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 3ex7_1_D DATA FIRST_RESID 172 DATA SEQUENCE DDEDRKNPAY IPRKGLFFEH DLRXXXXXXX XXXXXXXXXX XXXXGRWEHD DATA SEQUENCE KFREDEQAPK SRQELIALYG YDIRSAHN 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 172 D HA 0.000 nan 4.640 nan 0.000 0.000 172 D C 0.000 176.352 176.300 0.086 0.000 0.000 172 D CA 0.000 54.031 54.000 0.051 0.000 0.000 172 D CB 0.000 40.827 40.800 0.045 0.000 0.000 173 D N 0.826 121.277 120.400 0.085 0.000 2.738 173 D HA 0.106 4.745 4.640 -0.001 0.000 0.246 173 D C 0.072 176.518 176.300 0.242 0.000 1.270 173 D CA 0.072 54.142 54.000 0.118 0.000 0.833 173 D CB 0.509 41.291 40.800 -0.030 0.000 1.040 173 D HN 0.086 nan 8.370 nan 0.000 0.487 174 E N 1.329 121.667 120.200 0.230 0.000 2.995 174 E HA 0.152 4.502 4.350 -0.001 0.000 0.203 174 E C -0.719 175.933 176.600 0.086 0.000 0.980 174 E CA -0.115 56.389 56.400 0.175 0.000 1.172 174 E CB 0.596 30.347 29.700 0.084 0.000 1.088 174 E HN 0.409 nan 8.360 nan 0.000 0.463 175 D N -1.330 119.087 120.400 0.028 0.000 2.747 175 D HA 0.078 4.717 4.640 -0.001 0.000 0.218 175 D C 0.652 176.665 176.300 -0.478 0.000 1.230 175 D CA -0.510 53.365 54.000 -0.208 0.000 0.774 175 D CB 0.842 41.585 40.800 -0.094 0.000 1.667 175 D HN -0.289 nan 8.370 nan 0.000 0.499 176 R N 1.014 121.117 120.500 -0.661 0.000 2.154 176 R HA -0.133 4.206 4.340 -0.001 0.000 0.248 176 R C 1.562 177.708 176.300 -0.257 0.000 1.155 176 R CA 1.085 56.809 56.100 -0.626 0.000 0.979 176 R CB -0.309 29.767 30.300 -0.374 0.000 0.869 176 R HN 0.492 nan 8.270 nan 0.000 0.452 177 K N 0.720 121.023 120.400 -0.163 0.000 2.103 177 K HA -0.082 4.238 4.320 -0.001 0.000 0.207 177 K C 0.951 177.535 176.600 -0.026 0.000 1.048 177 K CA 0.259 56.502 56.287 -0.072 0.000 0.930 177 K CB -0.672 31.796 32.500 -0.054 0.000 0.716 177 K HN 0.128 nan 8.250 nan 0.000 0.444 178 N N 1.965 120.661 118.700 -0.005 0.000 2.452 178 N HA 0.004 4.743 4.740 -0.001 0.000 0.266 178 N C -2.016 173.549 175.510 0.093 0.000 1.175 178 N CA -1.341 51.740 53.050 0.052 0.000 0.945 178 N CB 1.351 39.887 38.487 0.081 0.000 1.063 178 N HN -0.155 nan 8.380 nan 0.000 0.472 179 P HA -0.076 nan 4.420 nan 0.000 0.221 179 P C 0.458 177.806 177.300 0.080 0.000 1.145 179 P CA 0.948 64.087 63.100 0.065 0.000 0.795 179 P CB 0.250 31.974 31.700 0.039 0.000 0.775 180 A N -2.283 120.587 122.820 0.083 0.000 2.218 180 A HA -0.035 4.284 4.320 -0.001 0.000 0.209 180 A C 0.689 178.323 177.584 0.083 0.000 1.168 180 A CA -0.258 51.819 52.037 0.066 0.000 0.804 180 A CB -1.349 17.680 19.000 0.048 0.000 0.834 180 A HN 0.144 