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 1mhw_1_C DATA FIRST_RESID 180 DATA SEQUENCE NKYWLVKNSW GEEWGMGGYV KMAKDRRNHC GIASAASYPT V 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 180 N HA 0.000 nan 4.740 nan 0.000 0.220 180 N C 0.000 175.528 175.510 0.030 0.000 1.280 180 N CA 0.000 53.059 53.050 0.015 0.000 0.885 180 N CB 0.000 38.492 38.487 0.009 0.000 1.341 181 K N 0.759 121.137 120.400 -0.037 0.000 2.110 181 K HA 0.498 4.818 4.320 -0.000 0.000 0.263 181 K C -1.028 175.514 176.600 -0.096 0.000 0.975 181 K CA -0.567 55.631 56.287 -0.149 0.000 0.895 181 K CB 1.140 33.495 32.500 -0.241 0.000 1.060 181 K HN 0.274 nan 8.250 nan 0.000 0.448 182 Y N -1.886 118.282 120.300 -0.219 0.000 2.609 182 Y HA 0.475 5.025 4.550 -0.000 0.000 0.336 182 Y C -1.852 173.913 175.900 -0.226 0.000 1.129 182 Y CA -1.676 56.322 58.100 -0.170 0.000 1.040 182 Y CB 0.600 39.041 38.460 -0.032 0.000 1.310 182 Y HN 0.507 nan 8.280 nan 0.000 0.460 183 W N 3.317 124.747 121.300 0.216 0.000 2.390 183 W HA 0.566 5.226 4.660 -0.000 0.000 0.312 183 W C -0.578 176.128 176.519 0.311 0.000 1.123 183 W CA -0.827 56.611 57.345 0.155 0.000 1.202 183 W CB 1.538 31.066 29.460 0.114 0.000 1.251 183 W HN 0.469 nan 8.180 nan 0.000 0.511 184 L N 5.043 126.567 121.223 0.500 0.000 2.342 184 L HA 0.332 4.672 4.340 -0.000 0.000 0.285 184 L C -0.607 176.492 176.870 0.382 0.000 1.095 184 L CA -0.263 54.842 54.840 0.442 0.000 0.843 184 L CB 0.036 42.300 42.059 0.341 0.000 1.201 184 L HN 0.179 nan 8.230 nan 0.000 0.445 185 V N 5.547 125.673 119.914 0.353 0.000 2.459 185 V HA 0.298 4.418 4.120 -0.000 0.000 0.295 185 V C 0.146 176.308 176.094 0.114 0.000 1.029 185 V CA -0.865 61.566 62.300 0.217 0.000 0.874 185 V CB 1.997 33.900 31.823 0.134 0.000 0.985 185 V HN 0.595 nan 8.190 nan 0.000 0.438 186 K N 3.846 124.196 120.400 -0.082 0.000 2.248 186 K HA 0.318 4.638 4.320 -0.000 0.000 0.281 186 K C -0.272 176.104 176.600 -0.374 0.000 1.054 186 K CA -0.359 55.613 56.287 -0.525 0.000 0.903 186 K CB 0.638 32.908 32.500 -0.383 0.000 1.077 186 K HN 0.722 nan 8.250 nan 0.000 0.474 187 N N 0.742 119.192 118.700 -0.416 0.000 2.478 187 N HA 0.185 4.925 4.740 -0.000 0.000 0.275 187 N C -0.611 174.667 175.510 -0.387 0.000 1.221 187 N CA -0.463 52.288 53.050 -0.498 0.000 0.979 187 N CB 1.350 39.355 38.487 -0.802 0.000 1.202 187 N HN 0.495 nan 8.380 nan 0.000 0.564 188 S N -0.416 115.030 115.700 -0.423 0.000 2.668 188 S HA 0.277 4.747 4.470 -0.000 0.000 0.244 188 S C -0.634 174.022 174.600 0.093 0.000 1.140 188 S CA -0.670 57.444 58.200 -0.143 0.000 1.134 188 S CB -0.546 62.600 63.200 -0.091 0.000 0.954 188 S HN 0.529 nan 8.310 nan 0.000 0.490 189 W N 2.198 123.366 121.300 -0.219 0.000 2.862 189 W HA 0.634 5.294 4.660 0.000 0.000 0.426 189 W C 1.068 177.567 176.519 -0.033 0.000 0.950 189 W CA -0.548 56.682 57.345 -0.191 0.000 2.150 189 W CB -0.379 28.829 29.460 -0.420 0.000 1.161 189 W HN 0.754 nan 8.180 nan 