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- Calculate the normalized NOE buildups, by dividing the original ones by the geometric mean of the diagonal decays:
NOEij,Norm= NOEij/(Decayi*Decayj)^(1/2)
The tables "diagonal peaks intensities of the ligand (autorelaxation)" are conveniently sorted for this task.
b:
- calculate the median of the resulting distance using the Eq. 1 as before.
- create a new column, where the distances are multiplied by a factor
by few trials, find a factor which will make the median of distances near to 4.2 Å
c:
- find out how many spins (NSpins) contribute to each NOE signal. The normalization averaged them such that these distances are approximately the physical ones. Divide those by distances by NSpins^(1/6) to obtain shorter distances for crosspeaks originating in multiple spins, as expected by CYANA.
d:
- redo a, b, c for the intermolecular NOE
e
NMR2
NMR2 runs via the platform SAMSON.
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