nan 8.150 nan 0.000 0.482 181 Y N 0.858 121.163 120.300 0.009 0.000 2.717 181 Y HA 0.258 4.807 4.550 -0.001 0.000 0.330 181 Y C -0.344 175.566 175.900 0.017 0.000 1.217 181 Y CA -0.206 57.900 58.100 0.010 0.000 1.506 181 Y CB 0.269 38.733 38.460 0.007 0.000 1.268 181 Y HN 0.115 nan 8.280 nan 0.000 0.561 182 I N 9.573 129.699 120.570 -0.739 0.000 2.390 182 I HA 0.299 4.468 4.170 -0.001 0.000 0.283 182 I C -2.368 173.318 176.117 -0.717 0.000 1.016 182 I CA -3.391 57.613 61.300 -0.493 0.000 1.151 182 I CB 1.054 38.922 38.000 -0.219 0.000 1.293 182 I HN 0.554 nan 8.210 nan 0.000 0.458 183 P HA 0.329 nan 4.420 nan 0.000 0.271 183 P C 0.154 177.513 177.300 0.099 0.000 1.216 183 P CA -0.041 63.046 63.100 -0.022 0.000 0.771 183 P CB 0.788 32.633 31.700 0.241 0.000 0.864 184 R N 0.891 121.364 120.500 -0.045 0.000 2.555 184 R HA 0.130 4.470 4.340 -0.001 0.000 0.312 184 R C -0.166 175.827 176.300 -0.511 0.000 0.938 184 R CA -0.167 55.662 56.100 -0.452 0.000 1.112 184 R CB 0.538 30.385 30.300 -0.754 0.000 1.535 184 R HN 0.307 nan 8.270 nan 0.000 0.525 185 K N 1.622 121.913 120.400 -0.181 0.000 2.267 185 K HA 0.588 4.907 4.320 -0.001 0.000 0.282 185 K C 0.076 176.590 176.600 -0.143 0.000 1.078 185 K CA -0.159 56.041 56.287 -0.145 0.000 0.903 185 K CB 1.501 33.990 32.500 -0.018 0.000 1.111 185 K HN 0.241 nan 8.250 nan 0.000 0.475 186 G N 1.083 109.703 108.800 -0.300 0.000 2.347 186 G HA2 0.018 3.978 3.960 -0.001 0.000 0.303 186 G HA3 0.018 3.978 3.960 -0.001 0.000 0.303 186 G C 0.179 174.882 174.900 -0.329 0.000 1.481 186 G CA -1.041 43.911 45.100 -0.247 0.000 0.914 186 G HN 0.387 nan 8.290 nan 0.000 0.638 187 L N 0.453 121.627 121.223 -0.081 0.000 2.265 187 L HA 0.011 4.350 4.340 -0.001 0.000 0.215 187 L C 2.789 179.633 176.870 -0.044 0.000 1.117 187 L CA 1.817 56.633 54.840 -0.040 0.000 0.782 187 L CB -0.544 41.538 42.059 0.038 0.000 0.914 187 L HN 0.658 nan 8.230 nan 0.000 0.441 188 F N -1.249 118.741 119.950 0.067 0.000 2.293 188 F HA -0.107 4.420 4.527 -0.001 0.000 0.300 188 F C 1.078 176.916 175.800 0.063 0.000 1.086 188 F CA -0.229 57.801 58.000 0.051 0.000 1.375 188 F CB -1.003 38.033 39.000 0.060 0.000 1.045 188 F HN -0.165 nan 8.300 nan 0.000 0.516 189 F N 3.219 122.710 119.950 -0.765 0.000 2.468 189 F HA 0.224 4.751 4.527 -0.001 0.000 0.356 189 F C 0.781 176.414 175.800 -0.279 0.000 1.167 189 F CA -0.814 56.921 58.000 -0.441 0.000 1.135 189 F CB -0.074 38.612 39.000 -0.523 0.000 1.197 189 F HN 0.109 nan 8.300 nan 0.000 0.569 190 E N 4.143 123.948 120.200 -0.658 0.000 2.451 190 E HA 0.035 4.384 4.350 -0.001 0.000 0.194 