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 3a03_1_A DATA FIRST_RESID 164 DATA SEQUENCE FSRSQVLELE RRFLRQKYLA SAERAALAKA LRMTDAQVKT WFQNRRTKWR DATA SEQUENCE RQT 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 164 F HA 0.000 nan 4.527 nan 0.000 0.279 164 F C 0.000 175.792 175.800 -0.013 0.000 0.967 164 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 164 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 165 S N 0.682 116.487 115.700 0.175 0.000 2.589 165 S HA 0.364 4.834 4.470 -0.000 0.000 0.265 165 S C 1.064 175.702 174.600 0.063 0.000 1.342 165 S CA -0.389 57.859 58.200 0.080 0.000 1.005 165 S CB 1.046 64.276 63.200 0.050 0.000 0.909 165 S HN 0.726 nan 8.310 nan 0.000 0.555 166 R N 0.855 121.377 120.500 0.037 0.000 2.103 166 R HA -0.114 4.226 4.340 -0.000 0.000 0.242 166 R C 2.741 179.042 176.300 0.002 0.000 1.142 166 R CA 1.729 57.844 56.100 0.024 0.000 0.960 166 R CB -0.899 29.410 30.300 0.016 0.000 0.858 166 R HN 0.765 nan 8.270 nan 0.000 0.439 167 S N 0.461 116.157 115.700 -0.007 0.000 2.355 167 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 167 S C 1.908 176.469 174.600 -0.065 0.000 1.031 167 S CA 1.256 59.439 58.200 -0.029 0.000 0.993 167 S CB -0.000 63.186 63.200 -0.023 0.000 0.859 167 S HN 0.320 nan 8.310 nan 0.000 0.453 168 Q N 0.090 119.852 119.800 -0.065 0.000 2.061 168 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 168 Q C 2.301 178.146 176.000 -0.257 0.000 0.984 168 Q CA 1.961 57.673 55.803 -0.151 0.000 0.846 168 Q CB -0.401 28.270 28.738 -0.112 0.000 0.902 168 Q HN 0.464 nan 8.270 nan 0.000 0.421 169 V N 1.147 120.968 119.914 -0.154 0.000 2.343 169 V HA -0.264 3.855 4.120 -0.000 0.000 0.247 169 V C 2.210 178.198 176.094 -0.177 0.000 1.051 169 V CA 1.570 63.763 62.300 -0.177 0.000 1.036 169 V CB -0.563 31.287 31.823 0.044 0.000 0.654 169 V HN 0.358 nan 8.190 nan 0.000 0.451 170 L N -0.389 120.777 121.223 -0.096 0.000 2.046 170 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 170 L C 2.751 179.559 176.870 -0.103 0.000 1.077 170 L CA 1.378 56.179 54.840 -0.066 0.000 0.747 170 L CB -0.678 41.361 42.059 -0.034 0.000 0.896 170 L HN 0.340 nan 8.230 nan 0.000 0.432 171 E N 0.265 120.379 120.200 -0.144 0.000 2.106 171 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 171 E C 2.361 178.838 176.600 -0.204 0.000 0.984 171 E CA 0.964 57.279 56.400 -0.141 0.000 0.806 171 E CB -0.251 29.370 29.700 -0.131 0.000 0.750 171 E HN 0.484 nan 8.360 nan 0.000 0.458 172 L N 1.182 122.151 121.223 -0.424 0.000 2.046 172 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 172 L C 2.405 179.019 176.870 -0.427 0.000 1.077 172 L CA 1.126 55.532 54.840 -0.722 0.000 0.747 172 L CB -0.345 40.601 42.059 -1.856 0.000 0.896 172 L HN 0.020 nan 8.230 nan 0.000 0.432 173 E N 0.098 120.164 120.200 -0.224 0.000 2.110 173 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 173 E C 2.309 178.972 176.600 0.105 0.000 0.988 173 E CA 0.927 57.379 56.400 0.087 0.000 0.804 173 E CB -0.173 29.581 29.700 0.092 0.000 0.745 173 E HN 0.447 nan 8.360 nan 0.000 0.458 174 R N 0.514 121.031 120.500 0.028 0.000 2.081 