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 3jqh_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEKSKLQEIY QELTQLKAAV GEL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 E N 1.273 121.476 120.200 0.004 0.000 2.222 2 E HA 0.392 4.741 4.350 -0.001 0.000 0.267 2 E C 0.458 177.060 176.600 0.003 0.000 0.963 2 E CA -0.932 55.470 56.400 0.003 0.000 0.837 2 E CB 1.189 30.891 29.700 0.003 0.000 1.183 2 E HN 0.444 nan 8.360 nan 0.000 0.403 3 K N 0.489 120.890 120.400 0.000 0.000 2.074 3 K HA -0.197 4.122 4.320 -0.001 0.000 0.209 3 K C 2.063 178.665 176.600 0.004 0.000 1.048 3 K CA 2.006 58.292 56.287 -0.001 0.000 0.926 3 K CB -0.190 32.306 32.500 -0.006 0.000 0.713 3 K HN 0.489 nan 8.250 nan 0.000 0.444 4 S N 0.979 116.683 115.700 0.007 0.000 2.469 4 S HA -0.154 4.315 4.470 -0.001 0.000 0.238 4 S C 1.825 176.436 174.600 0.019 0.000 0.998 4 S CA 1.248 59.455 58.200 0.012 0.000 0.957 4 S CB -0.037 63.170 63.200 0.010 0.000 0.764 4 S HN 0.131 nan 8.310 nan 0.000 0.514 5 K N 1.788 122.198 120.400 0.017 0.000 2.044 5 K HA 0.253 4.572 4.320 -0.001 0.000 0.204 5 K C 1.954 178.572 176.600 0.030 0.000 1.049 5 K CA 1.097 57.397 56.287 0.020 0.000 0.945 5 K CB -0.743 31.767 32.500 0.015 0.000 0.724 5 K HN 0.422 nan 8.250 nan 0.000 0.440 6 L N 0.676 121.916 121.223 0.029 0.000 2.131 6 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 6 L C 2.427 179.340 176.870 0.072 0.000 1.092 6 L CA 1.319 56.184 54.840 0.042 0.000 0.759 6 L CB -0.444 41.628 42.059 0.022 0.000 0.903 6 L HN 0.342 nan 8.230 nan 0.000 0.435 7 Q N -0.148 119.686 119.800 0.056 0.000 2.084 7 Q HA -0.261 4.078 4.340 -0.001 0.000 0.202 7 Q C 2.138 178.206 176.000 0.112 0.000 0.978 7 Q CA 1.802 57.657 55.803 0.086 0.000 0.844 7 Q CB -0.128 28.638 28.738 0.048 0.000 0.898 7 Q HN 0.497 nan 8.270 nan 0.000 0.426 8 E N 0.923 121.164 120.200 0.069 0.000 2.106 8 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 8 E C 1.905 178.536 176.600 0.052 0.000 0.984 8 E CA 0.764 57.195 56.400 0.051 0.000 0.806 8 E CB -0.045 29.675 29.700 0.032 0.000 0.750 8 E HN 0.357 nan 8.360 nan 0.000 0.458 9 I N 0.312 120.919 120.570 0.063 0.000 2.179 9 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 9 I C 2.415 178.577 176.117 0.075 0.000 1.088 9 I CA 1.284 62.618 61.300 0.057 0.000 1.357 9 I CB -0.394 37.642 38.000 0.059 0.000 1.051 9 I HN 0.230 nan 8.210 nan 0.000 0.409 10 Y N 1.472 121.772 120.300 -0.000 0.000 2.165 10 Y HA -0.355 4.195 4.550 -0.000 0.000 0.286 10 Y C 2.651 178.551 175.900 -0.000 0.000 1.155 10 Y CA 2.055 60.155 58.100 -0.000 0.000 1.164 10 Y CB -0.289 38.171 38.460 -0.000 0.000 0.978 10 Y HN 0.155 nan 8.280 nan 0.000 0.513 11 Q N 0.205 120.023 119.800 0.030 0.000 2.119 11 Q HA -0.168 4.171 4.340 -0.001 0.000 0.201 11 Q C 2.123 178.071 176.000 -0.088 0.000 0.972 11 Q CA 1.822 57.602 55.803 -0.037 0.000 0.847 11 Q CB -0.140 28.621 28.738 0.038 0.000 0.903 11 Q HN 0.393 nan 8.270 nan 0.000 0.433 12 E N 0.108 120.274 120.200 -0.057 0.000 2.058 12 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 12 E C 2.025 178.569 176.600 -0.094 0.000 0.997 12 E CA 0.946 57.311 56.400 -0.058 0.000 0.801 12 E CB -0.335 29.347 29.700 -0.030 