Hi Christoph,
> However, I find things like this in the file:
>
> assign ( resid 18 and name HD2
> or resid 18 and name HD3
> )
> ( resid 18 and name HA
> ) 5.0 5.0 0.0 volume=0.206 peak=96 ppm1=4.075 ppm2=4.754
>
> that comes from a PRO HD* alongside with restraints like:
>
> assign ( resid 30 and name HB#
> )
> ( resid 40 and name HB3
> ) 4.0 4.0 0.0 volume=0.416 peak=52 ppm1=1.227 ppm2=3.291
>
> that result from a ALA HB*. As I understand this does not do any
> difference to the calculation but confused me enough that I thought HBa
> and HBb were treated as ambigous.
The main reason for this difference in the output is that within the data
model the ALA HB methyl group is treated as 1 single resonance (as it only
shows up as one signal), whereas prochiral methylenes are treated as 2
separate resonances (as it is possible, even if they overlap, that they
are seen as separate signals under different conditions).
Wim
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