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 1nay_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPPGPPGPPG PPGPPGPPGP PGPPGPPGSG YIPEAPRDGQ AYVRKDGEWV DATA SEQUENCE LLSTFL 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 106 G C 0.000 174.900 174.900 -0.000 0.000 0.946 106 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 107 P HA 0.528 nan 4.420 nan 0.000 0.274 107 P C -2.481 174.819 177.300 -0.000 0.000 1.231 107 P CA -0.747 62.353 63.100 -0.000 0.000 0.790 107 P CB 0.203 31.903 31.700 -0.000 0.000 0.951 108 P HA 0.204 nan 4.420 nan 0.000 0.269 108 P C 0.530 177.830 177.300 -0.000 0.000 1.209 108 P CA -0.029 63.071 63.100 -0.000 0.000 0.776 108 P CB 0.150 31.850 31.700 -0.000 0.000 0.876 109 G N 2.709 111.509 108.800 -0.000 0.000 2.690 109 G HA2 0.266 4.226 3.960 0.000 0.000 0.239 109 G HA3 0.266 4.226 3.960 0.000 0.000 0.239 109 G C -2.021 172.879 174.900 -0.000 0.000 1.233 109 G CA -0.688 44.412 45.100 -0.000 0.000 0.847 109 G HN 0.456 nan 8.290 nan 0.000 0.588 110 P HA 0.306 nan 4.420 nan 0.000 0.277 110 P C -2.427 174.873 177.300 -0.000 0.000 1.240 110 P CA -1.077 62.023 63.100 -0.000 0.000 0.798 110 P CB 0.112 31.812 31.700 -0.000 0.000 0.979 111 P HA 0.083 nan 4.420 nan 0.000 0.266 111 P C 0.555 177.855 177.300 -0.000 0.000 1.180 111 P CA 0.409 63.509 63.100 -0.000 0.000 0.765 111 P CB -0.021 31.679 31.700 -0.000 0.000 0.806 112 G N 2.460 111.260 108.800 -0.000 0.000 2.562 112 G HA2 0.454 4.414 3.960 0.000 0.000 0.275 112 G HA3 0.454 4.414 3.960 0.000 0.000 0.275 112 G C -2.262 172.638 174.900 0.000 0.000 1.196 112 G CA -0.923 44.177 45.100 0.000 0.000 0.908 112 G HN 0.364 nan 8.290 nan 0.000 0.524 113 P HA 0.214 nan 4.420 nan 0.000 0.271 113 P C -1.884 175.416 177.300 0.000 0.000 1.233 113 P CA -0.666 62.434 63.100 0.000 0.000 0.789 113 P CB 0.087 31.787 31.700 0.000 0.000 0.951 114 P HA 0.177 nan 4.420 nan 0.000 0.276 114 P C 0.076 177.376 177.300 0.000 0.000 1.252 114 P CA -0.303 62.797 63.100 0.000 0.000 0.802 114 P CB 0.499 32.199 31.700 0.000 0.000 1.035 115 G N 1.412 110.212 108.800 0.000 0.000 2.664 115 G HA2 0.330 4.290 3.960 0.000 0.000 0.242 115 G HA3 0.330 4.290 3.960 0.000 0.000 0.242 115 G C -1.808 173.092 174.900 0.000 0.000 1.225 115 G CA -0.678 44.422 45.100 0.000 0.000 0.849 115 G HN 0.507 nan 8.290 nan 0.000 0.581 116 P HA 0.327 nan 4.420 nan 0.000 0.277 116 P C -2.338 174.962 177.300 0.000 0.000 1.276 116 P CA -0.922 62.178 63.100 0.000 0.000 0.788 116 P CB -0.303 31.397 31.700 0.000 0.000 1.114 117 P HA 0.230 nan 4.420 nan 0.000 0.271 117 P C 0.291 177.591 177.300 0.000 0.000 1.244 117 P CA -0.058 63.042 63.100 0.000 0.000 0.793 117 P CB -0.158 31.542 31.700 0.000 0.000 0.984 118 G N 0.574 109.374 108.800 0.000 0.000 2.528 118 G HA2 0.496 4.456 3.960 0.000 0.000 0.289 