REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1eyx_1_H DATA FIRST_RESID 1 DATA SEQUENCE AFRAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.684 177.584 0.167 0.000 1.274 1 A CA 0.000 52.095 52.037 0.097 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 F N 1.956 121.906 119.950 -0.000 0.000 2.259 2 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 2 F C 1.955 177.755 175.800 -0.000 0.000 1.088 2 F CA 1.662 59.662 58.000 -0.000 0.000 1.358 2 F CB -0.145 38.855 39.000 -0.000 0.000 1.040 2 F HN 0.220 nan 8.300 nan 0.000 0.505 3 R N 0.424 120.928 120.500 0.006 0.000 2.056 3 R HA 0.072 4.412 4.340 -0.000 0.000 0.227 3 R C 2.530 178.791 176.300 -0.065 0.000 1.149 3 R CA 1.628 57.673 56.100 -0.092 0.000 0.937 3 R CB -1.527 28.753 30.300 -0.034 0.000 0.835 3 R HN 0.211 nan 8.270 nan 0.000 0.430 4 A N 1.410 124.222 122.820 -0.013 0.000 1.835 4 A HA 0.123 4.443 4.320 -0.000 0.000 0.215 4 A C 1.490 179.071 177.584 -0.006 0.000 1.199 4 A CA 1.364 53.397 52.037 -0.008 0.000 0.615 4 A CB -1.172 17.833 19.000 0.008 0.000 0.838 4 A HN 0.420 nan 8.150 nan 0.000 0.444 5 A N 0.000 122.832 122.820 0.021 0.000 0.000 5 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 5 A CA 0.000 52.056 52.037 0.031 0.000 0.000 5 A CB 0.000 19.037 19.000 0.061 0.000 0.000 5 A HN 0.000 nan 8.150 nan 0.000 0.000