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_D DATA FIRST_RESID 1 DATA SEQUENCE MDDLDALLAD LEST 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 D N 0.420 120.820 120.400 -0.000 0.000 2.317 2 D HA -0.080 4.561 4.640 -0.000 0.000 0.211 2 D C 1.016 177.316 176.300 -0.000 0.000 0.966 2 D CA 1.506 55.506 54.000 -0.000 0.000 0.876 2 D CB 0.457 41.257 40.800 -0.000 0.000 0.927 2 D HN 0.471 8.841 8.370 -0.000 0.000 0.519 3 D N -0.139 120.261 120.400 -0.000 0.000 2.178 3 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 3 D C 2.011 178.311 176.300 -0.000 0.000 0.980 3 D CA 0.353 54.353 54.000 -0.000 0.000 0.842 3 D CB -0.060 40.740 40.800 -0.000 0.000 0.948 3 D HN 0.267 8.637 8.370 -0.000 0.000 0.472 4 L N 1.187 122.410 121.223 -0.000 0.000 2.093 4 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 4 L C 1.531 178.401 176.870 -0.000 0.000 1.085 4 L CA 1.664 56.504 54.840 -0.000 0.000 0.755 4 L CB -0.341 41.718 42.059 -0.000 0.000 0.904 4 L HN -0.188 8.042 8.230 -0.000 0.000 0.435 5 D N -0.143 120.257 120.400 -0.000 0.000 2.092 5 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 5 D C 2.176 178.476 176.300 -0.000 0.000 0.994 5 D CA 1.675 55.675 54.000 -0.000 0.000 0.828 5 D CB -0.182 40.618 40.800 -0.000 0.000 0.963 5 D HN 0.472 8.842 8.370 -0.000 0.000 0.450 6 A N 0.622 123.442 122.820 -0.000 0.000 1.902 6 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 6 A C 2.191 179.775 177.584 -0.000 0.000 1.181 6 A CA 1.051 53.088 52.037 -0.000 0.000 0.623 6 A CB -0.702 18.297 19.000 -0.000 0.000 0.818 6 A HN 0.252 8.402 8.150 -0.000 0.000 0.443 7 L N -0.370 120.853 121.223 -0.000 0.000 2.017 7 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 7 L C 2.175 179.045 176.870 -0.000 0.000 1.073 7 L CA 1.794 56.634 54.840 -0.000 0.000 0.745 7 L CB -0.372 41.687 42.059 -0.000 0.000 0.894 7 L HN 0.382 8.612 8.230 -0.000 0.000 0.432 8 L N -0.835 120.388 121.223 -0.000 0.000 2.313 8 L HA 0.021 4.361 4.340 -0.000 0.000 0.214 8 L C 2.485 179.355 176.870 -0.000 0.000 1.119 8 L CA 0.659 55.499 54.840 -0.000 0.000 0.809 8 L CB -0.686 41.373 42.059 -0.000 0.000 0.933 8 L HN 0.341 8.571 8.230 -0.000 0.000 0.449 9 A N -0.488 122.332 122.820 -0.000 0.000 2.119 9 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 9 A C 1.749 179.333 177.584 -0.000 0.000 1.153 9 A CA 1.456 53.493 52.037 -0.000 0.000 0.692 9 A CB -0.207 18.793 19.000 -0.000 0.000 0.799 9 A HN 0.291 8.441 8.150 -0.000 0.000 0.458 10 D N -0.383 120.017 120.400 -0.000 0.000 2.290 10 D HA 0.081 4.721 4.640 -0.000 0.000 0.224 10 D C 1.634 177.934 176.300 -0.000 0.000 0.967 10 D CA 0.820 54.820 54.000 -0.000 0.000 0.893 10 D CB -0.086 40.714 40.800 -0.000 0.000 1.037 10 D HN 0.391 8.761 8.370 -0.000 0.000 0.477 11 L N 0.374 121.597 121.223 -0.000 0.000 2.607 11 L HA 0.234 4.574 4.340 -0.000 0.000 0.228 11 L C 1.765 178.635 176.870 -0.000 0.000 1.123 11 L CA 0.308 55.148 54.840 -0.000 0.000 0.890 11 L CB 0.334 42.393 42.059 -0.000 0.000 1.103 11 L HN -0.034 8.196 8.230 -0.000 0.000 0.468 12 E N -0.385 119.815 120.200 -0.000 0.000 2.367 12 E HA 0.028 4.378 4.350 -0.000 0.000 0.204 12 E C 1.499 178.099 176.600 -0.000 0.000 0.840 12 E CA 0.034 56.434 56.400 -0.000 0.000 1.051 12 E CB 0.577 30.277 29.700 -0.000 0.000 1.051 12 E HN 0.159 8.519 8.360 -0.000 0.000 0.509 13 S N 1.516 117.216 115.700 -0.000 0.000 2.727 13 S HA -0.044 4.426 4.470 -0.000 0.000 0.226 13 S C 0.367 174.967 174.600 -0.000 0.000 0.963 13 S CA 0.834 59.034 58.200 -0.000 0.000 0.950 13 S CB -0.694 62.506 63.200 -0.000 0.000 0.779 13 S HN 0.618 8.928 8.310 -0.000 0.000 0.532 14 T N 0.000 114.554 114.554 -0.000 0.000 3.816 14 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 14 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 14 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 14 T HN 0.000 8.240 8.240 -0.000 0.000 0.658