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 1idy_1_A DATA FIRST_RESID 140 DATA SEQUENCE MEVKKTSWTE EEDRILYQAH KRLGNRWAEI AKLLPGRTDN AIKNHWNSTM DATA SEQUENCE RRKV 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 140 M HA 0.000 4.482 4.480 0.003 0.000 0.227 140 M C 0.000 176.303 176.300 0.005 0.000 1.140 140 M CA 0.000 55.302 55.300 0.004 0.000 0.988 140 M CB 0.000 32.602 32.600 0.004 0.000 1.302 141 E N 2.481 122.685 120.200 0.006 0.000 6.456 141 E HA -0.170 4.185 4.350 0.008 0.000 0.224 141 E C -1.828 174.778 176.600 0.010 0.000 1.370 141 E CA -0.195 56.209 56.400 0.008 0.000 1.397 141 E CB 0.491 30.195 29.700 0.007 0.000 0.962 141 E HN -0.040 8.323 8.360 0.005 0.000 0.301 142 V N 2.300 122.221 119.914 0.012 0.000 2.872 142 V HA -0.126 4.002 4.120 0.013 0.000 0.307 142 V C 0.133 176.239 176.094 0.020 0.000 1.072 142 V CA 0.103 62.411 62.300 0.014 0.000 1.148 142 V CB 0.761 32.592 31.823 0.013 0.000 0.954 142 V HN -0.012 8.185 8.190 0.011 0.000 0.490 143 K N 6.253 126.667 120.400 0.023 0.000 2.079 143 K HA -0.206 4.133 4.320 0.032 0.000 0.255 143 K C -0.672 175.955 176.600 0.045 0.000 1.114 143 K CA 0.706 57.012 56.287 0.033 0.000 1.056 143 K CB -1.184 31.336 32.500 0.033 0.000 1.176 143 K HN 0.333 8.595 8.250 0.020 0.000 0.353 144 K N 5.464 125.893 120.400 0.049 0.000 2.098 144 K HA 0.146 4.499 4.320 0.055 0.000 0.257 144 K C 0.012 176.674 176.600 0.102 0.000 0.999 144 K CA -0.616 55.708 56.287 0.062 0.000 0.924 144 K CB 0.823 33.353 32.500 0.050 0.000 1.028 144 K HN -0.375 7.900 8.250 0.041 0.000 0.466 145 T N 3.316 117.947 114.554 0.129 0.000 3.462 145 T HA -0.017 4.503 4.350 0.284 0.000 0.257 145 T C 0.062 174.911 174.700 0.249 0.000 1.015 145 T CA 0.976 63.212 62.100 0.227 0.000 1.135 145 T CB -0.940 68.048 68.868 0.200 0.000 1.061 145 T HN 0.339 8.638 8.240 0.098 0.000 0.772 146 S N 8.219 124.041 115.700 0.204 0.000 2.930 146 S HA 0.045 4.572 4.470 0.094 0.000 0.257 146 S C -1.177 173.458 174.600 0.057 0.000 1.208 146 S CA 0.039 58.298 58.200 0.099 0.000 1.233 146 S CB -0.804 62.406 63.200 0.017 0.000 0.900 146 S HN 0.216 8.625 8.310 0.191 0.015 0.472 147 W N 1.901 123.160 121.300 -0.068 0.000 2.365 147 W HA 0.143 4.828 4.660 -0.150 -0.115 0.316 147 W C 0.629 177.128 176.519 -0.033 0.000 1.164 147 W CA -0.091 57.175 57.345 -0.132 0.000 1.204 147 W CB 1.170 30.402 29.460 -0.381 0.000 1.213 147 W HN -0.462 7.859 8.180 0.423 0.112 0.539 148 T N 0.100 114.731 114.554 0.128 0.000 2.899 148 T HA 0.190 4.601 4.350 0.101 0.000 0.284 148 T C 0.906 175.713 174.700 0.178 0.000 1.004 148 T CA -1.862 60.305 62.100 0.111 