data_50026 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50026 _Entry.Title ; 2H,15N,13C-labeled FUS-LC fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-10-01 _Entry.Accession_date 2019-10-01 _Entry.Last_release_date 2019-10-02 _Entry.Original_release_date 2019-10-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'chemical shifts of 2H,15N,13C-labeled FUS-LC fibrils' _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 Dylan Murray . T. . . 50026 2 Robert Tycko . . . . 50026 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'National Insitutes of Health' . 50026 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50026 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 136 50026 '15N chemical shifts' 53 50026 '1H chemical shifts' 52 50026 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-09-21 . original BMRB . 50026 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50026 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31895552 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Side Chain Hydrogen-Bonding Interactions within Amyloid-like Fibrils Formed by the Low-Complexity Domain of FUS: Evidence from Solid State Nuclear Magnetic Resonance Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 59 _Citation.Journal_issue 4 _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 364 _Citation.Page_last 378 _Citation.Year 2020 _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 Dylan Murray . T. . . 50026 1 2 Robert Tycko . . . . 50026 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50026 _Assembly.ID 1 _Assembly.Name '2H,15N,13C-labeled FUS-LC fibrils' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'FUS-LC fibril' 1 $entity_1 . . yes native no no . . . 50026 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50026 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSYYHHHHHHDYDIPTTENL YFQGAMDPASNDYTQQATQS YGAYPTQPGQGYSQQSSQPY GQQSYSGYSQSTDTSGYGQS SYSSYGQSTSQNTGYGTQST PQGYGSTGGYGSSQSSQSSY GQQSSYPGYGQQPAPSSTSG SYGSSSQSSSYGQPQSGSYS QQPSYGGQQQSYGQQQSYNP PQGYGQQNQYNSSSGGGGGG GGGGNYGQDQSSMSSGGGSG GGYGNQDQSGGGGSGGYGQQ DRG ; _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 243 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 -10 MET . 50026 1 2 -9 SER . 50026 1 3 -8 TYR . 50026 1 4 -7 TYR . 50026 1 5 -6 HIS . 50026 1 6 -5 HIS . 50026 1 7 -4 HIS . 50026 1 8 -3 HIS . 50026 1 9 -2 HIS . 50026 1 10 -1 HIS . 50026 1 11 0 ASP . 50026 1 12 1 TYR . 50026 1 13 2 ASP . 50026 1 14 3 ILE . 50026 1 15 4 PRO . 50026 1 16 5 THR . 50026 1 17 6 THR . 50026 1 18 7 GLU . 50026 1 19 8 ASN . 50026 1 20 9 LEU . 50026 1 21 10 TYR . 50026 1 22 11 PHE . 50026 1 23 12 GLN . 50026 1 24 13 GLY . 50026 1 25 14 ALA . 50026 1 26 15 MET . 50026 1 27 16 ASP . 50026 1 28 17 PRO . 50026 1 29 18 ALA . 50026 1 30 19 SER . 50026 1 31 20 ASN . 50026 1 32 21 ASP . 50026 1 33 22 TYR . 50026 1 34 23 THR . 50026 1 35 24 GLN . 50026 1 36 25 GLN . 50026 1 37 26 ALA . 50026 1 38 27 THR . 50026 1 39 28 GLN . 50026 1 40 29 SER . 50026 1 41 30 TYR . 50026 1 42 31 GLY . 50026 1 43 32 ALA . 50026 1 44 33 TYR . 50026 1 45 34 PRO . 50026 1 46 35 THR . 50026 1 47 36 GLN . 50026 1 48 37 PRO . 50026 1 49 38 GLY . 50026 1 50 39 GLN . 50026 1 51 40 GLY . 50026 1 52 41 TYR . 50026 1 53 42 SER . 50026 1 54 43 GLN . 50026 1 55 44 GLN . 50026 1 56 45 SER . 50026 1 57 46 SER . 50026 1 58 47 GLN . 50026 1 59 48 PRO . 50026 1 60 49 TYR . 50026 1 61 50 GLY . 50026 1 62 51 GLN . 50026 1 63 52 GLN . 50026 1 64 53 SER . 50026 1 65 54 TYR . 50026 1 66 55 SER . 50026 1 67 56 GLY . 50026 1 68 57 TYR . 50026 1 69 58 SER . 50026 1 70 59 GLN . 50026 1 71 60 SER . 50026 1 72 61 THR . 50026 1 73 62 ASP . 50026 1 74 63 THR . 50026 1 75 64 SER . 50026 1 76 65 GLY . 50026 1 77 66 TYR . 50026 1 78 67 GLY . 50026 1 79 68 GLN . 50026 1 80 69 SER . 50026 1 81 70 SER . 50026 1 82 71 TYR . 50026 1 83 72 SER . 50026 1 84 73 SER . 50026 1 85 74 TYR . 50026 1 86 75 GLY . 50026 1 87 76 GLN . 50026 1 88 77 SER . 50026 1 89 78 THR . 50026 1 90 79 SER . 50026 1 91 80 GLN . 50026 1 92 81 ASN . 50026 1 93 82 THR . 50026 1 94 83 GLY . 50026 1 95 84 TYR . 50026 1 96 85 GLY . 50026 1 97 86 THR . 50026 1 98 87 GLN . 