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_A DATA FIRST_RESID 165 DATA SEQUENCE NNIHEMEIQL KDALEKNQQW LVYDQQREVY VKGLLAKIFE LEKKTE 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 165 N HA 0.000 nan 4.740 nan 0.000 0.220 165 N C 0.000 175.462 175.510 -0.081 0.000 1.280 165 N CA 0.000 52.953 53.050 -0.161 0.000 0.885 165 N CB 0.000 38.206 38.487 -0.468 0.000 1.341 166 N N 0.557 119.215 118.700 -0.069 0.000 2.333 166 N HA 0.096 4.831 4.740 -0.008 0.000 0.178 166 N C 1.810 177.316 175.510 -0.006 0.000 1.018 166 N CA 0.769 53.805 53.050 -0.025 0.000 0.882 166 N CB 0.164 38.638 38.487 -0.022 0.000 0.984 166 N HN 0.650 nan 8.380 nan 0.000 0.434 167 I N -1.542 119.008 120.570 -0.033 0.000 2.286 167 I HA -0.221 3.944 4.170 -0.008 0.000 0.248 167 I C 1.558 177.753 176.117 0.131 0.000 1.115 167 I CA 1.632 62.945 61.300 0.022 0.000 1.392 167 I CB -0.525 37.473 38.000 -0.002 0.000 1.065 167 I HN 0.192 nan 8.210 nan 0.000 0.418 168 H N 0.325 119.396 119.070 0.002 0.000 2.395 168 H HA -0.097 4.454 4.556 -0.008 0.000 0.299 168 H C 2.071 177.400 175.328 0.002 0.000 1.070 168 H CA 1.057 57.106 56.048 0.002 0.000 1.356 168 H CB 0.230 29.992 29.762 0.001 0.000 1.401 168 H HN 0.364 nan 8.280 nan 0.000 0.524 169 E N 1.148 121.424 120.200 0.127 0.000 2.150 169 E HA -0.128 4.216 4.350 -0.008 0.000 0.193 169 E C 2.067 178.697 176.600 0.050 0.000 0.985 169 E CA 0.952 57.392 56.400 0.068 0.000 0.814 169 E CB -0.048 29.678 29.700 0.042 0.000 0.752 169 E HN 0.408 nan 8.360 nan 0.000 0.466 170 M N -0.465 119.165 119.600 0.051 0.000 2.236 170 M HA -0.037 4.438 4.480 -0.008 0.000 0.266 170 M C 2.154 178.475 176.300 0.036 0.000 1.070 170 M CA 1.233 56.555 55.300 0.037 0.000 1.137 170 M CB 0.025 32.644 32.600 0.031 0.000 1.378 170 M HN 0.114 nan 8.290 nan 0.000 0.426 171 E N 0.748 120.976 120.200 0.047 0.000 2.107 171 E HA -0.109 4.236 4.350 -0.008 0.000 0.191 171 E C 1.809 178.418 176.600 0.016 0.000 0.982 171 E CA 0.779 57.198 56.400 0.031 0.000 0.809 171 E CB 0.093 29.814 29.700 0.035 0.000 0.756 171 E HN 0.447 nan 8.360 nan 0.000 0.459 172 I N 0.836 121.416 120.570 0.018 0.000 2.286 172 I HA -0.276 3.889 4.170 -0.008 0.000 0.248 172 I C 2.523 178.646 176.117 0.010 0.000 1.115 172 I CA 0.974 62.278 61.300 0.007 0.000 1.392 172 I CB -0.078 37.930 38.000 0.013 0.000 1.065 172 I HN 0.178 nan 8.210 nan 0.000 0.418 173 Q N 0.931 120.741 119.800 0.017 0.000 2.079 173 Q HA -0.208 4.127 4.340 -0.008 0.000 0.200 173 Q C 2.033 178.044 176.000 0.017 0.000 0.974 173 Q CA 1.687 57.501 55.803 0.018 0.000 0.840 173 Q CB -0.269 28.482 28.738 0.021 0.000 0.898 173 Q HN 0.417 nan 8.270 