Subject: sparky-mars
From: ibmvg
Date: Dec 18, 2005

Next: 56


Hello,

I wonder if somebody could share their way of working with Sparky-MARS
tandem on the backbone assignment. I do not like how I do it. Making
the input for MARS is straightforward, however tedious. But MARS output
with all these Co, Ca, etc. seems to be weird since it differs from
both MARS input and IUPAC format. Thus, in addition to a set of spectra
where we pick NMR peaks and give them names in the format of MARS
input, one has to also have a set of all spectra for reading in the
MARS output. This set of spectra with peaks from MARS output I use for
manual verification of MARS assignment. Then, I use the first set of
spectra with CO, CO-1, etc. format to correct/add those mistakes/peaks
which I found in the second set of spectra using MARS output result. It
seems to me a cumbersome way. Maybe I am missing some neat trick which
could significantly simplify the job.

ANY ideas/suggestions are welcome :)!

Thanks & Merry Xmas!