Table I.
XTAL | NMR | |||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Success rate (%) | True positive | False negative | False positive | True negative | Cutoff (kcal/mol) | Success rate (%) | True positive | False negative | False positive | True negative | Cutoff (kcal/mol) | |
MIN | ||||||||||||
WT | 79 | 8 | 16 | 2 | 58 | −71.5 | 71 | 2 | 22 | 2 | 58 | −63.6 |
ROM | ||||||||||||
WT | 81 | 8 | 16 | 0 | 60 | −78.2 | 73 | 1 | 23 | 0 | 60 | −80.9 |
ROM prepared from stabilizing sequences | ||||||||||||
1 | 88 | 16 | 8 | 2 | 58 | −73.1 | 73 | 9 | 15 | 8 | 52 | −73.1 |
2 | 90 | 18 | 6 | 2 | 58 | −67.3 | 88 | 18 | 6 | 4 | 56 | −55.9 |
3 | 57 | 19 | 5 | 31 | 29 | −12.0 | 90 | 22 | 2 | 6 | 54 | −53.5 |
4 | 87 | 18 | 6 | 5 | 55 | −68.3 | 67 | 9 | 15 | 13 | 47 | −71.4 |
5 | 82 | 10 | 14 | 1 | 59 | −73.6 | 73 | 7 | 17 | 6 | 54 | −73.7 |
6 | 80 | 15 | 9 | 8 | 52 | −54.0 | 77 | 12 | 12 | 7 | 53 | −70.0 |
7 | 87 | 19 | 5 | 6 | 54 | −56.4 | 88 | 19 | 5 | 5 | 55 | −55.8 |
8 | 89 | 18 | 6 | 3 | 57 | −69.2 | 77 | 14 | 10 | 9 | 51 | −57.1 |
9 | 87 | 14 | 10 | 1 | 59 | −73.1 | 75 | 9 | 15 | 6 | 54 | −66.6 |
10 | 89 | 18 | 6 | 3 | 57 | −66.3 | 80 | 14 | 10 | 7 | 53 | −56.9 |
11 | 88 | 17 | 7 | 3 | 57 | −69.7 | 92 | 18 | 6 | 1 | 59 | −58.2 |
12 | 90 | 16 | 8 | 0 | 60 | −75.6 | 73 | 7 | 17 | 6 | 54 | −75.2 |
13 | 74 | 23 | 1 | 21 | 39 | −47.8 | 77 | 8 | 16 | 3 | 57 | −65.4 |
14 | 87 | 15 | 9 | 2 | 58 | −72.5 | 77 | 14 | 10 | 9 | 51 | −55.0 |
15 | 81 | 8 | 16 | 0 | 60 | −77.7 | 77 | 5 | 19 | 0 | 60 | −76.5 |
16 | 82 | 10 | 14 | 1 | 59 | −71.2 | 74 | 7 | 17 | 5 | 55 | −72.9 |
17 | 86 | 14 | 10 | 2 | 58 | −71.4 | 73 | 9 | 15 | 8 | 52 | −71.8 |
18 | 88 | 18 | 6 | 4 | 56 | −59.4 | 83 | 18 | 6 | 8 | 52 | −58.3 |
19 | 88 | 16 | 8 | 2 | 58 | −71.0 | 86 | 14 | 10 | 2 | 58 | −59.8 |
20 | 93 | 18 | 6 | 0 | 60 | −74.0 | 86 | 15 | 9 | 3 | 57 | −61.0 |
21 | 83 | 10 | 14 | 0 | 60 | −76.0 | 71 | 7 | 17 | 7 | 53 | −71.5 |
22 | 79 | 9 | 15 | 3 | 57 | −67.2 | 79 | 6 | 18 | 0 | 60 | −73.5 |
23 | 77 | 10 | 14 | 5 | 55 | −62.1 | 92 | 20 | 4 | 3 | 57 | −56.4 |
24 | 87 | 13 | 11 | 0 | 60 | −76.1 | 87 | 15 | 9 | 2 | 58 | −59.9 |
ROM prepared from destabilizing sequences | ||||||||||||
25 | 73 | 15 | 9 | 14 | 46 | −68.2 | 67 | 17 | 7 | 21 | 39 | −51.1 |
26 | 67 | 18 | 6 | 22 | 38 | −48.5 | 52 | 18 | 6 | 34 | 26 | 0.0a |
27 | 73 | 18 | 6 | 17 | 43 | −55.2 | 54 | 18 | 6 | 33 | 27 | −40.9 |
28 | 71 | 14 | 10 | 14 | 46 | −69.1 | 69 | 14 | 10 | 16 | 44 | −57.6 |
29 | 77 | 18 | 6 | 13 | 47 | −67.0 | 46 | 18 | 6 | 39 | 21 | −18.0 |
30 | 69 | 9 | 15 | 11 | 49 | −74.6 | 71 | 15 | 9 | 15 | 45 | −56.8 |
31 | 70 | 13 | 11 | 14 | 46 | −68.4 | 58 | 13 | 11 | 24 | 36 | −50.7 |
32 | 70 | 11 | 13 | 12 | 48 | −69.8 | 67 | 9 | 15 | 13 | 47 | −58.2 |
33 | 62 | 9 | 15 | 17 | 43 | −65.0 | 46 | 3 | 21 | 24 | 36 | 0.0a |
34 | 76 | 17 | 7 | 13 | 47 | −71.4 | 76 | 15 | 9 | 11 | 49 | −57.7 |
35 | 73 | 13 | 11 | 12 | 48 | −73.1 | 75 | 15 | 9 | 12 | 48 | −57.2 |
36 | 64 | 7 | 17 | 13 | 47 | −66.7 | 57 | 9 | 15 | 21 | 39 | −31.5 |
Cutoff values of 0 kcal/mol were assigned to ROMNMR templates prepared from sequences 26 and 33 because SSD could not favorably score the WT sequence on these templates.