data_25848 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25848 _Entry.Title ; Chemical shift assignments and structure calculation of spider toxin pi-hexatoxin-Hi1a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-10-13 _Entry.Accession_date 2015-10-13 _Entry.Last_release_date 2016-10-13 _Entry.Original_release_date 2016-10-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _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 Yanni Chin . K.-Y. . . 25848 2 Sandy Pineda . S. . . 25848 3 Mehdi Mobli . . . . 25848 4 Glenn King . F. . . 25848 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' . 25848 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Inhibitor cystine knot' . 25848 'Spider toxin' . 25848 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25848 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 299 25848 '15N chemical shifts' 75 25848 '1H chemical shifts' 502 25848 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-10-13 . original BMRB . 25848 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N8F 'BMRB Entry Tracking System' 25848 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25848 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Single-gene recruitment underlies venom complexity in the Australian Funnel-web spider Hadronyche infensa ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nature Commun.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Sandy Pineda . S. . . 25848 1 2 Yanni Chin . K.-Y. . . 25848 1 3 Sebastian Senff . . . . 25848 1 4 Mehdi Mobli . . . . 25848 1 5 Pierre Escoubas . . . . 25848 1 6 Graham Nicholson . . . . 25848 1 7 Quentin Kass . . . . 25848 1 8 Bryan Fry . G. . . 25848 1 9 John Mattick . S. . . 25848 1 10 Glenn King . F. . . 25848 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25848 _Assembly.ID 1 _Assembly.Name 'spider toxin pi-hexatoxin-Hi1a' _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 hi1a 1 $hi1a A . yes native no no . . . 25848 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 25848 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . 25848 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . 25848 1 4 disulfide single . 1 . 1 CYS 41 41 SG . 1 . 1 CYS 56 56 SG . . . . . . . . . . 25848 1 5 disulfide single . 1 . 1 CYS 48 48 SG . 1 . 1 CYS 61 61 SG . . . . . . . . . . 25848 1 6 disulfide single . 1 . 1 CYS 55 55 SG . 1 . 1 CYS 72 72 SG . . . . . . . . . . 25848 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hi1a _Entity.Sf_category entity _Entity.Sf_framecode hi1a _Entity.Entry_ID 25848 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hi1a _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 ; SNECIRKWLSCVDRKNDCCE GLECYKRRHSFEVCVPIPGF CLVKWKQCDGRERDCCAGLE CWKRSGNKSSVCAPIT ; _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 76 _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 8750.226 _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 . SER . 25848 1 2 . ASN . 25848 1 3 . GLU . 25848 1 4 . CYS . 25848 1 5 . ILE . 25848 1 6 . ARG . 25848 1 7 . LYS . 25848 1 8 . TRP . 25848 1 9 . LEU . 25848 1 10 . SER . 25848 1 11 . CYS . 25848 1 12 . VAL . 25848 1 13 . ASP . 25848 1 14 . ARG . 25848 1 15 . LYS . 25848 1 16 . ASN . 25848 1 17 . ASP . 25848 1 18 . CYS . 25848 1 19 . CYS . 25848 1 20 . GLU . 25848 1 21 . GLY . 25848 1 22 . LEU . 25848 1 23 . GLU . 25848 1 24 . CYS . 25848 1 25 . TYR . 25848 1 26 . LYS . 25848 1 27 . ARG . 25848 1 28 . ARG . 25848 1 29 . HIS . 25848 1 30 . SER . 25848 1 31 . PHE . 25848 1 32 . GLU . 25848 1 33 . VAL . 25848 1 34 . CYS . 25848 1 35 . VAL . 25848 1 36 . PRO . 25848 1 37 . ILE . 25848 1 38 . PRO . 25848 1 39 . GLY . 25848 1 40 . PHE . 25848 1 41 . CYS . 25848 1 42 . LEU . 25848 1 43 . VAL . 25848 1 44 . LYS . 25848 1 45 . TRP . 25848 1 46 . LYS . 25848 1 47 . GLN . 25848 1 48 . CYS . 25848 1 49 . ASP . 25848 1 50 . GLY . 25848 1 51 . ARG . 25848 1 52 . GLU . 25848 1 53 . ARG . 25848 1 54 . ASP . 25848 1 55 . CYS . 25848 1 56 . CYS . 25848 1 57 . ALA . 25848 1 58 . GLY . 25848 1 59 . LEU . 25848 1 60 . GLU . 25848 1 61 . CYS . 25848 1 62 . TRP . 25848 1 63 . LYS . 25848 1 64 . ARG . 25848 1 65 . SER . 25848 1 66 . GLY . 25848 1 67 . ASN . 25848 1 68 . LYS . 25848 1 69 . SER . 25848 1 70 . SER . 25848 1 71 . VAL . 25848 1 72 . CYS . 25848 1 73 . ALA . 25848 1 74 . PRO . 25848 1 75 . ILE . 25848 1 76 . THR . 25848 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 . SER 1 1 25848 1 . ASN 2 2 25848 1 . GLU 3 3 25848 1 . CYS 4 4 25848 1 . ILE 5 5 25848 1 . ARG 6 6 25848 1 . LYS 7 7 25848 1 . TRP 8 8 25848 1 . LEU 9 9 25848 1 . SER 10 10 25848 1 . CYS 11 11 25848 1 . VAL 12 12 25848 1 . ASP 13 13 25848 1 . ARG 14 14 25848 1 . LYS 15 15 25848 1 . ASN 16 16 25848 1 . ASP 17 17 25848 1 . CYS 18 18 25848 1 . CYS 19 19 25848 1 . GLU 20 20 25848 1 . GLY 21 21 25848 1 . LEU 22 22 25848 1 . GLU 23 23 25848 1 . CYS 24 24 25848 1 . TYR 25 25 25848 1 . LYS 26 26 25848 1 . ARG 27 27 25848 1 . ARG 28 28 25848 1 . HIS 29 29 25848 1 . SER 30 30 25848 1 . PHE 31 31 25848 1 . GLU 32 32 25848 1 . VAL 33 33 25848 1 . CYS 34 34 25848 1 . VAL 35 35 25848 1 . PRO 36 36 25848 1 . ILE 37 37 25848 1 . PRO 38 38 25848 1 . GLY 39 39 25848 1 . PHE 40 40 25848 1 . CYS 41 41 25848 1 . LEU 42 42 25848 1 . VAL 43 43 25848 1 . LYS 44 44 25848 1 . TRP 45 45 25848 1 . LYS 46 46 25848 1 . GLN 47 47 25848 1 . CYS 48 48 25848 1 . ASP 49 49 25848 1 . GLY 50 50 25848 1 . ARG 51 51 25848 1 . GLU 52 52 25848 1 . ARG 53 53 25848 1 . ASP 54 54 25848 1 . CYS 55 55 25848 1 . CYS 56 56 25848 1 . ALA 57 57 25848 1 . GLY 58 58 25848 1 . LEU 59 59 25848 1 . GLU 60 60 25848 1 . CYS 61 61 25848 1 . TRP 62 62 25848 1 . LYS 63 63 25848 1 . ARG 64 64 25848 1 . SER 65 65 25848 1 . GLY 66 66 25848 1 . ASN 67 67 25848 1 . LYS 68 68 25848 1 . SER 69 69 25848 1 . SER 70 70 25848 1 . VAL 71 71 25848 1 . CYS 72 72 25848 1 . ALA 73 73 25848 1 . PRO 74 74 25848 1 . ILE 75 75 25848 1 . THR 76 76 25848 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 25848 _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 $hi1a . 153481 organism . 'Hadronyche infensa' spiders . . Eukaryota Metazoa Hadronyche infensa . . . . . . . . . . . . . 25848 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 25848 _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 $hi1a . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . 'pLICC vector' . . . 25848 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25848 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 hi1a '[U-99% 13C; U-99% 15N]' . . 1 $hi1a . . 300 . . uM . . . . 25848 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25848 1 3 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 25848 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 25848 1 5 MES 'natural abundance' . . . . . . 20 . . mM . . . . 25848 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25848 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25848 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 25848 1 pressure 1 . atm 25848 1 temperature 298 . K 25848 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25848 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25848 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25848 1 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25848 _Software.ID 2 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25848 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Dihedral angle prediction' 25848 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25848 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25848 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25848 3 'peak picking' 25848 3 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25848 _Software.ID 4 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25848 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25848 4 'peak picking' 25848 4 stop_ save_ save_Rowland_NMR_Toolkit _Software.Sf_category software _Software.Sf_framecode Rowland_NMR_Toolkit _Software.Entry_ID 25848 _Software.ID 5 _Software.Name Rowland_NMR_Toolkit _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Hoch JC' . . 25848 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25848 5 'processing NUS data' 25848 5 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25848 _Software.ID 6 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25848 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25848 6 'structure calculation' 25848 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 25848 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II+' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 25848 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance II+' . 900 . . . 25848 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 25848 _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 . . . . . . . . . . . . . . . . 