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 3g2w_1_C DATA FIRST_RESID 6 DATA SEQUENCE LLDDELMSL 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 6 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 6 L C 0.000 176.870 176.870 -0.000 0.000 1.165 6 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 6 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 7 L N 0.315 121.538 121.223 -0.000 0.000 2.639 7 L HA 0.322 4.662 4.340 -0.000 0.000 0.183 7 L C 0.579 177.449 176.870 -0.000 0.000 1.308 7 L CA 0.833 55.673 54.840 -0.000 0.000 0.875 7 L CB 0.210 42.270 42.059 -0.000 0.000 1.189 7 L HN 0.528 8.758 8.230 -0.000 0.000 0.523 8 D N -1.571 118.829 120.400 -0.000 0.000 2.784 8 D HA 0.102 4.742 4.640 -0.000 0.000 0.256 8 D C -1.000 175.300 176.300 -0.000 0.000 1.129 8 D CA -0.454 53.546 54.000 -0.000 0.000 1.102 8 D CB 1.352 42.152 40.800 -0.000 0.000 1.330 8 D HN -0.068 8.302 8.370 -0.000 0.000 0.626 9 D N -0.186 120.214 120.400 -0.000 0.000 2.372 9 D HA 0.258 4.898 4.640 -0.000 0.000 0.243 9 D C -0.531 175.769 176.300 -0.000 0.000 1.297 9 D CA 0.258 54.258 54.000 -0.000 0.000 0.958 9 D CB 0.643 41.443 40.800 -0.000 0.000 1.114 9 D HN 0.251 8.621 8.370 -0.000 0.000 0.496 10 E N -0.151 120.049 120.200 -0.000 0.000 2.214 10 E HA 0.335 4.685 4.350 -0.000 0.000 0.274 10 E C -0.713 175.887 176.600 -0.000 0.000 0.977 10 E CA -0.633 55.767 56.400 -0.000 0.000 0.827 10 E CB 0.953 30.652 29.700 -0.000 0.000 1.130 10 E HN 0.277 8.637 8.360 -0.000 0.000 0.394 11 L N 4.389 125.612 121.223 -0.000 0.000 2.559 11 L HA 0.009 4.349 4.340 -0.000 0.000 0.282 11 L C 0.412 177.282 176.870 -0.000 0.000 1.232 11 L CA 0.252 55.092 54.840 -0.000 0.000 0.885 11 L CB 0.208 42.267 42.059 -0.000 0.000 1.131 11 L HN 0.689 8.919 8.230 -0.000 0.000 0.498 12 M N 2.968 122.568 119.600 -0.000 0.000 2.216 12 M HA -0.080 4.400 4.480 -0.000 0.000 0.317 12 M C 0.315 176.615 176.300 -0.000 0.000 1.015 12 M CA 0.680 55.980 55.300 -0.000 0.000 1.045 12 M CB 0.084 32.684 32.600 -0.000 0.000 1.538 12 M HN 0.583 8.873 8.290 -0.000 0.000 0.440 13 S N 3.307 119.007 115.700 -0.000 0.000 2.437 13 S HA 0.771 5.241 4.470 -0.000 0.000 0.305 13 S C -0.509 174.091 174.600 -0.000 0.000 1.109 13 S CA -0.854 57.346 58.200 -0.000 0.000 1.099 13 S CB 1.456 64.656 63.200 -0.000 0.000 1.004 13 S HN 0.584 8.894 8.310 -0.000 0.000 0.475 14 L N 0.000 121.223 121.223 -0.000 0.000 2.949 14 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 14 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 14 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 14 L HN 0.000 8.230 8.230 -0.000 0.000 0.502