Simon Evans wrote:
> hello
>
> I have found some problems with aria not assigning peaks that it should be
> able to and have tracked down the problem to the fact that eg:
>
> I have in analysis the assignment:
>
> V58 Cga 19.67 V58 Cgb 21.59 V58 Hga* 0.93 V58 Hgb* 0.98
>
> but in the nmrview format output ppm.out I have:
>
> 58.CG1 21.59
> 58.CG2 19.67
> 58.HG11,12,13 0.93
> 58.HG21,22,23 0.98
this looks like the wrong behaviour, but maybe Cga and Hga* are not
considered to be connected by default.
do you get the same atomname/shiftvalue pairs if you export to another
format. e.g. xeasy/cyana?
Eiso
>
> so they have been swapped and aria cannot assign a peak at 0.93 XXX 19.67
> because CG2 does not match HG1*
>
> is there any way around this other than a manual check of valine and leucine
> methyls?
>
> thanks,
>
> simon
>
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