data_51825 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51825 _Entry.Title ; Solid-State NMR Assignment of Tsa1 Wild Type, a decameric Peroxiredoxin, in its reduced state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-06 _Entry.Accession_date 2023-02-06 _Entry.Last_release_date 2023-02-06 _Entry.Original_release_date 2023-02-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _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 Laura Troussicot . . . 0000-0001-8297-8886 51825 2 Alicia Vallet . . . . 51825 3 Mikael Molin . . . 0000-0002-3903-8503 51825 4 Bjorn Burmann . M. . 0000-0002-3135-7964 51825 5 Paul Schanda . . . 0000-0002-9350-7606 51825 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut de Biologie Structurale, Grenoble' . 51825 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51825 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 372 51825 '15N chemical shifts' 129 51825 '1H chemical shifts' 129 51825 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 . . 2023-05-24 2023-02-06 update BMRB 'update entry citation' 51825 1 . . 2023-04-26 2023-02-06 original author 'original release' 51825 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51825 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37140345 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Disulfide-Bond-Induced Structural Frustration and Dynamic Disorder in a Peroxiredoxin from MAS NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 145 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 10700 _Citation.Page_last 10711 _Citation.Year 2023 _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 Laura Troussicot L. . . . 51825 1 2 Alicia Vallet A. . . . 51825 1 3 Mikael Molin M. . . . 51825 1 4 Bjorn Burmann B. M. . . 51825 1 5 Paul Schanda P. . . . 51825 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51825 _Assembly.ID 1 _Assembly.Name 'Homodecameric TSA1' _Assembly.BMRB_code . _Assembly.Number_of_components 10 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 215900 _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 'TSA1, chain 1' 1 $entity_1 . . yes native no no . . . 51825 1 2 'TSA1, chain 2' 1 $entity_1 . . no native no no . . . 51825 1 3 'TSA1, chain 3' 1 $entity_1 . . no native no no . . . 51825 1 4 'TSA1, chain 4' 1 $entity_1 . . no native no no . . . 51825 1 5 'TSA1, chain 5' 1 $entity_1 . . no native no no . . . 51825 1 6 'TSA1, chain 6' 1 $entity_1 . . no native no no . . . 51825 1 7 'TSA1, chain 7' 1 $entity_1 . . no native no no . . . 51825 1 8 'TSA1, chain 8' 1 $entity_1 . . no native no no . . . 51825 1 9 'TSA1, chain 9' 1 $entity_1 . . no native no no . . . 51825 1 10 'TSA1, chain 10' 1 $entity_1 . . no native no no . . . 51825 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51825 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MVAQVQKQAPTFKKTAVVDG VFDEVSLDKYKGKYVVLAFI PLAFTFVCPTEIIAFSEAAK KFEEQGAQVLFASTDSEYSL LAWTNIPRKEGGLGPINIPL LADTNHSLSRDYGVLIEEEG VALRGLFIIDPKGVIRHITI NDLPVGRNVDEALRLVEAFQ WTDKNGTVLPCNWTPGAATI KPTVEDSKEYFEAANK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 196 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21590 _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 UNP P34760 . . . . . . . . . . . . . . . . 51825 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 . MET . 51825 1 2 . VAL . 51825 1 3 . ALA . 51825 1 4 . GLN . 51825 1 5 . VAL . 51825 1 6 . GLN . 51825 1 7 . LYS . 51825 1 8 . GLN . 51825 1 9 . ALA . 51825 1 10 . PRO . 51825 1 11 . THR . 51825 1 12 . PHE . 51825 1 13 . LYS . 51825 1 14 . LYS . 51825 1 15 . THR . 51825 1 16 . ALA . 51825 1 17 . VAL . 51825 1 18 . VAL . 51825 1 19 . ASP . 51825 1 20 . GLY . 51825 1 21 . VAL . 51825 1 22 . PHE . 51825 1 23 . ASP . 51825 1 24 . GLU . 51825 1 25 . VAL . 51825 1 26 . SER . 51825 1 27 . LEU . 51825 1 28 . ASP . 51825 1 29 . LYS . 51825 1 30 . TYR . 51825 1 31 . LYS . 51825 1 32 . GLY . 51825 1 33 . LYS . 51825 1 34 . TYR . 51825 1 35 . VAL . 51825 1 36 . VAL . 51825 1 37 . LEU . 51825 1 38 . ALA . 51825 1 39 . PHE . 51825 1 40 . ILE . 51825 1 41 . PRO . 51825 1 42 . LEU . 51825 1 43 . ALA . 51825 1 44 . PHE . 51825 1 45 . THR . 51825 1 46 . PHE . 51825 1 47 . VAL . 51825 1 48 . CYS . 51825 1 49 . PRO . 51825 1 50 . THR . 51825 1 51 . GLU . 51825 1 52 . ILE . 51825 1 53 . ILE . 51825 1 54 . ALA . 51825 1 55 . PHE . 51825 1 56 . SER . 51825 1 57 . GLU . 51825 1 58 . ALA . 51825 1 59 . ALA . 51825 1 60 . LYS . 51825 1 61 . LYS . 51825 1 62 . PHE . 51825 1 63 . GLU . 51825 1 64 . GLU . 51825 1 65 . GLN . 51825 1 66 . GLY . 51825 1 67 . ALA . 51825 1 68 . GLN . 51825 1 69 . VAL . 51825 1 70 . LEU . 51825 1 71 . PHE . 51825 1 72 . ALA . 51825 1 73 . SER . 51825 1 74 . THR . 51825 1 75 . ASP . 51825 1 76 . SER . 51825 1 77 . GLU . 51825 1 78 . TYR . 51825 1 79 . SER . 51825 1 80 . LEU . 51825 1 81 . LEU . 51825 1 82 . ALA . 51825 1 83 . TRP . 51825 1 84 . THR . 51825 1 85 . ASN . 51825 1 86 . ILE . 51825 1 87 . PRO . 51825 1 88 . ARG . 51825 1 89 . LYS . 51825 1 90 . GLU . 51825 1 91 . GLY . 51825 1 92 . GLY . 51825 1 93 . LEU . 51825 1 94 . GLY . 51825 1 95 . PRO . 51825 1 96 . ILE . 51825 1 97 . ASN . 51825 1 98 . ILE . 51825 1 99 . PRO . 51825 1 100 . LEU . 51825 1 101 . LEU . 51825 1 102 . ALA . 51825 1 103 . ASP . 51825 1 104 . THR . 51825 1 105 . ASN . 51825 1 106 . HIS . 51825 1 107 . SER . 51825 1 108 . LEU . 51825 1 109 . SER . 51825 1 110 . ARG . 51825 1 111 . ASP . 51825 1 112 . TYR . 51825 1 113 . GLY . 51825 1 114 . VAL . 51825 1 115 . LEU . 51825 1 116 . ILE . 51825 1 117 . GLU . 51825 1 118 . GLU . 51825 1 119 . GLU . 51825 1 120 . GLY . 51825 1 121 . VAL . 51825 1 122 . ALA . 51825 1 123 . LEU . 51825 1 124 . ARG . 51825 1 125 . GLY . 51825 1 126 . LEU . 51825 1 127 . PHE . 51825 1 128 . ILE . 51825 1 129 . ILE . 51825 1 130 . ASP . 51825 1 131 . PRO . 51825 1 132 . LYS . 51825 1 133 . GLY . 51825 1 134 . VAL . 51825 1 135 . ILE . 51825 1 136 . ARG . 51825 1 137 . HIS . 51825 1 138 . ILE . 51825 1 139 . THR . 51825 1 140 . ILE . 51825 1 141 . ASN . 51825 1 142 . ASP . 51825 1 143 . LEU . 51825 1 144 . PRO . 51825 1 145 . VAL . 51825 1 146 . GLY . 51825 1 147 . ARG . 51825 1 148 . ASN . 51825 1 149 . VAL . 51825 1 150 . ASP . 51825 1 151 . GLU . 51825 1 152 . ALA . 51825 1 153 . LEU . 51825 1 154 . ARG . 51825 1 155 . LEU . 51825 1 156 . VAL . 51825 1 157 . GLU . 51825 1 158 . ALA . 51825 1 159 . PHE . 51825 1 160 . GLN . 51825 1 161 . TRP . 51825 1 162 . THR . 51825 1 163 . ASP . 51825 1 164 . LYS . 51825 1 165 . ASN . 51825 1 166 . GLY . 51825 1 167 . THR . 51825 1 168 . VAL . 51825 1 169 . LEU . 51825 1 170 . PRO . 51825 1 171 . CYS . 51825 1 172 . ASN . 51825 1 173 . TRP . 51825 1 174 . THR . 51825 1 175 . PRO . 51825 1 176 . GLY . 51825 1 177 . ALA . 51825 1 178 . ALA . 51825 1 179 . THR . 51825 1 180 . ILE . 51825 1 181 . LYS . 51825 1 182 . PRO . 51825 1 183 . THR . 51825 1 184 . VAL . 51825 1 185 . GLU . 51825 1 186 . ASP . 51825 1 187 . SER . 51825 1 188 . LYS . 51825 1 189 . GLU . 51825 1 190 . TYR . 51825 1 191 . PHE . 51825 1 192 . GLU . 51825 1 193 . ALA . 51825 1 194 . ALA . 51825 1 195 . ASN . 51825 1 196 . LYS . 