Table 2.
First rank solution for assignments of 3CWI-2K5P.
| Solution Rank | 1 | |||||||||||||||
| Peak number | 2 | 5 | 1 | 3 | 4 | 7 | 6 | 12 | 15 | 9 | 14 | 11 | 8 | 13 | 16 | 10 |
| Residue number | 15 | 26 | 30 | 32 | 48 | 51 | 59 | 5 | 12 | 20 | 29 | 35 | 37 | 43 | 54 | 60 |
| Exp.RDC | 2.69 | 7.24 | 0.96 | 999 | 0.74 | −9.87 | 3.33 | −3.24 | 999 | 3.2 | 9.5 | 999 | −0.17 | 999 | −1.28 | 999 |
| Calculated RDC | 3.04 | 8.41 | −0.14 | 0 | 0.42 | −8.94 | 1.1 | −1.92 | 0 | 3.5 | 9.6 | 0 | 0.15 | 0 | 0.11 | 0 |
| Exp. shift (N) | 121.2 | 126.1 | 131.1 | 120.2 | 119.9 | 119.5 | 121.1 | 226* | 225* | 217.9* | 219.2* | 221.2* | 227.6* | 226.8* | 226.2* | 221.8* |
| Exp. shift (H) | 7.36 | 8.71 | 8.54 | 8.01 | 8.03 | 7.54 | 8.33 | 108.56 * | 108.56 * | 107.81 * | 107.58 * | 107.33 * | 109.62 * | 108.87 * | 109.22 * | 109.06 * |
| NOE score | 0.01 | 0.2 | 0 | 0.11 | 0.23 | 0.1 | 0.01 | 0.05 | 0.05 | 0.15 | 0.03 | 0.2 | 0 | 0.43 | 0 | 0 |
| Data type | RDC | N | H | NOE | Sum/Score | |||||||||||
| Total score | 1.48 | 0.99 | 1.19 | 1.52 | 5.19 | |||||||||||
*
100 is automatically added to the chemical shift for the second type of amino acid so that different types of amino acid will not be cross-assigned. 999 is used to indicate data that are not available. The incorrect assignment is colored in gray; 3 and 4 should be interchanged