data_53147 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53147 _Entry.Title ; Trypanosoma cruzi Tryparedoxin reduced ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-05-12 _Entry.Accession_date 2025-05-12 _Entry.Last_release_date 2025-05-12 _Entry.Original_release_date 2025-05-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Eric Schwegler . . . 0009-0008-7229-7292 53147 2 Ute Hellmich . A. . 0000-0001-7162-285X 53147 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53147 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 144 53147 '15N chemical shifts' 134 53147 '1H chemical shifts' 134 53147 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 . . 2025-08-19 . original BMRB . 53147 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53146 'Trypanosoma cruzi Tryparedoxin oxidized' 53147 EMBL Q4D1B8 'Tryparedoxin from Trypanosoma cruzi (strain CL Brener)' 53147 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53147 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40719813 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone NMR assignments of the essential oxidoreductase tryparedoxin from the human pathogenic parasite Trypanosoma cruzi ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 2025 _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 Eric Schwegler . . . . 53147 1 2 Ute Hellmich . A. . . 53147 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Chagas Disease, Trypanosoma cruzi, Tryparedoxin' 53147 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53147 _Assembly.ID 1 _Assembly.Name Tryparedoxin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 16222.47 _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 Tryparedoxin 1 $entity_1 . . yes native no no . . . 53147 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53147 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMGSGLAKYLPSTIKLVSK SGTVSPISLAGKTVFFYFSA SWCPPCRGFTPTLVEFYEKF RESKNFEVVLVTWDDEEEAY NGYFAKMPWLAIPFSSRAEL EALRSTFGVETIPTVIAVNA DTGAVVSTKGRERLLTDPEG KNFPWSD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -2,G -1,A 0,M 1,G ... ; _Entity.Polymer_author_seq_details 'Methionine residue 1 from the native protein sequence was replaced by residues "GAMG" (remainings of a TEV cleavage tag).' _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 147 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16222.47 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes EMBL Q4D1B8 . 'Tryparedoxin from Trypanosoma cruzi (strain CL Brener)' . . . . . . . . . . . . . . 53147 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'oxidoreductase, distribution of reducing equivalents within the cell' 53147 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 -2 GLY . 53147 1 2 -1 ALA . 53147 1 3 0 MET . 53147 1 4 1 GLY . 53147 1 5 2 SER . 53147 1 6 3 GLY . 53147 1 7 4 LEU . 53147 1 8 5 ALA . 53147 1 9 6 LYS . 53147 1 10 7 TYR . 53147 1 11 8 LEU . 53147 1 12 9 PRO . 53147 1 13 10 SER . 53147 1 14 11 THR . 53147 1 15 12 ILE . 53147 1 16 13 LYS . 53147 1 17 14 LEU . 53147 1 18 15 VAL . 53147 1 19 16 SER . 53147 1 20 17 LYS . 53147 1 21 18 SER . 53147 1 22 19 GLY . 53147 1 23 20 THR . 53147 1 24 21 VAL . 53147 1 25 22 SER . 53147 1 26 23 PRO . 53147 1 27 24 ILE . 53147 1 28 25 SER . 53147 1 29 26 LEU . 53147 1 30 27 ALA . 53147 1 31 28 GLY . 53147 1 32 29 LYS . 53147 1 33 30 THR . 53147 1 34 31 VAL . 53147 1 35 32 PHE . 53147 1 36 33 PHE . 53147 1 37 34 TYR . 53147 1 38 35 PHE . 53147 1 39 36 SER . 53147 1 40 37 ALA . 53147 1 41 38 SER . 53147 1 42 39 TRP . 53147 1 43 40 CYS . 53147 1 44 41 PRO . 53147 1 45 42 PRO . 53147 1 46 43 CYS . 53147 1 47 44 ARG . 53147 1 48 45 GLY . 53147 1 49 46 PHE . 53147 1 50 47 THR . 53147 1 51 48 PRO . 53147 1 52 49 THR . 53147 1 53 50 LEU . 53147 1 54 51 VAL . 53147 1 55 52 GLU . 53147 1 56 53 PHE . 53147 1 57 54 TYR . 53147 1 58 55 GLU . 53147 1 59 56 LYS . 53147 1 60 57 PHE . 53147 1 61 58 ARG . 53147 1 62 59 GLU . 53147 1 63 60 SER . 53147 1 64 61 LYS . 53147 1 65 62 ASN . 53147 1 66 63 PHE . 53147 1 67 64 GLU . 53147 1 68 65 VAL . 53147 1 69 66 VAL . 53147 1 70 67 LEU . 53147 1 71 68 VAL . 53147 1 72 69 THR . 53147 1 73 70 TRP . 53147 1 74 71 ASP . 53147 1 75 72 ASP . 53147 1 76 73 GLU . 53147 1 77 74 GLU . 53147 1 78 75 GLU . 53147 1 79 76 ALA . 53147 1 80 77 TYR . 53147 1 81 78 ASN . 53147 1 82 79 GLY . 53147 1 83 80 TYR . 53147 1 84 81 PHE . 53147 1 85 82 ALA . 53147 1 86 83 LYS . 53147 1 87 84 MET . 53147 1 88 85 PRO . 53147 1 89 86 TRP . 53147 1 90 87 LEU . 53147 1 91 88 ALA . 53147 1 92 89 ILE . 53147 1 93 90 PRO . 53147 1 94 91 PHE . 53147 1 95 92 SER . 53147 1 96 93 SER . 53147 1 97 94 ARG . 53147 1 98 95 ALA . 53147 1 99 96 GLU . 53147 1 100 97 LEU . 53147 1 101 98 GLU . 53147 1 102 99 ALA . 53147 1 103 100 LEU . 53147 1 104 101 ARG . 53147 1 105 102 SER . 53147 1 106 103 THR . 53147 1 107 104 PHE . 53147 1 108 105 GLY . 53147 1 109 106 VAL . 53147 1 110 107 GLU . 53147 1 111 108 THR . 53147 1 112 109 ILE . 53147 1 113 110 PRO . 53147 1 114 111 THR . 53147 1 115 112 VAL . 53147 1 116 113 ILE . 53147 1 117 114 ALA . 53147 1 118 115 VAL . 53147 1 119 116 ASN . 53147 1 120 117 ALA . 53147 1 121 118 ASP . 53147 1 122 119 THR . 53147 1 123 120 GLY . 53147 1 124 121 ALA . 53147 1 125 122 VAL . 53147 1 126 123 VAL . 53147 1 127 124 SER . 53147 1 128 125 THR . 53147 1 129 126 LYS . 