data_34170 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34170 _Entry.Title ; Solution structure of antifungal protein NFAP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-14 _Entry.Accession_date 2017-08-14 _Entry.Last_release_date 2018-07-18 _Entry.Original_release_date 2018-07-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34170 stop_ 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 D. Hajdu D. . . . 34170 2 A. Czajlik A. . . . 34170 3 F. Marx F. . . . 34170 4 L. Galgoczy L. . . . 34170 5 G. Batta G. . . . 34170 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Antifungal protein' . 34170 NFAP . 34170 'STRUCTURE FROM CYANA 2.1' . 34170 'Solution structure' . 34170 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34170 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 218 34170 '15N chemical shifts' 59 34170 '1H chemical shifts' 347 34170 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 . . 2019-08-23 2017-08-14 update BMRB 'update entry citation' 34170 1 . . 2018-07-23 2017-08-14 original author 'original release' 34170 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5OQS . 34170 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34170 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30738898 _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 0353 _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. . . . 34170 1 2 Anna Huber A. . . . 34170 1 3 Andras Czajlik A. . . . 34170 1 4 Liliana Toth L. . . . 34170 1 5 Zoltan Kele Z. . . . 34170 1 6 Sandor Kocsube S. . . . 34170 1 7 Adam Fizil A. . . . 34170 1 8 Florentine Marx F. . . . 34170 1 9 Laszlo Galgoczy L. . . . 34170 1 10 Gyula Batta G. . . . 34170 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34170 _Assembly.ID 1 _Assembly.Name NFAP _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34170 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 . 1 CYS 7 7 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 34170 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . . . 34170 1 3 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 34170 1 4 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 53 53 SG . . . . . . . . . . . . 34170 1 5 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 53 53 SG . . . . . . . . . . . . 34170 1 6 disulfide single . 1 . 1 CYS 42 42 SG . 1 . 1 CYS 53 53 SG . . . . . . . . . . . . 34170 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34170 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LEYKGECFTKDNTCKYKIDG KTYLAKCPSAANTKCEKDGN KCTYDSYNRKVKCDFRH ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6639.575 _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 . LEU . 34170 1 2 . GLU . 34170 1 3 . TYR . 34170 1 4 . LYS . 34170 1 5 . GLY . 34170 1 6 . GLU . 34170 1 7 . CYS . 34170 1 8 . PHE . 34170 1 9 . THR . 34170 1 10 . LYS . 34170 1 11 . ASP . 34170 1 12 . ASN . 34170 1 13 . THR . 34170 1 14 . CYS . 34170 1 15 . LYS . 34170 1 16 . TYR . 34170 1 17 . LYS . 34170 1 18 . ILE . 34170 1 19 . ASP . 34170 1 20 . GLY . 34170 1 21 . LYS . 34170 1 22 . THR . 34170 1 23 . TYR . 34170 1 24 . LEU . 34170 1 25 . ALA . 34170 1 26 . LYS . 34170 1 27 . CYS . 34170 1 28 . PRO . 34170 1 29 . SER . 34170 1 30 . ALA . 34170 1 31 . ALA . 34170 1 32 . ASN . 34170 1 33 . THR . 34170 1 34 . LYS . 34170 1 35 . CYS . 34170 1 36 . GLU . 34170 1 37 . LYS . 34170 1 38 . ASP . 34170 1 39 . GLY . 34170 1 40 . ASN . 34170 1 41 . LYS . 34170 1 42 . CYS . 34170 1 43 . THR . 34170 1 44 . TYR . 34170 1 45 . ASP . 34170 1 46 . SER . 34170 1 47 . TYR . 34170 1 48 . ASN . 34170 1 49 . ARG . 34170 1 50 . LYS . 34170 1 51 . VAL . 34170 1 52 . LYS . 34170 1 53 . CYS . 34170 1 54 . ASP . 34170 1 55 . PHE . 34170 1 56 . ARG . 34170 1 57 . HIS . 34170 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 . LEU 1 1 34170 1 . GLU 2 2 34170 1 . TYR 3 3 34170 1 . LYS 4 4 34170 1 . GLY 5 5 34170 1 . GLU 6 6 34170 1 . CYS 7 7 34170 1 . PHE 8 8 34170 1 . THR 9 9 34170 1 . LYS 10 10 34170 1 . ASP 11 11 34170 1 . ASN 12 12 34170 1 . THR 13 13 34170 1 . CYS 14 14 34170 1 . LYS 15 15 34170 1 . TYR 16 16 34170 1 . LYS 17 17 34170 1 . ILE 18 18 34170 1 . ASP 19 19 34170 1 . GLY 20 20 34170 1 . LYS 21 21 34170 1 . THR 22 22 34170 1 . TYR 23 23 34170 1 . LEU 24 24 34170 1 . ALA 25 25 34170 1 . LYS 26 26 34170 1 . CYS 27 27 34170 1 . PRO 28 28 34170 1 . SER 29 29 34170 1 . ALA 30 30 34170 1 . ALA 31 31 34170 1 . ASN 32 32 34170 1 . THR 33 33 34170 1 . LYS 34 34 34170 1 . CYS 35 35 34170 1 . GLU 36 36 34170 1 . LYS 37 37 34170 1 . ASP 38 38 34170 1 . GLY 39 39 34170 1 . ASN 40 40 34170 1 . LYS 41 41 34170 1 . CYS 42 42 34170 1 . THR 43 43 34170 1 . TYR 44 44 34170 1 . ASP 45 45 34170 1 . SER 46 46 34170 1 . TYR 47 47 34170 1 . ASN 48 48 34170 1 . ARG 49 49 34170 1 . LYS 50 50 34170 1 . VAL 51 51 34170 1 . LYS 52 52 34170 1 . CYS 53 53 34170 1 . ASP 54 54 34170 1 . PHE 55 55 34170 1 . ARG 56 56 34170 1 . HIS 57 57 34170 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 34170 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 331117 organism . 'Neosartorya fischeri' 'Neosartorya fischeri' . . Eukaryota Fungi Neosartorya fischeri . . . . . . . 1020 . . . NFIA_112130 'Neosartorya fischeri (strain ATCC 1020 / DSM 3700 / CBS 544.65 / FGSC A1164 / JCM 1740 / NRRL 181 / WB 181)' 34170 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 34170 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Penicillium chrysogenum' . . 5076 Penicillium chrysogenum 'Wis. Q176' . 10002 plasmid . . pSK275nfappaf_signal . . . 34170 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34170 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM [U-100% 2H] acetic acid, 1.1 mM [U-100% 15N] NFAP, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O' _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 'acetic acid' '[U-100% 2H]' . . . . . . 20 . . mM . . . . 34170 1 2 NFAP '[U-100% 15N]' 1 $assembly 1 $entity_1 . . 1.1 . . mM . . . . 34170 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 34170 1 4 D2O [U-2H] . . . . . . 5 . . % . . . . 34170 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34170 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-100% 13C; U-100% 15N] NFAP, 20 mM [U-100% 2H] acetic acid, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O' _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 'acetic acid' '[U-100% 2H]' . . . . . . 20 . . mM . . . . 34170 2 2 NFAP '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34170 2 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 34170 2 4 D2O [U-2H] . . . . . . 5 . . % . . . . 34170 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 34170 _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' 0.007 0.0007 M 34170 1 pH 4.5 0.05 pH 34170 1 pressure 1 0.01 atm 34170 1 temperature 298 1 K 34170 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34170 _Sample_condition_list.ID 2 _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' 0.007 0.0007 M 34170 2 pH 4.5 0.05 pH 34170 2 pressure 1 0.01 atm 34170 2 temperature 298 1 K 34170 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34170 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34170 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34170 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34170 _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, Mumenthaler and Wuthrich' . . 