data_26001 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26001 _Entry.Title ; Structure, Dynamics and functional Aspects of the antifungal protein sfPAFB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-03-17 _Entry.Accession_date 2016-03-24 _Entry.Last_release_date 2016-03-24 _Entry.Original_release_date 2016-03-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'two residues shorter sequence at the N terminus if compared to "pgAFP" or "PAFB"' _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 Gyula Batta . . . . 26001 2 Adam Fizil . . . . 26001 3 Dorottya Hajdu . . . . 26001 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' . 26001 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AFP . 26001 NFAP . 26001 PAF . 26001 antifungal . 26001 disulfide . 26001 peptide . 26001 protein . 26001 'short form' . 26001 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26001 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 195 26001 '15N chemical shifts' 58 26001 '1H chemical shifts' 330 26001 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 2016-03-17 update BMRB 'update entry citation' 26001 1 . . 2017-04-17 2016-03-17 original author 'original release' 26001 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2NC2 'BMRB Entry Tracking System' 26001 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26001 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 30738898 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution structure and novel insights into phylogeny and mode of action of the Neosartorya (Aspergillus) fischeri antifungal protein (NFAP) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Biol. Macromol.' _Citation.Journal_name_full 'International journal of biological macromolecules' _Citation.Journal_volume 129 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-0003 _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 511 _Citation.Page_last 522 _Citation.Year 2019 _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 Dorottya Hajdu D. . . . 26001 1 2 Anna Huber A. . . . 26001 1 3 Andras Czajlik A. . . . 26001 1 4 Liliana Toth L. . . . 26001 1 5 Zoltan Kele Z. . . . 26001 1 6 Sandor Kocsube S. . . . 26001 1 7 Adam Fizil A. . . . 26001 1 8 Florentine Marx F. . . . 26001 1 9 Laszlo Galgoczy L. . . . 26001 1 10 Gyula Batta G. . . . 26001 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26001 _Assembly.ID 1 _Assembly.Name 'antifungal protein sfPAFB' _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 'antifungal protein sfPAFB' 1 $sfPAFB A . yes native no no . . . 26001 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_asym_ID_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_asym_ID_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 entity 1 CYS 6 6 SG . 1 entity 1 CYS 34 34 SG . . . 6 CYS SG . . . 34 CYS SG 26001 1 2 disulfide single . 1 entity 1 CYS 13 13 SG . 1 entity 1 CYS 41 41 SG . . . 13 CYS SG . . . 41 CYS SG 26001 1 3 disulfide single . 1 entity 1 CYS 26 26 SG . 1 entity 1 CYS 52 52 SG . . . 26 CYS SG . . . 52 CYS SG 26001 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 6 6 HG . 6 . . 26001 1 2 . 1 1 CYS 13 13 HG . 13 . . 26001 1 3 . 1 1 CYS 26 26 HG . 26 . . 26001 1 4 . 1 1 CYS 34 34 HG . 34 . . 26001 1 5 . 1 1 CYS 41 41 HG . 41 . . 26001 1 6 . 1 1 CYS 52 52 HG . 52 . . 26001 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_sfPAFB _Entity.Sf_category entity _Entity.Sf_framecode sfPAFB _Entity.Entry_ID 26001 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name sfPAFB _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 ; KFGGECSLKHNTCTYLKGGK NHVVNCGSAANKKCKSDRHH CEYDEHHKRVDCQTPV ; _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 56 _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 6316.193 _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 LYS . 26001 1 2 2 PHE . 26001 1 3 3 GLY . 26001 1 4 4 GLY . 26001 1 5 5 GLU . 26001 1 6 6 CYS . 26001 1 7 7 SER . 26001 1 8 8 LEU . 26001 1 9 9 LYS . 26001 1 10 10 HIS . 26001 1 11 11 ASN . 26001 1 12 12 THR . 26001 1 13 13 CYS . 26001 1 14 14 THR . 26001 1 15 15 TYR . 26001 1 16 16 LEU . 26001 1 17 17 LYS . 26001 1 18 18 GLY . 26001 1 19 19 GLY . 26001 1 20 20 LYS . 26001 1 21 21 ASN . 26001 1 22 22 HIS . 26001 1 23 23 VAL . 26001 1 24 24 VAL . 26001 1 25 25 ASN . 26001 1 26 26 CYS . 26001 1 27 27 GLY . 26001 1 28 28 SER . 26001 1 29 29 ALA . 26001 1 30 30 ALA . 26001 1 31 31 ASN . 26001 1 32 32 LYS . 26001 1 33 33 LYS . 26001 1 34 34 CYS . 26001 1 35 35 LYS . 26001 1 36 36 SER . 26001 1 37 37 ASP . 26001 1 38 38 ARG . 26001 1 39 39 HIS . 26001 1 40 40 HIS . 26001 1 41 41 CYS . 26001 1 42 42 GLU . 26001 1 43 43 TYR . 26001 1 44 44 ASP . 26001 1 45 45 GLU . 26001 1 46 46 HIS . 26001 1 47 47 HIS . 26001 1 48 48 LYS . 26001 1 49 49 ARG . 26001 1 50 50 VAL . 26001 1 51 51 ASP . 26001 1 52 52 CYS . 26001 1 53 53 GLN . 26001 1 54 54 THR . 26001 1 55 55 PRO . 26001 1 56 56 VAL . 26001 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 . LYS 1 1 26001 1 . PHE 2 2 26001 1 . GLY 3 3 26001 1 . GLY 4 4 26001 1 . GLU 5 5 26001 1 . CYS 6 6 26001 1 . SER 7 7 26001 1 . LEU 8 8 26001 1 . LYS 9 9 26001 1 . HIS 10 10 26001 1 . ASN 11 11 26001 1 . THR 12 12 26001 1 . CYS 13 13 26001 1 . THR 14 14 26001 1 . TYR 15 15 26001 1 . LEU 16 16 26001 1 . LYS 17 17 26001 1 . GLY 18 18 26001 1 . GLY 19 19 26001 1 . LYS 20 20 26001 1 . ASN 21 21 26001 1 . HIS 22 22 26001 1 . VAL 23 23 26001 1 . VAL 24 24 26001 1 . ASN 25 25 26001 1 . CYS 26 26 26001 1 . GLY 27 27 26001 1 . SER 28 28 26001 1 . ALA 29 29 26001 1 . ALA 30 30 26001 1 . ASN 31 31 26001 1 . LYS 32 32 26001 1 . LYS 33 33 26001 1 . CYS 34 34 26001 1 . LYS 35 35 26001 1 . SER 36 36 26001 1 . ASP 37 37 26001 1 . ARG 38 38 26001 1 . HIS 39 39 26001 1 . HIS 40 40 26001 1 . CYS 41 41 26001 1 . GLU 42 42 26001 1 . TYR 43 43 26001 1 . ASP 44 44 26001 1 . GLU 45 45 26001 1 . HIS 46 46 26001 1 . HIS 47 47 26001 1 . LYS 48 48 26001 1 . ARG 49 49 26001 1 . VAL 50 50 26001 1 . ASP 51 51 26001 1 . CYS 52 52 26001 1 . GLN 53 53 26001 1 . THR 54 54 26001 1 . PRO 55 55 26001 1 . VAL 56 56 26001 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 26001 _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 $sfPAFB . 5076 organism . 'Penicillium chrysogenum' 'Penicillium chrysogenum' . . Eukaryota Fungi Penicillium chrysogenum Q176 . . . . . . . . . . pafB . 26001 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 26001 _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 $sfPAFB . 'recombinant technology' 'Penicillium chrysogenum' . . 5076 Penicillium chrysogenum 'Q176 Delta-paf' . . . . . pSK275pafB . . . 26001 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26001 _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 entity '[U-100% 13C; U-100% 15N]' . . 1 $sfPAFB . protein 0.65 . . mM . . . . 26001 1 2 'acetic acid' '[U-100% 2H]' . . . . . buffer 20 . . mM . . . . 