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 1lf8_1_F DATA FIRST_RESID 306 DATA SEQUENCE DEDLLHI 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 306 D HA 0.000 nan 4.640 nan 0.000 0.175 306 D C 0.000 176.305 176.300 0.009 0.000 2.045 306 D CA 0.000 54.004 54.000 0.006 0.000 0.868 306 D CB 0.000 40.803 40.800 0.006 0.000 0.688 307 E N 0.209 120.414 120.200 0.010 0.000 2.312 307 E HA 0.346 4.694 4.350 -0.003 0.000 0.259 307 E C -0.527 176.085 176.600 0.019 0.000 1.122 307 E CA -0.757 55.651 56.400 0.013 0.000 0.922 307 E CB 0.638 30.345 29.700 0.013 0.000 1.109 307 E HN 0.330 nan 8.360 nan 0.000 0.442 308 D N 0.960 121.376 120.400 0.027 0.000 2.329 308 D HA 0.093 4.731 4.640 -0.003 0.000 0.246 308 D C -0.026 176.305 176.300 0.052 0.000 1.111 308 D CA -0.439 53.586 54.000 0.042 0.000 0.941 308 D CB 0.876 41.705 40.800 0.048 0.000 1.169 308 D HN 0.110 nan 8.370 nan 0.000 0.441 309 L N 1.521 122.785 121.223 0.067 0.000 2.514 309 L HA 0.008 4.346 4.340 -0.003 0.000 0.280 309 L C -0.548 176.372 176.870 0.083 0.000 1.223 309 L CA -0.087 54.776 54.840 0.039 0.000 0.864 309 L CB 0.233 42.291 42.059 -0.003 0.000 1.118 309 L HN 0.259 nan 8.230 nan 0.000 0.494 310 L N 5.505 126.739 121.223 0.017 0.000 2.283 310 L HA 0.312 4.650 4.340 -0.003 0.000 0.287 310 L C -0.746 176.127 176.870 0.004 0.000 1.073 310 L CA 0.218 55.084 54.840 0.044 0.000 0.822 310 L CB 0.109 42.176 42.059 0.013 0.000 1.186 310 L HN 0.611 nan 8.230 nan 0.000 0.436 311 H N 5.113 124.183 119.070 -0.000 0.000 2.604 311 H HA 0.395 4.951 4.556 -0.000 0.000 0.306 311 H C 0.354 175.682 175.328 -0.000 0.000 1.075 311 H CA -0.186 55.862 56.048 -0.000 0.000 1.357 311 H CB 0.591 30.353 29.762 -0.000 0.000 1.426 311 H HN 0.621 nan 8.280 nan 0.000 0.470 312 I N 0.000 120.602 120.570 0.053 0.000 2.984 312 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 312 I CA 0.000 61.322 61.300 0.037 0.000 1.566 312 I CB 0.000 38.006 38.000 0.010 0.000 1.214 312 I HN 0.000 nan 8.210 nan 0.000 0.494