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. 2021 May 3;60(10):7399–7412. doi: 10.1021/acs.inorgchem.1c00640

Table 9. DLPNO-CCSD Hyperfine Coupling Constants (in MHz) of the Cysteine β-Protons, Compared to Experiment.

  Axx Ayy Azz Aiso
DLPNO-CCSD HA 18.7 19.8 25.0 21.2
DLPNO-CCSD HB 15.9 17.1 22.6 18.5
ENDOR25 H1 20.4 21.3 26.2 22.6
ENDOR25 H2 14.4 19.1 23.0 18.8