data_26734 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26734 _Entry.Title ; D53S/D55S variant of Penicillium Antifungal Protein, PAF ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-01-18 _Entry.Accession_date 2016-01-18 _Entry.Last_release_date 2016-01-19 _Entry.Original_release_date 2016-01-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; PAF-D53S/D55 is a variant of the antifungal protein PAF, where two terminal aspartic acids in position 53 and 55 were replaced by serine residues. By this modification PAF is no longer capable to bind calcium ions. ; _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 Adam Fizil . . . . 26734 2 Gyula Batta . . . . 26734 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Debrecen, Department of Organic Chemistry' . 26734 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26734 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 103 26734 '15N chemical shifts' 54 26734 '1H chemical shifts' 253 26734 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 . . 2017-08-24 . original BMRB . 26734 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16087 'Chemical shift list of 15N-labelled PAF' 26734 BMRB 19657 'Chemical shift list of 15N-13C labelled PAF' 26734 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26734 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28072824 _Citation.Full_citation . _Citation.Title ; D19S Mutation of the Cationic, Cysteine-Rich Protein PAF: Novel Insights into Its Structural Dynamics, Thermal Unfolding and Antifungal Function ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Plos One' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 1 _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 e0169920 _Citation.Page_last e0169920 _Citation.Year 2017 _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 Christoph Sonderegger . . . . 26734 1 2 Adam Fizil . . . . 26734 1 3 Laura Burtscher . . . . 26734 1 4 Istvan Komaromi . . . . 26734 1 5 Andras Czajlik . . . . 26734 1 6 Alberto Munoz . . . . 26734 1 7 Nikoletta Hegedus . . . . 26734 1 8 Nick Read . . . . 26734 1 9 Gyula Batta . . . . 26734 1 10 Florentine Marx . . . . 26734 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Penicillium 26734 1 antifungal 26734 1 aspartate 26734 1 'calcium binding' 26734 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26734 _Assembly.ID 1 _Assembly.Name 'PAF D53S-D55S' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 'PAF D53S-D55S' 1 $Penicillium_Antifungal_Protein_D53S-D55S A . yes native no no . . . 26734 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 26734 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . 26734 1 3 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 54 54 SG . . . . . . . . . . 26734 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Penicillium_Antifungal_Protein_D53S-D55S _Entity.Sf_category entity _Entity.Sf_framecode Penicillium_Antifungal_Protein_D53S-D55S _Entity.Entry_ID 26734 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Penicillium_Antifungal_Protein_D53S/D55S _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 ; AKYTGKCTKSKNECKYKNDA GKDTFIKCPKFDNKKCTKDN NKCTVDTYNNAVSCS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 55 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ALA . 26734 1 2 2 LYS . 26734 1 3 3 TYR . 26734 1 4 4 THR . 26734 1 5 5 GLY . 26734 1 6 6 LYS . 26734 1 7 7 CYS . 26734 1 8 8 THR . 26734 1 9 9 LYS . 26734 1 10 10 SER . 26734 1 11 11 LYS . 26734 1 12 12 ASN . 26734 1 13 13 GLU . 26734 1 14 14 CYS . 26734 1 15 15 LYS . 26734 1 16 16 TYR . 26734 1 17 17 LYS . 26734 1 18 18 ASN . 26734 1 19 19 ASP . 26734 1 20 20 ALA . 26734 1 21 21 GLY . 26734 1 22 22 LYS . 26734 1 23 23 ASP . 26734 1 24 24 THR . 26734 1 25 25 PHE . 26734 1 26 26 ILE . 26734 1 27 27 LYS . 26734 1 28 28 CYS . 26734 1 29 29 PRO . 26734 1 30 30 LYS . 26734 1 31 31 PHE . 26734 1 32 32 ASP . 26734 1 33 33 ASN . 26734 1 34 34 LYS . 26734 1 35 35 LYS . 26734 1 36 36 CYS . 26734 1 37 37 THR . 26734 1 38 38 LYS . 26734 1 39 39 ASP . 26734 1 40 40 ASN . 26734 1 41 41 ASN . 26734 1 42 42 LYS . 26734 1 43 43 CYS . 26734 1 44 44 THR . 26734 1 45 45 VAL . 26734 1 46 46 ASP . 26734 1 47 47 THR . 26734 1 48 48 TYR . 26734 1 49 49 ASN . 26734 1 50 50 ASN . 26734 1 51 51 ALA . 26734 1 52 52 VAL . 26734 1 53 53 SER . 26734 1 54 54 CYS . 26734 1 55 55 SER . 