Hello,
I use format converter to convert my ppm.out and assigned *.xpk files
(from nmrview) to a *.prot and an assigned *.peaks (cyana format).
The conversion ppm.out to the *.prot file is correct.
However format converter doesn't seem to convert correctly some protons,
for example:
my prot
file:
755 123.034 0.000 N 50
756 9.117 0.000 H
50
757 999.000 0.000 CA 50
758 4.407 0.000 HA 50
759 999.000 0.000 CB 50
760 2.996 0.000 HB2 50
761 2.980 0.000 HB3 50
762 999.000 0.000 QB 50
763 999.000 0.000 SG 50
764 999.000 0.000 HG 50
765 999.000 0.000 C
50
my peaks file:
949 4.396 2.969 1
T 7.370e+02
0.00e+00 a 0 758 762 0
947 3.983 2.978 1
T 7.840e+01
0.00e+00 a 0 769 762 0
You can see that my peaks file points toward the pseudo-atom QB50(762)
but there is no assignement for 762 in my prot file (where HB2 and HB3
are defined correctly).
How can we make a good conversion?
Many thanks,
Baptiste