118 G HA3 0.496 4.456 3.960 0.000 0.000 0.289 118 G C -2.211 172.689 174.900 0.000 0.000 1.192 118 G CA -0.858 44.242 45.100 0.000 0.000 0.921 118 G HN 0.460 nan 8.290 nan 0.000 0.512 119 P HA 0.325 nan 4.420 nan 0.000 0.274 119 P C -2.460 174.840 177.300 0.000 0.000 1.231 119 P CA -0.887 62.213 63.100 0.000 0.000 0.790 119 P CB 0.239 31.939 31.700 0.000 0.000 0.951 120 P HA 0.146 nan 4.420 nan 0.000 0.267 120 P C 0.623 177.923 177.300 0.000 0.000 1.201 120 P CA 0.118 63.218 63.100 0.000 0.000 0.775 120 P CB 0.054 31.754 31.700 0.000 0.000 0.854 121 G N 1.530 110.330 108.800 0.000 0.000 2.535 121 G HA2 0.483 4.443 3.960 0.000 0.000 0.282 121 G HA3 0.483 4.443 3.960 0.000 0.000 0.282 121 G C -2.219 172.681 174.900 0.000 0.000 1.350 121 G CA -0.751 44.349 45.100 0.000 0.000 1.039 121 G HN 0.479 nan 8.290 nan 0.000 0.509 122 P HA 0.410 nan 4.420 nan 0.000 0.284 122 P C -2.467 174.833 177.300 -0.000 0.000 1.258 122 P CA -0.975 62.125 63.100 -0.000 0.000 0.824 122 P CB 0.701 32.401 31.700 -0.000 0.000 1.038 123 P HA 0.217 nan 4.420 nan 0.000 0.271 123 P C 0.459 177.759 177.300 0.000 0.000 1.238 123 P CA -0.066 63.034 63.100 0.000 0.000 0.794 123 P CB -0.037 31.663 31.700 0.000 0.000 0.959 124 G N 0.679 109.480 108.800 0.000 0.000 2.599 124 G HA2 0.400 4.360 3.960 0.000 0.000 0.264 124 G HA3 0.400 4.360 3.960 0.000 0.000 0.264 124 G C -1.976 172.924 174.900 -0.000 0.000 1.200 124 G CA -0.743 44.357 45.100 0.000 0.000 0.896 124 G HN 0.477 nan 8.290 nan 0.000 0.536 125 P HA 0.238 nan 4.420 nan 0.000 0.272 125 P C -2.441 174.859 177.300 -0.000 0.000 1.254 125 P CA -0.738 62.362 63.100 -0.000 0.000 0.795 125 P CB -0.467 31.233 31.700 -0.000 0.000 1.022 126 P HA 0.232 nan 4.420 nan 0.000 0.269 126 P C 0.293 177.593 177.300 0.000 0.000 1.209 126 P CA 0.066 63.166 63.100 -0.000 0.000 0.776 126 P CB 0.068 31.767 31.700 -0.000 0.000 0.876 127 G N 2.156 110.956 108.800 0.000 0.000 2.504 127 G HA2 0.510 4.470 3.960 0.000 0.000 0.288 127 G HA3 0.510 4.470 3.960 0.000 0.000 0.288 127 G C -2.230 172.671 174.900 0.001 0.000 1.182 127 G CA -0.880 44.220 45.100 0.001 0.000 0.894 127 G HN 0.433 nan 8.290 nan 0.000 0.521 128 P HA 0.389 nan 4.420 nan 0.000 0.276 128 P C -2.530 174.770 177.300 0.001 0.000 1.244 128 P CA -1.005 62.096 63.100 0.001 0.000 0.801 128 P CB 0.513 32.213 31.700 0.000 0.000 1.006 129 P HA 0.250 nan 4.420 nan 0.000 0.272 129 P C 0.637 177.939 177.300 0.003 0.000 1.223 129 P CA -0.153 62.949 63.100 0.002 0.000 0.784 129 P CB 0.135 31.836 31.700 0.002 0.000 0.923 130 G N 1.868 110.671 108.800 0.005 0.000 2.590 130 G HA2 0.314 4.274 3.960 0.000 0.000 0.276 130 G HA3 0.314 4.274 3.960 0.000 0.000 0.276 130 G C -2.113 172.791 174.900 0.007 0.000 1.337 130 G CA -0.601 44.503 45.100 0.006 0.000 1.030 130 G HN 0.455 nan 8.290 nan 