34170 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34170 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34170 _Software.ID 3 _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' . . 34170 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34170 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34170 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34170 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34170 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34170 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500.13 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34170 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700.13 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 34170 _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 NMR_spectrometer_1 Bruker AvanceII . 500.13 . . . 34170 1 2 NMR_spectrometer_2 Bruker AvanceII . 700.13 . . . 34170 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 34170 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34170 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34170 1 3 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34170 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34170 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34170 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34170 1 7 '3D HN(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34170 1 8 '3D HN(COCA)CB' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34170 1 9 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34170 1 10 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34170 1 11 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34170 1 12 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34170 1 13 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34170 1 14 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34170 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34170 _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 'methylene protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34170 1 H 1 DSS 'methylene protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34170 1 N 15 DSS 'methylene protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34170 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34170 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 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-1H NOESY' . . . 34170 1 2 '3D 1H-15N NOESY' . . . 34170 1 3 '3D 1H-13C NOESY aliphatic' . . . 34170 1 4 '2D 1H-15N HSQC' . . . 34170 1 5 '2D 1H-13C HSQC' . . . 34170 1 6 '3D HCCH-TOCSY' . . . 34170 1 7 '3D HN(CA)CO' . . . 34170 1 8 '3D HN(COCA)CB' . . . 34170 1 9 '3D HNHA' . . . 34170 1 10 '3D HN(CO)CA' . . . 34170 1 11 '3D HNCACB' . . . 34170 1 12 '3D HNCA' . . . 34170 1 13 '3D 1H-15N TOCSY' . . . 34170 1 14 '3D HNCO' . . . 34170 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 GLU H H 1 8.310 0.020 . 1 . . . . A 2 GLU H . 34170 1 2 . 1 1 2 2 GLU HA H 1 4.814 0.020 . 1 . . . . A 2 GLU HA . 34170 1 3 . 1 1 2 2 GLU HB2 H 1 1.789 0.020 . 1 . . . . A 2 GLU HB2 . 34170 1 4 . 1 1 2 2 GLU HB3 H 1 1.789 0.020 . 1 . . . . A 2 GLU HB3 . 34170 1 5 . 1 1 2 2 GLU HG2 H 1 2.021 0.020 . 2 . . . . A 2 GLU HG2 . 34170 1 6 . 1 1 2 2 GLU HG3 H 1 1.848 0.020 . 2 . . . . A 2 GLU HG3 . 34170 1 7 . 1 1 2 2 GLU C C 13 174.943 0.300 . 1 . . . . A 2 GLU C . 34170 1 8 . 1 1 2 2 GLU CA C 13 55.348 0.300 . 1 . . . . A 2 GLU CA . 34170 1 9 . 1 1 2 2 GLU CB C 13 31.373 0.300 . 1 . . . . A 2 GLU CB . 34170 1 10 . 1 1 2 2 GLU CG C 13 37.377 0.300 . 1 . . . . A 2 GLU CG . 34170 1 11 . 1 1 2 2 GLU N N 15 122.838 0.300 . 1 . . . . A 2 GLU N . 34170 1 12 . 1 1 3 3 TYR H H 1 9.236 0.020 . 1 . . . . A 3 TYR H . 34170 1 13 . 1 1 3 3 TYR HA H 1 4.675 0.020 . 1 . . . . A 3 TYR HA . 34170 1 14 . 1 1 3 3 TYR HB2 H 1 3.191 0.020 . 2 . . . . A 3 TYR HB2 . 34170 1 15 . 1 1 3 3 TYR HB3 H 1 2.580 0.020 . 2 . . . . A 3 TYR HB3 . 34170 1 16 . 1 1 3 3 TYR HD1 H 1 7.194 0.020 . 1 . . . . A 3 TYR HD1 . 34170 1 17 . 1 1 3 3 TYR HD2 H 1 7.194 0.020 . 1 . . . . A 3 TYR HD2 . 34170 1 18 . 1 1 3 3 TYR HE1 H 1 6.772 0.020 . 1 . . . . A 3 TYR HE1 . 34170 1 19 . 1 1 3 3 TYR HE2 H 1 6.772 0.020 . 1 . . . . A 3 TYR HE2 . 34170 1 20 . 1 1 3 3 TYR C C 13 174.781 0.300 . 1 . . . . A 3 TYR C . 34170 1 21 . 1 1 3 3 TYR CA C 13 57.724 0.300 . 1 . . . . A 3 TYR CA . 34170 1 22 . 1 1 3 3 TYR CB C 13 40.388 0.300 . 1 . . . . A 3 TYR CB . 34170 1 23 . 1 1 3 3 TYR N N 15 126.392 0.300 . 1 . . . . A 3 TYR N . 34170 1 24 . 1 1 4 4 LYS H H 1 8.813 0.020 . 1 . . . . A 4 LYS H . 34170 1 25 . 1 1 4 4 LYS HA H 1 4.898 0.020 . 1 . . . . A 4 LYS HA . 34170 1 26 . 1 1 4 4 LYS HB2 H 1 1.922 0.020 . 2 . . . . A 4 LYS HB2 . 34170 1 27 . 1 1 4 4 LYS HB3 H 1 1.857 0.020 . 2 . . . . A 4 LYS HB3 . 34170 1 28 . 1 1 4 4 LYS HG2 H 1 1.476 0.020 . 2 . . . . A 4 LYS HG2 . 34170 1 29 . 1 1 4 4 LYS HG3 H 1 1.436 0.020 . 2 . . . . A 4 LYS HG3 . 34170 1 30 . 1 1 4 4 LYS HD2 H 1 1.646 0.020 . 1 . . . . A 4 LYS HD2 . 34170 1 31 . 1 1 4 4 LYS HD3 H 1 1.646 0.020 . 1 . . . . A 4 LYS HD3 . 34170 1 32 . 1 1 4 4 LYS C C 13 176.387 0.300 . 1 . . . . A 4 LYS C . 34170 1 33 . 1 1 4 4 LYS CA C 13 55.908 0.300 . 1 . . . . A 4 LYS CA . 34170 1 34 . 1 1 4 4 LYS CB C 13 34.035 0.300 . 1 . . . . A 4 LYS CB . 34170 1 35 . 1 1 4 4 LYS CG C 13 25.202 0.300 . 1 . . . . A 4 LYS CG . 34170 1 36 . 1 1 4 4 LYS CD C 13 29.521 0.300 . 1 . . . . A 4 LYS CD . 34170 1 37 . 1 1 4 4 LYS CE C 13 41.809 0.300 . 1 . . . . A 4 LYS CE . 34170 1 38 . 1 1 4 4 LYS N N 15 122.391 0.300 . 1 . . . . A 4 LYS N . 34170 1 39 . 1 1 5 5 GLY H H 1 8.954 0.020 . 1 . . . . A 5 GLY H . 34170 1 40 . 1 1 5 5 GLY HA2 H 1 4.656 0.020 . 2 . . . . A 5 GLY HA2 . 34170 1 41 . 1 1 5 5 GLY HA3 H 1 4.174 0.020 . 2 . . . . A 5 GLY HA3 . 34170 1 42 . 1 1 5 5 GLY C C 13 173.751 0.300 . 1 . . . . A 5 GLY C . 34170 1 43 . 1 1 5 5 GLY CA C 13 45.343 0.300 . 1 . . . . A 5 GLY CA . 34170 1 44 . 1 1 5 5 GLY N N 15 112.850 0.300 . 1 . . . . A 5 GLY N . 34170 1 45 . 1 1 6 6 GLU H H 1 8.456 0.020 . 1 . . . . A 6 GLU H . 34170 1 46 . 1 1 6 6 GLU HA H 1 5.182 0.020 . 1 . . . . A 6 GLU HA . 34170 1 47 . 1 1 6 6 GLU HB2 H 1 1.855 0.020 . 2 . . . . A 6 GLU HB2 . 34170 1 48 . 1 1 6 6 GLU HB3 H 1 1.612 0.020 . 2 . . . . A 6 GLU HB3 . 34170 1 49 . 1 1 6 6 GLU HG2 H 1 2.194 0.020 . 1 . . . . A 6 GLU HG2 . 34170 1 50 . 1 1 6 6 GLU HG3 H 1 2.194 0.020 . 1 . . . . A 6 GLU HG3 . 34170 1 51 . 1 1 6 6 GLU C C 13 174.770 0.300 . 1 . . . . A 6 GLU C . 34170 1 52 . 1 1 6 6 GLU CA C 13 53.806 0.300 . 1 . . . . A 6 GLU CA . 34170 1 53 . 1 1 6 6 GLU CB C 13 34.339 0.300 . 1 . . . . A 6 GLU CB . 34170 1 54 . 1 1 6 6 GLU CG C 13 35.920 0.300 . 1 . . . . A 6 GLU CG . 34170 1 55 . 1 1 6 6 GLU N N 15 121.309 0.300 . 1 . . . . A 6 GLU N . 34170 1 56 . 