data_25974 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25974 _Entry.Title ; Structure of calcium-bound form of Penicillium antifungal protein (PAF) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-02-04 _Entry.Accession_date 2016-02-04 _Entry.Last_release_date 2016-02-08 _Entry.Original_release_date 2016-02-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Adam Fizil . . . . 25974 2 Gyula Batta . . . . 25974 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' . 25974 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PAF . 25974 antifungal . 25974 'calcium binding' . 25974 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25974 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 52 25974 '1H chemical shifts' 298 25974 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 2 . . 2020-03-04 2016-02-04 update BMRB 'update entry citation' 25974 1 . . 2017-02-02 2016-02-04 original author 'original release' 25974 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2NBF 'BMRB Entry Tracking System' 25974 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25974 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 30321182 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Calcium binding of the antifungal protein PAF: Structure, dynamics and function aspects by NMR and MD simulations. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 13 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _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 e0204825 _Citation.Page_last e0204825 _Citation.Year 2018 _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 Adam Fizil A. . . . 25974 1 2 Christoph Sonderegger C. . . . 25974 1 3 Andras Czajlik A. . . . 25974 1 4 Attila Fekete A. . . . 25974 1 5 Istvan Komaromi I. . . . 25974 1 6 Dorottya Hajdu D. . . . 25974 1 7 Florentine Marx F. . . . 25974 1 8 Gyula Batta G. . . . 25974 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25974 _Assembly.ID 1 _Assembly.Name 'calcium-bound form of 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 entity 1 $entity A . yes native no no . . . 25974 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25974 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; AKYTGKCTKSKNECKYKNDA 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 . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6263.131 _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 . 25974 1 2 2 LYS . 25974 1 3 3 TYR . 25974 1 4 4 THR . 25974 1 5 5 GLY . 25974 1 6 6 LYS . 25974 1 7 7 CYS . 25974 1 8 8 THR . 25974 1 9 9 LYS . 25974 1 10 10 SER . 25974 1 11 11 LYS . 25974 1 12 12 ASN . 25974 1 13 13 GLU . 25974 1 14 14 CYS . 25974 1 15 15 LYS . 25974 1 16 16 TYR . 25974 1 17 17 LYS . 25974 1 18 18 ASN . 25974 1 19 19 ASP . 25974 1 20 20 ALA . 25974 1 21 21 GLY . 25974 1 22 22 LYS . 25974 1 23 23 ASP . 25974 1 24 24 THR . 25974 1 25 25 PHE . 25974 1 26 26 ILE . 25974 1 27 27 LYS . 25974 1 28 28 CYS . 25974 1 29 29 PRO . 25974 1 30 30 LYS . 25974 1 31 31 PHE . 25974 1 32 32 ASP . 25974 1 33 33 ASN . 25974 1 34 34 LYS . 25974 1 35 35 LYS . 25974 1 36 36 CYS . 25974 1 37 37 THR . 25974 1 38 38 LYS . 25974 1 39 39 ASP . 25974 1 40 40 ASN . 25974 1 41 41 ASN . 25974 1 42 42 LYS . 25974 1 43 43 CYS . 25974 1 44 44 THR . 25974 1 45 45 VAL . 25974 1 46 46 ASP . 25974 1 47 47 THR . 25974 1 48 48 TYR . 25974 1 49 49 ASN . 25974 1 50 50 ASN . 25974 1 51 51 ALA . 25974 1 52 52 VAL . 25974 1 53 53 ASP . 25974 1 54 54 CYS . 25974 1 55 55 ASP . 25974 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 25974 1 . LYS 2 2 25974 1 . TYR 3 3 25974 1 . THR 4 4 25974 1 . GLY 5 5 25974 1 . LYS 6 6 25974 1 . CYS 7 7 25974 1 . THR 8 8 25974 1 . LYS 9 9 25974 1 . SER 10 10 25974 1 . LYS 11 11 25974 1 . ASN 12 12 25974 1 . GLU 13 13 25974 1 . CYS 14 14 25974 1 . LYS 15 15 25974 1 . TYR 16 16 25974 1 . LYS 17 17 25974 1 . ASN 18 18 25974 1 . ASP 19 19 25974 1 . ALA 20 20 25974 1 . GLY 21 21 25974 1 . LYS 22 22 25974 1 . ASP 23 23 25974 1 . THR 24 24 25974 1 . PHE 25 25 25974 1 . ILE 26 26 25974 1 . LYS 27 27 25974 1 . CYS 28 28 25974 1 . PRO 29 29 25974 1 . LYS 30 30 25974 1 . PHE 31 31 25974 1 . ASP 32 32 25974 1 . ASN 33 33 25974 1 . LYS 34 34 25974 1 . LYS 35 35 25974 1 . CYS 36 36 25974 1 . THR 37 37 25974 1 . LYS 38 38 25974 1 . ASP 39 39 25974 1 . ASN 40 40 25974 1 . ASN 41 41 25974 1 . LYS 42 42 25974 1 . CYS 43 43 25974 1 . THR 44 44 25974 1 . VAL 45 45 25974 1 . ASP 46 46 25974 1 . THR 47 47 25974 1 . TYR 48 48 25974 1 . ASN 49 49 25974 1 . ASN 50 50 25974 1 . ALA 51 51 25974 1 . VAL 52 52 25974 1 . ASP 53 53 25974 1 . CYS 54 54 25974 1 . ASP 55 55 25974 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 25974 _Entity.ID 5654 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 25974 5654 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 25974 5654 CA 'Three letter code' 25974 5654 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 25974 5654 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 25974 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 5076 organism . 