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 3c6w_1_A DATA FIRST_RESID 185 DATA SEQUENCE EPTYCLCHQV SYGEMIGCDN PDCPIEWFHF ACVDLTTKPK GKWFCPRCVQ DATA SEQUENCE E 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 185 E HA 0.000 nan 4.350 nan 0.000 0.291 185 E C 0.000 176.607 176.600 0.012 0.000 1.382 185 E CA 0.000 56.415 56.400 0.024 0.000 0.976 185 E CB 0.000 29.707 29.700 0.012 0.000 0.812 186 P HA 0.055 nan 4.420 nan 0.000 0.268 186 P C -0.265 176.916 177.300 -0.199 0.000 1.189 186 P CA 0.860 63.870 63.100 -0.150 0.000 0.771 186 P CB 0.630 32.214 31.700 -0.193 0.000 0.822 187 T N -1.068 113.275 114.554 -0.350 0.000 2.932 187 T HA 0.745 5.109 4.350 0.023 0.000 0.289 187 T C -0.766 173.637 174.700 -0.495 0.000 1.039 187 T CA -0.584 61.402 62.100 -0.189 0.000 1.024 187 T CB 1.082 69.948 68.868 -0.004 0.000 1.090 187 T HN 0.317 nan 8.240 nan 0.000 0.496 188 Y N -1.113 119.185 120.300 -0.003 0.000 2.896 188 Y HA 0.651 5.213 4.550 0.020 0.000 0.317 188 Y C 0.802 176.558 175.900 -0.241 0.000 1.444 188 Y CA -1.049 56.968 58.100 -0.139 0.000 1.084 188 Y CB 0.596 38.941 38.460 -0.191 0.000 1.382 188 Y HN 1.273 nan 8.280 nan 0.000 0.471 189 C N -0.198 118.926 119.300 -0.295 0.000 0.168 189 C HA -0.252 4.221 4.460 0.023 0.000 0.017 189 C C 1.520 176.286 174.990 -0.373 0.000 0.171 189 C CA -0.092 58.667 59.018 -0.432 0.000 0.499 189 C CB -1.151 26.581 27.740 -0.014 0.000 3.212 189 C HN 0.850 nan 8.230 nan 0.000 1.118 190 L N 1.337 122.507 121.223 -0.089 0.000 2.492 190 L HA 0.026 4.380 4.340 0.023 0.000 0.223 190 L C 2.159 178.940 176.870 -0.148 0.000 1.132 190 L CA 1.432 56.217 54.840 -0.091 0.000 0.850 190 L CB -0.465 41.697 42.059 0.173 0.000 0.966 190 L HN 0.951 nan 8.230 nan 0.000 0.454 191 C N -3.106 116.169 119.300 -0.043 0.000 2.673 191 C HA 0.157 4.631 4.460 0.023 0.000 0.264 191 C C 1.182 176.262 174.990 0.150 0.000 1.304 191 C CA -0.454 58.626 59.018 0.103 0.000 1.727 191 C CB -0.816 27.024 27.740 0.167 0.000 1.932 191 C HN 0.606 nan 8.230 nan 0.000 0.563 192 H N 0.562 119.705 119.070 0.121 0.000 2.770 192 H HA -0.099 4.464 4.556 0.012 0.000 0.309 192 H C -0.343 175.051 175.328 0.110 0.000 1.206 192 H CA 1.502 57.599 56.048 0.082 0.000 1.147 192 H CB -1.669 28.123 29.762 0.049 0.000 1.422 192 H HN 0.668 nan 8.280 nan 0.000 0.420 193 Q N 0.012 119.957 119.800 0.242 0.000 2.306 193 Q HA 0.529 4.883 4.340 0.023 0.000 0.269 193 Q C 1.156 177.351 176.000 0.324 0.000 1.053 193 Q CA -0.647 55.305 55.803 0.249 0.000 0.879 193 Q CB 2.024 30.910 28.738 0.246 0.000 1.344 193 Q HN 0.181 nan 8.270 nan 0.000 0.464 194 V N -1.130 118.954 119.914 0.285 0.000 3.287 194 V HA 0.227 4.360 4.120 0.023 0.000 0.306 194 V C 0.618 176.987 176.094 0.458 0.000 1.103 194 V CA -0.632 61.855 62.300 0.313 0.000 1.159 194 V CB 0.641 32.593 31.823 