26001 1 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 26001 1 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 26001 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26001 _Sample.ID 2 _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 entity 'natural abundance' . . 1 $sfPAFB . protein 1 . . mM . . . . 26001 2 2 'acetic acid' [U-2H] . . . . . buffer 20 . . mM . . . . 26001 2 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 26001 2 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 26001 2 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 26001 _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' 7.5 . mM 26001 1 pH 4.5 . pH 26001 1 pressure 1 . atm 26001 1 temperature 298 . K 26001 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26001 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version '2.1; 3.0' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26001 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 26001 1 . processing 26001 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 26001 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 8.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 26001 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 26001 2 . 'peak picking' 26001 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 26001 _Software.ID 3 _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, Mumenthaler and Wuthrich' . . 26001 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 26001 3 stop_ save_ save_ATNOS _Software.Sf_category software _Software.Sf_framecode ATNOS _Software.Entry_ID 26001 _Software.ID 4 _Software.Type . _Software.Name ATNOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 26001 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 26001 4 stop_ save_ save_CANDID _Software.Sf_category software _Software.Sf_framecode CANDID _Software.Entry_ID 26001 _Software.ID 5 _Software.Type . _Software.Name 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' . . 26001 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 26001 5 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 26001 _Software.ID 6 _Software.Type . _Software.Name TALOS+ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 26001 6 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 26001 6 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 26001 _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 26001 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 26001 _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 II' . 500 . . . 26001 1 2 spectrometer_2 Bruker 'Avance III' . 700 . . . 26001 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 26001 _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 . . . . . . . . . . . . . . . . 26001 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 9 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 10 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 11 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 12 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 13 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 14 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 15 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 16 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 17 HBCBCGCDHD no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26001 1 18 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26001 1 19 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26001 1 20 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26001 1 21 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26001 1 22 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26001 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 26001 _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 . . . . . 26001 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'insert at outer edge of experimental sample tube,insert at center of a separate sample tube' . . . . 26001 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26001 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 26001 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 26001 1 3 '3D HNCO' 1 $sample_1 isotropic 26001 1 4 '3D HNCA' 1 $sample_1 isotropic 26001 1 5 '3D HNCACB' 1 $sample_1 isotropic 26001 1 8 '3D HCCH-TOCSY' 1 $sample_1 isotropic 26001 1 12 '3D 1H-15N NOESY' 1 $sample_1 isotropic 26001 1 13 '3D 1H-15N TOCSY' 1 $sample_1 isotropic 26001 1 17 HBCBCGCDHD 1 $sample_1 isotropic 26001 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 PHE H H 1 8.7 0.02 . 1 . . . . A 2 PHE H . 26001 1 2 . 1 . 1 2 2 PHE HA H 1 4.852 0.02 . 1 . . . . A 2 PHE HA . 26001 1 3 . 1 . 1 2 2 PHE HB2 H 1 3.132 0.02 . 2 . . . . A 2 PHE HB2 . 26001 1 4 . 1 . 1 2 2 PHE HB3 H 1 2.252 0.02 . 2 . . . . A 2 PHE HB3 . 26001 1 5 . 1 . 1 2 2 PHE HD1 H 1 7.227 0.02 . 1 . . . . A 2 PHE HD1 . 26001 1 6 . 1 . 1 2 2 PHE HD2 H 1 7.227 0.02 . 1 . . . . A 2 PHE HD2 . 26001 1 7 . 1 . 1 2 2 PHE HE1 H 1 7.165 0.02 . 1 . . . . A 2 PHE HE1 . 26001 1 8 . 1 . 1 2 2 PHE HE2 H 1 7.165 0.02 . 1 . . . . A 2 PHE HE2 . 26001 1 9 . 1 . 1 2 2 PHE C C 13 174.926 0.3 . 1 . . . . A 2 PHE C . 26001 1 10 . 1 . 1 2 2 PHE CA C 13 57.092 0.3 . 1 . . . . A 2 PHE CA . 26001 1 11 . 1 . 1 2 2 PHE CB C 13 42.335 0.3 . 1 . . . . A 2 PHE CB . 26001 1 12 . 1 . 1 2 2 PHE N N 15 120.327 0.3 . 1 . . . . A 2 PHE N . 26001 1 13 . 1 . 1 3 3 GLY H H 1 8.913 0.02 . 1 . . . . A 3 GLY H . 26001 1 14 . 1 . 1 3 3 GLY HA2 H 1 4.85 0.02 . 2 . . . . A 3 GLY HA2 . 26001 1 15 . 1 . 1 3 3 GLY HA3 H 1 3.892 0.02 . 2 . . . . A 3 GLY HA3 . 26001 1 16 . 1 . 1 3 3 GLY C C 13 173.443 0.3 . 1 . . . . A 3 GLY C . 26001 1 17 . 1 . 1 3 3 GLY CA C 13 44.114 0.3 . 1 . . . . A 3 GLY CA . 26001 1 18 . 1 . 1 3 3 GLY N N 15 110.104 0.3 . 1 . . . . A 3 GLY N . 26001 1 19 . 1 . 1 4 4 GLY H H 1 8.32 0.02 . 1 . . . . A 4 GLY H . 26001 1 20 . 1 . 1 4 4 GLY HA2 H 1 4.407 0.02 . 2 . . . . A 4 GLY HA2 . 26001 1 21 . 1 . 1 4 4 GLY HA3 H 1 4.266 0.02 . 2 . . . . A 4 GLY HA3 . 26001 1 22 . 1 . 1 4 4 GLY C C 13 173.779 0.3 . 1 . . . . A 4 GLY C . 26001 1 23 . 1 . 1 4 4 GLY CA C 13 45.746 0.3 . 1 . . . . A 4 GLY CA . 26001 1 24 . 1 . 1 4 4 GLY N N 15 109.968 0.3 . 1 . . . . A 4 GLY N . 26001 1 25 . 1 . 1 5 5 GLU H H 1 7.94 0.02 . 1 . . . . A 5 GLU H . 26001 1 26 . 1 . 1 5 5 GLU HA H 1 5.056 0.02 . 1 . . . . A 5 GLU HA . 26001 1 27 . 1 . 1 5 5 GLU HB2 H 1 1.761 0.02 . 2 . . . . A 5 GLU HB2 . 26001 1 28 . 1 . 1 5 5 GLU HB3 H 1 1.671 0.02 . 2 . . . . A 5 GLU HB3 . 26001 1 29 . 1 . 1 5 5 GLU HG2 H 1 2.201 0.02 . 2 . . . . A 5 GLU HG2 . 26001 1 30 . 1 . 1 5 5 GLU HG3 H 1 2.113 0.02 . 2 . . . . A 5 GLU HG3 . 26001 1 31 . 1 . 1 5 5 GLU C C 13 176.718 0.3 . 1 . . . . A 5 GLU C . 26001 1 32 . 1 . 1 5 5 GLU CA C 13 54.154 0.3 . 1 . . . . A 5 GLU CA . 26001 1 33 . 1 . 1 5 5 GLU CB C 13 33.486 0.3 . 1 . . . . A 5 GLU CB . 