53147 1 130 127 GLY . 53147 1 131 128 ARG . 53147 1 132 129 GLU . 53147 1 133 130 ARG . 53147 1 134 131 LEU . 53147 1 135 132 LEU . 53147 1 136 133 THR . 53147 1 137 134 ASP . 53147 1 138 135 PRO . 53147 1 139 136 GLU . 53147 1 140 137 GLY . 53147 1 141 138 LYS . 53147 1 142 139 ASN . 53147 1 143 140 PHE . 53147 1 144 141 PRO . 53147 1 145 142 TRP . 53147 1 146 143 SER . 53147 1 147 144 ASP . 53147 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 . GLY 1 1 53147 1 . ALA 2 2 53147 1 . MET 3 3 53147 1 . GLY 4 4 53147 1 . SER 5 5 53147 1 . GLY 6 6 53147 1 . LEU 7 7 53147 1 . ALA 8 8 53147 1 . LYS 9 9 53147 1 . TYR 10 10 53147 1 . LEU 11 11 53147 1 . PRO 12 12 53147 1 . SER 13 13 53147 1 . THR 14 14 53147 1 . ILE 15 15 53147 1 . LYS 16 16 53147 1 . LEU 17 17 53147 1 . VAL 18 18 53147 1 . SER 19 19 53147 1 . LYS 20 20 53147 1 . SER 21 21 53147 1 . GLY 22 22 53147 1 . THR 23 23 53147 1 . VAL 24 24 53147 1 . SER 25 25 53147 1 . PRO 26 26 53147 1 . ILE 27 27 53147 1 . SER 28 28 53147 1 . LEU 29 29 53147 1 . ALA 30 30 53147 1 . GLY 31 31 53147 1 . LYS 32 32 53147 1 . THR 33 33 53147 1 . VAL 34 34 53147 1 . PHE 35 35 53147 1 . PHE 36 36 53147 1 . TYR 37 37 53147 1 . PHE 38 38 53147 1 . SER 39 39 53147 1 . ALA 40 40 53147 1 . SER 41 41 53147 1 . TRP 42 42 53147 1 . CYS 43 43 53147 1 . PRO 44 44 53147 1 . PRO 45 45 53147 1 . CYS 46 46 53147 1 . ARG 47 47 53147 1 . GLY 48 48 53147 1 . PHE 49 49 53147 1 . THR 50 50 53147 1 . PRO 51 51 53147 1 . THR 52 52 53147 1 . LEU 53 53 53147 1 . VAL 54 54 53147 1 . GLU 55 55 53147 1 . PHE 56 56 53147 1 . TYR 57 57 53147 1 . GLU 58 58 53147 1 . LYS 59 59 53147 1 . PHE 60 60 53147 1 . ARG 61 61 53147 1 . GLU 62 62 53147 1 . SER 63 63 53147 1 . LYS 64 64 53147 1 . ASN 65 65 53147 1 . PHE 66 66 53147 1 . GLU 67 67 53147 1 . VAL 68 68 53147 1 . VAL 69 69 53147 1 . LEU 70 70 53147 1 . VAL 71 71 53147 1 . THR 72 72 53147 1 . TRP 73 73 53147 1 . ASP 74 74 53147 1 . ASP 75 75 53147 1 . GLU 76 76 53147 1 . GLU 77 77 53147 1 . GLU 78 78 53147 1 . ALA 79 79 53147 1 . TYR 80 80 53147 1 . ASN 81 81 53147 1 . GLY 82 82 53147 1 . TYR 83 83 53147 1 . PHE 84 84 53147 1 . ALA 85 85 53147 1 . LYS 86 86 53147 1 . MET 87 87 53147 1 . PRO 88 88 53147 1 . TRP 89 89 53147 1 . LEU 90 90 53147 1 . ALA 91 91 53147 1 . ILE 92 92 53147 1 . PRO 93 93 53147 1 . PHE 94 94 53147 1 . SER 95 95 53147 1 . SER 96 96 53147 1 . ARG 97 97 53147 1 . ALA 98 98 53147 1 . GLU 99 99 53147 1 . LEU 100 100 53147 1 . GLU 101 101 53147 1 . ALA 102 102 53147 1 . LEU 103 103 53147 1 . ARG 104 104 53147 1 . SER 105 105 53147 1 . THR 106 106 53147 1 . PHE 107 107 53147 1 . GLY 108 108 53147 1 . VAL 109 109 53147 1 . GLU 110 110 53147 1 . THR 111 111 53147 1 . ILE 112 112 53147 1 . PRO 113 113 53147 1 . THR 114 114 53147 1 . VAL 115 115 53147 1 . ILE 116 116 53147 1 . ALA 117 117 53147 1 . VAL 118 118 53147 1 . ASN 119 119 53147 1 . ALA 120 120 53147 1 . ASP 121 121 53147 1 . THR 122 122 53147 1 . GLY 123 123 53147 1 . ALA 124 124 53147 1 . VAL 125 125 53147 1 . VAL 126 126 53147 1 . SER 127 127 53147 1 . THR 128 128 53147 1 . LYS 129 129 53147 1 . GLY 130 130 53147 1 . ARG 131 131 53147 1 . GLU 132 132 53147 1 . ARG 133 133 53147 1 . LEU 134 134 53147 1 . LEU 135 135 53147 1 . THR 136 136 53147 1 . ASP 137 137 53147 1 . PRO 138 138 53147 1 . GLU 139 139 53147 1 . GLY 140 140 53147 1 . LYS 141 141 53147 1 . ASN 142 142 53147 1 . PHE 143 143 53147 1 . PRO 144 144 53147 1 . TRP 145 145 53147 1 . SER 146 146 53147 1 . ASP 147 147 53147 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53147 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 5693 organism . 'Trypanosoma cruzi' 'Trypanosoma cruzi' . . Eukaryota . Trypanosoma cruzi 'CL Brener' . . . . . . . . . . TcCL_NonESM13198 . 53147 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53147 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pETtrx_1b . . . 53147 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53147 _Sample.ID 1 _Sample.Name Tryparedoxin _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 Tryparedoxin '[U-13C; U-15N]' . . 1 $entity_1 . . 330 . . uM . . . . 53147 1 2 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 53147 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 53147 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 53147 1 5 DSS 'natural abundance' . . . . . . 150 . . uM . . . . 53147 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 53147 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'T. cruzi Tryparedoxin' _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 7.5 . pH 53147 1 temperature 298 . K 53147 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53147 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'collection, processing' . 53147 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53147 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53147 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53147 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance Neo 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53147 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53147 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53147 1 3 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53147 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53147 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'T. cruzi Tryparedoxin' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 53147 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53147 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53147 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53147 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_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 $chem_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' . . . 