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_H 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 1.786 121.986 120.200 -0.000 0.000 2.028 3 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 3 E C 2.136 178.736 176.600 -0.000 0.000 0.988 3 E CA 0.767 57.167 56.400 -0.000 0.000 0.799 3 E CB -0.263 29.438 29.700 -0.000 0.000 0.755 3 E HN 0.196 8.556 8.360 -0.000 0.000 0.447 4 L N 1.033 122.256 121.223 -0.000 0.000 2.093 4 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 4 L C 2.839 179.709 176.870 -0.000 0.000 1.085 4 L CA 1.554 56.394 54.840 -0.000 0.000 0.755 4 L CB -0.526 41.533 42.059 -0.000 0.000 0.904 4 L HN 0.272 8.502 8.230 -0.000 0.000 0.435 5 E N 0.826 121.026 120.200 -0.000 0.000 2.077 5 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 5 E C 2.536 179.136 176.600 -0.000 0.000 0.989 5 E CA 1.731 58.131 56.400 -0.000 0.000 0.800 5 E CB 0.114 29.814 29.700 -0.000 0.000 0.746 5 E HN 0.398 8.758 8.360 -0.000 0.000 0.452 6 R N 1.163 121.663 120.500 -0.000 0.000 2.081 6 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 6 R C 2.201 178.501 176.300 -0.000 0.000 1.131 6 R CA 1.849 57.949 56.100 -0.000 0.000 0.960 6 R CB -1.217 29.083 30.300 -0.000 0.000 0.856 6 R HN 0.220 8.490 8.270 -0.000 0.000 0.436 7 R N -0.325 120.175 120.500 -0.000 0.000 2.092 7 R HA 0.129 4.469 4.340 -0.000 0.000 0.231 7 R C 2.422 178.722 176.300 -0.000 0.000 1.119 7 R CA 1.505 57.605 56.100 -0.000 0.000 0.970 7 R CB -0.428 29.872 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 0.415 120.985 120.570 -0.000 0.000 2.226 8 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 8 I C 2.302 178.419 176.117 -0.000 0.000 1.100 8 I CA 1.370 62.670 61.300 -0.000 0.000 1.374 8 I CB -0.137 37.863 38.000 -0.000 0.000 1.057 8 I HN 0.095 8.305 8.210 -0.000 0.000 0.413 9 R N 0.452 120.952 120.500 -0.000 0.000 2.096 9 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 9 R C 2.135 178.435 176.300 -0.000 0.000 1.127 9 R CA 1.264 57.364 56.100 -0.000 0.000 0.968 9 R CB -0.222 30.078 30.300 -0.000 0.000 0.861 9 R HN 0.451 8.721 8.270 -0.000 0.000 0.440 10 E N 0.521 120.721 120.200 -0.000 0.000 2.072 10 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 10 E C 2.003 178.603 176.600 -0.000 0.000 0.985 10 E CA 0.952 57.352 56.400 -0.000 0.000 0.801 10 E CB -0.035 29.665 29.700 -0.000 0.000 0.750 10 E HN 0.295 8.655 8.360 -0.000 0.000 0.452 11 L N 0.886 122.109 121.223 -0.000 0.000 2.017 11 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 11 L C 2.332 179.202 176.870 -0.000 0.000 1.073 11 L CA 1.263 56.103 54.840 -0.000 0.000 0.745 11 L CB -0.381 41.678 42.059 -0.000 0.000 0.894 11 L HN 0.102 8.332 8.230 -0.000 0.000 0.432 12 E N 0.231 120.431 120.200 -0.000 0.000 2.085 12 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 12 E C 2.290 178.890 176.600 -0.000 0.000 0.994 12 E CA 1.200 57.600 56.400 -0.000 0.000 0.801 12 E CB -0.187 29.513 29.700 -0.000 0.000 0.743 12 E HN 0.505 8.865 8.360 -0.000 0.000 0.453 13 A N 1.070 123.890 122.820 -0.000 0.000 1.969 13 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 13 A C 2.017 179.601 177.584 -0.000 0.000 1.169 13 A CA 1.101 53.138 52.037 -0.000 0.000 0.635 13 A CB -0.248 18.752 19.000 -0.000 0.000 0.810 13 A HN 0.043 8.193 8.150 -0.000 0.000 0.445 14 R N -0.732 119.768 120.500 -0.000 0.000 2.236 14 R HA 0.077 4.417 4.340 -0.000 0.000 0.208 14 R C 1.530 177.830 176.300 -0.000 0.000 1.036 14 R CA 0.649 56.749 56.100 -0.000 0.000 1.001 14 R CB -0.077 30.224 30.300 -0.000 0.000 0.896 14 R HN 0.427 8.697 8.270 -0.000 0.000 0.464 15 I N 0.726 121.296 120.570 -0.000 0.000 2.400 15 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 15 I C 0.853 176.970 176.117 -0.000 0.000 1.109 15 I CA 1.061 62.361 61.300 -0.000 0.000 1.425 15 I CB -0.481 37.519 38.000 -0.000 0.000 1.094 15 I HN 0.055 8.265 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