26734 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 . ALA 1 1 26734 1 . LYS 2 2 26734 1 . TYR 3 3 26734 1 . THR 4 4 26734 1 . GLY 5 5 26734 1 . LYS 6 6 26734 1 . CYS 7 7 26734 1 . THR 8 8 26734 1 . LYS 9 9 26734 1 . SER 10 10 26734 1 . LYS 11 11 26734 1 . ASN 12 12 26734 1 . GLU 13 13 26734 1 . CYS 14 14 26734 1 . LYS 15 15 26734 1 . TYR 16 16 26734 1 . LYS 17 17 26734 1 . ASN 18 18 26734 1 . ASP 19 19 26734 1 . ALA 20 20 26734 1 . GLY 21 21 26734 1 . LYS 22 22 26734 1 . ASP 23 23 26734 1 . THR 24 24 26734 1 . PHE 25 25 26734 1 . ILE 26 26 26734 1 . LYS 27 27 26734 1 . CYS 28 28 26734 1 . PRO 29 29 26734 1 . LYS 30 30 26734 1 . PHE 31 31 26734 1 . ASP 32 32 26734 1 . ASN 33 33 26734 1 . LYS 34 34 26734 1 . LYS 35 35 26734 1 . CYS 36 36 26734 1 . THR 37 37 26734 1 . LYS 38 38 26734 1 . ASP 39 39 26734 1 . ASN 40 40 26734 1 . ASN 41 41 26734 1 . LYS 42 42 26734 1 . CYS 43 43 26734 1 . THR 44 44 26734 1 . VAL 45 45 26734 1 . ASP 46 46 26734 1 . THR 47 47 26734 1 . TYR 48 48 26734 1 . ASN 49 49 26734 1 . ASN 50 50 26734 1 . ALA 51 51 26734 1 . VAL 52 52 26734 1 . SER 53 53 26734 1 . CYS 54 54 26734 1 . SER 55 55 26734 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26734 _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 $Penicillium_Antifungal_Protein_D53S-D55S . 5076 organism . 'Penicillium chrisogenum' ascomycetes . . Eukaryota Fungi Penicillium chrisogenum . . . . . . . . . . . . . 26734 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26734 _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 $Penicillium_Antifungal_Protein_D53S-D55S . 'recombinant technology' 'Penicillium chrisogenum' . . . Penicillium chrisogenum . . . . . . pSK275 . . . 26734 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26734 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'Penicillium Antifungal Protein D53S/D55S' '[U-100% 15N]' . . 1 $Penicillium_Antifungal_Protein_D53S-D55S . . 0.7 . . mM . . . . 26734 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 26734 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 26734 1 4 'potassium phosphate' 'natural abundance' . . . . . . 0.1 . . mM . . . . 26734 1 5 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 26734 1 6 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 26734 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 26734 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 26734 1 pH 5.8 . pH 26734 1 pressure 1 . atm 26734 1 temperature 298 . K 26734 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26734 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26734 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26734 1 processing 26734 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 26734 _Software.ID 2 _Software.Name CARA _Software.Version 1.9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 26734 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26734 2 'data analysis' 26734 2 'peak picking' 26734 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26734 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26734 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 26734 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26734 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26734 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26734 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26734 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26734 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26734 1 6 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26734 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26734 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26734 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26734 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26734 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26734 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26734 1 2 '2D 1H-13C HSQC' . . . 26734 1 3 '3D 1H-15N TOCSY' . . . 26734 1 4 '3D 1H-15N NOESY' . . . 26734 1 6 '3D HNHA' . . . 26734 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 2 $CARA . . 26734 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 LYS H H 1 8.193 0.020 . 1 . . . . 2 LYS H . 26734 1 2 . 1 1 2 2 LYS HA H 1 4.693 0.020 . 1 . . . . 2 LYS HA . 26734 1 3 . 1 1 2 2 LYS HB2 H 1 1.462 0.020 . 1 . . . . 2 LYS HB2 . 26734 1 4 . 1 1 2 2 LYS HB3 H 1 1.462 0.020 . 1 . . . . 2 LYS HB3 . 26734 1 5 . 1 1 2 2 LYS HG2 H 1 1.225 0.020 . 1 . . . . 2 LYS HG2 . 26734 1 6 . 1 1 2 2 LYS HG3 H 1 1.225 0.020 . 1 . . . . 2 LYS HG3 . 26734 1 7 . 1 1 2 2 LYS HZ1 H 1 5.204 0.020 . 1 . . . . 2 LYS HZ . 26734 1 8 . 1 1 2 2 LYS HZ2 H 1 5.204 0.020 . 1 . . . . 2 LYS HZ . 26734 1 9 . 1 1 2 2 LYS HZ3 H 1 5.204 0.020 . 1 . . . . 2 LYS HZ . 26734 1 10 . 1 1 2 2 LYS CG C 13 25.275 0.3 . 1 . . . . 2 LYS CG . 26734 1 11 . 1 1 2 2 LYS N N 15 119.938 0.3 . 1 . . . . 2 LYS N . 26734 1 12 . 1 1 3 3 TYR H H 1 8.955 0.020 . 1 . . . . 3 TYR H . 26734 1 13 . 1 1 3 3 TYR HA H 1 4.840 0.020 . 1 . . . . 3 TYR HA . 26734 1 14 . 1 1 3 3 TYR HB2 H 1 2.867 0.020 . 