>

>

Comparison of PREDITOR predictions with PDB-derived angles for Thiol Ester Dehydrase (E.coli).
Chemical shifts were obtained from Cornilescu G, Delaglio F, Bax A. J. Biomol. NMR. 1999; 13: 289-302.,
Reference structure is 1MKAA.


PDB Homologue: 1MKB;    BLAST E value= 2e-69;    %Seq Identity= 88.13


Res#AAφpredErrorφexpψpredErrorψexpχ1predConfχ1expωpredωexp
6S-145.64*21.00-145.56153.59*21.00161.3660.00*0.8558.27180.00-179.46
7Y-134.64*21.00-141.52140.42*21.00142.35-60.00*0.85-69.28180.00-179.71
8T-93.94*21.00-88.76174.67*21.00172.6660.00*0.8566.20180.00178.15
9K-54.26*5.50-58.81-45.20*5.50-40.40180.00*0.85168.22180.00179.51
10E-62.70*5.50-60.67-31.83*5.50-38.42-60.00*0.85-73.70180.00178.97
11D-69.27*5.50-66.85-40.15*5.50-42.85-60.00*0.85-66.23180.00-179.04
12L-69.21*5.50-64.46-32.03*5.50-33.63-60.00*0.85-57.43180.00178.34
13L-72.04*5.50-73.54-36.92*5.50-36.64-60.00*0.85-70.17180.00177.64
14A-66.01*5.50-65.42-40.20*5.50-37.81NONE0.00NONE180.00178.46
15S-52.21*21.00-56.75-47.12*21.00-44.47180.00*0.85179.42180.00179.64
16G-63.91*31.00-59.17-26.88*31.00-22.61NONE0.00NONE180.00179.31
17R-85.63*41.00-101.88-4.99*41.004.15-60.00*0.85-67.08180.00179.64
18G82.38*41.0072.159.12*41.0028.22NONE0.00NONE180.00179.98
19E-86.13*41.00-101.87-30.74*41.000.17-60.00*0.85-67.27180.00-179.37
20L-61.80*31.00-95.13-64.02*31.00-55.83180.00*0.85-165.84180.00-179.06
25G-100.30*41.00-78.44170.24*41.00165.86NONE0.00NONE180.00179.71
26P-71.43*31.00-76.10164.16*31.00160.4026.60*0.8535.31180.00178.58
27Q-124.48*31.00-113.66153.37*31.00146.57-60.00*0.85-64.51180.00174.58
28L-92.85*21.00-86.81164.12*21.00158.99-60.00*0.85-88.67180.00178.75
29P-74.76*11.00-67.67169.71*11.00161.42-17.77*0.85-29.14180.00178.73
30A-102.47*11.00-102.73164.62*11.00168.74NONE0.00NONE180.00178.98
31P-55.74*11.00-61.21148.04*11.00147.50-33.72*0.85-31.930.002.04
32N-92.01*5.50-91.9515.02*5.5020.15-60.00*0.85-62.57180.00178.44
33M-90.22*5.50-93.29-14.75*5.50-16.02-60.00*0.85-85.01180.00178.38
34L-65.50*21.00-64.03123.28*21.00122.51180.00*0.85177.59180.00-177.36
35M-113.00*11.00-109.4521.00*11.0020.88-60.00*0.85-75.05180.00177.67
36M-136.36*11.00-145.70153.09*11.00152.06-60.00*0.8563.36180.00179.66
37D-108.02*5.50-99.33-28.91*5.50-26.45-60.00*0.85-71.37180.00178.85
38R-159.22*21.00-163.13156.68*21.00157.3860.00*0.8560.71180.00178.15
39V-114.50*31.00-109.98111.99*31.00111.62180.00*0.85173.36180.00-177.04
40V-88.86*31.00-82.14-27.41*31.00-22.85-60.00*0.85-55.44180.00179.26
41K-151.02*31.00-160.08127.04*31.00136.18180.00*0.85-173.11180.00178.43
42M-132.80*31.00-140.65125.07*31.00120.25-60.00*0.85-73.15180.00179.55