25848 1 2 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25848 1 3 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25848 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25848 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25848 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25848 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25848 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25848 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 25848 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . 25848 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25848 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 25848 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 25848 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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' . . . 25848 1 2 '3D 1H-13C NOESY aliphatic' . . . 25848 1 3 '3D 1H-13C NOESY aromatic' . . . 25848 1 4 '3D HNCO' . . . 25848 1 5 '3D HNCACB' . . . 25848 1 6 '3D CBCA(CO)NH' . . . 25848 1 7 '3D HBHA(CO)NH' . . . 25848 1 8 '3D 1H-15N NOESY' . . . 25848 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.145 0.02 . 1 . . . A 1 SER HA . 25848 1 2 . 1 1 1 1 SER HB2 H 1 3.965 0.02 . 2 . . . A 1 SER HB2 . 25848 1 3 . 1 1 1 1 SER HB3 H 1 3.965 0.02 . 2 . . . A 1 SER HB3 . 25848 1 4 . 1 1 1 1 SER C C 13 170.743 0.3 . 1 . . . A 1 SER C . 25848 1 5 . 1 1 1 1 SER CA C 13 57.396 0.3 . 1 . . . A 1 SER CA . 25848 1 6 . 1 1 1 1 SER CB C 13 62.993 0.3 . 1 . . . A 1 SER CB . 25848 1 7 . 1 1 2 2 ASN HA H 1 4.711 0.02 . 1 . . . A 2 ASN HA . 25848 1 8 . 1 1 2 2 ASN HB2 H 1 2.843 0.02 . 2 . . . A 2 ASN HB2 . 25848 1 9 . 1 1 2 2 ASN HB3 H 1 2.692 0.02 . 2 . . . A 2 ASN HB3 . 25848 1 10 . 1 1 2 2 ASN HD21 H 1 7.594 0.02 . 2 . . . A 2 ASN HD21 . 25848 1 11 . 1 1 2 2 ASN HD22 H 1 6.910 0.02 . 2 . . . A 2 ASN HD22 . 25848 1 12 . 1 1 2 2 ASN C C 13 174.785 0.3 . 1 . . . A 2 ASN C . 25848 1 13 . 1 1 2 2 ASN CB C 13 38.820 0.3 . 1 . . . A 2 ASN CB . 25848 1 14 . 1 1 2 2 ASN ND2 N 15 112.907 0.2 . 1 . . . A 2 ASN ND2 . 25848 1 15 . 1 1 3 3 GLU H H 1 8.470 0.02 . 1 . . . A 3 GLU H . 25848 1 16 . 1 1 3 3 GLU HA H 1 4.348 0.02 . 1 . . . A 3 GLU HA . 25848 1 17 . 1 1 3 3 GLU HB2 H 1 2.083 0.02 . 2 . . . A 3 GLU HB2 . 25848 1 18 . 1 1 3 3 GLU HB3 H 1 1.916 0.02 . 2 . . . A 3 GLU HB3 . 25848 1 19 . 1 1 3 3 GLU HG2 H 1 2.292 0.02 . 2 . . . A 3 GLU HG2 . 25848 1 20 . 1 1 3 3 GLU HG3 H 1 2.292 0.02 . 2 . . . A 3 GLU HG3 . 25848 1 21 . 1 1 3 3 GLU C C 13 176.060 0.3 . 1 . . . A 3 GLU C . 25848 1 22 . 1 1 3 3 GLU CA C 13 56.267 0.3 . 1 . . . A 3 GLU CA . 25848 1 23 . 1 1 3 3 GLU CB C 13 30.187 0.3 . 1 . . . A 3 GLU CB . 25848 1 24 . 1 1 3 3 GLU CG C 13 35.961 0.3 . 1 . . . A 3 GLU CG . 25848 1 25 . 1 1 3 3 GLU N N 15 121.744 0.2 . 1 . . . A 3 GLU N . 25848 1 26 . 1 1 4 4 CYS H H 1 8.317 0.02 . 1 . . . A 4 CYS H . 25848 1 27 . 1 1 4 4 CYS HA H 1 4.797 0.02 . 1 . . . A 4 CYS HA . 25848 1 28 . 1 1 4 4 CYS HB2 H 1 3.023 0.02 . 2 . . . A 4 CYS HB2 . 25848 1 29 . 1 1 4 4 CYS HB3 H 1 3.151 0.02 . 2 . . . A 4 CYS HB3 . 25848 1 30 . 1 1 4 4 CYS C C 13 173.263 0.3 . 1 . . . A 4 CYS C . 25848 1 31 . 1 1 4 4 CYS CB C 13 42.301 0.3 . 1 . . . A 4 CYS CB . 25848 1 32 . 1 1 4 4 CYS N N 15 119.765 0.2 . 1 . . . A 4 CYS N . 25848 1 33 . 1 1 5 5 ILE H H 1 8.912 0.02 . 1 . . . A 5 ILE H . 25848 1 34 . 1 1 5 5 ILE HA H 1 3.888 0.02 . 1 . . . A 5 ILE HA . 25848 1 35 . 1 1 5 5 ILE HB H 1 1.680 0.02 . 1 . . . A 5 ILE HB . 25848 1 36 . 1 1 5 5 ILE HG12 H 1 1.532 0.02 . 2 . . . A 5 ILE HG12 . 25848 1 37 . 1 1 5 5 ILE HG13 H 1 0.872 0.02 . 2 . . . A 5 ILE HG13 . 25848 1 38 . 1 1 5 5 ILE HG21 H 1 0.979 0.02 . 1 . . . A 5 ILE HG21 . 25848 1 39 . 1 1 5 5 ILE HG22 H 1 0.979 0.02 . 1 . . . A 5 ILE HG22 . 25848 1 40 . 1 1 5 5 ILE HG23 H 1 0.979 0.02 . 1 . . . A 5 ILE HG23 . 25848 1 41 . 1 1 5 5 ILE HD11 H 1 0.885 0.02 . 1 . . . A 5 ILE HD11 . 25848 1 42 . 1 1 5 5 ILE HD12 H 1 0.885 0.02 . 1 . . . A 5 ILE HD12 . 25848 1 43 . 1 1 5 5 ILE HD13 H 1 0.885 0.02 . 1 . . . A 5 ILE HD13 . 25848 1 44 . 1 1 5 5 ILE C C 13 173.890 0.3 . 1 . . . A 5 ILE C . 25848 1 45 . 1 1 5 5 ILE CA C 13 62.516 0.3 . 1 . . . A 5 ILE CA . 25848 1 46 . 1 1 5 5 ILE CB C 13 39.280 0.3 . 1 . . . A 5 ILE CB . 25848 1 47 . 1 1 5 5 ILE CG1 C 13 27.231 0.3 . 1 . . . A 5 ILE CG1 . 25848 1 48 . 1 1 5 5 ILE CG2 C 13 20.705 0.3 . 1 . . . A 5 ILE CG2 . 25848 1 49 . 1 1 5 5 ILE CD1 C 13 14.806 0.3 . 1 . . . A 5 ILE CD1 . 25848 1 50 . 1 1 5 5 ILE N N 15 122.940 0.2 . 1 . . . A 5 ILE N . 25848 1 51 . 1 1 6 6 ARG H H 1 7.528 0.02 . 1 . . . A 6 ARG H . 25848 1 52 . 1 1 6 6 ARG HA H 1 3.862 0.02 . 1 . . . A 6 ARG HA . 25848 1 53 . 1 1 6 6 ARG HB2 H 1 1.987 0.02 . 2 . . . A 6 ARG HB2 . 25848 1 54 . 1 1 6 6 ARG HB3 H 1 1.663 0.02 . 2 . . . A 6 ARG HB3 . 25848 1 55 . 1 1 6 6 ARG HG2 H 1 1.799 0.02 . 2 . . . A 6 ARG HG2 . 25848 1 56 . 1 1 6 6 ARG HG3 H 1 1.669 0.02 . 2 . . . A 6 ARG HG3 . 25848 1 57 . 1 1 6 6 ARG HD2 H 1 3.205 0.02 . 2 . . . A 6 ARG HD2 . 25848 1 58 . 1 1 6 6 ARG HD3 H 1 3.205 0.02 . 2 . . . A 6 ARG HD3 . 25848 1 59 . 1 1 6 6 ARG C C 13 174.259 0.3 . 1 . . . A 6 ARG C . 25848 1 60 . 1 1 6 6 ARG CA C 13 56.018 0.3 . 1 . . . A 6 ARG CA . 25848 1 61 . 1 1 6 6 ARG CB C 13 31.777 0.3 . 1 . . . A 6 ARG CB . 25848 1 62 . 1 1 6 6 ARG CG C 13 28.695 0.3 . 1 . . . A 6 ARG CG . 25848 1 63 . 1 1 6 6 ARG CD C 13 43.510 0.3 . 1 . . . A 6 ARG CD . 25848 1 64 . 1 1 6 6 ARG N N 15 125.981 0.2 . 1 . . . A 6 ARG N . 25848 1 65 . 1 1 7 7 LYS H H 1 7.558 0.02 . 1 . . . A 7 LYS H . 25848 1 66 . 1 1 7 7 LYS HA H 1 3.286 0.02 . 1 . . . A 7 LYS HA . 25848 1 67 . 1 1 7 7 LYS HB2 H 1 1.268 0.02 . 2 . . . A 7 LYS HB2 . 25848 1 68 . 1 1 7 7 LYS HB3 H 1 1.137 0.02 . 2 . . . A 7 LYS HB3 . 25848 1 69 . 1 1 7 7 LYS HG2 H 1 0.625 0.02 . 2 . . . A 7 LYS HG2 . 25848 1 70 . 1 1 7 7 LYS HG3 H 1 0.298 0.02 . 2 . . . A 7 LYS HG3 . 25848 1 71 . 1 1 7 7 LYS HD2 H 1 1.304 0.02 . 2 . . . A 7 LYS HD2 . 25848 1 72 . 1 1 7 7 LYS HD3 H 1 1.304 0.02 . 2 . . . A 7 LYS HD3 . 25848 1 73 . 1 1 7 7 LYS HE2 H 1 2.570 0.02 . 2 . . . A 7 LYS HE2 . 25848 1 74 . 1 1 7 7 LYS HE3 H 1 2.570 0.02 . 2 . . . A 7 LYS HE3 . 25848 1 75 . 1 1 7 7 LYS C C 13 175.417 0.3 . 1 . . . A 7 LYS C . 25848 1 76 . 1 1 7 7 LYS CA C 13 58.323 0.3 . 1 . . . A 7 LYS CA . 25848 1 77 . 1 1 7 7 LYS CB C 13 32.671 0.3 . 1 . . . A 7 LYS CB . 25848 1 78 . 1 1 7 7 LYS CG C 13 23.202 0.3 . 1 . . . A 7 LYS CG . 25848 1 79 . 1 1 7 7 LYS CD C 13 29.631 0.3 . 1 . . . A 7 LYS CD . 25848 1 80 . 1 1 7 7 LYS CE C 13 41.235 0.3 . 1 . . . A 7 LYS CE . 25848 1 81 . 1 1 7 7 LYS N N 15 116.267 0.2 . 1 . . . A 7 LYS N . 25848 1 82 . 1 1 8 8 TRP H H 1 9.357 0.02 . 1 . . . A 8 TRP H . 25848 1 83 . 1 1 8 8 TRP HA H 1 4.260 0.02 . 1 . . . A 8 TRP HA . 25848 1 84 . 1 1 8 8 TRP HB2 H 1 3.698 0.02 . 2 . . . A 8 TRP HB2 . 25848 1 85 . 1 1 8 8 TRP HB3 H 1 3.527 0.02 . 2 . . . A 8 TRP HB3 . 25848 1 86 . 1 1 8 8 TRP HD1 H 1 7.130 0.02 . 1 . . . A 8 TRP HD1 . 25848 1 87 . 1 1 8 8 TRP HE1 H 1 10.243 0.02 . 1 . . . A 8 TRP HE1 . 25848 1 88 . 1 1 8 8 TRP HE3 H 1 7.521 0.02 . 1 . . . A 8 TRP HE3 . 25848 1 89 . 1 1 8 8 TRP HZ2 H 1 7.535 0.02 . 1 . . . A 8 TRP HZ2 . 25848 1 90 . 1 1 8 8 TRP HZ3 H 1 7.096 0.02 . 1 . . . A 8 TRP HZ3 . 25848 1 91 . 1 1 8 8 TRP HH2 H 1 7.242 0.02 . 1 . . . A 8 TRP HH2 . 25848 1 92 . 1 1 8 8 TRP C C 13 175.069 0.3 . 1 . . . A 8 TRP C . 25848 1 93 . 1 1 8 8 TRP CA C 13 58.008 0.3 . 1 . . . A 8 TRP CA . 25848 1 94 . 1 1 8 8 TRP CB C 13 27.687 0.3 . 1 . . . A 8 TRP CB . 25848 1 95 . 1 1 8 8 TRP CD1 C 13 127.221 0.3 . 1 . . . A 8 TRP CD1 . 25848 1 96 . 1 1 8 8 TRP CE3 C 13 121.483 0.3 . 1 . . . A 8 TRP CE3 . 25848 1 97 . 1 1 8 8 TRP CZ3 C 13 121.545 0.3 . 1 . . . A 8 TRP CZ3 . 25848 1 98 . 1 1 8 8 TRP CH2 C 13 124.820 0.3 . 1 . . . A 8 TRP CH2 . 25848 1 99 . 1 1 8 8 TRP N N 15 115.300 0.2 . 1 . . . A 8 TRP N . 25848 1 100 . 1 1 8 8 TRP NE1 N 15 127.904 0.2 . 1 . . . A 8 TRP NE1 . 25848 1 101 . 1 1 9 9 LEU H H 1 7.701 0.02 . 1 . . . A 9 LEU H . 25848 1 102 . 1 1 9 9 LEU HA H 1 4.697 0.02 . 1 . . . A 9 LEU HA . 25848 1 103 . 1 1 9 9 LEU HB2 H 1 1.984 0.02 . 2 . . . A 9 LEU HB2 . 25848 1 104 . 1 1 9 9 LEU HB3 H 1 1.473 0.02 . 2 . . . A 9 LEU HB3 . 25848 1 105 . 1 1 9 9 LEU HG H 1 1.553 0.02 . 1 . . . A 9 LEU HG . 25848 1 106 . 1 1 9 9 LEU HD11 H 1 0.900 0.02 . 2 . . . A 9 LEU HD11 . 25848 1 107 . 1 1 9 9 LEU HD12 H 1 0.900 0.02 . 2 . . . A 9 LEU HD12 . 25848 1 108 . 1 1 9 9 LEU HD13 H 1 0.900 0.02 . 2 . . . A 9 LEU HD13 . 25848 1 109 . 1 1 9 9 LEU HD21 H 1 0.918 0.02 . 2 . . . A 9 LEU HD21 . 25848 1 110 . 1 1 9 9 LEU HD22 H 1 0.918 0.02 . 2 . . . A 9 LEU HD22 . 25848 1 111 . 1 1 9 9 LEU HD23 H 1 0.918 0.02 . 2 . . . A 9 LEU HD23 . 25848 1 112 . 1 1 9 9 LEU C C 13 176.636 0.3 . 1 . . . A 9 LEU C . 25848 1 113 . 1 1 9 9 LEU CB C 13 42.248 0.3 . 1 . . . A 9 LEU CB . 25848 1 114 . 1 1 9 9 LEU CG C 13 27.244 0.3 . 1 . . . A 9 LEU CG . 25848 1 115 . 1 1 9 9 LEU CD1 C 13 22.678 0.3 . 2 . . . A 9 LEU CD1 . 25848 1 116 . 1 1 9 9 LEU CD2 C 13 26.010 0.3 . 2 . . . A 9 LEU CD2 . 25848 1 117 . 1 1 9 9 LEU N N 15 120.240 0.2 . 1 . . . A 9 LEU N . 25848 1 118 . 1 1 10 10 SER H H 1 8.148 0.02 . 1 . . . A 10 SER H . 25848 1 119 . 1 1 10 10 SER HA H 1 4.704 0.02 . 1 . . . A 10 SER HA . 25848 1 120 . 