data_53259 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53259 _Entry.Title ; Trypanosoma brucei Tryparedoxin W39A mutant, reduced form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-07-05 _Entry.Accession_date 2025-07-05 _Entry.Last_release_date 2025-07-07 _Entry.Original_release_date 2025-07-07 _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 53259 2 Annika Wagner . . . 0000-0001-9953-5299 53259 3 Ute Hellmich . A. . 0000-0001-7162-285X 53259 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53259 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 144 53259 '15N chemical shifts' 138 53259 '1H chemical shifts' 138 53259 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 . . 2026-04-23 . original BMRB . 53259 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID EMBL O77404 'Tryparedoxin wildtype from Trypanosoma brucei' 53259 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53259 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Inhibitor fluorination pattern tunes chemically induced protein dimerization ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eric Schwegler . . . . 53259 1 2 Jean-Martin Harder . . . . 53259 1 3 Marco Preuss . D. . . 53259 1 4 Charlotte Guhl . . . . 53259 1 5 Shuaibing Zhang . . . . 53259 1 6 Annika Wagner . . . . 53259 1 7 Nicole Bader . . . . 53259 1 8 Pierre Stallforth . . . . 53259 1 9 Markus Lakemeyer . . . . 53259 1 10 Hermann Schindelin . . . . 53259 1 11 Till Opatz . . . . 53259 1 12 Ute Hellmich . A. . . 53259 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Chemically Induced Dimerization (CID), Molecular Glues, Fluorine Walk, Covalent Inhibitors, Trypanosoma Brucei, Tryparedoxin' 53259 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53259 _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 15961.06 _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 . . . 53259 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53259 _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 ; GAMGSGLAKYLPGATNLLSK SGEVSLGSLVGKTVFLYFSA SACPPCRGFTPVLAEFYEKH HVAKNFEVVLISWDENESDF HDYYGKMPWLALPFDQRSTV SELGKTFGVESIPTLITINA DTGAIIGTQARTRVIEDPDG ANFPWPN ; _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 W39A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15961.06 _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 O77404 . 'Tryparedoxin wildtype from Trypanosoma brucei' . . . . . . . . . . . . . . 53259 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' 53259 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 . 53259 1 2 -1 ALA . 53259 1 3 0 MET . 53259 1 4 1 GLY . 53259 1 5 2 SER . 53259 1 6 3 GLY . 53259 1 7 4 LEU . 53259 1 8 5 ALA . 53259 1 9 6 LYS . 53259 1 10 7 TYR . 53259 1 11 8 LEU . 53259 1 12 9 PRO . 53259 1 13 10 GLY . 53259 1 14 11 ALA . 53259 1 15 12 THR . 53259 1 16 13 ASN . 53259 1 17 14 LEU . 53259 1 18 15 LEU . 53259 1 19 16 SER . 53259 1 20 17 LYS . 53259 1 21 18 SER . 53259 1 22 19 GLY . 53259 1 23 20 GLU . 53259 1 24 21 VAL . 53259 1 25 22 SER . 53259 1 26 23 LEU . 53259 1 27 24 GLY . 53259 1 28 25 SER . 53259 1 29 26 LEU . 53259 1 30 27 VAL . 53259 1 31 28 GLY . 53259 1 32 29 LYS . 53259 1 33 30 THR . 53259 1 34 31 VAL . 53259 1 35 32 PHE . 53259 1 36 33 LEU . 53259 1 37 34 TYR . 53259 1 38 35 PHE . 53259 1 39 36 SER . 53259 1 40 37 ALA . 53259 1 41 38 SER . 53259 1 42 39 ALA . 53259 1 43 40 CYS . 53259 1 44 41 PRO . 53259 1 45 42 PRO . 53259 1 46 43 CYS . 53259 1 47 44 ARG . 53259 1 48 45 GLY . 53259 1 49 46 PHE . 53259 1 50 47 THR . 53259 1 51 48 PRO . 53259 1 52 49 VAL . 53259 1 53 50 LEU . 53259 1 54 51 ALA . 53259 1 55 52 GLU . 53259 1 56 53 PHE . 53259 1 57 54 TYR . 53259 1 58 55 GLU . 53259 1 59 56 LYS . 53259 1 60 57 HIS . 53259 1 61 58 HIS . 53259 1 62 59 VAL . 53259 1 63 60 ALA . 53259 1 64 61 LYS . 53259 1 65 62 ASN . 53259 1 66 63 PHE . 53259 1 67 64 GLU . 53259 1 68 65 VAL . 53259 1 69 66 VAL . 53259 1 70 67 LEU . 53259 1 71 68 ILE . 53259 1 72 69 SER . 53259 1 73 70 TRP . 53259 1 74 71 ASP . 53259 1 75 72 GLU . 53259 1 76 73 ASN . 53259 1 77 74 GLU . 53259 1 78 75 SER . 53259 1 79 76 ASP . 53259 1 80 77 PHE . 53259 1 81 78 HIS . 53259 1 82 79 ASP . 53259 1 83 80 TYR . 53259 1 84 81 TYR . 53259 1 85 82 GLY . 53259 1 86 83 LYS . 53259 1 87 84 MET . 53259 1 88 85 PRO . 53259 1 89 86 TRP . 53259 1 90 87 LEU . 53259 1 91 88 ALA . 53259 1 92 89 LEU . 53259 1 93 90 PRO . 53259 1 94 91 PHE . 53259 1 95 92 ASP . 53259 1 96 93 GLN . 53259 1 97 94 ARG . 53259 1 98 95 SER . 53259 1 99 96 THR . 53259 1 100 97 VAL . 53259 1 101 98 SER . 53259 1 102 99 GLU . 53259 1 103 100 LEU . 53259 1 104 101 GLY . 53259 1 105 102 LYS . 53259 1 106 103 THR . 53259 1 107 104 PHE . 53259 1 108 105 GLY . 53259 1 109 106 VAL . 53259 1 110 107 GLU . 53259 1 111 108 SER . 53259 1 112 109 ILE . 53259 1 113 110 PRO . 53259 1 114 111 THR . 53259 1 115 112 LEU . 53259 1 116 113 ILE . 53259 1 117 114 THR . 53259 1 118 115 ILE . 53259 1 119 116 ASN . 53259 1 120 117 ALA . 53259 1 121 118 ASP . 53259 1 122 119 THR . 53259 1 123 120 GLY . 53259 1 124 121 ALA . 53259 1 125 122 ILE . 53259 1 126 123 ILE . 53259 1 127 124 GLY . 53259 1 128 125 THR . 53259 1 129 126 GLN . 53259 1 130 127 ALA . 53259 1 131 128 ARG . 53259 1 132 129 THR . 53259 1 133 130 ARG . 53259 1 134 131 VAL . 53259 1 135 132 ILE . 53259 1 136 133 GLU . 53259 1 137 134 ASP . 53259 1 138 135 PRO . 