Comparison of PREDITOR
predictions with PDB-derived angles for Pancreatic Trypsin Inhibitor (Cow) .
Chemical shifts were obtained from 46, 262, 485,
Reference structure is 5PTI.
PDB Homologue: 1AAL; BLAST E value= 2e-23; %Seq Identity= 96.49
Res# AA φpred Error φexp ψpred Error ψexp χ1pred Conf χ1exp ωpred ωexp
2 P -54.41* 41.00 -61.42 144.75* 41.00 144.88 -14.17* 0.85 -16.41 180.00 -178.43
3 D -54.86* 41.00 -62.77 -31.32* 41.00 -28.48 -60.00* 0.85 -72.08 180.00 -179.63
4 F -65.43* 41.00 -64.06 -18.18* 41.00 -23.26 60.00* 0.85 64.80 180.00 177.07
5 C -66.09* 31.00 -65.27 -18.58* 31.00 -16.23 -60.00* 0.85 -62.22 180.00 -178.99
6 L -90.30* 31.00 -91.68 -6.53* 31.00 -8.05 -60.00* 0.85 -56.27 180.00 179.45
7 E -86.15* 31.00 -79.10 158.61* 31.00 147.14 60.00* 0.85 36.56 180.00 178.61
8 P -63.84* 21.00 -67.54 148.77* 21.00 155.18 -10.83* 0.85 26.26 180.00 179.57
9 P -66.71* 21.00 -63.48 147.48* 21.00 144.73 27.97* 0.85 35.85 180.00 -178.49
10 Y -121.72* 11.00 -120.93 109.84* 11.00 110.11 180.00* 0.85 -179.95 180.00 179.77
11 T -71.94* 5.50 -71.66 -37.62* 5.50 -39.70 -60.00* 0.85 -68.95 180.00 176.61
12 G 87.45* 21.00 88.62 175.37* 21.00 178.54 NONE 0.00 NONE 180.00 -179.04
13 P -86.11* 21.00 -82.41 -10.49* 21.00 -3.42 38.59* 0.85 35.22 180.00 -179.27
14 C -78.13* 31.00 -84.35 168.95* 31.00 154.75 -60.00* 0.85 -71.94 180.00 -170.10
15 K -113.59* 31.00 -108.13 17.76* 31.00 21.39 -60.00* 0.85 -37.06 180.00 175.49
16 A -71.13* 31.00 -76.04 168.44* 31.00 168.38 NONE 0.00 NONE 180.00 172.55
17 R -131.14* 31.00 -128.87 84.17* 31.00 86.20 -60.00* 0.85 -64.82 180.00 -177.68
18 I -114.41* 21.00 -108.77 130.05* 21.00 117.47 -60.00* 0.85 -53.54 180.00 -179.69
19 I -78.51* 21.00 -83.30 128.25* 21.00 121.75 -60.00* 0.85 -60.96 180.00 -178.09
20 R -127.96* 11.00 -129.02 162.62* 11.00 168.00 -60.00* 0.85 -72.26 180.00 175.05
21 Y -103.22* 11.00 -102.04 150.97* 11.00 148.73 -60.00* 0.85 -83.78 180.00 171.85
22 F -146.89* 11.00 -136.43 159.69* 11.00 154.96 60.00* 0.85 71.19 180.00 172.40
23 Y -92.41* 11.00 -86.21 123.08* 11.00 121.07 180.00* 0.85 -174.30 180.00 176.41
24 N -86.70* 11.00 -96.13 102.14* 11.00 98.80 180.00* 0.85 -179.87 180.00 -175.04
25 A -67.57* 15.50 -65.54 -19.74* 15.50 -23.62 NONE 0.00 NONE 180.00 176.47
26 K -82.79* 21.00 -71.37 -33.77* 21.00 -38.06 180.00* 0.85 176.90 180.00 178.96
27 A -96.80* 21.00 -94.40 -18.79* 21.00 -17.82 NONE 0.00 NONE 180.00 -175.96
28 G 74.06* 21.00 65.81 23.01* 21.00 32.77 NONE 0.00 NONE 180.00 -179.82
