Table 2.
Crosspeaks in 2D NCOCX spectrum of HET-s(218) fibrils.
| NCOCX crosspeak number | 15N shift (ppm) | 13C shift (ppm) | εN (ppm) | εC (ppm) | nmax | possible residue types | final assignment (1-72 numbering) | final assignment (standard numbering) |
|---|---|---|---|---|---|---|---|---|
| 1 | 119.0 | 54.0 | 0.3 | 0.15 | 1 | A | 30 | A247 |
| 2 | 120.5 | 52.9 | 0.3 | 0.15 | 1 | A | 31 | A248 |
| 3 | 118.1 | 51.1 | 0.3 | 0.15 | 1 | A | 20 | A237 |
| 4 | 123.1 | 47.4 | 0.3 | 0.15 | 1 | A | 11 | A228 |
| 5 | 118.8 | 49.9 | 0.3 | 0.15 | 1 | N | 9 | N226 |
| 6 | 117.3 | 50.3 | 0.3 | 0.15 | 1 | N | 45 | N262 |
| 7 | 120.4 | 49.7 | 0.3 | 0.15 | 1 | DN | 62 | N279 |
| 8 | 122.5 | 49.3 | 0.3 | 0.15 | 1 | DN | 26 | N243 |
| 9 | 116.7 | 51.7 | 0.3 | 0.15 | 1 | EQ | 17 | E234 |
| 10 | 128.4 | 52.4 | 0.3 | 0.15 | 1 | EQ | 63 | E280 |
| 11 | 112.9 | 57.4 | 0.3 | 0.15 | 1 | EQ | 48 | E265 |
| 12 | 122.6 | 56.7 | 0.3 | 0.15 | 1 | EQ | 18 | E235 |
| 13 | 116.2 | 52.1 | 0.3 | 0.15 | 1 | EQ | 55 | E272 |
| 14 | 131.3 | 50.8 | 0.3 | 0.15 | 1 | EQKR | 23 | Q240 |
| 15 | 128.3 | 46.4 | 0.3 | 0.15 | 1 | G | 54 | G271 |
| 16 | 121.3 | 42.5 | 0.3 | 0.15 | 1 | G | 52 | G269 |
| 17 | 114.3 | 41.9 | 0.3 | 0.15 | 1 | G | 61 | G278 |
| 18 | 109.9 | 41.7 | 0.3 | 0.15 | 1 | G | 25 | G242 |
| 19 | 113.7 | 44.1 | 0.3 | 0.15 | 1 | G | 65 | G282 |
| 20 | 117.6 | 41.7 | 0.3 | 0.15 | 1 | G | 66 | G283 |
| 21 | 123.5 | 42.3 | 0.3 | 0.15 | 1 | G | 68** | G285** |
| 22 | 119.8 | 43.3 | 0.3 | 0.15 | 1 | G | 36** | G253** |
| 23 | 129.6 | 58.9 | 0.3 | 0.15 | 1 | I | 14 | I231 |
| 24 | 111.2 | 56.8 | 0.3 | 0.15 | 1 | I | 60 | I277 |
| 25 | 117.9 | 57.5 | 0.3 | 0.15 | 1 | K | 12 | K229 |
| 26 | 115.2 | 52.2 | 0.3 | 0.15 | 1 | K | 53 | K270 |
| 27 | 113.4 | 50.8 | 0.3 | 0.15 | 1 | L | 24 | L241 |
| 28 | 130.0 | 50.6 | 0.3 | 0.15 | 1 | L | 59 | L276 |
| 29 | 122.4 | 51.2 | 0.3 | 0.15 | 1 | LDNF | 13 | D230 |
| 30 | 125.4 | 52.6 | 0.3 | 0.15 | 1 | R | 19 | R236 |
| 31 | 117.8 | 57.1 | 0.3 | 0.15 | 1 | S | 56 | S273 |
| 32 | 124.9 | 54.3 | 0.3 | 0.15 | 1 | S | 46 | S263 |
| 33 | 122.7 | 54.7 | 0.3 | 0.15 | 1 | S | 10 | S227 |
| 34 | 108.6 | 55.2 | 0.3 | 0.15 | 1 | not AGT | 67** | K284** |
| 35 | 120.9 | 60.4 | 0.3 | 0.15 | 1 | T | 29 | T246 |
| 36 | 127.8 | 59.2 | 0.3 | 0.15 | 1 | T | 44 | T261 |
| 37 | 124.1 | 58.9 | 0.3 | 0.15 | 1 | T | 49 | T266 |
| 38 | 119.8 | 57.5 | 0.3 | 0.15 | 1 | T | 16 | T233 |
| 39 | 123.6 | 64.2 | 0.3 | 0.15 | 1 | T | 43 | T260 |
| 40 | 126.4 | 57.9 | 0.3 | 0.15 | 1 | V | 22 | V239 |
| 41 | 130.1 | 58.3 | 0.3 | 0.15 | 1 | V | 58 | V275 |
| 42 | 128.1 | 58.7 | 0.3 | 0.15 | 1 | V | 50 | V267 |
| 43 | 126.9 | 55.1 | 0.3 | 0.15 | 1 | V | 47 | V264 |
| 44 | 113.1 | 59.1 | 0.3 | 0.15 | 1 | V | 51 | V268 |
| 45 | 128.8 | 60.0 | 0.3 | 0.15 | 1 | V | 27 | V244 |
| 46 | 116.3 | 59.0 | 0.3 | 0.15 | 1 | V | 28 | V245 |
| 47 | 113.2 | 52.2 | 0.3 | 0.15 | 1 | EQKR | 15 | R232 |
| 48 | 122.5 | 52.5 | 0.3 | 0.15 | 1 | EQKR | 21 | R238 |
| 49 | 122.6 | 52.9 | 0.3 | 0.15 | 1 | EQKR | 57 | R274 |
| 50 | 110.0 | 54.0 | 0.3 | 0.15 | 1 | Y | 64 | Y281 |