Comparison of PREDITOR
predictions with PDB-derived angles for Thioredoxin - Reduced (Human) .
Chemical shifts were obtained from Cornilescu G, Delaglio F, Bax A. J. Biomol. NMR. 1999; 13: 289-302.,
Reference structure is 1ERT.
PDB Homologue: 1ERU; BLAST E value= 8e-49; %Seq Identity= 96.19
Res# AA φpred Error φexp ψpred Error ψexp χ1pred Conf χ1exp ωpred ωexp
1 M NONE 31.00 NONE -137.78* 31.00 172.75 -60.00* 0.85 -142.64 180.00 -176.54
2 V -82.21* 31.00 -92.03 117.16* 31.00 121.53 180.00* 0.85 178.06 180.00 -179.29
3 K -85.48* 21.00 -87.77 120.82* 21.00 113.74 -60.00* 0.85 -55.16 180.00 176.53
4 Q -77.91* 21.00 -73.39 113.38* 21.00 116.74 180.00* 0.85 -171.94 180.00 -176.11
5 I -85.33* 11.00 -94.99 122.24* 11.00 120.67 -60.00* 0.85 -67.25 180.00 179.93
6 E -121.96* 11.00 -118.82 22.22* 11.00 23.70 -60.00* 0.85 -66.27 180.00 169.09
7 S -167.31* 11.00 -168.44 162.68* 11.00 162.44 60.00* 0.85 60.31 180.00 171.99
8 K -64.57* 5.50 -62.92 -39.27* 5.50 -41.45 180.00* 0.85 -176.56 180.00 172.69
9 T -56.10* 5.50 -59.53 -45.64* 5.50 -45.46 -60.00* 0.85 -65.56 180.00 177.54
10 A -69.46* 5.50 -68.03 -34.73* 5.50 -30.96 NONE 0.00 NONE 180.00 177.39
11 F -64.67* 5.50 -66.17 -49.47* 5.50 -49.50 180.00* 0.85 -170.52 180.00 176.84
12 Q -62.14* 5.50 -59.11 -46.00* 5.50 -45.61 -60.00* 0.85 -58.06 180.00 179.61
13 E -72.95* 5.50 -61.49 -36.32* 5.50 -41.88 -60.00* 0.85 -71.48 180.00 179.07
14 A -63.49* 5.50 -66.45 -37.72* 5.50 -37.54 NONE 0.00 NONE 180.00 -178.60
15 L -69.77* 5.50 -73.58 -24.37* 5.50 -27.56 -60.00* 0.85 -72.30 180.00 173.36
16 D -80.18* 5.50 -70.86 -41.15* 5.50 -50.93 180.00* 0.85 -177.20 180.00 -177.95
17 A -74.28* 21.00 -67.81 -21.36* 21.00 -13.16 NONE 0.00 NONE 180.00 -178.89
18 A -57.35* 21.00 -68.72 -18.97* 21.00 -22.06 NONE 0.00 NONE 180.00 -179.35
19 G 64.86* 31.00 66.48 -118.36* 31.00 -115.44 NONE 0.00 NONE 180.00 -177.14
20 D -98.35* 31.00 -92.59 2.54* 31.00 -8.83 60.00* 0.85 55.09 180.00 -170.44
21 K -71.52* 31.00 -82.10 155.90* 31.00 152.95 -60.00* 0.85 -61.80 180.00 174.06
22 L -70.43* 31.00 -67.07 137.95* 31.00 139.49 180.00* 0.85 179.68 180.00 174.28
23 V -118.16* 21.00 -118.45 128.19* 21.00 127.03 180.00* 0.85 -172.19 180.00 177.28
24 V -114.08* 11.00 -109.57 129.16* 11.00 122.60 180.00* 0.85 -173.32 180.00 178.84
25 V -119.52* 11.00 -111.98 131.81* 11.00 126.84 180.00* 0.85 -173.19 180.00 172.32
26 D -103.69* 21.00 -99.25 111.10* 21.00 113.86 180.00* 0.85 171.39 180.00 173.26
27 F -91.63* 21.00 -90.41 106.28* 21.00 115.41 -60.00* 0.85 -72.66 180.00 -175.02
28 S -124.62* 11.00 -132.96 171.04* 11.00 173.85 180.00* 0.85 57.49 180.00 179.38
29 A -151.02* 11.00 -139.94 152.72* 11.00 142.38 NONE 0.00 NONE 180.00 -178.45
30 T -57.22* 5.50 -66.15 -40.36* 5.50 -30.16 -60.00* 0.85 51.14 180.00 -179.88
31 W -79.65* 5.50 -78.62 0.63* 5.50 -14.03 60.00* 0.85 54.66 180.00 -170.27
32 C -94.43* 11.00 -91.91 108.16* 11.00 117.29 180.00* 0.85 -168.44 180.00 -178.15