26001 1 34 . 1 . 1 5 5 GLU CG C 13 36.01 0.3 . 1 . . . . A 5 GLU CG . 26001 1 35 . 1 . 1 5 5 GLU N N 15 119.495 0.3 . 1 . . . . A 5 GLU N . 26001 1 36 . 1 . 1 6 6 CYS H H 1 9.551 0.02 . 1 . . . . A 6 CYS H . 26001 1 37 . 1 . 1 6 6 CYS HA H 1 6.28 0.02 . 1 . . . . A 6 CYS HA . 26001 1 38 . 1 . 1 6 6 CYS HB2 H 1 3.573 0.02 . 2 . . . . A 6 CYS HB2 . 26001 1 39 . 1 . 1 6 6 CYS HB3 H 1 2.866 0.02 . 2 . . . . A 6 CYS HB3 . 26001 1 40 . 1 . 1 6 6 CYS C C 13 172.128 0.3 . 1 . . . . A 6 CYS C . 26001 1 41 . 1 . 1 6 6 CYS CA C 13 53.015 0.3 . 1 . . . . A 6 CYS CA . 26001 1 42 . 1 . 1 6 6 CYS CB C 13 42.825 0.3 . 1 . . . . A 6 CYS CB . 26001 1 43 . 1 . 1 6 6 CYS N N 15 122.696 0.3 . 1 . . . . A 6 CYS N . 26001 1 44 . 1 . 1 7 7 SER H H 1 8.587 0.02 . 1 . . . . A 7 SER H . 26001 1 45 . 1 . 1 7 7 SER HA H 1 5.07 0.02 . 1 . . . . A 7 SER HA . 26001 1 46 . 1 . 1 7 7 SER HB2 H 1 4.003 0.02 . 2 . . . . A 7 SER HB2 . 26001 1 47 . 1 . 1 7 7 SER HB3 H 1 3.813 0.02 . 2 . . . . A 7 SER HB3 . 26001 1 48 . 1 . 1 7 7 SER C C 13 175.695 0.3 . 1 . . . . A 7 SER C . 26001 1 49 . 1 . 1 7 7 SER CA C 13 54.402 0.3 . 1 . . . . A 7 SER CA . 26001 1 50 . 1 . 1 7 7 SER CB C 13 64.365 0.3 . 1 . . . . A 7 SER CB . 26001 1 51 . 1 . 1 7 7 SER N N 15 115.277 0.3 . 1 . . . . A 7 SER N . 26001 1 52 . 1 . 1 8 8 LEU H H 1 9.017 0.02 . 1 . . . . A 8 LEU H . 26001 1 53 . 1 . 1 8 8 LEU HA H 1 3.645 0.02 . 1 . . . . A 8 LEU HA . 26001 1 54 . 1 . 1 8 8 LEU HB2 H 1 1.661 0.02 . 2 . . . . A 8 LEU HB2 . 26001 1 55 . 1 . 1 8 8 LEU HB3 H 1 1.056 0.02 . 2 . . . . A 8 LEU HB3 . 26001 1 56 . 1 . 1 8 8 LEU HG H 1 1.377 0.02 . 1 . . . . A 8 LEU HG . 26001 1 57 . 1 . 1 8 8 LEU HD11 H 1 0.8 0.02 . 2 . . . . A 8 LEU HD11 . 26001 1 58 . 1 . 1 8 8 LEU HD12 H 1 0.8 0.02 . 2 . . . . A 8 LEU HD12 . 26001 1 59 . 1 . 1 8 8 LEU HD13 H 1 0.8 0.02 . 2 . . . . A 8 LEU HD13 . 26001 1 60 . 1 . 1 8 8 LEU HD21 H 1 0.641 0.02 . 2 . . . . A 8 LEU HD21 . 26001 1 61 . 1 . 1 8 8 LEU HD22 H 1 0.641 0.02 . 2 . . . . A 8 LEU HD22 . 26001 1 62 . 1 . 1 8 8 LEU HD23 H 1 0.641 0.02 . 2 . . . . A 8 LEU HD23 . 26001 1 63 . 1 . 1 8 8 LEU CA C 13 57.751 0.3 . 1 . . . . A 8 LEU CA . 26001 1 64 . 1 . 1 8 8 LEU CB C 13 43.105 0.3 . 1 . . . . A 8 LEU CB . 26001 1 65 . 1 . 1 8 8 LEU CG C 13 25.886 0.3 . 1 . . . . A 8 LEU CG . 26001 1 66 . 1 . 1 8 8 LEU CD1 C 13 23.736 0.3 . 1 . . . . A 8 LEU CD1 . 26001 1 67 . 1 . 1 8 8 LEU CD2 C 13 23.736 0.3 . 1 . . . . A 8 LEU CD2 . 26001 1 68 . 1 . 1 8 8 LEU N N 15 133.387 0.3 . 1 . . . . A 8 LEU N . 26001 1 69 . 1 . 1 9 9 LYS H H 1 8.41 0.02 . 1 . . . . A 9 LYS H . 26001 1 70 . 1 . 1 9 9 LYS HA H 1 3.762 0.02 . 1 . . . . A 9 LYS HA . 26001 1 71 . 1 . 1 9 9 LYS HB2 H 1 1.496 0.02 . 2 . . . . A 9 LYS HB2 . 26001 1 72 . 1 . 1 9 9 LYS HB3 H 1 1.087 0.02 . 2 . . . . A 9 LYS HB3 . 26001 1 73 . 1 . 1 9 9 LYS HG2 H 1 0.943 0.02 . 2 . . . . A 9 LYS HG2 . 26001 1 74 . 1 . 1 9 9 LYS HG3 H 1 0.714 0.02 . 2 . . . . A 9 LYS HG3 . 26001 1 75 . 1 . 1 9 9 LYS HD2 H 1 1.406 0.02 . 1 . . . . A 9 LYS HD2 . 26001 1 76 . 1 . 1 9 9 LYS HD3 H 1 1.406 0.02 . 1 . . . . A 9 LYS HD3 . 26001 1 77 . 1 . 1 9 9 LYS HE2 H 1 2.756 0.02 . 1 . . . . A 9 LYS HE2 . 26001 1 78 . 1 . 1 9 9 LYS HE3 H 1 2.756 0.02 . 1 . . . . A 9 LYS HE3 . 26001 1 79 . 1 . 1 9 9 LYS C C 13 177.886 0.3 . 1 . . . . A 9 LYS C . 26001 1 80 . 1 . 1 9 9 LYS CA C 13 58.84 0.3 . 1 . . . . A 9 LYS CA . 26001 1 81 . 1 . 1 9 9 LYS CB C 13 32.614 0.3 . 1 . . . . A 9 LYS CB . 26001 1 82 . 1 . 1 9 9 LYS CG C 13 24.259 0.3 . 1 . . . . A 9 LYS CG . 26001 1 83 . 1 . 1 9 9 LYS CD C 13 29.024 0.3 . 1 . . . . A 9 LYS CD . 26001 1 84 . 1 . 1 9 9 LYS CE C 13 41.867 0.3 . 1 . . . . A 9 LYS CE . 26001 1 85 . 1 . 1 9 9 LYS N N 15 117.81 0.3 . 1 . . . . A 9 LYS N . 26001 1 86 . 1 . 1 10 10 HIS H H 1 7.551 0.02 . 1 . . . . A 10 HIS H . 26001 1 87 . 1 . 1 10 10 HIS HA H 1 4.618 0.02 . 1 . . . . A 10 HIS HA . 26001 1 88 . 1 . 1 10 10 HIS HB2 H 1 3.178 0.02 . 2 . . . . A 10 HIS HB2 . 26001 1 89 . 1 . 1 10 10 HIS HB3 H 1 2.756 0.02 . 2 . . . . A 10 HIS HB3 . 26001 1 90 . 1 . 1 10 10 HIS HD2 H 1 6.976 0.02 . 1 . . . . A 10 HIS HD2 . 26001 1 91 . 1 . 1 10 10 HIS C C 13 174.926 0.3 . 1 . . . . A 10 HIS C . 26001 1 92 . 1 . 1 10 10 HIS CA C 13 55.483 0.3 . 1 . . . . A 10 HIS CA . 26001 1 93 . 1 . 1 10 10 HIS CB C 13 31.076 0.3 . 1 . . . . A 10 HIS CB . 26001 1 94 . 1 . 1 10 10 HIS N N 15 112.191 0.3 . 1 . . . . A 10 HIS N . 26001 1 95 . 1 . 1 11 11 ASN H H 1 8.485 0.02 . 1 . . . . A 11 ASN H . 26001 1 96 . 1 . 1 11 11 ASN HA H 1 4.641 0.02 . 1 . . . . A 11 ASN HA . 26001 1 97 . 1 . 1 11 11 ASN HB2 H 1 3.287 0.02 . 2 . . . . A 11 ASN HB2 . 26001 1 98 . 1 . 1 11 11 ASN HB3 H 1 2.385 0.02 . 2 . . . . A 11 ASN HB3 . 26001 1 99 . 1 . 1 11 11 ASN HD21 H 1 7.094 0.02 . 1 . . . . A 11 ASN HD21 . 26001 1 100 . 1 . 1 11 11 ASN HD22 H 1 6.547 0.02 . 1 . . . . A 11 ASN HD22 . 26001 1 101 . 1 . 1 11 11 ASN C C 13 174.574 0.3 . 1 . . . . A 11 ASN C . 26001 1 102 . 1 . 1 11 11 ASN CA C 13 53.945 0.3 . 1 . . . . A 11 ASN CA . 26001 1 103 . 1 . 1 11 11 ASN CB C 13 37.16 0.3 . 1 . . . . A 11 ASN CB . 26001 1 104 . 1 . 1 11 11 ASN N N 15 119.867 0.3 . 1 . . . . A 11 ASN N . 26001 1 105 . 1 . 1 11 11 ASN ND2 N 15 109.356 0.3 . 1 . . . . A 11 ASN ND2 . 26001 1 106 . 1 . 1 12 12 THR H H 1 7.078 0.02 . 1 . . . . A 12 THR H . 26001 1 107 . 1 . 1 12 12 THR HA H 1 4.901 0.02 . 1 . . . . A 12 THR HA . 26001 1 108 . 1 . 1 12 12 THR HB H 1 3.96 0.02 . 1 . . . . A 12 THR HB . 26001 1 109 . 1 . 1 12 12 THR HG21 H 1 0.932 0.02 . 1 . . . . A 12 THR HG21 . 26001 1 110 . 1 . 1 12 12 THR HG22 H 1 0.932 0.02 . 1 . . . . A 12 THR HG22 . 26001 1 111 . 1 . 1 12 12 THR HG23 H 1 0.932 0.02 . 1 . . . . A 12 THR HG23 . 26001 1 112 . 1 . 1 12 12 THR CA C 13 58.351 0.3 . 1 . . . . A 12 THR CA . 26001 1 113 . 1 . 1 12 12 THR CB C 13 72.268 0.3 . 1 . . . . A 12 THR CB . 26001 1 114 . 1 . 1 12 12 THR CG2 C 13 21.121 0.3 . 1 . . . . A 12 THR CG2 . 26001 1 115 . 1 . 1 12 12 THR N N 15 104.205 0.3 . 1 . . . . A 12 THR N . 26001 1 116 . 1 . 1 13 13 CYS H H 1 9.563 0.02 . 1 . . . . A 13 CYS H . 26001 1 117 . 1 . 1 13 13 CYS HA H 1 4.731 0.02 . 1 . . . . A 13 CYS HA . 26001 1 118 . 1 . 1 13 13 CYS HB2 H 1 2.781 0.02 . 2 . . . . A 13 CYS HB2 . 26001 1 119 . 1 . 1 13 13 CYS HB3 H 1 2.622 0.02 . 2 . . . . A 13 CYS HB3 . 26001 1 120 . 1 . 1 13 13 CYS C C 13 173.275 0.3 . 1 . . . . A 13 CYS C . 26001 1 121 . 1 . 1 13 13 CYS CA C 13 53.595 0.3 . 1 . . . . A 13 CYS CA . 26001 1 122 . 1 . 1 13 13 CYS CB C 13 43.035 0.3 . 1 . . . . A 13 CYS CB . 26001 1 123 . 1 . 1 13 13 CYS N N 15 120.463 0.3 . 1 . . . . A 13 CYS N . 26001 1 124 . 1 . 1 14 14 THR H H 1 8.239 0.02 . 1 . . . . A 14 THR H . 26001 1 125 . 1 . 1 14 14 THR HA H 1 5.366 0.02 . 1 . . . . A 14 THR HA . 26001 1 126 . 1 . 1 14 14 THR HB H 1 3.948 0.02 . 1 . . . . A 14 THR HB . 26001 1 127 . 1 . 1 14 14 THR HG21 H 1 0.909 0.02 . 1 . . . . A 14 THR HG21 . 26001 1 128 . 1 . 