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 2roc_1_B DATA FIRST_RESID 130 DATA SEQUENCE EEEWAREIGA QLRRIADDLN AQYERRM 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 130 E HA 0.000 4.525 4.350 0.291 0.000 0.291 130 E C 0.000 176.833 176.600 0.388 0.000 1.382 130 E CA 0.000 56.575 56.400 0.291 0.000 0.976 130 E CB 0.000 29.789 29.700 0.148 0.000 0.812 131 E N -0.251 120.053 120.200 0.174 0.000 2.500 131 E HA 0.239 4.460 4.350 -0.216 0.000 0.217 131 E C 1.117 177.614 176.600 -0.173 0.000 0.848 131 E CA 0.757 57.111 56.400 -0.077 0.000 1.217 131 E CB 0.397 30.066 29.700 -0.053 0.000 1.217 131 E HN 0.135 8.591 8.360 0.159 0.000 0.573 132 E N 0.954 121.167 120.200 0.022 0.000 2.086 132 E HA -0.273 4.068 4.350 -0.016 0.000 0.200 132 E C 1.834 178.447 176.600 0.022 0.000 1.012 132 E CA 3.586 60.005 56.400 0.031 0.000 0.812 132 E CB -1.705 28.053 29.700 0.097 0.000 0.743 132 E HN 0.483 8.907 8.360 0.106 0.000 0.453 133 W N -2.429 118.872 121.300 0.001 0.000 2.335 133 W HA -0.211 4.450 4.660 0.001 0.000 0.311 133 W C 1.696 178.216 176.519 0.001 0.000 1.213 133 W CA 1.924 59.270 57.345 0.001 0.000 1.274 133 W CB -1.130 28.331 29.460 0.001 0.000 1.148 133 W HN -0.068 8.401 8.180 0.482 0.000 0.498 134 A N 1.481 123.629 122.820 -1.119 0.000 1.930 134 A HA -0.285 3.505 4.320 -0.884 0.000 0.217 134 A C 2.419 179.749 177.584 -0.424 0.000 1.175 134 A CA 2.928 54.371 52.037 -0.991 0.000 0.627 134 A CB -0.744 17.507 19.000 -1.248 0.000 0.815 134 A HN 0.047 7.111 8.150 -1.810 0.000 0.443 135 R N -1.435 118.878 120.500 -0.311 0.000 2.080 135 R HA -0.391 3.853 4.340 -0.161 0.000 0.236 135 R C 2.441 178.679 176.300 -0.103 0.000 1.137 135 R CA 3.809 59.811 56.100 -0.164 0.000 0.943 135 R CB -0.164 30.069 30.300 -0.110 0.000 0.846 135 R HN 0.326 8.302 8.270 -0.361 0.077 0.431 136 E N -0.348 119.812 120.200 -0.067 0.000 2.072 136 E HA -0.213 4.124 4.350 -0.022 0.000 0.191 136 E C 2.462 179.048 176.600 -0.022 0.000 0.985 136 E CA 2.569 58.955 56.400 -0.023 0.000 0.801 136 E CB -0.727 28.983 29.700 0.016 0.000 0.750 136 E HN -0.240 8.080 8.360 -0.067 0.000 0.452 137 I N -0.996 119.555 120.570 -0.031 0.000 2.179 137 I HA -0.375 3.804 4.170 0.015 0.000 0.242 137 I C 2.387 178.480 176.117 -0.040 0.000 1.088 137 I CA 1.932 63.223 61.300 -0.016 0.000 1.357 137 I CB -1.378 36.621 38.000 -0.002 0.000 1.051 137 I HN -0.004 8.176 8.210 -0.050 0.000 0.409 138 G N -1.535 107.217 108.800 -0.081 0.000 2.408 138 G HA2 -0.307 3.619 3.960 -0.057 0.000 0.217 138 G HA3 -0.307 3.597 3.960 -0.092 0.000 0.217 138 G C 0.885 175.757 174.900 -0.046 0.000 1.150 138 G CA 1.891 46.949 