data_27947 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27947 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of oxidized (cysteine sulfinic acid 106) human DJ-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-17 _Entry.Accession_date 2019-06-17 _Entry.Last_release_date 2019-06-17 _Entry.Original_release_date 2019-06-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Enrico Luchinat . . . . 27947 2 Letizia Barbieri . . . . 27947 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27947 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 540 27947 '15N chemical shifts' 176 27947 '1H chemical shifts' 176 27947 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-12-04 2019-06-17 update BMRB 'update entry citation' 27947 1 . . 2019-08-26 2019-06-17 original author 'original release' 27947 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27943 'reduced (cysteine sulfinic acid 106) human DJ-1' 27947 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27947 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31377986 _Citation.Full_citation . _Citation.Title ; Backbone resonance assignment of human DJ-1 in the reduced state and in the cysteine sulfinic acid state ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 2 _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 371 _Citation.Page_last 376 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Letizia Barbieri . . . . 27947 1 2 Enrico Luchinat . . . . 27947 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Cys106 27947 1 DJ-1 27947 1 'cysteine sulfinic acid' 27947 1 deglycase 27947 1 oxidation 27947 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 27947 _Assembly.ID 1 _Assembly.Name 'DJ-1 dimer oxidized' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 39757.88 _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 'DJ-1 monomer oxidized, 1' 1 $DJ-1 A . yes native no no 1 . . 27947 1 2 'DJ-1 monomer oxidized, 2' 1 $DJ-1 B . yes native no no 1 . . 27947 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DJ-1 _Entity.Sf_category entity _Entity.Sf_framecode DJ-1 _Entity.Entry_ID 27947 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DJ-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 ; SASKRALVILAKGAEEMETV IPVDVMRRAGIKVTVAGLAG KDPVQCSRDVVICPDASLED AKKEGPYDVVVLPGGNLGAQ NLSESAAVKEILKEQENRKG LIAAIXAGPTALLAHEIGFG SKVTTHPLAKDKMMNGGHYT YSENRVEKDGLILTSRGPGT SFEFALAIVEALNGKEVAAQ VKAPLVLKD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Met1 is replaced by Ser1 as a leftover from the purification tag cleavage. Cys106 is oxidized to cysteine sulfinic acid. ; _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 189 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 19878.94 _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 GB D61380 . DJ-1 . . . . . . . . . . . . . . 27947 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID deglycase 27947 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 . SER . 27947 1 2 . ALA . 27947 1 3 . SER . 27947 1 4 . LYS . 27947 1 5 . ARG . 27947 1 6 . ALA . 27947 1 7 . LEU . 27947 1 8 . VAL . 27947 1 9 . ILE . 27947 1 10 . LEU . 27947 1 11 . ALA . 27947 1 12 . LYS . 27947 1 13 . GLY . 27947 1 14 . ALA . 27947 1 15 . GLU . 27947 1 16 . GLU . 27947 1 17 . MET . 27947 1 18 . GLU . 27947 1 19 . THR . 27947 1 20 . VAL . 27947 1 21 . ILE . 27947 1 22 . PRO . 27947 1 23 . VAL . 27947 1 24 . ASP . 27947 1 25 . VAL . 27947 1 26 . MET . 27947 1 27 . ARG . 27947 1 28 . ARG . 27947 1 29 . ALA . 27947 1 30 . GLY . 27947 1 31 . ILE . 27947 1 32 . LYS . 27947 1 33 . VAL . 27947 1 34 . THR . 27947 1 35 . VAL . 27947 1 36 . ALA . 27947 1 37 . GLY . 27947 1 38 . LEU . 27947 1 39 . ALA . 27947 1 40 . GLY . 27947 1 41 . LYS . 27947 1 42 . ASP . 27947 1 43 . PRO . 27947 1 44 . VAL . 27947 1 45 . GLN . 27947 1 46 . CYS . 27947 1 47 . SER . 27947 1 48 . ARG . 27947 1 49 . ASP . 27947 1 50 . VAL . 27947 1 51 . VAL . 27947 1 52 . ILE . 27947 1 53 . CYS . 27947 1 54 . PRO . 27947 1 55 . ASP . 27947 1 56 . ALA . 27947 1 57 . SER . 27947 1 58 . LEU . 27947 1 59 . GLU . 27947 1 60 . ASP . 27947 1 61 . ALA . 27947 1 62 . LYS . 27947 1 63 . LYS . 27947 1 64 . GLU . 27947 1 65 . GLY . 27947 1 66 . PRO . 27947 1 67 . TYR . 27947 1 68 . ASP . 27947 1 69 . VAL . 27947 1 70 . VAL . 27947 1 71 . VAL . 27947 1 72 . LEU . 27947 1 73 . PRO . 27947 1 74 . GLY . 27947 1 75 . GLY . 27947 1 76 . ASN . 27947 1 77 . LEU . 27947 1 78 . GLY . 27947 1 79 . ALA . 27947 1 80 . GLN . 27947 1 81 . ASN . 27947 1 82 . LEU . 27947 1 83 . SER . 27947 1 84 . GLU . 27947 1 85 . SER . 27947 1 86 . ALA . 27947 1 87 . ALA . 27947 1 88 . VAL . 27947 1 89 . LYS . 27947 1 90 . GLU . 27947 1 91 . ILE . 27947 1 92 . LEU . 27947 1 93 . LYS . 27947 1 94 . GLU . 27947 1 95 . GLN . 27947 1 96 . GLU . 27947 1 97 . ASN . 27947 1 98 . ARG . 27947 1 99 . LYS . 27947 1 100 . GLY . 27947 1 101 . LEU . 27947 1 102 . ILE . 27947 1 103 . ALA . 27947 1 104 . ALA . 27947 1 105 . ILE . 27947 1 106 . CSD . 27947 1 107 . ALA . 27947 1 108 . GLY . 27947 1 109 . PRO . 27947 1 110 . THR . 27947 1 111 . ALA . 27947 1 112 . LEU . 27947 1 113 . LEU . 27947 1 114 . ALA . 27947 1 115 . HIS . 27947 1 116 . GLU . 27947 1 117 . ILE . 27947 1 118 . GLY . 27947 1 119 . PHE . 27947 1 120 . GLY . 27947 1 121 . SER . 27947 1 122 . LYS . 27947 1 123 . VAL . 27947 1 124 . THR . 27947 1 125 . THR . 27947 1 126 . HIS . 27947 1 127 . PRO . 27947 1 128 . LEU . 27947 1 129 . ALA . 27947 1 130 . LYS . 27947 1 131 . ASP . 27947 1 132 . LYS . 27947 1 133 . MET . 27947 1 134 . MET . 27947 1 135 . ASN . 27947 1 136 . GLY . 27947 1 137 . GLY . 27947 1 138 . HIS . 27947 1 139 . TYR . 27947 1 140 . THR . 27947 1 141 . TYR . 27947 1 142 . SER . 27947 1 143 . GLU . 27947 1 144 . ASN . 27947 1 145 . ARG . 27947 1 146 . VAL . 27947 1 147 . GLU . 27947 1 148 . LYS . 27947 1 149 . ASP . 27947 1 150 . GLY . 27947 1 151 . LEU . 27947 1 152 . ILE . 27947 1 153 . LEU . 27947 1 154 . THR . 27947 1 155 . SER . 27947 1 156 . ARG . 27947 1 157 . GLY . 27947 1 158 . PRO . 27947 1 159 . GLY . 27947 1 160 . THR . 27947 1 161 . SER . 27947 1 162 . PHE . 27947 1 163 . GLU . 27947 1 164 . PHE . 27947 1 165 . ALA . 27947 1 166 . LEU . 27947 1 167 . ALA . 27947 1 168 . ILE . 27947 1 169 . VAL . 27947 1 170 . GLU . 27947 1 171 . ALA . 27947 1 172 . LEU . 27947 1 173 . ASN . 27947 1 174 . GLY . 27947 1 175 . LYS . 27947 1 176 . GLU . 27947 1 177 . VAL . 27947 1 178 . ALA . 27947 1 179 . ALA . 27947 1 180 . GLN . 27947 1 181 . VAL . 27947 1 182 . LYS . 27947 1 183 . ALA . 27947 1 184 . PRO . 27947 1 185 . LEU . 27947 1 186 . VAL . 27947 1 187 . LEU . 27947 1 188 . LYS . 27947 1 189 . ASP . 27947 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 27947 1 . ALA 2 2 27947 1 . SER 3 3 27947 1 . LYS 4 4 27947 1 . ARG 5 5 27947 1 . ALA 6 6 27947 1 . LEU 7 7 27947 1 . VAL 8 8 27947 1 . ILE 9 9 27947 1 . LEU 10 10 27947 1 . ALA 11 11 27947 1 . LYS 12 12 27947 1 . GLY 13 13 27947 1 . ALA 14 14 27947 1 . GLU 15 15 27947 1 . GLU 16 16 27947 1 . MET 17 17 27947 1 . GLU 18 18 27947 1 . THR 19 19 27947 1 . VAL 20 20 27947 1 . ILE 21 21 27947 1 . PRO 22 22 27947 1 . VAL 23 23 27947 1 . ASP 24 24 27947 1 . VAL 25 25 27947 1 . MET 26 26 27947 1 . ARG 27 27 27947 1 . ARG 28 28 27947 1 . ALA 29 29 27947 1 . GLY 30 30 27947 1 . ILE 31 31 27947 1 . LYS 32 32 27947 1 . VAL 33 33 27947 1 . THR 34 34 27947 1 . VAL 35 35 27947 1 . ALA 36 36 27947 1 . GLY 37 37 27947 1 . LEU 38 38 27947 1 . ALA 39 39 27947 1 . GLY 40 40 27947 1 . LYS 41 41 27947 1 . ASP 42 42 27947 1 . PRO 43 43 27947 1 . VAL 44 44 27947 1 . GLN 45 45 27947 1 . CYS 46 46 27947 1 . SER 47 47 27947 1 . ARG 48 48 27947 1 . ASP 49 49 27947 1 . VAL 50 50 27947 1 . VAL 51 51 27947 1 . ILE 52 52 27947 1 . CYS 53 53 27947 1 . PRO 54 54 27947 1 . ASP 55 55 27947 1 . ALA 56 56 27947 1 . SER 57 57 27947 1 . LEU 58 58 27947 1 . GLU 59 59 27947 1 . ASP 60 60 27947 1 . ALA 61 61 27947 1 . LYS 62 62 27947 1 . LYS 63 63 27947 1 . GLU 64 64 27947 1 . GLY 65 65 27947 1 . PRO 66 66 27947 1 . TYR 67 67 27947 1 . ASP 68 68 27947 1 . VAL 69 69 27947 1 . VAL 70 70 27947 1 . VAL 71 71 27947 1 . LEU 72 72 27947 1 . PRO 73 73 27947 1 . GLY 74 74 27947 1 . GLY 75 75 27947 1 . ASN 76 76 27947 1 . LEU 77 77 27947 1 . GLY 78 78 27947 1 . ALA 79 79 27947 1 . GLN 80 80 27947 1 . ASN 81 81 27947 1 . LEU 82 82 27947 1 . SER 83 83 27947 1 . GLU 84 84 27947 1 . SER 85 85 27947 1 . ALA 86 86 27947 1 . ALA 87 87 27947 1 . VAL 88 88 27947 1 . LYS 89 89 27947 1 . GLU 90 90 27947 1 . ILE 91 91 27947 1 . LEU 92 92 27947 1 . LYS 93 93 27947 1 . GLU 94 94 27947 1 . GLN 95 95 27947 1 . GLU 96 96 27947 1 . ASN 97 97 27947 1 . ARG 98 98 27947 1 . LYS 99 99 27947 1 . GLY 100 100 27947 1 . LEU 101 101 27947 1 . ILE 102 102 27947 1 . ALA 103 103 27947 1 . ALA 104 104 27947 1 . ILE 105 105 27947 1 . CSD 106 106 27947 1 . ALA 107 107 27947 1 . GLY 108 108 27947 1 . PRO 109 109 27947 1 . THR 110 110 27947 1 . ALA 111 111 27947 1 . LEU 112 112 27947 1 . LEU 113 113 27947 1 . ALA 114 114 27947 1 . HIS 115 115 27947 1 . GLU 116 116 27947 1 . ILE 117 117 27947 1 . GLY 118 118 27947 1 . PHE 119 119 27947 1 . GLY 120 120 27947 1 . SER 121 121 27947 1 . LYS 122 122 27947 1 . VAL 123 123 27947 1 . THR 124 124 27947 1 . THR 125 125 27947 1 . HIS 126 126 27947 1 . PRO 127 127 27947 1 . LEU 128 128 27947 1 . ALA 129 129 27947 1 . LYS 130 130 27947 1 . ASP 131 131 27947 1 . LYS 132 132 27947 1 . MET 133 133 27947 1 . MET 134 134 27947 1 . ASN 135 135 27947 1 . GLY 136 136 27947 1 . GLY 137 137 27947 1 . HIS 138 138 27947 1 . TYR 139 139 27947 1 . THR 140 140 27947 1 . TYR 141 141 27947 1 . SER 142 142 27947 1 . GLU 143 143 27947 1 . ASN 144 144 27947 1 . ARG 145 145 27947 1 . VAL 146 146 27947 1 . GLU 147 147 27947 1 . LYS 148 148 27947 1 . ASP 149 149 27947 1 . GLY 150 150 27947 1 . LEU 151 151 27947 1 . ILE 152 152 27947 1 . LEU 153 153 27947 1 . THR 154 154 27947 1 . SER 155 155 27947 1 . ARG 156 156 27947 1 . GLY 157 157 27947 1 . PRO 158 158 27947 1 . GLY 159 159 27947 1 . THR 160 160 27947 1 . SER 161 161 27947 1 . PHE 162 162 27947 1 . GLU 163 163 27947 1 . PHE 164 164 27947 1 . ALA 165 165 27947 1 . LEU 166 166 27947 1 . ALA 167 167 27947 1 . ILE 168 168 27947 1 . VAL 169 169 27947 1 . GLU 170 170 27947 1 . ALA 171 171 27947 1 . LEU 172 172 27947 1 . ASN 173 173 27947 1 . GLY 174 174 27947 1 . LYS 175 175 27947 1 . GLU 176 176 27947 1 . VAL 177 177 27947 1 . ALA 178 178 27947 1 . ALA 179 179 27947 1 . GLN 180 180 27947 1 . VAL 181 181 27947 1 . LYS 182 182 27947 1 . ALA 183 183 27947 1 . PRO 184 184 27947 1 . LEU 185 185 27947 1 . VAL 186 186 27947 1 . LEU 187 187 27947 1 . LYS 188 188 27947 1 . ASP 189 189 27947 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27947 _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 $DJ-1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . PARK7 . 