53259 1 139 136 ASP . 53259 1 140 137 GLY . 53259 1 141 138 ALA . 53259 1 142 139 ASN . 53259 1 143 140 PHE . 53259 1 144 141 PRO . 53259 1 145 142 TRP . 53259 1 146 143 PRO . 53259 1 147 144 ASN . 53259 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 53259 1 . ALA 2 2 53259 1 . MET 3 3 53259 1 . GLY 4 4 53259 1 . SER 5 5 53259 1 . GLY 6 6 53259 1 . LEU 7 7 53259 1 . ALA 8 8 53259 1 . LYS 9 9 53259 1 . TYR 10 10 53259 1 . LEU 11 11 53259 1 . PRO 12 12 53259 1 . GLY 13 13 53259 1 . ALA 14 14 53259 1 . THR 15 15 53259 1 . ASN 16 16 53259 1 . LEU 17 17 53259 1 . LEU 18 18 53259 1 . SER 19 19 53259 1 . LYS 20 20 53259 1 . SER 21 21 53259 1 . GLY 22 22 53259 1 . GLU 23 23 53259 1 . VAL 24 24 53259 1 . SER 25 25 53259 1 . LEU 26 26 53259 1 . GLY 27 27 53259 1 . SER 28 28 53259 1 . LEU 29 29 53259 1 . VAL 30 30 53259 1 . GLY 31 31 53259 1 . LYS 32 32 53259 1 . THR 33 33 53259 1 . VAL 34 34 53259 1 . PHE 35 35 53259 1 . LEU 36 36 53259 1 . TYR 37 37 53259 1 . PHE 38 38 53259 1 . SER 39 39 53259 1 . ALA 40 40 53259 1 . SER 41 41 53259 1 . ALA 42 42 53259 1 . CYS 43 43 53259 1 . PRO 44 44 53259 1 . PRO 45 45 53259 1 . CYS 46 46 53259 1 . ARG 47 47 53259 1 . GLY 48 48 53259 1 . PHE 49 49 53259 1 . THR 50 50 53259 1 . PRO 51 51 53259 1 . VAL 52 52 53259 1 . LEU 53 53 53259 1 . ALA 54 54 53259 1 . GLU 55 55 53259 1 . PHE 56 56 53259 1 . TYR 57 57 53259 1 . GLU 58 58 53259 1 . LYS 59 59 53259 1 . HIS 60 60 53259 1 . HIS 61 61 53259 1 . VAL 62 62 53259 1 . ALA 63 63 53259 1 . LYS 64 64 53259 1 . ASN 65 65 53259 1 . PHE 66 66 53259 1 . GLU 67 67 53259 1 . VAL 68 68 53259 1 . VAL 69 69 53259 1 . LEU 70 70 53259 1 . ILE 71 71 53259 1 . SER 72 72 53259 1 . TRP 73 73 53259 1 . ASP 74 74 53259 1 . GLU 75 75 53259 1 . ASN 76 76 53259 1 . GLU 77 77 53259 1 . SER 78 78 53259 1 . ASP 79 79 53259 1 . PHE 80 80 53259 1 . HIS 81 81 53259 1 . ASP 82 82 53259 1 . TYR 83 83 53259 1 . TYR 84 84 53259 1 . GLY 85 85 53259 1 . LYS 86 86 53259 1 . MET 87 87 53259 1 . PRO 88 88 53259 1 . TRP 89 89 53259 1 . LEU 90 90 53259 1 . ALA 91 91 53259 1 . LEU 92 92 53259 1 . PRO 93 93 53259 1 . PHE 94 94 53259 1 . ASP 95 95 53259 1 . GLN 96 96 53259 1 . ARG 97 97 53259 1 . SER 98 98 53259 1 . THR 99 99 53259 1 . VAL 100 100 53259 1 . SER 101 101 53259 1 . GLU 102 102 53259 1 . LEU 103 103 53259 1 . GLY 104 104 53259 1 . LYS 105 105 53259 1 . THR 106 106 53259 1 . PHE 107 107 53259 1 . GLY 108 108 53259 1 . VAL 109 109 53259 1 . GLU 110 110 53259 1 . SER 111 111 53259 1 . ILE 112 112 53259 1 . PRO 113 113 53259 1 . THR 114 114 53259 1 . LEU 115 115 53259 1 . ILE 116 116 53259 1 . THR 117 117 53259 1 . ILE 118 118 53259 1 . ASN 119 119 53259 1 . ALA 120 120 53259 1 . ASP 121 121 53259 1 . THR 122 122 53259 1 . GLY 123 123 53259 1 . ALA 124 124 53259 1 . ILE 125 125 53259 1 . ILE 126 126 53259 1 . GLY 127 127 53259 1 . THR 128 128 53259 1 . GLN 129 129 53259 1 . ALA 130 130 53259 1 . ARG 131 131 53259 1 . THR 132 132 53259 1 . ARG 133 133 53259 1 . VAL 134 134 53259 1 . ILE 135 135 53259 1 . GLU 136 136 53259 1 . ASP 137 137 53259 1 . PRO 138 138 53259 1 . ASP 139 139 53259 1 . GLY 140 140 53259 1 . ALA 141 141 53259 1 . ASN 142 142 53259 1 . PHE 143 143 53259 1 . PRO 144 144 53259 1 . TRP 145 145 53259 1 . PRO 146 146 53259 1 . ASN 147 147 53259 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 53259 _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 . 5691 organism . 'Trypanosoma brucei' 'Trypanosoma brucei' . . Eukaryota . Trypanosoma brucei 'brucei TREU927' . . . . . . . . . . Tb927.3.3780 . 53259 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 53259 _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 . . . 53259 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53259 _Sample.ID 1 _Sample.Name 'Tryparedoxin W39A mutant, reduced form' _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 . . 600 . . uM . . . . 53259 1 2 TCEP 'natural abundance' . . . . . . 4 . . mM . . . . 53259 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 53259 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 53259 1 5 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 53259 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 53259 _Sample_condition_list.ID 1 _Sample_condition_list.Name conditions _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 53259 1 temperature 298 . K 53259 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53259 _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' . 53259 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53259 _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' . 53259 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 53259 _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 53259 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53259 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53259 1 3 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53259 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 53259 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'T. brucei Tryparedoxin W39A mutant, reduced form' _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 . . . . . 53259 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53259 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53259 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 53259 _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' . . . 