174 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 174 R C 2.404 178.748 176.300 0.072 0.000 1.131 174 R CA 1.175 57.299 56.100 0.039 0.000 0.960 174 R CB -0.190 30.113 30.300 0.004 0.000 0.856 174 R HN -0.052 nan 8.270 nan 0.000 0.436 175 R N 0.533 121.094 120.500 0.101 0.000 2.073 175 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 175 R C 1.874 178.327 176.300 0.255 0.000 1.120 175 R CA 1.258 57.461 56.100 0.172 0.000 0.967 175 R CB -0.850 29.600 30.300 0.250 0.000 0.862 175 R HN 0.132 nan 8.270 nan 0.000 0.436 176 F N 0.193 120.236 119.950 0.154 0.000 2.171 176 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 176 F C 1.744 177.537 175.800 -0.010 0.000 1.090 176 F CA 1.245 59.311 58.000 0.111 0.000 1.293 176 F CB -0.458 38.531 39.000 -0.018 0.000 1.013 176 F HN 0.141 nan 8.300 nan 0.000 0.486 177 L N 0.984 122.257 121.223 0.082 0.000 2.043 177 L HA -0.223 4.116 4.340 -0.000 0.000 0.212 177 L C 2.427 179.212 176.870 -0.142 0.000 1.075 177 L CA 1.865 56.680 54.840 -0.041 0.000 0.752 177 L CB -0.793 41.289 42.059 0.039 0.000 0.891 177 L HN 0.101 nan 8.230 nan 0.000 0.432 178 R N -1.177 119.275 120.500 -0.081 0.000 2.062 178 R HA 0.029 4.369 4.340 -0.000 0.000 0.229 178 R C 0.323 176.548 176.300 -0.125 0.000 1.128 178 R CA 0.852 56.904 56.100 -0.079 0.000 0.960 178 R CB -0.106 30.177 30.300 -0.027 0.000 0.855 178 R HN 0.436 nan 8.270 nan 0.000 0.432 179 Q N -0.004 119.716 119.800 -0.135 0.000 2.275 179 Q HA 0.225 4.564 4.340 -0.000 0.000 0.266 179 Q C -0.162 175.698 176.000 -0.233 0.000 1.002 179 Q CA -0.438 55.284 55.803 -0.135 0.000 0.761 179 Q CB 2.228 30.939 28.738 -0.045 0.000 1.255 179 Q HN -0.115 nan 8.270 nan 0.000 0.446 180 K N 1.114 121.253 120.400 -0.435 0.000 2.296 180 K HA 0.032 4.351 4.320 -0.000 0.000 0.200 180 K C -0.145 176.257 176.600 -0.330 0.000 1.048 180 K CA 1.085 56.926 56.287 -0.743 0.000 0.966 180 K CB 0.367 32.209 32.500 -1.096 0.000 0.754 180 K HN 0.474 nan 8.250 nan 0.000 0.466 181 Y N -0.075 120.193 120.300 -0.053 0.000 2.462 181 Y HA 0.357 4.907 4.550 -0.000 0.000 0.346 181 Y C -0.220 175.596 175.900 -0.140 0.000 0.976 181 Y CA -1.269 56.813 58.100 -0.029 0.000 1.044 181 Y CB 1.476 39.929 38.460 -0.011 0.000 1.230 181 Y HN -0.281 nan 8.280 nan 0.000 0.455 182 L N 2.053 123.218 121.223 -0.096 0.000 2.330 182 L HA 0.811 5.151 4.340 -0.000 0.000 0.271 182 L C 0.216 177.038 176.870 -0.079 0.000 1.013 182 L CA -0.871 53.864 54.840 -0.176 0.000 0.816 182 L CB 1.604 43.416 42.059 -0.413 0.000 1.287 182 L HN 0.794 nan 8.230 nan 0.000 0.435 183 A N 0.703 123.483 122.820 -0.067 0.000 2.346 183 A HA 0.375 4.694 4.320 -0.000 0.000 0.252 183 A C 1.419 178.972 177.584 -0.051 0.000 1.089 183 A CA 0.589 52.599 52.037 -0.044 0.000 0.797 183 A CB 0.257 19.234 19.000 -0.038 0.000 1.047 183 A HN 0.827 nan 8.150 nan 0.000 0.494 184 S N 0.374 116.056 115.700 -0.030 0.000 2.359 184 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 184 S C 2.021 176.602 174.600 -0.032 0.000 1.035 184 S CA 2.140 60.326 58.200 -0.024 0.000 1.018 184 S CB -0.597 62.597 63.200 -0.010 0.000 0.876 184 S HN 1.263 nan 8.310 