45.100 -0.070 0.000 0.776 138 G HN 0.388 8.493 8.290 -0.125 0.110 0.542 139 A N 1.784 124.578 122.820 -0.044 0.000 1.929 139 A HA -0.414 3.889 4.320 -0.029 0.000 0.216 139 A C 1.606 179.180 177.584 -0.017 0.000 1.176 139 A CA 2.603 54.622 52.037 -0.029 0.000 0.628 139 A CB -0.534 18.449 19.000 -0.028 0.000 0.816 139 A HN 0.323 8.247 8.150 -0.056 0.192 0.444 140 Q N -0.434 119.359 119.800 -0.012 0.000 2.050 140 Q HA -0.364 3.975 4.340 -0.002 0.000 0.202 140 Q C 2.547 178.546 176.000 -0.002 0.000 0.980 140 Q CA 3.693 59.495 55.803 -0.003 0.000 0.840 140 Q CB 0.075 28.817 28.738 0.006 0.000 0.898 140 Q HN 0.216 8.289 8.270 -0.015 0.188 0.424 141 L N -1.907 119.314 121.223 -0.004 0.000 2.131 141 L HA -0.367 3.975 4.340 0.004 0.000 0.210 141 L C 2.247 179.116 176.870 -0.002 0.000 1.092 141 L CA 2.967 57.807 54.840 -0.001 0.000 0.759 141 L CB -0.580 41.478 42.059 -0.002 0.000 0.903 141 L HN -0.274 7.952 8.230 -0.007 0.000 0.435 142 R N -0.724 119.771 120.500 -0.008 0.000 2.062 142 R HA -0.360 3.977 4.340 -0.006 0.000 0.231 142 R C 2.316 178.613 176.300 -0.005 0.000 1.136 142 R CA 4.027 60.122 56.100 -0.008 0.000 0.948 142 R CB -0.246 30.046 30.300 -0.014 0.000 0.845 142 R HN -0.330 7.830 8.270 -0.013 0.102 0.430 143 R N -1.085 119.411 120.500 -0.007 0.000 2.094 143 R HA -0.324 4.012 4.340 -0.008 0.000 0.239 143 R C 2.770 179.068 176.300 -0.005 0.000 1.137 143 R CA 3.894 59.990 56.100 -0.006 0.000 0.943 143 R CB -0.331 29.965 30.300 -0.006 0.000 0.850 143 R HN 0.320 8.471 8.270 -0.008 0.114 0.433 144 I N -1.565 119.004 120.570 -0.001 0.000 2.142 144 I HA -0.497 3.671 4.170 -0.002 0.000 0.240 144 I C 1.724 177.844 176.117 0.005 0.000 1.078 144 I CA 3.985 65.286 61.300 0.001 0.000 1.343 144 I CB -0.179 37.824 38.000 0.006 0.000 1.046 144 I HN -0.124 8.086 8.210 -0.001 0.000 0.405 145 A N -0.369 122.457 122.820 0.009 0.000 1.877 145 A HA -0.416 3.922 4.320 0.029 0.000 0.216 145 A C 1.851 179.445 177.584 0.016 0.000 1.186 145 A CA 3.495 55.543 52.037 0.019 0.000 0.620 145 A CB -1.059 17.951 19.000 0.017 0.000 0.822 145 A HN 0.209 8.255 8.150 0.007 0.109 0.443 146 D N -1.299 119.104 120.400 0.006 0.000 2.092 146 D HA -0.352 4.293 4.640 0.008 0.000 0.193 146 D C 2.527 178.821 176.300 -0.010 0.000 0.994 146 D CA 3.504 57.505 54.000 0.001 0.000 0.828 146 D CB -0.566 40.232 40.800 -0.004 0.000 0.963 146 D HN 0.318 8.579 8.370 0.003 0.111 0.450 147 D N -0.339 120.049 120.400 -0.019 0.000 2.117 147 D HA -0.255 4.360 4.640 -0.043 0.000 0.197 147 D C 2.155 178.415 176.300 -0.068 0.000 0.987 147 D CA 3.236 57.212 54.000 -0.040 0.000 0.829 147 D CB -0.045 40.734 