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 1hqj_1_G DATA FIRST_RESID 2 DATA SEQUENCE DELERRIREL EARIK 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 2 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 3 E N 1.440 121.640 120.200 -0.000 0.000 2.072 3 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 3 E C 2.028 178.628 176.600 -0.000 0.000 0.985 3 E CA 0.944 57.344 56.400 -0.000 0.000 0.801 3 E CB -0.153 29.547 29.700 -0.000 0.000 0.750 3 E HN 0.165 8.525 8.360 -0.000 0.000 0.452 4 L N 1.347 122.570 121.223 -0.000 0.000 2.046 4 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 4 L C 2.482 179.352 176.870 -0.000 0.000 1.077 4 L CA 2.169 57.009 54.840 -0.000 0.000 0.747 4 L CB -0.346 41.713 42.059 -0.000 0.000 0.896 4 L HN 0.270 8.500 8.230 -0.000 0.000 0.432 5 E N -0.884 119.316 120.200 -0.000 0.000 2.150 5 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 5 E C 2.359 178.959 176.600 -0.000 0.000 0.985 5 E CA 1.274 57.674 56.400 -0.000 0.000 0.814 5 E CB 0.049 29.748 29.700 -0.000 0.000 0.752 5 E HN 0.521 8.881 8.360 -0.000 0.000 0.466 6 R N 1.070 121.570 120.500 -0.000 0.000 2.081 6 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 6 R C 2.103 178.403 176.300 -0.000 0.000 1.131 6 R CA 1.817 57.917 56.100 -0.000 0.000 0.960 6 R CB -1.131 29.169 30.300 -0.000 0.000 0.856 6 R HN 0.180 8.450 8.270 -0.000 0.000 0.436 7 R N -0.203 120.297 120.500 -0.000 0.000 2.092 7 R HA 0.143 4.483 4.340 -0.000 0.000 0.231 7 R C 2.418 178.718 176.300 -0.000 0.000 1.119 7 R CA 1.506 57.606 56.100 -0.000 0.000 0.970 7 R CB -0.399 29.901 30.300 -0.000 0.000 0.864 7 R HN 0.458 8.728 8.270 -0.000 0.000 0.440 8 I N 0.217 120.787 120.570 -0.000 0.000 2.226 8 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 8 I C 2.653 178.770 176.117 -0.000 0.000 1.100 8 I CA 1.181 62.481 61.300 -0.000 0.000 1.374 8 I CB -0.230 37.770 38.000 -0.000 0.000 1.057 8 I HN 0.116 8.326 8.210 -0.000 0.000 0.413 9 R N 0.840 121.340 120.500 -0.000 0.000 2.091 9 R HA -0.265 4.075 4.340 -0.000 0.000 0.238 9 R C 2.258 178.558 176.300 -0.000 0.000 1.136 9 R CA 1.985 58.085 56.100 -0.000 0.000 0.959 9 R CB -0.131 30.169 30.300 -0.000 0.000 0.856 9 R HN 0.232 8.502 8.270 -0.000 0.000 0.437 10 E N 0.472 120.672 120.200 -0.000 0.000 2.051 10 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 10 E C 1.859 178.459 176.600 -0.000 0.000 0.991 10 E CA 1.445 57.845 56.400 -0.000 0.000 0.799 10 E CB -0.272 29.428 29.700 -0.000 0.000 0.748 10 E HN 0.394 8.754 8.360 -0.000 0.000 0.449 11 L N 0.304 121.527 121.223 -0.000 0.000 2.046 11 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 11 L C 2.490 179.360 176.870 -0.000 0.000 1.077 11 L CA 1.686 56.526 54.840 -0.000 0.000 0.747 11 L CB -0.419 41.640 42.059 -0.000 0.000 0.896 11 L HN 0.210 8.440 8.230 -0.000 0.000 0.432 12 E N 0.075 120.275 120.200 -0.000 0.000 2.077 12 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 12 E C 2.326 178.926 176.600 -0.000 0.000 0.989 12 E CA 1.096 57.496 56.400 -0.000 0.000 0.800 12 E CB -0.209 29.491 29.700 -0.000 0.000 0.746 12 E HN 0.498 8.858 8.360 -0.000 0.000 0.452 13 A N 1.451 124.271 122.820 -0.000 0.000 1.940 13 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 13 A C 2.066 179.650 177.584 -0.000 0.000 1.176 13 A CA 1.529 53.566 52.037 -0.000 0.000 0.631 13 A CB -0.366 18.634 19.000 -0.000 0.000 0.814 13 A HN 0.085 8.235 8.150 -0.000 0.000 0.446 14 R N -1.070 119.430 120.500 -0.000 0.000 2.062 14 R HA 0.156 4.496 4.340 -0.000 0.000 0.226 14 R C 1.901 178.201 176.300 -0.000 0.000 1.125 14 R CA 1.479 57.579 56.100 -0.000 0.000 0.966 14 R CB -0.265 30.035 30.300 -0.000 0.000 0.861 14 R HN 0.545 8.815 8.270 -0.000 0.000 0.433 15 I N 0.089 120.659 120.570 -0.000 0.000 2.731 15 I HA -0.059 4.111 4.170 -0.000 0.000 0.260 15 I C 0.642 176.759 176.117 -0.000 0.000 1.138 15 I CA 0.711 62.011 61.300 -0.000 0.000 1.461 15 I CB 0.226 38.226 38.000 -0.000 0.000 1.128 15 I HN 0.001 8.211 8.210 -0.000 0.000 0.438 16 K N 0.000 120.400 120.400 -0.000 0.000 0.000 16 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 16 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 16 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 16 K HN 0.000 8.250 8.250 -0.000 0.000 0.000