2 . . . . 3 TYR HB2 . 26734 1 15 . 1 1 3 3 TYR HB3 H 1 1.897 0.020 . 2 . . . . 3 TYR HB3 . 26734 1 16 . 1 1 3 3 TYR CA C 13 56.414 0.3 . 1 . . . . 3 TYR CA . 26734 1 17 . 1 1 3 3 TYR CB C 13 42.293 0.3 . 1 . . . . 3 TYR CB . 26734 1 18 . 1 1 3 3 TYR N N 15 122.332 0.3 . 1 . . . . 3 TYR N . 26734 1 19 . 1 1 4 4 THR H H 1 8.908 0.020 . 1 . . . . 4 THR H . 26734 1 20 . 1 1 4 4 THR HA H 1 5.047 0.020 . 1 . . . . 4 THR HA . 26734 1 21 . 1 1 4 4 THR HB H 1 4.067 0.020 . 1 . . . . 4 THR HB . 26734 1 22 . 1 1 4 4 THR HG21 H 1 1.278 0.020 . 1 . . . . 4 THR HG2 . 26734 1 23 . 1 1 4 4 THR HG22 H 1 1.278 0.020 . 1 . . . . 4 THR HG2 . 26734 1 24 . 1 1 4 4 THR HG23 H 1 1.278 0.020 . 1 . . . . 4 THR HG2 . 26734 1 25 . 1 1 4 4 THR CA C 13 61.471 0.3 . 1 . . . . 4 THR CA . 26734 1 26 . 1 1 4 4 THR CB C 13 70.390 0.3 . 1 . . . . 4 THR CB . 26734 1 27 . 1 1 4 4 THR N N 15 117.343 0.3 . 1 . . . . 4 THR N . 26734 1 28 . 1 1 5 5 GLY H H 1 9.053 0.020 . 1 . . . . 5 GLY H . 26734 1 29 . 1 1 5 5 GLY HA2 H 1 4.625 0.020 . 2 . . . . 5 GLY HA2 . 26734 1 30 . 1 1 5 5 GLY HA3 H 1 3.993 0.020 . 2 . . . . 5 GLY HA3 . 26734 1 31 . 1 1 5 5 GLY CA C 13 44.752 0.3 . 1 . . . . 5 GLY CA . 26734 1 32 . 1 1 5 5 GLY N N 15 114.748 0.3 . 1 . . . . 5 GLY N . 26734 1 33 . 1 1 6 6 LYS H H 1 8.455 0.020 . 1 . . . . 6 LYS H . 26734 1 34 . 1 1 6 6 LYS HA H 1 5.393 0.020 . 1 . . . . 6 LYS HA . 26734 1 35 . 1 1 6 6 LYS HB2 H 1 1.648 0.020 . 1 . . . . 6 LYS HB2 . 26734 1 36 . 1 1 6 6 LYS HB3 H 1 1.648 0.020 . 1 . . . . 6 LYS HB3 . 26734 1 37 . 1 1 6 6 LYS HG2 H 1 1.370 0.020 . 2 . . . . 6 LYS HG2 . 26734 1 38 . 1 1 6 6 LYS HG3 H 1 1.233 0.020 . 2 . . . . 6 LYS HG3 . 26734 1 39 . 1 1 6 6 LYS CA C 13 54.253 0.3 . 1 . . . . 6 LYS CA . 26734 1 40 . 1 1 6 6 LYS CB C 13 37.641 0.3 . 1 . . . . 6 LYS CB . 26734 1 41 . 1 1 6 6 LYS CG C 13 25.311 0.3 . 1 . . . . 6 LYS CG . 26734 1 42 . 1 1 6 6 LYS N N 15 121.467 0.3 . 1 . . . . 6 LYS N . 26734 1 43 . 1 1 7 7 CYS H H 1 9.799 0.020 . 1 . . . . 7 CYS H . 26734 1 44 . 1 1 7 7 CYS HA H 1 6.350 0.020 . 1 . . . . 7 CYS HA . 26734 1 45 . 1 1 7 7 CYS HB2 H 1 3.468 0.020 . 2 . . . . 7 CYS HB2 . 26734 1 46 . 1 1 7 7 CYS HB3 H 1 2.908 0.020 . 2 . . . . 7 CYS HB3 . 26734 1 47 . 1 1 7 7 CYS CA C 13 53.048 0.3 . 1 . . . . 7 CYS CA . 26734 1 48 . 1 1 7 7 CYS CB C 13 45.263 0.3 . 1 . . . . 7 CYS CB . 26734 1 49 . 1 1 7 7 CYS N N 15 122.797 0.3 . 1 . . . . 7 CYS N . 26734 1 50 . 1 1 8 8 THR H H 1 8.855 0.020 . 1 . . . . 8 THR H . 26734 1 51 . 1 1 8 8 THR HA H 1 4.736 0.020 . 1 . . . . 8 THR HA . 26734 1 52 . 1 1 8 8 THR HB H 1 4.103 0.020 . 1 . . . . 8 THR HB . 26734 1 53 . 1 1 8 8 THR HG21 H 1 1.266 0.020 . 1 . . . . 8 THR HG1 . 26734 1 54 . 1 1 8 8 THR HG22 H 1 1.266 0.020 . 1 . . . . 8 THR HG1 . 26734 1 55 . 1 1 8 8 THR HG23 H 1 1.266 0.020 . 1 . . . . 8 THR HG1 . 26734 1 56 . 1 1 8 8 THR CA C 13 59.952 0.3 . 1 . . . . 8 THR CA . 26734 1 57 . 1 1 8 8 THR CB C 13 71.034 0.3 . 1 . . . . 8 THR CB . 26734 1 58 . 1 1 8 8 THR N N 15 114.005 0.3 . 1 . . . . 8 THR N . 26734 1 59 . 1 1 9 9 LYS H H 1 8.954 0.020 . 1 . . . . 9 LYS H . 26734 1 60 . 1 1 9 9 LYS HA H 1 3.450 0.020 . 1 . . . . 9 LYS HA . 26734 1 61 . 1 1 9 9 LYS HB2 H 1 1.731 0.020 . 1 . . . . 9 LYS HB2 . 26734 1 62 . 1 1 9 9 LYS CA C 13 59.839 0.3 . 1 . . . . 9 LYS CA . 26734 1 63 . 1 1 9 9 LYS CB C 13 33.736 0.3 . 1 . . . . 9 LYS CB . 26734 1 64 . 1 1 9 9 LYS N N 15 127.914 0.3 . 1 . . . . 9 LYS N . 26734 1 65 . 1 1 10 10 SER H H 1 9.525 0.020 . 1 . . . . 10 SER H . 26734 1 66 . 1 1 10 10 SER HA H 1 4.695 0.020 . 1 . . . . 10 SER HA . 26734 1 67 . 1 1 10 10 SER HB2 H 1 4.018 0.020 . 2 . . . . 10 SER HB2 . 26734 1 68 . 1 1 10 10 SER HB3 H 1 3.853 0.020 . 2 . . . . 10 SER HB3 . 26734 1 69 . 1 1 10 10 SER CB C 13 61.749 0.3 . 1 . . . . 10 SER CB . 26734 1 70 . 1 1 10 10 SER N N 15 116.595 0.3 . 1 . . . . 10 SER N . 26734 1 71 . 1 1 11 11 LYS H H 1 6.996 0.020 . 1 . . . . 11 LYS H . 26734 1 72 . 1 1 11 11 LYS HA H 1 4.182 0.020 . 1 . . . . 11 LYS HA . 26734 1 73 . 1 1 11 11 LYS HB2 H 1 1.710 0.020 . 2 . . . . 11 LYS HB2 . 26734 1 74 . 1 1 11 11 LYS HB3 H 1 1.370 0.020 . 2 . . . . 11 LYS HB3 . 26734 1 75 . 1 1 11 11 LYS CA C 13 55.960 0.3 . 1 . . . . 11 LYS CA . 26734 1 76 . 1 1 11 11 LYS CB C 13 33.248 0.3 . 1 . . . . 11 LYS CB . 26734 1 77 . 1 1 11 11 LYS N N 15 117.401 0.3 . 1 . . . . 11 LYS N . 26734 1 78 . 1 1 12 12 ASN H H 1 7.608 0.020 . 1 . . . . 12 ASN H . 26734 1 79 . 1 1 12 12 ASN HA H 1 4.595 0.020 . 1 . . . . 12 ASN HA . 26734 1 80 . 1 1 12 12 ASN HB2 H 1 3.171 0.020 . 2 . . . . 12 ASN HB2 . 26734 1 81 . 1 1 12 12 ASN HB3 H 1 2.252 0.020 . 2 . . . . 12 ASN HB3 . 26734 1 82 . 1 1 12 12 ASN HD21 H 1 7.006 0.020 . 1 . . . . 12 ASN HD21 . 26734 1 83 . 