nan 0.000 0.430 174 L N 0.129 121.362 121.223 0.017 0.000 2.044 174 L HA -0.019 4.316 4.340 -0.008 0.000 0.205 174 L C 1.762 178.641 176.870 0.015 0.000 1.075 174 L CA 1.827 56.678 54.840 0.017 0.000 0.747 174 L CB -0.508 41.561 42.059 0.017 0.000 0.903 174 L HN 0.016 nan 8.230 nan 0.000 0.435 175 K N 0.031 120.438 120.400 0.011 0.000 2.103 175 K HA -0.206 4.109 4.320 -0.008 0.000 0.207 175 K C 1.886 178.492 176.600 0.009 0.000 1.048 175 K CA 1.626 57.917 56.287 0.007 0.000 0.930 175 K CB -0.535 31.964 32.500 -0.001 0.000 0.716 175 K HN 0.532 nan 8.250 nan 0.000 0.444 176 D N -0.282 120.124 120.400 0.010 0.000 2.097 176 D HA -0.111 4.524 4.640 -0.008 0.000 0.195 176 D C 1.678 177.991 176.300 0.021 0.000 0.989 176 D CA 1.516 55.522 54.000 0.010 0.000 0.827 176 D CB -0.103 40.703 40.800 0.010 0.000 0.966 176 D HN 0.168 nan 8.370 nan 0.000 0.456 177 A N 0.184 123.021 122.820 0.028 0.000 1.902 177 A HA -0.100 4.215 4.320 -0.008 0.000 0.217 177 A C 2.458 180.071 177.584 0.048 0.000 1.181 177 A CA 1.242 53.304 52.037 0.042 0.000 0.623 177 A CB -0.910 18.111 19.000 0.035 0.000 0.818 177 A HN 0.383 nan 8.150 nan 0.000 0.443 178 L N -0.829 120.416 121.223 0.035 0.000 2.046 178 L HA -0.222 4.113 4.340 -0.008 0.000 0.208 178 L C 2.692 179.585 176.870 0.040 0.000 1.077 178 L CA 1.927 56.789 54.840 0.036 0.000 0.747 178 L CB -0.583 41.490 42.059 0.025 0.000 0.896 178 L HN 0.647 nan 8.230 nan 0.000 0.432 179 E N 0.830 121.046 120.200 0.027 0.000 2.051 179 E HA -0.261 4.084 4.350 -0.008 0.000 0.192 179 E C 2.156 178.769 176.600 0.021 0.000 0.991 179 E CA 1.419 57.829 56.400 0.017 0.000 0.799 179 E CB 0.098 29.798 29.700 0.001 0.000 0.748 179 E HN 0.366 nan 8.360 nan 0.000 0.449 180 K N 0.075 120.496 120.400 0.035 0.000 2.097 180 K HA -0.092 4.223 4.320 -0.008 0.000 0.206 180 K C 1.984 178.683 176.600 0.165 0.000 1.049 180 K CA 1.297 57.614 56.287 0.050 0.000 0.933 180 K CB -0.023 32.523 32.500 0.076 0.000 0.717 180 K HN 0.119 nan 8.250 nan 0.000 0.442 181 N N 0.815 119.621 118.700 0.176 0.000 2.244 181 N HA -0.162 4.573 4.740 -0.008 0.000 0.183 181 N C 1.781 177.400 175.510 0.182 0.000 1.016 181 N CA 1.018 54.197 53.050 0.216 0.000 0.866 181 N CB -0.116 38.444 38.487 0.121 0.000 0.980 181 N HN 0.158 nan 8.380 nan 0.000 0.430 182 Q N 1.299 121.164 119.800 0.108 0.000 2.119 182 Q HA -0.016 4.319 4.340 -0.008 0.000 0.201 182 Q C 1.724 177.772 176.000 0.081 0.000 0.972 182 Q CA 1.418 57.270 55.803 0.083 0.000 0.847 182 Q CB -0.102 28.664 28.738 0.048 0.000 0.903 182 Q HN 0.418 nan 8.270 nan 0.000 0.433 183 Q N -1.411 118.414 119.800 0.042 0.000 2.079 183 Q HA -0.151 4.184 4.340 -0.008 0.000 0.200 183 Q C 1.798 177.801 176.000 0.006 0.000 0.974 183 Q CA 1.527 57.311 55.803 -0.032 0.000 0.840 183 Q CB -0.322 28.323 28.738 -0.155 0.000 0.898 183 Q HN 0.487 nan 8.270 nan 0.000 0.430 184 W N 0.605 121.912 121.300 0.012 0.000 2.358 184 W HA -0.190 4.465 4.660 -0.009 0.000 0.303 184 W C 2.048 178.628 176.519 0.101 0.000 1.208 184 W CA 0.390 57.757 57.345 0.037 0.000 1.274 184 W CB -0.165 29.301 29.460 0.010 0.000 1.138 184 W HN 0.193 nan 8.180 nan 0.000 0.515 185 L N -0.189 121.219 121.223 0.307 0.000 2.046 185 L HA -0.176 4.159 4.340 -0.008 0.000 0.208 185 L C 2.129 179.101 176.870 0.170 0.000 1.077 185 L CA 1.735 56.697 54.840 0.203 0.000 0.747 185 L CB -1.132 41.007 42.059 0.132 0.000 0.896 185 L HN -0.162 nan 8.230 nan 0.000 0.432 186 V N -1.013 118.988 119.914 0.145 0.000 2.295 186 V HA -0.346 3.769 4.120 -0.008 0.000 0.246 186 V C 2.263 178.442 176.094 0.141 0.000 1.049 186 V CA 2.201 64.567 62.300 0.109 0.000 1.024 186 V CB -0.846 31.021 31.823 0.074 0.000 0.648 186 V HN 0.634 nan 8.190 nan 0.000 0.447 187 Y N 1.181 121.498 120.300 0.029 0.000 2.128 187 Y HA -0.318 4.227 4.550 -0.007 0.000 0.284 187 Y C 2.408 178.356 175.900 0.081 0.000 1.154 187 Y CA 2.394 60.506 58.100 0.020 0.000 1.149 187 Y CB -0.276 38.162 38.460 -0.036 0.000 0.976 187 Y HN 0.414 nan 8.280 nan 0.000 0.505 188 D N -0.746 119.831 120.400 0.295 0.000 2.144 188 D HA -0.198 4.437 4.640 -0.008 0.000 0.199 188 D C 2.012 178.352 176.300 0.068 0.000 0.984 188 D CA 1.572 55.678 54.000 0.177 0.000 0.834 188 D CB -0.080 40.860 40.800 0.233 0.000 0.955 188 D HN 0.511 nan 8.370 nan 0.000 0.465 189 Q N -0.489 119.354 119.800 0.072 0.000 2.124 189 Q HA -0.176 4.159 4.340 -0.008 0.000 0.202 189 Q C 2.311 178.319 176.000 0.013 0.000 0.977 189 Q CA 1.156 56.985 55.803 0.042 0.000 0.850 189 Q CB -0.037 28.728 28.738 0.046 0.000 0.901 189 Q HN 0.479 nan 8.270 nan 0.000 0.429 190 Q N 0.091 119.881 119.800 -0.017 0.000 2.119 190 Q HA -0.156 4.179 4.340 -0.008 0.000 0.201 190 Q C 2.069 178.035 176.000 -0.058 0.000 0.972 190 Q CA 1.048 56.823 55.803 -0.047 0.000 0.847 190 Q CB -0.135 28.549 28.738 -0.090 0.000 0.903 190 Q HN 0.227 nan 8.270 nan 0.000 0.433 191 R N 0.853 121.282 120.500 -0.119 0.000 2.081 191 R HA -0.167 4.168 4.340 -0.008 0.000 0.235 191 R C 1.832 178.167 176.300 0.058 0.000 1.131 191 R CA 1.254 57.314 56.100 -0.067 0.000 0.960 191 R CB 0.099 30.331 30.300 -0.113 0.000 0.856 191 R HN 0.133 nan 8.270 nan 0.000 0.436 192 E N 0.194 120.414 120.200 0.035 0.000 2.110 192 E HA -0.146 4.199 4.350 -0.008 0.000 0.193 192 E C 2.048 178.673 176.600 0.043 0.000 0.988 192 E CA 