2 65 . 2 . 1 15 15 ASP C C 13 176.68 . . . . . . . . 14 D C . 51327 2 66 . 2 . 1 15 15 ASP CA C 13 55.048 . . . . . . . . 14 D CA . 51327 2 67 . 2 . 1 15 15 ASP CB C 13 40.966 . . . . . . . . 14 D CB . 51327 2 68 . 2 . 1 15 15 ASP N N 15 119.604 . . . . . . . . 14 D N . 51327 2 69 . 2 . 1 16 16 ASP H H 1 8.279 . . . . . . . . 15 D NH . 51327 2 70 . 2 . 1 16 16 ASP C C 13 177.116 . . . . . . . . 15 D C . 51327 2 71 . 2 . 1 16 16 ASP CA C 13 54.978 . . . . . . . . 15 D CA . 51327 2 72 . 2 . 1 16 16 ASP CB C 13 40.933 . . . . . . . . 15 D CB . 51327 2 73 . 2 . 1 16 16 ASP N N 15 120.809 . . . . . . . . 15 D N . 51327 2 74 . 2 . 1 17 17 GLU H H 1 8.386 . . . . . . . . 16 E NH . 51327 2 75 . 2 . 1 17 17 GLU C C 13 177.659 . . . . . . . . 16 E C . 51327 2 76 . 2 . 1 17 17 GLU CA C 13 57.935 . . . . . . . . 16 E CA . 51327 2 77 . 2 . 1 17 17 GLU CB C 13 29.861 . . . . . . . . 16 E CB . 51327 2 78 . 2 . 1 17 17 GLU N N 15 121.264 . . . . . . . . 16 E N . 51327 2 79 . 2 . 1 18 18 LEU H H 1 8.165 . . . . . . . . 17 L NH . 51327 2 80 . 2 . 1 18 18 LEU C C 13 178.614 . . . . . . . . 17 L C . 51327 2 81 . 2 . 1 18 18 LEU CA C 13 56.515 . . . . . . . . 17 L CA . 51327 2 82 . 2 . 1 18 18 LEU CB C 13 41.639 . . . . . . . . 17 L CB . 51327 2 83 . 2 . 1 18 18 LEU N N 15 120.903 . . . . . . . . 17 L N . 51327 2 84 . 2 . 1 19 19 SER H H 1 8.143 . . . . . . . . 18 S NH . 51327 2 85 . 2 . 1 19 19 SER C C 13 175.518 . . . . . . . . 18 S C . 51327 2 86 . 2 . 1 19 19 SER CA C 13 59.996 . . . . . . . . 18 S CA . 51327 2 87 . 2 . 1 19 19 SER CB C 13 63.209 . . . . . . . . 18 S CB . 51327 2 88 . 2 . 1 19 19 SER N N 15 115.257 . . . . . . . . 18 S N . 51327 2 89 . 2 . 1 20 20 PHE H H 1 8.131 . . . . . . . . 19 F NH . 51327 2 90 . 2 . 1 20 20 PHE C C 13 176.731 . . . . . . . . 19 F C . 51327 2 91 . 2 . 1 20 20 PHE CA C 13 59.14 . . . . . . . . 19 F CA . 51327 2 92 . 2 . 1 20 20 PHE CB C 13 38.967 . . . . . . . . 19 F CB . 51327 2 93 . 2 . 1 20 20 PHE N N 15 121.923 . . . . . . . . 19 F N . 51327 2 94 . 2 . 1 21 21 ARG H H 1 8.162 . . . . . . . . 20 R NH . 51327 2 95 . 2 . 1 21 21 ARG C C 13 177.149 . . . . . . . . 20 R C . 51327 2 96 . 2 . 1 21 21 ARG CA C 13 57.223 . . . . . . . . 20 R CA . 51327 2 97 . 2 . 1 21 21 ARG CB C 13 30.388 . . . . . . . . 20 R CB . 51327 2 98 . 2 . 1 21 21 ARG N N 15 121.134 . . . . . . . . 20 R N . 51327 2 99 . 2 . 1 22 22 LYS H H 1 8.169 . . . . . . . . 21 K NH . 51327 2 100 . 2 . 1 22 22 LYS C C 13 177.497 . . . . . . . . 21 K C . 51327 2 101 . 2 . 1 22 22 LYS CA C 13 57.575 . . . . . . . . 21 K CA . 51327 2 102 . 2 . 