53259 1 2 '3D HNCA' . . . 53259 1 3 '3D HN(CO)CA' . . . 53259 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 . . 53259 1 2 $software_2 . . 53259 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 52.582 0.000 . 1 . . . . . -1 ALA CA . 53259 1 2 . 1 . 1 3 3 MET H H 1 8.531 0.003 . 1 . . . . . 0 MET H . 53259 1 3 . 1 . 1 3 3 MET CA C 13 55.644 0.012 . 1 . . . . . 0 MET CA . 53259 1 4 . 1 . 1 3 3 MET N N 15 119.850 0.032 . 1 . . . . . 0 MET N . 53259 1 5 . 1 . 1 4 4 GLY H H 1 8.520 0.003 . 1 . . . . . 1 GLY H . 53259 1 6 . 1 . 1 4 4 GLY CA C 13 45.299 0.004 . 1 . . . . . 1 GLY CA . 53259 1 7 . 1 . 1 4 4 GLY N N 15 110.267 0.021 . 1 . . . . . 1 GLY N . 53259 1 8 . 1 . 1 5 5 SER H H 1 8.118 0.004 . 1 . . . . . 2 SER H . 53259 1 9 . 1 . 1 5 5 SER CA C 13 58.249 0.024 . 1 . . . . . 2 SER CA . 53259 1 10 . 1 . 1 5 5 SER N N 15 114.249 0.043 . 1 . . . . . 2 SER N . 53259 1 11 . 1 . 1 6 6 GLY H H 1 8.377 0.006 . 1 . . . . . 3 GLY H . 53259 1 12 . 1 . 1 6 6 GLY CA C 13 46.579 0.004 . 1 . . . . . 3 GLY CA . 53259 1 13 . 1 . 1 6 6 GLY N N 15 113.039 0.013 . 1 . . . . . 3 GLY N . 53259 1 14 . 1 . 1 7 7 LEU H H 1 8.330 0.005 . 1 . . . . . 4 LEU H . 53259 1 15 . 1 . 1 7 7 LEU CA C 13 56.834 0.033 . 1 . . . . . 4 LEU CA . 53259 1 16 . 1 . 1 7 7 LEU N N 15 120.450 0.038 . 1 . . . . . 4 LEU N . 53259 1 17 . 1 . 1 8 8 ALA H H 1 7.813 0.006 . 1 . . . . . 5 ALA H . 53259 1 18 . 1 . 1 8 8 ALA CA C 13 54.017 0.019 . 1 . . . . . 5 ALA CA . 53259 1 19 . 1 . 1 8 8 ALA N N 15 119.993 0.044 . 1 . . . . . 5 ALA N . 53259 1 20 . 1 . 1 9 9 LYS H H 1 7.305 0.008 . 1 . . . . . 6 LYS H . 53259 1 21 . 1 . 1 9 9 LYS CA C 13 58.345 0.016 . 1 . . . . . 6 LYS CA . 53259 1 22 . 1 . 1 9 9 LYS N N 15 116.338 0.037 . 1 . . . . . 6 LYS N . 53259 1 23 . 1 . 1 10 10 TYR H H 1 7.390 0.007 . 1 . . . . . 7 TYR H . 53259 1 24 . 1 . 1 10 10 TYR CA C 13 57.815 0.001 . 1 . . . . . 7 TYR CA . 53259 1 25 . 1 . 1 10 10 TYR N N 15 115.440 0.012 . 1 . . . . . 7 TYR N . 53259 1 26 . 1 . 1 11 11 LEU H H 1 7.566 0.005 . 1 . . . . . 8 LEU H . 53259 1 27 . 1 . 1 11 11 LEU CA C 13 51.299 0.000 . 1 . . . . . 8 LEU CA . 53259 1 28 . 1 . 1 11 11 LEU N N 15 117.759 0.047 . 1 . . . . . 8 LEU N . 53259 1 29 . 1 . 1 12 12 PRO CA C 13 63.690 0.000 . 1 . . . . . 9 PRO CA . 53259 1 30 . 1 . 1 13 13 GLY H H 1 8.784 0.002 . 1 . . . . . 10 GLY H . 53259 1 31 . 1 . 1 13 13 GLY CA C 13 46.142 0.005 . 1 . . . . . 10 GLY CA . 53259 1 32 . 1 . 1 13 13 GLY N N 15 111.156 0.020 . 1 . . . . . 10 GLY N . 53259 1 33 . 1 . 1 14 14 ALA H H 1 7.978 0.003 . 1 . . . . . 11 ALA H . 53259 1 34 . 1 . 1 14 14 ALA CA C 13 51.966 0.008 . 1 . . . . . 11 ALA CA . 53259 1 35 . 1 . 1 14 14 ALA N N 15 122.274 0.050 . 1 . . . . . 11 ALA N . 53259 1 36 . 1 . 1 15 15 THR H H 1 8.066 0.005 . 1 . . . . . 12 THR H . 53259 1 37 . 1 . 1 15 15 THR CA C 13 63.201 0.009 . 1 . . . . . 12 THR CA . 53259 1 38 . 1 . 1 15 15 THR N N 15 114.647 0.023 . 1 . . . . . 12 THR N . 53259 1 39 . 1 . 1 16 16 ASN H H 1 8.215 0.004 . 1 . . . . . 13 ASN H . 53259 1 40 . 1 . 1 16 16 ASN CA C 13 52.203 0.023 . 1 . . . . . 13 ASN CA . 53259 1 41 . 1 . 1 16 16 ASN N N 15 121.617 0.037 . 1 . . . . . 13 ASN N . 53259 1 42 . 1 . 1 17 17 LEU H H 1 9.013 0.005 . 1 . . . . . 14 LEU H . 53259 1 43 . 1 . 1 17 17 LEU CA C 13 52.967 0.012 . 1 . . . . . 14 LEU CA . 53259 1 44 . 1 . 1 17 17 LEU N N 15 118.198 0.033 . 1 . . . . . 14 LEU N . 53259 1 45 . 1 . 1 18 18 LEU H H 1 9.150 0.006 . 1 . . . . . 15 LEU H . 53259 1 46 . 1 . 1 18 18 LEU CA C 13 55.345 0.012 . 1 . . . . . 15 LEU CA . 53259 1 47 . 1 . 1 18 18 LEU N N 15 119.322 0.033 . 1 . . . . . 15 LEU N . 53259 1 48 . 1 . 1 19 19 SER H H 1 8.041 0.007 . 1 . . . . . 16 SER H . 53259 1 49 . 1 . 1 19 19 SER CA C 13 56.698 0.007 . 1 . . . . . 16 SER CA . 53259 1 50 . 1 . 1 19 19 SER N N 15 115.249 0.046 . 1 . . . . . 16 SER N . 53259 1 51 . 1 . 1 20 20 LYS H H 1 8.919 0.006 . 1 . . . . . 17 LYS H . 53259 1 52 . 1 . 1 20 20 LYS CA C 13 57.083 0.060 . 1 . . . . . 17 LYS CA . 53259 1 53 . 1 . 1 20 20 LYS N N 15 118.348 0.063 . 1 . . . . . 17 LYS N . 53259 1 54 . 1 . 1 21 21 SER H H 1 8.234 0.006 . 1 . . . . . 18 SER H . 53259 1 55 . 1 . 1 21 21 SER CA C 13 57.292 0.031 . 1 . . . . . 18 SER CA . 53259 1 56 . 1 . 1 21 21 SER N N 15 112.300 0.020 . 1 . . . . . 18 SER N . 53259 1 57 . 1 . 1 22 22 GLY H H 1 7.528 0.006 . 1 . . . . . 19 GLY H . 53259 1 58 . 1 . 1 22 22 GLY CA C 13 45.038 0.001 . 1 . . . . . 19 GLY CA . 53259 1 59 . 1 . 1 22 22 GLY N N 15 111.121 0.040 . 1 . . . . . 19 GLY N . 53259 1 60 . 1 . 1 23 23 GLU H H 1 8.566 0.005 . 1 . . . . . 20 GLU H . 53259 1 61 . 1 . 1 23 23 GLU CA C 13 56.414 0.002 . 1 . . . . . 20 GLU CA . 53259 1 62 . 1 . 1 23 23 GLU N N 15 122.412 0.042 . 1 . . . . . 20 GLU N . 53259 1 63 . 1 . 1 24 24 VAL H H 1 9.145 0.005 . 1 . . . . . 21 VAL H . 53259 1 64 . 1 . 1 24 24 VAL CA C 13 59.666 0.002 . 1 . . . . . 21 VAL CA . 53259 1 65 . 1 . 1 24 24 VAL N N 15 117.211 0.060 . 1 . . . . . 21 VAL N . 53259 1 66 . 1 . 1 25 25 SER H H 1 8.643 0.004 . 1 . . . . . 22 SER H . 53259 1 67 . 1 . 1 25 25 SER CA C 13 57.115 0.005 . 1 . . . . . 22 SER CA . 53259 1 68 . 1 . 1 25 25 SER N N 15 117.973 0.051 . 1 . . . . . 22 SER N . 53259 1 69 . 1 . 1 26 26 LEU H H 1 8.940 0.003 . 1 . . . . . 23 LEU H . 53259 1 70 . 1 . 1 26 26 LEU CA C 13 58.458 0.049 . 1 . . . . . 23 LEU CA . 53259 1 71 . 1 . 1 26 26 LEU N N 15 124.931 0.063 . 