1 1 10 10 SER HB2 H 1 3.744 0.02 . 2 . . . A 10 SER HB2 . 25848 1 121 . 1 1 10 10 SER HB3 H 1 3.990 0.02 . 2 . . . A 10 SER HB3 . 25848 1 122 . 1 1 10 10 SER CB C 13 64.064 0.3 . 1 . . . A 10 SER CB . 25848 1 123 . 1 1 10 10 SER N N 15 110.077 0.2 . 1 . . . A 10 SER N . 25848 1 124 . 1 1 11 11 CYS H H 1 8.580 0.02 . 1 . . . A 11 CYS H . 25848 1 125 . 1 1 11 11 CYS HA H 1 4.870 0.02 . 1 . . . A 11 CYS HA . 25848 1 126 . 1 1 11 11 CYS HB2 H 1 3.442 0.02 . 2 . . . A 11 CYS HB2 . 25848 1 127 . 1 1 11 11 CYS HB3 H 1 3.209 0.02 . 2 . . . A 11 CYS HB3 . 25848 1 128 . 1 1 11 11 CYS CB C 13 44.031 0.3 . 1 . . . A 11 CYS CB . 25848 1 129 . 1 1 11 11 CYS N N 15 121.141 0.2 . 1 . . . A 11 CYS N . 25848 1 130 . 1 1 12 12 VAL H H 1 7.776 0.02 . 1 . . . A 12 VAL H . 25848 1 131 . 1 1 12 12 VAL HA H 1 3.565 0.02 . 1 . . . A 12 VAL HA . 25848 1 132 . 1 1 12 12 VAL HB H 1 1.774 0.02 . 1 . . . A 12 VAL HB . 25848 1 133 . 1 1 12 12 VAL HG11 H 1 1.205 0.02 . 2 . . . A 12 VAL HG11 . 25848 1 134 . 1 1 12 12 VAL HG12 H 1 1.205 0.02 . 2 . . . A 12 VAL HG12 . 25848 1 135 . 1 1 12 12 VAL HG13 H 1 1.205 0.02 . 2 . . . A 12 VAL HG13 . 25848 1 136 . 1 1 12 12 VAL HG21 H 1 0.879 0.02 . 2 . . . A 12 VAL HG21 . 25848 1 137 . 1 1 12 12 VAL HG22 H 1 0.879 0.02 . 2 . . . A 12 VAL HG22 . 25848 1 138 . 1 1 12 12 VAL HG23 H 1 0.879 0.02 . 2 . . . A 12 VAL HG23 . 25848 1 139 . 1 1 12 12 VAL CA C 13 65.197 0.3 . 1 . . . A 12 VAL CA . 25848 1 140 . 1 1 12 12 VAL CG1 C 13 22.637 0.3 . 2 . . . A 12 VAL CG1 . 25848 1 141 . 1 1 12 12 VAL CG2 C 13 20.471 0.3 . 2 . . . A 12 VAL CG2 . 25848 1 142 . 1 1 14 14 ARG HG2 H 1 1.628 0.02 . 2 . . . A 14 ARG HG2 . 25848 1 143 . 1 1 14 14 ARG HG3 H 1 1.484 0.02 . 2 . . . A 14 ARG HG3 . 25848 1 144 . 1 1 14 14 ARG HD2 H 1 3.211 0.02 . 2 . . . A 14 ARG HD2 . 25848 1 145 . 1 1 14 14 ARG HD3 H 1 3.058 0.02 . 2 . . . A 14 ARG HD3 . 25848 1 146 . 1 1 14 14 ARG HE H 1 7.935 0.02 . 1 . . . A 14 ARG HE . 25848 1 147 . 1 1 14 14 ARG CG C 13 26.732 0.3 . 1 . . . A 14 ARG CG . 25848 1 148 . 1 1 14 14 ARG CD C 13 44.008 0.3 . 1 . . . A 14 ARG CD . 25848 1 149 . 1 1 14 14 ARG NE N 15 85.457 0.2 . 1 . . . A 14 ARG NE . 25848 1 150 . 1 1 15 15 LYS H H 1 7.936 0.02 . 1 . . . A 15 LYS H . 25848 1 151 . 1 1 15 15 LYS HA H 1 4.359 0.02 . 1 . . . A 15 LYS HA . 25848 1 152 . 1 1 15 15 LYS HB2 H 1 1.797 0.02 . 2 . . . A 15 LYS HB2 . 25848 1 153 . 1 1 15 15 LYS HB3 H 1 1.797 0.02 . 2 . . . A 15 LYS HB3 . 25848 1 154 . 1 1 15 15 LYS HG2 H 1 1.499 0.02 . 2 . . . A 15 LYS HG2 . 25848 1 155 . 1 1 15 15 LYS HG3 H 1 1.367 0.02 . 2 . . . A 15 LYS HG3 . 25848 1 156 . 1 1 15 15 LYS HD2 H 1 1.681 0.02 . 2 . . . A 15 LYS HD2 . 25848 1 157 . 1 1 15 15 LYS HD3 H 1 1.681 0.02 . 2 . . . A 15 LYS HD3 . 25848 1 158 . 1 1 15 15 LYS HE2 H 1 3.004 0.02 . 2 . . . A 15 LYS HE2 . 25848 1 159 . 1 1 15 15 LYS HE3 H 1 3.004 0.02 . 2 . . . A 15 LYS HE3 . 25848 1 160 . 1 1 15 15 LYS C C 13 177.505 0.3 . 1 . . . A 15 LYS C . 25848 1 161 . 1 1 15 15 LYS CA C 13 59.442 0.3 . 1 . . . A 15 LYS CA . 25848 1 162 . 1 1 15 15 LYS CB C 13 32.571 0.3 . 1 . . . A 15 LYS CB . 25848 1 163 . 1 1 15 15 LYS CG C 13 24.441 0.3 . 1 . . . A 15 LYS CG . 25848 1 164 . 1 1 15 15 LYS CD C 13 29.433 0.3 . 1 . . . A 15 LYS CD . 25848 1 165 . 1 1 15 15 LYS CE C 13 42.098 0.3 . 1 . . . A 15 LYS CE . 25848 1 166 . 1 1 15 15 LYS N N 15 117.195 0.2 . 1 . . . A 15 LYS N . 25848 1 167 . 1 1 16 16 ASN H H 1 8.644 0.02 . 1 . . . A 16 ASN H . 25848 1 168 . 1 1 16 16 ASN HA H 1 5.075 0.02 . 1 . . . A 16 ASN HA . 25848 1 169 . 1 1 16 16 ASN HB2 H 1 3.048 0.02 . 2 . . . A 16 ASN HB2 . 25848 1 170 . 1 1 16 16 ASN HB3 H 1 2.642 0.02 . 2 . . . A 16 ASN HB3 . 25848 1 171 . 1 1 16 16 ASN HD21 H 1 7.617 0.02 . 2 . . . A 16 ASN HD21 . 25848 1 172 . 1 1 16 16 ASN HD22 H 1 6.908 0.02 . 2 . . . A 16 ASN HD22 . 25848 1 173 . 1 1 16 16 ASN C C 13 176.707 0.3 . 1 . . . A 16 ASN C . 25848 1 174 . 1 1 16 16 ASN CA C 13 53.010 0.3 . 1 . . . A 16 ASN CA . 25848 1 175 . 1 1 16 16 ASN CB C 13 39.169 0.3 . 1 . . . A 16 ASN CB . 25848 1 176 . 1 1 16 16 ASN N N 15 115.005 0.2 . 1 . . . A 16 ASN N . 25848 1 177 . 1 1 16 16 ASN ND2 N 15 113.443 0.2 . 1 . . . A 16 ASN ND2 . 25848 1 178 . 1 1 17 17 ASP H H 1 7.592 0.02 . 1 . . . A 17 ASP H . 25848 1 179 . 1 1 17 17 ASP HA H 1 4.863 0.02 . 1 . . . A 17 ASP HA . 25848 1 180 . 1 1 17 17 ASP HB2 H 1 3.189 0.02 . 2 . . . A 17 ASP HB2 . 25848 1 181 . 1 1 17 17 ASP HB3 H 1 2.680 0.02 . 2 . . . A 17 ASP HB3 . 25848 1 182 . 1 1 17 17 ASP C C 13 176.756 0.3 . 1 . . . A 17 ASP C . 25848 1 183 . 1 1 17 17 ASP CB C 13 41.010 0.3 . 1 . . . A 17 ASP CB . 25848 1 184 . 1 1 17 17 ASP N N 15 118.040 0.2 . 1 . . . A 17 ASP N . 25848 1 185 . 1 1 18 18 CYS H H 1 8.729 0.02 . 1 . . . A 18 CYS H . 25848 1 186 . 1 1 18 18 CYS HA H 1 4.900 0.02 . 1 . . . A 18 CYS HA . 25848 1 187 . 1 1 18 18 CYS HB2 H 1 2.897 0.02 . 2 . . . A 18 CYS HB2 . 25848 1 188 . 1 1 18 18 CYS HB3 H 1 2.760 0.02 . 2 . . . A 18 CYS HB3 . 25848 1 189 . 1 1 18 18 CYS C C 13 176.186 0.3 . 1 . . . A 18 CYS C . 25848 1 190 . 1 1 18 18 CYS CB C 13 38.887 0.3 . 1 . . . A 18 CYS CB . 25848 1 191 . 1 1 18 18 CYS N N 15 119.499 0.2 . 1 . . . A 18 CYS N . 25848 1 192 . 1 1 19 19 CYS H H 1 9.086 0.02 . 1 . . . A 19 CYS H . 25848 1 193 . 1 1 19 19 CYS HA H 1 4.415 0.02 . 1 . . . A 19 CYS HA . 25848 1 194 . 1 1 19 19 CYS HB2 H 1 2.427 0.02 . 2 . . . A 19 CYS HB2 . 25848 1 195 . 1 1 19 19 CYS HB3 H 1 3.344 0.02 . 2 . . . A 19 CYS HB3 . 25848 1 196 . 1 1 19 19 CYS C C 13 171.719 0.3 . 1 . . . A 19 CYS C . 25848 1 197 . 1 1 19 19 CYS CA C 13 54.569 0.3 . 1 . . . A 19 CYS CA . 25848 1 198 . 1 1 19 19 CYS CB C 13 40.917 0.3 . 1 . . . A 19 CYS CB . 25848 1 199 . 1 1 19 19 CYS N N 15 120.655 0.2 . 1 . . . A 19 CYS N . 25848 1 200 . 1 1 20 20 GLU H H 1 8.155 0.02 . 1 . . . A 20 GLU H . 25848 1 201 . 1 1 20 20 GLU HA H 1 3.931 0.02 . 1 . . . A 20 GLU HA . 25848 1 202 . 1 1 20 20 GLU HB2 H 1 2.003 0.02 . 2 . . . A 20 GLU HB2 . 25848 1 203 . 1 1 20 20 GLU HB3 H 1 1.852 0.02 . 2 . . . A 20 GLU HB3 . 25848 1 204 . 1 1 20 20 GLU HG2 H 1 2.269 0.02 . 2 . . . A 20 GLU HG2 . 25848 1 205 . 1 1 20 20 GLU HG3 H 1 2.167 0.02 . 2 . . . A 20 GLU HG3 . 25848 1 206 . 1 1 20 20 GLU C C 13 176.509 0.3 . 1 . . . A 20 GLU C . 25848 1 207 . 1 1 20 20 GLU CA C 13 57.820 0.3 . 1 . . . A 20 GLU CA . 25848 1 208 . 1 1 20 20 GLU CB C 13 29.903 0.3 . 1 . . . A 20 GLU CB . 25848 1 209 . 1 1 20 20 GLU CG C 13 35.971 0.3 . 1 . . . A 20 GLU CG . 25848 1 210 . 1 1 20 20 GLU N N 15 118.445 0.2 . 1 . . . A 20 GLU N . 25848 1 211 . 1 1 21 21 GLY H H 1 8.719 0.02 . 1 . . . A 21 GLY H . 25848 1 212 . 1 1 21 21 GLY HA2 H 1 2.035 0.02 . 2 . . . A 21 GLY HA2 . 25848 1 213 . 1 1 21 21 GLY HA3 H 1 3.076 0.02 . 2 . . . A 21 GLY HA3 . 25848 1 214 . 1 1 21 21 GLY C C 13 172.614 0.3 . 1 . . . A 21 GLY C . 25848 1 215 . 1 1 21 21 GLY CA C 13 43.531 0.3 . 1 . . . A 21 GLY CA . 25848 1 216 . 1 1 21 21 GLY N N 15 113.662 0.2 . 1 . . . A 21 GLY N . 25848 1 217 . 1 1 22 22 LEU H H 1 7.641 0.02 . 1 . . . A 22 LEU H . 25848 1 218 . 1 1 22 22 LEU HA H 1 5.081 0.02 . 1 . . . A 22 LEU HA . 25848 1 219 . 1 1 22 22 LEU HB2 H 1 0.861 0.02 . 2 . . . A 22 LEU HB2 . 25848 1 220 . 1 1 22 22 LEU HB3 H 1 2.013 0.02 . 2 . . . A 22 LEU HB3 . 25848 1 221 . 1 1 22 22 LEU HG H 1 1.079 0.02 . 1 . . . A 22 LEU HG . 25848 1 222 . 1 1 22 22 LEU HD11 H 1 0.619 0.02 . 2 . . . A 22 LEU HD11 . 25848 1 223 . 1 1 22 22 LEU HD12 H 1 0.619 0.02 . 2 . . . A 22 LEU HD12 . 25848 1 224 . 1 1 22 22 LEU HD13 H 1 0.619 0.02 . 2 . . . A 22 LEU HD13 . 25848 1 225 . 1 1 22 22 LEU HD21 H 1 0.340 0.02 . 2 . . . A 22 LEU HD21 . 25848 1 226 . 1 1 22 22 LEU HD22 H 1 0.340 0.02 . 2 . . . A 22 LEU HD22 . 25848 1 227 . 1 1 22 22 LEU HD23 H 1 0.340 0.02 . 2 . . . A 22 LEU HD23 . 25848 1 228 . 1 1 22 22 LEU C C 13 174.927 0.3 . 1 . . . A 22 LEU C . 25848 1 229 . 1 1 22 22 LEU CA C 13 52.450 0.3 . 1 . . . A 22 LEU CA . 25848 1 230 . 1 1 22 22 LEU CB C 13 44.511 0.3 . 1 . . . A 22 LEU CB . 25848 1 231 . 1 1 22 22 LEU CG C 13 26.429 0.3 . 1 . . . A 22 LEU CG . 25848 1 232 . 1 1 22 22 LEU CD1 C 13 26.481 0.3 . 2 . . . A 22 LEU CD1 . 25848 1 233 . 1 1 22 22 LEU CD2 C 13 22.992 0.3 . 2 . . . A 22 LEU CD2 . 25848 1 234 . 1 1 22 22 LEU N N 15 120.372 0.2 . 1 . . . A 22 LEU N . 25848 1 235 . 1 1 23 23 GLU H H 1 9.299 0.02 . 1 . . . A 23 GLU H . 25848 1 236 . 1 1 23 23 GLU HA H 1 4.708 0.02 . 1 . . . A 23 GLU HA . 25848 1 237 . 1 1 23 23 GLU HB2 H 1 1.952 0.02 . 2 . . . A 23 GLU HB2 . 25848 1 238 . 1 1 23 23 GLU HB3 H 1 1.812 0.02 . 2 . . . A 23 GLU HB3 . 25848 1 239 . 1 1 23 23 GLU HG2 H 1 2.122 0.02 . 2 . . . A 23 GLU HG2 . 25848 1 240 . 1 1 23 23 GLU HG3 H 1 2.057 0.02 . 2 . . . A 23 GLU HG3 . 25848 1 241 . 1 1 23 23 GLU C C 13 173.821 0.3 . 1 . . . A 23 GLU C . 25848 1 242 . 1 1 23 23 GLU CA C 13 53.332 0.3 . 1 . . . A 23 GLU CA . 25848 1 243 . 1 1 23 23 GLU CB C 13 32.486 0.3 . 1 . . . A 23 GLU CB . 25848 1 244 . 1 1 23 23 GLU CG C 13 33.869 0.3 . 1 . . . A 23 GLU CG . 25848 1 245 . 1 1 23 23 GLU N N 15 117.193 0.2 . 1 . . . A 23 GLU N . 25848 1 246 . 1 1 24 24 CYS H H 1 8.953 0.02 . 