data_19657 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19657 _Entry.Title ; Solution Structure of Penicillium Antifungal Protein PAF ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-05 _Entry.Accession_date 2013-12-05 _Entry.Last_release_date 2014-12-08 _Entry.Original_release_date 2014-12-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details 'Re-refined structure of Penicillium Antifungal Protein (PAF).' _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.Entry_ID 1 Adam Fizil . . . 19657 2 Gyula Batta . . . 19657 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' . 19657 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID antifungal . 19657 basic . 19657 chrysogenum . 19657 disulfide . 19657 penicillium . 19657 stable . 19657 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19657 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 203 19657 '15N chemical shifts' 59 19657 '1H chemical shifts' 329 19657 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 . . 2014-12-08 2013-12-05 original author . 19657 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MHV 'BMRB Entry Tracking System' 19657 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19657 _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 'NMR Analysis of Constrained Cold and Heat Unfolding of the Antifungal Disulfide Protein PAF: 15N-CEST Reveals Hidden Conformers' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _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.Entry_ID _Citation_author.Citation_ID 1 Adam Fizil . . . 19657 1 2 Zoltan Gaspari . . . 19657 1 3 Terezia Barna . . . 19657 1 4 Florentine Marx . . . 19657 1 5 Gyula Batta . . . 19657 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19657 _Assembly.ID 1 _Assembly.Name 'Penicillium Antifungal Protein PAF' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Penicillium Antifungal Protein PAF' 1 $entity A . yes native no no . . . 19657 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 19657 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . 19657 1 3 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 54 54 SG . . . . . . . . . . 19657 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19657 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AKYTGKCTKSKNECKYKNDA GKDTFIKCPKFDNKKCTKDN NKCTVDTYNNAVDCD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 55 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state '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 6263.131 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16087 . PAF . . . . . 100.00 55 100.00 100.00 2.56e-27 . . . . 19657 1 2 no PDB 2KCN . "Solution Structure Of The Antifungal Protein Paf From Penicillium Chrysogenum" . . . . . 100.00 55 100.00 100.00 2.56e-27 . . . . 19657 1 3 no PDB 2MHV . "Solution Structure Of Penicillium Antifungal Protein Paf" . . . . . 100.00 55 100.00 100.00 2.56e-27 . . . . 19657 1 4 no EMBL CAP86946 . "Pc24g00380 [Penicillium rubens Wisconsin 54-1255]" . . . . . 100.00 92 100.00 100.00 1.29e-28 . . . . 19657 1 5 no EMBL CDM32600 . "Antifungal protein [Penicillium roqueforti FM164]" . . . . . 100.00 92 100.00 100.00 1.29e-28 . . . . 19657 1 6 no GB AAA92718 . "antifungal protein [Penicillium chrysogenum]" . . . . . 100.00 92 100.00 100.00 1.29e-28 . . . . 19657 1 7 no GB ABE96639 . "antifungal protein [Penicillium chrysogenum]" . . . . . 100.00 92 100.00 100.00 1.29e-28 . . . . 19657 1 8 no GB ABE96640 . "antifungal protein [Penicillium chrysogenum]" . . . . . 100.00 92 100.00 100.00 1.29e-28 . . . . 19657 1 9 no PRF 2204241A . "paf gene" . . . . . 100.00 92 100.00 100.00 1.29e-28 . . . . 19657 1 10 no REF XP_002566698 . "Pc24g00380 [Penicillium rubens Wisconsin 54-1255]" . . . . . 100.00 92 100.00 100.00 1.29e-28 . . . . 19657 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ALA . 19657 1 2 2 LYS . 19657 1 3 3 TYR . 19657 1 4 4 THR . 19657 1 5 5 GLY . 19657 1 6 6 LYS . 19657 1 7 7 CYS . 19657 1 8 8 THR . 19657 1 9 9 LYS . 19657 1 10 10 SER . 19657 1 11 11 LYS . 19657 1 12 12 ASN . 19657 1 13 13 GLU . 19657 1 14 14 CYS . 19657 1 15 15 LYS . 19657 1 16 16 TYR . 19657 1 17 17 LYS . 19657 1 18 18 ASN . 19657 1 19 19 ASP . 19657 1 20 20 ALA . 19657 1 21 21 GLY . 19657 1 22 22 LYS . 19657 1 23 23 ASP . 19657 1 24 24 THR . 19657 1 25 25 PHE . 19657 1 26 26 ILE . 19657 1 27 27 LYS . 19657 1 28 28 CYS . 19657 1 29 29 PRO . 19657 1 30 30 LYS . 19657 1 31 31 PHE . 19657 1 32 32 ASP . 19657 1 33 33 ASN . 19657 1 34 34 LYS . 19657 1 35 35 LYS . 19657 1 36 36 CYS . 19657 1 37 37 THR . 19657 1 38 38 LYS . 19657 1 39 39 ASP . 19657 1 40 40 ASN . 19657 1 41 41 ASN . 19657 1 42 42 LYS . 19657 1 43 43 CYS . 19657 1 44 44 THR . 19657 1 45 45 VAL . 19657 1 46 46 ASP . 19657 1 47 47 THR . 19657 1 48 48 TYR . 19657 1 49 49 ASN . 19657 1 50 50 ASN . 19657 1 51 51 ALA . 19657 1 52 52 VAL . 19657 1 53 53 ASP . 19657 1 54 54 CYS . 19657 1 55 55 ASP . 19657 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 19657 1 . LYS 2 2 19657 1 . TYR 3 3 19657 1 . THR 4 4 19657 1 . GLY 5 5 19657 1 . LYS 6 6 19657 1 . CYS 7 7 19657 1 . THR 8 8 19657 1 . LYS 9 9 19657 1 . SER 10 10 19657 1 . LYS 11 11 19657 1 . ASN 12 12 19657 1 . GLU 13 13 19657 1 . CYS 14 14 19657 1 . LYS 15 15 19657 1 . TYR 16 16 19657 1 . LYS 17 17 19657 1 . ASN 18 18 19657 1 . ASP 19 19 19657 1 . ALA 20 20 19657 1 . GLY 21 21 19657 1 . LYS 22 22 19657 1 . ASP 23 23 19657 1 . THR 24 24 19657 1 . PHE 25 25 19657 1 . ILE 26 26 19657 1 . LYS 27 27 19657 1 . CYS 28 28 19657 1 . PRO 29 29 19657 1 . LYS 30 30 19657 1 . PHE 31 31 19657 1 . ASP 32 32 19657 1 . ASN 33 33 19657 1 . LYS 34 34 19657 1 . LYS 35 35 19657 1 . CYS 36 36 19657 1 . THR 37 37 19657 1 . LYS 38 38 19657 1 . ASP 39 39 19657 1 . ASN 40 40 19657 1 . ASN 41 41 19657 1 . LYS 42 42 19657 1 . CYS 43 43 19657 1 . THR 44 44 19657 1 . VAL 45 45 19657 1 . ASP 46 46 19657 1 . THR 47 47 19657 1 . TYR 48 48 19657 1 . ASN 49 49 19657 1 . ASN 50 50 19657 1 . ALA 51 51 19657 1 . VAL 52 52 19657 1 . ASP 53 53 19657 1 . CYS 54 54 19657 1 . ASP 55 55 19657 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 19657 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 5076 organism . 'Penicillium chrysogenum' ascomycetes . . Eukaryota Fungi Penicillium chrysogenum 'Penicillium chrysogenum' . . . . . . . . . . . . . . . . . 'The natural source of PAF is not E. coli, but Penicillium chrysogenum.' . . 19657 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 19657 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'purified from the natural source' 'Escherichia coli' . . . Escherichia coli 'Penicillium chrysogenum' . . . . . . . . . . . . . . . . . . . 