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_X DATA FIRST_RESID 1874 DATA SEQUENCE TANILKPLMS PPSREEIMAT 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 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 1.890 124.710 122.820 -0.000 0.000 2.125 1875 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 1875 A C 1.189 178.773 177.584 -0.000 0.000 1.156 1875 A CA 1.530 53.567 52.037 -0.000 0.000 0.671 1875 A CB -0.383 18.617 19.000 -0.000 0.000 0.794 1875 A HN 0.661 8.811 8.150 -0.000 0.000 0.459 1876 N N -0.590 118.110 118.700 -0.000 0.000 2.351 1876 N HA 0.309 5.049 4.740 -0.000 0.000 0.254 1876 N C -0.871 174.639 175.510 -0.000 0.000 1.241 1876 N CA 0.015 53.065 53.050 -0.000 0.000 0.883 1876 N CB 0.492 38.979 38.487 -0.000 0.000 1.202 1876 N HN 0.405 8.785 8.380 -0.000 0.000 0.512 1877 I N 1.349 121.919 120.570 -0.000 0.000 2.355 1877 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 1877 I C -0.431 175.686 176.117 -0.000 0.000 0.999 1877 I CA -0.596 60.704 61.300 -0.000 0.000 1.163 1877 I CB 1.246 39.246 38.000 -0.000 0.000 1.316 1877 I HN -0.270 7.940 8.210 -0.000 0.000 0.454 1878 L N 7.329 128.552 121.223 -0.000 0.000 2.334 1878 L HA 0.612 4.952 4.340 -0.000 0.000 0.273 1878 L C -0.208 176.662 176.870 -0.000 0.000 1.013 1878 L CA -0.668 54.172 54.840 -0.000 0.000 0.816 1878 L CB 1.733 43.792 42.059 -0.000 0.000 1.278 1878 L HN 0.595 8.825 8.230 -0.000 0.000 0.431 1879 K N 1.263 121.663 120.400 -0.000 0.000 2.443 1879 K HA 0.746 5.066 4.320 -0.000 0.000 0.251 1879 K C -2.811 173.789 176.600 -0.000 0.000 0.972 1879 K CA -1.799 54.488 56.287 -0.000 0.000 0.833 1879 K CB 1.278 33.778 32.500 -0.000 0.000 1.317 1879 K HN 0.178 8.428 8.250 -0.000 0.000 0.441 1880 P HA 0.004 4.424 4.420 -0.000 0.000 0.265 1880 P C 0.271 177.571 177.300 -0.000 0.000 1.193 1880 P CA -0.516 62.584 63.100 -0.000 0.000 0.765 1880 P CB 0.524 32.224 31.700 -0.000 0.000 0.823 1881 L N 2.643 123.866 121.223 -0.000 0.000 2.072 1881 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 1881 L C 0.887 177.757 176.870 -0.000 0.000 1.079 1881 L CA 1.488 56.328 54.840 -0.000 0.000 0.752 1881 L CB -0.361 41.698 42.059 -0.000 0.000 0.906 1881 L HN 0.305 8.535 8.230 -0.000 0.000 0.436 1882 M N 0.234 119.834 119.600 -0.000 0.000 2.233 1882 M HA 0.180 4.660 4.480 -0.000 0.000 0.350 1882 M C 0.486 176.786 176.300 -0.000 0.000 1.176 1882 M CA 0.281 55.581 55.300 -0.000 0.000 1.150 1882 M CB 0.305 32.905 32.600 -0.000 0.000 1.530 1882 M HN 0.034 8.324 8.290 -0.000 0.000 0.459 1883 S N 2.857 118.557 115.700 -0.000 0.000 2.632 1883 S HA 0.573 5.043 4.470 -0.000 0.000 0.271 1883 S C -1.839 172.761 174.600 -0.000 0.000 1.260 1883 S CA -0.944 57.256 58.200 -0.000 0.000 1.010 1883 S CB 0.446 63.646 63.200 -0.000 0.000 0.965 1883 S HN 0.511 8.821 8.310 -0.000 0.000 0.534 1884 P HA 0.283 4.703 4.420 -0.000 0.000 0.272 1884 P C -2.694 174.606 177.300 -0.000 0.000 1.240 1884 P CA -1.193 61.907 63.100 -0.000 0.000 