27947 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27947 _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 $DJ-1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) Gold' . . . . . pET15b . . . 27947 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CSD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CSD _Chem_comp.Entry_ID 27947 _Chem_comp.ID CSD _Chem_comp.Provenance PDB _Chem_comp.Name 3-SULFINOALANINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code CSD _Chem_comp.PDB_code CSD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-11-20 _Chem_comp.Modified_date 2014-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces CSW _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code CSD _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID CYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'S-CYSTEINESULFINIC ACID; S-SULFINOCYSTEINE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O4 S' _Chem_comp.Formula_weight 153.157 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EU1 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ADVPTQAUNPRNPO-REOHCLBHSA-N InChIKey InChI 1.03 27947 CSD C(C(C(=O)O)N)S(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 27947 CSD C([C@@H](C(=O)O)N)[S@@](=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 27947 CSD InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 InChI InChI 1.03 27947 CSD N[C@@H](C[S](O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.385 27947 CSD N[CH](C[S](O)=O)C(O)=O SMILES CACTVS 3.385 27947 CSD O=C(O)C(N)CS(=O)O SMILES ACDLabs 12.01 27947 CSD stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-azanyl-3-[(S)-oxidanylsulfinyl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 27947 CSD 3-sulfino-L-alanine 'SYSTEMATIC NAME' ACDLabs 12.01 27947 CSD stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 28.283 . 26.168 . 38.795 . 0.633 1.636 0.268 1 . 27947 CSD CA CA CA CA . C . . R 0 . . . 1 no no . . . . 27.621 . 26.759 . 37.659 . 0.872 0.203 0.482 2 . 27947 CSD CB CB CB CB . C . . N 0 . . . 1 no no . . . . 28.591 . 27.792 . 37.700 . -0.179 -0.609 -0.279 3 . 27947 CSD SG SG SG SG . S . . N 0 . . . 1 no no . . . . 28.087 . 29.442 . 38.536 . -1.833 -0.175 0.327 4 . 27947 CSD C C C C . C . . N 0 . . . 1 no no . . . . 28.155 . 26.072 . 36.466 . 2.246 -0.158 -0.021 5 . 27947 CSD O O O O . O . . N 0 . . . 1 no no . . . . 29.248 . 25.527 . 36.222 . 2.807 0.561 -0.814 6 . 27947 CSD OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 27.180 . 25.641 . 35.596 . 2.847 -1.278 0.411 7 . 27947 CSD OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 no no . . . . 29.009 . 30.533 . 38.084 . -2.165 1.138 -0.103 8 . 27947 CSD OD2 OD2 OD2 OD2 . O . . N 0 . . . 1 no no . . . . 26.750 . 29.759 . 37.812 . -2.747 -1.053 -0.516 9 . 27947 CSD H H H HN1 . H . . N 0 . . . 1 no no . . . . 27.807 . 25.329 . 39.059 . 1.273 2.195 0.811 10 . 27947 CSD H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 29.229 . 25.953 . 38.554 . 0.690 1.870 -0.712 11 . 27947 CSD HA HA HA HA . H . . N 0 . . . 1 no no . . . . 26.548 . 26.996 . 37.708 . 0.804 -0.022 1.546 12 . 27947 CSD HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 29.466 . 27.402 . 38.241 . -0.111 -0.384 -1.343 13 . 27947 CSD HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 28.874 . 28.021 . 36.662 . -0.001 -1.673 -0.120 14 . 27947 CSD HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 27.552 . 25.013 . 34.988 . 3.728 -1.467 0.060 15 . 27947 CSD HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 26.854 . 30.541 . 37.282 . -3.687 -0.946 -0.318 16 . 27947 CSD stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27947 CSD 2 . SING N H no N 2 . 27947 CSD 3 . SING N H2 no N 3 . 27947 CSD 4 . SING CA CB no N 4 . 27947 CSD 5 . SING CA C no N 5 . 27947 CSD 6 . SING CA HA no N 6 . 27947 CSD 7 . SING CB SG no N 7 . 27947 CSD 8 . SING CB HB2 no N 8 . 27947 CSD 9 . SING CB HB3 no N 9 . 27947 CSD 10 . DOUB SG OD1 no N 10 . 27947 CSD 11 . SING SG OD2 no N 11 . 27947 CSD 12 . DOUB C O no N 12 . 27947 CSD 13 . SING C OXT no N 13 . 27947 CSD 14 . SING OXT HXT no N 14 . 27947 CSD 15 . SING OD2 HD2 no N 15 . 27947 CSD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27947 _Sample.ID 1 _Sample.Name . _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 'DJ-1 Cys106-SO2-' '[U-13C; U-15N]' . . 1 $DJ-1 . . 410 . . uM . . . . 27947 1 2 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 27947 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27947 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 27947 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.1 pH 27947 1 pressure 1 . atm 27947 1 temperature 310 0.1 K 27947 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27947 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27947 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27947 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27947 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Fred Damberger, Rochus Keller' . . 27947 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27947 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27947 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27947 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27947 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance III' . 950 . . . 27947 1 2 spectrometer_2 Bruker 'Avance NEO' . 500 . . . 27947 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27947 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27947 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27947 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27947 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27947 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27947 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27947 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details '13C and 15N chemical shifts were referenced by indirect referencing (Wishart et al. 1995)' 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 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 27947 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 27947 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 27947 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27947 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Backbone 1H, 13C, 15N resonance assignment of oxidized DJ-1' _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' . . . 27947 1 2 '3D HNCO' . . . 27947 1 3 '3D HNCA' . . . 27947 1 5 '3D CBCA(CO)NH' . . . 27947 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CARA . . 27947 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 SER H H 1 8.289 0.020 . 1 . . . . . 3 SER H . 27947 1 2 . 1 1 3 3 SER C C 13 174.563 0.3 . 1 . . . . . 3 SER C . 27947 1 3 . 1 1 3 3 SER CA C 13 58.694 0.3 . 1 . . . . . 3 SER CA . 27947 1 4 . 1 1 3 3 SER CB C 13 64.216 0.3 . 1 . . . . . 3 SER CB . 27947 1 5 . 1 1 3 3 SER N N 15 116.223 0.3 . 1 . . . . . 3 SER N . 27947 1 6 . 1 1 4 4 LYS H H 1 8.711 0.020 . 1 . . . . . 4 LYS H . 27947 1 7 . 1 1 4 4 LYS C C 13 175.803 0.3 . 1 . . . . . 4 LYS C . 27947 1 8 . 1 1 4 4 LYS CA C 13 54.731 0.3 . 1 . . . . . 4 LYS CA . 27947 1 9 . 1 1 4 4 LYS CB C 13 34.084 0.3 . 1 . . . . . 4 LYS CB . 27947 1 10 . 1 1 4 4 LYS N N 15 122.982 0.3 . 1 . . . . . 4 LYS N . 27947 1 11 . 1 1 5 5 ARG H H 1 9.816 0.020 . 1 . . . . . 5 ARG H . 27947 1 12 . 1 1 5 5 ARG C C 13 175.591 0.3 . 1 . . . . . 5 ARG C . 27947 1 13 . 1 1 5 5 ARG CA C 13 54.928 0.3 . 1 . . . . . 5 ARG CA . 27947 1 14 . 1 1 5 5 ARG CB C 13 35.359 0.3 . 1 . . . . . 5 ARG CB . 27947 1 15 . 1 1 5 5 ARG N N 15 119.561 0.3 . 1 . . . . . 5 ARG N . 27947 1 16 . 1 1 6 6 ALA H H 1 9.189 0.020 . 1 . . . . . 6 ALA H . 27947 1 17 . 1 1 6 6 ALA C C 13 173.989 0.3 . 1 . . . . . 6 ALA C . 27947 1 18 . 1 1 6 6 ALA CA C 13 49.744 0.3 . 1 . . . . . 6 ALA CA . 27947 1 19 . 1 1 6 6 ALA CB C 13 26.056 0.3 . 1 . . . . . 6 ALA CB . 27947 1 20 . 1 1 6 6 ALA N N 15 123.561 0.3 . 1 . . . . . 6 ALA N . 27947 1 21 . 1 1 7 7 LEU H H 1 8.206 0.020 . 1 . . . . . 7 LEU H . 27947 1 22 . 1 1 7 7 LEU C C 13 174.477 0.3 . 1 . . . . . 7 LEU C . 27947 1 23 . 1 1 7 7 LEU CA C 13 52.771 0.3 . 1 . . . . . 7 LEU CA . 27947 1 24 . 1 1 7 7 LEU CB C 13 43.278 0.3 . 1 . . . . . 7 LEU CB . 27947 1 25 . 1 1 7 7 LEU N N 15 124.214 0.3 . 1 . . . . . 7 LEU N . 27947 1 26 . 1 1 8 8 VAL H H 1 8.742 0.020 . 1 . . . . . 8 VAL H . 27947 1 27 . 1 1 8 8 VAL C C 13 174.241 0.3 . 1 . . . . . 8 VAL C . 27947 1 28 . 1 1 8 8 VAL CA C 13 60.690 0.3 . 1 . . . . . 8 VAL CA . 27947 1 29 . 1 1 8 8 VAL CB C 13 33.460 0.3 . 1 . . . . . 8 VAL CB . 27947 1 30 . 1 1 8 8 VAL N N 15 127.500 0.3 . 1 . . . . . 8 VAL N . 27947 1 31 . 1 1 9 9 ILE H H 1 7.563 0.020 . 1 . . . . . 9 ILE H . 27947 1 32 . 1 1 9 9 ILE C C 13 173.046 0.3 . 1 . . . . . 9 ILE C . 27947 1 33 . 1 1 9 9 ILE CA C 13 62.560 0.3 . 1 . . . . . 9 ILE CA . 27947 1 34 . 1 1 9 9 ILE CB C 13 37.691 0.3 . 1 . . . . . 9 ILE CB . 27947 1 35 . 1 1 9 9 ILE N N 15 125.540 0.3 . 1 . . . . . 9 ILE N . 27947 1 36 . 1 1 10 10 LEU H H 1 9.055 0.020 . 1 . . . . . 10 LEU H . 27947 1 37 . 1 1 10 10 LEU C C 13 173.162 0.3 . 1 . . . . . 10 LEU C . 27947 1 38 . 1 1 10 10 LEU CA C 13 53.884 0.3 . 1 . . . . . 10 LEU CA . 27947 1 39 . 1 1 10 10 LEU CB C 13 44.770 0.3 . 1 . . . . . 10 LEU CB . 27947 1 40 . 1 1 10 10 LEU N N 15 130.499 0.3 . 1 . . . . . 10 LEU N . 27947 1 41 . 1 1 11 11 ALA H H 1 9.484 0.020 . 1 . . . . . 11 ALA H . 27947 1 42 . 1 1 11 11 ALA C C 13 174.911 0.3 . 1 . . . . . 11 ALA C . 27947 1 43 . 1 1 11 11 ALA CA C 13 49.101 0.3 . 1 . . . . . 11 ALA CA . 27947 1 44 . 1 1 11 11 ALA CB C 13 23.805 0.3 . 1 . . . . . 11 ALA CB . 27947 1 45 . 1 1 11 11 ALA N N 15 134.078 0.3 . 1 . . . . . 11 ALA N . 27947 1 46 . 1 1 12 12 LYS H H 1 8.643 0.020 . 1 . . . . . 12 LYS H . 27947 1 47 . 1 1 12 12 LYS C C 13 176.876 0.3 . 1 . . . . . 12 LYS C . 27947 1 48 . 1 1 12 12 LYS CA C 13 58.262 0.3 . 1 . . . . . 12 LYS CA . 27947 1 49 . 1 1 12 12 LYS CB C 13 32.430 0.3 . 