ChemicalShiftBasic

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ChemicalShiftBasic.py: Part of the CcpNmr Analysis program

Copyright (C) 2003-2010 Wayne Boucher and Tim Stevens (University of Cambridge)


The CCPN license can be found in ../../../../license/CCPN.license.

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If you are using this software for academic purposes, we suggest quoting the following references:

===========================REFERENCE START============================= R. Fogh, J. Ionides, E. Ulrich, W. Boucher, W. Vranken, J.P. Linge, M. Habeck, W. Rieping, T.N. Bhat, J. Westbrook, K. Henrick, G. Gilliland, H. Berman, J. Thornton, M. Nilges, J. Markley and E. Laue (2002). The CCPN project: An interim report on a data model for the NMR community (Progress report). Nature Struct. Biol. 9, 416-418.

Wim F. Vranken, Wayne Boucher, Tim J. Stevens, Rasmus H. Fogh, Anne Pajon, Miguel Llinas, Eldon L. Ulrich, John L. Markley, John Ionides and Ernest D. Laue (2005). The CCPN Data Model for NMR Spectroscopy: Development of a Software Pipeline. Proteins 59, 687 - 696.

===========================REFERENCE END===============================

ccpnmr.analysis.core.ChemicalShiftBasic.makeRandomCoilShiftList(molSystems)

Make a synthetic chemical shift list using random coil values, adjusting protein backbone values for sequence where approprate.

Input

MolSystem.MolSystem

Output

Nmr.ShiftList

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