50026 1 99 88 SER . 50026 1 100 89 THR . 50026 1 101 90 PRO . 50026 1 102 91 GLN . 50026 1 103 92 GLY . 50026 1 104 93 TYR . 50026 1 105 94 GLY . 50026 1 106 95 SER . 50026 1 107 96 THR . 50026 1 108 97 GLY . 50026 1 109 98 GLY . 50026 1 110 99 TYR . 50026 1 111 100 GLY . 50026 1 112 101 SER . 50026 1 113 102 SER . 50026 1 114 103 GLN . 50026 1 115 104 SER . 50026 1 116 105 SER . 50026 1 117 106 GLN . 50026 1 118 107 SER . 50026 1 119 108 SER . 50026 1 120 109 TYR . 50026 1 121 110 GLY . 50026 1 122 111 GLN . 50026 1 123 112 GLN . 50026 1 124 113 SER . 50026 1 125 114 SER . 50026 1 126 115 TYR . 50026 1 127 116 PRO . 50026 1 128 117 GLY . 50026 1 129 118 TYR . 50026 1 130 119 GLY . 50026 1 131 120 GLN . 50026 1 132 121 GLN . 50026 1 133 122 PRO . 50026 1 134 123 ALA . 50026 1 135 124 PRO . 50026 1 136 125 SER . 50026 1 137 126 SER . 50026 1 138 127 THR . 50026 1 139 128 SER . 50026 1 140 129 GLY . 50026 1 141 130 SER . 50026 1 142 131 TYR . 50026 1 143 132 GLY . 50026 1 144 133 SER . 50026 1 145 134 SER . 50026 1 146 135 SER . 50026 1 147 136 GLN . 50026 1 148 137 SER . 50026 1 149 138 SER . 50026 1 150 139 SER . 50026 1 151 140 TYR . 50026 1 152 141 GLY . 50026 1 153 142 GLN . 50026 1 154 143 PRO . 50026 1 155 144 GLN . 50026 1 156 145 SER . 50026 1 157 146 GLY . 50026 1 158 147 SER . 50026 1 159 148 TYR . 50026 1 160 149 SER . 50026 1 161 150 GLN . 50026 1 162 151 GLN . 50026 1 163 152 PRO . 50026 1 164 153 SER . 50026 1 165 154 TYR . 50026 1 166 155 GLY . 50026 1 167 156 GLY . 50026 1 168 157 GLN . 50026 1 169 158 GLN . 50026 1 170 159 GLN . 50026 1 171 160 SER . 50026 1 172 161 TYR . 50026 1 173 162 GLY . 50026 1 174 163 GLN . 50026 1 175 164 GLN . 50026 1 176 165 GLN . 50026 1 177 166 SER . 50026 1 178 167 TYR . 50026 1 179 168 ASN . 50026 1 180 169 PRO . 50026 1 181 170 PRO . 50026 1 182 171 GLN . 50026 1 183 172 GLY . 50026 1 184 173 TYR . 50026 1 185 174 GLY . 50026 1 186 175 GLN . 50026 1 187 176 GLN . 50026 1 188 177 ASN . 50026 1 189 178 GLN . 50026 1 190 179 TYR . 50026 1 191 180 ASN . 50026 1 192 181 SER . 50026 1 193 182 SER . 50026 1 194 183 SER . 50026 1 195 184 GLY . 50026 1 196 185 GLY . 50026 1 197 186 GLY . 50026 1 198 187 GLY . 50026 1 199 188 GLY . 50026 1 200 189 GLY . 50026 1 201 190 GLY . 50026 1 202 191 GLY . 50026 1 203 192 GLY . 50026 1 204 193 GLY . 50026 1 205 194 ASN . 50026 1 206 195 TYR . 50026 1 207 196 GLY . 50026 1 208 197 GLN . 50026 1 209 198 ASP . 50026 1 210 199 GLN . 50026 1 211 200 SER . 50026 1 212 201 SER . 50026 1 213 202 MET . 50026 1 214 203 SER . 50026 1 215 204 SER . 50026 1 216 205 GLY . 50026 1 217 206 GLY . 50026 1 218 207 GLY . 50026 1 219 208 SER . 50026 1 220 209 GLY . 50026 1 221 210 GLY . 50026 1 222 211 GLY . 50026 1 223 212 TYR . 50026 1 224 213 GLY . 50026 1 225 214 ASN . 50026 1 226 215 GLN . 50026 1 227 216 ASP . 50026 1 228 217 GLN . 50026 1 229 218 SER . 50026 1 230 219 GLY . 50026 1 231 220 GLY . 50026 1 232 221 GLY . 50026 1 233 222 GLY . 50026 1 234 223 SER . 50026 1 235 224 GLY . 50026 1 236 225 GLY . 50026 1 237 226 TYR . 50026 1 238 227 GLY . 50026 1 239 228 GLN . 50026 1 240 229 GLN . 50026 1 241 230 ASP . 50026 1 242 231 ARG . 50026 1 243 232 GLY . 50026 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 50026 1 . SER 2 2 50026 1 . TYR 3 3 50026 1 . TYR 4 4 50026 1 . HIS 5 5 50026 1 . HIS 6 6 50026 1 . HIS 7 7 50026 1 . HIS 8 8 50026 1 . HIS 9 9 50026 1 . HIS 10 10 50026 1 . ASP 11 11 50026 1 . TYR 12 12 50026 1 . ASP 13 13 50026 1 . ILE 14 14 50026 1 . PRO 15 15 50026 1 . THR 16 16 50026 1 . THR 17 17 50026 1 . GLU 18 18 50026 1 . ASN 19 19 50026 1 . LEU 20 20 50026 1 . TYR 21 21 50026 1 . PHE 22 22 50026 1 . GLN 23 23 50026 1 . GLY 24 24 50026 1 . ALA 25 25 50026 1 . MET 26 26 50026 1 . ASP 27 27 50026 1 . PRO 28 28 50026 1 . ALA 29 29 50026 1 . SER 30 30 50026 1 . ASN 31 31 50026 1 . ASP 32 32 50026 1 . TYR 33 33 50026 1 . THR 34 34 50026 1 . GLN 35 35 50026 1 . GLN 36 36 50026 1 . ALA 37 37 50026 1 . THR 38 38 50026 1 . GLN 39 39 50026 1 . SER 40 40 50026 1 . TYR 41 41 50026 1 . GLY 42 42 50026 1 . ALA 43 43 50026 1 . TYR 44 44 50026 1 . PRO 45 45 50026 1 . THR 46 46 50026 1 . GLN 47 47 