1 . . . . . 12 LYS CB . 27947 1 50 . 1 1 12 12 LYS N N 15 120.421 0.3 . 1 . . . . . 12 LYS N . 27947 1 51 . 1 1 13 13 GLY H H 1 8.485 0.020 . 1 . . . . . 13 GLY H . 27947 1 52 . 1 1 13 13 GLY C C 13 175.510 0.3 . 1 . . . . . 13 GLY C . 27947 1 53 . 1 1 13 13 GLY CA C 13 44.976 0.3 . 1 . . . . . 13 GLY CA . 27947 1 54 . 1 1 13 13 GLY N N 15 108.194 0.3 . 1 . . . . . 13 GLY N . 27947 1 55 . 1 1 14 14 ALA H H 1 8.178 0.020 . 1 . . . . . 14 ALA H . 27947 1 56 . 1 1 14 14 ALA C C 13 176.679 0.3 . 1 . . . . . 14 ALA C . 27947 1 57 . 1 1 14 14 ALA CA C 13 52.254 0.3 . 1 . . . . . 14 ALA CA . 27947 1 58 . 1 1 14 14 ALA CB C 13 20.333 0.3 . 1 . . . . . 14 ALA CB . 27947 1 59 . 1 1 14 14 ALA N N 15 123.760 0.3 . 1 . . . . . 14 ALA N . 27947 1 60 . 1 1 15 15 GLU H H 1 7.536 0.020 . 1 . . . . . 15 GLU H . 27947 1 61 . 1 1 15 15 GLU C C 13 179.324 0.3 . 1 . . . . . 15 GLU C . 27947 1 62 . 1 1 15 15 GLU CA C 13 56.912 0.3 . 1 . . . . . 15 GLU CA . 27947 1 63 . 1 1 15 15 GLU CB C 13 29.784 0.3 . 1 . . . . . 15 GLU CB . 27947 1 64 . 1 1 15 15 GLU N N 15 125.670 0.3 . 1 . . . . . 15 GLU N . 27947 1 65 . 1 1 16 16 GLU C C 13 180.902 0.3 . 1 . . . . . 16 GLU C . 27947 1 66 . 1 1 16 16 GLU CA C 13 59.289 0.3 . 1 . . . . . 16 GLU CA . 27947 1 67 . 1 1 16 16 GLU CB C 13 27.100 0.3 . 1 . . . . . 16 GLU CB . 27947 1 68 . 1 1 17 17 MET H H 1 9.721 0.020 . 1 . . . . . 17 MET H . 27947 1 69 . 1 1 17 17 MET C C 13 177.682 0.3 . 1 . . . . . 17 MET C . 27947 1 70 . 1 1 17 17 MET CA C 13 61.377 0.3 . 1 . . . . . 17 MET CA . 27947 1 71 . 1 1 17 17 MET CB C 13 33.826 0.3 . 1 . . . . . 17 MET CB . 27947 1 72 . 1 1 17 17 MET N N 15 123.146 0.3 . 1 . . . . . 17 MET N . 27947 1 73 . 1 1 18 18 GLU H H 1 7.131 0.020 . 1 . . . . . 18 GLU H . 27947 1 74 . 1 1 18 18 GLU C C 13 173.500 0.3 . 1 . . . . . 18 GLU C . 27947 1 75 . 1 1 18 18 GLU CA C 13 56.367 0.3 . 1 . . . . . 18 GLU CA . 27947 1 76 . 1 1 18 18 GLU CB C 13 28.077 0.3 . 1 . . . . . 18 GLU CB . 27947 1 77 . 1 1 18 18 GLU N N 15 114.805 0.3 . 1 . . . . . 18 GLU N . 27947 1 78 . 1 1 19 19 THR H H 1 7.189 0.020 . 1 . . . . . 19 THR H . 27947 1 79 . 1 1 19 19 THR C C 13 175.304 0.3 . 1 . . . . . 19 THR C . 27947 1 80 . 1 1 19 19 THR CA C 13 65.669 0.3 . 1 . . . . . 19 THR CA . 27947 1 81 . 1 1 19 19 THR CB C 13 68.624 0.3 . 1 . . . . . 19 THR CB . 27947 1 82 . 1 1 19 19 THR N N 15 111.849 0.3 . 1 . . . . . 19 THR N . 27947 1 83 . 1 1 20 20 VAL H H 1 8.165 0.020 . 1 . . . . . 20 VAL H . 27947 1 84 . 1 1 20 20 VAL C C 13 176.342 0.3 . 1 . . . . . 20 VAL C . 27947 1 85 . 1 1 20 20 VAL CA C 13 67.286 0.3 . 1 . . . . . 20 VAL CA . 27947 1 86 . 1 1 20 20 VAL CB C 13 32.226 0.3 . 1 . . . . . 20 VAL CB . 27947 1 87 . 1 1 20 20 VAL N N 15 116.578 0.3 . 1 . . . . . 20 VAL N . 27947 1 88 . 1 1 21 21 ILE H H 1 8.142 0.020 . 1 . . . . . 21 ILE H . 27947 1 89 . 1 1 21 21 ILE C C 13 174.524 0.3 . 1 . . . . . 21 ILE C . 27947 1 90 . 1 1 21 21 ILE CA C 13 66.906 0.3 . 1 . . . . . 21 ILE CA . 27947 1 91 . 1 1 21 21 ILE CB C 13 35.334 0.3 . 1 . . . . . 21 ILE CB . 27947 1 92 . 1 1 21 21 ILE N N 15 116.614 0.3 . 1 . . . . . 21 ILE N . 27947 1 93 . 1 1 22 22 PRO C C 13 177.506 0.3 . 1 . . . . . 22 PRO C . 27947 1 94 . 1 1 22 22 PRO CA C 13 66.084 0.3 . 1 . . . . . 22 PRO CA . 27947 1 95 . 1 1 22 22 PRO CB C 13 30.301 0.3 . 1 . . . . . 22 PRO CB . 27947 1 96 . 1 1 23 23 VAL H H 1 7.048 0.020 . 1 . . . . . 23 VAL H . 27947 1 97 . 1 1 23 23 VAL C C 13 175.712 0.3 . 1 . . . . . 23 VAL C . 27947 1 98 . 1 1 23 23 VAL CA C 13 68.054 0.3 . 1 . . . . . 23 VAL CA . 27947 1 99 . 1 1 23 23 VAL CB C 13 31.982 0.3 . 1 . . . . . 23 VAL CB . 27947 1 100 . 1 1 23 23 VAL N N 15 115.100 0.3 . 1 . . . . . 23 VAL N . 27947 1 101 . 1 1 24 24 ASP H H 1 8.271 0.020 . 1 . . . . . 24 ASP H . 27947 1 102 . 1 1 24 24 ASP C C 13 176.302 0.3 . 1 . . . . . 24 ASP C . 27947 1 103 . 1 1 24 24 ASP CA C 13 56.693 0.3 . 1 . . . . . 24 ASP CA . 27947 1 104 . 1 1 24 24 ASP CB C 13 38.925 0.3 . 1 . . . . . 24 ASP CB . 27947 1 105 . 1 1 24 24 ASP N N 15 116.922 0.3 . 1 . . . . . 24 ASP N . 27947 1 106 . 1 1 25 25 VAL H H 1 8.477 0.020 . 1 . . . . . 25 VAL H . 27947 1 107 . 1 1 25 25 VAL C C 13 177.062 0.3 . 1 . . . . . 25 VAL C . 27947 1 108 . 1 1 25 25 VAL CA C 13 68.017 0.3 . 1 . . . . . 25 VAL CA . 27947 1 109 . 1 1 25 25 VAL CB C 13 31.412 0.3 . 1 . . . . . 25 VAL CB . 27947 1 110 . 1 1 25 25 VAL N N 15 115.316 0.3 . 1 . . . . . 25 VAL N . 27947 1 111 . 1 1 26 26 MET H H 1 8.331 0.020 . 1 . . . . . 26 MET H . 27947 1 112 . 1 1 26 26 MET C C 13 178.398 0.3 . 1 . . . . . 26 MET C . 27947 1 113 . 1 1 26 26 MET CA C 13 61.199 0.3 . 1 . . . . . 26 MET CA . 27947 1 114 . 1 1 26 26 MET CB C 13 34.152 0.3 . 1 . . . . . 26 MET CB . 27947 1 115 . 1 1 26 26 MET N N 15 114.150 0.3 . 1 . . . . . 26 MET N . 27947 1 116 . 1 1 27 27 ARG H H 1 8.279 0.020 . 1 . . . . . 27 ARG H . 27947 1 117 . 1 1 27 27 ARG C C 13 182.152 0.3 . 1 . . . . . 27 ARG C . 27947 1 118 . 1 1 27 27 ARG CA C 13 61.064 0.3 . 1 . . . . . 27 ARG CA . 27947 1 119 . 1 1 27 27 ARG CB C 13 29.595 0.3 . 1 . . . . . 27 ARG CB . 27947 1 120 . 1 1 27 27 ARG N N 15 119.981 0.3 . 1 . . . . . 27 ARG N . 27947 1 121 . 1 1 28 28 ARG H H 1 8.879 0.020 . 1 . . . . . 28 ARG H . 27947 1 122 . 1 1 28 28 ARG C C 13 177.657 0.3 . 1 . . . . . 28 ARG C . 27947 1 123 . 1 1 28 28 ARG CA C 13 59.599 0.3 . 1 . . . . . 28 ARG CA . 27947 1 124 . 1 1 28 28 ARG CB C 13 30.002 0.3 . 1 . . . . . 28 ARG CB . 27947 1 125 . 1 1 28 28 ARG N N 15 122.422 0.3 . 1 . . . . . 28 ARG N . 27947 1 126 . 1 1 29 29 ALA H H 1 7.421 0.020 . 1 . . . . . 29 ALA H . 27947 1 127 . 1 1 29 29 ALA C C 13 176.332 0.3 . 1 . . . . . 29 ALA C . 27947 1 128 . 1 1 29 29 ALA CA C 13 51.696 0.3 . 1 . . . . . 29 ALA CA . 27947 1 129 . 1 1 29 29 ALA CB C 13 21.079 0.3 . 1 . . . . . 29 ALA CB . 27947 1 130 . 1 1 29 29 ALA N N 15 118.847 0.3 . 1 . . . . . 29 ALA N . 27947 1 131 . 1 1 30 30 GLY H H 1 7.818 0.020 . 1 . . . . . 30 GLY H . 27947 1 132 . 1 1 30 30 GLY C C 13 174.896 0.3 . 1 . . . . . 30 GLY C . 27947 1 133 . 1 1 30 30 GLY CA C 13 45.354 0.3 . 1 . . . . . 30 GLY CA . 27947 1 134 . 1 1 30 30 GLY N N 15 105.535 0.3 . 1 . . . . . 30 GLY N . 27947 1 135 . 1 1 31 31 ILE H H 1 7.645 0.020 . 1 . . . . . 31 ILE H . 27947 1 136 . 1 1 31 31 ILE C C 13 175.762 0.3 . 1 . . . . . 31 ILE C . 27947 1 137 . 1 1 31 31 ILE CA C 13 61.261 0.3 . 1 . . . . . 31 ILE CA . 27947 1 138 . 1 1 31 31 ILE CB C 13 38.383 0.3 . 1 . . . . . 31 ILE CB . 27947 1 139 . 1 1 31 31 ILE N N 15 122.962 0.3 . 1 . . . . . 31 ILE N . 27947 1 140 . 1 1 32 32 LYS H H 1 8.575 0.020 . 1 . . . . . 32 LYS H . 27947 1 141 . 1 1 32 32 LYS C C 13 175.722 0.3 . 1 . . . . . 32 LYS C . 27947 1 142 . 1 1 32 32 LYS CA C 13 55.604 0.3 . 1 . . . . . 32 LYS CA . 27947 1 143 . 1 1 32 32 LYS CB C 13 31.846 0.3 . 1 . . . . . 32 LYS CB . 27947 1 144 . 1 1 32 32 LYS N N 15 128.633 0.3 . 1 . . . . . 32 LYS N . 27947 1 145 . 1 1 33 33 VAL H H 1 9.445 0.020 . 1 . . . . . 33 VAL H . 27947 1 146 . 1 1 33 33 VAL C C 13 175.561 0.3 . 1 . . . . . 33 VAL C . 27947 1 147 . 1 1 33 33 VAL CA C 13 60.820 0.3 . 1 . . . . . 33 VAL CA . 27947 1 148 . 1 1 33 33 VAL CB C 13 33.392 0.3 . 1 . . . . . 33 VAL CB . 27947 1 149 . 1 1 33 33 VAL N N 15 130.945 0.3 . 1 . . . . . 33 VAL N . 27947 1 150 . 1 1 34 34 THR H H 1 9.077 0.020 . 1 . . . . . 34 THR H . 27947 1 151 . 1 1 34 34 THR C C 13 172.759 0.3 . 1 . . . . . 34 THR C . 27947 1 152 . 1 1 34 34 THR CA C 13 61.849 0.3 . 1 . . . . . 34 THR CA . 27947 1 153 . 1 1 34 34 THR CB C 13 70.399 0.3 . 1 . . . . . 34 THR CB . 27947 1 154 . 1 1 34 34 THR N N 15 126.085 0.3 . 1 . . . . . 34 THR N . 27947 1 155 . 1 1 35 35 VAL H H 1 10.088 0.020 . 1 . . . . . 35 VAL H . 27947 1 156 . 1 1 35 35 VAL C C 13 174.367 0.3 . 1 . . . . . 35 VAL C . 27947 1 157 . 1 1 35 35 VAL CA C 13 62.203 0.3 . 1 . . . . . 35 VAL CA . 27947 1 158 . 1 1 35 35 VAL CB C 13 30.545 0.3 . 1 . . . . . 35 VAL CB . 27947 1 159 . 1 1 35 35 VAL N N 15 131.107 0.3 . 1 . . . . . 35 VAL N . 27947 1 160 . 1 1 36 36 ALA H H 1 9.163 0.020 . 1 . . . . . 36 ALA H . 27947 1 161 . 1 1 36 36 ALA C C 13 176.473 0.3 . 1 . . . . . 36 ALA C . 27947 1 162 . 1 1 36 36 ALA CA C 13 48.894 0.3 . 1 . . . . . 36 ALA CA . 27947 1 163 . 1 1 36 36 ALA CB C 13 22.300 0.3 . 1 . . . . . 36 ALA CB . 27947 1 164 . 1 1 36 36 ALA N N 15 132.195 0.3 . 1 . . . . . 36 ALA N . 27947 1 165 . 1 1 37 37 GLY H H 1 9.078 0.020 . 1 . . . . . 37 GLY H . 27947 1 166 . 1 1 37 37 GLY C C 13 174.624 0.3 . 1 . . . . . 37 GLY C . 27947 1 167 . 1 1 37 37 GLY CA C 13 44.357 0.3 . 1 . . . . . 37 GLY CA . 27947 1 168 . 1 1 37 37 GLY N N 15 110.082 0.3 . 1 . . . . . 37 GLY N . 27947 1 169 . 1 1 38 38 LEU H H 1 8.387 0.020 . 1 . . . . . 38 LEU H . 27947 1 170 . 1 1 38 38 LEU C C 13 177.193 0.3 . 1 . . . . . 38 LEU C . 27947 1 171 . 1 1 38 38 LEU CA C 13 58.639 0.3 . 1 . . . . . 38 LEU CA . 27947 1 172 . 1 1 38 38 LEU CB C 13 43.237 0.3 . 1 . . . . . 38 LEU CB . 27947 1 173 . 1 1 38 38 LEU N N 15 129.844 0.3 . 1 . . . . . 38 LEU N . 27947 1 174 . 1 1 39 39 ALA H H 1 8.694 0.020 . 1 . . . . . 39 ALA H . 27947 1 175 . 1 1 39 39 ALA C C 13 176.579 0.3 . 1 . . . . . 39 ALA C . 27947 1 176 . 1 1 39 39 ALA CA C 13 51.473 0.3 . 1 . . . . . 39 ALA CA . 27947 1 177 . 1 1 39 39 ALA CB C 13 19.127 0.3 . 1 . . . . . 39 ALA CB . 27947 1 178 . 1 1 39 39 ALA N N 15 118.181 0.3 . 1 . . . . . 39 ALA N . 27947 1 179 . 1 1 40 40 GLY H H 1 7.348 0.020 . 1 . . . . . 40 GLY H . 27947 1 180 . 1 1 40 40 GLY C C 13 173.051 0.3 . 1 . . . . . 40 GLY C . 27947 1 181 . 1 1 40 40 GLY CA C 13 44.840 0.3 . 1 . . . . . 40 GLY CA . 27947 1 182 . 1 1 40 40 GLY N N 15 105.424 0.3 . 1 . . . . . 40 GLY N . 27947 1 183 . 1 1 41 41 LYS H H 1 8.755 0.020 . 1 . . . . . 41 LYS H . 27947 1 184 . 1 1 41 41 LYS C C 13 175.052 0.3 . 1 . . . . . 41 LYS C . 27947 1 185 . 1 1 41 41 LYS CA C 13 55.738 0.3 . 1 . . . . . 41 LYS CA . 27947 1 186 . 1 1 41 41 LYS CB C 13 33.148 0.3 . 1 . . . . . 41 LYS CB . 27947 1 187 . 1 1 41 41 LYS N N 15 120.266 0.3 . 1 . . . . . 41 LYS N . 27947 1 188 . 1 1 42 42 ASP H H 1 7.723 0.020 . 1 . . . . . 42 ASP H . 27947 1 189 . 1 1 42 42 ASP C C 13 172.924 0.3 . 1 . . . . . 42 ASP C . 27947 1 190 . 1 1 42 42 ASP CA C 13 53.618 0.3 . 1 . . . . . 42 ASP CA . 27947 1 191 . 1 1 42 42 ASP CB C 13 39.034 0.3 . 1 . . . . . 42 ASP CB . 27947 1 192 . 1 1 42 42 ASP N N 15 119.327 0.3 . 1 . . . . . 42 ASP N . 27947 1 193 . 1 1 43 43 PRO C C 13 175.954 0.3 . 