1 1 7 7 CYS H H 1 9.405 0.020 . 1 . . . . A 7 CYS H . 34170 1 57 . 1 1 7 7 CYS HA H 1 6.300 0.020 . 1 . . . . A 7 CYS HA . 34170 1 58 . 1 1 7 7 CYS HB2 H 1 3.500 0.020 . 2 . . . . A 7 CYS HB2 . 34170 1 59 . 1 1 7 7 CYS HB3 H 1 2.750 0.020 . 2 . . . . A 7 CYS HB3 . 34170 1 60 . 1 1 7 7 CYS C C 13 170.626 0.300 . 1 . . . . A 7 CYS C . 34170 1 61 . 1 1 7 7 CYS CA C 13 51.965 0.300 . 1 . . . . A 7 CYS CA . 34170 1 62 . 1 1 7 7 CYS CB C 13 43.585 0.300 . 1 . . . . A 7 CYS CB . 34170 1 63 . 1 1 7 7 CYS N N 15 120.208 0.300 . 1 . . . . A 7 CYS N . 34170 1 64 . 1 1 8 8 PHE H H 1 8.806 0.020 . 1 . . . . A 8 PHE H . 34170 1 65 . 1 1 8 8 PHE HA H 1 4.842 0.020 . 1 . . . . A 8 PHE HA . 34170 1 66 . 1 1 8 8 PHE HB2 H 1 3.308 0.020 . 2 . . . . A 8 PHE HB2 . 34170 1 67 . 1 1 8 8 PHE HB3 H 1 2.892 0.020 . 2 . . . . A 8 PHE HB3 . 34170 1 68 . 1 1 8 8 PHE HD1 H 1 7.185 0.020 . 1 . . . . A 8 PHE HD1 . 34170 1 69 . 1 1 8 8 PHE HD2 H 1 7.185 0.020 . 1 . . . . A 8 PHE HD2 . 34170 1 70 . 1 1 8 8 PHE C C 13 176.683 0.300 . 1 . . . . A 8 PHE C . 34170 1 71 . 1 1 8 8 PHE CA C 13 57.340 0.300 . 1 . . . . A 8 PHE CA . 34170 1 72 . 1 1 8 8 PHE CB C 13 42.226 0.300 . 1 . . . . A 8 PHE CB . 34170 1 73 . 1 1 8 8 PHE N N 15 117.890 0.300 . 1 . . . . A 8 PHE N . 34170 1 74 . 1 1 9 9 THR H H 1 9.059 0.020 . 1 . . . . A 9 THR H . 34170 1 75 . 1 1 9 9 THR HA H 1 4.051 0.020 . 1 . . . . A 9 THR HA . 34170 1 76 . 1 1 9 9 THR HB H 1 4.119 0.020 . 1 . . . . A 9 THR HB . 34170 1 77 . 1 1 9 9 THR HG21 H 1 0.965 0.020 . 1 . . . . A 9 THR HG21 . 34170 1 78 . 1 1 9 9 THR HG22 H 1 0.965 0.020 . 1 . . . . A 9 THR HG22 . 34170 1 79 . 1 1 9 9 THR HG23 H 1 0.965 0.020 . 1 . . . . A 9 THR HG23 . 34170 1 80 . 1 1 9 9 THR C C 13 177.900 0.300 . 1 . . . . A 9 THR C . 34170 1 81 . 1 1 9 9 THR CA C 13 64.132 0.300 . 1 . . . . A 9 THR CA . 34170 1 82 . 1 1 9 9 THR CB C 13 69.740 0.300 . 1 . . . . A 9 THR CB . 34170 1 83 . 1 1 9 9 THR CG2 C 13 21.679 0.300 . 1 . . . . A 9 THR CG2 . 34170 1 84 . 1 1 9 9 THR N N 15 113.927 0.300 . 1 . . . . A 9 THR N . 34170 1 85 . 1 1 10 10 LYS H H 1 9.099 0.020 . 1 . . . . A 10 LYS H . 34170 1 86 . 1 1 10 10 LYS HA H 1 4.007 0.020 . 1 . . . . A 10 LYS HA . 34170 1 87 . 1 1 10 10 LYS HB2 H 1 1.951 0.020 . 2 . . . . A 10 LYS HB2 . 34170 1 88 . 1 1 10 10 LYS HB3 H 1 1.695 0.020 . 2 . . . . A 10 LYS HB3 . 34170 1 89 . 1 1 10 10 LYS HG2 H 1 1.364 0.020 . 2 . . . . A 10 LYS HG2 . 34170 1 90 . 1 1 10 10 LYS HG3 H 1 1.324 0.020 . 2 . . . . A 10 LYS HG3 . 34170 1 91 . 1 1 10 10 LYS HD2 H 1 1.652 0.020 . 1 . . . . A 10 LYS HD2 . 34170 1 92 . 1 1 10 10 LYS HD3 H 1 1.652 0.020 . 1 . . . . A 10 LYS HD3 . 34170 1 93 . 1 1 10 10 LYS C C 13 177.197 0.300 . 1 . . . . A 10 LYS C . 34170 1 94 . 1 1 10 10 LYS CA C 13 60.036 0.300 . 1 . . . . A 10 LYS CA . 34170 1 95 . 1 1 10 10 LYS CB C 13 31.445 0.300 . 1 . . . . A 10 LYS CB . 34170 1 96 . 1 1 10 10 LYS CG C 13 24.374 0.300 . 1 . . . . A 10 LYS CG . 34170 1 97 . 1 1 10 10 LYS CD C 13 29.032 0.300 . 1 . . . . A 10 LYS CD . 34170 1 98 . 1 1 10 10 LYS CE C 13 41.998 0.300 . 1 . . . . A 10 LYS CE . 34170 1 99 . 1 1 10 10 LYS N N 15 125.469 0.300 . 1 . . . . A 10 LYS N . 34170 1 100 . 1 1 11 11 ASP H H 1 7.807 0.020 . 1 . . . . A 11 ASP H . 34170 1 101 . 1 1 11 11 ASP HA H 1 4.677 0.020 . 1 . . . . A 11 ASP HA . 34170 1 102 . 1 1 11 11 ASP HB2 H 1 2.714 0.020 . 2 . . . . A 11 ASP HB2 . 34170 1 103 . 1 1 11 11 ASP HB3 H 1 2.520 0.020 . 2 . . . . A 11 ASP HB3 . 34170 1 104 . 1 1 11 11 ASP C C 13 176.226 0.300 . 1 . . . . A 11 ASP C . 34170 1 105 . 1 1 11 11 ASP CA C 13 51.984 0.300 . 1 . . . . A 11 ASP CA . 34170 1 106 . 1 1 11 11 ASP CB C 13 40.917 0.300 . 1 . . . . A 11 ASP CB . 34170 1 107 . 1 1 11 11 ASP N N 15 112.993 0.300 . 1 . . . . A 11 ASP N . 34170 1 108 . 1 1 12 12 ASN H H 1 7.690 0.020 . 1 . . . . A 12 ASN H . 34170 1 109 . 1 1 12 12 ASN HA H 1 4.695 0.020 . 1 . . . . A 12 ASN HA . 34170 1 110 . 1 1 12 12 ASN HB2 H 1 3.265 0.020 . 2 . . . . A 12 ASN HB2 . 34170 1 111 . 1 1 12 12 ASN HB3 H 1 2.338 0.020 . 2 . . . . A 12 ASN HB3 . 34170 1 112 . 1 1 12 12 ASN HD21 H 1 6.549 0.020 . 1 . . . . A 12 ASN HD21 . 34170 1 113 . 1 1 12 12 ASN HD22 H 1 7.289 0.020 . 1 . . . . A 12 ASN HD22 . 34170 1 114 . 1 1 12 12 ASN C C 13 174.282 0.300 . 1 . . . . A 12 ASN C . 34170 1 115 . 1 1 12 12 ASN CA C 13 53.787 0.300 . 1 . . . . A 12 ASN CA . 34170 1 116 . 1 1 12 12 ASN CB C 13 37.529 0.300 . 1 . . . . A 12 ASN CB . 34170 1 117 . 1 1 12 12 ASN N N 15 121.005 0.300 . 1 . . . . A 12 ASN N . 34170 1 118 . 1 1 12 12 ASN ND2 N 15 114.010 0.300 . 1 . . . . A 12 ASN ND2 . 34170 1 119 . 1 1 13 13 THR H H 1 7.857 0.020 . 1 . . . . A 13 THR H . 34170 1 120 . 1 1 13 13 THR HA H 1 4.879 0.020 . 1 . . . . A 13 THR HA . 34170 1 121 . 1 1 13 13 THR HB H 1 3.923 0.020 . 1 . . . . A 13 THR HB . 34170 1 122 . 1 1 13 13 THR HG21 H 1 1.026 0.020 . 1 . . . . A 13 THR HG21 . 34170 1 123 . 1 1 13 13 THR HG22 H 1 1.026 0.020 . 1 . . . . A 13 THR HG22 . 34170 1 124 . 1 1 13 13 THR HG23 H 1 1.026 0.020 . 1 . . . . A 13 THR HG23 . 34170 1 125 . 1 1 13 13 THR C C 13 172.821 0.300 . 1 . . . . A 13 THR C . 34170 1 126 . 1 1 13 13 THR CA C 13 60.492 0.300 . 1 . . . . A 13 THR CA . 34170 1 127 . 1 1 13 13 THR CB C 13 72.489 0.300 . 1 . . . . A 13 THR CB . 34170 1 128 . 1 1 13 13 THR CG2 C 13 22.056 0.300 . 1 . . . . A 13 THR CG2 . 34170 1 129 . 1 1 13 13 THR N N 15 108.391 0.300 . 1 . . . . A 13 THR N . 34170 1 130 . 1 1 14 14 CYS H H 1 9.460 0.020 . 1 . . . . A 14 CYS H . 34170 1 131 . 1 1 14 14 CYS HA H 1 4.886 0.020 . 1 . . . . A 14 CYS HA . 34170 1 132 . 1 1 14 14 CYS HB2 H 1 2.777 0.020 . 2 . . . . A 14 CYS HB2 . 34170 1 133 . 1 1 14 14 CYS HB3 H 1 2.726 0.020 . 2 . . . . A 14 CYS HB3 . 34170 1 134 . 1 1 14 14 CYS C C 13 172.357 0.300 . 1 . . . . A 14 CYS C . 34170 1 135 . 1 1 14 14 CYS CA C 13 53.768 0.300 . 1 . . . . A 14 CYS CA . 34170 1 136 . 1 1 14 14 CYS CB C 13 42.471 0.300 . 1 . . . . A 14 CYS CB . 34170 1 137 . 1 1 14 14 CYS N N 15 120.402 0.300 . 1 . . . . A 14 CYS N . 34170 1 138 . 1 1 15 15 LYS H H 1 9.337 0.020 . 1 . . . . A 15 LYS H . 34170 1 139 . 1 1 15 15 LYS HA H 1 5.351 0.020 . 1 . . . . A 15 LYS HA . 34170 1 140 . 1 1 15 15 LYS HB2 H 1 2.073 0.020 . 2 . . . . A 15 LYS HB2 . 34170 1 141 . 1 1 15 15 LYS HB3 H 1 1.832 0.020 . 2 . . . . A 15 LYS HB3 . 34170 1 142 . 1 1 15 15 LYS HG2 H 1 1.397 0.020 . 2 . . . . A 15 LYS HG2 . 34170 1 143 . 1 1 15 15 LYS HG3 H 1 1.147 0.020 . 2 . . . . A 15 LYS HG3 . 34170 1 144 . 1 1 15 15 LYS HD2 H 1 1.587 0.020 . 1 . . . . A 15 LYS HD2 . 34170 1 145 . 1 1 15 15 LYS HD3 H 1 1.587 0.020 . 1 . . . . A 15 LYS HD3 . 34170 1 146 . 1 1 15 15 LYS HE2 H 1 2.911 0.020 . 2 . . . . A 15 LYS HE2 . 34170 1 147 . 1 1 15 15 LYS HE3 H 1 2.748 0.020 . 2 . . . . A 15 LYS HE3 . 34170 1 148 . 1 1 15 15 LYS C C 13 175.305 0.300 . 1 . . . . A 15 LYS C . 34170 1 149 . 1 1 15 15 LYS CA C 13 55.064 0.300 . 1 . . . . A 15 LYS CA . 34170 1 150 . 1 1 15 15 LYS CB C 13 33.973 0.300 . 1 . . . . A 15 LYS CB . 34170 1 151 . 1 1 15 15 LYS CG C 13 25.152 0.300 . 1 . . . . A 15 LYS CG . 34170 1 152 . 1 1 15 15 LYS CD C 13 29.680 0.300 . 