1 1 12 12 ASN HD22 H 1 6.099 0.020 . 1 . . . . 12 ASN HD22 . 26734 1 84 . 1 1 12 12 ASN CA C 13 53.551 0.3 . 1 . . . . 12 ASN CA . 26734 1 85 . 1 1 12 12 ASN CB C 13 37.175 0.3 . 1 . . . . 12 ASN CB . 26734 1 86 . 1 1 12 12 ASN N N 15 120.485 0.3 . 1 . . . . 12 ASN N . 26734 1 87 . 1 1 12 12 ASN ND2 N 15 110.392 0.3 . 1 . . . . 12 ASN ND2 . 26734 1 88 . 1 1 13 13 GLU H H 1 7.287 0.020 . 1 . . . . 13 GLU H . 26734 1 89 . 1 1 13 13 GLU HA H 1 4.924 0.020 . 1 . . . . 13 GLU HA . 26734 1 90 . 1 1 13 13 GLU HB2 H 1 1.740 0.020 . 1 . . . . 13 GLU HB2 . 26734 1 91 . 1 1 13 13 GLU HB3 H 1 1.740 0.020 . 1 . . . . 13 GLU HB3 . 26734 1 92 . 1 1 13 13 GLU HG2 H 1 2.073 0.020 . 2 . . . . 13 GLU HG2 . 26734 1 93 . 1 1 13 13 GLU HG3 H 1 1.927 0.020 . 2 . . . . 13 GLU HG3 . 26734 1 94 . 1 1 13 13 GLU CA C 13 54.824 0.3 . 1 . . . . 13 GLU CA . 26734 1 95 . 1 1 13 13 GLU CB C 13 35.167 0.3 . 1 . . . . 13 GLU CB . 26734 1 96 . 1 1 13 13 GLU CG C 13 36.636 0.3 . 1 . . . . 13 GLU CG . 26734 1 97 . 1 1 13 13 GLU N N 15 114.888 0.3 . 1 . . . . 13 GLU N . 26734 1 98 . 1 1 14 14 CYS H H 1 9.662 0.020 . 1 . . . . 14 CYS H . 26734 1 99 . 1 1 14 14 CYS HA H 1 4.647 0.020 . 1 . . . . 14 CYS HA . 26734 1 100 . 1 1 14 14 CYS HB2 H 1 2.892 0.020 . 2 . . . . 14 CYS HB2 . 26734 1 101 . 1 1 14 14 CYS HB3 H 1 2.583 0.020 . 2 . . . . 14 CYS HB3 . 26734 1 102 . 1 1 14 14 CYS CA C 13 53.777 0.3 . 1 . . . . 14 CYS CA . 26734 1 103 . 1 1 14 14 CYS CB C 13 42.136 0.3 . 1 . . . . 14 CYS CB . 26734 1 104 . 1 1 14 14 CYS N N 15 122.598 0.3 . 1 . . . . 14 CYS N . 26734 1 105 . 1 1 15 15 LYS H H 1 8.567 0.020 . 1 . . . . 15 LYS H . 26734 1 106 . 1 1 15 15 LYS HA H 1 4.948 0.020 . 1 . . . . 15 LYS HA . 26734 1 107 . 1 1 15 15 LYS HB2 H 1 1.447 0.020 . 1 . . . . 15 LYS HB2 . 26734 1 108 . 1 1 15 15 LYS HB3 H 1 1.447 0.020 . 1 . . . . 15 LYS HB3 . 26734 1 109 . 1 1 15 15 LYS HG2 H 1 0.587 0.020 . 2 . . . . 15 LYS HG2 . 26734 1 110 . 1 1 15 15 LYS HG3 H 1 0.216 0.020 . 2 . . . . 15 LYS HG3 . 26734 1 111 . 1 1 15 15 LYS HD2 H 1 1.745 0.020 . 1 . . . . 15 LYS HD2 . 26734 1 112 . 1 1 15 15 LYS HD3 H 1 1.745 0.020 . 1 . . . . 15 LYS HD3 . 26734 1 113 . 1 1 15 15 LYS CA C 13 54.358 0.3 . 1 . . . . 15 LYS CA . 26734 1 114 . 1 1 15 15 LYS CB C 13 34.313 0.3 . 1 . . . . 15 LYS CB . 26734 1 115 . 1 1 15 15 LYS CG C 13 24.095 0.3 . 1 . . . . 15 LYS CG . 26734 1 116 . 1 1 15 15 LYS N N 15 130.687 0.3 . 1 . . . . 15 LYS N . 26734 1 117 . 1 1 16 16 TYR H H 1 8.995 0.020 . 1 . . . . 16 TYR H . 26734 1 118 . 1 1 16 16 TYR HA H 1 4.934 0.020 . 1 . . . . 16 TYR HA . 26734 1 119 . 1 1 16 16 TYR HB2 H 1 2.625 0.020 . 2 . . . . 16 TYR HB2 . 26734 1 120 . 1 1 16 16 TYR HB3 H 1 2.334 0.020 . 2 . . . . 16 TYR HB3 . 26734 1 121 . 1 1 16 16 TYR CA C 13 54.796 0.3 . 1 . . . . 16 TYR CA . 26734 1 122 . 1 1 16 16 TYR CB C 13 41.201 0.3 . 1 . . . . 16 TYR CB . 26734 1 123 . 1 1 16 16 TYR N N 15 126.576 0.3 . 1 . . . . 16 TYR N . 26734 1 124 . 1 1 17 17 LYS H H 1 8.413 0.020 . 1 . . . . 17 LYS H . 26734 1 125 . 1 1 17 17 LYS HA H 1 4.403 0.020 . 1 . . . . 17 LYS HA . 26734 1 126 . 1 1 17 17 LYS HB2 H 1 1.657 0.020 . 2 . . . . 17 LYS HB2 . 26734 1 127 . 1 1 17 17 LYS HB3 H 1 1.440 0.020 . 2 . . . . 17 LYS HB3 . 26734 1 128 . 1 1 17 17 LYS HG2 H 1 1.205 0.020 . 1 . . . . 17 LYS HG2 . 26734 1 129 . 1 1 17 17 LYS HG3 H 1 1.205 0.020 . 1 . . . . 17 LYS HG3 . 26734 1 130 . 1 1 17 17 LYS CA C 13 54.490 0.3 . 1 . . . . 17 LYS CA . 26734 1 131 . 1 1 17 17 LYS CB C 13 32.783 0.3 . 1 . . . . 17 LYS CB . 26734 1 132 . 1 1 17 17 LYS N N 15 120.916 0.3 . 1 . . . . 17 LYS N . 26734 1 133 . 1 1 18 18 ASN H H 1 7.745 0.020 . 1 . . . . 18 ASN H . 26734 1 134 . 1 1 18 18 ASN HA H 1 4.114 0.020 . 1 . . . . 18 ASN HA . 26734 1 135 . 1 1 18 18 ASN HB2 H 1 3.361 0.020 . 2 . . . . 18 ASN HB2 . 26734 1 136 . 1 1 18 18 ASN HB3 H 1 2.571 0.020 . 2 . . . . 18 ASN HB3 . 26734 1 137 . 1 1 18 18 ASN HD21 H 1 7.360 0.020 . 1 . . . . 18 ASN HD21 . 26734 1 138 . 1 1 18 18 ASN HD22 H 1 6.745 0.020 . 1 . . . . 18 ASN HD22 . 26734 1 139 . 1 1 18 18 ASN CA C 13 50.961 0.3 . 1 . . . . 18 ASN CA . 26734 1 140 . 1 1 18 18 ASN CB C 13 37.924 0.3 . 1 . . . . 18 ASN CB . 26734 1 141 . 1 1 18 18 ASN N N 15 122.241 0.3 . 1 . . . . 18 ASN N . 26734 1 142 . 1 1 18 18 ASN ND2 N 15 110.913 0.3 . 1 . . . . 18 ASN ND2 . 26734 1 143 . 1 1 20 20 ALA H H 1 7.427 0.020 . 1 . . . . 20 ALA H . 26734 1 144 . 1 1 20 20 ALA HA H 1 4.463 0.020 . 1 . . . . 20 ALA HA . 26734 1 145 . 1 1 20 20 ALA HB1 H 1 1.354 0.020 . 1 . . . . 20 ALA HB . 26734 1 146 . 1 1 20 20 ALA HB2 H 1 1.354 0.020 . 1 . . . . 20 ALA HB . 26734 1 147 . 1 1 20 20 ALA HB3 H 1 1.354 0.020 . 1 . . . . 20 ALA HB . 26734 1 148 . 1 1 20 20 ALA CA C 13 51.511 0.3 . 1 . . . . 20 ALA CA . 26734 1 149 . 