Edit detail for EvaluatingResultsOfAutomatedStructureCalculation revision 4 of 4

This page gives advice on how to evaluate the results of automated structure calculation.

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• StructureCalculation
• StructureCalculationWithAtnosCandid

1. Check to be sure the covalent check of AtnosCandid gives a sufficiently good chemical shift agreement between the input chemical shift list (.prot) and the corrresponding NOESY spectra. Typical values are 80-90%. If your values are lower, it may mean there is disagreement between the chemical shifts in your project and the position of the corresponding resonances in the NOESY spectra.

Here is more instruction on how to evaluate the Covalent check: EvaluatingTheCovalentPeakList

• Be sure that your calibrations were written to the spectrum file which you supplied to AtnosCandid. I.e. the NOESY spectra you supplied to AtnosCandid are loaded into the project without any calibration being applied inside CARA (cal values in Spectrum-Viewer are all zero): the position of the NOESY towers in the CARA project should agree with the crosses CARA displays.
• If this is not the case, try to improve the position of your NOE towers. Your chemical shift assignments should agree well with the NOESY spectra used in the structure calculation.
• Possibly there are slight differences in the chemical shifts from the different NOESY spectra? You may have to adapt some chemical shift positions to the individual NOESY spectra using aliases. Then you will need to write out the shifts for each NOESY spectrum separately using the Write aliases from spectrum option in WriteAssignments.lua.
• To evalulate the results of the covalent check and identify resonances with problems, see "here":EvaluatingTheResultsOfAutomatedStructureCalculation.