1 . . . . . 43 PRO C . 27947 1 194 . 1 1 43 43 PRO CA C 13 63.734 0.3 . 1 . . . . . 43 PRO CA . 27947 1 195 . 1 1 43 43 PRO CB C 13 32.633 0.3 . 1 . . . . . 43 PRO CB . 27947 1 196 . 1 1 44 44 VAL H H 1 8.802 0.020 . 1 . . . . . 44 VAL H . 27947 1 197 . 1 1 44 44 VAL C C 13 173.933 0.3 . 1 . . . . . 44 VAL C . 27947 1 198 . 1 1 44 44 VAL CA C 13 62.128 0.3 . 1 . . . . . 44 VAL CA . 27947 1 199 . 1 1 44 44 VAL CB C 13 34.396 0.3 . 1 . . . . . 44 VAL CB . 27947 1 200 . 1 1 44 44 VAL N N 15 124.644 0.3 . 1 . . . . . 44 VAL N . 27947 1 201 . 1 1 45 45 GLN H H 1 8.718 0.020 . 1 . . . . . 45 GLN H . 27947 1 202 . 1 1 45 45 GLN C C 13 175.778 0.3 . 1 . . . . . 45 GLN C . 27947 1 203 . 1 1 45 45 GLN CA C 13 56.125 0.3 . 1 . . . . . 45 GLN CA . 27947 1 204 . 1 1 45 45 GLN CB C 13 28.782 0.3 . 1 . . . . . 45 GLN CB . 27947 1 205 . 1 1 45 45 GLN N N 15 127.780 0.3 . 1 . . . . . 45 GLN N . 27947 1 206 . 1 1 46 46 CYS H H 1 8.791 0.020 . 1 . . . . . 46 CYS H . 27947 1 207 . 1 1 46 46 CYS C C 13 174.704 0.3 . 1 . . . . . 46 CYS C . 27947 1 208 . 1 1 46 46 CYS CA C 13 61.704 0.3 . 1 . . . . . 46 CYS CA . 27947 1 209 . 1 1 46 46 CYS CB C 13 28.009 0.3 . 1 . . . . . 46 CYS CB . 27947 1 210 . 1 1 46 46 CYS N N 15 126.840 0.3 . 1 . . . . . 46 CYS N . 27947 1 211 . 1 1 47 47 SER H H 1 9.078 0.020 . 1 . . . . . 47 SER H . 27947 1 212 . 1 1 47 47 SER C C 13 174.805 0.3 . 1 . . . . . 47 SER C . 27947 1 213 . 1 1 47 47 SER CA C 13 62.262 0.3 . 1 . . . . . 47 SER CA . 27947 1 214 . 1 1 47 47 SER CB C 13 63.324 0.3 . 1 . . . . . 47 SER CB . 27947 1 215 . 1 1 47 47 SER N N 15 118.669 0.3 . 1 . . . . . 47 SER N . 27947 1 216 . 1 1 48 48 ARG H H 1 10.656 0.020 . 1 . . . . . 48 ARG H . 27947 1 217 . 1 1 48 48 ARG C C 13 174.190 0.3 . 1 . . . . . 48 ARG C . 27947 1 218 . 1 1 48 48 ARG CA C 13 55.493 0.3 . 1 . . . . . 48 ARG CA . 27947 1 219 . 1 1 48 48 ARG CB C 13 27.751 0.3 . 1 . . . . . 48 ARG CB . 27947 1 220 . 1 1 48 48 ARG N N 15 129.999 0.3 . 1 . . . . . 48 ARG N . 27947 1 221 . 1 1 49 49 ASP H H 1 7.690 0.020 . 1 . . . . . 49 ASP H . 27947 1 222 . 1 1 49 49 ASP C C 13 176.256 0.3 . 1 . . . . . 49 ASP C . 27947 1 223 . 1 1 49 49 ASP CA C 13 56.670 0.3 . 1 . . . . . 49 ASP CA . 27947 1 224 . 1 1 49 49 ASP CB C 13 38.491 0.3 . 1 . . . . . 49 ASP CB . 27947 1 225 . 1 1 49 49 ASP N N 15 108.940 0.3 . 1 . . . . . 49 ASP N . 27947 1 226 . 1 1 50 50 VAL H H 1 7.775 0.020 . 1 . . . . . 50 VAL H . 27947 1 227 . 1 1 50 50 VAL C C 13 174.286 0.3 . 1 . . . . . 50 VAL C . 27947 1 228 . 1 1 50 50 VAL CA C 13 64.295 0.3 . 1 . . . . . 50 VAL CA . 27947 1 229 . 1 1 50 50 VAL CB C 13 30.789 0.3 . 1 . . . . . 50 VAL CB . 27947 1 230 . 1 1 50 50 VAL N N 15 122.052 0.3 . 1 . . . . . 50 VAL N . 27947 1 231 . 1 1 51 51 VAL H H 1 9.189 0.020 . 1 . . . . . 51 VAL H . 27947 1 232 . 1 1 51 51 VAL C C 13 175.384 0.3 . 1 . . . . . 51 VAL C . 27947 1 233 . 1 1 51 51 VAL CA C 13 61.431 0.3 . 1 . . . . . 51 VAL CA . 27947 1 234 . 1 1 51 51 VAL CB C 13 33.040 0.3 . 1 . . . . . 51 VAL CB . 27947 1 235 . 1 1 51 51 VAL N N 15 131.365 0.3 . 1 . . . . . 51 VAL N . 27947 1 236 . 1 1 52 52 ILE H H 1 8.241 0.020 . 1 . . . . . 52 ILE H . 27947 1 237 . 1 1 52 52 ILE C C 13 176.140 0.3 . 1 . . . . . 52 ILE C . 27947 1 238 . 1 1 52 52 ILE CA C 13 58.719 0.3 . 1 . . . . . 52 ILE CA . 27947 1 239 . 1 1 52 52 ILE CB C 13 41.854 0.3 . 1 . . . . . 52 ILE CB . 27947 1 240 . 1 1 52 52 ILE N N 15 126.575 0.3 . 1 . . . . . 52 ILE N . 27947 1 241 . 1 1 53 53 CYS H H 1 8.525 0.020 . 1 . . . . . 53 CYS H . 27947 1 242 . 1 1 53 53 CYS C C 13 173.004 0.3 . 1 . . . . . 53 CYS C . 27947 1 243 . 1 1 53 53 CYS CA C 13 56.847 0.3 . 1 . . . . . 53 CYS CA . 27947 1 244 . 1 1 53 53 CYS CB C 13 27.614 0.3 . 1 . . . . . 53 CYS CB . 27947 1 245 . 1 1 53 53 CYS N N 15 126.233 0.3 . 1 . . . . . 53 CYS N . 27947 1 246 . 1 1 54 54 PRO C C 13 174.770 0.3 . 1 . . . . . 54 PRO C . 27947 1 247 . 1 1 54 54 PRO CA C 13 62.644 0.3 . 1 . . . . . 54 PRO CA . 27947 1 248 . 1 1 54 54 PRO CB C 13 32.850 0.3 . 1 . . . . . 54 PRO CB . 27947 1 249 . 1 1 55 55 ASP H H 1 8.933 0.020 . 1 . . . . . 55 ASP H . 27947 1 250 . 1 1 55 55 ASP C C 13 176.281 0.3 . 1 . . . . . 55 ASP C . 27947 1 251 . 1 1 55 55 ASP CA C 13 56.903 0.3 . 1 . . . . . 55 ASP CA . 27947 1 252 . 1 1 55 55 ASP CB C 13 42.858 0.3 . 1 . . . . . 55 ASP CB . 27947 1 253 . 1 1 55 55 ASP N N 15 119.254 0.3 . 1 . . . . . 55 ASP N . 27947 1 254 . 1 1 56 56 ALA H H 1 7.730 0.020 . 1 . . . . . 56 ALA H . 27947 1 255 . 1 1 56 56 ALA C C 13 176.523 0.3 . 1 . . . . . 56 ALA C . 27947 1 256 . 1 1 56 56 ALA CA C 13 50.605 0.3 . 1 . . . . . 56 ALA CA . 27947 1 257 . 1 1 56 56 ALA CB C 13 23.385 0.3 . 1 . . . . . 56 ALA CB . 27947 1 258 . 1 1 56 56 ALA N N 15 116.378 0.3 . 1 . . . . . 56 ALA N . 27947 1 259 . 1 1 57 57 SER H H 1 9.359 0.020 . 1 . . . . . 57 SER H . 27947 1 260 . 1 1 57 57 SER C C 13 174.815 0.3 . 1 . . . . . 57 SER C . 27947 1 261 . 1 1 57 57 SER CA C 13 57.101 0.3 . 1 . . . . . 57 SER CA . 27947 1 262 . 1 1 57 57 SER CB C 13 64.426 0.3 . 1 . . . . . 57 SER CB . 27947 1 263 . 1 1 57 57 SER N N 15 116.237 0.3 . 1 . . . . . 57 SER N . 27947 1 264 . 1 1 58 58 LEU H H 1 8.634 0.020 . 1 . . . . . 58 LEU H . 27947 1 265 . 1 1 58 58 LEU C C 13 177.239 0.3 . 1 . . . . . 58 LEU C . 27947 1 266 . 1 1 58 58 LEU CA C 13 58.260 0.3 . 1 . . . . . 58 LEU CA . 27947 1 267 . 1 1 58 58 LEU CB C 13 41.529 0.3 . 1 . . . . . 58 LEU CB . 27947 1 268 . 1 1 58 58 LEU N N 15 124.265 0.3 . 1 . . . . . 58 LEU N . 27947 1 269 . 1 1 59 59 GLU H H 1 8.276 0.020 . 1 . . . . . 59 GLU H . 27947 1 270 . 1 1 59 59 GLU C C 13 178.146 0.3 . 1 . . . . . 59 GLU C . 27947 1 271 . 1 1 59 59 GLU CA C 13 59.669 0.3 . 1 . . . . . 59 GLU CA . 27947 1 272 . 1 1 59 59 GLU CB C 13 29.378 0.3 . 1 . . . . . 59 GLU CB . 27947 1 273 . 1 1 59 59 GLU N N 15 117.820 0.3 . 1 . . . . . 59 GLU N . 27947 1 274 . 1 1 60 60 ASP H H 1 7.538 0.020 . 1 . . . . . 60 ASP H . 27947 1 275 . 1 1 60 60 ASP C C 13 179.249 0.3 . 1 . . . . . 60 ASP C . 27947 1 276 . 1 1 60 60 ASP CA C 13 56.791 0.3 . 1 . . . . . 60 ASP CA . 27947 1 277 . 1 1 60 60 ASP CB C 13 40.146 0.3 . 1 . . . . . 60 ASP CB . 27947 1 278 . 1 1 60 60 ASP N N 15 117.937 0.3 . 1 . . . . . 60 ASP N . 27947 1 279 . 1 1 61 61 ALA H H 1 8.619 0.020 . 1 . . . . . 61 ALA H . 27947 1 280 . 1 1 61 61 ALA C C 13 182.333 0.3 . 1 . . . . . 61 ALA C . 27947 1 281 . 1 1 61 61 ALA CA C 13 54.523 0.3 . 1 . . . . . 61 ALA CA . 27947 1 282 . 1 1 61 61 ALA CB C 13 18.828 0.3 . 1 . . . . . 61 ALA CB . 27947 1 283 . 1 1 61 61 ALA N N 15 122.186 0.3 . 1 . . . . . 61 ALA N . 27947 1 284 . 1 1 62 62 LYS H H 1 8.818 0.020 . 1 . . . . . 62 LYS H . 27947 1 285 . 1 1 62 62 LYS C C 13 177.652 0.3 . 1 . . . . . 62 LYS C . 27947 1 286 . 1 1 62 62 LYS CA C 13 59.484 0.3 . 1 . . . . . 62 LYS CA . 27947 1 287 . 1 1 62 62 LYS CB C 13 32.145 0.3 . 1 . . . . . 62 LYS CB . 27947 1 288 . 1 1 62 62 LYS N N 15 120.605 0.3 . 1 . . . . . 62 LYS N . 27947 1 289 . 1 1 63 63 LYS H H 1 7.209 0.020 . 1 . . . . . 63 LYS H . 27947 1 290 . 1 1 63 63 LYS C C 13 176.947 0.3 . 1 . . . . . 63 LYS C . 27947 1 291 . 1 1 63 63 LYS CA C 13 57.672 0.3 . 1 . . . . . 63 LYS CA . 27947 1 292 . 1 1 63 63 LYS CB C 13 32.687 0.3 . 1 . . . . . 63 LYS CB . 27947 1 293 . 1 1 63 63 LYS N N 15 117.251 0.3 . 1 . . . . . 63 LYS N . 27947 1 294 . 1 1 64 64 GLU H H 1 7.166 0.020 . 1 . . . . . 64 GLU H . 27947 1 295 . 1 1 64 64 GLU C C 13 175.747 0.3 . 1 . . . . . 64 GLU C . 27947 1 296 . 1 1 64 64 GLU CA C 13 55.062 0.3 . 1 . . . . . 64 GLU CA . 27947 1 297 . 1 1 64 64 GLU CB C 13 29.921 0.3 . 1 . . . . . 64 GLU CB . 27947 1 298 . 1 1 64 64 GLU N N 15 116.567 0.3 . 1 . . . . . 64 GLU N . 27947 1 299 . 1 1 65 65 GLY H H 1 7.228 0.020 . 1 . . . . . 65 GLY H . 27947 1 300 . 1 1 65 65 GLY C C 13 171.524 0.3 . 1 . . . . . 65 GLY C . 27947 1 301 . 1 1 65 65 GLY CA C 13 44.326 0.3 . 1 . . . . . 65 GLY CA . 27947 1 302 . 1 1 65 65 GLY N N 15 106.192 0.3 . 1 . . . . . 65 GLY N . 27947 1 303 . 1 1 66 66 PRO C C 13 175.148 0.3 . 1 . . . . . 66 PRO C . 27947 1 304 . 1 1 66 66 PRO CA C 13 62.164 0.3 . 1 . . . . . 66 PRO CA . 27947 1 305 . 1 1 66 66 PRO CB C 13 35.020 0.3 . 1 . . . . . 66 PRO CB . 27947 1 306 . 1 1 67 67 TYR H H 1 9.367 0.020 . 1 . . . . . 67 TYR H . 27947 1 307 . 1 1 67 67 TYR C C 13 175.425 0.3 . 1 . . . . . 67 TYR C . 27947 1 308 . 1 1 67 67 TYR CA C 13 57.926 0.3 . 1 . . . . . 67 TYR CA . 27947 1 309 . 1 1 67 67 TYR CB C 13 40.498 0.3 . 1 . . . . . 67 TYR CB . 27947 1 310 . 1 1 67 67 TYR N N 15 118.293 0.3 . 1 . . . . . 67 TYR N . 27947 1 311 . 1 1 68 68 ASP H H 1 8.723 0.020 . 1 . . . . . 68 ASP H . 27947 1 312 . 1 1 68 68 ASP C C 13 175.692 0.3 . 1 . . . . . 68 ASP C . 27947 1 313 . 1 1 68 68 ASP CA C 13 57.247 0.3 . 1 . . . . . 68 ASP CA . 27947 1 314 . 1 1 68 68 ASP CB C 13 42.824 0.3 . 1 . . . . . 68 ASP CB . 27947 1 315 . 1 1 68 68 ASP N N 15 122.444 0.3 . 1 . . . . . 68 ASP N . 27947 1 316 . 1 1 69 69 VAL H H 1 7.641 0.020 . 1 . . . . . 69 VAL H . 27947 1 317 . 1 1 69 69 VAL C C 13 171.383 0.3 . 1 . . . . . 69 VAL C . 27947 1 318 . 1 1 69 69 VAL CA C 13 59.252 0.3 . 1 . . . . . 69 VAL CA . 27947 1 319 . 1 1 69 69 VAL CB C 13 33.989 0.3 . 1 . . . . . 69 VAL CB . 27947 1 320 . 1 1 69 69 VAL N N 15 111.586 0.3 . 1 . . . . . 69 VAL N . 27947 1 321 . 1 1 70 70 VAL H H 1 7.519 0.020 . 1 . . . . . 70 VAL H . 27947 1 322 . 1 1 70 70 VAL C C 13 173.550 0.3 . 1 . . . . . 70 VAL C . 27947 1 323 . 1 1 70 70 VAL CA C 13 61.149 0.3 . 1 . . . . . 70 VAL CA . 27947 1 324 . 1 1 70 70 VAL CB C 13 34.260 0.3 . 1 . . . . . 70 VAL CB . 27947 1 325 . 1 1 70 70 VAL N N 15 127.818 0.3 . 1 . . . . . 70 VAL N . 27947 1 326 . 1 1 71 71 VAL H H 1 9.426 0.020 . 1 . . . . . 71 VAL H . 27947 1 327 . 1 1 71 71 VAL C C 13 174.236 0.3 . 1 . . . . . 71 VAL C . 27947 1 328 . 1 1 71 71 VAL CA C 13 60.901 0.3 . 1 . . . . . 71 VAL CA . 27947 1 329 . 1 1 71 71 VAL CB C 13 33.799 0.3 . 1 . . . . . 71 VAL CB . 27947 1 330 . 1 1 71 71 VAL N N 15 126.437 0.3 . 1 . . . . . 71 VAL N . 27947 1 331 . 1 1 72 72 LEU H H 1 9.357 0.020 . 1 . . . . . 72 LEU H . 27947 1 332 . 1 1 72 72 LEU C C 13 174.004 0.3 . 1 . . . . . 72 LEU C . 27947 1 333 . 1 1 72 72 LEU CA C 13 50.611 0.3 . 1 . . . . . 72 LEU CA . 27947 1 334 . 1 1 72 72 LEU CB C 13 40.674 0.3 . 1 . . . . . 72 LEU CB . 27947 1 335 . 1 1 72 72 LEU N N 15 126.395 0.3 . 1 . . . . . 72 LEU N . 27947 1 336 . 1 1 73 73 PRO C C 13 174.251 0.3 . 1 . . . . . 73 PRO C . 27947 1 337 . 