Scripts of the NMRPipe System
simCS.tcl: Prepare Simulated-Only Backbone Chemical Shifts from PDB.

Flag Argument Default Description
 -pdb pdbName ref.pdb PDB Input Name.
 -in csInName None Optional CS Input Name (Also: -cs).
 -out csOutName Chemical Shift Output Name.
 -verb Verbose Table Output ON (Default).
 -noverb Verbose Table Output OFF.
Ring Current Shift Calculation:
 -hms hmsName Output for Ring Definitions. Use 'None' for no Calculation.
 -hmsAdd Add Ring Current Shifts to Predicted Shifts (Default).
 -hmsSub Subtract Ring Current Shifts from Observed Shifts.
 -hmsNone Ring Current Shifts are calculated but not used for adjustment.

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