43T-141.68*21.00-135.63143.59*21.00150.5560.00*0.8559.80180.00-179.82
44E-79.86*15.50-79.30-1.98*15.50-25.6260.00*0.85-63.81180.00178.26
45T-128.99*21.00-113.78-169.39*21.00-172.7260.00*0.8555.79180.00179.54
46G72.72*21.0085.30179.22*21.00-175.28NONE0.00NONE180.00-177.25
47G92.82*21.0081.52168.30*21.00171.76NONE0.00NONE180.00-179.19
48N-54.68*15.50-60.44-25.79*15.50-17.80-60.00*0.85-67.06180.00179.97
49F-110.51*5.50-117.233.84*5.508.70-60.00*0.85-49.76180.00-179.01
50D60.88*11.0055.5422.54*11.0030.29180.00*0.85-149.31180.00-179.72
51K-118.91*5.50-123.3818.32*5.5015.35-60.00*0.85-71.73180.00-179.87
52G135.64*21.00134.82150.57*21.00144.49NONE0.00NONE180.00-177.99
53Y-156.51*11.00-149.32143.06*11.00142.36180.00*0.85-179.26180.00177.24
54V-142.35*11.00-140.90136.28*11.00131.4660.00*0.85178.71180.00176.20
55E-127.74*11.00-126.95131.20*11.00130.90180.00*0.85-178.38180.00-179.35
56A-136.12*11.00-137.26168.46*11.00165.85NONE0.00NONE180.00-178.79
57E-142.79*11.00-138.41151.86*11.00151.50-60.00*0.85-50.58180.00176.88
58L-130.38*11.00-128.79128.70*11.00123.54180.00*0.85172.63180.00178.74
59D-88.76*11.00-80.50132.02*11.00134.61-60.00*0.85-68.91180.00-179.87
60I-96.38*11.00-103.57140.56*11.00137.78-60.00*0.85-60.02180.00175.98
61N-149.84*21.00-148.05149.82*21.00149.7860.00*0.8572.11180.00-179.16
62P-58.77*31.00-57.79-19.03*31.00-18.77-24.84*0.85-24.14180.00-177.96
63D-90.43*31.00-88.11-0.18*31.00-4.90-60.00*0.85-58.76180.00179.35
64L-55.61*31.00-54.85134.94*31.00134.65-60.00*0.85-67.02180.00-177.41
65W-45.75*31.00-44.58-45.21*31.00-45.0160.00*0.8570.92180.00-177.79
66F-63.88*31.00-63.20-20.04*31.00-22.8160.00*0.8549.32180.00179.37
67F-72.64*31.00-69.65-33.32*31.00-25.99-60.00*0.85-76.33180.00-179.38
68G-68.57*21.00-76.88-28.11*21.00-20.22NONE0.00NONE180.00-178.00
69C-111.29*5.50-121.26-4.15*5.50-11.9760.00*0.8555.16180.00-177.77
70H-139.88*11.00-127.0583.88*11.0081.03180.00*0.85-157.990.00-1.14
71F-120.26*11.00-117.55163.47*11.00170.25-60.00*0.85-54.64180.00179.29
72I-60.81*11.00-67.64114.14*11.00115.43-60.00*0.85-67.57180.00-179.81
74D88.58*21.0084.000.33*21.005.92180.00*0.85NONE180.00179.78
76V-156.53*31.00-157.2668.94*31.0065.52180.00*0.85177.63180.00-179.56
80C-60.41*31.00-57.39-31.46*31.00-31.9360.00*0.8570.95180.00-179.48
81L-74.44*21.00-74.02-35.78*21.00-33.87-60.00*0.85-66.74180.00177.27
83L-64.54*5.50-62.64-44.44*5.50-42.79180.00*0.85174.89180.00179.71
84D-62.48*5.50-64.23-33.45*5.50-36.08180.00*0.85-147.02180.00178.81
85A-60.55*5.50-56.99-37.69*5.50-39.68NONE0.00NONE180.00179.54