53147 1 2 '3D HNCA' . . . 53147 1 3 '3D HN(CO)CA' . . . 53147 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 1 $software_1 . . 53147 1 2 $software_2 . . 53147 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ALA CA C 13 52.430 0.000 . 1 . . . . . -1 ALA CA . 53147 1 2 . 1 . 1 3 3 MET H H 1 8.624 0.007 . 1 . . . . . 0 MET H . 53147 1 3 . 1 . 1 3 3 MET CA C 13 55.941 0.004 . 1 . . . . . 0 MET CA . 53147 1 4 . 1 . 1 3 3 MET N N 15 119.910 0.009 . 1 . . . . . 0 MET N . 53147 1 5 . 1 . 1 4 4 GLY H H 1 8.770 0.001 . 1 . . . . . 1 GLY H . 53147 1 6 . 1 . 1 4 4 GLY CA C 13 45.589 0.005 . 1 . . . . . 1 GLY CA . 53147 1 7 . 1 . 1 4 4 GLY N N 15 110.059 0.008 . 1 . . . . . 1 GLY N . 53147 1 8 . 1 . 1 5 5 SER H H 1 8.250 0.002 . 1 . . . . . 2 SER H . 53147 1 9 . 1 . 1 5 5 SER CA C 13 59.152 0.007 . 1 . . . . . 2 SER CA . 53147 1 10 . 1 . 1 5 5 SER N N 15 114.929 0.005 . 1 . . . . . 2 SER N . 53147 1 11 . 1 . 1 6 6 GLY H H 1 8.328 0.003 . 1 . . . . . 3 GLY H . 53147 1 12 . 1 . 1 6 6 GLY CA C 13 46.621 0.003 . 1 . . . . . 3 GLY CA . 53147 1 13 . 1 . 1 6 6 GLY N N 15 112.124 0.005 . 1 . . . . . 3 GLY N . 53147 1 14 . 1 . 1 7 7 LEU H H 1 8.113 0.002 . 1 . . . . . 4 LEU H . 53147 1 15 . 1 . 1 7 7 LEU CA C 13 56.044 0.012 . 1 . . . . . 4 LEU CA . 53147 1 16 . 1 . 1 7 7 LEU N N 15 119.714 0.005 . 1 . . . . . 4 LEU N . 53147 1 17 . 1 . 1 8 8 ALA H H 1 7.699 0.002 . 1 . . . . . 5 ALA H . 53147 1 18 . 1 . 1 8 8 ALA CA C 13 54.039 0.017 . 1 . . . . . 5 ALA CA . 53147 1 19 . 1 . 1 8 8 ALA N N 15 121.411 0.005 . 1 . . . . . 5 ALA N . 53147 1 20 . 1 . 1 9 9 LYS H H 1 7.354 0.001 . 1 . . . . . 6 LYS H . 53147 1 21 . 1 . 1 9 9 LYS CA C 13 58.153 0.005 . 1 . . . . . 6 LYS CA . 53147 1 22 . 1 . 1 9 9 LYS N N 15 115.631 0.005 . 1 . . . . . 6 LYS N . 53147 1 23 . 1 . 1 10 10 TYR H H 1 7.513 0.002 . 1 . . . . . 7 TYR H . 53147 1 24 . 1 . 1 10 10 TYR CA C 13 57.225 0.007 . 1 . . . . . 7 TYR CA . 53147 1 25 . 1 . 1 10 10 TYR N N 15 115.425 0.005 . 1 . . . . . 7 TYR N . 53147 1 26 . 1 . 1 11 11 LEU H H 1 8.182 0.001 . 1 . . . . . 8 LEU H . 53147 1 27 . 1 . 1 11 11 LEU CA C 13 50.490 0.000 . 1 . . . . . 8 LEU CA . 53147 1 28 . 1 . 1 11 11 LEU N N 15 117.482 0.005 . 1 . . . . . 8 LEU N . 53147 1 29 . 1 . 1 12 12 PRO CA C 13 62.619 0.000 . 1 . . . . . 9 PRO CA . 53147 1 30 . 1 . 1 13 13 SER H H 1 8.881 0.002 . 1 . . . . . 10 SER H . 53147 1 31 . 1 . 1 13 13 SER CA C 13 61.218 0.007 . 1 . . . . . 10 SER CA . 53147 1 32 . 1 . 1 13 13 SER N N 15 116.374 0.004 . 1 . . . . . 10 SER N . 53147 1 33 . 1 . 1 14 14 THR H H 1 7.192 0.003 . 1 . . . . . 11 THR H . 53147 1 34 . 1 . 1 14 14 THR CA C 13 61.425 0.009 . 1 . . . . . 11 THR CA . 53147 1 35 . 1 . 1 14 14 THR N N 15 107.213 0.002 . 1 . . . . . 11 THR N . 53147 1 36 . 1 . 1 15 15 ILE H H 1 7.620 0.002 . 1 . . . . . 12 ILE H . 53147 1 37 . 1 . 1 15 15 ILE CA C 13 61.536 0.015 . 1 . . . . . 12 ILE CA . 53147 1 38 . 1 . 1 15 15 ILE N N 15 123.411 0.002 . 1 . . . . . 12 ILE N . 53147 1 39 . 1 . 1 16 16 LYS H H 1 8.052 0.001 . 1 . . . . . 13 LYS H . 53147 1 40 . 1 . 1 16 16 LYS CA C 13 54.692 0.001 . 1 . . . . . 13 LYS CA . 53147 1 41 . 1 . 1 16 16 LYS N N 15 125.522 0.002 . 1 . . . . . 13 LYS N . 53147 1 42 . 1 . 1 17 17 LEU H H 1 8.410 0.002 . 1 . . . . . 14 LEU H . 53147 1 43 . 1 . 1 17 17 LEU CA C 13 53.932 0.011 . 1 . . . . . 14 LEU CA . 53147 1 44 . 1 . 1 17 17 LEU N N 15 120.257 0.002 . 1 . . . . . 14 LEU N . 53147 1 45 . 1 . 1 18 18 VAL H H 1 8.938 0.003 . 1 . . . . . 15 VAL H . 53147 1 46 . 1 . 1 18 18 VAL CA C 13 62.253 0.004 . 1 . . . . . 15 VAL CA . 53147 1 47 . 1 . 1 18 18 VAL N N 15 118.812 0.001 . 1 . . . . . 15 VAL N . 53147 1 48 . 1 . 1 19 19 SER H H 1 8.245 0.003 . 1 . . . . . 16 SER H . 53147 1 49 . 1 . 1 19 19 SER CA C 13 56.358 0.001 . 1 . . . . . 16 SER CA . 53147 1 50 . 1 . 1 19 19 SER N N 15 117.962 0.001 . 1 . . . . . 16 SER N . 53147 1 51 . 1 . 1 20 20 LYS H H 1 8.887 0.002 . 1 . . . . . 17 LYS H . 53147 1 52 . 1 . 1 20 20 LYS CA C 13 58.789 0.000 . 1 . . . . . 17 LYS CA . 53147 1 53 . 1 . 1 20 20 LYS N N 15 120.254 0.002 . 1 . . . . . 17 LYS N . 53147 1 54 . 1 . 1 21 21 SER H H 1 8.148 0.003 . 1 . . . . . 18 SER H . 53147 1 55 . 1 . 1 21 21 SER CA C 13 57.881 0.031 . 1 . . . . . 18 SER CA . 53147 1 56 . 1 . 1 21 21 SER N N 15 111.437 0.004 . 1 . . . . . 18 SER N . 53147 1 57 . 1 . 1 22 22 GLY H H 1 7.569 0.002 . 1 . . . . . 19 GLY H . 53147 1 58 . 1 . 1 22 22 GLY CA C 13 45.159 0.005 . 1 . . . . . 19 GLY CA . 53147 1 59 . 1 . 1 22 22 GLY N N 15 110.847 0.001 . 1 . . . . . 19 GLY N . 53147 1 60 . 1 . 1 23 23 THR H H 1 8.360 0.002 . 1 . . . . . 20 THR H . 53147 1 61 . 1 . 1 23 23 THR CA C 13 60.661 0.010 . 1 . . . . . 20 THR CA . 53147 1 62 . 1 . 1 23 23 THR N N 15 113.689 0.001 . 1 . . . . . 20 THR N . 53147 1 63 . 1 . 1 24 24 VAL H H 1 9.099 0.003 . 1 . . . . . 21 VAL H . 53147 1 64 . 1 . 1 24 24 VAL CA C 13 60.739 0.024 . 1 . . . . . 21 VAL CA . 53147 1 65 . 