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_K 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 0.780 120.980 120.200 -0.000 0.000 2.072 3 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 3 E C 2.077 178.677 176.600 -0.000 0.000 0.985 3 E CA 0.943 57.343 56.400 -0.000 0.000 0.801 3 E CB 0.014 29.714 29.700 -0.000 0.000 0.750 3 E HN 0.423 8.783 8.360 -0.000 0.000 0.452 4 L N 0.883 122.106 121.223 -0.000 0.000 2.056 4 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 4 L C 2.801 179.671 176.870 -0.000 0.000 1.078 4 L CA 1.129 55.969 54.840 -0.000 0.000 0.749 4 L CB -0.486 41.573 42.059 -0.000 0.000 0.901 4 L HN 0.221 8.451 8.230 -0.000 0.000 0.433 5 E N 0.681 120.881 120.200 -0.000 0.000 2.110 5 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 5 E C 2.486 179.086 176.600 -0.000 0.000 0.988 5 E CA 1.597 57.997 56.400 -0.000 0.000 0.804 5 E CB 0.183 29.883 29.700 -0.000 0.000 0.745 5 E HN 0.442 8.802 8.360 -0.000 0.000 0.458 6 R N 1.166 121.666 120.500 -0.000 0.000 2.092 6 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 6 R C 2.215 178.515 176.300 -0.000 0.000 1.119 6 R CA 1.611 57.711 56.100 -0.000 0.000 0.970 6 R CB -1.010 29.290 30.300 -0.000 0.000 0.864 6 R HN 0.152 8.422 8.270 -0.000 0.000 0.440 7 R N -0.193 120.307 120.500 -0.000 0.000 2.092 7 R HA 0.128 4.468 4.340 -0.000 0.000 0.231 7 R C 2.389 178.689 176.300 -0.000 0.000 1.119 7 R CA 1.497 57.597 56.100 -0.000 0.000 0.970 7 R CB -0.423 29.877 30.300 -0.000 0.000 0.864 7 R HN 0.456 8.726 8.270 -0.000 0.000 0.440 8 I N 0.470 121.040 120.570 -0.000 0.000 2.179 8 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 8 I C 2.419 178.536 176.117 -0.000 0.000 1.088 8 I CA 1.391 62.691 61.300 -0.000 0.000 1.357 8 I CB -0.253 37.747 38.000 -0.000 0.000 1.051 8 I HN 0.124 8.334 8.210 -0.000 0.000 0.409 9 R N 0.453 120.953 120.500 -0.000 0.000 2.091 9 R HA -0.235 4.105 4.340 -0.000 0.000 0.238 9 R C 2.233 178.533 176.300 -0.000 0.000 1.136 9 R CA 1.789 57.889 56.100 -0.000 0.000 0.959 9 R CB -0.365 29.935 30.300 -0.000 0.000 0.856 9 R HN 0.440 8.710 8.270 -0.000 0.000 0.437 10 E N 1.026 121.226 120.200 -0.000 0.000 2.051 10 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 10 E C 1.977 178.577 176.600 -0.000 0.000 0.991 10 E CA 0.986 57.386 56.400 -0.000 0.000 0.799 10 E CB -0.058 29.642 29.700 -0.000 0.000 0.748 10 E HN 0.237 8.597 8.360 -0.000 0.000 0.449 11 L N 0.600 121.823 121.223 -0.000 0.000 2.046 11 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 11 L C 2.476 179.346 176.870 -0.000 0.000 1.077 11 L CA 1.610 56.450 54.840 -0.000 0.000 0.747 11 L CB -0.344 41.715 42.059 -0.000 0.000 0.896 11 L HN 0.211 8.441 8.230 -0.000 0.000 0.432 12 E N -0.115 120.085 120.200 -0.000 0.000 2.110 12 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 12 E C 2.274 178.874 176.600 -0.000 0.000 0.988 12 E CA 1.090 57.490 56.400 -0.000 0.000 0.804 12 E CB -0.180 29.520 29.700 -0.000 0.000 0.745 12 E HN 0.516 8.876 8.360 -0.000 0.000 0.458 13 A N 1.426 124.246 122.820 -0.000 0.000 1.933 13 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 13 A C 2.111 179.695 177.584 -0.000 0.000 1.175 13 A CA 1.733 53.770 52.037 -0.000 0.000 0.628 13 A CB -0.377 18.623 19.000 -0.000 0.000 0.814 13 A HN 0.096 8.246 8.150 -0.000 0.000 0.444 14 R N 0.148 120.648 120.500 -0.000 0.000 2.153 14 R HA 0.034 4.374 4.340 -0.000 0.000 0.218 14 R C 1.282 177.582 176.300 -0.000 0.000 1.072 14 R CA 1.665 57.765 56.100 -0.000 0.000 0.990 14 R CB -0.376 29.924 30.300 -0.000 0.000 0.889 14 R HN 0.632 8.902 8.270 -0.000 0.000 0.452 15 I N -2.853 117.717 120.570 -0.000 0.000 4.081 15 I HA 0.433 4.603 4.170 -0.000 0.000 0.333 15 I C -0.281 175.836 176.117 -0.000 0.000 1.413 15 I CA -0.757 60.543 61.300 -0.000 0.000 1.110 15 I CB 0.436 38.436 38.000 -0.000 0.000 1.082 15 I HN -0.234 7.976 8.210 -0.000 0.000 0.402 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