1 . . . A 24 CYS H . 25848 1 247 . 1 1 24 24 CYS HA H 1 4.801 0.02 . 1 . . . A 24 CYS HA . 25848 1 248 . 1 1 24 24 CYS HB2 H 1 3.247 0.02 . 2 . . . A 24 CYS HB2 . 25848 1 249 . 1 1 24 24 CYS HB3 H 1 3.075 0.02 . 2 . . . A 24 CYS HB3 . 25848 1 250 . 1 1 24 24 CYS CB C 13 40.295 0.3 . 1 . . . A 24 CYS CB . 25848 1 251 . 1 1 24 24 CYS N N 15 123.260 0.2 . 1 . . . A 24 CYS N . 25848 1 252 . 1 1 25 25 TYR H H 1 9.338 0.02 . 1 . . . A 25 TYR H . 25848 1 253 . 1 1 25 25 TYR HA H 1 4.813 0.02 . 1 . . . A 25 TYR HA . 25848 1 254 . 1 1 25 25 TYR HB2 H 1 3.084 0.02 . 2 . . . A 25 TYR HB2 . 25848 1 255 . 1 1 25 25 TYR HB3 H 1 2.885 0.02 . 2 . . . A 25 TYR HB3 . 25848 1 256 . 1 1 25 25 TYR HD1 H 1 7.003 0.02 . 3 . . . A 25 TYR HD1 . 25848 1 257 . 1 1 25 25 TYR HD2 H 1 7.003 0.02 . 3 . . . A 25 TYR HD2 . 25848 1 258 . 1 1 25 25 TYR HE1 H 1 6.813 0.02 . 3 . . . A 25 TYR HE1 . 25848 1 259 . 1 1 25 25 TYR HE2 H 1 6.813 0.02 . 3 . . . A 25 TYR HE2 . 25848 1 260 . 1 1 25 25 TYR C C 13 173.768 0.3 . 1 . . . A 25 TYR C . 25848 1 261 . 1 1 25 25 TYR CB C 13 43.346 0.3 . 1 . . . A 25 TYR CB . 25848 1 262 . 1 1 25 25 TYR CD1 C 13 133.176 0.3 . 1 . . . A 25 TYR CD1 . 25848 1 263 . 1 1 25 25 TYR CD2 C 13 133.176 0.3 . 1 . . . A 25 TYR CD2 . 25848 1 264 . 1 1 25 25 TYR CE1 C 13 118.229 0.3 . 1 . . . A 25 TYR CE1 . 25848 1 265 . 1 1 25 25 TYR CE2 C 13 118.229 0.3 . 1 . . . A 25 TYR CE2 . 25848 1 266 . 1 1 25 25 TYR N N 15 134.523 0.2 . 1 . . . A 25 TYR N . 25848 1 267 . 1 1 26 26 LYS H H 1 8.176 0.02 . 1 . . . A 26 LYS H . 25848 1 268 . 1 1 26 26 LYS HA H 1 4.096 0.02 . 1 . . . A 26 LYS HA . 25848 1 269 . 1 1 26 26 LYS HB2 H 1 1.681 0.02 . 2 . . . A 26 LYS HB2 . 25848 1 270 . 1 1 26 26 LYS HB3 H 1 1.478 0.02 . 2 . . . A 26 LYS HB3 . 25848 1 271 . 1 1 26 26 LYS HG2 H 1 1.175 0.02 . 2 . . . A 26 LYS HG2 . 25848 1 272 . 1 1 26 26 LYS HG3 H 1 1.175 0.02 . 2 . . . A 26 LYS HG3 . 25848 1 273 . 1 1 26 26 LYS HD2 H 1 1.572 0.02 . 2 . . . A 26 LYS HD2 . 25848 1 274 . 1 1 26 26 LYS HD3 H 1 1.572 0.02 . 2 . . . A 26 LYS HD3 . 25848 1 275 . 1 1 26 26 LYS HE2 H 1 2.934 0.02 . 2 . . . A 26 LYS HE2 . 25848 1 276 . 1 1 26 26 LYS HE3 H 1 2.934 0.02 . 2 . . . A 26 LYS HE3 . 25848 1 277 . 1 1 26 26 LYS C C 13 174.360 0.3 . 1 . . . A 26 LYS C . 25848 1 278 . 1 1 26 26 LYS CA C 13 55.938 0.3 . 1 . . . A 26 LYS CA . 25848 1 279 . 1 1 26 26 LYS CB C 13 32.667 0.3 . 1 . . . A 26 LYS CB . 25848 1 280 . 1 1 26 26 LYS CG C 13 24.938 0.3 . 1 . . . A 26 LYS CG . 25848 1 281 . 1 1 26 26 LYS CD C 13 29.312 0.3 . 1 . . . A 26 LYS CD . 25848 1 282 . 1 1 26 26 LYS CE C 13 42.251 0.3 . 1 . . . A 26 LYS CE . 25848 1 283 . 1 1 26 26 LYS N N 15 127.496 0.2 . 1 . . . A 26 LYS N . 25848 1 284 . 1 1 27 27 ARG H H 1 7.493 0.02 . 1 . . . A 27 ARG H . 25848 1 285 . 1 1 27 27 ARG HA H 1 4.225 0.02 . 1 . . . A 27 ARG HA . 25848 1 286 . 1 1 27 27 ARG HB2 H 1 1.606 0.02 . 2 . . . A 27 ARG HB2 . 25848 1 287 . 1 1 27 27 ARG HB3 H 1 1.606 0.02 . 2 . . . A 27 ARG HB3 . 25848 1 288 . 1 1 27 27 ARG HG2 H 1 1.743 0.02 . 2 . . . A 27 ARG HG2 . 25848 1 289 . 1 1 27 27 ARG HG3 H 1 1.743 0.02 . 2 . . . A 27 ARG HG3 . 25848 1 290 . 1 1 27 27 ARG HD2 H 1 3.173 0.02 . 2 . . . A 27 ARG HD2 . 25848 1 291 . 1 1 27 27 ARG HD3 H 1 3.173 0.02 . 2 . . . A 27 ARG HD3 . 25848 1 292 . 1 1 27 27 ARG C C 13 174.385 0.3 . 1 . . . A 27 ARG C . 25848 1 293 . 1 1 27 27 ARG CA C 13 55.989 0.3 . 1 . . . A 27 ARG CA . 25848 1 294 . 1 1 27 27 ARG CB C 13 32.009 0.3 . 1 . . . A 27 ARG CB . 25848 1 295 . 1 1 27 27 ARG CG C 13 27.322 0.3 . 1 . . . A 27 ARG CG . 25848 1 296 . 1 1 27 27 ARG N N 15 125.899 0.2 . 1 . . . A 27 ARG N . 25848 1 297 . 1 1 28 28 ARG H H 1 8.519 0.02 . 1 . . . A 28 ARG H . 25848 1 298 . 1 1 28 28 ARG HA H 1 3.912 0.02 . 1 . . . A 28 ARG HA . 25848 1 299 . 1 1 28 28 ARG HB2 H 1 1.706 0.02 . 2 . . . A 28 ARG HB2 . 25848 1 300 . 1 1 28 28 ARG HB3 H 1 1.618 0.02 . 2 . . . A 28 ARG HB3 . 25848 1 301 . 1 1 28 28 ARG HG2 H 1 1.487 0.02 . 2 . . . A 28 ARG HG2 . 25848 1 302 . 1 1 28 28 ARG HG3 H 1 1.487 0.02 . 2 . . . A 28 ARG HG3 . 25848 1 303 . 1 1 28 28 ARG HD2 H 1 3.105 0.02 . 2 . . . A 28 ARG HD2 . 25848 1 304 . 1 1 28 28 ARG HD3 H 1 3.105 0.02 . 2 . . . A 28 ARG HD3 . 25848 1 305 . 1 1 28 28 ARG C C 13 176.613 0.3 . 1 . . . A 28 ARG C . 25848 1 306 . 1 1 28 28 ARG CA C 13 57.614 0.3 . 1 . . . A 28 ARG CA . 25848 1 307 . 1 1 28 28 ARG CB C 13 29.675 0.3 . 1 . . . A 28 ARG CB . 25848 1 308 . 1 1 28 28 ARG CG C 13 27.157 0.3 . 1 . . . A 28 ARG CG . 25848 1 309 . 1 1 28 28 ARG CD C 13 43.202 0.3 . 1 . . . A 28 ARG CD . 25848 1 310 . 1 1 28 28 ARG N N 15 121.214 0.2 . 1 . . . A 28 ARG N . 25848 1 311 . 1 1 29 29 HIS H H 1 8.771 0.02 . 1 . . . A 29 HIS H . 25848 1 312 . 1 1 29 29 HIS HA H 1 4.480 0.02 . 1 . . . A 29 HIS HA . 25848 1 313 . 1 1 29 29 HIS HB2 H 1 3.384 0.02 . 2 . . . A 29 HIS HB2 . 25848 1 314 . 1 1 29 29 HIS HB3 H 1 3.234 0.02 . 2 . . . A 29 HIS HB3 . 25848 1 315 . 1 1 29 29 HIS HD2 H 1 7.207 0.02 . 1 . . . A 29 HIS HD2 . 25848 1 316 . 1 1 29 29 HIS HE1 H 1 8.484 0.02 . 1 . . . A 29 HIS HE1 . 25848 1 317 . 1 1 29 29 HIS C C 13 174.166 0.3 . 1 . . . A 29 HIS C . 25848 1 318 . 1 1 29 29 HIS CA C 13 56.020 0.3 . 1 . . . A 29 HIS CA . 25848 1 319 . 1 1 29 29 HIS CB C 13 28.134 0.3 . 1 . . . A 29 HIS CB . 25848 1 320 . 1 1 29 29 HIS CD2 C 13 119.756 0.3 . 1 . . . A 29 HIS CD2 . 25848 1 321 . 1 1 29 29 HIS CE1 C 13 136.623 0.3 . 1 . . . A 29 HIS CE1 . 25848 1 322 . 1 1 29 29 HIS N N 15 116.413 0.2 . 1 . . . A 29 HIS N . 25848 1 323 . 1 1 30 30 SER H H 1 7.826 0.02 . 1 . . . A 30 SER H . 25848 1 324 . 1 1 30 30 SER HA H 1 4.469 0.02 . 1 . . . A 30 SER HA . 25848 1 325 . 1 1 30 30 SER HB2 H 1 3.669 0.02 . 2 . . . A 30 SER HB2 . 25848 1 326 . 1 1 30 30 SER HB3 H 1 3.506 0.02 . 2 . . . A 30 SER HB3 . 25848 1 327 . 1 1 30 30 SER C C 13 173.332 0.3 . 1 . . . A 30 SER C . 25848 1 328 . 1 1 30 30 SER CA C 13 57.257 0.3 . 1 . . . A 30 SER CA . 25848 1 329 . 1 1 30 30 SER CB C 13 63.559 0.3 . 1 . . . A 30 SER CB . 25848 1 330 . 1 1 30 30 SER N N 15 113.403 0.2 . 1 . . . A 30 SER N . 25848 1 331 . 1 1 31 31 PHE H H 1 7.801 0.02 . 1 . . . A 31 PHE H . 25848 1 332 . 1 1 31 31 PHE HA H 1 4.793 0.02 . 1 . . . A 31 PHE HA . 25848 1 333 . 1 1 31 31 PHE HB2 H 1 3.169 0.02 . 2 . . . A 31 PHE HB2 . 25848 1 334 . 1 1 31 31 PHE HB3 H 1 3.109 0.02 . 2 . . . A 31 PHE HB3 . 25848 1 335 . 1 1 31 31 PHE HD1 H 1 7.310 0.02 . 3 . . . A 31 PHE HD1 . 25848 1 336 . 1 1 31 31 PHE HD2 H 1 7.310 0.02 . 3 . . . A 31 PHE HD2 . 25848 1 337 . 1 1 31 31 PHE HE1 H 1 7.307 0.02 . 3 . . . A 31 PHE HE1 . 25848 1 338 . 1 1 31 31 PHE HE2 H 1 7.307 0.02 . 3 . . . A 31 PHE HE2 . 25848 1 339 . 1 1 31 31 PHE HZ H 1 7.323 0.02 . 1 . . . A 31 PHE HZ . 25848 1 340 . 1 1 31 31 PHE CB C 13 40.312 0.3 . 1 . . . A 31 PHE CB . 25848 1 341 . 1 1 31 31 PHE CD1 C 13 132.459 0.3 . 1 . . . A 31 PHE CD1 . 25848 1 342 . 1 1 31 31 PHE CD2 C 13 132.459 0.3 . 1 . . . A 31 PHE CD2 . 25848 1 343 . 1 1 31 31 PHE CE1 C 13 131.354 0.3 . 1 . . . A 31 PHE CE1 . 25848 1 344 . 1 1 31 31 PHE CE2 C 13 131.354 0.3 . 1 . . . A 31 PHE CE2 . 25848 1 345 . 1 1 31 31 PHE CZ C 13 130.413 0.3 . 1 . . . A 31 PHE CZ . 25848 1 346 . 1 1 31 31 PHE N N 15 118.662 0.2 . 1 . . . A 31 PHE N . 25848 1 347 . 1 1 32 32 GLU HA H 1 4.610 0.02 . 1 . . . A 32 GLU HA . 25848 1 348 . 1 1 32 32 GLU HB2 H 1 1.765 0.02 . 2 . . . A 32 GLU HB2 . 25848 1 349 . 1 1 32 32 GLU HB3 H 1 1.765 0.02 . 2 . . . A 32 GLU HB3 . 25848 1 350 . 1 1 32 32 GLU HG2 H 1 2.394 0.02 . 2 . . . A 32 GLU HG2 . 25848 1 351 . 1 1 32 32 GLU HG3 H 1 2.070 0.02 . 2 . . . A 32 GLU HG3 . 25848 1 352 . 1 1 32 32 GLU CB C 13 30.289 0.3 . 1 . . . A 32 GLU CB . 25848 1 353 . 1 1 32 32 GLU CG C 13 36.479 0.3 . 1 . . . A 32 GLU CG . 25848 1 354 . 1 1 33 33 VAL H H 1 8.581 0.02 . 1 . . . A 33 VAL H . 25848 1 355 . 1 1 33 33 VAL HA H 1 5.101 0.02 . 1 . . . A 33 VAL HA . 25848 1 356 . 1 1 33 33 VAL HB H 1 1.770 0.02 . 1 . . . A 33 VAL HB . 25848 1 357 . 1 1 33 33 VAL HG11 H 1 0.803 0.02 . 2 . . . A 33 VAL HG11 . 25848 1 358 . 1 1 33 33 VAL HG12 H 1 0.803 0.02 . 2 . . . A 33 VAL HG12 . 25848 1 359 . 1 1 33 33 VAL HG13 H 1 0.803 0.02 . 2 . . . A 33 VAL HG13 . 25848 1 360 . 1 1 33 33 VAL HG21 H 1 0.843 0.02 . 2 . . . A 33 VAL HG21 . 25848 1 361 . 1 1 33 33 VAL HG22 H 1 0.843 0.02 . 2 . . . A 33 VAL HG22 . 25848 1 362 . 1 1 33 33 VAL HG23 H 1 0.843 0.02 . 2 . . . A 33 VAL HG23 . 25848 1 363 . 1 1 33 33 VAL C C 13 175.754 0.3 . 1 . . . A 33 VAL C . 25848 1 364 . 1 1 33 33 VAL CA C 13 58.545 0.3 . 1 . . . A 33 VAL CA . 25848 1 365 . 1 1 33 33 VAL CB C 13 37.464 0.3 . 1 . . . A 33 VAL CB . 25848 1 366 . 1 1 33 33 VAL CG1 C 13 22.551 0.3 . 2 . . . A 33 VAL CG1 . 25848 1 367 . 1 1 33 33 VAL CG2 C 13 18.088 0.3 . 2 . . . A 33 VAL CG2 . 25848 1 368 . 1 1 33 33 VAL N N 15 121.027 0.2 . 1 . . . A 33 VAL N . 25848 1 369 . 1 1 34 34 CYS H H 1 7.968 0.02 . 1 . . . A 34 CYS H . 25848 1 370 . 1 1 34 34 CYS HA H 1 5.064 0.02 . 1 . . . A 34 CYS HA . 25848 1 371 . 1 1 34 34 CYS HB2 H 1 2.870 0.02 . 2 . . . A 34 CYS HB2 . 25848 1 372 . 1 1 34 34 CYS HB3 H 1 2.574 0.02 . 