1 . 1 24 24 VAL N N 15 120.178 0.008 . 1 . . . . . 21 VAL N . 53147 1 66 . 1 . 1 25 25 SER H H 1 8.832 0.002 . 1 . . . . . 22 SER H . 53147 1 67 . 1 . 1 25 25 SER CA C 13 55.764 0.000 . 1 . . . . . 22 SER CA . 53147 1 68 . 1 . 1 25 25 SER N N 15 119.682 0.004 . 1 . . . . . 22 SER N . 53147 1 69 . 1 . 1 26 26 PRO CA C 13 65.699 0.000 . 1 . . . . . 23 PRO CA . 53147 1 70 . 1 . 1 27 27 ILE H H 1 7.904 0.002 . 1 . . . . . 24 ILE H . 53147 1 71 . 1 . 1 27 27 ILE CA C 13 63.000 0.017 . 1 . . . . . 24 ILE CA . 53147 1 72 . 1 . 1 27 27 ILE N N 15 116.628 0.001 . 1 . . . . . 24 ILE N . 53147 1 73 . 1 . 1 28 28 SER H H 1 7.944 0.001 . 1 . . . . . 25 SER H . 53147 1 74 . 1 . 1 28 28 SER CA C 13 60.662 0.010 . 1 . . . . . 25 SER CA . 53147 1 75 . 1 . 1 28 28 SER N N 15 117.171 0.001 . 1 . . . . . 25 SER N . 53147 1 76 . 1 . 1 29 29 LEU H H 1 7.761 0.001 . 1 . . . . . 26 LEU H . 53147 1 77 . 1 . 1 29 29 LEU CA C 13 54.378 0.027 . 1 . . . . . 26 LEU CA . 53147 1 78 . 1 . 1 29 29 LEU N N 15 121.699 0.001 . 1 . . . . . 26 LEU N . 53147 1 79 . 1 . 1 30 30 ALA H H 1 6.954 0.002 . 1 . . . . . 27 ALA H . 53147 1 80 . 1 . 1 30 30 ALA CA C 13 53.847 0.007 . 1 . . . . . 27 ALA CA . 53147 1 81 . 1 . 1 30 30 ALA N N 15 118.833 0.000 . 1 . . . . . 27 ALA N . 53147 1 82 . 1 . 1 31 31 GLY H H 1 9.333 0.001 . 1 . . . . . 28 GLY H . 53147 1 83 . 1 . 1 31 31 GLY CA C 13 45.976 0.006 . 1 . . . . . 28 GLY CA . 53147 1 84 . 1 . 1 31 31 GLY N N 15 112.143 0.010 . 1 . . . . . 28 GLY N . 53147 1 85 . 1 . 1 32 32 LYS H H 1 7.603 0.002 . 1 . . . . . 29 LYS H . 53147 1 86 . 1 . 1 32 32 LYS CA C 13 56.167 0.001 . 1 . . . . . 29 LYS CA . 53147 1 87 . 1 . 1 32 32 LYS N N 15 117.685 0.002 . 1 . . . . . 29 LYS N . 53147 1 88 . 1 . 1 33 33 THR H H 1 7.800 0.003 . 1 . . . . . 30 THR H . 53147 1 89 . 1 . 1 33 33 THR CA C 13 63.966 0.010 . 1 . . . . . 30 THR CA . 53147 1 90 . 1 . 1 33 33 THR N N 15 117.221 0.002 . 1 . . . . . 30 THR N . 53147 1 91 . 1 . 1 34 34 VAL H H 1 9.498 0.003 . 1 . . . . . 31 VAL H . 53147 1 92 . 1 . 1 34 34 VAL CA C 13 61.229 0.002 . 1 . . . . . 31 VAL CA . 53147 1 93 . 1 . 1 34 34 VAL N N 15 127.786 0.001 . 1 . . . . . 31 VAL N . 53147 1 94 . 1 . 1 35 35 PHE H H 1 9.427 0.003 . 1 . . . . . 32 PHE H . 53147 1 95 . 1 . 1 35 35 PHE CA C 13 54.792 0.006 . 1 . . . . . 32 PHE CA . 53147 1 96 . 1 . 1 35 35 PHE N N 15 126.019 0.004 . 1 . . . . . 32 PHE N . 53147 1 97 . 1 . 1 36 36 PHE H H 1 9.768 0.001 . 1 . . . . . 33 PHE H . 53147 1 98 . 1 . 1 36 36 PHE CA C 13 57.861 0.035 . 1 . . . . . 33 PHE CA . 53147 1 99 . 1 . 1 36 36 PHE N N 15 124.383 0.002 . 1 . . . . . 33 PHE N . 53147 1 100 . 1 . 1 37 37 TYR H H 1 8.932 0.002 . 1 . . . . . 34 TYR H . 53147 1 101 . 1 . 1 37 37 TYR CA C 13 53.013 0.005 . 1 . . . . . 34 TYR CA . 53147 1 102 . 1 . 1 37 37 TYR N N 15 125.875 0.014 . 1 . . . . . 34 TYR N . 53147 1 103 . 1 . 1 38 38 PHE H H 1 9.294 0.002 . 1 . . . . . 35 PHE H . 53147 1 104 . 1 . 1 38 38 PHE CA C 13 56.290 0.000 . 1 . . . . . 35 PHE CA . 53147 1 105 . 1 . 1 38 38 PHE N N 15 130.514 0.005 . 1 . . . . . 35 PHE N . 53147 1 106 . 1 . 1 39 39 SER H H 1 7.050 0.004 . 1 . . . . . 36 SER H . 53147 1 107 . 1 . 1 39 39 SER CA C 13 55.475 0.000 . 1 . . . . . 36 SER CA . 53147 1 108 . 1 . 1 39 39 SER N N 15 112.907 0.006 . 1 . . . . . 36 SER N . 53147 1 109 . 1 . 1 40 40 ALA CA C 13 51.194 0.000 . 1 . . . . . 37 ALA CA . 53147 1 110 . 1 . 1 41 41 SER H H 1 9.804 0.005 . 1 . . . . . 38 SER H . 53147 1 111 . 1 . 1 41 41 SER CA C 13 60.703 0.030 . 1 . . . . . 38 SER CA . 53147 1 112 . 1 . 1 41 41 SER N N 15 118.791 0.002 . 1 . . . . . 38 SER N . 53147 1 113 . 1 . 1 42 42 TRP H H 1 6.347 0.001 . 1 . . . . . 39 TRP H . 53147 1 114 . 1 . 1 42 42 TRP CA C 13 54.041 0.017 . 1 . . . . . 39 TRP CA . 53147 1 115 . 1 . 1 42 42 TRP N N 15 115.963 0.007 . 1 . . . . . 39 TRP N . 53147 1 116 . 1 . 1 43 43 CYS H H 1 6.735 0.001 . 1 . . . . . 40 CYS H . 53147 1 117 . 1 . 1 43 43 CYS CA C 13 55.709 0.000 . 1 . . . . . 40 CYS CA . 53147 1 118 . 1 . 1 43 43 CYS N N 15 126.913 0.004 . 1 . . . . . 40 CYS N . 53147 1 119 . 1 . 1 46 46 CYS H H 1 8.158 0.001 . 1 . . . . . 43 CYS H . 53147 1 120 . 1 . 1 46 46 CYS CA C 13 66.704 0.073 . 1 . . . . . 43 CYS CA . 53147 1 121 . 1 . 1 46 46 CYS N N 15 123.396 0.007 . 1 . . . . . 43 CYS N . 53147 1 122 . 1 . 1 47 47 ARG H H 1 8.089 0.006 . 1 . . . . . 44 ARG H . 53147 1 123 . 1 . 1 47 47 ARG CA C 13 59.356 0.010 . 1 . . . . . 44 ARG CA . 53147 1 124 . 1 . 1 47 47 ARG N N 15 118.526 0.001 . 1 . . . . . 44 ARG N . 53147 1 125 . 1 . 1 48 48 GLY H H 1 8.089 0.001 . 1 . . . . . 45 GLY H . 53147 1 126 . 1 . 1 48 48 GLY CA C 13 45.989 0.002 . 1 . . . . . 45 GLY CA . 53147 1 127 . 1 . 1 48 48 GLY N N 15 102.768 0.003 . 1 . . . . . 45 GLY N . 53147 1 128 . 1 . 1 49 49 PHE H H 1 8.106 0.007 . 1 . . . . . 46 PHE H . 53147 1 129 . 1 . 1 49 49 PHE CA C 13 60.094 0.010 . 1 . . . . . 46 PHE CA . 53147 1 130 . 1 . 1 49 49 PHE N N 15 122.570 0.005 . 1 . . . . . 46 PHE N . 53147 1 131 . 1 . 1 50 50 THR H H 1 8.935 0.006 . 1 . . . . . 47 THR H . 53147 1 132 . 1 . 1 50 50 THR CA C 13 69.666 0.000 . 1 . . . . . 47 THR CA . 53147 1 133 . 1 . 1 50 50 THR N N 15 116.747 0.001 . 1 . . . . . 47 THR N . 53147 1 134 . 1 . 1 51 51 PRO CA C 13 66.357 0.000 . 1 . . . . . 48 PRO CA . 53147 1 135 . 1 . 1 52 52 THR H H 1 7.229 0.002 . 1 . . . . . 49 THR H . 53147 1 136 . 1 . 