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_A 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 1.095 121.295 120.200 -0.000 0.000 2.150 2 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 2 E C 2.111 178.711 176.600 -0.000 0.000 0.985 2 E CA 0.563 56.963 56.400 -0.000 0.000 0.814 2 E CB 0.065 29.765 29.700 -0.000 0.000 0.752 2 E HN 0.342 8.702 8.360 -0.000 0.000 0.466 3 L N 1.344 122.567 121.223 -0.000 0.000 2.131 3 L HA -0.057 4.283 4.340 -0.000 0.000 0.206 3 L C 1.838 178.708 176.870 -0.000 0.000 1.087 3 L CA 1.641 56.481 54.840 -0.000 0.000 0.767 3 L CB -0.242 41.817 42.059 -0.000 0.000 0.917 3 L HN -0.036 8.194 8.230 -0.000 0.000 0.441 4 E N -0.577 119.623 120.200 -0.000 0.000 2.072 4 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 4 E C 2.268 178.868 176.600 -0.000 0.000 0.985 4 E CA 1.095 57.495 56.400 -0.000 0.000 0.801 4 E CB -0.161 29.539 29.700 -0.000 0.000 0.750 4 E HN 0.408 8.768 8.360 -0.000 0.000 0.452 5 R N 0.668 121.168 120.500 -0.000 0.000 2.083 5 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 5 R C 2.260 178.560 176.300 -0.000 0.000 1.137 5 R CA 1.470 57.570 56.100 -0.000 0.000 0.951 5 R CB -0.231 30.069 30.300 -0.000 0.000 0.851 5 R HN 0.152 8.422 8.270 -0.000 0.000 0.434 6 A N 0.955 123.775 122.820 -0.000 0.000 1.902 6 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 6 A C 2.176 179.760 177.584 -0.000 0.000 1.181 6 A CA 1.439 53.476 52.037 -0.000 0.000 0.623 6 A CB -0.503 18.497 19.000 -0.000 0.000 0.818 6 A HN 0.381 8.531 8.150 -0.000 0.000 0.443 7 I N -1.255 119.315 120.570 -0.000 0.000 2.286 7 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 7 I C 2.717 178.834 176.117 -0.000 0.000 1.115 7 I CA 1.559 62.859 61.300 -0.000 0.000 1.392 7 I CB -0.300 37.700 38.000 -0.000 0.000 1.065 7 I HN 0.342 8.552 8.210 -0.000 0.000 0.418 8 R N 1.101 121.601 120.500 -0.000 0.000 2.081 8 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 8 R C 2.154 178.454 176.300 -0.000 0.000 1.131 8 R CA 1.639 57.739 56.100 -0.000 0.000 0.960 8 R CB -0.054 30.246 30.300 -0.000 0.000 0.856 8 R HN 0.385 8.655 8.270 -0.000 0.000 0.436 9 E N 0.115 120.315 120.200 -0.000 0.000 2.110 9 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 9 E C 2.008 178.608 176.600 -0.000 0.000 0.988 9 E CA 1.178 57.578 56.400 -0.000 0.000 0.804 9 E CB -0.028 29.672 29.700 -0.000 0.000 0.745 9 E HN 0.371 8.731 8.360 -0.000 0.000 0.458 10 L N 0.426 121.649 121.223 -0.000 0.000 2.109 10 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 10 L C 2.591 179.461 176.870 -0.000 0.000 1.086 10 L CA 0.746 55.586 54.840 -0.000 0.000 0.760 10 L CB -0.452 41.607 42.059 -0.000 0.000 0.910 10 L HN 0.139 8.369 8.230 -0.000 0.000 0.437 11 A N 0.340 123.160 122.820 -0.000 0.000 1.902 11 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 11 A C 2.516 180.100 177.584 -0.000 0.000 1.181 11 A CA 1.725 53.762 52.037 -0.000 0.000 0.623 11 A CB -0.633 18.367 19.000 -0.000 0.000 0.818 11 A HN 0.392 8.542 8.150 -0.000 0.000 0.443 12 A N -0.770 122.050 122.820 -0.000 0.000 2.019 12 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 12 A C 2.165 179.749 177.584 -0.000 0.000 1.164 12 A CA 1.252 53.289 52.037 -0.000 0.000 0.644 12 A CB -0.364 18.636 19.000 -0.000 0.000 0.805 12 A HN 0.400 8.550 8.150 -0.000 0.000 0.449 13 R N -0.581 119.919 120.500 -0.000 0.000 2.153 13 R HA 0.118 4.458 4.340 -0.000 0.000 0.218 13 R C 1.827 178.127 176.300 -0.000 0.000 1.072 13 R CA 0.919 57.019 56.100 -0.000 0.000 0.990 13 R CB -0.552 29.748 30.300 -0.000 0.000 0.889 13 R HN 0.628 8.898 8.270 -0.000 0.000 0.452 14 I N 0.735 121.305 120.570 -0.000 0.000 2.333 14 I HA -0.148 4.022 4.170 -0.000 0.000 0.246 14 I C 1.616 177.733 176.117 -0.000 0.000 1.106 14 I CA 0.583 61.883 61.300 -0.000 0.000 1.411 14 I CB -0.136 37.864 38.000 -0.000 0.000 1.082 14 I HN 0.058 8.268 8.210 -0.000 0.000 0.420 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