1 . . . . A 15 LYS CD . 34170 1 153 . 1 1 15 15 LYS CE C 13 41.873 0.300 . 1 . . . . A 15 LYS CE . 34170 1 154 . 1 1 15 15 LYS N N 15 130.983 0.300 . 1 . . . . A 15 LYS N . 34170 1 155 . 1 1 16 16 TYR H H 1 8.770 0.020 . 1 . . . . A 16 TYR H . 34170 1 156 . 1 1 16 16 TYR HA H 1 5.207 0.020 . 1 . . . . A 16 TYR HA . 34170 1 157 . 1 1 16 16 TYR HB2 H 1 2.798 0.020 . 2 . . . . A 16 TYR HB2 . 34170 1 158 . 1 1 16 16 TYR HB3 H 1 2.588 0.020 . 2 . . . . A 16 TYR HB3 . 34170 1 159 . 1 1 16 16 TYR HD1 H 1 6.496 0.020 . 1 . . . . A 16 TYR HD1 . 34170 1 160 . 1 1 16 16 TYR HD2 H 1 6.496 0.020 . 1 . . . . A 16 TYR HD2 . 34170 1 161 . 1 1 16 16 TYR HE1 H 1 5.760 0.020 . 1 . . . . A 16 TYR HE1 . 34170 1 162 . 1 1 16 16 TYR HE2 H 1 5.760 0.020 . 1 . . . . A 16 TYR HE2 . 34170 1 163 . 1 1 16 16 TYR C C 13 171.944 0.300 . 1 . . . . A 16 TYR C . 34170 1 164 . 1 1 16 16 TYR CA C 13 55.219 0.300 . 1 . . . . A 16 TYR CA . 34170 1 165 . 1 1 16 16 TYR CB C 13 40.732 0.300 . 1 . . . . A 16 TYR CB . 34170 1 166 . 1 1 16 16 TYR N N 15 125.913 0.300 . 1 . . . . A 16 TYR N . 34170 1 167 . 1 1 17 17 LYS H H 1 8.236 0.020 . 1 . . . . A 17 LYS H . 34170 1 168 . 1 1 17 17 LYS HA H 1 5.500 0.020 . 1 . . . . A 17 LYS HA . 34170 1 169 . 1 1 17 17 LYS HB2 H 1 1.672 0.020 . 2 . . . . A 17 LYS HB2 . 34170 1 170 . 1 1 17 17 LYS HB3 H 1 1.449 0.020 . 2 . . . . A 17 LYS HB3 . 34170 1 171 . 1 1 17 17 LYS HG2 H 1 1.261 0.020 . 2 . . . . A 17 LYS HG2 . 34170 1 172 . 1 1 17 17 LYS HG3 H 1 1.149 0.020 . 2 . . . . A 17 LYS HG3 . 34170 1 173 . 1 1 17 17 LYS HD2 H 1 1.501 0.020 . 1 . . . . A 17 LYS HD2 . 34170 1 174 . 1 1 17 17 LYS HD3 H 1 1.501 0.020 . 1 . . . . A 17 LYS HD3 . 34170 1 175 . 1 1 17 17 LYS HE2 H 1 2.522 0.020 . 2 . . . . A 17 LYS HE2 . 34170 1 176 . 1 1 17 17 LYS HE3 H 1 1.984 0.020 . 2 . . . . A 17 LYS HE3 . 34170 1 177 . 1 1 17 17 LYS C C 13 176.923 0.300 . 1 . . . . A 17 LYS C . 34170 1 178 . 1 1 17 17 LYS CA C 13 54.364 0.300 . 1 . . . . A 17 LYS CA . 34170 1 179 . 1 1 17 17 LYS CB C 13 36.424 0.300 . 1 . . . . A 17 LYS CB . 34170 1 180 . 1 1 17 17 LYS CG C 13 25.096 0.300 . 1 . . . . A 17 LYS CG . 34170 1 181 . 1 1 17 17 LYS CD C 13 29.701 0.300 . 1 . . . . A 17 LYS CD . 34170 1 182 . 1 1 17 17 LYS CE C 13 41.943 0.300 . 1 . . . . A 17 LYS CE . 34170 1 183 . 1 1 17 17 LYS N N 15 118.313 0.300 . 1 . . . . A 17 LYS N . 34170 1 184 . 1 1 18 18 ILE H H 1 8.474 0.020 . 1 . . . . A 18 ILE H . 34170 1 185 . 1 1 18 18 ILE HA H 1 4.062 0.020 . 1 . . . . A 18 ILE HA . 34170 1 186 . 1 1 18 18 ILE HB H 1 1.595 0.020 . 1 . . . . A 18 ILE HB . 34170 1 187 . 1 1 18 18 ILE HG12 H 1 1.009 0.020 . 2 . . . . A 18 ILE HG12 . 34170 1 188 . 1 1 18 18 ILE HG13 H 1 -0.100 0.020 . 2 . . . . A 18 ILE HG13 . 34170 1 189 . 1 1 18 18 ILE HG21 H 1 0.711 0.020 . 1 . . . . A 18 ILE HG21 . 34170 1 190 . 1 1 18 18 ILE HG22 H 1 0.711 0.020 . 1 . . . . A 18 ILE HG22 . 34170 1 191 . 1 1 18 18 ILE HG23 H 1 0.711 0.020 . 1 . . . . A 18 ILE HG23 . 34170 1 192 . 1 1 18 18 ILE HD11 H 1 0.189 0.020 . 1 . . . . A 18 ILE HD11 . 34170 1 193 . 1 1 18 18 ILE HD12 H 1 0.189 0.020 . 1 . . . . A 18 ILE HD12 . 34170 1 194 . 1 1 18 18 ILE HD13 H 1 0.189 0.020 . 1 . . . . A 18 ILE HD13 . 34170 1 195 . 1 1 18 18 ILE C C 13 177.051 0.300 . 1 . . . . A 18 ILE C . 34170 1 196 . 1 1 18 18 ILE CA C 13 61.730 0.300 . 1 . . . . A 18 ILE CA . 34170 1 197 . 1 1 18 18 ILE CB C 13 39.923 0.300 . 1 . . . . A 18 ILE CB . 34170 1 198 . 1 1 18 18 ILE CG1 C 13 25.402 0.300 . 1 . . . . A 18 ILE CG1 . 34170 1 199 . 1 1 18 18 ILE CG2 C 13 16.696 0.300 . 1 . . . . A 18 ILE CG2 . 34170 1 200 . 1 1 18 18 ILE CD1 C 13 13.783 0.300 . 1 . . . . A 18 ILE CD1 . 34170 1 201 . 1 1 18 18 ILE N N 15 118.975 0.300 . 1 . . . . A 18 ILE N . 34170 1 202 . 1 1 19 19 ASP H H 1 9.574 0.020 . 1 . . . . A 19 ASP H . 34170 1 203 . 1 1 19 19 ASP HA H 1 4.279 0.020 . 1 . . . . A 19 ASP HA . 34170 1 204 . 1 1 19 19 ASP HB2 H 1 2.975 0.020 . 2 . . . . A 19 ASP HB2 . 34170 1 205 . 1 1 19 19 ASP HB3 H 1 2.616 0.020 . 2 . . . . A 19 ASP HB3 . 34170 1 206 . 1 1 19 19 ASP CA C 13 55.413 0.300 . 1 . . . . A 19 ASP CA . 34170 1 207 . 1 1 19 19 ASP CB C 13 39.652 0.300 . 1 . . . . A 19 ASP CB . 34170 1 208 . 1 1 19 19 ASP N N 15 130.321 0.300 . 1 . . . . A 19 ASP N . 34170 1 209 . 1 1 20 20 GLY H H 1 8.583 0.020 . 1 . . . . A 20 GLY H . 34170 1 210 . 1 1 20 20 GLY HA2 H 1 4.154 0.020 . 2 . . . . A 20 GLY HA2 . 34170 1 211 . 1 1 20 20 GLY HA3 H 1 3.557 0.020 . 2 . . . . A 20 GLY HA3 . 34170 1 212 . 1 1 20 20 GLY C C 13 173.495 0.300 . 1 . . . . A 20 GLY C . 34170 1 213 . 1 1 20 20 GLY CA C 13 45.318 0.300 . 1 . . . . A 20 GLY CA . 34170 1 214 . 1 1 20 20 GLY N N 15 103.267 0.300 . 1 . . . . A 20 GLY N . 34170 1 215 . 1 1 21 21 LYS H H 1 7.840 0.020 . 1 . . . . A 21 LYS H . 34170 1 216 . 1 1 21 21 LYS HA H 1 4.403 0.020 . 1 . . . . A 21 LYS HA . 34170 1 217 . 1 1 21 21 LYS HB2 H 1 1.700 0.020 . 2 . . . . A 21 LYS HB2 . 34170 1 218 . 1 1 21 21 LYS HB3 H 1 1.603 0.020 . 2 . . . . A 21 LYS HB3 . 34170 1 219 . 1 1 21 21 LYS HG2 H 1 1.307 0.020 . 2 . . . . A 21 LYS HG2 . 34170 1 220 . 1 1 21 21 LYS HG3 H 1 1.061 0.020 . 2 . . . . A 21 LYS HG3 . 34170 1 221 . 1 1 21 21 LYS HD2 H 1 1.601 0.020 . 1 . . . . A 21 LYS HD2 . 34170 1 222 . 1 1 21 21 LYS HD3 H 1 1.601 0.020 . 1 . . . . A 21 LYS HD3 . 34170 1 223 . 1 1 21 21 LYS HE2 H 1 2.825 0.020 . 1 . . . . A 21 LYS HE2 . 34170 1 224 . 1 1 21 21 LYS HE3 H 1 2.825 0.020 . 1 . . . . A 21 LYS HE3 . 34170 1 225 . 1 1 21 21 LYS C C 13 174.548 0.300 . 1 . . . . A 21 LYS C . 34170 1 226 . 1 1 21 21 LYS CA C 13 54.776 0.300 . 1 . . . . A 21 LYS CA . 34170 1 227 . 1 1 21 21 LYS CB C 13 34.175 0.300 . 1 . . . . A 21 LYS CB . 34170 1 228 . 1 1 21 21 LYS CG C 13 24.892 0.300 . 1 . . . . A 21 LYS CG . 34170 1 229 . 1 1 21 21 LYS CD C 13 29.032 0.300 . 1 . . . . A 21 LYS CD . 34170 1 230 . 1 1 21 21 LYS CE C 13 42.024 0.300 . 1 . . . . A 21 LYS CE . 34170 1 231 . 1 1 21 21 LYS N N 15 123.439 0.300 . 1 . . . . A 21 LYS N . 34170 1 232 . 1 1 22 22 THR H H 1 8.190 0.020 . 1 . . . . A 22 THR H . 34170 1 233 . 1 1 22 22 THR HA H 1 4.257 0.020 . 1 . . . . A 22 THR HA . 34170 1 234 . 1 1 22 22 THR HB H 1 3.691 0.020 . 1 . . . . A 22 THR HB . 34170 1 235 . 1 1 22 22 THR HG21 H 1 0.904 0.020 . 1 . . . . A 22 THR HG21 . 34170 1 236 . 1 1 22 22 THR HG22 H 1 0.904 0.020 . 1 . . . . A 22 THR HG22 . 34170 1 237 . 1 1 22 22 THR HG23 H 1 0.904 0.020 . 1 . . . . A 22 THR HG23 . 34170 1 238 . 1 1 22 22 THR C C 13 173.036 0.300 . 1 . . . . A 22 THR C . 34170 1 239 . 1 1 22 22 THR CA C 13 63.248 0.300 . 1 . . . . A 22 THR CA . 34170 1 240 . 1 1 22 22 THR CB C 13 69.139 0.300 . 1 . . . . A 22 THR CB . 34170 1 241 . 1 1 22 22 THR CG2 C 13 22.421 0.300 . 1 . . . . A 22 THR CG2 . 34170 1 242 . 1 1 22 22 THR N N 15 119.144 0.300 . 1 . . . . A 22 THR N . 34170 1 243 . 1 1 23 23 TYR H H 1 8.901 0.020 . 1 . . . . A 23 TYR H . 34170 1 244 . 1 1 23 23 TYR HA H 1 4.148 0.020 . 1 . . . . A 23 TYR HA . 34170 1 245 . 1 1 23 23 TYR HB2 H 1 2.288 0.020 . 2 . . . . A 23 TYR HB2 . 34170 1 246 . 1 1 23 23 TYR HB3 H 1 1.069 0.020 . 2 . . . . A 23 TYR HB3 . 