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 2ez5_1_P DATA FIRST_RESID 227 DATA SEQUENCE TGLPSYDEAL H 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 227 T HA 0.000 4.352 4.350 0.003 0.000 0.228 227 T C 0.000 174.702 174.700 0.003 0.000 1.109 227 T CA 0.000 62.102 62.100 0.003 0.000 1.349 227 T CB 0.000 68.870 68.868 0.004 0.000 0.612 228 G N 2.088 110.889 108.800 0.003 0.000 2.475 228 G HA2 -0.177 3.785 3.960 0.003 0.000 0.223 228 G HA3 -0.177 3.784 3.960 0.002 0.000 0.223 228 G C -1.139 173.762 174.900 0.002 0.000 1.201 228 G CA -0.631 44.470 45.100 0.002 0.000 0.962 228 G HN -0.222 8.071 8.290 0.004 0.000 0.586 229 L N 0.543 121.766 121.223 -0.001 0.000 3.425 229 L HA -0.112 4.225 4.340 -0.005 0.000 0.686 229 L C -1.968 174.900 176.870 -0.003 0.000 1.147 229 L CA -0.589 54.250 54.840 -0.002 0.000 1.187 229 L CB 0.175 42.236 42.059 0.003 0.000 1.670 229 L HN 0.288 8.517 8.230 -0.002 0.000 0.874 230 P HA 0.106 4.520 4.420 -0.011 0.000 0.263 230 P C -0.385 176.903 177.300 -0.020 0.000 1.276 230 P CA -0.253 62.834 63.100 -0.021 0.000 0.986 230 P CB -0.005 31.671 31.700 -0.041 0.000 1.105 231 S N 5.553 121.256 115.700 0.006 0.000 2.549 231 S HA -0.283 4.213 4.470 0.044 0.000 0.278 231 S C -0.190 174.443 174.600 0.055 0.000 1.344 231 S CA 0.297 58.519 58.200 0.038 0.000 1.025 231 S CB 0.667 63.895 63.200 0.046 0.000 0.851 231 S HN -0.208 8.106 8.310 0.007 0.000 0.530 232 Y N 3.177 123.460 120.300 -0.028 0.000 2.816 232 Y HA -0.363 4.162 4.550 -0.042 0.000 0.373 232 Y C -0.804 175.073 175.900 -0.038 0.000 1.341 232 Y CA 2.000 60.080 58.100 -0.034 0.000 1.821 232 Y CB -1.310 37.135 38.460 -0.025 0.000 1.349 232 Y HN 0.361 8.762 8.280 0.202 0.000 0.479 233 D N 3.225 123.633 120.400 0.013 0.000 1.779 233 D HA -0.059 4.632 4.640 0.085 0.000 0.814 233 D C -0.123 176.125 176.300 -0.087 0.000 0.417 233 D CA 0.841 54.858 54.000 0.028 0.000 1.336 233 D CB 0.871 41.712 40.800 0.067 0.000 1.059 233 D HN 0.146 8.426 8.370 -0.149 0.000 0.370 234 E N -1.279 118.843 120.200 -0.129 0.000 2.206 234 E HA 0.093 4.343 4.350 -0.167 0.000 0.195 234 E C 0.435 176.811 176.600 -0.373 0.000 0.935 234 E CA 0.996 57.287 56.400 -0.183 0.000 0.875 234 E CB 1.353 31.006 29.700 -0.078 0.000 0.841 234 E HN -0.429 7.870 8.360 -0.102 0.000 0.477 235 A N 0.535 123.181 122.820 -0.290 0.000 3.077 235 A HA 0.018 4.160 4.320 -0.296 0.000 0.255 235 A C -0.744 176.620 177.584 -0.367 0.000 1.728 235 A CA 0.007 51.865 52.037 -0.297 0.000 1.383 235 A CB -1.528 17.359 19.000 -0.188 0.000 1.097 235 A HN -0.001 8.018 8.150 -0.217 0.000 0.634 236 L N -1.651 119.286 121.223 -0.477 0.000 3.320 236 L HA 0.209 4.382 4.340 -0.279 0.000 0.331 236 L C -0.722 176.011 176.870 -0.228 0.000 1.306 236 L CA 0.122 54.758 54.840 -0.339 0.000 0.892 236 L CB 0.779 42.651 42.059 -0.312 0.000 1.337 236 L HN -0.197 7.526 8.230 -0.737 0.065 0.604 237 H N 0.000 119.033 119.070 -0.061 0.000 0.000 237 H HA 0.000 4.537 4.556 -0.032 0.000 0.000 237 H CA 0.000 56.025 56.048 -0.039 0.000 0.000 237 H CB 0.000 29.743 29.762 -0.031 0.000 0.000 237 H HN 0.000 8.121 8.280 -0.266 0.000 0.000