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 1jg3_1_C DATA FIRST_RESID 1 DATA SEQUENCE VYPDHA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.041 176.094 -0.088 0.000 1.182 1 V CA 0.000 62.234 62.300 -0.109 0.000 1.235 1 V CB 0.000 31.701 31.823 -0.203 0.000 1.184 2 Y N 5.115 125.417 120.300 0.003 0.000 2.357 2 Y HA 0.458 5.008 4.550 -0.000 0.000 0.340 2 Y C -1.409 174.582 175.900 0.153 0.000 1.260 2 Y CA -1.227 56.907 58.100 0.057 0.000 1.425 2 Y CB 0.623 39.107 38.460 0.040 0.000 1.326 2 Y HN 0.415 nan 8.280 nan 0.000 0.580 3 P HA 0.041 nan 4.420 nan 0.000 0.278 3 P C -0.355 177.059 177.300 0.190 0.000 1.238 3 P CA -0.192 63.042 63.100 0.224 0.000 0.794 3 P CB 1.428 33.194 31.700 0.110 0.000 0.955 4 D N 0.897 121.364 120.400 0.112 0.000 1.971 4 D HA -0.067 4.573 4.640 0.000 0.000 0.253 4 D C 0.692 177.019 176.300 0.045 0.000 1.019 4 D CA 1.525 55.574 54.000 0.082 0.000 0.947 4 D CB -0.061 40.755 40.800 0.028 0.000 1.256 4 D HN 0.699 nan 8.370 nan 0.000 0.493 5 H N -2.235 116.850 119.070 0.025 0.000 2.950 5 H HA 0.610 5.166 4.556 0.000 0.000 0.307 5 H C -1.419 173.919 175.328 0.015 0.000 1.403 5 H CA -0.843 55.218 56.048 0.021 0.000 1.145 5 H CB 0.889 30.667 29.762 0.027 0.000 1.844 5 H HN 0.244 nan 8.280 nan 0.000 0.515 6 A N 0.000 122.916 122.820 0.160 0.000 2.254 6 A HA 0.000 4.320 4.320 0.000 0.000 0.244 6 A CA 0.000 52.092 52.037 0.092 0.000 0.836 6 A CB 0.000 19.037 19.000 0.062 0.000 0.831 6 A HN 0.000 nan 8.150 nan 0.000 0.486