data_25957 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25957 _Entry.Title ; Structure of D19S variant of the 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 2016-01-28 _Entry.Original_release_date 2016-01-28 _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 ; This variant of Penicillium Antifungal Protein (PAF) is produced by a aspartic acid to serine mutation of residue 19. By this single residue exchange the antifungal function of the protein has been dramatically modified. ; _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 . . . . 25957 2 Gyula Batta . . . . 25957 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25957 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PAF . 25957 antifungal . 25957 'aspartic acid' . 25957 'point mutation' . 25957 serine . 25957 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25957 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 112 25957 '15N chemical shifts' 60 25957 '1H chemical shifts' 278 25957 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 . . 2017-01-12 . original BMRB . 25957 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19657 'Chemical shift list of 15N-13C labelled PAF with the native sequence' 25957 PDB 2MHV 'Structure of Penicillium antifungal protein (PAF) with the native sequence' 25957 PDB 2NB0 'BMRB Entry Tracking System' 25957 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25957 _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 . . . . 25957 1 2 Adam Fizil . . . . 25957 1 3 Laura Burtscher . . . . 25957 1 4 Istvan Komaromi . . . . 25957 1 5 Andras Czajlik . . . . 25957 1 6 Alberto Munoz . . . . 25957 1 7 Nikoletta Hegedus . . . . 25957 1 8 Nick Read . . . . 25957 1 9 Gyula Batta . . . . 25957 1 10 Florentine Marx . . . . 25957 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25957 _Assembly.ID 1 _Assembly.Name 'D19S variant of the Penicillium Antifungal Protein (PAF)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 PAFD19S 1 $PAFD19S A . yes native no no . . . 25957 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 . . . . . . . . . . 25957 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . 25957 1 3 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 54 54 SG . . . . . . . . . . 25957 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PAFD19S _Entity.Sf_category entity _Entity.Sf_framecode PAFD19S _Entity.Entry_ID 25957 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PAFD19S _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AKYTGKCTKSKNECKYKNSA GKDTFIKCPKFDNKKCTKDN NKCTVDTYNNAVDCD ; _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 man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6235.121 _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 . 25957 1 2 2 LYS . 25957 1 3 3 TYR . 25957 1 4 4 THR . 25957 1 5 5 GLY . 25957 1 6 6 LYS . 25957 1 7 7 CYS . 25957 1 8 8 THR . 25957 1 9 9 LYS . 25957 1 10 10 SER . 25957 1 11 11 LYS . 25957 1 12 12 ASN . 25957 1 13 13 GLU . 25957 1 14 14 CYS . 25957 1 15 15 LYS . 25957 1 16 16 TYR . 25957 1 17 17 LYS . 25957 1 18 18 ASN . 25957 1 19 19 SER . 25957 1 20 20 ALA . 25957 1 21 21 GLY . 25957 1 22 22 LYS . 25957 1 23 23 ASP . 25957 1 24 24 THR . 25957 1 25 25 PHE . 25957 1 26 26 ILE . 25957 1 27 27 LYS . 25957 1 28 28 CYS . 25957 1 29 29 PRO . 25957 1 30 30 LYS . 25957 1 31 31 PHE . 25957 1 32 32 ASP . 25957 1 33 33 ASN . 25957 1 34 34 LYS . 25957 1 35 35 LYS . 25957 1 36 36 CYS . 25957 1 37 37 THR . 25957 1 38 38 LYS . 25957 1 39 39 ASP . 25957 1 40 40 ASN . 25957 1 41 41 ASN . 25957 1 42 42 LYS . 25957 1 43 43 CYS . 25957 1 44 44 THR . 25957 1 45 45 VAL . 25957 1 46 46 ASP . 25957 1 47 47 THR . 25957 1 48 48 TYR . 25957 1 49 49 ASN . 25957 1 50 50 ASN . 25957 1 51 51 ALA . 25957 1 52 52 VAL . 25957 1 53 53 ASP . 25957 1 54 54 CYS . 25957 1 55 55 ASP . 25957 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 25957 1 . LYS 2 2 25957 1 . TYR 3 3 25957 1 . THR 4 4 25957 1 . GLY 5 5 25957 1 . LYS 6 6 25957 1 . CYS 7 7 25957 1 . THR 8 8 25957 1 . LYS 9 9 25957 1 . SER 10 10 25957 1 . LYS 11 11 25957 1 . ASN 12 12 25957 1 . GLU 13 13 25957 1 . CYS 14 14 25957 1 . LYS 15 15 25957 1 . TYR 16 16 25957 1 . LYS 17 17 25957 1 . ASN 18 18 25957 1 . SER 19 19 25957 1 . ALA 20 20 25957 1 . GLY 21 21 25957 1 . LYS 22 22 25957 1 . ASP 23 23 25957 1 . THR 24 24 25957 1 . PHE 25 25 25957 1 . ILE 26 26 25957 1 . LYS 27 27 25957 1 . CYS 28 28 25957 1 . PRO 29 29 25957 1 . LYS 30 30 25957 1 . PHE 31 31 25957 1 . ASP 32 32 25957 1 . ASN 33 33 25957 1 . LYS 34 34 25957 1 . LYS 35 35 25957 1 . CYS 36 36 25957 1 . THR 37 37 25957 1 . LYS 38 38 25957 1 . ASP 39 39 25957 1 . ASN 40 40 25957 1 . ASN 41 41 25957 1 . LYS 42 42 25957 1 . CYS 43 43 25957 1 . THR 44 44 25957 1 . VAL 45 45 25957 1 . ASP 46 46 25957 1 . THR 47 47 25957 1 . TYR 48 48 25957 1 . ASN 49 49 25957 1 . ASN 50 50 25957 1 . ALA 51 51 25957 1 . VAL 52 52 25957 1 . ASP 53 53 25957 1 . CYS 54 54 25957 1 . ASP 55 55 25957 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 25957 _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 $PAFD19S . 5076 organism . 