34170 1 247 . 1 1 23 23 TYR HD1 H 1 6.743 0.020 . 1 . . . . A 23 TYR HD1 . 34170 1 248 . 1 1 23 23 TYR HD2 H 1 6.743 0.020 . 1 . . . . A 23 TYR HD2 . 34170 1 249 . 1 1 23 23 TYR HE1 H 1 6.604 0.020 . 1 . . . . A 23 TYR HE1 . 34170 1 250 . 1 1 23 23 TYR HE2 H 1 6.604 0.020 . 1 . . . . A 23 TYR HE2 . 34170 1 251 . 1 1 23 23 TYR C C 13 172.444 0.300 . 1 . . . . A 23 TYR C . 34170 1 252 . 1 1 23 23 TYR CA C 13 56.688 0.300 . 1 . . . . A 23 TYR CA . 34170 1 253 . 1 1 23 23 TYR CB C 13 41.226 0.300 . 1 . . . . A 23 TYR CB . 34170 1 254 . 1 1 23 23 TYR N N 15 127.281 0.300 . 1 . . . . A 23 TYR N . 34170 1 255 . 1 1 24 24 LEU H H 1 7.997 0.020 . 1 . . . . A 24 LEU H . 34170 1 256 . 1 1 24 24 LEU HA H 1 5.201 0.020 . 1 . . . . A 24 LEU HA . 34170 1 257 . 1 1 24 24 LEU HB2 H 1 1.512 0.020 . 2 . . . . A 24 LEU HB2 . 34170 1 258 . 1 1 24 24 LEU HB3 H 1 1.242 0.020 . 2 . . . . A 24 LEU HB3 . 34170 1 259 . 1 1 24 24 LEU HD11 H 1 0.768 0.020 . 1 . . . . A 24 LEU HD11 . 34170 1 260 . 1 1 24 24 LEU HD12 H 1 0.768 0.020 . 1 . . . . A 24 LEU HD12 . 34170 1 261 . 1 1 24 24 LEU HD13 H 1 0.768 0.020 . 1 . . . . A 24 LEU HD13 . 34170 1 262 . 1 1 24 24 LEU C C 13 177.062 0.300 . 1 . . . . A 24 LEU C . 34170 1 263 . 1 1 24 24 LEU CA C 13 53.196 0.300 . 1 . . . . A 24 LEU CA . 34170 1 264 . 1 1 24 24 LEU CB C 13 45.077 0.300 . 1 . . . . A 24 LEU CB . 34170 1 265 . 1 1 24 24 LEU CG C 13 27.340 0.300 . 1 . . . . A 24 LEU CG . 34170 1 266 . 1 1 24 24 LEU CD1 C 13 24.225 0.300 . 1 . . . . A 24 LEU CD1 . 34170 1 267 . 1 1 24 24 LEU N N 15 117.718 0.300 . 1 . . . . A 24 LEU N . 34170 1 268 . 1 1 25 25 ALA H H 1 9.016 0.020 . 1 . . . . A 25 ALA H . 34170 1 269 . 1 1 25 25 ALA HA H 1 4.730 0.020 . 1 . . . . A 25 ALA HA . 34170 1 270 . 1 1 25 25 ALA HB1 H 1 1.326 0.020 . 1 . . . . A 25 ALA HB1 . 34170 1 271 . 1 1 25 25 ALA HB2 H 1 1.326 0.020 . 1 . . . . A 25 ALA HB2 . 34170 1 272 . 1 1 25 25 ALA HB3 H 1 1.326 0.020 . 1 . . . . A 25 ALA HB3 . 34170 1 273 . 1 1 25 25 ALA C C 13 175.988 0.300 . 1 . . . . A 25 ALA C . 34170 1 274 . 1 1 25 25 ALA CA C 13 50.256 0.300 . 1 . . . . A 25 ALA CA . 34170 1 275 . 1 1 25 25 ALA CB C 13 23.449 0.300 . 1 . . . . A 25 ALA CB . 34170 1 276 . 1 1 25 25 ALA N N 15 125.536 0.300 . 1 . . . . A 25 ALA N . 34170 1 277 . 1 1 26 26 LYS H H 1 8.794 0.020 . 1 . . . . A 26 LYS H . 34170 1 278 . 1 1 26 26 LYS HA H 1 4.278 0.020 . 1 . . . . A 26 LYS HA . 34170 1 279 . 1 1 26 26 LYS HB2 H 1 1.703 0.020 . 2 . . . . A 26 LYS HB2 . 34170 1 280 . 1 1 26 26 LYS HB3 H 1 1.914 0.020 . 2 . . . . A 26 LYS HB3 . 34170 1 281 . 1 1 26 26 LYS HD2 H 1 1.709 0.020 . 1 . . . . A 26 LYS HD2 . 34170 1 282 . 1 1 26 26 LYS HD3 H 1 1.709 0.020 . 1 . . . . A 26 LYS HD3 . 34170 1 283 . 1 1 26 26 LYS HE2 H 1 2.901 0.020 . 1 . . . . A 26 LYS HE2 . 34170 1 284 . 1 1 26 26 LYS HE3 H 1 2.901 0.020 . 1 . . . . A 26 LYS HE3 . 34170 1 285 . 1 1 26 26 LYS C C 13 177.117 0.300 . 1 . . . . A 26 LYS C . 34170 1 286 . 1 1 26 26 LYS CA C 13 57.059 0.300 . 1 . . . . A 26 LYS CA . 34170 1 287 . 1 1 26 26 LYS CB C 13 32.489 0.300 . 1 . . . . A 26 LYS CB . 34170 1 288 . 1 1 26 26 LYS CG C 13 24.701 0.300 . 1 . . . . A 26 LYS CG . 34170 1 289 . 1 1 26 26 LYS CD C 13 28.831 0.300 . 1 . . . . A 26 LYS CD . 34170 1 290 . 1 1 26 26 LYS CE C 13 41.876 0.300 . 1 . . . . A 26 LYS CE . 34170 1 291 . 1 1 26 26 LYS N N 15 122.397 0.300 . 1 . . . . A 26 LYS N . 34170 1 292 . 1 1 27 27 CYS H H 1 8.668 0.020 . 1 . . . . A 27 CYS H . 34170 1 293 . 1 1 27 27 CYS HA H 1 4.555 0.020 . 1 . . . . A 27 CYS HA . 34170 1 294 . 1 1 27 27 CYS HB2 H 1 2.814 0.020 . 2 . . . . A 27 CYS HB2 . 34170 1 295 . 1 1 27 27 CYS HB3 H 1 2.981 0.020 . 2 . . . . A 27 CYS HB3 . 34170 1 296 . 1 1 27 27 CYS C C 13 171.697 0.300 . 1 . . . . A 27 CYS C . 34170 1 297 . 1 1 27 27 CYS CA C 13 55.178 0.300 . 1 . . . . A 27 CYS CA . 34170 1 298 . 1 1 27 27 CYS CB C 13 39.052 0.300 . 1 . . . . A 27 CYS CB . 34170 1 299 . 1 1 27 27 CYS N N 15 120.973 0.300 . 1 . . . . A 27 CYS N . 34170 1 300 . 1 1 28 28 PRO HA H 1 4.451 0.020 . 1 . . . . A 28 PRO HA . 34170 1 301 . 1 1 28 28 PRO HB2 H 1 2.334 0.020 . 2 . . . . A 28 PRO HB2 . 34170 1 302 . 1 1 28 28 PRO HB3 H 1 1.954 0.020 . 2 . . . . A 28 PRO HB3 . 34170 1 303 . 1 1 28 28 PRO HG2 H 1 2.285 0.020 . 2 . . . . A 28 PRO HG2 . 34170 1 304 . 1 1 28 28 PRO HG3 H 1 2.030 0.020 . 2 . . . . A 28 PRO HG3 . 34170 1 305 . 1 1 28 28 PRO HD2 H 1 3.700 0.020 . 2 . . . . A 28 PRO HD2 . 34170 1 306 . 1 1 28 28 PRO HD3 H 1 3.476 0.020 . 2 . . . . A 28 PRO HD3 . 34170 1 307 . 1 1 28 28 PRO C C 13 175.669 0.300 . 1 . . . . A 28 PRO C . 34170 1 308 . 1 1 28 28 PRO CA C 13 63.449 0.300 . 1 . . . . A 28 PRO CA . 34170 1 309 . 1 1 28 28 PRO CB C 13 31.368 0.300 . 1 . . . . A 28 PRO CB . 34170 1 310 . 1 1 28 28 PRO CG C 13 28.927 0.300 . 1 . . . . A 28 PRO CG . 34170 1 311 . 1 1 28 28 PRO CD C 13 50.249 0.300 . 1 . . . . A 28 PRO CD . 34170 1 312 . 1 1 29 29 SER H H 1 8.281 0.020 . 1 . . . . A 29 SER H . 34170 1 313 . 1 1 29 29 SER HA H 1 4.222 0.020 . 1 . . . . A 29 SER HA . 34170 1 314 . 1 1 29 29 SER HB2 H 1 3.900 0.020 . 2 . . . . A 29 SER HB2 . 34170 1 315 . 1 1 29 29 SER HB3 H 1 3.795 0.020 . 2 . . . . A 29 SER HB3 . 34170 1 316 . 1 1 29 29 SER C C 13 174.708 0.300 . 1 . . . . A 29 SER C . 34170 1 317 . 1 1 29 29 SER CA C 13 58.395 0.300 . 1 . . . . A 29 SER CA . 34170 1 318 . 1 1 29 29 SER CB C 13 64.472 0.300 . 1 . . . . A 29 SER CB . 34170 1 319 . 1 1 29 29 SER N N 15 112.615 0.300 . 1 . . . . A 29 SER N . 34170 1 320 . 1 1 30 30 ALA H H 1 6.999 0.020 . 1 . . . . A 30 ALA H . 34170 1 321 . 1 1 30 30 ALA HA H 1 4.252 0.020 . 1 . . . . A 30 ALA HA . 34170 1 322 . 1 1 30 30 ALA HB1 H 1 1.457 0.020 . 1 . . . . A 30 ALA HB1 . 34170 1 323 . 1 1 30 30 ALA HB2 H 1 1.457 0.020 . 1 . . . . A 30 ALA HB2 . 34170 1 324 . 1 1 30 30 ALA HB3 H 1 1.457 0.020 . 1 . . . . A 30 ALA HB3 . 34170 1 325 . 1 1 30 30 ALA C C 13 177.638 0.300 . 1 . . . . A 30 ALA C . 34170 1 326 . 1 1 30 30 ALA CA C 13 52.108 0.300 . 1 . . . . A 30 ALA CA . 34170 1 327 . 1 1 30 30 ALA CB C 13 19.079 0.300 . 1 . . . . A 30 ALA CB . 34170 1 328 . 1 1 30 30 ALA N N 15 124.104 0.300 . 1 . . . . A 30 ALA N . 34170 1 329 . 1 1 31 31 ALA H H 1 8.619 0.020 . 1 . . . . A 31 ALA H . 34170 1 330 . 1 1 31 31 ALA HA H 1 3.863 0.020 . 1 . . . . A 31 ALA HA . 34170 1 331 . 1 1 31 31 ALA HB1 H 1 1.355 0.020 . 1 . . . . A 31 ALA HB1 . 34170 1 332 . 1 1 31 31 ALA HB2 H 1 1.355 0.020 . 1 . . . . A 31 ALA HB2 . 34170 1 333 . 1 1 31 31 ALA HB3 H 1 1.355 0.020 . 1 . . . . A 31 ALA HB3 . 34170 1 334 . 1 1 31 31 ALA C C 13 178.362 0.300 . 1 . . . . A 31 ALA C . 34170 1 335 . 1 1 31 31 ALA CA C 13 54.995 0.300 . 1 . . . . A 31 ALA CA . 34170 1 336 . 1 1 31 31 ALA CB C 13 18.305 0.300 . 1 . . . . A 31 ALA CB . 34170 1 337 . 1 1 31 31 ALA N N 15 122.864 0.300 . 1 . . . . A 31 ALA N . 34170 1 338 . 1 1 32 32 ASN H H 1 8.470 0.020 . 1 . . . . A 32 ASN H . 34170 1 339 . 1 1 32 32 ASN HA H 1 4.528 0.020 . 1 . . . . A 32 ASN HA . 34170 1 340 . 1 1 32 32 ASN HB2 H 1 2.894 0.020 . 2 . . . . A 32 ASN HB2 . 34170 1 341 . 1 1 32 32 ASN HB3 H 1 2.697 0.020 . 