Table 2. Chemical Shifts (δHα), Amide Proton Temperature Coefficients (ΔδNH/ΔT, 298–323 K), and Scalar Couplings (3JCαH,NH) for Peptide 5, Obtained in a DMSO-d6 Solution.
| residue position | δHα (ppm) | ΔδNH/ΔT (ppb/K)a | 3JCαH,NH (Hz) |
|---|---|---|---|
| N1 | 4.07 | 6.52 | 6.75 |
| V2 | 4.19 | 3.44 | 8.44 |
| A(Cl)3 | 5.25 | 5.20 | 8.45 |
| A4 | 4.66 | 1.28 | 8.28 |
| G5 | 3.84; 3.39 | 3.40 | – |
| P6 | 4.29 | – | – |
| V7 | 4.30 | 3.48 | 7.98 |
| S(Me)8 | 4.80 | 5.36 | 7.80 |
| Q9 | 4.53 | 1.68 | 8.44 |
| G10 | 3.84; 3.25 | 6.68 | – |
a
A ΔδNH/ΔT value of <3 indicates a strong intramolecular hydrogen bond. A ΔδNH/ΔT value of 3–5 indicates that the amide proton is in equilibrium between a solvent-exposed and an intramolecular hydrogen bond. A ΔδNH/ΔT value of >5 indicates that the amide proton is solvent-exposed.49