0.000 0.696 190 G N 1.510 110.420 108.800 0.185 0.000 2.730 190 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.686 190 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.686 190 G C 0.654 175.675 174.900 0.202 0.000 1.343 190 G CA -0.158 45.039 45.100 0.162 0.000 0.826 190 G HN 0.346 nan 8.290 nan 0.000 0.582 191 E N -0.490 119.808 120.200 0.164 0.000 2.502 191 E HA 0.093 4.443 4.350 -0.000 0.000 0.194 191 E C 1.354 178.060 176.600 0.177 0.000 1.062 191 E CA 1.011 57.516 56.400 0.174 0.000 0.867 191 E CB 0.136 29.918 29.700 0.136 0.000 0.888 191 E HN 0.486 nan 8.360 nan 0.000 0.510 192 E N 0.680 120.991 120.200 0.184 0.000 2.170 192 E HA -0.066 4.283 4.350 -0.000 0.000 0.191 192 E C 0.220 176.933 176.600 0.188 0.000 0.981 192 E CA 0.221 56.712 56.400 0.152 0.000 0.830 192 E CB -0.306 29.470 29.700 0.126 0.000 0.775 192 E HN 0.356 nan 8.360 nan 0.000 0.470 193 W N 2.521 123.884 121.300 0.105 0.000 2.193 193 W HA 0.257 4.917 4.660 -0.000 0.000 0.338 193 W C 1.279 177.859 176.519 0.102 0.000 1.310 193 W CA 1.738 59.163 57.345 0.134 0.000 1.243 193 W CB 0.311 29.915 29.460 0.239 0.000 1.165 193 W HN 0.355 nan 8.180 nan 0.000 0.566 194 G N 4.726 112.901 108.800 -1.043 0.000 2.614 194 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.303 194 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.303 194 G C -0.194 174.492 174.900 -0.358 0.000 1.270 194 G CA 0.643 45.134 45.100 -1.015 0.000 0.988 194 G HN 0.732 nan 8.290 nan 0.000 0.551 195 M N 2.054 121.526 119.600 -0.214 0.000 2.589 195 M HA 0.445 4.925 4.480 -0.000 0.000 0.340 195 M C 1.273 177.635 176.300 0.103 0.000 1.308 195 M CA 0.885 56.157 55.300 -0.047 0.000 1.332 195 M CB 0.484 33.055 32.600 -0.047 0.000 1.219 195 M HN 2.033 nan 8.290 nan 0.000 0.467 196 G N 1.294 110.155 108.800 0.102 0.000 2.225 196 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.267 196 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.267 196 G C 0.777 175.859 174.900 0.303 0.000 1.024 196 G CA 0.508 45.717 45.100 0.182 0.000 0.784 196 G HN 1.194 nan 8.290 nan 0.000 0.507 197 G N -2.928 106.048 108.800 0.293 0.000 2.175 197 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 197 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 197 G C 0.242 175.283 174.900 0.235 0.000 0.982 197 G CA 0.747 46.047 45.100 0.333 0.000 0.641 197 G HN 1.243 nan 8.290 nan 0.000 0.527 198 Y N -1.131 119.302 120.300 0.221 0.000 2.496 198 Y HA 0.734 5.284 4.550 -0.000 0.000 0.331 198 Y C 0.333 176.308 175.900 0.125 0.000 1.140 198 Y CA -0.591 57.619 58.100 0.183 0.000 1.166 198 Y CB 2.320 40.832 38.460 0.087 0.000 1.249 198 Y HN 0.401 nan 8.280 nan 0.000 0.479 199 V N 2.440 122.535 119.914 0.302 0.000 2.808 199 V HA 0.454 4.574 4.120 -0.000 0.000 0.308 199 V C -1.514 174.676 176.094 0.160 0.000 1.099 199 V CA -1.168 61.230 62.300 0.162 0.000 0.920 199 V CB 1.800 33.789 31.823 0.277 0.000 1.014 199 V HN 0.725 nan 8.190 nan 0.000 