1 1 20 20 ALA CB C 13 18.833 0.3 . 1 . . . . 20 ALA CB . 26734 1 150 . 1 1 20 20 ALA N N 15 120.927 0.3 . 1 . . . . 20 ALA N . 26734 1 151 . 1 1 21 21 GLY H H 1 8.171 0.020 . 1 . . . . 21 GLY H . 26734 1 152 . 1 1 21 21 GLY HA2 H 1 4.093 0.020 . 2 . . . . 21 GLY HA2 . 26734 1 153 . 1 1 21 21 GLY HA3 H 1 3.513 0.020 . 2 . . . . 21 GLY HA3 . 26734 1 154 . 1 1 21 21 GLY CA C 13 45.448 0.3 . 1 . . . . 21 GLY CA . 26734 1 155 . 1 1 21 21 GLY N N 15 107.824 0.3 . 1 . . . . 21 GLY N . 26734 1 156 . 1 1 22 22 LYS H H 1 7.684 0.020 . 1 . . . . 22 LYS H . 26734 1 157 . 1 1 22 22 LYS HA H 1 4.327 0.020 . 1 . . . . 22 LYS HA . 26734 1 158 . 1 1 22 22 LYS HB2 H 1 1.503 0.020 . 1 . . . . 22 LYS HB2 . 26734 1 159 . 1 1 22 22 LYS HB3 H 1 1.503 0.020 . 1 . . . . 22 LYS HB3 . 26734 1 160 . 1 1 22 22 LYS HG2 H 1 1.211 0.020 . 1 . . . . 22 LYS HG2 . 26734 1 161 . 1 1 22 22 LYS HG3 H 1 1.211 0.020 . 1 . . . . 22 LYS HG3 . 26734 1 162 . 1 1 22 22 LYS CA C 13 54.330 0.3 . 1 . . . . 22 LYS CA . 26734 1 163 . 1 1 22 22 LYS CB C 13 32.778 0.3 . 1 . . . . 22 LYS CB . 26734 1 164 . 1 1 22 22 LYS CG C 13 21.966 0.3 . 1 . . . . 22 LYS CG . 26734 1 165 . 1 1 22 22 LYS N N 15 120.402 0.3 . 1 . . . . 22 LYS N . 26734 1 166 . 1 1 23 23 ASP H H 1 8.632 0.020 . 1 . . . . 23 ASP H . 26734 1 167 . 1 1 23 23 ASP HA H 1 4.319 0.020 . 1 . . . . 23 ASP HA . 26734 1 168 . 1 1 23 23 ASP HB2 H 1 2.417 0.020 . 2 . . . . 23 ASP HB2 . 26734 1 169 . 1 1 23 23 ASP HB3 H 1 1.884 0.020 . 2 . . . . 23 ASP HB3 . 26734 1 170 . 1 1 23 23 ASP CA C 13 55.687 0.3 . 1 . . . . 23 ASP CA . 26734 1 171 . 1 1 23 23 ASP CB C 13 40.724 0.3 . 1 . . . . 23 ASP CB . 26734 1 172 . 1 1 23 23 ASP N N 15 126.560 0.3 . 1 . . . . 23 ASP N . 26734 1 173 . 1 1 24 24 THR H H 1 8.783 0.020 . 1 . . . . 24 THR H . 26734 1 174 . 1 1 24 24 THR HA H 1 4.045 0.020 . 1 . . . . 24 THR HA . 26734 1 175 . 1 1 24 24 THR HB H 1 2.352 0.020 . 1 . . . . 24 THR HB . 26734 1 176 . 1 1 24 24 THR HG21 H 1 0.830 0.020 . 1 . . . . 24 THR HG2 . 26734 1 177 . 1 1 24 24 THR HG22 H 1 0.830 0.020 . 1 . . . . 24 THR HG2 . 26734 1 178 . 1 1 24 24 THR HG23 H 1 0.830 0.020 . 1 . . . . 24 THR HG2 . 26734 1 179 . 1 1 24 24 THR CA C 13 61.839 0.3 . 1 . . . . 24 THR CA . 26734 1 180 . 1 1 24 24 THR CB C 13 70.615 0.3 . 1 . . . . 24 THR CB . 26734 1 181 . 1 1 24 24 THR N N 15 122.786 0.3 . 1 . . . . 24 THR N . 26734 1 182 . 1 1 25 25 PHE H H 1 8.338 0.020 . 1 . . . . 25 PHE H . 26734 1 183 . 1 1 25 25 PHE HB2 H 1 2.691 0.020 . 1 . . . . 25 PHE HB2 . 26734 1 184 . 1 1 25 25 PHE HB3 H 1 2.691 0.020 . 1 . . . . 25 PHE HB3 . 26734 1 185 . 1 1 25 25 PHE CA C 13 56.294 0.3 . 1 . . . . 25 PHE CA . 26734 1 186 . 1 1 25 25 PHE CB C 13 41.891 0.3 . 1 . . . . 25 PHE CB . 26734 1 187 . 1 1 25 25 PHE N N 15 122.278 0.3 . 1 . . . . 25 PHE N . 26734 1 188 . 1 1 26 26 ILE H H 1 9.018 0.020 . 1 . . . . 26 ILE H . 26734 1 189 . 1 1 26 26 ILE HA H 1 4.626 0.020 . 1 . . . . 26 ILE HA . 26734 1 190 . 1 1 26 26 ILE HB H 1 1.813 0.020 . 1 . . . . 26 ILE HB . 26734 1 191 . 1 1 26 26 ILE HG12 H 1 1.364 0.020 . 1 . . . . 26 ILE HG12 . 26734 1 192 . 1 1 26 26 ILE HG13 H 1 1.364 0.020 . 1 . . . . 26 ILE HG13 . 26734 1 193 . 1 1 26 26 ILE HG21 H 1 0.831 0.020 . 1 . . . . 26 ILE HG2 . 26734 1 194 . 1 1 26 26 ILE HG22 H 1 0.831 0.020 . 1 . . . . 26 ILE HG2 . 26734 1 195 . 1 1 26 26 ILE HG23 H 1 0.831 0.020 . 1 . . . . 26 ILE HG2 . 26734 1 196 . 1 1 26 26 ILE CA C 13 59.686 0.3 . 1 . . . . 26 ILE CA . 26734 1 197 . 1 1 26 26 ILE CB C 13 42.156 0.3 . 1 . . . . 26 ILE CB . 26734 1 198 . 1 1 26 26 ILE CG1 C 13 28.618 0.3 . 1 . . . . 26 ILE CG1 . 26734 1 199 . 1 1 26 26 ILE CG2 C 13 20.705 0.3 . 1 . . . . 26 ILE CG2 . 26734 1 200 . 1 1 26 26 ILE N N 15 122.860 0.3 . 1 . . . . 26 ILE N . 26734 1 201 . 1 1 27 27 LYS H H 1 8.335 0.020 . 1 . . . . 27 LYS H . 26734 1 202 . 1 1 27 27 LYS HA H 1 4.217 0.020 . 1 . . . . 27 LYS HA . 26734 1 203 . 1 1 27 27 LYS HB2 H 1 2.000 0.020 . 2 . . . . 27 LYS HB2 . 26734 1 204 . 1 1 27 27 LYS HB3 H 1 1.747 0.020 . 2 . . . . 27 LYS HB3 . 26734 1 205 . 1 1 27 27 LYS HG3 H 1 1.570 0.020 . 1 . . . . 27 LYS HG3 . 26734 1 206 . 1 1 27 27 LYS CA C 13 57.851 0.3 . 1 . . . . 27 LYS CA . 26734 1 207 . 1 1 27 27 LYS CB C 13 32.243 0.3 . 1 . . . . 27 LYS CB . 26734 1 208 . 1 1 27 27 LYS CG C 13 25.048 0.3 . 1 . . . . 27 LYS CG . 26734 1 209 . 1 1 27 27 LYS N N 15 127.092 0.3 . 1 . . . . 27 LYS N . 26734 1 210 . 1 1 28 28 CYS H H 1 8.589 0.020 . 1 . . . . 28 CYS H . 26734 1 211 . 1 1 28 28 CYS HA H 1 4.563 0.020 . 1 . . . . 28 CYS HA . 26734 1 212 . 1 1 28 28 CYS HB2 H 1 3.128 0.020 . 2 . . . . 28 CYS HB2 . 26734 1 213 . 1 1 28 28 CYS HB3 H 1 2.815 0.020 . 2 . . . . 28 CYS HB3 . 26734 1 214 . 1 1 28 28 CYS CA C 13 56.607 0.3 . 