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 1e4w_1_P DATA FIRST_RESID 1 DATA SEQUENCE SHFNEYE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.244 174.600 -0.593 0.000 1.055 1 S CA 0.000 58.037 58.200 -0.272 0.000 1.107 1 S CB 0.000 63.054 63.200 -0.243 0.000 0.593 2 H N 0.518 119.590 119.070 0.003 0.000 2.821 2 H HA 0.602 5.159 4.556 0.001 0.000 0.373 2 H C 0.603 175.939 175.328 0.013 0.000 1.165 2 H CA -0.706 55.361 56.048 0.032 0.000 1.154 2 H CB 0.678 30.433 29.762 -0.011 0.000 1.765 2 H HN 0.114 nan 8.280 nan 0.000 0.549 3 F N 0.532 120.548 119.950 0.109 0.000 2.293 3 F HA -0.075 4.452 4.527 0.001 0.000 0.300 3 F C 0.985 176.829 175.800 0.073 0.000 1.086 3 F CA 0.478 58.516 58.000 0.063 0.000 1.375 3 F CB -0.138 38.890 39.000 0.046 0.000 1.045 3 F HN 0.432 nan 8.300 nan 0.000 0.516 4 N N 1.146 119.280 118.700 -0.944 0.000 2.376 4 N HA 0.075 4.815 4.740 0.002 0.000 0.249 4 N C -0.636 174.706 175.510 -0.280 0.000 1.140 4 N CA -0.004 52.596 53.050 -0.750 0.000 0.870 4 N CB -0.561 37.310 38.487 -1.026 0.000 1.124 4 N HN 0.803 nan 8.380 nan 0.000 0.505 5 E N -1.429 118.698 120.200 -0.122 0.000 2.445 5 E HA 0.169 4.520 4.350 0.002 0.000 0.279 5 E C -1.719 174.925 176.600 0.072 0.000 1.018 5 E CA -1.043 55.351 56.400 -0.010 0.000 0.816 5 E CB 0.858 30.559 29.700 0.001 0.000 1.356 5 E HN 0.012 nan 8.360 nan 0.000 0.462 6 Y N 1.203 121.490 120.300 -0.021 0.000 2.327 6 Y HA 0.363 4.914 4.550 0.001 0.000 0.336 6 Y C -0.459 175.442 175.900 0.002 0.000 1.035 6 Y CA -0.032 58.063 58.100 -0.008 0.000 1.165 6 Y CB 1.064 39.519 38.460 -0.009 0.000 1.181 6 Y HN 0.522 nan 8.280 nan 0.000 0.494 7 E N 0.000 119.868 120.200 -0.554 0.000 2.725 7 E HA 0.000 4.351 4.350 0.002 0.000 0.291 7 E CA 0.000 56.130 56.400 -0.450 0.000 0.976 7 E CB 0.000 29.569 29.700 -0.218 0.000 0.812 7 E HN 0.000 nan 8.360 nan 0.000 0.440