'Penicillium chrisogenum' ascomycetes . . Eukaryota Fungi Penicillium chrisogenum . . . . . . . . . . . . . 25957 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 25957 _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 $PAFD19S . 'recombinant technology' 'Penicillium chrisogenum' . . . Penicillium chrisogenum . . . . . . pSK275 . . . 25957 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25957 _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 PAFD19S '[U-100% 15N]' . . 1 $PAFD19S . . 1.7 . . mM . . . . 25957 1 2 D2O [U-2H] . . . . . . 5 . . v/v . . . . 25957 1 3 H2O 'natural abundance' . . . . . . 95 . . v/v . . . . 25957 1 4 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 25957 1 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25957 1 6 'potassium phosphate' 'natural abundance' . . . . . . 0.04 . . % . . . . 25957 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 25957 _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' 0.02 . M 25957 1 pH 5.8 . pH 25957 1 pressure 1 . atm 25957 1 temperature 298 . K 25957 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25957 _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' . . 25957 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25957 1 processing 25957 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25957 _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' . . 25957 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25957 2 'data analysis' 25957 2 'peak picking' 25957 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25957 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 25957 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25957 3 stop_ save_ save_ATNOS-CANDID _Software.Sf_category software _Software.Sf_framecode ATNOS-CANDID _Software.Entry_ID 25957 _Software.ID 4 _Software.Name ATNOS-CANDID _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 25957 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25957 4 'peak picking' 25957 4 'structure solution' 25957 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25957 _Software.ID 5 _Software.Name TALOS _Software.Version 'Talos +' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25957 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25957 5 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 25957 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25957 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 25957 _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 . . . 25957 1 2 spectrometer_2 Bruker DRX . 700 . . . 25957 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 25957 _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 . . . . . . . . . . . . . . . . 25957 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25957 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25957 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25957 1 5 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25957 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25957 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25957 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25957 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25957 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 25957 _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 . . . . . 25957 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25957 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25957 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 25957 _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' . . . 25957 1 2 '2D 1H-13C HSQC' . . . 25957 1 3 '2D 1H-1H TOCSY' . . . 25957 1 4 '2D 1H-1H NOESY' . . . 25957 1 5 '3D HNHA' . . . 25957 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 . . 25957 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 8.204 0.020 . 1 . . . A 2 LYS H . 25957 1 2 . 1 1 2 2 LYS HA H 1 4.693 0.020 . 1 . . . A 2 LYS HA . 25957 1 3 . 1 1 2 2 LYS HB2 H 1 1.462 0.020 . 1 . . . A 2 LYS HB2 . 25957 1 4 . 1 1 2 2 LYS HB3 H 1 1.462 0.020 . 1 . . . A 2 LYS HB3 . 25957 1 5 . 1 1 2 2 LYS HG2 H 1 1.225 0.020 . 1 . . . A 2 LYS HG2 . 25957 1 6 . 1 1 2 2 LYS HG3 H 1 1.225 0.020 . 1 . . . A 2 LYS HG3 . 25957 1 7 . 1 1 2 2 LYS HZ1 H 1 5.238 0.020 . 1 . . . A 2 LYS HZ1 . 25957 1 8 . 1 1 2 2 LYS HZ2 H 1 5.238 0.020 . 1 . . . A 2 LYS HZ2 . 25957 1 9 . 1 1 2 2 LYS HZ3 H 1 5.238 0.020 . 1 . . . A 2 LYS HZ3 . 25957 1 10 . 1 1 2 2 LYS CG C 13 25.275 0.3 . 1 . . . A 2 LYS CG . 25957 1 11 . 1 1 2 2 LYS N N 15 119.884 0.3 . 1 . . . A 2 LYS N . 25957 1 12 . 1 1 3 3 TYR H H 1 8.958 0.020 . 1 . . . A 3 TYR H . 25957 1 13 . 1 1 3 3 TYR HA H 1 4.84 0.020 . 1 . . . A 3 TYR HA . 25957 1 14 . 1 1 3 3 TYR HB2 H 1 2.867 0.020 . 2 . . . A 3 TYR HB2 . 25957 1 15 . 1 1 3 3 TYR HB3 H 1 1.897 0.020 . 2 . . . A 3 TYR HB3 . 25957 1 16 . 1 1 3 3 TYR CA C 13 56.414 0.3 . 1 . . . A 3 TYR CA . 25957 1 17 . 1 1 3 3 TYR CB C 13 42.293 0.3 . 1 . . . A 3 TYR CB . 25957 1 18 . 1 1 3 3 TYR N N 15 122.994 0.3 . 1 . . . A 3 TYR N . 25957 1 19 . 1 1 4 4 THR H H 1 8.859 0.020 . 1 . . . A 4 THR H . 25957 1 20 . 1 1 4 4 THR HA H 1 5.047 0.020 . 1 . . . A 4 THR HA . 