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 1icf_1_D DATA FIRST_RESID 179 DATA SEQUENCE NNKYWLVKNS WGEEWGMGGY VKMAKDRRNH CGIASAASYP TV 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 179 N HA 0.000 nan 4.740 nan 0.000 0.220 179 N C 0.000 175.524 175.510 0.024 0.000 1.280 179 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 179 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 180 N N 0.686 119.387 118.700 0.001 0.000 2.060 180 N HA -0.162 4.620 4.740 0.069 0.000 0.195 180 N C -0.087 175.417 175.510 -0.009 0.000 1.028 180 N CA 1.617 54.670 53.050 0.005 0.000 0.861 180 N CB -0.310 38.160 38.487 -0.030 0.000 1.029 180 N HN 0.304 nan 8.380 nan 0.000 0.428 181 K N -0.173 120.172 120.400 -0.092 0.000 2.144 181 K HA 0.317 4.678 4.320 0.069 0.000 0.270 181 K C -0.946 175.548 176.600 -0.177 0.000 1.005 181 K CA -0.597 55.540 56.287 -0.250 0.000 0.932 181 K CB 0.746 33.071 32.500 -0.293 0.000 1.021 181 K HN 0.333 nan 8.250 nan 0.000 0.462 182 Y N -1.784 118.389 120.300 -0.211 0.000 2.638 182 Y HA 0.538 5.131 4.550 0.072 0.000 0.335 182 Y C -1.761 174.017 175.900 -0.204 0.000 1.155 182 Y CA -1.823 56.190 58.100 -0.144 0.000 1.046 182 Y CB 0.669 39.116 38.460 -0.022 0.000 1.303 182 Y HN 0.515 nan 8.280 nan 0.000 0.460 183 W N 2.291 123.754 121.300 0.273 0.000 2.496 183 W HA 0.671 5.370 4.660 0.065 0.000 0.327 183 W C -0.868 175.856 176.519 0.342 0.000 1.086 183 W CA -0.885 56.582 57.345 0.203 0.000 1.222 183 W CB 1.822 31.363 29.460 0.134 0.000 1.304 183 W HN 0.448 nan 8.180 nan 0.000 0.547 184 L N 4.266 125.822 121.223 0.554 0.000 2.261 184 L HA 0.442 4.824 4.340 0.069 0.000 0.289 184 L C -0.666 176.413 176.870 0.348 0.000 1.059 184 L CA -0.587 54.495 54.840 0.402 0.000 0.816 184 L CB 0.388 42.633 42.059 0.310 0.000 1.191 184 L HN 0.146 nan 8.230 nan 0.000 0.431 185 V N 5.055 125.163 119.914 0.324 0.000 2.495 185 V HA 0.302 4.464 4.120 0.069 0.000 0.298 185 V C 0.086 176.291 176.094 0.185 0.000 1.031 185 V CA -0.885 61.549 62.300 0.223 0.000 0.871 185 V CB 1.966 33.872 31.823 0.138 0.000 0.988 185 V HN 0.583 nan 8.190 nan 0.000 0.432 186 K N 3.921 124.338 120.400 0.029 0.000 2.262 186 K HA 0.307 4.669 4.320 0.069 0.000 0.282 186 K C -0.288 176.107 176.600 -0.340 0.000 1.066 186 K CA -0.353 55.722 56.287 -0.353 0.000 0.901 186 K CB 0.596 32.963 32.500 -0.220 0.000 1.089 186 K HN 0.704 nan 8.250 nan 0.000 0.476 187 N N 0.674 119.120 118.700 -0.424 0.000 2.448 187 N HA 0.189 4.970 4.740 0.069 0.000 0.274 187 N C -0.657 174.574 175.510 -0.465 0.000 1.239 187 N CA -0.393 52.322 53.050 -0.558 0.000 0.982 187 N CB 1.306 39.276 38.487 -0.862 0.000 1.199 187 N HN 0.521 nan 8.380 nan 0.000 0.576 188 S N -0.252 115.127 115.700 -0.536 0.000 2.558 188 S HA 0.299 4.811 4.470 0.069 0.000 0.238 188 S C -0.692 173.926 174.600 0.030 0.000 1.183 188 S CA -0.697 57.374 58.200 -0.215 0.000 1.185 188 S CB -0.529 62.594 63.200 -0.128 0.000 1.003 188 S HN 0.526 nan 8.310 nan 0.000 0.478 189 W N 1.930 123.121 121.300 -0.182 0.000 2.693 189 W HA 0.623 5.318 4.660 0.057 0.000 0.415 189 W C 1.013 177.517 176.519 -0.025 0.000 0.932 189 W CA -0.648 