50026 1 . PRO 48 48 50026 1 . GLY 49 49 50026 1 . GLN 50 50 50026 1 . GLY 51 51 50026 1 . TYR 52 52 50026 1 . SER 53 53 50026 1 . GLN 54 54 50026 1 . GLN 55 55 50026 1 . SER 56 56 50026 1 . SER 57 57 50026 1 . GLN 58 58 50026 1 . PRO 59 59 50026 1 . TYR 60 60 50026 1 . GLY 61 61 50026 1 . GLN 62 62 50026 1 . GLN 63 63 50026 1 . SER 64 64 50026 1 . TYR 65 65 50026 1 . SER 66 66 50026 1 . GLY 67 67 50026 1 . TYR 68 68 50026 1 . SER 69 69 50026 1 . GLN 70 70 50026 1 . SER 71 71 50026 1 . THR 72 72 50026 1 . ASP 73 73 50026 1 . THR 74 74 50026 1 . SER 75 75 50026 1 . GLY 76 76 50026 1 . TYR 77 77 50026 1 . GLY 78 78 50026 1 . GLN 79 79 50026 1 . SER 80 80 50026 1 . SER 81 81 50026 1 . TYR 82 82 50026 1 . SER 83 83 50026 1 . SER 84 84 50026 1 . TYR 85 85 50026 1 . GLY 86 86 50026 1 . GLN 87 87 50026 1 . SER 88 88 50026 1 . THR 89 89 50026 1 . SER 90 90 50026 1 . GLN 91 91 50026 1 . ASN 92 92 50026 1 . THR 93 93 50026 1 . GLY 94 94 50026 1 . TYR 95 95 50026 1 . GLY 96 96 50026 1 . THR 97 97 50026 1 . GLN 98 98 50026 1 . SER 99 99 50026 1 . THR 100 100 50026 1 . PRO 101 101 50026 1 . GLN 102 102 50026 1 . GLY 103 103 50026 1 . TYR 104 104 50026 1 . GLY 105 105 50026 1 . SER 106 106 50026 1 . THR 107 107 50026 1 . GLY 108 108 50026 1 . GLY 109 109 50026 1 . TYR 110 110 50026 1 . GLY 111 111 50026 1 . SER 112 112 50026 1 . SER 113 113 50026 1 . GLN 114 114 50026 1 . SER 115 115 50026 1 . SER 116 116 50026 1 . GLN 117 117 50026 1 . SER 118 118 50026 1 . SER 119 119 50026 1 . TYR 120 120 50026 1 . GLY 121 121 50026 1 . GLN 122 122 50026 1 . GLN 123 123 50026 1 . SER 124 124 50026 1 . SER 125 125 50026 1 . TYR 126 126 50026 1 . PRO 127 127 50026 1 . GLY 128 128 50026 1 . TYR 129 129 50026 1 . GLY 130 130 50026 1 . GLN 131 131 50026 1 . GLN 132 132 50026 1 . PRO 133 133 50026 1 . ALA 134 134 50026 1 . PRO 135 135 50026 1 . SER 136 136 50026 1 . SER 137 137 50026 1 . THR 138 138 50026 1 . SER 139 139 50026 1 . GLY 140 140 50026 1 . SER 141 141 50026 1 . TYR 142 142 50026 1 . GLY 143 143 50026 1 . SER 144 144 50026 1 . SER 145 145 50026 1 . SER 146 146 50026 1 . GLN 147 147 50026 1 . SER 148 148 50026 1 . SER 149 149 50026 1 . SER 150 150 50026 1 . TYR 151 151 50026 1 . GLY 152 152 50026 1 . GLN 153 153 50026 1 . PRO 154 154 50026 1 . GLN 155 155 50026 1 . SER 156 156 50026 1 . GLY 157 157 50026 1 . SER 158 158 50026 1 . TYR 159 159 50026 1 . SER 160 160 50026 1 . GLN 161 161 50026 1 . GLN 162 162 50026 1 . PRO 163 163 50026 1 . SER 164 164 50026 1 . TYR 165 165 50026 1 . GLY 166 166 50026 1 . GLY 167 167 50026 1 . GLN 168 168 50026 1 . GLN 169 169 50026 1 . GLN 170 170 50026 1 . SER 171 171 50026 1 . TYR 172 172 50026 1 . GLY 173 173 50026 1 . GLN 174 174 50026 1 . GLN 175 175 50026 1 . GLN 176 176 50026 1 . SER 177 177 50026 1 . TYR 178 178 50026 1 . ASN 179 179 50026 1 . PRO 180 180 50026 1 . PRO 181 181 50026 1 . GLN 182 182 50026 1 . GLY 183 183 50026 1 . TYR 184 184 50026 1 . GLY 185 185 50026 1 . GLN 186 186 50026 1 . GLN 187 187 50026 1 . ASN 188 188 50026 1 . GLN 189 189 50026 1 . TYR 190 190 50026 1 . ASN 191 191 50026 1 . SER 192 192 50026 1 . SER 193 193 50026 1 . SER 194 194 50026 1 . GLY 195 195 50026 1 . GLY 196 196 50026 1 . GLY 197 197 50026 1 . GLY 198 198 50026 1 . GLY 199 199 50026 1 . GLY 200 200 50026 1 . GLY 201 201 50026 1 . GLY 202 202 50026 1 . GLY 203 203 50026 1 . GLY 204 204 50026 1 . ASN 205 205 50026 1 . TYR 206 206 50026 1 . GLY 207 207 50026 1 . GLN 208 208 50026 1 . ASP 209 209 50026 1 . GLN 210 210 50026 1 . SER 211 211 50026 1 . SER 212 212 50026 1 . MET 213 213 50026 1 . SER 214 214 50026 1 . SER 215 215 50026 1 . GLY 216 216 50026 1 . GLY 217 217 50026 1 . GLY 218 218 50026 1 . SER 219 219 50026 1 . GLY 220 220 50026 1 . GLY 221 221 50026 1 . GLY 222 222 50026 1 . TYR 223 223 50026 1 . GLY 224 224 50026 1 . ASN 225 225 50026 1 . GLN 226 226 50026 1 . ASP 227 227 50026 1 . GLN 228 228 50026 1 . SER 229 229 50026 1 . GLY 230 230 50026 1 . GLY 231 231 50026 1 . GLY 232 232 50026 1 . GLY 233 233 50026 1 . SER 234 234 50026 1 . GLY 235 235 50026 1 . GLY 236 236 50026 1 . TYR 237 237 50026 1 . GLY 238 238 50026 1 . GLN 239 239 50026 1 . GLN 240 240 50026 1 . ASP 241 241 50026 1 . ARG 242 242 50026 1 . GLY 243 243 50026 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 50026 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50026 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 50026 _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 . . pHis . . . 