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the position of Arg52 in solution differs significantly from that in the crystal. In addition, Genick et al. (ref 36 in this paper) stated that Arg52 is not required for charge stabilization of the chromophore. Irrespective of whether Arg52 is really the counterion or not, we think that it is of great importance to study how the electric field generated from protonated Arg52 influences the PYP shift.
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