1 52 52 THR CA C 13 66.148 0.002 . 1 . . . . . 49 THR CA . 53147 1 137 . 1 . 1 52 52 THR N N 15 117.218 0.001 . 1 . . . . . 49 THR N . 53147 1 138 . 1 . 1 53 53 LEU H H 1 7.231 0.001 . 1 . . . . . 50 LEU H . 53147 1 139 . 1 . 1 53 53 LEU CA C 13 57.356 0.000 . 1 . . . . . 50 LEU CA . 53147 1 140 . 1 . 1 53 53 LEU N N 15 124.425 0.011 . 1 . . . . . 50 LEU N . 53147 1 141 . 1 . 1 54 54 VAL H H 1 8.968 0.002 . 1 . . . . . 51 VAL H . 53147 1 142 . 1 . 1 54 54 VAL CA C 13 68.377 0.007 . 1 . . . . . 51 VAL CA . 53147 1 143 . 1 . 1 54 54 VAL N N 15 120.962 0.007 . 1 . . . . . 51 VAL N . 53147 1 144 . 1 . 1 55 55 GLU H H 1 7.854 0.004 . 1 . . . . . 52 GLU H . 53147 1 145 . 1 . 1 55 55 GLU CA C 13 59.765 0.025 . 1 . . . . . 52 GLU CA . 53147 1 146 . 1 . 1 55 55 GLU N N 15 118.681 0.007 . 1 . . . . . 52 GLU N . 53147 1 147 . 1 . 1 56 56 PHE H H 1 7.677 0.002 . 1 . . . . . 53 PHE H . 53147 1 148 . 1 . 1 56 56 PHE CA C 13 62.021 0.003 . 1 . . . . . 53 PHE CA . 53147 1 149 . 1 . 1 56 56 PHE N N 15 119.389 0.007 . 1 . . . . . 53 PHE N . 53147 1 150 . 1 . 1 57 57 TYR H H 1 9.182 0.003 . 1 . . . . . 54 TYR H . 53147 1 151 . 1 . 1 57 57 TYR CA C 13 61.967 0.018 . 1 . . . . . 54 TYR CA . 53147 1 152 . 1 . 1 57 57 TYR N N 15 120.321 0.002 . 1 . . . . . 54 TYR N . 53147 1 153 . 1 . 1 58 58 GLU H H 1 9.112 0.002 . 1 . . . . . 55 GLU H . 53147 1 154 . 1 . 1 58 58 GLU CA C 13 59.341 0.002 . 1 . . . . . 55 GLU CA . 53147 1 155 . 1 . 1 58 58 GLU N N 15 117.260 0.002 . 1 . . . . . 55 GLU N . 53147 1 156 . 1 . 1 59 59 LYS H H 1 7.491 0.002 . 1 . . . . . 56 LYS H . 53147 1 157 . 1 . 1 59 59 LYS CA C 13 59.092 0.009 . 1 . . . . . 56 LYS CA . 53147 1 158 . 1 . 1 59 59 LYS N N 15 115.817 0.005 . 1 . . . . . 56 LYS N . 53147 1 159 . 1 . 1 60 60 PHE H H 1 7.930 0.003 . 1 . . . . . 57 PHE H . 53147 1 160 . 1 . 1 60 60 PHE CA C 13 58.412 0.014 . 1 . . . . . 57 PHE CA . 53147 1 161 . 1 . 1 60 60 PHE N N 15 113.312 0.002 . 1 . . . . . 57 PHE N . 53147 1 162 . 1 . 1 61 61 ARG H H 1 8.100 0.002 . 1 . . . . . 58 ARG H . 53147 1 163 . 1 . 1 61 61 ARG CA C 13 59.823 0.004 . 1 . . . . . 58 ARG CA . 53147 1 164 . 1 . 1 61 61 ARG N N 15 121.254 0.002 . 1 . . . . . 58 ARG N . 53147 1 165 . 1 . 1 62 62 GLU H H 1 7.538 0.004 . 1 . . . . . 59 GLU H . 53147 1 166 . 1 . 1 62 62 GLU CA C 13 58.368 0.008 . 1 . . . . . 59 GLU CA . 53147 1 167 . 1 . 1 62 62 GLU N N 15 116.097 0.010 . 1 . . . . . 59 GLU N . 53147 1 168 . 1 . 1 63 63 SER H H 1 8.463 0.001 . 1 . . . . . 60 SER H . 53147 1 169 . 1 . 1 63 63 SER CA C 13 60.974 0.008 . 1 . . . . . 60 SER CA . 53147 1 170 . 1 . 1 63 63 SER N N 15 116.431 0.002 . 1 . . . . . 60 SER N . 53147 1 171 . 1 . 1 64 64 LYS H H 1 8.595 0.001 . 1 . . . . . 61 LYS H . 53147 1 172 . 1 . 1 64 64 LYS CA C 13 56.183 0.024 . 1 . . . . . 61 LYS CA . 53147 1 173 . 1 . 1 64 64 LYS N N 15 118.643 0.005 . 1 . . . . . 61 LYS N . 53147 1 174 . 1 . 1 65 65 ASN H H 1 7.188 0.003 . 1 . . . . . 62 ASN H . 53147 1 175 . 1 . 1 65 65 ASN CA C 13 53.560 0.006 . 1 . . . . . 62 ASN CA . 53147 1 176 . 1 . 1 65 65 ASN N N 15 118.737 0.002 . 1 . . . . . 62 ASN N . 53147 1 177 . 1 . 1 66 66 PHE H H 1 8.240 0.002 . 1 . . . . . 63 PHE H . 53147 1 178 . 1 . 1 66 66 PHE CA C 13 54.892 0.003 . 1 . . . . . 63 PHE CA . 53147 1 179 . 1 . 1 66 66 PHE N N 15 115.223 0.003 . 1 . . . . . 63 PHE N . 53147 1 180 . 1 . 1 67 67 GLU H H 1 8.583 0.001 . 1 . . . . . 64 GLU H . 53147 1 181 . 1 . 1 67 67 GLU CA C 13 52.724 0.018 . 1 . . . . . 64 GLU CA . 53147 1 182 . 1 . 1 67 67 GLU N N 15 118.513 0.002 . 1 . . . . . 64 GLU N . 53147 1 183 . 1 . 1 68 68 VAL H H 1 9.830 0.004 . 1 . . . . . 65 VAL H . 53147 1 184 . 1 . 1 68 68 VAL CA C 13 60.749 0.000 . 1 . . . . . 65 VAL CA . 53147 1 185 . 1 . 1 68 68 VAL N N 15 127.482 0.007 . 1 . . . . . 65 VAL N . 53147 1 186 . 1 . 1 69 69 VAL H H 1 8.843 0.002 . 1 . . . . . 66 VAL H . 53147 1 187 . 1 . 1 69 69 VAL CA C 13 59.863 0.010 . 1 . . . . . 66 VAL CA . 53147 1 188 . 1 . 1 69 69 VAL N N 15 124.871 0.003 . 1 . . . . . 66 VAL N . 53147 1 189 . 1 . 1 70 70 LEU H H 1 9.672 0.002 . 1 . . . . . 67 LEU H . 53147 1 190 . 1 . 1 70 70 LEU CA C 13 55.942 0.005 . 1 . . . . . 67 LEU CA . 53147 1 191 . 1 . 1 70 70 LEU N N 15 129.000 0.002 . 1 . . . . . 67 LEU N . 53147 1 192 . 1 . 1 71 71 VAL H H 1 9.419 0.002 . 1 . . . . . 68 VAL H . 53147 1 193 . 1 . 1 71 71 VAL CA C 13 61.608 0.010 . 1 . . . . . 68 VAL CA . 53147 1 194 . 1 . 1 71 71 VAL N N 15 135.223 0.007 . 1 . . . . . 68 VAL N . 53147 1 195 . 1 . 1 72 72 THR H H 1 8.282 0.003 . 1 . . . . . 69 THR H . 53147 1 196 . 1 . 1 72 72 THR CA C 13 64.314 0.022 . 1 . . . . . 69 THR CA . 53147 1 197 . 1 . 1 72 72 THR N N 15 120.145 0.002 . 1 . . . . . 69 THR N . 53147 1 198 . 1 . 1 73 73 TRP H H 1 8.233 0.003 . 1 . . . . . 70 TRP H . 53147 1 199 . 1 . 1 73 73 TRP CA C 13 56.621 0.003 . 1 . . . . . 70 TRP CA . 53147 1 200 . 1 . 1 73 73 TRP N N 15 125.385 0.003 . 1 . . . . . 70 TRP N . 53147 1 201 . 1 . 1 74 74 ASP H H 1 9.834 0.003 . 1 . . . . . 71 ASP H . 53147 1 202 . 1 . 1 74 74 ASP CA C 13 58.135 0.028 . 1 . . . . . 71 ASP CA . 53147 1 203 . 1 . 1 74 74 ASP N N 15 123.723 0.004 . 1 . . . . . 71 ASP N . 53147 1 204 . 1 . 1 75 75 ASP H H 1 9.353 0.003 . 1 . . . . . 72 ASP H . 53147 1 205 . 1 . 1 75 75 ASP CA C 13 54.292 0.002 . 1 . . . . . 72 ASP CA . 53147 1 206 . 1 . 1 75 75 ASP N N 15 119.750 0.006 . 1 . . . . . 