0.000 1.043 148 T CB 2.965 71.856 68.868 0.039 0.000 1.013 148 T HN 0.682 9.335 8.240 0.010 -0.407 0.518 149 E N 3.438 123.720 120.200 0.137 0.000 2.110 149 E HA -0.382 4.068 4.350 0.167 0.000 0.193 149 E C 1.971 178.660 176.600 0.149 0.000 0.988 149 E CA 3.873 60.356 56.400 0.139 0.000 0.804 149 E CB -0.150 29.603 29.700 0.089 0.000 0.745 149 E HN 0.752 9.174 8.360 0.102 0.000 0.458 150 E N -1.479 118.794 120.200 0.120 0.000 2.051 150 E HA -0.401 4.016 4.350 0.111 0.000 0.192 150 E C 2.214 178.910 176.600 0.160 0.000 0.991 150 E CA 3.325 59.794 56.400 0.115 0.000 0.799 150 E CB -0.356 29.388 29.700 0.074 0.000 0.748 150 E HN 0.346 8.751 8.360 0.097 0.013 0.449 151 E N -0.713 119.592 120.200 0.174 0.000 2.038 151 E HA -0.411 4.048 4.350 0.181 0.000 0.195 151 E C 2.275 179.118 176.600 0.406 0.000 1.000 151 E CA 2.917 59.464 56.400 0.244 0.000 0.803 151 E CB -0.160 29.648 29.700 0.180 0.000 0.750 151 E HN -0.631 7.811 8.360 0.136 0.000 0.448 152 D N -0.478 120.194 120.400 0.453 0.000 2.123 152 D HA -0.310 4.673 4.640 0.571 0.000 0.196 152 D C 2.008 178.536 176.300 0.381 0.000 0.992 152 D CA 3.276 57.555 54.000 0.466 0.000 0.833 152 D CB 0.125 41.162 40.800 0.394 0.000 0.954 152 D HN -0.334 8.282 8.370 0.411 0.000 0.455 153 R N -1.098 119.570 120.500 0.280 0.000 2.082 153 R HA -0.418 4.064 4.340 0.237 0.000 0.234 153 R C 2.384 178.865 176.300 0.301 0.000 1.136 153 R CA 3.639 59.889 56.100 0.249 0.000 0.935 153 R CB -0.053 30.349 30.300 0.169 0.000 0.842 153 R HN -0.079 8.155 8.270 0.245 0.184 0.430 154 I N -0.990 119.730 120.570 0.249 0.000 2.286 154 I HA -0.359 3.921 4.170 0.184 0.000 0.248 154 I C 2.317 178.585 176.117 0.252 0.000 1.115 154 I CA 2.827 64.256 61.300 0.214 0.000 1.392 154 I CB -1.092 37.009 38.000 0.168 0.000 1.065 154 I HN 0.080 8.426 8.210 0.226 0.000 0.418 155 L N 1.000 122.429 121.223 0.344 0.000 1.989 155 L HA -0.407 4.121 4.340 0.313 0.000 0.211 155 L C 1.551 178.610 176.870 0.314 0.000 1.071 155 L CA 3.676 58.739 54.840 0.371 0.000 0.749 155 L CB -0.716 41.657 42.059 0.522 0.000 0.890 155 L HN 0.213 8.472 8.230 0.376 0.196 0.431 156 Y N -0.922 119.603 120.300 0.375 0.000 2.200 156 Y HA -0.518 4.364 4.550 0.553 0.000 0.290 156 Y C 1.692 177.738 175.900 0.243 0.000 1.137 156 Y CA 3.315 61.681 58.100 0.445 0.000 1.163 156 Y CB -0.054 38.684 38.460 0.463 0.000 0.988 156 Y HN 0.140 8.809 8.280 0.649 0.000 0.518 157 Q N -1.266 118.684 119.800 0.250 0.000 2.030 157 Q HA -0.542 3.793 4.340 -0.009 0.000 0.204 157 Q C 2.523 178.489 176.000 -0.056 0.000 0.986 157 Q CA 3.321 59.168 55.803 0.074 0.000 0.843 157 Q CB -0.131 