Table 2.
Expected 2H quadrupolar splittings for different alanine-labeled sites of PS-1 and the number of respective orientations that result from simulations of topology IV (Fig. 5D)
| Amino-acid residue | Expected |ΔνQ|/kHz | Number of orientations |
|---|---|---|
| Ala-8 | 43 | 246 |
| Ala-11 | 6 | 915 |
| Ala-14 | 38 | 2503 |
| Ala-16 | 36 | 1853 |
The number of orientations are obtained from a simulation considering an increment of 1° for both tilt and rotational pitch angles. A range of ±1 kHz was taken into account for the deuterium quadrupolar splitting ΔνQ.