1 22 22 LYS CB C 13 32.768 . . . . . . . . 21 K CB . 51327 2 103 . 2 . 1 22 22 LYS N N 15 120.851 . . . . . . . . 21 K N . 51327 2 104 . 2 . 1 23 23 THR H H 1 8.055 . . . . . . . . 22 T NH . 51327 2 105 . 2 . 1 23 23 THR C C 13 174.959 . . . . . . . . 22 T C . 51327 2 106 . 2 . 1 23 23 THR CA C 13 63.145 . . . . . . . . 22 T CA . 51327 2 107 . 2 . 1 23 23 THR CB C 13 69.544 . . . . . . . . 22 T CB . 51327 2 108 . 2 . 1 23 23 THR N N 15 114.261 . . . . . . . . 22 T N . 51327 2 109 . 2 . 1 24 24 GLN H H 1 8.188 . . . . . . . . 23 Q NH . 51327 2 110 . 2 . 1 24 24 GLN C C 13 176.272 . . . . . . . . 23 Q C . 51327 2 111 . 2 . 1 24 24 GLN CA C 13 56.279 . . . . . . . . 23 Q CA . 51327 2 112 . 2 . 1 24 24 GLN CB C 13 29.253 . . . . . . . . 23 Q CB . 51327 2 113 . 2 . 1 24 24 GLN N N 15 122.399 . . . . . . . . 23 Q N . 51327 2 114 . 2 . 1 25 25 ILE H H 1 8.116 . . . . . . . . 24 I NH . 51327 2 115 . 2 . 1 25 25 ILE C C 13 176.478 . . . . . . . . 24 I C . 51327 2 116 . 2 . 1 25 25 ILE CA C 13 61.892 . . . . . . . . 24 I CA . 51327 2 117 . 2 . 1 25 25 ILE CB C 13 38.375 . . . . . . . . 24 I CB . 51327 2 118 . 2 . 1 25 25 ILE N N 15 121.987 . . . . . . . . 24 I N . 51327 2 119 . 2 . 1 26 26 LEU H H 1 8.21 . . . . . . . . 25 L NH . 51327 2 120 . 2 . 1 26 26 LEU C C 13 177.268 . . . . . . . . 25 L C . 51327 2 121 . 2 . 1 26 26 LEU CA C 13 55.519 . . . . . . . . 25 L CA . 51327 2 122 . 2 . 1 26 26 LEU CB C 13 42.229 . . . . . . . . 25 L CB . 51327 2 123 . 2 . 1 26 26 LEU N N 15 125.266 . . . . . . . . 25 L N . 51327 2 124 . 2 . 1 27 27 LYS H H 1 8.181 . . . . . . . . 26 K NH . 51327 2 125 . 2 . 1 27 27 LYS C C 13 176.62 . . . . . . . . 26 K C . 51327 2 126 . 2 . 1 27 27 LYS CA C 13 56.704 . . . . . . . . 26 K CA . 51327 2 127 . 2 . 1 27 27 LYS CB C 13 32.934 . . . . . . . . 26 K CB . 51327 2 128 . 2 . 1 27 27 LYS N N 15 122.279 . . . . . . . . 26 K N . 51327 2 129 . 2 . 1 28 28 ILE H H 1 8.126 . . . . . . . . 27 I NH . 51327 2 130 . 2 . 1 28 28 ILE C C 13 176.48 . . . . . . . . 27 I C . 51327 2 131 . 2 . 1 28 28 ILE CA C 13 61.463 . . . . . . . . 27 I CA . 51327 2 132 . 2 . 1 28 28 ILE CB C 13 38.408 . . . . . . . . 27 I CB . 51327 2 133 . 2 . 1 28 28 ILE N N 15 122.591 . . . . . . . . 27 I N . 51327 2 134 . 2 . 1 29 29 LEU H H 1 8.328 . . . . . . . . 28 L NH . 51327 2 135 . 2 . 1 29 29 LEU C C 13 176.901 . . . . . . . . 28 L C . 51327 2 136 . 2 . 1 29 29 LEU CA C 13 55.343 . . . . . . . . 28 L CA . 51327 2 137 . 2 . 1 29 29 LEU CB C 13 42.361 . . . . . . . . 28 L CB . 51327 2 138 . 2 . 1 29 29 LEU N N 15 125.717 . . . . . . . . 28 L N . 