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 3e1r_1_B DATA FIRST_RESID 167 DATA SEQUENCE IHEMEIQLKD ALEKNQQWLV YDQQREVYVK GLLAKIFELE KK 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 167 I HA 0.000 nan 4.170 nan 0.000 0.288 167 I C 0.000 176.192 176.117 0.125 0.000 1.063 167 I CA 0.000 61.340 61.300 0.066 0.000 1.566 167 I CB 0.000 38.028 38.000 0.047 0.000 1.214 168 H N 1.886 120.957 119.070 0.002 0.000 2.705 168 H HA 0.219 4.778 4.556 0.005 0.000 0.269 168 H C 0.838 176.168 175.328 0.002 0.000 0.998 168 H CA 0.901 56.950 56.048 0.002 0.000 1.193 168 H CB 0.715 30.478 29.762 0.001 0.000 1.485 168 H HN 0.695 nan 8.280 nan 0.000 0.521 169 E N 0.749 120.942 120.200 -0.012 0.000 2.216 169 E HA -0.137 4.215 4.350 0.004 0.000 0.192 169 E C 2.009 178.573 176.600 -0.061 0.000 0.988 169 E CA 0.889 57.245 56.400 -0.074 0.000 0.834 169 E CB -0.188 29.494 29.700 -0.029 0.000 0.772 169 E HN 0.486 nan 8.360 nan 0.000 0.479 170 M N 0.086 119.675 119.600 -0.017 0.000 2.510 170 M HA 0.215 4.698 4.480 0.004 0.000 0.256 170 M C 1.849 178.150 176.300 0.001 0.000 1.132 170 M CA 1.079 56.376 55.300 -0.006 0.000 1.105 170 M CB 0.460 33.066 32.600 0.011 0.000 1.375 170 M HN -0.036 nan 8.290 nan 0.000 0.477 171 E N 0.801 121.012 120.200 0.018 0.000 2.107 171 E HA -0.099 4.254 4.350 0.004 0.000 0.191 171 E C 1.740 178.336 176.600 -0.007 0.000 0.982 171 E CA 1.071 57.505 56.400 0.056 0.000 0.809 171 E CB 0.153 29.981 29.700 0.213 0.000 0.756 171 E HN 0.546 nan 8.360 nan 0.000 0.459 172 I N 1.113 121.618 120.570 -0.109 0.000 2.193 172 I HA -0.224 3.949 4.170 0.004 0.000 0.240 172 I C 2.342 178.423 176.117 -0.060 0.000 1.084 172 I CA 1.328 62.553 61.300 -0.125 0.000 1.365 172 I CB -1.214 36.655 38.000 -0.218 0.000 1.064 172 I HN 0.243 nan 8.210 nan 0.000 0.410 173 Q N 0.056 119.825 119.800 -0.051 0.000 2.152 173 Q HA -0.260 4.083 4.340 0.004 0.000 0.206 173 Q C 2.239 178.235 176.000 -0.008 0.000 0.985 173 Q CA 1.571 57.359 55.803 -0.025 0.000 0.863 173 Q CB -0.248 28.480 28.738 -0.018 0.000 0.904 173 Q HN 0.331 nan 8.270 nan 0.000 0.422 174 L N 0.977 122.198 121.223 -0.002 0.000 2.005 174 L HA -0.160 4.183 4.340 0.004 0.000 0.207 174 L C 2.081 178.959 176.870 0.012 0.000 1.072 174 L CA 1.843 56.689 54.840 0.010 0.000 0.744 174 L CB -0.327 41.742 42.059 0.016 0.000 0.895 174 L HN -0.069 nan 8.230 nan 0.000 0.433 175 K N -0.269 120.137 120.400 0.009 0.000 2.288 175 K HA -0.119 4.204 4.320 0.004 0.000 0.201 175 K C 1.719 178.323 176.600 0.006 0.000 1.048 175 K CA 1.030 57.324 56.287 0.011 0.000 0.956 175 K CB -0.383 32.125 32.500 0.012 0.000 0.746 175 K HN 0.399 nan 8.250 nan 0.000 0.461 176 D N 0.196 120.595 120.400 -0.001 0.000 2.097 176 D HA -0.090 4.552 4.640 0.004 0.000 0.195 176 D C 1.653 177.960 176.300 0.012 0.000 0.989 176 D CA 1.455 55.453 54.000 -0.004 0.000 0.827 176 D CB -0.017 40.775 40.800 -0.013 0.000 0.966 176 D HN 0.193 nan 8.370 nan 0.000 0.456 177 A N 0.335 123.167 122.820 0.021 0.000 1.898 