28.707 28.738 0.166 0.000 0.904 157 Q HN 0.105 8.638 8.270 0.439 0.000 0.420 158 A N -1.334 121.480 122.820 -0.010 0.000 1.898 158 A HA -0.308 3.968 4.320 -0.074 0.000 0.216 158 A C 1.808 179.274 177.584 -0.197 0.000 1.181 158 A CA 2.965 54.959 52.037 -0.072 0.000 0.620 158 A CB -1.043 17.950 19.000 -0.011 0.000 0.819 158 A HN 0.350 8.435 8.150 0.074 0.110 0.442 159 H N 0.310 119.152 119.070 -0.381 0.000 2.353 159 H HA -0.351 3.862 4.556 -0.812 -0.145 0.298 159 H C 1.690 176.744 175.328 -0.457 0.000 1.103 159 H CA 3.709 59.381 56.048 -0.627 0.000 1.293 159 H CB 0.602 29.840 29.762 -0.873 0.000 1.372 159 H HN 0.131 8.247 8.280 -0.100 0.104 0.501 160 K N -5.042 115.125 120.400 -0.387 0.000 2.242 160 K HA -0.046 4.033 4.320 -0.402 0.000 0.200 160 K C 2.126 178.569 176.600 -0.262 0.000 1.050 160 K CA 1.361 57.441 56.287 -0.345 0.000 0.981 160 K CB 0.014 32.334 32.500 -0.301 0.000 0.795 160 K HN -0.676 7.369 8.250 -0.332 0.005 0.477 161 R N 0.131 120.501 120.500 -0.217 0.000 2.055 161 R HA -0.173 4.091 4.340 -0.126 0.000 0.228 161 R C 1.474 177.678 176.300 -0.161 0.000 1.143 161 R CA 2.563 58.574 56.100 -0.148 0.000 0.945 161 R CB 0.234 30.475 30.300 -0.099 0.000 0.841 161 R HN -0.357 7.709 8.270 -0.223 0.070 0.429 162 L N -3.972 117.140 121.223 -0.184 0.000 2.068 162 L HA 0.021 4.278 4.340 -0.139 0.000 0.204 162 L C 0.271 176.992 176.870 -0.249 0.000 1.076 162 L CA 1.241 55.971 54.840 -0.182 0.000 0.753 162 L CB 0.875 42.836 42.059 -0.165 0.000 0.910 162 L HN -0.027 7.979 8.230 -0.190 0.109 0.439 163 G N -4.006 104.567 108.800 -0.377 0.000 2.316 163 G HA2 -0.225 3.472 3.960 -0.520 0.000 0.349 163 G HA3 -0.225 3.516 3.960 -0.365 0.000 0.349 163 G C -1.460 173.002 174.900 -0.730 0.000 1.274 163 G CA -0.617 44.191 45.100 -0.486 0.000 1.018 163 G HN -0.582 7.463 8.290 -0.409 0.000 0.486 164 N N -1.618 116.643 118.700 -0.732 0.000 2.542 164 N HA -0.204 3.697 4.740 -1.398 0.000 0.234 164 N C -0.277 174.805 175.510 -0.713 0.000 1.257 164 N CA -0.098 52.404 53.050 -0.913 0.000 0.883 164 N CB -1.010 37.157 38.487 -0.532 0.000 1.197 164 N HN 0.340 8.396 8.380 -0.540 0.000 0.488 165 R N 1.068 121.258 120.500 -0.517 0.000 4.680 165 R HA 0.072 4.308 4.340 -0.173 0.000 0.222 165 R C -0.054 176.161 176.300 -0.141 0.000 1.803 165 R CA -0.780 55.168 56.100 -0.254 0.000 1.560 165 R CB -2.344 27.849 30.300 -0.177 0.000 1.412 165 R HN -0.364 7.453 8.270 -0.532 0.134 0.815 166 W N 1.129 122.408 121.300 -0.034 0.000 2.305 166 W HA -0.529 4.114 4.660 -0.029 0.000 0.308 166 W C 1.543 178.059 176.519 -0.005 0.000 1.226 166 W CA 3.492 60.825 57.345 -0.020 