0.214 0.000 1.036 194 V HN 0.740 nan 8.190 nan 0.000 0.487 195 S N 2.501 118.427 115.700 0.377 0.000 2.562 195 S HA 0.523 5.007 4.470 0.023 0.000 0.281 195 S C -0.671 174.096 174.600 0.278 0.000 1.333 195 S CA 0.117 58.450 58.200 0.222 0.000 1.052 195 S CB -0.333 62.803 63.200 -0.106 0.000 0.884 195 S HN 1.629 nan 8.310 nan 0.000 0.506 196 Y N 0.710 121.151 120.300 0.234 0.000 2.620 196 Y HA 0.583 5.147 4.550 0.023 0.000 0.331 196 Y C 0.073 176.013 175.900 0.067 0.000 1.173 196 Y CA -0.733 57.407 58.100 0.066 0.000 1.076 196 Y CB 0.197 38.645 38.460 -0.020 0.000 1.336 196 Y HN 1.189 nan 8.280 nan 0.000 0.459 197 G N 1.437 110.357 108.800 0.201 0.000 2.598 197 G HA2 -0.249 3.724 3.960 0.023 0.000 0.269 197 G HA3 -0.249 3.724 3.960 0.023 0.000 0.269 197 G C -0.549 174.259 174.900 -0.153 0.000 1.289 197 G CA 0.234 45.367 45.100 0.055 0.000 0.926 197 G HN 1.077 nan 8.290 nan 0.000 0.567 198 E N 0.035 120.034 120.200 -0.334 0.000 2.313 198 E HA 0.534 4.897 4.350 0.023 0.000 0.276 198 E C 0.430 176.629 176.600 -0.669 0.000 1.031 198 E CA -0.038 55.941 56.400 -0.702 0.000 0.857 198 E CB 0.391 29.319 29.700 -1.287 0.000 1.040 198 E HN 0.394 nan 8.360 nan 0.000 0.408 199 M N 3.624 122.970 119.600 -0.423 0.000 2.530 199 M HA 0.467 4.960 4.480 0.023 0.000 0.307 199 M C -0.704 175.757 176.300 0.267 0.000 1.161 199 M CA -0.829 54.426 55.300 -0.076 0.000 0.903 199 M CB 2.198 34.675 32.600 -0.205 0.000 1.711 199 M HN 0.483 nan 8.290 nan 0.000 0.451 200 I N 0.629 121.408 120.570 0.348 0.000 2.530 200 I HA 0.743 4.926 4.170 0.023 0.000 0.297 200 I C -0.247 175.855 176.117 -0.024 0.000 1.011 200 I CA -0.396 60.980 61.300 0.127 0.000 1.107 200 I CB 1.778 39.514 38.000 -0.440 0.000 1.285 200 I HN 0.764 nan 8.210 nan 0.000 0.436 201 G N 5.591 114.153 108.800 -0.397 0.000 2.348 201 G HA2 0.371 4.345 3.960 0.023 0.000 0.312 201 G HA3 0.371 4.345 3.960 0.023 0.000 0.312 201 G C -0.920 173.866 174.900 -0.189 0.000 1.126 201 G CA -0.411 44.151 45.100 -0.895 0.000 0.865 201 G HN 0.757 nan 8.290 nan 0.000 0.474 202 C N 2.123 121.402 119.300 -0.036 0.000 2.593 202 C HA 0.278 4.752 4.460 0.023 0.000 0.409 202 C C 1.016 175.859 174.990 -0.244 0.000 1.304 202 C CA -0.560 58.457 59.018 -0.001 0.000 2.007 202 C CB 0.083 27.866 27.740 0.071 0.000 2.614 202 C HN 0.769 nan 8.230 nan 0.000 0.585 203 D N 2.579 122.665 120.400 -0.523 0.000 2.328 203 D HA 0.029 4.682 4.640 0.023 0.000 0.226 203 D C 0.189 176.330 176.300 -0.265 0.000 1.066 203 D CA 0.590 54.258 54.000 -0.552 0.000 0.861 203 D CB -0.157 40.131 40.800 -0.852 0.000 0.912 203 D HN 0.663 nan 8.370 nan 0.000 0.521 204 N N 1.828 120.502 118.700 -0.043 0.000 2.406 204 N HA 0.051 4.804 4.740 0.023 0.000 0.251 204 N C -1.545 174.002 175.510 0.062 0.000 1.069 204 N CA -1.677 51.487 53.050 0.190 0.000 0.947 204 N