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 3abd_1_Y DATA FIRST_RESID 1874 DATA SEQUENCE TANILKPLMS PPSREEIMAT LL 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 1874 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1874 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1874 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1874 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 1875 A N 0.772 123.592 122.820 -0.000 0.000 2.348 1875 A HA 0.352 4.672 4.320 -0.000 0.000 0.224 1875 A C 0.981 178.565 177.584 -0.000 0.000 1.227 1875 A CA 0.957 52.994 52.037 -0.000 0.000 0.885 1875 A CB -0.538 18.462 19.000 -0.000 0.000 0.933 1875 A HN 0.679 8.829 8.150 -0.000 0.000 0.506 1876 N N -1.155 117.545 118.700 -0.000 0.000 2.129 1876 N HA 0.232 4.972 4.740 -0.000 0.000 0.222 1876 N C -0.221 175.289 175.510 -0.000 0.000 1.303 1876 N CA -0.156 52.894 53.050 -0.000 0.000 0.897 1876 N CB 0.136 38.623 38.487 -0.000 0.000 1.093 1876 N HN 0.307 8.687 8.380 -0.000 0.000 0.501 1877 I N 1.725 122.295 120.570 -0.000 0.000 2.315 1877 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 1877 I C -0.987 175.130 176.117 -0.000 0.000 1.006 1877 I CA -0.818 60.482 61.300 -0.000 0.000 1.265 1877 I CB 0.778 38.778 38.000 -0.000 0.000 1.387 1877 I HN -0.142 8.068 8.210 -0.000 0.000 0.475 1878 L N 7.263 128.486 121.223 -0.000 0.000 2.342 1878 L HA 0.631 4.971 4.340 -0.000 0.000 0.271 1878 L C -0.383 176.487 176.870 -0.000 0.000 1.008 1878 L CA -0.746 54.094 54.840 -0.000 0.000 0.818 1878 L CB 1.579 43.638 42.059 -0.000 0.000 1.296 1878 L HN 0.563 8.793 8.230 -0.000 0.000 0.427 1879 K N 0.006 120.406 120.400 -0.000 0.000 2.536 1879 K HA 0.864 5.184 4.320 -0.000 0.000 0.269 1879 K C -2.919 173.681 176.600 -0.000 0.000 0.965 1879 K CA -1.550 54.737 56.287 -0.000 0.000 0.860 1879 K CB -0.040 32.460 32.500 -0.000 0.000 1.423 1879 K HN 0.212 8.462 8.250 -0.000 0.000 0.438 1880 P HA 0.070 4.490 4.420 -0.000 0.000 0.268 1880 P C -0.012 177.288 177.300 -0.000 0.000 1.205 1880 P CA -0.636 62.464 63.100 -0.000 0.000 0.771 1880 P CB 0.513 32.213 31.700 -0.000 0.000 0.858 1881 L N 2.294 123.517 121.223 -0.000 0.000 2.131 1881 L HA 0.034 4.374 4.340 -0.000 0.000 0.206 1881 L C 0.888 177.758 176.870 -0.000 0.000 1.087 1881 L CA 1.478 56.318 54.840 -0.000 0.000 0.767 1881 L CB -0.427 41.632 42.059 -0.000 0.000 0.917 1881 L HN 0.294 8.524 8.230 -0.000 0.000 0.441 1882 M N -0.139 119.461 119.600 -0.000 0.000 2.241 1882 M HA 0.212 4.692 4.480 -0.000 0.000 0.335 1882 M C 0.467 176.767 176.300 -0.000 0.000 1.122 1882 M CA 0.164 55.464 55.300 -0.000 0.000 1.164 1882 M CB 0.389 32.989 32.600 -0.000 0.000 1.459 1882 M HN -0.014 8.276 8.290 -0.000 0.000 0.461 1883 S N 2.024 117.724 115.700 -0.000 0.000 2.616 1883 S HA 0.609 5.079 4.470 -0.000 0.000 0.277 1883 S C -1.893 172.707 174.600 -0.000 0.000 1.234 1883 S CA -0.958 57.242 58.200 -0.000 0.000 1.028 1883 S CB 0.751 63.951 63.200 -0.000 0.000 0.988 1883 S HN 0.503 8.813 8.310 -0.000 0.000 0.522 1884 P HA 0.279 4.699 4.420 -0.000 0.000 0.272 1884 P C -2.652 174.648 177.300 -0.000 0.000 1.240 1884 P CA -1.136 61.964 63.100 -0.000 0.000 0.791 1884 P CB -0.917 30.783 31.700 -0.000 0.000 