1 1 73 73 PRO CA C 13 61.734 0.3 . 1 . . . . . 73 PRO CA . 27947 1 338 . 1 1 73 73 PRO CB C 13 33.067 0.3 . 1 . . . . . 73 PRO CB . 27947 1 339 . 1 1 74 74 GLY H H 1 6.616 0.020 . 1 . . . . . 74 GLY H . 27947 1 340 . 1 1 74 74 GLY C C 13 177.375 0.3 . 1 . . . . . 74 GLY C . 27947 1 341 . 1 1 74 74 GLY CA C 13 45.119 0.3 . 1 . . . . . 74 GLY CA . 27947 1 342 . 1 1 74 74 GLY N N 15 104.886 0.3 . 1 . . . . . 74 GLY N . 27947 1 343 . 1 1 75 75 GLY H H 1 8.761 0.020 . 1 . . . . . 75 GLY H . 27947 1 344 . 1 1 75 75 GLY C C 13 177.414 0.3 . 1 . . . . . 75 GLY C . 27947 1 345 . 1 1 75 75 GLY CA C 13 43.991 0.3 . 1 . . . . . 75 GLY CA . 27947 1 346 . 1 1 75 75 GLY N N 15 114.404 0.3 . 1 . . . . . 75 GLY N . 27947 1 347 . 1 1 77 77 LEU H H 1 9.025 0.020 . 1 . . . . . 77 LEU H . 27947 1 348 . 1 1 77 77 LEU C C 13 178.564 0.3 . 1 . . . . . 77 LEU C . 27947 1 349 . 1 1 77 77 LEU CA C 13 57.331 0.3 . 1 . . . . . 77 LEU CA . 27947 1 350 . 1 1 77 77 LEU CB C 13 40.932 0.3 . 1 . . . . . 77 LEU CB . 27947 1 351 . 1 1 77 77 LEU N N 15 121.041 0.3 . 1 . . . . . 77 LEU N . 27947 1 352 . 1 1 78 78 GLY H H 1 6.425 0.020 . 1 . . . . . 78 GLY H . 27947 1 353 . 1 1 78 78 GLY C C 13 175.374 0.3 . 1 . . . . . 78 GLY C . 27947 1 354 . 1 1 78 78 GLY CA C 13 48.157 0.3 . 1 . . . . . 78 GLY CA . 27947 1 355 . 1 1 78 78 GLY N N 15 105.664 0.3 . 1 . . . . . 78 GLY N . 27947 1 356 . 1 1 79 79 ALA H H 1 8.165 0.020 . 1 . . . . . 79 ALA H . 27947 1 357 . 1 1 79 79 ALA C C 13 180.197 0.3 . 1 . . . . . 79 ALA C . 27947 1 358 . 1 1 79 79 ALA CA C 13 55.409 0.3 . 1 . . . . . 79 ALA CA . 27947 1 359 . 1 1 79 79 ALA CB C 13 18.367 0.3 . 1 . . . . . 79 ALA CB . 27947 1 360 . 1 1 79 79 ALA N N 15 120.824 0.3 . 1 . . . . . 79 ALA N . 27947 1 361 . 1 1 80 80 GLN H H 1 7.861 0.020 . 1 . . . . . 80 GLN H . 27947 1 362 . 1 1 80 80 GLN C C 13 178.111 0.3 . 1 . . . . . 80 GLN C . 27947 1 363 . 1 1 80 80 GLN CA C 13 59.364 0.3 . 1 . . . . . 80 GLN CA . 27947 1 364 . 1 1 80 80 GLN CB C 13 28.077 0.3 . 1 . . . . . 80 GLN CB . 27947 1 365 . 1 1 80 80 GLN N N 15 122.066 0.3 . 1 . . . . . 80 GLN N . 27947 1 366 . 1 1 81 81 ASN H H 1 8.232 0.020 . 1 . . . . . 81 ASN H . 27947 1 367 . 1 1 81 81 ASN C C 13 179.305 0.3 . 1 . . . . . 81 ASN C . 27947 1 368 . 1 1 81 81 ASN CA C 13 56.454 0.3 . 1 . . . . . 81 ASN CA . 27947 1 369 . 1 1 81 81 ASN CB C 13 38.220 0.3 . 1 . . . . . 81 ASN CB . 27947 1 370 . 1 1 81 81 ASN N N 15 117.850 0.3 . 1 . . . . . 81 ASN N . 27947 1 371 . 1 1 82 82 LEU H H 1 8.534 0.020 . 1 . . . . . 82 LEU H . 27947 1 372 . 1 1 82 82 LEU C C 13 179.985 0.3 . 1 . . . . . 82 LEU C . 27947 1 373 . 1 1 82 82 LEU CA C 13 58.347 0.3 . 1 . . . . . 82 LEU CA . 27947 1 374 . 1 1 82 82 LEU CB C 13 42.939 0.3 . 1 . . . . . 82 LEU CB . 27947 1 375 . 1 1 82 82 LEU N N 15 118.802 0.3 . 1 . . . . . 82 LEU N . 27947 1 376 . 1 1 83 83 SER H H 1 8.231 0.020 . 1 . . . . . 83 SER H . 27947 1 377 . 1 1 83 83 SER C C 13 172.815 0.3 . 1 . . . . . 83 SER C . 27947 1 378 . 1 1 83 83 SER CA C 13 62.554 0.3 . 1 . . . . . 83 SER CA . 27947 1 379 . 1 1 83 83 SER CB C 13 63.226 0.3 . 1 . . . . . 83 SER CB . 27947 1 380 . 1 1 83 83 SER N N 15 116.242 0.3 . 1 . . . . . 83 SER N . 27947 1 381 . 1 1 84 84 GLU H H 1 7.293 0.020 . 1 . . . . . 84 GLU H . 27947 1 382 . 1 1 84 84 GLU C C 13 176.473 0.3 . 1 . . . . . 84 GLU C . 27947 1 383 . 1 1 84 84 GLU CA C 13 56.302 0.3 . 1 . . . . . 84 GLU CA . 27947 1 384 . 1 1 84 84 GLU CB C 13 30.653 0.3 . 1 . . . . . 84 GLU CB . 27947 1 385 . 1 1 84 84 GLU N N 15 117.269 0.3 . 1 . . . . . 84 GLU N . 27947 1 386 . 1 1 85 85 SER H H 1 6.873 0.020 . 1 . . . . . 85 SER H . 27947 1 387 . 1 1 85 85 SER C C 13 175.556 0.3 . 1 . . . . . 85 SER C . 27947 1 388 . 1 1 85 85 SER CA C 13 57.095 0.3 . 1 . . . . . 85 SER CA . 27947 1 389 . 1 1 85 85 SER CB C 13 63.219 0.3 . 1 . . . . . 85 SER CB . 27947 1 390 . 1 1 85 85 SER N N 15 111.713 0.3 . 1 . . . . . 85 SER N . 27947 1 391 . 1 1 86 86 ALA H H 1 9.062 0.020 . 1 . . . . . 86 ALA H . 27947 1 392 . 1 1 86 86 ALA C C 13 179.522 0.3 . 1 . . . . . 86 ALA C . 27947 1 393 . 1 1 86 86 ALA CA C 13 54.554 0.3 . 1 . . . . . 86 ALA CA . 27947 1 394 . 1 1 86 86 ALA CB C 13 18.116 0.3 . 1 . . . . . 86 ALA CB . 27947 1 395 . 1 1 86 86 ALA N N 15 134.058 0.3 . 1 . . . . . 86 ALA N . 27947 1 396 . 1 1 87 87 ALA H H 1 7.849 0.020 . 1 . . . . . 87 ALA H . 27947 1 397 . 1 1 87 87 ALA C C 13 180.358 0.3 . 1 . . . . . 87 ALA C . 27947 1 398 . 1 1 87 87 ALA CA C 13 54.584 0.3 . 1 . . . . . 87 ALA CA . 27947 1 399 . 1 1 87 87 ALA CB C 13 18.523 0.3 . 1 . . . . . 87 ALA CB . 27947 1 400 . 1 1 87 87 ALA N N 15 121.454 0.3 . 1 . . . . . 87 ALA N . 27947 1 401 . 1 1 88 88 VAL H H 1 7.505 0.020 . 1 . . . . . 88 VAL H . 27947 1 402 . 1 1 88 88 VAL C C 13 176.569 0.3 . 1 . . . . . 88 VAL C . 27947 1 403 . 1 1 88 88 VAL CA C 13 66.381 0.3 . 1 . . . . . 88 VAL CA . 27947 1 404 . 1 1 88 88 VAL CB C 13 31.107 0.3 . 1 . . . . . 88 VAL CB . 27947 1 405 . 1 1 88 88 VAL N N 15 118.413 0.3 . 1 . . . . . 88 VAL N . 27947 1 406 . 1 1 89 89 LYS H H 1 7.014 0.020 . 1 . . . . . 89 LYS H . 27947 1 407 . 1 1 89 89 LYS C C 13 177.249 0.3 . 1 . . . . . 89 LYS C . 27947 1 408 . 1 1 89 89 LYS CA C 13 60.926 0.3 . 1 . . . . . 89 LYS CA . 27947 1 409 . 1 1 89 89 LYS CB C 13 31.324 0.3 . 1 . . . . . 89 LYS CB . 27947 1 410 . 1 1 89 89 LYS N N 15 120.530 0.3 . 1 . . . . . 89 LYS N . 27947 1 411 . 1 1 90 90 GLU H H 1 7.452 0.020 . 1 . . . . . 90 GLU H . 27947 1 412 . 1 1 90 90 GLU C C 13 179.547 0.3 . 1 . . . . . 90 GLU C . 27947 1 413 . 1 1 90 90 GLU CA C 13 59.410 0.3 . 1 . . . . . 90 GLU CA . 27947 1 414 . 1 1 90 90 GLU CB C 13 29.860 0.3 . 1 . . . . . 90 GLU CB . 27947 1 415 . 1 1 90 90 GLU N N 15 115.099 0.3 . 1 . . . . . 90 GLU N . 27947 1 416 . 1 1 91 91 ILE H H 1 7.659 0.020 . 1 . . . . . 91 ILE H . 27947 1 417 . 1 1 91 91 ILE C C 13 178.559 0.3 . 1 . . . . . 91 ILE C . 27947 1 418 . 1 1 91 91 ILE CA C 13 63.994 0.3 . 1 . . . . . 91 ILE CA . 27947 1 419 . 1 1 91 91 ILE CB C 13 38.376 0.3 . 1 . . . . . 91 ILE CB . 27947 1 420 . 1 1 91 91 ILE N N 15 119.221 0.3 . 1 . . . . . 91 ILE N . 27947 1 421 . 1 1 92 92 LEU H H 1 8.523 0.020 . 1 . . . . . 92 LEU H . 27947 1 422 . 1 1 92 92 LEU C C 13 178.428 0.3 . 1 . . . . . 92 LEU C . 27947 1 423 . 1 1 92 92 LEU CA C 13 57.784 0.3 . 1 . . . . . 92 LEU CA . 27947 1 424 . 1 1 92 92 LEU CB C 13 42.064 0.3 . 1 . . . . . 92 LEU CB . 27947 1 425 . 1 1 92 92 LEU N N 15 119.463 0.3 . 1 . . . . . 92 LEU N . 27947 1 426 . 1 1 93 93 LYS H H 1 8.665 0.020 . 1 . . . . . 93 LYS H . 27947 1 427 . 1 1 93 93 LYS C C 13 179.673 0.3 . 1 . . . . . 93 LYS C . 27947 1 428 . 1 1 93 93 LYS CA C 13 58.549 0.3 . 1 . . . . . 93 LYS CA . 27947 1 429 . 1 1 93 93 LYS CB C 13 31.812 0.3 . 1 . . . . . 93 LYS CB . 27947 1 430 . 1 1 93 93 LYS N N 15 119.783 0.3 . 1 . . . . . 93 LYS N . 27947 1 431 . 1 1 94 94 GLU H H 1 7.954 0.020 . 1 . . . . . 94 GLU H . 27947 1 432 . 1 1 94 94 GLU C C 13 178.665 0.3 . 1 . . . . . 94 GLU C . 27947 1 433 . 1 1 94 94 GLU CA C 13 59.454 0.3 . 1 . . . . . 94 GLU CA . 27947 1 434 . 1 1 94 94 GLU CB C 13 29.453 0.3 . 1 . . . . . 94 GLU CB . 27947 1 435 . 1 1 94 94 GLU N N 15 119.645 0.3 . 1 . . . . . 94 GLU N . 27947 1 436 . 1 1 95 95 GLN H H 1 8.172 0.020 . 1 . . . . . 95 GLN H . 27947 1 437 . 1 1 95 95 GLN C C 13 178.287 0.3 . 1 . . . . . 95 GLN C . 27947 1 438 . 1 1 95 95 GLN CA C 13 58.388 0.3 . 1 . . . . . 95 GLN CA . 27947 1 439 . 1 1 95 95 GLN CB C 13 27.799 0.3 . 1 . . . . . 95 GLN CB . 27947 1 440 . 1 1 95 95 GLN N N 15 120.862 0.3 . 1 . . . . . 95 GLN N . 27947 1 441 . 1 1 96 96 GLU H H 1 8.662 0.020 . 1 . . . . . 96 GLU H . 27947 1 442 . 1 1 96 96 GLU C C 13 180.534 0.3 . 1 . . . . . 96 GLU C . 27947 1 443 . 1 1 96 96 GLU CA C 13 59.503 0.3 . 1 . . . . . 96 GLU CA . 27947 1 444 . 1 1 96 96 GLU CB C 13 30.239 0.3 . 1 . . . . . 96 GLU CB . 27947 1 445 . 1 1 96 96 GLU N N 15 119.951 0.3 . 1 . . . . . 96 GLU N . 27947 1 446 . 1 1 97 97 ASN H H 1 8.389 0.020 . 1 . . . . . 97 ASN H . 27947 1 447 . 1 1 97 97 ASN C C 13 176.886 0.3 . 1 . . . . . 97 ASN C . 27947 1 448 . 1 1 97 97 ASN CA C 13 56.304 0.3 . 1 . . . . . 97 ASN CA . 27947 1 449 . 1 1 97 97 ASN CB C 13 38.769 0.3 . 1 . . . . . 97 ASN CB . 27947 1 450 . 1 1 97 97 ASN N N 15 119.104 0.3 . 1 . . . . . 97 ASN N . 27947 1 451 . 1 1 98 98 ARG H H 1 8.026 0.020 . 1 . . . . . 98 ARG H . 27947 1 452 . 1 1 98 98 ARG C C 13 175.329 0.3 . 1 . . . . . 98 ARG C . 27947 1 453 . 1 1 98 98 ARG CA C 13 55.648 0.3 . 1 . . . . . 98 ARG CA . 27947 1 454 . 1 1 98 98 ARG CB C 13 30.389 0.3 . 1 . . . . . 98 ARG CB . 27947 1 455 . 1 1 98 98 ARG N N 15 116.374 0.3 . 1 . . . . . 98 ARG N . 27947 1 456 . 1 1 99 99 LYS H H 1 7.914 0.020 . 1 . . . . . 99 LYS H . 27947 1 457 . 1 1 99 99 LYS C C 13 175.808 0.3 . 1 . . . . . 99 LYS C . 27947 1 458 . 1 1 99 99 LYS CA C 13 57.364 0.3 . 1 . . . . . 99 LYS CA . 27947 1 459 . 1 1 99 99 LYS CB C 13 28.273 0.3 . 1 . . . . . 99 LYS CB . 27947 1 460 . 1 1 99 99 LYS N N 15 115.844 0.3 . 1 . . . . . 99 LYS N . 27947 1 461 . 1 1 100 100 GLY H H 1 8.345 0.020 . 1 . . . . . 100 GLY H . 27947 1 462 . 1 1 100 100 GLY C C 13 171.847 0.3 . 1 . . . . . 100 GLY C . 27947 1 463 . 1 1 100 100 GLY CA C 13 43.601 0.3 . 1 . . . . . 100 GLY CA . 27947 1 464 . 1 1 100 100 GLY N N 15 105.649 0.3 . 1 . . . . . 100 GLY N . 27947 1 465 . 1 1 101 101 LEU H H 1 7.139 0.020 . 1 . . . . . 101 LEU H . 27947 1 466 . 1 1 101 101 LEU C C 13 177.574 0.3 . 1 . . . . . 101 LEU C . 27947 1 467 . 1 1 101 101 LEU CA C 13 56.004 0.3 . 1 . . . . . 101 LEU CA . 27947 1 468 . 1 1 101 101 LEU CB C 13 43.434 0.3 . 1 . . . . . 101 LEU CB . 27947 1 469 . 1 1 101 101 LEU N N 15 118.662 0.3 . 1 . . . . . 101 LEU N . 27947 1 470 . 1 1 102 102 ILE H H 1 9.018 0.020 . 1 . . . . . 102 ILE H . 27947 1 471 . 1 1 102 102 ILE C C 13 172.452 0.3 . 1 . . . . . 102 ILE C . 27947 1 472 . 1 1 102 102 ILE CA C 13 61.657 0.3 . 1 . . . . . 102 ILE CA . 27947 1 473 . 1 1 102 102 ILE CB C 13 40.993 0.3 . 1 . . . . . 102 ILE CB . 27947 1 474 . 1 1 102 102 ILE N N 15 127.585 0.3 . 1 . . . . . 102 ILE N . 27947 1 475 . 1 1 103 103 ALA H H 1 9.150 0.020 . 1 . . . . . 103 ALA H . 27947 1 476 . 1 1 103 103 ALA C C 13 175.929 0.3 . 1 . . . . . 103 ALA C . 27947 1 477 . 1 1 103 103 ALA CA C 13 48.664 0.3 . 1 . . . . . 103 ALA CA . 27947 1 478 . 1 1 103 103 ALA CB C 13 22.985 0.3 . 1 . . . . . 103 ALA CB . 27947 1 479 . 1 1 103 103 ALA N N 15 129.072 0.3 . 1 . . . . . 