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_C 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 1.511 121.711 120.200 -0.000 0.000 2.110 3 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 3 E C 1.938 178.538 176.600 -0.000 0.000 0.988 3 E CA 1.479 57.879 56.400 -0.000 0.000 0.804 3 E CB -0.443 29.257 29.700 -0.000 0.000 0.745 3 E HN 0.485 8.845 8.360 -0.000 0.000 0.458 4 L N 0.389 121.612 121.223 -0.000 0.000 2.095 4 L HA -0.022 4.318 4.340 -0.000 0.000 0.204 4 L C 2.849 179.719 176.870 -0.000 0.000 1.080 4 L CA 1.416 56.256 54.840 -0.000 0.000 0.759 4 L CB -0.546 41.513 42.059 -0.000 0.000 0.914 4 L HN 0.284 8.514 8.230 -0.000 0.000 0.439 5 E N 0.963 121.163 120.200 -0.000 0.000 2.097 5 E HA -0.318 4.032 4.350 -0.000 0.000 0.196 5 E C 2.259 178.859 176.600 -0.000 0.000 1.000 5 E CA 1.629 58.029 56.400 -0.000 0.000 0.804 5 E CB 0.090 29.790 29.700 -0.000 0.000 0.740 5 E HN 0.231 8.591 8.360 -0.000 0.000 0.454 6 R N 0.822 121.322 120.500 -0.000 0.000 2.091 6 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 6 R C 2.198 178.498 176.300 -0.000 0.000 1.136 6 R CA 1.944 58.044 56.100 -0.000 0.000 0.959 6 R CB -0.258 30.042 30.300 -0.000 0.000 0.856 6 R HN 0.083 8.353 8.270 -0.000 0.000 0.437 7 R N -0.215 120.285 120.500 -0.000 0.000 2.092 7 R HA 0.058 4.398 4.340 -0.000 0.000 0.231 7 R C 2.364 178.664 176.300 -0.000 0.000 1.119 7 R CA 1.638 57.738 56.100 -0.000 0.000 0.970 7 R CB -0.352 29.948 30.300 -0.000 0.000 0.864 7 R HN 0.276 8.546 8.270 -0.000 0.000 0.440 8 I N 0.453 121.023 120.570 -0.000 0.000 2.226 8 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 8 I C 2.297 178.414 176.117 -0.000 0.000 1.100 8 I CA 1.386 62.686 61.300 -0.000 0.000 1.374 8 I CB -0.181 37.819 38.000 -0.000 0.000 1.057 8 I HN 0.114 8.324 8.210 -0.000 0.000 0.413 9 R N 0.581 121.081 120.500 -0.000 0.000 2.105 9 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 9 R C 2.169 178.469 176.300 -0.000 0.000 1.135 9 R CA 1.475 57.575 56.100 -0.000 0.000 0.967 9 R CB -0.290 30.009 30.300 -0.000 0.000 0.861 9 R HN 0.466 8.736 8.270 -0.000 0.000 0.442 10 E N 0.555 120.755 120.200 -0.000 0.000 2.077 10 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 10 E C 2.070 178.670 176.600 -0.000 0.000 0.989 10 E CA 1.024 57.424 56.400 -0.000 0.000 0.800 10 E CB -0.092 29.608 29.700 -0.000 0.000 0.746 10 E HN 0.307 8.667 8.360 -0.000 0.000 0.452 11 L N 0.928 122.151 121.223 -0.000 0.000 2.046 11 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 11 L C 2.365 179.235 176.870 -0.000 0.000 1.077 11 L CA 1.265 56.105 54.840 -0.000 0.000 0.747 11 L CB -0.365 41.694 42.059 -0.000 0.000 0.896 11 L HN 0.116 8.346 8.230 -0.000 0.000 0.432 12 E N 0.162 120.362 120.200 -0.000 0.000 2.077 12 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 12 E C 2.305 178.905 176.600 -0.000 0.000 0.989 12 E CA 1.181 57.581 56.400 -0.000 0.000 0.800 12 E CB -0.199 29.501 29.700 -0.000 0.000 0.746 12 E HN 0.500 8.860 8.360 -0.000 0.000 0.452 13 A N 1.251 124.071 122.820 -0.000 0.000 1.933 13 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 13 A C 2.036 179.620 177.584 -0.000 0.000 1.175 13 A CA 1.319 53.356 52.037 -0.000 0.000 0.628 13 A CB -0.328 18.672 19.000 -0.000 0.000 0.814 13 A HN 0.068 8.218 8.150 -0.000 0.000 0.444 14 R N -0.806 119.694 120.500 -0.000 0.000 2.193 14 R HA 0.082 4.422 4.340 -0.000 0.000 0.213 14 R C 1.633 177.933 176.300 -0.000 0.000 1.055 14 R CA 0.728 56.828 56.100 -0.000 0.000 0.995 14 R CB -0.110 30.190 30.300 -0.000 0.000 0.893 14 R HN 0.427 8.697 8.270 -0.000 0.000 0.459 15 I N 0.996 121.566 120.570 -0.000 0.000 2.333 15 I HA -0.091 4.079 4.170 -0.000 0.000 0.246 15 I C 0.882 176.999 176.117 -0.000 0.000 1.106 15 I CA 1.120 62.420 61.300 -0.000 0.000 1.411 15 I CB -0.538 37.462 38.000 -0.000 0.000 1.082 15 I HN 0.059 8.269 8.210 -0.000 0.000 0.420 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