'The host organism is Penicillium chrysogenum.' . . 19657 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19657 _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 'sodium phosphate' 'natural abundance' . . 1 $entity . . 10 . . mM 0.1 . . . 19657 1 2 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM 0.1 . . . 19657 1 3 entity '[U-99% 13C; U-99% 15N]' . . . . . . 1.7 . . mM 0.1 . . . 19657 1 4 'sodium azide' 'natural abundance' . . . . . . 0.6 . . mM 0.1 . . . 19657 1 5 H2O 'natural abundance' . . . . . . 10 . . % . . . . 19657 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19657 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 19657 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.025 0.1 M 19657 1 pH 6.0 0.1 pH 19657 1 pressure 1 . atm 19657 1 temperature 298 0.1 K 19657 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19657 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19657 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19657 1 processing 19657 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19657 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19657 2 'Herrmann, Guntert and Wuthrich' . . 19657 2 'Keller and Wuthrich' . . 19657 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19657 2 'peak picking' 19657 2 'structure solution' 19657 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19657 _Software.ID 3 _Software.Name TALOS _Software.Version TALOS+ _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19657 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19657 3 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 19657 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'for the acquisition of spectra for chemical shift assignment' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19657 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'for the acquisition of 13C-edited and 15N-edited NOESY spectra' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19657 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 'for the acquisition of spectra for chemical shift assignment' . . 19657 1 2 spectrometer_2 Bruker Avance . 700 'for the acquisition of 13C-edited and 15N-edited NOESY spectra' . . 19657 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 19657 _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 . . . . . . . . . . . . . . . . 19657 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19657 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19657 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19657 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19657 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19657 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19657 1 8 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19657 1 9 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19657 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19657 1 11 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19657 1 12 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19657 1 13 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19657 1 14 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19657 1 15 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19657 1 16 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19657 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 19657 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19657 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19657 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19657 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 19657 _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' . . . 19657 1 2 '2D 1H-13C HSQC' . . . 19657 1 4 '3D CBCA(CO)NH' . . . 19657 1 5 '3D HNCO' . . . 19657 1 6 '3D HNCA' . . . 19657 1 7 '3D HBHA(CO)NH' . . . 19657 1 8 '3D HN(CO)CA' . . . 19657 1 9 '3D H(CCO)NH' . . . 19657 1 10 '3D HCCH-TOCSY' . . . 19657 1 11 '3D HNHA' . . . 19657 1 13 '3D 1H-15N TOCSY' . . . 19657 1 14 '3D HCCH-COSY' . . . 19657 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CYANA . . 19657 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 ALA HA H 1 3.879 0.020 . 1 . . . . 1 ALA HA . 19657 1 2 . 1 1 1 1 ALA HB1 H 1 1.255 0.020 . 1 . . . . 1 ALA QB . 19657 1 3 . 1 1 1 1 ALA HB2 H 1 1.255 0.020 . 1 . . . . 1 ALA QB . 19657 1 4 . 1 1 1 1 ALA HB3 H 1 1.255 0.020 . 1 . . . . 1 ALA QB . 19657 1 5 . 1 1 1 1 ALA CA C 13 51.812 0.300 . 1 . . . . 1 ALA CA . 19657 1 6 . 1 1 1 1 ALA CB C 13 19.757 0.300 . 1 . . . . 1 ALA CB . 19657 1 7 . 1 1 2 2 LYS H H 1 8.180 0.020 . 1 . . . . 2 LYS H . 19657 1 8 . 1 1 2 2 LYS HA H 1 5.249 0.020 . 1 . . . . 2 LYS HA . 19657 1 9 . 1 1 2 2 LYS HB2 H 1 1.559 0.020 . 2 . . . . 2 LYS HB2 . 19657 1 10 . 1 1 2 2 LYS HB3 H 1 1.444 0.020 . 2 . . . . 2 LYS HB3 . 19657 1 11 . 1 1 2 2 LYS HG2 H 1 1.244 0.020 . 2 . . . . 2 LYS HG2 . 19657 1 12 . 1 1 2 2 LYS HG3 H 1 1.144 0.020 . 2 . . . . 2 LYS HG3 . 19657 1 13 . 1 1 2 2 LYS HE2 H 1 2.877 0.020 . 2 . . . . 2 LYS HE2 . 19657 1 14 . 1 1 2 2 LYS HE3 H 1 2.818 0.020 . 2 . . . . 2 LYS HE3 . 19657 1 15 . 1 1 2 2 LYS C C 13 175.562 0.300 . 1 . . . . 2 LYS C . 19657 1 16 . 1 1 2 2 LYS CA C 13 54.839 0.300 . 1 . . . . 2 LYS CA . 19657 1 17 . 1 1 2 2 LYS CB C 13 34.358 0.300 . 1 . . . . 2 LYS CB . 19657 1 18 . 1 1 2 2 LYS CG C 13 25.085 0.300 . 1 . . . . 2 LYS CG . 19657 1 19 . 1 1 2 2 LYS CE C 13 42.023 0.300 . 1 . . . . 2 LYS CE . 19657 1 20 . 1 1 2 2 LYS N N 15 119.803 0.300 . 1 . . . . 2 LYS N . 19657 1 21 . 1 1 3 3 TYR H H 1 8.951 0.020 . 1 . . . . 3 TYR H . 19657 1 22 . 1 1 3 3 TYR HA H 1 4.796 0.020 . 1 . . . . 3 TYR HA . 19657 1 23 . 1 1 3 3 TYR HB2 H 1 2.794 0.020 . 2 . . . . 3 TYR HB2 . 19657 1 24 . 1 1 3 3 TYR HB3 H 1 1.828 0.020 . 2 . . . . 3 TYR HB3 . 19657 1 25 . 1 1 3 3 TYR HD1 H 1 6.890 0.020 . 3 . . . . 3 TYR QD . 19657 1 26 . 1 1 3 3 TYR HD2 H 1 6.890 0.020 . 3 . . . . 3 TYR QD . 19657 1 27 . 1 1 3 3 TYR HE1 H 1 6.736 0.020 . 3 . . . . 3 TYR QE . 19657 1 28 . 1 1 3 3 TYR HE2 H 1 6.736 0.020 . 3 . . . . 3 TYR QE . 19657 1 29 . 1 1 3 3 TYR C C 13 175.173 0.300 . 1 . . . . 3 TYR C . 19657 1 30 . 1 1 3 3 TYR CA C 13 56.391 0.300 . 1 . . . . 3 TYR CA . 19657 1 31 . 1 1 3 3 TYR CB C 13 42.340 0.300 . 1 . . . . 3 TYR CB . 19657 1 32 . 1 1 3 3 TYR N N 15 122.744 0.300 . 1 . . . . 3 TYR N . 19657 1 33 . 1 1 4 4 THR H H 1 8.870 0.020 . 1 . . . . 4 THR H . 19657 1 34 . 1 1 4 4 THR HA H 1 5.012 0.020 . 1 . . . . 4 THR HA . 19657 1 35 . 1 1 4 4 THR HB H 1 4.057 0.020 . 1 . . . . 4 THR HB . 19657 1 36 . 1 1 4 4 THR HG21 H 1 1.294 0.020 . 1 . . . . 4 THR QG2 . 19657 1 37 . 1 1 4 4 THR HG22 H 1 1.294 0.020 . 1 . . . . 4 THR QG2 . 19657 1 38 . 