86M-68.37*5.50-65.84-38.94*5.50-41.31-60.00*0.85-69.41180.00177.46
87W-67.00*5.50-65.89-38.92*5.50-41.30-60.00*0.85-84.71180.00179.37
88Q-57.82*5.50-57.99-45.02*5.50-44.68-60.00*0.85-69.42180.00-179.87
89L-65.38*5.50-66.63-42.46*5.50-38.88-60.00*0.85-70.85180.00178.10
90V-61.07*5.50-62.45-41.84*5.50-47.59180.00*0.85172.53180.00179.03
91G-66.54*5.50-64.60-34.77*5.50-39.07NONE0.00NONE180.00178.97
92F-67.90*5.50-60.88-38.91*5.50-43.21180.00*0.85-173.58180.00179.54
93Y-65.88*5.50-60.03-46.15*5.50-45.03180.00*0.85-171.77180.00178.40
94L-57.75*5.50-57.17-36.96*5.50-39.87-60.00*0.85-62.70180.00178.92
96W-64.58*5.50-63.06-35.41*5.50-35.44180.00*0.85178.85180.00178.66
97L-72.61*5.50-75.83-12.16*5.50-2.31-60.00*0.85-67.02180.00-179.65
98G103.84*21.0099.2912.68*21.008.50NONE0.00NONE180.00179.13
99G-70.53*31.00-67.62144.00*31.00142.62NONE0.00NONE180.00179.42
100E-109.71*21.00-116.01150.06*21.00141.56-60.00*0.85-67.32180.00179.79
101G124.11*21.00135.68163.74*21.00169.05NONE0.00NONE180.00177.34
102K-88.41*21.00-78.56145.77*21.00132.88-60.00*0.85-64.73180.00178.51
103G-83.22*21.00-78.37144.41*21.00137.41NONE0.00NONE180.00177.44
104R-145.01*31.00-144.64123.81*31.00122.54-60.00*0.85-67.01180.00177.25
105A-68.40*31.00-69.42135.62*31.00136.67NONE0.00NONE180.00-179.61
106L-104.88*31.00-102.89-27.43*31.00-22.73-60.00*0.85-60.04180.00178.19
107G163.54*31.00153.19-171.76*31.00-168.35NONE0.00NONE180.00179.13
108V-159.44*21.00-161.47152.62*21.00149.1960.00*0.8563.55180.00175.63
109G-85.99*21.00-84.13-130.44*21.00-143.20NONE0.00NONE180.00-178.37
110E-69.15*21.00-57.68136.41*21.00136.24180.00*0.85-165.66180.00176.23
111V-126.53*11.00-126.27129.60*11.00132.32180.00*0.85176.13180.00179.23
112K-128.05*11.00-130.49127.53*11.00126.06-60.00*0.85-73.72180.00178.47
113F-107.16*11.00-108.32110.23*11.00114.94-60.00*0.85-62.00180.00-179.31
114T-110.81*5.50-112.9317.69*5.50-6.1860.00*0.8562.84180.00179.98
115G-175.64*21.00-151.54-179.70*21.00177.77NONE0.00NONE180.00-177.79
116Q-133.21*21.00-129.11161.82*21.00162.8160.00*0.8559.54180.00176.68
117V-107.10*21.00-108.35113.06*21.00110.65180.00*0.85178.94180.00179.06
118L-96.76*21.00-95.63162.20*21.00161.01-60.00*0.85-64.54180.00-179.84
119P-66.65*21.00-63.44-3.53*21.00-9.3025.58*0.8523.66180.00178.16
120T-93.68*21.00-90.40-5.16*21.00-9.7760.00*0.8542.69180.00178.66
121A-70.94*31.00-69.59164.34*31.00167.49NONE0.00NONE180.00-179.37
122K-110.84*31.00-117.44-36.87*31.00-36.43-60.00*0.85-68.37180.00-178.10
123K-151.49*31.00-147.68142.45*31.00133.64180.00*0.85-172.23180.00176.56
124V-111.71*21.00-105.92131.10*21.00132.72180.00*0.85169.02180.00180.00
