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 1yjm_1_E DATA FIRST_RESID 4 DATA SEQUENCE YDESXDE 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 4 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 4 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 4 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 4 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 5 D N 1.055 121.534 120.400 0.132 0.000 2.402 5 D HA 0.096 4.736 4.640 0.000 0.000 0.216 5 D C 0.220 176.548 176.300 0.046 0.000 1.128 5 D CA 0.402 54.450 54.000 0.080 0.000 0.833 5 D CB 0.437 41.276 40.800 0.064 0.000 0.971 5 D HN 0.273 nan 8.370 nan 0.000 0.503 6 E N 0.615 120.839 120.200 0.040 0.000 2.349 6 E HA 0.180 4.530 4.350 0.000 0.000 0.262 6 E C 0.358 176.972 176.600 0.024 0.000 1.088 6 E CA -0.164 56.249 56.400 0.022 0.000 0.899 6 E CB 1.656 31.363 29.700 0.011 0.000 1.044 6 E HN -0.098 nan 8.360 nan 0.000 0.420 10 E N 0.000 120.203 120.200 0.005 0.000 2.725 10 E HA 0.000 4.350 4.350 0.000 0.000 0.291 10 E CA 0.000 56.403 56.400 0.004 0.000 0.976 10 E CB 0.000 29.702 29.700 0.004 0.000 0.812 10 E HN 0.000 nan 8.360 nan 0.000 0.440