0.000 0.746 12 E HN 0.419 nan 8.360 nan 0.000 0.450 13 L N 0.762 121.904 121.223 -0.135 0.000 2.012 13 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 13 L C 2.539 179.289 176.870 -0.200 0.000 1.073 13 L CA 1.629 56.372 54.840 -0.162 0.000 0.748 13 L CB -0.671 41.265 42.059 -0.205 0.000 0.891 13 L HN 0.191 nan 8.230 nan 0.000 0.431 14 T N -0.814 113.557 114.554 -0.304 0.000 2.624 14 T HA -0.311 4.038 4.350 -0.001 0.000 0.268 14 T C 1.798 176.421 174.700 -0.128 0.000 1.041 14 T CA 1.707 63.660 62.100 -0.245 0.000 1.159 14 T CB -0.273 68.433 68.868 -0.270 0.000 0.863 14 T HN 0.415 nan 8.240 nan 0.000 0.434 15 Q N -0.002 119.737 119.800 -0.101 0.000 2.061 15 Q HA -0.111 4.229 4.340 -0.001 0.000 0.204 15 Q C 2.390 178.356 176.000 -0.056 0.000 0.984 15 Q CA 1.231 56.996 55.803 -0.062 0.000 0.846 15 Q CB -0.408 28.301 28.738 -0.048 0.000 0.902 15 Q HN 0.300 nan 8.270 nan 0.000 0.421 16 L N 1.265 122.451 121.223 -0.062 0.000 2.046 16 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 16 L C 2.150 178.992 176.870 -0.047 0.000 1.077 16 L CA 1.835 56.645 54.840 -0.049 0.000 0.747 16 L CB -0.494 41.536 42.059 -0.048 0.000 0.896 16 L HN -0.006 nan 8.230 nan 0.000 0.432 17 K N 0.011 120.375 120.400 -0.061 0.000 2.063 17 K HA -0.078 4.241 4.320 -0.001 0.000 0.208 17 K C 2.010 178.587 176.600 -0.038 0.000 1.048 17 K CA 1.707 57.964 56.287 -0.051 0.000 0.928 17 K CB -0.690 31.771 32.500 -0.065 0.000 0.713 17 K HN 0.411 nan 8.250 nan 0.000 0.442 18 A N 0.195 122.990 122.820 -0.041 0.000 1.930 18 A HA 0.019 4.338 4.320 -0.001 0.000 0.217 18 A C 2.336 179.906 177.584 -0.023 0.000 1.175 18 A CA 1.872 53.892 52.037 -0.030 0.000 0.627 18 A CB -0.904 18.078 19.000 -0.030 0.000 0.815 18 A HN 0.378 nan 8.150 nan 0.000 0.443 19 A N -0.521 122.285 122.820 -0.024 0.000 1.902 19 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 19 A C 2.207 179.781 177.584 -0.017 0.000 1.181 19 A CA 1.778 53.804 52.037 -0.019 0.000 0.623 19 A CB -0.915 18.073 19.000 -0.020 0.000 0.818 19 A HN 0.376 nan 8.150 nan 0.000 0.443 20 V N -0.074 119.829 119.914 -0.018 0.000 2.407 20 V HA -0.165 3.954 4.120 -0.001 0.000 0.248 20 V C 2.698 178.785 176.094 -0.013 0.000 1.055 20 V CA 1.843 64.134 62.300 -0.015 0.000 1.049 20 V CB -1.248 30.565 31.823 -0.017 0.000 0.662 20 V HN 0.628 nan 8.190 nan 0.000 0.455 21 G N -0.916 107.876 108.800 -0.014 0.000 2.559 21 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.216 21 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.216 21 G C 1.274 176.169 174.900 -0.009 0.000 1.126 21 G CA 0.418 45.512 45.100 -0.011 0.000 0.778 21 G HN 0.594 nan 8.290 nan 0.000 0.543 22 E N -0.576 119.618 120.200 -0.010 0.000 2.474 22 E HA 0.246 4.596 4.350 -0.001 0.000 0.195 22 E C 0.790 177.385 176.600 -0.007 0.000 1.039 22 E CA -0.501 55.894 56.400 -0.008 0.000 0.881 22 E CB 0.352 30.047 29.700 -0.009 0.000 0.970 22 E HN 0.337 nan 8.360 nan 0.000 0.486 23 L N 0.000 121.218 121.223 -0.008 0.000 2.949 23 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 23 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 23 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 23 L HN 0.000 nan 8.230 nan 0.000 0.502