51825 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 . MET 1 1 51825 1 . VAL 2 2 51825 1 . ALA 3 3 51825 1 . GLN 4 4 51825 1 . VAL 5 5 51825 1 . GLN 6 6 51825 1 . LYS 7 7 51825 1 . GLN 8 8 51825 1 . ALA 9 9 51825 1 . PRO 10 10 51825 1 . THR 11 11 51825 1 . PHE 12 12 51825 1 . LYS 13 13 51825 1 . LYS 14 14 51825 1 . THR 15 15 51825 1 . ALA 16 16 51825 1 . VAL 17 17 51825 1 . VAL 18 18 51825 1 . ASP 19 19 51825 1 . GLY 20 20 51825 1 . VAL 21 21 51825 1 . PHE 22 22 51825 1 . ASP 23 23 51825 1 . GLU 24 24 51825 1 . VAL 25 25 51825 1 . SER 26 26 51825 1 . LEU 27 27 51825 1 . ASP 28 28 51825 1 . LYS 29 29 51825 1 . TYR 30 30 51825 1 . LYS 31 31 51825 1 . GLY 32 32 51825 1 . LYS 33 33 51825 1 . TYR 34 34 51825 1 . VAL 35 35 51825 1 . VAL 36 36 51825 1 . LEU 37 37 51825 1 . ALA 38 38 51825 1 . PHE 39 39 51825 1 . ILE 40 40 51825 1 . PRO 41 41 51825 1 . LEU 42 42 51825 1 . ALA 43 43 51825 1 . PHE 44 44 51825 1 . THR 45 45 51825 1 . PHE 46 46 51825 1 . VAL 47 47 51825 1 . CYS 48 48 51825 1 . PRO 49 49 51825 1 . THR 50 50 51825 1 . GLU 51 51 51825 1 . ILE 52 52 51825 1 . ILE 53 53 51825 1 . ALA 54 54 51825 1 . PHE 55 55 51825 1 . SER 56 56 51825 1 . GLU 57 57 51825 1 . ALA 58 58 51825 1 . ALA 59 59 51825 1 . LYS 60 60 51825 1 . LYS 61 61 51825 1 . PHE 62 62 51825 1 . GLU 63 63 51825 1 . GLU 64 64 51825 1 . GLN 65 65 51825 1 . GLY 66 66 51825 1 . ALA 67 67 51825 1 . GLN 68 68 51825 1 . VAL 69 69 51825 1 . LEU 70 70 51825 1 . PHE 71 71 51825 1 . ALA 72 72 51825 1 . SER 73 73 51825 1 . THR 74 74 51825 1 . ASP 75 75 51825 1 . SER 76 76 51825 1 . GLU 77 77 51825 1 . TYR 78 78 51825 1 . SER 79 79 51825 1 . LEU 80 80 51825 1 . LEU 81 81 51825 1 . ALA 82 82 51825 1 . TRP 83 83 51825 1 . THR 84 84 51825 1 . ASN 85 85 51825 1 . ILE 86 86 51825 1 . PRO 87 87 51825 1 . ARG 88 88 51825 1 . LYS 89 89 51825 1 . GLU 90 90 51825 1 . GLY 91 91 51825 1 . GLY 92 92 51825 1 . LEU 93 93 51825 1 . GLY 94 94 51825 1 . PRO 95 95 51825 1 . ILE 96 96 51825 1 . ASN 97 97 51825 1 . ILE 98 98 51825 1 . PRO 99 99 51825 1 . LEU 100 100 51825 1 . LEU 101 101 51825 1 . ALA 102 102 51825 1 . ASP 103 103 51825 1 . THR 104 104 51825 1 . ASN 105 105 51825 1 . HIS 106 106 51825 1 . SER 107 107 51825 1 . LEU 108 108 51825 1 . SER 109 109 51825 1 . ARG 110 110 51825 1 . ASP 111 111 51825 1 . TYR 112 112 51825 1 . GLY 113 113 51825 1 . VAL 114 114 51825 1 . LEU 115 115 51825 1 . ILE 116 116 51825 1 . GLU 117 117 51825 1 . GLU 118 118 51825 1 . GLU 119 119 51825 1 . GLY 120 120 51825 1 . VAL 121 121 51825 1 . ALA 122 122 51825 1 . LEU 123 123 51825 1 . ARG 124 124 51825 1 . GLY 125 125 51825 1 . LEU 126 126 51825 1 . PHE 127 127 51825 1 . ILE 128 128 51825 1 . ILE 129 129 51825 1 . ASP 130 130 51825 1 . PRO 131 131 51825 1 . LYS 132 132 51825 1 . GLY 133 133 51825 1 . VAL 134 134 51825 1 . ILE 135 135 51825 1 . ARG 136 136 51825 1 . HIS 137 137 51825 1 . ILE 138 138 51825 1 . THR 139 139 51825 1 . ILE 140 140 51825 1 . ASN 141 141 51825 1 . ASP 142 142 51825 1 . LEU 143 143 51825 1 . PRO 144 144 51825 1 . VAL 145 145 51825 1 . GLY 146 146 51825 1 . ARG 147 147 51825 1 . ASN 148 148 51825 1 . VAL 149 149 51825 1 . ASP 150 150 51825 1 . GLU 151 151 51825 1 . ALA 152 152 51825 1 . LEU 153 153 51825 1 . ARG 154 154 51825 1 . LEU 155 155 51825 1 . VAL 156 156 51825 1 . GLU 157 157 51825 1 . ALA 158 158 51825 1 . PHE 159 159 51825 1 . GLN 160 160 51825 1 . TRP 161 161 51825 1 . THR 162 162 51825 1 . ASP 163 163 51825 1 . LYS 164 164 51825 1 . ASN 165 165 51825 1 . GLY 166 166 51825 1 . THR 167 167 51825 1 . VAL 168 168 51825 1 . LEU 169 169 51825 1 . PRO 170 170 51825 1 . CYS 171 171 51825 1 . ASN 172 172 51825 1 . TRP 173 173 51825 1 . THR 174 174 51825 1 . PRO 175 175 51825 1 . GLY 176 176 51825 1 . ALA 177 177 51825 1 . ALA 178 178 51825 1 . THR 179 179 51825 1 . ILE 180 180 51825 1 . LYS 181 181 51825 1 . PRO 182 182 51825 1 . THR 183 183 51825 1 . VAL 184 184 51825 1 . GLU 185 185 51825 1 . ASP 186 186 51825 1 . SER 187 187 51825 1 . LYS 188 188 51825 1 . GLU 189 189 51825 1 . TYR 190 190 51825 1 . PHE 191 191 51825 1 . GLU 192 192 51825 1 . ALA 193 193 51825 1 . ALA 194 194 51825 1 . ASN 195 195 51825 1 . LYS 196 196 51825 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51825 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . TSA1 . 51825 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51825 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET19b . . . 51825 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51825 _Sample.ID 1 _Sample.Name Tsa1_WT_ReducedState _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '2.1 mg protein sample was reduced with 5mM DTT before to be sedimented into a 1.3 mm rotor using ultracentrifugation' _Sample.Aggregate_sample_number 1 _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 Homodecameric_TSA1_Native '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 2.1 . . mg . . . . 51825 1 2 'Phosphate buffer' 'natural abundance' . . . . . . 0.05 . . M . . . . 51825 1 3 DTT 'natural abundance' . . . . . . 0.005 . . M . . . . 51825 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 51825 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Phosphate buffer pH 7.4 + 5 mM DTT - 298K' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 51825 1 pH 7.4 . pH 51825 1 pressure 1 . atm 51825 1 temperature 298 . K 51825 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51825 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51825 1 'data analysis' . 51825 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51825 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51825 2 processing . 51825 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51825 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51825 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D hNH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51825 1 2 '3D hCONH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51825 1 3 '3D hCOcaNH_horror' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51825 1 4 '3D hCANH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51825 1 5 '3D hCAcoNH_BSH-CP' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51825 1 6 '3D hcaCBcaNH_noD' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51825 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51825 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51825 1 H 1 water protons . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51825 1 N 15 water protons . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51825 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51825 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Tsa1_WT_Red_ss_CS _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D hNH' . . . 51825 1 2 '3D hCONH' . . . 51825 1 3 '3D hCOcaNH_horror' . . . 51825 1 4 '3D hCANH' . . . 51825 1 5 '3D hCAcoNH_BSH-CP' . . . 51825 1 6 '3D hcaCBcaNH_noD' . . . 51825 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51825 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 5 5 VAL H H 1 9.212704028 0.01188923073 . . . . . . . 5 VAL H . 51825 1 2 . 1 . 1 5 5 VAL C C 13 174.9792432 0 . . . . . . . 5 VAL C . 51825 1 3 . 1 . 1 5 5 VAL CA C 13 65.51813125 0 . . . . . . . 5 VAL CA . 51825 1 4 . 1 . 1 5 5 VAL CB C 13 30.63109597 0 . . . . . . . 5 VAL CB . 51825 1 5 . 1 . 1 5 5 VAL N N 15 124.2883295 0.05739450038 . . . . . . . 5 VAL N . 51825 1 6 . 1 . 1 6 6 GLN H H 1 8.710163735 0.01102612781 . . . . . . . 6 GLN H . 51825 1 7 . 1 . 1 6 6 GLN C C 13 174.4324268 0 . . . . . . . 6 GLN C . 51825 1 8 . 1 . 1 6 6 GLN CA C 13 60.35797669 0 . . . . . . . 6 GLN CA . 51825 1 9 . 1 . 1 6 6 GLN CB C 13 28.30221914 0 . . . . . . . 6 GLN CB . 51825 1 10 . 1 . 1 6 6 GLN N N 15 113.9509426 0.03629444486 . . . . . . . 6 GLN N . 51825 1 11 . 1 . 1 7 7 LYS H H 1 7.943106874 0.0104493808 . . . . . . . 7 LYS H . 51825 1 12 . 1 . 1 7 7 LYS C C 13 175.3176505 0 . . . . . . . 7 LYS C . 51825 1 13 . 1 . 1 7 7 LYS CA C 13 54.34577478 0 . . . . . . . 7 LYS CA . 51825 1 14 . 1 . 1 7 7 LYS CB C 13 34.0599494 0 . . . . . . . 7 LYS CB . 51825 1 15 . 1 . 1 7 7 LYS N N 15 118.8892799 0.04542547777 . . . . . . . 7 LYS N . 51825 1 16 . 1 . 1 8 8 GLN H H 1 8.480759375 0.0106857251 . . . . . . . 8 GLN H . 51825 1 17 . 1 . 1 8 8 GLN C C 13 176.2723488 0 . . . . . . . 8 GLN C . 51825 1 18 . 1 . 1 8 8 GLN CA C 13 56.55051069 0 . . . . . . . 8 GLN CA . 51825 1 19 . 1 . 1 8 8 GLN CB C 13 28.91855578 0 . . . . . . . 8 GLN CB . 51825 1 20 . 1 . 1 8 8 GLN N N 15 119.504897 0.0443546504 . . . . . . . 8 GLN N . 51825 1 21 . 1 . 1 9 9 ALA H H 1 9.439743419 0.0155931805 . . . . . . . 9 ALA H . 51825 1 22 . 1 . 1 9 9 ALA C C 13 174.793921 0 . . . . . . . 9 ALA C . 51825 1 23 . 1 . 1 9 9 ALA CA C 13 50.954272 0 . . . . . . . 9 ALA CA . 51825 1 24 . 1 . 1 9 9 ALA CB C 13 17.91837567 0 . . . . . . . 9 ALA CB . 51825 1 25 . 1 . 1 9 9 ALA N N 15 130.8621497 0.02725585526 . . . . . . . 9 ALA N . 51825 1 26 . 1 . 1 11 11 THR H H 1 8.106575709 0.008807573836 . . . . . . . 11 THR H . 51825 1 27 . 1 . 1 11 11 THR C C 13 173.1483991 0 . . . . . . . 11 THR C . 51825 1 28 . 1 . 1 11 11 THR CA C 13 62.72260379 0 . . . . . . . 11 THR CA . 51825 1 29 . 1 . 1 11 11 THR CB C 13 70.37510961 0 . . . . . . . 11 THR CB . 51825 1 30 . 1 . 1 11 11 THR N N 15 116.3007432 0.06325547385 . . . . . . . 11 THR N . 51825 1 31 . 1 . 1 12 12 PHE H H 1 7.116784551 0.00864193869 . . . . . . . 12 PHE H . 51825 1 32 . 1 . 1 12 12 PHE C C 13 172.7703276 0 . . . . . . . 12 PHE C . 