72 ASP N . 53147 1 207 . 1 . 1 76 76 GLU H H 1 8.495 0.001 . 1 . . . . . 73 GLU H . 53147 1 208 . 1 . 1 76 76 GLU CA C 13 55.126 0.005 . 1 . . . . . 73 GLU CA . 53147 1 209 . 1 . 1 76 76 GLU N N 15 121.875 0.003 . 1 . . . . . 73 GLU N . 53147 1 210 . 1 . 1 77 77 GLU H H 1 8.887 0.003 . 1 . . . . . 74 GLU H . 53147 1 211 . 1 . 1 77 77 GLU CA C 13 60.031 0.011 . 1 . . . . . 74 GLU CA . 53147 1 212 . 1 . 1 77 77 GLU N N 15 130.197 0.002 . 1 . . . . . 74 GLU N . 53147 1 213 . 1 . 1 78 78 GLU H H 1 9.080 0.003 . 1 . . . . . 75 GLU H . 53147 1 214 . 1 . 1 78 78 GLU CA C 13 59.715 0.022 . 1 . . . . . 75 GLU CA . 53147 1 215 . 1 . 1 78 78 GLU N N 15 117.645 0.004 . 1 . . . . . 75 GLU N . 53147 1 216 . 1 . 1 79 79 ALA H H 1 7.099 0.002 . 1 . . . . . 76 ALA H . 53147 1 217 . 1 . 1 79 79 ALA CA C 13 54.741 0.004 . 1 . . . . . 76 ALA CA . 53147 1 218 . 1 . 1 79 79 ALA N N 15 123.344 0.004 . 1 . . . . . 76 ALA N . 53147 1 219 . 1 . 1 80 80 TYR H H 1 7.820 0.003 . 1 . . . . . 77 TYR H . 53147 1 220 . 1 . 1 80 80 TYR CA C 13 61.631 0.022 . 1 . . . . . 77 TYR CA . 53147 1 221 . 1 . 1 80 80 TYR N N 15 119.949 0.002 . 1 . . . . . 77 TYR N . 53147 1 222 . 1 . 1 81 81 ASN H H 1 9.217 0.002 . 1 . . . . . 78 ASN H . 53147 1 223 . 1 . 1 81 81 ASN CA C 13 55.900 0.003 . 1 . . . . . 78 ASN CA . 53147 1 224 . 1 . 1 81 81 ASN N N 15 119.928 0.002 . 1 . . . . . 78 ASN N . 53147 1 225 . 1 . 1 82 82 GLY H H 1 8.180 0.004 . 1 . . . . . 79 GLY H . 53147 1 226 . 1 . 1 82 82 GLY CA C 13 46.933 0.009 . 1 . . . . . 79 GLY CA . 53147 1 227 . 1 . 1 82 82 GLY N N 15 106.444 0.002 . 1 . . . . . 79 GLY N . 53147 1 228 . 1 . 1 83 83 TYR H H 1 7.838 0.003 . 1 . . . . . 80 TYR H . 53147 1 229 . 1 . 1 83 83 TYR CA C 13 58.162 0.008 . 1 . . . . . 80 TYR CA . 53147 1 230 . 1 . 1 83 83 TYR N N 15 122.964 0.002 . 1 . . . . . 80 TYR N . 53147 1 231 . 1 . 1 84 84 PHE H H 1 9.027 0.003 . 1 . . . . . 81 PHE H . 53147 1 232 . 1 . 1 84 84 PHE CA C 13 58.540 0.019 . 1 . . . . . 81 PHE CA . 53147 1 233 . 1 . 1 84 84 PHE N N 15 118.941 0.002 . 1 . . . . . 81 PHE N . 53147 1 234 . 1 . 1 85 85 ALA H H 1 7.489 0.002 . 1 . . . . . 82 ALA H . 53147 1 235 . 1 . 1 85 85 ALA CA C 13 54.506 0.013 . 1 . . . . . 82 ALA CA . 53147 1 236 . 1 . 1 85 85 ALA N N 15 118.887 0.004 . 1 . . . . . 82 ALA N . 53147 1 237 . 1 . 1 86 86 LYS H H 1 6.889 0.001 . 1 . . . . . 83 LYS H . 53147 1 238 . 1 . 1 86 86 LYS CA C 13 55.555 0.016 . 1 . . . . . 83 LYS CA . 53147 1 239 . 1 . 1 86 86 LYS N N 15 114.249 0.002 . 1 . . . . . 83 LYS N . 53147 1 240 . 1 . 1 87 87 MET H H 1 7.519 0.002 . 1 . . . . . 84 MET H . 53147 1 241 . 1 . 1 87 87 MET CA C 13 52.288 0.000 . 1 . . . . . 84 MET CA . 53147 1 242 . 1 . 1 87 87 MET N N 15 118.519 0.002 . 1 . . . . . 84 MET N . 53147 1 243 . 1 . 1 88 88 PRO CA C 13 62.872 0.000 . 1 . . . . . 85 PRO CA . 53147 1 244 . 1 . 1 89 89 TRP H H 1 5.636 0.001 . 1 . . . . . 86 TRP H . 53147 1 245 . 1 . 1 89 89 TRP CA C 13 55.556 0.006 . 1 . . . . . 86 TRP CA . 53147 1 246 . 1 . 1 89 89 TRP N N 15 118.865 0.006 . 1 . . . . . 86 TRP N . 53147 1 247 . 1 . 1 90 90 LEU H H 1 8.225 0.001 . 1 . . . . . 87 LEU H . 53147 1 248 . 1 . 1 90 90 LEU CA C 13 54.035 0.015 . 1 . . . . . 87 LEU CA . 53147 1 249 . 1 . 1 90 90 LEU N N 15 117.718 0.001 . 1 . . . . . 87 LEU N . 53147 1 250 . 1 . 1 91 91 ALA H H 1 8.902 0.003 . 1 . . . . . 88 ALA H . 53147 1 251 . 1 . 1 91 91 ALA CA C 13 52.004 0.008 . 1 . . . . . 88 ALA CA . 53147 1 252 . 1 . 1 91 91 ALA N N 15 118.304 0.001 . 1 . . . . . 88 ALA N . 53147 1 253 . 1 . 1 92 92 ILE H H 1 7.208 0.002 . 1 . . . . . 89 ILE H . 53147 1 254 . 1 . 1 92 92 ILE CA C 13 59.421 0.000 . 1 . . . . . 89 ILE CA . 53147 1 255 . 1 . 1 92 92 ILE N N 15 121.063 0.006 . 1 . . . . . 89 ILE N . 53147 1 256 . 1 . 1 93 93 PRO CA C 13 64.031 0.000 . 1 . . . . . 90 PRO CA . 53147 1 257 . 1 . 1 94 94 PHE H H 1 7.860 0.001 . 1 . . . . . 91 PHE H . 53147 1 258 . 1 . 1 94 94 PHE CA C 13 62.032 0.015 . 1 . . . . . 91 PHE CA . 53147 1 259 . 1 . 1 94 94 PHE N N 15 123.536 0.002 . 1 . . . . . 91 PHE N . 53147 1 260 . 1 . 1 95 95 SER H H 1 7.911 0.001 . 1 . . . . . 92 SER H . 53147 1 261 . 1 . 1 95 95 SER CA C 13 58.627 0.007 . 1 . . . . . 92 SER CA . 53147 1 262 . 1 . 1 95 95 SER N N 15 105.014 0.004 . 1 . . . . . 92 SER N . 53147 1 263 . 1 . 1 96 96 SER H H 1 7.814 0.003 . 1 . . . . . 93 SER H . 53147 1 264 . 1 . 1 96 96 SER CA C 13 57.561 0.008 . 1 . . . . . 93 SER CA . 53147 1 265 . 1 . 1 96 96 SER N N 15 124.873 0.002 . 1 . . . . . 93 SER N . 53147 1 266 . 1 . 1 97 97 ARG H H 1 7.784 0.001 . 1 . . . . . 94 ARG H . 53147 1 267 . 1 . 1 97 97 ARG CA C 13 58.041 0.004 . 1 . . . . . 94 ARG CA . 53147 1 268 . 1 . 1 97 97 ARG N N 15 119.499 0.002 . 1 . . . . . 94 ARG N . 53147 1 269 . 1 . 1 98 98 ALA H H 1 8.718 0.001 . 1 . . . . . 95 ALA H . 53147 1 270 . 1 . 1 98 98 ALA CA C 13 55.236 0.003 . 1 . . . . . 95 ALA CA . 53147 1 271 . 1 . 1 98 98 ALA N N 15 121.386 0.004 . 1 . . . . . 95 ALA N . 53147 1 272 . 1 . 1 99 99 GLU H H 1 8.958 0.002 . 1 . . . . . 96 GLU H . 53147 1 273 . 1 . 1 99 99 GLU CA C 13 61.217 0.004 . 1 . . . . . 96 GLU CA . 53147 1 274 . 1 . 1 99 99 GLU N N 15 120.791 0.001 . 1 . . . . . 96 GLU N . 53147 1 275 . 1 . 1 100 100 LEU H H 1 7.941 0.002 . 1 . . . . . 97 LEU H . 53147 1 276 . 1 . 1 100 100 LEU CA C 13 58.559 0.009 . 1 . . . . . 97 LEU CA . 53147 1 277 . 1 . 