1 1 4 4 THR HG23 H 1 1.294 0.020 . 1 . . . . 4 THR QG2 . 19657 1 39 . 1 1 4 4 THR C C 13 174.139 0.300 . 1 . . . . 4 THR C . 19657 1 40 . 1 1 4 4 THR CA C 13 61.458 0.300 . 1 . . . . 4 THR CA . 19657 1 41 . 1 1 4 4 THR CB C 13 70.487 0.300 . 1 . . . . 4 THR CB . 19657 1 42 . 1 1 4 4 THR N N 15 117.010 0.300 . 1 . . . . 4 THR N . 19657 1 43 . 1 1 5 5 GLY H H 1 9.116 0.020 . 1 . . . . 5 GLY H . 19657 1 44 . 1 1 5 5 GLY HA2 H 1 4.624 0.020 . 2 . . . . 5 GLY HA2 . 19657 1 45 . 1 1 5 5 GLY HA3 H 1 3.976 0.020 . 2 . . . . 5 GLY HA3 . 19657 1 46 . 1 1 5 5 GLY C C 13 174.155 0.300 . 1 . . . . 5 GLY C . 19657 1 47 . 1 1 5 5 GLY CA C 13 44.716 0.300 . 1 . . . . 5 GLY CA . 19657 1 48 . 1 1 5 5 GLY N N 15 115.340 0.300 . 1 . . . . 5 GLY N . 19657 1 49 . 1 1 6 6 LYS H H 1 8.408 0.020 . 1 . . . . 6 LYS H . 19657 1 50 . 1 1 6 6 LYS HA H 1 5.389 0.020 . 1 . . . . 6 LYS HA . 19657 1 51 . 1 1 6 6 LYS HB2 H 1 1.560 0.020 . 2 . . . . 6 LYS QB . 19657 1 52 . 1 1 6 6 LYS HB3 H 1 1.560 0.020 . 2 . . . . 6 LYS QB . 19657 1 53 . 1 1 6 6 LYS HG2 H 1 1.366 0.020 . 2 . . . . 6 LYS HG2 . 19657 1 54 . 1 1 6 6 LYS HG3 H 1 1.306 0.020 . 2 . . . . 6 LYS HG3 . 19657 1 55 . 1 1 6 6 LYS HE2 H 1 2.906 0.020 . 2 . . . . 6 LYS QE . 19657 1 56 . 1 1 6 6 LYS HE3 H 1 2.906 0.020 . 2 . . . . 6 LYS QE . 19657 1 57 . 1 1 6 6 LYS C C 13 176.812 0.300 . 1 . . . . 6 LYS C . 19657 1 58 . 1 1 6 6 LYS CA C 13 54.294 0.300 . 1 . . . . 6 LYS CA . 19657 1 59 . 1 1 6 6 LYS CB C 13 37.647 0.300 . 1 . . . . 6 LYS CB . 19657 1 60 . 1 1 6 6 LYS CG C 13 29.353 0.300 . 1 . . . . 6 LYS CG . 19657 1 61 . 1 1 6 6 LYS CD C 13 25.153 0.300 . 1 . . . . 6 LYS CD . 19657 1 62 . 1 1 6 6 LYS CE C 13 42.158 0.300 . 1 . . . . 6 LYS CE . 19657 1 63 . 1 1 6 6 LYS N N 15 121.120 0.300 . 1 . . . . 6 LYS N . 19657 1 64 . 1 1 7 7 CYS H H 1 9.795 0.020 . 1 . . . . 7 CYS H . 19657 1 65 . 1 1 7 7 CYS HA H 1 6.332 0.020 . 1 . . . . 7 CYS HA . 19657 1 66 . 1 1 7 7 CYS HB2 H 1 3.350 0.020 . 2 . . . . 7 CYS HB2 . 19657 1 67 . 1 1 7 7 CYS HB3 H 1 2.861 0.020 . 2 . . . . 7 CYS HB3 . 19657 1 68 . 1 1 7 7 CYS C C 13 172.285 0.300 . 1 . . . . 7 CYS C . 19657 1 69 . 1 1 7 7 CYS CA C 13 53.060 0.300 . 1 . . . . 7 CYS CA . 19657 1 70 . 1 1 7 7 CYS CB C 13 45.295 0.300 . 1 . . . . 7 CYS CB . 19657 1 71 . 1 1 7 7 CYS N N 15 122.530 0.300 . 1 . . . . 7 CYS N . 19657 1 72 . 1 1 8 8 THR H H 1 8.630 0.020 . 1 . . . . 8 THR H . 19657 1 73 . 1 1 8 8 THR HA H 1 4.690 0.020 . 1 . . . . 8 THR HA . 19657 1 74 . 1 1 8 8 THR HB H 1 4.112 0.020 . 1 . . . . 8 THR HB . 19657 1 75 . 1 1 8 8 THR HG21 H 1 1.271 0.020 . 1 . . . . 8 THR QG2 . 19657 1 76 . 1 1 8 8 THR HG22 H 1 1.271 0.020 . 1 . . . . 8 THR QG2 . 19657 1 77 . 1 1 8 8 THR HG23 H 1 1.271 0.020 . 1 . . . . 8 THR QG2 . 19657 1 78 . 1 1 8 8 THR C C 13 174.698 0.300 . 1 . . . . 8 THR C . 19657 1 79 . 1 1 8 8 THR CA C 13 59.941 0.300 . 1 . . . . 8 THR CA . 19657 1 80 . 1 1 8 8 THR CB C 13 71.258 0.300 . 1 . . . . 8 THR CB . 19657 1 81 . 1 1 8 8 THR CG2 C 13 21.917 0.300 . 1 . . . . 8 THR CG2 . 19657 1 82 . 1 1 8 8 THR N N 15 112.909 0.300 . 1 . . . . 8 THR N . 19657 1 83 . 1 1 9 9 LYS H H 1 8.916 0.020 . 1 . . . . 9 LYS H . 19657 1 84 . 1 1 9 9 LYS HA H 1 3.558 0.020 . 1 . . . . 9 LYS HA . 19657 1 85 . 1 1 9 9 LYS HB2 H 1 1.718 0.020 . 2 . . . . 9 LYS HB2 . 19657 1 86 . 1 1 9 9 LYS HB3 H 1 1.197 0.020 . 2 . . . . 9 LYS HB3 . 19657 1 87 . 1 1 9 9 LYS HG2 H 1 1.239 0.020 . 2 . . . . 9 LYS QG . 19657 1 88 . 1 1 9 9 LYS HG3 H 1 1.239 0.020 . 2 . . . . 9 LYS QG . 19657 1 89 . 1 1 9 9 LYS HD2 H 1 1.463 0.020 . 2 . . . . 9 LYS QD . 19657 1 90 . 1 1 9 9 LYS HD3 H 1 1.463 0.020 . 2 . . . . 9 LYS QD . 19657 1 91 . 1 1 9 9 LYS HE2 H 1 2.873 0.020 . 2 . . . . 9 LYS QE . 19657 1 92 . 1 1 9 9 LYS HE3 H 1 2.873 0.020 . 2 . . . . 9 LYS QE . 19657 1 93 . 1 1 9 9 LYS C C 13 179.347 0.300 . 1 . . . . 9 LYS C . 19657 1 94 . 1 1 9 9 LYS CA C 13 59.846 0.300 . 1 . . . . 9 LYS CA . 19657 1 95 . 1 1 9 9 LYS CB C 13 33.729 0.300 . 1 . . . . 9 LYS CB . 19657 1 96 . 1 1 9 9 LYS CG C 13 24.359 0.300 . 1 . . . . 9 LYS CG . 19657 1 97 . 1 1 9 9 LYS CD C 13 29.548 0.300 . 1 . . . . 9 LYS CD . 19657 1 98 . 1 1 9 9 LYS CE C 13 41.971 0.300 . 1 . . . . 9 LYS CE . 19657 1 99 . 1 1 9 9 LYS N N 15 127.151 0.300 . 1 . . . . 9 LYS N . 19657 1 100 . 1 1 10 10 SER H H 1 9.391 0.020 . 1 . . . . 10 SER H . 19657 1 101 . 1 1 10 10 SER HB2 H 1 3.869 0.020 . 2 . . . . 10 SER QB . 19657 1 102 . 1 1 10 10 SER HB3 H 1 3.869 0.020 . 2 . . . . 10 SER QB . 19657 1 103 . 1 1 10 10 SER C C 13 178.824 0.300 . 1 . . . . 10 SER C . 19657 1 104 . 1 1 10 10 SER CA C 13 61.695 0.300 . 1 . . . . 10 SER CA . 19657 1 105 . 1 1 10 10 SER N N 15 116.323 0.300 . 1 . . . . 10 SER N . 19657 1 106 . 1 1 11 11 LYS H H 1 7.079 0.020 . 1 . . . . 11 LYS H . 19657 1 107 . 1 1 11 11 LYS HA H 1 4.151 0.020 . 1 . . . . 11 LYS HA . 19657 1 108 . 1 1 11 11 LYS HB2 H 1 1.670 0.020 . 2 . . . . 11 LYS HB2 . 19657 1 109 . 1 1 11 11 LYS HB3 H 1 1.357 0.020 . 2 . . . . 11 LYS HB3 . 19657 1 110 . 1 1 11 11 LYS C C 13 175.677 0.300 . 1 . . . . 11 LYS C . 19657 1 111 . 1 1 11 11 LYS CA C 13 56.012 0.300 . 1 . . . . 11 LYS CA . 19657 1 112 . 1 1 11 11 LYS CB C 13 33.200 0.300 . 1 . . . . 11 LYS CB . 19657 1 113 . 1 1 11 11 LYS CG C 13 24.818 0.300 . 1 . . . . 11 LYS CG . 19657 1 114 . 1 1 11 11 LYS CD C 13 29.136 0.300 . 1 . . . . 11 LYS CD . 19657 1 115 . 1 1 11 11 LYS CE C 13 41.902 0.300 . 1 . . . . 11 LYS CE . 19657 1 116 . 1 1 11 11 LYS N N 15 116.908 0.300 . 1 . . . . 11 LYS N . 19657 1 117 . 1 1 12 12 ASN H H 1 7.589 0.020 . 1 . . . . 12 ASN H . 19657 1 118 . 1 1 12 12 ASN HA H 1 4.585 0.020 . 1 . . . . 12 ASN HA . 19657 1 119 . 1 1 12 12 ASN HB2 H 1 3.169 0.020 . 2 . . . . 12 ASN HB2 . 19657 1 120 . 1 1 12 12 ASN HB3 H 1 2.245 0.020 . 2 . . . . 12 ASN HB3 . 19657 1 121 . 1 1 12 12 ASN HD21 H 1 6.974 0.020 . 2 . . . . 12 ASN HD21 . 19657 1 122 . 1 1 12 12 ASN HD22 H 1 6.166 0.020 . 2 . . . . 12 ASN HD22 . 19657 1 123 . 1 1 12 12 ASN C C 13 174.061 0.300 . 1 . . . . 12 ASN C . 19657 1 124 . 1 1 12 12 ASN CA C 13 53.524 0.300 . 1 . . . . 12 ASN CA . 19657 1 125 . 1 1 12 12 ASN CB C 13 37.133 0.300 . 1 . . . . 12 ASN CB . 19657 1 126 . 1 1 12 12 ASN N N 15 120.313 0.300 . 1 . . . . 12 ASN N . 19657 1 127 . 1 1 12 12 ASN ND2 N 15 110.413 0.300 . 1 . . . . 12 ASN ND2 . 19657 1 128 . 1 1 13 13 GLU H H 1 7.237 0.020 . 1 . . . . 13 GLU H . 19657 1 129 . 1 1 13 13 GLU HA H 1 4.874 0.020 . 1 . . . . 13 GLU HA . 19657 1 130 . 1 1 13 13 GLU HB2 H 1 1.723 0.020 . 2 . . . . 13 GLU QB . 19657 1 131 . 1 1 13 13 GLU HB3 H 1 1.723 0.020 . 2 . . . . 13 GLU QB . 19657 1 132 . 1 1 13 13 GLU HG2 H 1 2.061 0.020 . 2 . . . . 13 GLU HG2 . 19657 1 133 . 1 1 13 13 GLU HG3 H 1 1.934 0.020 . 