'Penicillium chrysogenum' ascomycetes . . Eukaryota Fungi Penicillium chrysogenum . . . . . . . . . . . . . 25974 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 25974 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Penicillium chrysogenum' . . . Penicillium chrysogenum . . . . . . pSK275 . . . 25974 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 25974 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 25974 CA InChI=1S/Ca/q+2 InChI InChI 1.03 25974 CA [Ca++] SMILES CACTVS 3.341 25974 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 25974 CA [Ca+2] SMILES ACDLabs 10.04 25974 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 25974 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25974 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 25974 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25974 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25974 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25974 _Sample.ID 1 _Sample.Name . _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 $entity . . 1.0 . . mM . . . . 25974 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 25974 1 3 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 25974 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25974 1 5 'potassium phosphate' 'natural abundance' . . . . . . 0.04 . . % . . . . 25974 1 6 'Calcium ion' 'natural abundance' . . . . . . 10 . . mM . . . . 25974 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 25974 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 25974 1 pH 5.8 . pH 25974 1 pressure 1 . atm 25974 1 temperature 298 . K 25974 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25974 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25974 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 25974 1 . processing 25974 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25974 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 25974 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 25974 2 stop_ save_ save_ATNOS-CANDID _Software.Sf_category software _Software.Sf_framecode ATNOS-CANDID _Software.Entry_ID 25974 _Software.ID 3 _Software.Type . _Software.Name ATNOS-CANDID _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 25974 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 25974 3 . 'peak picking' 25974 3 . 'structure solution' 25974 3 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 25974 _Software.ID 4 _Software.Type . _Software.Name CCPN_Analysis _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25974 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 25974 4 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 25974 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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 25974 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _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 25974 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . . . 25974 1 2 spectrometer_2 Bruker DRX . 700 . . . 25974 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 25974 _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 . . . . . . . . . . . . . . . . 25974 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25974 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25974 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25974 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25974 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25974 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25974 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 25974 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 25974 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25974 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25974 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 25974 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 25974 1 2 '2D 1H-13C HSQC' . . . 