51825 1 33 . 1 . 1 12 12 PHE CA C 13 56.50956489 0 . . . . . . . 12 PHE CA . 51825 1 34 . 1 . 1 12 12 PHE CB C 13 42.84523988 0 . . . . . . . 12 PHE CB . 51825 1 35 . 1 . 1 12 12 PHE N N 15 113.8766612 0.01676989897 . . . . . . . 12 PHE N . 51825 1 36 . 1 . 1 13 13 LYS H H 1 8.697951181 0.01156035428 . . . . . . . 13 LYS H . 51825 1 37 . 1 . 1 13 13 LYS C C 13 174.5865928 0 . . . . . . . 13 LYS C . 51825 1 38 . 1 . 1 13 13 LYS CA C 13 57.61316112 0 . . . . . . . 13 LYS CA . 51825 1 39 . 1 . 1 13 13 LYS CB C 13 33.93731013 0 . . . . . . . 13 LYS CB . 51825 1 40 . 1 . 1 13 13 LYS N N 15 121.1001254 0.1257925145 . . . . . . . 13 LYS N . 51825 1 41 . 1 . 1 14 14 LYS H H 1 8.838765549 0.01139882722 . . . . . . . 14 LYS H . 51825 1 42 . 1 . 1 14 14 LYS C C 13 174.5981145 0 . . . . . . . 14 LYS C . 51825 1 43 . 1 . 1 14 14 LYS CA C 13 53.07858682 0 . . . . . . . 14 LYS CA . 51825 1 44 . 1 . 1 14 14 LYS CB C 13 37.61133255 0 . . . . . . . 14 LYS CB . 51825 1 45 . 1 . 1 14 14 LYS N N 15 123.7091278 0.0603051642 . . . . . . . 14 LYS N . 51825 1 46 . 1 . 1 15 15 THR H H 1 8.950000689 0.004303525922 . . . . . . . 15 THR H . 51825 1 47 . 1 . 1 15 15 THR C C 13 170.7224925 0.01696064543 . . . . . . . 15 THR C . 51825 1 48 . 1 . 1 15 15 THR CA C 13 64.98552775 0 . . . . . . . 15 THR CA . 51825 1 49 . 1 . 1 15 15 THR CB C 13 69.03712637 0 . . . . . . . 15 THR CB . 51825 1 50 . 1 . 1 15 15 THR N N 15 120.2934293 0.06187701434 . . . . . . . 15 THR N . 51825 1 51 . 1 . 1 16 16 ALA H H 1 9.022226363 0.01624494087 . . . . . . . 16 ALA H . 51825 1 52 . 1 . 1 16 16 ALA C C 13 175.1277687 0 . . . . . . . 16 ALA C . 51825 1 53 . 1 . 1 16 16 ALA CA C 13 49.68565632 0.01224480521 . . . . . . . 16 ALA CA . 51825 1 54 . 1 . 1 16 16 ALA CB C 13 25.27475485 0 . . . . . . . 16 ALA CB . 51825 1 55 . 1 . 1 16 16 ALA N N 15 127.1640771 0.0635810506 . . . . . . . 16 ALA N . 51825 1 56 . 1 . 1 17 17 VAL H H 1 9.082746771 0.01195556161 . . . . . . . 17 VAL H . 51825 1 57 . 1 . 1 17 17 VAL C C 13 176.1364349 0 . . . . . . . 17 VAL C . 51825 1 58 . 1 . 1 17 17 VAL CA C 13 62.68316039 0 . . . . . . . 17 VAL CA . 51825 1 59 . 1 . 1 17 17 VAL CB C 13 32.67247172 0 . . . . . . . 17 VAL CB . 51825 1 60 . 1 . 1 17 17 VAL N N 15 119.5519262 0.01130142123 . . . . . . . 17 VAL N . 51825 1 61 . 1 . 1 18 18 VAL H H 1 9.357170727 0.01310473027 . . . . . . . 18 VAL H . 51825 1 62 . 1 . 1 18 18 VAL C C 13 174.0680188 0 . . . . . . . 18 VAL C . 51825 1 63 . 1 . 1 18 18 VAL CA C 13 62.34861924 0 . . . . . . . 18 VAL CA . 51825 1 64 . 1 . 1 18 18 VAL CB C 13 34.55205346 0 . . . . . . . 18 VAL CB . 51825 1 65 . 1 . 1 18 18 VAL N N 15 129.8981992 0.041313589 . . . . . . . 18 VAL N . 51825 1 66 . 1 . 1 19 19 ASP H H 1 9.188590067 0.01460309577 . . . . . . . 19 ASP H . 51825 1 67 . 1 . 1 19 19 ASP C C 13 175.5683534 0 . . . . . . . 19 ASP C . 51825 1 68 . 1 . 1 19 19 ASP CA C 13 56.02459504 0 . . . . . . . 19 ASP CA . 51825 1 69 . 1 . 1 19 19 ASP CB C 13 40.18012053 0 . . . . . . . 19 ASP CB . 51825 1 70 . 1 . 1 19 19 ASP N N 15 128.0441722 0.04788209581 . . . . . . . 19 ASP N . 51825 1 71 . 1 . 1 20 20 GLY H H 1 8.375824877 0.01123672966 . . . . . . . 20 GLY H . 51825 1 72 . 1 . 1 20 20 GLY C C 13 171.8232189 0 . . . . . . . 20 GLY C . 51825 1 73 . 1 . 1 20 20 GLY CA C 13 46.22238857 0.03626717375 . . . . . . . 20 GLY CA . 51825 1 74 . 1 . 1 20 20 GLY N N 15 101.6553461 0.03870523942 . . . . . . . 20 GLY N . 51825 1 75 . 1 . 1 21 21 VAL H H 1 7.552257109 0.009027735438 . . . . . . . 21 VAL H . 51825 1 76 . 1 . 1 21 21 VAL C C 13 172.973415 0 . . . . . . . 21 VAL C . 51825 1 77 . 1 . 1 21 21 VAL CA C 13 59.7278283 0 . . . . . . . 21 VAL CA . 51825 1 78 . 1 . 1 21 21 VAL CB C 13 35.51570968 0 . . . . . . . 21 VAL CB . 51825 1 79 . 1 . 1 21 21 VAL N N 15 114.4869483 0.04067409198 . . . . . . . 21 VAL N . 51825 1 80 . 1 . 1 22 22 PHE H H 1 7.873701347 0.005881451006 . . . . . . . 22 PHE H . 51825 1 81 . 1 . 1 22 22 PHE C C 13 175.4104643 0 . . . . . . . 22 PHE C . 51825 1 82 . 1 . 1 22 22 PHE CA C 13 54.47056762 0 . . . . . . . 22 PHE CA . 51825 1 83 . 1 . 1 22 22 PHE CB C 13 39.03139486 0 . . . . . . . 22 PHE CB . 51825 1 84 . 1 . 1 22 22 PHE N N 15 117.4265623 0.05284172718 . . . . . . . 22 PHE N . 51825 1 85 . 1 . 1 23 23 ASP H H 1 9.407626869 0.01444531476 . . . . . . . 23 ASP H . 51825 1 86 . 1 . 1 23 23 ASP C C 13 173.6842211 0 . . . . . . . 23 ASP C . 51825 1 87 . 1 . 1 23 23 ASP CA C 13 53.28415651 0 . . . . . . . 23 ASP CA . 51825 1 88 . 1 . 1 23 23 ASP CB C 13 45.47021126 0 . . . . . . . 23 ASP CB . 51825 1 89 . 1 . 1 23 23 ASP N N 15 123.1714892 0.05783864834 . . . . . . . 23 ASP N . 51825 1 90 . 1 . 1 24 24 GLU H H 1 8.772602721 0.01175598109 . . . . . . . 24 GLU H . 51825 1 91 . 1 . 1 24 24 GLU C C 13 175.2073768 0 . . . . . . . 24 GLU C . 51825 1 92 . 1 . 1 24 24 GLU CA C 13 56.61975551 0 . . . . . . . 24 GLU CA . 51825 1 93 . 1 . 1 24 24 GLU CB C 13 32.30291049 0 . . . . . . . 24 GLU CB . 51825 1 94 . 1 . 1 24 24 GLU N N 15 122.2458789 0.09945330683 . . . . . . . 24 GLU N . 51825 1 95 . 1 . 1 25 25 VAL H H 1 9.184323412 0.01015967242 . . . . . . . 25 VAL H . 51825 1 96 . 1 . 1 25 25 VAL C C 13 172.1108059 0 . . . . . . . 25 VAL C . 51825 1 97 . 1 . 1 25 25 VAL CA C 13 62.19665199 0 . . . . . . . 25 VAL CA . 51825 1 98 . 1 . 1 25 25 VAL CB C 13 35.15014815 0 . . . . . . . 25 VAL CB . 51825 1 99 . 1 . 1 25 25 VAL N N 15 122.889855 0.05607110318 . . . . . . . 25 VAL N . 51825 1 100 . 1 . 1 26 26 SER H H 1 6.999576663 0.01298287785 . . . . . . . 26 SER H . 51825 1 101 . 1 . 1 26 26 SER C C 13 173.4099744 0 . . . . . . . 26 SER C . 51825 1 102 . 1 . 1 26 26 SER CA C 13 56.18865102 0 . . . . . . . 26 SER CA . 51825 1 103 . 1 . 1 26 26 SER CB C 13 66.84180854 0 . . . . . . . 26 SER CB . 51825 1 104 . 1 . 1 26 26 SER N N 15 116.3180865 0.06153625226 . . . . . . . 26 SER N . 51825 1 105 . 1 . 1 27 27 LEU H H 1 7.528723798 0.006002146995 . . . . . . . 27 LEU H . 51825 1 106 . 1 . 1 27 27 LEU C C 13 178.2460047 0 . . . . . . . 27 LEU C . 51825 1 107 . 1 . 1 27 27 LEU CA C 13 58.77339316 0 . . . . . . . 27 LEU CA . 51825 1 108 . 1 . 1 27 27 LEU CB C 13 40.08222556 0 . . . . . . . 27 LEU CB . 51825 1 109 . 1 . 1 27 27 LEU N N 15 121.4555286 0.07647746594 . . . . . . . 27 LEU N . 51825 1 110 . 1 . 1 28 28 ASP H H 1 7.873662177 0.01147746514 . . . . . . . 28 ASP H . 51825 1 111 . 1 . 1 28 28 ASP C C 13 176.2593723 0 . . . . . . . 28 ASP C . 51825 1 112 . 1 . 1 28 28 ASP CA C 13 56.35907814 0 . . . . . . . 28 ASP CA . 51825 1 113 . 1 . 1 28 28 ASP CB C 13 40.5027456 0 . . . . . . . 28 ASP CB . 51825 1 114 . 1 . 1 28 28 ASP N N 15 115.3738671 0.1165611156 . . . . . . . 28 ASP N . 51825 1 115 . 1 . 1 29 29 LYS H H 1 7.127613634 0.01805300346 . . . . . . . 29 LYS H . 51825 1 116 . 1 . 1 29 29 LYS C C 13 176.2712637 0 . . . . . . . 29 LYS C . 51825 1 117 . 1 . 1 29 29 LYS CA C 13 58.37904461 0 . . . . . . . 29 LYS CA . 51825 1 118 . 1 . 1 29 29 LYS CB C 13 32.37964629 0 . . . . . . . 29 LYS CB . 51825 1 119 . 1 . 1 29 29 LYS N N 15 119.5439934 0.02070042699 . . . . . . . 29 LYS N . 51825 1 120 . 1 . 1 30 30 TYR H H 1 7.221836938 0.01380609744 . . . . . . . 30 TYR H . 51825 1 121 . 1 . 1 30 30 TYR C C 13 173.5183885 0 . . . . . . . 30 TYR C . 51825 1 122 . 1 . 1 30 30 TYR CA C 13 56.41014717 0 . . . . . . . 30 TYR CA . 51825 1 123 . 1 . 1 30 30 TYR CB C 13 38.25082495 0 . . . . . . . 30 TYR CB . 51825 1 124 . 1 . 1 30 30 TYR N N 15 116.875249 0.05083089956 . . . . . . . 30 TYR N . 51825 1 125 . 1 . 1 31 31 LYS H H 1 6.87273647 0.007796359362 . . . . . . . 31 LYS H . 51825 1 126 . 1 . 1 31 31 LYS C C 13 177.3397949 0 . . . . . . . 31 LYS C . 51825 1 127 . 1 . 1 31 31 LYS CA C 13 58.65712098 0 . . . . . . . 31 LYS CA . 51825 1 128 . 1 . 1 31 31 LYS CB C 13 32.22956858 0 . . . . . . . 31 LYS CB . 51825 1 129 . 1 . 1 31 31 LYS N N 15 120.0741282 0.04590918794 . . . . . . . 31 LYS N . 51825 1 130 . 1 . 1 32 32 GLY H H 1 9.067051573 0.01305251977 . . . . . . . 32 GLY H . 51825 1 131 . 1 . 1 32 32 GLY C C 13 172.6979985 0 . . . . . . . 32 GLY C . 51825 1 132 . 1 . 1 32 32 GLY CA C 13 45.95729506 0.01511477132 . . . . . . . 32 GLY CA . 51825 1 133 . 1 . 1 32 32 GLY N N 15 112.5731639 0.05149142253 . . . . . . . 32 GLY N . 51825 1 134 . 1 . 1 33 33 LYS H H 1 8.228071864 0.01869583751 . . . . . . . 33 LYS H . 