51327 2 139 . 2 . 1 30 30 ASN H H 1 8.466 . . . . . . . . 29 N NH . 51327 2 140 . 2 . 1 30 30 ASN C C 13 175.285 . . . . . . . . 29 N C . 51327 2 141 . 2 . 1 30 30 ASN CA C 13 53.241 . . . . . . . . 29 N CA . 51327 2 142 . 2 . 1 30 30 ASN CB C 13 38.685 . . . . . . . . 29 N CB . 51327 2 143 . 2 . 1 30 30 ASN N N 15 119.238 . . . . . . . . 29 N N . 51327 2 144 . 2 . 1 31 31 MET H H 1 8.436 . . . . . . . . 30 M NH . 51327 2 145 . 2 . 1 31 31 MET C C 13 176.523 . . . . . . . . 30 M C . 51327 2 146 . 2 . 1 31 31 MET CA C 13 55.854 . . . . . . . . 30 M CA . 51327 2 147 . 2 . 1 31 31 MET CB C 13 32.401 . . . . . . . . 30 M CB . 51327 2 148 . 2 . 1 31 31 MET N N 15 120.938 . . . . . . . . 30 M N . 51327 2 149 . 2 . 1 32 32 GLU H H 1 8.474 . . . . . . . . 31 E NH . 51327 2 150 . 2 . 1 32 32 GLU C C 13 176.359 . . . . . . . . 31 E C . 51327 2 151 . 2 . 1 32 32 GLU CA C 13 56.916 . . . . . . . . 31 E CA . 51327 2 152 . 2 . 1 32 32 GLU CB C 13 30.007 . . . . . . . . 31 E CB . 51327 2 153 . 2 . 1 32 32 GLU N N 15 120.71 . . . . . . . . 31 E N . 51327 2 154 . 2 . 1 33 33 ASP H H 1 8.229 . . . . . . . . 32 D NH . 51327 2 155 . 2 . 1 33 33 ASP C C 13 176.111 . . . . . . . . 32 D C . 51327 2 156 . 2 . 1 33 33 ASP CA C 13 54.152 . . . . . . . . 32 D CA . 51327 2 157 . 2 . 1 33 33 ASP CB C 13 41.269 . . . . . . . . 32 D CB . 51327 2 158 . 2 . 1 33 33 ASP N N 15 120.686 . . . . . . . . 32 D N . 51327 2 159 . 2 . 1 34 34 ASP H H 1 8.282 . . . . . . . . 33 D NH . 51327 2 160 . 2 . 1 34 34 ASP C C 13 176.987 . . . . . . . . 33 D C . 51327 2 161 . 2 . 1 34 34 ASP CA C 13 54.366 . . . . . . . . 33 D CA . 51327 2 162 . 2 . 1 34 34 ASP CB C 13 40.932 . . . . . . . . 33 D CB . 51327 2 163 . 2 . 1 34 34 ASP N N 15 121.781 . . . . . . . . 33 D N . 51327 2 164 . 2 . 1 35 35 SER H H 1 8.415 . . . . . . . . 34 S NH . 51327 2 165 . 2 . 1 35 35 SER C C 13 175.053 . . . . . . . . 34 S C . 51327 2 166 . 2 . 1 35 35 SER CA C 13 59.69 . . . . . . . . 34 S CA . 51327 2 167 . 2 . 1 35 35 SER CB C 13 63.469 . . . . . . . . 34 S CB . 51327 2 168 . 2 . 1 35 35 SER N N 15 116.684 . . . . . . . . 34 S N . 51327 2 169 . 2 . 1 36 36 ASN H H 1 8.43 . . . . . . . . 35 N NH . 51327 2 170 . 2 . 1 36 36 ASN C C 13 175.417 . . . . . . . . 35 N C . 51327 2 171 . 2 . 1 36 36 ASN CA C 13 53.742 . . . . . . . . 35 N CA . 51327 2 172 . 2 . 1 36 36 ASN CB C 13 38.715 . . . . . . . . 35 N CB . 51327 2 173 . 2 . 1 36 36 ASN N N 15 119.947 . . . . . . . . 35 N N . 51327 2 174 . 2 . 1 37 37 TRP H H 1 7.9 . . . . . . . . 36 W NH . 51327 2 175 . 2 . 1 37 37 TRP C C 13 176.125 . . . . . . . . 