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 1u8q_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELEKWAS 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 0.000 176.586 176.600 -0.023 0.000 1.382 1 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 1 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 2 L N 1.666 122.874 121.223 -0.025 0.000 2.461 2 L HA 0.250 4.590 4.340 0.000 0.000 0.272 2 L C 1.254 178.100 176.870 -0.040 0.000 1.197 2 L CA 0.364 55.190 54.840 -0.023 0.000 0.836 2 L CB -0.189 41.858 42.059 -0.019 0.000 1.105 2 L HN 0.524 nan 8.230 nan 0.000 0.477 3 E N 1.900 122.083 120.200 -0.028 0.000 2.442 3 E HA -0.098 4.252 4.350 0.000 0.000 0.260 3 E C 0.897 177.429 176.600 -0.113 0.000 1.148 3 E CA 0.112 56.484 56.400 -0.046 0.000 0.976 3 E CB 0.620 30.326 29.700 0.010 0.000 0.967 3 E HN 0.512 nan 8.360 nan 0.000 0.454 4 K N 1.898 122.151 120.400 -0.245 0.000 2.063 4 K HA -0.159 4.162 4.320 0.000 0.000 0.208 4 K C 1.169 177.483 176.600 -0.477 0.000 1.048 4 K CA 1.602 57.574 56.287 -0.526 0.000 0.928 4 K CB -0.114 31.799 32.500 -0.978 0.000 0.713 4 K HN 0.500 nan 8.250 nan 0.000 0.442 5 W N 1.006 122.306 121.300 -0.000 0.000 3.305 5 W HA 0.361 5.021 4.660 -0.000 0.000 0.392 5 W C 0.016 176.535 176.519 -0.000 0.000 1.121 5 W CA -0.757 56.588 57.345 -0.000 0.000 1.909 5 W CB 0.170 29.630 29.460 -0.000 0.000 1.065 5 W HN 0.019 nan 8.180 nan 0.000 0.714 6 A N 1.501 124.378 122.820 0.095 0.000 2.569 6 A HA 0.215 4.535 4.320 0.000 0.000 0.288 6 A C 1.135 178.747 177.584 0.047 0.000 1.326 6 A CA 0.682 52.754 52.037 0.057 0.000 0.978 6 A CB -0.739 18.269 19.000 0.013 0.000 1.054 6 A HN 0.237 nan 8.150 nan 0.000 0.558 7 S N 0.000 115.736 115.700 0.060 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.229 58.200 0.049 0.000 1.107 7 S CB 0.000 63.222 63.200 0.037 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517