Journal of Biomolecular NMR

, Volume 62, Issue 1, pp 25–29 | Cite as

Fitting alignment tensor components to experimental RDCs, CSAs and RQCs

  • Lukas N. Wirz
  • Jane R. AllisonEmail author


Residual dipolar couplings, chemical shift anisotropies and quadrupolar couplings provide information about the orientation of inter-spin vectors and the anisotropic contribution of the local environment to the chemical shifts of nuclei, respectively. Structural interpretation of these observables requires parameterization of their angular dependence in terms of an alignment tensor. We compare and evaluate two algorithms for generating the optimal alignment tensor for a given molecular structure and set of experimental data, namely SVD (Losonczi et al. in J Magn Reson 138(2):334–342, 1999), which scales as \({{\mathcal {O}}(n^2)}\), and the linear least squares algorithm (Press et al. in Numerical recipes in C. The art of scientific computing, 2nd edn. Cambridge University Press, Cambridge, 1997), which scales as \({{\mathcal {O}}(n)}\).


Residual dipolar coupling Chemical shift anisotropy  Residual quadrupolar coupling Alignment tensor Nuclear magnetic resonance 



The authors wish to thank Wilfred van Gunsteren for very helpful discussions on the calculation and interpretation of RDCs. This work was financially supported by a Marsden Fast-Start Award (13-MAU-039, J.R.A.) and a Massey University Doctoral Scholarship (L.N.W.).


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Copyright information

© Springer Science+Business Media Dordrecht 2015

Authors and Affiliations

  1. 1.Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced StudyMassey University AucklandAucklandNew Zealand
  2. 2.Centre for Theoretical Chemistry and Physics, Institute of Natural and Mathematical SciencesMassey University AucklandAucklandNew Zealand

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