0.425 200 K N 6.683 127.102 120.400 0.031 0.000 2.284 200 K HA 0.517 4.837 4.320 -0.000 0.000 0.287 200 K C -0.580 176.108 176.600 0.147 0.000 1.081 200 K CA -0.040 56.246 56.287 -0.003 0.000 0.910 200 K CB 1.151 33.382 32.500 -0.448 0.000 1.088 200 K HN 0.655 nan 8.250 nan 0.000 0.478 201 M N 2.231 122.021 119.600 0.317 0.000 2.336 201 M HA 0.274 4.754 4.480 -0.000 0.000 0.342 201 M C -0.240 176.288 176.300 0.380 0.000 1.128 201 M CA -0.578 54.922 55.300 0.335 0.000 1.016 201 M CB 1.788 34.589 32.600 0.335 0.000 1.665 201 M HN 0.703 nan 8.290 nan 0.000 0.445 202 A N 3.856 126.846 122.820 0.284 0.000 2.592 202 A HA -0.038 4.282 4.320 -0.000 0.000 0.250 202 A C -0.190 177.531 177.584 0.230 0.000 1.017 202 A CA 0.818 52.956 52.037 0.168 0.000 0.794 202 A CB -0.187 18.788 19.000 -0.042 0.000 0.917 202 A HN 0.789 nan 8.150 nan 0.000 0.515 203 K N 2.193 122.606 120.400 0.022 0.000 2.207 203 K HA 0.392 4.712 4.320 -0.000 0.000 0.255 203 K C -0.669 175.885 176.600 -0.076 0.000 0.941 203 K CA -0.503 55.682 56.287 -0.170 0.000 0.825 203 K CB 0.786 32.785 32.500 -0.835 0.000 1.119 203 K HN 0.681 nan 8.250 nan 0.000 0.430 204 D N 2.350 122.770 120.400 0.034 0.000 2.723 204 D HA -0.153 4.487 4.640 -0.000 0.000 0.236 204 D C -0.755 175.568 176.300 0.038 0.000 1.138 204 D CA 0.633 54.653 54.000 0.033 0.000 0.676 204 D CB -0.295 40.475 40.800 -0.051 0.000 1.069 204 D HN 0.505 nan 8.370 nan 0.000 0.430 205 R N 0.348 120.898 120.500 0.083 0.000 3.026 205 R HA 0.234 4.574 4.340 -0.000 0.000 0.317 205 R C 0.393 176.758 176.300 0.109 0.000 1.278 205 R CA -0.567 55.565 56.100 0.053 0.000 1.407 205 R CB 0.074 30.358 30.300 -0.028 0.000 1.368 205 R HN 0.223 nan 8.270 nan 0.000 0.612 206 R N 0.993 121.554 120.500 0.103 0.000 3.336 206 R HA -0.233 4.107 4.340 -0.000 0.000 0.260 206 R C -0.200 176.181 176.300 0.135 0.000 1.032 206 R CA 0.620 56.784 56.100 0.106 0.000 0.693 206 R CB -1.681 28.673 30.300 0.090 0.000 1.134 206 R HN 0.546 nan 8.270 nan 0.000 0.433 207 N N 0.609 119.405 118.700 0.160 0.000 2.705 207 N HA -0.235 4.504 4.740 -0.000 0.000 0.255 207 N C -0.401 175.207 175.510 0.163 0.000 1.008 207 N CA 1.410 54.551 53.050 0.153 0.000 0.742 207 N CB -0.680 37.859 38.487 0.086 0.000 0.906 207 N HN 0.561 nan 8.380 nan 0.000 0.541 208 H N 0.672 119.809 119.070 0.112 0.000 3.125 208 H HA 0.104 4.660 4.556 -0.000 0.000 0.310 208 H C 1.154 176.527 175.328 0.075 0.000 0.980 208 H CA 1.353 57.459 56.048 0.096 0.000 1.422 208 H CB -0.011 29.825 29.762 0.123 0.000 1.432 208 H HN 0.469 nan 8.280 nan 0.000 0.577 209 C N 3.010 122.100 119.300 -0.350 0.000 4.297 209 C HA -0.169 4.291 4.460 -0.000 0.000 0.290 209 C C 1.719 176.643 174.990 -0.110 0.000 1.444 209 C CA 1.094 59.956 59.018 -0.259 0.000 1.982 209 C CB -2.418 25.159 27.740 -0.272 0.000 1.276 209 C HN 1.442 nan 8.230 nan 0.000 0.797 210 G N -0.299 108.465 108.800 -0.060 0.000 2.225 210 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.267 