25957 1 21 . 1 1 4 4 THR HB H 1 4.067 0.020 . 1 . . . A 4 THR HB . 25957 1 22 . 1 1 4 4 THR HG21 H 1 1.278 0.020 . 1 . . . A 4 THR HG21 . 25957 1 23 . 1 1 4 4 THR HG22 H 1 1.278 0.020 . 1 . . . A 4 THR HG22 . 25957 1 24 . 1 1 4 4 THR HG23 H 1 1.278 0.020 . 1 . . . A 4 THR HG23 . 25957 1 25 . 1 1 4 4 THR CA C 13 61.471 0.3 . 1 . . . A 4 THR CA . 25957 1 26 . 1 1 4 4 THR CB C 13 70.39 0.3 . 1 . . . A 4 THR CB . 25957 1 27 . 1 1 4 4 THR N N 15 116.889 0.3 . 1 . . . A 4 THR N . 25957 1 28 . 1 1 5 5 GLY H H 1 9.107 0.020 . 1 . . . A 5 GLY H . 25957 1 29 . 1 1 5 5 GLY HA2 H 1 4.625 0.020 . 2 . . . A 5 GLY HA2 . 25957 1 30 . 1 1 5 5 GLY HA3 H 1 3.993 0.020 . 2 . . . A 5 GLY HA3 . 25957 1 31 . 1 1 5 5 GLY CA C 13 44.752 0.3 . 1 . . . A 5 GLY CA . 25957 1 32 . 1 1 5 5 GLY N N 15 115.377 0.3 . 1 . . . A 5 GLY N . 25957 1 33 . 1 1 6 6 LYS H H 1 8.391 0.020 . 1 . . . A 6 LYS H . 25957 1 34 . 1 1 6 6 LYS HA H 1 5.393 0.020 . 1 . . . A 6 LYS HA . 25957 1 35 . 1 1 6 6 LYS HB2 H 1 1.648 0.020 . 1 . . . A 6 LYS HB2 . 25957 1 36 . 1 1 6 6 LYS HB3 H 1 1.648 0.020 . 1 . . . A 6 LYS HB3 . 25957 1 37 . 1 1 6 6 LYS HG2 H 1 1.37 0.020 . 2 . . . A 6 LYS HG2 . 25957 1 38 . 1 1 6 6 LYS HG3 H 1 1.233 0.020 . 2 . . . A 6 LYS HG3 . 25957 1 39 . 1 1 6 6 LYS CA C 13 54.253 0.3 . 1 . . . A 6 LYS CA . 25957 1 40 . 1 1 6 6 LYS CB C 13 37.641 0.3 . 1 . . . A 6 LYS CB . 25957 1 41 . 1 1 6 6 LYS CG C 13 25.311 0.3 . 1 . . . A 6 LYS CG . 25957 1 42 . 1 1 6 6 LYS N N 15 121.194 0.3 . 1 . . . A 6 LYS N . 25957 1 43 . 1 1 7 7 CYS H H 1 9.802 0.020 . 1 . . . A 7 CYS H . 25957 1 44 . 1 1 7 7 CYS HA H 1 6.35 0.020 . 1 . . . A 7 CYS HA . 25957 1 45 . 1 1 7 7 CYS HB2 H 1 3.35 0.020 . 2 . . . A 7 CYS HB2 . 25957 1 46 . 1 1 7 7 CYS HB3 H 1 2.871 0.020 . 2 . . . A 7 CYS HB3 . 25957 1 47 . 1 1 7 7 CYS CA C 13 53.048 0.3 . 1 . . . A 7 CYS CA . 25957 1 48 . 1 1 7 7 CYS CB C 13 45.263 0.3 . 1 . . . A 7 CYS CB . 25957 1 49 . 1 1 7 7 CYS N N 15 122.568 0.3 . 1 . . . A 7 CYS N . 25957 1 50 . 1 1 8 8 THR H H 1 8.627 0.020 . 1 . . . A 8 THR H . 25957 1 51 . 1 1 8 8 THR HA H 1 4.715 0.020 . 1 . . . A 8 THR HA . 25957 1 52 . 1 1 8 8 THR HB H 1 4.121 0.020 . 1 . . . A 8 THR HB . 25957 1 53 . 1 1 8 8 THR HG21 H 1 1.266 0.020 . 1 . . . A 8 THR HG1 . 25957 1 54 . 1 1 8 8 THR HG22 H 1 1.266 0.020 . 1 . . . A 8 THR HG1 . 25957 1 55 . 1 1 8 8 THR HG23 H 1 1.266 0.020 . 1 . . . A 8 THR HG1 . 25957 1 56 . 1 1 8 8 THR CA C 13 59.952 0.3 . 1 . . . A 8 THR CA . 25957 1 57 . 1 1 8 8 THR CB C 13 71.034 0.3 . 1 . . . A 8 THR CB . 25957 1 58 . 1 1 8 8 THR N N 15 112.882 0.3 . 1 . . . A 8 THR N . 25957 1 59 . 1 1 9 9 LYS H H 1 8.919 0.020 . 1 . . . A 9 LYS H . 25957 1 60 . 1 1 9 9 LYS HA H 1 3.576 0.020 . 1 . . . A 9 LYS HA . 25957 1 61 . 1 1 9 9 LYS HB2 H 1 1.731 0.020 . 1 . . . A 9 LYS HB2 . 25957 1 62 . 1 1 9 9 LYS HD2 H 1 1.501 0.020 . 1 . . . A 9 LYS HD2 . 25957 1 63 . 1 1 9 9 LYS HD3 H 1 1.501 0.020 . 1 . . . A 9 LYS HD3 . 25957 1 64 . 1 1 9 9 LYS CA C 13 59.839 0.3 . 1 . . . A 9 LYS CA . 25957 1 65 . 1 1 9 9 LYS CB C 13 33.736 0.3 . 1 . . . A 9 LYS CB . 25957 1 66 . 1 1 9 9 LYS N N 15 127.151 0.3 . 1 . . . A 9 LYS N . 25957 1 67 . 1 1 10 10 SER H H 1 9.376 0.020 . 1 . . . A 10 SER H . 25957 1 68 . 1 1 10 10 SER HA H 1 4.695 0.020 . 1 . . . A 10 SER HA . 25957 1 69 . 1 1 10 10 SER HB2 H 1 4.018 0.020 . 2 . . . A 10 SER HB2 . 25957 1 70 . 1 1 10 10 SER HB3 H 1 3.853 0.020 . 2 . . . A 10 SER HB3 . 25957 1 71 . 1 1 10 10 SER CB C 13 61.749 0.3 . 1 . . . A 10 SER CB . 25957 1 72 . 1 1 10 10 SER N N 15 116.36 0.3 . 1 . . . A 10 SER N . 25957 1 73 . 1 1 11 11 LYS H H 1 7.088 0.020 . 1 . . . A 11 LYS H . 25957 1 74 . 1 1 11 11 LYS HA H 1 4.182 0.020 . 1 . . . A 11 LYS HA . 25957 1 75 . 1 1 11 11 LYS HB2 H 1 1.71 0.020 . 2 . . . A 11 LYS HB2 . 25957 1 76 . 1 1 11 11 LYS HB3 H 1 1.37 0.020 . 2 . . . A 11 LYS HB3 . 25957 1 77 . 1 1 11 11 LYS CA C 13 55.96 0.3 . 1 . . . A 11 LYS CA . 25957 1 78 . 1 1 11 11 LYS CB C 13 33.248 0.3 . 1 . . . A 11 LYS CB . 25957 1 79 . 1 1 11 11 LYS N N 15 116.973 0.3 . 1 . . . A 11 LYS N . 25957 1 80 . 1 1 12 12 ASN H H 1 7.592 0.020 . 1 . . . A 12 ASN H . 25957 1 81 . 1 1 12 12 ASN HA H 1 4.595 0.020 . 1 . . . A 12 ASN HA . 25957 1 82 . 1 1 12 12 ASN HB2 H 1 3.171 0.020 . 2 . . . A 12 ASN HB2 . 25957 1 83 . 1 1 12 12 ASN HB3 H 1 2.252 0.020 . 2 . . . A 12 ASN HB3 . 25957 1 84 . 1 1 12 12 ASN HD21 H 1 6.985 0.020 . 1 . . . A 12 ASN HD21 . 25957 1 85 . 1 1 12 12 ASN HD22 H 1 6.198 0.020 . 1 . . . A 12 ASN HD22 . 25957 1 86 . 1 1 12 12 ASN CA C 13 53.551 0.3 . 1 . . . A 12 ASN CA . 25957 1 87 . 1 1 12 12 ASN CB C 13 37.175 0.3 . 1 . . . A 12 ASN CB . 25957 1 88 . 1 1 12 12 ASN N N 15 120.352 0.3 . 1 . . . A 12 ASN N . 25957 1 89 . 1 1 12 12 ASN ND2 N 15 110.487 0.3 . 1 . . . A 12 ASN ND2 . 25957 1 90 . 1 1 13 13 GLU H H 1 7.234 0.020 . 1 . . . A 13 GLU H . 25957 1 91 . 1 1 13 13 GLU HA H 1 4.886 0.020 . 1 . . . A 13 GLU HA . 25957 1 92 . 1 1 13 13 GLU HB2 H 1 1.74 0.020 . 1 . . . A 13 GLU HB2 . 25957 1 93 . 1 1 13 13 GLU HB3 H 1 1.74 0.020 . 1 . . . A 13 GLU HB3 . 25957 1 94 . 1 1 13 13 GLU HG2 H 1 2.073 0.020 . 2 . . . A 13 GLU HG2 . 25957 1 95 . 