CB 1.560 40.191 38.487 0.241 0.000 1.111 204 N HN -0.140 nan 8.380 nan 0.000 0.497 205 P HA -0.060 nan 4.420 nan 0.000 0.225 205 P C -0.362 176.961 177.300 0.039 0.000 1.148 205 P CA 0.979 64.097 63.100 0.031 0.000 0.779 205 P CB 0.461 32.181 31.700 0.033 0.000 0.780 206 D N -1.041 119.387 120.400 0.047 0.000 2.340 206 D HA 0.018 4.672 4.640 0.023 0.000 0.217 206 D C 0.385 176.715 176.300 0.051 0.000 1.081 206 D CA -0.148 53.878 54.000 0.043 0.000 0.842 206 D CB -0.801 40.020 40.800 0.035 0.000 0.934 206 D HN 0.128 nan 8.370 nan 0.000 0.511 207 C N 3.198 122.535 119.300 0.061 0.000 2.634 207 C HA 0.085 4.558 4.460 0.023 0.000 0.418 207 C C -0.478 174.559 174.990 0.078 0.000 1.373 207 C CA -1.163 57.904 59.018 0.082 0.000 1.756 207 C CB 0.551 28.353 27.740 0.104 0.000 2.589 207 C HN 0.223 nan 8.230 nan 0.000 0.602 208 P HA -0.001 nan 4.420 nan 0.000 0.231 208 P C 1.215 178.549 177.300 0.056 0.000 1.168 208 P CA 1.347 64.487 63.100 0.066 0.000 0.779 208 P CB 0.192 31.930 31.700 0.064 0.000 0.844 209 I N -0.361 120.243 120.570 0.057 0.000 2.556 209 I HA -0.074 4.109 4.170 0.023 0.000 0.251 209 I C 1.540 177.637 176.117 -0.035 0.000 1.105 209 I CA 0.586 61.846 61.300 -0.066 0.000 1.436 209 I CB -0.386 37.467 38.000 -0.246 0.000 1.139 209 I HN -0.100 nan 8.210 nan 0.000 0.438 210 E N -1.160 119.068 120.200 0.047 0.000 4.908 210 E HA -0.277 4.086 4.350 0.023 0.000 0.164 210 E C -0.307 176.138 176.600 -0.258 0.000 1.196 210 E CA 1.800 58.176 56.400 -0.040 0.000 2.347 210 E CB -1.041 28.695 29.700 0.060 0.000 1.786 210 E HN 0.419 nan 8.360 nan 0.000 0.456 211 W N -0.302 120.965 121.300 -0.056 0.000 2.819 211 W HA 0.687 5.362 4.660 0.024 0.000 0.337 211 W C -0.647 175.617 176.519 -0.425 0.000 1.077 211 W CA -0.603 56.670 57.345 -0.120 0.000 1.226 211 W CB 1.049 30.276 29.460 -0.388 0.000 1.419 211 W HN -0.086 nan 8.180 nan 0.000 0.502 212 F N 0.308 120.300 119.950 0.070 0.000 2.588 212 F HA 0.367 4.899 4.527 0.010 0.000 0.310 212 F C -0.013 175.702 175.800 -0.142 0.000 1.082 212 F CA -1.490 56.493 58.000 -0.028 0.000 0.929 212 F CB 1.273 40.342 39.000 0.115 0.000 1.254 212 F HN 0.201 nan 8.300 nan 0.000 0.455 213 H N 1.819 120.970 119.070 0.135 0.000 2.683 213 H HA 0.178 4.747 4.556 0.021 0.000 0.339 213 H C 0.830 176.276 175.328 0.197 0.000 1.081 213 H CA 0.093 56.136 56.048 -0.007 0.000 1.432 213 H CB 0.715 30.310 29.762 -0.280 0.000 1.462 213 H HN 0.649 nan 8.280 nan 0.000 0.557 214 F N 1.302 121.268 119.950 0.028 0.000 2.063 214 F HA -0.352 4.188 4.527 0.022 0.000 0.298 214 F C 2.550 178.371 175.800 0.035 0.000 1.109 214 F CA 0.825 58.813 58.000 -0.020 0.000 1.212 214 F CB -0.152 38.833 39.000 -0.026 0.000 0.973 214 F HN 0.709 nan 8.300 nan 0.000 0.480 215 A N -0.954 122.039 122.820 0.288 0.000 1.940 215 A HA -0.240 4.093 4.320 0.023 