210 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.267 210 G C 0.611 175.466 174.900 -0.074 0.000 1.024 210 G CA 0.558 45.630 45.100 -0.047 0.000 0.784 210 G HN 1.028 nan 8.290 nan 0.000 0.507 211 I N -0.413 120.103 120.570 -0.089 0.000 2.423 211 I HA -0.015 4.155 4.170 -0.000 0.000 0.254 211 I C 2.443 178.414 176.117 -0.244 0.000 1.151 211 I CA 2.207 63.394 61.300 -0.189 0.000 1.421 211 I CB 0.024 37.863 38.000 -0.268 0.000 1.079 211 I HN 0.411 nan 8.210 nan 0.000 0.431 212 A N -1.316 121.405 122.820 -0.166 0.000 2.387 212 A HA 0.155 4.475 4.320 -0.000 0.000 0.234 212 A C 2.009 179.547 177.584 -0.077 0.000 1.253 212 A CA 0.363 52.314 52.037 -0.144 0.000 0.894 212 A CB -0.164 18.790 19.000 -0.076 0.000 0.963 212 A HN 0.366 nan 8.150 nan 0.000 0.508 213 S N -0.239 115.421 115.700 -0.066 0.000 2.496 213 S HA 0.295 4.765 4.470 -0.000 0.000 0.224 213 S C 1.048 175.620 174.600 -0.046 0.000 0.996 213 S CA 0.818 58.992 58.200 -0.043 0.000 0.927 213 S CB 0.206 63.385 63.200 -0.035 0.000 0.774 213 S HN 0.865 nan 8.310 nan 0.000 0.524 214 A N 0.869 123.652 122.820 -0.061 0.000 3.292 214 A HA 0.728 5.048 4.320 -0.000 0.000 0.231 214 A C -0.080 177.467 177.584 -0.062 0.000 0.952 214 A CA -0.402 51.602 52.037 -0.055 0.000 1.044 214 A CB 0.041 19.010 19.000 -0.051 0.000 1.236 214 A HN 0.300 nan 8.150 nan 0.000 0.525 215 A N 0.954 123.736 122.820 -0.063 0.000 2.301 215 A HA 0.873 5.193 4.320 -0.000 0.000 0.312 215 A C 0.395 177.973 177.584 -0.011 0.000 1.182 215 A CA 0.331 52.334 52.037 -0.056 0.000 0.826 215 A CB 0.467 19.415 19.000 -0.087 0.000 1.134 215 A HN 1.753 nan 8.150 nan 0.000 0.501 216 S N 0.548 116.259 115.700 0.019 0.000 2.615 216 S HA 0.825 5.295 4.470 -0.000 0.000 0.269 216 S C -1.030 173.648 174.600 0.130 0.000 1.161 216 S CA -0.567 57.650 58.200 0.028 0.000 0.817 216 S CB 0.989 64.155 63.200 -0.056 0.000 1.131 216 S HN 1.771 nan 8.310 nan 0.000 0.467 217 Y N -1.269 119.015 120.300 -0.027 0.000 2.571 217 Y HA 0.876 5.426 4.550 -0.000 0.000 0.341 217 Y C -3.042 172.849 175.900 -0.015 0.000 1.076 217 Y CA -2.035 56.053 58.100 -0.020 0.000 1.029 217 Y CB 0.057 38.509 38.460 -0.014 0.000 1.308 217 Y HN 0.711 nan 8.280 nan 0.000 0.461 218 P HA 0.264 nan 4.420 nan 0.000 0.282 218 P C -0.743 176.600 177.300 0.072 0.000 1.249 218 P CA -0.405 62.704 63.100 0.015 0.000 0.806 218 P CB 1.632 33.354 31.700 0.037 0.000 0.984 219 T N -0.472 114.080 114.554 -0.004 0.000 2.728 219 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 219 T C 0.360 175.085 174.700 0.042 0.000 0.940 219 T CA -0.565 61.558 62.100 0.039 0.000 1.013 219 T CB 0.340 69.200 68.868 -0.013 0.000 0.912 219 T HN 0.404 nan 8.240 nan 0.000 0.484 220 V N 0.000 119.952 119.914 0.063 0.000 0.000 220 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 220 V CA 0.000 62.325 62.300 0.042 0.000 0.000 220 V CB 0.000 31.849 31.823 0.043 0.000 0.000 220 V HN 0.000 nan 8.190 nan 0.000 0.000