1 1 13 13 GLU HG3 H 1 1.927 0.020 . 2 . . . A 13 GLU HG3 . 25957 1 96 . 1 1 13 13 GLU CA C 13 54.824 0.3 . 1 . . . A 13 GLU CA . 25957 1 97 . 1 1 13 13 GLU CB C 13 35.167 0.3 . 1 . . . A 13 GLU CB . 25957 1 98 . 1 1 13 13 GLU CG C 13 36.636 0.3 . 1 . . . A 13 GLU CG . 25957 1 99 . 1 1 13 13 GLU N N 15 114.681 0.3 . 1 . . . A 13 GLU N . 25957 1 100 . 1 1 14 14 CYS H H 1 9.649 0.020 . 1 . . . A 14 CYS H . 25957 1 101 . 1 1 14 14 CYS HA H 1 4.647 0.020 . 1 . . . A 14 CYS HA . 25957 1 102 . 1 1 14 14 CYS HB2 H 1 2.892 0.020 . 2 . . . A 14 CYS HB2 . 25957 1 103 . 1 1 14 14 CYS HB3 H 1 2.583 0.020 . 2 . . . A 14 CYS HB3 . 25957 1 104 . 1 1 14 14 CYS CA C 13 53.777 0.3 . 1 . . . A 14 CYS CA . 25957 1 105 . 1 1 14 14 CYS CB C 13 42.136 0.3 . 1 . . . A 14 CYS CB . 25957 1 106 . 1 1 14 14 CYS N N 15 123.347 0.3 . 1 . . . A 14 CYS N . 25957 1 107 . 1 1 15 15 LYS H H 1 8.65 0.020 . 1 . . . A 15 LYS H . 25957 1 108 . 1 1 15 15 LYS HA H 1 4.948 0.020 . 1 . . . A 15 LYS HA . 25957 1 109 . 1 1 15 15 LYS HB2 H 1 1.447 0.020 . 1 . . . A 15 LYS HB2 . 25957 1 110 . 1 1 15 15 LYS HB3 H 1 1.447 0.020 . 1 . . . A 15 LYS HB3 . 25957 1 111 . 1 1 15 15 LYS HG2 H 1 0.587 0.020 . 2 . . . A 15 LYS HG2 . 25957 1 112 . 1 1 15 15 LYS HG3 H 1 0.216 0.020 . 2 . . . A 15 LYS HG3 . 25957 1 113 . 1 1 15 15 LYS HD2 H 1 1.745 0.020 . 1 . . . A 15 LYS HD2 . 25957 1 114 . 1 1 15 15 LYS HD3 H 1 1.745 0.020 . 1 . . . A 15 LYS HD3 . 25957 1 115 . 1 1 15 15 LYS CA C 13 54.358 0.3 . 1 . . . A 15 LYS CA . 25957 1 116 . 1 1 15 15 LYS CB C 13 34.313 0.3 . 1 . . . A 15 LYS CB . 25957 1 117 . 1 1 15 15 LYS CG C 13 24.095 0.3 . 1 . . . A 15 LYS CG . 25957 1 118 . 1 1 15 15 LYS N N 15 130.816 0.3 . 1 . . . A 15 LYS N . 25957 1 119 . 1 1 16 16 TYR H H 1 8.995 0.020 . 1 . . . A 16 TYR H . 25957 1 120 . 1 1 16 16 TYR HA H 1 4.934 0.020 . 1 . . . A 16 TYR HA . 25957 1 121 . 1 1 16 16 TYR HB2 H 1 2.625 0.020 . 2 . . . A 16 TYR HB2 . 25957 1 122 . 1 1 16 16 TYR HB3 H 1 2.334 0.020 . 2 . . . A 16 TYR HB3 . 25957 1 123 . 1 1 16 16 TYR CA C 13 54.796 0.3 . 1 . . . A 16 TYR CA . 25957 1 124 . 1 1 16 16 TYR CB C 13 41.201 0.3 . 1 . . . A 16 TYR CB . 25957 1 125 . 1 1 16 16 TYR N N 15 126.576 0.3 . 1 . . . A 16 TYR N . 25957 1 126 . 1 1 17 17 LYS H H 1 8.399 0.020 . 1 . . . A 17 LYS H . 25957 1 127 . 1 1 17 17 LYS HA H 1 4.403 0.020 . 1 . . . A 17 LYS HA . 25957 1 128 . 1 1 17 17 LYS HB2 H 1 1.657 0.020 . 2 . . . A 17 LYS HB2 . 25957 1 129 . 1 1 17 17 LYS HB3 H 1 1.44 0.020 . 2 . . . A 17 LYS HB3 . 25957 1 130 . 1 1 17 17 LYS HG2 H 1 1.205 0.020 . 1 . . . A 17 LYS HG2 . 25957 1 131 . 1 1 17 17 LYS HG3 H 1 1.205 0.020 . 1 . . . A 17 LYS HG3 . 25957 1 132 . 1 1 17 17 LYS CA C 13 54.49 0.3 . 1 . . . A 17 LYS CA . 25957 1 133 . 1 1 17 17 LYS CB C 13 32.783 0.3 . 1 . . . A 17 LYS CB . 25957 1 134 . 1 1 17 17 LYS N N 15 120.916 0.3 . 1 . . . A 17 LYS N . 25957 1 135 . 1 1 18 18 ASN H H 1 7.735 0.020 . 1 . . . A 18 ASN H . 25957 1 136 . 1 1 18 18 ASN HA H 1 4.019 0.020 . 1 . . . A 18 ASN HA . 25957 1 137 . 1 1 18 18 ASN HB2 H 1 3.394 0.020 . 2 . . . A 18 ASN HB2 . 25957 1 138 . 1 1 18 18 ASN HB3 H 1 2.571 0.020 . 2 . . . A 18 ASN HB3 . 25957 1 139 . 1 1 18 18 ASN HD21 H 1 7.345 0.020 . 1 . . . A 18 ASN HD21 . 25957 1 140 . 1 1 18 18 ASN HD22 H 1 6.784 0.020 . 1 . . . A 18 ASN HD22 . 25957 1 141 . 1 1 18 18 ASN CA C 13 50.961 0.3 . 1 . . . A 18 ASN CA . 25957 1 142 . 1 1 18 18 ASN CB C 13 37.924 0.3 . 1 . . . A 18 ASN CB . 25957 1 143 . 1 1 18 18 ASN N N 15 122.206 0.3 . 1 . . . A 18 ASN N . 25957 1 144 . 1 1 18 18 ASN ND2 N 15 111.09 0.3 . 1 . . . A 18 ASN ND2 . 25957 1 145 . 1 1 19 19 SER H H 1 8.196 0.020 . 1 . . . A 19 SER H . 25957 1 146 . 1 1 19 19 SER HA H 1 4.695 0.020 . 1 . . . A 19 SER HA . 25957 1 147 . 1 1 19 19 SER HB2 H 1 4.218 0.020 . 1 . . . A 19 SER HB2 . 25957 1 148 . 1 1 19 19 SER HB3 H 1 4.218 0.020 . 1 . . . A 19 SER HB3 . 25957 1 149 . 1 1 19 19 SER CB C 13 63.217 0.3 . 1 . . . A 19 SER CB . 25957 1 150 . 1 1 19 19 SER N N 15 113.607 0.3 . 1 . . . A 19 SER N . 25957 1 151 . 1 1 20 20 ALA H H 1 7.409 0.020 . 1 . . . A 20 ALA H . 25957 1 152 . 1 1 20 20 ALA HA H 1 4.463 0.020 . 1 . . . A 20 ALA HA . 25957 1 153 . 1 1 20 20 ALA HB1 H 1 1.354 0.020 . 1 . . . A 20 ALA HB1 . 25957 1 154 . 1 1 20 20 ALA HB2 H 1 1.354 0.020 . 1 . . . A 20 ALA HB2 . 25957 1 155 . 1 1 20 20 ALA HB3 H 1 1.354 0.020 . 1 . . . A 20 ALA HB3 . 25957 1 156 . 1 1 20 20 ALA CA C 13 51.511 0.3 . 1 . . . A 20 ALA CA . 25957 1 157 . 1 1 20 20 ALA CB C 13 18.833 0.3 . 1 . . . A 20 ALA CB . 25957 1 158 . 1 1 20 20 ALA N N 15 123.347 0.3 . 1 . . . A 20 ALA N . 25957 1 159 . 1 1 21 21 GLY H H 1 8.162 0.020 . 1 . . . A 21 GLY H . 25957 1 160 . 1 1 21 21 GLY HA2 H 1 4.093 0.020 . 2 . . . A 21 GLY HA2 . 25957 1 161 . 1 1 21 21 GLY HA3 H 1 3.513 0.020 . 2 . . . A 21 GLY HA3 . 25957 1 162 . 1 1 21 21 GLY CA C 13 45.448 0.3 . 1 . . . A 21 GLY CA . 25957 1 163 . 1 1 21 21 GLY N N 15 107.557 0.3 . 1 . . . A 21 GLY N . 25957 1 164 . 1 1 22 22 LYS H H 1 7.621 0.020 . 1 . . . A 22 LYS H . 25957 1 165 . 1 1 22 22 LYS HA H 1 4.327 0.020 . 1 . . . A 22 LYS HA . 25957 1 166 . 1 1 22 22 LYS HB2 H 1 1.503 0.020 . 