2 . . . . 13 GLU HG3 . 19657 1 134 . 1 1 13 13 GLU C C 13 173.579 0.300 . 1 . . . . 13 GLU C . 19657 1 135 . 1 1 13 13 GLU CA C 13 54.679 0.300 . 1 . . . . 13 GLU CA . 19657 1 136 . 1 1 13 13 GLU CB C 13 36.423 0.300 . 1 . . . . 13 GLU CB . 19657 1 137 . 1 1 13 13 GLU CG C 13 41.010 0.300 . 1 . . . . 13 GLU CG . 19657 1 138 . 1 1 13 13 GLU N N 15 114.653 0.300 . 1 . . . . 13 GLU N . 19657 1 139 . 1 1 14 14 CYS H H 1 9.637 0.020 . 1 . . . . 14 CYS H . 19657 1 140 . 1 1 14 14 CYS HA H 1 4.632 0.020 . 1 . . . . 14 CYS HA . 19657 1 141 . 1 1 14 14 CYS HB2 H 1 2.873 0.020 . 2 . . . . 14 CYS HB2 . 19657 1 142 . 1 1 14 14 CYS HB3 H 1 2.577 0.020 . 2 . . . . 14 CYS HB3 . 19657 1 143 . 1 1 14 14 CYS C C 13 171.550 0.300 . 1 . . . . 14 CYS C . 19657 1 144 . 1 1 14 14 CYS CA C 13 53.764 0.300 . 1 . . . . 14 CYS CA . 19657 1 145 . 1 1 14 14 CYS CB C 13 42.192 0.300 . 1 . . . . 14 CYS CB . 19657 1 146 . 1 1 14 14 CYS N N 15 123.273 0.300 . 1 . . . . 14 CYS N . 19657 1 147 . 1 1 15 15 LYS H H 1 8.620 0.020 . 1 . . . . 15 LYS H . 19657 1 148 . 1 1 15 15 LYS HA H 1 4.928 0.020 . 1 . . . . 15 LYS HA . 19657 1 149 . 1 1 15 15 LYS HB2 H 1 1.715 0.020 . 2 . . . . 15 LYS HB2 . 19657 1 150 . 1 1 15 15 LYS HB3 H 1 1.435 0.020 . 2 . . . . 15 LYS HB3 . 19657 1 151 . 1 1 15 15 LYS HE2 H 1 2.645 0.020 . 2 . . . . 15 LYS QE . 19657 1 152 . 1 1 15 15 LYS HE3 H 1 2.645 0.020 . 2 . . . . 15 LYS QE . 19657 1 153 . 1 1 15 15 LYS C C 13 175.305 0.300 . 1 . . . . 15 LYS C . 19657 1 154 . 1 1 15 15 LYS CA C 13 54.085 0.300 . 1 . . . . 15 LYS CA . 19657 1 155 . 1 1 15 15 LYS CB C 13 34.122 0.300 . 1 . . . . 15 LYS CB . 19657 1 156 . 1 1 15 15 LYS CE C 13 43.238 0.300 . 1 . . . . 15 LYS CE . 19657 1 157 . 1 1 15 15 LYS N N 15 130.712 0.300 . 1 . . . . 15 LYS N . 19657 1 158 . 1 1 16 16 TYR H H 1 8.993 0.020 . 1 . . . . 16 TYR H . 19657 1 159 . 1 1 16 16 TYR HA H 1 4.905 0.020 . 1 . . . . 16 TYR HA . 19657 1 160 . 1 1 16 16 TYR HB2 H 1 2.670 0.020 . 2 . . . . 16 TYR HB2 . 19657 1 161 . 1 1 16 16 TYR HB3 H 1 2.298 0.020 . 2 . . . . 16 TYR HB3 . 19657 1 162 . 1 1 16 16 TYR HD1 H 1 6.312 0.020 . 3 . . . . 16 TYR QD . 19657 1 163 . 1 1 16 16 TYR HD2 H 1 6.312 0.020 . 3 . . . . 16 TYR QD . 19657 1 164 . 1 1 16 16 TYR HE1 H 1 6.755 0.020 . 3 . . . . 16 TYR QE . 19657 1 165 . 1 1 16 16 TYR HE2 H 1 6.755 0.020 . 3 . . . . 16 TYR QE . 19657 1 166 . 1 1 16 16 TYR C C 13 171.574 0.300 . 1 . . . . 16 TYR C . 19657 1 167 . 1 1 16 16 TYR CA C 13 54.743 0.300 . 1 . . . . 16 TYR CA . 19657 1 168 . 1 1 16 16 TYR CB C 13 41.129 0.300 . 1 . . . . 16 TYR CB . 19657 1 169 . 1 1 16 16 TYR N N 15 126.641 0.300 . 1 . . . . 16 TYR N . 19657 1 170 . 1 1 17 17 LYS H H 1 8.414 0.020 . 1 . . . . 17 LYS H . 19657 1 171 . 1 1 17 17 LYS HA H 1 4.414 0.020 . 1 . . . . 17 LYS HA . 19657 1 172 . 1 1 17 17 LYS HB2 H 1 1.667 0.020 . 2 . . . . 17 LYS HB2 . 19657 1 173 . 1 1 17 17 LYS HB3 H 1 1.430 0.020 . 2 . . . . 17 LYS HB3 . 19657 1 174 . 1 1 17 17 LYS HG2 H 1 1.209 0.020 . 2 . . . . 17 LYS QG . 19657 1 175 . 1 1 17 17 LYS HG3 H 1 1.209 0.020 . 2 . . . . 17 LYS QG . 19657 1 176 . 1 1 17 17 LYS HD2 H 1 1.558 0.020 . 2 . . . . 17 LYS QD . 19657 1 177 . 1 1 17 17 LYS HD3 H 1 1.558 0.020 . 2 . . . . 17 LYS QD . 19657 1 178 . 1 1 17 17 LYS HE2 H 1 2.877 0.020 . 2 . . . . 17 LYS QE . 19657 1 179 . 1 1 17 17 LYS HE3 H 1 2.877 0.020 . 2 . . . . 17 LYS QE . 19657 1 180 . 1 1 17 17 LYS C C 13 176.036 0.300 . 1 . . . . 17 LYS C . 19657 1 181 . 1 1 17 17 LYS CA C 13 54.344 0.300 . 1 . . . . 17 LYS CA . 19657 1 182 . 1 1 17 17 LYS CB C 13 33.544 0.300 . 1 . . . . 17 LYS CB . 19657 1 183 . 1 1 17 17 LYS CG C 13 24.683 0.300 . 1 . . . . 17 LYS CG . 19657 1 184 . 1 1 17 17 LYS CD C 13 29.136 0.300 . 1 . . . . 17 LYS CD . 19657 1 185 . 1 1 17 17 LYS CE C 13 41.414 0.300 . 1 . . . . 17 LYS CE . 19657 1 186 . 1 1 17 17 LYS N N 15 120.730 0.300 . 1 . . . . 17 LYS N . 19657 1 187 . 1 1 18 18 ASN H H 1 7.729 0.020 . 1 . . . . 18 ASN H . 19657 1 188 . 1 1 18 18 ASN HA H 1 4.096 0.020 . 1 . . . . 18 ASN HA . 19657 1 189 . 1 1 18 18 ASN HB2 H 1 3.359 0.020 . 2 . . . . 18 ASN HB2 . 19657 1 190 . 1 1 18 18 ASN HB3 H 1 2.581 0.020 . 2 . . . . 18 ASN HB3 . 19657 1 191 . 1 1 18 18 ASN HD21 H 1 7.354 0.020 . 2 . . . . 18 ASN HD21 . 19657 1 192 . 1 1 18 18 ASN HD22 H 1 6.734 0.020 . 2 . . . . 18 ASN HD22 . 19657 1 193 . 1 1 18 18 ASN C C 13 176.640 0.300 . 1 . . . . 18 ASN C . 19657 1 194 . 1 1 18 18 ASN CA C 13 50.808 0.300 . 1 . . . . 18 ASN CA . 19657 1 195 . 1 1 18 18 ASN CB C 13 37.793 0.300 . 1 . . . . 18 ASN CB . 19657 1 196 . 1 1 18 18 ASN N N 15 122.104 0.300 . 1 . . . . 18 ASN N . 19657 1 197 . 1 1 18 18 ASN ND2 N 15 110.886 0.300 . 1 . . . . 18 ASN ND2 . 19657 1 198 . 1 1 19 19 ASP H H 1 8.231 0.020 . 1 . . . . 19 ASP H . 19657 1 199 . 1 1 19 19 ASP HA H 1 4.373 0.020 . 1 . . . . 19 ASP HA . 19657 1 200 . 1 1 19 19 ASP HB2 H 1 2.833 0.020 . 2 . . . . 19 ASP HB2 . 19657 1 201 . 1 1 19 19 ASP HB3 H 1 2.687 0.020 . 2 . . . . 19 ASP HB3 . 19657 1 202 . 1 1 19 19 ASP C C 13 176.579 0.300 . 1 . . . . 19 ASP C . 19657 1 203 . 1 1 19 19 ASP CA C 13 56.915 0.300 . 1 . . . . 19 ASP CA . 19657 1 204 . 1 1 19 19 ASP CB C 13 40.009 0.300 . 1 . . . . 19 ASP CB . 19657 1 205 . 1 1 19 19 ASP N N 15 117.316 0.300 . 1 . . . . 19 ASP N . 19657 1 206 . 1 1 20 20 ALA H H 1 7.413 0.020 . 1 . . . . 20 ALA H . 19657 1 207 . 1 1 20 20 ALA HA H 1 4.395 0.020 . 1 . . . . 20 ALA HA . 19657 1 208 . 1 1 20 20 ALA HB1 H 1 1.337 0.020 . 1 . . . . 20 ALA QB . 19657 1 209 . 1 1 20 20 ALA HB2 H 1 1.337 0.020 . 1 . . . . 20 ALA QB . 19657 1 210 . 1 1 20 20 ALA HB3 H 1 1.337 0.020 . 1 . . . . 20 ALA QB . 19657 1 211 . 1 1 20 20 ALA C C 13 177.504 0.300 . 1 . . . . 20 ALA C . 19657 1 212 . 1 1 20 20 ALA CA C 13 51.415 0.300 . 1 . . . . 20 ALA CA . 19657 1 213 . 1 1 20 20 ALA CB C 13 18.663 0.300 . 1 . . . . 20 ALA CB . 19657 1 214 . 1 1 20 20 ALA N N 15 120.814 0.300 . 1 . . . . 20 ALA N . 19657 1 215 . 1 1 21 21 GLY H H 1 8.162 0.020 . 1 . . . . 21 GLY H . 19657 1 216 . 1 1 21 21 GLY HA2 H 1 4.064 0.020 . 2 . . . . 21 GLY HA2 . 19657 1 217 . 1 1 21 21 GLY HA3 H 1 3.498 0.020 . 2 . . . . 21 GLY HA3 . 19657 1 218 . 1 1 21 21 GLY C C 13 173.665 0.300 . 1 . . . . 21 GLY C . 19657 1 219 . 1 1 21 21 GLY CA C 13 45.477 0.300 . 1 . . . . 21 GLY CA . 19657 1 220 . 1 1 21 21 GLY N N 15 107.585 0.300 . 1 . . . . 21 GLY N . 19657 1 221 . 1 1 22 22 LYS H H 1 7.676 0.020 . 1 . . . . 22 LYS H . 19657 1 222 . 1 1 22 22 LYS HA H 1 4.317 0.020 . 1 . . . . 22 LYS HA . 19657 1 223 . 1 1 22 22 LYS HB2 H 1 1.564 0.020 . 2 . . . . 22 LYS HB2 . 19657 1 224 . 1 1 22 22 LYS HB3 H 1 1.476 0.020 . 2 . . . . 22 LYS HB3 . 19657 1 225 . 