Comparison of PREDITOR
predictions with PDB-derived angles for Thioredoxin - Reduced (Human) .
Chemical shifts were obtained from Chandrasekhar K, Campbell AP, Jeng MF, Holmgren A, Dyson HJ. J. Biomol.NMR.1994; 4: 411-32.,
Reference structure is 2TRXA.
PDB Homologue: 1ZZY; BLAST E value= 2e-56; %Seq Identity= 99.07
Res# AA φpred Error φexp ψpred Error ψexp χ1pred Conf χ1exp ωpred ωexp
1 S NONE 40.00 NONE NONE 42.00 0.72 NONE 0.00 -84.58 180.00 -177.35
2 D -71.72 40.00 -67.37 -18.41 42.00 -17.12 -60.00 0.73 70.60 180.00 -175.87
3 K NONE 31.00 -111.58 -47.33* 31.00 8.64 180.00* 0.85 -63.46 180.00 -178.59
4 I -91.32* 31.00 -95.34 110.00* 31.00 125.63 -60.00* 0.85 -51.35 180.00 176.58
5 I -54.92* 31.00 -71.38 132.42* 31.00 136.68 -60.00* 0.85 -54.83 180.00 176.43
6 H -94.38* 31.00 -89.17 97.24* 31.00 109.76 180.00* 0.85 175.08 180.00 179.87
7 L -88.05* 21.00 -97.53 152.62* 21.00 158.50 -60.00* 0.85 -61.03 180.00 168.76
8 T -134.53* 11.00 -131.65 171.75* 11.00 168.84 60.00* 0.85 70.12 180.00 176.45
9 D -60.40* 5.50 -56.79 -26.86* 5.50 -43.77 -60.00* 0.85 -76.10 180.00 -178.31
10 D -85.59* 5.50 -74.71 -32.98* 5.50 -27.01 180.00* 0.85 -69.96 180.00 -178.82
11 S -98.20* 5.50 -89.06 3.85* 5.50 -6.76 60.00* 0.85 80.05 180.00 -173.41
12 F -63.86* 5.50 -55.52 -53.52* 5.50 -47.44 180.00* 0.85 -157.82 180.00 -175.86
13 D -54.79* 5.50 -63.16 -42.96* 5.50 -51.02 60.00* 0.85 169.71 180.00 -178.56
14 T -81.33* 5.50 -58.92 -41.94* 5.50 -45.10 60.00* 0.85 -57.32 180.00 -174.06
15 D -74.50* 5.50 -85.29 -26.03* 5.50 -30.76 -60.00* 0.85 -71.02 180.00 -174.33
16 V -113.04* 5.50 -108.66 -50.99* 5.50 -54.69 180.00* 0.85 178.91 180.00 -171.38
17 L -69.00* 5.50 -68.77 -32.88* 5.50 -28.74 -60.00* 0.85 -56.48 180.00 178.46
18 K -102.84* 15.50 -104.07 1.67* 15.50 18.44 -60.00* 0.85 -75.90 180.00 -179.78
19 A -67.25* 31.00 -65.59 149.86* 31.00 151.30 NONE 0.00 NONE 180.00 172.32
20 D -110.80* 31.00 -90.26 97.42* 31.00 120.99 180.00* 0.85 -173.67 180.00 176.86
21 G 145.93* 31.00 89.72 -167.43* 31.00 173.46 NONE 0.00 NONE 180.00 -173.98
22 A -94.11* 21.00 -76.38 127.09* 21.00 141.69 NONE 0.00 NONE 180.00 177.33
23 I -123.38* 11.00 -132.59 132.87* 11.00 132.63 -60.00* 0.85 -175.89 180.00 -179.67
24 L -109.10* 11.00 -104.33 115.49* 11.00 126.11 180.00* 0.85 178.72 180.00 -174.94
25 V -103.78* 21.00 -113.91 121.85* 21.00 124.05 180.00* 0.85 176.61 180.00 177.58
26 D -100.33* 21.00 -99.79 112.65* 21.00 119.04 180.00* 0.85 172.87 180.00 176.55
27 F -93.61* 21.00 -94.65 113.09* 21.00 118.76 -60.00* 0.85 -73.70 180.00 -172.39
28 W -136.27* 11.00 -145.45 -175.96* 11.00 176.35 60.00* 0.85 73.49 180.00 176.78
29 A -160.79* 11.00 -158.82 147.53* 11.00 153.53 NONE 0.00 NONE 180.00 -174.95
30 E -53.30* 5.50 -66.04 -36.72* 5.50 -29.42 -60.00* 0.85 -120.58 180.00 -179.65
31 W -80.30* 5.50 -77.73 -7.13* 5.50 -7.69 60.00* 0.85 40.51 180.00 -174.06
32 C -85.00* 11.00 -90.25 97.56* 11.00 108.69 180.00* 0.85 164.87 180.00 -177.95
33 G -51.89* 5.50 -60.69 -63.12* 5.50 -53.63 NONE 0.00 NONE 180.00 179.24
