Turbomole was used to perform NMR shielding constant calculations by first performing a single-point DFT calculation and then deriving the isotropic shielding constants using the Gauge-Including Atomic Orbital (GIAO) method with def2-TZVP as the basis set and the KT3 functional. The calculation was performed in water as modeled by the COSMO [29] implementation in Turbomole. An example Turbomole control file is given in Section 2 of the supporting information.