On 20/07/10 20:11, Tim Stevens wrote:
>> in the NOE Contributions panel, how are the Total Weighted Combined
>> deltas calculated? Is the distance included? Can I use it a a somehow
>> "hard" criteria for the assignment? Or is it more a guideline?
>
> This is the tolerance weighted shift delta. Distance is not included.
>
> The actual calculation is to take the shift difference for each dimension
> and divide by the tolerance for that dimension (normalise to be <= 1.0).
> All dimensions are then combined by taking the square root of the sum of
> squares, i.e. to give a "shift distance". The maximum will be
> sqrt(numDims). As long as your shift tolerances are set appropriately it
> can be used as a "hard" criterion.
>
> In contrast, structure distances are included, if available, in the
> default table rank/order but the underlying absolute value for this is not
> especially meaningful.
>
> T.
Thanks for the explanation, Tim.
justin
--
Justin Lecher
Institute for Neuroscience and Biophysics
ISB 3 - Institute for structural biochemistry
Research Centre Juelich GmbH,
52425 Juelich,Germany
phone: +49 2461 61 5385
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