Table 2.
(NH–H) couplings in cyclosporins (Hz), measured from NMR spectra and calculated from MD trajectories. Numbers (1) and (2) stand for the uni- and bimodal angle distributions in the simulation. Residue Xxx2 is Thr or Abu in different cyclosporins (see Table 1). The H NMR spectrum of cyclosporin L shows two coexisting conformers.
| Bmt1 | Xxx2 | Val5 | Ala7 | Dal8 | Val11 | |
|---|---|---|---|---|---|---|
| CsC | 9.7 | 8.9 | 7.0 | 7.2 | ||
| 5.63 (1) | 8.49 (1) | 7.88 (1) | 7.07 (1) | |||
| CsE | 9.8 | 8.4 | 9.1 | 6.2 | 9.7 | |
| 7.94 (2) | 8.57 (2) | 8.18 (2) | 7.62 (2) | 8.25 (2) | ||
| CsH | 5.8 | 7.2; | n/d | 8.1 | ||
| 7.61 (1) | 6.45 (2) | 6.68 (1) | 6.70 (1) | |||
| CsL | 7.5 | 9.9 | 8.6 | 7.3 | 8.4 | |
| 10.0 | 8.7 | 6.9 | n/d | |||
| 8.72 (1) | 5.78 (2) | 8.02(2) | 7.61 (2) | 7.2 (1) |