0.000 0.219 215 A C 2.087 179.775 177.584 0.173 0.000 1.176 215 A CA 1.731 53.885 52.037 0.195 0.000 0.631 215 A CB -1.499 17.618 19.000 0.195 0.000 0.814 215 A HN 0.557 nan 8.150 nan 0.000 0.446 216 C N -0.936 118.494 119.300 0.218 0.000 2.419 216 C HA 0.013 4.487 4.460 0.023 0.000 0.283 216 C C 2.026 177.131 174.990 0.191 0.000 1.373 216 C CA 1.128 60.276 59.018 0.217 0.000 1.781 216 C CB -1.221 26.689 27.740 0.284 0.000 1.886 216 C HN 0.643 nan 8.230 nan 0.000 0.520 217 V N -2.770 117.241 119.914 0.161 0.000 3.121 217 V HA 0.322 4.455 4.120 0.023 0.000 0.344 217 V C -0.270 175.858 176.094 0.058 0.000 1.390 217 V CA 0.021 62.395 62.300 0.124 0.000 1.177 217 V CB -0.878 31.029 31.823 0.141 0.000 1.163 217 V HN 0.397 nan 8.190 nan 0.000 0.484 218 D N 0.702 121.136 120.400 0.056 0.000 2.708 218 D HA -0.175 4.478 4.640 0.023 0.000 0.236 218 D C -0.174 176.105 176.300 -0.034 0.000 1.146 218 D CA 0.911 54.929 54.000 0.029 0.000 0.662 218 D CB -1.129 39.692 40.800 0.035 0.000 1.059 218 D HN 0.521 nan 8.370 nan 0.000 0.428 219 L N -0.307 120.856 121.223 -0.099 0.000 2.329 219 L HA 0.336 4.689 4.340 0.023 0.000 0.279 219 L C 1.557 178.352 176.870 -0.124 0.000 1.014 219 L CA -0.504 54.176 54.840 -0.266 0.000 0.814 219 L CB 1.972 43.593 42.059 -0.731 0.000 1.257 219 L HN -0.178 nan 8.230 nan 0.000 0.424 220 T N -1.152 113.354 114.554 -0.081 0.000 3.038 220 T HA 0.070 4.434 4.350 0.023 0.000 0.244 220 T C 0.499 175.263 174.700 0.107 0.000 1.016 220 T CA 0.450 62.586 62.100 0.061 0.000 1.098 220 T CB 0.452 69.342 68.868 0.037 0.000 0.954 220 T HN 0.740 nan 8.240 nan 0.000 0.469 221 T N 1.048 115.586 114.554 -0.027 0.000 2.893 221 T HA 0.564 4.927 4.350 0.023 0.000 0.291 221 T C -0.805 173.795 174.700 -0.166 0.000 1.028 221 T CA -1.199 60.914 62.100 0.021 0.000 0.995 221 T CB 1.959 70.834 68.868 0.012 0.000 1.051 221 T HN 0.290 nan 8.240 nan 0.000 0.470 222 K N 2.467 122.840 120.400 -0.044 0.000 2.451 222 K HA 0.319 4.653 4.320 0.023 0.000 0.280 222 K C -2.098 174.405 176.600 -0.161 0.000 1.020 222 K CA -1.016 55.165 56.287 -0.177 0.000 1.008 222 K CB -0.236 32.307 32.500 0.073 0.000 0.917 222 K HN 0.403 nan 8.250 nan 0.000 0.478 223 P HA 0.093 nan 4.420 nan 0.000 0.274 223 P C -1.049 176.222 177.300 -0.047 0.000 1.256 223 P CA -0.438 62.595 63.100 -0.111 0.000 0.795 223 P CB 0.580 32.225 31.700 -0.091 0.000 1.038 224 K N 0.297 120.690 120.400 -0.011 0.000 2.130 224 K HA 0.567 4.901 4.320 0.023 0.000 0.268 224 K C 0.809 177.423 176.600 0.022 0.000 0.983 224 K CA 0.027 56.317 56.287 0.004 0.000 0.893 224 K CB 0.745 33.249 32.500 0.007 0.000 1.066 224 K HN 0.977 nan 8.250 nan 0.000 0.450 225 G N 2.207 111.019 108.800 0.021 0.000 2.725 225 G HA2 -0.215 3.759 3.960 0.023 0.000 0.220 225 G HA3 -0.215 3.759 3.960 0.023 0.000 0.220 225 G C -0.770 