Hi Justin,
The problem is that it's only useful to write out chemical shift info
for MARS if you have defined i-1 (or i+1) spin systems... in the
project you sent me there are only two resonances per spin system,
with no connections between them.
So, to use MARS, you have to prep your information. Say that you have
an HNCA/HNcoCA pair of spectra, and you get the following info out:
CA, i : 55.4
H, i : 8.33
N,i : 122.1
CA, i-1 : 52.1
You have to create a spin system (A) with the resonances for the CA,
H and N, then a spin system (B) with the info for the preceding CA.
You then have to link the B spin system to the A spin system, setting
it to be sequential (-1) to the A spin system.
Only if you have this kind of info will the FC write out the chemical
shifts for MARS... it's pointless otherwise as far as I'm aware. Let
me know if I should change that!
Bye,
Wim
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