2 . . . A 34 CYS HB3 . 25848 1 373 . 1 1 34 34 CYS C C 13 174.853 0.3 . 1 . . . A 34 CYS C . 25848 1 374 . 1 1 34 34 CYS CA C 13 54.695 0.3 . 1 . . . A 34 CYS CA . 25848 1 375 . 1 1 34 34 CYS CB C 13 39.974 0.3 . 1 . . . A 34 CYS CB . 25848 1 376 . 1 1 34 34 CYS N N 15 119.365 0.2 . 1 . . . A 34 CYS N . 25848 1 377 . 1 1 35 35 VAL H H 1 9.611 0.02 . 1 . . . A 35 VAL H . 25848 1 378 . 1 1 35 35 VAL HA H 1 4.468 0.02 . 1 . . . A 35 VAL HA . 25848 1 379 . 1 1 35 35 VAL HB H 1 2.186 0.02 . 1 . . . A 35 VAL HB . 25848 1 380 . 1 1 35 35 VAL HG11 H 1 1.084 0.02 . 2 . . . A 35 VAL HG11 . 25848 1 381 . 1 1 35 35 VAL HG12 H 1 1.084 0.02 . 2 . . . A 35 VAL HG12 . 25848 1 382 . 1 1 35 35 VAL HG13 H 1 1.084 0.02 . 2 . . . A 35 VAL HG13 . 25848 1 383 . 1 1 35 35 VAL HG21 H 1 0.870 0.02 . 2 . . . A 35 VAL HG21 . 25848 1 384 . 1 1 35 35 VAL HG22 H 1 0.870 0.02 . 2 . . . A 35 VAL HG22 . 25848 1 385 . 1 1 35 35 VAL HG23 H 1 0.870 0.02 . 2 . . . A 35 VAL HG23 . 25848 1 386 . 1 1 35 35 VAL CA C 13 58.030 0.3 . 1 . . . A 35 VAL CA . 25848 1 387 . 1 1 35 35 VAL CB C 13 33.216 0.3 . 1 . . . A 35 VAL CB . 25848 1 388 . 1 1 35 35 VAL CG1 C 13 21.924 0.3 . 2 . . . A 35 VAL CG1 . 25848 1 389 . 1 1 35 35 VAL CG2 C 13 20.247 0.3 . 2 . . . A 35 VAL CG2 . 25848 1 390 . 1 1 35 35 VAL N N 15 122.141 0.2 . 1 . . . A 35 VAL N . 25848 1 391 . 1 1 36 36 PRO HA H 1 4.398 0.02 . 1 . . . A 36 PRO HA . 25848 1 392 . 1 1 36 36 PRO HB2 H 1 1.728 0.02 . 2 . . . A 36 PRO HB2 . 25848 1 393 . 1 1 36 36 PRO HB3 H 1 2.183 0.02 . 2 . . . A 36 PRO HB3 . 25848 1 394 . 1 1 36 36 PRO HG2 H 1 2.082 0.02 . 2 . . . A 36 PRO HG2 . 25848 1 395 . 1 1 36 36 PRO HG3 H 1 1.538 0.02 . 2 . . . A 36 PRO HG3 . 25848 1 396 . 1 1 36 36 PRO HD2 H 1 3.461 0.02 . 2 . . . A 36 PRO HD2 . 25848 1 397 . 1 1 36 36 PRO HD3 H 1 2.749 0.02 . 2 . . . A 36 PRO HD3 . 25848 1 398 . 1 1 36 36 PRO C C 13 176.509 0.3 . 1 . . . A 36 PRO C . 25848 1 399 . 1 1 36 36 PRO CA C 13 63.320 0.3 . 1 . . . A 36 PRO CA . 25848 1 400 . 1 1 36 36 PRO CB C 13 32.112 0.3 . 1 . . . A 36 PRO CB . 25848 1 401 . 1 1 36 36 PRO CG C 13 27.714 0.3 . 1 . . . A 36 PRO CG . 25848 1 402 . 1 1 36 36 PRO CD C 13 50.683 0.3 . 1 . . . A 36 PRO CD . 25848 1 403 . 1 1 37 37 ILE H H 1 7.927 0.02 . 1 . . . A 37 ILE H . 25848 1 404 . 1 1 37 37 ILE HA H 1 4.131 0.02 . 1 . . . A 37 ILE HA . 25848 1 405 . 1 1 37 37 ILE HB H 1 1.526 0.02 . 1 . . . A 37 ILE HB . 25848 1 406 . 1 1 37 37 ILE HG12 H 1 1.235 0.02 . 2 . . . A 37 ILE HG12 . 25848 1 407 . 1 1 37 37 ILE HG13 H 1 0.864 0.02 . 2 . . . A 37 ILE HG13 . 25848 1 408 . 1 1 37 37 ILE HG21 H 1 0.896 0.02 . 1 . . . A 37 ILE HG21 . 25848 1 409 . 1 1 37 37 ILE HG22 H 1 0.896 0.02 . 1 . . . A 37 ILE HG22 . 25848 1 410 . 1 1 37 37 ILE HG23 H 1 0.896 0.02 . 1 . . . A 37 ILE HG23 . 25848 1 411 . 1 1 37 37 ILE HD11 H 1 0.630 0.02 . 1 . . . A 37 ILE HD11 . 25848 1 412 . 1 1 37 37 ILE HD12 H 1 0.630 0.02 . 1 . . . A 37 ILE HD12 . 25848 1 413 . 1 1 37 37 ILE HD13 H 1 0.630 0.02 . 1 . . . A 37 ILE HD13 . 25848 1 414 . 1 1 37 37 ILE CA C 13 59.790 0.3 . 1 . . . A 37 ILE CA . 25848 1 415 . 1 1 37 37 ILE CB C 13 39.566 0.3 . 1 . . . A 37 ILE CB . 25848 1 416 . 1 1 37 37 ILE CG1 C 13 28.265 0.3 . 1 . . . A 37 ILE CG1 . 25848 1 417 . 1 1 37 37 ILE CG2 C 13 16.304 0.3 . 1 . . . A 37 ILE CG2 . 25848 1 418 . 1 1 37 37 ILE CD1 C 13 13.939 0.3 . 1 . . . A 37 ILE CD1 . 25848 1 419 . 1 1 37 37 ILE N N 15 125.294 0.2 . 1 . . . A 37 ILE N . 25848 1 420 . 1 1 38 38 PRO HA H 1 4.337 0.02 . 1 . . . A 38 PRO HA . 25848 1 421 . 1 1 38 38 PRO HB2 H 1 2.284 0.02 . 2 . . . A 38 PRO HB2 . 25848 1 422 . 1 1 38 38 PRO HB3 H 1 1.901 0.02 . 2 . . . A 38 PRO HB3 . 25848 1 423 . 1 1 38 38 PRO HG2 H 1 1.929 0.02 . 2 . . . A 38 PRO HG2 . 25848 1 424 . 1 1 38 38 PRO HG3 H 1 2.114 0.02 . 2 . . . A 38 PRO HG3 . 25848 1 425 . 1 1 38 38 PRO HD2 H 1 3.625 0.02 . 2 . . . A 38 PRO HD2 . 25848 1 426 . 1 1 38 38 PRO HD3 H 1 4.123 0.02 . 2 . . . A 38 PRO HD3 . 25848 1 427 . 1 1 38 38 PRO C C 13 177.800 0.3 . 1 . . . A 38 PRO C . 25848 1 428 . 1 1 38 38 PRO CA C 13 64.094 0.3 . 1 . . . A 38 PRO CA . 25848 1 429 . 1 1 38 38 PRO CB C 13 31.731 0.3 . 1 . . . A 38 PRO CB . 25848 1 430 . 1 1 38 38 PRO CG C 13 27.769 0.3 . 1 . . . A 38 PRO CG . 25848 1 431 . 1 1 38 38 PRO CD C 13 51.421 0.3 . 1 . . . A 38 PRO CD . 25848 1 432 . 1 1 39 39 GLY H H 1 8.843 0.02 . 1 . . . A 39 GLY H . 25848 1 433 . 1 1 39 39 GLY HA2 H 1 4.099 0.02 . 2 . . . A 39 GLY HA2 . 25848 1 434 . 1 1 39 39 GLY HA3 H 1 3.664 0.02 . 2 . . . A 39 GLY HA3 . 25848 1 435 . 1 1 39 39 GLY C C 13 174.463 0.3 . 1 . . . A 39 GLY C . 25848 1 436 . 1 1 39 39 GLY CA C 13 45.463 0.3 . 1 . . . A 39 GLY CA . 25848 1 437 . 1 1 39 39 GLY N N 15 112.745 0.2 . 1 . . . A 39 GLY N . 25848 1 438 . 1 1 40 40 PHE H H 1 7.762 0.02 . 1 . . . A 40 PHE H . 25848 1 439 . 1 1 40 40 PHE HA H 1 4.321 0.02 . 1 . . . A 40 PHE HA . 25848 1 440 . 1 1 40 40 PHE HB2 H 1 3.062 0.02 . 2 . . . A 40 PHE HB2 . 25848 1 441 . 1 1 40 40 PHE HB3 H 1 2.974 0.02 . 2 . . . A 40 PHE HB3 . 25848 1 442 . 1 1 40 40 PHE HD1 H 1 7.237 0.02 . 3 . . . A 40 PHE HD1 . 25848 1 443 . 1 1 40 40 PHE HD2 H 1 7.237 0.02 . 3 . . . A 40 PHE HD2 . 25848 1 444 . 1 1 40 40 PHE HE1 H 1 7.196 0.02 . 3 . . . A 40 PHE HE1 . 25848 1 445 . 1 1 40 40 PHE HE2 H 1 7.196 0.02 . 3 . . . A 40 PHE HE2 . 25848 1 446 . 1 1 40 40 PHE HZ H 1 7.237 0.02 . 1 . . . A 40 PHE HZ . 25848 1 447 . 1 1 40 40 PHE C C 13 174.706 0.3 . 1 . . . A 40 PHE C . 25848 1 448 . 1 1 40 40 PHE CA C 13 59.668 0.3 . 1 . . . A 40 PHE CA . 25848 1 449 . 1 1 40 40 PHE CB C 13 39.815 0.3 . 1 . . . A 40 PHE CB . 25848 1 450 . 1 1 40 40 PHE CD1 C 13 132.188 0.3 . 1 . . . A 40 PHE CD1 . 25848 1 451 . 1 1 40 40 PHE CD2 C 13 132.188 0.3 . 1 . . . A 40 PHE CD2 . 25848 1 452 . 1 1 40 40 PHE CE1 C 13 131.446 0.3 . 1 . . . A 40 PHE CE1 . 25848 1 453 . 1 1 40 40 PHE CE2 C 13 131.446 0.3 . 1 . . . A 40 PHE CE2 . 25848 1 454 . 1 1 40 40 PHE CZ C 13 130.228 0.3 . 1 . . . A 40 PHE CZ . 25848 1 455 . 1 1 40 40 PHE N N 15 120.803 0.2 . 1 . . . A 40 PHE N . 25848 1 456 . 1 1 41 41 CYS H H 1 7.040 0.02 . 1 . . . A 41 CYS H . 25848 1 457 . 1 1 41 41 CYS HA H 1 4.574 0.02 . 1 . . . A 41 CYS HA . 25848 1 458 . 1 1 41 41 CYS HB2 H 1 2.820 0.02 . 2 . . . A 41 CYS HB2 . 25848 1 459 . 1 1 41 41 CYS HB3 H 1 3.039 0.02 . 2 . . . A 41 CYS HB3 . 25848 1 460 . 1 1 41 41 CYS C C 13 171.732 0.3 . 1 . . . A 41 CYS C . 25848 1 461 . 1 1 41 41 CYS CA C 13 53.666 0.3 . 1 . . . A 41 CYS CA . 25848 1 462 . 1 1 41 41 CYS CB C 13 44.109 0.3 . 1 . . . A 41 CYS CB . 25848 1 463 . 1 1 41 41 CYS N N 15 120.807 0.2 . 1 . . . A 41 CYS N . 25848 1 464 . 1 1 42 42 LEU H H 1 8.728 0.02 . 1 . . . A 42 LEU H . 25848 1 465 . 1 1 42 42 LEU HA H 1 4.272 0.02 . 1 . . . A 42 LEU HA . 25848 1 466 . 1 1 42 42 LEU HB2 H 1 1.902 0.02 . 2 . . . A 42 LEU HB2 . 25848 1 467 . 1 1 42 42 LEU HB3 H 1 1.204 0.02 . 2 . . . A 42 LEU HB3 . 25848 1 468 . 1 1 42 42 LEU HG H 1 1.502 0.02 . 1 . . . A 42 LEU HG . 25848 1 469 . 1 1 42 42 LEU HD11 H 1 0.885 0.02 . 2 . . . A 42 LEU HD11 . 25848 1 470 . 1 1 42 42 LEU HD12 H 1 0.885 0.02 . 2 . . . A 42 LEU HD12 . 25848 1 471 . 1 1 42 42 LEU HD13 H 1 0.885 0.02 . 2 . . . A 42 LEU HD13 . 25848 1 472 . 1 1 42 42 LEU HD21 H 1 0.842 0.02 . 2 . . . A 42 LEU HD21 . 25848 1 473 . 1 1 42 42 LEU HD22 H 1 0.842 0.02 . 2 . . . A 42 LEU HD22 . 25848 1 474 . 1 1 42 42 LEU HD23 H 1 0.842 0.02 . 2 . . . A 42 LEU HD23 . 25848 1 475 . 1 1 42 42 LEU C C 13 173.872 0.3 . 1 . . . A 42 LEU C . 25848 1 476 . 1 1 42 42 LEU CA C 13 54.003 0.3 . 1 . . . A 42 LEU CA . 25848 1 477 . 1 1 42 42 LEU CB C 13 43.826 0.3 . 1 . . . A 42 LEU CB . 25848 1 478 . 1 1 42 42 LEU CG C 13 26.424 0.3 . 1 . . . A 42 LEU CG . 25848 1 479 . 1 1 42 42 LEU CD1 C 13 22.686 0.3 . 2 . . . A 42 LEU CD1 . 25848 1 480 . 1 1 42 42 LEU CD2 C 13 26.284 0.3 . 2 . . . A 42 LEU CD2 . 25848 1 481 . 1 1 42 42 LEU N N 15 119.987 0.2 . 1 . . . A 42 LEU N . 25848 1 482 . 1 1 43 43 VAL H H 1 7.192 0.02 . 1 . . . A 43 VAL H . 25848 1 483 . 1 1 43 43 VAL HA H 1 3.808 0.02 . 1 . . . A 43 VAL HA . 25848 1 484 . 1 1 43 43 VAL HB H 1 2.382 0.02 . 1 . . . A 43 VAL HB . 25848 1 485 . 1 1 43 43 VAL HG11 H 1 0.983 0.02 . 2 . . . A 43 VAL HG11 . 25848 1 486 . 1 1 43 43 VAL HG12 H 1 0.983 0.02 . 2 . . . A 43 VAL HG12 . 25848 1 487 . 1 1 43 43 VAL HG13 H 1 0.983 0.02 . 2 . . . A 43 VAL HG13 . 25848 1 488 . 1 1 43 43 VAL HG21 H 1 0.878 0.02 . 2 . . . A 43 VAL HG21 . 25848 1 489 . 1 1 43 43 VAL HG22 H 1 0.878 0.02 . 2 . . . A 43 VAL HG22 . 25848 1 490 . 1 1 43 43 VAL HG23 H 1 0.878 0.02 . 2 . . . A 43 VAL HG23 . 25848 1 491 . 1 1 43 43 VAL C C 13 173.751 0.3 . 1 . . . A 43 VAL C . 25848 1 492 . 1 1 43 43 VAL CA C 13 60.258 0.3 . 1 . . . A 43 VAL CA . 25848 1 493 . 1 1 43 43 VAL CB C 13 32.857 0.3 . 1 . . . A 43 VAL CB . 25848 1 494 . 1 1 43 43 VAL CG1 C 13 21.571 0.3 . 2 . . . A 43 VAL CG1 . 25848 1 495 . 1 1 43 43 VAL CG2 C 13 18.220 0.3 . 2 . . . A 43 VAL CG2 . 25848 1 496 . 1 1 43 43 VAL N N 15 115.632 0.2 . 1 . . . A 43 VAL N . 25848 1 497 . 1 1 44 44 LYS H H 1 7.531 0.02 . 1 . . . A 44 LYS H . 25848 1 498 . 