40.800 -0.036 0.000 0.961 147 D HN -0.692 7.670 8.370 -0.014 0.000 0.460 148 L N 0.210 121.408 121.223 -0.043 0.000 1.989 148 L HA -0.376 3.901 4.340 -0.105 0.000 0.211 148 L C 1.437 178.262 176.870 -0.074 0.000 1.071 148 L CA 3.167 57.976 54.840 -0.050 0.000 0.749 148 L CB 0.025 42.105 42.059 0.034 0.000 0.890 148 L HN -0.303 7.916 8.230 -0.018 0.000 0.431 149 N N -1.921 116.804 118.700 0.041 0.000 2.270 149 N HA -0.313 4.650 4.740 0.373 0.000 0.181 149 N C 1.947 177.478 175.510 0.035 0.000 1.016 149 N CA 2.834 55.968 53.050 0.140 0.000 0.870 149 N CB 0.546 39.105 38.487 0.120 0.000 0.979 149 N HN -0.009 8.394 8.380 0.038 0.000 0.431 150 A N 0.618 123.416 122.820 -0.036 0.000 1.940 150 A HA -0.278 4.180 4.320 -0.013 -0.146 0.219 150 A C 2.177 179.690 177.584 -0.117 0.000 1.176 150 A CA 2.942 54.948 52.037 -0.051 0.000 0.631 150 A CB -0.766 18.206 19.000 -0.048 0.000 0.814 150 A HN 0.128 8.258 8.150 -0.032 0.000 0.446 151 Q N -2.218 117.423 119.800 -0.265 0.000 2.112 151 Q HA -0.369 3.831 4.340 -0.233 0.000 0.206 151 Q C 2.405 178.194 176.000 -0.352 0.000 0.987 151 Q CA 3.012 58.583 55.803 -0.387 0.000 0.858 151 Q CB 0.045 28.405 28.738 -0.629 0.000 0.905 151 Q HN -0.372 7.723 8.270 -0.271 0.012 0.420 152 Y N -5.198 115.101 120.300 -0.001 0.000 2.389 152 Y HA 0.144 4.840 4.550 -0.001 -0.146 0.292 152 Y C 2.026 177.925 175.900 -0.001 0.000 1.117 152 Y CA 0.247 58.346 58.100 -0.001 0.000 1.195 152 Y CB 0.234 38.693 38.460 -0.001 0.000 1.076 152 Y HN -0.700 7.181 8.280 -0.491 0.104 0.548 153 E N 1.522 121.801 120.200 0.133 0.000 2.049 153 E HA -0.395 4.008 4.350 0.088 0.000 0.198 153 E C 1.642 178.268 176.600 0.043 0.000 1.007 153 E CA 2.792 59.238 56.400 0.077 0.000 0.809 153 E CB 0.162 29.892 29.700 0.049 0.000 0.749 153 E HN 0.189 8.620 8.360 0.119 0.000 0.450 154 R N -4.558 115.953 120.500 0.018 0.000 2.087 154 R HA 0.049 4.397 4.340 0.014 0.000 0.213 154 R C 0.758 177.064 176.300 0.010 0.000 1.137 154 R CA 0.490 56.595 56.100 0.009 0.000 1.022 154 R CB 0.469 30.766 30.300 -0.005 0.000 0.920 154 R HN -0.405 7.867 8.270 0.003 0.000 0.451 155 R N 1.939 122.438 120.500 -0.000 0.000 2.216 155 R HA 0.116 4.460 4.340 0.006 0.000 0.332 155 R C -1.673 174.646 176.300 0.032 0.000 1.056 155 R CA -0.367 55.735 56.100 0.004 0.000 0.901 155 R CB -0.630 29.658 30.300 -0.019 0.000 1.039 155 R HN -0.247 8.013 8.270 -0.018 0.000 0.456 156 M N 0.000 119.621 119.600 0.036 0.000 2.572 156 M HA 0.000 4.526 4.480 0.077 0.000 0.227 156 M CA 0.000 55.331 55.300 0.051 0.000 0.988 156 M CB 0.000 32.627 32.600 0.045 0.000 1.302 156 M HN 0.000 8.305 8.290 0.024 0.000 0.411