25974 1 3 '2D 1H-1H NOESY' . . . 25974 1 4 '3D 1H-15N NOESY' . . . 25974 1 5 '3D 1H-15N TOCSY' . . . 25974 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 4 $CCPN_Analysis . . 25974 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 LYS H H 1 8.167 0.003 . 1 . . . . A 2 LYS H . 25974 1 2 . 1 . 1 2 2 LYS HA H 1 5.230 0.002 . 1 . . . . A 2 LYS HA . 25974 1 3 . 1 . 1 2 2 LYS HB2 H 1 1.586 0.02 . 2 . . . . A 2 LYS HB2 . 25974 1 4 . 1 . 1 2 2 LYS HD2 H 1 0.406 0.002 . 1 . . . . A 2 LYS HD2 . 25974 1 5 . 1 . 1 2 2 LYS HE2 H 1 2.895 0.02 . 1 . . . . A 2 LYS HE2 . 25974 1 6 . 1 . 1 2 2 LYS N N 15 119.918 0.012 . 1 . . . . A 2 LYS N . 25974 1 7 . 1 . 1 3 3 TYR H H 1 8.939 0.021 . 1 . . . . A 3 TYR H . 25974 1 8 . 1 . 1 3 3 TYR HA H 1 4.809 0.002 . 1 . . . . A 3 TYR HA . 25974 1 9 . 1 . 1 3 3 TYR HB2 H 1 2.790 0.02 . 2 . . . . A 3 TYR HB2 . 25974 1 10 . 1 . 1 3 3 TYR HB3 H 1 1.802 0.02 . 2 . . . . A 3 TYR HB3 . 25974 1 11 . 1 . 1 3 3 TYR HD1 H 1 6.869 0.02 . 1 . . . . A 3 TYR HD1 . 25974 1 12 . 1 . 1 3 3 TYR HD2 H 1 6.869 0.02 . 1 . . . . A 3 TYR HD2 . 25974 1 13 . 1 . 1 3 3 TYR HE1 H 1 6.739 0.02 . 1 . . . . A 3 TYR HE1 . 25974 1 14 . 1 . 1 3 3 TYR HE2 H 1 6.739 0.02 . 1 . . . . A 3 TYR HE2 . 25974 1 15 . 1 . 1 3 3 TYR N N 15 122.493 0.125 . 1 . . . . A 3 TYR N . 25974 1 16 . 1 . 1 4 4 THR H H 1 8.885 0.019 . 1 . . . . A 4 THR H . 25974 1 17 . 1 . 1 4 4 THR HA H 1 5.042 0.02 . 1 . . . . A 4 THR HA . 25974 1 18 . 1 . 1 4 4 THR HB H 1 4.032 0.02 . 1 . . . . A 4 THR HB . 25974 1 19 . 1 . 1 4 4 THR HG21 H 1 1.284 0.02 . 1 . . . . A 4 THR HG21 . 25974 1 20 . 1 . 1 4 4 THR HG22 H 1 1.284 0.02 . 1 . . . . A 4 THR HG22 . 25974 1 21 . 1 . 1 4 4 THR HG23 H 1 1.284 0.02 . 1 . . . . A 4 THR HG23 . 25974 1 22 . 1 . 1 4 4 THR N N 15 117.297 0.153 . 1 . . . . A 4 THR N . 25974 1 23 . 1 . 1 5 5 GLY H H 1 9.135 0.016 . 1 . . . . A 5 GLY H . 25974 1 24 . 1 . 1 5 5 GLY HA2 H 1 4.633 0.02 . 2 . . . . A 5 GLY HA2 . 25974 1 25 . 1 . 1 5 5 GLY HA3 H 1 3.972 0.02 . 2 . . . . A 5 GLY HA3 . 25974 1 26 . 1 . 1 5 5 GLY N N 15 115.452 0.128 . 1 . . . . A 5 GLY N . 25974 1 27 . 1 . 1 6 6 LYS H H 1 8.422 0.019 . 1 . . . . A 6 LYS H . 25974 1 28 . 1 . 1 6 6 LYS HA H 1 5.378 0.002 . 1 . . . . A 6 LYS HA . 25974 1 29 . 1 . 1 6 6 LYS HB2 H 1 1.643 0.02 . 2 . . . . A 6 LYS HB2 . 25974 1 30 . 1 . 1 6 6 LYS HB3 H 1 1.576 0.02 . 2 . . . . A 6 LYS HB3 . 25974 1 31 . 1 . 1 6 6 LYS HG2 H 1 1.355 0.02 . 2 . . . . A 6 LYS HG2 . 25974 1 32 . 1 . 1 6 6 LYS HG3 H 1 1.296 0.02 . 2 . . . . A 6 LYS HG3 . 25974 1 33 . 1 . 1 6 6 LYS N N 15 121.001 0.178 . 1 . . . . A 6 LYS N . 25974 1 34 . 1 . 1 7 7 CYS H H 1 9.767 0.016 . 1 . . . . A 7 CYS H . 25974 1 35 . 1 . 1 7 7 CYS HA H 1 6.297 0.02 . 1 . . . . A 7 CYS HA . 25974 1 36 . 1 . 1 7 7 CYS HB2 H 1 2.849 0.02 . 2 . . . . A 7 CYS HB2 . 25974 1 37 . 1 . 1 7 7 CYS HB3 H 1 3.375 0.02 . 2 . . . . A 7 CYS HB3 . 25974 1 38 . 1 . 1 7 7 CYS N N 15 122.647 0.103 . 1 . . . . A 7 CYS N . 25974 1 39 . 1 . 1 8 8 THR H H 1 8.716 0.015 . 1 . . . . A 8 THR H . 25974 1 40 . 1 . 1 8 8 THR HA H 1 4.704 0.02 . 1 . . . . A 8 THR HA . 25974 1 41 . 1 . 1 8 8 THR HB H 1 4.085 0.02 . 1 . . . . A 8 THR HB . 25974 1 42 . 1 . 1 8 8 THR HG21 H 1 1.268 0.02 . 1 . . . . A 8 THR HG21 . 25974 1 43 . 1 . 1 8 8 THR HG22 H 1 1.268 0.02 . 1 . . . . A 8 THR HG22 . 25974 1 44 . 1 . 1 8 8 THR HG23 H 1 1.268 0.02 . 1 . . . . A 8 THR HG23 . 25974 1 45 . 1 . 1 8 8 THR N N 15 113.493 0.080 . 1 . . . . A 8 THR N . 25974 1 46 . 1 . 1 9 9 LYS H H 1 8.947 0.012 . 1 . . . . A 9 LYS H . 25974 1 47 . 1 . 1 9 9 LYS HA H 1 3.493 0.002 . 1 . . . . A 9 LYS HA . 25974 1 48 . 1 . 1 9 9 LYS HB2 H 1 1.743 0.02 . 1 . . . . A 9 LYS HB2 . 25974 1 49 . 1 . 1 9 9 LYS HG2 H 1 1.262 0.02 . 2 . . . . A 9 LYS HG2 . 25974 1 50 . 1 . 1 9 9 LYS HG3 H 1 1.108 0.02 . 2 . . . . A 9 LYS HG3 . 25974 1 51 . 1 . 1 9 9 LYS N N 15 127.640 0.087 . 1 . . . . A 9 LYS N . 25974 1 52 . 1 . 1 10 10 SER H H 1 9.484 0.001 . 1 . . . . A 10 SER H . 25974 1 53 . 1 . 1 10 10 SER HA H 1 4.006 0.005 . 1 . . . . A 10 SER HA . 25974 1 54 . 1 . 1 10 10 SER HB2 H 1 3.885 0.02 . 2 . . . . A 10 SER HB2 . 25974 1 55 . 1 . 1 10 10 SER HB3 H 1 3.839 0.02 . 2 . . . . A 10 SER HB3 . 25974 1 56 . 1 . 1 10 10 SER N N 15 116.726 0.016 . 1 . . . . A 10 SER N . 25974 1 57 . 1 . 1 11 11 LYS H H 1 7.051 0.003 . 1 . . . . A 11 LYS H . 25974 1 58 . 1 . 