29 L -142.06* 11.00 -141.46 171.60* 11.00 157.04 60.00* 0.85 -65.72 180.00 172.44
30 C -87.03* 21.00 -86.67 127.85* 21.00 133.19 180.00* 0.85 -72.34 180.00 -176.01
31 Q -129.99* 11.00 -133.83 -173.81* 11.00 164.41 -60.00* 0.85 -64.20 180.00 -179.09
32 T -125.95* 21.00 -88.96 161.74* 21.00 156.48 60.00* 0.85 56.56 180.00 175.02
33 F -148.31* 21.00 -151.41 166.35* 21.00 165.79 60.00* 0.85 80.89 180.00 177.79
34 V -91.18* 21.00 -98.39 119.91* 21.00 114.85 180.00* 0.85 -177.19 180.00 176.80
35 Y -98.44* 21.00 -94.84 130.76* 21.00 136.45 180.00* 0.85 170.30 180.00 -178.05
36 G -76.42* 21.00 -81.00 -10.84* 21.00 -8.56 NONE 0.00 NONE 180.00 176.83
37 G 103.76* 21.00 104.87 -0.20* 21.00 -7.42 NONE 0.00 NONE 180.00 175.06
38 C -148.87* 21.00 -146.31 156.84* 21.00 158.21 60.00* 0.85 61.04 180.00 175.07
39 R 62.62* 21.00 61.07 35.74* 21.00 41.01 -60.00* 0.85 -60.33 180.00 177.90
40 A -53.61* 21.00 -55.99 141.07* 21.00 149.65 NONE 0.00 NONE 180.00 174.53
41 K -93.86* 21.00 -105.02 176.12* 21.00 179.56 -60.00* 0.85 -68.07 180.00 -172.04
42 R -72.35* 5.50 -75.10 -28.28* 5.50 -30.42 -60.00* 0.85 -69.79 180.00 -178.16
43 N -85.47* 11.00 -90.00 70.66* 11.00 71.14 180.00* 0.85 -170.28 180.00 -174.41
44 N -157.17* 21.00 -158.94 111.30* 21.00 114.94 180.00* 0.85 176.82 180.00 -175.32
45 F -123.31* 21.00 -133.55 152.20* 21.00 153.27 -60.00* 0.85 -58.59 180.00 179.72
46 K -86.28* 5.50 -88.13 -8.51* 5.50 -17.20 -60.00* 0.85 -65.66 180.00 178.85
47 S -149.82* 11.00 -141.33 158.62* 11.00 151.19 60.00* 0.85 65.84 180.00 176.46
48 A -64.46* 5.50 -61.82 -39.71* 5.50 -32.51 NONE 0.00 NONE 180.00 178.84
49 E -58.37* 5.50 -66.79 -43.18* 5.50 -45.94 180.00* 0.85 -40.37 180.00 -179.12
50 D -59.30* 5.50 -65.88 -40.11* 5.50 -39.06 -60.00* 0.85 -107.11 180.00 -179.91
51 C -69.39* 5.50 -57.85 -42.35* 5.50 -52.21 180.00* 0.85 178.08 180.00 -178.76
52 M -61.64* 5.50 -64.85 -49.45* 5.50 -42.87 -60.00* 0.85 -74.29 180.00 176.55
53 R -63.88* 5.50 -60.44 -40.18* 5.50 -36.75 -60.00* 0.85 -170.71 180.00 -179.83
54 T -75.94* 5.50 -82.25 -41.00* 5.50 -41.69 -60.00* 0.85 -57.01 180.00 -173.63
55 C -108.98* 5.50 -113.87 -1.54* 5.50 -15.87 -60.00* 0.85 -64.48 180.00 -176.13
56 G -69.26* 21.00 -88.11 143.00* 21.00 -167.16 NONE 0.00 NONE 180.00 177.69
57 G -85.52* 31.00 -163.82 NONE 31.00 -138.12 NONE 0.00 NONE 180.00 177.04
58 A NONE 40.00 -131.56 NONE 42.00 NONE NONE 0.00 NONE 180.00 NONE
Have a problem with PREDITOR or a suggestion? Contact
Mark Berjanskii , Steve Neal ,
or David Wishart .