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. 2014 Dec 9;24(4):545–560. doi: 10.1002/pro.2618

Table I.

Sequence Binning Results

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
a

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.