190 E C -0.066 176.154 176.600 -0.633 0.000 1.027 190 E CA -0.159 55.932 56.400 -0.515 0.000 0.914 190 E CB 0.072 29.552 29.700 -0.367 0.000 1.054 190 E HN 0.562 nan 8.360 nan 0.000 0.461 191 H N 0.735 119.355 119.070 -0.750 0.000 2.488 191 H HA 0.141 4.696 4.556 -0.001 0.000 0.347 191 H C -0.329 174.846 175.328 -0.255 0.000 1.174 191 H CA -0.374 55.362 56.048 -0.520 0.000 1.307 191 H CB 0.993 30.358 29.762 -0.661 0.000 1.517 191 H HN -0.015 nan 8.280 nan 0.000 0.554 192 D N 1.868 122.282 120.400 0.023 0.000 2.380 192 D HA 0.143 4.782 4.640 -0.001 0.000 0.230 192 D C -0.543 175.806 176.300 0.080 0.000 1.154 192 D CA -0.348 53.675 54.000 0.039 0.000 0.859 192 D CB -0.000 40.811 40.800 0.019 0.000 1.045 192 D HN 0.274 nan 8.370 nan 0.000 0.495 193 L N 5.064 126.363 121.223 0.126 0.000 2.288 193 L HA 0.374 4.713 4.340 -0.001 0.000 0.283 193 L C 1.390 178.300 176.870 0.066 0.000 1.072 193 L CA -0.599 54.314 54.840 0.121 0.000 0.862 193 L CB 0.503 42.663 42.059 0.168 0.000 1.245 193 L HN 0.219 nan 8.230 nan 0.000 0.432 217 R N 0.432 120.999 120.500 0.111 0.000 2.698 217 R HA 0.069 4.408 4.340 -0.001 0.000 0.266 217 R C -0.175 176.284 176.300 0.264 0.000 1.026 217 R CA 0.010 56.198 56.100 0.145 0.000 1.102 217 R CB 0.580 30.927 30.300 0.078 0.000 0.978 217 R HN 0.467 nan 8.270 nan 0.000 0.436 218 W N 1.726 122.987 121.300 -0.065 0.000 2.238 218 W HA 0.150 4.809 4.660 -0.001 0.000 0.321 218 W C 0.613 177.046 176.519 -0.143 0.000 1.293 218 W CA 0.016 57.301 57.345 -0.099 0.000 1.204 218 W CB 0.373 29.760 29.460 -0.122 0.000 1.167 218 W HN 0.262 nan 8.180 nan 0.000 0.553 219 E N 1.092 121.306 120.200 0.023 0.000 2.256 219 E HA 0.153 4.502 4.350 -0.001 0.000 0.267 219 E C -0.862 175.671 176.600 -0.112 0.000 0.892 219 E CA -1.041 55.334 56.400 -0.040 0.000 0.775 219 E CB 1.233 30.944 29.700 0.018 0.000 1.207 219 E HN 0.390 nan 8.360 nan 0.000 0.420 220 H N 1.393 120.516 119.070 0.087 0.000 2.983 220 H HA 0.023 4.579 4.556 -0.001 0.000 0.222 220 H C 0.431 175.830 175.328 0.118 0.000 1.828 220 H CA -0.063 56.038 56.048 0.089 0.000 1.309 220 H CB 0.059 29.852 29.762 0.051 0.000 1.644 220 H HN 0.311 nan 8.280 nan 0.000 0.561 221 D N -0.273 120.212 120.400 0.141 0.000 2.349 221 D HA -0.082 4.557 4.640 -0.001 0.000 0.215 221 D C 1.012 177.371 176.300 0.098 0.000 1.016 221 D CA 0.287 54.352 54.000 0.108 0.000 0.870 221 D CB 0.247 41.076 40.800 0.048 0.000 0.917 221 D HN 0.340 nan 8.370 nan 0.000 0.524 222 K N -0.485 119.986 120.400 0.118 0.000 2.358 222 K HA 0.103 4.422 4.320 -0.001 0.000 0.197 222 K C 0.016 176.686 176.600 0.118 