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 3hat_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEE 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.264 176.300 -0.059 0.000 2.045 55 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 55 D CB 0.000 nan 40.800 nan 0.000 0.688 56 F N 1.945 121.895 119.950 -0.000 0.000 2.578 56 F HA 0.385 4.912 4.527 -0.000 0.000 0.376 56 F C 1.046 176.846 175.800 -0.000 0.000 1.085 56 F CA 0.343 58.343 58.000 -0.000 0.000 1.260 56 F CB 1.023 40.023 39.000 -0.000 0.000 1.095 56 F HN 0.242 nan 8.300 nan 0.000 0.573 57 E N 2.352 122.651 120.200 0.165 0.000 2.390 57 E HA 0.172 4.520 4.350 -0.003 0.000 0.261 57 E C -0.039 176.636 176.600 0.126 0.000 1.076 57 E CA -0.535 55.925 56.400 0.100 0.000 0.905 57 E CB 0.804 30.538 29.700 0.057 0.000 0.984 57 E HN 0.615 nan 8.360 nan 0.000 0.427 58 E N 3.853 124.099 120.200 0.078 0.000 2.405 58 E HA 0.332 4.680 4.350 -0.003 0.000 0.253 58 E C 0.397 177.029 176.600 0.053 0.000 1.257 58 E CA -0.292 56.144 56.400 0.061 0.000 0.960 58 E CB 0.420 30.142 29.700 0.037 0.000 1.077 58 E HN 0.552 nan 8.360 nan 0.000 0.512 59 I N -4.191 116.400 120.570 0.035 0.000 2.730 59 I HA 0.594 4.763 4.170 -0.003 0.000 0.298 59 I C -2.777 173.350 176.117 0.017 0.000 1.089 59 I CA -3.506 57.812 61.300 0.028 0.000 1.041 59 I CB 2.417 40.432 38.000 0.024 0.000 1.235 59 I HN 0.364 nan 8.210 nan 0.000 0.423 60 P HA 0.031 nan 4.420 nan 0.000 0.260 60 P C -0.171 177.133 177.300 0.007 0.000 1.172 60 P CA 0.336 63.442 63.100 0.010 0.000 0.760 60 P CB 0.474 32.180 31.700 0.010 0.000 0.773 61 E N 0.934 121.137 120.200 0.005 0.000 2.333 61 E HA -0.167 4.182 4.350 -0.003 0.000 0.198 61 E C 0.667 177.268 176.600 0.001 0.000 1.007 61 E CA 0.920 57.322 56.400 0.002 0.000 0.845 61 E CB -0.325 29.377 29.700 0.003 0.000 0.766 61 E HN 0.676 nan 8.360 nan 0.000 0.507 62 E N 0.000 120.201 120.200 0.002 0.000 2.725 62 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 62 E CA 0.000 56.401 56.400 0.001 0.000 0.976 62 E CB 0.000 29.701 29.700 0.002 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440