1 . . . A 22 LYS HB2 . 25957 1 167 . 1 1 22 22 LYS HB3 H 1 1.503 0.020 . 1 . . . A 22 LYS HB3 . 25957 1 168 . 1 1 22 22 LYS HG2 H 1 1.211 0.020 . 1 . . . A 22 LYS HG2 . 25957 1 169 . 1 1 22 22 LYS HG3 H 1 1.211 0.020 . 1 . . . A 22 LYS HG3 . 25957 1 170 . 1 1 22 22 LYS CA C 13 54.33 0.3 . 1 . . . A 22 LYS CA . 25957 1 171 . 1 1 22 22 LYS CB C 13 32.778 0.3 . 1 . . . A 22 LYS CB . 25957 1 172 . 1 1 22 22 LYS CG C 13 21.966 0.3 . 1 . . . A 22 LYS CG . 25957 1 173 . 1 1 22 22 LYS N N 15 120.341 0.3 . 1 . . . A 22 LYS N . 25957 1 174 . 1 1 23 23 ASP H H 1 8.636 0.020 . 1 . . . A 23 ASP H . 25957 1 175 . 1 1 23 23 ASP HA H 1 4.319 0.020 . 1 . . . A 23 ASP HA . 25957 1 176 . 1 1 23 23 ASP HB2 H 1 2.417 0.020 . 2 . . . A 23 ASP HB2 . 25957 1 177 . 1 1 23 23 ASP HB3 H 1 1.884 0.020 . 2 . . . A 23 ASP HB3 . 25957 1 178 . 1 1 23 23 ASP CA C 13 55.687 0.3 . 1 . . . A 23 ASP CA . 25957 1 179 . 1 1 23 23 ASP CB C 13 40.724 0.3 . 1 . . . A 23 ASP CB . 25957 1 180 . 1 1 23 23 ASP N N 15 126.799 0.3 . 1 . . . A 23 ASP N . 25957 1 181 . 1 1 24 24 THR H H 1 8.791 0.020 . 1 . . . A 24 THR H . 25957 1 182 . 1 1 24 24 THR HA H 1 4.045 0.020 . 1 . . . A 24 THR HA . 25957 1 183 . 1 1 24 24 THR HB H 1 2.352 0.020 . 1 . . . A 24 THR HB . 25957 1 184 . 1 1 24 24 THR HG21 H 1 0.83 0.020 . 1 . . . A 24 THR HG21 . 25957 1 185 . 1 1 24 24 THR HG22 H 1 0.83 0.020 . 1 . . . A 24 THR HG22 . 25957 1 186 . 1 1 24 24 THR HG23 H 1 0.83 0.020 . 1 . . . A 24 THR HG23 . 25957 1 187 . 1 1 24 24 THR CA C 13 61.839 0.3 . 1 . . . A 24 THR CA . 25957 1 188 . 1 1 24 24 THR CB C 13 70.615 0.3 . 1 . . . A 24 THR CB . 25957 1 189 . 1 1 24 24 THR N N 15 122.688 0.3 . 1 . . . A 24 THR N . 25957 1 190 . 1 1 25 25 PHE H H 1 8.316 0.020 . 1 . . . A 25 PHE H . 25957 1 191 . 1 1 25 25 PHE HB2 H 1 2.691 0.020 . 1 . . . A 25 PHE HB2 . 25957 1 192 . 1 1 25 25 PHE HB3 H 1 2.691 0.020 . 1 . . . A 25 PHE HB3 . 25957 1 193 . 1 1 25 25 PHE CA C 13 56.294 0.3 . 1 . . . A 25 PHE CA . 25957 1 194 . 1 1 25 25 PHE CB C 13 41.891 0.3 . 1 . . . A 25 PHE CB . 25957 1 195 . 1 1 25 25 PHE N N 15 122.187 0.3 . 1 . . . A 25 PHE N . 25957 1 196 . 1 1 26 26 ILE H H 1 9.104 0.020 . 1 . . . A 26 ILE H . 25957 1 197 . 1 1 26 26 ILE HA H 1 4.626 0.020 . 1 . . . A 26 ILE HA . 25957 1 198 . 1 1 26 26 ILE HB H 1 1.813 0.020 . 1 . . . A 26 ILE HB . 25957 1 199 . 1 1 26 26 ILE HG12 H 1 1.364 0.020 . 1 . . . A 26 ILE HG12 . 25957 1 200 . 1 1 26 26 ILE HG13 H 1 1.364 0.020 . 1 . . . A 26 ILE HG13 . 25957 1 201 . 1 1 26 26 ILE HG21 H 1 0.831 0.020 . 1 . . . A 26 ILE HG21 . 25957 1 202 . 1 1 26 26 ILE HG22 H 1 0.831 0.020 . 1 . . . A 26 ILE HG22 . 25957 1 203 . 1 1 26 26 ILE HG23 H 1 0.831 0.020 . 1 . . . A 26 ILE HG23 . 25957 1 204 . 1 1 26 26 ILE CA C 13 59.686 0.3 . 1 . . . A 26 ILE CA . 25957 1 205 . 1 1 26 26 ILE CB C 13 42.156 0.3 . 1 . . . A 26 ILE CB . 25957 1 206 . 1 1 26 26 ILE CG1 C 13 28.618 0.3 . 1 . . . A 26 ILE CG1 . 25957 1 207 . 1 1 26 26 ILE CG2 C 13 20.705 0.3 . 1 . . . A 26 ILE CG2 . 25957 1 208 . 1 1 26 26 ILE N N 15 123.106 0.3 . 1 . . . A 26 ILE N . 25957 1 209 . 1 1 27 27 LYS H H 1 8.317 0.020 . 1 . . . A 27 LYS H . 25957 1 210 . 1 1 27 27 LYS HA H 1 4.217 0.020 . 1 . . . A 27 LYS HA . 25957 1 211 . 1 1 27 27 LYS HB2 H 1 2 0.020 . 2 . . . A 27 LYS HB2 . 25957 1 212 . 1 1 27 27 LYS HB3 H 1 1.747 0.020 . 2 . . . A 27 LYS HB3 . 25957 1 213 . 1 1 27 27 LYS HG3 H 1 1.57 0.020 . 1 . . . A 27 LYS HG3 . 25957 1 214 . 1 1 27 27 LYS CA C 13 57.851 0.3 . 1 . . . A 27 LYS CA . 25957 1 215 . 1 1 27 27 LYS CB C 13 32.243 0.3 . 1 . . . A 27 LYS CB . 25957 1 216 . 1 1 27 27 LYS CG C 13 25.048 0.3 . 1 . . . A 27 LYS CG . 25957 1 217 . 1 1 27 27 LYS N N 15 127.012 0.3 . 1 . . . A 27 LYS N . 25957 1 218 . 1 1 28 28 CYS H H 1 8.402 0.020 . 1 . . . A 28 CYS H . 25957 1 219 . 1 1 28 28 CYS HA H 1 4.563 0.020 . 1 . . . A 28 CYS HA . 25957 1 220 . 1 1 28 28 CYS HB2 H 1 3.128 0.020 . 2 . . . A 28 CYS HB2 . 25957 1 221 . 1 1 28 28 CYS HB3 H 1 2.815 0.020 . 2 . . . A 28 CYS HB3 . 25957 1 222 . 1 1 28 28 CYS CA C 13 56.607 0.3 . 1 . . . A 28 CYS CA . 25957 1 223 . 1 1 28 28 CYS CB C 13 41.134 0.3 . 1 . . . A 28 CYS CB . 25957 1 224 . 1 1 28 28 CYS N N 15 119.357 0.3 . 1 . . . A 28 CYS N . 25957 1 225 . 1 1 30 30 LYS H H 1 8.007 0.020 . 1 . . . A 30 LYS H . 25957 1 226 . 1 1 30 30 LYS HA H 1 3.975 0.020 . 1 . . . A 30 LYS HA . 25957 1 227 . 1 1 30 30 LYS HB2 H 1 1.497 0.020 . 1 . . . A 30 LYS HB2 . 25957 1 228 . 1 1 30 30 LYS HB3 H 1 1.497 0.020 . 1 . . . A 30 LYS HB3 . 25957 1 229 . 1 1 30 30 LYS HG2 H 1 0.985 0.020 . 1 . . . A 30 LYS HG2 . 25957 1 230 . 1 1 30 30 LYS HG3 H 1 0.985 0.020 . 1 . . . A 30 LYS HG3 . 25957 1 231 . 1 1 30 30 LYS HZ1 H 1 4.67 0.020 . 1 . . . A 30 LYS HZ1 . 25957 1 232 . 1 1 30 30 LYS HZ2 H 1 4.67 0.020 . 1 . . . A 30 LYS HZ2 . 25957 1 233 . 1 1 30 30 LYS HZ3 H 1 4.67 0.020 . 1 . . . A 30 LYS HZ3 . 25957 1 234 . 1 1 30 30 LYS CA C 13 56.189 0.3 . 1 . . . A 30 LYS CA . 25957 1 235 . 1 1 30 30 LYS CB C 13 32.781 0.3 . 1 . . . A 30 LYS CB . 25957 1 236 . 1 1 30 30 LYS CG C 13 24.267 0.3 . 1 . . . A 30 LYS CG . 25957 1 237 . 1 1 30 30 LYS N N 15 116.694 0.3 . 