0.000 1.253 166 W CB -0.594 28.859 29.460 -0.011 0.000 1.146 166 W HN -0.064 7.862 8.180 -0.304 0.071 0.507 167 A N -3.552 119.398 122.820 0.218 0.000 1.908 167 A HA -0.349 4.051 4.320 0.134 0.000 0.218 167 A C 1.256 178.891 177.584 0.086 0.000 1.181 167 A CA 2.728 54.841 52.037 0.128 0.000 0.627 167 A CB -0.830 18.221 19.000 0.084 0.000 0.818 167 A HN 0.125 8.391 8.150 0.205 0.007 0.445 168 E N -1.663 118.569 120.200 0.053 0.000 2.170 168 E HA -0.145 4.221 4.350 0.027 0.000 0.191 168 E C 2.679 179.302 176.600 0.039 0.000 0.981 168 E CA 1.654 58.069 56.400 0.025 0.000 0.830 168 E CB 0.271 29.963 29.700 -0.013 0.000 0.775 168 E HN -0.609 7.672 8.360 0.038 0.102 0.470 169 I N 1.293 121.900 120.570 0.062 0.000 2.264 169 I HA -0.494 3.703 4.170 0.046 0.000 0.248 169 I C 1.499 177.688 176.117 0.121 0.000 1.111 169 I CA 3.438 64.792 61.300 0.091 0.000 1.382 169 I CB -0.170 37.920 38.000 0.150 0.000 1.060 169 I HN 0.331 8.499 8.210 0.064 0.081 0.418 170 A N -1.770 121.131 122.820 0.135 0.000 2.125 170 A HA -0.270 4.253 4.320 0.115 -0.134 0.219 170 A C 0.711 178.331 177.584 0.061 0.000 1.156 170 A CA 2.217 54.317 52.037 0.104 0.000 0.671 170 A CB -0.751 18.307 19.000 0.098 0.000 0.794 170 A HN -0.149 8.084 8.150 0.155 0.009 0.459 171 K N -1.631 118.800 120.400 0.051 0.000 2.152 171 K HA -0.245 4.090 4.320 0.026 0.000 0.206 171 K C 1.378 177.995 176.600 0.028 0.000 1.048 171 K CA 2.460 58.765 56.287 0.031 0.000 0.933 171 K CB -0.043 32.471 32.500 0.023 0.000 0.721 171 K HN -0.441 7.664 8.250 0.058 0.180 0.447 172 L N -3.690 117.557 121.223 0.039 0.000 2.307 172 L HA -0.091 4.265 4.340 0.027 0.000 0.211 172 L C 0.565 177.459 176.870 0.041 0.000 1.099 172 L CA 1.227 56.090 54.840 0.038 0.000 0.816 172 L CB 1.205 43.292 42.059 0.046 0.000 0.952 172 L HN -0.484 7.647 8.230 0.050 0.129 0.455 173 L N -2.039 119.217 121.223 0.054 0.000 2.502 173 L HA 0.458 4.806 4.340 0.013 0.000 0.247 173 L C -1.927 174.949 176.870 0.011 0.000 1.180 173 L CA -2.848 52.015 54.840 0.038 0.000 0.956 173 L CB 0.290 42.404 42.059 0.091 0.000 1.282 173 L HN -0.541 7.617 8.230 0.069 0.112 0.470 174 P HA -0.001 4.485 4.420 -0.001 -0.066 0.271 174 P C 1.279 178.549 177.300 -0.051 0.000 1.244 174 P CA 0.211 63.300 63.100 -0.017 0.000 0.793 174 P CB 0.517 32.207 31.700 -0.017 0.000 0.984 175 G N -0.913 107.860 108.800 -0.045 0.000 2.990 175 G HA2 -0.395 3.533 3.960 -0.052 0.000 0.225 175 G HA3 -0.395 3.506 3.960 -0.097 0.000 0.225 175 G C -0.568 174.287 174.900 -0.076 0.000 1.304 175 G CA 0.388 45.446 45.100 -0.069 0.000 0.816 175 G HN 0.334 8.608 8.290 -0.026 0.000 0.528 