1.219 57.643 56.400 0.040 0.000 0.804 192 E CB -0.175 29.542 29.700 0.029 0.000 0.745 192 E HN 0.234 nan 8.360 nan 0.000 0.458 193 V N 0.729 120.671 119.914 0.048 0.000 2.307 193 V HA -0.259 3.856 4.120 -0.008 0.000 0.245 193 V C 2.214 178.355 176.094 0.078 0.000 1.045 193 V CA 1.779 64.107 62.300 0.048 0.000 1.024 193 V CB -0.652 31.196 31.823 0.043 0.000 0.651 193 V HN 0.237 nan 8.190 nan 0.000 0.449 194 Y N 0.644 120.921 120.300 -0.037 0.000 2.165 194 Y HA -0.238 4.308 4.550 -0.007 0.000 0.286 194 Y C 2.365 178.251 175.900 -0.023 0.000 1.155 194 Y CA 1.837 59.916 58.100 -0.035 0.000 1.164 194 Y CB -0.372 38.055 38.460 -0.054 0.000 0.978 194 Y HN 0.047 nan 8.280 nan 0.000 0.513 195 V N 0.555 120.488 119.914 0.032 0.000 2.343 195 V HA -0.319 3.796 4.120 -0.008 0.000 0.247 195 V C 2.257 178.303 176.094 -0.081 0.000 1.051 195 V CA 2.281 64.550 62.300 -0.052 0.000 1.036 195 V CB -0.550 31.284 31.823 0.018 0.000 0.654 195 V HN 0.346 nan 8.190 nan 0.000 0.451 196 K N 0.131 120.503 120.400 -0.046 0.000 2.103 196 K HA -0.130 4.185 4.320 -0.008 0.000 0.207 196 K C 2.224 178.781 176.600 -0.071 0.000 1.048 196 K CA 1.457 57.715 56.287 -0.048 0.000 0.930 196 K CB -0.607 31.876 32.500 -0.028 0.000 0.716 196 K HN 0.570 nan 8.250 nan 0.000 0.444 197 G N 1.273 110.012 108.800 -0.101 0.000 2.402 197 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.216 197 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.216 197 G C 1.469 176.275 174.900 -0.158 0.000 1.162 197 G CA 0.454 45.482 45.100 -0.120 0.000 0.777 197 G HN 0.080 nan 8.290 nan 0.000 0.539 198 L N -0.113 120.964 121.223 -0.244 0.000 2.027 198 L HA 0.007 4.342 4.340 -0.008 0.000 0.206 198 L C 2.909 179.723 176.870 -0.094 0.000 1.074 198 L CA 0.613 55.327 54.840 -0.210 0.000 0.745 198 L CB -0.488 41.414 42.059 -0.261 0.000 0.898 198 L HN 0.177 nan 8.230 nan 0.000 0.433 199 L N -0.254 120.927 121.223 -0.070 0.000 2.083 199 L HA -0.193 4.142 4.340 -0.008 0.000 0.209 199 L C 2.862 179.744 176.870 0.020 0.000 1.083 199 L CA 1.096 55.924 54.840 -0.020 0.000 0.752 199 L CB -0.685 41.357 42.059 -0.029 0.000 0.899 199 L HN 0.251 nan 8.230 nan 0.000 0.433 200 A N 0.007 122.827 122.820 -0.000 0.000 1.898 200 A HA -0.224 4.091 4.320 -0.008 0.000 0.216 200 A C 2.300 179.936 177.584 0.087 0.000 1.181 200 A CA 1.761 53.825 52.037 0.045 0.000 0.620 200 A CB -0.329 18.675 19.000 0.007 0.000 0.819 200 A HN 0.202 nan 8.150 nan 0.000 0.442 201 K N 0.328 120.742 120.400 0.023 0.000 2.057 201 K HA -0.004 4.311 4.320 -0.008 0.000 0.207 201 K C 1.578 178.194 176.600 0.027 0.000 1.049 201 K CA 1.530 57.825 56.287 0.013 0.000 0.931 