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 2ff6_1_H DATA FIRST_RESID 153 DATA SEQUENCE ETNEKNPLPD K 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 153 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 153 E C 0.000 176.600 176.600 -0.000 0.000 1.382 153 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 153 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 154 T N 3.548 118.102 114.554 -0.000 0.000 2.814 154 T HA 0.288 4.638 4.350 -0.000 0.000 0.297 154 T C 0.260 174.960 174.700 -0.000 0.000 0.956 154 T CA -0.555 61.545 62.100 -0.000 0.000 1.123 154 T CB 0.060 68.928 68.868 -0.000 0.000 0.902 154 T HN 0.350 8.590 8.240 -0.000 0.000 0.528 155 N N 3.174 121.874 118.700 -0.000 0.000 2.589 155 N HA 0.109 4.849 4.740 -0.000 0.000 0.232 155 N C -0.530 174.980 175.510 -0.000 0.000 1.015 155 N CA -0.563 52.487 53.050 -0.000 0.000 0.931 155 N CB 1.205 39.691 38.487 -0.000 0.000 1.150 155 N HN 0.616 8.996 8.380 -0.000 0.000 0.512 156 E N 2.701 122.901 120.200 -0.000 0.000 2.029 156 E HA 0.020 4.370 4.350 -0.000 0.000 0.276 156 E C -0.468 176.132 176.600 -0.000 0.000 1.163 156 E CA -0.475 55.925 56.400 -0.000 0.000 0.909 156 E CB 0.401 30.101 29.700 -0.000 0.000 1.046 156 E HN 0.264 8.624 8.360 -0.000 0.000 0.406 157 K N 4.113 124.513 120.400 -0.000 0.000 2.307 157 K HA 0.124 4.444 4.320 -0.000 0.000 0.240 157 K C -0.486 176.114 176.600 -0.000 0.000 1.214 157 K CA -0.280 56.007 56.287 -0.000 0.000 1.149 157 K CB -0.215 32.285 32.500 -0.000 0.000 1.668 157 K HN 0.296 8.546 8.250 -0.000 0.000 0.314 158 N N 2.826 121.526 118.700 -0.000 0.000 2.725 158 N HA 0.188 4.928 4.740 -0.000 0.000 0.248 158 N C -2.639 172.871 175.510 -0.000 0.000 1.402 158 N CA -1.179 51.871 53.050 -0.000 0.000 0.766 158 N CB 0.913 39.400 38.487 -0.000 0.000 1.223 158 N HN 0.184 8.564 8.380 -0.000 0.000 0.515 159 P HA 0.385 4.805 4.420 -0.000 0.000 0.286 159 P C -0.247 177.053 177.300 -0.000 0.000 1.261 159 P CA -0.473 62.627 63.100 -0.000 0.000 0.821 159 P CB 1.441 33.141 31.700 -0.000 0.000 1.013 160 L N 3.552 124.775 121.223 -0.000 0.000 2.397 160 L HA 0.316 4.656 4.340 -0.000 0.000 0.271 160 L C -1.397 175.473 176.870 -0.000 0.000 1.148 160 L CA -1.773 53.067 54.840 -0.000 0.000 0.825 160 L CB -0.072 41.987 42.059 -0.000 0.000 1.117 160 L HN 0.376 8.606 8.230 -0.000 0.000 0.456 161 P HA 0.137 4.557 4.420 -0.000 0.000 0.271 161 P C -1.285 176.015 177.300 -0.000 0.000 1.216 161 P CA -0.495 62.605 63.100 -0.000 0.000 0.776 161 P CB 0.681 32.381 31.700 -0.000 0.000 0.881 162 D N 0.682 121.082 120.400 -0.000 0.000 2.506 162 D HA 0.219 4.859 4.640 -0.000 0.000 0.272 162 D C 0.500 176.800 176.300 -0.000 0.000 1.214 162 D CA -0.795 53.205 54.000 -0.000 0.000 1.067 162 D CB 0.491 41.291 40.800 -0.000 0.000 1.117 162 D HN 0.288 8.658 8.370 -0.000 0.000 0.578 163 K N 0.000 120.400 120.400 -0.000 0.000 0.000 163 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 163 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 163 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 163 K HN 0.000 8.250 8.250 -0.000 0.000 0.000