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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.