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 3emw_1_B DATA FIRST_RESID 184 DATA SEQUENCE DINNNNN 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 184 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 184 D C 0.000 176.300 176.300 -0.000 0.000 2.045 184 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 184 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 185 I N 0.009 120.579 120.570 -0.000 0.000 2.454 185 I HA -0.026 4.144 4.170 -0.000 0.000 0.254 185 I C 0.699 176.816 176.117 -0.000 0.000 1.156 185 I CA 1.401 62.701 61.300 -0.000 0.000 1.433 185 I CB -0.488 37.512 38.000 -0.000 0.000 1.082 185 I HN 0.323 8.533 8.210 -0.000 0.000 0.432 186 N N 1.059 119.759 118.700 -0.000 0.000 2.273 186 N HA 0.044 4.784 4.740 -0.000 0.000 0.231 186 N C 0.171 175.681 175.510 -0.000 0.000 1.134 186 N CA 0.093 53.143 53.050 -0.000 0.000 0.856 186 N CB -0.146 38.341 38.487 -0.000 0.000 1.068 186 N HN 0.258 8.638 8.380 -0.000 0.000 0.510 187 N N 0.658 119.358 118.700 -0.000 0.000 2.747 187 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 187 N C -1.283 174.227 175.510 -0.000 0.000 1.107 187 N CA 0.499 53.549 53.050 -0.000 0.000 0.707 187 N CB -1.070 37.417 38.487 -0.000 0.000 1.054 187 N HN 0.251 8.631 8.380 -0.000 0.000 0.555 188 N N 0.341 119.041 118.700 -0.000 0.000 2.430 188 N HA 0.299 5.039 4.740 -0.000 0.000 0.298 188 N C -0.742 174.768 175.510 -0.000 0.000 1.130 188 N CA -0.428 52.622 53.050 -0.000 0.000 0.894 188 N CB 0.574 39.062 38.487 -0.000 0.000 1.209 188 N HN 0.157 8.537 8.380 -0.000 0.000 0.503 189 N N 0.749 119.449 118.700 -0.000 0.000 2.437 189 N HA 0.159 4.899 4.740 -0.000 0.000 0.243 189 N C 0.350 175.860 175.510 -0.000 0.000 1.041 189 N CA -0.167 52.883 53.050 -0.000 0.000 0.940 189 N CB -0.128 38.359 38.487 -0.000 0.000 1.133 189 N HN 0.642 9.022 8.380 -0.000 0.000 0.506 190 N N 0.000 118.700 118.700 -0.000 0.000 1.763 190 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 190 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 190 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 190 N HN 0.000 8.380 8.380 -0.000 0.000 0.667