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_D 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 0.991 121.190 120.200 -0.000 0.000 2.051 3 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 3 E C 2.009 178.609 176.600 -0.000 0.000 0.991 3 E CA 1.180 57.580 56.400 -0.000 0.000 0.799 3 E CB -0.063 29.637 29.700 -0.000 0.000 0.748 3 E HN 0.465 8.825 8.360 -0.000 0.000 0.449 4 L N 0.640 121.863 121.223 -0.000 0.000 2.046 4 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 4 L C 2.736 179.606 176.870 -0.000 0.000 1.077 4 L CA 1.608 56.448 54.840 -0.000 0.000 0.747 4 L CB -0.549 41.510 42.059 -0.000 0.000 0.896 4 L HN 0.244 8.474 8.230 -0.000 0.000 0.432 5 E N 0.941 121.141 120.200 -0.000 0.000 2.051 5 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 5 E C 2.380 178.980 176.600 -0.000 0.000 0.991 5 E CA 2.098 58.498 56.400 -0.000 0.000 0.799 5 E CB -0.067 29.633 29.700 -0.000 0.000 0.748 5 E HN 0.270 8.630 8.360 -0.000 0.000 0.449 6 R N 0.984 121.484 120.500 -0.000 0.000 2.096 6 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 6 R C 2.422 178.722 176.300 -0.000 0.000 1.127 6 R CA 1.871 57.971 56.100 -0.000 0.000 0.968 6 R CB -1.214 29.086 30.300 -0.000 0.000 0.861 6 R HN 0.295 8.565 8.270 -0.000 0.000 0.440 7 R N -0.329 120.171 120.500 -0.000 0.000 2.090 7 R HA 0.164 4.504 4.340 -0.000 0.000 0.228 7 R C 2.402 178.702 176.300 -0.000 0.000 1.110 7 R CA 1.395 57.495 56.100 -0.000 0.000 0.973 7 R CB -0.371 29.929 30.300 -0.000 0.000 0.869 7 R HN 0.452 8.722 8.270 -0.000 0.000 0.440 8 I N 0.484 121.054 120.570 -0.000 0.000 2.179 8 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 8 I C 2.358 178.475 176.117 -0.000 0.000 1.088 8 I CA 1.424 62.724 61.300 -0.000 0.000 1.357 8 I CB -0.209 37.791 38.000 -0.000 0.000 1.051 8 I HN 0.107 8.317 8.210 -0.000 0.000 0.409 9 R N 0.395 120.895 120.500 -0.000 0.000 2.105 9 R HA -0.236 4.104 4.340 -0.000 0.000 0.239 9 R C 2.237 178.537 176.300 -0.000 0.000 1.135 9 R CA 1.766 57.866 56.100 -0.000 0.000 0.967 9 R CB -0.336 29.964 30.300 -0.000 0.000 0.861 9 R HN 0.435 8.705 8.270 -0.000 0.000 0.442 10 E N 0.989 121.189 120.200 -0.000 0.000 2.077 10 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 10 E C 1.914 178.514 176.600 -0.000 0.000 0.989 10 E CA 0.964 57.364 56.400 -0.000 0.000 0.800 10 E CB -0.041 29.659 29.700 -0.000 0.000 0.746 10 E HN 0.248 8.608 8.360 -0.000 0.000 0.452 11 L N 0.653 121.876 121.223 -0.000 0.000 2.046 11 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 11 L C 2.488 179.358 176.870 -0.000 0.000 1.077 11 L CA 1.609 56.449 54.840 -0.000 0.000 0.747 11 L CB -0.328 41.731 42.059 -0.000 0.000 0.896 11 L HN 0.209 8.439 8.230 -0.000 0.000 0.432 12 E N -0.133 120.067 120.200 -0.000 0.000 2.110 12 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 12 E C 2.295 178.895 176.600 -0.000 0.000 0.988 12 E CA 1.090 57.490 56.400 -0.000 0.000 0.804 12 E CB -0.195 29.505 29.700 -0.000 0.000 0.745 12 E HN 0.510 8.870 8.360 -0.000 0.000 0.458 13 A N 1.444 124.264 122.820 -0.000 0.000 1.940 13 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 13 A C 2.104 179.688 177.584 -0.000 0.000 1.176 13 A CA 1.831 53.868 52.037 -0.000 0.000 0.631 13 A CB -0.432 18.569 19.000 -0.000 0.000 0.814 13 A HN 0.099 8.249 8.150 -0.000 0.000 0.446 14 R N 0.293 120.793 120.500 -0.000 0.000 2.090 14 R HA 0.031 4.371 4.340 -0.000 0.000 0.228 14 R C 1.556 177.857 176.300 -0.000 0.000 1.110 14 R CA 1.760 57.860 56.100 -0.000 0.000 0.973 14 R CB -0.373 29.927 30.300 -0.000 0.000 0.869 14 R HN 0.650 8.920 8.270 -0.000 0.000 0.440 15 I N -2.278 118.292 120.570 -0.000 0.000 4.025 15 I HA 0.300 4.470 4.170 -0.000 0.000 0.336 15 I C -0.254 175.863 176.117 -0.000 0.000 1.390 15 I CA -0.621 60.679 61.300 -0.000 0.000 1.099 15 I CB 0.315 38.315 38.000 -0.000 0.000 1.049 15 I HN -0.124 8.086 8.210 -0.000 0.000 0.394 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