50026 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50026 _Sample.ID 1 _Sample.Name . _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details 'pelleted fibrils' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '20 mM phosphate, pH 7.4, H2O' _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 FUS-LC '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 50 . . % 10 . . . 50026 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 50026 _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 'ionic strength' 20 0 mM 50026 1 pH 7.4 0.05 pH 50026 1 pressure 1 0 atm 50026 1 temperature 301 2 K 50026 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50026 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T. D. Goddard and D. G. Kneller' . . 50026 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 50026 1 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 50026 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model InfinityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50026 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model InfinityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 50026 _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 '3D NCC' no . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50026 1 2 '3D CANH' no . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50026 1 3 '3D CONH' no . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50026 1 4 '3D NHH' no . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50026 1 5 '3D HN(CO)CX' no . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50026 1 6 '3D CAN(H)H' no . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50026 1 7 '3D CON(H)H' no . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50026 1 8 '3D NHH' no . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50026 1 9 '3D CANH' no . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50026 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 50026 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 'L-alanine powder' 'carboxyl carbon' . . . . ppm 179.65 external direct 1 . . . . . 50026 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 3.97622689 . . . . . 50026 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 external indirect 0.402907564 . . . . . 50026 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 50026 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 'based on linewidths and signal-to-noise ratios in 3D spectra' _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 '3D NCC' . . . 50026 1 2 '3D CANH' . . . 50026 1 3 '3D CONH' . . . 50026 1 4 '3D NHH' . . . 50026 1 5 '3D HN(CO)CX' . . . 50026 1 6 '3D CAN(H)H' . . . 50026 1 7 '3D CON(H)H' . . . 50026 1 8 '3D NHH' . . . 50026 1 9 '3D CANH' . . . 50026 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 51 51 GLY H H 1 8.473 0.05 . . . . . . . 40 G HN . 50026 1 2 . 1 . 1 51 51 GLY C C 13 172.714 0.1 . . . . . . . 40 G CO . 50026 1 3 . 1 . 1 51 51 GLY CA C 13 45.137 0.1 . . . . . . . 40 G CA . 50026 1 4 . 1 . 1 51 51 GLY N N 15 107.143 0.1 . . . . . . . 40 G N . 50026 1 5 . 1 . 1 52 52 TYR H H 1 6.912 0.05 . . . . . . . 41 Y HN . 50026 1 6 . 1 . 1 52 52 TYR C C 13 176.324 0.1 . . . . . . . 41 Y CO . 50026 1 7 . 1 . 1 52 52 TYR CA C 13 57.563 0.1 . . . . . . . 41 Y CA . 50026 1 8 . 1 . 1 52 52 TYR CB C 13 35.583 0.1 . . . . . . . 41 Y CB . 50026 1 9 . 1 . 1 52 52 TYR N N 15 108.868 0.1 . . . . . . . 41 Y N . 50026 1 10 . 1 . 1 53 53 SER H H 1 7.630 0.05 . . . . . . . 42 S HN . 50026 1 11 . 1 . 1 53 53 SER C C 13 172.138 0.1 . . . . . . . 42 S CO . 50026 1 12 . 1 . 1 53 53 SER CA C 13 59.474 0.1 . . . . . . . 42 S CA . 50026 1 13 . 1 . 1 53 53 SER CB C 13 65.014 0.1 . . . . . . . 42 S CB . 50026 1 14 . 1 . 1 53 53 SER N N 15 114.424 0.1 . . . . . . . 42 S N . 50026 1 15 . 1 . 1 54 54 GLN H H 1 9.267 0.05 . . . . . . . 