1 14 14 THR HG22 H 1 0.909 0.02 . 1 . . . . A 14 THR HG22 . 26001 1 129 . 1 . 1 14 14 THR HG23 H 1 0.909 0.02 . 1 . . . . A 14 THR HG23 . 26001 1 130 . 1 . 1 14 14 THR C C 13 173.751 0.3 . 1 . . . . A 14 THR C . 26001 1 131 . 1 . 1 14 14 THR CA C 13 61.568 0.3 . 1 . . . . A 14 THR CA . 26001 1 132 . 1 . 1 14 14 THR CB C 13 69.324 0.3 . 1 . . . . A 14 THR CB . 26001 1 133 . 1 . 1 14 14 THR CG2 C 13 20.656 0.3 . 1 . . . . A 14 THR CG2 . 26001 1 134 . 1 . 1 14 14 THR N N 15 126.042 0.3 . 1 . . . . A 14 THR N . 26001 1 135 . 1 . 1 15 15 TYR H H 1 8.945 0.02 . 1 . . . . A 15 TYR H . 26001 1 136 . 1 . 1 15 15 TYR HA H 1 5.147 0.02 . 1 . . . . A 15 TYR HA . 26001 1 137 . 1 . 1 15 15 TYR HB2 H 1 2.834 0.02 . 2 . . . . A 15 TYR HB2 . 26001 1 138 . 1 . 1 15 15 TYR HB3 H 1 2.302 0.02 . 2 . . . . A 15 TYR HB3 . 26001 1 139 . 1 . 1 15 15 TYR HD1 H 1 6.409 0.02 . 1 . . . . A 15 TYR HD1 . 26001 1 140 . 1 . 1 15 15 TYR HD2 H 1 6.409 0.02 . 1 . . . . A 15 TYR HD2 . 26001 1 141 . 1 . 1 15 15 TYR HE1 H 1 5.741 0.02 . 1 . . . . A 15 TYR HE1 . 26001 1 142 . 1 . 1 15 15 TYR HE2 H 1 5.741 0.02 . 1 . . . . A 15 TYR HE2 . 26001 1 143 . 1 . 1 15 15 TYR C C 13 172.086 0.3 . 1 . . . . A 15 TYR C . 26001 1 144 . 1 . 1 15 15 TYR CA C 13 54.535 0.3 . 1 . . . . A 15 TYR CA . 26001 1 145 . 1 . 1 15 15 TYR CB C 13 41.806 0.3 . 1 . . . . A 15 TYR CB . 26001 1 146 . 1 . 1 15 15 TYR N N 15 125.458 0.3 . 1 . . . . A 15 TYR N . 26001 1 147 . 1 . 1 16 16 LEU H H 1 8.392 0.02 . 1 . . . . A 16 LEU H . 26001 1 148 . 1 . 1 16 16 LEU HA H 1 4.761 0.02 . 1 . . . . A 16 LEU HA . 26001 1 149 . 1 . 1 16 16 LEU HB2 H 1 1.577 0.02 . 1 . . . . A 16 LEU HB2 . 26001 1 150 . 1 . 1 16 16 LEU HB3 H 1 1.577 0.02 . 1 . . . . A 16 LEU HB3 . 26001 1 151 . 1 . 1 16 16 LEU HG H 1 1.449 0.02 . 1 . . . . A 16 LEU HG . 26001 1 152 . 1 . 1 16 16 LEU HD11 H 1 0.678 0.02 . 1 . . . . A 16 LEU HD11 . 26001 1 153 . 1 . 1 16 16 LEU HD12 H 1 0.678 0.02 . 1 . . . . A 16 LEU HD12 . 26001 1 154 . 1 . 1 16 16 LEU HD13 H 1 0.678 0.02 . 1 . . . . A 16 LEU HD13 . 26001 1 155 . 1 . 1 16 16 LEU HD21 H 1 0.678 0.02 . 1 . . . . A 16 LEU HD21 . 26001 1 156 . 1 . 1 16 16 LEU HD22 H 1 0.678 0.02 . 1 . . . . A 16 LEU HD22 . 26001 1 157 . 1 . 1 16 16 LEU HD23 H 1 0.678 0.02 . 1 . . . . A 16 LEU HD23 . 26001 1 158 . 1 . 1 16 16 LEU C C 13 177.01 0.3 . 1 . . . . A 16 LEU C . 26001 1 159 . 1 . 1 16 16 LEU CA C 13 53.827 0.3 . 1 . . . . A 16 LEU CA . 26001 1 160 . 1 . 1 16 16 LEU CB C 13 43.944 0.3 . 1 . . . . A 16 LEU CB . 26001 1 161 . 1 . 1 16 16 LEU CG C 13 27.242 0.3 . 1 . . . . A 16 LEU CG . 26001 1 162 . 1 . 1 16 16 LEU CD2 C 13 24.298 0.3 . 1 . . . . A 16 LEU CD2 . 26001 1 163 . 1 . 1 16 16 LEU N N 15 122.491 0.3 . 1 . . . . A 16 LEU N . 26001 1 164 . 1 . 1 17 17 LYS H H 1 8.566 0.02 . 1 . . . . A 17 LYS H . 26001 1 165 . 1 . 1 17 17 LYS HA H 1 4.403 0.02 . 1 . . . . A 17 LYS HA . 26001 1 166 . 1 . 1 17 17 LYS C C 13 177.143 0.3 . 1 . . . . A 17 LYS C . 26001 1 167 . 1 . 1 17 17 LYS CB C 13 34.843 0.3 . 1 . . . . A 17 LYS CB . 26001 1 168 . 1 . 1 17 17 LYS CD C 13 32.731 0.3 . 1 . . . . A 17 LYS CD . 26001 1 169 . 1 . 1 17 17 LYS CE C 13 41.662 0.3 . 1 . . . . A 17 LYS CE . 26001 1 170 . 1 . 1 17 17 LYS N N 15 123.953 0.3 . 1 . . . . A 17 LYS N . 26001 1 171 . 1 . 1 18 18 GLY HA2 H 1 3.897 0.02 . 2 . . . . A 18 GLY HA2 . 26001 1 172 . 1 . 1 18 18 GLY HA3 H 1 3.859 0.02 . 2 . . . . A 18 GLY HA3 . 26001 1 173 . 1 . 1 18 18 GLY CA C 13 47.104 0.3 . 1 . . . . A 18 GLY CA . 26001 1 174 . 1 . 1 19 19 GLY H H 1 8.626 0.02 . 1 . . . . A 19 GLY H . 26001 1 175 . 1 . 1 19 19 GLY HA2 H 1 4.076 0.02 . 2 . . . . A 19 GLY HA2 . 26001 1 176 . 1 . 1 19 19 GLY HA3 H 1 3.552 0.02 . 2 . . . . A 19 GLY HA3 . 26001 1 177 . 1 . 1 19 19 GLY C C 13 173.037 0.3 . 1 . . . . A 19 GLY C . 26001 1 178 . 1 . 1 19 19 GLY CA C 13 45.063 0.3 . 1 . . . . A 19 GLY CA . 26001 1 179 . 1 . 1 19 19 GLY N N 15 104.970 0.3 . 1 . . . . A 19 GLY N . 26001 1 180 . 1 . 1 20 20 LYS H H 1 7.518 0.02 . 1 . . . . A 20 LYS H . 26001 1 181 . 1 . 1 20 20 LYS HA H 1 4.503 0.02 . 1 . . . . A 20 LYS HA . 26001 1 182 . 1 . 1 20 20 LYS HB2 H 1 1.602 0.02 . 1 . . . . A 20 LYS HB2 . 26001 1 183 . 1 . 1 20 20 LYS HB3 H 1 1.602 0.02 . 1 . . . . A 20 LYS HB3 . 26001 1 184 . 1 . 1 20 20 LYS HG2 H 1 1.221 0.02 . 1 . . . . A 20 LYS HG2 . 26001 1 185 . 1 . 1 20 20 LYS HG3 H 1 1.221 0.02 . 1 . . . . A 20 LYS HG3 . 26001 1 186 . 1 . 1 20 20 LYS HD2 H 1 1.538 0.02 . 1 . . . . A 20 LYS HD2 . 26001 1 187 . 1 . 1 20 20 LYS HD3 H 1 1.538 0.02 . 1 . . . . A 20 LYS HD3 . 26001 1 188 . 1 . 1 20 20 LYS HE2 H 1 2.842 0.02 . 1 . . . . A 20 LYS HE2 . 26001 1 189 . 1 . 1 20 20 LYS HE3 H 1 2.842 0.02 . 1 . . . . A 20 LYS HE3 . 26001 1 190 . 1 . 1 20 20 LYS C C 13 174.844 0.3 . 1 . . . . A 20 LYS C . 26001 1 191 . 1 . 1 20 20 LYS CA C 13 53.735 0.3 . 1 . . . . A 20 LYS CA . 26001 1 192 . 1 . 1 20 20 LYS CB C 13 35.482 0.3 . 1 . . . . A 20 LYS CB . 26001 1 193 . 1 . 1 20 20 LYS CG C 13 24.303 0.3 . 1 . . . . A 20 LYS CG . 26001 1 194 . 1 . 1 20 20 LYS CD C 13 28.844 0.3 . 1 . . . . A 20 LYS CD . 26001 1 195 . 1 . 1 20 20 LYS CE C 13 39.079 0.3 . 1 . . . . A 20 LYS CE . 26001 1 196 . 1 . 1 20 20 LYS N N 15 119.34 0.3 . 1 . . . . A 20 LYS N . 26001 1 197 . 1 . 1 21 21 ASN H H 1 8.506 0.02 . 1 . . . . A 21 ASN H . 26001 1 198 . 1 . 1 21 21 ASN HA H 1 4.798 0.02 . 1 . . . . A 21 ASN HA . 26001 1 199 . 1 . 1 21 21 ASN HB2 H 1 2.393 0.02 . 2 . . . . A 21 ASN HB2 . 26001 1 200 . 1 . 1 21 21 ASN HB3 H 1 2.049 0.02 . 2 . . . . A 21 ASN HB3 . 26001 1 201 . 1 . 1 21 21 ASN HD21 H 1 7.068 0.02 . 1 . . . . A 21 ASN HD21 . 26001 1 202 . 1 . 1 21 21 ASN HD22 H 1 6.543 0.02 . 1 . . . . A 21 ASN HD22 . 26001 1 203 . 1 . 1 21 21 ASN C C 13 174.975 0.3 . 1 . . . . A 21 ASN C . 26001 1 204 . 1 . 1 21 21 ASN CA C 13 53.148 0.3 . 1 . . . . A 21 ASN CA . 26001 1 205 . 1 . 1 21 21 ASN CB C 13 39.188 0.3 . 1 . . . . A 21 ASN CB . 26001 1 206 . 1 . 1 21 21 ASN N N 15 121.641 0.3 . 1 . . . . A 21 ASN N . 26001 1 207 . 1 . 1 21 21 ASN ND2 N 15 110.287 0.3 . 1 . . . . A 21 ASN ND2 . 26001 1 208 . 1 . 1 22 22 HIS H H 1 8.824 0.02 . 1 . . . . A 22 HIS H . 26001 1 209 . 1 . 1 22 22 HIS HA H 1 4.218 0.02 . 1 . . . . A 22 HIS HA . 26001 1 210 . 1 . 1 22 22 HIS HB2 H 1 2.301 0.02 . 2 . . . . A 22 HIS HB2 . 26001 1 211 . 1 . 1 22 22 HIS HB3 H 1 1.245 0.02 . 2 . . . . A 22 HIS HB3 . 26001 1 212 . 1 . 1 22 22 HIS HD2 H 1 6.749 0.02 . 1 . . . . A 22 HIS HD2 . 26001 1 213 . 1 . 1 22 22 HIS C C 13 172.072 0.3 . 1 . . . . A 22 HIS C . 26001 1 214 . 1 . 1 22 22 HIS CA C 13 54.495 0.3 . 1 . . . . A 22 HIS CA . 26001 1 215 . 1 . 1 22 22 HIS CB C 13 31.285 0.3 . 1 . . . . A 22 HIS CB . 26001 1 216 . 1 . 1 22 22 HIS N N 15 123.154 0.3 . 1 . . . . A 22 HIS N . 26001 1 217 . 1 . 1 23 23 VAL H H 1 8.158 0.02 . 1 . . . . A 23 VAL H . 26001 1 218 . 1 . 1 23 23 VAL HA H 1 4.815 0.02 . 1 . . . . A 23 VAL HA . 26001 1 219 . 1 . 