Table 1. RMSDs between the Experimental ϕENS Potentials and the Poisson–Boltzmann Theory-Based Predictionsa.
| paramagnetic
cosolutes |
|||
|---|---|---|---|
| macromolecule | 1H type | Gd-DOTA (−1e) Gd-DOTAM-BA (+1e) | carboxy-PROXYL (−1e) aminomethyl-PROXYL (+1e) |
| ubiquitin | HN | 4.7 (3.7)b | 6.9 (5.4)b,c |
| Hα | 4.8 | 7.0d | |
| CH3 | 3.2 | 5.6d | |
| G48A Fyn SH3 | HN | 4.5 | 5.9 |
| 15-bp DNA | HCe | 5.7f | n.d.g |
a
The values are in units of mV.
b
The values in the parentheses include only regions of stable secondary structure.
c
From ref (20).
d
From ref (31).
e
DNA H2′, H2″, H6, H8, and T CH3 protons.
f
Averaged over all DNA protons.
g
No data. Solvent PRE rates with carboxy-PROXYL (−1e) were too small to determine ϕENS potentials.