Relative influences of physical factors and hypersurfaces on SHIFTX predictions.
Alpha Protons
|
|||
|
Factor or
Hypersurface |
All Residues |
Lys |
Cys |
|
Phi/Psi |
38.72 |
41.99 |
33.12 |
|
Ring Current |
13.79 |
13.83 |
17.73 |
|
Amino Acid/Phi |
11.65 |
7.54 |
6.50 |
|
Psi/O-Bond Length-1 |
10.77 |
11.52 |
9.20 |
|
Electrostatic |
4.77 |
4.03 |
6.49 |
|
Phi+1/HA1 Bond |
4.42 |
4.70 |
3.84 |
|
Secondary Structure/Chi+1 |
4.23 |
4.30 |
3.98 |
|
Secondary Structure/Psi+1 |
3.24 |
3.28 |
2.67 |
|
Chi/HA2 Bond |
2.64 |
3.03 |
1.75 |
|
Chi-1/Secondary Structure-1 |
2.34 |
2.47 |
1.67 |
|
Psi/Disulfide-1 |
1.74 |
1.99 |
1.37 |
|
Hydrogen Bonding |
1.17 |
1.05 |
0.76 |
|
First Residue/HA2 Bond |
0.29 |
0.26 |
0.13 |
|
Disulfide Bond |
0.20 |
- |
10.80 |
|
HA1 Bond/HA2 Bond |
0.03 |
0.01 |
0.00 |
Amide
Protons
|
|||
|
Factor |
All Residues |
Lys |
Cys |
|
Psi-1/HN Bond |
25.32 |
24.42 |
25.48 |
|
Hydrogen Bond |
16.70 |
16.75 |
12.85 |
|
Ring Current |
14.48 |
14.72 |
17.79 |
|
Phi-1/O Bond |
10.36 |
10.25 |
9.74 |
|
Phi/Phi+1 |
7.93 |
8.13 |
5.72 |
|
Psi/Secondary Structure-1 |
7.46 |
7.37 |
5.81 |
|
Phi/HN Bond |
5.18 |
5.10 |
5.53 |
|
HN Bond/O Bond |
3.92 |
4.14 |
3.41 |
|
Electrostatic |
3.86 |
4.39 |
2.45 |
|
Chi+1/First Residue-1 |
3.49 |
3.67 |
3.10 |
|
Chi+1/HA1 Bond |
1.07 |
0.95 |
1.48 |
|
Disulfide Bond |
0.13 |
0.00 |
6.56 |
|
Constant Factor (0.000626) |
0.07 |
0.08 |
0.07 |
|
First Residue/HN Bond Length+1 |
0.02 |
0.02 |
0.01 |
Nitrogens
|
|||
|
Factor |
All Residues |
Lys |
Cys |
|
Psi/Psi-1 |
29.24 |
29.74 |
29.16 |
|
Psi-1/Chi-1 |
14.98 |
14.39 |
14.45 |
|
Amino Acid/Chi |
13.57 |
14.02 |
14.39 |
|
Amino Acid-1/ Secondary Structure-1 |
11.88 |
11.83 |
11.68 |
|
Phi/Psi |
6.88 |
7.08 |
7.85 |
|
HN Bond Length |
6.10 |
5.79 |
6.13 |
|
Psi-1/O Bond |
5.16 |
5.55 |
4.81 |
|
Chi+1/First Residue-1 |
4.49 |
4.39 |
4.51 |
|
Chi/ Secondary Structure |
3.18 |
2.58 |
2.06 |
|
Secondary Structure/ HA1 Bond |
2.64 |
2.70 |
2.39 |
|
Phi-1/First Residue-1 |
1.64 |
1.72 |
1.45 |
|
Ring Current |
0.21 |
0.20 |
0.26 |
|
Disulfide Bond |
0.01 |
0.00 |
0.87 |
Alpha
Carbons
|
|||
|
Factor |
All Residues |
Lys |
Cys |
|
Phi/Psi |
46.24 |
52.58 |
28.65 |
|
Amino Acid/Chi |
12.84 |
4.49 |
23.82 |
|
Psi/Phi+1 |
9.61 |
9.79 |
5.65 |
|
Phi/HA1 Bond |
5.01 |
5.41 |
3.39 |
|
Ring Current |
4.79 |
5.20 |
4.51 |
|
Psi-1/Chi-1 |
4.31 |
5.22 |
2.89 |
|
Secondary Structure/Psi+1 |
3.66 |
4.07 |
2.26 |
|
Chi/Secondary Structure |
3.29 |
2.79 |
1.40 |
|
Amino Acid+1/HA2 Bond |
3.18 |
3.45 |
1.45 |
|
First Residue/Chi+1 |
2.51 |
2.72 |
1.70 |
|
Phi/Secondary Structure+1 |
1.78 |
1.82 |
0.96 |
|
Electrostatic |
1.55 |
1.48 |
1.63 |
|
Phi+1/Phi+1 |
0.91 |
0.98 |
0.57 |
|
Disulfide Bond |
0.31 |
0.00 |
21.14 |
Beta
Carbons
|
|||
|
Factor |
All Residues |
Lys |
Cys |
|
Phi/Psi |
30.73 |
31.42 |
11.18 |
|
Amino Acid/Chi |
14.29 |
17.07 |
12.68 |
|
Psi/ Secondary Structure |
13.26 |
13.40 |
4.49 |
|
Phi/Chi |
12.04 |
10.67 |
3.78 |
|
Amino Acid-1 |
7.23 |
7.27 |
2.58 |
|
Secondary Structure/ O Bond |
5.24 |
4.82 |
1.42 |
|
Disulfide Bond/ O Bond Length+1 |
4.01 |
3.40 |
7.68 |
|
Secondary Structure/Psi+1 |
3.62 |
3.66 |
1.47 |
|
Phi/HN Bond |
2.75 |
2.79 |
0.93 |
|
Secondary Structure-1/ First Residue-1 |
2.51 |
2.80 |
0.73 |
|
Psi-1 |
2.11 |
1.92 |
0.79 |
|
Ring Current |
1.62 |
0.78 |
0.51 |
|
Disulfide Bond |
0.59 |
0.00 |
51.76 |
Carbonyl
Carbons
|
|||
|
Factors |
All Residues |
Lys |
Cys |
|
Psi/Psi+1 |
32.10 |
32.06 |
31.54 |
|
Amino Acid/Phi |
13.40 |
14.79 |
13.98 |
|
Chi/Psi-1 |
10.72 |
8.72 |
8.49 |
|
Phi+1/Psi+1 |
9.61 |
8.73 |
9.97 |
|
First Residue/ Amino Acid+1 |
7.80 |
8.27 |
7.88 |
|
Psi+1/O Bond |
6.71 |
6.99 |
6.78 |
|
Secondary Structure/ Psi-1 |
5.31 |
5.52 |
5.34 |
|
Chi+1/ Disulfide Bond+1 |
5.04 |
4.98 |
5.41 |
|
O Bond/Secondary Structure+1 |
4.34 |
4.85 |
4.79 |
|
HN Bond/ Disulfide Bond+1 |
2.42 |
2.32 |
2.87 |
|
Chi-1/First Residue-1 |
1.90 |
2.16 |
1.80 |
|
Ring Current |
0.65 |
0.61 |
1.17 |