2 . . . . A 32 ASN HB3 . 34170 1 342 . 1 1 32 32 ASN HD21 H 1 7.535 0.020 . 1 . . . . A 32 ASN HD21 . 34170 1 343 . 1 1 32 32 ASN HD22 H 1 6.808 0.020 . 1 . . . . A 32 ASN HD22 . 34170 1 344 . 1 1 32 32 ASN C C 13 175.335 0.300 . 1 . . . . A 32 ASN C . 34170 1 345 . 1 1 32 32 ASN CA C 13 53.751 0.300 . 1 . . . . A 32 ASN CA . 34170 1 346 . 1 1 32 32 ASN CB C 13 37.606 0.300 . 1 . . . . A 32 ASN CB . 34170 1 347 . 1 1 32 32 ASN N N 15 110.399 0.300 . 1 . . . . A 32 ASN N . 34170 1 348 . 1 1 32 32 ASN ND2 N 15 112.784 0.300 . 1 . . . . A 32 ASN ND2 . 34170 1 349 . 1 1 33 33 THR H H 1 7.493 0.020 . 1 . . . . A 33 THR H . 34170 1 350 . 1 1 33 33 THR HA H 1 4.450 0.020 . 1 . . . . A 33 THR HA . 34170 1 351 . 1 1 33 33 THR HB H 1 4.202 0.020 . 1 . . . . A 33 THR HB . 34170 1 352 . 1 1 33 33 THR HG1 H 1 5.116 0.020 . 1 . . . . A 33 THR HG1 . 34170 1 353 . 1 1 33 33 THR HG21 H 1 0.827 0.020 . 1 . . . . A 33 THR HG21 . 34170 1 354 . 1 1 33 33 THR HG22 H 1 0.827 0.020 . 1 . . . . A 33 THR HG22 . 34170 1 355 . 1 1 33 33 THR HG23 H 1 0.827 0.020 . 1 . . . . A 33 THR HG23 . 34170 1 356 . 1 1 33 33 THR C C 13 173.675 0.300 . 1 . . . . A 33 THR C . 34170 1 357 . 1 1 33 33 THR CA C 13 60.936 0.300 . 1 . . . . A 33 THR CA . 34170 1 358 . 1 1 33 33 THR CB C 13 69.777 0.300 . 1 . . . . A 33 THR CB . 34170 1 359 . 1 1 33 33 THR CG2 C 13 22.315 0.300 . 1 . . . . A 33 THR CG2 . 34170 1 360 . 1 1 33 33 THR N N 15 107.268 0.300 . 1 . . . . A 33 THR N . 34170 1 361 . 1 1 34 34 LYS H H 1 7.116 0.020 . 1 . . . . A 34 LYS H . 34170 1 362 . 1 1 34 34 LYS HA H 1 4.578 0.020 . 1 . . . . A 34 LYS HA . 34170 1 363 . 1 1 34 34 LYS HB2 H 1 1.827 0.020 . 1 . . . . A 34 LYS HB2 . 34170 1 364 . 1 1 34 34 LYS HB3 H 1 1.827 0.020 . 1 . . . . A 34 LYS HB3 . 34170 1 365 . 1 1 34 34 LYS HG2 H 1 1.364 0.020 . 2 . . . . A 34 LYS HG2 . 34170 1 366 . 1 1 34 34 LYS HG3 H 1 0.906 0.020 . 2 . . . . A 34 LYS HG3 . 34170 1 367 . 1 1 34 34 LYS C C 13 174.928 0.300 . 1 . . . . A 34 LYS C . 34170 1 368 . 1 1 34 34 LYS CA C 13 55.038 0.300 . 1 . . . . A 34 LYS CA . 34170 1 369 . 1 1 34 34 LYS CB C 13 32.951 0.300 . 1 . . . . A 34 LYS CB . 34170 1 370 . 1 1 34 34 LYS CG C 13 22.799 0.300 . 1 . . . . A 34 LYS CG . 34170 1 371 . 1 1 34 34 LYS CD C 13 29.300 0.300 . 1 . . . . A 34 LYS CD . 34170 1 372 . 1 1 34 34 LYS CE C 13 41.961 0.300 . 1 . . . . A 34 LYS CE . 34170 1 373 . 1 1 34 34 LYS N N 15 119.063 0.300 . 1 . . . . A 34 LYS N . 34170 1 374 . 1 1 35 35 CYS H H 1 8.179 0.020 . 1 . . . . A 35 CYS H . 34170 1 375 . 1 1 35 35 CYS HA H 1 4.360 0.020 . 1 . . . . A 35 CYS HA . 34170 1 376 . 1 1 35 35 CYS HB2 H 1 2.885 0.020 . 2 . . . . A 35 CYS HB2 . 34170 1 377 . 1 1 35 35 CYS HB3 H 1 3.254 0.020 . 2 . . . . A 35 CYS HB3 . 34170 1 378 . 1 1 35 35 CYS C C 13 176.052 0.300 . 1 . . . . A 35 CYS C . 34170 1 379 . 1 1 35 35 CYS CA C 13 57.052 0.300 . 1 . . . . A 35 CYS CA . 34170 1 380 . 1 1 35 35 CYS CB C 13 39.919 0.300 . 1 . . . . A 35 CYS CB . 34170 1 381 . 1 1 35 35 CYS N N 15 115.872 0.300 . 1 . . . . A 35 CYS N . 34170 1 382 . 1 1 36 36 GLU H H 1 9.557 0.020 . 1 . . . . A 36 GLU H . 34170 1 383 . 1 1 36 36 GLU HA H 1 4.116 0.020 . 1 . . . . A 36 GLU HA . 34170 1 384 . 1 1 36 36 GLU HB2 H 1 1.939 0.020 . 1 . . . . A 36 GLU HB2 . 34170 1 385 . 1 1 36 36 GLU HB3 H 1 1.939 0.020 . 1 . . . . A 36 GLU HB3 . 34170 1 386 . 1 1 36 36 GLU HG2 H 1 2.358 0.020 . 2 . . . . A 36 GLU HG2 . 34170 1 387 . 1 1 36 36 GLU HG3 H 1 2.195 0.020 . 2 . . . . A 36 GLU HG3 . 34170 1 388 . 1 1 36 36 GLU C C 13 175.718 0.300 . 1 . . . . A 36 GLU C . 34170 1 389 . 1 1 36 36 GLU CA C 13 57.836 0.300 . 1 . . . . A 36 GLU CA . 34170 1 390 . 1 1 36 36 GLU CB C 13 31.436 0.300 . 1 . . . . A 36 GLU CB . 34170 1 391 . 1 1 36 36 GLU CG C 13 36.458 0.300 . 1 . . . . A 36 GLU CG . 34170 1 392 . 1 1 36 36 GLU N N 15 130.469 0.300 . 1 . . . . A 36 GLU N . 34170 1 393 . 1 1 37 37 LYS H H 1 6.946 0.020 . 1 . . . . A 37 LYS H . 34170 1 394 . 1 1 37 37 LYS HA H 1 4.218 0.020 . 1 . . . . A 37 LYS HA . 34170 1 395 . 1 1 37 37 LYS HB2 H 1 1.574 0.020 . 1 . . . . A 37 LYS HB2 . 34170 1 396 . 1 1 37 37 LYS HB3 H 1 1.574 0.020 . 1 . . . . A 37 LYS HB3 . 34170 1 397 . 1 1 37 37 LYS HG2 H 1 1.349 0.020 . 1 . . . . A 37 LYS HG2 . 34170 1 398 . 1 1 37 37 LYS HG3 H 1 1.349 0.020 . 1 . . . . A 37 LYS HG3 . 34170 1 399 . 1 1 37 37 LYS HD2 H 1 1.638 0.020 . 1 . . . . A 37 LYS HD2 . 34170 1 400 . 1 1 37 37 LYS HD3 H 1 1.638 0.020 . 1 . . . . A 37 LYS HD3 . 34170 1 401 . 1 1 37 37 LYS C C 13 173.101 0.300 . 1 . . . . A 37 LYS C . 34170 1 402 . 1 1 37 37 LYS CA C 13 55.249 0.300 . 1 . . . . A 37 LYS CA . 34170 1 403 . 1 1 37 37 LYS CB C 13 35.483 0.300 . 1 . . . . A 37 LYS CB . 34170 1 404 . 1 1 37 37 LYS CG C 13 24.526 0.300 . 1 . . . . A 37 LYS CG . 34170 1 405 . 1 1 37 37 LYS CD C 13 29.294 0.300 . 1 . . . . A 37 LYS CD . 34170 1 406 . 1 1 37 37 LYS CE C 13 42.099 0.300 . 1 . . . . A 37 LYS CE . 34170 1 407 . 1 1 37 37 LYS N N 15 117.809 0.300 . 1 . . . . A 37 LYS N . 34170 1 408 . 1 1 38 38 ASP H H 1 8.599 0.020 . 1 . . . . A 38 ASP H . 34170 1 409 . 1 1 38 38 ASP HA H 1 4.616 0.020 . 1 . . . . A 38 ASP HA . 34170 1 410 . 1 1 38 38 ASP HB2 H 1 2.682 0.020 . 2 . . . . A 38 ASP HB2 . 34170 1 411 . 1 1 38 38 ASP HB3 H 1 2.574 0.020 . 2 . . . . A 38 ASP HB3 . 34170 1 412 . 1 1 38 38 ASP C C 13 177.977 0.300 . 1 . . . . A 38 ASP C . 34170 1 413 . 1 1 38 38 ASP CA C 13 55.501 0.300 . 1 . . . . A 38 ASP CA . 34170 1 414 . 1 1 38 38 ASP CB C 13 40.315 0.300 . 1 . . . . A 38 ASP CB . 34170 1 415 . 1 1 38 38 ASP N N 15 125.156 0.300 . 1 . . . . A 38 ASP N . 34170 1 416 . 1 1 39 39 GLY H H 1 8.954 0.020 . 1 . . . . A 39 GLY H . 34170 1 417 . 1 1 39 39 GLY HA2 H 1 4.222 0.020 . 2 . . . . A 39 GLY HA2 . 34170 1 418 . 1 1 39 39 GLY HA3 H 1 3.402 0.020 . 2 . . . . A 39 GLY HA3 . 34170 1 419 . 1 1 39 39 GLY C C 13 173.966 0.300 . 1 . . . . A 39 GLY C . 34170 1 420 . 1 1 39 39 GLY CA C 13 44.695 0.300 . 1 . . . . A 39 GLY CA . 34170 1 421 . 1 1 39 39 GLY N N 15 111.805 0.300 . 1 . . . . A 39 GLY N . 34170 1 422 . 1 1 40 40 ASN H H 1 7.729 0.020 . 1 . . . . A 40 ASN H . 34170 1 423 . 1 1 40 40 ASN HA H 1 4.499 0.020 . 1 . . . . A 40 ASN HA . 34170 1 424 . 1 1 40 40 ASN HB2 H 1 3.309 0.020 . 2 . . . . A 40 ASN HB2 . 34170 1 425 . 1 1 40 40 ASN HB3 H 1 3.253 0.020 . 2 . . . . A 40 ASN HB3 . 34170 1 426 . 1 1 40 40 ASN HD21 H 1 7.206 0.020 . 1 . . . . A 40 ASN HD21 . 34170 1 427 . 1 1 40 40 ASN HD22 H 1 7.929 0.020 . 1 . . . . A 40 ASN HD22 . 34170 1 428 . 1 1 40 40 ASN C C 13 174.259 0.300 . 1 . . . . A 40 ASN C . 34170 1 429 . 1 1 40 40 ASN CA C 13 52.405 0.300 . 1 . . . . A 40 ASN CA . 34170 1 430 . 1 1 40 40 ASN CB C 13 38.043 0.300 . 1 . . . . A 40 ASN CB . 34170 1 431 . 1 1 40 40 ASN N N 15 121.861 0.300 . 1 . . . . A 40 ASN N . 34170 1 432 . 1 1 40 40 ASN ND2 N 15 109.431 0.300 . 1 . . . . A 40 ASN ND2 . 34170 1 433 . 1 1 41 41 LYS H H 1 8.328 0.020 . 1 . . . . A 41 LYS H . 34170 1 434 . 1 1 41 41 LYS HA H 1 4.269 0.020 . 1 . . . . A 41 LYS HA . 34170 1 435 . 1 1 41 41 LYS HB2 H 1 1.709 0.020 . 1 . . . . A 41 LYS HB2 . 