0.791 1884 P CB -0.927 30.773 31.700 -0.000 0.000 0.978 1885 P HA 0.006 4.426 4.420 -0.000 0.000 0.266 1885 P C 0.134 177.434 177.300 -0.000 0.000 1.195 1885 P CA 0.092 63.192 63.100 -0.000 0.000 0.768 1885 P CB 0.083 31.783 31.700 -0.000 0.000 0.838 1886 S N 2.139 117.839 115.700 -0.000 0.000 2.579 1886 S HA 0.091 4.561 4.470 -0.000 0.000 0.275 1886 S C 1.383 175.983 174.600 -0.000 0.000 1.345 1886 S CA -0.586 57.614 58.200 -0.000 0.000 1.031 1886 S CB 0.941 64.141 63.200 -0.000 0.000 0.892 1886 S HN 0.535 8.845 8.310 -0.000 0.000 0.529 1887 R N 0.942 121.442 120.500 -0.000 0.000 2.105 1887 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 1887 R C 1.574 177.874 176.300 -0.000 0.000 1.135 1887 R CA 2.001 58.101 56.100 -0.000 0.000 0.967 1887 R CB -0.372 29.928 30.300 -0.000 0.000 0.861 1887 R HN 0.839 9.109 8.270 -0.000 0.000 0.442 1888 E N 0.374 120.574 120.200 -0.000 0.000 2.072 1888 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 1888 E C 1.831 178.431 176.600 -0.000 0.000 0.985 1888 E CA 1.585 57.984 56.400 -0.000 0.000 0.801 1888 E CB -0.029 29.671 29.700 -0.000 0.000 0.750 1888 E HN 0.455 8.815 8.360 -0.000 0.000 0.452 1889 E N 0.237 120.437 120.200 -0.000 0.000 2.085 1889 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 1889 E C 1.967 178.567 176.600 -0.000 0.000 0.994 1889 E CA 0.934 57.334 56.400 -0.000 0.000 0.801 1889 E CB -0.081 29.619 29.700 -0.000 0.000 0.743 1889 E HN 0.227 8.587 8.360 -0.000 0.000 0.453 1890 I N 0.644 121.214 120.570 -0.000 0.000 2.179 1890 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 1890 I C 2.336 178.453 176.117 -0.000 0.000 1.088 1890 I CA 1.139 62.439 61.300 -0.000 0.000 1.357 1890 I CB -0.777 37.223 38.000 -0.000 0.000 1.051 1890 I HN 0.242 8.452 8.210 -0.000 0.000 0.409 1891 M N 0.794 120.394 119.600 -0.000 0.000 2.202 1891 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 1891 M C 2.520 178.820 176.300 -0.000 0.000 1.063 1891 M CA 1.653 56.953 55.300 -0.000 0.000 1.097 1891 M CB -1.369 31.231 32.600 -0.000 0.000 1.382 1891 M HN 0.266 8.556 8.290 -0.000 0.000 0.413 1892 A N 0.251 123.071 122.820 -0.000 0.000 2.024 1892 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 1892 A C 2.216 179.800 177.584 -0.000 0.000 1.164 1892 A CA 2.323 54.360 52.037 -0.000 0.000 0.643 1892 A CB -1.044 17.956 19.000 -0.000 0.000 0.806 1892 A HN 0.633 8.783 8.150 -0.000 0.000 0.451 1893 T N -3.785 110.769 114.554 -0.000 0.000 3.081 1893 T HA 0.367 4.717 4.350 -0.000 0.000 0.255 1893 T C 0.578 175.278 174.700 -0.000 0.000 1.113 1893 T CA 0.009 62.109 62.100 -0.000 0.000 1.082 1893 T CB -0.205 68.663 68.868 -0.000 0.000 0.939 1893 T HN 0.031 8.271 8.240 -0.000 0.000 0.506 1894 L N 0.000 121.223 121.223 -0.000 0.000 2.949 1894 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1894 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1894 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 1894 L HN 0.000 8.230 8.230 -0.000 0.000 0.502