1 . . . . 28 CYS CA . 26734 1 215 . 1 1 28 28 CYS CB C 13 41.134 0.3 . 1 . . . . 28 CYS CB . 26734 1 216 . 1 1 28 28 CYS N N 15 119.426 0.3 . 1 . . . . 28 CYS N . 26734 1 217 . 1 1 30 30 LYS H H 1 8.107 0.020 . 1 . . . . 30 LYS H . 26734 1 218 . 1 1 30 30 LYS HA H 1 3.975 0.020 . 1 . . . . 30 LYS HA . 26734 1 219 . 1 1 30 30 LYS HB2 H 1 1.455 0.020 . 1 . . . . 30 LYS HB2 . 26734 1 220 . 1 1 30 30 LYS HB3 H 1 1.455 0.020 . 1 . . . . 30 LYS HB3 . 26734 1 221 . 1 1 30 30 LYS HG2 H 1 1.012 0.020 . 1 . . . . 30 LYS HG2 . 26734 1 222 . 1 1 30 30 LYS HG3 H 1 1.012 0.020 . 1 . . . . 30 LYS HG3 . 26734 1 223 . 1 1 30 30 LYS HZ1 H 1 4.670 0.020 . 1 . . . . 30 LYS HZ . 26734 1 224 . 1 1 30 30 LYS HZ2 H 1 4.670 0.020 . 1 . . . . 30 LYS HZ . 26734 1 225 . 1 1 30 30 LYS HZ3 H 1 4.670 0.020 . 1 . . . . 30 LYS HZ . 26734 1 226 . 1 1 30 30 LYS CA C 13 56.189 0.3 . 1 . . . . 30 LYS CA . 26734 1 227 . 1 1 30 30 LYS CB C 13 32.781 0.3 . 1 . . . . 30 LYS CB . 26734 1 228 . 1 1 30 30 LYS CG C 13 24.267 0.3 . 1 . . . . 30 LYS CG . 26734 1 229 . 1 1 30 30 LYS N N 15 116.600 0.3 . 1 . . . . 30 LYS N . 26734 1 230 . 1 1 31 31 PHE H H 1 6.437 0.020 . 1 . . . . 31 PHE H . 26734 1 231 . 1 1 31 31 PHE HA H 1 4.502 0.020 . 1 . . . . 31 PHE HA . 26734 1 232 . 1 1 31 31 PHE HB2 H 1 3.422 0.020 . 2 . . . . 31 PHE HB2 . 26734 1 233 . 1 1 31 31 PHE HB3 H 1 2.570 0.020 . 2 . . . . 31 PHE HB3 . 26734 1 234 . 1 1 31 31 PHE CA C 13 56.735 0.3 . 1 . . . . 31 PHE CA . 26734 1 235 . 1 1 31 31 PHE CB C 13 40.281 0.3 . 1 . . . . 31 PHE CB . 26734 1 236 . 1 1 31 31 PHE N N 15 116.259 0.3 . 1 . . . . 31 PHE N . 26734 1 237 . 1 1 32 32 ASP H H 1 8.817 0.020 . 1 . . . . 32 ASP H . 26734 1 238 . 1 1 32 32 ASP HA H 1 4.159 0.020 . 1 . . . . 32 ASP HA . 26734 1 239 . 1 1 32 32 ASP HB2 H 1 2.595 0.020 . 1 . . . . 32 ASP HB2 . 26734 1 240 . 1 1 32 32 ASP HB3 H 1 2.595 0.020 . 1 . . . . 32 ASP HB3 . 26734 1 241 . 1 1 32 32 ASP CB C 13 40.581 0.3 . 1 . . . . 32 ASP CB . 26734 1 242 . 1 1 32 32 ASP N N 15 121.673 0.3 . 1 . . . . 32 ASP N . 26734 1 243 . 1 1 33 33 ASN H H 1 8.417 0.020 . 1 . . . . 33 ASN H . 26734 1 244 . 1 1 33 33 ASN HA H 1 4.567 0.020 . 1 . . . . 33 ASN HA . 26734 1 245 . 1 1 33 33 ASN HB2 H 1 3.048 0.020 . 2 . . . . 33 ASN HB2 . 26734 1 246 . 1 1 33 33 ASN HB3 H 1 2.853 0.020 . 2 . . . . 33 ASN HB3 . 26734 1 247 . 1 1 33 33 ASN HD21 H 1 7.391 0.020 . 1 . . . . 33 ASN HD21 . 26734 1 248 . 1 1 33 33 ASN HD22 H 1 6.591 0.020 . 1 . . . . 33 ASN HD22 . 26734 1 249 . 1 1 33 33 ASN CA C 13 54.047 0.3 . 1 . . . . 33 ASN CA . 26734 1 250 . 1 1 33 33 ASN CB C 13 37.472 0.3 . 1 . . . . 33 ASN CB . 26734 1 251 . 1 1 33 33 ASN N N 15 113.353 0.3 . 1 . . . . 33 ASN N . 26734 1 252 . 1 1 33 33 ASN ND2 N 15 111.712 0.3 . 1 . . . . 33 ASN ND2 . 26734 1 253 . 1 1 34 34 LYS H H 1 7.547 0.020 . 1 . . . . 34 LYS H . 26734 1 254 . 1 1 34 34 LYS HA H 1 4.846 0.020 . 1 . . . . 34 LYS HA . 26734 1 255 . 1 1 34 34 LYS HB2 H 1 2.208 0.020 . 2 . . . . 34 LYS HB2 . 26734 1 256 . 1 1 34 34 LYS HB3 H 1 1.554 0.020 . 2 . . . . 34 LYS HB3 . 26734 1 257 . 1 1 34 34 LYS HG2 H 1 1.418 0.020 . 1 . . . . 34 LYS HG2 . 26734 1 258 . 1 1 34 34 LYS HG3 H 1 1.418 0.020 . 1 . . . . 34 LYS HG3 . 26734 1 259 . 1 1 34 34 LYS CA C 13 55.209 0.3 . 1 . . . . 34 LYS CA . 26734 1 260 . 1 1 34 34 LYS CB C 13 35.446 0.3 . 1 . . . . 34 LYS CB . 26734 1 261 . 1 1 34 34 LYS CG C 13 24.641 0.3 . 1 . . . . 34 LYS CG . 26734 1 262 . 1 1 34 34 LYS N N 15 116.889 0.3 . 1 . . . . 34 LYS N . 26734 1 263 . 1 1 36 36 CYS H H 1 8.880 0.020 . 1 . . . . 36 CYS H . 26734 1 264 . 1 1 36 36 CYS HA H 1 4.705 0.020 . 1 . . . . 36 CYS HA . 26734 1 265 . 1 1 36 36 CYS HB2 H 1 3.271 0.020 . 2 . . . . 36 CYS HB2 . 26734 1 266 . 1 1 36 36 CYS HB3 H 1 2.970 0.020 . 2 . . . . 36 CYS HB3 . 26734 1 267 . 1 1 36 36 CYS CB C 13 41.381 0.3 . 1 . . . . 36 CYS CB . 26734 1 268 . 1 1 36 36 CYS N N 15 118.303 0.3 . 1 . . . . 36 CYS N . 26734 1 269 . 1 1 37 37 THR H H 1 9.865 0.020 . 1 . . . . 37 THR H . 26734 1 270 . 1 1 37 37 THR HA H 1 4.305 0.020 . 1 . . . . 37 THR HA . 26734 1 271 . 1 1 37 37 THR CA C 13 63.223 0.3 . 1 . . . . 37 THR CA . 26734 1 272 . 1 1 37 37 THR N N 15 120.933 0.3 . 1 . . . . 37 THR N . 26734 1 273 . 1 1 38 38 LYS H H 1 7.276 0.020 . 1 . . . . 38 LYS H . 26734 1 274 . 1 1 38 38 LYS HA H 1 4.156 0.020 . 1 . . . . 38 LYS HA . 26734 1 275 . 1 1 38 38 LYS HB2 H 1 1.699 0.020 . 2 . . . . 38 LYS HB2 . 26734 1 276 . 1 1 38 38 LYS HB3 H 1 1.530 0.020 . 2 . . . . 38 LYS HB3 . 26734 1 277 . 1 1 38 38 LYS HG2 H 1 1.403 0.020 . 1 . . . . 38 LYS HG2 . 26734 1 278 . 1 1 38 38 LYS HG3 H 1 1.403 0.020 . 1 . . . . 38 LYS HG3 . 26734 1 279 . 1 1 38 38 LYS CA C 13 56.549 0.3 . 1 . . . . 38 LYS CA . 26734 1 280 . 