Peaks create: Difference between revisions
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= peaks create = | |||
== Parameters == | == Parameters == | ||
Revision as of 19:12, 28 January 2009
peaks create
Parameters
- distance=real
- (default: 4.0)
- structures=integer
- (default: 1)
- additional
- c13|n15
Description
Deletes current peak lists and creates expected peaks using the structures from the selected structure memories. Peaks are created if the distance between two assigned proton (or pseudo atom) chemical shifts is less than d in at least n of the selected structures. To calculate distances where pseudo atoms are involved, a r-6 weighted average distance is determined between all protons that are represented by the pseudo atom. With the option additional, the current peaks are not deleted and the expected peaks are only added if they are not already present. Per default, a 2D peak list is created, but with the options c13 or n15, a 3D 13C- or 15N-correlated NOESY peak list is simulated.