nan 0.000 0.448 185 A N 0.798 123.600 122.820 -0.031 0.000 1.972 185 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 185 A C 1.986 179.545 177.584 -0.042 0.000 1.169 185 A CA 1.627 53.645 52.037 -0.030 0.000 0.635 185 A CB -0.654 18.331 19.000 -0.025 0.000 0.810 185 A HN 0.742 nan 8.150 nan 0.000 0.446 186 E N -0.519 119.647 120.200 -0.057 0.000 2.106 186 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 186 E C 2.307 178.850 176.600 -0.095 0.000 0.984 186 E CA 0.841 57.196 56.400 -0.075 0.000 0.806 186 E CB -0.151 29.494 29.700 -0.092 0.000 0.750 186 E HN 0.524 nan 8.360 nan 0.000 0.458 187 R N 0.495 120.931 120.500 -0.107 0.000 2.096 187 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 187 R C 2.372 178.639 176.300 -0.056 0.000 1.127 187 R CA 1.082 57.119 56.100 -0.104 0.000 0.968 187 R CB -0.278 29.968 30.300 -0.088 0.000 0.861 187 R HN 0.100 nan 8.270 nan 0.000 0.440 188 A N 1.292 124.088 122.820 -0.040 0.000 1.902 188 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 188 A C 2.370 179.936 177.584 -0.030 0.000 1.181 188 A CA 1.643 53.664 52.037 -0.026 0.000 0.623 188 A CB -0.541 18.448 19.000 -0.019 0.000 0.818 188 A HN 0.386 nan 8.150 nan 0.000 0.443 189 A N -0.675 122.124 122.820 -0.036 0.000 1.898 189 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 189 A C 2.127 179.688 177.584 -0.039 0.000 1.181 189 A CA 1.666 53.682 52.037 -0.034 0.000 0.620 189 A CB -0.575 18.404 19.000 -0.034 0.000 0.819 189 A HN 0.598 nan 8.150 nan 0.000 0.442 190 L N -0.279 120.915 121.223 -0.049 0.000 2.056 190 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 190 L C 2.713 179.548 176.870 -0.059 0.000 1.078 190 L CA 1.973 56.781 54.840 -0.053 0.000 0.749 190 L CB -0.745 41.282 42.059 -0.054 0.000 0.901 190 L HN 0.353 nan 8.230 nan 0.000 0.433 191 A N -0.431 122.358 122.820 -0.052 0.000 1.892 191 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 191 A C 2.470 180.030 177.584 -0.041 0.000 1.188 191 A CA 2.279 54.286 52.037 -0.050 0.000 0.631 191 A CB -0.700 18.284 19.000 -0.027 0.000 0.822 191 A HN 0.506 nan 8.150 nan 0.000 0.447 192 K N -0.512 119.870 120.400 -0.031 0.000 2.057 192 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 192 K C 2.135 178.717 176.600 -0.030 0.000 1.049 192 K CA 1.252 57.524 56.287 -0.024 0.000 0.931 192 K CB -0.341 32.148 32.500 -0.019 0.000 0.714 192 K HN 0.366 nan 8.250 nan 0.000 0.440 193 A N 0.883 123.681 122.820 -0.037 0.000 1.972 193 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 193 A C 1.815 179.370 177.584 -0.049 0.000 1.169 193 A CA 1.114 53.128 52.037 -0.039 0.000 0.635 193 A CB -0.275 18.701 19.000 -0.040 0.000 0.810 193 A HN 0.346 nan 8.150 nan 0.000 0.446 194 L N -1.952 119.231 121.223 -0.067 0.000 2.640 194 L HA 0.211 4.551 4.340 -0.000 0.000 0.230 194 L C 0.072 176.899 176.870 -0.072 0.000 1.123 194 L CA -0.257 54.529 54.840 -0.089 0.000 0.900 194 L CB -0.011 41.959 42.059 -0.150 0.000 1.146 194 L HN 0.331 nan 8.230 nan 0.000 0.484 195 R N 0.561 121.034 120.500 -0.045 0.000 3.201 195 R HA -0.129 4.211 4.340 -0.000 0.000 0.254 195 R C -0.622 175.673 176.300 -0.009 0.000 0.978 195 R CA 0.608 56.697 56.100 -0.018 0.000 0.661 195 R CB -1.701 28.596 30.300 -0.004 0.000 1.170 195 R HN 0.353 nan 8.270 nan 0.000 0.430 196 M N -0.745 118.839 119.600 -0.027 0.000 2.631 196 M HA 0.318 4.798 4.480 -0.000 0.000 0.288 196 M C 0.695 177.002 176.300 0.011 0.000 1.260 196 M CA -0.829 54.462 55.300 -0.014 0.000 0.842 196 M CB 2.388 34.906 32.600 -0.137 0.000 1.743 196 M HN 0.214 nan 8.290 nan 0.000 0.461 197 T N -3.261 111.323 114.554 0.050 0.000 2.874 197 T HA 0.229 4.579 4.350 -0.000 0.000 0.281 197 T C 0.363 175.086 174.700 0.039 0.000 0.994 197 T CA -0.662 61.466 62.100 0.047 0.000 1.015 197 T CB 0.723 69.632 68.868 0.067 0.000 1.028 197 T HN 0.567 nan 8.240 nan 0.000 0.523 198 D N 1.265 121.685 120.400 0.033 0.000 2.123 198 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 198 D C 2.328 178.663 176.300 0.057 0.000 0.992 198 D CA 1.792 55.811 54.000 0.031 0.000 0.833 198 D CB -0.824 39.990 40.800 0.023 0.000 0.954 198 D HN 0.759 nan 8.370 nan 0.000 0.455 199 A N 0.679 123.542 122.820 0.070 0.000 1.933 199 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 199 A C 2.135 179.800 177.584 0.134 0.000 1.175 199 A CA 1.451 53.543 52.037 0.092 0.000 0.628 199 A CB -0.614 18.436 19.000 0.083 0.000 0.814 199 A HN 0.219 nan 8.150 nan 0.000 0.444 200 Q N -0.517 119.372 119.800 0.148 0.000 2.096 200 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 200 Q C 2.125 178.233 176.000 0.181 0.000 0.982 200 Q CA 1.772 57.707 55.803 0.220 0.000 0.850 200 Q CB -0.378 28.514 28.738 0.257 0.000 0.901 200 Q HN 0.500 nan 8.270 nan 0.000 0.422 201 V N 1.109 121.087 119.914 0.107 0.000 2.358 201 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 201 V C 2.247 178.537 176.094 0.328 0.000 1.047 201 V CA 1.890 64.294 62.300 0.173 0.000 1.035 201 V CB -0.524 31.346 31.823 0.078 0.000 0.658 201 V HN 0.317 nan 8.190 nan 0.000 0.452 202 K N -0.157 120.366 120.400 0.205 0.000 2.032 202 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 202 K C 2.211 178.960 176.600 0.249 0.000 1.048 202 K CA 2.146 58.553 56.287 0.200 0.000 0.927 202 K CB -0.344 32.230 32.500 0.124 0.000 0.712 202 K HN 0.484 nan 8.250 nan 0.000 0.441 203 T N -0.106 114.583 114.554 0.225 0.000 2.746 203 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 203 T C 1.132 175.954 174.700 0.204 0.000 1.039 203 T CA 1.465 63.680 62.100 0.192 0.000 1.142 203 T CB -0.361 68.618 68.868 0.186 0.000 0.866 203 T HN 0.502 nan 8.240 nan 0.000 0.444 204 W N 0.782 122.152 121.300 0.117 0.000 2.335 204 W HA -0.130 4.530 4.660 0.001 0.000 0.311 204 W C 1.629 178.101 176.519 -0.078 0.000 1.213 204 W CA 1.039 58.397 57.345 0.022 0.000 1.274 204 W CB -0.496 28.922 29.460 -0.071 0.000 1.148 204 W HN 0.175 nan 8.180 nan 0.000 0.498 205 F N 0.656 120.746 119.950 0.234 0.000 2.186 205 F HA -0.207 4.319 4.527 -0.000 0.000 0.299 205 F C 2.564 178.310 175.800 -0.090 0.000 1.090 205 F CA 2.100 60.153 58.000 0.089 0.000 1.307 205 F CB -0.972 38.155 39.000 0.213 0.000 1.019 205 F HN -0.060 nan 8.300 nan 0.000 0.489 206 Q N -0.059 119.818 119.800 0.128 0.000 2.061 206 