36 W C . 51327 2 176 . 2 . 1 37 37 TRP CA C 13 57.703 . . . . . . . . 36 W CA . 51327 2 177 . 2 . 1 37 37 TRP CB C 13 29.374 . . . . . . . . 36 W CB . 51327 2 178 . 2 . 1 37 37 TRP N N 15 120.855 . . . . . . . . 36 W N . 51327 2 179 . 2 . 1 38 38 TYR H H 1 7.84 . . . . . . . . 37 Y NH . 51327 2 180 . 2 . 1 38 38 TYR C C 13 175.435 . . . . . . . . 37 Y C . 51327 2 181 . 2 . 1 38 38 TYR CA C 13 58.374 . . . . . . . . 37 Y CA . 51327 2 182 . 2 . 1 38 38 TYR CB C 13 38.342 . . . . . . . . 37 Y CB . 51327 2 183 . 2 . 1 38 38 TYR N N 15 121.161 . . . . . . . . 37 Y N . 51327 2 184 . 2 . 1 39 39 ARG H H 1 7.866 . . . . . . . . 38 R NH . 51327 2 185 . 2 . 1 39 39 ARG C C 13 175.727 . . . . . . . . 38 R C . 51327 2 186 . 2 . 1 39 39 ARG CA C 13 55.781 . . . . . . . . 38 R CA . 51327 2 187 . 2 . 1 39 39 ARG CB C 13 30.812 . . . . . . . . 38 R CB . 51327 2 188 . 2 . 1 39 39 ARG N N 15 123.273 . . . . . . . . 38 R N . 51327 2 189 . 2 . 1 40 40 ALA H H 1 8.217 . . . . . . . . 39 A NH . 51327 2 190 . 2 . 1 40 40 ALA C C 13 178.231 . . . . . . . . 39 A C . 51327 2 191 . 2 . 1 40 40 ALA CA C 13 53.092 . . . . . . . . 39 A CA . 51327 2 192 . 2 . 1 40 40 ALA CB C 13 19.035 . . . . . . . . 39 A CB . 51327 2 193 . 2 . 1 40 40 ALA N N 15 125.326 . . . . . . . . 39 A N . 51327 2 194 . 2 . 1 41 41 GLU H H 1 8.489 . . . . . . . . 40 E NH . 51327 2 195 . 2 . 1 41 41 GLU C C 13 176.954 . . . . . . . . 40 E C . 51327 2 196 . 2 . 1 41 41 GLU CA C 13 56.928 . . . . . . . . 40 E CA . 51327 2 197 . 2 . 1 41 41 GLU CB C 13 29.851 . . . . . . . . 40 E CB . 51327 2 198 . 2 . 1 41 41 GLU N N 15 119.411 . . . . . . . . 40 E N . 51327 2 199 . 2 . 1 42 42 LEU H H 1 8.163 . . . . . . . . 41 L NH . 51327 2 200 . 2 . 1 42 42 LEU C C 13 177.493 . . . . . . . . 41 L C . 51327 2 201 . 2 . 1 42 42 LEU CA C 13 55.375 . . . . . . . . 41 L CA . 51327 2 202 . 2 . 1 42 42 LEU CB C 13 42.186 . . . . . . . . 41 L CB . 51327 2 203 . 2 . 1 42 42 LEU N N 15 122.091 . . . . . . . . 41 L N . 51327 2 204 . 2 . 1 43 43 ASP H H 1 8.326 . . . . . . . . 42 D NH . 51327 2 205 . 2 . 1 43 43 ASP C C 13 177.035 . . . . . . . . 42 D C . 51327 2 206 . 2 . 1 43 43 ASP CA C 13 54.637 . . . . . . . . 42 D CA . 51327 2 207 . 2 . 1 43 43 ASP CB C 13 41.101 . . . . . . . . 42 D CB . 51327 2 208 . 2 . 1 43 43 ASP N N 15 120.57 . . . . . . . . 42 D N . 51327 2 209 . 2 . 1 44 44 GLY H H 1 8.409 . . . . . . . . 43 G NH . 51327 2 210 . 2 . 1 44 44 GLY C C 13 174.769 . . . . . . . . 43 G C . 51327 2 211 . 2 . 1 44 44 GLY CA C 13 45.704 . . . . . . . . 43 G CA . 51327 2 212 . 2 . 1 44 44 GLY N N 15 109.41 . . . . . . . . 