1 . . . . . 23 LEU N . 53259 1 72 . 1 . 1 27 27 GLY H H 1 8.596 0.005 . 1 . . . . . 24 GLY H . 53259 1 73 . 1 . 1 27 27 GLY CA C 13 46.438 0.002 . 1 . . . . . 24 GLY CA . 53259 1 74 . 1 . 1 27 27 GLY N N 15 105.694 0.023 . 1 . . . . . 24 GLY N . 53259 1 75 . 1 . 1 28 28 SER H H 1 7.810 0.007 . 1 . . . . . 25 SER H . 53259 1 76 . 1 . 1 28 28 SER CA C 13 60.588 0.003 . 1 . . . . . 25 SER CA . 53259 1 77 . 1 . 1 28 28 SER N N 15 116.150 0.023 . 1 . . . . . 25 SER N . 53259 1 78 . 1 . 1 29 29 LEU H H 1 7.570 0.007 . 1 . . . . . 26 LEU H . 53259 1 79 . 1 . 1 29 29 LEU CA C 13 54.732 0.025 . 1 . . . . . 26 LEU CA . 53259 1 80 . 1 . 1 29 29 LEU N N 15 121.772 0.028 . 1 . . . . . 26 LEU N . 53259 1 81 . 1 . 1 30 30 VAL H H 1 6.819 0.008 . 1 . . . . . 27 VAL H . 53259 1 82 . 1 . 1 30 30 VAL CA C 13 63.128 0.011 . 1 . . . . . 27 VAL CA . 53259 1 83 . 1 . 1 30 30 VAL N N 15 116.041 0.037 . 1 . . . . . 27 VAL N . 53259 1 84 . 1 . 1 31 31 GLY H H 1 9.975 0.001 . 1 . . . . . 28 GLY H . 53259 1 85 . 1 . 1 31 31 GLY CA C 13 45.786 0.004 . 1 . . . . . 28 GLY CA . 53259 1 86 . 1 . 1 31 31 GLY N N 15 116.849 0.023 . 1 . . . . . 28 GLY N . 53259 1 87 . 1 . 1 32 32 LYS H H 1 7.759 0.005 . 1 . . . . . 29 LYS H . 53259 1 88 . 1 . 1 32 32 LYS CA C 13 56.382 0.009 . 1 . . . . . 29 LYS CA . 53259 1 89 . 1 . 1 32 32 LYS N N 15 117.594 0.021 . 1 . . . . . 29 LYS N . 53259 1 90 . 1 . 1 33 33 THR H H 1 7.786 0.006 . 1 . . . . . 30 THR H . 53259 1 91 . 1 . 1 33 33 THR CA C 13 64.151 0.043 . 1 . . . . . 30 THR CA . 53259 1 92 . 1 . 1 33 33 THR N N 15 118.422 0.038 . 1 . . . . . 30 THR N . 53259 1 93 . 1 . 1 34 34 VAL H H 1 9.416 0.005 . 1 . . . . . 31 VAL H . 53259 1 94 . 1 . 1 34 34 VAL CA C 13 60.678 0.013 . 1 . . . . . 31 VAL CA . 53259 1 95 . 1 . 1 34 34 VAL N N 15 127.139 0.012 . 1 . . . . . 31 VAL N . 53259 1 96 . 1 . 1 35 35 PHE H H 1 9.138 0.006 . 1 . . . . . 32 PHE H . 53259 1 97 . 1 . 1 35 35 PHE CA C 13 55.735 0.016 . 1 . . . . . 32 PHE CA . 53259 1 98 . 1 . 1 35 35 PHE N N 15 124.324 0.036 . 1 . . . . . 32 PHE N . 53259 1 99 . 1 . 1 36 36 LEU H H 1 9.538 0.006 . 1 . . . . . 33 LEU H . 53259 1 100 . 1 . 1 36 36 LEU CA C 13 53.800 0.010 . 1 . . . . . 33 LEU CA . 53259 1 101 . 1 . 1 36 36 LEU N N 15 124.048 0.034 . 1 . . . . . 33 LEU N . 53259 1 102 . 1 . 1 37 37 TYR H H 1 8.928 0.005 . 1 . . . . . 34 TYR H . 53259 1 103 . 1 . 1 37 37 TYR CA C 13 53.145 0.000 . 1 . . . . . 34 TYR CA . 53259 1 104 . 1 . 1 37 37 TYR N N 15 125.615 0.059 . 1 . . . . . 34 TYR N . 53259 1 105 . 1 . 1 38 38 PHE H H 1 9.038 0.005 . 1 . . . . . 35 PHE H . 53259 1 106 . 1 . 1 38 38 PHE CA C 13 56.378 0.031 . 1 . . . . . 35 PHE CA . 53259 1 107 . 1 . 1 38 38 PHE N N 15 130.002 0.019 . 1 . . . . . 35 PHE N . 53259 1 108 . 1 . 1 39 39 SER H H 1 7.579 0.010 . 1 . . . . . 36 SER H . 53259 1 109 . 1 . 1 39 39 SER CA C 13 56.438 0.006 . 1 . . . . . 36 SER CA . 53259 1 110 . 1 . 1 39 39 SER N N 15 113.891 0.000 . 1 . . . . . 36 SER N . 53259 1 111 . 1 . 1 40 40 ALA H H 1 7.687 0.000 . 1 . . . . . 37 ALA H . 53259 1 112 . 1 . 1 40 40 ALA CA C 13 52.188 0.016 . 1 . . . . . 37 ALA CA . 53259 1 113 . 1 . 1 40 40 ALA N N 15 125.063 0.010 . 1 . . . . . 37 ALA N . 53259 1 114 . 1 . 1 41 41 SER H H 1 9.778 0.008 . 1 . . . . . 38 SER H . 53259 1 115 . 1 . 1 41 41 SER CA C 13 60.232 0.026 . 1 . . . . . 38 SER CA . 53259 1 116 . 1 . 1 41 41 SER N N 15 118.849 0.054 . 1 . . . . . 38 SER N . 53259 1 117 . 1 . 1 42 42 ALA H H 1 8.079 0.004 . 1 . . . . . 39 ALA H . 53259 1 118 . 1 . 1 42 42 ALA CA C 13 52.188 0.024 . 1 . . . . . 39 ALA CA . 53259 1 119 . 1 . 1 42 42 ALA N N 15 120.011 0.041 . 1 . . . . . 39 ALA N . 53259 1 120 . 1 . 1 43 43 CYS H H 1 6.929 0.008 . 1 . . . . . 40 CYS H . 53259 1 121 . 1 . 1 43 43 CYS CA C 13 55.847 0.000 . 1 . . . . . 40 CYS CA . 53259 1 122 . 1 . 1 43 43 CYS N N 15 119.902 0.026 . 1 . . . . . 40 CYS N . 53259 1 123 . 1 . 1 45 45 PRO CA C 13 66.011 0.000 . 1 . . . . . 42 PRO CA . 53259 1 124 . 1 . 1 46 46 CYS H H 1 7.806 0.005 . 1 . . . . . 43 CYS H . 53259 1 125 . 1 . 1 46 46 CYS CA C 13 64.678 0.004 . 1 . . . . . 43 CYS CA . 53259 1 126 . 1 . 1 46 46 CYS N N 15 116.863 0.017 . 1 . . . . . 43 CYS N . 53259 1 127 . 1 . 1 47 47 ARG H H 1 7.863 0.004 . 1 . . . . . 44 ARG H . 53259 1 128 . 1 . 1 47 47 ARG CA C 13 59.221 0.009 . 1 . . . . . 44 ARG CA . 53259 1 129 . 1 . 1 47 47 ARG N N 15 120.611 0.035 . 1 . . . . . 44 ARG N . 53259 1 130 . 1 . 1 48 48 GLY H H 1 7.862 0.006 . 1 . . . . . 45 GLY H . 53259 1 131 . 1 . 1 48 48 GLY CA C 13 46.012 0.001 . 1 . . . . . 45 GLY CA . 53259 1 132 . 1 . 1 48 48 GLY N N 15 102.108 0.035 . 1 . . . . . 45 GLY N . 53259 1 133 . 1 . 1 49 49 PHE H H 1 7.737 0.003 . 1 . . . . . 46 PHE H . 53259 1 134 . 1 . 1 49 49 PHE CA C 13 60.094 0.055 . 1 . . . . . 46 PHE CA . 53259 1 135 . 1 . 1 49 49 PHE N N 15 121.049 0.051 . 1 . . . . . 46 PHE N . 53259 1 136 . 1 . 1 50 50 THR H H 1 8.765 0.003 . 1 . . . . . 47 THR H . 53259 1 137 . 1 . 1 50 50 THR CA C 13 69.562 0.000 . 1 . . . . . 47 THR CA . 53259 1 138 . 1 . 1 50 50 THR N N 15 116.964 0.039 . 1 . . . . . 47 THR N . 53259 1 139 . 1 . 1 51 51 PRO CA C 13 65.785 0.000 . 1 . . . . . 48 PRO CA . 53259 1 140 . 1 . 1 52 52 VAL H H 1 6.901 0.010 . 1 . . . . . 49 VAL H . 53259 1 141 . 1 . 1 52 52 VAL CA C 13 65.508 0.012 . 1 . . . . . 49 VAL CA . 53259 1 142 . 1 . 1 52 52 VAL N N 15 120.309 0.000 . 1 . . . . . 49 VAL N . 