1 . . . A 30 LYS N . 25957 1 238 . 1 1 31 31 PHE H H 1 6.453 0.020 . 1 . . . A 31 PHE H . 25957 1 239 . 1 1 31 31 PHE HA H 1 4.502 0.020 . 1 . . . A 31 PHE HA . 25957 1 240 . 1 1 31 31 PHE HB2 H 1 3.422 0.020 . 2 . . . A 31 PHE HB2 . 25957 1 241 . 1 1 31 31 PHE HB3 H 1 2.57 0.020 . 2 . . . A 31 PHE HB3 . 25957 1 242 . 1 1 31 31 PHE CA C 13 56.735 0.3 . 1 . . . A 31 PHE CA . 25957 1 243 . 1 1 31 31 PHE CB C 13 40.281 0.3 . 1 . . . A 31 PHE CB . 25957 1 244 . 1 1 31 31 PHE N N 15 117.093 0.3 . 1 . . . A 31 PHE N . 25957 1 245 . 1 1 32 32 ASP H H 1 8.788 0.020 . 1 . . . A 32 ASP H . 25957 1 246 . 1 1 32 32 ASP HA H 1 4.159 0.020 . 1 . . . A 32 ASP HA . 25957 1 247 . 1 1 32 32 ASP HB2 H 1 2.595 0.020 . 1 . . . A 32 ASP HB2 . 25957 1 248 . 1 1 32 32 ASP HB3 H 1 2.595 0.020 . 1 . . . A 32 ASP HB3 . 25957 1 249 . 1 1 32 32 ASP CB C 13 40.581 0.3 . 1 . . . A 32 ASP CB . 25957 1 250 . 1 1 32 32 ASP N N 15 121.556 0.3 . 1 . . . A 32 ASP N . 25957 1 251 . 1 1 33 33 ASN H H 1 8.446 0.020 . 1 . . . A 33 ASN H . 25957 1 252 . 1 1 33 33 ASN HA H 1 4.567 0.020 . 1 . . . A 33 ASN HA . 25957 1 253 . 1 1 33 33 ASN HB2 H 1 3.048 0.020 . 2 . . . A 33 ASN HB2 . 25957 1 254 . 1 1 33 33 ASN HB3 H 1 2.853 0.020 . 2 . . . A 33 ASN HB3 . 25957 1 255 . 1 1 33 33 ASN HD21 H 1 7.386 0.020 . 1 . . . A 33 ASN HD21 . 25957 1 256 . 1 1 33 33 ASN HD22 H 1 6.591 0.020 . 1 . . . A 33 ASN HD22 . 25957 1 257 . 1 1 33 33 ASN CA C 13 54.047 0.3 . 1 . . . A 33 ASN CA . 25957 1 258 . 1 1 33 33 ASN CB C 13 37.472 0.3 . 1 . . . A 33 ASN CB . 25957 1 259 . 1 1 33 33 ASN N N 15 113.28 0.3 . 1 . . . A 33 ASN N . 25957 1 260 . 1 1 33 33 ASN ND2 N 15 111.862 0.3 . 1 . . . A 33 ASN ND2 . 25957 1 261 . 1 1 34 34 LYS H H 1 7.652 0.020 . 1 . . . A 34 LYS H . 25957 1 262 . 1 1 34 34 LYS HA H 1 4.846 0.020 . 1 . . . A 34 LYS HA . 25957 1 263 . 1 1 34 34 LYS HB2 H 1 2.208 0.020 . 2 . . . A 34 LYS HB2 . 25957 1 264 . 1 1 34 34 LYS HB3 H 1 1.554 0.020 . 2 . . . A 34 LYS HB3 . 25957 1 265 . 1 1 34 34 LYS HG2 H 1 1.418 0.020 . 1 . . . A 34 LYS HG2 . 25957 1 266 . 1 1 34 34 LYS HG3 H 1 1.418 0.020 . 1 . . . A 34 LYS HG3 . 25957 1 267 . 1 1 34 34 LYS CA C 13 55.209 0.3 . 1 . . . A 34 LYS CA . 25957 1 268 . 1 1 34 34 LYS CB C 13 35.446 0.3 . 1 . . . A 34 LYS CB . 25957 1 269 . 1 1 34 34 LYS CG C 13 24.641 0.3 . 1 . . . A 34 LYS CG . 25957 1 270 . 1 1 34 34 LYS N N 15 117.362 0.3 . 1 . . . A 34 LYS N . 25957 1 271 . 1 1 35 35 LYS H H 1 6.918 0.020 . 1 . . . A 35 LYS H . 25957 1 272 . 1 1 35 35 LYS HA H 1 4.512 0.020 . 1 . . . A 35 LYS HA . 25957 1 273 . 1 1 35 35 LYS HB2 H 1 1.687 0.020 . 2 . . . A 35 LYS HB2 . 25957 1 274 . 1 1 35 35 LYS HB3 H 1 1.286 0.020 . 2 . . . A 35 LYS HB3 . 25957 1 275 . 1 1 35 35 LYS HG2 H 1 0.957 0.020 . 1 . . . A 35 LYS HG2 . 25957 1 276 . 1 1 35 35 LYS HG3 H 1 0.957 0.020 . 1 . . . A 35 LYS HG3 . 25957 1 277 . 1 1 35 35 LYS HD2 H 1 1.48 0.020 . 1 . . . A 35 LYS HD2 . 25957 1 278 . 1 1 35 35 LYS HD3 H 1 1.48 0.020 . 1 . . . A 35 LYS HD3 . 25957 1 279 . 1 1 35 35 LYS CA C 13 55.038 0.3 . 1 . . . A 35 LYS CA . 25957 1 280 . 1 1 35 35 LYS CB C 13 33.436 0.3 . 1 . . . A 35 LYS CB . 25957 1 281 . 1 1 35 35 LYS CG C 13 23.389 0.3 . 1 . . . A 35 LYS CG . 25957 1 282 . 1 1 35 35 LYS CD C 13 29.361 0.3 . 1 . . . A 35 LYS CD . 25957 1 283 . 1 1 35 35 LYS N N 15 116.833 0.3 . 1 . . . A 35 LYS N . 25957 1 284 . 1 1 36 36 CYS H H 1 8.542 0.020 . 1 . . . A 36 CYS H . 25957 1 285 . 1 1 36 36 CYS HA H 1 4.705 0.020 . 1 . . . A 36 CYS HA . 25957 1 286 . 1 1 36 36 CYS HB2 H 1 3.271 0.020 . 2 . . . A 36 CYS HB2 . 25957 1 287 . 1 1 36 36 CYS HB3 H 1 2.97 0.020 . 2 . . . A 36 CYS HB3 . 25957 1 288 . 1 1 36 36 CYS CB C 13 41.381 0.3 . 1 . . . A 36 CYS CB . 25957 1 289 . 1 1 36 36 CYS N N 15 117.631 0.3 . 1 . . . A 36 CYS N . 25957 1 290 . 1 1 37 37 THR H H 1 10.132 0.020 . 1 . . . A 37 THR H . 25957 1 291 . 1 1 37 37 THR HA H 1 4.217 0.020 . 1 . . . A 37 THR HA . 25957 1 292 . 1 1 37 37 THR CA C 13 63.223 0.3 . 1 . . . A 37 THR CA . 25957 1 293 . 1 1 37 37 THR N N 15 122.048 0.3 . 1 . . . A 37 THR N . 25957 1 294 . 1 1 38 38 LYS H H 1 7.254 0.020 . 1 . . . A 38 LYS H . 25957 1 295 . 1 1 38 38 LYS HA H 1 4.156 0.020 . 1 . . . A 38 LYS HA . 25957 1 296 . 1 1 38 38 LYS HB2 H 1 1.699 0.020 . 2 . . . A 38 LYS HB2 . 25957 1 297 . 1 1 38 38 LYS HB3 H 1 1.53 0.020 . 2 . . . A 38 LYS HB3 . 25957 1 298 . 1 1 38 38 LYS HG2 H 1 1.403 0.020 . 1 . . . A 38 LYS HG2 . 25957 1 299 . 1 1 38 38 LYS HG3 H 1 1.403 0.020 . 1 . . . A 38 LYS HG3 . 25957 1 300 . 1 1 38 38 LYS CA C 13 56.549 0.3 . 1 . . . A 38 LYS CA . 25957 1 301 . 1 1 38 38 LYS CB C 13 35.172 0.3 . 1 . . . A 38 LYS CB . 25957 1 302 . 1 1 38 38 LYS CG C 13 24.973 0.3 . 1 . . . A 38 LYS CG . 25957 1 303 . 1 1 38 38 LYS N N 15 122.048 0.3 . 1 . . . A 38 LYS N . 25957 1 304 . 1 1 39 39 ASP H H 1 8.785 0.020 . 1 . . . A 39 ASP H . 25957 1 305 . 1 1 39 39 ASP HA H 1 4.586 0.020 . 1 . . . A 39 ASP HA . 25957 1 306 . 1 1 39 39 ASP HB2 H 1 2.545 0.020 . 1 . . . A 39 ASP HB2 . 25957 1 307 . 1 1 39 39 ASP HB3 H 1 2.545 0.020 . 1 . . . A 39 ASP HB3 . 25957 1 308 . 1 1 39 39 ASP CA C 13 55.318 0.3 . 1 . . . A 39 ASP CA . 25957 1 309 . 