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 1u8i_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELDKWAN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.584 176.600 -0.027 0.000 1.382 1 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 2 L N 1.252 122.456 121.223 -0.031 0.000 2.439 2 L HA 0.219 4.559 4.340 0.000 0.000 0.269 2 L C 0.785 177.623 176.870 -0.055 0.000 1.179 2 L CA -0.237 54.584 54.840 -0.031 0.000 0.828 2 L CB 0.234 42.278 42.059 -0.026 0.000 1.106 2 L HN 0.614 nan 8.230 nan 0.000 0.467 3 D N 1.262 121.636 120.400 -0.044 0.000 2.364 3 D HA -0.087 4.553 4.640 0.000 0.000 0.236 3 D C 1.081 177.276 176.300 -0.175 0.000 1.221 3 D CA 0.211 54.167 54.000 -0.075 0.000 0.891 3 D CB 0.780 41.576 40.800 -0.008 0.000 1.190 3 D HN 0.423 nan 8.370 nan 0.000 0.449 4 K N 1.083 121.273 120.400 -0.350 0.000 2.113 4 K HA -0.155 4.165 4.320 0.000 0.000 0.208 4 K C 1.024 177.176 176.600 -0.747 0.000 1.047 4 K CA 1.423 57.290 56.287 -0.701 0.000 0.928 4 K CB -0.104 31.694 32.500 -1.170 0.000 0.716 4 K HN 0.627 nan 8.250 nan 0.000 0.446 5 W N 0.659 121.959 121.300 -0.000 0.000 3.239 5 W HA 0.373 5.033 4.660 -0.000 0.000 0.368 5 W C 0.245 176.764 176.519 -0.000 0.000 1.154 5 W CA -0.824 56.521 57.345 -0.000 0.000 1.860 5 W CB 0.194 29.654 29.460 -0.000 0.000 1.094 5 W HN 0.004 nan 8.180 nan 0.000 0.643 6 A N 1.459 124.341 122.820 0.103 0.000 2.351 6 A HA 0.254 4.574 4.320 0.000 0.000 0.257 6 A C 0.581 178.201 177.584 0.060 0.000 1.087 6 A CA -0.263 51.819 52.037 0.074 0.000 0.798 6 A CB 0.288 19.306 19.000 0.030 0.000 1.033 6 A HN 0.123 nan 8.150 nan 0.000 0.488 7 N N 0.000 118.732 118.700 0.053 0.000 1.763 7 N HA 0.000 4.740 4.740 0.000 0.000 0.220 7 N CA 0.000 53.075 53.050 0.042 0.000 0.885 7 N CB 0.000 38.510 38.487 0.038 0.000 1.341 7 N HN 0.000 nan 8.380 nan 0.000 0.667