1 1 44 44 LYS HA H 1 3.230 0.02 . 1 . . . A 44 LYS HA . 25848 1 499 . 1 1 44 44 LYS HB2 H 1 1.192 0.02 . 2 . . . A 44 LYS HB2 . 25848 1 500 . 1 1 44 44 LYS HB3 H 1 1.192 0.02 . 2 . . . A 44 LYS HB3 . 25848 1 501 . 1 1 44 44 LYS HG2 H 1 0.556 0.02 . 2 . . . A 44 LYS HG2 . 25848 1 502 . 1 1 44 44 LYS HG3 H 1 -0.018 0.02 . 2 . . . A 44 LYS HG3 . 25848 1 503 . 1 1 44 44 LYS HD2 H 1 1.308 0.02 . 2 . . . A 44 LYS HD2 . 25848 1 504 . 1 1 44 44 LYS HD3 H 1 1.266 0.02 . 2 . . . A 44 LYS HD3 . 25848 1 505 . 1 1 44 44 LYS HE2 H 1 2.634 0.02 . 2 . . . A 44 LYS HE2 . 25848 1 506 . 1 1 44 44 LYS HE3 H 1 2.634 0.02 . 2 . . . A 44 LYS HE3 . 25848 1 507 . 1 1 44 44 LYS C C 13 176.385 0.3 . 1 . . . A 44 LYS C . 25848 1 508 . 1 1 44 44 LYS CA C 13 58.773 0.3 . 1 . . . A 44 LYS CA . 25848 1 509 . 1 1 44 44 LYS CB C 13 32.031 0.3 . 1 . . . A 44 LYS CB . 25848 1 510 . 1 1 44 44 LYS CG C 13 23.429 0.3 . 1 . . . A 44 LYS CG . 25848 1 511 . 1 1 44 44 LYS CD C 13 29.638 0.3 . 1 . . . A 44 LYS CD . 25848 1 512 . 1 1 44 44 LYS CE C 13 41.268 0.3 . 1 . . . A 44 LYS CE . 25848 1 513 . 1 1 44 44 LYS N N 15 117.023 0.2 . 1 . . . A 44 LYS N . 25848 1 514 . 1 1 45 45 TRP H H 1 9.364 0.02 . 1 . . . A 45 TRP H . 25848 1 515 . 1 1 45 45 TRP HA H 1 4.447 0.02 . 1 . . . A 45 TRP HA . 25848 1 516 . 1 1 45 45 TRP HB2 H 1 3.702 0.02 . 2 . . . A 45 TRP HB2 . 25848 1 517 . 1 1 45 45 TRP HB3 H 1 3.521 0.02 . 2 . . . A 45 TRP HB3 . 25848 1 518 . 1 1 45 45 TRP HD1 H 1 7.127 0.02 . 1 . . . A 45 TRP HD1 . 25848 1 519 . 1 1 45 45 TRP HE1 H 1 10.239 0.02 . 1 . . . A 45 TRP HE1 . 25848 1 520 . 1 1 45 45 TRP HE3 H 1 7.519 0.02 . 1 . . . A 45 TRP HE3 . 25848 1 521 . 1 1 45 45 TRP HZ2 H 1 7.536 0.02 . 1 . . . A 45 TRP HZ2 . 25848 1 522 . 1 1 45 45 TRP HZ3 H 1 7.128 0.02 . 1 . . . A 45 TRP HZ3 . 25848 1 523 . 1 1 45 45 TRP HH2 H 1 7.253 0.02 . 1 . . . A 45 TRP HH2 . 25848 1 524 . 1 1 45 45 TRP C C 13 175.675 0.3 . 1 . . . A 45 TRP C . 25848 1 525 . 1 1 45 45 TRP CA C 13 58.021 0.3 . 1 . . . A 45 TRP CA . 25848 1 526 . 1 1 45 45 TRP CB C 13 27.995 0.3 . 1 . . . A 45 TRP CB . 25848 1 527 . 1 1 45 45 TRP CD1 C 13 127.813 0.3 . 1 . . . A 45 TRP CD1 . 25848 1 528 . 1 1 45 45 TRP CE3 C 13 121.156 0.3 . 1 . . . A 45 TRP CE3 . 25848 1 529 . 1 1 45 45 TRP CZ2 C 13 114.626 0.3 . 1 . . . A 45 TRP CZ2 . 25848 1 530 . 1 1 45 45 TRP CZ3 C 13 121.933 0.3 . 1 . . . A 45 TRP CZ3 . 25848 1 531 . 1 1 45 45 TRP CH2 C 13 124.820 0.3 . 1 . . . A 45 TRP CH2 . 25848 1 532 . 1 1 45 45 TRP N N 15 117.377 0.2 . 1 . . . A 45 TRP N . 25848 1 533 . 1 1 45 45 TRP NE1 N 15 128.047 0.2 . 1 . . . A 45 TRP NE1 . 25848 1 534 . 1 1 46 46 LYS H H 1 7.985 0.02 . 1 . . . A 46 LYS H . 25848 1 535 . 1 1 46 46 LYS HA H 1 4.390 0.02 . 1 . . . A 46 LYS HA . 25848 1 536 . 1 1 46 46 LYS HB2 H 1 2.027 0.02 . 2 . . . A 46 LYS HB2 . 25848 1 537 . 1 1 46 46 LYS HB3 H 1 1.715 0.02 . 2 . . . A 46 LYS HB3 . 25848 1 538 . 1 1 46 46 LYS HG2 H 1 1.368 0.02 . 2 . . . A 46 LYS HG2 . 25848 1 539 . 1 1 46 46 LYS HG3 H 1 1.520 0.02 . 2 . . . A 46 LYS HG3 . 25848 1 540 . 1 1 46 46 LYS HD2 H 1 1.852 0.02 . 2 . . . A 46 LYS HD2 . 25848 1 541 . 1 1 46 46 LYS HD3 H 1 1.735 0.02 . 2 . . . A 46 LYS HD3 . 25848 1 542 . 1 1 46 46 LYS HE2 H 1 3.085 0.02 . 2 . . . A 46 LYS HE2 . 25848 1 543 . 1 1 46 46 LYS HE3 H 1 2.969 0.02 . 2 . . . A 46 LYS HE3 . 25848 1 544 . 1 1 46 46 LYS C C 13 176.776 0.3 . 1 . . . A 46 LYS C . 25848 1 545 . 1 1 46 46 LYS CA C 13 55.161 0.3 . 1 . . . A 46 LYS CA . 25848 1 546 . 1 1 46 46 LYS CB C 13 33.666 0.3 . 1 . . . A 46 LYS CB . 25848 1 547 . 1 1 46 46 LYS CG C 13 25.738 0.3 . 1 . . . A 46 LYS CG . 25848 1 548 . 1 1 46 46 LYS CD C 13 28.771 0.3 . 1 . . . A 46 LYS CD . 25848 1 549 . 1 1 46 46 LYS CE C 13 42.196 0.3 . 1 . . . A 46 LYS CE . 25848 1 550 . 1 1 46 46 LYS N N 15 119.913 0.2 . 1 . . . A 46 LYS N . 25848 1 551 . 1 1 47 47 GLN H H 1 8.623 0.02 . 1 . . . A 47 GLN H . 25848 1 552 . 1 1 47 47 GLN HA H 1 4.879 0.02 . 1 . . . A 47 GLN HA . 25848 1 553 . 1 1 47 47 GLN HB2 H 1 2.108 0.02 . 2 . . . A 47 GLN HB2 . 25848 1 554 . 1 1 47 47 GLN HB3 H 1 2.243 0.02 . 2 . . . A 47 GLN HB3 . 25848 1 555 . 1 1 47 47 GLN HG2 H 1 2.589 0.02 . 2 . . . A 47 GLN HG2 . 25848 1 556 . 1 1 47 47 GLN HG3 H 1 2.782 0.02 . 2 . . . A 47 GLN HG3 . 25848 1 557 . 1 1 47 47 GLN HE21 H 1 7.953 0.02 . 2 . . . A 47 GLN HE21 . 25848 1 558 . 1 1 47 47 GLN HE22 H 1 6.908 0.02 . 2 . . . A 47 GLN HE22 . 25848 1 559 . 1 1 47 47 GLN C C 13 177.118 0.3 . 1 . . . A 47 GLN C . 25848 1 560 . 1 1 47 47 GLN CB C 13 28.555 0.3 . 1 . . . A 47 GLN CB . 25848 1 561 . 1 1 47 47 GLN CG C 13 34.472 0.3 . 1 . . . A 47 GLN CG . 25848 1 562 . 1 1 47 47 GLN N N 15 121.031 0.2 . 1 . . . A 47 GLN N . 25848 1 563 . 1 1 47 47 GLN NE2 N 15 111.956 0.2 . 1 . . . A 47 GLN NE2 . 25848 1 564 . 1 1 48 48 CYS H H 1 8.365 0.02 . 1 . . . A 48 CYS H . 25848 1 565 . 1 1 48 48 CYS HA H 1 4.756 0.02 . 1 . . . A 48 CYS HA . 25848 1 566 . 1 1 48 48 CYS HB2 H 1 3.384 0.02 . 2 . . . A 48 CYS HB2 . 25848 1 567 . 1 1 48 48 CYS HB3 H 1 2.938 0.02 . 2 . . . A 48 CYS HB3 . 25848 1 568 . 1 1 48 48 CYS C C 13 173.978 0.3 . 1 . . . A 48 CYS C . 25848 1 569 . 1 1 48 48 CYS CB C 13 43.989 0.3 . 1 . . . A 48 CYS CB . 25848 1 570 . 1 1 48 48 CYS N N 15 115.456 0.2 . 1 . . . A 48 CYS N . 25848 1 571 . 1 1 49 49 ASP H H 1 7.839 0.02 . 1 . . . A 49 ASP H . 25848 1 572 . 1 1 49 49 ASP HA H 1 4.448 0.02 . 1 . . . A 49 ASP HA . 25848 1 573 . 1 1 49 49 ASP HB2 H 1 2.544 0.02 . 2 . . . A 49 ASP HB2 . 25848 1 574 . 1 1 49 49 ASP HB3 H 1 2.730 0.02 . 2 . . . A 49 ASP HB3 . 25848 1 575 . 1 1 49 49 ASP C C 13 177.773 0.3 . 1 . . . A 49 ASP C . 25848 1 576 . 1 1 49 49 ASP CA C 13 56.988 0.3 . 1 . . . A 49 ASP CA . 25848 1 577 . 1 1 49 49 ASP CB C 13 41.080 0.3 . 1 . . . A 49 ASP CB . 25848 1 578 . 1 1 49 49 ASP N N 15 123.208 0.2 . 1 . . . A 49 ASP N . 25848 1 579 . 1 1 50 50 GLY H H 1 9.371 0.02 . 1 . . . A 50 GLY H . 25848 1 580 . 1 1 50 50 GLY HA2 H 1 4.160 0.02 . 2 . . . A 50 GLY HA2 . 25848 1 581 . 1 1 50 50 GLY HA3 H 1 3.886 0.02 . 2 . . . A 50 GLY HA3 . 25848 1 582 . 1 1 50 50 GLY C C 13 173.522 0.3 . 1 . . . A 50 GLY C . 25848 1 583 . 1 1 50 50 GLY CA C 13 46.284 0.3 . 1 . . . A 50 GLY CA . 25848 1 584 . 1 1 50 50 GLY N N 15 115.583 0.2 . 1 . . . A 50 GLY N . 25848 1 585 . 1 1 51 51 ARG H H 1 8.199 0.02 . 1 . . . A 51 ARG H . 25848 1 586 . 1 1 51 51 ARG HA H 1 4.658 0.02 . 1 . . . A 51 ARG HA . 25848 1 587 . 1 1 51 51 ARG HB2 H 1 1.371 0.02 . 2 . . . A 51 ARG HB2 . 25848 1 588 . 1 1 51 51 ARG HB3 H 1 2.143 0.02 . 2 . . . A 51 ARG HB3 . 25848 1 589 . 1 1 51 51 ARG HG2 H 1 1.605 0.02 . 2 . . . A 51 ARG HG2 . 25848 1 590 . 1 1 51 51 ARG HG3 H 1 1.382 0.02 . 2 . . . A 51 ARG HG3 . 25848 1 591 . 1 1 51 51 ARG HD2 H 1 3.199 0.02 . 2 . . . A 51 ARG HD2 . 25848 1 592 . 1 1 51 51 ARG HD3 H 1 3.127 0.02 . 2 . . . A 51 ARG HD3 . 25848 1 593 . 1 1 51 51 ARG C C 13 176.977 0.3 . 1 . . . A 51 ARG C . 25848 1 594 . 1 1 51 51 ARG CA C 13 54.752 0.3 . 1 . . . A 51 ARG CA . 25848 1 595 . 1 1 51 51 ARG CB C 13 31.083 0.3 . 1 . . . A 51 ARG CB . 25848 1 596 . 1 1 51 51 ARG CG C 13 26.268 0.3 . 1 . . . A 51 ARG CG . 25848 1 597 . 1 1 51 51 ARG CD C 13 43.946 0.3 . 1 . . . A 51 ARG CD . 25848 1 598 . 1 1 51 51 ARG N N 15 122.794 0.2 . 1 . . . A 51 ARG N . 25848 1 599 . 1 1 52 52 GLU H H 1 8.992 0.02 . 1 . . . A 52 GLU H . 25848 1 600 . 1 1 52 52 GLU HA H 1 4.074 0.02 . 1 . . . A 52 GLU HA . 25848 1 601 . 1 1 52 52 GLU HB2 H 1 2.038 0.02 . 2 . . . A 52 GLU HB2 . 25848 1 602 . 1 1 52 52 GLU HB3 H 1 2.038 0.02 . 2 . . . A 52 GLU HB3 . 25848 1 603 . 1 1 52 52 GLU HG2 H 1 2.577 0.02 . 2 . . . A 52 GLU HG2 . 25848 1 604 . 1 1 52 52 GLU HG3 H 1 2.577 0.02 . 2 . . . A 52 GLU HG3 . 25848 1 605 . 1 1 52 52 GLU C C 13 178.254 0.3 . 1 . . . A 52 GLU C . 25848 1 606 . 1 1 52 52 GLU CA C 13 61.230 0.3 . 1 . . . A 52 GLU CA . 25848 1 607 . 1 1 52 52 GLU CB C 13 28.808 0.3 . 1 . . . A 52 GLU CB . 25848 1 608 . 1 1 52 52 GLU CG C 13 37.417 0.3 . 1 . . . A 52 GLU CG . 25848 1 609 . 1 1 52 52 GLU N N 15 117.957 0.2 . 1 . . . A 52 GLU N . 25848 1 610 . 1 1 53 53 ARG H H 1 8.513 0.02 . 1 . . . A 53 ARG H . 25848 1 611 . 1 1 53 53 ARG HA H 1 4.564 0.02 . 1 . . . A 53 ARG HA . 25848 1 612 . 1 1 53 53 ARG HB2 H 1 2.125 0.02 . 2 . . . A 53 ARG HB2 . 25848 1 613 . 1 1 53 53 ARG HB3 H 1 1.711 0.02 . 2 . . . A 53 ARG HB3 . 25848 1 614 . 1 1 53 53 ARG HG2 H 1 1.665 0.02 . 2 . . . A 53 ARG HG2 . 25848 1 615 . 1 1 53 53 ARG HG3 H 1 1.544 0.02 . 2 . . . A 53 ARG HG3 . 25848 1 616 . 1 1 53 53 ARG HD2 H 1 3.171 0.02 . 2 . . . A 53 ARG HD2 . 25848 1 617 . 1 1 53 53 ARG HD3 H 1 3.145 0.02 . 2 . . . A 53 ARG HD3 . 25848 1 618 . 1 1 53 53 ARG C C 13 177.327 0.3 . 1 . . . A 53 ARG C . 25848 1 619 . 1 1 53 53 ARG CA C 13 55.480 0.3 . 1 . . . A 53 ARG CA . 25848 1 620 . 1 1 53 53 ARG CB C 13 29.265 0.3 . 1 . . . A 53 ARG CB . 25848 1 621 . 1 1 53 53 ARG CG C 13 27.321 0.3 . 1 . . . A 53 ARG CG . 25848 1 622 . 1 1 53 53 ARG CD C 13 43.208 0.3 . 1 . . . A 53 ARG CD . 25848 1 623 . 1 1 53 53 ARG N N 15 116.423 0.2 . 1 . . . A 53 ARG N . 25848 1 624 . 1 1 54 54 ASP H H 1 7.933 0.02 . 