1 1 39 39 ASP CB C 13 40.053 0.3 . 1 . . . A 39 ASP CB . 25957 1 310 . 1 1 39 39 ASP N N 15 124.813 0.3 . 1 . . . A 39 ASP N . 25957 1 311 . 1 1 40 40 ASN H H 1 9.453 0.020 . 1 . . . A 40 ASN H . 25957 1 312 . 1 1 40 40 ASN HA H 1 4.27 0.020 . 1 . . . A 40 ASN HA . 25957 1 313 . 1 1 40 40 ASN HB2 H 1 3.18 0.020 . 2 . . . A 40 ASN HB2 . 25957 1 314 . 1 1 40 40 ASN HB3 H 1 3.078 0.020 . 2 . . . A 40 ASN HB3 . 25957 1 315 . 1 1 40 40 ASN HD21 H 1 7.553 0.020 . 1 . . . A 40 ASN HD21 . 25957 1 316 . 1 1 40 40 ASN HD22 H 1 6.991 0.020 . 1 . . . A 40 ASN HD22 . 25957 1 317 . 1 1 40 40 ASN CA C 13 55.67 0.3 . 1 . . . A 40 ASN CA . 25957 1 318 . 1 1 40 40 ASN CB C 13 36.827 0.3 . 1 . . . A 40 ASN CB . 25957 1 319 . 1 1 40 40 ASN N N 15 114.848 0.3 . 1 . . . A 40 ASN N . 25957 1 320 . 1 1 40 40 ASN ND2 N 15 114.245 0.3 . 1 . . . A 40 ASN ND2 . 25957 1 321 . 1 1 41 41 ASN H H 1 7.732 0.020 . 1 . . . A 41 ASN H . 25957 1 322 . 1 1 41 41 ASN HA H 1 4.697 0.020 . 1 . . . A 41 ASN HA . 25957 1 323 . 1 1 41 41 ASN HB2 H 1 3.327 0.020 . 2 . . . A 41 ASN HB2 . 25957 1 324 . 1 1 41 41 ASN HB3 H 1 2.928 0.020 . 2 . . . A 41 ASN HB3 . 25957 1 325 . 1 1 41 41 ASN HD21 H 1 7.602 0.020 . 1 . . . A 41 ASN HD21 . 25957 1 326 . 1 1 41 41 ASN HD22 H 1 6.349 0.020 . 1 . . . A 41 ASN HD22 . 25957 1 327 . 1 1 41 41 ASN CB C 13 39.001 0.3 . 1 . . . A 41 ASN CB . 25957 1 328 . 1 1 41 41 ASN N N 15 120.276 0.3 . 1 . . . A 41 ASN N . 25957 1 329 . 1 1 41 41 ASN ND2 N 15 111.247 0.3 . 1 . . . A 41 ASN ND2 . 25957 1 330 . 1 1 42 42 LYS H H 1 8.513 0.020 . 1 . . . A 42 LYS H . 25957 1 331 . 1 1 42 42 LYS HA H 1 4.387 0.020 . 1 . . . A 42 LYS HA . 25957 1 332 . 1 1 42 42 LYS HB2 H 1 1.753 0.020 . 1 . . . A 42 LYS HB2 . 25957 1 333 . 1 1 42 42 LYS HB3 H 1 1.753 0.020 . 1 . . . A 42 LYS HB3 . 25957 1 334 . 1 1 42 42 LYS HG2 H 1 1.36 0.020 . 1 . . . A 42 LYS HG2 . 25957 1 335 . 1 1 42 42 LYS HG3 H 1 1.36 0.020 . 1 . . . A 42 LYS HG3 . 25957 1 336 . 1 1 42 42 LYS CA C 13 57.224 0.3 . 1 . . . A 42 LYS CA . 25957 1 337 . 1 1 42 42 LYS CB C 13 33.259 0.3 . 1 . . . A 42 LYS CB . 25957 1 338 . 1 1 42 42 LYS CG C 13 24.975 0.3 . 1 . . . A 42 LYS CG . 25957 1 339 . 1 1 42 42 LYS N N 15 119.784 0.3 . 1 . . . A 42 LYS N . 25957 1 340 . 1 1 43 43 CYS H H 1 7.547 0.020 . 1 . . . A 43 CYS H . 25957 1 341 . 1 1 43 43 CYS HA H 1 5.368 0.020 . 1 . . . A 43 CYS HA . 25957 1 342 . 1 1 43 43 CYS HB2 H 1 3.682 0.020 . 2 . . . A 43 CYS HB2 . 25957 1 343 . 1 1 43 43 CYS HB3 H 1 2.971 0.020 . 2 . . . A 43 CYS HB3 . 25957 1 344 . 1 1 43 43 CYS CA C 13 53.713 0.3 . 1 . . . A 43 CYS CA . 25957 1 345 . 1 1 43 43 CYS CB C 13 49.869 0.3 . 1 . . . A 43 CYS CB . 25957 1 346 . 1 1 43 43 CYS N N 15 114.096 0.3 . 1 . . . A 43 CYS N . 25957 1 347 . 1 1 44 44 THR H H 1 9.02 0.020 . 1 . . . A 44 THR H . 25957 1 348 . 1 1 44 44 THR HA H 1 5.245 0.020 . 1 . . . A 44 THR HA . 25957 1 349 . 1 1 44 44 THR HB H 1 3.982 0.020 . 1 . . . A 44 THR HB . 25957 1 350 . 1 1 44 44 THR HG21 H 1 1.072 0.020 . 1 . . . A 44 THR HG21 . 25957 1 351 . 1 1 44 44 THR HG22 H 1 1.072 0.020 . 1 . . . A 44 THR HG22 . 25957 1 352 . 1 1 44 44 THR HG23 H 1 1.072 0.020 . 1 . . . A 44 THR HG23 . 25957 1 353 . 1 1 44 44 THR CA C 13 60.025 0.3 . 1 . . . A 44 THR CA . 25957 1 354 . 1 1 44 44 THR CB C 13 72.147 0.3 . 1 . . . A 44 THR CB . 25957 1 355 . 1 1 44 44 THR CG2 C 13 21.45 0.3 . 1 . . . A 44 THR CG2 . 25957 1 356 . 1 1 44 44 THR N N 15 113.24 0.3 . 1 . . . A 44 THR N . 25957 1 357 . 1 1 45 45 VAL H H 1 8.583 0.020 . 1 . . . A 45 VAL H . 25957 1 358 . 1 1 45 45 VAL HA H 1 4.508 0.020 . 1 . . . A 45 VAL HA . 25957 1 359 . 1 1 45 45 VAL HB H 1 1.185 0.020 . 1 . . . A 45 VAL HB . 25957 1 360 . 1 1 45 45 VAL HG11 H 1 0.421 0.020 . 1 . . . A 45 VAL HG11 . 25957 1 361 . 1 1 45 45 VAL HG12 H 1 0.421 0.020 . 1 . . . A 45 VAL HG12 . 25957 1 362 . 1 1 45 45 VAL HG13 H 1 0.421 0.020 . 1 . . . A 45 VAL HG13 . 25957 1 363 . 1 1 45 45 VAL HG21 H 1 0.421 0.020 . 1 . . . A 45 VAL HG21 . 25957 1 364 . 1 1 45 45 VAL HG22 H 1 0.421 0.020 . 1 . . . A 45 VAL HG22 . 25957 1 365 . 1 1 45 45 VAL HG23 H 1 0.421 0.020 . 1 . . . A 45 VAL HG23 . 25957 1 366 . 1 1 45 45 VAL CA C 13 60.707 0.3 . 1 . . . A 45 VAL CA . 25957 1 367 . 1 1 45 45 VAL CB C 13 35.898 0.3 . 1 . . . A 45 VAL CB . 25957 1 368 . 1 1 45 45 VAL CG2 C 13 19.711 0.3 . 1 . . . A 45 VAL CG2 . 25957 1 369 . 1 1 45 45 VAL N N 15 121.946 0.3 . 1 . . . A 45 VAL N . 25957 1 370 . 1 1 46 46 ASP H H 1 8.574 0.020 . 1 . . . A 46 ASP H . 25957 1 371 . 1 1 46 46 ASP HA H 1 5.266 0.020 . 1 . . . A 46 ASP HA . 25957 1 372 . 1 1 46 46 ASP HB2 H 1 3.329 0.020 . 2 . . . A 46 ASP HB2 . 25957 1 373 . 1 1 46 46 ASP HB3 H 1 2.365 0.020 . 2 . . . A 46 ASP HB3 . 25957 1 374 . 1 1 46 46 ASP CA C 13 52.08 0.3 . 1 . . . A 46 ASP CA . 25957 1 375 . 1 1 46 46 ASP CB C 13 42.744 0.3 . 1 . . . A 46 ASP CB . 25957 1 376 . 1 1 46 46 ASP N N 15 126.557 0.3 . 1 . . . A 46 ASP N . 25957 1 377 . 1 1 47 47 THR H H 1 9.049 0.020 . 1 . . . A 47 THR H . 25957 1 378 . 1 1 47 47 THR HA H 1 4.168 0.020 . 1 . . . A 47 THR HA . 25957 1 379 . 1 1 47 47 THR HB H 1 4.585 0.020 . 1 . . . A 47 THR HB . 25957 1 380 . 