103 ALA N . 27947 1 480 . 1 1 104 104 ALA H H 1 9.420 0.020 . 1 . . . . . 104 ALA H . 27947 1 481 . 1 1 104 104 ALA C C 13 174.094 0.3 . 1 . . . . . 104 ALA C . 27947 1 482 . 1 1 104 104 ALA CA C 13 50.524 0.3 . 1 . . . . . 104 ALA CA . 27947 1 483 . 1 1 104 104 ALA CB C 13 23.093 0.3 . 1 . . . . . 104 ALA CB . 27947 1 484 . 1 1 104 104 ALA N N 15 124.215 0.3 . 1 . . . . . 104 ALA N . 27947 1 485 . 1 1 105 105 ILE H H 1 7.682 0.020 . 1 . . . . . 105 ILE H . 27947 1 486 . 1 1 105 105 ILE C C 13 174.195 0.3 . 1 . . . . . 105 ILE C . 27947 1 487 . 1 1 105 105 ILE CA C 13 57.479 0.3 . 1 . . . . . 105 ILE CA . 27947 1 488 . 1 1 105 105 ILE CB C 13 40.912 0.3 . 1 . . . . . 105 ILE CB . 27947 1 489 . 1 1 105 105 ILE N N 15 116.368 0.3 . 1 . . . . . 105 ILE N . 27947 1 490 . 1 1 106 106 CSD H H 1 8.513 0.020 . 1 . . . . . 106 CSD H . 27947 1 491 . 1 1 106 106 CSD C C 13 174.412 0.3 . 1 . . . . . 106 CSD C . 27947 1 492 . 1 1 106 106 CSD CA C 13 55.235 0.3 . 1 . . . . . 106 CSD CA . 27947 1 493 . 1 1 106 106 CSD CB C 13 64.778 0.3 . 1 . . . . . 106 CSD CB . 27947 1 494 . 1 1 106 106 CSD N N 15 124.539 0.3 . 1 . . . . . 106 CSD N . 27947 1 495 . 1 1 107 107 ALA H H 1 9.563 0.020 . 1 . . . . . 107 ALA H . 27947 1 496 . 1 1 107 107 ALA C C 13 178.821 0.3 . 1 . . . . . 107 ALA C . 27947 1 497 . 1 1 107 107 ALA CA C 13 52.195 0.3 . 1 . . . . . 107 ALA CA . 27947 1 498 . 1 1 107 107 ALA CB C 13 18.574 0.3 . 1 . . . . . 107 ALA CB . 27947 1 499 . 1 1 107 107 ALA N N 15 134.240 0.3 . 1 . . . . . 107 ALA N . 27947 1 500 . 1 1 108 108 GLY H H 1 8.890 0.020 . 1 . . . . . 108 GLY H . 27947 1 501 . 1 1 108 108 GLY C C 13 172.544 0.3 . 1 . . . . . 108 GLY C . 27947 1 502 . 1 1 108 108 GLY CA C 13 48.975 0.3 . 1 . . . . . 108 GLY CA . 27947 1 503 . 1 1 108 108 GLY N N 15 112.150 0.3 . 1 . . . . . 108 GLY N . 27947 1 504 . 1 1 109 109 PRO C C 13 176.770 0.3 . 1 . . . . . 109 PRO C . 27947 1 505 . 1 1 109 109 PRO CA C 13 65.564 0.3 . 1 . . . . . 109 PRO CA . 27947 1 506 . 1 1 109 109 PRO CB C 13 30.904 0.3 . 1 . . . . . 109 PRO CB . 27947 1 507 . 1 1 110 110 THR H H 1 8.004 0.020 . 1 . . . . . 110 THR H . 27947 1 508 . 1 1 110 110 THR C C 13 176.901 0.3 . 1 . . . . . 110 THR C . 27947 1 509 . 1 1 110 110 THR CA C 13 65.389 0.3 . 1 . . . . . 110 THR CA . 27947 1 510 . 1 1 110 110 THR CB C 13 68.548 0.3 . 1 . . . . . 110 THR CB . 27947 1 511 . 1 1 110 110 THR N N 15 106.890 0.3 . 1 . . . . . 110 THR N . 27947 1 512 . 1 1 111 111 ALA H H 1 7.835 0.020 . 1 . . . . . 111 ALA H . 27947 1 513 . 1 1 111 111 ALA C C 13 178.786 0.3 . 1 . . . . . 111 ALA C . 27947 1 514 . 1 1 111 111 ALA CA C 13 54.219 0.3 . 1 . . . . . 111 ALA CA . 27947 1 515 . 1 1 111 111 ALA CB C 13 17.913 0.3 . 1 . . . . . 111 ALA CB . 27947 1 516 . 1 1 111 111 ALA N N 15 125.162 0.3 . 1 . . . . . 111 ALA N . 27947 1 517 . 1 1 112 112 LEU H H 1 7.440 0.020 . 1 . . . . . 112 LEU H . 27947 1 518 . 1 1 112 112 LEU C C 13 178.106 0.3 . 1 . . . . . 112 LEU C . 27947 1 519 . 1 1 112 112 LEU CA C 13 57.777 0.3 . 1 . . . . . 112 LEU CA . 27947 1 520 . 1 1 112 112 LEU CB C 13 38.905 0.3 . 1 . . . . . 112 LEU CB . 27947 1 521 . 1 1 112 112 LEU N N 15 115.131 0.3 . 1 . . . . . 112 LEU N . 27947 1 522 . 1 1 113 113 LEU H H 1 6.454 0.020 . 1 . . . . . 113 LEU H . 27947 1 523 . 1 1 113 113 LEU C C 13 180.197 0.3 . 1 . . . . . 113 LEU C . 27947 1 524 . 1 1 113 113 LEU CA C 13 58.242 0.3 . 1 . . . . . 113 LEU CA . 27947 1 525 . 1 1 113 113 LEU CB C 13 41.454 0.3 . 1 . . . . . 113 LEU CB . 27947 1 526 . 1 1 113 113 LEU N N 15 119.145 0.3 . 1 . . . . . 113 LEU N . 27947 1 527 . 1 1 114 114 ALA H H 1 7.441 0.020 . 1 . . . . . 114 ALA H . 27947 1 528 . 1 1 114 114 ALA C C 13 178.579 0.3 . 1 . . . . . 114 ALA C . 27947 1 529 . 1 1 114 114 ALA CA C 13 54.814 0.3 . 1 . . . . . 114 ALA CA . 27947 1 530 . 1 1 114 114 ALA CB C 13 18.591 0.3 . 1 . . . . . 114 ALA CB . 27947 1 531 . 1 1 114 114 ALA N N 15 121.061 0.3 . 1 . . . . . 114 ALA N . 27947 1 532 . 1 1 115 115 HIS H H 1 7.165 0.020 . 1 . . . . . 115 HIS H . 27947 1 533 . 1 1 115 115 HIS C C 13 173.117 0.3 . 1 . . . . . 115 HIS C . 27947 1 534 . 1 1 115 115 HIS CA C 13 54.914 0.3 . 1 . . . . . 115 HIS CA . 27947 1 535 . 1 1 115 115 HIS CB C 13 31.121 0.3 . 1 . . . . . 115 HIS CB . 27947 1 536 . 1 1 115 115 HIS N N 15 111.915 0.3 . 1 . . . . . 115 HIS N . 27947 1 537 . 1 1 116 116 GLU H H 1 7.842 0.020 . 1 . . . . . 116 GLU H . 27947 1 538 . 1 1 116 116 GLU C C 13 175.047 0.3 . 1 . . . . . 116 GLU C . 27947 1 539 . 1 1 116 116 GLU CA C 13 56.463 0.3 . 1 . . . . . 116 GLU CA . 27947 1 540 . 1 1 116 116 GLU CB C 13 26.185 0.3 . 1 . . . . . 116 GLU CB . 27947 1 541 . 1 1 116 116 GLU N N 15 116.171 0.3 . 1 . . . . . 116 GLU N . 27947 1 542 . 1 1 117 117 ILE H H 1 8.783 0.020 . 1 . . . . . 117 ILE H . 27947 1 543 . 1 1 117 117 ILE C C 13 177.581 0.3 . 1 . . . . . 117 ILE C . 27947 1 544 . 1 1 117 117 ILE CA C 13 57.169 0.3 . 1 . . . . . 117 ILE CA . 27947 1 545 . 1 1 117 117 ILE CB C 13 37.142 0.3 . 1 . . . . . 117 ILE CB . 27947 1 546 . 1 1 117 117 ILE N N 15 120.818 0.3 . 1 . . . . . 117 ILE N . 27947 1 547 . 1 1 118 118 GLY H H 1 9.129 0.020 . 1 . . . . . 118 GLY H . 27947 1 548 . 1 1 118 118 GLY C C 13 175.440 0.3 . 1 . . . . . 118 GLY C . 27947 1 549 . 1 1 118 118 GLY CA C 13 47.104 0.3 . 1 . . . . . 118 GLY CA . 27947 1 550 . 1 1 118 118 GLY N N 15 116.035 0.3 . 1 . . . . . 118 GLY N . 27947 1 551 . 1 1 119 119 PHE H H 1 8.655 0.020 . 1 . . . . . 119 PHE H . 27947 1 552 . 1 1 119 119 PHE C C 13 177.768 0.3 . 1 . . . . . 119 PHE C . 27947 1 553 . 1 1 119 119 PHE CA C 13 56.734 0.3 . 1 . . . . . 119 PHE CA . 27947 1 554 . 1 1 119 119 PHE CB C 13 35.433 0.3 . 1 . . . . . 119 PHE CB . 27947 1 555 . 1 1 119 119 PHE N N 15 120.908 0.3 . 1 . . . . . 119 PHE N . 27947 1 556 . 1 1 120 120 GLY H H 1 9.156 0.020 . 1 . . . . . 120 GLY H . 27947 1 557 . 1 1 120 120 GLY C C 13 175.258 0.3 . 1 . . . . . 120 GLY C . 27947 1 558 . 1 1 120 120 GLY CA C 13 44.227 0.3 . 1 . . . . . 120 GLY CA . 27947 1 559 . 1 1 120 120 GLY N N 15 110.796 0.3 . 1 . . . . . 120 GLY N . 27947 1 560 . 1 1 121 121 SER H H 1 8.090 0.020 . 1 . . . . . 121 SER H . 27947 1 561 . 1 1 121 121 SER C C 13 172.341 0.3 . 1 . . . . . 121 SER C . 27947 1 562 . 1 1 121 121 SER CA C 13 59.739 0.3 . 1 . . . . . 121 SER CA . 27947 1 563 . 1 1 121 121 SER CB C 13 64.426 0.3 . 1 . . . . . 121 SER CB . 27947 1 564 . 1 1 121 121 SER N N 15 117.003 0.3 . 1 . . . . . 121 SER N . 27947 1 565 . 1 1 122 122 LYS H H 1 9.919 0.020 . 1 . . . . . 122 LYS H . 27947 1 566 . 1 1 122 122 LYS C C 13 176.160 0.3 . 1 . . . . . 122 LYS C . 27947 1 567 . 1 1 122 122 LYS CA C 13 55.462 0.3 . 1 . . . . . 122 LYS CA . 27947 1 568 . 1 1 122 122 LYS CB C 13 33.162 0.3 . 1 . . . . . 122 LYS CB . 27947 1 569 . 1 1 122 122 LYS N N 15 125.998 0.3 . 1 . . . . . 122 LYS N . 27947 1 570 . 1 1 123 123 VAL H H 1 8.509 0.020 . 1 . . . . . 123 VAL H . 27947 1 571 . 1 1 123 123 VAL C C 13 172.336 0.3 . 1 . . . . . 123 VAL C . 27947 1 572 . 1 1 123 123 VAL CA C 13 58.167 0.3 . 1 . . . . . 123 VAL CA . 27947 1 573 . 1 1 123 123 VAL CB C 13 36.606 0.3 . 1 . . . . . 123 VAL CB . 27947 1 574 . 1 1 123 123 VAL N N 15 114.683 0.3 . 1 . . . . . 123 VAL N . 27947 1 575 . 1 1 124 124 THR H H 1 8.537 0.020 . 1 . . . . . 124 THR H . 27947 1 576 . 1 1 124 124 THR C C 13 172.580 0.3 . 1 . . . . . 124 THR C . 27947 1 577 . 1 1 124 124 THR CA C 13 60.120 0.3 . 1 . . . . . 124 THR CA . 27947 1 578 . 1 1 124 124 THR CB C 13 71.376 0.3 . 1 . . . . . 124 THR CB . 27947 1 579 . 1 1 124 124 THR N N 15 114.454 0.3 . 1 . . . . . 124 THR N . 27947 1 580 . 1 1 125 125 THR H H 1 7.662 0.020 . 1 . . . . . 125 THR H . 27947 1 581 . 1 1 125 125 THR C C 13 174.785 0.3 . 1 . . . . . 125 THR C . 27947 1 582 . 1 1 125 125 THR CA C 13 59.401 0.3 . 1 . . . . . 125 THR CA . 27947 1 583 . 1 1 125 125 THR CB C 13 76.115 0.3 . 1 . . . . . 125 THR CB . 27947 1 584 . 1 1 125 125 THR N N 15 105.162 0.3 . 1 . . . . . 125 THR N . 27947 1 585 . 1 1 126 126 HIS H H 1 7.782 0.020 . 1 . . . . . 126 HIS H . 27947 1 586 . 1 1 126 126 HIS C C 13 178.224 0.3 . 1 . . . . . 126 HIS C . 27947 1 587 . 1 1 126 126 HIS CA C 13 59.254 0.3 . 1 . . . . . 126 HIS CA . 27947 1 588 . 1 1 126 126 HIS CB C 13 31.184 0.3 . 1 . . . . . 126 HIS CB . 27947 1 589 . 1 1 126 126 HIS N N 15 121.620 0.3 . 1 . . . . . 126 HIS N . 27947 1 590 . 1 1 127 127 PRO C C 13 178.322 0.3 . 1 . . . . . 127 PRO C . 27947 1 591 . 1 1 127 127 PRO CA C 13 66.754 0.3 . 1 . . . . . 127 PRO CA . 27947 1 592 . 1 1 127 127 PRO CB C 13 32.204 0.3 . 1 . . . . . 127 PRO CB . 27947 1 593 . 1 1 128 128 LEU H H 1 10.928 0.020 . 1 . . . . . 128 LEU H . 27947 1 594 . 1 1 128 128 LEU C C 13 177.864 0.3 . 1 . . . . . 128 LEU C . 27947 1 595 . 1 1 128 128 LEU CA C 13 57.194 0.3 . 1 . . . . . 128 LEU CA . 27947 1 596 . 1 1 128 128 LEU CB C 13 41.074 0.3 . 1 . . . . . 128 LEU CB . 27947 1 597 . 1 1 128 128 LEU N N 15 119.064 0.3 . 1 . . . . . 128 LEU N . 27947 1 598 . 1 1 129 129 ALA H H 1 8.105 0.020 . 1 . . . . . 129 ALA H . 27947 1 599 . 1 1 129 129 ALA C C 13 175.536 0.3 . 1 . . . . . 129 ALA C . 27947 1 600 . 1 1 129 129 ALA CA C 13 51.120 0.3 . 1 . . . . . 129 ALA CA . 27947 1 601 . 1 1 129 129 ALA CB C 13 19.276 0.3 . 1 . . . . . 129 ALA CB . 27947 1 602 . 1 1 129 129 ALA N N 15 120.257 0.3 . 1 . . . . . 129 ALA N . 27947 1 603 . 1 1 130 130 LYS H H 1 6.932 0.020 . 1 . . . . . 130 LYS H . 27947 1 604 . 1 1 130 130 LYS C C 13 176.851 0.3 . 1 . . . . . 130 LYS C . 27947 1 605 . 1 1 130 130 LYS CA C 13 60.504 0.3 . 1 . . . . . 130 LYS CA . 27947 1 606 . 1 1 130 130 LYS CB C 13 32.938 0.3 . 1 . . . . . 130 LYS CB . 27947 1 607 . 1 1 130 130 LYS N N 15 121.044 0.3 . 1 . . . . . 130 LYS N . 27947 1 608 . 1 1 131 131 ASP H H 1 8.265 0.020 . 1 . . . . . 131 ASP H . 27947 1 609 . 1 1 131 131 ASP C C 13 179.113 0.3 . 1 . . . . . 131 ASP C . 27947 1 610 . 1 1 131 131 ASP CA C 13 57.474 0.3 . 1 . . . . . 131 ASP CA . 27947 1 611 . 1 1 131 131 ASP CB C 13 39.529 0.3 . 1 . . . . . 131 ASP CB . 27947 1 612 . 1 1 131 131 ASP N N 15 116.528 0.3 . 1 . . . . . 131 ASP N . 27947 1 613 . 1 1 132 132 LYS H H 1 7.786 0.020 . 1 . . . . . 132 LYS H . 27947 1 614 . 1 1 132 132 LYS C C 13 178.287 0.3 . 1 . . . . . 132 LYS C . 27947 1 615 . 1 1 132 132 LYS CA C 13 58.924 0.3 . 1 . . . . . 132 LYS CA . 27947 1 616 . 1 1 132 132 LYS CB C 13 32.423 0.3 . 1 . . . . . 132 LYS CB . 27947 1 617 . 1 1 132 132 LYS N N 15 119.744 0.3 . 