43 Q HN . 50026 1 16 . 1 . 1 54 54 GLN C C 13 176.337 0.1 . . . . . . . 43 Q CO . 50026 1 17 . 1 . 1 54 54 GLN CA C 13 55.069 0.1 . . . . . . . 43 Q CA . 50026 1 18 . 1 . 1 54 54 GLN CB C 13 33.463 0.1 . . . . . . . 43 Q CB . 50026 1 19 . 1 . 1 54 54 GLN N N 15 124.453 0.1 . . . . . . . 43 Q N . 50026 1 20 . 1 . 1 71 71 SER H H 1 8.565 0.05 . . . . . . . 44 S HN . 50026 1 21 . 1 . 1 71 71 SER C C 13 173.782 0.1 . . . . . . . 44 S CO . 50026 1 22 . 1 . 1 71 71 SER CA C 13 56.860 0.1 . . . . . . . 44 S CA . 50026 1 23 . 1 . 1 71 71 SER CB C 13 65.385 0.1 . . . . . . . 44 S CB . 50026 1 24 . 1 . 1 71 71 SER N N 15 121.583 0.1 . . . . . . . 44 S N . 50026 1 25 . 1 . 1 72 72 THR H H 1 9.289 0.05 . . . . . . . 45 T HN . 50026 1 26 . 1 . 1 72 72 THR C C 13 173.610 0.1 . . . . . . . 45 T CO . 50026 1 27 . 1 . 1 72 72 THR CA C 13 63.302 0.1 . . . . . . . 45 T CA . 50026 1 28 . 1 . 1 72 72 THR CB C 13 71.703 0.1 . . . . . . . 45 T CB . 50026 1 29 . 1 . 1 72 72 THR CG2 C 13 21.310 0.1 . . . . . . . 45 T CG . 50026 1 30 . 1 . 1 72 72 THR N N 15 121.773 0.1 . . . . . . . 45 T N . 50026 1 31 . 1 . 1 73 73 ASP H H 1 8.873 0.05 . . . . . . . 46 D HN . 50026 1 32 . 1 . 1 73 73 ASP C C 13 176.717 0.1 . . . . . . . 46 D CO . 50026 1 33 . 1 . 1 73 73 ASP CA C 13 51.123 0.1 . . . . . . . 46 D CA . 50026 1 34 . 1 . 1 73 73 ASP CB C 13 42.929 0.1 . . . . . . . 46 D CB . 50026 1 35 . 1 . 1 73 73 ASP N N 15 127.169 0.1 . . . . . . . 46 D N . 50026 1 36 . 1 . 1 74 74 THR H H 1 10.019 0.05 . . . . . . . 47 T HN . 50026 1 37 . 1 . 1 74 74 THR C C 13 173.863 0.1 . . . . . . . 47 T CO . 50026 1 38 . 1 . 1 74 74 THR CA C 13 63.538 0.1 . . . . . . . 47 T CA . 50026 1 39 . 1 . 1 74 74 THR CB C 13 71.534 0.1 . . . . . . . 47 T CB . 50026 1 40 . 1 . 1 74 74 THR N N 15 121.453 0.1 . . . . . . . 47 T N . 50026 1 41 . 1 . 1 75 75 SER H H 1 9.303 0.05 . . . . . . . 48 S HN . 50026 1 42 . 1 . 1 75 75 SER C C 13 176.776 0.1 . . . . . . . 48 S CO . 50026 1 43 . 1 . 1 75 75 SER CA C 13 59.443 0.1 . . . . . . . 48 S CA . 50026 1 44 . 1 . 1 75 75 SER CB C 13 63.282 0.1 . . . . . . . 48 S CB . 50026 1 45 . 1 . 1 75 75 SER N N 15 121.203 0.1 . . . . . . . 48 S N . 50026 1 46 . 1 . 1 76 76 GLY H H 1 8.288 0.05 . . . . . . . 49 G HN . 50026 1 47 . 1 . 1 76 76 GLY C C 13 174.024 0.1 . . . . . . . 49 G CO . 50026 1 48 . 1 . 1 76 76 GLY CA C 13 44.712 0.1 . . . . . . . 49 G CA . 50026 1 49 . 1 . 1 76 76 GLY N N 15 114.154 0.1 . . . . . . . 49 G N . 50026 1 50 . 1 . 1 77 77 TYR H H 1 7.168 0.05 . . . . . . . 50 Y HN . 50026 1 51 . 1 . 1 77 77 TYR C C 13 173.966 0.1 . . . . . . . 50 Y CO . 50026 1 52 . 1 . 1 77 77 TYR CA C 13 61.652 0.1 . . . . . . . 50 Y CA . 50026 1 53 . 1 . 1 77 77 TYR CB C 13 37.448 0.1 . . . . . . . 50 Y CB . 50026 1 54 . 1 . 1 77 77 TYR N N 15 104.835 0.1 . . . . . . . 50 Y N . 50026 1 55 . 1 . 1 78 78 GLY H H 1 7.748 0.05 . . . . . . . 51 G HN . 50026 1 56 . 1 . 1 78 78 GLY C C 13 172.682 0.1 . . . . . . . 51 G CO . 50026 1 57 . 1 . 1 78 78 GLY CA C 13 43.159 0.1 . . . . . . . 51 G CA . 50026 1 58 . 1 . 1 78 78 GLY N N 15 108.145 0.1 . . . . . . . 51 G N . 50026 1 59 . 1 . 1 79 79 GLN H H 1 7.891 0.05 . . . . . . . 52 Q HN . 50026 1 60 . 1 . 1 79 79 GLN HE21 H 1 6.467 0.05 . . . . . . . 52 Q HE21 . 50026 1 61 . 1 . 1 79 79 GLN HE22 H 1 6.467 0.05 . . . . . . . 52 Q HE22 . 50026 1 62 . 1 . 1 79 79 GLN C C 13 176.684 0.1 . . . . . . . 52 Q CO . 50026 1 63 . 1 . 1 79 79 GLN CA C 13 56.503 0.1 . . . . . . . 52 Q CA . 50026 1 64 . 1 . 1 79 79 GLN CB C 13 26.685 0.1 . . . . . . . 52 Q CB . 50026 1 65 . 1 . 1 79 79 GLN CG C 13 35.005 0.1 . . . . . . . 52 Q CG . 50026 1 66 . 1 . 1 79 79 GLN CD C 13 181.530 0.1 . . . . . . . 52 Q CD . 50026 1 67 . 1 . 1 79 79 GLN N N 15 110.284 0.1 . . . . . . . 52 Q N . 50026 1 68 . 1 . 1 79 79 GLN NE2 N 15 110.837 0.1 . . . . . . . 52 Q NE2 . 50026 1 69 . 1 . 1 80 80 SER H H 1 8.168 0.05 . . . . . . . 53 S HN . 50026 1 70 . 1 . 1 80 80 SER C C 13 173.676 0.1 . . . . . . . 53 S CO . 50026 1 71 . 1 . 1 80 80 SER CA C 13 58.231 0.1 . . . . . . . 53 S CA . 50026 1 72 . 1 . 1 80 80 SER CB C 13 66.094 0.1 . . . . . . . 53 S CB . 50026 1 73 . 1 . 1 80 80 SER N N 15 116.443 0.1 . . . . . . . 