174.149 174.900 0.033 0.000 1.357 225 G CA -0.764 44.354 45.100 0.029 0.000 0.866 225 G HN 0.414 nan 8.290 nan 0.000 0.548 226 K N -1.150 119.268 120.400 0.030 0.000 2.440 226 K HA 0.315 4.649 4.320 0.023 0.000 0.270 226 K C -0.407 176.201 176.600 0.012 0.000 0.980 226 K CA 0.305 56.573 56.287 -0.031 0.000 0.953 226 K CB 0.920 33.418 32.500 -0.003 0.000 0.925 226 K HN 0.686 nan 8.250 nan 0.000 0.497 227 W N 2.709 123.774 121.300 -0.391 0.000 3.097 227 W HA 0.388 5.065 4.660 0.029 0.000 0.335 227 W C -1.746 174.425 176.519 -0.580 0.000 1.114 227 W CA -0.730 56.423 57.345 -0.320 0.000 1.231 227 W CB 0.913 30.218 29.460 -0.259 0.000 1.388 227 W HN 0.344 nan 8.180 nan 0.000 0.485 228 F N 6.016 125.389 119.950 -0.961 0.000 2.520 228 F HA 0.422 4.960 4.527 0.019 0.000 0.322 228 F C 0.928 175.750 175.800 -1.630 0.000 1.103 228 F CA -0.978 56.454 58.000 -0.947 0.000 0.926 228 F CB 0.836 39.530 39.000 -0.510 0.000 1.154 228 F HN 0.521 nan 8.300 nan 0.000 0.453 229 C N 2.360 120.875 119.300 -1.308 0.000 2.705 229 C HA 0.291 4.765 4.460 0.023 0.000 0.365 229 C C -1.313 173.313 174.990 -0.606 0.000 1.353 229 C CA -1.027 57.222 59.018 -1.281 0.000 2.339 229 C CB 0.756 27.833 27.740 -1.104 0.000 2.576 229 C HN 0.713 nan 8.230 nan 0.000 0.716 230 P HA -0.146 nan 4.420 nan 0.000 0.216 230 P C 2.004 179.237 177.300 -0.112 0.000 1.150 230 P CA 1.434 64.423 63.100 -0.185 0.000 0.837 230 P CB -0.240 31.413 31.700 -0.079 0.000 0.786 231 R N -0.130 120.333 120.500 -0.063 0.000 2.075 231 R HA -0.098 4.255 4.340 0.023 0.000 0.232 231 R C 1.793 178.073 176.300 -0.033 0.000 1.126 231 R CA 1.826 57.928 56.100 0.002 0.000 0.963 231 R CB -1.273 29.082 30.300 0.091 0.000 0.858 231 R HN 0.180 nan 8.270 nan 0.000 0.435 232 C N 0.024 119.286 119.300 -0.064 0.000 2.446 232 C HA 0.058 4.532 4.460 0.023 0.000 0.279 232 C C 2.753 177.667 174.990 -0.126 0.000 1.366 232 C CA 0.225 59.204 59.018 -0.064 0.000 1.763 232 C CB -0.502 27.231 27.740 -0.012 0.000 1.929 232 C HN 0.267 nan 8.230 nan 0.000 0.509 233 V N 0.481 120.298 119.914 -0.162 0.000 2.548 233 V HA -0.171 3.962 4.120 0.023 0.000 0.249 233 V C 2.004 178.020 176.094 -0.131 0.000 1.055 233 V CA 1.725 63.916 62.300 -0.182 0.000 1.065 233 V CB -0.562 31.146 31.823 -0.192 0.000 0.681 233 V HN 0.636 nan 8.190 nan 0.000 0.462 234 Q N -0.532 119.210 119.800 -0.096 0.000 2.247 234 Q HA 0.159 4.513 4.340 0.023 0.000 0.204 234 Q C 0.931 176.901 176.000 -0.050 0.000 0.872 234 Q CA -0.220 55.543 55.803 -0.066 0.000 0.951 234 Q CB 0.473 29.183 28.738 -0.046 0.000 1.099 234 Q HN 0.689 nan 8.270 nan 0.000 0.501 235 E N 0.000 120.167 120.200 -0.054 0.000 2.725 235 E HA 0.000 4.364 4.350 0.023 0.000 0.291 235 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 235 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440