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_J 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 1.855 122.055 120.200 -0.000 0.000 2.110 3 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 3 E C 1.738 178.338 176.600 -0.000 0.000 0.988 3 E CA 1.268 57.668 56.400 -0.000 0.000 0.804 3 E CB -0.337 29.363 29.700 -0.000 0.000 0.745 3 E HN 0.297 8.657 8.360 -0.000 0.000 0.458 4 L N 0.407 121.630 121.223 -0.000 0.000 2.179 4 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 4 L C 2.803 179.673 176.870 -0.000 0.000 1.096 4 L CA 1.391 56.231 54.840 -0.000 0.000 0.779 4 L CB -0.497 41.562 42.059 -0.000 0.000 0.922 4 L HN 0.310 8.540 8.230 -0.000 0.000 0.443 5 E N 0.915 121.115 120.200 -0.000 0.000 2.077 5 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 5 E C 2.547 179.147 176.600 -0.000 0.000 0.989 5 E CA 1.782 58.182 56.400 -0.000 0.000 0.800 5 E CB 0.130 29.830 29.700 -0.000 0.000 0.746 5 E HN 0.395 8.755 8.360 -0.000 0.000 0.452 6 R N 1.100 121.600 120.500 -0.000 0.000 2.081 6 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 6 R C 2.174 178.474 176.300 -0.000 0.000 1.131 6 R CA 1.858 57.958 56.100 -0.000 0.000 0.960 6 R CB -1.200 29.100 30.300 -0.000 0.000 0.856 6 R HN 0.206 8.476 8.270 -0.000 0.000 0.436 7 R N -0.330 120.170 120.500 -0.000 0.000 2.092 7 R HA 0.126 4.466 4.340 -0.000 0.000 0.231 7 R C 2.433 178.733 176.300 -0.000 0.000 1.119 7 R CA 1.512 57.612 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 0.461 8.731 8.270 -0.000 0.000 0.440 8 I N 0.441 121.011 120.570 -0.000 0.000 2.226 8 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 8 I C 2.320 178.437 176.117 -0.000 0.000 1.100 8 I CA 1.391 62.691 61.300 -0.000 0.000 1.374 8 I CB -0.167 37.833 38.000 -0.000 0.000 1.057 8 I HN 0.103 8.313 8.210 -0.000 0.000 0.413 9 R N 0.519 121.019 120.500 -0.000 0.000 2.096 9 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 9 R C 2.155 178.455 176.300 -0.000 0.000 1.127 9 R CA 1.390 57.490 56.100 -0.000 0.000 0.968 9 R CB -0.268 30.032 30.300 -0.000 0.000 0.861 9 R HN 0.442 8.712 8.270 -0.000 0.000 0.440 10 E N 0.569 120.769 120.200 -0.000 0.000 2.077 10 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 10 E C 1.991 178.591 176.600 -0.000 0.000 0.989 10 E CA 1.033 57.433 56.400 -0.000 0.000 0.800 10 E CB -0.053 29.647 29.700 -0.000 0.000 0.746 10 E HN 0.269 8.629 8.360 -0.000 0.000 0.452 11 L N 0.842 122.065 121.223 -0.000 0.000 2.017 11 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 11 L C 2.327 179.197 176.870 -0.000 0.000 1.073 11 L CA 1.268 56.108 54.840 -0.000 0.000 0.745 11 L CB -0.375 41.684 42.059 -0.000 0.000 0.894 11 L HN 0.115 8.345 8.230 -0.000 0.000 0.432 12 E N 0.163 120.363 120.200 -0.000 0.000 2.118 12 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 12 E C 2.257 178.857 176.600 -0.000 0.000 0.992 12 E CA 1.263 57.663 56.400 -0.000 0.000 0.804 12 E CB -0.171 29.529 29.700 -0.000 0.000 0.741 12 E HN 0.521 8.881 8.360 -0.000 0.000 0.458 13 A N 1.137 123.957 122.820 -0.000 0.000 1.930 13 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 13 A C 2.012 179.596 177.584 -0.000 0.000 1.176 13 A CA 0.689 52.725 52.037 -0.000 0.000 0.632 13 A CB -0.121 18.879 19.000 -0.000 0.000 0.819 13 A HN 0.019 8.169 8.150 -0.000 0.000 0.445 14 R N -0.409 120.091 120.500 -0.000 0.000 2.148 14 R HA 0.008 4.348 4.340 -0.000 0.000 0.227 14 R C 1.518 177.818 176.300 -0.000 0.000 1.103 14 R CA 0.847 56.947 56.100 -0.000 0.000 0.983 14 R CB -0.279 30.021 30.300 -0.000 0.000 0.874 14 R HN 0.432 8.702 8.270 -0.000 0.000 0.451 15 I N 0.941 121.511 120.570 -0.000 0.000 2.761 15 I HA -0.081 4.089 4.170 -0.000 0.000 0.261 15 I C 0.863 176.980 176.117 -0.000 0.000 1.198 15 I CA 0.864 62.164 61.300 -0.000 0.000 1.482 15 I CB -0.317 37.683 38.000 -0.000 0.000 1.100 15 I HN 0.062 8.272 8.210 -0.000 0.000 0.445 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