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 1u95_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELDHWAS 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 0.000 176.593 176.600 -0.012 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 L N 1.146 122.358 121.223 -0.018 0.000 2.418 2 L HA 0.297 4.637 4.340 0.000 0.000 0.265 2 L C 0.693 177.550 176.870 -0.021 0.000 1.143 2 L CA -0.471 54.361 54.840 -0.014 0.000 0.809 2 L CB 0.394 42.444 42.059 -0.015 0.000 1.124 2 L HN 0.604 nan 8.230 nan 0.000 0.456 3 D N -0.323 120.079 120.400 0.003 0.000 2.378 3 D HA -0.109 4.531 4.640 0.000 0.000 0.238 3 D C 1.171 177.442 176.300 -0.049 0.000 1.180 3 D CA 0.367 54.372 54.000 0.008 0.000 0.895 3 D CB 0.629 41.471 40.800 0.069 0.000 1.192 3 D HN 0.501 nan 8.370 nan 0.000 0.438 4 H N 0.763 119.666 119.070 -0.280 0.000 2.426 4 H HA -0.102 4.454 4.556 0.000 0.000 0.298 4 H C 0.681 175.571 175.328 -0.730 0.000 1.107 4 H CA 1.748 57.437 56.048 -0.597 0.000 1.298 4 H CB 0.154 29.388 29.762 -0.879 0.000 1.377 4 H HN 0.548 nan 8.280 nan 0.000 0.519 5 W N -0.037 121.365 121.300 0.170 0.000 3.123 5 W HA 0.503 5.163 4.660 0.000 0.000 0.383 5 W C 0.638 177.186 176.519 0.049 0.000 1.102 5 W CA -0.069 57.340 57.345 0.107 0.000 1.865 5 W CB 0.303 29.819 29.460 0.093 0.000 1.111 5 W HN 0.123 nan 8.180 nan 0.000 0.621 6 A N 0.825 123.739 122.820 0.157 0.000 2.313 6 A HA 0.688 5.008 4.320 0.000 0.000 0.261 6 A C 0.822 178.449 177.584 0.072 0.000 1.090 6 A CA 0.551 52.650 52.037 0.104 0.000 0.807 6 A CB 0.204 19.239 19.000 0.058 0.000 1.055 6 A HN 0.240 nan 8.150 nan 0.000 0.492 7 S N 0.000 115.735 115.700 0.058 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.224 58.200 0.040 0.000 1.107 7 S CB 0.000 63.212 63.200 0.021 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517