1 23 23 VAL HB H 1 1.662 0.02 . 1 . . . . A 23 VAL HB . 26001 1 220 . 1 . 1 23 23 VAL HG11 H 1 0.698 0.02 . 1 . . . . A 23 VAL HG11 . 26001 1 221 . 1 . 1 23 23 VAL HG12 H 1 0.698 0.02 . 1 . . . . A 23 VAL HG12 . 26001 1 222 . 1 . 1 23 23 VAL HG13 H 1 0.698 0.02 . 1 . . . . A 23 VAL HG13 . 26001 1 223 . 1 . 1 23 23 VAL HG21 H 1 0.698 0.02 . 1 . . . . A 23 VAL HG21 . 26001 1 224 . 1 . 1 23 23 VAL HG22 H 1 0.698 0.02 . 1 . . . . A 23 VAL HG22 . 26001 1 225 . 1 . 1 23 23 VAL HG23 H 1 0.698 0.02 . 1 . . . . A 23 VAL HG23 . 26001 1 226 . 1 . 1 23 23 VAL C C 13 175.785 0.3 . 1 . . . . A 23 VAL C . 26001 1 227 . 1 . 1 23 23 VAL CA C 13 61.218 0.3 . 1 . . . . A 23 VAL CA . 26001 1 228 . 1 . 1 23 23 VAL CB C 13 34.223 0.3 . 1 . . . . A 23 VAL CB . 26001 1 229 . 1 . 1 23 23 VAL CG1 C 13 20.845 0.3 . 1 . . . . A 23 VAL CG1 . 26001 1 230 . 1 . 1 23 23 VAL CG2 C 13 20.845 0.3 . 1 . . . . A 23 VAL CG2 . 26001 1 231 . 1 . 1 23 23 VAL N N 15 119.618 0.3 . 1 . . . . A 23 VAL N . 26001 1 232 . 1 . 1 24 24 VAL H H 1 8.575 0.02 . 1 . . . . A 24 VAL H . 26001 1 233 . 1 . 1 24 24 VAL HA H 1 4.516 0.02 . 1 . . . . A 24 VAL HA . 26001 1 234 . 1 . 1 24 24 VAL HB H 1 1.802 0.02 . 1 . . . . A 24 VAL HB . 26001 1 235 . 1 . 1 24 24 VAL HG11 H 1 0.465 0.02 . 2 . . . . A 24 VAL HG11 . 26001 1 236 . 1 . 1 24 24 VAL HG12 H 1 0.465 0.02 . 2 . . . . A 24 VAL HG12 . 26001 1 237 . 1 . 1 24 24 VAL HG13 H 1 0.465 0.02 . 2 . . . . A 24 VAL HG13 . 26001 1 238 . 1 . 1 24 24 VAL HG21 H 1 0.563 0.02 . 2 . . . . A 24 VAL HG21 . 26001 1 239 . 1 . 1 24 24 VAL HG22 H 1 0.563 0.02 . 2 . . . . A 24 VAL HG22 . 26001 1 240 . 1 . 1 24 24 VAL HG23 H 1 0.563 0.02 . 2 . . . . A 24 VAL HG23 . 26001 1 241 . 1 . 1 24 24 VAL C C 13 173.807 0.3 . 1 . . . . A 24 VAL C . 26001 1 242 . 1 . 1 24 24 VAL CA C 13 58.84 0.3 . 1 . . . . A 24 VAL CA . 26001 1 243 . 1 . 1 24 24 VAL CB C 13 35.482 0.3 . 1 . . . . A 24 VAL CB . 26001 1 244 . 1 . 1 24 24 VAL CG1 C 13 20.903 0.3 . 1 . . . . A 24 VAL CG1 . 26001 1 245 . 1 . 1 24 24 VAL CG2 C 13 19.731 0.3 . 1 . . . . A 24 VAL CG2 . 26001 1 246 . 1 . 1 24 24 VAL N N 15 122.935 0.3 . 1 . . . . A 24 VAL N . 26001 1 247 . 1 . 1 25 25 ASN H H 1 8.709 0.02 . 1 . . . . A 25 ASN H . 26001 1 248 . 1 . 1 25 25 ASN HA H 1 4.507 0.02 . 1 . . . . A 25 ASN HA . 26001 1 249 . 1 . 1 25 25 ASN HB2 H 1 2.806 0.02 . 2 . . . . A 25 ASN HB2 . 26001 1 250 . 1 . 1 25 25 ASN HB3 H 1 2.657 0.02 . 2 . . . . A 25 ASN HB3 . 26001 1 251 . 1 . 1 25 25 ASN HD21 H 1 6.99 0.02 . 1 . . . . A 25 ASN HD21 . 26001 1 252 . 1 . 1 25 25 ASN HD22 H 1 7.634 0.02 . 1 . . . . A 25 ASN HD22 . 26001 1 253 . 1 . 1 25 25 ASN C C 13 175.989 0.3 . 1 . . . . A 25 ASN C . 26001 1 254 . 1 . 1 25 25 ASN CA C 13 54.43 0.3 . 1 . . . . A 25 ASN CA . 26001 1 255 . 1 . 1 25 25 ASN CB C 13 39.079 0.3 . 1 . . . . A 25 ASN CB . 26001 1 256 . 1 . 1 25 25 ASN N N 15 124.245 0.3 . 1 . . . . A 25 ASN N . 26001 1 257 . 1 . 1 25 25 ASN ND2 N 15 113.081 0.3 . 1 . . . . A 25 ASN ND2 . 26001 1 258 . 1 . 1 26 26 CYS H H 1 8.646 0.02 . 1 . . . . A 26 CYS H . 26001 1 259 . 1 . 1 26 26 CYS HA H 1 4.167 0.02 . 1 . . . . A 26 CYS HA . 26001 1 260 . 1 . 1 26 26 CYS HB2 H 1 3.287 0.02 . 2 . . . . A 26 CYS HB2 . 26001 1 261 . 1 . 1 26 26 CYS HB3 H 1 3.054 0.02 . 2 . . . . A 26 CYS HB3 . 26001 1 262 . 1 . 1 26 26 CYS C C 13 174.408 0.3 . 1 . . . . A 26 CYS C . 26001 1 263 . 1 . 1 26 26 CYS CA C 13 58.84 0.3 . 1 . . . . A 26 CYS CA . 26001 1 264 . 1 . 1 26 26 CYS CB C 13 42.965 0.3 . 1 . . . . A 26 CYS CB . 26001 1 265 . 1 . 1 26 26 CYS N N 15 120.871 0.3 . 1 . . . . A 26 CYS N . 26001 1 266 . 1 . 1 27 27 GLY H H 1 7.829 0.02 . 1 . . . . A 27 GLY H . 26001 1 267 . 1 . 1 27 27 GLY HA2 H 1 4.184 0.02 . 2 . . . . A 27 GLY HA2 . 26001 1 268 . 1 . 1 27 27 GLY HA3 H 1 3.684 0.02 . 2 . . . . A 27 GLY HA3 . 26001 1 269 . 1 . 1 27 27 GLY C C 13 172.953 0.3 . 1 . . . . A 27 GLY C . 26001 1 270 . 1 . 1 27 27 GLY CA C 13 44.062 0.3 . 1 . . . . A 27 GLY CA . 26001 1 271 . 1 . 1 27 27 GLY N N 15 104.670 0.3 . 1 . . . . A 27 GLY N . 26001 1 272 . 1 . 1 28 28 SER H H 1 8.015 0.02 . 1 . . . . A 28 SER H . 26001 1 273 . 1 . 1 28 28 SER HA H 1 4.216 0.02 . 1 . . . . A 28 SER HA . 26001 1 274 . 1 . 1 28 28 SER HB2 H 1 3.857 0.02 . 2 . . . . A 28 SER HB2 . 26001 1 275 . 1 . 1 28 28 SER HB3 H 1 3.78 0.02 . 2 . . . . A 28 SER HB3 . 26001 1 276 . 1 . 1 28 28 SER C C 13 175.29 0.3 . 1 . . . . A 28 SER C . 26001 1 277 . 1 . 1 28 28 SER CA C 13 58.77 0.3 . 1 . . . . A 28 SER CA . 26001 1 278 . 1 . 1 28 28 SER CB C 13 64.225 0.3 . 1 . . . . A 28 SER CB . 26001 1 279 . 1 . 1 28 28 SER N N 15 112.612 0.3 . 1 . . . . A 28 SER N . 26001 1 280 . 1 . 1 29 29 ALA H H 1 7.881 0.02 . 1 . . . . A 29 ALA H . 26001 1 281 . 1 . 1 29 29 ALA HA H 1 4.178 0.02 . 1 . . . . A 29 ALA HA . 26001 1 282 . 1 . 1 29 29 ALA HB1 H 1 1.42 0.02 . 1 . . . . A 29 ALA HB1 . 26001 1 283 . 1 . 1 29 29 ALA HB2 H 1 1.42 0.02 . 1 . . . . A 29 ALA HB2 . 26001 1 284 . 1 . 1 29 29 ALA HB3 H 1 1.42 0.02 . 1 . . . . A 29 ALA HB3 . 26001 1 285 . 1 . 1 29 29 ALA C C 13 179.015 0.3 . 1 . . . . A 29 ALA C . 26001 1 286 . 1 . 1 29 29 ALA CA C 13 52.686 0.3 . 1 . . . . A 29 ALA CA . 26001 1 287 . 1 . 1 29 29 ALA CB C 13 19.357 0.3 . 1 . . . . A 29 ALA CB . 26001 1 288 . 1 . 1 29 29 ALA N N 15 124.22 0.3 . 1 . . . . A 29 ALA N . 26001 1 289 . 1 . 1 30 30 ALA H H 1 8.921 0.02 . 1 . . . . A 30 ALA H . 26001 1 290 . 1 . 1 30 30 ALA HA H 1 3.816 0.02 . 1 . . . . A 30 ALA HA . 26001 1 291 . 1 . 1 30 30 ALA HB1 H 1 1.392 0.02 . 1 . . . . A 30 ALA HB1 . 26001 1 292 . 1 . 1 30 30 ALA HB2 H 1 1.392 0.02 . 1 . . . . A 30 ALA HB2 . 26001 1 293 . 1 . 1 30 30 ALA HB3 H 1 1.392 0.02 . 1 . . . . A 30 ALA HB3 . 26001 1 294 . 1 . 1 30 30 ALA C C 13 178.455 0.3 . 1 . . . . A 30 ALA C . 26001 1 295 . 1 . 1 30 30 ALA CA C 13 55.553 0.3 . 1 . . . . A 30 ALA CA . 26001 1 296 . 1 . 1 30 30 ALA CB C 13 18.313 0.3 . 1 . . . . A 30 ALA CB . 26001 1 297 . 1 . 1 30 30 ALA N N 15 124.866 0.3 . 1 . . . . A 30 ALA N . 26001 1 298 . 1 . 1 31 31 ASN H H 1 8.081 0.02 . 1 . . . . A 31 ASN H . 26001 1 299 . 1 . 1 31 31 ASN HA H 1 4.633 0.02 . 1 . . . . A 31 ASN HA . 26001 1 300 . 1 . 1 31 31 ASN HB2 H 1 3.022 0.02 . 2 . . . . A 31 ASN HB2 . 26001 1 301 . 1 . 1 31 31 ASN HB3 H 1 2.675 0.02 . 2 . . . . A 31 ASN HB3 . 26001 1 302 . 1 . 1 31 31 ASN HD21 H 1 7.558 0.02 . 1 . . . . A 31 ASN HD21 . 26001 1 303 . 1 . 1 31 31 ASN HD22 H 1 6.644 0.02 . 1 . . . . A 31 ASN HD22 . 26001 1 304 . 1 . 1 31 31 ASN C C 13 173.82 0.3 . 1 . . . . A 31 ASN C . 26001 1 305 . 1 . 1 31 31 ASN CA C 13 52.759 0.3 . 1 . . . . A 31 ASN CA . 26001 1 306 . 1 . 1 31 31 ASN CB C 13 36.88 0.3 . 1 . . . . A 31 ASN CB . 26001 1 307 . 1 . 1 31 31 ASN N N 15 110.366 0.3 . 1 . . . . A 31 ASN N . 26001 1 308 . 1 . 1 31 31 ASN ND2 N 15 110.998 0.3 . 1 . . . . A 31 ASN ND2 . 26001 1 309 . 1 . 1 32 32 LYS H H 1 7.381 0.02 . 1 . . . . A 32 LYS H . 26001 1 310 . 1 . 