34170 1 436 . 1 1 41 41 LYS HB3 H 1 1.709 0.020 . 1 . . . . A 41 LYS HB3 . 34170 1 437 . 1 1 41 41 LYS HG2 H 1 0.779 0.020 . 1 . . . . A 41 LYS HG2 . 34170 1 438 . 1 1 41 41 LYS HG3 H 1 0.779 0.020 . 1 . . . . A 41 LYS HG3 . 34170 1 439 . 1 1 41 41 LYS HD2 H 1 1.291 0.020 . 2 . . . . A 41 LYS HD2 . 34170 1 440 . 1 1 41 41 LYS HD3 H 1 0.953 0.020 . 2 . . . . A 41 LYS HD3 . 34170 1 441 . 1 1 41 41 LYS HE2 H 1 2.990 0.020 . 1 . . . . A 41 LYS HE2 . 34170 1 442 . 1 1 41 41 LYS HE3 H 1 2.990 0.020 . 1 . . . . A 41 LYS HE3 . 34170 1 443 . 1 1 41 41 LYS C C 13 174.861 0.300 . 1 . . . . A 41 LYS C . 34170 1 444 . 1 1 41 41 LYS CA C 13 57.171 0.300 . 1 . . . . A 41 LYS CA . 34170 1 445 . 1 1 41 41 LYS CB C 13 32.909 0.300 . 1 . . . . A 41 LYS CB . 34170 1 446 . 1 1 41 41 LYS CG C 13 24.757 0.300 . 1 . . . . A 41 LYS CG . 34170 1 447 . 1 1 41 41 LYS CD C 13 29.433 0.300 . 1 . . . . A 41 LYS CD . 34170 1 448 . 1 1 41 41 LYS CE C 13 41.274 0.300 . 1 . . . . A 41 LYS CE . 34170 1 449 . 1 1 41 41 LYS N N 15 119.997 0.300 . 1 . . . . A 41 LYS N . 34170 1 450 . 1 1 42 42 CYS H H 1 7.855 0.020 . 1 . . . . A 42 CYS H . 34170 1 451 . 1 1 42 42 CYS HA H 1 5.667 0.020 . 1 . . . . A 42 CYS HA . 34170 1 452 . 1 1 42 42 CYS HB2 H 1 3.458 0.020 . 2 . . . . A 42 CYS HB2 . 34170 1 453 . 1 1 42 42 CYS HB3 H 1 3.381 0.020 . 2 . . . . A 42 CYS HB3 . 34170 1 454 . 1 1 42 42 CYS C C 13 172.151 0.300 . 1 . . . . A 42 CYS C . 34170 1 455 . 1 1 42 42 CYS CA C 13 54.215 0.300 . 1 . . . . A 42 CYS CA . 34170 1 456 . 1 1 42 42 CYS CB C 13 52.636 0.300 . 1 . . . . A 42 CYS CB . 34170 1 457 . 1 1 42 42 CYS N N 15 115.810 0.300 . 1 . . . . A 42 CYS N . 34170 1 458 . 1 1 43 43 THR H H 1 9.279 0.020 . 1 . . . . A 43 THR H . 34170 1 459 . 1 1 43 43 THR HA H 1 5.452 0.020 . 1 . . . . A 43 THR HA . 34170 1 460 . 1 1 43 43 THR HB H 1 4.012 0.020 . 1 . . . . A 43 THR HB . 34170 1 461 . 1 1 43 43 THR C C 13 172.221 0.300 . 1 . . . . A 43 THR C . 34170 1 462 . 1 1 43 43 THR CA C 13 58.949 0.300 . 1 . . . . A 43 THR CA . 34170 1 463 . 1 1 43 43 THR CB C 13 73.137 0.300 . 1 . . . . A 43 THR CB . 34170 1 464 . 1 1 43 43 THR CG2 C 13 22.250 0.300 . 1 . . . . A 43 THR CG2 . 34170 1 465 . 1 1 43 43 THR N N 15 110.247 0.300 . 1 . . . . A 43 THR N . 34170 1 466 . 1 1 44 44 TYR H H 1 8.541 0.020 . 1 . . . . A 44 TYR H . 34170 1 467 . 1 1 44 44 TYR HA H 1 4.870 0.020 . 1 . . . . A 44 TYR HA . 34170 1 468 . 1 1 44 44 TYR HB2 H 1 2.032 0.020 . 2 . . . . A 44 TYR HB2 . 34170 1 469 . 1 1 44 44 TYR HB3 H 1 1.694 0.020 . 2 . . . . A 44 TYR HB3 . 34170 1 470 . 1 1 44 44 TYR HD1 H 1 6.422 0.020 . 1 . . . . A 44 TYR HD1 . 34170 1 471 . 1 1 44 44 TYR HD2 H 1 6.422 0.020 . 1 . . . . A 44 TYR HD2 . 34170 1 472 . 1 1 44 44 TYR HE1 H 1 6.356 0.020 . 1 . . . . A 44 TYR HE1 . 34170 1 473 . 1 1 44 44 TYR HE2 H 1 6.356 0.020 . 1 . . . . A 44 TYR HE2 . 34170 1 474 . 1 1 44 44 TYR C C 13 173.043 0.300 . 1 . . . . A 44 TYR C . 34170 1 475 . 1 1 44 44 TYR CA C 13 55.982 0.300 . 1 . . . . A 44 TYR CA . 34170 1 476 . 1 1 44 44 TYR CB C 13 41.255 0.300 . 1 . . . . A 44 TYR CB . 34170 1 477 . 1 1 44 44 TYR N N 15 120.492 0.300 . 1 . . . . A 44 TYR N . 34170 1 478 . 1 1 45 45 ASP H H 1 7.753 0.020 . 1 . . . . A 45 ASP H . 34170 1 479 . 1 1 45 45 ASP HA H 1 4.878 0.020 . 1 . . . . A 45 ASP HA . 34170 1 480 . 1 1 45 45 ASP HB2 H 1 3.122 0.020 . 2 . . . . A 45 ASP HB2 . 34170 1 481 . 1 1 45 45 ASP HB3 H 1 2.329 0.020 . 2 . . . . A 45 ASP HB3 . 34170 1 482 . 1 1 45 45 ASP C C 13 176.296 0.300 . 1 . . . . A 45 ASP C . 34170 1 483 . 1 1 45 45 ASP CA C 13 51.467 0.300 . 1 . . . . A 45 ASP CA . 34170 1 484 . 1 1 45 45 ASP CB C 13 41.854 0.300 . 1 . . . . A 45 ASP CB . 34170 1 485 . 1 1 45 45 ASP N N 15 127.733 0.300 . 1 . . . . A 45 ASP N . 34170 1 486 . 1 1 46 46 SER H H 1 8.714 0.020 . 1 . . . . A 46 SER H . 34170 1 487 . 1 1 46 46 SER HA H 1 3.864 0.020 . 1 . . . . A 46 SER HA . 34170 1 488 . 1 1 46 46 SER HB2 H 1 4.326 0.020 . 2 . . . . A 46 SER HB2 . 34170 1 489 . 1 1 46 46 SER HB3 H 1 3.908 0.020 . 2 . . . . A 46 SER HB3 . 34170 1 490 . 1 1 46 46 SER C C 13 175.157 0.300 . 1 . . . . A 46 SER C . 34170 1 491 . 1 1 46 46 SER CA C 13 59.831 0.300 . 1 . . . . A 46 SER CA . 34170 1 492 . 1 1 46 46 SER CB C 13 63.765 0.300 . 1 . . . . A 46 SER CB . 34170 1 493 . 1 1 46 46 SER N N 15 118.804 0.300 . 1 . . . . A 46 SER N . 34170 1 494 . 1 1 47 47 TYR H H 1 8.680 0.020 . 1 . . . . A 47 TYR H . 34170 1 495 . 1 1 47 47 TYR HA H 1 4.440 0.020 . 1 . . . . A 47 TYR HA . 34170 1 496 . 1 1 47 47 TYR HB2 H 1 3.020 0.020 . 2 . . . . A 47 TYR HB2 . 34170 1 497 . 1 1 47 47 TYR HB3 H 1 2.949 0.020 . 2 . . . . A 47 TYR HB3 . 34170 1 498 . 1 1 47 47 TYR HD1 H 1 7.020 0.020 . 1 . . . . A 47 TYR HD1 . 34170 1 499 . 1 1 47 47 TYR HD2 H 1 7.020 0.020 . 1 . . . . A 47 TYR HD2 . 34170 1 500 . 1 1 47 47 TYR HE1 H 1 7.340 0.020 . 1 . . . . A 47 TYR HE1 . 34170 1 501 . 1 1 47 47 TYR HE2 H 1 7.340 0.020 . 1 . . . . A 47 TYR HE2 . 34170 1 502 . 1 1 47 47 TYR C C 13 176.365 0.300 . 1 . . . . A 47 TYR C . 34170 1 503 . 1 1 47 47 TYR CA C 13 59.749 0.300 . 1 . . . . A 47 TYR CA . 34170 1 504 . 1 1 47 47 TYR CB C 13 38.538 0.300 . 1 . . . . A 47 TYR CB . 34170 1 505 . 1 1 47 47 TYR N N 15 123.360 0.300 . 1 . . . . A 47 TYR N . 34170 1 506 . 1 1 48 48 ASN H H 1 7.374 0.020 . 1 . . . . A 48 ASN H . 34170 1 507 . 1 1 48 48 ASN HA H 1 4.437 0.020 . 1 . . . . A 48 ASN HA . 34170 1 508 . 1 1 48 48 ASN HB2 H 1 2.716 0.020 . 2 . . . . A 48 ASN HB2 . 34170 1 509 . 1 1 48 48 ASN HB3 H 1 2.513 0.020 . 2 . . . . A 48 ASN HB3 . 34170 1 510 . 1 1 48 48 ASN HD21 H 1 7.695 0.020 . 1 . . . . A 48 ASN HD21 . 34170 1 511 . 1 1 48 48 ASN HD22 H 1 6.807 0.020 . 1 . . . . A 48 ASN HD22 . 34170 1 512 . 1 1 48 48 ASN C C 13 174.944 0.300 . 1 . . . . A 48 ASN C . 34170 1 513 . 1 1 48 48 ASN CA C 13 51.769 0.300 . 1 . . . . A 48 ASN CA . 34170 1 514 . 1 1 48 48 ASN CB C 13 38.667 0.300 . 1 . . . . A 48 ASN CB . 34170 1 515 . 1 1 48 48 ASN N N 15 113.922 0.300 . 1 . . . . A 48 ASN N . 34170 1 516 . 1 1 48 48 ASN ND2 N 15 111.045 0.300 . 1 . . . . A 48 ASN ND2 . 34170 1 517 . 1 1 49 49 ARG H H 1 7.964 0.020 . 1 . . . . A 49 ARG H . 34170 1 518 . 1 1 49 49 ARG HA H 1 3.619 0.020 . 1 . . . . A 49 ARG HA . 34170 1 519 . 1 1 49 49 ARG HB2 H 1 2.042 0.020 . 2 . . . . A 49 ARG HB2 . 34170 1 520 . 1 1 49 49 ARG HB3 H 1 1.956 0.020 . 2 . . . . A 49 ARG HB3 . 34170 1 521 . 1 1 49 49 ARG HG2 H 1 1.506 0.020 . 2 . . . . A 49 ARG HG2 . 34170 1 522 . 1 1 49 49 ARG HG3 H 1 1.377 0.020 . 2 . . . . A 49 ARG HG3 . 34170 1 523 . 1 1 49 49 ARG HD2 H 1 3.140 0.020 . 1 . . . . A 49 ARG HD2 . 34170 1 524 . 1 1 49 49 ARG HD3 H 1 3.140 0.020 . 1 . . . . A 49 ARG HD3 . 34170 1 525 . 1 1 49 49 ARG C C 13 174.819 0.300 . 1 . . . . A 49 ARG C . 34170 1 526 . 1 1 49 49 ARG CA C 13 57.055 0.300 . 1 . . . . A 49 ARG CA . 34170 1 527 . 1 1 49 49 ARG CB C 13 26.404 0.300 . 1 . . . . A 49 ARG CB . 34170 1 528 . 1 1 49 49 ARG CG C 13 27.494 0.300 . 1 . . . . A 49 ARG CG . 34170 1 529 . 1 1 49 49 ARG CD C 13 43.582 0.300 . 1 . . . . A 49 ARG CD . 34170 1 530 . 1 1 49 49 ARG N N 15 115.701 0.300 . 