33 G -67.97* 5.50 -55.32 -51.65* 5.50 -55.97 NONE 0.00 NONE 180.00 170.48
34 P -48.20* 5.50 -46.76 -34.43* 5.50 -32.67 13.50* 0.85 17.91 180.00 176.93
35 C -67.61* 5.50 -65.33 -39.15* 5.50 -40.52 -60.00* 0.85 -69.77 180.00 -179.44
36 K -66.66* 5.50 -71.38 -40.04* 5.50 -37.38 -60.00* 0.85 -68.12 180.00 -179.47
37 M -63.39* 5.50 -59.98 -27.99* 5.50 -45.11 -60.00* 0.85 -129.77 180.00 -178.93
38 I -106.28* 5.50 -89.71 3.82* 5.50 -5.91 180.00* 0.85 -150.59 180.00 -178.40
39 K -63.63* 5.50 -59.37 -46.68* 5.50 -47.22 -60.00* 0.85 -135.74 180.00 172.69
40 P -60.26* 5.50 -57.24 -43.50* 5.50 -45.03 -24.80* 0.85 -25.99 180.00 -179.80
41 F -64.68* 5.50 -64.57 -38.03* 5.50 -39.07 180.00* 0.85 -179.17 180.00 177.78
42 F -58.39* 5.50 -63.45 -47.68* 5.50 -40.78 180.00* 0.85 -170.43 180.00 179.21
43 H -65.74* 5.50 -72.68 -44.08* 5.50 -32.59 180.00* 0.85 179.45 180.00 175.44
44 S -54.76* 5.50 -64.61 -36.14* 5.50 -35.16 60.00* 0.85 83.28 180.00 -178.50
45 L -67.53* 5.50 -65.17 -32.32* 5.50 -34.74 -60.00* 0.85 -113.68 180.00 177.28
46 S -68.66* 15.50 -67.48 -21.39* 15.50 -27.35 60.00* 0.85 72.68 180.00 174.56
47 E -91.76* 21.00 -83.78 -28.47* 21.00 -29.10 -60.00* 0.85 -69.70 180.00 179.23
48 K -73.18* 21.00 -75.14 -46.50* 21.00 -42.72 180.00* 0.85 172.76 180.00 -177.78
49 Y -107.86* 21.00 -107.42 95.81* 21.00 94.28 -60.00* 0.85 -64.68 180.00 179.28
50 S -67.43* 21.00 -79.35 -29.43* 21.00 -12.11 -60.00* 0.85 41.30 180.00 179.92
51 N -90.20* 31.00 -94.34 22.86* 31.00 14.84 60.00* 0.85 56.09 180.00 -176.14
52 V -129.97* 21.00 -133.51 151.68* 21.00 143.23 180.00* 0.85 174.97 180.00 -178.78
53 I -111.11* 21.00 -100.73 136.44* 21.00 135.95 -60.00* 0.85 -60.55 180.00 -177.04
54 F -125.58* 11.00 -120.57 119.95* 11.00 120.03 -60.00* 0.85 -71.56 180.00 -176.60
55 L -115.00* 11.00 -115.53 152.47* 11.00 143.81 -60.00* 0.85 -94.48 180.00 170.25
56 E -130.77* 21.00 -122.12 133.11* 21.00 131.79 180.00* 0.85 -150.98 180.00 -179.83
57 V -121.39* 21.00 -125.24 121.53* 21.00 115.83 180.00* 0.85 173.44 180.00 175.41
58 D -91.30* 21.00 -83.30 116.20* 21.00 121.39 180.00* 0.85 -169.81 180.00 -174.94
59 V -55.15* 15.50 -65.59 -33.16* 15.50 -21.54 -60.00* 0.85 -61.49 180.00 175.10
60 D -63.14* 5.50 -73.81 -39.00* 5.50 -40.87 -60.00* 0.85 -48.86 180.00 176.88
61 D -81.90* 5.50 -75.98 -36.04* 5.50 -38.16 -60.00* 0.85 -56.11 180.00 -179.63
62 A -113.50* 11.00 -111.90 61.02* 11.00 62.35 NONE 0.00 -68.78 180.00 179.17
63 Q -56.38* 5.50 -55.51 -27.71* 5.50 -38.38 -60.00* 0.85 -70.22 180.00 176.12
64 D -69.56* 5.50 -64.49 -55.53* 5.50 -38.86 180.00* 0.85 56.19 180.00 178.42
65 V -60.54* 5.50 -70.05 -39.95* 5.50 -42.88 180.00* 0.85 177.54 180.00 175.20
66 A -60.20* 5.50 -55.61 -49.71* 5.50 -51.84 NONE 0.00 NONE 180.00 177.45
67 S -62.75* 5.50 -61.40 -40.90* 5.50 -47.19 -60.00* 0.85 -40.78 180.00 -177.19
68 E -61.78* 5.50 -67.91 -45.96* 5.50 -30.67 180.00* 0.85 -69.05 180.00 174.72
69 A -80.50* 21.00 -84.79 -1.36* 21.00 4.87 NONE 0.00 -68.45 180.00 177.73
