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_L 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 1.025 121.225 120.200 -0.000 0.000 2.047 3 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 3 E C 2.117 178.717 176.600 -0.000 0.000 0.987 3 E CA 1.069 57.469 56.400 -0.000 0.000 0.799 3 E CB -0.060 29.640 29.700 -0.000 0.000 0.752 3 E HN 0.486 8.846 8.360 -0.000 0.000 0.449 4 L N 0.536 121.759 121.223 -0.000 0.000 2.093 4 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 4 L C 2.704 179.574 176.870 -0.000 0.000 1.085 4 L CA 1.282 56.122 54.840 -0.000 0.000 0.755 4 L CB -0.430 41.629 42.059 -0.000 0.000 0.904 4 L HN 0.254 8.484 8.230 -0.000 0.000 0.435 5 E N -0.120 120.080 120.200 -0.000 0.000 2.106 5 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 5 E C 2.487 179.087 176.600 -0.000 0.000 0.984 5 E CA 0.821 57.221 56.400 -0.000 0.000 0.806 5 E CB 0.190 29.890 29.700 -0.000 0.000 0.750 5 E HN 0.130 8.490 8.360 -0.000 0.000 0.458 6 R N 0.425 120.925 120.500 -0.000 0.000 2.081 6 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 6 R C 2.208 178.508 176.300 -0.000 0.000 1.131 6 R CA 1.929 58.029 56.100 -0.000 0.000 0.960 6 R CB -0.662 29.638 30.300 -0.000 0.000 0.856 6 R HN 0.304 8.574 8.270 -0.000 0.000 0.436 7 R N -0.348 120.152 120.500 -0.000 0.000 2.092 7 R HA 0.097 4.437 4.340 -0.000 0.000 0.231 7 R C 2.530 178.830 176.300 -0.000 0.000 1.119 7 R CA 1.968 58.068 56.100 -0.000 0.000 0.970 7 R CB -0.472 29.828 30.300 -0.000 0.000 0.864 7 R HN 0.366 8.636 8.270 -0.000 0.000 0.440 8 I N 0.397 120.967 120.570 -0.000 0.000 2.226 8 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 8 I C 2.474 178.591 176.117 -0.000 0.000 1.100 8 I CA 1.293 62.593 61.300 -0.000 0.000 1.374 8 I CB -0.205 37.795 38.000 -0.000 0.000 1.057 8 I HN 0.123 8.333 8.210 -0.000 0.000 0.413 9 R N 0.376 120.876 120.500 -0.000 0.000 2.096 9 R HA -0.236 4.104 4.340 -0.000 0.000 0.235 9 R C 2.233 178.533 176.300 -0.000 0.000 1.127 9 R CA 1.746 57.846 56.100 -0.000 0.000 0.968 9 R CB -0.300 30.000 30.300 -0.000 0.000 0.861 9 R HN 0.314 8.584 8.270 -0.000 0.000 0.440 10 E N 1.110 121.310 120.200 -0.000 0.000 2.077 10 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 10 E C 1.881 178.481 176.600 -0.000 0.000 0.989 10 E CA 1.136 57.536 56.400 -0.000 0.000 0.800 10 E CB -0.219 29.481 29.700 -0.000 0.000 0.746 10 E HN 0.247 8.607 8.360 -0.000 0.000 0.452 11 L N 0.332 121.555 121.223 -0.000 0.000 2.046 11 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 11 L C 2.513 179.383 176.870 -0.000 0.000 1.077 11 L CA 1.723 56.563 54.840 -0.000 0.000 0.747 11 L CB -0.429 41.630 42.059 -0.000 0.000 0.896 11 L HN 0.206 8.436 8.230 -0.000 0.000 0.432 12 E N 0.067 120.267 120.200 -0.000 0.000 2.077 12 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 12 E C 2.332 178.932 176.600 -0.000 0.000 0.989 12 E CA 1.073 57.473 56.400 -0.000 0.000 0.800 12 E CB -0.198 29.502 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 1.433 124.253 122.820 -0.000 0.000 1.908 13 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 13 A C 2.063 179.647 177.584 -0.000 0.000 1.181 13 A CA 1.584 53.621 52.037 -0.000 0.000 0.627 13 A CB -0.383 18.617 19.000 -0.000 0.000 0.818 13 A HN 0.091 8.241 8.150 -0.000 0.000 0.445 14 R N -1.044 119.456 120.500 -0.000 0.000 2.062 14 R HA 0.136 4.476 4.340 -0.000 0.000 0.226 14 R C 1.919 178.219 176.300 -0.000 0.000 1.125 14 R CA 1.508 57.608 56.100 -0.000 0.000 0.966 14 R CB -0.280 30.020 30.300 -0.000 0.000 0.861 14 R HN 0.556 8.826 8.270 -0.000 0.000 0.433 15 I N 0.025 120.595 120.570 -0.000 0.000 2.731 15 I HA -0.059 4.111 4.170 -0.000 0.000 0.260 15 I C 0.758 176.875 176.117 -0.000 0.000 1.138 15 I CA 0.725 62.025 61.300 -0.000 0.000 1.461 15 I CB 0.202 38.202 38.000 -0.000 0.000 1.128 15 I HN -0.001 8.209 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