1 32 32 LYS HA H 1 4.577 0.02 . 1 . . . . A 32 LYS HA . 26001 1 311 . 1 . 1 32 32 LYS HB2 H 1 1.553 0.02 . 2 . . . . A 32 LYS HB2 . 26001 1 312 . 1 . 1 32 32 LYS HB3 H 1 2.057 0.02 . 2 . . . . A 32 LYS HB3 . 26001 1 313 . 1 . 1 32 32 LYS HG2 H 1 1.207 0.02 . 1 . . . . A 32 LYS HG2 . 26001 1 314 . 1 . 1 32 32 LYS HG3 H 1 1.207 0.02 . 1 . . . . A 32 LYS HG3 . 26001 1 315 . 1 . 1 32 32 LYS HD2 H 1 1.686 0.02 . 1 . . . . A 32 LYS HD2 . 26001 1 316 . 1 . 1 32 32 LYS HD3 H 1 1.686 0.02 . 1 . . . . A 32 LYS HD3 . 26001 1 317 . 1 . 1 32 32 LYS C C 13 176.493 0.3 . 1 . . . . A 32 LYS C . 26001 1 318 . 1 . 1 32 32 LYS CA C 13 54.784 0.3 . 1 . . . . A 32 LYS CA . 26001 1 319 . 1 . 1 32 32 LYS CB C 13 34.852 0.3 . 1 . . . . A 32 LYS CB . 26001 1 320 . 1 . 1 32 32 LYS CG C 13 23.678 0.3 . 1 . . . . A 32 LYS CG . 26001 1 321 . 1 . 1 32 32 LYS CD C 13 28.966 0.3 . 1 . . . . A 32 LYS CD . 26001 1 322 . 1 . 1 32 32 LYS CE C 13 41.867 0.3 . 1 . . . . A 32 LYS CE . 26001 1 323 . 1 . 1 32 32 LYS N N 15 116.291 0.3 . 1 . . . . A 32 LYS N . 26001 1 324 . 1 . 1 33 33 LYS H H 1 7.215 0.02 . 1 . . . . A 33 LYS H . 26001 1 325 . 1 . 1 33 33 LYS HA H 1 4.392 0.02 . 1 . . . . A 33 LYS HA . 26001 1 326 . 1 . 1 33 33 LYS HB2 H 1 1.759 0.02 . 2 . . . . A 33 LYS HB2 . 26001 1 327 . 1 . 1 33 33 LYS HB3 H 1 1.647 0.02 . 2 . . . . A 33 LYS HB3 . 26001 1 328 . 1 . 1 33 33 LYS HG2 H 1 1.289 0.02 . 1 . . . . A 33 LYS HG2 . 26001 1 329 . 1 . 1 33 33 LYS HG3 H 1 1.289 0.02 . 1 . . . . A 33 LYS HG3 . 26001 1 330 . 1 . 1 33 33 LYS HD2 H 1 2.067 0.02 . 2 . . . . A 33 LYS HD2 . 26001 1 331 . 1 . 1 33 33 LYS HD3 H 1 1.837 0.02 . 2 . . . . A 33 LYS HD3 . 26001 1 332 . 1 . 1 33 33 LYS HE2 H 1 3.729 0.02 . 1 . . . . A 33 LYS HE2 . 26001 1 333 . 1 . 1 33 33 LYS HE3 H 1 3.729 0.02 . 1 . . . . A 33 LYS HE3 . 26001 1 334 . 1 . 1 33 33 LYS C C 13 174.926 0.3 . 1 . . . . A 33 LYS C . 26001 1 335 . 1 . 1 33 33 LYS CA C 13 56.043 0.3 . 1 . . . . A 33 LYS CA . 26001 1 336 . 1 . 1 33 33 LYS CB C 13 32.824 0.3 . 1 . . . . A 33 LYS CB . 26001 1 337 . 1 . 1 33 33 LYS CG C 13 24.608 0.3 . 1 . . . . A 33 LYS CG . 26001 1 338 . 1 . 1 33 33 LYS CD C 13 29.441 0.3 . 1 . . . . A 33 LYS CD . 26001 1 339 . 1 . 1 33 33 LYS N N 15 116.091 0.3 . 1 . . . . A 33 LYS N . 26001 1 340 . 1 . 1 34 34 CYS H H 1 8.896 0.02 . 1 . . . . A 34 CYS H . 26001 1 341 . 1 . 1 34 34 CYS HA H 1 4.26 0.02 . 1 . . . . A 34 CYS HA . 26001 1 342 . 1 . 1 34 34 CYS HB2 H 1 3.41 0.02 . 2 . . . . A 34 CYS HB2 . 26001 1 343 . 1 . 1 34 34 CYS HB3 H 1 3.02 0.02 . 2 . . . . A 34 CYS HB3 . 26001 1 344 . 1 . 1 34 34 CYS C C 13 174.507 0.3 . 1 . . . . A 34 CYS C . 26001 1 345 . 1 . 1 34 34 CYS CA C 13 56.178 0.3 . 1 . . . . A 34 CYS CA . 26001 1 346 . 1 . 1 34 34 CYS CB C 13 38.187 0.3 . 1 . . . . A 34 CYS CB . 26001 1 347 . 1 . 1 34 34 CYS N N 15 118.766 0.3 . 1 . . . . A 34 CYS N . 26001 1 348 . 1 . 1 35 35 LYS H H 1 9.487 0.02 . 1 . . . . A 35 LYS H . 26001 1 349 . 1 . 1 35 35 LYS HA H 1 4.267 0.02 . 1 . . . . A 35 LYS HA . 26001 1 350 . 1 . 1 35 35 LYS HB2 H 1 1.607 0.02 . 2 . . . . A 35 LYS HB2 . 26001 1 351 . 1 . 1 35 35 LYS HB3 H 1 1.488 0.02 . 2 . . . . A 35 LYS HB3 . 26001 1 352 . 1 . 1 35 35 LYS HG2 H 1 1.32 0.02 . 2 . . . . A 35 LYS HG2 . 26001 1 353 . 1 . 1 35 35 LYS HG3 H 1 1.218 0.02 . 2 . . . . A 35 LYS HG3 . 26001 1 354 . 1 . 1 35 35 LYS HD2 H 1 2.062 0.02 . 2 . . . . A 35 LYS HD2 . 26001 1 355 . 1 . 1 35 35 LYS HD3 H 1 1.844 0.02 . 2 . . . . A 35 LYS HD3 . 26001 1 356 . 1 . 1 35 35 LYS C C 13 175.855 0.3 . 1 . . . . A 35 LYS C . 26001 1 357 . 1 . 1 35 35 LYS CA C 13 56.209 0.3 . 1 . . . . A 35 LYS CA . 26001 1 358 . 1 . 1 35 35 LYS CB C 13 34.223 0.3 . 1 . . . . A 35 LYS CB . 26001 1 359 . 1 . 1 35 35 LYS CG C 13 25.073 0.3 . 1 . . . . A 35 LYS CG . 26001 1 360 . 1 . 1 35 35 LYS CD C 13 29.198 0.3 . 1 . . . . A 35 LYS CD . 26001 1 361 . 1 . 1 35 35 LYS CE C 13 38.089 0.3 . 1 . . . . A 35 LYS CE . 26001 1 362 . 1 . 1 35 35 LYS N N 15 129.516 0.3 . 1 . . . . A 35 LYS N . 26001 1 363 . 1 . 1 36 36 SER H H 1 7.388 0.02 . 1 . . . . A 36 SER H . 26001 1 364 . 1 . 1 36 36 SER HA H 1 4.477 0.02 . 1 . . . . A 36 SER HA . 26001 1 365 . 1 . 1 36 36 SER HB2 H 1 3.662 0.02 . 1 . . . . A 36 SER HB2 . 26001 1 366 . 1 . 1 36 36 SER HB3 H 1 3.662 0.02 . 1 . . . . A 36 SER HB3 . 26001 1 367 . 1 . 1 36 36 SER C C 13 172.59 0.3 . 1 . . . . A 36 SER C . 26001 1 368 . 1 . 1 36 36 SER CA C 13 56.409 0.3 . 1 . . . . A 36 SER CA . 26001 1 369 . 1 . 1 36 36 SER CB C 13 64.225 0.3 . 1 . . . . A 36 SER CB . 26001 1 370 . 1 . 1 36 36 SER N N 15 114.822 0.3 . 1 . . . . A 36 SER N . 26001 1 371 . 1 . 1 37 37 ASP H H 1 9.085 0.02 . 1 . . . . A 37 ASP H . 26001 1 372 . 1 . 1 37 37 ASP HA H 1 4.346 0.02 . 1 . . . . A 37 ASP HA . 26001 1 373 . 1 . 1 37 37 ASP HB2 H 1 2.549 0.02 . 1 . . . . A 37 ASP HB2 . 26001 1 374 . 1 . 1 37 37 ASP HB3 H 1 2.549 0.02 . 1 . . . . A 37 ASP HB3 . 26001 1 375 . 1 . 1 37 37 ASP C C 13 177.15 0.3 . 1 . . . . A 37 ASP C . 26001 1 376 . 1 . 1 37 37 ASP CA C 13 57.358 0.3 . 1 . . . . A 37 ASP CA . 26001 1 377 . 1 . 1 37 37 ASP CB C 13 41.146 0.3 . 1 . . . . A 37 ASP CB . 26001 1 378 . 1 . 1 37 37 ASP N N 15 124.914 0.3 . 1 . . . . A 37 ASP N . 26001 1 379 . 1 . 1 38 38 ARG H H 1 8.895 0.02 . 1 . . . . A 38 ARG H . 26001 1 380 . 1 . 1 38 38 ARG HA H 1 3.939 0.02 . 1 . . . . A 38 ARG HA . 26001 1 381 . 1 . 1 38 38 ARG HB2 H 1 2.07 0.02 . 1 . . . . A 38 ARG HB2 . 26001 1 382 . 1 . 1 38 38 ARG HB3 H 1 2.07 0.02 . 1 . . . . A 38 ARG HB3 . 26001 1 383 . 1 . 1 38 38 ARG HG2 H 1 1.559 0.02 . 2 . . . . A 38 ARG HG2 . 26001 1 384 . 1 . 1 38 38 ARG HG3 H 1 1.453 0.02 . 2 . . . . A 38 ARG HG3 . 26001 1 385 . 1 . 1 38 38 ARG HD2 H 1 3.179 0.02 . 2 . . . . A 38 ARG HD2 . 26001 1 386 . 1 . 1 38 38 ARG HD3 H 1 3.105 0.02 . 2 . . . . A 38 ARG HD3 . 26001 1 387 . 1 . 1 38 38 ARG C C 13 176.255 0.3 . 1 . . . . A 38 ARG C . 26001 1 388 . 1 . 1 38 38 ARG CA C 13 58.264 0.3 . 1 . . . . A 38 ARG CA . 26001 1 389 . 1 . 1 38 38 ARG CB C 13 26.518 0.3 . 1 . . . . A 38 ARG CB . 26001 1 390 . 1 . 1 38 38 ARG CG C 13 27.397 0.3 . 1 . . . . A 38 ARG CG . 26001 1 391 . 1 . 1 38 38 ARG CD C 13 43.261 0.3 . 1 . . . . A 38 ARG CD . 26001 1 392 . 1 . 1 38 38 ARG N N 15 118.605 0.3 . 1 . . . . A 38 ARG N . 26001 1 393 . 1 . 1 39 39 HIS H H 1 8.042 0.02 . 1 . . . . A 39 HIS H . 26001 1 394 . 1 . 1 39 39 HIS HA H 1 4.046 0.02 . 1 . . . . A 39 HIS HA . 26001 1 395 . 1 . 1 39 39 HIS HB2 H 1 3.595 0.02 . 2 . . . . A 39 HIS HB2 . 26001 1 396 . 1 . 1 39 39 HIS HB3 H 1 3.432 0.02 . 2 . . . . A 39 HIS HB3 . 26001 1 397 . 1 . 1 39 39 HIS HD2 H 1 7.114 0.02 . 1 . . . . A 39 HIS HD2 . 26001 1 398 . 1 . 1 39 39 HIS C C 13 175.129 0.3 . 1 . . . . A 39 HIS C . 26001 1 399 . 1 . 1 39 39 HIS CA C 13 57.936 0.3 . 1 . . . . A 39 HIS CA . 26001 1 400 . 1 . 1 39 39 HIS CB C 13 28.908 0.3 . 1 . . . . A 39 HIS CB . 26001 1 401 . 1 . 1 39 39 HIS N N 15 119.136 0.3 . 1 . . . . A 39 HIS N . 