0.000 1.025 222 K CA -0.559 55.779 56.287 0.084 0.000 1.104 222 K CB 0.430 32.963 32.500 0.054 0.000 0.855 222 K HN 0.053 nan 8.250 nan 0.000 0.531 223 F N 2.407 122.388 119.950 0.052 0.000 2.504 223 F HA 0.173 4.700 4.527 -0.001 0.000 0.369 223 F C -0.024 175.790 175.800 0.023 0.000 1.082 223 F CA -0.436 57.587 58.000 0.039 0.000 1.216 223 F CB 0.467 39.492 39.000 0.043 0.000 1.108 223 F HN -0.242 nan 8.300 nan 0.000 0.554 224 R N 4.849 124.834 120.500 -0.858 0.000 2.507 224 R HA 0.205 4.544 4.340 -0.001 0.000 0.298 224 R C 0.631 176.403 176.300 -0.881 0.000 1.087 224 R CA -0.428 55.277 56.100 -0.659 0.000 0.917 224 R CB 0.869 30.991 30.300 -0.297 0.000 1.173 224 R HN 0.743 nan 8.270 nan 0.000 0.472 225 E N 1.889 121.593 120.200 -0.827 0.000 2.187 225 E HA -0.239 4.111 4.350 -0.001 0.000 0.199 225 E C 0.595 177.052 176.600 -0.239 0.000 1.004 225 E CA 2.237 58.373 56.400 -0.440 0.000 0.813 225 E CB 0.161 29.792 29.700 -0.116 0.000 0.736 225 E HN 0.736 nan 8.360 nan 0.000 0.468 226 D N -0.697 119.581 120.400 -0.204 0.000 2.336 226 D HA -0.111 4.528 4.640 -0.001 0.000 0.229 226 D C 0.471 176.701 176.300 -0.118 0.000 1.061 226 D CA 0.682 54.609 54.000 -0.122 0.000 0.875 226 D CB -0.271 40.477 40.800 -0.087 0.000 0.904 226 D HN 0.597 nan 8.370 nan 0.000 0.525 227 E N -1.071 119.030 120.200 -0.165 0.000 2.641 227 E HA 0.103 4.452 4.350 -0.001 0.000 0.224 227 E C 0.775 177.320 176.600 -0.092 0.000 0.951 227 E CA -0.275 56.056 56.400 -0.114 0.000 1.102 227 E CB 0.111 29.749 29.700 -0.104 0.000 1.091 227 E HN -0.030 nan 8.360 nan 0.000 0.507 228 Q N 0.862 120.595 119.800 -0.111 0.000 2.155 228 Q HA 0.389 4.729 4.340 -0.001 0.000 0.220 228 Q C -0.024 175.993 176.000 0.028 0.000 0.819 228 Q CA -0.051 55.740 55.803 -0.020 0.000 1.032 228 Q CB 1.521 30.277 28.738 0.031 0.000 1.151 228 Q HN 0.279 nan 8.270 nan 0.000 0.487 229 A N 1.863 124.683 122.820 0.000 0.000 2.279 229 A HA 0.641 4.960 4.320 -0.001 0.000 0.303 229 A C -2.055 175.536 177.584 0.012 0.000 1.108 229 A CA -1.145 50.900 52.037 0.014 0.000 0.830 229 A CB -0.136 18.865 19.000 0.002 0.000 1.106 229 A HN -0.008 nan 8.150 nan 0.000 0.493 230 P HA 0.086 nan 4.420 nan 0.000 0.265 230 P C -0.285 177.020 177.300 0.008 0.000 1.187 230 P CA 0.140 63.248 63.100 0.013 0.000 0.766 230 P CB 0.295 32.002 31.700 0.011 0.000 0.820 231 K N 0.943 121.349 120.400 0.010 0.000 2.552 231 K HA 0.071 4.390 4.320 -0.001 0.000 0.276 231 K C 0.752 177.356 176.600 0.006 0.000 0.960 231 K CA 0.326 56.618 56.287 0.009 0.000 0.961 231 K CB 0.002 32.513 32.500 0.019 0.000 0.902 231 K HN 0.603 nan 