1 1 38 38 LYS CB C 13 35.172 0.3 . 1 . . . . 38 LYS CB . 26734 1 281 . 1 1 38 38 LYS CG C 13 24.973 0.3 . 1 . . . . 38 LYS CG . 26734 1 282 . 1 1 38 38 LYS N N 15 122.580 0.3 . 1 . . . . 38 LYS N . 26734 1 283 . 1 1 39 39 ASP H H 1 8.815 0.020 . 1 . . . . 39 ASP H . 26734 1 284 . 1 1 39 39 ASP HA H 1 4.586 0.020 . 1 . . . . 39 ASP HA . 26734 1 285 . 1 1 39 39 ASP HB2 H 1 2.545 0.020 . 1 . . . . 39 ASP HB2 . 26734 1 286 . 1 1 39 39 ASP HB3 H 1 2.545 0.020 . 1 . . . . 39 ASP HB3 . 26734 1 287 . 1 1 39 39 ASP CA C 13 55.318 0.3 . 1 . . . . 39 ASP CA . 26734 1 288 . 1 1 39 39 ASP CB C 13 40.053 0.3 . 1 . . . . 39 ASP CB . 26734 1 289 . 1 1 39 39 ASP N N 15 125.396 0.3 . 1 . . . . 39 ASP N . 26734 1 290 . 1 1 40 40 ASN H H 1 9.568 0.020 . 1 . . . . 40 ASN H . 26734 1 291 . 1 1 40 40 ASN HA H 1 4.270 0.020 . 1 . . . . 40 ASN HA . 26734 1 292 . 1 1 40 40 ASN HB2 H 1 3.180 0.020 . 2 . . . . 40 ASN HB2 . 26734 1 293 . 1 1 40 40 ASN HB3 H 1 3.078 0.020 . 2 . . . . 40 ASN HB3 . 26734 1 294 . 1 1 40 40 ASN HD21 H 1 7.553 0.020 . 1 . . . . 40 ASN HD21 . 26734 1 295 . 1 1 40 40 ASN HD22 H 1 7.023 0.020 . 1 . . . . 40 ASN HD22 . 26734 1 296 . 1 1 40 40 ASN CA C 13 55.670 0.3 . 1 . . . . 40 ASN CA . 26734 1 297 . 1 1 40 40 ASN CB C 13 36.827 0.3 . 1 . . . . 40 ASN CB . 26734 1 298 . 1 1 40 40 ASN N N 15 114.204 0.3 . 1 . . . . 40 ASN N . 26734 1 299 . 1 1 40 40 ASN ND2 N 15 114.419 0.3 . 1 . . . . 40 ASN ND2 . 26734 1 300 . 1 1 41 41 ASN HA H 1 4.697 0.020 . 1 . . . . 41 ASN HA . 26734 1 301 . 1 1 41 41 ASN HB2 H 1 3.327 0.020 . 2 . . . . 41 ASN HB2 . 26734 1 302 . 1 1 41 41 ASN HB3 H 1 2.928 0.020 . 2 . . . . 41 ASN HB3 . 26734 1 303 . 1 1 41 41 ASN HD21 H 1 7.680 0.020 . 1 . . . . 41 ASN HD21 . 26734 1 304 . 1 1 41 41 ASN HD22 H 1 6.385 0.020 . 1 . . . . 41 ASN HD22 . 26734 1 305 . 1 1 41 41 ASN CB C 13 39.001 0.3 . 1 . . . . 41 ASN CB . 26734 1 306 . 1 1 41 41 ASN ND2 N 15 111.216 0.3 . 1 . . . . 41 ASN ND2 . 26734 1 307 . 1 1 42 42 LYS H H 1 8.189 0.020 . 1 . . . . 42 LYS H . 26734 1 308 . 1 1 42 42 LYS HA H 1 4.387 0.020 . 1 . . . . 42 LYS HA . 26734 1 309 . 1 1 42 42 LYS HB2 H 1 1.753 0.020 . 1 . . . . 42 LYS HB2 . 26734 1 310 . 1 1 42 42 LYS HB3 H 1 1.753 0.020 . 1 . . . . 42 LYS HB3 . 26734 1 311 . 1 1 42 42 LYS HG2 H 1 1.360 0.020 . 1 . . . . 42 LYS HG2 . 26734 1 312 . 1 1 42 42 LYS HG3 H 1 1.360 0.020 . 1 . . . . 42 LYS HG3 . 26734 1 313 . 1 1 42 42 LYS CA C 13 57.224 0.3 . 1 . . . . 42 LYS CA . 26734 1 314 . 1 1 42 42 LYS CB C 13 33.259 0.3 . 1 . . . . 42 LYS CB . 26734 1 315 . 1 1 42 42 LYS CG C 13 24.975 0.3 . 1 . . . . 42 LYS CG . 26734 1 316 . 1 1 42 42 LYS N N 15 119.418 0.3 . 1 . . . . 42 LYS N . 26734 1 317 . 1 1 43 43 CYS HB2 H 1 3.682 0.020 . 2 . . . . 43 CYS HB2 . 26734 1 318 . 1 1 43 43 CYS HB3 H 1 2.971 0.020 . 2 . . . . 43 CYS HB3 . 26734 1 319 . 1 1 43 43 CYS CA C 13 53.713 0.3 . 1 . . . . 43 CYS CA . 26734 1 320 . 1 1 43 43 CYS CB C 13 49.869 0.3 . 1 . . . . 43 CYS CB . 26734 1 321 . 1 1 44 44 THR H H 1 9.055 0.020 . 1 . . . . 44 THR H . 26734 1 322 . 1 1 44 44 THR HA H 1 5.245 0.020 . 1 . . . . 44 THR HA . 26734 1 323 . 1 1 44 44 THR HB H 1 3.982 0.020 . 1 . . . . 44 THR HB . 26734 1 324 . 1 1 44 44 THR HG21 H 1 1.072 0.020 . 1 . . . . 44 THR HG2 . 26734 1 325 . 1 1 44 44 THR HG22 H 1 1.072 0.020 . 1 . . . . 44 THR HG2 . 26734 1 326 . 1 1 44 44 THR HG23 H 1 1.072 0.020 . 1 . . . . 44 THR HG2 . 26734 1 327 . 1 1 44 44 THR CA C 13 60.025 0.3 . 1 . . . . 44 THR CA . 26734 1 328 . 1 1 44 44 THR CB C 13 72.147 0.3 . 1 . . . . 44 THR CB . 26734 1 329 . 1 1 44 44 THR CG2 C 13 21.450 0.3 . 1 . . . . 44 THR CG2 . 26734 1 330 . 1 1 44 44 THR N N 15 112.786 0.3 . 1 . . . . 44 THR N . 26734 1 331 . 1 1 45 45 VAL H H 1 8.544 0.020 . 1 . . . . 45 VAL H . 26734 1 332 . 1 1 45 45 VAL HA H 1 4.508 0.020 . 1 . . . . 45 VAL HA . 26734 1 333 . 1 1 45 45 VAL HB H 1 1.185 0.020 . 1 . . . . 45 VAL HB . 26734 1 334 . 1 1 45 45 VAL HG11 H 1 0.421 0.020 . 1 . . . . 45 VAL HG1 . 26734 1 335 . 1 1 45 45 VAL HG12 H 1 0.421 0.020 . 1 . . . . 45 VAL HG1 . 26734 1 336 . 1 1 45 45 VAL HG13 H 1 0.421 0.020 . 1 . . . . 45 VAL HG1 . 26734 1 337 . 1 1 45 45 VAL HG21 H 1 0.421 0.020 . 1 . . . . 45 VAL HG2 . 26734 1 338 . 1 1 45 45 VAL HG22 H 1 0.421 0.020 . 1 . . . . 45 VAL HG2 . 26734 1 339 . 1 1 45 45 VAL HG23 H 1 0.421 0.020 . 1 . . . . 45 VAL HG2 . 26734 1 340 . 1 1 45 45 VAL CA C 13 60.707 0.3 . 1 . . . . 45 VAL CA . 26734 1 341 . 1 1 45 45 VAL CB C 13 35.898 0.3 . 1 . . . . 45 VAL CB . 26734 1 342 . 1 1 45 45 VAL CG2 C 13 19.711 0.3 . 1 . . . . 45 VAL CG2 . 26734 1 343 . 1 1 45 45 VAL N N 15 121.649 0.3 . 1 . . . . 45 VAL N . 26734 1 344 . 1 1 46 46 ASP H H 1 8.520 0.020 . 1 . . . . 46 ASP H . 26734 1 345 . 1 1 46 46 ASP HA H 1 5.266 0.020 . 