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 3cpl_1_E DATA FIRST_RESID 1 DATA SEQUENCE ASNENAETM 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N 1.417 117.117 115.700 -0.000 0.000 2.617 2 S HA 0.415 4.885 4.470 -0.000 0.000 0.259 2 S C 0.232 174.832 174.600 -0.000 0.000 1.301 2 S CA -0.004 58.196 58.200 -0.000 0.000 0.984 2 S CB 0.654 63.853 63.200 -0.000 0.000 0.954 2 S HN 0.992 9.302 8.310 -0.000 0.000 0.572 3 N N 0.079 118.779 118.700 -0.000 0.000 2.417 3 N HA 0.211 4.951 4.740 -0.000 0.000 0.300 3 N C -1.329 174.181 175.510 -0.000 0.000 1.102 3 N CA -0.448 52.602 53.050 -0.000 0.000 0.886 3 N CB 1.332 39.819 38.487 -0.000 0.000 1.203 3 N HN 0.733 9.113 8.380 -0.000 0.000 0.496 4 E N 1.502 121.702 120.200 -0.000 0.000 2.134 4 E HA 0.181 4.531 4.350 -0.000 0.000 0.278 4 E C -0.533 176.067 176.600 -0.000 0.000 0.959 4 E CA -0.501 55.899 56.400 -0.000 0.000 0.783 4 E CB 1.295 30.995 29.700 -0.000 0.000 1.095 4 E HN 0.549 8.909 8.360 -0.000 0.000 0.399 5 N N 0.937 119.637 118.700 -0.000 0.000 2.273 5 N HA 0.008 4.748 4.740 -0.000 0.000 0.227 5 N C 0.088 175.598 175.510 -0.000 0.000 1.292 5 N CA 0.073 53.123 53.050 -0.000 0.000 0.875 5 N CB 0.592 39.079 38.487 -0.000 0.000 1.105 5 N HN 0.493 8.873 8.380 -0.000 0.000 0.434 6 A N 1.362 124.182 122.820 -0.000 0.000 3.637 6 A HA 0.208 4.528 4.320 -0.000 0.000 0.192 6 A C -0.143 177.441 177.584 -0.000 0.000 1.783 6 A CA -0.020 52.017 52.037 -0.000 0.000 1.891 6 A CB -0.468 18.532 19.000 -0.000 0.000 1.430 6 A HN 0.664 8.814 8.150 -0.000 0.000 0.460 7 E N 1.397 121.597 120.200 -0.000 0.000 2.529 7 E HA 0.243 4.593 4.350 -0.000 0.000 0.259 7 E C 0.637 177.237 176.600 -0.000 0.000 0.966 7 E CA 0.759 57.159 56.400 -0.000 0.000 0.937 7 E CB 0.197 29.897 29.700 -0.000 0.000 0.923 7 E HN 0.629 8.989 8.360 -0.000 0.000 0.468 8 T N 0.870 115.424 114.554 -0.000 0.000 2.726 8 T HA 0.282 4.632 4.350 -0.000 0.000 0.294 8 T C 0.744 175.444 174.700 -0.000 0.000 1.013 8 T CA -0.627 61.473 62.100 -0.000 0.000 0.996 8 T CB 0.511 69.379 68.868 -0.000 0.000 1.016 8 T HN 0.342 8.582 8.240 -0.000 0.000 0.529 9 M N 0.000 119.600 119.600 -0.000 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 9 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 9 M HN 0.000 8.290 8.290 -0.000 0.000 0.411