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 3abe_1_Z DATA FIRST_RESID 1875 DATA SEQUENCE ANILKPLMSP PSREEIMATL L 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 1875 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1875 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1875 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1875 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 1876 N N 1.164 119.864 118.700 -0.000 0.000 2.376 1876 N HA 0.346 5.086 4.740 -0.000 0.000 0.249 1876 N C -0.584 174.926 175.510 -0.000 0.000 1.140 1876 N CA 0.298 53.348 53.050 -0.000 0.000 0.870 1876 N CB 0.743 39.230 38.487 -0.000 0.000 1.124 1876 N HN 0.540 8.920 8.380 -0.000 0.000 0.505 1877 I N 1.144 121.714 120.570 -0.000 0.000 2.476 1877 I HA 0.271 4.441 4.170 -0.000 0.000 0.281 1877 I C -1.161 174.956 176.117 -0.000 0.000 1.040 1877 I CA -0.797 60.503 61.300 -0.000 0.000 1.094 1877 I CB 1.477 39.477 38.000 -0.000 0.000 1.219 1877 I HN -0.202 8.008 8.210 -0.000 0.000 0.450 1878 L N 6.469 127.692 121.223 -0.000 0.000 2.331 1878 L HA 0.623 4.963 4.340 -0.000 0.000 0.275 1878 L C -0.114 176.756 176.870 -0.000 0.000 1.022 1878 L CA -0.542 54.298 54.840 -0.000 0.000 0.812 1878 L CB 1.360 43.419 42.059 -0.000 0.000 1.257 1878 L HN 0.526 8.756 8.230 -0.000 0.000 0.435 1879 K N 2.123 122.523 120.400 -0.000 0.000 2.502 1879 K HA 0.699 5.019 4.320 -0.000 0.000 0.257 1879 K C -2.756 173.844 176.600 -0.000 0.000 0.938 1879 K CA -1.469 54.818 56.287 -0.000 0.000 0.819 1879 K CB 2.072 34.572 32.500 -0.000 0.000 1.333 1879 K HN 0.378 8.628 8.250 -0.000 0.000 0.434 1880 P HA 0.085 4.505 4.420 -0.000 0.000 0.276 1880 P C 0.620 177.920 177.300 -0.000 0.000 1.230 1880 P CA -0.648 62.453 63.100 -0.000 0.000 0.776 1880 P CB 0.638 32.338 31.700 -0.000 0.000 0.888 1881 L N 2.503 123.726 121.223 -0.000 0.000 2.081 1881 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 1881 L C 0.927 177.797 176.870 -0.000 0.000 1.080 1881 L CA 1.777 56.617 54.840 -0.000 0.000 0.754 1881 L CB -0.625 41.434 42.059 -0.000 0.000 0.893 1881 L HN 0.412 8.642 8.230 -0.000 0.000 0.433 1882 M N -0.742 118.858 119.600 -0.000 0.000 2.249 1882 M HA 0.230 4.710 4.480 -0.000 0.000 0.351 1882 M C 0.330 176.630 176.300 -0.000 0.000 1.180 1882 M CA 0.202 55.502 55.300 -0.000 0.000 1.127 1882 M CB 1.345 33.945 32.600 -0.000 0.000 1.546 1882 M HN 0.008 8.298 8.290 -0.000 0.000 0.461 1883 S N 4.044 119.744 115.700 -0.000 0.000 2.610 1883 S HA 0.606 5.076 4.470 -0.000 0.000 0.273 1883 S C -2.217 172.383 174.600 -0.000 0.000 1.274 1883 S CA -1.049 57.151 58.200 -0.000 0.000 1.023 1883 S CB 0.305 63.505 63.200 -0.000 0.000 0.962 1883 S HN 0.559 8.869 8.310 -0.000 0.000 0.523 1884 P HA 0.350 4.770 4.420 -0.000 0.000 0.276 1884 P C -2.742 174.558 177.300 -0.000 0.000 1.244 1884 P CA -1.429 61.672 63.100 -0.000 0.000 0.801 1884 P CB -0.884 30.816 31.700 -0.000 0.000 1.006 1885 P HA -0.036 4.384 4.420 -0.000 