1 1 22 22 LYS HG2 H 1 1.258 0.020 . 2 . . . . 22 LYS HG2 . 19657 1 226 . 1 1 22 22 LYS HG3 H 1 1.165 0.020 . 2 . . . . 22 LYS HG3 . 19657 1 227 . 1 1 22 22 LYS HE2 H 1 2.892 0.020 . 2 . . . . 22 LYS QE . 19657 1 228 . 1 1 22 22 LYS HE3 H 1 2.892 0.020 . 2 . . . . 22 LYS QE . 19657 1 229 . 1 1 22 22 LYS C C 13 176.726 0.300 . 1 . . . . 22 LYS C . 19657 1 230 . 1 1 22 22 LYS CA C 13 54.086 0.300 . 1 . . . . 22 LYS CA . 19657 1 231 . 1 1 22 22 LYS CB C 13 33.226 0.300 . 1 . . . . 22 LYS CB . 19657 1 232 . 1 1 22 22 LYS CG C 13 28.596 0.300 . 1 . . . . 22 LYS CG . 19657 1 233 . 1 1 22 22 LYS CD C 13 24.278 0.300 . 1 . . . . 22 LYS CD . 19657 1 234 . 1 1 22 22 LYS N N 15 120.322 0.300 . 1 . . . . 22 LYS N . 19657 1 235 . 1 1 23 23 ASP H H 1 8.619 0.020 . 1 . . . . 23 ASP H . 19657 1 236 . 1 1 23 23 ASP HA H 1 4.262 0.020 . 1 . . . . 23 ASP HA . 19657 1 237 . 1 1 23 23 ASP HB2 H 1 2.394 0.020 . 2 . . . . 23 ASP HB2 . 19657 1 238 . 1 1 23 23 ASP HB3 H 1 1.858 0.020 . 2 . . . . 23 ASP HB3 . 19657 1 239 . 1 1 23 23 ASP C C 13 175.041 0.300 . 1 . . . . 23 ASP C . 19657 1 240 . 1 1 23 23 ASP CA C 13 55.623 0.300 . 1 . . . . 23 ASP CA . 19657 1 241 . 1 1 23 23 ASP CB C 13 40.773 0.300 . 1 . . . . 23 ASP CB . 19657 1 242 . 1 1 23 23 ASP N N 15 126.455 0.300 . 1 . . . . 23 ASP N . 19657 1 243 . 1 1 24 24 THR H H 1 8.773 0.020 . 1 . . . . 24 THR H . 19657 1 244 . 1 1 24 24 THR HA H 1 4.009 0.020 . 1 . . . . 24 THR HA . 19657 1 245 . 1 1 24 24 THR HB H 1 2.281 0.020 . 1 . . . . 24 THR HB . 19657 1 246 . 1 1 24 24 THR HG1 H 1 4.695 0.020 . 1 . . . . 24 THR HG1 . 19657 1 247 . 1 1 24 24 THR HG21 H 1 0.803 0.020 . 1 . . . . 24 THR QG2 . 19657 1 248 . 1 1 24 24 THR HG22 H 1 0.803 0.020 . 1 . . . . 24 THR QG2 . 19657 1 249 . 1 1 24 24 THR HG23 H 1 0.803 0.020 . 1 . . . . 24 THR QG2 . 19657 1 250 . 1 1 24 24 THR C C 13 170.212 0.300 . 1 . . . . 24 THR C . 19657 1 251 . 1 1 24 24 THR CA C 13 61.873 0.300 . 1 . . . . 24 THR CA . 19657 1 252 . 1 1 24 24 THR CB C 13 70.635 0.300 . 1 . . . . 24 THR CB . 19657 1 253 . 1 1 24 24 THR N N 15 122.762 0.300 . 1 . . . . 24 THR N . 19657 1 254 . 1 1 25 25 PHE H H 1 8.314 0.020 . 1 . . . . 25 PHE H . 19657 1 255 . 1 1 25 25 PHE HA H 1 5.382 0.020 . 1 . . . . 25 PHE HA . 19657 1 256 . 1 1 25 25 PHE HB2 H 1 2.654 0.020 . 2 . . . . 25 PHE QB . 19657 1 257 . 1 1 25 25 PHE HB3 H 1 2.654 0.020 . 2 . . . . 25 PHE QB . 19657 1 258 . 1 1 25 25 PHE HD1 H 1 6.993 0.020 . 3 . . . . 25 PHE QD . 19657 1 259 . 1 1 25 25 PHE HD2 H 1 6.993 0.020 . 3 . . . . 25 PHE QD . 19657 1 260 . 1 1 25 25 PHE HE1 H 1 7.147 0.020 . 3 . . . . 25 PHE QE . 19657 1 261 . 1 1 25 25 PHE HE2 H 1 7.147 0.020 . 3 . . . . 25 PHE QE . 19657 1 262 . 1 1 25 25 PHE C C 13 175.431 0.300 . 1 . . . . 25 PHE C . 19657 1 263 . 1 1 25 25 PHE CA C 13 56.247 0.300 . 1 . . . . 25 PHE CA . 19657 1 264 . 1 1 25 25 PHE CB C 13 41.895 0.300 . 1 . . . . 25 PHE CB . 19657 1 265 . 1 1 25 25 PHE N N 15 122.224 0.300 . 1 . . . . 25 PHE N . 19657 1 266 . 1 1 26 26 ILE H H 1 9.093 0.020 . 1 . . . . 26 ILE H . 19657 1 267 . 1 1 26 26 ILE HA H 1 4.616 0.020 . 1 . . . . 26 ILE HA . 19657 1 268 . 1 1 26 26 ILE HB H 1 1.805 0.020 . 1 . . . . 26 ILE HB . 19657 1 269 . 1 1 26 26 ILE C C 13 173.023 0.300 . 1 . . . . 26 ILE C . 19657 1 270 . 1 1 26 26 ILE CA C 13 59.494 0.300 . 1 . . . . 26 ILE CA . 19657 1 271 . 1 1 26 26 ILE CB C 13 42.125 0.300 . 1 . . . . 26 ILE CB . 19657 1 272 . 1 1 26 26 ILE CG1 C 13 28.341 0.300 . 1 . . . . 26 ILE CG1 . 19657 1 273 . 1 1 26 26 ILE CG2 C 13 21.191 0.300 . 1 . . . . 26 ILE CG2 . 19657 1 274 . 1 1 26 26 ILE CD1 C 13 16.805 0.300 . 1 . . . . 26 ILE CD1 . 19657 1 275 . 1 1 26 26 ILE N N 15 123.050 0.300 . 1 . . . . 26 ILE N . 19657 1 276 . 1 1 27 27 LYS H H 1 8.309 0.020 . 1 . . . . 27 LYS H . 19657 1 277 . 1 1 27 27 LYS HA H 1 4.191 0.020 . 1 . . . . 27 LYS HA . 19657 1 278 . 1 1 27 27 LYS HB2 H 1 1.980 0.020 . 2 . . . . 27 LYS HB2 . 19657 1 279 . 1 1 27 27 LYS HB3 H 1 1.744 0.020 . 2 . . . . 27 LYS HB3 . 19657 1 280 . 1 1 27 27 LYS HG2 H 1 1.623 0.020 . 2 . . . . 27 LYS HG2 . 19657 1 281 . 1 1 27 27 LYS HG3 H 1 1.565 0.020 . 2 . . . . 27 LYS HG3 . 19657 1 282 . 1 1 27 27 LYS HD2 H 1 1.696 0.020 . 2 . . . . 27 LYS QD . 19657 1 283 . 1 1 27 27 LYS HD3 H 1 1.696 0.020 . 2 . . . . 27 LYS QD . 19657 1 284 . 1 1 27 27 LYS HE2 H 1 2.999 0.020 . 2 . . . . 27 LYS QE . 19657 1 285 . 1 1 27 27 LYS HE3 H 1 2.999 0.020 . 2 . . . . 27 LYS QE . 19657 1 286 . 1 1 27 27 LYS C C 13 177.201 0.300 . 1 . . . . 27 LYS C . 19657 1 287 . 1 1 27 27 LYS CA C 13 57.816 0.300 . 1 . . . . 27 LYS CA . 19657 1 288 . 1 1 27 27 LYS CB C 13 32.230 0.300 . 1 . . . . 27 LYS CB . 19657 1 289 . 1 1 27 27 LYS CG C 13 24.782 0.300 . 1 . . . . 27 LYS CG . 19657 1 290 . 1 1 27 27 LYS CD C 13 28.771 0.300 . 1 . . . . 27 LYS CD . 19657 1 291 . 1 1 27 27 LYS CE C 13 42.158 0.300 . 1 . . . . 27 LYS CE . 19657 1 292 . 1 1 27 27 LYS N N 15 126.928 0.300 . 1 . . . . 27 LYS N . 19657 1 293 . 1 1 28 28 CYS H H 1 8.414 0.020 . 1 . . . . 28 CYS H . 19657 1 294 . 1 1 28 28 CYS HA H 1 4.572 0.020 . 1 . . . . 28 CYS HA . 19657 1 295 . 1 1 28 28 CYS HB2 H 1 3.140 0.020 . 2 . . . . 28 CYS HB2 . 19657 1 296 . 1 1 28 28 CYS HB3 H 1 2.809 0.020 . 2 . . . . 28 CYS HB3 . 19657 1 297 . 1 1 28 28 CYS C C 13 171.937 0.300 . 1 . . . . 28 CYS C . 19657 1 298 . 1 1 28 28 CYS CA C 13 55.191 0.300 . 1 . . . . 28 CYS CA . 19657 1 299 . 1 1 28 28 CYS CB C 13 41.237 0.300 . 1 . . . . 28 CYS CB . 19657 1 300 . 1 1 28 28 CYS N N 15 119.357 0.300 . 1 . . . . 28 CYS N . 19657 1 301 . 1 1 30 30 LYS H H 1 8.004 0.020 . 1 . . . . 30 LYS H . 19657 1 302 . 1 1 30 30 LYS HA H 1 3.956 0.020 . 1 . . . . 30 LYS HA . 19657 1 303 . 1 1 30 30 LYS HB2 H 1 1.535 0.020 . 2 . . . . 30 LYS HB2 . 19657 1 304 . 1 1 30 30 LYS HB3 H 1 1.439 0.020 . 2 . . . . 30 LYS HB3 . 19657 1 305 . 1 1 30 30 LYS HG2 H 1 0.974 0.020 . 2 . . . . 30 LYS QG . 19657 1 306 . 1 1 30 30 LYS HG3 H 1 0.974 0.020 . 2 . . . . 30 LYS QG . 19657 1 307 . 1 1 30 30 LYS HE2 H 1 2.805 0.020 . 2 . . . . 30 LYS QE . 19657 1 308 . 1 1 30 30 LYS HE3 H 1 2.805 0.020 . 2 . . . . 30 LYS QE . 19657 1 309 . 1 1 30 30 LYS C C 13 176.469 0.300 . 1 . . . . 30 LYS C . 19657 1 310 . 1 1 30 30 LYS CA C 13 56.147 0.300 . 1 . . . . 30 LYS CA . 19657 1 311 . 1 1 30 30 LYS CB C 13 32.740 0.300 . 1 . . . . 30 LYS CB . 19657 1 312 . 1 1 30 30 LYS CG C 13 24.106 0.300 . 1 . . . . 30 LYS CG . 19657 1 313 . 1 1 30 30 LYS CD C 13 29.109 0.300 . 1 . . . . 30 LYS CD . 19657 1 314 . 1 1 30 30 LYS CE C 13 41.819 0.300 . 1 . . . . 30 LYS CE . 19657 1 315 . 1 1 30 30 LYS N N 15 116.481 0.300 . 1 . . . . 30 LYS N . 19657 1 316 . 1 1 31 31 PHE H H 1 6.424 0.020 . 1 . . . . 31 PHE H . 19657 1 317 . 