177 A HA -0.094 4.229 4.320 0.004 0.000 0.216 177 A C 2.357 179.973 177.584 0.053 0.000 1.181 177 A CA 0.879 52.941 52.037 0.041 0.000 0.620 177 A CB -0.696 18.325 19.000 0.035 0.000 0.819 177 A HN 0.224 nan 8.150 nan 0.000 0.442 178 L N -0.837 120.410 121.223 0.040 0.000 2.156 178 L HA -0.145 4.198 4.340 0.004 0.000 0.208 178 L C 2.636 179.533 176.870 0.044 0.000 1.095 178 L CA 1.589 56.455 54.840 0.044 0.000 0.770 178 L CB -0.425 41.654 42.059 0.032 0.000 0.914 178 L HN 0.656 nan 8.230 nan 0.000 0.439 179 E N 1.007 121.224 120.200 0.028 0.000 2.072 179 E HA -0.283 4.070 4.350 0.004 0.000 0.191 179 E C 2.208 178.815 176.600 0.011 0.000 0.985 179 E CA 1.229 57.637 56.400 0.014 0.000 0.801 179 E CB 0.087 29.785 29.700 -0.002 0.000 0.750 179 E HN 0.296 nan 8.360 nan 0.000 0.452 180 K N 0.385 120.797 120.400 0.019 0.000 2.097 180 K HA -0.201 4.121 4.320 0.004 0.000 0.206 180 K C 2.006 178.673 176.600 0.112 0.000 1.049 180 K CA 1.594 57.886 56.287 0.009 0.000 0.933 180 K CB -0.114 32.412 32.500 0.044 0.000 0.717 180 K HN 0.037 nan 8.250 nan 0.000 0.442 181 N N 0.413 119.216 118.700 0.171 0.000 2.084 181 N HA -0.208 4.535 4.740 0.004 0.000 0.190 181 N C 1.842 177.472 175.510 0.200 0.000 1.030 181 N CA 1.375 54.571 53.050 0.243 0.000 0.849 181 N CB -0.058 38.517 38.487 0.146 0.000 1.012 181 N HN 0.137 nan 8.380 nan 0.000 0.423 182 Q N 0.485 120.352 119.800 0.111 0.000 2.170 182 Q HA -0.065 4.278 4.340 0.004 0.000 0.203 182 Q C 1.855 177.904 176.000 0.082 0.000 0.976 182 Q CA 1.512 57.367 55.803 0.086 0.000 0.858 182 Q CB -0.125 28.643 28.738 0.050 0.000 0.907 182 Q HN 0.513 nan 8.270 nan 0.000 0.433 183 Q N -1.621 118.200 119.800 0.034 0.000 2.119 183 Q HA -0.163 4.180 4.340 0.004 0.000 0.201 183 Q C 1.673 177.677 176.000 0.005 0.000 0.972 183 Q CA 1.404 57.182 55.803 -0.042 0.000 0.847 183 Q CB -0.249 28.382 28.738 -0.178 0.000 0.903 183 Q HN 0.517 nan 8.270 nan 0.000 0.433 184 W N 0.235 121.566 121.300 0.051 0.000 2.358 184 W HA -0.208 4.453 4.660 0.003 0.000 0.303 184 W C 1.736 178.325 176.519 0.117 0.000 1.208 184 W CA 0.148 57.548 57.345 0.093 0.000 1.274 184 W CB -0.043 29.453 29.460 0.061 0.000 1.138 184 W HN 0.171 nan 8.180 nan 0.000 0.515 185 L N -0.606 120.804 121.223 0.312 0.000 2.046 185 L HA -0.202 4.141 4.340 0.004 0.000 0.208 185 L C 2.219 179.184 176.870 0.159 0.000 1.077 185 L CA 1.412 56.370 54.840 0.198 0.000 0.747 185 L CB -1.653 40.485 42.059 0.131 0.000 0.896 185 L HN -0.141 nan 8.230 nan 0.000 0.432 186 V N -1.578 118.420 119.914 0.141 0.000 2.295 186 V HA -0.347 3.776 4.120 0.004 0.000 0.246 186 V C 2.265 178.442 176.094 0.138 0.000 1.049 186 V CA 1.837 64.201 62.300 0.106 0.000 1.024 186 V CB -0.745 31.123 31.823 0.075 0.000 0.648 186 V HN 0.456 nan 8.190 nan 0.000 0.447 187 Y N 1.221 121.541 120.300 0.033 0.000 2.181 187 Y HA -0.315 4.237 4.550 0.003 0.000 0.288 187 Y C 2.452 178.410 175.900 0.097 0.000 1.146 187 Y CA 2.235 60.352 58.100 0.028 0.000 1.164 187 Y CB -0.213 38.223 