0.000 0.261 1885 P C 0.398 177.698 177.300 -0.000 0.000 1.165 1885 P CA 0.378 63.478 63.100 -0.000 0.000 0.759 1885 P CB 0.003 31.703 31.700 -0.000 0.000 0.772 1886 S N 3.026 118.726 115.700 -0.000 0.000 2.608 1886 S HA 0.207 4.677 4.470 -0.000 0.000 0.261 1886 S C 1.371 175.971 174.600 -0.000 0.000 1.314 1886 S CA -0.580 57.620 58.200 -0.000 0.000 0.992 1886 S CB 1.061 64.261 63.200 -0.000 0.000 0.935 1886 S HN 0.350 8.660 8.310 -0.000 0.000 0.564 1887 R N 0.828 121.328 120.500 -0.000 0.000 2.073 1887 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 1887 R C 2.401 178.701 176.300 -0.000 0.000 1.134 1887 R CA 1.909 58.009 56.100 -0.000 0.000 0.952 1887 R CB -0.511 29.789 30.300 -0.000 0.000 0.850 1887 R HN 0.778 9.048 8.270 -0.000 0.000 0.433 1888 E N 0.905 121.105 120.200 -0.000 0.000 2.033 1888 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 1888 E C 1.936 178.536 176.600 -0.000 0.000 1.011 1888 E CA 1.436 57.836 56.400 -0.000 0.000 0.815 1888 E CB -0.122 29.578 29.700 -0.000 0.000 0.755 1888 E HN 0.373 8.733 8.360 -0.000 0.000 0.451 1889 E N 0.218 120.418 120.200 -0.000 0.000 2.208 1889 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 1889 E C 1.985 178.585 176.600 -0.000 0.000 1.014 1889 E CA 1.037 57.437 56.400 -0.000 0.000 0.819 1889 E CB -0.076 29.624 29.700 -0.000 0.000 0.735 1889 E HN 0.324 8.684 8.360 -0.000 0.000 0.469 1890 I N 0.118 120.688 120.570 -0.000 0.000 2.716 1890 I HA -0.148 4.022 4.170 -0.000 0.000 0.259 1890 I C 2.133 178.250 176.117 -0.000 0.000 1.172 1890 I CA 0.739 62.039 61.300 -0.000 0.000 1.478 1890 I CB -0.501 37.499 38.000 -0.000 0.000 1.104 1890 I HN 0.219 8.429 8.210 -0.000 0.000 0.439 1891 M N 0.785 120.385 119.600 -0.000 0.000 2.254 1891 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 1891 M C 2.542 178.842 176.300 -0.000 0.000 1.066 1891 M CA 1.269 56.569 55.300 -0.000 0.000 1.123 1891 M CB -0.846 31.754 32.600 -0.000 0.000 1.388 1891 M HN 0.183 8.473 8.290 -0.000 0.000 0.425 1892 A N 0.993 123.813 122.820 -0.000 0.000 2.024 1892 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 1892 A C 2.169 179.753 177.584 -0.000 0.000 1.164 1892 A CA 2.220 54.257 52.037 -0.000 0.000 0.643 1892 A CB -1.058 17.942 19.000 -0.000 0.000 0.806 1892 A HN 0.626 8.776 8.150 -0.000 0.000 0.451 1893 T N -3.405 111.149 114.554 -0.000 0.000 3.086 1893 T HA 0.519 4.869 4.350 -0.000 0.000 0.250 1893 T C 0.415 175.115 174.700 -0.000 0.000 1.074 1893 T CA -0.156 61.944 62.100 -0.000 0.000 0.988 1893 T CB -0.187 68.681 68.868 -0.000 0.000 0.988 1893 T HN 0.202 8.442 8.240 -0.000 0.000 0.530 1894 L N 0.931 122.154 121.223 -0.000 0.000 2.313 1894 L HA 0.687 5.027 4.340 -0.000 0.000 0.268 1894 L C -0.499 176.371 176.870 -0.000 0.000 1.010 1894 L CA -1.413 53.427 54.840 -0.000 0.000 0.814 1894 L CB 2.030 44.089 42.059 -0.000 0.000 1.304 1894 L HN 0.142 8.372 8.230 -0.000 0.000 0.441 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