1 1 31 31 PHE HA H 1 4.477 0.020 . 1 . . . . 31 PHE HA . 19657 1 318 . 1 1 31 31 PHE HB2 H 1 3.428 0.020 . 2 . . . . 31 PHE HB2 . 19657 1 319 . 1 1 31 31 PHE HB3 H 1 2.556 0.020 . 2 . . . . 31 PHE HB3 . 19657 1 320 . 1 1 31 31 PHE HE1 H 1 7.226 0.020 . 3 . . . . 31 PHE QE . 19657 1 321 . 1 1 31 31 PHE HE2 H 1 7.226 0.020 . 3 . . . . 31 PHE QE . 19657 1 322 . 1 1 31 31 PHE C C 13 176.168 0.300 . 1 . . . . 31 PHE C . 19657 1 323 . 1 1 31 31 PHE CA C 13 56.694 0.300 . 1 . . . . 31 PHE CA . 19657 1 324 . 1 1 31 31 PHE CB C 13 40.293 0.300 . 1 . . . . 31 PHE CB . 19657 1 325 . 1 1 31 31 PHE N N 15 116.963 0.300 . 1 . . . . 31 PHE N . 19657 1 326 . 1 1 32 32 ASP H H 1 8.800 0.020 . 1 . . . . 32 ASP H . 19657 1 327 . 1 1 32 32 ASP HA H 1 4.136 0.020 . 1 . . . . 32 ASP HA . 19657 1 328 . 1 1 32 32 ASP HB2 H 1 2.594 0.020 . 2 . . . . 32 ASP HB2 . 19657 1 329 . 1 1 32 32 ASP HB3 H 1 2.556 0.020 . 2 . . . . 32 ASP HB3 . 19657 1 330 . 1 1 32 32 ASP C C 13 176.338 0.300 . 1 . . . . 32 ASP C . 19657 1 331 . 1 1 32 32 ASP CA C 13 57.443 0.300 . 1 . . . . 32 ASP CA . 19657 1 332 . 1 1 32 32 ASP CB C 13 40.542 0.300 . 1 . . . . 32 ASP CB . 19657 1 333 . 1 1 32 32 ASP N N 15 121.612 0.300 . 1 . . . . 32 ASP N . 19657 1 334 . 1 1 33 33 ASN H H 1 8.455 0.020 . 1 . . . . 33 ASN H . 19657 1 335 . 1 1 33 33 ASN HA H 1 4.563 0.020 . 1 . . . . 33 ASN HA . 19657 1 336 . 1 1 33 33 ASN HB2 H 1 3.050 0.020 . 2 . . . . 33 ASN HB2 . 19657 1 337 . 1 1 33 33 ASN HB3 H 1 2.841 0.020 . 2 . . . . 33 ASN HB3 . 19657 1 338 . 1 1 33 33 ASN HD21 H 1 7.541 0.020 . 2 . . . . 33 ASN HD21 . 19657 1 339 . 1 1 33 33 ASN HD22 H 1 6.757 0.020 . 2 . . . . 33 ASN HD22 . 19657 1 340 . 1 1 33 33 ASN C C 13 175.306 0.300 . 1 . . . . 33 ASN C . 19657 1 341 . 1 1 33 33 ASN CA C 13 54.012 0.300 . 1 . . . . 33 ASN CA . 19657 1 342 . 1 1 33 33 ASN CB C 13 37.404 0.300 . 1 . . . . 33 ASN CB . 19657 1 343 . 1 1 33 33 ASN N N 15 113.168 0.300 . 1 . . . . 33 ASN N . 19657 1 344 . 1 1 33 33 ASN ND2 N 15 112.018 0.300 . 1 . . . . 33 ASN ND2 . 19657 1 345 . 1 1 34 34 LYS H H 1 7.676 0.020 . 1 . . . . 34 LYS H . 19657 1 346 . 1 1 34 34 LYS HA H 1 4.864 0.020 . 1 . . . . 34 LYS HA . 19657 1 347 . 1 1 34 34 LYS HB2 H 1 2.221 0.020 . 2 . . . . 34 LYS HB2 . 19657 1 348 . 1 1 34 34 LYS HB3 H 1 1.545 0.020 . 2 . . . . 34 LYS HB3 . 19657 1 349 . 1 1 34 34 LYS HG2 H 1 1.409 0.020 . 2 . . . . 34 LYS QG . 19657 1 350 . 1 1 34 34 LYS HG3 H 1 1.409 0.020 . 2 . . . . 34 LYS QG . 19657 1 351 . 1 1 34 34 LYS HE2 H 1 2.640 0.020 . 2 . . . . 34 LYS QE . 19657 1 352 . 1 1 34 34 LYS HE3 H 1 2.640 0.020 . 2 . . . . 34 LYS QE . 19657 1 353 . 1 1 34 34 LYS C C 13 174.316 0.300 . 1 . . . . 34 LYS C . 19657 1 354 . 1 1 34 34 LYS CA C 13 54.798 0.300 . 1 . . . . 34 LYS CA . 19657 1 355 . 1 1 34 34 LYS CB C 13 35.463 0.300 . 1 . . . . 34 LYS CB . 19657 1 356 . 1 1 34 34 LYS CG C 13 24.579 0.300 . 1 . . . . 34 LYS CG . 19657 1 357 . 1 1 34 34 LYS CD C 13 29.109 0.300 . 1 . . . . 34 LYS CD . 19657 1 358 . 1 1 34 34 LYS CE C 13 42.089 0.300 . 1 . . . . 34 LYS CE . 19657 1 359 . 1 1 34 34 LYS N N 15 117.622 0.300 . 1 . . . . 34 LYS N . 19657 1 360 . 1 1 35 35 LYS H H 1 6.927 0.020 . 1 . . . . 35 LYS H . 19657 1 361 . 1 1 35 35 LYS HA H 1 4.499 0.020 . 1 . . . . 35 LYS HA . 19657 1 362 . 1 1 35 35 LYS HB2 H 1 1.665 0.020 . 2 . . . . 35 LYS QB . 19657 1 363 . 1 1 35 35 LYS HB3 H 1 1.665 0.020 . 2 . . . . 35 LYS QB . 19657 1 364 . 1 1 35 35 LYS HG2 H 1 0.931 0.020 . 2 . . . . 35 LYS QG . 19657 1 365 . 1 1 35 35 LYS HG3 H 1 0.931 0.020 . 2 . . . . 35 LYS QG . 19657 1 366 . 1 1 35 35 LYS HD2 H 1 1.467 0.020 . 2 . . . . 35 LYS QD . 19657 1 367 . 1 1 35 35 LYS HD3 H 1 1.467 0.020 . 2 . . . . 35 LYS QD . 19657 1 368 . 1 1 35 35 LYS HE2 H 1 2.810 0.020 . 2 . . . . 35 LYS QE . 19657 1 369 . 1 1 35 35 LYS HE3 H 1 2.810 0.020 . 2 . . . . 35 LYS QE . 19657 1 370 . 1 1 35 35 LYS C C 13 174.783 0.300 . 1 . . . . 35 LYS C . 19657 1 371 . 1 1 35 35 LYS CA C 13 54.805 0.300 . 1 . . . . 35 LYS CA . 19657 1 372 . 1 1 35 35 LYS CB C 13 33.425 0.300 . 1 . . . . 35 LYS CB . 19657 1 373 . 1 1 35 35 LYS CG C 13 23.227 0.300 . 1 . . . . 35 LYS CG . 19657 1 374 . 1 1 35 35 LYS CD C 13 29.582 0.300 . 1 . . . . 35 LYS CD . 19657 1 375 . 1 1 35 35 LYS CE C 13 41.008 0.300 . 1 . . . . 35 LYS CE . 19657 1 376 . 1 1 35 35 LYS N N 15 116.880 0.300 . 1 . . . . 35 LYS N . 19657 1 377 . 1 1 36 36 CYS H H 1 8.572 0.020 . 1 . . . . 36 CYS H . 19657 1 378 . 1 1 36 36 CYS HA H 1 4.687 0.020 . 1 . . . . 36 CYS HA . 19657 1 379 . 1 1 36 36 CYS HB2 H 1 3.238 0.020 . 2 . . . . 36 CYS HB2 . 19657 1 380 . 1 1 36 36 CYS HB3 H 1 2.949 0.020 . 2 . . . . 36 CYS HB3 . 19657 1 381 . 1 1 36 36 CYS C C 13 177.559 0.300 . 1 . . . . 36 CYS C . 19657 1 382 . 1 1 36 36 CYS CA C 13 56.006 0.300 . 1 . . . . 36 CYS CA . 19657 1 383 . 1 1 36 36 CYS CB C 13 41.353 0.300 . 1 . . . . 36 CYS CB . 19657 1 384 . 1 1 36 36 CYS N N 15 117.678 0.300 . 1 . . . . 36 CYS N . 19657 1 385 . 1 1 37 37 THR H H 1 10.105 0.020 . 1 . . . . 37 THR H . 19657 1 386 . 1 1 37 37 THR HA H 1 4.219 0.020 . 1 . . . . 37 THR HA . 19657 1 387 . 1 1 37 37 THR HB H 1 3.896 0.020 . 1 . . . . 37 THR HB . 19657 1 388 . 1 1 37 37 THR HG21 H 1 1.181 0.020 . 1 . . . . 37 THR QG2 . 19657 1 389 . 1 1 37 37 THR HG22 H 1 1.181 0.020 . 1 . . . . 37 THR QG2 . 19657 1 390 . 1 1 37 37 THR HG23 H 1 1.181 0.020 . 1 . . . . 37 THR QG2 . 19657 1 391 . 1 1 37 37 THR C C 13 175.215 0.300 . 1 . . . . 37 THR C . 19657 1 392 . 1 1 37 37 THR CA C 13 63.128 0.300 . 1 . . . . 37 THR CA . 19657 1 393 . 1 1 37 37 THR CB C 13 70.885 0.300 . 1 . . . . 37 THR CB . 19657 1 394 . 1 1 37 37 THR CG2 C 13 21.947 0.300 . 1 . . . . 37 THR CG2 . 19657 1 395 . 1 1 37 37 THR N N 15 121.872 0.300 . 1 . . . . 37 THR N . 19657 1 396 . 1 1 38 38 LYS H H 1 7.258 0.020 . 1 . . . . 38 LYS H . 19657 1 397 . 1 1 38 38 LYS HA H 1 4.155 0.020 . 1 . . . . 38 LYS HA . 19657 1 398 . 1 1 38 38 LYS HB2 H 1 1.714 0.020 . 2 . . . . 38 LYS HB2 . 19657 1 399 . 1 1 38 38 LYS HB3 H 1 1.512 0.020 . 2 . . . . 38 LYS HB3 . 19657 1 400 . 1 1 38 38 LYS HG2 H 1 1.368 0.020 . 2 . . . . 38 LYS QG . 19657 1 401 . 1 1 38 38 LYS HG3 H 1 1.368 0.020 . 2 . . . . 38 LYS QG . 19657 1 402 . 1 1 38 38 LYS HD2 H 1 1.216 0.020 . 2 . . . . 38 LYS QD . 19657 1 403 . 1 1 38 38 LYS HD3 H 1 1.216 0.020 . 2 . . . . 38 LYS QD . 19657 1 404 . 1 1 38 38 LYS HE2 H 1 2.900 0.020 . 2 . . . . 38 LYS QE . 19657 1 405 . 1 1 38 38 LYS HE3 H 1 2.900 0.020 . 2 . . . . 38 LYS QE . 19657 1 406 . 1 1 38 38 LYS C C 13 173.363 0.300 . 1 . . . . 38 LYS C . 19657 1 407 . 1 1 38 38 LYS CA C 13 56.515 0.300 . 1 . . . . 38 LYS CA . 19657 1 408 . 1 1 38 38 LYS CB C 13 35.149 0.300 . 1 . . . . 38 LYS CB . 