51825 1 135 . 1 . 1 33 33 LYS C C 13 176.0133585 0 . . . . . . . 33 LYS C . 51825 1 136 . 1 . 1 33 33 LYS CA C 13 55.31787461 0 . . . . . . . 33 LYS CA . 51825 1 137 . 1 . 1 33 33 LYS CB C 13 34.01010182 0 . . . . . . . 33 LYS CB . 51825 1 138 . 1 . 1 33 33 LYS N N 15 120.1805952 0.07876585858 . . . . . . . 33 LYS N . 51825 1 139 . 1 . 1 45 45 THR C C 13 174.766402 0 . . . . . . . 45 THR C . 51825 1 140 . 1 . 1 45 45 THR CA C 13 61.36431888 0 . . . . . . . 45 THR CA . 51825 1 141 . 1 . 1 45 45 THR CB C 13 68.21659924 0 . . . . . . . 45 THR CB . 51825 1 142 . 1 . 1 45 45 THR N N 15 102.8074689 0.03616855238 . . . . . . . 45 THR N . 51825 1 143 . 1 . 1 46 46 PHE H H 1 7.056786931 0.006407137552 . . . . . . . 46 PHE H . 51825 1 144 . 1 . 1 46 46 PHE C C 13 173.2330975 0 . . . . . . . 46 PHE C . 51825 1 145 . 1 . 1 46 46 PHE CA C 13 61.27878249 0 . . . . . . . 46 PHE CA . 51825 1 146 . 1 . 1 46 46 PHE CB C 13 41.3483585 0 . . . . . . . 46 PHE CB . 51825 1 147 . 1 . 1 46 46 PHE N N 15 116.8289939 0.03538590623 . . . . . . . 46 PHE N . 51825 1 148 . 1 . 1 47 47 VAL H H 1 9.091439564 0.01248102678 . . . . . . . 47 VAL H . 51825 1 149 . 1 . 1 47 47 VAL C C 13 179.5737568 0 . . . . . . . 47 VAL C . 51825 1 150 . 1 . 1 47 47 VAL CA C 13 66.90393089 0 . . . . . . . 47 VAL CA . 51825 1 151 . 1 . 1 47 47 VAL CB C 13 32.68777759 0 . . . . . . . 47 VAL CB . 51825 1 152 . 1 . 1 47 47 VAL N N 15 119.5417348 0.06102516197 . . . . . . . 47 VAL N . 51825 1 153 . 1 . 1 50 50 THR H H 1 7.085450979 0.006244600901 . . . . . . . 50 THR H . 51825 1 154 . 1 . 1 50 50 THR C C 13 176.8320764 0 . . . . . . . 50 THR C . 51825 1 155 . 1 . 1 50 50 THR CA C 13 65.51507999 0 . . . . . . . 50 THR CA . 51825 1 156 . 1 . 1 50 50 THR CB C 13 69.69424983 0 . . . . . . . 50 THR CB . 51825 1 157 . 1 . 1 50 50 THR N N 15 106.1042888 0.04923478779 . . . . . . . 50 THR N . 51825 1 158 . 1 . 1 53 53 ILE H H 1 8.30619344 0.02069894678 . . . . . . . 53 ILE H . 51825 1 159 . 1 . 1 53 53 ILE C C 13 176.3961724 0 . . . . . . . 53 ILE C . 51825 1 160 . 1 . 1 53 53 ILE CA C 13 66.83694705 0 . . . . . . . 53 ILE CA . 51825 1 161 . 1 . 1 53 53 ILE CB C 13 38.65291035 0 . . . . . . . 53 ILE CB . 51825 1 162 . 1 . 1 53 53 ILE N N 15 117.0039898 0.03145488877 . . . . . . . 53 ILE N . 51825 1 163 . 1 . 1 54 54 ALA H H 1 7.296541488 0.01006003204 . . . . . . . 54 ALA H . 51825 1 164 . 1 . 1 54 54 ALA C C 13 180.9290687 0 . . . . . . . 54 ALA C . 51825 1 165 . 1 . 1 54 54 ALA CA C 13 56.11327718 0 . . . . . . . 54 ALA CA . 51825 1 166 . 1 . 1 54 54 ALA CB C 13 18.82561263 0 . . . . . . . 54 ALA CB . 51825 1 167 . 1 . 1 54 54 ALA N N 15 119.3565739 0.06697883781 . . . . . . . 54 ALA N . 51825 1 168 . 1 . 1 55 55 PHE H H 1 8.480910019 0.007362281372 . . . . . . . 55 PHE H . 51825 1 169 . 1 . 1 55 55 PHE C C 13 176.4344352 0 . . . . . . . 55 PHE C . 51825 1 170 . 1 . 1 55 55 PHE CA C 13 63.4898136 0 . . . . . . . 55 PHE CA . 51825 1 171 . 1 . 1 55 55 PHE CB C 13 39.36937898 0 . . . . . . . 55 PHE CB . 51825 1 172 . 1 . 1 55 55 PHE N N 15 116.0540666 0.04364121782 . . . . . . . 55 PHE N . 51825 1 173 . 1 . 1 56 56 SER H H 1 8.677958026 0.00973961488 . . . . . . . 56 SER H . 51825 1 174 . 1 . 1 56 56 SER C C 13 178.9770733 0 . . . . . . . 56 SER C . 51825 1 175 . 1 . 1 56 56 SER CA C 13 62.74333583 0 . . . . . . . 56 SER CA . 51825 1 176 . 1 . 1 56 56 SER CB C 13 64.00547115 0 . . . . . . . 56 SER CB . 51825 1 177 . 1 . 1 56 56 SER N N 15 112.9647877 0.04193536068 . . . . . . . 56 SER N . 51825 1 178 . 1 . 1 57 57 GLU H H 1 9.04206088 0.006015232421 . . . . . . . 57 GLU H . 51825 1 179 . 1 . 1 57 57 GLU C C 13 176.9780624 0 . . . . . . . 57 GLU C . 51825 1 180 . 1 . 1 57 57 GLU CA C 13 59.38023996 0 . . . . . . . 57 GLU CA . 51825 1 181 . 1 . 1 57 57 GLU CB C 13 29.60044117 0 . . . . . . . 57 GLU CB . 51825 1 182 . 1 . 1 57 57 GLU N N 15 119.8465787 0.0000013487 . . . . . . . 57 GLU N . 51825 1 183 . 1 . 1 58 58 ALA H H 1 7.238945453 0.01350271808 . . . . . . . 58 ALA H . 51825 1 184 . 1 . 1 58 58 ALA C C 13 177.101681 0 . . . . . . . 58 ALA C . 51825 1 185 . 1 . 1 58 58 ALA CA C 13 52.34116114 0 . . . . . . . 58 ALA CA . 51825 1 186 . 1 . 1 58 58 ALA CB C 13 20.047501 0 . . . . . . . 58 ALA CB . 51825 1 187 . 1 . 1 58 58 ALA N N 15 119.1634264 0.03971463928 . . . . . . . 58 ALA N . 51825 1 188 . 1 . 1 59 59 ALA H H 1 7.812466181 0.008644152675 . . . . . . . 59 ALA H . 51825 1 189 . 1 . 1 59 59 ALA C C 13 179.0660382 0 . . . . . . . 59 ALA C . 51825 1 190 . 1 . 1 59 59 ALA CA C 13 58.06081582 0 . . . . . . . 59 ALA CA . 51825 1 191 . 1 . 1 59 59 ALA CB C 13 18.84738448 0 . . . . . . . 59 ALA CB . 51825 1 192 . 1 . 1 59 59 ALA N N 15 124.6902756 0.047926787 . . . . . . . 59 ALA N . 51825 1 193 . 1 . 1 60 60 LYS H H 1 8.693071313 0.01149833175 . . . . . . . 60 LYS H . 51825 1 194 . 1 . 1 60 60 LYS C C 13 178.1116775 0 . . . . . . . 60 LYS C . 51825 1 195 . 1 . 1 60 60 LYS CA C 13 59.39364313 0 . . . . . . . 60 LYS CA . 51825 1 196 . 1 . 1 60 60 LYS CB C 13 31.84569029 0 . . . . . . . 60 LYS CB . 51825 1 197 . 1 . 1 60 60 LYS N N 15 116.5916006 0.07307019429 . . . . . . . 60 LYS N . 51825 1 198 . 1 . 1 61 61 LYS H H 1 7.696335912 0.007411891821 . . . . . . . 61 LYS H . 51825 1 199 . 1 . 1 61 61 LYS C C 13 179.4722131 0 . . . . . . . 61 LYS C . 51825 1 200 . 1 . 1 61 61 LYS CA C 13 59.56905485 0 . . . . . . . 61 LYS CA . 51825 1 201 . 1 . 1 61 61 LYS CB C 13 31.7265988 0 . . . . . . . 61 LYS CB . 51825 1 202 . 1 . 1 61 61 LYS N N 15 119.5088221 0.1105802011 . . . . . . . 61 LYS N . 51825 1 203 . 1 . 1 62 62 PHE H H 1 7.662034169 0.003922858973 . . . . . . . 62 PHE H . 51825 1 204 . 1 . 1 62 62 PHE C C 13 178.0126767 0 . . . . . . . 62 PHE C . 51825 1 205 . 1 . 1 62 62 PHE CA C 13 63.75514232 0 . . . . . . . 62 PHE CA . 51825 1 206 . 1 . 1 62 62 PHE CB C 13 40.36108572 0 . . . . . . . 62 PHE CB . 51825 1 207 . 1 . 1 62 62 PHE N N 15 118.5188857 0.0000013487 . . . . . . . 62 PHE N . 51825 1 208 . 1 . 1 63 63 GLU H H 1 8.846195021 0.0124037796 . . . . . . . 63 GLU H . 51825 1 209 . 1 . 1 63 63 GLU C C 13 180.6362209 0 . . . . . . . 63 GLU C . 51825 1 210 . 1 . 1 63 63 GLU CA C 13 60.5908057 0 . . . . . . . 63 GLU CA . 51825 1 211 . 1 . 1 63 63 GLU CB C 13 29.76934069 0 . . . . . . . 63 GLU CB . 51825 1 212 . 1 . 1 63 63 GLU N N 15 121.9994567 0.09297885932 . . . . . . . 63 GLU N . 51825 1 213 . 1 . 1 64 64 GLU H H 1 8.37692304 0.006695161496 . . . . . . . 64 GLU H . 51825 1 214 . 1 . 1 64 64 GLU C C 13 176.8320764 0 . . . . . . . 64 GLU C . 51825 1 215 . 1 . 1 64 64 GLU CA C 13 59.53910901 0 . . . . . . . 64 GLU CA . 51825 1 216 . 1 . 1 64 64 GLU CB C 13 29.7698431 0 . . . . . . . 64 GLU CB . 51825 1 217 . 1 . 1 64 64 GLU N N 15 120.5649828 0.06520940959 . . . . . . . 64 GLU N . 51825 1 218 . 1 . 1 65 65 GLN H H 1 7.226326492 0.005700563506 . . . . . . . 65 GLN H . 51825 1 219 . 1 . 1 65 65 GLN C C 13 174.4389851 0 . . . . . . . 65 GLN C . 51825 1 220 . 1 . 1 65 65 GLN CA C 13 54.34911154 0 . . . . . . . 65 GLN CA . 51825 1 221 . 1 . 1 65 65 GLN CB C 13 27.75335002 0 . . . . . . . 65 GLN CB . 51825 1 222 . 1 . 1 65 65 GLN N N 15 115.0977577 0.0610628478 . . . . . . . 65 GLN N . 51825 1 223 . 1 . 1 66 66 GLY H H 1 7.955008532 0.01088782545 . . . . . . . 66 GLY H . 51825 1 224 . 1 . 1 66 66 GLY C C 13 172.973415 0 . . . . . . . 66 GLY C . 51825 1 225 . 1 . 1 66 66 GLY CA C 13 47.34336574 0.02359253492 . . . . . . . 66 GLY CA . 51825 1 226 . 1 . 1 66 66 GLY N N 15 105.7971876 0.07111162824 . . . . . . . 66 GLY N . 51825 1 227 . 1 . 1 67 67 ALA H H 1 8.331529658 0.008344963421 . . . . . . . 67 ALA H . 51825 1 228 . 1 . 1 67 67 ALA C C 13 174.8009567 0 . . . . . . . 67 ALA C . 51825 1 229 . 1 . 1 67 67 ALA CA C 13 49.78417995 0 . . . . . . . 67 ALA CA . 51825 1 230 . 1 . 1 67 67 ALA CB C 13 24.05179025 0 . . . . . . . 67 ALA CB . 51825 1 231 . 1 . 1 67 67 ALA N N 15 120.2514138 0.04394375857 . . . . . . . 67 ALA N . 51825 1 232 . 1 . 1 68 68 GLN H H 1 8.736980579 0.01217639722 . . . . . . . 68 GLN H . 51825 1 233 . 1 . 1 68 68 GLN C C 13 172.973415 0 . . . . . . . 68 GLN C . 51825 1 234 . 1 . 1 68 68 GLN CA C 13 53.87083606 0 . . . . . . . 68 GLN CA . 51825 1 235 . 1 . 1 68 68 GLN CB C 13 31.97249222 0 . . . . . . . 68 GLN CB . 51825 1 236 . 1 . 1 68 68 GLN N N 15 120.927776 0.08494803195 . . . . . . . 