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Hello Yawen-- Regarding your question: > > I am currently using X-plor doing calculations based on 2D NMR spectra data > , in order to get a 3D structure of the peptide of interest. > > The peptide has a ACE at the N-terminus, and I observed a cross-peak of the > ACE to other residues. I don't know how can I add this NOE to my NOE const > raints. Can anyone help me? > I think all you need is to introduce the ACE residue at the beginning of your sequence. You can then generate coordinates and psf using e.g. eginput/PSF_generation/addAtoms.py in the Xplor-NIH distribution. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkzSysIACgkQPK2zrJwS/lY61QCeMfLVjZAKojt+jJhKFE/DhAGG Fc4AmQHvOim01otZz/dNTKbG/EdP2RF6 =ij4a -----END PGP SIGNATURE-----