19657 1 409 . 1 1 38 38 LYS CG C 13 24.733 0.300 . 1 . . . . 38 LYS CG . 19657 1 410 . 1 1 38 38 LYS CD C 13 29.347 0.300 . 1 . . . . 38 LYS CD . 19657 1 411 . 1 1 38 38 LYS CE C 13 40.532 0.300 . 1 . . . . 38 LYS CE . 19657 1 412 . 1 1 38 38 LYS N N 15 122.020 0.300 . 1 . . . . 38 LYS N . 19657 1 413 . 1 1 39 39 ASP H H 1 8.783 0.020 . 1 . . . . 39 ASP H . 19657 1 414 . 1 1 39 39 ASP HA H 1 4.577 0.020 . 1 . . . . 39 ASP HA . 19657 1 415 . 1 1 39 39 ASP HB2 H 1 2.535 0.020 . 2 . . . . 39 ASP QB . 19657 1 416 . 1 1 39 39 ASP HB3 H 1 2.535 0.020 . 2 . . . . 39 ASP QB . 19657 1 417 . 1 1 39 39 ASP C C 13 177.718 0.300 . 1 . . . . 39 ASP C . 19657 1 418 . 1 1 39 39 ASP CA C 13 56.683 0.300 . 1 . . . . 39 ASP CA . 19657 1 419 . 1 1 39 39 ASP CB C 13 40.104 0.300 . 1 . . . . 39 ASP CB . 19657 1 420 . 1 1 39 39 ASP N N 15 124.776 0.300 . 1 . . . . 39 ASP N . 19657 1 421 . 1 1 40 40 ASN H H 1 9.467 0.020 . 1 . . . . 40 ASN H . 19657 1 422 . 1 1 40 40 ASN HA H 1 4.262 0.020 . 1 . . . . 40 ASN HA . 19657 1 423 . 1 1 40 40 ASN HB2 H 1 3.174 0.020 . 2 . . . . 40 ASN HB2 . 19657 1 424 . 1 1 40 40 ASN HB3 H 1 3.064 0.020 . 2 . . . . 40 ASN HB3 . 19657 1 425 . 1 1 40 40 ASN HD21 H 1 7.549 0.020 . 2 . . . . 40 ASN HD21 . 19657 1 426 . 1 1 40 40 ASN HD22 H 1 6.986 0.020 . 2 . . . . 40 ASN HD22 . 19657 1 427 . 1 1 40 40 ASN C C 13 174.180 0.300 . 1 . . . . 40 ASN C . 19657 1 428 . 1 1 40 40 ASN CA C 13 55.625 0.300 . 1 . . . . 40 ASN CA . 19657 1 429 . 1 1 40 40 ASN CB C 13 36.830 0.300 . 1 . . . . 40 ASN CB . 19657 1 430 . 1 1 40 40 ASN N N 15 114.764 0.300 . 1 . . . . 40 ASN N . 19657 1 431 . 1 1 40 40 ASN ND2 N 15 114.202 0.300 . 1 . . . . 40 ASN ND2 . 19657 1 432 . 1 1 41 41 ASN H H 1 7.729 0.020 . 1 . . . . 41 ASN H . 19657 1 433 . 1 1 41 41 ASN HA H 1 4.675 0.020 . 1 . . . . 41 ASN HA . 19657 1 434 . 1 1 41 41 ASN HB2 H 1 3.313 0.020 . 2 . . . . 41 ASN HB2 . 19657 1 435 . 1 1 41 41 ASN HB3 H 1 2.909 0.020 . 2 . . . . 41 ASN HB3 . 19657 1 436 . 1 1 41 41 ASN HD21 H 1 7.597 0.020 . 2 . . . . 41 ASN HD21 . 19657 1 437 . 1 1 41 41 ASN HD22 H 1 6.353 0.020 . 2 . . . . 41 ASN HD22 . 19657 1 438 . 1 1 41 41 ASN C C 13 174.614 0.300 . 1 . . . . 41 ASN C . 19657 1 439 . 1 1 41 41 ASN CA C 13 52.018 0.300 . 1 . . . . 41 ASN CA . 19657 1 440 . 1 1 41 41 ASN CB C 13 39.048 0.300 . 1 . . . . 41 ASN CB . 19657 1 441 . 1 1 41 41 ASN N N 15 120.183 0.300 . 1 . . . . 41 ASN N . 19657 1 442 . 1 1 41 41 ASN ND2 N 15 111.215 0.300 . 1 . . . . 41 ASN ND2 . 19657 1 443 . 1 1 42 42 LYS H H 1 8.496 0.020 . 1 . . . . 42 LYS H . 19657 1 444 . 1 1 42 42 LYS HA H 1 4.355 0.020 . 1 . . . . 42 LYS HA . 19657 1 445 . 1 1 42 42 LYS HB2 H 1 1.750 0.020 . 2 . . . . 42 LYS QB . 19657 1 446 . 1 1 42 42 LYS HB3 H 1 1.750 0.020 . 2 . . . . 42 LYS QB . 19657 1 447 . 1 1 42 42 LYS HG2 H 1 1.398 0.020 . 2 . . . . 42 LYS HG2 . 19657 1 448 . 1 1 42 42 LYS HG3 H 1 1.270 0.020 . 2 . . . . 42 LYS HG3 . 19657 1 449 . 1 1 42 42 LYS HD2 H 1 1.570 0.020 . 2 . . . . 42 LYS QD . 19657 1 450 . 1 1 42 42 LYS HD3 H 1 1.570 0.020 . 2 . . . . 42 LYS QD . 19657 1 451 . 1 1 42 42 LYS HE2 H 1 2.844 0.020 . 2 . . . . 42 LYS QE . 19657 1 452 . 1 1 42 42 LYS HE3 H 1 2.844 0.020 . 2 . . . . 42 LYS QE . 19657 1 453 . 1 1 42 42 LYS CA C 13 57.200 0.300 . 1 . . . . 42 LYS CA . 19657 1 454 . 1 1 42 42 LYS CB C 13 33.277 0.300 . 1 . . . . 42 LYS CB . 19657 1 455 . 1 1 42 42 LYS CG C 13 24.981 0.300 . 1 . . . . 42 LYS CG . 19657 1 456 . 1 1 42 42 LYS CD C 13 29.595 0.300 . 1 . . . . 42 LYS CD . 19657 1 457 . 1 1 42 42 LYS CE C 13 41.898 0.300 . 1 . . . . 42 LYS CE . 19657 1 458 . 1 1 42 42 LYS N N 15 119.700 0.300 . 1 . . . . 42 LYS N . 19657 1 459 . 1 1 43 43 CYS H H 1 7.542 0.020 . 1 . . . . 43 CYS H . 19657 1 460 . 1 1 43 43 CYS HA H 1 5.344 0.020 . 1 . . . . 43 CYS HA . 19657 1 461 . 1 1 43 43 CYS HB2 H 1 3.658 0.020 . 2 . . . . 43 CYS HB2 . 19657 1 462 . 1 1 43 43 CYS HB3 H 1 2.956 0.020 . 2 . . . . 43 CYS HB3 . 19657 1 463 . 1 1 43 43 CYS C C 13 172.375 0.300 . 1 . . . . 43 CYS C . 19657 1 464 . 1 1 43 43 CYS CA C 13 53.541 0.300 . 1 . . . . 43 CYS CA . 19657 1 465 . 1 1 43 43 CYS N N 15 113.920 0.300 . 1 . . . . 43 CYS N . 19657 1 466 . 1 1 44 44 THR H H 1 8.987 0.020 . 1 . . . . 44 THR H . 19657 1 467 . 1 1 44 44 THR HA H 1 5.229 0.020 . 1 . . . . 44 THR HA . 19657 1 468 . 1 1 44 44 THR HB H 1 3.990 0.020 . 1 . . . . 44 THR HB . 19657 1 469 . 1 1 44 44 THR HG21 H 1 1.077 0.020 . 1 . . . . 44 THR QG2 . 19657 1 470 . 1 1 44 44 THR HG22 H 1 1.077 0.020 . 1 . . . . 44 THR QG2 . 19657 1 471 . 1 1 44 44 THR HG23 H 1 1.077 0.020 . 1 . . . . 44 THR QG2 . 19657 1 472 . 1 1 44 44 THR C C 13 172.643 0.300 . 1 . . . . 44 THR C . 19657 1 473 . 1 1 44 44 THR CA C 13 59.958 0.300 . 1 . . . . 44 THR CA . 19657 1 474 . 1 1 44 44 THR CB C 13 72.257 0.300 . 1 . . . . 44 THR CB . 19657 1 475 . 1 1 44 44 THR CG2 C 13 21.136 0.300 . 1 . . . . 44 THR CG2 . 19657 1 476 . 1 1 44 44 THR N N 15 113.141 0.300 . 1 . . . . 44 THR N . 19657 1 477 . 1 1 45 45 VAL H H 1 8.571 0.020 . 1 . . . . 45 VAL H . 19657 1 478 . 1 1 45 45 VAL HA H 1 4.487 0.020 . 1 . . . . 45 VAL HA . 19657 1 479 . 1 1 45 45 VAL HB H 1 1.197 0.020 . 1 . . . . 45 VAL HB . 19657 1 480 . 1 1 45 45 VAL HG11 H 1 0.456 0.020 . 2 . . . . 45 VAL QG1 . 19657 1 481 . 1 1 45 45 VAL HG12 H 1 0.456 0.020 . 2 . . . . 45 VAL QG1 . 19657 1 482 . 1 1 45 45 VAL HG13 H 1 0.456 0.020 . 2 . . . . 45 VAL QG1 . 19657 1 483 . 1 1 45 45 VAL HG21 H 1 0.427 0.020 . 2 . . . . 45 VAL QG2 . 19657 1 484 . 1 1 45 45 VAL HG22 H 1 0.427 0.020 . 2 . . . . 45 VAL QG2 . 19657 1 485 . 1 1 45 45 VAL HG23 H 1 0.427 0.020 . 2 . . . . 45 VAL QG2 . 19657 1 486 . 1 1 45 45 VAL C C 13 173.832 0.300 . 1 . . . . 45 VAL C . 19657 1 487 . 1 1 45 45 VAL CA C 13 60.719 0.300 . 1 . . . . 45 VAL CA . 19657 1 488 . 1 1 45 45 VAL CB C 13 36.034 0.300 . 1 . . . . 45 VAL CB . 19657 1 489 . 1 1 45 45 VAL CG1 C 13 21.643 0.300 . 2 . . . . 45 VAL CG1 . 19657 1 490 . 1 1 45 45 VAL CG2 C 13 19.735 0.300 . 2 . . . . 45 VAL CG2 . 19657 1 491 . 1 1 45 45 VAL N N 15 121.909 0.300 . 1 . . . . 45 VAL N . 19657 1 492 . 1 1 46 46 ASP H H 1 8.566 0.020 . 1 . . . . 46 ASP H . 19657 1 493 . 1 1 46 46 ASP HA H 1 5.327 0.020 . 1 . . . . 46 ASP HA . 19657 1 494 . 1 1 46 46 ASP HB2 H 1 3.308 0.020 . 2 . . . . 46 ASP HB2 . 19657 1 495 . 1 1 46 46 ASP HB3 H 1 2.371 0.020 . 2 . . . . 46 ASP HB3 . 19657 1 496 . 1 1 46 46 ASP C C 13 178.280 0.300 . 1 . . . . 46 ASP C . 19657 1 497 . 1 1 46 46 ASP CA C 13 51.905 0.300 . 1 . . . . 46 ASP CA . 19657 1 498 . 1 1 46 46 ASP CB C 13 42.701 0.300 . 1 . . . . 46 ASP CB . 19657 1 499 . 1 1 46 46 ASP N N 15 126.446 0.300 . 1 . . . . 46 ASP N . 19657 1 500 . 1 1 47 47 THR H H 1 9.087 0.020 . 