1 . . . . . 132 LYS N . 27947 1 618 . 1 1 133 133 MET H H 1 7.644 0.020 . 1 . . . . . 133 MET H . 27947 1 619 . 1 1 133 133 MET C C 13 176.100 0.3 . 1 . . . . . 133 MET C . 27947 1 620 . 1 1 133 133 MET CA C 13 56.134 0.3 . 1 . . . . . 133 MET CA . 27947 1 621 . 1 1 133 133 MET CB C 13 34.077 0.3 . 1 . . . . . 133 MET CB . 27947 1 622 . 1 1 133 133 MET N N 15 116.665 0.3 . 1 . . . . . 133 MET N . 27947 1 623 . 1 1 134 134 MET H H 1 7.705 0.020 . 1 . . . . . 134 MET H . 27947 1 624 . 1 1 134 134 MET C C 13 178.262 0.3 . 1 . . . . . 134 MET C . 27947 1 625 . 1 1 134 134 MET CA C 13 53.370 0.3 . 1 . . . . . 134 MET CA . 27947 1 626 . 1 1 134 134 MET CB C 13 30.687 0.3 . 1 . . . . . 134 MET CB . 27947 1 627 . 1 1 134 134 MET N N 15 110.063 0.3 . 1 . . . . . 134 MET N . 27947 1 628 . 1 1 135 135 ASN H H 1 7.326 0.020 . 1 . . . . . 135 ASN H . 27947 1 629 . 1 1 135 135 ASN C C 13 177.113 0.3 . 1 . . . . . 135 ASN C . 27947 1 630 . 1 1 135 135 ASN CA C 13 55.505 0.3 . 1 . . . . . 135 ASN CA . 27947 1 631 . 1 1 135 135 ASN CB C 13 38.579 0.3 . 1 . . . . . 135 ASN CB . 27947 1 632 . 1 1 135 135 ASN N N 15 122.697 0.3 . 1 . . . . . 135 ASN N . 27947 1 633 . 1 1 136 136 GLY H H 1 9.129 0.020 . 1 . . . . . 136 GLY H . 27947 1 634 . 1 1 136 136 GLY C C 13 174.351 0.3 . 1 . . . . . 136 GLY C . 27947 1 635 . 1 1 136 136 GLY CA C 13 44.874 0.3 . 1 . . . . . 136 GLY CA . 27947 1 636 . 1 1 136 136 GLY N N 15 119.903 0.3 . 1 . . . . . 136 GLY N . 27947 1 637 . 1 1 137 137 GLY H H 1 8.237 0.020 . 1 . . . . . 137 GLY H . 27947 1 638 . 1 1 137 137 GLY C C 13 175.536 0.3 . 1 . . . . . 137 GLY C . 27947 1 639 . 1 1 137 137 GLY CA C 13 47.437 0.3 . 1 . . . . . 137 GLY CA . 27947 1 640 . 1 1 137 137 GLY N N 15 107.836 0.3 . 1 . . . . . 137 GLY N . 27947 1 641 . 1 1 138 138 HIS H H 1 8.625 0.020 . 1 . . . . . 138 HIS H . 27947 1 642 . 1 1 138 138 HIS C C 13 171.681 0.3 . 1 . . . . . 138 HIS C . 27947 1 643 . 1 1 138 138 HIS CA C 13 56.153 0.3 . 1 . . . . . 138 HIS CA . 27947 1 644 . 1 1 138 138 HIS CB C 13 27.866 0.3 . 1 . . . . . 138 HIS CB . 27947 1 645 . 1 1 138 138 HIS N N 15 115.683 0.3 . 1 . . . . . 138 HIS N . 27947 1 646 . 1 1 139 139 TYR H H 1 7.116 0.020 . 1 . . . . . 139 TYR H . 27947 1 647 . 1 1 139 139 TYR C C 13 174.649 0.3 . 1 . . . . . 139 TYR C . 27947 1 648 . 1 1 139 139 TYR CA C 13 56.326 0.3 . 1 . . . . . 139 TYR CA . 27947 1 649 . 1 1 139 139 TYR CB C 13 43.651 0.3 . 1 . . . . . 139 TYR CB . 27947 1 650 . 1 1 139 139 TYR N N 15 113.674 0.3 . 1 . . . . . 139 TYR N . 27947 1 651 . 1 1 140 140 THR H H 1 8.495 0.020 . 1 . . . . . 140 THR H . 27947 1 652 . 1 1 140 140 THR C C 13 172.618 0.3 . 1 . . . . . 140 THR C . 27947 1 653 . 1 1 140 140 THR CA C 13 61.905 0.3 . 1 . . . . . 140 THR CA . 27947 1 654 . 1 1 140 140 THR CB C 13 70.514 0.3 . 1 . . . . . 140 THR CB . 27947 1 655 . 1 1 140 140 THR N N 15 116.494 0.3 . 1 . . . . . 140 THR N . 27947 1 656 . 1 1 141 141 TYR H H 1 8.883 0.020 . 1 . . . . . 141 TYR H . 27947 1 657 . 1 1 141 141 TYR C C 13 174.911 0.3 . 1 . . . . . 141 TYR C . 27947 1 658 . 1 1 141 141 TYR CA C 13 59.864 0.3 . 1 . . . . . 141 TYR CA . 27947 1 659 . 1 1 141 141 TYR CB C 13 39.854 0.3 . 1 . . . . . 141 TYR CB . 27947 1 660 . 1 1 141 141 TYR N N 15 126.622 0.3 . 1 . . . . . 141 TYR N . 27947 1 661 . 1 1 142 142 SER H H 1 7.769 0.020 . 1 . . . . . 142 SER H . 27947 1 662 . 1 1 142 142 SER C C 13 172.598 0.3 . 1 . . . . . 142 SER C . 27947 1 663 . 1 1 142 142 SER CA C 13 54.746 0.3 . 1 . . . . . 142 SER CA . 27947 1 664 . 1 1 142 142 SER CB C 13 65.321 0.3 . 1 . . . . . 142 SER CB . 27947 1 665 . 1 1 142 142 SER N N 15 122.088 0.3 . 1 . . . . . 142 SER N . 27947 1 666 . 1 1 143 143 GLU H H 1 8.486 0.020 . 1 . . . . . 143 GLU H . 27947 1 667 . 1 1 143 143 GLU C C 13 175.561 0.3 . 1 . . . . . 143 GLU C . 27947 1 668 . 1 1 143 143 GLU CA C 13 55.208 0.3 . 1 . . . . . 143 GLU CA . 27947 1 669 . 1 1 143 143 GLU CB C 13 29.412 0.3 . 1 . . . . . 143 GLU CB . 27947 1 670 . 1 1 143 143 GLU N N 15 122.331 0.3 . 1 . . . . . 143 GLU N . 27947 1 671 . 1 1 144 144 ASN H H 1 7.848 0.020 . 1 . . . . . 144 ASN H . 27947 1 672 . 1 1 144 144 ASN C C 13 174.019 0.3 . 1 . . . . . 144 ASN C . 27947 1 673 . 1 1 144 144 ASN CA C 13 53.497 0.3 . 1 . . . . . 144 ASN CA . 27947 1 674 . 1 1 144 144 ASN CB C 13 38.579 0.3 . 1 . . . . . 144 ASN CB . 27947 1 675 . 1 1 144 144 ASN N N 15 119.658 0.3 . 1 . . . . . 144 ASN N . 27947 1 676 . 1 1 145 145 ARG H H 1 8.127 0.020 . 1 . . . . . 145 ARG H . 27947 1 677 . 1 1 145 145 ARG C C 13 177.833 0.3 . 1 . . . . . 145 ARG C . 27947 1 678 . 1 1 145 145 ARG CA C 13 60.875 0.3 . 1 . . . . . 145 ARG CA . 27947 1 679 . 1 1 145 145 ARG CB C 13 31.094 0.3 . 1 . . . . . 145 ARG CB . 27947 1 680 . 1 1 145 145 ARG N N 15 116.680 0.3 . 1 . . . . . 145 ARG N . 27947 1 681 . 1 1 146 146 VAL H H 1 7.747 0.020 . 1 . . . . . 146 VAL H . 27947 1 682 . 1 1 146 146 VAL C C 13 172.694 0.3 . 1 . . . . . 146 VAL C . 27947 1 683 . 1 1 146 146 VAL CA C 13 61.629 0.3 . 1 . . . . . 146 VAL CA . 27947 1 684 . 1 1 146 146 VAL CB C 13 34.999 0.3 . 1 . . . . . 146 VAL CB . 27947 1 685 . 1 1 146 146 VAL N N 15 117.276 0.3 . 1 . . . . . 146 VAL N . 27947 1 686 . 1 1 147 147 GLU H H 1 9.169 0.020 . 1 . . . . . 147 GLU H . 27947 1 687 . 1 1 147 147 GLU C C 13 172.910 0.3 . 1 . . . . . 147 GLU C . 27947 1 688 . 1 1 147 147 GLU CA C 13 53.683 0.3 . 1 . . . . . 147 GLU CA . 27947 1 689 . 1 1 147 147 GLU CB C 13 33.074 0.3 . 1 . . . . . 147 GLU CB . 27947 1 690 . 1 1 147 147 GLU N N 15 127.614 0.3 . 1 . . . . . 147 GLU N . 27947 1 691 . 1 1 148 148 LYS H H 1 8.764 0.020 . 1 . . . . . 148 LYS H . 27947 1 692 . 1 1 148 148 LYS C C 13 174.225 0.3 . 1 . . . . . 148 LYS C . 27947 1 693 . 1 1 148 148 LYS CA C 13 55.781 0.3 . 1 . . . . . 148 LYS CA . 27947 1 694 . 1 1 148 148 LYS CB C 13 35.135 0.3 . 1 . . . . . 148 LYS CB . 27947 1 695 . 1 1 148 148 LYS N N 15 127.944 0.3 . 1 . . . . . 148 LYS N . 27947 1 696 . 1 1 149 149 ASP H H 1 8.783 0.020 . 1 . . . . . 149 ASP H . 27947 1 697 . 1 1 149 149 ASP C C 13 176.387 0.3 . 1 . . . . . 149 ASP C . 27947 1 698 . 1 1 149 149 ASP CA C 13 52.892 0.3 . 1 . . . . . 149 ASP CA . 27947 1 699 . 1 1 149 149 ASP CB C 13 42.783 0.3 . 1 . . . . . 149 ASP CB . 27947 1 700 . 1 1 149 149 ASP N N 15 128.413 0.3 . 1 . . . . . 149 ASP N . 27947 1 701 . 1 1 150 150 GLY H H 1 8.801 0.020 . 1 . . . . . 150 GLY H . 27947 1 702 . 1 1 150 150 GLY C C 13 174.493 0.3 . 1 . . . . . 150 GLY C . 27947 1 703 . 1 1 150 150 GLY CA C 13 47.561 0.3 . 1 . . . . . 150 GLY CA . 27947 1 704 . 1 1 150 150 GLY N N 15 115.216 0.3 . 1 . . . . . 150 GLY N . 27947 1 705 . 1 1 151 151 LEU H H 1 8.846 0.020 . 1 . . . . . 151 LEU H . 27947 1 706 . 1 1 151 151 LEU C C 13 174.553 0.3 . 1 . . . . . 151 LEU C . 27947 1 707 . 1 1 151 151 LEU CA C 13 54.755 0.3 . 1 . . . . . 151 LEU CA . 27947 1 708 . 1 1 151 151 LEU CB C 13 41.074 0.3 . 1 . . . . . 151 LEU CB . 27947 1 709 . 1 1 151 151 LEU N N 15 128.398 0.3 . 1 . . . . . 151 LEU N . 27947 1 710 . 1 1 152 152 ILE H H 1 7.788 0.020 . 1 . . . . . 152 ILE H . 27947 1 711 . 1 1 152 152 ILE C C 13 174.659 0.3 . 1 . . . . . 152 ILE C . 27947 1 712 . 1 1 152 152 ILE CA C 13 59.324 0.3 . 1 . . . . . 152 ILE CA . 27947 1 713 . 1 1 152 152 ILE CB C 13 37.060 0.3 . 1 . . . . . 152 ILE CB . 27947 1 714 . 1 1 152 152 ILE N N 15 118.458 0.3 . 1 . . . . . 152 ILE N . 27947 1 715 . 1 1 153 153 LEU H H 1 9.329 0.020 . 1 . . . . . 153 LEU H . 27947 1 716 . 1 1 153 153 LEU C C 13 176.261 0.3 . 1 . . . . . 153 LEU C . 27947 1 717 . 1 1 153 153 LEU CA C 13 54.129 0.3 . 1 . . . . . 153 LEU CA . 27947 1 718 . 1 1 153 153 LEU CB C 13 46.336 0.3 . 1 . . . . . 153 LEU CB . 27947 1 719 . 1 1 153 153 LEU N N 15 134.941 0.3 . 1 . . . . . 153 LEU N . 27947 1 720 . 1 1 154 154 THR H H 1 9.740 0.020 . 1 . . . . . 154 THR H . 27947 1 721 . 1 1 154 154 THR C C 13 174.271 0.3 . 1 . . . . . 154 THR C . 27947 1 722 . 1 1 154 154 THR CA C 13 58.787 0.3 . 1 . . . . . 154 THR CA . 27947 1 723 . 1 1 154 154 THR CB C 13 73.186 0.3 . 1 . . . . . 154 THR CB . 27947 1 724 . 1 1 154 154 THR N N 15 115.472 0.3 . 1 . . . . . 154 THR N . 27947 1 725 . 1 1 155 155 SER H H 1 7.302 0.020 . 1 . . . . . 155 SER H . 27947 1 726 . 1 1 155 155 SER C C 13 175.994 0.3 . 1 . . . . . 155 SER C . 27947 1 727 . 1 1 155 155 SER CA C 13 56.159 0.3 . 1 . . . . . 155 SER CA . 27947 1 728 . 1 1 155 155 SER CB C 13 65.524 0.3 . 1 . . . . . 155 SER CB . 27947 1 729 . 1 1 155 155 SER N N 15 108.069 0.3 . 1 . . . . . 155 SER N . 27947 1 730 . 1 1 156 156 ARG H H 1 6.886 0.020 . 1 . . . . . 156 ARG H . 27947 1 731 . 1 1 156 156 ARG C C 13 175.662 0.3 . 1 . . . . . 156 ARG C . 27947 1 732 . 1 1 156 156 ARG CA C 13 62.376 0.3 . 1 . . . . . 156 ARG CA . 27947 1 733 . 1 1 156 156 ARG CB C 13 34.009 0.3 . 1 . . . . . 156 ARG CB . 27947 1 734 . 1 1 156 156 ARG N N 15 122.058 0.3 . 1 . . . . . 156 ARG N . 27947 1 735 . 1 1 157 157 GLY H H 1 8.806 0.020 . 1 . . . . . 157 GLY H . 27947 1 736 . 1 1 157 157 GLY C C 13 171.474 0.3 . 1 . . . . . 157 GLY C . 27947 1 737 . 1 1 157 157 GLY CA C 13 46.904 0.3 . 1 . . . . . 157 GLY CA . 27947 1 738 . 1 1 157 157 GLY N N 15 102.533 0.3 . 1 . . . . . 157 GLY N . 27947 1 739 . 1 1 158 158 PRO C C 13 179.678 0.3 . 1 . . . . . 158 PRO C . 27947 1 740 . 1 1 158 158 PRO CA C 13 66.524 0.3 . 1 . . . . . 158 PRO CA . 27947 1 741 . 1 1 158 158 PRO CB C 13 33.223 0.3 . 1 . . . . . 158 PRO CB . 27947 1 742 . 1 1 159 159 GLY H H 1 9.548 0.020 . 1 . . . . . 159 GLY H . 27947 1 743 . 1 1 159 159 GLY C C 13 174.402 0.3 . 1 . . . . . 159 GLY C . 27947 1 744 . 1 1 159 159 GLY CA C 13 45.884 0.3 . 1 . . . . . 159 GLY CA . 27947 1 745 . 1 1 159 159 GLY N N 15 102.522 0.3 . 1 . . . . . 159 GLY N . 27947 1 746 . 1 1 160 160 THR H H 1 7.974 0.020 . 1 . . . . . 160 THR H . 27947 1 747 . 1 1 160 160 THR C C 13 176.186 0.3 . 1 . . . . . 160 THR C . 27947 1 748 . 1 1 160 160 THR CA C 13 61.496 0.3 . 1 . . . . . 160 THR CA . 27947 1 749 . 1 1 160 160 THR CB C 13 68.643 0.3 . 1 . . . . . 160 THR CB . 27947 1 750 . 1 1 160 160 THR N N 15 109.593 0.3 . 1 . . . . . 160 THR N . 27947 1 751 . 1 1 161 161 SER H H 1 7.862 0.020 . 1 . . . . . 161 SER H . 27947 1 752 . 1 1 161 161 SER C C 13 176.312 0.3 . 1 . . . . . 161 SER C . 27947 1 753 . 1 1 161 161 SER CA C 13 64.533 0.3 . 1 . . . . . 161 SER CA . 27947 1 754 . 1 1 161 161 SER CB C 13 65.795 0.3 . 1 . . . . . 161 SER CB . 27947 1 755 . 1 1 161 161 SER N N 15 117.505 0.3 . 