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 3a1g_1_D DATA FIRST_RESID -2 DATA SEQUENCE GGSXERIKEL RNLXSQSRTR EILTKTTVDH XAIIKKYT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 -2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 -1 G N 0.309 109.109 108.800 -0.000 0.000 2.422 -1 G HA2 0.118 4.078 3.960 0.000 0.000 0.218 -1 G HA3 0.118 4.078 3.960 0.000 0.000 0.218 -1 G C 1.223 176.123 174.900 -0.000 0.000 1.146 -1 G CA 1.606 46.706 45.100 -0.000 0.000 0.769 -1 G HN 0.851 nan 8.290 nan 0.000 0.547 3 R N 1.220 121.720 120.500 0.000 0.000 2.075 3 R HA 0.088 4.428 4.340 0.000 0.000 0.232 3 R C 1.911 178.211 176.300 0.001 0.000 1.126 3 R CA 1.542 57.642 56.100 0.000 0.000 0.963 3 R CB -0.527 29.773 30.300 0.000 0.000 0.858 3 R HN 0.253 nan 8.270 nan 0.000 0.435 4 I N 1.585 122.156 120.570 0.000 0.000 2.315 4 I HA -0.143 4.028 4.170 0.000 0.000 0.248 4 I C 1.853 177.970 176.117 0.001 0.000 1.117 4 I CA 1.449 62.749 61.300 0.000 0.000 1.404 4 I CB -0.038 37.962 38.000 0.000 0.000 1.071 4 I HN 0.125 nan 8.210 nan 0.000 0.419 5 K N -0.021 120.379 120.400 0.001 0.000 2.097 5 K HA -0.147 4.173 4.320 0.000 0.000 0.205 5 K C 2.000 178.600 176.600 0.001 0.000 1.050 5 K CA 1.382 57.669 56.287 0.001 0.000 0.938 5 K CB -0.162 32.339 32.500 0.001 0.000 0.718 5 K HN 0.401 nan 8.250 nan 0.000 0.442 6 E N 0.802 121.003 120.200 0.001 0.000 2.058 6 E HA -0.219 4.131 4.350 0.000 0.000 0.194 6 E C 1.978 178.579 176.600 0.002 0.000 0.997 6 E CA 0.942 57.343 56.400 0.002 0.000 0.801 6 E CB -0.084 29.617 29.700 0.002 0.000 0.746 6 E HN 0.085 nan 8.360 nan 0.000 0.450 7 L N 1.573 122.798 121.223 0.002 0.000 2.046 7 L HA -0.198 4.142 4.340 0.000 0.000 0.208 7 L C 2.405 179.276 176.870 0.002 0.000 1.077 7 L CA 1.770 56.611 54.840 0.002 0.000 0.747 7 L CB -0.458 41.602 42.059 0.002 0.000 0.896 7 L HN -0.030 nan 8.230 nan 0.000 0.432 8 R N -0.611 119.890 120.500 0.002 0.000 2.091 8 R HA -0.244 4.096 4.340 0.000 0.000 0.238 8 R C 2.182 178.483 176.300 0.002 0.000 1.136 8 R CA 1.934 58.035 56.100 0.002 0.000 0.959 8 R CB -0.495 29.805 30.300 0.001 0.000 0.856 8 R HN 0.487 nan 8.270 nan 0.000 0.437 9 N N -0.219 118.482 118.700 0.002 0.000 2.120 9 N HA -0.106 4.634 4.740 0.000 0.000 0.188 9 N C 0.146 175.658 175.510 0.003 0.000 1.024 9 N CA 0.855 53.907 53.050 0.002 0.000 0.852 9 N CB -0.109 38.379 38.487 0.002 0.000 1.003 9 N HN 0.032 nan 8.380 nan 0.000 0.424 13 Q N 1.460 121.263 119.800 0.004 0.000 2.330 13 Q HA 0.488 4.828 4.340 0.000 0.000 0.269 13 Q C 0.821 176.824 176.000 0.005 0.000 1.022 13 Q CA -0.154 55.651 55.803 0.004 0.000 0.796 13 Q CB 1.750 30.490 28.738 