1 11 11 LYS HA H 1 4.153 0.02 . 1 . . . . A 11 LYS HA . 25974 1 59 . 1 . 1 11 11 LYS HB2 H 1 1.354 0.02 . 2 . . . . A 11 LYS HB2 . 25974 1 60 . 1 . 1 11 11 LYS HB3 H 1 1.685 0.02 . 2 . . . . A 11 LYS HB3 . 25974 1 61 . 1 . 1 11 11 LYS N N 15 116.973 0.035 . 1 . . . . A 11 LYS N . 25974 1 62 . 1 . 1 12 12 ASN H H 1 7.590 0.010 . 1 . . . . A 12 ASN H . 25974 1 63 . 1 . 1 12 12 ASN HA H 1 4.566 0.02 . 1 . . . . A 12 ASN HA . 25974 1 64 . 1 . 1 12 12 ASN HB2 H 1 3.190 0.02 . 2 . . . . A 12 ASN HB2 . 25974 1 65 . 1 . 1 12 12 ASN HB3 H 1 2.263 0.02 . 2 . . . . A 12 ASN HB3 . 25974 1 66 . 1 . 1 12 12 ASN HD21 H 1 5.906 0.02 . 1 . . . . A 12 ASN HD21 . 25974 1 67 . 1 . 1 12 12 ASN HD22 H 1 6.960 0.02 . 1 . . . . A 12 ASN HD22 . 25974 1 68 . 1 . 1 12 12 ASN N N 15 120.652 0.083 . 1 . . . . A 12 ASN N . 25974 1 69 . 1 . 1 13 13 GLU H H 1 7.290 0.013 . 1 . . . . A 13 GLU H . 25974 1 70 . 1 . 1 13 13 GLU HA H 1 4.896 0.02 . 1 . . . . A 13 GLU HA . 25974 1 71 . 1 . 1 13 13 GLU HB2 H 1 1.708 0.02 . 2 . . . . A 13 GLU HB2 . 25974 1 72 . 1 . 1 13 13 GLU HB3 H 1 1.797 0.02 . 2 . . . . A 13 GLU HB3 . 25974 1 73 . 1 . 1 13 13 GLU HG2 H 1 2.046 0.002 . 2 . . . . A 13 GLU HG2 . 25974 1 74 . 1 . 1 13 13 GLU HG3 H 1 1.951 0.02 . 2 . . . . A 13 GLU HG3 . 25974 1 75 . 1 . 1 13 13 GLU N N 15 115.322 0.145 . 1 . . . . A 13 GLU N . 25974 1 76 . 1 . 1 14 14 CYS H H 1 9.588 0.014 . 1 . . . . A 14 CYS H . 25974 1 77 . 1 . 1 14 14 CYS HA H 1 4.639 0.02 . 1 . . . . A 14 CYS HA . 25974 1 78 . 1 . 1 14 14 CYS HB2 H 1 2.654 0.02 . 2 . . . . A 14 CYS HB2 . 25974 1 79 . 1 . 1 14 14 CYS HB3 H 1 2.894 0.02 . 2 . . . . A 14 CYS HB3 . 25974 1 80 . 1 . 1 14 14 CYS N N 15 123.345 0.131 . 1 . . . . A 14 CYS N . 25974 1 81 . 1 . 1 15 15 LYS H H 1 8.636 0.003 . 1 . . . . A 15 LYS H . 25974 1 82 . 1 . 1 15 15 LYS HA H 1 4.946 0.02 . 1 . . . . A 15 LYS HA . 25974 1 83 . 1 . 1 15 15 LYS HB2 H 1 1.723 0.02 . 2 . . . . A 15 LYS HB2 . 25974 1 84 . 1 . 1 15 15 LYS HB3 H 1 1.440 0.002 . 2 . . . . A 15 LYS HB3 . 25974 1 85 . 1 . 1 15 15 LYS HG2 H 1 0.178 0.02 . 1 . . . . A 15 LYS HG2 . 25974 1 86 . 1 . 1 15 15 LYS HD2 H 1 0.555 0.02 . 1 . . . . A 15 LYS HD2 . 25974 1 87 . 1 . 1 15 15 LYS HE2 H 1 2.678 0.02 . 2 . . . . A 15 LYS HE2 . 25974 1 88 . 1 . 1 15 15 LYS HE3 H 1 2.574 0.02 . 2 . . . . A 15 LYS HE3 . 25974 1 89 . 1 . 1 15 15 LYS N N 15 110.722 0.026 . 1 . . . . A 15 LYS N . 25974 1 90 . 1 . 1 16 16 TYR H H 1 8.998 0.016 . 1 . . . . A 16 TYR H . 25974 1 91 . 1 . 1 16 16 TYR HA H 1 4.899 0.02 . 1 . . . . A 16 TYR HA . 25974 1 92 . 1 . 1 16 16 TYR HB2 H 1 2.300 0.02 . 2 . . . . A 16 TYR HB2 . 25974 1 93 . 1 . 1 16 16 TYR HB3 H 1 2.649 0.02 . 2 . . . . A 16 TYR HB3 . 25974 1 94 . 1 . 1 16 16 TYR HD1 H 1 6.270 0.02 . 1 . . . . A 16 TYR HD1 . 25974 1 95 . 1 . 1 16 16 TYR HD2 H 1 6.270 0.02 . 1 . . . . A 16 TYR HD2 . 25974 1 96 . 1 . 1 16 16 TYR HE1 H 1 5.760 0.02 . 1 . . . . A 16 TYR HE1 . 25974 1 97 . 1 . 1 16 16 TYR HE2 H 1 5.760 0.02 . 1 . . . . A 16 TYR HE2 . 25974 1 98 . 1 . 1 16 16 TYR N N 15 126.630 0.102 . 1 . . . . A 16 TYR N . 25974 1 99 . 1 . 1 17 17 LYS H H 1 8.421 0.018 . 1 . . . . A 17 LYS H . 25974 1 100 . 1 . 1 17 17 LYS HA H 1 4.406 0.002 . 1 . . . . A 17 LYS HA . 25974 1 101 . 1 . 1 17 17 LYS HB2 H 1 1.658 0.02 . 2 . . . . A 17 LYS HB2 . 25974 1 102 . 1 . 1 17 17 LYS HB3 H 1 1.442 0.02 . 2 . . . . A 17 LYS HB3 . 25974 1 103 . 1 . 1 17 17 LYS HG2 H 1 1.227 0.02 . 1 . . . . A 17 LYS HG2 . 25974 1 104 . 1 . 1 17 17 LYS N N 15 120.977 0.178 . 1 . . . . A 17 LYS N . 25974 1 105 . 1 . 1 18 18 ASN H H 1 7.735 0.013 . 1 . . . . A 18 ASN H . 25974 1 106 . 1 . 1 18 18 ASN HA H 1 4.102 0.02 . 1 . . . . A 18 ASN HA . 25974 1 107 . 1 . 1 18 18 ASN HB2 H 1 3.350 0.02 . 2 . . . . A 18 ASN HB2 . 25974 1 108 . 1 . 1 18 18 ASN HB3 H 1 2.583 0.02 . 2 . . . . A 18 ASN HB3 . 25974 1 109 . 1 . 1 18 18 ASN HD21 H 1 6.740 0.02 . 1 . . . . A 18 ASN HD21 . 25974 1 110 . 1 . 1 18 18 ASN HD22 H 1 7.353 0.02 . 1 . . . . A 18 ASN HD22 . 25974 1 111 . 1 . 1 18 18 ASN N N 15 122.224 0.136 . 1 . . . . A 18 ASN N . 25974 1 112 . 1 . 1 19 19 ASP H H 1 8.238 0.002 . 1 . . . . A 19 ASP H . 25974 1 113 . 1 . 1 19 19 ASP HA H 1 4.384 0.02 . 1 . . . . A 19 ASP HA . 25974 1 114 . 1 . 1 19 19 ASP HB2 H 1 2.681 0.02 . 2 . . . . A 19 ASP HB2 . 25974 1 115 . 1 . 1 19 19 ASP HB3 H 1 2.829 0.02 . 2 . . . . A 19 ASP HB3 . 25974 1 116 . 1 . 1 19 19 ASP N N 15 117.436 0.018 . 1 . . . . A 19 ASP N . 25974 1 117 . 1 . 1 20 20 ALA H H 1 7.419 0.015 . 