1 . . . . . 161 SER N . 27947 1 756 . 1 1 162 162 PHE H H 1 8.562 0.020 . 1 . . . . . 162 PHE H . 27947 1 757 . 1 1 162 162 PHE C C 13 177.531 0.3 . 1 . . . . . 162 PHE C . 27947 1 758 . 1 1 162 162 PHE CA C 13 63.690 0.3 . 1 . . . . . 162 PHE CA . 27947 1 759 . 1 1 162 162 PHE CB C 13 38.647 0.3 . 1 . . . . . 162 PHE CB . 27947 1 760 . 1 1 162 162 PHE N N 15 119.923 0.3 . 1 . . . . . 162 PHE N . 27947 1 761 . 1 1 163 163 GLU H H 1 8.449 0.020 . 1 . . . . . 163 GLU H . 27947 1 762 . 1 1 163 163 GLU C C 13 179.214 0.3 . 1 . . . . . 163 GLU C . 27947 1 763 . 1 1 163 163 GLU CA C 13 60.145 0.3 . 1 . . . . . 163 GLU CA . 27947 1 764 . 1 1 163 163 GLU CB C 13 29.968 0.3 . 1 . . . . . 163 GLU CB . 27947 1 765 . 1 1 163 163 GLU N N 15 120.574 0.3 . 1 . . . . . 163 GLU N . 27947 1 766 . 1 1 164 164 PHE H H 1 8.667 0.020 . 1 . . . . . 164 PHE H . 27947 1 767 . 1 1 164 164 PHE C C 13 174.921 0.3 . 1 . . . . . 164 PHE C . 27947 1 768 . 1 1 164 164 PHE CA C 13 59.897 0.3 . 1 . . . . . 164 PHE CA . 27947 1 769 . 1 1 164 164 PHE CB C 13 40.112 0.3 . 1 . . . . . 164 PHE CB . 27947 1 770 . 1 1 164 164 PHE N N 15 120.324 0.3 . 1 . . . . . 164 PHE N . 27947 1 771 . 1 1 165 165 ALA H H 1 8.377 0.020 . 1 . . . . . 165 ALA H . 27947 1 772 . 1 1 165 165 ALA C C 13 179.154 0.3 . 1 . . . . . 165 ALA C . 27947 1 773 . 1 1 165 165 ALA CA C 13 55.198 0.3 . 1 . . . . . 165 ALA CA . 27947 1 774 . 1 1 165 165 ALA CB C 13 19.472 0.3 . 1 . . . . . 165 ALA CB . 27947 1 775 . 1 1 165 165 ALA N N 15 119.701 0.3 . 1 . . . . . 165 ALA N . 27947 1 776 . 1 1 166 166 LEU H H 1 8.739 0.020 . 1 . . . . . 166 LEU H . 27947 1 777 . 1 1 166 166 LEU C C 13 178.604 0.3 . 1 . . . . . 166 LEU C . 27947 1 778 . 1 1 166 166 LEU CA C 13 57.789 0.3 . 1 . . . . . 166 LEU CA . 27947 1 779 . 1 1 166 166 LEU CB C 13 40.790 0.3 . 1 . . . . . 166 LEU CB . 27947 1 780 . 1 1 166 166 LEU N N 15 116.771 0.3 . 1 . . . . . 166 LEU N . 27947 1 781 . 1 1 167 167 ALA H H 1 8.015 0.020 . 1 . . . . . 167 ALA H . 27947 1 782 . 1 1 167 167 ALA C C 13 180.922 0.3 . 1 . . . . . 167 ALA C . 27947 1 783 . 1 1 167 167 ALA CA C 13 54.938 0.3 . 1 . . . . . 167 ALA CA . 27947 1 784 . 1 1 167 167 ALA CB C 13 18.442 0.3 . 1 . . . . . 167 ALA CB . 27947 1 785 . 1 1 167 167 ALA N N 15 123.388 0.3 . 1 . . . . . 167 ALA N . 27947 1 786 . 1 1 168 168 ILE H H 1 7.510 0.020 . 1 . . . . . 168 ILE H . 27947 1 787 . 1 1 168 168 ILE C C 13 177.068 0.3 . 1 . . . . . 168 ILE C . 27947 1 788 . 1 1 168 168 ILE CA C 13 66.083 0.3 . 1 . . . . . 168 ILE CA . 27947 1 789 . 1 1 168 168 ILE CB C 13 37.861 0.3 . 1 . . . . . 168 ILE CB . 27947 1 790 . 1 1 168 168 ILE N N 15 120.397 0.3 . 1 . . . . . 168 ILE N . 27947 1 791 . 1 1 169 169 VAL H H 1 7.760 0.020 . 1 . . . . . 169 VAL H . 27947 1 792 . 1 1 169 169 VAL C C 13 177.587 0.3 . 1 . . . . . 169 VAL C . 27947 1 793 . 1 1 169 169 VAL CA C 13 67.397 0.3 . 1 . . . . . 169 VAL CA . 27947 1 794 . 1 1 169 169 VAL CB C 13 31.297 0.3 . 1 . . . . . 169 VAL CB . 27947 1 795 . 1 1 169 169 VAL N N 15 117.727 0.3 . 1 . . . . . 169 VAL N . 27947 1 796 . 1 1 170 170 GLU H H 1 8.748 0.020 . 1 . . . . . 170 GLU H . 27947 1 797 . 1 1 170 170 GLU C C 13 178.655 0.3 . 1 . . . . . 170 GLU C . 27947 1 798 . 1 1 170 170 GLU CA C 13 59.277 0.3 . 1 . . . . . 170 GLU CA . 27947 1 799 . 1 1 170 170 GLU CB C 13 29.426 0.3 . 1 . . . . . 170 GLU CB . 27947 1 800 . 1 1 170 170 GLU N N 15 120.155 0.3 . 1 . . . . . 170 GLU N . 27947 1 801 . 1 1 171 171 ALA H H 1 7.800 0.020 . 1 . . . . . 171 ALA H . 27947 1 802 . 1 1 171 171 ALA C C 13 178.841 0.3 . 1 . . . . . 171 ALA C . 27947 1 803 . 1 1 171 171 ALA CA C 13 54.640 0.3 . 1 . . . . . 171 ALA CA . 27947 1 804 . 1 1 171 171 ALA CB C 13 17.872 0.3 . 1 . . . . . 171 ALA CB . 27947 1 805 . 1 1 171 171 ALA N N 15 121.012 0.3 . 1 . . . . . 171 ALA N . 27947 1 806 . 1 1 172 172 LEU H H 1 7.810 0.020 . 1 . . . . . 172 LEU H . 27947 1 807 . 1 1 172 172 LEU C C 13 177.476 0.3 . 1 . . . . . 172 LEU C . 27947 1 808 . 1 1 172 172 LEU CA C 13 57.070 0.3 . 1 . . . . . 172 LEU CA . 27947 1 809 . 1 1 172 172 LEU CB C 13 42.688 0.3 . 1 . . . . . 172 LEU CB . 27947 1 810 . 1 1 172 172 LEU N N 15 115.687 0.3 . 1 . . . . . 172 LEU N . 27947 1 811 . 1 1 173 173 ASN H H 1 8.927 0.020 . 1 . . . . . 173 ASN H . 27947 1 812 . 1 1 173 173 ASN C C 13 176.261 0.3 . 1 . . . . . 173 ASN C . 27947 1 813 . 1 1 173 173 ASN CA C 13 53.091 0.3 . 1 . . . . . 173 ASN CA . 27947 1 814 . 1 1 173 173 ASN CB C 13 41.386 0.3 . 1 . . . . . 173 ASN CB . 27947 1 815 . 1 1 173 173 ASN N N 15 114.862 0.3 . 1 . . . . . 173 ASN N . 27947 1 816 . 1 1 174 174 GLY H H 1 7.911 0.020 . 1 . . . . . 174 GLY H . 27947 1 817 . 1 1 174 174 GLY C C 13 174.170 0.3 . 1 . . . . . 174 GLY C . 27947 1 818 . 1 1 174 174 GLY CA C 13 44.964 0.3 . 1 . . . . . 174 GLY CA . 27947 1 819 . 1 1 174 174 GLY N N 15 110.341 0.3 . 1 . . . . . 174 GLY N . 27947 1 820 . 1 1 175 175 LYS H H 1 8.631 0.020 . 1 . . . . . 175 LYS H . 27947 1 821 . 1 1 175 175 LYS C C 13 178.685 0.3 . 1 . . . . . 175 LYS C . 27947 1 822 . 1 1 175 175 LYS CA C 13 59.959 0.3 . 1 . . . . . 175 LYS CA . 27947 1 823 . 1 1 175 175 LYS CB C 13 33.060 0.3 . 1 . . . . . 175 LYS CB . 27947 1 824 . 1 1 175 175 LYS N N 15 118.309 0.3 . 1 . . . . . 175 LYS N . 27947 1 825 . 1 1 176 176 GLU H H 1 8.760 0.020 . 1 . . . . . 176 GLU H . 27947 1 826 . 1 1 176 176 GLU C C 13 179.436 0.3 . 1 . . . . . 176 GLU C . 27947 1 827 . 1 1 176 176 GLU CA C 13 60.058 0.3 . 1 . . . . . 176 GLU CA . 27947 1 828 . 1 1 176 176 GLU CB C 13 28.422 0.3 . 1 . . . . . 176 GLU CB . 27947 1 829 . 1 1 176 176 GLU N N 15 121.155 0.3 . 1 . . . . . 176 GLU N . 27947 1 830 . 1 1 177 177 VAL H H 1 7.969 0.020 . 1 . . . . . 177 VAL H . 27947 1 831 . 1 1 177 177 VAL C C 13 178.035 0.3 . 1 . . . . . 177 VAL C . 27947 1 832 . 1 1 177 177 VAL CA C 13 66.096 0.3 . 1 . . . . . 177 VAL CA . 27947 1 833 . 1 1 177 177 VAL CB C 13 31.352 0.3 . 1 . . . . . 177 VAL CB . 27947 1 834 . 1 1 177 177 VAL N N 15 120.775 0.3 . 1 . . . . . 177 VAL N . 27947 1 835 . 1 1 178 178 ALA H H 1 7.490 0.020 . 1 . . . . . 178 ALA H . 27947 1 836 . 1 1 178 178 ALA C C 13 178.403 0.3 . 1 . . . . . 178 ALA C . 27947 1 837 . 1 1 178 178 ALA CA C 13 56.054 0.3 . 1 . . . . . 178 ALA CA . 27947 1 838 . 1 1 178 178 ALA CB C 13 17.764 0.3 . 1 . . . . . 178 ALA CB . 27947 1 839 . 1 1 178 178 ALA N N 15 120.099 0.3 . 1 . . . . . 178 ALA N . 27947 1 840 . 1 1 179 179 ALA H H 1 7.993 0.020 . 1 . . . . . 179 ALA H . 27947 1 841 . 1 1 179 179 ALA C C 13 180.928 0.3 . 1 . . . . . 179 ALA C . 27947 1 842 . 1 1 179 179 ALA CA C 13 55.273 0.3 . 1 . . . . . 179 ALA CA . 27947 1 843 . 1 1 179 179 ALA CB C 13 18.035 0.3 . 1 . . . . . 179 ALA CB . 27947 1 844 . 1 1 179 179 ALA N N 15 118.821 0.3 . 1 . . . . . 179 ALA N . 27947 1 845 . 1 1 180 180 GLN H H 1 7.878 0.020 . 1 . . . . . 180 GLN H . 27947 1 846 . 1 1 180 180 GLN C C 13 179.239 0.3 . 1 . . . . . 180 GLN C . 27947 1 847 . 1 1 180 180 GLN CA C 13 58.595 0.3 . 1 . . . . . 180 GLN CA . 27947 1 848 . 1 1 180 180 GLN CB C 13 28.531 0.3 . 1 . . . . . 180 GLN CB . 27947 1 849 . 1 1 180 180 GLN N N 15 118.945 0.3 . 1 . . . . . 180 GLN N . 27947 1 850 . 1 1 181 181 VAL H H 1 8.184 0.020 . 1 . . . . . 181 VAL H . 27947 1 851 . 1 1 181 181 VAL C C 13 177.194 0.3 . 1 . . . . . 181 VAL C . 27947 1 852 . 1 1 181 181 VAL CA C 13 64.478 0.3 . 1 . . . . . 181 VAL CA . 27947 1 853 . 1 1 181 181 VAL CB C 13 31.650 0.3 . 1 . . . . . 181 VAL CB . 27947 1 854 . 1 1 181 181 VAL N N 15 118.858 0.3 . 1 . . . . . 181 VAL N . 27947 1 855 . 1 1 182 182 LYS H H 1 8.099 0.020 . 1 . . . . . 182 LYS H . 27947 1 856 . 1 1 182 182 LYS C C 13 179.480 0.3 . 1 . . . . . 182 LYS C . 27947 1 857 . 1 1 182 182 LYS CA C 13 59.277 0.3 . 1 . . . . . 182 LYS CA . 27947 1 858 . 1 1 182 182 LYS CB C 13 33.440 0.3 . 1 . . . . . 182 LYS CB . 27947 1 859 . 1 1 182 182 LYS N N 15 118.073 0.3 . 1 . . . . . 182 LYS N . 27947 1 860 . 1 1 183 183 ALA H H 1 7.277 0.020 . 1 . . . . . 183 ALA H . 27947 1 861 . 1 1 183 183 ALA C C 13 177.374 0.3 . 1 . . . . . 183 ALA C . 27947 1 862 . 1 1 183 183 ALA CA C 13 57.452 0.3 . 1 . . . . . 183 ALA CA . 27947 1 863 . 1 1 183 183 ALA CB C 13 15.464 0.3 . 1 . . . . . 183 ALA CB . 27947 1 864 . 1 1 183 183 ALA N N 15 121.530 0.3 . 1 . . . . . 183 ALA N . 27947 1 865 . 1 1 184 184 PRO C C 13 178.720 0.3 . 1 . . . . . 184 PRO C . 27947 1 866 . 1 1 184 184 PRO CA C 13 64.594 0.3 . 1 . . . . . 184 PRO CA . 27947 1 867 . 1 1 184 184 PRO CB C 13 31.569 0.3 . 1 . . . . . 184 PRO CB . 27947 1 868 . 1 1 185 185 LEU H H 1 7.970 0.020 . 1 . . . . . 185 LEU H . 27947 1 869 . 1 1 185 185 LEU C C 13 176.629 0.3 . 1 . . . . . 185 LEU C . 27947 1 870 . 1 1 185 185 LEU CA C 13 56.388 0.3 . 1 . . . . . 185 LEU CA . 27947 1 871 . 1 1 185 185 LEU CB C 13 41.468 0.3 . 1 . . . . . 185 LEU CB . 27947 1 872 . 1 1 185 185 LEU N N 15 116.256 0.3 . 1 . . . . . 185 LEU N . 27947 1 873 . 1 1 186 186 VAL H H 1 7.766 0.020 . 1 . . . . . 186 VAL H . 27947 1 874 . 1 1 186 186 VAL C C 13 176.110 0.3 . 1 . . . . . 186 VAL C . 27947 1 875 . 1 1 186 186 VAL CA C 13 63.300 0.3 . 1 . . . . . 186 VAL CA . 27947 1 876 . 1 1 186 186 VAL CB C 13 28.856 0.3 . 1 . . . . . 186 VAL CB . 27947 1 877 . 1 1 186 186 VAL N N 15 117.359 0.3 . 1 . . . . . 186 VAL N . 27947 1 878 . 1 1 187 187 LEU H H 1 8.589 0.020 . 1 . . . . . 187 LEU H . 27947 1 879 . 1 1 187 187 LEU C C 13 177.113 0.3 . 1 . . . . . 187 LEU C . 27947 1 880 . 1 1 187 187 LEU CA C 13 54.696 0.3 . 1 . . . . . 187 LEU CA . 27947 1 881 . 1 1 187 187 LEU CB C 13 42.905 0.3 . 1 . . . . . 187 LEU CB . 27947 1 882 . 1 1 187 187 LEU N N 15 120.816 0.3 . 1 . . . . . 187 LEU N . 27947 1 883 . 1 1 188 188 LYS H H 1 8.497 0.020 . 1 . . . . . 188 LYS H . 27947 1 884 . 1 1 188 188 LYS C C 13 175.410 0.3 . 1 . . . . . 188 LYS C . 27947 1 885 . 1 1 188 188 LYS CA C 13 57.328 0.3 . 1 . . . . . 188 LYS CA . 27947 1 886 . 1 1 188 188 LYS CB C 13 33.386 0.3 . 1 . . . . . 188 LYS CB . 27947 1 887 . 1 1 188 188 LYS N N 15 123.550 0.3 . 1 . . . . . 188 LYS N . 27947 1 888 . 1 1 189 189 ASP H H 1 7.864 0.020 . 1 . . . . . 189 ASP H . 27947 1 889 . 1 1 189 189 ASP C C 13 176.024 0.3 . 1 . . . . . 189 ASP C . 27947 1 890 . 1 1 189 189 ASP CA C 13 55.852 0.3 . 1 . . . . . 189 ASP CA . 27947 1 891 . 1 1 189 189 ASP CB C 13 41.384 0.3 . 1 . . . . . 189 ASP CB . 27947 1 892 . 1 1 189 189 ASP N N 15 127.234 0.3 . 1 . . . . . 189 ASP N . 27947 1 stop_ save_