125T-113.00*21.00-114.92136.67*21.00134.37-60.00*0.85-68.50180.00178.32
126Y-114.32*11.00-114.09130.55*11.00131.63-60.00*0.85-55.74180.00177.33
127R-127.58*11.00-128.26123.97*11.00126.53-60.00*0.85-68.16180.00-178.93
128I-114.75*11.00-116.83123.70*11.00126.32-60.00*0.85-53.60180.00-179.49
129H-109.77*21.00-113.64106.66*21.00105.98-60.00*0.85-57.11180.00-178.59
130F-73.74*31.00-72.99133.96*31.00137.36-60.00*0.85-76.79180.00178.46
131K-103.52*31.00-113.67-49.51*31.00-23.60-60.00*0.8559.16180.00179.55
132R-142.58*31.00-162.77141.22*31.00140.04-60.00*0.85-175.41180.00-179.82
133I-132.24*31.00-135.13134.67*31.00131.76-60.00*0.85-60.60180.00177.43
140M-140.85*21.00-145.34147.77*21.00145.85180.00*0.85174.89180.00-179.43
141G-131.26*21.00-127.36137.28*21.00142.53NONE0.00NONE180.00179.94
142L-120.81*21.00-130.02131.66*21.00131.14180.00*0.85-169.75180.00-177.83
143A-158.43*21.00-156.63162.96*21.00166.07NONE0.00NONE180.00175.07
144D-107.11*31.00-108.43151.09*31.00151.99-60.00*0.85-75.89180.00-178.50
145G-136.97*31.00-132.99155.28*31.00155.77NONE0.00NONE180.00179.94
146E-135.01*21.00-136.98144.27*21.00138.65-60.00*0.85-50.64180.00177.58
147V-124.80*21.00-125.07126.54*21.00125.63180.00*0.85179.26180.00-179.96
148L-120.39*11.00-122.10143.68*11.00146.51-60.00*0.85-55.62180.00176.86
149V-118.69*11.00-121.89116.03*11.00119.7160.00*0.8564.29180.00-178.94
150D50.03*11.0049.9941.65*11.0049.19-60.00*0.85-60.21180.00178.34
151G86.33*21.0076.03-6.01*21.006.39NONE0.00NONE180.00-179.73
152R-95.82*21.00-120.13122.41*21.00127.67180.00*0.85-56.28180.00-178.92
153L-69.03*21.00-66.27120.83*21.00127.14180.00*0.85-177.46180.00179.59
154I-121.75*5.50-123.42-28.36*5.50-28.3560.00*0.8554.89180.00178.19
155Y-128.99*11.00-133.93142.06*11.00149.25-60.00*0.85-46.65180.00175.03
156T-131.76*11.00-136.70150.63*11.00146.2060.00*0.8556.84180.00178.49
157A-145.30*11.00-140.25121.46*11.00125.03NONE0.00NONE180.00178.31
158S-97.25*11.00-98.29142.57*11.00140.51-60.00*0.85-70.22180.00175.88
159D56.87*11.0055.6249.49*11.0052.40-60.00*0.85-59.29180.00175.22
160L-63.91*11.00-66.36132.58*11.00135.69-60.00*0.85-68.41180.00-179.09
161K-128.46*21.00-130.27128.75*21.00130.32180.00*0.85-166.68180.00-179.39
162V-136.90*21.00-142.85142.38*21.00142.49180.00*0.85175.76180.00177.80
163G-125.50*21.00-130.67154.76*21.00159.72NONE0.00NONE180.00176.76
164L-106.52*21.00-109.29134.07*21.00135.35-60.00*0.85-59.30180.00-178.18
165F-123.76*21.00-131.23115.38*21.00131.75-60.00*0.85-55.05180.00178.18

>

   

Have a problem with PREDITOR or a suggestion? Contact Mark Berjanskii, Steve Neal, or David Wishart.