0.004 0.000 1.271 13 Q HN 0.282 nan 8.270 nan 0.000 0.450 14 S N 2.100 117.803 115.700 0.005 0.000 2.399 14 S HA -0.249 4.221 4.470 0.000 0.000 0.231 14 S C 1.761 176.365 174.600 0.006 0.000 1.022 14 S CA 1.142 59.345 58.200 0.005 0.000 0.983 14 S CB -0.005 63.197 63.200 0.005 0.000 0.803 14 S HN 0.581 nan 8.310 nan 0.000 0.480 15 R N 2.217 122.720 120.500 0.006 0.000 2.062 15 R HA -0.047 4.293 4.340 0.000 0.000 0.231 15 R C 2.536 178.842 176.300 0.009 0.000 1.136 15 R CA 2.500 58.604 56.100 0.008 0.000 0.948 15 R CB -1.592 28.712 30.300 0.007 0.000 0.845 15 R HN 0.656 nan 8.270 nan 0.000 0.430 16 T N -1.432 113.127 114.554 0.008 0.000 2.904 16 T HA -0.098 4.252 4.350 0.000 0.000 0.267 16 T C 1.960 176.666 174.700 0.009 0.000 1.059 16 T CA 1.134 63.240 62.100 0.009 0.000 1.137 16 T CB -0.360 68.513 68.868 0.008 0.000 0.879 16 T HN 0.343 nan 8.240 nan 0.000 0.467 17 R N 1.405 121.909 120.500 0.008 0.000 2.073 17 R HA -0.125 4.215 4.340 0.000 0.000 0.234 17 R C 2.534 178.839 176.300 0.009 0.000 1.134 17 R CA 1.758 57.863 56.100 0.008 0.000 0.952 17 R CB -0.368 29.936 30.300 0.006 0.000 0.850 17 R HN 0.608 nan 8.270 nan 0.000 0.433 18 E N 0.433 120.638 120.200 0.010 0.000 2.049 18 E HA -0.239 4.111 4.350 0.000 0.000 0.198 18 E C 2.043 178.653 176.600 0.016 0.000 1.007 18 E CA 2.006 58.413 56.400 0.012 0.000 0.809 18 E CB -0.164 29.543 29.700 0.011 0.000 0.749 18 E HN 0.450 nan 8.360 nan 0.000 0.450 19 I N 0.560 121.140 120.570 0.016 0.000 2.091 19 I HA -0.311 3.859 4.170 0.000 0.000 0.239 19 I C 2.395 178.525 176.117 0.021 0.000 1.061 19 I CA 0.775 62.087 61.300 0.021 0.000 1.317 19 I CB -0.284 37.728 38.000 0.020 0.000 1.031 19 I HN 0.244 nan 8.210 nan 0.000 0.401 20 L N 0.516 121.748 121.223 0.015 0.000 2.141 20 L HA -0.157 4.184 4.340 0.000 0.000 0.209 20 L C 2.799 179.675 176.870 0.011 0.000 1.094 20 L CA 2.406 57.254 54.840 0.013 0.000 0.763 20 L CB -1.568 40.496 42.059 0.009 0.000 0.908 20 L HN 0.476 nan 8.230 nan 0.000 0.437 21 T N -4.728 109.833 114.554 0.011 0.000 2.978 21 T HA -0.072 4.278 4.350 0.000 0.000 0.262 21 T C 1.853 176.560 174.700 0.013 0.000 1.063 21 T CA 0.587 62.693 62.100 0.009 0.000 1.140 21 T CB 0.006 68.879 68.868 0.008 0.000 0.886 21 T HN 0.202 nan 8.240 nan 0.000 0.470 22 K N 0.830 121.242 120.400 0.020 0.000 2.334 22 K HA 0.161 4.481 4.320 0.000 0.000 0.195 22 K C 0.197 176.823 176.600 0.044 0.000 1.045 22 K CA 0.287 56.591 56.287 0.029 0.000 1.004 22 K CB 0.401 32.919 32.500 0.031 0.000 0.837 22 K HN 0.233 nan 8.250 nan 0.000 0.510 23 T N 2.584 117.165 114.554 0.044 0.000 2.761 23 T HA 0.078 4.429 4.350 0.000 0.000 0.296 