1 100 100 LEU N N 15 119.740 0.004 . 1 . . . . . 97 LEU N . 53147 1 278 . 1 . 1 101 101 GLU H H 1 8.037 0.003 . 1 . . . . . 98 GLU H . 53147 1 279 . 1 . 1 101 101 GLU CA C 13 58.648 0.000 . 1 . . . . . 98 GLU CA . 53147 1 280 . 1 . 1 101 101 GLU N N 15 119.603 0.002 . 1 . . . . . 98 GLU N . 53147 1 281 . 1 . 1 102 102 ALA H H 1 8.342 0.003 . 1 . . . . . 99 ALA H . 53147 1 282 . 1 . 1 102 102 ALA CA C 13 55.071 0.014 . 1 . . . . . 99 ALA CA . 53147 1 283 . 1 . 1 102 102 ALA N N 15 122.931 0.002 . 1 . . . . . 99 ALA N . 53147 1 284 . 1 . 1 103 103 LEU H H 1 7.877 0.002 . 1 . . . . . 100 LEU H . 53147 1 285 . 1 . 1 103 103 LEU CA C 13 58.302 0.004 . 1 . . . . . 100 LEU CA . 53147 1 286 . 1 . 1 103 103 LEU N N 15 119.308 0.002 . 1 . . . . . 100 LEU N . 53147 1 287 . 1 . 1 104 104 ARG H H 1 7.606 0.002 . 1 . . . . . 101 ARG H . 53147 1 288 . 1 . 1 104 104 ARG CA C 13 60.509 0.000 . 1 . . . . . 101 ARG CA . 53147 1 289 . 1 . 1 104 104 ARG N N 15 117.474 0.001 . 1 . . . . . 101 ARG N . 53147 1 290 . 1 . 1 105 105 SER H H 1 8.216 0.002 . 1 . . . . . 102 SER H . 53147 1 291 . 1 . 1 105 105 SER CA C 13 61.095 0.000 . 1 . . . . . 102 SER CA . 53147 1 292 . 1 . 1 105 105 SER N N 15 112.786 0.001 . 1 . . . . . 102 SER N . 53147 1 293 . 1 . 1 106 106 THR H H 1 8.644 0.000 . 1 . . . . . 103 THR H . 53147 1 294 . 1 . 1 106 106 THR CA C 13 66.671 0.001 . 1 . . . . . 103 THR CA . 53147 1 295 . 1 . 1 106 106 THR N N 15 119.895 0.002 . 1 . . . . . 103 THR N . 53147 1 296 . 1 . 1 107 107 PHE H H 1 7.242 0.002 . 1 . . . . . 104 PHE H . 53147 1 297 . 1 . 1 107 107 PHE CA C 13 56.791 0.005 . 1 . . . . . 104 PHE CA . 53147 1 298 . 1 . 1 107 107 PHE N N 15 115.295 0.007 . 1 . . . . . 104 PHE N . 53147 1 299 . 1 . 1 108 108 GLY H H 1 7.762 0.002 . 1 . . . . . 105 GLY H . 53147 1 300 . 1 . 1 108 108 GLY CA C 13 47.357 0.006 . 1 . . . . . 105 GLY CA . 53147 1 301 . 1 . 1 108 108 GLY N N 15 111.443 0.005 . 1 . . . . . 105 GLY N . 53147 1 302 . 1 . 1 109 109 VAL H H 1 7.843 0.001 . 1 . . . . . 106 VAL H . 53147 1 303 . 1 . 1 109 109 VAL CA C 13 64.204 0.011 . 1 . . . . . 106 VAL CA . 53147 1 304 . 1 . 1 109 109 VAL N N 15 119.320 0.007 . 1 . . . . . 106 VAL N . 53147 1 305 . 1 . 1 110 110 GLU H H 1 8.716 0.003 . 1 . . . . . 107 GLU H . 53147 1 306 . 1 . 1 110 110 GLU CA C 13 56.006 0.000 . 1 . . . . . 107 GLU CA . 53147 1 307 . 1 . 1 110 110 GLU N N 15 125.731 0.006 . 1 . . . . . 107 GLU N . 53147 1 308 . 1 . 1 111 111 THR H H 1 7.553 0.002 . 1 . . . . . 108 THR H . 53147 1 309 . 1 . 1 111 111 THR CA C 13 59.569 0.000 . 1 . . . . . 108 THR CA . 53147 1 310 . 1 . 1 111 111 THR N N 15 112.186 0.002 . 1 . . . . . 108 THR N . 53147 1 311 . 1 . 1 112 112 ILE H H 1 7.903 0.001 . 1 . . . . . 109 ILE H . 53147 1 312 . 1 . 1 112 112 ILE CA C 13 58.392 0.000 . 1 . . . . . 109 ILE CA . 53147 1 313 . 1 . 1 112 112 ILE N N 15 115.621 0.010 . 1 . . . . . 109 ILE N . 53147 1 314 . 1 . 1 113 113 PRO CA C 13 61.807 0.000 . 1 . . . . . 110 PRO CA . 53147 1 315 . 1 . 1 114 114 THR H H 1 8.137 0.002 . 1 . . . . . 111 THR H . 53147 1 316 . 1 . 1 114 114 THR CA C 13 63.195 0.000 . 1 . . . . . 111 THR CA . 53147 1 317 . 1 . 1 114 114 THR N N 15 117.739 0.002 . 1 . . . . . 111 THR N . 53147 1 318 . 1 . 1 115 115 VAL H H 1 9.205 0.002 . 1 . . . . . 112 VAL H . 53147 1 319 . 1 . 1 115 115 VAL CA C 13 60.787 0.019 . 1 . . . . . 112 VAL CA . 53147 1 320 . 1 . 1 115 115 VAL N N 15 126.571 0.006 . 1 . . . . . 112 VAL N . 53147 1 321 . 1 . 1 116 116 ILE H H 1 8.861 0.001 . 1 . . . . . 113 ILE H . 53147 1 322 . 1 . 1 116 116 ILE CA C 13 58.160 0.006 . 1 . . . . . 113 ILE CA . 53147 1 323 . 1 . 1 116 116 ILE N N 15 127.839 0.006 . 1 . . . . . 113 ILE N . 53147 1 324 . 1 . 1 117 117 ALA H H 1 8.940 0.003 . 1 . . . . . 114 ALA H . 53147 1 325 . 1 . 1 117 117 ALA CA C 13 50.092 0.006 . 1 . . . . . 114 ALA CA . 53147 1 326 . 1 . 1 117 117 ALA N N 15 129.543 0.003 . 1 . . . . . 114 ALA N . 53147 1 327 . 1 . 1 118 118 VAL H H 1 9.325 0.003 . 1 . . . . . 115 VAL H . 53147 1 328 . 1 . 1 118 118 VAL CA C 13 59.100 0.004 . 1 . . . . . 115 VAL CA . 53147 1 329 . 1 . 1 118 118 VAL N N 15 119.193 0.003 . 1 . . . . . 115 VAL N . 53147 1 330 . 1 . 1 119 119 ASN H H 1 8.798 0.002 . 1 . . . . . 116 ASN H . 53147 1 331 . 1 . 1 119 119 ASN CA C 13 53.617 0.006 . 1 . . . . . 116 ASN CA . 53147 1 332 . 1 . 1 119 119 ASN N N 15 124.637 0.013 . 1 . . . . . 116 ASN N . 53147 1 333 . 1 . 1 120 120 ALA H H 1 8.354 0.002 . 1 . . . . . 117 ALA H . 53147 1 334 . 1 . 1 120 120 ALA CA C 13 55.600 0.008 . 1 . . . . . 117 ALA CA . 53147 1 335 . 1 . 1 120 120 ALA N N 15 128.678 0.008 . 1 . . . . . 117 ALA N . 53147 1 336 . 1 . 1 121 121 ASP H H 1 8.489 0.002 . 1 . . . . . 118 ASP H . 53147 1 337 . 1 . 1 121 121 ASP CA C 13 56.896 0.004 . 1 . . . . . 118 ASP CA . 53147 1 338 . 1 . 1 121 121 ASP N N 15 115.243 0.008 . 1 . . . . . 118 ASP N . 53147 1 339 . 1 . 1 122 122 THR H H 1 8.208 0.003 . 1 . . . . . 119 THR H . 53147 1 340 . 1 . 1 122 122 THR CA C 13 61.721 0.013 . 1 . . . . . 119 THR CA . 53147 1 341 . 1 . 1 122 122 THR N N 15 108.108 0.008 . 1 . . . . . 119 THR N . 53147 1 342 . 1 . 1 123 123 GLY H H 1 8.782 0.003 . 1 . . . . . 120 GLY H . 53147 1 343 . 1 . 1 123 123 GLY CA C 13 45.850 0.000 . 1 . . . . . 120 GLY CA . 53147 1 344 . 1 . 1 123 123 GLY N N 15 112.493 0.008 . 1 . . . . . 120 GLY N . 53147 1 345 . 1 . 