Table 2.
Input for the structure calculation and characterization of the energy-minimized NMR structures of three single-amino acid variants of hPrP(121–230)
| Quantity | Value
|
||
|---|---|---|---|
| hPrP (M166V) | hPrP (S170N) | hPrP (R220K) | |
| NOE upper distance limits | 1,592 | 1,797 | 1,670 |
| Dihedral angle constraints | 418 | 488 | 414 |
| Residual target function, Å2 | 0.19 ± 0.05 | 0.84 ± 0.19 | 0.18 ± 0.05 |
| Residual NOE violations | |||
| Number >0.1 Å | 9 ± 3 | 20 ± 3 | 16 ± 2 |
| Maximum, Å | 0.19 ± 0.09 | 0.16 ± 0.07 | 0.12 ± 0.03 |
| Residual angle violations | |||
| Number >2.0° | 0.2 ± 0.4 | 0.4 ± 0.6 | 0.1 ± 0.2 |
| Maximum, ° | 2.5 ± 0.7 | 2.0 ± 0.5 | 1.3 ± 0.6 |
| Amber energies, kcal/mol | |||
| Total | −4,669 ± 78 | −4,689 ± 84 | −4,615 ± 85 |
| van der Waals | −335 ± 16 | −324 ± 15 | −354 ± 13 |
| Electrostatic | −5,234 ± 73 | −5,304 ± 94 | −5,157 ± 78 |
| rmsd to the mean coordinates, Å | |||
| N, Cα, C′ (125–228) | 0.84 | 0.82 | 0.96 |
| All heavy atoms (125–228) | 1.33 | 1.40 | 1.23 |
Except for the top two entries the average for the 20 conformers with the lowest residual Dyana target function values and the standard deviation among them are given.