Table 4.
Ktrans/cis for Ac-TAXN-NH2 peptides. ΔG = −RT ln Ktrans/cis. ΔΔGtrans/cis = ΔGtrans/cis (peptide) − ΔGtrans/cis (Pro). n.d. = not determined due to spectral overlap. 3JαN = coupling constant between HN and Hα, which can be correlated to φ via a parametrized Karplus relationship.
| Ac-TAP(4-X)N-NH2X = | Ktrans/cis | ΔGtrans/cis, | ΔΔGtrans/cis, | 3JαN | δ, HN | δ, HN |
|---|---|---|---|---|---|---|
| kcal mol-1 | kcal mol-1 | Alacis | Alacis | Asntrans | ||
|
23.8 | -1.88 | -0.48 | 7.2 | 8.31 | 8.68 |
|
20.8 | -1.80 | -0.40 | 6.6 | 8.60 | 8.65 |
|
19.0 | -1.74 | -0.34 | n.d. | n.d. | 8.72 |
|
18.2 | -1.72 | -0.32 | 5.9 | 8.32 | 8.69 |
|
16.3 | -1.65 | -0.25 | n.d. | n.d. | 8.67 |
|
15.1 | -1.61 | -0.21 | n.d. | 8.89 | 8.68 |
|
11.6 | -1.45 | -0.05 | 6.6 | 8.30 | 8.68 |
|
11.6 | -1.45 | -0.05 | n.d. | n.d. | 8.89 |
|
11.1 | -1.42 | -0.02 | 5.7 | 8.36 | 8.71 |
| H (Pro) | 10.7 | -1.40 | 0.00 | 5.4 | 8.32 | 8.45 |
|
10.1 | -1.37 | 0.03 | 6.0 | 8.50 | 8.61 |
|
9.2 | -1.31 | 0.09 | 6.8 | 8.31 | 8.67 |
|
8.5 | -1.27 | 0.13 | n.d. | 8.53 | 8.69 |
|
8.5 | -1.27 | 0.13 | 4.8 | 8.42 | 8.17 |
|
8.2 | -1.24 | 0.16 | 5.4 | 8.44 | 8.18 |
|
6.5 | -1.11 | 0.29 | 6.2 | 8.41 | 8.28 |
|
5.8 | -1.04 | 0.36 | 4.7 | 8.49 | 8.22 |
|
5.5 | -1.01 | 0.39 | 4.8 | 8.53 | 8.34 |
|
5.1 | -0.96 | 0.44 | 4.4 | 8.49 | 8.33 |
|
4.7 | -0.92 | 0.48 | 4.7 | 8.46 | 8.19 |
|
4.7 | -0.92 | 0.48 | n.d. | n.d. | 8.26 |
|
4.7 | -0.92 | 0.48 | 4.8 | 8.49 | 8.37 |
|
4.4 | -0.88 | 0.52 | n.d. | n.d. | 8.21 |
|
4.3 | -0.86 | 0.54 | n.d. | 8.73 | 8.44 |