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_B 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 1.224 121.424 120.200 -0.000 0.000 2.031 3 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 3 E C 1.912 178.512 176.600 -0.000 0.000 0.994 3 E CA 0.858 57.258 56.400 -0.000 0.000 0.800 3 E CB 0.016 29.716 29.700 -0.000 0.000 0.752 3 E HN 0.228 8.588 8.360 -0.000 0.000 0.447 4 L N 0.600 121.823 121.223 -0.000 0.000 2.046 4 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 4 L C 2.750 179.620 176.870 -0.000 0.000 1.077 4 L CA 1.490 56.330 54.840 -0.000 0.000 0.747 4 L CB -0.485 41.574 42.059 -0.000 0.000 0.896 4 L HN 0.290 8.520 8.230 -0.000 0.000 0.432 5 E N -0.072 120.128 120.200 -0.000 0.000 2.110 5 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 5 E C 2.469 179.069 176.600 -0.000 0.000 0.988 5 E CA 1.064 57.464 56.400 -0.000 0.000 0.804 5 E CB 0.145 29.845 29.700 -0.000 0.000 0.745 5 E HN 0.146 8.506 8.360 -0.000 0.000 0.458 6 R N 0.397 120.897 120.500 -0.000 0.000 2.096 6 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 6 R C 2.195 178.495 176.300 -0.000 0.000 1.127 6 R CA 1.859 57.959 56.100 -0.000 0.000 0.968 6 R CB -0.676 29.624 30.300 -0.000 0.000 0.861 6 R HN 0.331 8.601 8.270 -0.000 0.000 0.440 7 R N -0.365 120.135 120.500 -0.000 0.000 2.092 7 R HA 0.149 4.489 4.340 -0.000 0.000 0.231 7 R C 2.529 178.829 176.300 -0.000 0.000 1.119 7 R CA 1.877 57.977 56.100 -0.000 0.000 0.970 7 R CB -0.429 29.871 30.300 -0.000 0.000 0.864 7 R HN 0.358 8.628 8.270 -0.000 0.000 0.440 8 I N 0.410 120.980 120.570 -0.000 0.000 2.226 8 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 8 I C 2.551 178.668 176.117 -0.000 0.000 1.100 8 I CA 1.253 62.553 61.300 -0.000 0.000 1.374 8 I CB -0.234 37.766 38.000 -0.000 0.000 1.057 8 I HN 0.126 8.336 8.210 -0.000 0.000 0.413 9 R N 0.422 120.922 120.500 -0.000 0.000 2.103 9 R HA -0.255 4.085 4.340 -0.000 0.000 0.242 9 R C 2.266 178.566 176.300 -0.000 0.000 1.142 9 R CA 1.983 58.083 56.100 -0.000 0.000 0.960 9 R CB -0.313 29.987 30.300 -0.000 0.000 0.858 9 R HN 0.301 8.571 8.270 -0.000 0.000 0.439 10 E N 0.927 121.127 120.200 -0.000 0.000 2.072 10 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 10 E C 1.949 178.549 176.600 -0.000 0.000 0.985 10 E CA 1.152 57.552 56.400 -0.000 0.000 0.801 10 E CB -0.266 29.434 29.700 -0.000 0.000 0.750 10 E HN 0.260 8.620 8.360 -0.000 0.000 0.452 11 L N 0.369 121.592 121.223 -0.000 0.000 2.046 11 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 11 L C 2.482 179.352 176.870 -0.000 0.000 1.077 11 L CA 1.759 56.599 54.840 -0.000 0.000 0.747 11 L CB -0.426 41.633 42.059 -0.000 0.000 0.896 11 L HN 0.212 8.442 8.230 -0.000 0.000 0.432 12 E N 0.008 120.208 120.200 -0.000 0.000 2.106 12 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 12 E C 2.323 178.923 176.600 -0.000 0.000 0.984 12 E CA 1.040 57.440 56.400 -0.000 0.000 0.806 12 E CB -0.194 29.506 29.700 -0.000 0.000 0.750 12 E HN 0.501 8.861 8.360 -0.000 0.000 0.458 13 A N 1.427 124.247 122.820 -0.000 0.000 1.940 13 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 13 A C 2.056 179.640 177.584 -0.000 0.000 1.176 13 A CA 1.494 53.531 52.037 -0.000 0.000 0.631 13 A CB -0.324 18.676 19.000 -0.000 0.000 0.814 13 A HN 0.083 8.233 8.150 -0.000 0.000 0.446 14 R N -0.975 119.525 120.500 -0.000 0.000 2.066 14 R HA 0.184 4.524 4.340 -0.000 0.000 0.224 14 R C 1.973 178.273 176.300 -0.000 0.000 1.122 14 R CA 1.396 57.496 56.100 -0.000 0.000 0.974 14 R CB -0.297 30.003 30.300 -0.000 0.000 0.871 14 R HN 0.531 8.801 8.270 -0.000 0.000 0.435 15 I N 0.354 120.924 120.570 -0.000 0.000 2.400 15 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 15 I C 0.859 176.976 176.117 -0.000 0.000 1.109 15 I CA 0.910 62.210 61.300 -0.000 0.000 1.425 15 I CB 0.091 38.091 38.000 -0.000 0.000 1.094 15 I HN 0.023 8.233 8.210 -0.000 0.000 0.425 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