1 1 47 47 THR CA C 13 63.363 0.3 . 1 . . . A 47 THR CA . 25957 1 381 . 1 1 47 47 THR CB C 13 68.965 0.3 . 1 . . . A 47 THR CB . 25957 1 382 . 1 1 47 47 THR N N 15 114.542 0.3 . 1 . . . A 47 THR N . 25957 1 383 . 1 1 48 48 TYR H H 1 8.829 0.020 . 1 . . . A 48 TYR H . 25957 1 384 . 1 1 48 48 TYR HA H 1 4.396 0.020 . 1 . . . A 48 TYR HA . 25957 1 385 . 1 1 48 48 TYR HB2 H 1 3.102 0.020 . 2 . . . A 48 TYR HB2 . 25957 1 386 . 1 1 48 48 TYR HB3 H 1 2.886 0.020 . 2 . . . A 48 TYR HB3 . 25957 1 387 . 1 1 48 48 TYR CA C 13 60.24 0.3 . 1 . . . A 48 TYR CA . 25957 1 388 . 1 1 48 48 TYR CB C 13 38.415 0.3 . 1 . . . A 48 TYR CB . 25957 1 389 . 1 1 48 48 TYR N N 15 123.857 0.3 . 1 . . . A 48 TYR N . 25957 1 390 . 1 1 49 49 ASN H H 1 7.48 0.020 . 1 . . . A 49 ASN H . 25957 1 391 . 1 1 49 49 ASN HA H 1 4.495 0.020 . 1 . . . A 49 ASN HA . 25957 1 392 . 1 1 49 49 ASN HB2 H 1 2.766 0.020 . 2 . . . A 49 ASN HB2 . 25957 1 393 . 1 1 49 49 ASN HB3 H 1 2.475 0.020 . 2 . . . A 49 ASN HB3 . 25957 1 394 . 1 1 49 49 ASN HD21 H 1 7.573 0.020 . 1 . . . A 49 ASN HD21 . 25957 1 395 . 1 1 49 49 ASN HD22 H 1 6.713 0.020 . 1 . . . A 49 ASN HD22 . 25957 1 396 . 1 1 49 49 ASN CA C 13 51.895 0.3 . 1 . . . A 49 ASN CA . 25957 1 397 . 1 1 49 49 ASN CB C 13 38.44 0.3 . 1 . . . A 49 ASN CB . 25957 1 398 . 1 1 49 49 ASN N N 15 113.728 0.3 . 1 . . . A 49 ASN N . 25957 1 399 . 1 1 49 49 ASN ND2 N 15 110.263 0.3 . 1 . . . A 49 ASN ND2 . 25957 1 400 . 1 1 50 50 ASN H H 1 7.916 0.020 . 1 . . . A 50 ASN H . 25957 1 401 . 1 1 50 50 ASN HA H 1 4.216 0.020 . 1 . . . A 50 ASN HA . 25957 1 402 . 1 1 50 50 ASN HB2 H 1 2.914 0.020 . 2 . . . A 50 ASN HB2 . 25957 1 403 . 1 1 50 50 ASN HB3 H 1 2.722 0.020 . 2 . . . A 50 ASN HB3 . 25957 1 404 . 1 1 50 50 ASN HD21 H 1 7.548 0.020 . 1 . . . A 50 ASN HD21 . 25957 1 405 . 1 1 50 50 ASN HD22 H 1 6.757 0.020 . 1 . . . A 50 ASN HD22 . 25957 1 406 . 1 1 50 50 ASN CA C 13 54.345 0.3 . 1 . . . A 50 ASN CA . 25957 1 407 . 1 1 50 50 ASN CB C 13 36.942 0.3 . 1 . . . A 50 ASN CB . 25957 1 408 . 1 1 50 50 ASN N N 15 117.093 0.3 . 1 . . . A 50 ASN N . 25957 1 409 . 1 1 50 50 ASN ND2 N 15 112.117 0.3 . 1 . . . A 50 ASN ND2 . 25957 1 410 . 1 1 51 51 ALA H H 1 7.796 0.020 . 1 . . . A 51 ALA H . 25957 1 411 . 1 1 51 51 ALA HA H 1 4.408 0.020 . 1 . . . A 51 ALA HA . 25957 1 412 . 1 1 51 51 ALA HB1 H 1 1.305 0.020 . 1 . . . A 51 ALA HB1 . 25957 1 413 . 1 1 51 51 ALA HB2 H 1 1.305 0.020 . 1 . . . A 51 ALA HB2 . 25957 1 414 . 1 1 51 51 ALA HB3 H 1 1.305 0.020 . 1 . . . A 51 ALA HB3 . 25957 1 415 . 1 1 51 51 ALA CA C 13 52.383 0.3 . 1 . . . A 51 ALA CA . 25957 1 416 . 1 1 51 51 ALA CB C 13 20.293 0.3 . 1 . . . A 51 ALA CB . 25957 1 417 . 1 1 51 51 ALA N N 15 121.083 0.3 . 1 . . . A 51 ALA N . 25957 1 418 . 1 1 52 52 VAL H H 1 8.247 0.020 . 1 . . . A 52 VAL H . 25957 1 419 . 1 1 52 52 VAL HA H 1 4.917 0.020 . 1 . . . A 52 VAL HA . 25957 1 420 . 1 1 52 52 VAL HB H 1 1.906 0.020 . 1 . . . A 52 VAL HB . 25957 1 421 . 1 1 52 52 VAL HG11 H 1 0.928 0.020 . 1 . . . A 52 VAL HG11 . 25957 1 422 . 1 1 52 52 VAL HG12 H 1 0.928 0.020 . 1 . . . A 52 VAL HG12 . 25957 1 423 . 1 1 52 52 VAL HG13 H 1 0.928 0.020 . 1 . . . A 52 VAL HG13 . 25957 1 424 . 1 1 52 52 VAL HG21 H 1 0.928 0.020 . 1 . . . A 52 VAL HG21 . 25957 1 425 . 1 1 52 52 VAL HG22 H 1 0.928 0.020 . 1 . . . A 52 VAL HG22 . 25957 1 426 . 1 1 52 52 VAL HG23 H 1 0.928 0.020 . 1 . . . A 52 VAL HG23 . 25957 1 427 . 1 1 52 52 VAL CA C 13 60.589 0.3 . 1 . . . A 52 VAL CA . 25957 1 428 . 1 1 52 52 VAL CB C 13 35.047 0.3 . 1 . . . A 52 VAL CB . 25957 1 429 . 1 1 52 52 VAL N N 15 125.472 0.3 . 1 . . . A 52 VAL N . 25957 1 430 . 1 1 53 53 ASP H H 1 8.613 0.020 . 1 . . . A 53 ASP H . 25957 1 431 . 1 1 53 53 ASP HA H 1 4.934 0.020 . 1 . . . A 53 ASP HA . 25957 1 432 . 1 1 53 53 ASP HB2 H 1 2.612 0.020 . 2 . . . A 53 ASP HB2 . 25957 1 433 . 1 1 53 53 ASP HB3 H 1 2.414 0.020 . 2 . . . A 53 ASP HB3 . 25957 1 434 . 1 1 53 53 ASP CA C 13 53.003 0.3 . 1 . . . A 53 ASP CA . 25957 1 435 . 1 1 53 53 ASP CB C 13 43.518 0.3 . 1 . . . A 53 ASP CB . 25957 1 436 . 1 1 53 53 ASP N N 15 125.852 0.3 . 1 . . . A 53 ASP N . 25957 1 437 . 1 1 54 54 CYS H H 1 8.621 0.020 . 1 . . . A 54 CYS H . 25957 1 438 . 1 1 54 54 CYS HA H 1 4.726 0.020 . 1 . . . A 54 CYS HA . 25957 1 439 . 1 1 54 54 CYS HB2 H 1 3.489 0.020 . 2 . . . A 54 CYS HB2 . 25957 1 440 . 1 1 54 54 CYS HB3 H 1 3.405 0.020 . 2 . . . A 54 CYS HB3 . 25957 1 441 . 1 1 54 54 CYS CA C 13 56.154 0.3 . 1 . . . A 54 CYS CA . 25957 1 442 . 1 1 54 54 CYS CB C 13 44.454 0.3 . 1 . . . A 54 CYS CB . 25957 1 443 . 1 1 54 54 CYS N N 15 122.53 0.3 . 1 . . . A 54 CYS N . 25957 1 444 . 1 1 55 55 ASP H H 1 7.691 0.020 . 1 . . . A 55 ASP H . 25957 1 445 . 1 1 55 55 ASP HA H 1 4.554 0.020 . 1 . . . A 55 ASP HA . 25957 1 446 . 1 1 55 55 ASP HB2 H 1 2.732 0.020 . 2 . . . A 55 ASP HB2 . 25957 1 447 . 1 1 55 55 ASP HB3 H 1 2.608 0.020 . 2 . . . A 55 ASP HB3 . 25957 1 448 . 1 1 55 55 ASP CA C 13 55.448 0.3 . 1 . . . A 55 ASP CA . 25957 1 449 . 1 1 55 55 ASP CB C 13 42.249 0.3 . 1 . . . A 55 ASP CB . 25957 1 450 . 1 1 55 55 ASP N N 15 126.464 0.3 . 1 . . . A 55 ASP N . 25957 1 stop_ save_