23 T C 0.245 174.961 174.700 0.026 0.000 0.934 23 T CA -0.396 61.744 62.100 0.066 0.000 1.091 23 T CB 1.146 70.053 68.868 0.065 0.000 0.896 23 T HN 0.234 nan 8.240 nan 0.000 0.515 24 T N 0.260 114.807 114.554 -0.012 0.000 2.882 24 T HA 0.270 4.621 4.350 0.000 0.000 0.287 24 T C 1.627 176.281 174.700 -0.078 0.000 1.014 24 T CA -0.917 61.118 62.100 -0.108 0.000 1.049 24 T CB 0.833 69.526 68.868 -0.291 0.000 1.001 24 T HN 0.183 nan 8.240 nan 0.000 0.525 25 V N 1.274 121.147 119.914 -0.068 0.000 2.332 25 V HA -0.160 3.960 4.120 0.000 0.000 0.248 25 V C 2.556 178.630 176.094 -0.033 0.000 1.055 25 V CA 2.054 64.333 62.300 -0.035 0.000 1.038 25 V CB -0.793 31.012 31.823 -0.030 0.000 0.651 25 V HN 0.904 nan 8.190 nan 0.000 0.450 26 D N -1.325 119.024 120.400 -0.085 0.000 2.133 26 D HA -0.116 4.524 4.640 0.000 0.000 0.195 26 D C 1.167 177.503 176.300 0.061 0.000 0.997 26 D CA 1.085 55.055 54.000 -0.049 0.000 0.840 26 D CB -0.234 40.498 40.800 -0.114 0.000 0.947 26 D HN 0.623 nan 8.370 nan 0.000 0.452 30 I N 1.088 121.704 120.570 0.076 0.000 2.039 30 I HA -0.309 3.861 4.170 0.000 0.000 0.233 30 I C 2.356 178.582 176.117 0.180 0.000 1.040 30 I CA 2.326 63.710 61.300 0.140 0.000 1.308 30 I CB -0.536 37.556 38.000 0.153 0.000 1.035 30 I HN 0.415 nan 8.210 nan 0.000 0.392 31 I N 0.404 121.064 120.570 0.152 0.000 2.208 31 I HA -0.283 3.888 4.170 0.000 0.000 0.245 31 I C 2.384 178.566 176.117 0.109 0.000 1.097 31 I CA 1.372 62.765 61.300 0.155 0.000 1.363 31 I CB -0.310 37.748 38.000 0.098 0.000 1.051 31 I HN 0.179 nan 8.210 nan 0.000 0.413 32 K N 0.757 121.181 120.400 0.041 0.000 2.211 32 K HA -0.147 4.173 4.320 0.000 0.000 0.203 32 K C 1.860 178.409 176.600 -0.085 0.000 1.050 32 K CA 0.942 57.225 56.287 -0.006 0.000 0.945 32 K CB -0.373 32.123 32.500 -0.007 0.000 0.732 32 K HN 0.225 nan 8.250 nan 0.000 0.451 33 K N -0.138 120.139 120.400 -0.204 0.000 2.097 33 K HA -0.141 4.179 4.320 0.000 0.000 0.206 33 K C 0.393 176.673 176.600 -0.533 0.000 1.049 33 K CA 1.355 57.360 56.287 -0.470 0.000 0.933 33 K CB 0.019 32.046 32.500 -0.787 0.000 0.717 33 K HN 0.198 nan 8.250 nan 0.000 0.442 34 Y N 0.398 120.698 120.300 0.000 0.000 2.708 34 Y HA 0.254 4.804 4.550 0.000 0.000 0.287 34 Y C 0.449 176.348 175.900 -0.001 0.000 1.145 34 Y CA -0.574 57.525 58.100 -0.002 0.000 1.249 34 Y CB 0.421 38.877 38.460 -0.006 0.000 1.152 34 Y HN -0.141 nan 8.280 nan 0.000 0.532 35 T N 0.000 114.592 114.554 0.063 0.000 0.000 35 T HA 0.000 4.350 4.350 0.000 0.000 0.000 35 T CA 0.000 62.127 62.100 0.045 0.000 0.000 35 T CB 0.000 68.883 68.868 0.025 0.000 0.000 35 T HN 0.000 nan 8.240 nan 0.000 0.000