53 S N . 50026 1 74 . 1 . 1 81 81 SER H H 1 8.701 0.05 . . . . . . . 54 S HN . 50026 1 75 . 1 . 1 81 81 SER C C 13 175.787 0.1 . . . . . . . 54 S CO . 50026 1 76 . 1 . 1 81 81 SER CA C 13 56.294 0.1 . . . . . . . 54 S CA . 50026 1 77 . 1 . 1 81 81 SER CB C 13 65.735 0.1 . . . . . . . 54 S CB . 50026 1 78 . 1 . 1 81 81 SER N N 15 114.034 0.1 . . . . . . . 54 S N . 50026 1 79 . 1 . 1 82 82 TYR H H 1 7.875 0.05 . . . . . . . 55 Y HN . 50026 1 80 . 1 . 1 82 82 TYR C C 13 173.791 0.1 . . . . . . . 55 Y CO . 50026 1 81 . 1 . 1 82 82 TYR N N 15 123.258 0.1 . . . . . . . 55 Y N . 50026 1 82 . 1 . 1 83 83 SER H H 1 9.159 0.05 . . . . . . . 56 S HN . 50026 1 83 . 1 . 1 83 83 SER CA C 13 52.719 0.1 . . . . . . . 56 S CA . 50026 1 84 . 1 . 1 83 83 SER N N 15 124.634 0.1 . . . . . . . 56 S N . 50026 1 85 . 1 . 1 91 91 GLN C C 13 172.378 0.1 . . . . . . . 62 Q CO . 50026 1 86 . 1 . 1 92 92 ASN H H 1 8.184 0.05 . . . . . . . 63 N HN . 50026 1 87 . 1 . 1 92 92 ASN C C 13 177.523 0.1 . . . . . . . 63 N CO . 50026 1 88 . 1 . 1 92 92 ASN CA C 13 56.354 0.1 . . . . . . . 63 N CA . 50026 1 89 . 1 . 1 92 92 ASN CB C 13 41.030 0.1 . . . . . . . 63 N CB . 50026 1 90 . 1 . 1 92 92 ASN N N 15 120.894 0.1 . . . . . . . 63 N N . 50026 1 91 . 1 . 1 93 93 THR H H 1 9.039 0.05 . . . . . . . 64 T HN . 50026 1 92 . 1 . 1 93 93 THR CA C 13 61.316 0.1 . . . . . . . 64 T CA . 50026 1 93 . 1 . 1 93 93 THR N N 15 114.753 0.1 . . . . . . . 64 T N . 50026 1 94 . 1 . 1 94 94 GLY H H 1 9.100 0.05 . . . . . . . 65 G HN . 50026 1 95 . 1 . 1 94 94 GLY C C 13 171.358 0.1 . . . . . . . 65 G CO . 50026 1 96 . 1 . 1 94 94 GLY CA C 13 45.837 0.1 . . . . . . . 65 G CA . 50026 1 97 . 1 . 1 94 94 GLY N N 15 115.967 0.1 . . . . . . . 65 G N . 50026 1 98 . 1 . 1 95 95 TYR H H 1 8.776 0.05 . . . . . . . 66 Y HN . 50026 1 99 . 1 . 1 95 95 TYR CA C 13 57.961 0.1 . . . . . . . 66 Y CA . 50026 1 100 . 1 . 1 95 95 TYR CB C 13 41.502 0.1 . . . . . . . 66 Y CB . 50026 1 101 . 1 . 1 95 95 TYR N N 15 122.885 0.1 . . . . . . . 66 Y N . 50026 1 102 . 1 . 1 96 96 GLY H H 1 9.116 0.05 . . . . . . . 67 G HN . 50026 1 103 . 1 . 1 96 96 GLY C C 13 174.333 0.1 . . . . . . . 67 G CO . 50026 1 104 . 1 . 1 96 96 GLY CA C 13 47.310 0.1 . . . . . . . 67 G CA . 50026 1 105 . 1 . 1 96 96 GLY N N 15 115.021 0.1 . . . . . . . 67 G N . 50026 1 106 . 1 . 1 97 97 THR H H 1 7.795 0.05 . . . . . . . 68 T HN . 50026 1 107 . 1 . 1 97 97 THR C C 13 172.514 0.1 . . . . . . . 68 T CO . 50026 1 108 . 1 . 1 97 97 THR CA C 13 61.477 0.1 . . . . . . . 68 T CA . 50026 1 109 . 1 . 1 97 97 THR CB C 13 70.163 0.1 . . . . . . . 68 T CB . 50026 1 110 . 1 . 1 97 97 THR N N 15 115.211 0.1 . . . . . . . 68 T N . 50026 1 111 . 1 . 1 98 98 GLN H H 1 8.908 0.05 . . . . . . . 69 Q HN . 50026 1 112 . 1 . 1 98 98 GLN C C 13 174.325 0.1 . . . . . . . 69 Q CO . 50026 1 113 . 1 . 1 98 98 GLN CA C 13 54.087 0.1 . . . . . . . 69 Q CA . 50026 1 114 . 1 . 1 98 98 GLN CB C 13 34.113 0.1 . . . . . . . 69 Q CB . 50026 1 115 . 1 . 1 98 98 GLN N N 15 127.054 0.1 . . . . . . . 69 Q N . 50026 1 116 . 1 . 1 99 99 SER H H 1 8.444 0.05 . . . . . . . 70 S HN . 50026 1 117 . 1 . 1 99 99 SER C C 13 174.309 0.1 . . . . . . . 70 S CO . 50026 1 118 . 1 . 1 99 99 SER CA C 13 54.726 0.1 . . . . . . . 70 S CA . 50026 1 119 . 1 . 1 99 99 SER CB C 13 63.874 0.1 . . . . . . . 70 S CB . 50026 1 120 . 1 . 1 99 99 SER N N 15 120.143 0.1 . . . . . . . 70 S N . 50026 1 121 . 1 . 1 101 101 PRO C C 13 176.843 0.1 . . . . . . . 72 P CO . 50026 1 122 . 1 . 1 101 101 PRO CA C 13 62.460 0.1 . . . . . . . 72 P CA . 50026 1 123 . 1 . 1 101 101 PRO CB C 13 31.873 0.1 . . . . . . . 72 P CB . 50026 1 124 . 1 . 1 102 102 GLN H H 1 9.087 0.05 . . . . . . . 73 Q HN . 50026 1 125 . 1 . 1 102 102 GLN C C 13 175.545 0.1 . . . . . . . 73 Q CO . 50026 1 126 . 1 . 1 102 102 GLN CA C 13 54.525 0.1 . . . . . . . 73 Q CA . 50026 1 127 . 1 . 1 102 102 GLN CB C 13 32.871 0.1 . . . . . . . 73 Q CB . 50026 1 128 . 1 . 1 102 102 GLN CG C 13 34.229 0.1 . . . . . . . 73 Q CG . 50026 1 129 . 1 . 1 102 102 GLN N N 15 121.299 0.1 . . . . . . . 73 Q N . 50026 1 130 . 1 . 1 103 103 GLY H H 1 8.659 0.05 . . . . . . . 74 G HN . 