1 . . . . A 20 ALA H . 25974 1 118 . 1 . 1 20 20 ALA HA H 1 4.409 0.02 . 1 . . . . A 20 ALA HA . 25974 1 119 . 1 . 1 20 20 ALA HB1 H 1 1.341 0.02 . 1 . . . . A 20 ALA HB1 . 25974 1 120 . 1 . 1 20 20 ALA HB2 H 1 1.341 0.02 . 1 . . . . A 20 ALA HB2 . 25974 1 121 . 1 . 1 20 20 ALA HB3 H 1 1.341 0.02 . 1 . . . . A 20 ALA HB3 . 25974 1 122 . 1 . 1 20 20 ALA N N 15 120.895 0.130 . 1 . . . . A 20 ALA N . 25974 1 123 . 1 . 1 21 21 GLY H H 1 8.170 0.001 . 1 . . . . A 21 GLY H . 25974 1 124 . 1 . 1 21 21 GLY HA2 H 1 4.079 0.02 . 2 . . . . A 21 GLY HA2 . 25974 1 125 . 1 . 1 21 21 GLY HA3 H 1 3.512 0.02 . 2 . . . . A 21 GLY HA3 . 25974 1 126 . 1 . 1 21 21 GLY N N 15 127.668 0.011 . 1 . . . . A 21 GLY N . 25974 1 127 . 1 . 1 22 22 LYS H H 1 7.682 0.023 . 1 . . . . A 22 LYS H . 25974 1 128 . 1 . 1 22 22 LYS HA H 1 4.309 0.02 . 1 . . . . A 22 LYS HA . 25974 1 129 . 1 . 1 22 22 LYS HB2 H 1 1.468 0.02 . 2 . . . . A 22 LYS HB2 . 25974 1 130 . 1 . 1 22 22 LYS HB3 H 1 1.581 0.02 . 2 . . . . A 22 LYS HB3 . 25974 1 131 . 1 . 1 22 22 LYS HG2 H 1 1.278 0.02 . 2 . . . . A 22 LYS HG2 . 25974 1 132 . 1 . 1 22 22 LYS HG3 H 1 1.182 0.02 . 2 . . . . A 22 LYS HG3 . 25974 1 133 . 1 . 1 22 22 LYS HE2 H 1 2.890 0.02 . 1 . . . . A 22 LYS HE2 . 25974 1 134 . 1 . 1 22 22 LYS N N 15 120.354 0.191 . 1 . . . . A 22 LYS N . 25974 1 135 . 1 . 1 23 23 ASP H H 1 8.610 0.020 . 1 . . . . A 23 ASP H . 25974 1 136 . 1 . 1 23 23 ASP HA H 1 4.256 0.02 . 1 . . . . A 23 ASP HA . 25974 1 137 . 1 . 1 23 23 ASP HB2 H 1 2.391 0.02 . 2 . . . . A 23 ASP HB2 . 25974 1 138 . 1 . 1 23 23 ASP HB3 H 1 1.851 0.02 . 2 . . . . A 23 ASP HB3 . 25974 1 139 . 1 . 1 23 23 ASP N N 15 126.398 0.246 . 1 . . . . A 23 ASP N . 25974 1 140 . 1 . 1 24 24 THR H H 1 8.782 0.020 . 1 . . . . A 24 THR H . 25974 1 141 . 1 . 1 24 24 THR HA H 1 4.012 0.02 . 1 . . . . A 24 THR HA . 25974 1 142 . 1 . 1 24 24 THR HB H 1 2.287 0.02 . 1 . . . . A 24 THR HB . 25974 1 143 . 1 . 1 24 24 THR HG21 H 1 0.799 0.02 . 1 . . . . A 24 THR HG21 . 25974 1 144 . 1 . 1 24 24 THR HG22 H 1 0.799 0.02 . 1 . . . . A 24 THR HG22 . 25974 1 145 . 1 . 1 24 24 THR HG23 H 1 0.799 0.02 . 1 . . . . A 24 THR HG23 . 25974 1 146 . 1 . 1 24 24 THR N N 15 122.770 0.155 . 1 . . . . A 24 THR N . 25974 1 147 . 1 . 1 25 25 PHE H H 1 8.328 0.021 . 1 . . . . A 25 PHE H . 25974 1 148 . 1 . 1 25 25 PHE HA H 1 5.404 0.02 . 1 . . . . A 25 PHE HA . 25974 1 149 . 1 . 1 25 25 PHE HB2 H 1 2.684 0.02 . 1 . . . . A 25 PHE HB2 . 25974 1 150 . 1 . 1 25 25 PHE HD1 H 1 7.005 0.02 . 1 . . . . A 25 PHE HD1 . 25974 1 151 . 1 . 1 25 25 PHE HD2 H 1 7.005 0.02 . 1 . . . . A 25 PHE HD2 . 25974 1 152 . 1 . 1 25 25 PHE HE1 H 1 7.163 0.02 . 1 . . . . A 25 PHE HE1 . 25974 1 153 . 1 . 1 25 25 PHE HE2 H 1 7.163 0.02 . 1 . . . . A 25 PHE HE2 . 25974 1 154 . 1 . 1 25 25 PHE N N 15 122.423 0.161 . 1 . . . . A 25 PHE N . 25974 1 155 . 1 . 1 26 26 ILE H H 1 9.138 0.016 . 1 . . . . A 26 ILE H . 25974 1 156 . 1 . 1 26 26 ILE HA H 1 4.614 0.02 . 1 . . . . A 26 ILE HA . 25974 1 157 . 1 . 1 26 26 ILE HB H 1 1.800 0.02 . 1 . . . . A 26 ILE HB . 25974 1 158 . 1 . 1 26 26 ILE HG12 H 1 1.351 0.017 . 1 . . . . A 26 ILE HG12 . 25974 1 159 . 1 . 1 26 26 ILE HG21 H 1 0.833 0.02 . 1 . . . . A 26 ILE HG21 . 25974 1 160 . 1 . 1 26 26 ILE HG22 H 1 0.833 0.02 . 1 . . . . A 26 ILE HG22 . 25974 1 161 . 1 . 1 26 26 ILE HG23 H 1 0.833 0.02 . 1 . . . . A 26 ILE HG23 . 25974 1 162 . 1 . 1 26 26 ILE HD11 H 1 1.705 0.02 . 1 . . . . A 26 ILE HD11 . 25974 1 163 . 1 . 1 26 26 ILE HD12 H 1 1.705 0.02 . 1 . . . . A 26 ILE HD12 . 25974 1 164 . 1 . 1 26 26 ILE HD13 H 1 1.705 0.02 . 1 . . . . A 26 ILE HD13 . 25974 1 165 . 1 . 1 26 26 ILE N N 15 123.029 0.100 . 1 . . . . A 26 ILE N . 25974 1 166 . 1 . 1 27 27 LYS H H 1 8.335 0.015 . 1 . . . . A 27 LYS H . 25974 1 167 . 1 . 1 27 27 LYS HA H 1 4.163 0.002 . 1 . . . . A 27 LYS HA . 25974 1 168 . 1 . 1 27 27 LYS HB2 H 1 1.897 0.02 . 2 . . . . A 27 LYS HB2 . 25974 1 169 . 1 . 1 27 27 LYS HB3 H 1 1.731 0.02 . 2 . . . . A 27 LYS HB3 . 25974 1 170 . 1 . 1 27 27 LYS HG2 H 1 1.577 0.02 . 1 . . . . A 27 LYS HG2 . 25974 1 171 . 1 . 1 27 27 LYS HD2 H 1 1.689 0.02 . 1 . . . . A 27 LYS HD2 . 25974 1 172 . 1 . 1 27 27 LYS N N 15 127.077 0.112 . 1 . . . . A 27 LYS N . 25974 1 173 . 1 . 1 28 28 CYS H H 1 8.618 0.015 . 1 . . . . A 28 CYS H . 25974 1 174 . 1 . 1 28 28 CYS HA H 1 4.659 0.02 . 1 . . . . A 28 CYS HA . 25974 1 175 . 1 . 1 28 28 CYS HB2 H 1 3.290 0.02 . 2 . . . . A 28 CYS HB2 . 