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 206 Q C 1.943 177.893 176.000 -0.084 0.000 0.984 206 Q CA 1.660 57.491 55.803 0.047 0.000 0.846 206 Q CB -0.310 28.472 28.738 0.074 0.000 0.902 206 Q HN 0.340 nan 8.270 nan 0.000 0.421 207 N N 0.256 118.841 118.700 -0.191 0.000 2.244 207 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 207 N C 1.654 176.885 175.510 -0.464 0.000 1.016 207 N CA 0.916 53.795 53.050 -0.284 0.000 0.866 207 N CB -0.168 38.142 38.487 -0.296 0.000 0.980 207 N HN 0.063 nan 8.380 nan 0.000 0.430 208 R N 1.593 121.615 120.500 -0.798 0.000 2.092 208 R HA 0.129 4.469 4.340 -0.000 0.000 0.231 208 R C 1.994 177.929 176.300 -0.608 0.000 1.119 208 R CA 1.134 56.586 56.100 -1.081 0.000 0.970 208 R CB -0.133 28.960 30.300 -2.012 0.000 0.864 208 R HN 0.154 nan 8.270 nan 0.000 0.440 209 R N -1.025 119.336 120.500 -0.233 0.000 2.092 209 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 209 R C 2.008 178.431 176.300 0.204 0.000 1.119 209 R CA 1.836 58.075 56.100 0.232 0.000 0.970 209 R CB -0.358 30.075 30.300 0.221 0.000 0.864 209 R HN 0.252 nan 8.270 nan 0.000 0.440 210 T N 1.130 115.694 114.554 0.017 0.000 2.720 210 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 210 T C 1.714 176.399 174.700 -0.025 0.000 1.037 210 T CA 1.501 63.595 62.100 -0.009 0.000 1.144 210 T CB -0.090 68.749 68.868 -0.049 0.000 0.864 210 T HN 0.295 nan 8.240 nan 0.000 0.444 211 K N -0.383 119.969 120.400 -0.080 0.000 2.026 211 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 211 K C 2.190 178.818 176.600 0.046 0.000 1.048 211 K CA 1.566 57.812 56.287 -0.069 0.000 0.929 211 K CB -0.321 32.076 32.500 -0.171 0.000 0.713 211 K HN 0.458 nan 8.250 nan 0.000 0.439 212 W N 1.997 123.244 121.300 -0.088 0.000 2.338 212 W HA -0.175 4.485 4.660 0.000 0.000 0.304 212 W C 1.762 178.298 176.519 0.029 0.000 1.212 212 W CA 1.750 59.117 57.345 0.037 0.000 1.264 212 W CB -0.215 29.376 29.460 0.218 0.000 1.142 212 W HN -0.002 nan 8.180 nan 0.000 0.512 213 R N -0.328 120.085 120.500 -0.144 0.000 2.075 213 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 213 R C 2.297 178.480 176.300 -0.194 0.000 1.126 213 R CA 1.621 57.518 56.100 -0.338 0.000 0.963 213 R CB -0.596 29.573 30.300 -0.217 0.000 0.858 213 R HN -0.019 nan 8.270 nan 0.000 0.435 214 R N 1.327 121.768 120.500 -0.098 0.000 2.096 214 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 214 R C 1.668 177.931 176.300 -0.060 0.000 1.127 214 R CA 1.730 57.788 56.100 -0.070 0.000 0.968 214 R CB -0.081 30.190 30.300 -0.048 0.000 0.861 214 R HN 0.298 nan 8.270 nan 0.000 0.440 215 Q N -0.548 119.227 119.800 -0.042 0.000 2.408 215 Q HA 0.089 4.428 4.340 -0.000 0.000 0.205 215 Q C 0.068 176.057 176.000 -0.018 0.000 0.919 215 Q CA 0.965 56.761 55.803 -0.011 0.000 0.932 215 Q CB 0.785 29.542 28.738 0.033 0.000 1.058 215 Q HN 0.452 nan 8.270 nan 0.000 0.517 216 T N 0.000 114.506 114.554 -0.080 0.000 0.000 216 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 216 T CA 0.000 62.050 62.100 -0.084 0.000 0.000 216 T CB 0.000 68.820 68.868 -0.080 0.000 0.000 216 T HN 0.000 nan 8.240 nan 0.000 0.000