38.460 -0.040 0.000 0.982 187 Y HN 0.441 nan 8.280 nan 0.000 0.515 188 D N -0.251 120.257 120.400 0.180 0.000 2.104 188 D HA -0.308 4.334 4.640 0.004 0.000 0.194 188 D C 2.105 178.397 176.300 -0.013 0.000 0.994 188 D CA 1.854 55.901 54.000 0.077 0.000 0.830 188 D CB -0.317 40.582 40.800 0.165 0.000 0.959 188 D HN 0.531 nan 8.370 nan 0.000 0.452 189 Q N 0.349 120.161 119.800 0.019 0.000 2.170 189 Q HA -0.184 4.159 4.340 0.004 0.000 0.203 189 Q C 2.024 178.010 176.000 -0.023 0.000 0.976 189 Q CA 1.592 57.397 55.803 0.004 0.000 0.858 189 Q CB -0.531 28.220 28.738 0.021 0.000 0.907 189 Q HN 0.469 nan 8.270 nan 0.000 0.433 190 Q N -0.611 119.155 119.800 -0.056 0.000 2.046 190 Q HA -0.036 4.306 4.340 0.004 0.000 0.200 190 Q C 2.159 178.097 176.000 -0.103 0.000 0.975 190 Q CA 1.143 56.903 55.803 -0.073 0.000 0.836 190 Q CB 0.003 28.688 28.738 -0.088 0.000 0.896 190 Q HN 0.272 nan 8.270 nan 0.000 0.428 191 R N 0.717 121.073 120.500 -0.240 0.000 2.096 191 R HA -0.099 4.244 4.340 0.004 0.000 0.235 191 R C 1.890 178.192 176.300 0.004 0.000 1.127 191 R CA 1.012 57.008 56.100 -0.174 0.000 0.968 191 R CB -0.387 29.709 30.300 -0.340 0.000 0.861 191 R HN 0.315 nan 8.270 nan 0.000 0.440 192 E N 0.262 120.449 120.200 -0.021 0.000 2.150 192 E HA -0.077 4.276 4.350 0.004 0.000 0.193 192 E C 2.102 178.705 176.600 0.005 0.000 0.985 192 E CA 0.664 57.063 56.400 -0.001 0.000 0.814 192 E CB -0.135 29.561 29.700 -0.006 0.000 0.752 192 E HN 0.055 nan 8.360 nan 0.000 0.466 193 V N 0.770 120.694 119.914 0.017 0.000 2.358 193 V HA -0.258 3.865 4.120 0.004 0.000 0.246 193 V C 2.203 178.324 176.094 0.046 0.000 1.047 193 V CA 1.788 64.102 62.300 0.023 0.000 1.035 193 V CB -0.632 31.208 31.823 0.029 0.000 0.658 193 V HN 0.286 nan 8.190 nan 0.000 0.452 194 Y N 0.435 120.707 120.300 -0.046 0.000 2.145 194 Y HA -0.221 4.331 4.550 0.003 0.000 0.286 194 Y C 2.372 178.257 175.900 -0.025 0.000 1.145 194 Y CA 2.004 60.083 58.100 -0.036 0.000 1.148 194 Y CB -0.111 38.320 38.460 -0.049 0.000 0.981 194 Y HN 0.049 nan 8.280 nan 0.000 0.507 195 V N 1.263 121.089 119.914 -0.147 0.000 2.358 195 V HA -0.297 3.826 4.120 0.004 0.000 0.246 195 V C 2.401 178.388 176.094 -0.177 0.000 1.047 195 V CA 2.266 64.435 62.300 -0.218 0.000 1.035 195 V CB -0.717 31.069 31.823 -0.061 0.000 0.658 195 V HN 0.380 nan 8.190 nan 0.000 0.452 196 K N 0.425 120.761 120.400 -0.106 0.000 2.103 196 K HA -0.165 4.157 4.320 0.004 0.000 0.207 196 K C 2.148 178.689 176.600 -0.098 0.000 1.048 196 K CA 1.711 57.947 56.287 -0.084 0.000 0.930 196 K CB -0.585 31.882 32.500 -0.055 0.000 0.716 196 K HN 0.489 nan 8.250 nan 0.000 0.444 197 G N 1.498 110.226 108.800 -0.120 0.000 2.418 197 G HA2 -0.221 3.741 3.960 0.004 0.000 0.217 197 G HA3 -0.221 3.741 3.960 0.004 0.000 0.217 197 G C 1.516 176.333 174.900 -0.138 0.000 1.158 197 G CA 0.770 45.806 45.100 -0.107 0.000 0.771 197 G HN 0.220 nan 8.290 nan 0.000 0.545 198 L N -0.187 120.888 121.223 -0.248 0.000 2.056 198 L HA 0.010 4.353 