68 GLN N . 51825 1 237 . 1 . 1 69 69 VAL H H 1 8.500646855 0.01494904981 . . . . . . . 69 VAL H . 51825 1 238 . 1 . 1 69 69 VAL C C 13 173.6563262 0 . . . . . . . 69 VAL C . 51825 1 239 . 1 . 1 69 69 VAL CA C 13 61.95411361 0 . . . . . . . 69 VAL CA . 51825 1 240 . 1 . 1 69 69 VAL CB C 13 32.20784666 0 . . . . . . . 69 VAL CB . 51825 1 241 . 1 . 1 69 69 VAL N N 15 127.5712653 0.05076904547 . . . . . . . 69 VAL N . 51825 1 242 . 1 . 1 74 74 THR H H 1 9.31400194 0.032749133 . . . . . . . 74 THR H . 51825 1 243 . 1 . 1 74 74 THR C C 13 172.0515148 0 . . . . . . . 74 THR C . 51825 1 244 . 1 . 1 74 74 THR CA C 13 62.32286301 0 . . . . . . . 74 THR CA . 51825 1 245 . 1 . 1 74 74 THR CB C 13 69.54815221 0 . . . . . . . 74 THR CB . 51825 1 246 . 1 . 1 74 74 THR N N 15 108.1161523 0.07386274977 . . . . . . . 74 THR N . 51825 1 247 . 1 . 1 75 75 ASP H H 1 7.900045728 0.006371629696 . . . . . . . 75 ASP H . 51825 1 248 . 1 . 1 75 75 ASP C C 13 172.1923277 0 . . . . . . . 75 ASP C . 51825 1 249 . 1 . 1 75 75 ASP CA C 13 54.63695734 0 . . . . . . . 75 ASP CA . 51825 1 250 . 1 . 1 75 75 ASP CB C 13 44.67273701 0 . . . . . . . 75 ASP CB . 51825 1 251 . 1 . 1 75 75 ASP N N 15 118.9758496 0.01080758058 . . . . . . . 75 ASP N . 51825 1 252 . 1 . 1 76 76 SER H H 1 8.261133813 0.0141270435 . . . . . . . 76 SER H . 51825 1 253 . 1 . 1 76 76 SER C C 13 174.5848367 0 . . . . . . . 76 SER C . 51825 1 254 . 1 . 1 76 76 SER CA C 13 58.58693202 0 . . . . . . . 76 SER CA . 51825 1 255 . 1 . 1 76 76 SER CB C 13 66.85135984 0 . . . . . . . 76 SER CB . 51825 1 256 . 1 . 1 76 76 SER N N 15 109.7131323 0.07818247106 . . . . . . . 76 SER N . 51825 1 257 . 1 . 1 77 77 GLU H H 1 11.06713899 0.02441749786 . . . . . . . 77 GLU H . 51825 1 258 . 1 . 1 77 77 GLU C C 13 175.9181829 0 . . . . . . . 77 GLU C . 51825 1 259 . 1 . 1 77 77 GLU CA C 13 59.40016916 0 . . . . . . . 77 GLU CA . 51825 1 260 . 1 . 1 77 77 GLU CB C 13 26.14368865 0 . . . . . . . 77 GLU CB . 51825 1 261 . 1 . 1 77 77 GLU N N 15 120.6060163 0.04055565181 . . . . . . . 77 GLU N . 51825 1 262 . 1 . 1 84 84 THR H H 1 7.693318281 0.005707130502 . . . . . . . 84 THR H . 51825 1 263 . 1 . 1 84 84 THR C C 13 174.2629761 0 . . . . . . . 84 THR C . 51825 1 264 . 1 . 1 84 84 THR CA C 13 64.62589473 0 . . . . . . . 84 THR CA . 51825 1 265 . 1 . 1 84 84 THR CB C 13 70.09956865 0 . . . . . . . 84 THR CB . 51825 1 266 . 1 . 1 84 84 THR N N 15 108.1648482 0.05392452801 . . . . . . . 84 THR N . 51825 1 267 . 1 . 1 85 85 ASN H H 1 7.314440485 0.01156546046 . . . . . . . 85 ASN H . 51825 1 268 . 1 . 1 85 85 ASN C C 13 173.6036002 0 . . . . . . . 85 ASN C . 51825 1 269 . 1 . 1 85 85 ASN CA C 13 54.17838203 0 . . . . . . . 85 ASN CA . 51825 1 270 . 1 . 1 85 85 ASN CB C 13 40.06365319 0 . . . . . . . 85 ASN CB . 51825 1 271 . 1 . 1 85 85 ASN N N 15 117.8255485 0.03600405117 . . . . . . . 85 ASN N . 51825 1 272 . 1 . 1 86 86 ILE H H 1 7.098061602 0.01085538048 . . . . . . . 86 ILE H . 51825 1 273 . 1 . 1 86 86 ILE C C 13 172.973415 0 . . . . . . . 86 ILE C . 51825 1 274 . 1 . 1 86 86 ILE CA C 13 58.33307361 0 . . . . . . . 86 ILE CA . 51825 1 275 . 1 . 1 86 86 ILE CB C 13 39.92432834 0 . . . . . . . 86 ILE CB . 51825 1 276 . 1 . 1 86 86 ILE N N 15 122.4795358 0.1186942501 . . . . . . . 86 ILE N . 51825 1 277 . 1 . 1 88 88 ARG H H 1 8.971062544 0.009425068155 . . . . . . . 88 ARG H . 51825 1 278 . 1 . 1 88 88 ARG C C 13 180.1990135 0 . . . . . . . 88 ARG C . 51825 1 279 . 1 . 1 88 88 ARG CA C 13 59.91653821 0 . . . . . . . 88 ARG CA . 51825 1 280 . 1 . 1 88 88 ARG CB C 13 29.601583 0 . . . . . . . 88 ARG CB . 51825 1 281 . 1 . 1 88 88 ARG N N 15 124.445033 0.08957507735 . . . . . . . 88 ARG N . 51825 1 282 . 1 . 1 89 89 LYS H H 1 8.726293392 0.01236144549 . . . . . . . 89 LYS H . 51825 1 283 . 1 . 1 89 89 LYS C C 13 173.9691292 0 . . . . . . . 89 LYS C . 51825 1 284 . 1 . 1 89 89 LYS CA C 13 59.53527252 0 . . . . . . . 89 LYS CA . 51825 1 285 . 1 . 1 89 89 LYS CB C 13 32.03513667 0 . . . . . . . 89 LYS CB . 51825 1 286 . 1 . 1 89 89 LYS N N 15 116.9776234 0.03330166858 . . . . . . . 89 LYS N . 51825 1 287 . 1 . 1 90 90 GLU H H 1 7.136688745 0.007596285311 . . . . . . . 90 GLU H . 51825 1 288 . 1 . 1 90 90 GLU C C 13 174.5583474 0 . . . . . . . 90 GLU C . 51825 1 289 . 1 . 1 90 90 GLU CA C 13 55.44472968 0 . . . . . . . 90 GLU CA . 51825 1 290 . 1 . 1 90 90 GLU CB C 13 30.52285497 0 . . . . . . . 90 GLU CB . 51825 1 291 . 1 . 1 90 90 GLU N N 15 114.9892199 0.01276703052 . . . . . . . 90 GLU N . 51825 1 292 . 1 . 1 91 91 GLY H H 1 7.547458685 0.007589726789 . . . . . . . 91 GLY H . 51825 1 293 . 1 . 1 91 91 GLY C C 13 173.8876339 0 . . . . . . . 91 GLY C . 51825 1 294 . 1 . 1 91 91 GLY CA C 13 44.1234476 0 . . . . . . . 91 GLY CA . 51825 1 295 . 1 . 1 91 91 GLY N N 15 106.8177245 0.01779280955 . . . . . . . 91 GLY N . 51825 1 296 . 1 . 1 92 92 GLY H H 1 7.511026132 0.004223762836 . . . . . . . 92 GLY H . 51825 1 297 . 1 . 1 92 92 GLY C C 13 171.1387123 0 . . . . . . . 92 GLY C . 51825 1 298 . 1 . 1 92 92 GLY CA C 13 44.12764376 0 . . . . . . . 92 GLY CA . 51825 1 299 . 1 . 1 92 92 GLY N N 15 106.8049013 0.05120825968 . . . . . . . 92 GLY N . 51825 1 300 . 1 . 1 93 93 LEU H H 1 6.557356234 0.009638377603 . . . . . . . 93 LEU H . 51825 1 301 . 1 . 1 93 93 LEU C C 13 177.090029 0 . . . . . . . 93 LEU C . 51825 1 302 . 1 . 1 93 93 LEU CA C 13 55.46639034 0 . . . . . . . 93 LEU CA . 51825 1 303 . 1 . 1 93 93 LEU CB C 13 42.83087781 0 . . . . . . . 93 LEU CB . 51825 1 304 . 1 . 1 93 93 LEU N N 15 111.5986702 0.03992154234 . . . . . . . 93 LEU N . 51825 1 305 . 1 . 1 94 94 GLY H H 1 7.056983056 0.01233198745 . . . . . . . 94 GLY H . 51825 1 306 . 1 . 1 94 94 GLY C C 13 180.6907377 0 . . . . . . . 94 GLY C . 51825 1 307 . 1 . 1 94 94 GLY CA C 13 45.83007668 0.01617111687 . . . . . . . 94 GLY CA . 51825 1 308 . 1 . 1 94 94 GLY N N 15 103.9235946 0.04653299533 . . . . . . . 94 GLY N . 51825 1 309 . 1 . 1 96 96 ILE H H 1 7.253716476 0.00374030521 . . . . . . . 96 ILE H . 51825 1 310 . 1 . 1 96 96 ILE C C 13 178.9848795 0 . . . . . . . 96 ILE C . 51825 1 311 . 1 . 1 96 96 ILE CA C 13 61.9241814 0 . . . . . . . 96 ILE CA . 51825 1 312 . 1 . 1 96 96 ILE CB C 13 38.45254668 0 . . . . . . . 96 ILE CB . 51825 1 313 . 1 . 1 96 96 ILE N N 15 119.3657431 0.05903658088 . . . . . . . 96 ILE N . 51825 1 314 . 1 . 1 102 102 ALA H H 1 9.546933797 0.01400587311 . . . . . . . 102 ALA H . 51825 1 315 . 1 . 1 102 102 ALA C C 13 176.5512317 0 . . . . . . . 102 ALA C . 51825 1 316 . 1 . 1 102 102 ALA CA C 13 51.70736006 0 . . . . . . . 102 ALA CA . 51825 1 317 . 1 . 1 102 102 ALA CB C 13 17.73389773 0 . . . . . . . 102 ALA CB . 51825 1 318 . 1 . 1 102 102 ALA N N 15 125.8530792 0.04723309644 . . . . . . . 102 ALA N . 51825 1 319 . 1 . 1 103 103 ASP H H 1 9.81547748 0.02799099842 . . . . . . . 103 ASP H . 51825 1 320 . 1 . 1 103 103 ASP C C 13 176.3099861 0 . . . . . . . 103 ASP C . 51825 1 321 . 1 . 1 103 103 ASP CA C 13 53.00342678 0 . . . . . . . 103 ASP CA . 51825 1 322 . 1 . 1 103 103 ASP CB C 13 43.08732824 0 . . . . . . . 103 ASP CB . 51825 1 323 . 1 . 1 103 103 ASP N N 15 127.8947372 0.0836361879 . . . . . . . 103 ASP N . 51825 1 324 . 1 . 1 104 104 THR H H 1 7.683600687 0.01086685255 . . . . . . . 104 THR H . 51825 1 325 . 1 . 1 104 104 THR C C 13 176.0197266 0 . . . . . . . 104 THR C . 51825 1 326 . 1 . 1 104 104 THR CA C 13 65.13725435 0 . . . . . . . 104 THR CA . 51825 1 327 . 1 . 1 104 104 THR CB C 13 68.67923125 0 . . . . . . . 104 THR CB . 51825 1 328 . 1 . 1 104 104 THR N N 15 116.4251539 0.1169537178 . . . . . . . 104 THR N . 51825 1 329 . 1 . 1 105 105 ASN H H 1 8.224412413 0.01065839144 . . . . . . . 105 ASN H . 51825 1 330 . 1 . 1 105 105 ASN C C 13 175.4104643 0 . . . . . . . 105 ASN C . 51825 1 331 . 1 . 1 105 105 ASN CA C 13 52.55531511 0 . . . . . . . 105 ASN CA . 51825 1 332 . 1 . 1 105 105 ASN CB C 13 37.91608277 0 . . . . . . . 105 ASN CB . 51825 1 333 . 1 . 1 105 105 ASN N N 15 112.8447758 0.05349043928 . . . . . . . 105 ASN N . 51825 1 334 . 1 . 1 106 106 HIS H H 1 7.968903594 0.02863734076 . . . . . . . 106 HIS H . 51825 1 335 . 1 . 1 106 106 HIS C C 13 173.9888522 0 . . . . . . . 106 HIS C . 51825 1 336 . 1 . 1 106 106 HIS CA C 13 57.14355536 0 . . . . . . . 106 HIS CA . 51825 1 337 . 1 . 