8.250 nan 0.000 0.515 232 S N 0.991 116.693 115.700 0.003 0.000 2.601 232 S HA 0.122 4.591 4.470 -0.001 0.000 0.271 232 S C 1.119 175.723 174.600 0.005 0.000 1.305 232 S CA -0.753 57.448 58.200 0.002 0.000 1.022 232 S CB 1.733 64.932 63.200 -0.002 0.000 0.940 232 S HN 0.731 nan 8.310 nan 0.000 0.525 233 R N 0.510 121.013 120.500 0.005 0.000 2.119 233 R HA -0.224 4.116 4.340 -0.001 0.000 0.246 233 R C 2.193 178.499 176.300 0.009 0.000 1.146 233 R CA 2.157 58.261 56.100 0.007 0.000 0.962 233 R CB -0.570 29.735 30.300 0.008 0.000 0.863 233 R HN 0.816 nan 8.270 nan 0.000 0.442 234 Q N 0.935 120.739 119.800 0.006 0.000 2.096 234 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 234 Q C 1.564 177.561 176.000 -0.005 0.000 0.982 234 Q CA 2.143 57.948 55.803 0.003 0.000 0.850 234 Q CB -0.070 28.668 28.738 -0.000 0.000 0.901 234 Q HN 0.489 nan 8.270 nan 0.000 0.422 235 E N -0.231 119.964 120.200 -0.008 0.000 2.058 235 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 235 E C 2.067 178.654 176.600 -0.020 0.000 0.997 235 E CA 1.385 57.773 56.400 -0.020 0.000 0.801 235 E CB -0.259 29.433 29.700 -0.014 0.000 0.746 235 E HN 0.379 nan 8.360 nan 0.000 0.450 236 L N 0.660 121.898 121.223 0.025 0.000 2.012 236 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 236 L C 2.586 179.496 176.870 0.065 0.000 1.073 236 L CA 1.125 56.028 54.840 0.104 0.000 0.748 236 L CB -0.539 41.563 42.059 0.071 0.000 0.891 236 L HN 0.172 nan 8.230 nan 0.000 0.431 237 I N 0.117 120.700 120.570 0.022 0.000 2.179 237 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 237 I C 2.836 178.953 176.117 0.001 0.000 1.088 237 I CA 1.226 62.541 61.300 0.026 0.000 1.357 237 I CB -0.415 37.606 38.000 0.036 0.000 1.051 237 I HN 0.206 nan 8.210 nan 0.000 0.409 238 A N 0.350 123.153 122.820 -0.028 0.000 1.940 238 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 238 A C 2.192 179.707 177.584 -0.115 0.000 1.176 238 A CA 1.629 53.634 52.037 -0.053 0.000 0.631 238 A CB -0.593 18.376 19.000 -0.053 0.000 0.814 238 A HN 0.401 nan 8.150 nan 0.000 0.446 239 L N -2.459 118.636 121.223 -0.213 0.000 2.168 239 L HA 0.135 4.474 4.340 -0.001 0.000 0.203 239 L C 1.733 178.297 176.870 -0.510 0.000 1.078 239 L CA 1.740 56.305 54.840 -0.457 0.000 0.780 239 L CB -0.650 40.952 42.059 -0.762 0.000 0.939 239 L HN 0.425 nan 8.230 nan 0.000 0.451 240 Y N -0.742 119.506 120.300 -0.087 0.000 2.444 240 Y HA 0.493 5.042 4.550 -0.001 0.000 0.249 240 Y C 1.829 177.715 175.900 -0.023 0.000 1.134 240 Y CA 0.121 58.151 58.100 -0.117 0.000 1.261 240 Y CB 0.170 38.450 38.460 -0.300 0.000 1.143 