written by Kyoko Yap
where
dCaCb[i] = dCa[i] - dCb[i]and
dCa[i] = secondary chemical shiftAppropriate weighting if values are missing. If chemical shifts for Ca or Cb are missing for residue i, the CSI for that residue is zero. If they are missing for neighbouring (i-1 or i+1) residues, averaging for CSI calculation is adjusted accordingly.= carbon-alpha chemical shift for residue i, minus carbon-alpha average random coil chemical shift for that residue type
for three-letter amino acid names (calc_csi_long)
Sun/Solaris binary
SGI binary
Linux binary
for calc_csi
A 1 51.9
19.4
D 2 54.7
41.5
Q 3 55.6
29.9
L 4 54.6
43.7
T 5 60.5
71.1
E 6 59.9
29.3
for calc_csi_long
ALA 1 51.9
19.4
ASP 2 54.7
41.5
GLN 3 55.6
29.9
LEU 4 54.6
43.7
THR 5 60.5
71.1
GLU 6 59.9
29.3
Use "r" if your cysteines are reduced (i.e. Cb is around 29, not 41),
otherwise use "o".
Missing residues need to be in the input file, or the calculated CSI value may be wrong. If you do not know the amino acid identity of the missing residues, 'X' is fine:
A 1 51.9
19.4
D 2 54.7
41.5
X 3 0
0
X 4 0
0
X 5 0
0
E 6 59.9
29.3
Please e-mail Kyoko if you have problems.
Weighted CSI program originally based on code by Chieri Tomomori.