53259 1 143 . 1 . 1 53 53 LEU H H 1 7.451 0.005 . 1 . . . . . 50 LEU H . 53259 1 144 . 1 . 1 53 53 LEU CA C 13 56.894 0.015 . 1 . . . . . 50 LEU CA . 53259 1 145 . 1 . 1 53 53 LEU N N 15 122.208 0.023 . 1 . . . . . 50 LEU N . 53259 1 146 . 1 . 1 54 54 ALA H H 1 9.166 0.007 . 1 . . . . . 51 ALA H . 53259 1 147 . 1 . 1 54 54 ALA CA C 13 56.474 0.014 . 1 . . . . . 51 ALA CA . 53259 1 148 . 1 . 1 54 54 ALA N N 15 122.106 0.035 . 1 . . . . . 51 ALA N . 53259 1 149 . 1 . 1 55 55 GLU H H 1 7.819 0.008 . 1 . . . . . 52 GLU H . 53259 1 150 . 1 . 1 55 55 GLU CA C 13 59.782 0.003 . 1 . . . . . 52 GLU CA . 53259 1 151 . 1 . 1 55 55 GLU N N 15 120.336 0.045 . 1 . . . . . 52 GLU N . 53259 1 152 . 1 . 1 56 56 PHE H H 1 7.746 0.011 . 1 . . . . . 53 PHE H . 53259 1 153 . 1 . 1 56 56 PHE CA C 13 61.712 0.037 . 1 . . . . . 53 PHE CA . 53259 1 154 . 1 . 1 56 56 PHE N N 15 120.732 0.022 . 1 . . . . . 53 PHE N . 53259 1 155 . 1 . 1 57 57 TYR H H 1 9.544 0.008 . 1 . . . . . 54 TYR H . 53259 1 156 . 1 . 1 57 57 TYR CA C 13 62.092 0.005 . 1 . . . . . 54 TYR CA . 53259 1 157 . 1 . 1 57 57 TYR N N 15 119.452 0.038 . 1 . . . . . 54 TYR N . 53259 1 158 . 1 . 1 58 58 GLU H H 1 9.277 0.007 . 1 . . . . . 55 GLU H . 53259 1 159 . 1 . 1 58 58 GLU CA C 13 59.728 0.003 . 1 . . . . . 55 GLU CA . 53259 1 160 . 1 . 1 58 58 GLU N N 15 122.140 0.040 . 1 . . . . . 55 GLU N . 53259 1 161 . 1 . 1 59 59 LYS H H 1 7.854 0.009 . 1 . . . . . 56 LYS H . 53259 1 162 . 1 . 1 59 59 LYS CA C 13 59.246 0.029 . 1 . . . . . 56 LYS CA . 53259 1 163 . 1 . 1 59 59 LYS N N 15 116.294 0.030 . 1 . . . . . 56 LYS N . 53259 1 164 . 1 . 1 60 60 HIS H H 1 7.684 0.005 . 1 . . . . . 57 HIS H . 53259 1 165 . 1 . 1 60 60 HIS CA C 13 57.035 0.030 . 1 . . . . . 57 HIS CA . 53259 1 166 . 1 . 1 60 60 HIS N N 15 111.251 0.018 . 1 . . . . . 57 HIS N . 53259 1 167 . 1 . 1 61 61 HIS H H 1 8.620 0.007 . 1 . . . . . 58 HIS H . 53259 1 168 . 1 . 1 61 61 HIS CA C 13 59.285 0.029 . 1 . . . . . 58 HIS CA . 53259 1 169 . 1 . 1 61 61 HIS N N 15 118.112 0.031 . 1 . . . . . 58 HIS N . 53259 1 170 . 1 . 1 62 62 VAL H H 1 6.927 0.009 . 1 . . . . . 59 VAL H . 53259 1 171 . 1 . 1 62 62 VAL CA C 13 65.233 0.001 . 1 . . . . . 59 VAL CA . 53259 1 172 . 1 . 1 62 62 VAL N N 15 118.808 0.053 . 1 . . . . . 59 VAL N . 53259 1 173 . 1 . 1 63 63 ALA H H 1 8.418 0.003 . 1 . . . . . 60 ALA H . 53259 1 174 . 1 . 1 63 63 ALA CA C 13 55.332 0.006 . 1 . . . . . 60 ALA CA . 53259 1 175 . 1 . 1 63 63 ALA N N 15 123.959 0.021 . 1 . . . . . 60 ALA N . 53259 1 176 . 1 . 1 64 64 LYS H H 1 8.260 0.001 . 1 . . . . . 61 LYS H . 53259 1 177 . 1 . 1 64 64 LYS CA C 13 55.920 0.005 . 1 . . . . . 61 LYS CA . 53259 1 178 . 1 . 1 64 64 LYS N N 15 112.118 0.028 . 1 . . . . . 61 LYS N . 53259 1 179 . 1 . 1 65 65 ASN H H 1 7.254 0.008 . 1 . . . . . 62 ASN H . 53259 1 180 . 1 . 1 65 65 ASN CA C 13 53.578 0.020 . 1 . . . . . 62 ASN CA . 53259 1 181 . 1 . 1 65 65 ASN N N 15 119.388 0.032 . 1 . . . . . 62 ASN N . 53259 1 182 . 1 . 1 66 66 PHE H H 1 8.425 0.007 . 1 . . . . . 63 PHE H . 53259 1 183 . 1 . 1 66 66 PHE CA C 13 54.753 0.017 . 1 . . . . . 63 PHE CA . 53259 1 184 . 1 . 1 66 66 PHE N N 15 113.158 0.035 . 1 . . . . . 63 PHE N . 53259 1 185 . 1 . 1 67 67 GLU H H 1 9.009 0.005 . 1 . . . . . 64 GLU H . 53259 1 186 . 1 . 1 67 67 GLU CA C 13 53.054 0.005 . 1 . . . . . 64 GLU CA . 53259 1 187 . 1 . 1 67 67 GLU N N 15 119.284 0.034 . 1 . . . . . 64 GLU N . 53259 1 188 . 1 . 1 68 68 VAL H H 1 9.395 0.004 . 1 . . . . . 65 VAL H . 53259 1 189 . 1 . 1 68 68 VAL CA C 13 60.676 0.009 . 1 . . . . . 65 VAL CA . 53259 1 190 . 1 . 1 68 68 VAL N N 15 125.468 0.039 . 1 . . . . . 65 VAL N . 53259 1 191 . 1 . 1 69 69 VAL H H 1 8.861 0.007 . 1 . . . . . 66 VAL H . 53259 1 192 . 1 . 1 69 69 VAL CA C 13 60.189 0.008 . 1 . . . . . 66 VAL CA . 53259 1 193 . 1 . 1 69 69 VAL N N 15 125.109 0.045 . 1 . . . . . 66 VAL N . 53259 1 194 . 1 . 1 70 70 LEU H H 1 9.311 0.007 . 1 . . . . . 67 LEU H . 53259 1 195 . 1 . 1 70 70 LEU CA C 13 56.060 0.000 . 1 . . . . . 67 LEU CA . 53259 1 196 . 1 . 1 70 70 LEU N N 15 129.395 0.044 . 1 . . . . . 67 LEU N . 53259 1 197 . 1 . 1 71 71 ILE H H 1 9.011 0.007 . 1 . . . . . 68 ILE H . 53259 1 198 . 1 . 1 71 71 ILE CA C 13 58.112 0.025 . 1 . . . . . 68 ILE CA . 53259 1 199 . 1 . 1 71 71 ILE N N 15 131.222 0.031 . 1 . . . . . 68 ILE N . 53259 1 200 . 1 . 1 72 72 SER H H 1 8.906 0.004 . 1 . . . . . 69 SER H . 53259 1 201 . 1 . 1 72 72 SER CA C 13 59.050 0.010 . 1 . . . . . 69 SER CA . 53259 1 202 . 1 . 1 72 72 SER N N 15 117.479 0.042 . 1 . . . . . 69 SER N . 53259 1 203 . 1 . 1 73 73 TRP H H 1 9.005 0.007 . 1 . . . . . 70 TRP H . 53259 1 204 . 1 . 1 73 73 TRP HE1 H 1 10.447 0.000 . 1 . . . . . 70 TRP HE1 . 53259 1 205 . 1 . 1 73 73 TRP CA C 13 55.928 0.072 . 1 . . . . . 70 TRP CA . 53259 1 206 . 1 . 1 73 73 TRP N N 15 129.270 0.055 . 1 . . . . . 70 TRP N . 53259 1 207 . 1 . 1 73 73 TRP NE1 N 15 127.392 0.000 . 1 . . . . . 70 TRP NE1 . 53259 1 208 . 1 . 1 74 74 ASP H H 1 9.370 0.006 . 1 . . . . . 71 ASP H . 53259 1 209 . 1 . 1 74 74 ASP CA C 13 57.226 0.078 . 1 . . . . . 71 ASP CA . 53259 1 210 . 1 . 1 74 74 ASP N N 15 122.188 0.026 . 1 . . . . . 71 ASP N . 53259 1 211 . 1 . 1 75 75 GLU H H 1 8.859 0.008 . 1 . . . . . 72 GLU H . 53259 1 212 . 1 . 1 75 75 GLU CA C 13 57.516 0.045 . 1 . . . . . 72 GLU CA . 53259 1 213 . 1 . 1 75 75 GLU N N 15 117.311 0.046 . 1 . . . . . 72 GLU N . 