0.978 1885 P HA 0.011 4.431 4.420 -0.000 0.000 0.266 1885 P C 0.051 177.351 177.300 -0.000 0.000 1.195 1885 P CA 0.062 63.162 63.100 -0.000 0.000 0.768 1885 P CB 0.157 31.857 31.700 -0.000 0.000 0.838 1886 S N 1.810 117.510 115.700 -0.000 0.000 2.576 1886 S HA 0.140 4.610 4.470 -0.000 0.000 0.276 1886 S C 1.392 175.992 174.600 -0.000 0.000 1.339 1886 S CA -0.667 57.533 58.200 -0.000 0.000 1.039 1886 S CB 1.099 64.299 63.200 -0.000 0.000 0.902 1886 S HN 0.546 8.856 8.310 -0.000 0.000 0.516 1887 R N 1.039 121.539 120.500 -0.000 0.000 2.133 1887 R HA -0.213 4.127 4.340 -0.000 0.000 0.247 1887 R C 1.413 177.713 176.300 -0.000 0.000 1.151 1887 R CA 2.222 58.322 56.100 -0.000 0.000 0.971 1887 R CB -0.372 29.928 30.300 -0.000 0.000 0.866 1887 R HN 0.843 9.113 8.270 -0.000 0.000 0.447 1888 E N 0.189 120.389 120.200 -0.000 0.000 2.107 1888 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 1888 E C 1.772 178.372 176.600 -0.000 0.000 0.982 1888 E CA 1.291 57.691 56.400 -0.000 0.000 0.809 1888 E CB 0.010 29.710 29.700 -0.000 0.000 0.756 1888 E HN 0.456 8.816 8.360 -0.000 0.000 0.459 1889 E N 0.302 120.502 120.200 -0.000 0.000 2.171 1889 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 1889 E C 1.921 178.521 176.600 -0.000 0.000 0.997 1889 E CA 0.934 57.334 56.400 -0.000 0.000 0.810 1889 E CB -0.109 29.591 29.700 -0.000 0.000 0.738 1889 E HN 0.327 8.687 8.360 -0.000 0.000 0.467 1890 I N 0.152 120.722 120.570 -0.000 0.000 2.339 1890 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 1890 I C 2.364 178.481 176.117 -0.000 0.000 1.096 1890 I CA 0.494 61.794 61.300 -0.000 0.000 1.408 1890 I CB -0.187 37.813 38.000 -0.000 0.000 1.092 1890 I HN 0.159 8.369 8.210 -0.000 0.000 0.423 1891 M N 0.880 120.480 119.600 -0.000 0.000 2.149 1891 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 1891 M C 2.605 178.905 176.300 -0.000 0.000 1.064 1891 M CA 1.934 57.234 55.300 -0.000 0.000 1.102 1891 M CB -1.304 31.296 32.600 -0.000 0.000 1.369 1891 M HN 0.289 8.579 8.290 -0.000 0.000 0.408 1892 A N 0.052 122.872 122.820 -0.000 0.000 1.940 1892 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 1892 A C 2.153 179.737 177.584 -0.000 0.000 1.176 1892 A CA 2.508 54.545 52.037 -0.000 0.000 0.631 1892 A CB -1.177 17.823 19.000 -0.000 0.000 0.814 1892 A HN 0.636 8.786 8.150 -0.000 0.000 0.446 1893 T N -3.497 111.057 114.554 -0.000 0.000 3.100 1893 T HA 0.333 4.683 4.350 -0.000 0.000 0.253 1893 T C 0.417 175.117 174.700 -0.000 0.000 1.118 1893 T CA 0.010 62.110 62.100 -0.000 0.000 1.058 1893 T CB -0.264 68.604 68.868 -0.000 0.000 0.953 1893 T HN 0.073 8.313 8.240 -0.000 0.000 0.515 1894 L N 1.215 122.438 121.223 -0.000 0.000 2.357 1894 L HA 0.673 5.013 4.340 -0.000 0.000 0.273 1894 L C -0.440 176.430 176.870 -0.000 0.000 1.080 1894 L CA -0.907 53.933 54.840 -0.000 0.000 0.803 1894 L CB 1.165 43.224 42.059 -0.000 0.000 1.174 1894 L HN 0.261 8.491 8.230 -0.000 0.000 0.443 1895 L N 0.000 121.223 121.223 -0.000 0.000 2.949 1895 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1895 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1895 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 1895 L HN 0.000 8.230 8.230 -0.000 0.000 0.502