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_I 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 1.259 121.459 120.200 -0.000 0.000 2.085 3 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 3 E C 2.237 178.837 176.600 -0.000 0.000 0.994 3 E CA 0.739 57.139 56.400 -0.000 0.000 0.801 3 E CB 0.034 29.733 29.700 -0.000 0.000 0.743 3 E HN 0.327 8.687 8.360 -0.000 0.000 0.453 4 L N 0.359 121.582 121.223 -0.000 0.000 2.017 4 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 4 L C 2.731 179.601 176.870 -0.000 0.000 1.073 4 L CA 1.977 56.817 54.840 -0.000 0.000 0.745 4 L CB -0.815 41.244 42.059 -0.000 0.000 0.894 4 L HN 0.234 8.464 8.230 -0.000 0.000 0.432 5 E N 0.725 120.925 120.200 -0.000 0.000 2.106 5 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 5 E C 2.361 178.961 176.600 -0.000 0.000 0.984 5 E CA 1.790 58.190 56.400 -0.000 0.000 0.806 5 E CB -0.040 29.660 29.700 -0.000 0.000 0.750 5 E HN 0.283 8.643 8.360 -0.000 0.000 0.458 6 R N 1.268 121.768 120.500 -0.000 0.000 2.091 6 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 6 R C 2.342 178.642 176.300 -0.000 0.000 1.136 6 R CA 1.962 58.062 56.100 -0.000 0.000 0.959 6 R CB -1.371 28.929 30.300 -0.000 0.000 0.856 6 R HN 0.324 8.594 8.270 -0.000 0.000 0.437 7 R N -0.454 120.046 120.500 -0.000 0.000 2.115 7 R HA 0.147 4.487 4.340 -0.000 0.000 0.226 7 R C 2.383 178.683 176.300 -0.000 0.000 1.100 7 R CA 1.416 57.516 56.100 -0.000 0.000 0.980 7 R CB -0.379 29.921 30.300 -0.000 0.000 0.875 7 R HN 0.449 8.719 8.270 -0.000 0.000 0.445 8 I N 0.446 121.016 120.570 -0.000 0.000 2.252 8 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 8 I C 2.297 178.414 176.117 -0.000 0.000 1.102 8 I CA 1.278 62.578 61.300 -0.000 0.000 1.385 8 I CB -0.102 37.898 38.000 -0.000 0.000 1.064 8 I HN 0.065 8.275 8.210 -0.000 0.000 0.414 9 R N 0.274 120.774 120.500 -0.000 0.000 2.105 9 R HA -0.225 4.115 4.340 -0.000 0.000 0.239 9 R C 2.222 178.522 176.300 -0.000 0.000 1.135 9 R CA 1.613 57.713 56.100 -0.000 0.000 0.967 9 R CB -0.345 29.954 30.300 -0.000 0.000 0.861 9 R HN 0.422 8.692 8.270 -0.000 0.000 0.442 10 E N 0.871 121.071 120.200 -0.000 0.000 2.072 10 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 10 E C 1.951 178.551 176.600 -0.000 0.000 0.985 10 E CA 0.794 57.194 56.400 -0.000 0.000 0.801 10 E CB 0.053 29.753 29.700 -0.000 0.000 0.750 10 E HN 0.268 8.628 8.360 -0.000 0.000 0.452 11 L N 0.693 121.916 121.223 -0.000 0.000 2.046 11 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 11 L C 2.400 179.270 176.870 -0.000 0.000 1.077 11 L CA 1.437 56.277 54.840 -0.000 0.000 0.747 11 L CB -0.276 41.783 42.059 -0.000 0.000 0.896 11 L HN 0.164 8.394 8.230 -0.000 0.000 0.432 12 E N -0.150 120.050 120.200 -0.000 0.000 2.077 12 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 12 E C 2.281 178.881 176.600 -0.000 0.000 0.989 12 E CA 1.175 57.575 56.400 -0.000 0.000 0.800 12 E CB -0.184 29.516 29.700 -0.000 0.000 0.746 12 E HN 0.511 8.871 8.360 -0.000 0.000 0.452 13 A N 1.203 124.023 122.820 -0.000 0.000 1.933 13 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 13 A C 2.100 179.684 177.584 -0.000 0.000 1.175 13 A CA 1.634 53.671 52.037 -0.000 0.000 0.628 13 A CB -0.347 18.653 19.000 -0.000 0.000 0.814 13 A HN 0.018 8.168 8.150 -0.000 0.000 0.444 14 R N 0.742 121.242 120.500 -0.000 0.000 2.092 14 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 14 R C 1.741 178.041 176.300 -0.000 0.000 1.119 14 R CA 1.893 57.993 56.100 -0.000 0.000 0.970 14 R CB -0.675 29.625 30.300 -0.000 0.000 0.864 14 R HN 0.698 8.968 8.270 -0.000 0.000 0.440 15 I N -2.409 118.161 120.570 -0.000 0.000 3.793 15 I HA 0.191 4.361 4.170 -0.000 0.000 0.315 15 I C 0.708 176.825 176.117 -0.000 0.000 1.275 15 I CA -0.080 61.220 61.300 -0.000 0.000 1.214 15 I CB -0.017 37.983 38.000 -0.000 0.000 1.018 15 I HN -0.084 8.126 8.210 -0.000 0.000 0.439 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