53259 1 214 . 1 . 1 76 76 ASN H H 1 7.580 0.005 . 1 . . . . . 73 ASN H . 53259 1 215 . 1 . 1 76 76 ASN CA C 13 51.884 0.016 . 1 . . . . . 73 ASN CA . 53259 1 216 . 1 . 1 76 76 ASN N N 15 112.732 0.029 . 1 . . . . . 73 ASN N . 53259 1 217 . 1 . 1 77 77 GLU H H 1 8.823 0.007 . 1 . . . . . 74 GLU H . 53259 1 218 . 1 . 1 77 77 GLU CA C 13 58.880 0.020 . 1 . . . . . 74 GLU CA . 53259 1 219 . 1 . 1 77 77 GLU N N 15 123.731 0.045 . 1 . . . . . 74 GLU N . 53259 1 220 . 1 . 1 78 78 SER H H 1 8.295 0.007 . 1 . . . . . 75 SER H . 53259 1 221 . 1 . 1 78 78 SER CA C 13 61.790 0.032 . 1 . . . . . 75 SER CA . 53259 1 222 . 1 . 1 78 78 SER N N 15 115.927 0.041 . 1 . . . . . 75 SER N . 53259 1 223 . 1 . 1 79 79 ASP H H 1 7.976 0.005 . 1 . . . . . 76 ASP H . 53259 1 224 . 1 . 1 79 79 ASP CA C 13 57.237 0.016 . 1 . . . . . 76 ASP CA . 53259 1 225 . 1 . 1 79 79 ASP N N 15 122.425 0.067 . 1 . . . . . 76 ASP N . 53259 1 226 . 1 . 1 80 80 PHE H H 1 7.433 0.006 . 1 . . . . . 77 PHE H . 53259 1 227 . 1 . 1 80 80 PHE CA C 13 61.339 0.022 . 1 . . . . . 77 PHE CA . 53259 1 228 . 1 . 1 80 80 PHE N N 15 119.595 0.032 . 1 . . . . . 77 PHE N . 53259 1 229 . 1 . 1 81 81 HIS H H 1 8.688 0.010 . 1 . . . . . 78 HIS H . 53259 1 230 . 1 . 1 81 81 HIS CA C 13 60.026 0.012 . 1 . . . . . 78 HIS CA . 53259 1 231 . 1 . 1 81 81 HIS N N 15 118.255 0.014 . 1 . . . . . 78 HIS N . 53259 1 232 . 1 . 1 82 82 ASP H H 1 8.196 0.009 . 1 . . . . . 79 ASP H . 53259 1 233 . 1 . 1 82 82 ASP CA C 13 57.123 0.027 . 1 . . . . . 79 ASP CA . 53259 1 234 . 1 . 1 82 82 ASP N N 15 120.348 0.019 . 1 . . . . . 79 ASP N . 53259 1 235 . 1 . 1 83 83 TYR H H 1 8.148 0.008 . 1 . . . . . 80 TYR H . 53259 1 236 . 1 . 1 83 83 TYR CA C 13 58.480 0.008 . 1 . . . . . 80 TYR CA . 53259 1 237 . 1 . 1 83 83 TYR N N 15 120.753 0.037 . 1 . . . . . 80 TYR N . 53259 1 238 . 1 . 1 84 84 TYR H H 1 8.946 0.004 . 1 . . . . . 81 TYR H . 53259 1 239 . 1 . 1 84 84 TYR CA C 13 59.016 0.005 . 1 . . . . . 81 TYR CA . 53259 1 240 . 1 . 1 84 84 TYR N N 15 119.133 0.039 . 1 . . . . . 81 TYR N . 53259 1 241 . 1 . 1 85 85 GLY H H 1 7.531 0.004 . 1 . . . . . 82 GLY H . 53259 1 242 . 1 . 1 85 85 GLY CA C 13 46.435 0.010 . 1 . . . . . 82 GLY CA . 53259 1 243 . 1 . 1 85 85 GLY N N 15 105.065 0.032 . 1 . . . . . 82 GLY N . 53259 1 244 . 1 . 1 86 86 LYS H H 1 6.932 0.007 . 1 . . . . . 83 LYS H . 53259 1 245 . 1 . 1 86 86 LYS CA C 13 55.528 0.010 . 1 . . . . . 83 LYS CA . 53259 1 246 . 1 . 1 86 86 LYS N N 15 117.198 0.046 . 1 . . . . . 83 LYS N . 53259 1 247 . 1 . 1 87 87 MET H H 1 7.454 0.005 . 1 . . . . . 84 MET H . 53259 1 248 . 1 . 1 87 87 MET CA C 13 52.628 0.000 . 1 . . . . . 84 MET CA . 53259 1 249 . 1 . 1 87 87 MET N N 15 118.710 0.027 . 1 . . . . . 84 MET N . 53259 1 250 . 1 . 1 89 89 TRP H H 1 5.400 0.006 . 1 . . . . . 86 TRP H . 53259 1 251 . 1 . 1 89 89 TRP HE1 H 1 9.424 0.000 . 1 . . . . . 86 TRP HE1 . 53259 1 252 . 1 . 1 89 89 TRP CA C 13 55.692 0.012 . 1 . . . . . 86 TRP CA . 53259 1 253 . 1 . 1 89 89 TRP N N 15 117.748 0.000 . 1 . . . . . 86 TRP N . 53259 1 254 . 1 . 1 89 89 TRP NE1 N 15 131.600 0.000 . 1 . . . . . 86 TRP NE1 . 53259 1 255 . 1 . 1 90 90 LEU H H 1 8.548 0.007 . 1 . . . . . 87 LEU H . 53259 1 256 . 1 . 1 90 90 LEU CA C 13 55.108 0.002 . 1 . . . . . 87 LEU CA . 53259 1 257 . 1 . 1 90 90 LEU N N 15 121.467 0.015 . 1 . . . . . 87 LEU N . 53259 1 258 . 1 . 1 91 91 ALA H H 1 8.687 0.009 . 1 . . . . . 88 ALA H . 53259 1 259 . 1 . 1 91 91 ALA CA C 13 51.869 0.003 . 1 . . . . . 88 ALA CA . 53259 1 260 . 1 . 1 91 91 ALA N N 15 118.678 0.039 . 1 . . . . . 88 ALA N . 53259 1 261 . 1 . 1 92 92 LEU H H 1 8.224 0.005 . 1 . . . . . 89 LEU H . 53259 1 262 . 1 . 1 92 92 LEU CA C 13 52.574 0.000 . 1 . . . . . 89 LEU CA . 53259 1 263 . 1 . 1 92 92 LEU N N 15 125.644 0.029 . 1 . . . . . 89 LEU N . 53259 1 264 . 1 . 1 93 93 PRO CA C 13 63.987 0.000 . 1 . . . . . 90 PRO CA . 53259 1 265 . 1 . 1 94 94 PHE H H 1 8.024 0.004 . 1 . . . . . 91 PHE H . 53259 1 266 . 1 . 1 94 94 PHE CA C 13 61.852 0.029 . 1 . . . . . 91 PHE CA . 53259 1 267 . 1 . 1 94 94 PHE N N 15 125.951 0.012 . 1 . . . . . 91 PHE N . 53259 1 268 . 1 . 1 95 95 ASP H H 1 8.239 0.004 . 1 . . . . . 92 ASP H . 53259 1 269 . 1 . 1 95 95 ASP CA C 13 55.171 0.005 . 1 . . . . . 92 ASP CA . 53259 1 270 . 1 . 1 95 95 ASP N N 15 112.058 0.018 . 1 . . . . . 92 ASP N . 53259 1 271 . 1 . 1 96 96 GLN H H 1 7.246 0.007 . 1 . . . . . 93 GLN H . 53259 1 272 . 1 . 1 96 96 GLN CA C 13 54.020 0.011 . 1 . . . . . 93 GLN CA . 53259 1 273 . 1 . 1 96 96 GLN N N 15 122.110 0.038 . 1 . . . . . 93 GLN N . 53259 1 274 . 1 . 1 97 97 ARG H H 1 7.734 0.007 . 1 . . . . . 94 ARG H . 53259 1 275 . 1 . 1 97 97 ARG CA C 13 58.631 0.010 . 1 . . . . . 94 ARG CA . 53259 1 276 . 1 . 1 97 97 ARG N N 15 122.884 0.029 . 1 . . . . . 94 ARG N . 53259 1 277 . 1 . 1 98 98 SER H H 1 8.994 0.003 . 1 . . . . . 95 SER H . 53259 1 278 . 1 . 1 98 98 SER CA C 13 61.644 0.016 . 1 . . . . . 95 SER CA . 53259 1 279 . 1 . 1 98 98 SER N N 15 117.079 0.014 . 1 . . . . . 95 SER N . 53259 1 280 . 1 . 1 99 99 THR H H 1 7.666 0.005 . 1 . . . . . 96 THR H . 53259 1 281 . 1 . 1 99 99 THR CA C 13 66.102 0.013 . 1 . . . . . 96 THR CA . 53259 1 282 . 1 . 1 99 99 THR N N 15 119.060 0.058 . 1 . . . . . 96 THR N . 53259 1 283 . 1 . 1 100 100 VAL H H 1 7.304 0.011 . 1 . . . . . 97 VAL H . 53259 1 284 . 1 . 1 100 100 VAL CA C 13 68.031 0.010 . 1 . . . . . 