176 R N 5.241 125.680 120.500 -0.101 0.000 2.399 176 R HA -0.021 4.262 4.340 -0.095 0.000 0.324 176 R C 0.070 176.386 176.300 0.027 0.000 1.030 176 R CA -0.727 55.330 56.100 -0.070 0.000 0.984 176 R CB -1.032 29.203 30.300 -0.109 0.000 0.961 176 R HN -0.114 7.994 8.270 -0.118 0.091 0.433 177 T N 1.929 116.504 114.554 0.036 0.000 2.828 177 T HA 0.089 4.459 4.350 0.034 0.000 0.290 177 T C 1.052 175.774 174.700 0.036 0.000 1.019 177 T CA -1.348 60.773 62.100 0.036 0.000 1.031 177 T CB 1.821 70.704 68.868 0.024 0.000 1.001 177 T HN -0.139 8.119 8.240 0.029 0.000 0.531 178 D N 1.473 121.884 120.400 0.017 0.000 2.104 178 D HA -0.408 4.197 4.640 -0.057 0.000 0.194 178 D C 1.443 177.673 176.300 -0.118 0.000 0.994 178 D CA 4.566 58.541 54.000 -0.041 0.000 0.830 178 D CB -0.522 40.285 40.800 0.012 0.000 0.959 178 D HN 0.481 8.868 8.370 0.029 0.000 0.452 179 N N -1.199 117.470 118.700 -0.051 0.000 2.104 179 N HA -0.288 4.405 4.740 -0.079 0.000 0.190 179 N C 1.903 177.393 175.510 -0.034 0.000 1.024 179 N CA 2.704 55.725 53.050 -0.049 0.000 0.853 179 N CB -0.935 37.545 38.487 -0.011 0.000 1.008 179 N HN 0.235 8.605 8.380 -0.017 0.000 0.424 180 A N -0.155 122.684 122.820 0.031 0.000 1.898 180 A HA -0.217 4.175 4.320 0.121 0.000 0.216 180 A C 2.173 179.853 177.584 0.159 0.000 1.181 180 A CA 2.569 54.689 52.037 0.137 0.000 0.620 180 A CB -0.430 18.693 19.000 0.205 0.000 0.819 180 A HN -0.671 7.421 8.150 0.034 0.078 0.442 181 I N -1.119 119.496 120.570 0.075 0.000 2.142 181 I HA -0.653 3.594 4.170 0.129 0.000 0.240 181 I C 2.140 178.009 176.117 -0.414 0.000 1.078 181 I CA 4.436 65.685 61.300 -0.086 0.000 1.343 181 I CB -0.018 37.868 38.000 -0.191 0.000 1.046 181 I HN 0.380 8.438 8.210 0.042 0.178 0.405 182 K N -1.418 118.656 120.400 -0.544 0.000 2.057 182 K HA -0.423 3.515 4.320 -0.637 0.000 0.206 182 K C 2.116 178.605 176.600 -0.186 0.000 1.050 182 K CA 3.912 59.910 56.287 -0.483 0.000 0.935 182 K CB -0.419 31.827 32.500 -0.423 0.000 0.715 182 K HN 0.384 8.349 8.250 -0.476 0.000 0.439 183 N N -0.319 118.304 118.700 -0.129 0.000 2.104 183 N HA -0.367 4.331 4.740 -0.070 0.000 0.190 183 N C 1.949 177.390 175.510 -0.115 0.000 1.024 183 N CA 3.373 56.377 53.050 -0.076 0.000 0.853 183 N CB 0.223 38.698 38.487 -0.020 0.000 1.008 183 N HN 0.044 8.238 8.380 -0.125 0.110 0.424 184 H N 2.668 121.556 119.070 -0.303 0.000 2.357 184 H HA -0.175 4.094 4.556 -0.479 0.000 0.301 184 H C 2.070 177.179 175.328 -0.366 0.000 1.082 184 H CA 3.762 59.487 56.048 -0.538 0.000 1.342 184 H CB 0.087 29.081 29.762 -1.279 0.000 1.389 184 H HN 0.236 8.281 8.280 -0.091 0.181 