1 124 124 ALA H H 1 8.044 0.002 . 1 . . . . . 121 ALA H . 53147 1 346 . 1 . 1 124 124 ALA CA C 13 52.672 0.012 . 1 . . . . . 121 ALA CA . 53147 1 347 . 1 . 1 124 124 ALA N N 15 123.648 0.003 . 1 . . . . . 121 ALA N . 53147 1 348 . 1 . 1 125 125 VAL H H 1 8.767 0.001 . 1 . . . . . 122 VAL H . 53147 1 349 . 1 . 1 125 125 VAL CA C 13 63.907 0.000 . 1 . . . . . 122 VAL CA . 53147 1 350 . 1 . 1 125 125 VAL N N 15 122.295 0.008 . 1 . . . . . 122 VAL N . 53147 1 351 . 1 . 1 126 126 VAL H H 1 9.130 0.001 . 1 . . . . . 123 VAL H . 53147 1 352 . 1 . 1 126 126 VAL CA C 13 63.207 0.004 . 1 . . . . . 123 VAL CA . 53147 1 353 . 1 . 1 126 126 VAL N N 15 128.800 0.003 . 1 . . . . . 123 VAL N . 53147 1 354 . 1 . 1 127 127 SER H H 1 7.473 0.002 . 1 . . . . . 124 SER H . 53147 1 355 . 1 . 1 127 127 SER CA C 13 57.819 0.007 . 1 . . . . . 124 SER CA . 53147 1 356 . 1 . 1 127 127 SER N N 15 110.639 0.001 . 1 . . . . . 124 SER N . 53147 1 357 . 1 . 1 128 128 THR H H 1 9.388 0.006 . 1 . . . . . 125 THR H . 53147 1 358 . 1 . 1 128 128 THR CA C 13 61.752 0.006 . 1 . . . . . 125 THR CA . 53147 1 359 . 1 . 1 128 128 THR N N 15 114.018 0.004 . 1 . . . . . 125 THR N . 53147 1 360 . 1 . 1 129 129 LYS H H 1 8.001 0.003 . 1 . . . . . 126 LYS H . 53147 1 361 . 1 . 1 129 129 LYS CA C 13 55.126 0.007 . 1 . . . . . 126 LYS CA . 53147 1 362 . 1 . 1 129 129 LYS N N 15 122.050 0.006 . 1 . . . . . 126 LYS N . 53147 1 363 . 1 . 1 130 130 GLY H H 1 8.618 0.002 . 1 . . . . . 127 GLY H . 53147 1 364 . 1 . 1 130 130 GLY CA C 13 47.749 0.004 . 1 . . . . . 127 GLY CA . 53147 1 365 . 1 . 1 130 130 GLY N N 15 108.301 0.001 . 1 . . . . . 127 GLY N . 53147 1 366 . 1 . 1 131 131 ARG H H 1 8.062 0.002 . 1 . . . . . 128 ARG H . 53147 1 367 . 1 . 1 131 131 ARG CA C 13 58.882 0.012 . 1 . . . . . 128 ARG CA . 53147 1 368 . 1 . 1 131 131 ARG N N 15 118.533 0.008 . 1 . . . . . 128 ARG N . 53147 1 369 . 1 . 1 132 132 GLU H H 1 7.923 0.003 . 1 . . . . . 129 GLU H . 53147 1 370 . 1 . 1 132 132 GLU CA C 13 58.868 0.010 . 1 . . . . . 129 GLU CA . 53147 1 371 . 1 . 1 132 132 GLU N N 15 115.441 0.013 . 1 . . . . . 129 GLU N . 53147 1 372 . 1 . 1 133 133 ARG H H 1 7.913 0.002 . 1 . . . . . 130 ARG H . 53147 1 373 . 1 . 1 133 133 ARG CA C 13 56.622 0.011 . 1 . . . . . 130 ARG CA . 53147 1 374 . 1 . 1 133 133 ARG N N 15 117.386 0.010 . 1 . . . . . 130 ARG N . 53147 1 375 . 1 . 1 134 134 LEU H H 1 7.456 0.001 . 1 . . . . . 131 LEU H . 53147 1 376 . 1 . 1 134 134 LEU CA C 13 57.374 0.005 . 1 . . . . . 131 LEU CA . 53147 1 377 . 1 . 1 134 134 LEU N N 15 119.714 0.001 . 1 . . . . . 131 LEU N . 53147 1 378 . 1 . 1 135 135 LEU H H 1 6.813 0.003 . 1 . . . . . 132 LEU H . 53147 1 379 . 1 . 1 135 135 LEU CA C 13 57.164 0.033 . 1 . . . . . 132 LEU CA . 53147 1 380 . 1 . 1 135 135 LEU N N 15 114.099 0.001 . 1 . . . . . 132 LEU N . 53147 1 381 . 1 . 1 136 136 THR H H 1 6.932 0.004 . 1 . . . . . 133 THR H . 53147 1 382 . 1 . 1 136 136 THR CA C 13 60.893 0.005 . 1 . . . . . 133 THR CA . 53147 1 383 . 1 . 1 136 136 THR N N 15 104.429 0.001 . 1 . . . . . 133 THR N . 53147 1 384 . 1 . 1 137 137 ASP H H 1 7.602 0.003 . 1 . . . . . 134 ASP H . 53147 1 385 . 1 . 1 137 137 ASP CA C 13 52.598 0.000 . 1 . . . . . 134 ASP CA . 53147 1 386 . 1 . 1 137 137 ASP N N 15 121.847 0.001 . 1 . . . . . 134 ASP N . 53147 1 387 . 1 . 1 138 138 PRO CA C 13 65.196 0.000 . 1 . . . . . 135 PRO CA . 53147 1 388 . 1 . 1 139 139 GLU H H 1 8.681 0.001 . 1 . . . . . 136 GLU H . 53147 1 389 . 1 . 1 139 139 GLU CA C 13 55.251 0.016 . 1 . . . . . 136 GLU CA . 53147 1 390 . 1 . 1 139 139 GLU N N 15 113.895 0.010 . 1 . . . . . 136 GLU N . 53147 1 391 . 1 . 1 140 140 GLY H H 1 8.720 0.002 . 1 . . . . . 137 GLY H . 53147 1 392 . 1 . 1 140 140 GLY CA C 13 48.415 0.012 . 1 . . . . . 137 GLY CA . 53147 1 393 . 1 . 1 140 140 GLY N N 15 108.987 0.001 . 1 . . . . . 137 GLY N . 53147 1 394 . 1 . 1 141 141 LYS H H 1 9.896 0.002 . 1 . . . . . 138 LYS H . 53147 1 395 . 1 . 1 141 141 LYS CA C 13 59.264 0.018 . 1 . . . . . 138 LYS CA . 53147 1 396 . 1 . 1 141 141 LYS N N 15 123.702 0.017 . 1 . . . . . 138 LYS N . 53147 1 397 . 1 . 1 142 142 ASN H H 1 10.537 0.002 . 1 . . . . . 139 ASN H . 53147 1 398 . 1 . 1 142 142 ASN CA C 13 51.740 0.002 . 1 . . . . . 139 ASN CA . 53147 1 399 . 1 . 1 142 142 ASN N N 15 116.502 0.004 . 1 . . . . . 139 ASN N . 53147 1 400 . 1 . 1 143 143 PHE H H 1 6.762 0.002 . 1 . . . . . 140 PHE H . 53147 1 401 . 1 . 1 143 143 PHE CA C 13 55.932 0.000 . 1 . . . . . 140 PHE CA . 53147 1 402 . 1 . 1 143 143 PHE N N 15 122.932 0.008 . 1 . . . . . 140 PHE N . 53147 1 403 . 1 . 1 144 144 PRO CA C 13 63.812 0.000 . 1 . . . . . 141 PRO CA . 53147 1 404 . 1 . 1 145 145 TRP H H 1 8.515 0.000 . 1 . . . . . 142 TRP H . 53147 1 405 . 1 . 1 145 145 TRP CA C 13 58.978 0.000 . 1 . . . . . 142 TRP CA . 53147 1 406 . 1 . 1 145 145 TRP N N 15 118.792 0.000 . 1 . . . . . 142 TRP N . 53147 1 407 . 1 . 1 146 146 SER H H 1 7.931 0.003 . 1 . . . . . 143 SER H . 53147 1 408 . 1 . 1 146 146 SER CA C 13 58.864 0.003 . 1 . . . . . 143 SER CA . 53147 1 409 . 1 . 1 146 146 SER N N 15 113.835 0.000 . 1 . . . . . 143 SER N . 53147 1 410 . 1 . 1 147 147 ASP H H 1 8.290 0.002 . 1 . . . . . 144 ASP H . 53147 1 411 . 1 . 1 147 147 ASP CA C 13 56.527 0.000 . 1 . . . . . 144 ASP CA . 53147 1 412 . 1 . 1 147 147 ASP N N 15 128.209 0.000 . 1 . . . . . 144 ASP N . 53147 1 stop_ save_