97 VAL CA . 53259 1 285 . 1 . 1 100 100 VAL N N 15 120.610 0.043 . 1 . . . . . 97 VAL N . 53259 1 286 . 1 . 1 101 101 SER H H 1 7.630 0.008 . 1 . . . . . 98 SER H . 53259 1 287 . 1 . 1 101 101 SER CA C 13 61.460 0.006 . 1 . . . . . 98 SER CA . 53259 1 288 . 1 . 1 101 101 SER N N 15 115.566 0.041 . 1 . . . . . 98 SER N . 53259 1 289 . 1 . 1 102 102 GLU H H 1 8.191 0.005 . 1 . . . . . 99 GLU H . 53259 1 290 . 1 . 1 102 102 GLU CA C 13 59.477 0.000 . 1 . . . . . 99 GLU CA . 53259 1 291 . 1 . 1 102 102 GLU N N 15 122.600 0.030 . 1 . . . . . 99 GLU N . 53259 1 292 . 1 . 1 103 103 LEU H H 1 8.924 0.006 . 1 . . . . . 100 LEU H . 53259 1 293 . 1 . 1 103 103 LEU CA C 13 57.991 0.025 . 1 . . . . . 100 LEU CA . 53259 1 294 . 1 . 1 103 103 LEU N N 15 120.916 0.036 . 1 . . . . . 100 LEU N . 53259 1 295 . 1 . 1 104 104 GLY H H 1 8.181 0.008 . 1 . . . . . 101 GLY H . 53259 1 296 . 1 . 1 104 104 GLY CA C 13 47.823 0.013 . 1 . . . . . 101 GLY CA . 53259 1 297 . 1 . 1 104 104 GLY N N 15 105.038 0.032 . 1 . . . . . 101 GLY N . 53259 1 298 . 1 . 1 105 105 LYS H H 1 7.625 0.009 . 1 . . . . . 102 LYS H . 53259 1 299 . 1 . 1 105 105 LYS CA C 13 58.910 0.010 . 1 . . . . . 102 LYS CA . 53259 1 300 . 1 . 1 105 105 LYS N N 15 120.916 0.053 . 1 . . . . . 102 LYS N . 53259 1 301 . 1 . 1 106 106 THR H H 1 8.630 0.004 . 1 . . . . . 103 THR H . 53259 1 302 . 1 . 1 106 106 THR CA C 13 66.719 0.007 . 1 . . . . . 103 THR CA . 53259 1 303 . 1 . 1 106 106 THR N N 15 118.680 0.061 . 1 . . . . . 103 THR N . 53259 1 304 . 1 . 1 107 107 PHE H H 1 7.826 0.004 . 1 . . . . . 104 PHE H . 53259 1 305 . 1 . 1 107 107 PHE CA C 13 57.467 0.000 . 1 . . . . . 104 PHE CA . 53259 1 306 . 1 . 1 107 107 PHE N N 15 114.637 0.046 . 1 . . . . . 104 PHE N . 53259 1 307 . 1 . 1 108 108 GLY H H 1 7.625 0.007 . 1 . . . . . 105 GLY H . 53259 1 308 . 1 . 1 108 108 GLY CA C 13 47.508 0.008 . 1 . . . . . 105 GLY CA . 53259 1 309 . 1 . 1 108 108 GLY N N 15 111.682 0.032 . 1 . . . . . 105 GLY N . 53259 1 310 . 1 . 1 109 109 VAL H H 1 8.419 0.005 . 1 . . . . . 106 VAL H . 53259 1 311 . 1 . 1 109 109 VAL CA C 13 63.437 0.005 . 1 . . . . . 106 VAL CA . 53259 1 312 . 1 . 1 109 109 VAL N N 15 120.058 0.042 . 1 . . . . . 106 VAL N . 53259 1 313 . 1 . 1 110 110 GLU H H 1 8.544 0.005 . 1 . . . . . 107 GLU H . 53259 1 314 . 1 . 1 110 110 GLU CA C 13 55.943 0.004 . 1 . . . . . 107 GLU CA . 53259 1 315 . 1 . 1 110 110 GLU N N 15 126.685 0.038 . 1 . . . . . 107 GLU N . 53259 1 316 . 1 . 1 111 111 SER H H 1 7.718 0.006 . 1 . . . . . 108 SER H . 53259 1 317 . 1 . 1 111 111 SER CA C 13 56.656 0.024 . 1 . . . . . 108 SER CA . 53259 1 318 . 1 . 1 111 111 SER N N 15 113.202 0.036 . 1 . . . . . 108 SER N . 53259 1 319 . 1 . 1 112 112 ILE H H 1 7.947 0.004 . 1 . . . . . 109 ILE H . 53259 1 320 . 1 . 1 112 112 ILE CA C 13 58.310 0.000 . 1 . . . . . 109 ILE CA . 53259 1 321 . 1 . 1 112 112 ILE N N 15 113.937 0.045 . 1 . . . . . 109 ILE N . 53259 1 322 . 1 . 1 113 113 PRO CA C 13 61.556 0.000 . 1 . . . . . 110 PRO CA . 53259 1 323 . 1 . 1 114 114 THR H H 1 8.109 0.006 . 1 . . . . . 111 THR H . 53259 1 324 . 1 . 1 114 114 THR CA C 13 63.514 0.001 . 1 . . . . . 111 THR CA . 53259 1 325 . 1 . 1 114 114 THR N N 15 116.907 0.055 . 1 . . . . . 111 THR N . 53259 1 326 . 1 . 1 115 115 LEU H H 1 8.895 0.006 . 1 . . . . . 112 LEU H . 53259 1 327 . 1 . 1 115 115 LEU CA C 13 53.404 0.029 . 1 . . . . . 112 LEU CA . 53259 1 328 . 1 . 1 115 115 LEU N N 15 127.275 0.065 . 1 . . . . . 112 LEU N . 53259 1 329 . 1 . 1 116 116 ILE H H 1 8.938 0.010 . 1 . . . . . 113 ILE H . 53259 1 330 . 1 . 1 116 116 ILE CA C 13 58.614 0.033 . 1 . . . . . 113 ILE CA . 53259 1 331 . 1 . 1 116 116 ILE N N 15 125.472 0.032 . 1 . . . . . 113 ILE N . 53259 1 332 . 1 . 1 117 117 THR H H 1 8.566 0.006 . 1 . . . . . 114 THR H . 53259 1 333 . 1 . 1 117 117 THR CA C 13 61.843 0.009 . 1 . . . . . 114 THR CA . 53259 1 334 . 1 . 1 117 117 THR N N 15 125.314 0.032 . 1 . . . . . 114 THR N . 53259 1 335 . 1 . 1 118 118 ILE H H 1 9.471 0.006 . 1 . . . . . 115 ILE H . 53259 1 336 . 1 . 1 118 118 ILE CA C 13 58.906 0.008 . 1 . . . . . 115 ILE CA . 53259 1 337 . 1 . 1 118 118 ILE N N 15 126.512 0.033 . 1 . . . . . 115 ILE N . 53259 1 338 . 1 . 1 119 119 ASN H H 1 8.707 0.007 . 1 . . . . . 116 ASN H . 53259 1 339 . 1 . 1 119 119 ASN CA C 13 53.455 0.015 . 1 . . . . . 116 ASN CA . 53259 1 340 . 1 . 1 119 119 ASN N N 15 124.901 0.034 . 1 . . . . . 116 ASN N . 53259 1 341 . 1 . 1 120 120 ALA H H 1 8.073 0.008 . 1 . . . . . 117 ALA H . 53259 1 342 . 1 . 1 120 120 ALA CA C 13 55.888 0.026 . 1 . . . . . 117 ALA CA . 53259 1 343 . 1 . 1 120 120 ALA N N 15 128.904 0.036 . 1 . . . . . 117 ALA N . 53259 1 344 . 1 . 1 121 121 ASP H H 1 8.486 0.007 . 1 . . . . . 118 ASP H . 53259 1 345 . 1 . 1 121 121 ASP CA C 13 56.905 0.018 . 1 . . . . . 118 ASP CA . 53259 1 346 . 1 . 1 121 121 ASP N N 15 115.393 0.048 . 1 . . . . . 118 ASP N . 53259 1 347 . 1 . 1 122 122 THR H H 1 8.009 0.005 . 1 . . . . . 119 THR H . 53259 1 348 . 1 . 1 122 122 THR CA C 13 61.541 0.060 . 1 . . . . . 119 THR CA . 53259 1 349 . 1 . 1 122 122 THR N N 15 107.244 0.038 . 1 . . . . . 119 THR N . 53259 1 350 . 1 . 1 123 123 GLY H H 1 8.778 0.004 . 1 . . . . . 120 GLY H . 53259 1 351 . 1 . 1 123 123 GLY CA C 13 45.581 0.006 . 1 . . . . . 120 GLY CA . 53259 1 352 . 1 . 1 123 123 GLY N N 15 112.234 0.035 . 1 . . . . . 120 GLY N . 53259 1 353 . 