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_B 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 -0.347 119.853 120.200 -0.000 0.000 2.051 2 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 2 E C 1.891 178.491 176.600 -0.000 0.000 0.991 2 E CA 0.995 57.395 56.400 -0.000 0.000 0.799 2 E CB -0.203 29.497 29.700 -0.000 0.000 0.748 2 E HN 0.362 8.722 8.360 -0.000 0.000 0.449 3 L N 1.738 122.961 121.223 -0.000 0.000 2.017 3 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 3 L C 2.019 178.889 176.870 -0.000 0.000 1.073 3 L CA 1.842 56.682 54.840 -0.000 0.000 0.745 3 L CB -0.461 41.599 42.059 -0.000 0.000 0.894 3 L HN 0.033 8.263 8.230 -0.000 0.000 0.432 4 E N -0.765 119.435 120.200 -0.000 0.000 2.160 4 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 4 E C 2.253 178.853 176.600 -0.000 0.000 0.991 4 E CA 1.298 57.698 56.400 -0.000 0.000 0.810 4 E CB -0.049 29.651 29.700 -0.000 0.000 0.742 4 E HN 0.498 8.858 8.360 -0.000 0.000 0.466 5 R N 0.090 120.590 120.500 -0.000 0.000 2.093 5 R HA 0.014 4.354 4.340 -0.000 0.000 0.224 5 R C 2.344 178.644 176.300 -0.000 0.000 1.101 5 R CA 0.890 56.990 56.100 -0.000 0.000 0.979 5 R CB -0.153 30.147 30.300 -0.000 0.000 0.877 5 R HN 0.069 8.339 8.270 -0.000 0.000 0.441 6 A N 1.376 124.196 122.820 -0.000 0.000 1.902 6 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 6 A C 2.132 179.716 177.584 -0.000 0.000 1.181 6 A CA 1.265 53.301 52.037 -0.000 0.000 0.623 6 A CB -0.504 18.496 19.000 -0.000 0.000 0.818 6 A HN 0.175 8.325 8.150 -0.000 0.000 0.443 7 I N -1.120 119.450 120.570 -0.000 0.000 2.226 7 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 7 I C 2.711 178.828 176.117 -0.000 0.000 1.100 7 I CA 1.601 62.901 61.300 -0.000 0.000 1.374 7 I CB -0.324 37.676 38.000 -0.000 0.000 1.057 7 I HN 0.381 8.591 8.210 -0.000 0.000 0.413 8 R N 0.987 121.487 120.500 -0.000 0.000 2.083 8 R HA -0.260 4.080 4.340 -0.000 0.000 0.237 8 R C 2.274 178.574 176.300 -0.000 0.000 1.137 8 R CA 2.035 58.135 56.100 -0.000 0.000 0.951 8 R CB -0.146 30.154 30.300 -0.000 0.000 0.851 8 R HN 0.200 8.470 8.270 -0.000 0.000 0.434 9 E N 0.659 120.859 120.200 -0.000 0.000 2.051 9 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 9 E C 1.836 178.436 176.600 -0.000 0.000 0.991 9 E CA 1.282 57.682 56.400 -0.000 0.000 0.799 9 E CB -0.393 29.307 29.700 -0.000 0.000 0.748 9 E HN 0.308 8.668 8.360 -0.000 0.000 0.449 10 L N 0.383 121.606 121.223 -0.000 0.000 2.017 10 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 10 L C 2.245 179.115 176.870 -0.000 0.000 1.073 10 L CA 2.462 57.302 54.840 -0.000 0.000 0.745 10 L CB -1.186 40.873 42.059 -0.000 0.000 0.894 10 L HN 0.185 8.415 8.230 -0.000 0.000 0.432 11 A N -0.486 122.334 122.820 -0.000 0.000 1.933 11 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 11 A C 2.460 180.044 177.584 -0.000 0.000 1.175 11 A CA 1.919 53.956 52.037 -0.000 0.000 0.628 11 A CB -1.210 17.790 19.000 -0.000 0.000 0.814 11 A HN 0.616 8.766 8.150 -0.000 0.000 0.444 12 A N -0.519 122.301 122.820 -0.000 0.000 1.883 12 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 12 A C 2.205 179.789 177.584 -0.000 0.000 1.186 12 A CA 2.037 54.074 52.037 -0.000 0.000 0.624 12 A CB -0.408 18.592 19.000 -0.000 0.000 0.822 12 A HN 0.396 8.546 8.150 -0.000 0.000 0.444 13 R N -0.242 120.258 120.500 -0.000 0.000 2.092 13 R HA 0.078 4.418 4.340 -0.000 0.000 0.231 13 R C 1.912 178.212 176.300 -0.000 0.000 1.119 13 R CA 1.238 57.338 56.100 -0.000 0.000 0.970 13 R CB -0.679 29.621 30.300 -0.000 0.000 0.864 13 R HN 0.655 8.925 8.270 -0.000 0.000 0.440 14 I N 0.375 120.945 120.570 -0.000 0.000 2.127 14 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 14 I C 0.974 177.091 176.117 -0.000 0.000 1.075 14 I CA 1.293 62.593 61.300 -0.000 0.000 1.334 14 I CB -0.248 37.752 38.000 -0.000 0.000 1.040 14 I HN 0.110 8.320 8.210 -0.000 0.000 0.405 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