70 E 53.80* 21.00 52.62 56.19* 21.00 45.03 -60.00* 0.85 -53.21 180.00 179.78
71 V -75.54* 31.00 -77.79 133.03* 31.00 137.43 180.00* 0.85 170.23 180.00 178.04
72 K -112.10* 21.00 -134.58 -54.23* 21.00 -18.96 -60.00* 0.85 54.04 180.00 179.46
73 A -110.83* 21.00 -124.38 161.59* 21.00 159.15 NONE 0.00 -68.13 180.00 -178.92
74 T -111.21* 11.00 -126.33 135.87* 11.00 137.14 -60.00* 0.85 -43.93 0.00 -16.67
75 P -82.02* 11.00 -73.69 159.75* 11.00 151.95 34.66* 0.85 36.50 180.00 169.70
76 T -118.77* 11.00 -118.47 140.99* 11.00 138.69 -60.00* 0.85 -77.71 180.00 177.70
77 F -119.06* 11.00 -113.63 126.13* 11.00 124.03 -60.00* 0.85 -63.87 180.00 174.16
78 Q -116.51* 11.00 -113.20 146.07* 11.00 144.79 -60.00* 0.85 -66.93 180.00 -174.82
79 F -121.64* 11.00 -118.12 132.09* 11.00 132.53 -60.00* 0.85 -61.81 180.00 -176.57
80 F -130.60* 21.00 -131.03 142.19* 21.00 146.44 -60.00* 0.85 -64.49 180.00 174.31
81 K -137.11* 31.00 -141.26 113.18* 31.00 125.19 -60.00* 0.85 -139.93 180.00 -179.89
82 K 59.17* 31.00 50.97 40.52* 31.00 47.96 -60.00* 0.85 -68.71 180.00 177.18
83 G 75.88* 31.00 72.43 -5.19* 31.00 -4.62 NONE 0.00 NONE 180.00 -178.02
84 Q -92.92* 21.00 -101.16 137.25* 21.00 137.92 -60.00* 0.85 -155.31 180.00 177.54
85 K -80.34* 21.00 -76.13 120.79* 21.00 119.88 180.00* 0.85 179.08 180.00 -176.70
86 V -107.46* 21.00 -113.31 -7.06* 21.00 1.60 -60.00* 0.85 -68.38 180.00 177.58
87 G -168.54* 31.00 -172.84 169.90* 31.00 161.23 NONE 0.00 NONE 180.00 -178.69
88 E -174.81* 31.00 -170.59 142.07* 31.00 137.28 180.00* 0.85 176.94 180.00 165.90
89 F -158.15* 31.00 -152.46 164.37* 31.00 165.28 60.00* 0.85 69.05 180.00 175.62
90 S -115.43* 21.00 -117.71 150.18* 21.00 158.04 -60.00* 0.85 -55.80 180.00 178.78
91 G 108.25* 21.00 108.11 148.76* 21.00 147.82 NONE 0.00 NONE 180.00 -179.46
92 A -92.56* 21.00 -83.88 66.38* 21.00 68.61 NONE 0.00 NONE 180.00 -179.64
93 N -107.13* 11.00 -108.43 109.95* 11.00 108.28 180.00* 0.85 -175.23 180.00 -177.66
94 K -70.59* 5.50 -62.66 -36.33* 5.50 -42.66 -60.00* 0.85 -66.63 180.00 -176.66
95 E -71.03* 5.50 -69.37 -47.46* 5.50 -46.14 60.00* 0.85 -159.56 180.00 -179.08
96 K -62.73* 5.50 -70.66 -33.53* 5.50 -31.11 180.00* 0.85 -176.05 180.00 176.53
97 L -61.05* 5.50 -59.27 -49.85* 5.50 -56.86 180.00* 0.85 -142.06 180.00 -179.65
98 E -75.60* 5.50 -62.64 -31.25* 5.50 -40.16 180.00* 0.85 -168.73 180.00 179.42
99 A -61.88* 5.50 -64.82 -43.81* 5.50 -36.19 NONE 0.00 NONE 180.00 177.82
100 T -70.01* 5.50 -72.03 -37.17* 5.50 -39.20 -60.00* 0.85 -55.90 180.00 177.61
101 I -58.58* 5.50 -60.39 -54.94* 5.50 -47.33 -60.00* 0.85 -74.19 180.00 178.15
102 N -61.71* 5.50 -67.81 -19.89* 5.50 -19.52 -60.00* 0.85 -76.35 180.00 175.05
103 E -81.57* 5.50 -80.30 -37.91* 5.50 -35.75 180.00* 0.85 -159.98 180.00 -171.74
104 L -96.36* 15.50 -96.23 -3.76* 15.50 -16.72 -60.00* 0.85 -70.19 180.00 -176.06
105 V -67.62* 21.00 -65.76 NONE 21.00 NONE 180.00* 0.85 68.33 180.00 NONE
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