1 . 1 124 124 ALA H H 1 8.001 0.006 . 1 . . . . . 121 ALA H . 53259 1 354 . 1 . 1 124 124 ALA CA C 13 52.922 0.008 . 1 . . . . . 121 ALA CA . 53259 1 355 . 1 . 1 124 124 ALA N N 15 122.989 0.054 . 1 . . . . . 121 ALA N . 53259 1 356 . 1 . 1 125 125 ILE H H 1 8.661 0.003 . 1 . . . . . 122 ILE H . 53259 1 357 . 1 . 1 125 125 ILE CA C 13 61.096 0.008 . 1 . . . . . 122 ILE CA . 53259 1 358 . 1 . 1 125 125 ILE N N 15 121.559 0.049 . 1 . . . . . 122 ILE N . 53259 1 359 . 1 . 1 126 126 ILE H H 1 8.821 0.005 . 1 . . . . . 123 ILE H . 53259 1 360 . 1 . 1 126 126 ILE CA C 13 62.748 0.002 . 1 . . . . . 123 ILE CA . 53259 1 361 . 1 . 1 126 126 ILE N N 15 132.088 0.012 . 1 . . . . . 123 ILE N . 53259 1 362 . 1 . 1 127 127 GLY H H 1 7.560 0.007 . 1 . . . . . 124 GLY H . 53259 1 363 . 1 . 1 127 127 GLY CA C 13 45.765 0.011 . 1 . . . . . 124 GLY CA . 53259 1 364 . 1 . 1 127 127 GLY N N 15 104.308 0.062 . 1 . . . . . 124 GLY N . 53259 1 365 . 1 . 1 128 128 THR H H 1 8.786 0.004 . 1 . . . . . 125 THR H . 53259 1 366 . 1 . 1 128 128 THR CA C 13 61.753 0.032 . 1 . . . . . 125 THR CA . 53259 1 367 . 1 . 1 128 128 THR N N 15 107.605 0.065 . 1 . . . . . 125 THR N . 53259 1 368 . 1 . 1 129 129 GLN H H 1 7.997 0.011 . 1 . . . . . 126 GLN H . 53259 1 369 . 1 . 1 129 129 GLN CA C 13 54.794 0.010 . 1 . . . . . 126 GLN CA . 53259 1 370 . 1 . 1 129 129 GLN N N 15 119.810 0.041 . 1 . . . . . 126 GLN N . 53259 1 371 . 1 . 1 130 130 ALA H H 1 9.283 0.002 . 1 . . . . . 127 ALA H . 53259 1 372 . 1 . 1 130 130 ALA CA C 13 55.577 0.006 . 1 . . . . . 127 ALA CA . 53259 1 373 . 1 . 1 130 130 ALA N N 15 122.607 0.037 . 1 . . . . . 127 ALA N . 53259 1 374 . 1 . 1 131 131 ARG H H 1 8.139 0.006 . 1 . . . . . 128 ARG H . 53259 1 375 . 1 . 1 131 131 ARG CA C 13 59.370 0.012 . 1 . . . . . 128 ARG CA . 53259 1 376 . 1 . 1 131 131 ARG N N 15 116.474 0.039 . 1 . . . . . 128 ARG N . 53259 1 377 . 1 . 1 132 132 THR H H 1 7.067 0.009 . 1 . . . . . 129 THR H . 53259 1 378 . 1 . 1 132 132 THR CA C 13 64.420 0.013 . 1 . . . . . 129 THR CA . 53259 1 379 . 1 . 1 132 132 THR N N 15 109.708 0.035 . 1 . . . . . 129 THR N . 53259 1 380 . 1 . 1 133 133 ARG H H 1 7.208 0.006 . 1 . . . . . 130 ARG H . 53259 1 381 . 1 . 1 133 133 ARG CA C 13 57.159 0.018 . 1 . . . . . 130 ARG CA . 53259 1 382 . 1 . 1 133 133 ARG N N 15 120.042 0.026 . 1 . . . . . 130 ARG N . 53259 1 383 . 1 . 1 134 134 VAL H H 1 7.546 0.004 . 1 . . . . . 131 VAL H . 53259 1 384 . 1 . 1 134 134 VAL CA C 13 64.569 0.002 . 1 . . . . . 131 VAL CA . 53259 1 385 . 1 . 1 134 134 VAL N N 15 116.256 0.031 . 1 . . . . . 131 VAL N . 53259 1 386 . 1 . 1 135 135 ILE H H 1 6.335 0.008 . 1 . . . . . 132 ILE H . 53259 1 387 . 1 . 1 135 135 ILE CA C 13 62.750 0.006 . 1 . . . . . 132 ILE CA . 53259 1 388 . 1 . 1 135 135 ILE N N 15 116.361 0.041 . 1 . . . . . 132 ILE N . 53259 1 389 . 1 . 1 136 136 GLU H H 1 7.063 0.010 . 1 . . . . . 133 GLU H . 53259 1 390 . 1 . 1 136 136 GLU CA C 13 57.105 0.019 . 1 . . . . . 133 GLU CA . 53259 1 391 . 1 . 1 136 136 GLU N N 15 116.765 0.021 . 1 . . . . . 133 GLU N . 53259 1 392 . 1 . 1 137 137 ASP H H 1 7.962 0.007 . 1 . . . . . 134 ASP H . 53259 1 393 . 1 . 1 137 137 ASP CA C 13 51.625 0.000 . 1 . . . . . 134 ASP CA . 53259 1 394 . 1 . 1 137 137 ASP N N 15 118.604 0.052 . 1 . . . . . 134 ASP N . 53259 1 395 . 1 . 1 138 138 PRO CA C 13 65.042 0.000 . 1 . . . . . 135 PRO CA . 53259 1 396 . 1 . 1 139 139 ASP H H 1 8.624 0.003 . 1 . . . . . 136 ASP H . 53259 1 397 . 1 . 1 139 139 ASP CA C 13 54.168 0.001 . 1 . . . . . 136 ASP CA . 53259 1 398 . 1 . 1 139 139 ASP N N 15 115.285 0.052 . 1 . . . . . 136 ASP N . 53259 1 399 . 1 . 1 140 140 GLY H H 1 8.867 0.006 . 1 . . . . . 137 GLY H . 53259 1 400 . 1 . 1 140 140 GLY CA C 13 48.051 0.002 . 1 . . . . . 137 GLY CA . 53259 1 401 . 1 . 1 140 140 GLY N N 15 110.118 0.040 . 1 . . . . . 137 GLY N . 53259 1 402 . 1 . 1 141 141 ALA H H 1 9.979 0.008 . 1 . . . . . 138 ALA H . 53259 1 403 . 1 . 1 141 141 ALA CA C 13 55.515 0.014 . 1 . . . . . 138 ALA CA . 53259 1 404 . 1 . 1 141 141 ALA N N 15 127.128 0.047 . 1 . . . . . 138 ALA N . 53259 1 405 . 1 . 1 142 142 ASN H H 1 10.418 0.006 . 1 . . . . . 139 ASN H . 53259 1 406 . 1 . 1 142 142 ASN CA C 13 51.731 0.040 . 1 . . . . . 139 ASN CA . 53259 1 407 . 1 . 1 142 142 ASN N N 15 114.551 0.038 . 1 . . . . . 139 ASN N . 53259 1 408 . 1 . 1 143 143 PHE H H 1 6.748 0.008 . 1 . . . . . 140 PHE H . 53259 1 409 . 1 . 1 143 143 PHE CA C 13 55.981 0.000 . 1 . . . . . 140 PHE CA . 53259 1 410 . 1 . 1 143 143 PHE N N 15 122.964 0.047 . 1 . . . . . 140 PHE N . 53259 1 411 . 1 . 1 144 144 PRO CA C 13 63.876 0.000 . 1 . . . . . 141 PRO CA . 53259 1 412 . 1 . 1 145 145 TRP H H 1 8.504 0.007 . 1 . . . . . 142 TRP H . 53259 1 413 . 1 . 1 145 145 TRP HE1 H 1 12.186 0.000 . 1 . . . . . 142 TRP HE1 . 53259 1 414 . 1 . 1 145 145 TRP CA C 13 57.814 0.000 . 1 . . . . . 142 TRP CA . 53259 1 415 . 1 . 1 145 145 TRP N N 15 118.206 0.037 . 1 . . . . . 142 TRP N . 53259 1 416 . 1 . 1 145 145 TRP NE1 N 15 134.474 0.000 . 1 . . . . . 142 TRP NE1 . 53259 1 417 . 1 . 1 146 146 PRO CA C 13 63.250 0.000 . 1 . . . . . 143 PRO CA . 53259 1 418 . 1 . 1 147 147 ASN H H 1 8.252 0.004 . 1 . . . . . 144 ASN H . 53259 1 419 . 1 . 1 147 147 ASN CA C 13 55.709 0.000 . 1 . . . . . 144 ASN CA . 53259 1 420 . 1 . 1 147 147 ASN N N 15 123.683 0.033 . 1 . . . . . 144 ASN N . 53259 1 stop_ save_