1 . . . . 46 ASP HA . 26734 1 346 . 1 1 46 46 ASP HB2 H 1 3.329 0.020 . 2 . . . . 46 ASP HB2 . 26734 1 347 . 1 1 46 46 ASP HB3 H 1 2.365 0.020 . 2 . . . . 46 ASP HB3 . 26734 1 348 . 1 1 46 46 ASP CA C 13 52.080 0.3 . 1 . . . . 46 ASP CA . 26734 1 349 . 1 1 46 46 ASP CB C 13 42.744 0.3 . 1 . . . . 46 ASP CB . 26734 1 350 . 1 1 46 46 ASP N N 15 126.630 0.3 . 1 . . . . 46 ASP N . 26734 1 351 . 1 1 47 47 THR H H 1 9.131 0.020 . 1 . . . . 47 THR H . 26734 1 352 . 1 1 47 47 THR HA H 1 4.168 0.020 . 1 . . . . 47 THR HA . 26734 1 353 . 1 1 47 47 THR HB H 1 4.600 0.020 . 1 . . . . 47 THR HB . 26734 1 354 . 1 1 47 47 THR CA C 13 63.363 0.3 . 1 . . . . 47 THR CA . 26734 1 355 . 1 1 47 47 THR CB C 13 68.965 0.3 . 1 . . . . 47 THR CB . 26734 1 356 . 1 1 47 47 THR N N 15 114.273 0.3 . 1 . . . . 47 THR N . 26734 1 357 . 1 1 48 48 TYR H H 1 8.803 0.020 . 1 . . . . 48 TYR H . 26734 1 358 . 1 1 48 48 TYR HA H 1 4.396 0.020 . 1 . . . . 48 TYR HA . 26734 1 359 . 1 1 48 48 TYR HB2 H 1 3.102 0.020 . 2 . . . . 48 TYR HB2 . 26734 1 360 . 1 1 48 48 TYR HB3 H 1 2.886 0.020 . 2 . . . . 48 TYR HB3 . 26734 1 361 . 1 1 48 48 TYR CA C 13 60.240 0.3 . 1 . . . . 48 TYR CA . 26734 1 362 . 1 1 48 48 TYR CB C 13 38.415 0.3 . 1 . . . . 48 TYR CB . 26734 1 363 . 1 1 48 48 TYR N N 15 124.021 0.3 . 1 . . . . 48 TYR N . 26734 1 364 . 1 1 49 49 ASN H H 1 7.443 0.020 . 1 . . . . 49 ASN H . 26734 1 365 . 1 1 49 49 ASN HA H 1 4.495 0.020 . 1 . . . . 49 ASN HA . 26734 1 366 . 1 1 49 49 ASN HB2 H 1 2.766 0.020 . 2 . . . . 49 ASN HB2 . 26734 1 367 . 1 1 49 49 ASN HB3 H 1 2.475 0.020 . 2 . . . . 49 ASN HB3 . 26734 1 368 . 1 1 49 49 ASN HD21 H 1 7.605 0.020 . 1 . . . . 49 ASN HD21 . 26734 1 369 . 1 1 49 49 ASN HD22 H 1 6.688 0.020 . 1 . . . . 49 ASN HD22 . 26734 1 370 . 1 1 49 49 ASN CA C 13 51.895 0.3 . 1 . . . . 49 ASN CA . 26734 1 371 . 1 1 49 49 ASN CB C 13 38.440 0.3 . 1 . . . . 49 ASN CB . 26734 1 372 . 1 1 49 49 ASN N N 15 113.691 0.3 . 1 . . . . 49 ASN N . 26734 1 373 . 1 1 49 49 ASN ND2 N 15 110.432 0.3 . 1 . . . . 49 ASN ND2 . 26734 1 374 . 1 1 50 50 ASN H H 1 7.854 0.020 . 1 . . . . 50 ASN H . 26734 1 375 . 1 1 50 50 ASN HA H 1 4.216 0.020 . 1 . . . . 50 ASN HA . 26734 1 376 . 1 1 50 50 ASN HB2 H 1 2.914 0.020 . 2 . . . . 50 ASN HB2 . 26734 1 377 . 1 1 50 50 ASN HB3 H 1 2.722 0.020 . 2 . . . . 50 ASN HB3 . 26734 1 378 . 1 1 50 50 ASN HD21 H 1 7.529 0.020 . 1 . . . . 50 ASN HD21 . 26734 1 379 . 1 1 50 50 ASN HD22 H 1 6.728 0.020 . 1 . . . . 50 ASN HD22 . 26734 1 380 . 1 1 50 50 ASN CA C 13 54.345 0.3 . 1 . . . . 50 ASN CA . 26734 1 381 . 1 1 50 50 ASN CB C 13 36.942 0.3 . 1 . . . . 50 ASN CB . 26734 1 382 . 1 1 50 50 ASN N N 15 117.275 0.3 . 1 . . . . 50 ASN N . 26734 1 383 . 1 1 50 50 ASN ND2 N 15 111.551 0.3 . 1 . . . . 50 ASN ND2 . 26734 1 384 . 1 1 51 51 ALA H H 1 7.865 0.020 . 1 . . . . 51 ALA H . 26734 1 385 . 1 1 51 51 ALA HA H 1 4.437 0.020 . 1 . . . . 51 ALA HA . 26734 1 386 . 1 1 51 51 ALA HB1 H 1 1.305 0.020 . 1 . . . . 51 ALA HB . 26734 1 387 . 1 1 51 51 ALA HB2 H 1 1.305 0.020 . 1 . . . . 51 ALA HB . 26734 1 388 . 1 1 51 51 ALA HB3 H 1 1.305 0.020 . 1 . . . . 51 ALA HB . 26734 1 389 . 1 1 51 51 ALA CA C 13 52.383 0.3 . 1 . . . . 51 ALA CA . 26734 1 390 . 1 1 51 51 ALA CB C 13 20.293 0.3 . 1 . . . . 51 ALA CB . 26734 1 391 . 1 1 51 51 ALA N N 15 120.994 0.3 . 1 . . . . 51 ALA N . 26734 1 392 . 1 1 52 52 VAL H H 1 8.430 0.020 . 1 . . . . 52 VAL H . 26734 1 393 . 1 1 52 52 VAL HA H 1 4.917 0.020 . 1 . . . . 52 VAL HA . 26734 1 394 . 1 1 52 52 VAL HB H 1 1.906 0.020 . 1 . . . . 52 VAL HB . 26734 1 395 . 1 1 52 52 VAL HG11 H 1 0.928 0.020 . 1 . . . . 52 VAL HG1 . 26734 1 396 . 1 1 52 52 VAL HG12 H 1 0.928 0.020 . 1 . . . . 52 VAL HG1 . 26734 1 397 . 1 1 52 52 VAL HG13 H 1 0.928 0.020 . 1 . . . . 52 VAL HG1 . 26734 1 398 . 1 1 52 52 VAL HG21 H 1 0.928 0.020 . 1 . . . . 52 VAL HG2 . 26734 1 399 . 1 1 52 52 VAL HG22 H 1 0.928 0.020 . 1 . . . . 52 VAL HG2 . 26734 1 400 . 1 1 52 52 VAL HG23 H 1 0.928 0.020 . 1 . . . . 52 VAL HG2 . 26734 1 401 . 1 1 52 52 VAL CA C 13 60.589 0.3 . 1 . . . . 52 VAL CA . 26734 1 402 . 1 1 52 52 VAL CB C 13 35.047 0.3 . 1 . . . . 52 VAL CB . 26734 1 403 . 1 1 52 52 VAL N N 15 126.119 0.3 . 1 . . . . 52 VAL N . 26734 1 404 . 1 1 54 54 CYS H H 1 8.685 0.020 . 1 . . . . 54 CYS H . 26734 1 405 . 1 1 54 54 CYS HA H 1 4.647 0.020 . 1 . . . . 54 CYS HA . 26734 1 406 . 1 1 54 54 CYS HB2 H 1 3.816 0.020 . 2 . . . . 54 CYS HB2 . 26734 1 407 . 1 1 54 54 CYS HB3 H 1 3.638 0.020 . 2 . . . . 54 CYS HB3 . 26734 1 408 . 1 1 54 54 CYS CA C 13 56.154 0.3 . 1 . . . . 54 CYS CA . 26734 1 409 . 1 1 54 54 CYS CB C 13 44.454 0.3 . 1 . . . . 54 CYS CB . 26734 1 410 . 1 1 54 54 CYS N N 15 120.485 0.3 . 1 . . . . 54 CYS N . 26734 1 stop_ save_