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 2vzd_1_C DATA FIRST_RESID 2 DATA SEQUENCE DDLDALLADL ES 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 2 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 3 D N 0.776 121.176 120.400 -0.000 0.000 2.117 3 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 3 D C 2.078 178.378 176.300 -0.000 0.000 0.987 3 D CA 0.659 54.659 54.000 -0.000 0.000 0.829 3 D CB 0.252 41.051 40.800 -0.000 0.000 0.961 3 D HN 0.243 8.613 8.370 -0.000 0.000 0.460 4 L N 0.909 122.132 121.223 -0.000 0.000 2.093 4 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 4 L C 1.458 178.328 176.870 -0.000 0.000 1.085 4 L CA 1.687 56.527 54.840 -0.000 0.000 0.755 4 L CB -0.406 41.653 42.059 -0.000 0.000 0.904 4 L HN -0.190 8.040 8.230 -0.000 0.000 0.435 5 D N -0.302 120.098 120.400 -0.000 0.000 2.123 5 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 5 D C 2.181 178.481 176.300 -0.000 0.000 0.992 5 D CA 1.536 55.536 54.000 -0.000 0.000 0.833 5 D CB -0.067 40.733 40.800 -0.000 0.000 0.954 5 D HN 0.473 8.843 8.370 -0.000 0.000 0.455 6 A N 0.214 123.034 122.820 -0.000 0.000 1.898 6 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 6 A C 2.191 179.775 177.584 -0.000 0.000 1.181 6 A CA 0.994 53.031 52.037 -0.000 0.000 0.620 6 A CB -0.782 18.218 19.000 -0.000 0.000 0.819 6 A HN 0.282 8.432 8.150 -0.000 0.000 0.442 7 L N -0.336 120.887 121.223 -0.000 0.000 2.012 7 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 7 L C 2.188 179.058 176.870 -0.000 0.000 1.073 7 L CA 1.750 56.590 54.840 -0.000 0.000 0.748 7 L CB -0.279 41.780 42.059 -0.000 0.000 0.891 7 L HN 0.390 8.620 8.230 -0.000 0.000 0.431 8 L N -1.016 120.207 121.223 -0.000 0.000 2.395 8 L HA -0.008 4.332 4.340 -0.000 0.000 0.218 8 L C 2.506 179.376 176.870 -0.000 0.000 1.130 8 L CA 0.628 55.468 54.840 -0.000 0.000 0.826 8 L CB -0.654 41.405 42.059 -0.000 0.000 0.941 8 L HN 0.340 8.570 8.230 -0.000 0.000 0.451 9 A N -0.321 122.499 122.820 -0.000 0.000 1.968 9 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 9 A C 1.851 179.435 177.584 -0.000 0.000 1.169 9 A CA 1.477 53.514 52.037 -0.000 0.000 0.638 9 A CB -0.230 18.770 19.000 -0.000 0.000 0.812 9 A HN 0.280 8.430 8.150 -0.000 0.000 0.446 10 D N -0.108 120.292 120.400 -0.000 0.000 2.137 10 D HA -0.002 4.638 4.640 -0.000 0.000 0.202 10 D C 1.622 177.922 176.300 -0.000 0.000 0.970 10 D CA 1.017 55.017 54.000 -0.000 0.000 0.837 10 D CB -0.080 40.720 40.800 -0.000 0.000 0.981 10 D HN 0.445 8.815 8.370 -0.000 0.000 0.475 11 L N -0.050 121.173 121.223 -0.000 0.000 2.640 11 L HA 0.240 4.580 4.340 -0.000 0.000 0.230 11 L C 1.448 178.318 176.870 -0.000 0.000 1.123 11 L CA 0.167 55.007 54.840 -0.000 0.000 0.900 11 L CB 0.396 42.455 42.059 -0.000 0.000 1.146 11 L HN -0.152 8.078 8.230 -0.000 0.000 0.484 12 E N 0.178 120.378 120.200 -0.000 0.000 2.538 12 E HA 0.066 4.416 4.350 -0.000 0.000 0.207 12 E C 0.639 177.239 176.600 -0.000 0.000 1.002 12 E CA -0.157 56.243 56.400 -0.000 0.000 0.952 12 E CB 0.697 30.397 29.700 -0.000 0.000 1.031 12 E HN 0.384 8.744 8.360 -0.000 0.000 0.476 13 S N 0.000 115.700 115.700 -0.000 0.000 2.498 13 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 13 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 13 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 13 S HN 0.000 8.310 8.310 -0.000 0.000 0.517