Hi,
It depends what you need to use it for.
NH chemical shifts correlate with secondary structure and backbone
torsion angles, up to a point, but the precise values are quite
sensitive to small structural changes, particularly for NH protons.
There are decent prediction programs, but a couple of years back the NMR
consensus seemed to be that
- Identification of secondary structure from shifts worked pretty well,
provided you brought in CA and CO shifts. Identification of side chain
rotamers from carbon shifts also seemed useful in some contexts.
- Validation of structures from shifts (comparing calculated with
measured and assigned spectra) showed some promise.
- Structure optimisation from shifts had not been a great success - it
was too easy to match especially proton shifts with fairly minor
coordinate changes.
- Predicting the shifts of NH groups and assigning peaks based on the
predictions was not possible - the accuracy of the predictions was not
good enough compared to the spread of frequencies encountered.
Still, it may be that the field has moved on since I left it and/or
there are programs that claim to do better.
Yours,
Rasmus
On 27/01/2020 16:25, Fernandez, Elias J wrote:
Dear colleagues,
Are you aware of software that can predict the NMR HSQC and/or TROSY
spectra of a protein of known structure determined previously by
crystallography?
Best regards,
Elias
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