240 Y HN 0.218 nan 8.280 nan 0.000 0.523 241 G N -0.105 108.769 108.800 0.122 0.000 2.199 241 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.254 241 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.254 241 G C -0.136 174.959 174.900 0.324 0.000 0.982 241 G CA 0.400 45.620 45.100 0.200 0.000 0.632 241 G HN 0.561 nan 8.290 nan 0.000 0.529 242 Y N -2.638 117.715 120.300 0.089 0.000 2.774 242 Y HA 0.610 5.159 4.550 -0.001 0.000 0.346 242 Y C -1.022 174.914 175.900 0.060 0.000 1.222 242 Y CA -1.072 57.061 58.100 0.055 0.000 1.088 242 Y CB 0.382 38.860 38.460 0.029 0.000 1.354 242 Y HN 0.020 nan 8.280 nan 0.000 0.455 243 D N 2.453 122.906 120.400 0.088 0.000 2.416 243 D HA 0.123 4.762 4.640 -0.001 0.000 0.240 243 D C 1.150 177.396 176.300 -0.090 0.000 1.250 243 D CA 0.017 54.004 54.000 -0.021 0.000 0.967 243 D CB 0.258 41.078 40.800 0.034 0.000 1.059 243 D HN 0.699 nan 8.370 nan 0.000 0.512 244 I N 0.853 121.210 120.570 -0.355 0.000 2.567 244 I HA -0.159 4.010 4.170 -0.001 0.000 0.257 244 I C 1.758 177.777 176.117 -0.164 0.000 1.184 244 I CA 0.529 61.614 61.300 -0.357 0.000 1.451 244 I CB -0.089 37.560 38.000 -0.586 0.000 1.089 244 I HN 0.075 nan 8.210 nan 0.000 0.441 245 R N 1.085 121.508 120.500 -0.128 0.000 2.193 245 R HA -0.021 4.318 4.340 -0.001 0.000 0.229 245 R C 2.120 178.363 176.300 -0.096 0.000 1.110 245 R CA 1.366 57.412 56.100 -0.090 0.000 0.988 245 R CB -0.315 29.950 30.300 -0.059 0.000 0.871 245 R HN 0.447 nan 8.270 nan 0.000 0.458 246 S N 0.285 115.934 115.700 -0.084 0.000 2.470 246 S HA 0.151 4.621 4.470 -0.001 0.000 0.222 246 S C 0.729 175.181 174.600 -0.247 0.000 1.024 246 S CA 0.082 58.209 58.200 -0.120 0.000 0.931 246 S CB 0.513 63.690 63.200 -0.038 0.000 0.791 246 S HN 0.345 nan 8.310 nan 0.000 0.513 247 A N 2.423 125.166 122.820 -0.128 0.000 2.327 247 A HA 0.468 4.787 4.320 -0.001 0.000 0.283 247 A C -0.404 177.063 177.584 -0.194 0.000 1.127 247 A CA -0.407 51.553 52.037 -0.130 0.000 0.810 247 A CB 0.141 19.218 19.000 0.129 0.000 1.066 247 A HN 0.398 nan 8.150 nan 0.000 0.492 248 H N 2.960 122.050 119.070 0.034 0.000 2.620 248 H HA 0.191 4.746 4.556 -0.001 0.000 0.313 248 H C 0.203 175.537 175.328 0.010 0.000 1.075 248 H CA 0.107 56.165 56.048 0.016 0.000 1.397 248 H CB 0.557 30.325 29.762 0.010 0.000 1.446 248 H HN 0.860 nan 8.280 nan 0.000 0.493 249 N N 0.000 118.767 118.700 0.111 0.000 1.763 249 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 249 N CA 0.000 53.087 53.050 0.061 0.000 0.885 249 N CB 0.000 38.524 38.487 0.062 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667