1 . . . . A 49 ARG N . 34170 1 531 . 1 1 50 50 LYS H H 1 7.481 0.020 . 1 . . . . A 50 LYS H . 34170 1 532 . 1 1 50 50 LYS HA H 1 4.326 0.020 . 1 . . . . A 50 LYS HA . 34170 1 533 . 1 1 50 50 LYS HB2 H 1 1.561 0.020 . 1 . . . . A 50 LYS HB2 . 34170 1 534 . 1 1 50 50 LYS HB3 H 1 1.561 0.020 . 1 . . . . A 50 LYS HB3 . 34170 1 535 . 1 1 50 50 LYS HG2 H 1 1.206 0.020 . 1 . . . . A 50 LYS HG2 . 34170 1 536 . 1 1 50 50 LYS HG3 H 1 1.206 0.020 . 1 . . . . A 50 LYS HG3 . 34170 1 537 . 1 1 50 50 LYS HE2 H 1 2.882 0.020 . 1 . . . . A 50 LYS HE2 . 34170 1 538 . 1 1 50 50 LYS HE3 H 1 2.882 0.020 . 1 . . . . A 50 LYS HE3 . 34170 1 539 . 1 1 50 50 LYS C C 13 175.769 0.300 . 1 . . . . A 50 LYS C . 34170 1 540 . 1 1 50 50 LYS CA C 13 56.062 0.300 . 1 . . . . A 50 LYS CA . 34170 1 541 . 1 1 50 50 LYS CB C 13 34.380 0.300 . 1 . . . . A 50 LYS CB . 34170 1 542 . 1 1 50 50 LYS CG C 13 25.035 0.300 . 1 . . . . A 50 LYS CG . 34170 1 543 . 1 1 50 50 LYS CD C 13 29.135 0.300 . 1 . . . . A 50 LYS CD . 34170 1 544 . 1 1 50 50 LYS CE C 13 42.063 0.300 . 1 . . . . A 50 LYS CE . 34170 1 545 . 1 1 50 50 LYS N N 15 118.409 0.300 . 1 . . . . A 50 LYS N . 34170 1 546 . 1 1 51 51 VAL H H 1 8.565 0.020 . 1 . . . . A 51 VAL H . 34170 1 547 . 1 1 51 51 VAL HA H 1 5.020 0.020 . 1 . . . . A 51 VAL HA . 34170 1 548 . 1 1 51 51 VAL HB H 1 1.995 0.020 . 1 . . . . A 51 VAL HB . 34170 1 549 . 1 1 51 51 VAL HG11 H 1 1.057 0.020 . 2 . . . . A 51 VAL HG11 . 34170 1 550 . 1 1 51 51 VAL HG12 H 1 1.057 0.020 . 2 . . . . A 51 VAL HG12 . 34170 1 551 . 1 1 51 51 VAL HG13 H 1 1.057 0.020 . 2 . . . . A 51 VAL HG13 . 34170 1 552 . 1 1 51 51 VAL HG21 H 1 1.026 0.020 . 2 . . . . A 51 VAL HG21 . 34170 1 553 . 1 1 51 51 VAL HG22 H 1 1.026 0.020 . 2 . . . . A 51 VAL HG22 . 34170 1 554 . 1 1 51 51 VAL HG23 H 1 1.026 0.020 . 2 . . . . A 51 VAL HG23 . 34170 1 555 . 1 1 51 51 VAL C C 13 174.535 0.300 . 1 . . . . A 51 VAL C . 34170 1 556 . 1 1 51 51 VAL CA C 13 60.012 0.300 . 1 . . . . A 51 VAL CA . 34170 1 557 . 1 1 51 51 VAL CB C 13 34.468 0.300 . 1 . . . . A 51 VAL CB . 34170 1 558 . 1 1 51 51 VAL CG1 C 13 23.245 0.300 . 1 . . . . A 51 VAL CG1 . 34170 1 559 . 1 1 51 51 VAL CG2 C 13 22.172 0.300 . 1 . . . . A 51 VAL CG2 . 34170 1 560 . 1 1 51 51 VAL N N 15 127.022 0.300 . 1 . . . . A 51 VAL N . 34170 1 561 . 1 1 52 52 LYS H H 1 8.782 0.020 . 1 . . . . A 52 LYS H . 34170 1 562 . 1 1 52 52 LYS HA H 1 4.548 0.020 . 1 . . . . A 52 LYS HA . 34170 1 563 . 1 1 52 52 LYS HB2 H 1 1.854 0.020 . 2 . . . . A 52 LYS HB2 . 34170 1 564 . 1 1 52 52 LYS HB3 H 1 1.404 0.020 . 2 . . . . A 52 LYS HB3 . 34170 1 565 . 1 1 52 52 LYS HG2 H 1 1.266 0.020 . 2 . . . . A 52 LYS HG2 . 34170 1 566 . 1 1 52 52 LYS HG3 H 1 0.516 0.020 . 2 . . . . A 52 LYS HG3 . 34170 1 567 . 1 1 52 52 LYS HE2 H 1 2.984 0.020 . 1 . . . . A 52 LYS HE2 . 34170 1 568 . 1 1 52 52 LYS HE3 H 1 2.984 0.020 . 1 . . . . A 52 LYS HE3 . 34170 1 569 . 1 1 52 52 LYS C C 13 175.830 0.300 . 1 . . . . A 52 LYS C . 34170 1 570 . 1 1 52 52 LYS CA C 13 55.656 0.300 . 1 . . . . A 52 LYS CA . 34170 1 571 . 1 1 52 52 LYS CB C 13 35.356 0.300 . 1 . . . . A 52 LYS CB . 34170 1 572 . 1 1 52 52 LYS CG C 13 24.483 0.300 . 1 . . . . A 52 LYS CG . 34170 1 573 . 1 1 52 52 LYS CD C 13 29.290 0.300 . 1 . . . . A 52 LYS CD . 34170 1 574 . 1 1 52 52 LYS CE C 13 42.009 0.300 . 1 . . . . A 52 LYS CE . 34170 1 575 . 1 1 52 52 LYS N N 15 127.738 0.300 . 1 . . . . A 52 LYS N . 34170 1 576 . 1 1 53 53 CYS H H 1 10.012 0.020 . 1 . . . . A 53 CYS H . 34170 1 577 . 1 1 53 53 CYS HA H 1 5.061 0.020 . 1 . . . . A 53 CYS HA . 34170 1 578 . 1 1 53 53 CYS HB2 H 1 3.469 0.020 . 2 . . . . A 53 CYS HB2 . 34170 1 579 . 1 1 53 53 CYS HB3 H 1 3.269 0.020 . 2 . . . . A 53 CYS HB3 . 34170 1 580 . 1 1 53 53 CYS C C 13 170.863 0.300 . 1 . . . . A 53 CYS C . 34170 1 581 . 1 1 53 53 CYS CA C 13 53.384 0.300 . 1 . . . . A 53 CYS CA . 34170 1 582 . 1 1 53 53 CYS CB C 13 43.854 0.300 . 1 . . . . A 53 CYS CB . 34170 1 583 . 1 1 53 53 CYS N N 15 121.930 0.300 . 1 . . . . A 53 CYS N . 34170 1 584 . 1 1 54 54 ASP H H 1 7.676 0.020 . 1 . . . . A 54 ASP H . 34170 1 585 . 1 1 54 54 ASP HA H 1 4.724 0.020 . 1 . . . . A 54 ASP HA . 34170 1 586 . 1 1 54 54 ASP HB2 H 1 2.567 0.020 . 2 . . . . A 54 ASP HB2 . 34170 1 587 . 1 1 54 54 ASP HB3 H 1 2.332 0.020 . 2 . . . . A 54 ASP HB3 . 34170 1 588 . 1 1 54 54 ASP C C 13 174.587 0.300 . 1 . . . . A 54 ASP C . 34170 1 589 . 1 1 54 54 ASP CA C 13 53.659 0.300 . 1 . . . . A 54 ASP CA . 34170 1 590 . 1 1 54 54 ASP CB C 13 42.635 0.300 . 1 . . . . A 54 ASP CB . 34170 1 591 . 1 1 54 54 ASP N N 15 119.570 0.300 . 1 . . . . A 54 ASP N . 34170 1 592 . 1 1 55 55 PHE H H 1 8.524 0.020 . 1 . . . . A 55 PHE H . 34170 1 593 . 1 1 55 55 PHE HA H 1 4.346 0.020 . 1 . . . . A 55 PHE HA . 34170 1 594 . 1 1 55 55 PHE HB2 H 1 3.200 0.020 . 2 . . . . A 55 PHE HB2 . 34170 1 595 . 1 1 55 55 PHE HB3 H 1 2.713 0.020 . 2 . . . . A 55 PHE HB3 . 34170 1 596 . 1 1 55 55 PHE HD1 H 1 7.213 0.020 . 1 . . . . A 55 PHE HD1 . 34170 1 597 . 1 1 55 55 PHE HD2 H 1 7.213 0.020 . 1 . . . . A 55 PHE HD2 . 34170 1 598 . 1 1 55 55 PHE C C 13 175.910 0.300 . 1 . . . . A 55 PHE C . 34170 1 599 . 1 1 55 55 PHE CA C 13 58.396 0.300 . 1 . . . . A 55 PHE CA . 34170 1 600 . 1 1 55 55 PHE CB C 13 39.450 0.300 . 1 . . . . A 55 PHE CB . 34170 1 601 . 1 1 55 55 PHE N N 15 121.511 0.300 . 1 . . . . A 55 PHE N . 34170 1 602 . 1 1 56 56 ARG H H 1 8.403 0.020 . 1 . . . . A 56 ARG H . 34170 1 603 . 1 1 56 56 ARG HA H 1 4.292 0.020 . 1 . . . . A 56 ARG HA . 34170 1 604 . 1 1 56 56 ARG HB2 H 1 1.756 0.020 . 1 . . . . A 56 ARG HB2 . 34170 1 605 . 1 1 56 56 ARG HB3 H 1 1.756 0.020 . 1 . . . . A 56 ARG HB3 . 34170 1 606 . 1 1 56 56 ARG HG2 H 1 1.528 0.020 . 1 . . . . A 56 ARG HG2 . 34170 1 607 . 1 1 56 56 ARG HG3 H 1 1.528 0.020 . 1 . . . . A 56 ARG HG3 . 34170 1 608 . 1 1 56 56 ARG HD2 H 1 3.133 0.020 . 1 . . . . A 56 ARG HD2 . 34170 1 609 . 1 1 56 56 ARG HD3 H 1 3.133 0.020 . 1 . . . . A 56 ARG HD3 . 34170 1 610 . 1 1 56 56 ARG C C 13 175.488 0.300 . 1 . . . . A 56 ARG C . 34170 1 611 . 1 1 56 56 ARG CA C 13 56.427 0.300 . 1 . . . . A 56 ARG CA . 34170 1 612 . 1 1 56 56 ARG CB C 13 30.832 0.300 . 1 . . . . A 56 ARG CB . 34170 1 613 . 1 1 56 56 ARG CG C 13 27.050 0.300 . 1 . . . . A 56 ARG CG . 34170 1 614 . 1 1 56 56 ARG CD C 13 43.176 0.300 . 1 . . . . A 56 ARG CD . 34170 1 615 . 1 1 56 56 ARG N N 15 121.041 0.300 . 1 . . . . A 56 ARG N . 34170 1 616 . 1 1 57 57 HIS H H 1 8.076 0.020 . 1 . . . . A 57 HIS H . 34170 1 617 . 1 1 57 57 HIS HA H 1 4.394 0.020 . 1 . . . . A 57 HIS HA . 34170 1 618 . 1 1 57 57 HIS HB2 H 1 3.194 0.020 . 2 . . . . A 57 HIS HB2 . 34170 1 619 . 1 1 57 57 HIS HB3 H 1 3.025 0.020 . 2 . . . . A 57 HIS HB3 . 34170 1 620 . 1 1 57 57 HIS HD2 H 1 7.117 0.020 . 1 . . . . A 57 HIS HD2 . 34170 1 621 . 1 1 57 57 HIS C C 13 179.033 0.300 . 1 . . . . A 57 HIS C . 34170 1 622 . 1 1 57 57 HIS CA C 13 57.255 0.300 . 1 . . . . A 57 HIS CA . 34170 1 623 . 1 1 57 57 HIS CB C 13 30.210 0.300 . 1 . . . . A 57 HIS CB . 34170 1 624 . 1 1 57 57 HIS N N 15 123.766 0.300 . 1 . . . . A 57 HIS N . 34170 1 stop_ save_