201 K CB -0.559 31.924 32.500 -0.028 0.000 0.714 201 K HN 0.498 nan 8.250 nan 0.000 0.440 202 I N -0.113 120.477 120.570 0.034 0.000 2.179 202 I HA -0.236 3.929 4.170 -0.008 0.000 0.242 202 I C 2.045 178.203 176.117 0.067 0.000 1.088 202 I CA 1.149 62.471 61.300 0.037 0.000 1.357 202 I CB -0.295 37.727 38.000 0.037 0.000 1.051 202 I HN 0.130 nan 8.210 nan 0.000 0.409 203 F N 1.856 121.790 119.950 -0.026 0.000 2.069 203 F HA -0.288 4.239 4.527 -0.001 0.000 0.298 203 F C 2.583 178.372 175.800 -0.018 0.000 1.113 203 F CA 2.253 60.241 58.000 -0.020 0.000 1.214 203 F CB -0.406 38.582 39.000 -0.020 0.000 0.978 203 F HN 0.102 nan 8.300 nan 0.000 0.474 204 E N 0.008 120.212 120.200 0.007 0.000 2.058 204 E HA -0.249 4.096 4.350 -0.008 0.000 0.194 204 E C 2.153 178.671 176.600 -0.137 0.000 0.997 204 E CA 1.598 57.944 56.400 -0.089 0.000 0.801 204 E CB -0.354 29.360 29.700 0.023 0.000 0.746 204 E HN 0.364 nan 8.360 nan 0.000 0.450 205 L N 1.523 122.698 121.223 -0.081 0.000 2.046 205 L HA -0.137 4.198 4.340 -0.008 0.000 0.208 205 L C 2.152 178.960 176.870 -0.102 0.000 1.077 205 L CA 1.774 56.571 54.840 -0.073 0.000 0.747 205 L CB -0.758 41.277 42.059 -0.040 0.000 0.896 205 L HN 0.210 nan 8.230 nan 0.000 0.432 206 E N -0.498 119.624 120.200 -0.130 0.000 2.153 206 E HA -0.238 4.106 4.350 -0.008 0.000 0.194 206 E C 2.005 178.495 176.600 -0.183 0.000 0.988 206 E CA 1.260 57.579 56.400 -0.135 0.000 0.811 206 E CB -0.015 29.614 29.700 -0.119 0.000 0.746 206 E HN 0.589 nan 8.360 nan 0.000 0.466 207 K N 1.037 121.264 120.400 -0.289 0.000 2.186 207 K HA -0.049 4.266 4.320 -0.008 0.000 0.202 207 K C 2.030 178.533 176.600 -0.160 0.000 1.052 207 K CA 0.871 56.998 56.287 -0.266 0.000 0.965 207 K CB 0.004 32.260 32.500 -0.407 0.000 0.746 207 K HN -0.122 nan 8.250 nan 0.000 0.457 208 K N 1.682 121.998 120.400 -0.140 0.000 2.057 208 K HA -0.117 4.198 4.320 -0.008 0.000 0.206 208 K C 2.022 178.581 176.600 -0.068 0.000 1.050 208 K CA 2.010 58.245 56.287 -0.088 0.000 0.935 208 K CB -0.134 32.324 32.500 -0.071 0.000 0.715 208 K HN 0.375 nan 8.250 nan 0.000 0.439 209 T N -1.907 112.606 114.554 -0.069 0.000 3.067 209 T HA 0.085 4.430 4.350 -0.008 0.000 0.257 209 T C -0.200 174.470 174.700 -0.050 0.000 1.105 209 T CA 0.061 62.131 62.100 -0.051 0.000 1.104 209 T CB -0.201 68.641 68.868 -0.043 0.000 0.925 209 T HN 0.414 nan 8.240 nan 0.000 0.498 210 E N 0.000 120.161 120.200 -0.066 0.000 2.725 210 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 210 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 210 E CB 0.000 29.673 29.700 -0.044 0.000 0.812 210 E HN 0.000 nan 8.360 nan 0.000 0.440