1 . . . A 54 ASP H . 25848 1 625 . 1 1 54 54 ASP HA H 1 4.815 0.02 . 1 . . . A 54 ASP HA . 25848 1 626 . 1 1 54 54 ASP HB2 H 1 3.030 0.02 . 2 . . . A 54 ASP HB2 . 25848 1 627 . 1 1 54 54 ASP HB3 H 1 2.877 0.02 . 2 . . . A 54 ASP HB3 . 25848 1 628 . 1 1 54 54 ASP C C 13 176.941 0.3 . 1 . . . A 54 ASP C . 25848 1 629 . 1 1 54 54 ASP CB C 13 40.747 0.3 . 1 . . . A 54 ASP CB . 25848 1 630 . 1 1 54 54 ASP N N 15 118.043 0.2 . 1 . . . A 54 ASP N . 25848 1 631 . 1 1 55 55 CYS H H 1 8.222 0.02 . 1 . . . A 55 CYS H . 25848 1 632 . 1 1 55 55 CYS HA H 1 4.977 0.02 . 1 . . . A 55 CYS HA . 25848 1 633 . 1 1 55 55 CYS HB2 H 1 2.756 0.02 . 2 . . . A 55 CYS HB2 . 25848 1 634 . 1 1 55 55 CYS HB3 H 1 2.870 0.02 . 2 . . . A 55 CYS HB3 . 25848 1 635 . 1 1 55 55 CYS C C 13 175.757 0.3 . 1 . . . A 55 CYS C . 25848 1 636 . 1 1 55 55 CYS CA C 13 55.989 0.3 . 1 . . . A 55 CYS CA . 25848 1 637 . 1 1 55 55 CYS CB C 13 38.434 0.3 . 1 . . . A 55 CYS CB . 25848 1 638 . 1 1 55 55 CYS N N 15 118.999 0.2 . 1 . . . A 55 CYS N . 25848 1 639 . 1 1 56 56 CYS H H 1 8.999 0.02 . 1 . . . A 56 CYS H . 25848 1 640 . 1 1 56 56 CYS HA H 1 4.334 0.02 . 1 . . . A 56 CYS HA . 25848 1 641 . 1 1 56 56 CYS HB2 H 1 2.415 0.02 . 2 . . . A 56 CYS HB2 . 25848 1 642 . 1 1 56 56 CYS HB3 H 1 3.296 0.02 . 2 . . . A 56 CYS HB3 . 25848 1 643 . 1 1 56 56 CYS C C 13 171.957 0.3 . 1 . . . A 56 CYS C . 25848 1 644 . 1 1 56 56 CYS CA C 13 54.491 0.3 . 1 . . . A 56 CYS CA . 25848 1 645 . 1 1 56 56 CYS CB C 13 41.013 0.3 . 1 . . . A 56 CYS CB . 25848 1 646 . 1 1 56 56 CYS N N 15 121.139 0.2 . 1 . . . A 56 CYS N . 25848 1 647 . 1 1 57 57 ALA H H 1 8.084 0.02 . 1 . . . A 57 ALA H . 25848 1 648 . 1 1 57 57 ALA HA H 1 4.073 0.02 . 1 . . . A 57 ALA HA . 25848 1 649 . 1 1 57 57 ALA HB1 H 1 1.278 0.02 . 1 . . . A 57 ALA HB1 . 25848 1 650 . 1 1 57 57 ALA HB2 H 1 1.278 0.02 . 1 . . . A 57 ALA HB2 . 25848 1 651 . 1 1 57 57 ALA HB3 H 1 1.278 0.02 . 1 . . . A 57 ALA HB3 . 25848 1 652 . 1 1 57 57 ALA C C 13 178.248 0.3 . 1 . . . A 57 ALA C . 25848 1 653 . 1 1 57 57 ALA CA C 13 53.764 0.3 . 1 . . . A 57 ALA CA . 25848 1 654 . 1 1 57 57 ALA CB C 13 18.397 0.3 . 1 . . . A 57 ALA CB . 25848 1 655 . 1 1 57 57 ALA N N 15 120.553 0.2 . 1 . . . A 57 ALA N . 25848 1 656 . 1 1 58 58 GLY H H 1 8.713 0.02 . 1 . . . A 58 GLY H . 25848 1 657 . 1 1 58 58 GLY HA2 H 1 3.581 0.02 . 2 . . . A 58 GLY HA2 . 25848 1 658 . 1 1 58 58 GLY HA3 H 1 4.191 0.02 . 2 . . . A 58 GLY HA3 . 25848 1 659 . 1 1 58 58 GLY C C 13 173.204 0.3 . 1 . . . A 58 GLY C . 25848 1 660 . 1 1 58 58 GLY CA C 13 44.758 0.3 . 1 . . . A 58 GLY CA . 25848 1 661 . 1 1 58 58 GLY N N 15 110.247 0.2 . 1 . . . A 58 GLY N . 25848 1 662 . 1 1 59 59 LEU H H 1 7.901 0.02 . 1 . . . A 59 LEU H . 25848 1 663 . 1 1 59 59 LEU HA H 1 4.966 0.02 . 1 . . . A 59 LEU HA . 25848 1 664 . 1 1 59 59 LEU HB2 H 1 2.034 0.02 . 2 . . . A 59 LEU HB2 . 25848 1 665 . 1 1 59 59 LEU HB3 H 1 0.887 0.02 . 2 . . . A 59 LEU HB3 . 25848 1 666 . 1 1 59 59 LEU HG H 1 1.216 0.02 . 1 . . . A 59 LEU HG . 25848 1 667 . 1 1 59 59 LEU HD11 H 1 0.594 0.02 . 2 . . . A 59 LEU HD11 . 25848 1 668 . 1 1 59 59 LEU HD12 H 1 0.594 0.02 . 2 . . . A 59 LEU HD12 . 25848 1 669 . 1 1 59 59 LEU HD13 H 1 0.594 0.02 . 2 . . . A 59 LEU HD13 . 25848 1 670 . 1 1 59 59 LEU HD21 H 1 0.357 0.02 . 2 . . . A 59 LEU HD21 . 25848 1 671 . 1 1 59 59 LEU HD22 H 1 0.357 0.02 . 2 . . . A 59 LEU HD22 . 25848 1 672 . 1 1 59 59 LEU HD23 H 1 0.357 0.02 . 2 . . . A 59 LEU HD23 . 25848 1 673 . 1 1 59 59 LEU C C 13 175.349 0.3 . 1 . . . A 59 LEU C . 25848 1 674 . 1 1 59 59 LEU CA C 13 52.445 0.3 . 1 . . . A 59 LEU CA . 25848 1 675 . 1 1 59 59 LEU CB C 13 44.484 0.3 . 1 . . . A 59 LEU CB . 25848 1 676 . 1 1 59 59 LEU CG C 13 26.298 0.3 . 1 . . . A 59 LEU CG . 25848 1 677 . 1 1 59 59 LEU CD1 C 13 26.494 0.3 . 2 . . . A 59 LEU CD1 . 25848 1 678 . 1 1 59 59 LEU CD2 C 13 22.469 0.3 . 2 . . . A 59 LEU CD2 . 25848 1 679 . 1 1 59 59 LEU N N 15 120.155 0.2 . 1 . . . A 59 LEU N . 25848 1 680 . 1 1 60 60 GLU H H 1 9.145 0.02 . 1 . . . A 60 GLU H . 25848 1 681 . 1 1 60 60 GLU HA H 1 4.679 0.02 . 1 . . . A 60 GLU HA . 25848 1 682 . 1 1 60 60 GLU HB2 H 1 1.875 0.02 . 2 . . . A 60 GLU HB2 . 25848 1 683 . 1 1 60 60 GLU HB3 H 1 1.875 0.02 . 2 . . . A 60 GLU HB3 . 25848 1 684 . 1 1 60 60 GLU HG2 H 1 2.184 0.02 . 2 . . . A 60 GLU HG2 . 25848 1 685 . 1 1 60 60 GLU HG3 H 1 2.097 0.02 . 2 . . . A 60 GLU HG3 . 25848 1 686 . 1 1 60 60 GLU C C 13 174.016 0.3 . 1 . . . A 60 GLU C . 25848 1 687 . 1 1 60 60 GLU CB C 13 32.595 0.3 . 1 . . . A 60 GLU CB . 25848 1 688 . 1 1 60 60 GLU CG C 13 33.983 0.3 . 1 . . . A 60 GLU CG . 25848 1 689 . 1 1 60 60 GLU N N 15 117.726 0.2 . 1 . . . A 60 GLU N . 25848 1 690 . 1 1 61 61 CYS H H 1 9.064 0.02 . 1 . . . A 61 CYS H . 25848 1 691 . 1 1 61 61 CYS HA H 1 4.846 0.02 . 1 . . . A 61 CYS HA . 25848 1 692 . 1 1 61 61 CYS HB2 H 1 3.187 0.02 . 2 . . . A 61 CYS HB2 . 25848 1 693 . 1 1 61 61 CYS HB3 H 1 3.020 0.02 . 2 . . . A 61 CYS HB3 . 25848 1 694 . 1 1 61 61 CYS C C 13 173.374 0.3 . 1 . . . A 61 CYS C . 25848 1 695 . 1 1 61 61 CYS CB C 13 39.474 0.3 . 1 . . . A 61 CYS CB . 25848 1 696 . 1 1 61 61 CYS N N 15 122.299 0.2 . 1 . . . A 61 CYS N . 25848 1 697 . 1 1 62 62 TRP H H 1 9.434 0.02 . 1 . . . A 62 TRP H . 25848 1 698 . 1 1 62 62 TRP HA H 1 4.898 0.02 . 1 . . . A 62 TRP HA . 25848 1 699 . 1 1 62 62 TRP HB2 H 1 3.642 0.02 . 2 . . . A 62 TRP HB2 . 25848 1 700 . 1 1 62 62 TRP HB3 H 1 3.110 0.02 . 2 . . . A 62 TRP HB3 . 25848 1 701 . 1 1 62 62 TRP HD1 H 1 7.239 0.02 . 1 . . . A 62 TRP HD1 . 25848 1 702 . 1 1 62 62 TRP HE1 H 1 9.993 0.02 . 1 . . . A 62 TRP HE1 . 25848 1 703 . 1 1 62 62 TRP HE3 H 1 7.516 0.02 . 1 . . . A 62 TRP HE3 . 25848 1 704 . 1 1 62 62 TRP HZ2 H 1 7.525 0.02 . 1 . . . A 62 TRP HZ2 . 25848 1 705 . 1 1 62 62 TRP HZ3 H 1 7.119 0.02 . 1 . . . A 62 TRP HZ3 . 25848 1 706 . 1 1 62 62 TRP HH2 H 1 7.236 0.02 . 1 . . . A 62 TRP HH2 . 25848 1 707 . 1 1 62 62 TRP C C 13 174.430 0.3 . 1 . . . A 62 TRP C . 25848 1 708 . 1 1 62 62 TRP CA C 13 56.466 0.3 . 1 . . . A 62 TRP CA . 25848 1 709 . 1 1 62 62 TRP CB C 13 30.985 0.3 . 1 . . . A 62 TRP CB . 25848 1 710 . 1 1 62 62 TRP CD1 C 13 126.505 0.3 . 1 . . . A 62 TRP CD1 . 25848 1 711 . 1 1 62 62 TRP CE3 C 13 120.629 0.3 . 1 . . . A 62 TRP CE3 . 25848 1 712 . 1 1 62 62 TRP CZ2 C 13 114.668 0.3 . 1 . . . A 62 TRP CZ2 . 25848 1 713 . 1 1 62 62 TRP CZ3 C 13 121.620 0.3 . 1 . . . A 62 TRP CZ3 . 25848 1 714 . 1 1 62 62 TRP CH2 C 13 124.474 0.3 . 1 . . . A 62 TRP CH2 . 25848 1 715 . 1 1 62 62 TRP N N 15 135.668 0.2 . 1 . . . A 62 TRP N . 25848 1 716 . 1 1 62 62 TRP NE1 N 15 129.170 0.2 . 1 . . . A 62 TRP NE1 . 25848 1 717 . 1 1 63 63 LYS H H 1 8.392 0.02 . 1 . . . A 63 LYS H . 25848 1 718 . 1 1 63 63 LYS HA H 1 4.347 0.02 . 1 . . . A 63 LYS HA . 25848 1 719 . 1 1 63 63 LYS HB2 H 1 1.711 0.02 . 2 . . . A 63 LYS HB2 . 25848 1 720 . 1 1 63 63 LYS HB3 H 1 1.646 0.02 . 2 . . . A 63 LYS HB3 . 25848 1 721 . 1 1 63 63 LYS HG2 H 1 1.288 0.02 . 2 . . . A 63 LYS HG2 . 25848 1 722 . 1 1 63 63 LYS HG3 H 1 1.288 0.02 . 2 . . . A 63 LYS HG3 . 25848 1 723 . 1 1 63 63 LYS HD2 H 1 1.618 0.02 . 2 . . . A 63 LYS HD2 . 25848 1 724 . 1 1 63 63 LYS HD3 H 1 1.618 0.02 . 2 . . . A 63 LYS HD3 . 25848 1 725 . 1 1 63 63 LYS HE2 H 1 2.934 0.02 . 2 . . . A 63 LYS HE2 . 25848 1 726 . 1 1 63 63 LYS HE3 H 1 2.934 0.02 . 2 . . . A 63 LYS HE3 . 25848 1 727 . 1 1 63 63 LYS C C 13 175.409 0.3 . 1 . . . A 63 LYS C . 25848 1 728 . 1 1 63 63 LYS CA C 13 55.621 0.3 . 1 . . . A 63 LYS CA . 25848 1 729 . 1 1 63 63 LYS CB C 13 32.518 0.3 . 1 . . . A 63 LYS CB . 25848 1 730 . 1 1 63 63 LYS CG C 13 24.427 0.3 . 1 . . . A 63 LYS CG . 25848 1 731 . 1 1 63 63 LYS CD C 13 29.142 0.3 . 1 . . . A 63 LYS CD . 25848 1 732 . 1 1 63 63 LYS CE C 13 42.185 0.3 . 1 . . . A 63 LYS CE . 25848 1 733 . 1 1 63 63 LYS N N 15 128.624 0.2 . 1 . . . A 63 LYS N . 25848 1 734 . 1 1 64 64 ARG H H 1 7.877 0.02 . 1 . . . A 64 ARG H . 25848 1 735 . 1 1 64 64 ARG HA H 1 3.935 0.02 . 1 . . . A 64 ARG HA . 25848 1 736 . 1 1 64 64 ARG HB2 H 1 1.408 0.02 . 2 . . . A 64 ARG HB2 . 25848 1 737 . 1 1 64 64 ARG HB3 H 1 1.462 0.02 . 2 . . . A 64 ARG HB3 . 25848 1 738 . 1 1 64 64 ARG HG2 H 1 1.309 0.02 . 2 . . . A 64 ARG HG2 . 25848 1 739 . 1 1 64 64 ARG HG3 H 1 0.888 0.02 . 2 . . . A 64 ARG HG3 . 25848 1 740 . 1 1 64 64 ARG HD2 H 1 2.797 0.02 . 2 . . . A 64 ARG HD2 . 25848 1 741 . 1 1 64 64 ARG HD3 H 1 2.797 0.02 . 2 . . . A 64 ARG HD3 . 25848 1 742 . 1 1 64 64 ARG C C 13 175.704 0.3 . 1 . . . A 64 ARG C . 25848 1 743 . 1 1 64 64 ARG CA C 13 55.854 0.3 . 1 . . . A 64 ARG CA . 25848 1 744 . 1 1 64 64 ARG CB C 13 32.496 0.3 . 1 . . . A 64 ARG CB . 25848 1 745 . 1 1 64 64 ARG CG C 13 26.958 0.3 . 1 . . . A 64 ARG CG . 25848 1 746 . 1 1 64 64 ARG CD C 13 43.801 0.3 . 1 . . . A 64 ARG CD . 25848 1 747 . 1 1 64 64 ARG N N 15 125.507 0.2 . 1 . . . A 64 ARG N . 25848 1 748 . 1 1 65 65 SER H H 1 8.198 0.02 . 1 . . . A 65 SER H . 25848 1 749 . 1 1 65 65 SER HA H 1 4.306 0.02 . 1 . . . A 65 SER HA . 25848 1 750 . 1 1 65 65 SER HB2 H 1 3.883 0.02 . 2 . . . A 65 SER HB2 . 