34 P -46.70* 5.50 -59.45 -30.78* 5.50 -30.07 -36.11* 0.85 -25.99 180.00 178.17
35 C -68.42* 5.50 -63.46 -48.78* 5.50 -44.63 -60.00* 0.85 -62.24 180.00 178.92
36 K -64.51* 15.50 -67.71 -15.48* 15.50 -32.11 -60.00* 0.85 -65.60 180.00 177.03
37 M -79.56* 5.50 -62.64 -33.74* 5.50 -32.81 180.00* 0.85 -144.06 180.00 -177.64
38 I -96.90* 5.50 -91.76 -4.02* 5.50 -8.76 60.00* 0.85 66.72 180.00 -179.81
39 A -59.06* 5.50 -51.81 -40.31* 5.50 -47.92 NONE 0.00 NONE 180.00 179.49
40 P -63.87* 5.50 -62.90 -40.82* 5.50 -32.97 -27.12* 0.85 -18.56 180.00 -178.72
41 I -61.08* 5.50 -67.92 -36.18* 5.50 -35.50 -60.00* 0.85 -60.77 180.00 176.70
42 L -68.37* 5.50 -63.86 -38.70* 5.50 -37.13 -60.00* 0.85 -73.05 180.00 176.18
43 D -60.63* 5.50 -63.43 -39.46* 5.50 -42.27 -60.00* 0.85 -72.68 180.00 176.62
44 E -78.26* 5.50 -61.71 -34.25* 5.50 -41.90 -60.00* 0.85 -56.42 180.00 -178.98
45 I -63.75* 5.50 -66.90 -33.35* 5.50 -39.87 -60.00* 0.85 -79.50 180.00 178.72
46 A -63.40* 5.50 -57.17 -30.43* 5.50 -41.20 NONE 0.00 NONE 180.00 176.90
47 D -78.93* 5.50 -70.28 -44.49* 5.50 -48.63 -60.00* 0.85 -80.36 180.00 -175.37
48 E -72.57* 5.50 -64.65 -18.90* 5.50 -31.57 -60.00* 0.85 -64.63 180.00 -173.72
49 Y -119.90* 21.00 -110.00 37.57* 21.00 15.60 -60.00* 0.85 -75.72 180.00 -179.91
50 Q -76.48* 31.00 -53.42 120.15* 31.00 133.29 180.00* 0.85 -170.72 180.00 -174.91
51 G 110.16* 31.00 89.39 -28.34* 31.00 -20.98 NONE 0.00 NONE 180.00 179.34
52 K -119.28* 31.00 -115.89 8.03* 31.00 -16.64 60.00* 0.85 -40.21 180.00 -175.85
53 L -165.51* 31.00 -151.42 141.66* 31.00 139.56 180.00* 0.85 177.91 180.00 168.01
54 T -120.94* 21.00 -102.54 129.37* 21.00 134.93 -60.00* 0.85 -59.88 180.00 176.76
55 V -103.56* 11.00 -109.06 131.68* 11.00 140.63 180.00* 0.85 -179.97 180.00 -178.80
56 A -130.37* 11.00 -138.74 163.00* 11.00 160.00 NONE 0.00 NONE 180.00 178.36
57 K -141.20* 11.00 -129.16 137.84* 11.00 144.16 -60.00* 0.85 -75.77 180.00 175.76
58 L -126.00* 11.00 -133.65 120.67* 11.00 113.68 180.00* 0.85 -176.20 180.00 177.26
59 N -82.76* 11.00 -79.13 115.27* 11.00 118.04 180.00* 0.85 -179.45 180.00 -175.59
60 I -66.90* 15.50 -75.94 -33.87* 15.50 -12.80 60.00* 0.85 63.41 180.00 177.31
61 D -61.88* 15.50 -76.68 -43.92* 15.50 -41.58 -60.00* 0.85 -76.00 180.00 -177.37
62 Q -83.19* 21.00 -82.40 -21.17* 21.00 -23.97 -60.00* 0.85 -66.13 180.00 -177.58
63 N -132.67* 21.00 -134.82 73.44* 21.00 82.47 -60.00* 0.85 -61.01 180.00 -175.35
64 P -75.96* 21.00 -81.76 13.35* 21.00 -5.41 38.38* 0.85 31.61 180.00 -174.83
65 G -103.48* 5.50 -82.38 -38.81* 5.50 -26.08 NONE 0.00 NONE 180.00 -173.47
66 T -66.09* 5.50 -81.11 -45.80* 5.50 -45.33 -60.00* 0.85 -60.12 180.00 -173.21
67 A -48.52* 5.50 -52.16 -48.53* 5.50 -46.30 NONE 0.00 NONE 180.00 -178.16
68 P -58.78* 5.50 -60.12 -38.33* 5.50 -30.42 -30.95* 0.85 -16.44 180.00 177.62
69 K -62.22* 21.00 -68.66 -23.35* 21.00 -20.21 -60.00* 0.85 -48.62 180.00 -177.99
70 Y -105.87* 31.00 -107.37 25.36* 31.00 6.31 -60.00* 0.85 -71.50 180.00 177.68
71 G 52.82* 31.00 67.79 24.44* 31.00 30.03 NONE 0.00 NONE 180.00 -179.67