43 G N . 51327 2 213 . 2 . 1 45 45 LYS H H 1 8.187 . . . . . . . . 44 K NH . 51327 2 214 . 2 . 1 45 45 LYS C C 13 176.907 . . . . . . . . 44 K C . 51327 2 215 . 2 . 1 45 45 LYS CA C 13 56.381 . . . . . . . . 44 K CA . 51327 2 216 . 2 . 1 45 45 LYS CB C 13 32.791 . . . . . . . . 44 K CB . 51327 2 217 . 2 . 1 45 45 LYS N N 15 120.558 . . . . . . . . 44 K N . 51327 2 218 . 2 . 1 46 46 GLU H H 1 8.608 . . . . . . . . 45 E NH . 51327 2 219 . 2 . 1 46 46 GLU C C 13 177.1 . . . . . . . . 45 E C . 51327 2 220 . 2 . 1 46 46 GLU CA C 13 57.134 . . . . . . . . 45 E CA . 51327 2 221 . 2 . 1 46 46 GLU CB C 13 29.938 . . . . . . . . 45 E CB . 51327 2 222 . 2 . 1 46 46 GLU N N 15 121.388 . . . . . . . . 45 E N . 51327 2 223 . 2 . 1 47 47 GLY H H 1 8.453 . . . . . . . . 46 G NH . 51327 2 224 . 2 . 1 47 47 GLY C C 13 173.87 . . . . . . . . 46 G C . 51327 2 225 . 2 . 1 47 47 GLY CA C 13 45.225 . . . . . . . . 46 G CA . 51327 2 226 . 2 . 1 47 47 GLY N N 15 109.719 . . . . . . . . 46 G N . 51327 2 227 . 2 . 1 48 48 LEU H H 1 8.046 . . . . . . . . 47 L NH . 51327 2 228 . 2 . 1 48 48 LEU C C 13 177.191 . . . . . . . . 47 L C . 51327 2 229 . 2 . 1 48 48 LEU CA C 13 55.072 . . . . . . . . 47 L CA . 51327 2 230 . 2 . 1 48 48 LEU CB C 13 42.349 . . . . . . . . 47 L CB . 51327 2 231 . 2 . 1 48 48 LEU N N 15 121.385 . . . . . . . . 47 L N . 51327 2 232 . 2 . 1 49 49 ILE H H 1 8.286 . . . . . . . . 48 I NH . 51327 2 233 . 2 . 1 49 49 ILE N N 15 123.929 . . . . . . . . 48 I N . 51327 2 234 . 2 . 1 50 50 PRO C C 13 177.096 . . . . . . . . 49 P C . 51327 2 235 . 2 . 1 50 50 PRO CA C 13 63.292 . . . . . . . . 49 P CA . 51327 2 236 . 2 . 1 50 50 PRO CB C 13 32.274 . . . . . . . . 49 P CB . 51327 2 237 . 2 . 1 51 51 SER H H 1 8.533 . . . . . . . . 50 S NH . 51327 2 238 . 2 . 1 51 51 SER C C 13 174.494 . . . . . . . . 50 S C . 51327 2 239 . 2 . 1 51 51 SER CA C 13 58.815 . . . . . . . . 50 S CA . 51327 2 240 . 2 . 1 51 51 SER CB C 13 63.694 . . . . . . . . 50 S CB . 51327 2 241 . 2 . 1 51 51 SER N N 15 116.22 . . . . . . . . 50 S N . 51327 2 242 . 2 . 1 52 52 ASN H H 1 8.436 . . . . . . . . 51 N NH . 51327 2 243 . 2 . 1 52 52 ASN C C 13 174.758 . . . . . . . . 51 N C . 51327 2 244 . 2 . 1 52 52 ASN CA C 13 53.128 . . . . . . . . 51 N CA . 51327 2 245 . 2 . 1 52 52 ASN CB C 13 38.572 . . . . . . . . 51 N CB . 51327 2 246 . 2 . 1 52 52 ASN N N 15 120.138 . . . . . . . . 51 N N . 51327 2 247 . 2 . 1 53 53 TYR H H 1 8.101 . . . . . . . . 52 Y NH . 51327 2 248 . 2 . 1 53 53 TYR C C 13 175.437 . . . . . . . . 52 Y C . 51327 2 249 . 2 . 