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Table 5 Performance of models (correlation coefficients and rmse) in comparison to ShiftX2 using a RefDB-based test set created by our pipeline

From: NightShift: NMR shift inference by general hybrid model training - a framework for NMR chemical shift prediction

Prediction N correlation CA correlation CB correlation C correlation H correlation
Method (rmse) (rmse) (rmse) (rmse) (rmse)
Spinster-Ref 0.847 (2.426) 0.97 (1.161) 0.996 (1.093) 0.794 (1.146) 0.563 (0.393)
ShiftX2 0.844 (2.53) 0.972 (1.122) 0.995 (1.133) 0.817 (1.114) 0.578 (0.44)
Training / test size 20,038 / 13,359 17,953 / 11,969 28,742 / 19,162 12,844 / 8,563 37,912 / 25,276
Prediction HA correlation HB correlation HD correlation HEHZ correlation HG correlation
method (rmse) (rmse) (rmse) (rmse) (rmse)
Spinster-Ref 0.998 (2.218) 0.963 (0.232) 0.997 (0.212) 0.993 (0.24) 0.94 (0.192)
ShiftX2 0.998 (2.314) 0.964 (0.227) 0.995 (0.227) 0.992 (0.244) 0.903 (0.199)
Training / test size 20,915 / 13,944 34,521 / 23,015 15,530 / 10,354 7,962 / 5,309 21,264 /14,177
  1. The size is measured in the number of available atomic shifts.