1 . . . . 47 THR H . 19657 1 501 . 1 1 47 47 THR HA H 1 4.185 0.020 . 1 . . . . 47 THR HA . 19657 1 502 . 1 1 47 47 THR HB H 1 4.584 0.020 . 1 . . . . 47 THR HB . 19657 1 503 . 1 1 47 47 THR HG1 H 1 4.702 0.020 . 1 . . . . 47 THR HG1 . 19657 1 504 . 1 1 47 47 THR HG21 H 1 1.282 0.020 . 1 . . . . 47 THR QG2 . 19657 1 505 . 1 1 47 47 THR HG22 H 1 1.282 0.020 . 1 . . . . 47 THR QG2 . 19657 1 506 . 1 1 47 47 THR HG23 H 1 1.282 0.020 . 1 . . . . 47 THR QG2 . 19657 1 507 . 1 1 47 47 THR C C 13 175.972 0.300 . 1 . . . . 47 THR C . 19657 1 508 . 1 1 47 47 THR CA C 13 63.209 0.300 . 1 . . . . 47 THR CA . 19657 1 509 . 1 1 47 47 THR CB C 13 69.232 0.300 . 1 . . . . 47 THR CB . 19657 1 510 . 1 1 47 47 THR CG2 C 13 21.887 0.300 . 1 . . . . 47 THR CG2 . 19657 1 511 . 1 1 47 47 THR N N 15 114.273 0.300 . 1 . . . . 47 THR N . 19657 1 512 . 1 1 48 48 TYR H H 1 8.818 0.020 . 1 . . . . 48 TYR H . 19657 1 513 . 1 1 48 48 TYR HA H 1 4.393 0.020 . 1 . . . . 48 TYR HA . 19657 1 514 . 1 1 48 48 TYR HB2 H 1 3.099 0.020 . 2 . . . . 48 TYR HB2 . 19657 1 515 . 1 1 48 48 TYR HB3 H 1 2.887 0.020 . 2 . . . . 48 TYR HB3 . 19657 1 516 . 1 1 48 48 TYR HD1 H 1 7.009 0.020 . 3 . . . . 48 TYR QD . 19657 1 517 . 1 1 48 48 TYR HD2 H 1 7.009 0.020 . 3 . . . . 48 TYR QD . 19657 1 518 . 1 1 48 48 TYR HE1 H 1 6.722 0.020 . 3 . . . . 48 TYR QE . 19657 1 519 . 1 1 48 48 TYR HE2 H 1 6.722 0.020 . 3 . . . . 48 TYR QE . 19657 1 520 . 1 1 48 48 TYR HH H 1 9.074 0.020 . 1 . . . . 48 TYR HH . 19657 1 521 . 1 1 48 48 TYR C C 13 176.426 0.300 . 1 . . . . 48 TYR C . 19657 1 522 . 1 1 48 48 TYR CA C 13 60.269 0.300 . 1 . . . . 48 TYR CA . 19657 1 523 . 1 1 48 48 TYR CB C 13 38.467 0.300 . 1 . . . . 48 TYR CB . 19657 1 524 . 1 1 48 48 TYR N N 15 123.848 0.300 . 1 . . . . 48 TYR N . 19657 1 525 . 1 1 49 49 ASN H H 1 7.460 0.020 . 1 . . . . 49 ASN H . 19657 1 526 . 1 1 49 49 ASN HA H 1 4.465 0.020 . 1 . . . . 49 ASN HA . 19657 1 527 . 1 1 49 49 ASN HB2 H 1 2.734 0.020 . 2 . . . . 49 ASN HB2 . 19657 1 528 . 1 1 49 49 ASN HB3 H 1 2.483 0.020 . 2 . . . . 49 ASN HB3 . 19657 1 529 . 1 1 49 49 ASN HD21 H 1 7.596 0.020 . 2 . . . . 49 ASN HD21 . 19657 1 530 . 1 1 49 49 ASN HD22 H 1 6.713 0.020 . 2 . . . . 49 ASN HD22 . 19657 1 531 . 1 1 49 49 ASN C C 13 175.006 0.300 . 1 . . . . 49 ASN C . 19657 1 532 . 1 1 49 49 ASN CA C 13 51.881 0.300 . 1 . . . . 49 ASN CA . 19657 1 533 . 1 1 49 49 ASN CB C 13 37.134 0.300 . 1 . . . . 49 ASN CB . 19657 1 534 . 1 1 49 49 ASN N N 15 113.642 0.300 . 1 . . . . 49 ASN N . 19657 1 535 . 1 1 49 49 ASN ND2 N 15 110.427 0.300 . 1 . . . . 49 ASN ND2 . 19657 1 536 . 1 1 50 50 ASN H H 1 7.886 0.020 . 1 . . . . 50 ASN H . 19657 1 537 . 1 1 50 50 ASN HA H 1 4.190 0.020 . 1 . . . . 50 ASN HA . 19657 1 538 . 1 1 50 50 ASN HB2 H 1 2.912 0.020 . 2 . . . . 50 ASN HB2 . 19657 1 539 . 1 1 50 50 ASN HB3 H 1 2.702 0.020 . 2 . . . . 50 ASN HB3 . 19657 1 540 . 1 1 50 50 ASN C C 13 173.231 0.300 . 1 . . . . 50 ASN C . 19657 1 541 . 1 1 50 50 ASN CA C 13 54.313 0.300 . 1 . . . . 50 ASN CA . 19657 1 542 . 1 1 50 50 ASN CB C 13 36.852 0.300 . 1 . . . . 50 ASN CB . 19657 1 543 . 1 1 50 50 ASN N N 15 117.167 0.300 . 1 . . . . 50 ASN N . 19657 1 544 . 1 1 51 51 ALA H H 1 7.843 0.020 . 1 . . . . 51 ALA H . 19657 1 545 . 1 1 51 51 ALA HA H 1 4.432 0.020 . 1 . . . . 51 ALA HA . 19657 1 546 . 1 1 51 51 ALA HB1 H 1 1.293 0.020 . 1 . . . . 51 ALA QB . 19657 1 547 . 1 1 51 51 ALA HB2 H 1 1.293 0.020 . 1 . . . . 51 ALA QB . 19657 1 548 . 1 1 51 51 ALA HB3 H 1 1.293 0.020 . 1 . . . . 51 ALA QB . 19657 1 549 . 1 1 51 51 ALA C C 13 176.652 0.300 . 1 . . . . 51 ALA C . 19657 1 550 . 1 1 51 51 ALA CA C 13 52.253 0.300 . 1 . . . . 51 ALA CA . 19657 1 551 . 1 1 51 51 ALA CB C 13 20.338 0.300 . 1 . . . . 51 ALA CB . 19657 1 552 . 1 1 51 51 ALA N N 15 121.083 0.300 . 1 . . . . 51 ALA N . 19657 1 553 . 1 1 52 52 VAL H H 1 8.241 0.020 . 1 . . . . 52 VAL H . 19657 1 554 . 1 1 52 52 VAL HA H 1 4.899 0.020 . 1 . . . . 52 VAL HA . 19657 1 555 . 1 1 52 52 VAL HB H 1 1.910 0.020 . 1 . . . . 52 VAL HB . 19657 1 556 . 1 1 52 52 VAL HG11 H 1 0.973 0.020 . 2 . . . . 52 VAL QG1 . 19657 1 557 . 1 1 52 52 VAL HG12 H 1 0.973 0.020 . 2 . . . . 52 VAL QG1 . 19657 1 558 . 1 1 52 52 VAL HG13 H 1 0.973 0.020 . 2 . . . . 52 VAL QG1 . 19657 1 559 . 1 1 52 52 VAL HG21 H 1 0.886 0.020 . 2 . . . . 52 VAL QG2 . 19657 1 560 . 1 1 52 52 VAL HG22 H 1 0.886 0.020 . 2 . . . . 52 VAL QG2 . 19657 1 561 . 1 1 52 52 VAL HG23 H 1 0.886 0.020 . 2 . . . . 52 VAL QG2 . 19657 1 562 . 1 1 52 52 VAL C C 13 174.099 0.300 . 1 . . . . 52 VAL C . 19657 1 563 . 1 1 52 52 VAL CA C 13 60.544 0.300 . 1 . . . . 52 VAL CA . 19657 1 564 . 1 1 52 52 VAL CB C 13 35.019 0.300 . 1 . . . . 52 VAL CB . 19657 1 565 . 1 1 52 52 VAL CG1 C 13 22.027 0.300 . 2 . . . . 52 VAL CG1 . 19657 1 566 . 1 1 52 52 VAL CG2 C 13 21.153 0.300 . 2 . . . . 52 VAL CG2 . 19657 1 567 . 1 1 52 52 VAL N N 15 125.592 0.300 . 1 . . . . 52 VAL N . 19657 1 568 . 1 1 53 53 ASP H H 1 8.613 0.020 . 1 . . . . 53 ASP H . 19657 1 569 . 1 1 53 53 ASP HA H 1 4.923 0.020 . 1 . . . . 53 ASP HA . 19657 1 570 . 1 1 53 53 ASP HB2 H 1 2.627 0.020 . 2 . . . . 53 ASP HB2 . 19657 1 571 . 1 1 53 53 ASP HB3 H 1 2.400 0.020 . 2 . . . . 53 ASP HB3 . 19657 1 572 . 1 1 53 53 ASP C C 13 174.964 0.300 . 1 . . . . 53 ASP C . 19657 1 573 . 1 1 53 53 ASP CA C 13 52.981 0.300 . 1 . . . . 53 ASP CA . 19657 1 574 . 1 1 53 53 ASP CB C 13 43.412 0.300 . 1 . . . . 53 ASP CB . 19657 1 575 . 1 1 53 53 ASP N N 15 125.731 0.300 . 1 . . . . 53 ASP N . 19657 1 576 . 1 1 54 54 CYS H H 1 8.627 0.020 . 1 . . . . 54 CYS H . 19657 1 577 . 1 1 54 54 CYS HA H 1 4.634 0.020 . 1 . . . . 54 CYS HA . 19657 1 578 . 1 1 54 54 CYS HB2 H 1 3.478 0.020 . 2 . . . . 54 CYS HB2 . 19657 1 579 . 1 1 54 54 CYS HB3 H 1 3.403 0.020 . 2 . . . . 54 CYS HB3 . 19657 1 580 . 1 1 54 54 CYS C C 13 170.340 0.300 . 1 . . . . 54 CYS C . 19657 1 581 . 1 1 54 54 CYS CA C 13 53.697 0.300 . 1 . . . . 54 CYS CA . 19657 1 582 . 1 1 54 54 CYS CB C 13 44.199 0.300 . 1 . . . . 54 CYS CB . 19657 1 583 . 1 1 54 54 CYS N N 15 122.864 0.300 . 1 . . . . 54 CYS N . 19657 1 584 . 1 1 55 55 ASP H H 1 7.676 0.020 . 1 . . . . 55 ASP H . 19657 1 585 . 1 1 55 55 ASP HA H 1 4.582 0.020 . 1 . . . . 55 ASP HA . 19657 1 586 . 1 1 55 55 ASP HB2 H 1 2.721 0.020 . 2 . . . . 55 ASP HB2 . 19657 1 587 . 1 1 55 55 ASP HB3 H 1 2.620 0.020 . 2 . . . . 55 ASP HB3 . 19657 1 588 . 1 1 55 55 ASP C C 13 181.906 0.300 . 1 . . . . 55 ASP C . 19657 1 589 . 1 1 55 55 ASP CA C 13 55.426 0.300 . 1 . . . . 55 ASP CA . 19657 1 590 . 1 1 55 55 ASP CB C 13 42.245 0.300 . 1 . . . . 55 ASP CB . 19657 1 591 . 1 1 55 55 ASP N N 15 126.594 0.300 . 1 . . . . 55 ASP N . 19657 1 stop_ save_