1 106 106 HIS CB C 13 28.6436303 0 . . . . . . . 106 HIS CB . 51825 1 338 . 1 . 1 106 106 HIS N N 15 112.3472141 0.05699393398 . . . . . . . 106 HIS N . 51825 1 339 . 1 . 1 107 107 SER H H 1 8.638284252 0.01171684382 . . . . . . . 107 SER H . 51825 1 340 . 1 . 1 107 107 SER C C 13 175.0042894 0 . . . . . . . 107 SER C . 51825 1 341 . 1 . 1 107 107 SER CA C 13 62.83755863 0 . . . . . . . 107 SER CA . 51825 1 342 . 1 . 1 107 107 SER CB C 13 63.80934152 0 . . . . . . . 107 SER CB . 51825 1 343 . 1 . 1 107 107 SER N N 15 117.2779803 0.1264421168 . . . . . . . 107 SER N . 51825 1 344 . 1 . 1 108 108 LEU H H 1 9.904653987 0.01699515927 . . . . . . . 108 LEU H . 51825 1 345 . 1 . 1 108 108 LEU C C 13 178.1932131 0 . . . . . . . 108 LEU C . 51825 1 346 . 1 . 1 108 108 LEU CA C 13 58.57756184 0 . . . . . . . 108 LEU CA . 51825 1 347 . 1 . 1 108 108 LEU CB C 13 43.17679278 0 . . . . . . . 108 LEU CB . 51825 1 348 . 1 . 1 108 108 LEU N N 15 128.5517525 0.04352838527 . . . . . . . 108 LEU N . 51825 1 349 . 1 . 1 111 111 ASP H H 1 8.589024511 0.0300521224 . . . . . . . 111 ASP H . 51825 1 350 . 1 . 1 111 111 ASP CA C 13 57.98862662 0 . . . . . . . 111 ASP CA . 51825 1 351 . 1 . 1 111 111 ASP CB C 13 39.95233713 0 . . . . . . . 111 ASP CB . 51825 1 352 . 1 . 1 111 111 ASP N N 15 122.5923162 0.06087080035 . . . . . . . 111 ASP N . 51825 1 353 . 1 . 1 113 113 GLY H H 1 7.704154317 0.007027962473 . . . . . . . 113 GLY H . 51825 1 354 . 1 . 1 113 113 GLY C C 13 174.2677611 0.046835701 . . . . . . . 113 GLY C . 51825 1 355 . 1 . 1 113 113 GLY CA C 13 47.34539763 0 . . . . . . . 113 GLY CA . 51825 1 356 . 1 . 1 113 113 GLY N N 15 107.4806722 0.05586988469 . . . . . . . 113 GLY N . 51825 1 357 . 1 . 1 114 114 VAL H H 1 7.615789894 0.008638468702 . . . . . . . 114 VAL H . 51825 1 358 . 1 . 1 114 114 VAL C C 13 173.5826773 0 . . . . . . . 114 VAL C . 51825 1 359 . 1 . 1 114 114 VAL CA C 13 59.90238843 0 . . . . . . . 114 VAL CA . 51825 1 360 . 1 . 1 114 114 VAL CB C 13 32.82161748 0 . . . . . . . 114 VAL CB . 51825 1 361 . 1 . 1 115 115 LEU H H 1 6.854647884 0.006245058219 . . . . . . . 115 LEU H . 51825 1 362 . 1 . 1 115 115 LEU C C 13 175.2003489 0 . . . . . . . 115 LEU C . 51825 1 363 . 1 . 1 115 115 LEU CA C 13 56.00503725 0 . . . . . . . 115 LEU CA . 51825 1 364 . 1 . 1 115 115 LEU CB C 13 41.9720184 0 . . . . . . . 115 LEU CB . 51825 1 365 . 1 . 1 115 115 LEU N N 15 122.5282294 0.04105696445 . . . . . . . 115 LEU N . 51825 1 366 . 1 . 1 116 116 ILE H H 1 9.104783621 0.01399165783 . . . . . . . 116 ILE H . 51825 1 367 . 1 . 1 116 116 ILE C C 13 176.4682784 0 . . . . . . . 116 ILE C . 51825 1 368 . 1 . 1 116 116 ILE CA C 13 61.19541446 0 . . . . . . . 116 ILE CA . 51825 1 369 . 1 . 1 116 116 ILE CB C 13 37.2508626 0 . . . . . . . 116 ILE CB . 51825 1 370 . 1 . 1 116 116 ILE N N 15 129.0356463 0.04415564897 . . . . . . . 116 ILE N . 51825 1 371 . 1 . 1 117 117 GLU H H 1 9.067675975 0.01311932604 . . . . . . . 117 GLU H . 51825 1 372 . 1 . 1 117 117 GLU C C 13 177.7384348 0 . . . . . . . 117 GLU C . 51825 1 373 . 1 . 1 117 117 GLU CA C 13 61.4648431 0 . . . . . . . 117 GLU CA . 51825 1 374 . 1 . 1 117 117 GLU CB C 13 29.48029048 0 . . . . . . . 117 GLU CB . 51825 1 375 . 1 . 1 117 117 GLU N N 15 131.2146226 0.03758831482 . . . . . . . 117 GLU N . 51825 1 376 . 1 . 1 118 118 GLU H H 1 9.567391597 0.009925279168 . . . . . . . 118 GLU H . 51825 1 377 . 1 . 1 118 118 GLU C C 13 176.2733539 0 . . . . . . . 118 GLU C . 51825 1 378 . 1 . 1 118 118 GLU CA C 13 59.63539067 0 . . . . . . . 118 GLU CA . 51825 1 379 . 1 . 1 118 118 GLU CB C 13 29.44082909 0 . . . . . . . 118 GLU CB . 51825 1 380 . 1 . 1 118 118 GLU N N 15 114.9213022 0.04077082129 . . . . . . . 118 GLU N . 51825 1 381 . 1 . 1 119 119 GLU H H 1 7.177950035 0.009947420678 . . . . . . . 119 GLU H . 51825 1 382 . 1 . 1 119 119 GLU C C 13 175.8166392 0 . . . . . . . 119 GLU C . 51825 1 383 . 1 . 1 119 119 GLU CA C 13 56.45160471 0 . . . . . . . 119 GLU CA . 51825 1 384 . 1 . 1 119 119 GLU CB C 13 33.40722185 0 . . . . . . . 119 GLU CB . 51825 1 385 . 1 . 1 119 119 GLU N N 15 113.672253 0.05248534284 . . . . . . . 119 GLU N . 51825 1 386 . 1 . 1 120 120 GLY H H 1 8.317752973 0.00976901773 . . . . . . . 120 GLY H . 51825 1 387 . 1 . 1 120 120 GLY C C 13 171.5359972 0 . . . . . . . 120 GLY C . 51825 1 388 . 1 . 1 120 120 GLY CA C 13 46.85874824 0.001913456079 . . . . . . . 120 GLY CA . 51825 1 389 . 1 . 1 120 120 GLY N N 15 105.8545614 0.04264274874 . . . . . . . 120 GLY N . 51825 1 390 . 1 . 1 121 121 VAL H H 1 6.605508287 0.00598888057 . . . . . . . 121 VAL H . 51825 1 391 . 1 . 1 121 121 VAL C C 13 171.6285544 0 . . . . . . . 121 VAL C . 51825 1 392 . 1 . 1 121 121 VAL CA C 13 58.2433243 0 . . . . . . . 121 VAL CA . 51825 1 393 . 1 . 1 121 121 VAL CB C 13 35.73232897 0 . . . . . . . 121 VAL CB . 51825 1 394 . 1 . 1 121 121 VAL N N 15 107.0766113 0.04188888152 . . . . . . . 121 VAL N . 51825 1 395 . 1 . 1 122 122 ALA H H 1 9.008025375 0.01550035069 . . . . . . . 122 ALA H . 51825 1 396 . 1 . 1 122 122 ALA C C 13 175.7856198 0 . . . . . . . 122 ALA C . 51825 1 397 . 1 . 1 122 122 ALA CA C 13 51.47092879 0 . . . . . . . 122 ALA CA . 51825 1 398 . 1 . 1 122 122 ALA CB C 13 21.17548352 0 . . . . . . . 122 ALA CB . 51825 1 399 . 1 . 1 122 122 ALA N N 15 125.5207809 0.05095491829 . . . . . . . 122 ALA N . 51825 1 400 . 1 . 1 123 123 LEU H H 1 8.012647281 0.01018594672 . . . . . . . 123 LEU H . 51825 1 401 . 1 . 1 123 123 LEU C C 13 175.9831981 0 . . . . . . . 123 LEU C . 51825 1 402 . 1 . 1 123 123 LEU CA C 13 55.01542672 0 . . . . . . . 123 LEU CA . 51825 1 403 . 1 . 1 123 123 LEU CB C 13 45.20374802 0 . . . . . . . 123 LEU CB . 51825 1 404 . 1 . 1 123 123 LEU N N 15 113.1476508 0.03357478683 . . . . . . . 123 LEU N . 51825 1 405 . 1 . 1 124 124 ARG H H 1 6.352801372 0.005751492825 . . . . . . . 124 ARG H . 51825 1 406 . 1 . 1 124 124 ARG C C 13 177.159249 0 . . . . . . . 124 ARG C . 51825 1 407 . 1 . 1 124 124 ARG CA C 13 56.13494926 0 . . . . . . . 124 ARG CA . 51825 1 408 . 1 . 1 124 124 ARG CB C 13 27.47684088 0 . . . . . . . 124 ARG CB . 51825 1 409 . 1 . 1 124 124 ARG N N 15 112.7965554 0.04835207288 . . . . . . . 124 ARG N . 51825 1 410 . 1 . 1 125 125 GLY H H 1 8.557699665 0.01171959304 . . . . . . . 125 GLY H . 51825 1 411 . 1 . 1 125 125 GLY C C 13 170.377288 0 . . . . . . . 125 GLY C . 51825 1 412 . 1 . 1 125 125 GLY CA C 13 44.91802618 0.009612575056 . . . . . . . 125 GLY CA . 51825 1 413 . 1 . 1 125 125 GLY N N 15 110.6960998 0.05510993146 . . . . . . . 125 GLY N . 51825 1 414 . 1 . 1 127 127 PHE H H 1 8.94129018 0.01185107892 . . . . . . . 127 PHE H . 51825 1 415 . 1 . 1 127 127 PHE C C 13 176.7305326 0 . . . . . . . 127 PHE C . 51825 1 416 . 1 . 1 127 127 PHE CA C 13 59.5036441 0 . . . . . . . 127 PHE CA . 51825 1 417 . 1 . 1 127 127 PHE CB C 13 39.22162627 0 . . . . . . . 127 PHE CB . 51825 1 418 . 1 . 1 127 127 PHE N N 15 118.0194319 0.04640111819 . . . . . . . 127 PHE N . 51825 1 419 . 1 . 1 129 129 ILE H H 1 9.657998025 0.01081686934 . . . . . . . 129 ILE H . 51825 1 420 . 1 . 1 129 129 ILE C C 13 173.3852814 0 . . . . . . . 129 ILE C . 51825 1 421 . 1 . 1 129 129 ILE CA C 13 62.37959157 0 . . . . . . . 129 ILE CA . 51825 1 422 . 1 . 1 129 129 ILE CB C 13 41.24781951 0 . . . . . . . 129 ILE CB . 51825 1 423 . 1 . 1 129 129 ILE N N 15 123.7665389 0.05964317065 . . . . . . . 129 ILE N . 51825 1 424 . 1 . 1 130 130 ASP H H 1 7.981804792 0.008207642993 . . . . . . . 130 ASP H . 51825 1 425 . 1 . 1 130 130 ASP C C 13 174.4965708 0 . . . . . . . 130 ASP C . 51825 1 426 . 1 . 1 130 130 ASP CA C 13 52.00351512 0 . . . . . . . 130 ASP CA . 51825 1 427 . 1 . 1 130 130 ASP CB C 13 41.16339741 0 . . . . . . . 130 ASP CB . 51825 1 428 . 1 . 1 130 130 ASP N N 15 125.1340813 0.04801408547 . . . . . . . 130 ASP N . 51825 1 429 . 1 . 1 132 132 LYS H H 1 7.836633005 0.008328866185 . . . . . . . 132 LYS H . 51825 1 430 . 1 . 1 132 132 LYS C C 13 175.878013 0 . . . . . . . 132 LYS C . 51825 1 431 . 1 . 1 132 132 LYS CA C 13 56.35585771 0 . . . . . . . 132 LYS CA . 51825 1 432 . 1 . 1 132 132 LYS CB C 13 32.11716578 0 . . . . . . . 132 LYS CB . 51825 1 433 . 1 . 1 132 132 LYS N N 15 115.4149425 0.02479789855 . . . . . . . 132 LYS N . 51825 1 434 . 1 . 1 133 133 GLY H H 1 8.593000943 0.005077862691 . . . . . . . 133 GLY H . 