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. Author manuscript; available in PMC: 2015 Aug 13.
Published in final edited form as: Biochemistry. 2011 Apr 25;50(19):3946–3956. doi: 10.1021/bi101137n

Table 3.

νFe–CO and νC–O Modes Determined by Resonance Raman Spectroscopy, dC–O Obtrained from the QM-MM Calculation of the Representative Conformations Observed in the MD, νC–O Calculated Using eq 3, and Electrostatic Potential at the Oxygen Atom of the CO in the Wild Type and Mutant Ctb Proteins (Relative to the Wild Type Value)

Ctb protein RR νFe–CO(cm−1) RR νC–O(cm−1) dC–O(Å) calc νC–O(cm−1) ΔVO (V)
Wt 515 1936 1.187 1935 0.00
E7HL 517, 557 1938, 1891 –, 1.196 –, 1895 –, 4.11
B10YF 524 1914 1.189 1926 3.04
B10YF/E7HL 521 1926 1.186 1940 2.32
G8WF 499, 548 1963, 1898 1.183, 1.200 1954, 1877 1.59, 4.47