25974 1 176 . 1 . 1 28 28 CYS HB3 H 1 2.846 0.02 . 2 . . . . A 28 CYS HB3 . 25974 1 177 . 1 . 1 28 28 CYS N N 15 120.248 0.173 . 1 . . . . A 28 CYS N . 25974 1 178 . 1 . 1 29 29 PRO HA H 1 4.426 0.02 . 1 . . . . A 29 PRO HA . 25974 1 179 . 1 . 1 29 29 PRO HB2 H 1 2.546 0.02 . 2 . . . . A 29 PRO HB2 . 25974 1 180 . 1 . 1 29 29 PRO HB3 H 1 1.532 0.02 . 2 . . . . A 29 PRO HB3 . 25974 1 181 . 1 . 1 29 29 PRO HG2 H 1 2.279 0.02 . 2 . . . . A 29 PRO HG2 . 25974 1 182 . 1 . 1 29 29 PRO HG3 H 1 2.140 0.02 . 2 . . . . A 29 PRO HG3 . 25974 1 183 . 1 . 1 29 29 PRO HD2 H 1 3.689 0.002 . 1 . . . . A 29 PRO HD2 . 25974 1 184 . 1 . 1 30 30 LYS H H 1 8.002 0.012 . 1 . . . . A 30 LYS H . 25974 1 185 . 1 . 1 30 30 LYS HA H 1 3.949 0.02 . 1 . . . . A 30 LYS HA . 25974 1 186 . 1 . 1 30 30 LYS HB2 H 1 1.414 0.02 . 2 . . . . A 30 LYS HB2 . 25974 1 187 . 1 . 1 30 30 LYS HB3 H 1 1.560 0.02 . 2 . . . . A 30 LYS HB3 . 25974 1 188 . 1 . 1 30 30 LYS HG2 H 1 1.023 0.02 . 1 . . . . A 30 LYS HG2 . 25974 1 189 . 1 . 1 30 30 LYS N N 15 115.643 0.125 . 1 . . . . A 30 LYS N . 25974 1 190 . 1 . 1 31 31 PHE H H 1 6.308 0.014 . 1 . . . . A 31 PHE H . 25974 1 191 . 1 . 1 31 31 PHE HA H 1 4.504 0.02 . 1 . . . . A 31 PHE HA . 25974 1 192 . 1 . 1 31 31 PHE HB2 H 1 3.460 0.003 . 2 . . . . A 31 PHE HB2 . 25974 1 193 . 1 . 1 31 31 PHE HB3 H 1 2.514 0.005 . 2 . . . . A 31 PHE HB3 . 25974 1 194 . 1 . 1 31 31 PHE HE1 H 1 7.239 0.02 . 1 . . . . A 31 PHE HE1 . 25974 1 195 . 1 . 1 31 31 PHE HE2 H 1 7.239 0.02 . 1 . . . . A 31 PHE HE2 . 25974 1 196 . 1 . 1 31 31 PHE HZ H 1 7.430 0.02 . 1 . . . . A 31 PHE HZ . 25974 1 197 . 1 . 1 31 31 PHE N N 15 116.470 0.114 . 1 . . . . A 31 PHE N . 25974 1 198 . 1 . 1 32 32 ASP HA H 1 4.144 0.02 . 1 . . . . A 32 ASP HA . 25974 1 199 . 1 . 1 32 32 ASP HB2 H 1 2.599 0.02 . 1 . . . . A 32 ASP HB2 . 25974 1 200 . 1 . 1 33 33 ASN H H 1 8.564 0.002 . 1 . . . . A 33 ASN H . 25974 1 201 . 1 . 1 33 33 ASN HA H 1 4.673 0.02 . 1 . . . . A 33 ASN HA . 25974 1 202 . 1 . 1 33 33 ASN HB2 H 1 3.134 0.02 . 2 . . . . A 33 ASN HB2 . 25974 1 203 . 1 . 1 33 33 ASN HB3 H 1 2.879 0.02 . 2 . . . . A 33 ASN HB3 . 25974 1 204 . 1 . 1 33 33 ASN HD21 H 1 6.798 0.02 . 1 . . . . A 33 ASN HD21 . 25974 1 205 . 1 . 1 33 33 ASN HD22 H 1 7.519 0.02 . 1 . . . . A 33 ASN HD22 . 25974 1 206 . 1 . 1 33 33 ASN N N 15 113.110 0.004 . 1 . . . . A 33 ASN N . 25974 1 207 . 1 . 1 34 34 LYS H H 1 7.914 0.018 . 1 . . . . A 34 LYS H . 25974 1 208 . 1 . 1 34 34 LYS HA H 1 4.984 0.02 . 1 . . . . A 34 LYS HA . 25974 1 209 . 1 . 1 34 34 LYS HB2 H 1 2.289 0.02 . 2 . . . . A 34 LYS HB2 . 25974 1 210 . 1 . 1 34 34 LYS HB3 H 1 1.600 0.02 . 2 . . . . A 34 LYS HB3 . 25974 1 211 . 1 . 1 34 34 LYS HG2 H 1 1.410 0.02 . 1 . . . . A 34 LYS HG2 . 25974 1 212 . 1 . 1 34 34 LYS HD2 H 1 1.825 0.02 . 1 . . . . A 34 LYS HD2 . 25974 1 213 . 1 . 1 34 34 LYS N N 15 120.347 0.186 . 1 . . . . A 34 LYS N . 25974 1 214 . 1 . 1 35 35 LYS H H 1 7.005 0.012 . 1 . . . . A 35 LYS H . 25974 1 215 . 1 . 1 35 35 LYS HA H 1 4.608 0.02 . 1 . . . . A 35 LYS HA . 25974 1 216 . 1 . 1 35 35 LYS HB2 H 1 1.793 0.02 . 2 . . . . A 35 LYS HB2 . 25974 1 217 . 1 . 1 35 35 LYS HB3 H 1 1.631 0.02 . 2 . . . . A 35 LYS HB3 . 25974 1 218 . 1 . 1 35 35 LYS HG2 H 1 0.819 0.02 . 1 . . . . A 35 LYS HG2 . 25974 1 219 . 1 . 1 35 35 LYS HD2 H 1 1.314 0.02 . 1 . . . . A 35 LYS HD2 . 25974 1 220 . 1 . 1 35 35 LYS N N 15 117.863 0.129 . 1 . . . . A 35 LYS N . 25974 1 221 . 1 . 1 36 36 CYS H H 1 8.817 0.016 . 1 . . . . A 36 CYS H . 25974 1 222 . 1 . 1 36 36 CYS HA H 1 4.857 0.02 . 1 . . . . A 36 CYS HA . 25974 1 223 . 1 . 1 36 36 CYS HB2 H 1 3.209 0.02 . 2 . . . . A 36 CYS HB2 . 25974 1 224 . 1 . 1 36 36 CYS HB3 H 1 2.959 0.02 . 2 . . . . A 36 CYS HB3 . 25974 1 225 . 1 . 1 36 36 CYS N N 15 118.915 0.131 . 1 . . . . A 36 CYS N . 25974 1 226 . 1 . 1 37 37 THR H H 1 9.980 0.012 . 1 . . . . A 37 THR H . 25974 1 227 . 1 . 1 37 37 THR HA H 1 4.300 0.02 . 1 . . . . A 37 THR HA . 25974 1 228 . 1 . 1 37 37 THR HG21 H 1 1.113 0.02 . 1 . . . . A 37 THR HG21 . 25974 1 229 . 1 . 1 37 37 THR HG22 H 1 1.113 0.02 . 1 . . . . A 37 THR HG22 . 25974 1 230 . 1 . 1 37 37 THR HG23 H 1 1.113 0.02 . 1 . . . . A 37 THR HG23 . 25974 1 231 . 1 . 1 37 37 THR N N 15 121.008 0.120 . 1 . . . . A 37 THR N . 25974 1 232 . 1 . 1 38 38 LYS H H 1 7.287 0.012 . 1 . . . . A 38 LYS H . 25974 1 233 . 1 . 1 38 38 LYS HA H 1 4.137 0.02 . 1 . . . . A 38 LYS HA . 25974 1 234 . 1 . 1 38 38 LYS HB2 H 1 1.760 0.02 . 