51825 1 435 . 1 . 1 133 133 GLY C C 13 171.9659508 0 . . . . . . . 133 GLY C . 51825 1 436 . 1 . 1 133 133 GLY CA C 13 45.88107705 0 . . . . . . . 133 GLY CA . 51825 1 437 . 1 . 1 133 133 GLY N N 15 109.0543453 0.04458155437 . . . . . . . 133 GLY N . 51825 1 438 . 1 . 1 134 134 VAL H H 1 8.282015153 0.008831300736 . . . . . . . 134 VAL H . 51825 1 439 . 1 . 1 134 134 VAL C C 13 176.1212703 0 . . . . . . . 134 VAL C . 51825 1 440 . 1 . 1 134 134 VAL CA C 13 62.99795659 0 . . . . . . . 134 VAL CA . 51825 1 441 . 1 . 1 134 134 VAL CB C 13 32.47281684 0 . . . . . . . 134 VAL CB . 51825 1 442 . 1 . 1 134 134 VAL N N 15 123.1343729 0.07190884728 . . . . . . . 134 VAL N . 51825 1 443 . 1 . 1 135 135 ILE H H 1 8.180965723 0.008388857934 . . . . . . . 135 ILE H . 51825 1 444 . 1 . 1 135 135 ILE CA C 13 63.65406311 0 . . . . . . . 135 ILE CA . 51825 1 445 . 1 . 1 135 135 ILE CB C 13 35.8956977 0 . . . . . . . 135 ILE CB . 51825 1 446 . 1 . 1 135 135 ILE N N 15 125.5825855 0.04353286256 . . . . . . . 135 ILE N . 51825 1 447 . 1 . 1 141 141 ASN H H 1 7.722625076 0.007459497671 . . . . . . . 141 ASN H . 51825 1 448 . 1 . 1 141 141 ASN C C 13 174.4637325 0 . . . . . . . 141 ASN C . 51825 1 449 . 1 . 1 141 141 ASN CA C 13 52.05483171 0 . . . . . . . 141 ASN CA . 51825 1 450 . 1 . 1 141 141 ASN CB C 13 40.36359658 0 . . . . . . . 141 ASN CB . 51825 1 451 . 1 . 1 141 141 ASN N N 15 125.4009205 0.04411209375 . . . . . . . 141 ASN N . 51825 1 452 . 1 . 1 142 142 ASP H H 1 7.909750933 0.01181868369 . . . . . . . 142 ASP H . 51825 1 453 . 1 . 1 142 142 ASP C C 13 174.2648124 0 . . . . . . . 142 ASP C . 51825 1 454 . 1 . 1 142 142 ASP CA C 13 54.29529564 0 . . . . . . . 142 ASP CA . 51825 1 455 . 1 . 1 142 142 ASP CB C 13 42.3546259 0 . . . . . . . 142 ASP CB . 51825 1 456 . 1 . 1 142 142 ASP N N 15 114.8113633 0.03800253738 . . . . . . . 142 ASP N . 51825 1 457 . 1 . 1 145 145 VAL H H 1 6.799941642 0.007867737596 . . . . . . . 145 VAL H . 51825 1 458 . 1 . 1 145 145 VAL C C 13 175.0260269 0 . . . . . . . 145 VAL C . 51825 1 459 . 1 . 1 145 145 VAL CA C 13 62.25772061 0 . . . . . . . 145 VAL CA . 51825 1 460 . 1 . 1 145 145 VAL CB C 13 36.09845331 0 . . . . . . . 145 VAL CB . 51825 1 461 . 1 . 1 145 145 VAL N N 15 114.8885338 0.05142771785 . . . . . . . 145 VAL N . 51825 1 462 . 1 . 1 146 146 GLY H H 1 8.310073352 0.008099114019 . . . . . . . 146 GLY H . 51825 1 463 . 1 . 1 146 146 GLY C C 13 173.4549824 0 . . . . . . . 146 GLY C . 51825 1 464 . 1 . 1 146 146 GLY CA C 13 45.25942535 0 . . . . . . . 146 GLY CA . 51825 1 465 . 1 . 1 146 146 GLY N N 15 112.563529 0 . . . . . . . 146 GLY N . 51825 1 466 . 1 . 1 147 147 ARG H H 1 9.537634787 0.0158979806 . . . . . . . 147 ARG H . 51825 1 467 . 1 . 1 147 147 ARG C C 13 171.3487155 0 . . . . . . . 147 ARG C . 51825 1 468 . 1 . 1 147 147 ARG CA C 13 56.78519332 0 . . . . . . . 147 ARG CA . 51825 1 469 . 1 . 1 147 147 ARG CB C 13 30.02962598 0 . . . . . . . 147 ARG CB . 51825 1 470 . 1 . 1 147 147 ARG N N 15 121.0149106 0.08121679388 . . . . . . . 147 ARG N . 51825 1 471 . 1 . 1 148 148 ASN H H 1 8.603850333 0.008956341638 . . . . . . . 148 ASN H . 51825 1 472 . 1 . 1 148 148 ASN C C 13 176.4606948 0 . . . . . . . 148 ASN C . 51825 1 473 . 1 . 1 148 148 ASN CA C 13 52.47888186 0 . . . . . . . 148 ASN CA . 51825 1 474 . 1 . 1 148 148 ASN CB C 13 40.71293936 0 . . . . . . . 148 ASN CB . 51825 1 475 . 1 . 1 148 148 ASN N N 15 116.586805 0.08458298687 . . . . . . . 148 ASN N . 51825 1 476 . 1 . 1 149 149 VAL H H 1 9.040937187 0.004279958036 . . . . . . . 149 VAL H . 51825 1 477 . 1 . 1 149 149 VAL C C 13 175.1058331 0 . . . . . . . 149 VAL C . 51825 1 478 . 1 . 1 149 149 VAL CA C 13 65.84668319 0 . . . . . . . 149 VAL CA . 51825 1 479 . 1 . 1 149 149 VAL CB C 13 32.19334132 0 . . . . . . . 149 VAL CB . 51825 1 480 . 1 . 1 149 149 VAL N N 15 127.2137983 0.04275315166 . . . . . . . 149 VAL N . 51825 1 481 . 1 . 1 150 150 ASP H H 1 7.562425522 0.005298639299 . . . . . . . 150 ASP H . 51825 1 482 . 1 . 1 150 150 ASP C C 13 177.9199988 0 . . . . . . . 150 ASP C . 51825 1 483 . 1 . 1 150 150 ASP CA C 13 57.82881142 0 . . . . . . . 150 ASP CA . 51825 1 484 . 1 . 1 150 150 ASP CB C 13 40.36418334 0 . . . . . . . 150 ASP CB . 51825 1 485 . 1 . 1 150 150 ASP N N 15 118.579693 0.05741208575 . . . . . . . 150 ASP N . 51825 1 486 . 1 . 1 151 151 GLU H H 1 7.043261193 0.01065283718 . . . . . . . 151 GLU H . 51825 1 487 . 1 . 1 151 151 GLU C C 13 176.4277634 0 . . . . . . . 151 GLU C . 51825 1 488 . 1 . 1 151 151 GLU CA C 13 57.16221275 0 . . . . . . . 151 GLU CA . 51825 1 489 . 1 . 1 151 151 GLU CB C 13 28.66677535 0 . . . . . . . 151 GLU CB . 51825 1 490 . 1 . 1 151 151 GLU N N 15 121.4639225 0.05651953185 . . . . . . . 151 GLU N . 51825 1 491 . 1 . 1 152 152 ALA H H 1 7.323574285 0.01031608287 . . . . . . . 152 ALA H . 51825 1 492 . 1 . 1 152 152 ALA C C 13 177.8475135 0 . . . . . . . 152 ALA C . 51825 1 493 . 1 . 1 152 152 ALA CA C 13 56.33841573 0 . . . . . . . 152 ALA CA . 51825 1 494 . 1 . 1 152 152 ALA CB C 13 17.73807371 0 . . . . . . . 152 ALA CB . 51825 1 495 . 1 . 1 152 152 ALA N N 15 120.4481281 0.04611426358 . . . . . . . 152 ALA N . 51825 1 496 . 1 . 1 153 153 LEU H H 1 7.868550294 0.006612834023 . . . . . . . 153 LEU H . 51825 1 497 . 1 . 1 153 153 LEU C C 13 176.9434447 0 . . . . . . . 153 LEU C . 51825 1 498 . 1 . 1 153 153 LEU CA C 13 58.62542118 0 . . . . . . . 153 LEU CA . 51825 1 499 . 1 . 1 153 153 LEU CB C 13 38.957994 0 . . . . . . . 153 LEU CB . 51825 1 500 . 1 . 1 153 153 LEU N N 15 116.9683557 0.01618597234 . . . . . . . 153 LEU N . 51825 1 501 . 1 . 1 154 154 ARG H H 1 7.65718898 0.0155714614 . . . . . . . 154 ARG H . 51825 1 502 . 1 . 1 154 154 ARG C C 13 178.4089037 0 . . . . . . . 154 ARG C . 51825 1 503 . 1 . 1 154 154 ARG CA C 13 59.68915625 0 . . . . . . . 154 ARG CA . 51825 1 504 . 1 . 1 154 154 ARG CB C 13 30.24045278 0 . . . . . . . 154 ARG CB . 51825 1 505 . 1 . 1 154 154 ARG N N 15 116.790359 0.0773525083 . . . . . . . 154 ARG N . 51825 1 506 . 1 . 1 156 156 VAL H H 1 8.579697648 0.0108989501 . . . . . . . 156 VAL H . 51825 1 507 . 1 . 1 156 156 VAL C C 13 177.4625836 0 . . . . . . . 156 VAL C . 51825 1 508 . 1 . 1 156 156 VAL CA C 13 64.32275745 0 . . . . . . . 156 VAL CA . 51825 1 509 . 1 . 1 156 156 VAL CB C 13 36.97249492 0 . . . . . . . 156 VAL CB . 51825 1 510 . 1 . 1 156 156 VAL N N 15 116.9754638 0.05095491825 . . . . . . . 156 VAL N . 51825 1 511 . 1 . 1 157 157 GLU H H 1 8.181909984 0.01274957933 . . . . . . . 157 GLU H . 51825 1 512 . 1 . 1 157 157 GLU C C 13 178.7669501 0 . . . . . . . 157 GLU C . 51825 1 513 . 1 . 1 157 157 GLU CA C 13 60.53185491 0 . . . . . . . 157 GLU CA . 51825 1 514 . 1 . 1 157 157 GLU CB C 13 28.92225799 0 . . . . . . . 157 GLU CB . 51825 1 515 . 1 . 1 157 157 GLU N N 15 117.1552619 0 . . . . . . . 157 GLU N . 51825 1 516 . 1 . 1 158 158 ALA H H 1 9.028258789 0.01494447767 . . . . . . . 158 ALA H . 51825 1 517 . 1 . 1 158 158 ALA C C 13 177.9663553 0 . . . . . . . 158 ALA C . 51825 1 518 . 1 . 1 158 158 ALA CA C 13 55.11808885 0 . . . . . . . 158 ALA CA . 51825 1 519 . 1 . 1 158 158 ALA CB C 13 19.95127051 0 . . . . . . . 158 ALA CB . 51825 1 520 . 1 . 1 158 158 ALA N N 15 123.6739362 0.04874441241 . . . . . . . 158 ALA N . 51825 1 521 . 1 . 1 161 161 TRP H H 1 8.251226937 0.009302094071 . . . . . . . 161 TRP H . 51825 1 522 . 1 . 1 161 161 TRP C C 13 179.0513979 0 . . . . . . . 161 TRP C . 51825 1 523 . 1 . 1 161 161 TRP CA C 13 61.97496646 0 . . . . . . . 161 TRP CA . 51825 1 524 . 1 . 1 161 161 TRP CB C 13 28.17937892 0 . . . . . . . 161 TRP CB . 51825 1 525 . 1 . 1 161 161 TRP N N 15 120.1324163 0.06446658403 . . . . . . . 161 TRP N . 51825 1 526 . 1 . 1 162 162 THR H H 1 8.722039813 0.008328959395 . . . . . . . 162 THR H . 51825 1 527 . 1 . 1 162 162 THR C C 13 176.8320764 0 . . . . . . . 162 THR C . 51825 1 528 . 1 . 1 162 162 THR CA C 13 66.42295497 0 . . . . . . . 162 THR CA . 51825 1 529 . 1 . 1 162 162 THR CB C 13 69.20072762 0 . . . . . . . 162 THR CB . 51825 1 530 . 1 . 1 162 162 THR N N 15 113.4883784 0.03787201242 . . . . . . . 162 THR N . 51825 1 531 . 1 . 1 163 163 ASP H H 1 8.502199457 0.01240270312 . . . . . . . 163 ASP H . 51825 1 532 . 1 . 1 163 163 ASP C C 13 177.3448912 0 . . . . . . . 163 ASP C . 51825 1 533 . 1 . 