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_F 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 2.037 122.237 120.200 -0.000 0.000 2.152 2 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 2 E C 1.665 178.265 176.600 -0.000 0.000 0.983 2 E CA 0.445 56.845 56.400 -0.000 0.000 0.818 2 E CB 0.092 29.792 29.700 -0.000 0.000 0.758 2 E HN 0.507 8.867 8.360 -0.000 0.000 0.467 3 L N 1.334 122.557 121.223 -0.000 0.000 2.072 3 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 3 L C 1.985 178.855 176.870 -0.000 0.000 1.079 3 L CA 1.696 56.535 54.840 -0.000 0.000 0.752 3 L CB -0.228 41.831 42.059 -0.000 0.000 0.906 3 L HN 0.003 8.233 8.230 -0.000 0.000 0.436 4 E N -0.779 119.421 120.200 -0.000 0.000 2.110 4 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 4 E C 2.312 178.912 176.600 -0.000 0.000 0.988 4 E CA 1.125 57.526 56.400 -0.000 0.000 0.804 4 E CB -0.018 29.682 29.700 -0.000 0.000 0.745 4 E HN 0.425 8.785 8.360 -0.000 0.000 0.458 5 R N -0.148 120.352 120.500 -0.000 0.000 2.115 5 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 5 R C 2.250 178.550 176.300 -0.000 0.000 1.100 5 R CA 0.879 56.979 56.100 -0.000 0.000 0.980 5 R CB -0.077 30.223 30.300 -0.000 0.000 0.875 5 R HN 0.079 8.349 8.270 -0.000 0.000 0.445 6 A N 1.008 123.828 122.820 -0.000 0.000 1.898 6 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 6 A C 2.063 179.647 177.584 -0.000 0.000 1.181 6 A CA 1.122 53.159 52.037 -0.000 0.000 0.620 6 A CB -0.381 18.619 19.000 -0.000 0.000 0.819 6 A HN 0.178 8.328 8.150 -0.000 0.000 0.442 7 I N -1.237 119.333 120.570 -0.000 0.000 2.315 7 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 7 I C 2.675 178.792 176.117 -0.000 0.000 1.117 7 I CA 1.555 62.855 61.300 -0.000 0.000 1.404 7 I CB -0.247 37.753 38.000 -0.000 0.000 1.071 7 I HN 0.321 8.531 8.210 -0.000 0.000 0.419 8 R N 1.046 121.546 120.500 -0.000 0.000 2.091 8 R HA -0.250 4.090 4.340 -0.000 0.000 0.238 8 R C 2.221 178.521 176.300 -0.000 0.000 1.136 8 R CA 1.772 57.872 56.100 -0.000 0.000 0.959 8 R CB -0.135 30.166 30.300 -0.000 0.000 0.856 8 R HN 0.207 8.477 8.270 -0.000 0.000 0.437 9 E N 0.200 120.400 120.200 -0.000 0.000 2.072 9 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 9 E C 1.720 178.320 176.600 -0.000 0.000 0.985 9 E CA 1.214 57.614 56.400 -0.000 0.000 0.801 9 E CB -0.366 29.334 29.700 -0.000 0.000 0.750 9 E HN 0.309 8.669 8.360 -0.000 0.000 0.452 10 L N 0.271 121.494 121.223 -0.000 0.000 2.046 10 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 10 L C 2.191 179.061 176.870 -0.000 0.000 1.077 10 L CA 2.277 57.117 54.840 -0.000 0.000 0.747 10 L CB -1.044 41.015 42.059 -0.000 0.000 0.896 10 L HN 0.185 8.415 8.230 -0.000 0.000 0.432 11 A N -0.533 122.287 122.820 -0.000 0.000 1.930 11 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 11 A C 2.447 180.031 177.584 -0.000 0.000 1.175 11 A CA 1.642 53.678 52.037 -0.000 0.000 0.627 11 A CB -1.112 17.888 19.000 -0.000 0.000 0.815 11 A HN 0.569 8.719 8.150 -0.000 0.000 0.443 12 A N -0.567 122.253 122.820 -0.000 0.000 1.902 12 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 12 A C 2.198 179.782 177.584 -0.000 0.000 1.181 12 A CA 1.941 53.978 52.037 -0.000 0.000 0.623 12 A CB -0.378 18.622 19.000 -0.000 0.000 0.818 12 A HN 0.390 8.540 8.150 -0.000 0.000 0.443 13 R N -0.191 120.309 120.500 -0.000 0.000 2.075 13 R HA 0.095 4.435 4.340 -0.000 0.000 0.232 13 R C 1.883 178.183 176.300 -0.000 0.000 1.126 13 R CA 1.278 57.378 56.100 -0.000 0.000 0.963 13 R CB -0.604 29.696 30.300 -0.000 0.000 0.858 13 R HN 0.629 8.899 8.270 -0.000 0.000 0.435 14 I N 0.263 120.833 120.570 -0.000 0.000 2.179 14 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 14 I C 0.910 177.027 176.117 -0.000 0.000 1.088 14 I CA 1.157 62.457 61.300 -0.000 0.000 1.357 14 I CB -0.187 37.813 38.000 -0.000 0.000 1.051 14 I HN 0.101 8.311 8.210 -0.000 0.000 0.409 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