2 . . . . A 38 LYS HB2 . 25974 1 235 . 1 . 1 38 38 LYS HB3 H 1 1.491 0.02 . 2 . . . . A 38 LYS HB3 . 25974 1 236 . 1 . 1 38 38 LYS HG2 H 1 1.264 0.02 . 1 . . . . A 38 LYS HG2 . 25974 1 237 . 1 . 1 38 38 LYS HD2 H 1 1.346 0.005 . 1 . . . . A 38 LYS HD2 . 25974 1 238 . 1 . 1 38 38 LYS HE2 H 1 2.921 0.02 . 1 . . . . A 38 LYS HE2 . 25974 1 239 . 1 . 1 38 38 LYS N N 15 122.326 0.134 . 1 . . . . A 38 LYS N . 25974 1 240 . 1 . 1 39 39 ASP H H 1 8.817 0.014 . 1 . . . . A 39 ASP H . 25974 1 241 . 1 . 1 39 39 ASP HA H 1 4.578 0.02 . 1 . . . . A 39 ASP HA . 25974 1 242 . 1 . 1 39 39 ASP HB2 H 1 2.600 0.02 . 2 . . . . A 39 ASP HB2 . 25974 1 243 . 1 . 1 39 39 ASP HB3 H 1 2.531 0.02 . 2 . . . . A 39 ASP HB3 . 25974 1 244 . 1 . 1 39 39 ASP N N 15 125.238 0.125 . 1 . . . . A 39 ASP N . 25974 1 245 . 1 . 1 40 40 ASN H H 1 9.532 0.016 . 1 . . . . A 40 ASN H . 25974 1 246 . 1 . 1 40 40 ASN HA H 1 4.272 0.02 . 1 . . . . A 40 ASN HA . 25974 1 247 . 1 . 1 40 40 ASN HB2 H 1 3.175 0.02 . 2 . . . . A 40 ASN HB2 . 25974 1 248 . 1 . 1 40 40 ASN HB3 H 1 3.070 0.02 . 2 . . . . A 40 ASN HB3 . 25974 1 249 . 1 . 1 40 40 ASN HD21 H 1 7.000 0.02 . 1 . . . . A 40 ASN HD21 . 25974 1 250 . 1 . 1 40 40 ASN HD22 H 1 7.557 0.02 . 1 . . . . A 40 ASN HD22 . 25974 1 251 . 1 . 1 40 40 ASN N N 15 114.713 0.142 . 1 . . . . A 40 ASN N . 25974 1 252 . 1 . 1 41 41 ASN H H 1 7.742 0.013 . 1 . . . . A 41 ASN H . 25974 1 253 . 1 . 1 41 41 ASN HA H 1 4.717 0.02 . 1 . . . . A 41 ASN HA . 25974 1 254 . 1 . 1 41 41 ASN HB2 H 1 2.835 0.02 . 2 . . . . A 41 ASN HB2 . 25974 1 255 . 1 . 1 41 41 ASN HB3 H 1 3.339 0.02 . 2 . . . . A 41 ASN HB3 . 25974 1 256 . 1 . 1 41 41 ASN HD21 H 1 7.572 0.02 . 1 . . . . A 41 ASN HD21 . 25974 1 257 . 1 . 1 41 41 ASN HD22 H 1 6.444 0.02 . 1 . . . . A 41 ASN HD22 . 25974 1 258 . 1 . 1 41 41 ASN N N 15 120.080 0.142 . 1 . . . . A 41 ASN N . 25974 1 259 . 1 . 1 42 42 LYS H H 1 8.397 0.016 . 1 . . . . A 42 LYS H . 25974 1 260 . 1 . 1 42 42 LYS HA H 1 4.346 0.005 . 1 . . . . A 42 LYS HA . 25974 1 261 . 1 . 1 42 42 LYS HB2 H 1 1.735 0.02 . 1 . . . . A 42 LYS HB2 . 25974 1 262 . 1 . 1 42 42 LYS HG2 H 1 1.356 0.019 . 2 . . . . A 42 LYS HG2 . 25974 1 263 . 1 . 1 42 42 LYS HG3 H 1 1.282 0.02 . 2 . . . . A 42 LYS HG3 . 25974 1 264 . 1 . 1 42 42 LYS N N 15 118.956 0.125 . 1 . . . . A 42 LYS N . 25974 1 265 . 1 . 1 43 43 CYS H H 1 7.397 0.017 . 1 . . . . A 43 CYS H . 25974 1 266 . 1 . 1 43 43 CYS HA H 1 5.335 0.02 . 1 . . . . A 43 CYS HA . 25974 1 267 . 1 . 1 43 43 CYS HB2 H 1 3.703 0.02 . 2 . . . . A 43 CYS HB2 . 25974 1 268 . 1 . 1 43 43 CYS HB3 H 1 2.664 0.02 . 2 . . . . A 43 CYS HB3 . 25974 1 269 . 1 . 1 43 43 CYS N N 15 112.235 0.209 . 1 . . . . A 43 CYS N . 25974 1 270 . 1 . 1 44 44 THR H H 1 8.674 0.015 . 1 . . . . A 44 THR H . 25974 1 271 . 1 . 1 44 44 THR HA H 1 5.221 0.02 . 1 . . . . A 44 THR HA . 25974 1 272 . 1 . 1 44 44 THR HB H 1 4.036 0.002 . 1 . . . . A 44 THR HB . 25974 1 273 . 1 . 1 44 44 THR HG21 H 1 1.095 0.02 . 1 . . . . A 44 THR HG21 . 25974 1 274 . 1 . 1 44 44 THR HG22 H 1 1.095 0.02 . 1 . . . . A 44 THR HG22 . 25974 1 275 . 1 . 1 44 44 THR HG23 H 1 1.095 0.02 . 1 . . . . A 44 THR HG23 . 25974 1 276 . 1 . 1 44 44 THR N N 15 112.586 0.092 . 1 . . . . A 44 THR N . 25974 1 277 . 1 . 1 45 45 VAL H H 1 8.555 0.016 . 1 . . . . A 45 VAL H . 25974 1 278 . 1 . 1 45 45 VAL HA H 1 4.430 0.02 . 1 . . . . A 45 VAL HA . 25974 1 279 . 1 . 1 45 45 VAL HB H 1 1.202 0.002 . 1 . . . . A 45 VAL HB . 25974 1 280 . 1 . 1 45 45 VAL HG11 H 1 0.450 0.02 . 2 . . . . A 45 VAL HG11 . 25974 1 281 . 1 . 1 45 45 VAL HG12 H 1 0.450 0.02 . 2 . . . . A 45 VAL HG12 . 25974 1 282 . 1 . 1 45 45 VAL HG13 H 1 0.450 0.02 . 2 . . . . A 45 VAL HG13 . 25974 1 283 . 1 . 1 45 45 VAL HG21 H 1 0.419 0.02 . 2 . . . . A 45 VAL HG21 . 25974 1 284 . 1 . 1 45 45 VAL HG22 H 1 0.419 0.02 . 2 . . . . A 45 VAL HG22 . 25974 1 285 . 1 . 1 45 45 VAL HG23 H 1 0.419 0.02 . 2 . . . . A 45 VAL HG23 . 25974 1 286 . 1 . 1 45 45 VAL N N 15 121.814 0.171 . 1 . . . . A 45 VAL N . 25974 1 287 . 1 . 1 46 46 ASP H H 1 8.519 0.017 . 1 . . . . A 46 ASP H . 25974 1 288 . 1 . 1 46 46 ASP HA H 1 5.334 0.02 . 1 . . . . A 46 ASP HA . 25974 1 289 . 1 . 1 46 46 ASP HB2 H 1 2.402 0.02 . 2 . . . . A 46 ASP HB2 . 25974 1 290 . 1 . 1 46 46 ASP HB3 H 1 3.302 0.02 . 2 . . . . A 46 ASP HB3 . 25974 1 291 . 1 . 1 46 46 ASP N N 15 126.626 0.160 . 1 . . . . A 46 ASP N . 25974 1 292 . 1 . 1 47 47 THR H H 1 9.116 0.015 . 1 . . . . A 47 THR H . 