0.000 0.534 131 P HA 0.403 nan 4.420 nan 0.000 0.284 131 P C -2.302 175.005 177.300 0.012 0.000 1.287 131 P CA -1.195 61.910 63.100 0.008 0.000 0.824 131 P CB 1.542 33.245 31.700 0.005 0.000 1.180 132 P HA 0.148 nan 4.420 nan 0.000 0.261 132 P C 1.472 178.776 177.300 0.007 0.000 1.268 132 P CA 0.174 63.281 63.100 0.012 0.000 0.833 132 P CB -0.138 31.565 31.700 0.006 0.000 1.231 133 G N 1.613 110.416 108.800 0.005 0.000 3.081 133 G HA2 -0.360 3.600 3.960 0.000 0.000 0.282 133 G HA3 -0.360 3.600 3.960 0.000 0.000 0.282 133 G C 0.731 175.622 174.900 -0.015 0.000 1.102 133 G CA 1.664 46.763 45.100 -0.001 0.000 0.851 133 G HN 0.509 nan 8.290 nan 0.000 0.691 134 S N -0.516 115.183 115.700 -0.001 0.000 2.112 134 S HA 0.596 5.066 4.470 0.000 0.000 0.151 134 S C 0.031 174.594 174.600 -0.062 0.000 1.723 134 S CA -0.039 58.136 58.200 -0.041 0.000 1.263 134 S CB 1.092 64.321 63.200 0.049 0.000 1.194 134 S HN 0.844 nan 8.310 nan 0.000 0.419 135 G N 0.864 109.592 108.800 -0.120 0.000 2.333 135 G HA2 0.498 4.458 3.960 0.000 0.000 0.290 135 G HA3 0.498 4.458 3.960 0.000 0.000 0.290 135 G C -0.296 174.492 174.900 -0.186 0.000 1.150 135 G CA -0.472 44.588 45.100 -0.067 0.000 0.895 135 G HN 0.518 nan 8.290 nan 0.000 0.444 136 Y N 2.419 122.732 120.300 0.022 0.000 2.265 136 Y HA 0.347 4.897 4.550 0.000 0.000 0.290 136 Y C 1.286 177.196 175.900 0.017 0.000 1.137 136 Y CA 0.318 58.426 58.100 0.014 0.000 1.147 136 Y CB 0.304 38.771 38.460 0.011 0.000 1.104 136 Y HN 0.306 nan 8.280 nan 0.000 0.514 137 I N 2.878 123.582 120.570 0.222 0.000 2.433 137 I HA 0.281 4.451 4.170 0.000 0.000 0.292 137 I C -2.194 174.038 176.117 0.192 0.000 1.001 137 I CA -2.166 59.229 61.300 0.159 0.000 1.119 137 I CB 1.600 39.688 38.000 0.146 0.000 1.289 137 I HN 0.029 nan 8.210 nan 0.000 0.438 138 P HA 0.133 nan 4.420 nan 0.000 0.275 138 P C -0.500 176.975 177.300 0.291 0.000 1.227 138 P CA -0.332 62.877 63.100 0.182 0.000 0.781 138 P CB 0.971 32.752 31.700 0.136 0.000 0.906 139 E N 1.700 121.981 120.200 0.136 0.000 2.467 139 E HA 0.229 4.579 4.350 0.000 0.000 0.264 139 E C 0.019 176.535 176.600 -0.139 0.000 1.020 139 E CA 0.052 56.458 56.400 0.010 0.000 0.945 139 E CB 0.266 29.936 29.700 -0.050 0.000 0.942 139 E HN 0.554 nan 8.360 nan 0.000 0.449 140 A N 4.848 127.293 122.820 -0.625 0.000 2.267 140 A HA 0.494 4.814 4.320 0.000 0.000 0.271 140 A C -2.119 175.078 177.584 -0.644 0.000 1.131 140 A CA -1.076 50.307 52.037 -1.089 0.000 0.818 140 A CB -0.384 17.483 19.000 -1.889 0.000 1.118 140 A HN 0.660 nan 8.150 nan 0.000 0.501 141 P HA 0.268 nan 4.420 nan 0.000 0.272 141 P C -0.860 176.236 177.300 -0.340 0.000 1.230 141 P CA -0.019 62.811 63.100 -0.451 0.000 0.788 141 P CB 0.411 31.852 31.700 -0.431 0.000 0.949 142 R N 2.380 122.781 120.500 -0.165 0.000 2.312 142 R HA 