Dear all
I am currently doing a structure calculation on a quit tedious protein using ccpnmr for assignment, analysis and in interface with aria for structure calculation. As my system is quite complex (two forms in chemical exchange = two sets of resonances with exchange peaks) I use the UNIO_10 software developed by T. Herrmann that picks peaks only at identified frequencies. I reimported these peak lists in my ccpnmr project that I use for structure calculation. I have the following problem: Peak volumes and heights are different in the Atnos/Candid output, leading to discrepancies with additional peaks picked within ccpnmr (manual peak list completion). Before starting aria, I selected all peaks in all lists and refitted them (not the position but only volume and height) using the "Refit" command. But this has no effect on the peak height, resulting in peaks with heights of 10^2-10^4 for peaks reimported from AtnosCandid and 10^6-10^8 for peaks directly picked within ccpnmr. The same is seen when I use Recalcualte Volume and the box method (Volumes are now fitted nut not the peak height)
Is there a way to refit peak heights for peak lists that are imported from other applications ?
Thank you
Beate
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