25974 1 293 . 1 . 1 47 47 THR HA H 1 4.187 0.02 . 1 . . . . A 47 THR HA . 25974 1 294 . 1 . 1 47 47 THR HB H 1 4.589 0.002 . 1 . . . . A 47 THR HB . 25974 1 295 . 1 . 1 47 47 THR HG21 H 1 1.296 0.02 . 1 . . . . A 47 THR HG21 . 25974 1 296 . 1 . 1 47 47 THR HG22 H 1 1.296 0.02 . 1 . . . . A 47 THR HG22 . 25974 1 297 . 1 . 1 47 47 THR HG23 H 1 1.296 0.02 . 1 . . . . A 47 THR HG23 . 25974 1 298 . 1 . 1 47 47 THR N N 15 114.334 0.120 . 1 . . . . A 47 THR N . 25974 1 299 . 1 . 1 48 48 TYR H H 1 8.803 0.013 . 1 . . . . A 48 TYR H . 25974 1 300 . 1 . 1 48 48 TYR HA H 1 4.374 0.02 . 1 . . . . A 48 TYR HA . 25974 1 301 . 1 . 1 48 48 TYR HB2 H 1 3.106 0.02 . 2 . . . . A 48 TYR HB2 . 25974 1 302 . 1 . 1 48 48 TYR HB3 H 1 2.872 0.02 . 2 . . . . A 48 TYR HB3 . 25974 1 303 . 1 . 1 48 48 TYR HD1 H 1 7.017 0.02 . 1 . . . . A 48 TYR HD1 . 25974 1 304 . 1 . 1 48 48 TYR HD2 H 1 7.017 0.02 . 1 . . . . A 48 TYR HD2 . 25974 1 305 . 1 . 1 48 48 TYR HE1 H 1 6.758 0.02 . 1 . . . . A 48 TYR HE1 . 25974 1 306 . 1 . 1 48 48 TYR HE2 H 1 6.758 0.02 . 1 . . . . A 48 TYR HE2 . 25974 1 307 . 1 . 1 48 48 TYR N N 15 124.010 0.151 . 1 . . . . A 48 TYR N . 25974 1 308 . 1 . 1 49 49 ASN H H 1 7.433 0.011 . 1 . . . . A 49 ASN H . 25974 1 309 . 1 . 1 49 49 ASN HA H 1 4.475 0.02 . 1 . . . . A 49 ASN HA . 25974 1 310 . 1 . 1 49 49 ASN HB2 H 1 2.475 0.02 . 2 . . . . A 49 ASN HB2 . 25974 1 311 . 1 . 1 49 49 ASN HB3 H 1 2.739 0.02 . 2 . . . . A 49 ASN HB3 . 25974 1 312 . 1 . 1 49 49 ASN HD21 H 1 6.695 0.02 . 1 . . . . A 49 ASN HD21 . 25974 1 313 . 1 . 1 49 49 ASN HD22 H 1 7.593 0.02 . 1 . . . . A 49 ASN HD22 . 25974 1 314 . 1 . 1 49 49 ASN N N 15 113.668 0.121 . 1 . . . . A 49 ASN N . 25974 1 315 . 1 . 1 50 50 ASN H H 1 7.863 0.016 . 1 . . . . A 50 ASN H . 25974 1 316 . 1 . 1 50 50 ASN HA H 1 4.199 0.02 . 1 . . . . A 50 ASN HA . 25974 1 317 . 1 . 1 50 50 ASN HB2 H 1 2.925 0.02 . 2 . . . . A 50 ASN HB2 . 25974 1 318 . 1 . 1 50 50 ASN HB3 H 1 2.690 0.02 . 2 . . . . A 50 ASN HB3 . 25974 1 319 . 1 . 1 50 50 ASN HD21 H 1 6.586 0.02 . 1 . . . . A 50 ASN HD21 . 25974 1 320 . 1 . 1 50 50 ASN HD22 H 1 7.387 0.02 . 1 . . . . A 50 ASN HD22 . 25974 1 321 . 1 . 1 50 50 ASN N N 15 117.403 0.152 . 1 . . . . A 50 ASN N . 25974 1 322 . 1 . 1 51 51 ALA H H 1 7.853 0.014 . 1 . . . . A 51 ALA H . 25974 1 323 . 1 . 1 51 51 ALA HA H 1 4.437 0.02 . 1 . . . . A 51 ALA HA . 25974 1 324 . 1 . 1 51 51 ALA HB1 H 1 1.294 0.02 . 1 . . . . A 51 ALA HB1 . 25974 1 325 . 1 . 1 51 51 ALA HB2 H 1 1.294 0.02 . 1 . . . . A 51 ALA HB2 . 25974 1 326 . 1 . 1 51 51 ALA HB3 H 1 1.294 0.02 . 1 . . . . A 51 ALA HB3 . 25974 1 327 . 1 . 1 51 51 ALA N N 15 121.102 0.133 . 1 . . . . A 51 ALA N . 25974 1 328 . 1 . 1 52 52 VAL H H 1 8.297 0.018 . 1 . . . . A 52 VAL H . 25974 1 329 . 1 . 1 52 52 VAL HA H 1 4.875 0.02 . 1 . . . . A 52 VAL HA . 25974 1 330 . 1 . 1 52 52 VAL HB H 1 1.929 0.02 . 1 . . . . A 52 VAL HB . 25974 1 331 . 1 . 1 52 52 VAL HG11 H 1 0.998 0.02 . 2 . . . . A 52 VAL HG11 . 25974 1 332 . 1 . 1 52 52 VAL HG12 H 1 0.998 0.02 . 2 . . . . A 52 VAL HG12 . 25974 1 333 . 1 . 1 52 52 VAL HG13 H 1 0.998 0.02 . 2 . . . . A 52 VAL HG13 . 25974 1 334 . 1 . 1 52 52 VAL HG21 H 1 0.916 0.02 . 2 . . . . A 52 VAL HG21 . 25974 1 335 . 1 . 1 52 52 VAL HG22 H 1 0.916 0.02 . 2 . . . . A 52 VAL HG22 . 25974 1 336 . 1 . 1 52 52 VAL HG23 H 1 0.916 0.02 . 2 . . . . A 52 VAL HG23 . 25974 1 337 . 1 . 1 52 52 VAL N N 15 126.326 0.124 . 1 . . . . A 52 VAL N . 25974 1 338 . 1 . 1 53 53 ASP H H 1 8.519 0.016 . 1 . . . . A 53 ASP H . 25974 1 339 . 1 . 1 53 53 ASP HA H 1 4.795 0.02 . 1 . . . . A 53 ASP HA . 25974 1 340 . 1 . 1 53 53 ASP HB2 H 1 2.816 0.02 . 2 . . . . A 53 ASP HB2 . 25974 1 341 . 1 . 1 53 53 ASP HB3 H 1 2.310 0.02 . 2 . . . . A 53 ASP HB3 . 25974 1 342 . 1 . 1 53 53 ASP N N 15 125.100 0.161 . 1 . . . . A 53 ASP N . 25974 1 343 . 1 . 1 54 54 CYS H H 1 8.609 0.019 . 1 . . . . A 54 CYS H . 25974 1 344 . 1 . 1 54 54 CYS HA H 1 4.678 0.02 . 1 . . . . A 54 CYS HA . 25974 1 345 . 1 . 1 54 54 CYS HB2 H 1 3.496 0.001 . 1 . . . . A 54 CYS HB2 . 25974 1 346 . 1 . 1 54 54 CYS N N 15 126.377 0.247 . 1 . . . . A 54 CYS N . 25974 1 347 . 1 . 1 55 55 ASP H H 1 7.579 0.015 . 1 . . . . A 55 ASP H . 25974 1 348 . 1 . 1 55 55 ASP HA H 1 4.861 0.02 . 1 . . . . A 55 ASP HA . 25974 1 349 . 1 . 1 55 55 ASP HB2 H 1 2.688 0.02 . 1 . . . . A 55 ASP HB2 . 25974 1 350 . 1 . 1 55 55 ASP N N 15 128.711 0.095 . 1 . . . . A 55 ASP N . 25974 1 stop_ save_