0.242 4.582 4.340 0.000 0.000 0.310 142 R C -0.724 175.559 176.300 -0.029 0.000 1.064 142 R CA -0.235 55.809 56.100 -0.093 0.000 0.983 142 R CB 0.415 30.666 30.300 -0.081 0.000 1.139 142 R HN 0.524 nan 8.270 nan 0.000 0.536 143 D N 0.537 120.950 120.400 0.021 0.000 2.672 143 D HA 0.089 4.729 4.640 0.000 0.000 0.287 143 D C 0.879 177.206 176.300 0.046 0.000 1.559 143 D CA -0.062 53.962 54.000 0.040 0.000 0.796 143 D CB 0.515 41.356 40.800 0.069 0.000 1.181 143 D HN 0.562 nan 8.370 nan 0.000 0.458 144 G N 0.293 109.115 108.800 0.038 0.000 2.153 144 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 144 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 144 G C -0.109 174.807 174.900 0.027 0.000 0.994 144 G CA 0.117 45.231 45.100 0.024 0.000 0.698 144 G HN 0.395 nan 8.290 nan 0.000 0.521 145 Q N -0.558 119.283 119.800 0.069 0.000 2.348 145 Q HA 0.723 5.063 4.340 0.000 0.000 0.271 145 Q C 0.089 176.095 176.000 0.010 0.000 1.067 145 Q CA -0.044 55.760 55.803 0.002 0.000 0.839 145 Q CB 2.193 30.903 28.738 -0.047 0.000 1.354 145 Q HN 0.748 nan 8.270 nan 0.000 0.447 146 A N 1.925 124.669 122.820 -0.127 0.000 2.310 146 A HA 0.662 4.982 4.320 0.000 0.000 0.299 146 A C -1.352 176.096 177.584 -0.227 0.000 1.147 146 A CA -0.168 51.831 52.037 -0.063 0.000 0.818 146 A CB 0.359 19.339 19.000 -0.033 0.000 1.096 146 A HN 0.575 nan 8.150 nan 0.000 0.495 147 Y N 0.243 120.550 120.300 0.011 0.000 2.477 147 Y HA 0.505 5.055 4.550 0.000 0.000 0.347 147 Y C 0.315 176.409 175.900 0.324 0.000 0.981 147 Y CA -0.776 57.408 58.100 0.141 0.000 1.033 147 Y CB 2.261 40.757 38.460 0.059 0.000 1.245 147 Y HN 0.711 nan 8.280 nan 0.000 0.455 148 V N -0.061 120.186 119.914 0.555 0.000 2.994 148 V HA 0.754 4.874 4.120 0.000 0.000 0.318 148 V C -0.683 175.688 176.094 0.461 0.000 1.085 148 V CA -1.288 61.299 62.300 0.478 0.000 0.998 148 V CB 1.900 33.894 31.823 0.284 0.000 1.063 148 V HN 0.683 nan 8.190 nan 0.000 0.447 149 R N 2.231 122.815 120.500 0.141 0.000 2.207 149 R HA 0.605 4.945 4.340 0.000 0.000 0.334 149 R C -0.562 175.674 176.300 -0.108 0.000 1.013 149 R CA -0.103 55.853 56.100 -0.239 0.000 0.858 149 R CB 0.391 30.415 30.300 -0.459 0.000 1.094 149 R HN 1.003 nan 8.270 nan 0.000 0.457 150 K N 2.506 122.859 120.400 -0.078 0.000 2.502 150 K HA 0.247 4.567 4.320 0.000 0.000 0.257 150 K C -0.997 175.581 176.600 -0.036 0.000 0.938 150 K CA -0.570 55.704 56.287 -0.022 0.000 0.819 150 K CB 1.255 33.811 32.500 0.093 0.000 1.333 150 K HN 0.579 nan 8.250 nan 0.000 0.434 151 D N 2.497 122.879 120.400 -0.030 0.000 2.713 151 D HA -0.202 4.438 4.640 0.000 0.000 0.231 151 D C 0.506 176.775 176.300 -0.052 0.000 1.173 151 D CA 1.970 55.954 54.000 -0.026 0.000 0.628 151 D CB -1.247 39.557 40.800 0.007 0.000 1.033 151 D HN 1.055 nan 8.370 nan 0.000 0.419 152 G