0.511 185 W N -0.427 120.575 121.300 -0.495 0.000 2.363 185 W HA -0.444 3.965 4.660 -0.417 0.000 0.296 185 W C 1.164 177.509 176.519 -0.290 0.000 1.212 185 W CA 3.891 61.000 57.345 -0.393 0.000 1.260 185 W CB 0.299 29.556 29.460 -0.338 0.000 1.131 185 W HN 0.652 8.568 8.180 -0.108 0.198 0.530 186 N N -1.310 117.290 118.700 -0.166 0.000 2.207 186 N HA -0.340 4.277 4.740 -0.204 0.000 0.182 186 N C 1.909 177.279 175.510 -0.234 0.000 1.020 186 N CA 3.411 56.355 53.050 -0.177 0.000 0.858 186 N CB 0.236 38.682 38.487 -0.069 0.000 0.991 186 N HN 0.235 8.459 8.380 -0.089 0.103 0.427 187 S N -2.046 113.510 115.700 -0.239 0.000 2.377 187 S HA -0.118 4.253 4.470 -0.165 0.000 0.223 187 S C 1.438 175.863 174.600 -0.291 0.000 1.030 187 S CA 2.620 60.690 58.200 -0.217 0.000 0.970 187 S CB 0.087 63.187 63.200 -0.166 0.000 0.830 187 S HN -0.123 8.048 8.310 -0.232 0.000 0.473 188 T N 2.287 116.566 114.554 -0.458 0.000 2.815 188 T HA -0.061 4.088 4.350 -0.335 0.000 0.244 188 T C 2.022 176.439 174.700 -0.471 0.000 1.040 188 T CA 3.084 64.890 62.100 -0.490 0.000 1.176 188 T CB 0.112 68.489 68.868 -0.817 0.000 0.880 188 T HN 0.018 7.806 8.240 -0.565 0.113 0.414 189 M N 1.360 120.573 119.600 -0.645 0.000 2.074 189 M HA -0.288 3.883 4.480 -0.514 0.000 0.259 189 M C 1.942 177.894 176.300 -0.580 0.000 1.079 189 M CA 2.643 57.522 55.300 -0.702 0.000 1.119 189 M CB -0.179 31.649 32.600 -1.288 0.000 1.297 189 M HN -0.586 7.241 8.290 -0.771 0.000 0.416 190 R N -2.139 117.967 120.500 -0.657 0.000 4.464 190 R HA -0.108 4.037 4.340 -0.325 0.000 0.229 190 R C 0.219 176.362 176.300 -0.263 0.000 1.916 190 R CA -0.243 55.618 56.100 -0.398 0.000 1.601 190 R CB -1.774 28.314 30.300 -0.354 0.000 1.315 190 R HN -0.002 7.736 8.270 -0.887 0.000 0.725 191 R N -2.757 117.593 120.500 -0.251 0.000 2.120 191 R HA -0.212 4.126 4.340 -0.174 -0.102 0.234 191 R C 0.761 176.985 176.300 -0.126 0.000 1.123 191 R CA 1.511 57.504 56.100 -0.179 0.000 0.975 191 R CB 0.443 30.641 30.300 -0.170 0.000 0.866 191 R HN -0.344 7.640 8.270 -0.292 0.110 0.446 192 K N -0.226 120.102 120.400 -0.120 0.000 2.656 192 K HA 0.206 4.483 4.320 -0.072 0.000 0.253 192 K C -1.121 175.434 176.600 -0.075 0.000 1.002 192 K CA -0.728 55.509 56.287 -0.083 0.000 0.880 192 K CB 1.035 33.493 32.500 -0.069 0.000 1.232 192 K HN -0.100 8.046 8.250 -0.145 0.017 0.456 193 V N 0.000 119.881 119.914 -0.056 0.000 2.409 193 V HA 0.000 4.095 4.120 -0.041 0.000 0.244 193 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 193 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 193 V HN 0.000 8.160 8.190 -0.051 0.000 0.556