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 1gj4_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL Q 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 4.603 4.640 -0.062 0.000 0.175 55 D C 0.000 176.214 176.300 -0.144 0.000 2.045 55 D CA 0.000 53.961 54.000 -0.064 0.000 0.868 55 D CB 0.000 40.710 40.800 -0.150 0.000 0.688 56 F N 2.619 122.569 119.950 -0.000 0.000 2.553 56 F HA 0.155 4.682 4.527 -0.000 0.000 0.356 56 F C 0.449 176.249 175.800 -0.000 0.000 1.142 56 F CA 0.599 58.599 58.000 -0.000 0.000 1.322 56 F CB 0.947 39.947 39.000 -0.000 0.000 1.126 56 F HN -0.280 8.264 8.300 0.407 0.000 0.599 57 E N 1.599 121.864 120.200 0.110 0.000 2.319 57 E HA 0.055 4.435 4.350 0.050 0.000 0.268 57 E C -1.392 175.267 176.600 0.098 0.000 1.050 57 E CA -0.843 55.597 56.400 0.068 0.000 0.878 57 E CB 1.127 30.845 29.700 0.030 0.000 1.066 57 E HN 0.147 8.562 8.360 0.093 0.000 0.406 58 E N 2.958 123.197 120.200 0.064 0.000 2.415 58 E HA -0.014 4.372 4.350 0.059 0.000 0.262 58 E C -1.005 175.623 176.600 0.047 0.000 1.038 58 E CA 0.749 57.180 56.400 0.052 0.000 0.921 58 E CB 0.556 30.276 29.700 0.033 0.000 0.950 58 E HN 0.307 8.696 8.360 0.048 0.000 0.438 59 I N -2.937 117.657 120.570 0.039 0.000 2.693 59 I HA 0.499 4.689 4.170 0.033 0.000 0.303 59 I C -2.355 173.773 176.117 0.019 0.000 1.025 59 I CA -3.440 57.879 61.300 0.031 0.000 1.086 59 I CB 1.236 39.254 38.000 0.030 0.000 1.268 59 I HN -0.364 7.867 8.210 0.035 0.000 0.440 60 P HA 0.097 4.523 4.420 0.011 0.000 0.261 60 P C -0.784 176.521 177.300 0.008 0.000 1.183 60 P CA 0.160 63.266 63.100 0.011 0.000 0.761 60 P CB 0.768 32.474 31.700 0.010 0.000 0.785 61 E N 2.911 123.114 120.200 0.006 0.000 2.136 61 E HA -0.444 3.908 4.350 0.004 0.000 0.202 61 E C 0.988 177.589 176.600 0.002 0.000 1.019 61 E CA 2.107 58.510 56.400 0.004 0.000 0.819 61 E CB 0.352 30.055 29.700 0.004 0.000 0.739 61 E HN 0.353 8.718 8.360 0.007 0.000 0.458 65 Q N 0.000 119.798 119.800 -0.004 0.000 0.000 65 Q HA 0.000 4.339 4.340 -0.002 0.000 0.000 65 Q CA 0.000 55.801 55.803 -0.003 0.000 0.000 65 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 65 Q HN 0.000 8.268 8.270 -0.003 0.000 0.000