50026 1 131 . 1 . 1 103 103 GLY C C 13 174.407 0.1 . . . . . . . 74 G CO . 50026 1 132 . 1 . 1 103 103 GLY CA C 13 46.256 0.1 . . . . . . . 74 G CA . 50026 1 133 . 1 . 1 103 103 GLY N N 15 110.149 0.1 . . . . . . . 74 G N . 50026 1 134 . 1 . 1 104 104 TYR H H 1 9.184 0.05 . . . . . . . 75 Y HN . 50026 1 135 . 1 . 1 104 104 TYR C C 13 177.985 0.1 . . . . . . . 75 Y CO . 50026 1 136 . 1 . 1 104 104 TYR CA C 13 59.983 0.1 . . . . . . . 75 Y CA . 50026 1 137 . 1 . 1 104 104 TYR CB C 13 39.530 0.1 . . . . . . . 75 Y CB . 50026 1 138 . 1 . 1 104 104 TYR N N 15 126.822 0.1 . . . . . . . 75 Y N . 50026 1 139 . 1 . 1 105 105 GLY H H 1 7.652 0.05 . . . . . . . 76 G HN . 50026 1 140 . 1 . 1 105 105 GLY C C 13 176.078 0.1 . . . . . . . 76 G CO . 50026 1 141 . 1 . 1 105 105 GLY CA C 13 45.774 0.1 . . . . . . . 76 G CA . 50026 1 142 . 1 . 1 105 105 GLY N N 15 103.533 0.1 . . . . . . . 76 G N . 50026 1 143 . 1 . 1 106 106 SER H H 1 9.265 0.05 . . . . . . . 77 S HN . 50026 1 144 . 1 . 1 106 106 SER C C 13 175.095 0.1 . . . . . . . 77 S CO . 50026 1 145 . 1 . 1 106 106 SER CA C 13 58.606 0.1 . . . . . . . 77 S CA . 50026 1 146 . 1 . 1 106 106 SER CB C 13 65.057 0.1 . . . . . . . 77 S CB . 50026 1 147 . 1 . 1 106 106 SER N N 15 118.837 0.1 . . . . . . . 77 S N . 50026 1 148 . 1 . 1 107 107 THR H H 1 8.759 0.05 . . . . . . . 78 T HN . 50026 1 149 . 1 . 1 107 107 THR C C 13 174.013 0.1 . . . . . . . 78 T CO . 50026 1 150 . 1 . 1 107 107 THR CA C 13 62.654 0.1 . . . . . . . 78 T CA . 50026 1 151 . 1 . 1 107 107 THR CB C 13 69.914 0.1 . . . . . . . 78 T CB . 50026 1 152 . 1 . 1 107 107 THR CG2 C 13 19.671 0.1 . . . . . . . 78 T CG . 50026 1 153 . 1 . 1 107 107 THR N N 15 123.364 0.1 . . . . . . . 78 T N . 50026 1 154 . 1 . 1 108 108 GLY H H 1 9.202 0.05 . . . . . . . 79 G HN . 50026 1 155 . 1 . 1 108 108 GLY C C 13 172.636 0.1 . . . . . . . 79 G CO . 50026 1 156 . 1 . 1 108 108 GLY CA C 13 43.884 0.1 . . . . . . . 79 G CA . 50026 1 157 . 1 . 1 108 108 GLY N N 15 115.758 0.1 . . . . . . . 79 G N . 50026 1 158 . 1 . 1 109 109 GLY H H 1 8.047 0.05 . . . . . . . 80 G HN . 50026 1 159 . 1 . 1 109 109 GLY C C 13 172.094 0.1 . . . . . . . 80 G CO . 50026 1 160 . 1 . 1 109 109 GLY CA C 13 43.836 0.1 . . . . . . . 80 G CA . 50026 1 161 . 1 . 1 109 109 GLY N N 15 109.771 0.1 . . . . . . . 80 G N . 50026 1 162 . 1 . 1 110 110 TYR H H 1 7.678 0.05 . . . . . . . 81 Y HN . 50026 1 163 . 1 . 1 110 110 TYR C C 13 177.472 0.1 . . . . . . . 81 Y CO . 50026 1 164 . 1 . 1 110 110 TYR CA C 13 61.585 0.1 . . . . . . . 81 Y CA . 50026 1 165 . 1 . 1 110 110 TYR CB C 13 39.341 0.1 . . . . . . . 81 Y CB . 50026 1 166 . 1 . 1 110 110 TYR N N 15 121.219 0.1 . . . . . . . 81 Y N . 50026 1 167 . 1 . 1 111 111 GLY H H 1 8.508 0.05 . . . . . . . 82 G HN . 50026 1 168 . 1 . 1 111 111 GLY C C 13 175.207 0.1 . . . . . . . 82 G CO . 50026 1 169 . 1 . 1 111 111 GLY CA C 13 48.980 0.1 . . . . . . . 82 G CA . 50026 1 170 . 1 . 1 111 111 GLY N N 15 107.848 0.1 . . . . . . . 82 G N . 50026 1 171 . 1 . 1 112 112 SER H H 1 6.948 0.05 . . . . . . . 83 S HN . 50026 1 172 . 1 . 1 112 112 SER C C 13 173.326 0.1 . . . . . . . 83 S CO . 50026 1 173 . 1 . 1 112 112 SER CA C 13 57.444 0.1 . . . . . . . 83 S CA . 50026 1 174 . 1 . 1 112 112 SER CB C 13 65.723 0.1 . . . . . . . 83 S CB . 50026 1 175 . 1 . 1 112 112 SER N N 15 109.387 0.1 . . . . . . . 83 S N . 50026 1 176 . 1 . 1 113 113 SER H H 1 7.593 0.05 . . . . . . . 84 S HN . 50026 1 177 . 1 . 1 113 113 SER C C 13 175.620 0.1 . . . . . . . 84 S CO . 50026 1 178 . 1 . 1 113 113 SER CA C 13 55.975 0.1 . . . . . . . 84 S CA . 50026 1 179 . 1 . 1 113 113 SER N N 15 116.540 0.1 . . . . . . . 84 S N . 50026 1 180 . 1 . 1 114 114 GLN H H 1 8.140 0.05 . . . . . . . 85 Q HN . 50026 1 181 . 1 . 1 114 114 GLN CA C 13 54.879 0.1 . . . . . . . 85 Q CA . 50026 1 182 . 1 . 1 114 114 GLN N N 15 127.874 0.1 . . . . . . . 85 Q N . 50026 1 183 . 1 . 1 115 115 SER H H 1 8.927 0.05 . . . . . . . 86 S HN . 50026 1 184 . 1 . 1 115 115 SER CA C 13 56.132 0.1 . . . . . . . 86 S CA . 50026 1 185 . 1 . 1 115 115 SER CB C 13 66.674 0.1 . . . . . . . 86 S CB . 50026 1 186 . 1 . 1 115 115 SER N N 15 120.160 0.1 . . . . . . . 