25848 1 751 . 1 1 65 65 SER HB3 H 1 3.858 0.02 . 2 . . . A 65 SER HB3 . 25848 1 752 . 1 1 65 65 SER C C 13 175.289 0.3 . 1 . . . A 65 SER C . 25848 1 753 . 1 1 65 65 SER CA C 13 58.778 0.3 . 1 . . . A 65 SER CA . 25848 1 754 . 1 1 65 65 SER CB C 13 63.667 0.3 . 1 . . . A 65 SER CB . 25848 1 755 . 1 1 65 65 SER N N 15 115.709 0.2 . 1 . . . A 65 SER N . 25848 1 756 . 1 1 66 66 GLY H H 1 8.675 0.02 . 1 . . . A 66 GLY H . 25848 1 757 . 1 1 66 66 GLY HA2 H 1 4.002 0.02 . 2 . . . A 66 GLY HA2 . 25848 1 758 . 1 1 66 66 GLY HA3 H 1 3.743 0.02 . 2 . . . A 66 GLY HA3 . 25848 1 759 . 1 1 66 66 GLY C C 13 174.634 0.3 . 1 . . . A 66 GLY C . 25848 1 760 . 1 1 66 66 GLY CA C 13 46.080 0.3 . 1 . . . A 66 GLY CA . 25848 1 761 . 1 1 66 66 GLY N N 15 110.671 0.2 . 1 . . . A 66 GLY N . 25848 1 762 . 1 1 67 67 ASN H H 1 8.374 0.02 . 1 . . . A 67 ASN H . 25848 1 763 . 1 1 67 67 ASN HA H 1 4.662 0.02 . 1 . . . A 67 ASN HA . 25848 1 764 . 1 1 67 67 ASN HB2 H 1 2.929 0.02 . 2 . . . A 67 ASN HB2 . 25848 1 765 . 1 1 67 67 ASN HB3 H 1 2.832 0.02 . 2 . . . A 67 ASN HB3 . 25848 1 766 . 1 1 67 67 ASN HD21 H 1 7.531 0.02 . 2 . . . A 67 ASN HD21 . 25848 1 767 . 1 1 67 67 ASN HD22 H 1 6.882 0.02 . 2 . . . A 67 ASN HD22 . 25848 1 768 . 1 1 67 67 ASN C C 13 175.108 0.3 . 1 . . . A 67 ASN C . 25848 1 769 . 1 1 67 67 ASN CA C 13 52.755 0.3 . 1 . . . A 67 ASN CA . 25848 1 770 . 1 1 67 67 ASN CB C 13 38.500 0.3 . 1 . . . A 67 ASN CB . 25848 1 771 . 1 1 67 67 ASN N N 15 118.608 0.2 . 1 . . . A 67 ASN N . 25848 1 772 . 1 1 67 67 ASN ND2 N 15 112.136 0.2 . 1 . . . A 67 ASN ND2 . 25848 1 773 . 1 1 68 68 LYS H H 1 7.816 0.02 . 1 . . . A 68 LYS H . 25848 1 774 . 1 1 68 68 LYS HA H 1 4.330 0.02 . 1 . . . A 68 LYS HA . 25848 1 775 . 1 1 68 68 LYS HB2 H 1 1.764 0.02 . 2 . . . A 68 LYS HB2 . 25848 1 776 . 1 1 68 68 LYS HB3 H 1 1.698 0.02 . 2 . . . A 68 LYS HB3 . 25848 1 777 . 1 1 68 68 LYS HG2 H 1 1.460 0.02 . 2 . . . A 68 LYS HG2 . 25848 1 778 . 1 1 68 68 LYS HG3 H 1 1.375 0.02 . 2 . . . A 68 LYS HG3 . 25848 1 779 . 1 1 68 68 LYS HD2 H 1 1.603 0.02 . 2 . . . A 68 LYS HD2 . 25848 1 780 . 1 1 68 68 LYS HD3 H 1 1.603 0.02 . 2 . . . A 68 LYS HD3 . 25848 1 781 . 1 1 68 68 LYS HE2 H 1 2.946 0.02 . 2 . . . A 68 LYS HE2 . 25848 1 782 . 1 1 68 68 LYS HE3 H 1 2.946 0.02 . 2 . . . A 68 LYS HE3 . 25848 1 783 . 1 1 68 68 LYS C C 13 176.405 0.3 . 1 . . . A 68 LYS C . 25848 1 784 . 1 1 68 68 LYS CA C 13 56.407 0.3 . 1 . . . A 68 LYS CA . 25848 1 785 . 1 1 68 68 LYS CB C 13 33.907 0.3 . 1 . . . A 68 LYS CB . 25848 1 786 . 1 1 68 68 LYS CG C 13 25.233 0.3 . 1 . . . A 68 LYS CG . 25848 1 787 . 1 1 68 68 LYS CD C 13 29.172 0.3 . 1 . . . A 68 LYS CD . 25848 1 788 . 1 1 68 68 LYS CE C 13 42.240 0.3 . 1 . . . A 68 LYS CE . 25848 1 789 . 1 1 68 68 LYS N N 15 119.218 0.2 . 1 . . . A 68 LYS N . 25848 1 790 . 1 1 69 69 SER H H 1 8.176 0.02 . 1 . . . A 69 SER H . 25848 1 791 . 1 1 69 69 SER HA H 1 4.615 0.02 . 1 . . . A 69 SER HA . 25848 1 792 . 1 1 69 69 SER HB2 H 1 3.916 0.02 . 2 . . . A 69 SER HB2 . 25848 1 793 . 1 1 69 69 SER HB3 H 1 3.916 0.02 . 2 . . . A 69 SER HB3 . 25848 1 794 . 1 1 69 69 SER C C 13 174.381 0.3 . 1 . . . A 69 SER C . 25848 1 795 . 1 1 69 69 SER CA C 13 57.773 0.3 . 1 . . . A 69 SER CA . 25848 1 796 . 1 1 69 69 SER CB C 13 64.533 0.3 . 1 . . . A 69 SER CB . 25848 1 797 . 1 1 69 69 SER N N 15 115.165 0.2 . 1 . . . A 69 SER N . 25848 1 798 . 1 1 70 70 SER H H 1 9.539 0.02 . 1 . . . A 70 SER H . 25848 1 799 . 1 1 70 70 SER HA H 1 5.011 0.02 . 1 . . . A 70 SER HA . 25848 1 800 . 1 1 70 70 SER HB2 H 1 3.712 0.02 . 2 . . . A 70 SER HB2 . 25848 1 801 . 1 1 70 70 SER HB3 H 1 3.447 0.02 . 2 . . . A 70 SER HB3 . 25848 1 802 . 1 1 70 70 SER C C 13 175.256 0.3 . 1 . . . A 70 SER C . 25848 1 803 . 1 1 70 70 SER CA C 13 58.455 0.3 . 1 . . . A 70 SER CA . 25848 1 804 . 1 1 70 70 SER CB C 13 63.987 0.3 . 1 . . . A 70 SER CB . 25848 1 805 . 1 1 70 70 SER N N 15 121.583 0.2 . 1 . . . A 70 SER N . 25848 1 806 . 1 1 71 71 VAL H H 1 8.502 0.02 . 1 . . . A 71 VAL H . 25848 1 807 . 1 1 71 71 VAL HA H 1 5.338 0.02 . 1 . . . A 71 VAL HA . 25848 1 808 . 1 1 71 71 VAL HB H 1 1.892 0.02 . 1 . . . A 71 VAL HB . 25848 1 809 . 1 1 71 71 VAL HG11 H 1 0.836 0.02 . 2 . . . A 71 VAL HG11 . 25848 1 810 . 1 1 71 71 VAL HG12 H 1 0.836 0.02 . 2 . . . A 71 VAL HG12 . 25848 1 811 . 1 1 71 71 VAL HG13 H 1 0.836 0.02 . 2 . . . A 71 VAL HG13 . 25848 1 812 . 1 1 71 71 VAL HG21 H 1 1.125 0.02 . 2 . . . A 71 VAL HG21 . 25848 1 813 . 1 1 71 71 VAL HG22 H 1 1.125 0.02 . 2 . . . A 71 VAL HG22 . 25848 1 814 . 1 1 71 71 VAL HG23 H 1 1.125 0.02 . 2 . . . A 71 VAL HG23 . 25848 1 815 . 1 1 71 71 VAL C C 13 176.220 0.3 . 1 . . . A 71 VAL C . 25848 1 816 . 1 1 71 71 VAL CA C 13 58.655 0.3 . 1 . . . A 71 VAL CA . 25848 1 817 . 1 1 71 71 VAL CB C 13 37.422 0.3 . 1 . . . A 71 VAL CB . 25848 1 818 . 1 1 71 71 VAL CG1 C 13 22.047 0.3 . 2 . . . A 71 VAL CG1 . 25848 1 819 . 1 1 71 71 VAL CG2 C 13 18.558 0.3 . 2 . . . A 71 VAL CG2 . 25848 1 820 . 1 1 71 71 VAL N N 15 115.977 0.2 . 1 . . . A 71 VAL N . 25848 1 821 . 1 1 72 72 CYS H H 1 8.557 0.02 . 1 . . . A 72 CYS H . 25848 1 822 . 1 1 72 72 CYS HA H 1 5.025 0.02 . 1 . . . A 72 CYS HA . 25848 1 823 . 1 1 72 72 CYS HB2 H 1 2.855 0.02 . 2 . . . A 72 CYS HB2 . 25848 1 824 . 1 1 72 72 CYS HB3 H 1 2.552 0.02 . 2 . . . A 72 CYS HB3 . 25848 1 825 . 1 1 72 72 CYS C C 13 174.142 0.3 . 1 . . . A 72 CYS C . 25848 1 826 . 1 1 72 72 CYS CA C 13 54.465 0.3 . 1 . . . A 72 CYS CA . 25848 1 827 . 1 1 72 72 CYS CB C 13 38.458 0.3 . 1 . . . A 72 CYS CB . 25848 1 828 . 1 1 72 72 CYS N N 15 120.794 0.2 . 1 . . . A 72 CYS N . 25848 1 829 . 1 1 73 73 ALA H H 1 9.629 0.02 . 1 . . . A 73 ALA H . 25848 1 830 . 1 1 73 73 ALA HA H 1 4.460 0.02 . 1 . . . A 73 ALA HA . 25848 1 831 . 1 1 73 73 ALA HB1 H 1 1.331 0.02 . 1 . . . A 73 ALA HB1 . 25848 1 832 . 1 1 73 73 ALA HB2 H 1 1.331 0.02 . 1 . . . A 73 ALA HB2 . 25848 1 833 . 1 1 73 73 ALA HB3 H 1 1.331 0.02 . 1 . . . A 73 ALA HB3 . 25848 1 834 . 1 1 73 73 ALA CA C 13 49.597 0.3 . 1 . . . A 73 ALA CA . 25848 1 835 . 1 1 73 73 ALA CB C 13 21.534 0.3 . 1 . . . A 73 ALA CB . 25848 1 836 . 1 1 73 73 ALA N N 15 130.318 0.2 . 1 . . . A 73 ALA N . 25848 1 837 . 1 1 74 74 PRO HA H 1 4.500 0.02 . 1 . . . A 74 PRO HA . 25848 1 838 . 1 1 74 74 PRO HB2 H 1 1.838 0.02 . 2 . . . A 74 PRO HB2 . 25848 1 839 . 1 1 74 74 PRO HB3 H 1 2.166 0.02 . 2 . . . A 74 PRO HB3 . 25848 1 840 . 1 1 74 74 PRO HG2 H 1 2.049 0.02 . 2 . . . A 74 PRO HG2 . 25848 1 841 . 1 1 74 74 PRO HG3 H 1 1.667 0.02 . 2 . . . A 74 PRO HG3 . 25848 1 842 . 1 1 74 74 PRO HD2 H 1 3.399 0.02 . 2 . . . A 74 PRO HD2 . 25848 1 843 . 1 1 74 74 PRO HD3 H 1 2.759 0.02 . 2 . . . A 74 PRO HD3 . 25848 1 844 . 1 1 74 74 PRO C C 13 176.504 0.3 . 1 . . . A 74 PRO C . 25848 1 845 . 1 1 74 74 PRO CA C 13 63.219 0.3 . 1 . . . A 74 PRO CA . 25848 1 846 . 1 1 74 74 PRO CB C 13 31.903 0.3 . 1 . . . A 74 PRO CB . 25848 1 847 . 1 1 74 74 PRO CG C 13 27.598 0.3 . 1 . . . A 74 PRO CG . 25848 1 848 . 1 1 74 74 PRO CD C 13 50.312 0.3 . 1 . . . A 74 PRO CD . 25848 1 849 . 1 1 75 75 ILE H H 1 7.769 0.02 . 1 . . . A 75 ILE H . 25848 1 850 . 1 1 75 75 ILE HA H 1 3.944 0.02 . 1 . . . A 75 ILE HA . 25848 1 851 . 1 1 75 75 ILE HB H 1 1.639 0.02 . 1 . . . A 75 ILE HB . 25848 1 852 . 1 1 75 75 ILE HG12 H 1 0.904 0.02 . 2 . . . A 75 ILE HG12 . 25848 1 853 . 1 1 75 75 ILE HG13 H 1 1.284 0.02 . 2 . . . A 75 ILE HG13 . 25848 1 854 . 1 1 75 75 ILE HG21 H 1 0.777 0.02 . 1 . . . A 75 ILE HG21 . 25848 1 855 . 1 1 75 75 ILE HG22 H 1 0.777 0.02 . 1 . . . A 75 ILE HG22 . 25848 1 856 . 1 1 75 75 ILE HG23 H 1 0.777 0.02 . 1 . . . A 75 ILE HG23 . 25848 1 857 . 1 1 75 75 ILE HD11 H 1 0.708 0.02 . 1 . . . A 75 ILE HD11 . 25848 1 858 . 1 1 75 75 ILE HD12 H 1 0.708 0.02 . 1 . . . A 75 ILE HD12 . 25848 1 859 . 1 1 75 75 ILE HD13 H 1 0.708 0.02 . 1 . . . A 75 ILE HD13 . 25848 1 860 . 1 1 75 75 ILE C C 13 175.793 0.3 . 1 . . . A 75 ILE C . 25848 1 861 . 1 1 75 75 ILE CA C 13 62.346 0.3 . 1 . . . A 75 ILE CA . 25848 1 862 . 1 1 75 75 ILE CB C 13 38.969 0.3 . 1 . . . A 75 ILE CB . 25848 1 863 . 1 1 75 75 ILE CG1 C 13 27.905 0.3 . 1 . . . A 75 ILE CG1 . 25848 1 864 . 1 1 75 75 ILE CG2 C 13 17.465 0.3 . 1 . . . A 75 ILE CG2 . 25848 1 865 . 1 1 75 75 ILE CD1 C 13 13.647 0.3 . 1 . . . A 75 ILE CD1 . 25848 1 866 . 1 1 75 75 ILE N N 15 122.019 0.2 . 1 . . . A 75 ILE N . 25848 1 867 . 1 1 76 76 THR H H 1 7.683 0.02 . 1 . . . A 76 THR H . 25848 1 868 . 1 1 76 76 THR HA H 1 4.116 0.02 . 1 . . . A 76 THR HA . 25848 1 869 . 1 1 76 76 THR HB H 1 4.137 0.02 . 1 . . . A 76 THR HB . 25848 1 870 . 1 1 76 76 THR HG21 H 1 1.092 0.02 . 1 . . . A 76 THR HG21 . 25848 1 871 . 1 1 76 76 THR HG22 H 1 1.092 0.02 . 1 . . . A 76 THR HG22 . 25848 1 872 . 1 1 76 76 THR HG23 H 1 1.092 0.02 . 1 . . . A 76 THR HG23 . 25848 1 873 . 1 1 76 76 THR CA C 13 63.035 0.3 . 1 . . . A 76 THR CA . 25848 1 874 . 1 1 76 76 THR CB C 13 70.801 0.3 . 1 . . . A 76 THR CB . 25848 1 875 . 1 1 76 76 THR CG2 C 13 21.742 0.3 . 1 . . . A 76 THR CG2 . 25848 1 876 . 1 1 76 76 THR N N 15 122.950 0.2 . 1 . . . A 76 THR N . 25848 1 stop_ save_