N 0.113 108.854 108.800 -0.099 0.000 2.225 152 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 152 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 152 G C 0.067 174.878 174.900 -0.149 0.000 1.024 152 G CA 1.012 46.037 45.100 -0.124 0.000 0.784 152 G HN 0.750 nan 8.290 nan 0.000 0.507 153 E N -2.213 117.877 120.200 -0.184 0.000 2.430 153 E HA 0.532 4.882 4.350 0.000 0.000 0.279 153 E C -1.123 175.381 176.600 -0.159 0.000 1.003 153 E CA -1.594 54.719 56.400 -0.146 0.000 0.801 153 E CB 0.822 30.524 29.700 0.003 0.000 1.313 153 E HN 0.201 nan 8.360 nan 0.000 0.459 154 W N 1.376 122.728 121.300 0.087 0.000 2.316 154 W HA 0.492 5.152 4.660 -0.000 0.000 0.308 154 W C -0.700 175.994 176.519 0.291 0.000 1.106 154 W CA -0.595 56.847 57.345 0.161 0.000 1.262 154 W CB 1.550 31.023 29.460 0.022 0.000 1.233 154 W HN 0.173 nan 8.180 nan 0.000 0.447 155 V N 5.155 125.399 119.914 0.550 0.000 2.581 155 V HA 0.318 4.439 4.120 0.000 0.000 0.303 155 V C 0.306 176.557 176.094 0.262 0.000 1.041 155 V CA -1.328 61.193 62.300 0.367 0.000 0.907 155 V CB 1.620 33.603 31.823 0.267 0.000 0.994 155 V HN 0.317 nan 8.190 nan 0.000 0.442 156 L N 3.802 125.005 121.223 -0.035 0.000 2.559 156 L HA -0.024 4.316 4.340 0.000 0.000 0.274 156 L C 1.457 178.228 176.870 -0.164 0.000 1.205 156 L CA 0.014 54.637 54.840 -0.362 0.000 0.907 156 L CB 0.258 42.113 42.059 -0.339 0.000 1.153 156 L HN 0.674 nan 8.230 nan 0.000 0.490 157 L N 3.269 124.425 121.223 -0.112 0.000 2.079 157 L HA -0.204 4.136 4.340 0.000 0.000 0.210 157 L C 2.576 179.456 176.870 0.016 0.000 1.081 157 L CA 2.155 57.039 54.840 0.075 0.000 0.752 157 L CB -0.526 41.568 42.059 0.057 0.000 0.896 157 L HN 0.881 nan 8.230 nan 0.000 0.433 158 S N -2.049 113.594 115.700 -0.096 0.000 2.387 158 S HA -0.272 4.198 4.470 0.000 0.000 0.230 158 S C 1.886 176.398 174.600 -0.148 0.000 1.035 158 S CA 1.741 59.883 58.200 -0.096 0.000 1.014 158 S CB -1.604 61.526 63.200 -0.117 0.000 0.836 158 S HN 0.592 nan 8.310 nan 0.000 0.466 159 T N 1.604 115.979 114.554 -0.297 0.000 2.714 159 T HA -0.116 4.234 4.350 0.000 0.000 0.268 159 T C 1.023 175.401 174.700 -0.536 0.000 1.036 159 T CA 1.956 63.744 62.100 -0.521 0.000 1.148 159 T CB -0.541 67.770 68.868 -0.927 0.000 0.856 159 T HN 0.615 nan 8.240 nan 0.000 0.462 160 F N -0.085 119.859 119.950 -0.010 0.000 2.717 160 F HA 0.424 4.951 4.527 0.000 0.000 0.295 160 F C 1.074 176.871 175.800 -0.006 0.000 1.117 160 F CA -0.540 57.458 58.000 -0.004 0.000 1.361 160 F CB -0.362 38.640 39.000 0.003 0.000 1.112 160 F HN 0.052 nan 8.300 nan 0.000 0.594 161 L N 0.000 121.297 121.223 0.123 0.000 0.000 161 L HA 0.000 4.340 4.340 0.000 0.000 0.000 161 L CA 0.000 54.884 54.840 0.073 0.000 0.000 161 L CB 0.000 42.083 42.059 0.040 0.000 0.000 161 L HN 0.000 nan 8.230 nan 0.000 0.000