1 53 53 TYR CA C 13 58.521 . . . . . . . . 52 Y CA . 51327 2 250 . 2 . 1 53 53 TYR CB C 13 38.739 . . . . . . . . 52 Y CB . 51327 2 251 . 2 . 1 53 53 TYR N N 15 120.911 . . . . . . . . 52 Y N . 51327 2 252 . 2 . 1 54 54 ILE H H 1 7.903 . . . . . . . . 53 I NH . 51327 2 253 . 2 . 1 54 54 ILE C C 13 175.446 . . . . . . . . 53 I C . 51327 2 254 . 2 . 1 54 54 ILE CA C 13 60.771 . . . . . . . . 53 I CA . 51327 2 255 . 2 . 1 54 54 ILE CB C 13 38.944 . . . . . . . . 53 I CB . 51327 2 256 . 2 . 1 54 54 ILE N N 15 124.246 . . . . . . . . 53 I N . 51327 2 257 . 2 . 1 55 55 GLU H H 1 8.357 . . . . . . . . 54 E NH . 51327 2 258 . 2 . 1 55 55 GLU C C 13 176.312 . . . . . . . . 54 E C . 51327 2 259 . 2 . 1 55 55 GLU CA C 13 56.525 . . . . . . . . 54 E CA . 51327 2 260 . 2 . 1 55 55 GLU CB C 13 30.233 . . . . . . . . 54 E CB . 51327 2 261 . 2 . 1 55 55 GLU N N 15 125.154 . . . . . . . . 54 E N . 51327 2 262 . 2 . 1 56 56 MET H H 1 8.43 . . . . . . . . 55 M NH . 51327 2 263 . 2 . 1 56 56 MET C C 13 176.04 . . . . . . . . 55 M C . 51327 2 264 . 2 . 1 56 56 MET CA C 13 55.324 . . . . . . . . 55 M CA . 51327 2 265 . 2 . 1 56 56 MET CB C 13 32.646 . . . . . . . . 55 M CB . 51327 2 266 . 2 . 1 56 56 MET N N 15 123.108 . . . . . . . . 55 M N . 51327 2 267 . 2 . 1 57 57 LYS H H 1 8.405 . . . . . . . . 56 K NH . 51327 2 268 . 2 . 1 57 57 LYS C C 13 176.087 . . . . . . . . 56 K C . 51327 2 269 . 2 . 1 57 57 LYS CA C 13 56.085 . . . . . . . . 56 K CA . 51327 2 270 . 2 . 1 57 57 LYS CB C 13 33.092 . . . . . . . . 56 K CB . 51327 2 271 . 2 . 1 57 57 LYS N N 15 123.037 . . . . . . . . 56 K N . 51327 2 272 . 2 . 1 58 58 ASN H H 1 8.515 . . . . . . . . 57 N NH . 51327 2 273 . 2 . 1 58 58 ASN C C 13 174.673 . . . . . . . . 57 N C . 51327 2 274 . 2 . 1 58 58 ASN CA C 13 53.218 . . . . . . . . 57 N CA . 51327 2 275 . 2 . 1 58 58 ASN CB C 13 38.964 . . . . . . . . 57 N CB . 51327 2 276 . 2 . 1 58 58 ASN N N 15 120.215 . . . . . . . . 57 N N . 51327 2 277 . 2 . 1 59 59 HIS H H 1 8.245 . . . . . . . . 58 H NH . 51327 2 278 . 2 . 1 59 59 HIS C C 13 173.881 . . . . . . . . 58 H C . 51327 2 279 . 2 . 1 59 59 HIS CA C 13 55.54 . . . . . . . . 58 H CA . 51327 2 280 . 2 . 1 59 59 HIS CB C 13 30.396 . . . . . . . . 58 H CB . 51327 2 281 . 2 . 1 59 59 HIS N N 15 119.464 . . . . . . . . 58 H N . 51327 2 282 . 2 . 1 60 60 ASP H H 1 8.251 . . . . . . . . 59 D NH . 51327 2 283 . 2 . 1 60 60 ASP CA C 13 56.214 . . . . . . . . 59 D CA . 51327 2 284 . 2 . 1 60 60 ASP CB C 13 41.861 . . . . . . . . 59 D CB . 51327 2 285 . 2 . 1 60 60 ASP N N 15 127.023 . . . . . . . . 59 D N . 51327 2 stop_ save_