Dear all,
I am using ccpNMR analysis 2.3.1 and have a problem with the prediction of a spin system type. I have some of my spin systems, where ccp does not give me any suggestions and others where I really dont understand why it proposes a certain amino acid type. I attached two screenshots with one of each example.
The first one: In my opinion it should be an Alanine but ccp proposes only (to 100%) a Threonine. If I look it up on the bmrb table for the statistics of the shifts I really dont see why this should be rather a Thr instead of an Ala? Especially the CA and HB dont fit to a Thr at all but quite well to an Ala. Does anyone see why this is? I found this feature of ccpnmr very useful and it would be a pity if I could not trust on it.
Then the second one: In my eyes the Amino acid should be a Leucine but why is ccpNMR not proposing me anything? I dont see any violations if I look up the chemical shifts in the bmrb table. What is there the problem?
(As a remark: I did add the whole sequence in the Mol System 1, Chain A, which has Alanines and Leucines. So this can not be the problem).
Thanks,
Marielle
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