1 163 163 ASP CA C 13 57.96759142 0 . . . . . . . 163 ASP CA . 51825 1 534 . 1 . 1 163 163 ASP CB C 13 40.79251019 0 . . . . . . . 163 ASP CB . 51825 1 535 . 1 . 1 163 163 ASP N N 15 123.8152225 0.03194915243 . . . . . . . 163 ASP N . 51825 1 536 . 1 . 1 166 166 GLY H H 1 7.742244121 0.01239696842 . . . . . . . 166 GLY H . 51825 1 537 . 1 . 1 166 166 GLY CA C 13 46.44974227 0 . . . . . . . 166 GLY CA . 51825 1 538 . 1 . 1 166 166 GLY N N 15 100.8044461 0.02412339906 . . . . . . . 166 GLY N . 51825 1 539 . 1 . 1 167 167 THR H H 1 6.927277057 0.005668645125 . . . . . . . 167 THR H . 51825 1 540 . 1 . 1 167 167 THR C C 13 172.851286 0 . . . . . . . 167 THR C . 51825 1 541 . 1 . 1 167 167 THR CA C 13 60.13320414 0 . . . . . . . 167 THR CA . 51825 1 542 . 1 . 1 167 167 THR CB C 13 71.42948193 0 . . . . . . . 167 THR CB . 51825 1 543 . 1 . 1 167 167 THR N N 15 107.5158992 0.0515556593 . . . . . . . 167 THR N . 51825 1 544 . 1 . 1 168 168 VAL H H 1 8.901961911 0.01163750654 . . . . . . . 168 VAL H . 51825 1 545 . 1 . 1 168 168 VAL C C 13 174.3528841 0 . . . . . . . 168 VAL C . 51825 1 546 . 1 . 1 168 168 VAL CA C 13 60.48576923 0 . . . . . . . 168 VAL CA . 51825 1 547 . 1 . 1 168 168 VAL CB C 13 32.93102062 0 . . . . . . . 168 VAL CB . 51825 1 548 . 1 . 1 168 168 VAL N N 15 110.8076575 0.04063136764 . . . . . . . 168 VAL N . 51825 1 549 . 1 . 1 169 169 LEU H H 1 7.975703388 0.01304532844 . . . . . . . 169 LEU H . 51825 1 550 . 1 . 1 169 169 LEU C C 13 172.4656964 0 . . . . . . . 169 LEU C . 51825 1 551 . 1 . 1 169 169 LEU CA C 13 51.74220148 0 . . . . . . . 169 LEU CA . 51825 1 552 . 1 . 1 169 169 LEU CB C 13 41.94245754 0 . . . . . . . 169 LEU CB . 51825 1 553 . 1 . 1 169 169 LEU N N 15 120.8631222 0.04547463922 . . . . . . . 169 LEU N . 51825 1 554 . 1 . 1 171 171 CYS H H 1 7.441438048 0.01847891848 . . . . . . . 171 CYS H . 51825 1 555 . 1 . 1 171 171 CYS C C 13 173.891221 0 . . . . . . . 171 CYS C . 51825 1 556 . 1 . 1 171 171 CYS CA C 13 62.62720166 0 . . . . . . . 171 CYS CA . 51825 1 557 . 1 . 1 171 171 CYS CB C 13 29.26176598 0 . . . . . . . 171 CYS CB . 51825 1 558 . 1 . 1 171 171 CYS N N 15 120.2636766 0.07248311174 . . . . . . . 171 CYS N . 51825 1 559 . 1 . 1 173 173 TRP H H 1 6.552473926 0.01267543609 . . . . . . . 173 TRP H . 51825 1 560 . 1 . 1 173 173 TRP C C 13 177.0351638 0 . . . . . . . 173 TRP C . 51825 1 561 . 1 . 1 173 173 TRP CA C 13 56.33079299 0 . . . . . . . 173 TRP CA . 51825 1 562 . 1 . 1 173 173 TRP CB C 13 28.71769856 0 . . . . . . . 173 TRP CB . 51825 1 563 . 1 . 1 173 173 TRP N N 15 114.4225662 0.06819605582 . . . . . . . 173 TRP N . 51825 1 564 . 1 . 1 176 176 GLY H H 1 8.002440956 0.01184549717 . . . . . . . 176 GLY H . 51825 1 565 . 1 . 1 176 176 GLY C C 13 173.6928823 0 . . . . . . . 176 GLY C . 51825 1 566 . 1 . 1 176 176 GLY CA C 13 45.1749714 0 . . . . . . . 176 GLY CA . 51825 1 567 . 1 . 1 176 176 GLY N N 15 114.198524 0.04206446273 . . . . . . . 176 GLY N . 51825 1 568 . 1 . 1 177 177 ALA H H 1 7.771946885 0.01001399287 . . . . . . . 177 ALA H . 51825 1 569 . 1 . 1 177 177 ALA C C 13 176.1212703 0 . . . . . . . 177 ALA C . 51825 1 570 . 1 . 1 177 177 ALA CA C 13 51.91355959 0 . . . . . . . 177 ALA CA . 51825 1 571 . 1 . 1 177 177 ALA CB C 13 19.79364578 0 . . . . . . . 177 ALA CB . 51825 1 572 . 1 . 1 177 177 ALA N N 15 123.6308288 0.04559743625 . . . . . . . 177 ALA N . 51825 1 573 . 1 . 1 178 178 ALA H H 1 8.301564479 0.009963429161 . . . . . . . 178 ALA H . 51825 1 574 . 1 . 1 178 178 ALA C C 13 176.2045183 0 . . . . . . . 178 ALA C . 51825 1 575 . 1 . 1 178 178 ALA CA C 13 54.09249851 0 . . . . . . . 178 ALA CA . 51825 1 576 . 1 . 1 178 178 ALA CB C 13 19.83520082 0 . . . . . . . 178 ALA CB . 51825 1 577 . 1 . 1 178 178 ALA N N 15 122.1819818 0.03731516323 . . . . . . . 178 ALA N . 51825 1 578 . 1 . 1 179 179 THR H H 1 7.95876576 0.009780255429 . . . . . . . 179 THR H . 51825 1 579 . 1 . 1 179 179 THR C C 13 171.0440844 0 . . . . . . . 179 THR C . 51825 1 580 . 1 . 1 179 179 THR CA C 13 60.5483782 0 . . . . . . . 179 THR CA . 51825 1 581 . 1 . 1 179 179 THR CB C 13 72.65819162 0 . . . . . . . 179 THR CB . 51825 1 582 . 1 . 1 179 179 THR N N 15 107.7431175 0.05225863102 . . . . . . . 179 THR N . 51825 1 583 . 1 . 1 180 180 ILE H H 1 8.114290847 0.008888064951 . . . . . . . 180 ILE H . 51825 1 584 . 1 . 1 180 180 ILE C C 13 174.6375343 0 . . . . . . . 180 ILE C . 51825 1 585 . 1 . 1 180 180 ILE CA C 13 60.794063 0 . . . . . . . 180 ILE CA . 51825 1 586 . 1 . 1 180 180 ILE CB C 13 39.97717581 0 . . . . . . . 180 ILE CB . 51825 1 587 . 1 . 1 180 180 ILE N N 15 115.5644188 0.0674963879 . . . . . . . 180 ILE N . 51825 1 588 . 1 . 1 181 181 LYS H H 1 9.004354819 0.0115565693 . . . . . . . 181 LYS H . 51825 1 589 . 1 . 1 181 181 LYS C C 13 174.8110134 0 . . . . . . . 181 LYS C . 51825 1 590 . 1 . 1 181 181 LYS CA C 13 54.18148837 0 . . . . . . . 181 LYS CA . 51825 1 591 . 1 . 1 181 181 LYS CB C 13 33.11818365 0 . . . . . . . 181 LYS CB . 51825 1 592 . 1 . 1 181 181 LYS N N 15 129.8264717 0.05969902897 . . . . . . . 181 LYS N . 51825 1 593 . 1 . 1 183 183 THR H H 1 8.459764862 0.009491961414 . . . . . . . 183 THR H . 51825 1 594 . 1 . 1 183 183 THR C C 13 174.3950271 0 . . . . . . . 183 THR C . 51825 1 595 . 1 . 1 183 183 THR CA C 13 60.13490295 0 . . . . . . . 183 THR CA . 51825 1 596 . 1 . 1 183 183 THR CB C 13 72.55858805 0 . . . . . . . 183 THR CB . 51825 1 597 . 1 . 1 183 183 THR N N 15 114.0875415 0.05280262177 . . . . . . . 183 THR N . 51825 1 598 . 1 . 1 184 184 VAL H H 1 9.462746547 0.01491137605 . . . . . . . 184 VAL H . 51825 1 599 . 1 . 1 184 184 VAL C C 13 177.5536521 0 . . . . . . . 184 VAL C . 51825 1 600 . 1 . 1 184 184 VAL CA C 13 68.7303001 0 . . . . . . . 184 VAL CA . 51825 1 601 . 1 . 1 184 184 VAL N N 15 124.6285078 0.05190901482 . . . . . . . 184 VAL N . 51825 1 602 . 1 . 1 185 185 GLU H H 1 9.00096335 0.01349802364 . . . . . . . 185 GLU H . 51825 1 603 . 1 . 1 185 185 GLU C C 13 178.8629507 0 . . . . . . . 185 GLU C . 51825 1 604 . 1 . 1 185 185 GLU CA C 13 59.95159313 0.01695857614 . . . . . . . 185 GLU CA . 51825 1 605 . 1 . 1 185 185 GLU CB C 13 29.94528082 0 . . . . . . . 185 GLU CB . 51825 1 606 . 1 . 1 185 185 GLU N N 15 115.404496 0.05266934756 . . . . . . . 185 GLU N . 51825 1 607 . 1 . 1 192 192 GLU H H 1 8.726926459 0.0133167962 . . . . . . . 192 GLU H . 51825 1 608 . 1 . 1 192 192 GLU C C 13 176.9336201 0 . . . . . . . 192 GLU C . 51825 1 609 . 1 . 1 192 192 GLU CA C 13 59.89566102 0 . . . . . . . 192 GLU CA . 51825 1 610 . 1 . 1 192 192 GLU CB C 13 29.62580842 0 . . . . . . . 192 GLU CB . 51825 1 611 . 1 . 1 192 192 GLU N N 15 117.7032714 0.08915122504 . . . . . . . 192 GLU N . 51825 1 612 . 1 . 1 193 193 ALA H H 1 7.007056972 0.009931841413 . . . . . . . 193 ALA H . 51825 1 613 . 1 . 1 193 193 ALA C C 13 178.8857616 0 . . . . . . . 193 ALA C . 51825 1 614 . 1 . 1 193 193 ALA CA C 13 54.7606397 0 . . . . . . . 193 ALA CA . 51825 1 615 . 1 . 1 193 193 ALA CB C 13 18.80490694 0 . . . . . . . 193 ALA CB . 51825 1 616 . 1 . 1 193 193 ALA N N 15 119.5207586 0.04205044068 . . . . . . . 193 ALA N . 51825 1 617 . 1 . 1 194 194 ALA H H 1 8.150931035 0.01247760196 . . . . . . . 194 ALA H . 51825 1 618 . 1 . 1 194 194 ALA C C 13 176.7305326 0 . . . . . . . 194 ALA C . 51825 1 619 . 1 . 1 194 194 ALA CA C 13 53.92640008 0 . . . . . . . 194 ALA CA . 51825 1 620 . 1 . 1 194 194 ALA CB C 13 18.7960342 0 . . . . . . . 194 ALA CB . 51825 1 621 . 1 . 1 194 194 ALA N N 15 117.9194684 0.02362022173 . . . . . . . 194 ALA N . 51825 1 622 . 1 . 1 195 195 ASN H H 1 6.889616546 0.008197066063 . . . . . . . 195 ASN H . 51825 1 623 . 1 . 1 195 195 ASN C C 13 171.9776717 0 . . . . . . . 195 ASN C . 51825 1 624 . 1 . 1 195 195 ASN CA C 13 53.55787926 0 . . . . . . . 195 ASN CA . 51825 1 625 . 1 . 1 195 195 ASN CB C 13 41.24958467 0 . . . . . . . 195 ASN CB . 51825 1 626 . 1 . 1 195 195 ASN N N 15 114.289882 0.01735772912 . . . . . . . 195 ASN N . 51825 1 627 . 1 . 1 196 196 LYS H H 1 7.503460601 0.01625690479 . . . . . . . 196 LYS H . 51825 1 628 . 1 . 1 196 196 LYS CA C 13 58.95024322 0 . . . . . . . 196 LYS CA . 51825 1 629 . 1 . 1 196 196 LYS CB C 13 33.19804269 0 . . . . . . . 196 LYS CB . 51825 1 630 . 1 . 1 196 196 LYS N N 15 125.5546533 0.06312459578 . . . . . . . 196 LYS N . 51825 1 stop_ save_