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 1l5g_1_C DATA FIRST_RESID 5001 DATA SEQUENCE RGDF 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 5001 R HA 0.000 nan 4.340 nan 0.000 0.208 5001 R C 0.000 176.288 176.300 -0.020 0.000 0.893 5001 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 5001 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 5002 G N 2.323 111.126 108.800 0.006 0.000 2.498 5002 G HA2 -0.308 3.652 3.960 0.000 0.000 0.251 5002 G HA3 -0.308 3.652 3.960 0.000 0.000 0.251 5002 G C -0.557 174.372 174.900 0.049 0.000 1.170 5002 G CA 0.418 45.530 45.100 0.020 0.000 0.944 5002 G HN 0.623 nan 8.290 nan 0.000 0.567 5003 D N 0.830 121.267 120.400 0.061 0.000 2.845 5003 D HA 0.598 5.238 4.640 0.000 0.000 0.235 5003 D C -0.163 176.254 176.300 0.195 0.000 1.158 5003 D CA 0.574 54.634 54.000 0.100 0.000 0.990 5003 D CB -0.800 40.044 40.800 0.073 0.000 1.094 5003 D HN 0.711 nan 8.370 nan 0.000 0.486 5004 F N 0.000 119.950 119.950 -0.000 0.000 2.286 5004 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 5004 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 5004 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 5004 F HN 0.000 nan 8.300 nan 0.000 0.574