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 1l4x_1_D DATA FIRST_RESID 1 DATA SEQUENCE DELERAIREL AARIK 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 E N 0.578 120.778 120.200 -0.000 0.000 2.038 2 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 2 E C 1.924 178.524 176.600 -0.000 0.000 1.000 2 E CA 0.888 57.288 56.400 -0.000 0.000 0.803 2 E CB 0.040 29.740 29.700 -0.000 0.000 0.750 2 E HN 0.315 8.675 8.360 -0.000 0.000 0.448 3 L N 1.768 122.991 121.223 -0.000 0.000 2.027 3 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 3 L C 2.345 179.215 176.870 -0.000 0.000 1.074 3 L CA 2.093 56.933 54.840 -0.000 0.000 0.745 3 L CB -0.779 41.280 42.059 -0.000 0.000 0.898 3 L HN 0.137 8.367 8.230 -0.000 0.000 0.433 4 E N -0.525 119.675 120.200 -0.000 0.000 2.070 4 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 4 E C 2.309 178.909 176.600 -0.000 0.000 1.004 4 E CA 1.610 58.010 56.400 -0.000 0.000 0.805 4 E CB -0.123 29.577 29.700 -0.000 0.000 0.744 4 E HN 0.505 8.865 8.360 -0.000 0.000 0.451 5 R N -0.124 120.376 120.500 -0.000 0.000 2.075 5 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 5 R C 2.494 178.794 176.300 -0.000 0.000 1.126 5 R CA 0.965 57.065 56.100 -0.000 0.000 0.963 5 R CB -0.301 29.999 30.300 -0.000 0.000 0.858 5 R HN 0.217 8.487 8.270 -0.000 0.000 0.435 6 A N 1.365 124.185 122.820 -0.000 0.000 1.908 6 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 6 A C 2.140 179.724 177.584 -0.000 0.000 1.181 6 A CA 1.324 53.361 52.037 -0.000 0.000 0.627 6 A CB -0.501 18.499 19.000 -0.000 0.000 0.818 6 A HN 0.182 8.332 8.150 -0.000 0.000 0.445 7 I N -0.897 119.673 120.570 -0.000 0.000 2.179 7 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 7 I C 2.701 178.818 176.117 -0.000 0.000 1.088 7 I CA 1.041 62.341 61.300 -0.000 0.000 1.357 7 I CB -0.314 37.686 38.000 -0.000 0.000 1.051 7 I HN 0.239 8.449 8.210 -0.000 0.000 0.409 8 R N 0.897 121.397 120.500 -0.000 0.000 2.091 8 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 8 R C 2.052 178.352 176.300 -0.000 0.000 1.136 8 R CA 1.575 57.675 56.100 -0.000 0.000 0.959 8 R CB -0.743 29.557 30.300 -0.000 0.000 0.856 8 R HN 0.509 8.779 8.270 -0.000 0.000 0.437 9 E N 0.527 120.727 120.200 -0.000 0.000 2.106 9 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 9 E C 1.915 178.515 176.600 -0.000 0.000 0.984 9 E CA 0.599 56.999 56.400 -0.000 0.000 0.806 9 E CB -0.124 29.576 29.700 -0.000 0.000 0.750 9 E HN 0.028 8.388 8.360 -0.000 0.000 0.458 10 L N 0.819 122.042 121.223 -0.000 0.000 2.056 10 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 10 L C 2.130 179.000 176.870 -0.000 0.000 1.078 10 L CA 1.972 56.812 54.840 -0.000 0.000 0.749 10 L CB -0.688 41.371 42.059 -0.000 0.000 0.901 10 L HN 0.049 8.279 8.230 -0.000 0.000 0.433 11 A N -0.380 122.440 122.820 -0.000 0.000 1.902 11 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 11 A C 2.463 180.047 177.584 -0.000 0.000 1.181 11 A CA 1.820 53.857 52.037 -0.000 0.000 0.623 11 A CB -1.216 17.784 19.000 -0.000 0.000 0.818 11 A HN 0.573 8.723 8.150 -0.000 0.000 0.443 12 A N -0.231 122.589 122.820 -0.000 0.000 1.940 12 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 12 A C 2.251 179.835 177.584 -0.000 0.000 1.176 12 A CA 1.906 53.943 52.037 -0.000 0.000 0.631 12 A CB -0.471 18.529 19.000 -0.000 0.000 0.814 12 A HN 0.598 8.748 8.150 -0.000 0.000 0.446 13 R N -0.659 119.841 120.500 -0.000 0.000 2.090 13 R HA -0.033 4.307 4.340 -0.000 0.000 0.228 13 R C 1.727 178.027 176.300 -0.000 0.000 1.110 13 R CA 1.228 57.328 56.100 -0.000 0.000 0.973 13 R CB -0.233 30.067 30.300 -0.000 0.000 0.869 13 R HN 0.386 8.656 8.270 -0.000 0.000 0.440 14 I N 2.111 122.681 120.570 -0.000 0.000 2.286 14 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 14 I C 1.161 177.278 176.117 -0.000 0.000 1.115 14 I CA 1.379 62.679 61.300 -0.000 0.000 1.392 14 I CB -0.944 37.056 38.000 -0.000 0.000 1.065 14 I HN 0.295 8.505 8.210 -0.000 0.000 0.418 15 K N 0.000 120.400 120.400 -0.000 0.000 0.000 15 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 15 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 15 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 15 K HN 0.000 8.250 8.250 -0.000 0.000 0.000