Dear Sir,
Thank you very much for responding.
My concern is how to calculate the dihedral angle using the 3J H-HA coupling constants (I have already calculated the coupling constants from the NMR insturment I used to run 2D z-TOCSY on the peptide). I want to use these coupling constants to calculate the dihedral angles. I have not run 3D N15 NMR and I can't do it now as I don't have any sample left.
I have used DANGLE (via CYANA) to calculate the dihedral angles, but I am not certain if these dihedral angles are correct or not. I want to validate the DANGLE predictions by using the coupling constants I obtained to calculate the dihedral angles. It uses the Karplus equation, but I am told that I can't manually calculate the dihedral angles without the assistance of a program like CCPNMR which uses a library of dihedral angles in its calculation.
This is what I found on the ccpnmr website regarding the same, but I am unable to comprehend the instructions after the creation of a new experiment {H[n]+[HA]} from my zTOCSY spectra.
http://www2.ccpn.ac.uk/documentation/analysis/popups/CalcHnHaCouplingPopup.html
I will greatly appreciate your help if you can suggest something. We are waiting to submit our work in the Journal of the American Chemical Society and will duly acknowledge ccpn for the peptide NMR interpretation.
Have a great day.
Best Regards,
Ankur Jalan
Graduate Research Assistant
BYU, Provo, USA
Mobile-+1-267-226-4646
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