72 I -68.48* 31.00 -71.48 115.74* 31.00 136.96 -60.00* 0.85 -68.77 180.00 -174.47
73 R -95.35* 31.00 -120.90 -14.74* 31.00 -19.72 -60.00* 0.85 -121.20 180.00 -178.51
74 G -171.41* 21.00 -150.38 171.32* 21.00 166.53 NONE 0.00 NONE 180.00 178.66
75 I -129.29* 11.00 -132.00 156.03* 11.00 150.54 60.00* 0.85 53.17 0.00 0.60
76 P -73.05* 11.00 -74.11 152.47* 11.00 147.08 37.25* 0.85 26.67 180.00 169.37
77 T -151.79* 11.00 -127.51 132.97* 11.00 136.08 180.00* 0.85 -70.66 180.00 177.71
78 L -116.41* 11.00 -109.21 131.88* 11.00 126.84 -60.00* 0.85 -61.08 180.00 172.44
79 L -118.52* 11.00 -111.26 132.74* 11.00 131.53 -60.00* 0.85 -97.14 180.00 176.38
80 L -104.86* 11.00 -104.92 107.66* 11.00 112.37 180.00* 0.85 -179.78 180.00 178.89
81 F -89.08* 21.00 -101.03 144.88* 21.00 142.59 -60.00* 0.85 -74.34 180.00 170.92
82 K -143.99* 21.00 -142.52 124.17* 21.00 131.64 180.00* 0.85 -70.14 180.00 176.26
83 N 58.16* 21.00 55.56 20.63* 21.00 36.67 -60.00* 0.85 -53.74 180.00 174.32
84 G 97.33* 21.00 81.15 10.49* 21.00 10.31 NONE 0.00 NONE 180.00 -177.98
85 E -144.98* 21.00 -139.07 149.02* 21.00 154.75 -60.00* 0.85 -138.24 180.00 175.10
86 V -57.96* 21.00 -69.51 122.07* 21.00 126.32 180.00* 0.85 173.01 180.00 178.35
87 A -98.54* 21.00 -97.87 -36.96* 21.00 -29.75 NONE 0.00 NONE 180.00 -176.88
88 A -155.25* 21.00 -167.22 151.76* 21.00 157.09 NONE 0.00 NONE 180.00 177.74
89 T -127.00* 21.00 -140.41 148.58* 21.00 158.15 -60.00* 0.85 70.62 180.00 176.21
90 K -148.05* 21.00 -144.80 118.04* 21.00 124.09 180.00* 0.85 -156.80 180.00 178.97
91 V -110.48* 21.00 -102.10 136.55* 21.00 133.62 180.00* 0.85 -178.71 180.00 174.52
92 G 102.07* 21.00 98.30 170.84* 21.00 160.19 NONE 0.00 NONE 180.00 178.40
93 A -77.50* 21.00 -66.54 161.30* 21.00 159.84 NONE 0.00 NONE 180.00 -177.54
94 L -161.03* 21.00 -158.00 156.53* 21.00 162.95 60.00* 0.85 76.80 180.00 179.42
95 S -77.00* 11.00 -85.18 175.65* 11.00 162.86 60.00* 0.85 76.21 180.00 175.03
96 K -57.12* 5.50 -54.62 -49.73* 5.50 -41.98 180.00* 0.85 -176.56 180.00 -178.66
97 G -58.71* 5.50 -64.09 -46.98* 5.50 -39.14 NONE 0.00 NONE 180.00 179.26
98 Q -62.04* 5.50 -67.00 -31.95* 5.50 -40.86 -60.00* 0.85 -66.67 180.00 -179.54
99 L -72.87* 5.50 -62.93 -42.90* 5.50 -43.50 180.00* 0.85 178.21 180.00 179.36
100 K -62.45* 5.50 -59.17 -45.51* 5.50 -43.37 -60.00* 0.85 -72.97 180.00 179.92
101 E -61.00* 5.50 -65.48 -45.35* 5.50 -40.01 -60.00* 0.85 -80.90 180.00 176.76
102 F -59.17* 5.50 -60.79 -45.13* 5.50 -44.90 180.00* 0.85 168.81 180.00 179.56
103 L -66.86* 5.50 -65.81 -47.74* 5.50 -46.36 -60.00* 0.85 -64.47 180.00 -176.15
104 D -57.82* 5.50 -60.38 -41.11* 5.50 -34.19 -60.00* 0.85 -67.27 180.00 176.25
105 A -69.71* 21.00 -62.73 -32.58* 21.00 -23.38 NONE 0.00 NONE 180.00 -175.31
106 N -103.42* 31.00 -114.74 3.43* 31.00 -7.17 -60.00* 0.85 -65.09 180.00 -172.18
107 L -95.55* 31.00 -97.50 -20.00* 31.00 -17.71 -60.00* 0.85 -69.17 180.00 173.06
108 A -77.26* 31.00 141.95 NONE 31.00 NONE NONE 0.00 NONE 180.00 NONE
Have a problem with PREDITOR or a suggestion? Contact
Mark Berjanskii , Steve Neal ,
or David Wishart .