86 S N . 50026 1 187 . 1 . 1 116 116 SER C C 13 173.532 0.1 . . . . . . . 87 S CO . 50026 1 188 . 1 . 1 116 116 SER CA C 13 58.708 0.1 . . . . . . . 87 S CA . 50026 1 189 . 1 . 1 116 116 SER CB C 13 65.244 0.1 . . . . . . . 87 S CB . 50026 1 190 . 1 . 1 116 116 SER N N 15 113.418 0.1 . . . . . . . 87 S N . 50026 1 191 . 1 . 1 117 117 GLN H H 1 7.296 0.05 . . . . . . . 88 Q HN . 50026 1 192 . 1 . 1 117 117 GLN C C 13 172.524 0.1 . . . . . . . 88 Q CO . 50026 1 193 . 1 . 1 117 117 GLN CA C 13 57.998 0.1 . . . . . . . 88 Q CA . 50026 1 194 . 1 . 1 117 117 GLN N N 15 107.361 0.1 . . . . . . . 88 Q N . 50026 1 195 . 1 . 1 118 118 SER H H 1 7.897 0.05 . . . . . . . 89 S HN . 50026 1 196 . 1 . 1 118 118 SER C C 13 174.458 0.1 . . . . . . . 89 S CO . 50026 1 197 . 1 . 1 118 118 SER CA C 13 56.329 0.1 . . . . . . . 89 S CA . 50026 1 198 . 1 . 1 118 118 SER CB C 13 65.340 0.1 . . . . . . . 89 S CB . 50026 1 199 . 1 . 1 118 118 SER N N 15 118.425 0.1 . . . . . . . 89 S N . 50026 1 200 . 1 . 1 119 119 SER H H 1 8.593 0.05 . . . . . . . 90 S HN . 50026 1 201 . 1 . 1 119 119 SER N N 15 117.903 0.1 . . . . . . . 90 S N . 50026 1 202 . 1 . 1 120 120 TYR C C 13 176.785 0.1 . . . . . . . 91 Y CO . 50026 1 203 . 1 . 1 120 120 TYR CA C 13 55.334 0.1 . . . . . . . 91 Y CA . 50026 1 204 . 1 . 1 121 121 GLY H H 1 7.592 0.05 . . . . . . . 92 G HN . 50026 1 205 . 1 . 1 121 121 GLY C C 13 174.775 0.1 . . . . . . . 92 G CO . 50026 1 206 . 1 . 1 121 121 GLY CA C 13 46.905 0.1 . . . . . . . 92 G CA . 50026 1 207 . 1 . 1 121 121 GLY N N 15 100.103 0.1 . . . . . . . 92 G N . 50026 1 208 . 1 . 1 122 122 GLN H H 1 7.120 0.05 . . . . . . . 93 Q HN . 50026 1 209 . 1 . 1 122 122 GLN C C 13 176.223 0.1 . . . . . . . 93 Q CO . 50026 1 210 . 1 . 1 122 122 GLN CA C 13 58.481 0.1 . . . . . . . 93 Q CA . 50026 1 211 . 1 . 1 122 122 GLN CB C 13 28.545 0.1 . . . . . . . 93 Q CB . 50026 1 212 . 1 . 1 122 122 GLN N N 15 115.915 0.1 . . . . . . . 93 Q N . 50026 1 213 . 1 . 1 123 123 GLN H H 1 8.589 0.05 . . . . . . . 94 Q HN . 50026 1 214 . 1 . 1 123 123 GLN C C 13 175.616 0.1 . . . . . . . 94 Q CO . 50026 1 215 . 1 . 1 123 123 GLN CA C 13 55.001 0.1 . . . . . . . 94 Q CA . 50026 1 216 . 1 . 1 123 123 GLN CB C 13 33.953 0.1 . . . . . . . 94 Q CB . 50026 1 217 . 1 . 1 123 123 GLN N N 15 117.398 0.1 . . . . . . . 94 Q N . 50026 1 218 . 1 . 1 124 124 SER H H 1 7.815 0.05 . . . . . . . 95 S HN . 50026 1 219 . 1 . 1 124 124 SER C C 13 170.969 0.1 . . . . . . . 95 S CO . 50026 1 220 . 1 . 1 124 124 SER CA C 13 58.683 0.1 . . . . . . . 95 S CA . 50026 1 221 . 1 . 1 124 124 SER N N 15 123.661 0.1 . . . . . . . 95 S N . 50026 1 222 . 1 . 1 135 135 PRO C C 13 171.384 0.1 . . . . . . . 106 P CO . 50026 1 223 . 1 . 1 136 136 SER H H 1 8.080 0.05 . . . . . . . 107 S HN . 50026 1 224 . 1 . 1 136 136 SER C C 13 172.254 0.1 . . . . . . . 107 S CO . 50026 1 225 . 1 . 1 136 136 SER CA C 13 59.080 0.1 . . . . . . . 107 S CA . 50026 1 226 . 1 . 1 136 136 SER CB C 13 68.779 0.1 . . . . . . . 107 S CB . 50026 1 227 . 1 . 1 136 136 SER N N 15 112.143 0.1 . . . . . . . 107 S N . 50026 1 228 . 1 . 1 137 137 SER H H 1 8.352 0.05 . . . . . . . 108 S HN . 50026 1 229 . 1 . 1 137 137 SER C C 13 172.360 0.1 . . . . . . . 108 S CO . 50026 1 230 . 1 . 1 137 137 SER CA C 13 55.415 0.1 . . . . . . . 108 S CA . 50026 1 231 . 1 . 1 137 137 SER CB C 13 62.328 0.1 . . . . . . . 108 S CB . 50026 1 232 . 1 . 1 137 137 SER N N 15 114.214 0.1 . . . . . . . 108 S N . 50026 1 233 . 1 . 1 138 138 THR C C 13 174.260 0.1 . . . . . . . 109 T CO . 50026 1 234 . 1 . 1 138 138 THR CA C 13 61.467 0.1 . . . . . . . 109 T CA . 50026 1 235 . 1 . 1 138 138 THR N N 15 120.950 0.1 . . . . . . . 109 T N . 50026 1 236 . 1 . 1 139 139 SER H H 1 8.807 0.05 . . . . . . . 110 S HN . 50026 1 237 . 1 . 1 139 139 SER C C 13 174.716 0.1 . . . . . . . 110 S CO . 50026 1 238 . 1 . 1 139 139 SER CA C 13 55.920 0.1 . . . . . . . 110 S CA . 50026 1 239 . 1 . 1 139 139 SER N N 15 115.952 0.1 . . . . . . . 110 S N . 50026 1 240 . 1 . 1 140 140 GLY H H 1 7.923 0.05 . . . . . . . 111 G HN . 50026 1 241 . 1 . 1 140 140 GLY N N 15 113.267 0.1 . . . . . . . 111 G N . 50026 1 stop_ save_