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Hi Chris-- Your message got bounced because it was too large including the attachment. xplor-nih-owner at nmr.cit.nih.gov wrote: > > I'm trying to run pasd/marvin using peak lists from c13 and n15 noesy data > sets exported from cara in capp format (like cvn tutorial) and shift > assignments in Pipp format (also like cvn tutorial). The initMatch3dC.tcl > fails with the following message, > > > and have attached the initMatch3dC.tcl.out file to this email. The problem > doesn't seem to be formating of the 3dc_capp_def.PCK or c13noe.shifts files > as the same formating worked just fine for the 3dn versions. It seems that > all of the "shift assignments make no peak assignments" and that is why I got > the empty list error. I'm not sure if this results from a difference in > chemical shift between the spins and the peaks which is too large to be > resolved by the initMatch3dC.tcl script or if this is some other problem. if this is the problem, you might increase the broad tolerances from their standard values of 0.075ppm using the -fromProtonBroadTolerancePPM -toProtonBroadTolerancePPM -fromHeavyatomBroadTolerancePPM flags for the standard3dInitMatch function. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkqvp9EACgkQPK2zrJwS/lYyqgCeN0K43Bpl27VmCMt0NAmPjVhV VoAAnRuaMpSAhFk3yQ7ekZjscJmDQiq2 =DITK -----END PGP SIGNATURE-----