26001 1 402 . 1 . 1 40 40 HIS H H 1 8.643 0.02 . 1 . . . . A 40 HIS H . 26001 1 403 . 1 . 1 40 40 HIS HA H 1 4.868 0.02 . 1 . . . . A 40 HIS HA . 26001 1 404 . 1 . 1 40 40 HIS HB2 H 1 3.071 0.02 . 2 . . . . A 40 HIS HB2 . 26001 1 405 . 1 . 1 40 40 HIS HB3 H 1 2.848 0.02 . 2 . . . . A 40 HIS HB3 . 26001 1 406 . 1 . 1 40 40 HIS HD2 H 1 7.281 0.02 . 1 . . . . A 40 HIS HD2 . 26001 1 407 . 1 . 1 40 40 HIS C C 13 174.212 0.3 . 1 . . . . A 40 HIS C . 26001 1 408 . 1 . 1 40 40 HIS CA C 13 57.09 0.3 . 1 . . . . A 40 HIS CA . 26001 1 409 . 1 . 1 40 40 HIS CB C 13 28.572 0.3 . 1 . . . . A 40 HIS CB . 26001 1 410 . 1 . 1 40 40 HIS N N 15 124.543 0.3 . 1 . . . . A 40 HIS N . 26001 1 411 . 1 . 1 41 41 CYS H H 1 7.966 0.02 . 1 . . . . A 41 CYS H . 26001 1 412 . 1 . 1 41 41 CYS HA H 1 5.344 0.02 . 1 . . . . A 41 CYS HA . 26001 1 413 . 1 . 1 41 41 CYS HB2 H 1 3.271 0.02 . 2 . . . . A 41 CYS HB2 . 26001 1 414 . 1 . 1 41 41 CYS HB3 H 1 2.904 0.02 . 2 . . . . A 41 CYS HB3 . 26001 1 415 . 1 . 1 41 41 CYS CA C 13 53.209 0.3 . 1 . . . . A 41 CYS CA . 26001 1 416 . 1 . 1 41 41 CYS N N 15 119.779 0.3 . 1 . . . . A 41 CYS N . 26001 1 417 . 1 . 1 42 42 GLU H H 1 8.341 0.02 . 1 . . . . A 42 GLU H . 26001 1 418 . 1 . 1 42 42 GLU HA H 1 5.254 0.02 . 1 . . . . A 42 GLU HA . 26001 1 419 . 1 . 1 42 42 GLU HB2 H 1 1.763 0.02 . 1 . . . . A 42 GLU HB2 . 26001 1 420 . 1 . 1 42 42 GLU HB3 H 1 1.763 0.02 . 1 . . . . A 42 GLU HB3 . 26001 1 421 . 1 . 1 42 42 GLU HG2 H 1 2.079 0.02 . 1 . . . . A 42 GLU HG2 . 26001 1 422 . 1 . 1 42 42 GLU HG3 H 1 2.079 0.02 . 1 . . . . A 42 GLU HG3 . 26001 1 423 . 1 . 1 42 42 GLU C C 13 173.961 0.3 . 1 . . . . A 42 GLU C . 26001 1 424 . 1 . 1 42 42 GLU CA C 13 54.108 0.3 . 1 . . . . A 42 GLU CA . 26001 1 425 . 1 . 1 42 42 GLU CB C 13 34.852 0.3 . 1 . . . . A 42 GLU CB . 26001 1 426 . 1 . 1 42 42 GLU CG C 13 36.579 0.3 . 1 . . . . A 42 GLU CG . 26001 1 427 . 1 . 1 42 42 GLU N N 15 116.823 0.3 . 1 . . . . A 42 GLU N . 26001 1 428 . 1 . 1 43 43 TYR H H 1 8.869 0.02 . 1 . . . . A 43 TYR H . 26001 1 429 . 1 . 1 43 43 TYR HA H 1 5.101 0.02 . 1 . . . . A 43 TYR HA . 26001 1 430 . 1 . 1 43 43 TYR HB2 H 1 2.19 0.02 . 2 . . . . A 43 TYR HB2 . 26001 1 431 . 1 . 1 43 43 TYR HB3 H 1 1.981 0.02 . 2 . . . . A 43 TYR HB3 . 26001 1 432 . 1 . 1 43 43 TYR HD1 H 1 6.51 0.02 . 3 . . . . A 43 TYR HD1 . 26001 1 433 . 1 . 1 43 43 TYR HD2 H 1 6.523 0.02 . 3 . . . . A 43 TYR HD2 . 26001 1 434 . 1 . 1 43 43 TYR C C 13 173.093 0.3 . 1 . . . . A 43 TYR C . 26001 1 435 . 1 . 1 43 43 TYR CA C 13 55.094 0.3 . 1 . . . . A 43 TYR CA . 26001 1 436 . 1 . 1 43 43 TYR CB C 13 41.477 0.3 . 1 . . . . A 43 TYR CB . 26001 1 437 . 1 . 1 43 43 TYR N N 15 122.033 0.3 . 1 . . . . A 43 TYR N . 26001 1 438 . 1 . 1 44 44 ASP H H 1 8.398 0.02 . 1 . . . . A 44 ASP H . 26001 1 439 . 1 . 1 44 44 ASP HA H 1 4.469 0.02 . 1 . . . . A 44 ASP HA . 26001 1 440 . 1 . 1 44 44 ASP HB2 H 1 2.74 0.02 . 2 . . . . A 44 ASP HB2 . 26001 1 441 . 1 . 1 44 44 ASP HB3 H 1 2.351 0.02 . 2 . . . . A 44 ASP HB3 . 26001 1 442 . 1 . 1 44 44 ASP C C 13 175.108 0.3 . 1 . . . . A 44 ASP C . 26001 1 443 . 1 . 1 44 44 ASP CA C 13 51.497 0.3 . 1 . . . . A 44 ASP CA . 26001 1 444 . 1 . 1 44 44 ASP CB C 13 41.947 0.3 . 1 . . . . A 44 ASP CB . 26001 1 445 . 1 . 1 44 44 ASP N N 15 127.671 0.3 . 1 . . . . A 44 ASP N . 26001 1 446 . 1 . 1 45 45 GLU H H 1 8.761 0.02 . 1 . . . . A 45 GLU H . 26001 1 447 . 1 . 1 45 45 GLU HA H 1 3.488 0.02 . 1 . . . . A 45 GLU HA . 26001 1 448 . 1 . 1 45 45 GLU HB2 H 1 1.832 0.02 . 1 . . . . A 45 GLU HB2 . 26001 1 449 . 1 . 1 45 45 GLU HB3 H 1 1.832 0.02 . 1 . . . . A 45 GLU HB3 . 26001 1 450 . 1 . 1 45 45 GLU HG2 H 1 2.177 0.02 . 1 . . . . A 45 GLU HG2 . 26001 1 451 . 1 . 1 45 45 GLU HG3 H 1 2.177 0.02 . 1 . . . . A 45 GLU HG3 . 26001 1 452 . 1 . 1 45 45 GLU C C 13 177.241 0.3 . 1 . . . . A 45 GLU C . 26001 1 453 . 1 . 1 45 45 GLU CA C 13 57.913 0.3 . 1 . . . . A 45 GLU CA . 26001 1 454 . 1 . 1 45 45 GLU CB C 13 29.486 0.3 . 1 . . . . A 45 GLU CB . 26001 1 455 . 1 . 1 45 45 GLU CG C 13 35.707 0.3 . 1 . . . . A 45 GLU CG . 26001 1 456 . 1 . 1 45 45 GLU N N 15 125.514 0.3 . 1 . . . . A 45 GLU N . 26001 1 457 . 1 . 1 46 46 HIS H H 1 7.966 0.02 . 1 . . . . A 46 HIS H . 26001 1 458 . 1 . 1 46 46 HIS HA H 1 4.234 0.02 . 1 . . . . A 46 HIS HA . 26001 1 459 . 1 . 1 46 46 HIS HB2 H 1 2.906 0.02 . 2 . . . . A 46 HIS HB2 . 26001 1 460 . 1 . 1 46 46 HIS HB3 H 1 2.826 0.02 . 2 . . . . A 46 HIS HB3 . 26001 1 461 . 1 . 1 46 46 HIS HD2 H 1 6.463 0.02 . 1 . . . . A 46 HIS HD2 . 26001 1 462 . 1 . 1 46 46 HIS C C 13 176.224 0.3 . 1 . . . . A 46 HIS C . 26001 1 463 . 1 . 1 46 46 HIS CA C 13 57.879 0.3 . 1 . . . . A 46 HIS CA . 26001 1 464 . 1 . 1 46 46 HIS CB C 13 29.067 0.3 . 1 . . . . A 46 HIS CB . 26001 1 465 . 1 . 1 46 46 HIS N N 15 118.871 0.3 . 1 . . . . A 46 HIS N . 26001 1 466 . 1 . 1 47 47 HIS H H 1 7.413 0.02 . 1 . . . . A 47 HIS H . 26001 1 467 . 1 . 1 47 47 HIS HA H 1 4.471 0.02 . 1 . . . . A 47 HIS HA . 26001 1 468 . 1 . 1 47 47 HIS HB2 H 1 3.238 0.02 . 2 . . . . A 47 HIS HB2 . 26001 1 469 . 1 . 1 47 47 HIS HB3 H 1 2.407 0.02 . 2 . . . . A 47 HIS HB3 . 26001 1 470 . 1 . 1 47 47 HIS HD2 H 1 7.183 0.02 . 1 . . . . A 47 HIS HD2 . 26001 1 471 . 1 . 1 47 47 HIS C C 13 173.023 0.3 . 1 . . . . A 47 HIS C . 26001 1 472 . 1 . 1 47 47 HIS CA C 13 55.693 0.3 . 1 . . . . A 47 HIS CA . 26001 1 473 . 1 . 1 47 47 HIS CB C 13 29.252 0.3 . 1 . . . . A 47 HIS CB . 26001 1 474 . 1 . 1 47 47 HIS N N 15 113.384 0.3 . 1 . . . . A 47 HIS N . 26001 1 475 . 1 . 1 48 48 LYS H H 1 7.616 0.02 . 1 . . . . A 48 LYS H . 26001 1 476 . 1 . 1 48 48 LYS HA H 1 3.716 0.02 . 1 . . . . A 48 LYS HA . 26001 1 477 . 1 . 1 48 48 LYS HB2 H 1 2.031 0.02 . 2 . . . . A 48 LYS HB2 . 26001 1 478 . 1 . 1 48 48 LYS HB3 H 1 1.82 0.02 . 2 . . . . A 48 LYS HB3 . 26001 1 479 . 1 . 1 48 48 LYS HG2 H 1 1.261 0.02 . 1 . . . . A 48 LYS HG2 . 26001 1 480 . 1 . 1 48 48 LYS HG3 H 1 1.261 0.02 . 1 . . . . A 48 LYS HG3 . 26001 1 481 . 1 . 1 48 48 LYS HD2 H 1 1.643 0.02 . 1 . . . . A 48 LYS HD2 . 26001 1 482 . 1 . 1 48 48 LYS HD3 H 1 1.643 0.02 . 1 . . . . A 48 LYS HD3 . 26001 1 483 . 1 . 1 48 48 LYS HE2 H 1 2.956 0.02 . 1 . . . . A 48 LYS HE2 . 26001 1 484 . 1 . 1 48 48 LYS HE3 H 1 2.956 0.02 . 1 . . . . A 48 LYS HE3 . 26001 1 485 . 1 . 1 48 48 LYS C C 13 175.029 0.3 . 1 . . . . A 48 LYS C . 26001 1 486 . 1 . 1 48 48 LYS CA C 13 57.092 0.3 . 1 . . . . A 48 LYS CA . 26001 1 487 . 1 . 1 48 48 LYS CB C 13 29.044 0.3 . 1 . . . . A 48 LYS CB . 26001 1 488 . 1 . 1 48 48 LYS CG C 13 24.782 0.3 . 1 . . . . A 48 LYS CG . 26001 1 489 . 1 . 1 48 48 LYS CD C 13 29.379 0.3 . 1 . . . . A 48 LYS CD . 26001 1 490 . 1 . 1 48 48 LYS CE C 13 42.39 0.3 . 1 . . . . A 48 LYS CE . 26001 1 491 . 1 . 1 48 48 LYS N N 15 118.306 0.3 . 1 . . . . A 48 LYS N . 26001 1 492 . 1 . 1 49 49 ARG H H 1 7.392 0.02 . 1 . . . . A 49 ARG H . 26001 1 493 . 1 . 1 49 49 ARG HA H 1 4.787 0.02 . 