4.340 0.004 0.000 0.207 198 L C 2.909 179.719 176.870 -0.101 0.000 1.078 198 L CA 0.558 55.273 54.840 -0.209 0.000 0.749 198 L CB -0.473 41.396 42.059 -0.316 0.000 0.901 198 L HN 0.175 nan 8.230 nan 0.000 0.433 199 L N -0.242 120.926 121.223 -0.091 0.000 2.083 199 L HA -0.186 4.157 4.340 0.004 0.000 0.209 199 L C 2.859 179.738 176.870 0.015 0.000 1.083 199 L CA 1.096 55.916 54.840 -0.033 0.000 0.752 199 L CB -0.664 41.369 42.059 -0.043 0.000 0.899 199 L HN 0.242 nan 8.230 nan 0.000 0.433 200 A N -0.124 122.694 122.820 -0.003 0.000 1.930 200 A HA -0.224 4.098 4.320 0.004 0.000 0.217 200 A C 2.402 180.043 177.584 0.095 0.000 1.175 200 A CA 1.690 53.754 52.037 0.044 0.000 0.627 200 A CB -0.371 18.631 19.000 0.003 0.000 0.815 200 A HN 0.307 nan 8.150 nan 0.000 0.443 201 K N -0.247 120.174 120.400 0.035 0.000 2.057 201 K HA -0.081 4.242 4.320 0.004 0.000 0.207 201 K C 1.794 178.417 176.600 0.039 0.000 1.049 201 K CA 1.524 57.829 56.287 0.029 0.000 0.931 201 K CB -0.299 32.198 32.500 -0.004 0.000 0.714 201 K HN 0.493 nan 8.250 nan 0.000 0.440 202 I N 0.520 121.114 120.570 0.040 0.000 2.226 202 I HA -0.263 3.910 4.170 0.004 0.000 0.245 202 I C 2.186 178.341 176.117 0.063 0.000 1.100 202 I CA 1.002 62.324 61.300 0.038 0.000 1.374 202 I CB -0.255 37.766 38.000 0.033 0.000 1.057 202 I HN 0.177 nan 8.210 nan 0.000 0.413 203 F N 2.052 121.987 119.950 -0.025 0.000 2.134 203 F HA -0.276 4.253 4.527 0.004 0.000 0.299 203 F C 2.451 178.241 175.800 -0.016 0.000 1.097 203 F CA 2.132 60.120 58.000 -0.020 0.000 1.264 203 F CB -0.201 38.787 39.000 -0.021 0.000 1.001 203 F HN 0.010 nan 8.300 nan 0.000 0.479 204 E N 0.674 120.888 120.200 0.023 0.000 2.051 204 E HA -0.190 4.163 4.350 0.004 0.000 0.192 204 E C 2.137 178.666 176.600 -0.119 0.000 0.991 204 E CA 1.881 58.243 56.400 -0.063 0.000 0.799 204 E CB -0.690 29.034 29.700 0.039 0.000 0.748 204 E HN 0.533 nan 8.360 nan 0.000 0.449 205 L N 0.701 121.881 121.223 -0.070 0.000 2.131 205 L HA -0.143 4.200 4.340 0.004 0.000 0.210 205 L C 2.385 179.195 176.870 -0.100 0.000 1.092 205 L CA 1.288 56.088 54.840 -0.066 0.000 0.759 205 L CB -0.361 41.677 42.059 -0.035 0.000 0.903 205 L HN 0.168 nan 8.230 nan 0.000 0.435 206 E N 0.073 120.188 120.200 -0.142 0.000 2.204 206 E HA -0.184 4.168 4.350 0.004 0.000 0.194 206 E C 2.060 178.535 176.600 -0.208 0.000 0.989 206 E CA 0.698 57.003 56.400 -0.158 0.000 0.824 206 E CB -0.007 29.595 29.700 -0.164 0.000 0.756 206 E HN 0.469 nan 8.360 nan 0.000 0.477 207 K N 0.886 121.109 120.400 -0.294 0.000 2.147 207 K HA -0.084 4.238 4.320 0.004 0.000 0.205 207 K C 0.978 177.491 176.600 -0.145 0.000 1.049 207 K CA 0.767 56.897 56.287 -0.263 0.000 0.936 207 K CB 0.134 32.465 32.500 -0.282 0.000 0.722 207 K HN -0.030 nan 8.250 nan 0.000 0.446 208 K N 0.000 120.332 120.400 -0.113 0.000 2.780 208 K HA 0.000 4.323 4.320 0.004 0.000 0.191 208 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 208 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543