1 . . . . A 49 ARG HA . 26001 1 494 . 1 . 1 49 49 ARG HB2 H 1 1.705 0.02 . 1 . . . . A 49 ARG HB2 . 26001 1 495 . 1 . 1 49 49 ARG HB3 H 1 1.705 0.02 . 1 . . . . A 49 ARG HB3 . 26001 1 496 . 1 . 1 49 49 ARG HG2 H 1 1.529 0.02 . 1 . . . . A 49 ARG HG2 . 26001 1 497 . 1 . 1 49 49 ARG HG3 H 1 1.529 0.02 . 1 . . . . A 49 ARG HG3 . 26001 1 498 . 1 . 1 49 49 ARG HD2 H 1 3.176 0.02 . 2 . . . . A 49 ARG HD2 . 26001 1 499 . 1 . 1 49 49 ARG HD3 H 1 3.091 0.02 . 2 . . . . A 49 ARG HD3 . 26001 1 500 . 1 . 1 49 49 ARG C C 13 174.111 0.3 . 1 . . . . A 49 ARG C . 26001 1 501 . 1 . 1 49 49 ARG CA C 13 54.714 0.3 . 1 . . . . A 49 ARG CA . 26001 1 502 . 1 . 1 49 49 ARG CB C 13 34.153 0.3 . 1 . . . . A 49 ARG CB . 26001 1 503 . 1 . 1 49 49 ARG CG C 13 27.223 0.3 . 1 . . . . A 49 ARG CG . 26001 1 504 . 1 . 1 49 49 ARG CD C 13 43.436 0.3 . 1 . . . . A 49 ARG CD . 26001 1 505 . 1 . 1 49 49 ARG N N 15 117.344 0.3 . 1 . . . . A 49 ARG N . 26001 1 506 . 1 . 1 50 50 VAL H H 1 8.784 0.02 . 1 . . . . A 50 VAL H . 26001 1 507 . 1 . 1 50 50 VAL HA H 1 5.04 0.02 . 1 . . . . A 50 VAL HA . 26001 1 508 . 1 . 1 50 50 VAL HB H 1 2.009 0.02 . 1 . . . . A 50 VAL HB . 26001 1 509 . 1 . 1 50 50 VAL HG11 H 1 0.959 0.02 . 2 . . . . A 50 VAL HG11 . 26001 1 510 . 1 . 1 50 50 VAL HG12 H 1 0.959 0.02 . 2 . . . . A 50 VAL HG12 . 26001 1 511 . 1 . 1 50 50 VAL HG13 H 1 0.959 0.02 . 2 . . . . A 50 VAL HG13 . 26001 1 512 . 1 . 1 50 50 VAL HG21 H 1 1.025 0.02 . 2 . . . . A 50 VAL HG21 . 26001 1 513 . 1 . 1 50 50 VAL HG22 H 1 1.025 0.02 . 2 . . . . A 50 VAL HG22 . 26001 1 514 . 1 . 1 50 50 VAL HG23 H 1 1.025 0.02 . 2 . . . . A 50 VAL HG23 . 26001 1 515 . 1 . 1 50 50 VAL C C 13 173.721 0.3 . 1 . . . . A 50 VAL C . 26001 1 516 . 1 . 1 50 50 VAL CA C 13 59.771 0.3 . 1 . . . . A 50 VAL CA . 26001 1 517 . 1 . 1 50 50 VAL CB C 13 35.057 0.3 . 1 . . . . A 50 VAL CB . 26001 1 518 . 1 . 1 50 50 VAL CG1 C 13 21.876 0.3 . 1 . . . . A 50 VAL CG1 . 26001 1 519 . 1 . 1 50 50 VAL CG2 C 13 21.876 0.3 . 1 . . . . A 50 VAL CG2 . 26001 1 520 . 1 . 1 50 50 VAL N N 15 125.737 0.3 . 1 . . . . A 50 VAL N . 26001 1 521 . 1 . 1 51 51 ASP H H 1 8.472 0.02 . 1 . . . . A 51 ASP H . 26001 1 522 . 1 . 1 51 51 ASP HA H 1 4.877 0.02 . 1 . . . . A 51 ASP HA . 26001 1 523 . 1 . 1 51 51 ASP HB2 H 1 2.824 0.02 . 2 . . . . A 51 ASP HB2 . 26001 1 524 . 1 . 1 51 51 ASP HB3 H 1 2.433 0.02 . 2 . . . . A 51 ASP HB3 . 26001 1 525 . 1 . 1 51 51 ASP CA C 13 53.385 0.3 . 1 . . . . A 51 ASP CA . 26001 1 526 . 1 . 1 51 51 ASP CB C 13 43.384 0.3 . 1 . . . . A 51 ASP CB . 26001 1 527 . 1 . 1 51 51 ASP N N 15 125.083 0.3 . 1 . . . . A 51 ASP N . 26001 1 528 . 1 . 1 52 52 CYS H H 1 9.246 0.02 . 1 . . . . A 52 CYS H . 26001 1 529 . 1 . 1 52 52 CYS HA H 1 4.707 0.02 . 1 . . . . A 52 CYS HA . 26001 1 530 . 1 . 1 52 52 CYS HB2 H 1 3.898 0.02 . 2 . . . . A 52 CYS HB2 . 26001 1 531 . 1 . 1 52 52 CYS HB3 H 1 3.554 0.02 . 2 . . . . A 52 CYS HB3 . 26001 1 532 . 1 . 1 52 52 CYS CA C 13 53.708 0.3 . 1 . . . . A 52 CYS CA . 26001 1 533 . 1 . 1 52 52 CYS CB C 13 40.627 0.3 . 1 . . . . A 52 CYS CB . 26001 1 534 . 1 . 1 52 52 CYS N N 15 122.922 0.3 . 1 . . . . A 52 CYS N . 26001 1 535 . 1 . 1 53 53 GLN H H 1 8.884 0.02 . 1 . . . . A 53 GLN H . 26001 1 536 . 1 . 1 53 53 GLN HA H 1 3.947 0.02 . 1 . . . . A 53 GLN HA . 26001 1 537 . 1 . 1 53 53 GLN HB2 H 1 1.6 0.02 . 1 . . . . A 53 GLN HB2 . 26001 1 538 . 1 . 1 53 53 GLN HB3 H 1 1.6 0.02 . 1 . . . . A 53 GLN HB3 . 26001 1 539 . 1 . 1 53 53 GLN HG2 H 1 2.141 0.02 . 2 . . . . A 53 GLN HG2 . 26001 1 540 . 1 . 1 53 53 GLN HG3 H 1 2.074 0.02 . 2 . . . . A 53 GLN HG3 . 26001 1 541 . 1 . 1 53 53 GLN HE21 H 1 8.869 0.02 . 1 . . . . A 53 GLN HE21 . 26001 1 542 . 1 . 1 53 53 GLN HE22 H 1 7.094 0.02 . 1 . . . . A 53 GLN HE22 . 26001 1 543 . 1 . 1 53 53 GLN C C 13 175.436 0.3 . 1 . . . . A 53 GLN C . 26001 1 544 . 1 . 1 53 53 GLN CA C 13 55.343 0.3 . 1 . . . . A 53 GLN CA . 26001 1 545 . 1 . 1 53 53 GLN CB C 13 29.607 0.3 . 1 . . . . A 53 GLN CB . 26001 1 546 . 1 . 1 53 53 GLN CG C 13 33.789 0.3 . 1 . . . . A 53 GLN CG . 26001 1 547 . 1 . 1 53 53 GLN N N 15 117.958 0.3 . 1 . . . . A 53 GLN N . 26001 1 548 . 1 . 1 53 53 GLN NE2 N 15 114.8 0.3 . 1 . . . . A 53 GLN NE2 . 26001 1 549 . 1 . 1 54 54 THR H H 1 7.271 0.02 . 1 . . . . A 54 THR H . 26001 1 550 . 1 . 1 54 54 THR HA H 1 4.374 0.02 . 1 . . . . A 54 THR HA . 26001 1 551 . 1 . 1 54 54 THR HB H 1 4.044 0.02 . 1 . . . . A 54 THR HB . 26001 1 552 . 1 . 1 54 54 THR HG1 H 1 4.974 0.02 . 1 . . . . A 54 THR HG1 . 26001 1 553 . 1 . 1 54 54 THR HG21 H 1 1.131 0.02 . 1 . . . . A 54 THR HG21 . 26001 1 554 . 1 . 1 54 54 THR HG22 H 1 1.131 0.02 . 1 . . . . A 54 THR HG22 . 26001 1 555 . 1 . 1 54 54 THR HG23 H 1 1.131 0.02 . 1 . . . . A 54 THR HG23 . 26001 1 556 . 1 . 1 54 54 THR C C 13 173.387 0.3 . 1 . . . . A 54 THR C . 26001 1 557 . 1 . 1 54 54 THR CA C 13 60.659 0.3 . 1 . . . . A 54 THR CA . 26001 1 558 . 1 . 1 54 54 THR CB C 13 68.841 0.3 . 1 . . . . A 54 THR CB . 26001 1 559 . 1 . 1 54 54 THR CG2 C 13 21.618 0.3 . 1 . . . . A 54 THR CG2 . 26001 1 560 . 1 . 1 54 54 THR N N 15 115.566 0.3 . 1 . . . . A 54 THR N . 26001 1 561 . 1 . 1 55 55 PRO HA H 1 4.47 0.02 . 1 . . . . A 55 PRO HA . 26001 1 562 . 1 . 1 55 55 PRO HB2 H 1 1.925 0.02 . 2 . . . . A 55 PRO HB2 . 26001 1 563 . 1 . 1 55 55 PRO HB3 H 1 2.229 0.02 . 2 . . . . A 55 PRO HB3 . 26001 1 564 . 1 . 1 55 55 PRO HD2 H 1 3.672 0.02 . 2 . . . . A 55 PRO HD2 . 26001 1 565 . 1 . 1 55 55 PRO HD3 H 1 3.849 0.02 . 2 . . . . A 55 PRO HD3 . 26001 1 566 . 1 . 1 55 55 PRO CA C 13 63.568 0.3 . 1 . . . . A 55 PRO CA . 26001 1 567 . 1 . 1 55 55 PRO CB C 13 31.705 0.3 . 1 . . . . A 55 PRO CB . 26001 1 568 . 1 . 1 55 55 PRO CD C 13 51.014 0.3 . 1 . . . . A 55 PRO CD . 26001 1 569 . 1 . 1 56 56 VAL H H 1 7.579 0.02 . 1 . . . . A 56 VAL H . 26001 1 570 . 1 . 1 56 56 VAL HA H 1 3.734 0.02 . 1 . . . . A 56 VAL HA . 26001 1 571 . 1 . 1 56 56 VAL HB H 1 1.805 0.02 . 1 . . . . A 56 VAL HB . 26001 1 572 . 1 . 1 56 56 VAL HG11 H 1 0.684 0.02 . 1 . . . . A 56 VAL HG11 . 26001 1 573 . 1 . 1 56 56 VAL HG12 H 1 0.684 0.02 . 1 . . . . A 56 VAL HG12 . 26001 1 574 . 1 . 1 56 56 VAL HG13 H 1 0.684 0.02 . 1 . . . . A 56 VAL HG13 . 26001 1 575 . 1 . 1 56 56 VAL HG21 H 1 0.684 0.02 . 1 . . . . A 56 VAL HG21 . 26001 1 576 . 1 . 1 56 56 VAL HG22 H 1 0.684 0.02 . 1 . . . . A 56 VAL HG22 . 26001 1 577 . 1 . 1 56 56 VAL HG23 H 1 0.684 0.02 . 1 . . . . A 56 VAL HG23 . 26001 1 578 . 1 . 1 56 56 VAL C C 13 180.745 0.3 . 1 . . . . A 56 VAL C . 26001 1 579 . 1 . 1 56 56 VAL CA C 13 63.56 0.3 . 1 . . . . A 56 VAL CA . 26001 1 580 . 1 . 1 56 56 VAL CB C 13 32.964 0.3 . 1 . . . . A 56 VAL CB . 26001 1 581 . 1 . 1 56 56 VAL CG1 C 13 21.36 0.3 . 1 . . . . A 56 VAL CG1 . 26001 1 582 . 1 . 1 56 56 VAL CG2 C 13 20.225 0.3 . 1 . . . . A 56 VAL CG2 . 26001 1 583 . 1 . 1 56 56 VAL N N 15 122.992 0.3 . 1 . . . . A 56 VAL N . 26001 1 stop_ save_