56.604 57.345 -0.155 0.000 2.200 189 W CB -0.327 28.934 29.460 -0.332 0.000 1.188 189 W HN 0.782 nan 8.180 nan 0.000 0.665 190 G N 0.971 109.877 108.800 0.176 0.000 2.781 190 G HA2 -0.274 3.727 3.960 0.069 0.000 0.683 190 G HA3 -0.274 3.727 3.960 0.069 0.000 0.683 190 G C 0.617 175.622 174.900 0.174 0.000 1.390 190 G CA -0.348 44.839 45.100 0.146 0.000 0.850 190 G HN 0.248 nan 8.290 nan 0.000 0.557 191 E N 0.271 120.552 120.200 0.135 0.000 2.418 191 E HA -0.042 4.350 4.350 0.069 0.000 0.197 191 E C 2.052 178.743 176.600 0.151 0.000 1.026 191 E CA 1.239 57.721 56.400 0.138 0.000 0.862 191 E CB 0.098 29.861 29.700 0.104 0.000 0.799 191 E HN 0.771 nan 8.360 nan 0.000 0.518 192 E N 0.180 120.481 120.200 0.169 0.000 2.216 192 E HA -0.103 4.288 4.350 0.069 0.000 0.192 192 E C 0.570 177.286 176.600 0.192 0.000 0.988 192 E CA 0.117 56.607 56.400 0.149 0.000 0.834 192 E CB -0.080 29.698 29.700 0.131 0.000 0.772 192 E HN 0.179 nan 8.360 nan 0.000 0.479 193 W N 2.085 123.446 121.300 0.101 0.000 2.202 193 W HA 0.305 4.992 4.660 0.045 0.000 0.332 193 W C 1.208 177.782 176.519 0.091 0.000 1.263 193 W CA 1.163 58.586 57.345 0.130 0.000 1.223 193 W CB 0.469 30.080 29.460 0.251 0.000 1.128 193 W HN 0.282 nan 8.180 nan 0.000 0.573 194 G N 4.159 112.304 108.800 -1.091 0.000 2.614 194 G HA2 -0.348 3.653 3.960 0.069 0.000 0.303 194 G HA3 -0.348 3.653 3.960 0.069 0.000 0.303 194 G C -0.184 174.491 174.900 -0.375 0.000 1.270 194 G CA 0.655 45.117 45.100 -1.063 0.000 0.988 194 G HN 0.701 nan 8.290 nan 0.000 0.551 195 M N 2.072 121.543 119.600 -0.215 0.000 2.852 195 M HA 0.445 4.966 4.480 0.069 0.000 0.321 195 M C 1.248 177.597 176.300 0.081 0.000 1.337 195 M CA 0.844 56.109 55.300 -0.059 0.000 1.406 195 M CB 0.419 32.987 32.600 -0.054 0.000 1.152 195 M HN 2.062 nan 8.290 nan 0.000 0.508 196 G N 1.006 109.855 108.800 0.081 0.000 2.198 196 G HA2 -0.203 3.798 3.960 0.069 0.000 0.260 196 G HA3 -0.203 3.798 3.960 0.069 0.000 0.260 196 G C 0.756 175.801 174.900 0.241 0.000 1.025 196 G CA 0.446 45.639 45.100 0.156 0.000 0.769 196 G HN 1.149 nan 8.290 nan 0.000 0.507 197 G N -2.823 106.107 108.800 0.216 0.000 2.195 197 G HA2 -0.214 3.787 3.960 0.069 0.000 0.246 197 G HA3 -0.214 3.787 3.960 0.069 0.000 0.246 197 G C 0.286 175.239 174.900 0.088 0.000 0.984 197 G CA 0.746 45.967 45.100 0.201 0.000 0.633 197 G HN 1.264 nan 8.290 nan 0.000 0.525 198 Y N -1.080 119.317 120.300 0.161 0.000 2.534 198 Y HA 0.754 5.327 4.550 0.039 0.000 0.329 198 Y C 0.365 176.316 175.900 0.085 0.000 1.154 198 Y CA -0.552 57.626 58.100 0.131 0.000 1.192 198 Y CB 2.293 40.784 38.460 0.050 0.000 1.275 198 Y HN 0.372 nan 8.280 nan 0.000 0.491 199 V N 1.830 121.913 119.914 0.281 0.000 2.888 199 V HA 0.470 4.631 4.120 0.069 0.000 0.309 199 V C -1.613 174.565 176.094 0.140 0.000 1.114 199 V CA -1.138 61.253 62.300 0.151 0.000 0.940 199 V CB 2.050 34.036 31.823 0.272 0.000 1.021 199 V HN 0.724 nan 8.190 nan 0.000 0.426 200 K N 7.104 127.524 120.400 0.033 0.000 2.281 200 K HA 0.579 4.941 4.320 0.069 0.000 0.272 200 K C -0.635 176.058 176.600 0.155 0.000 1.048 200 K CA -0.393 55.903 56.287 0.016 0.000 0.898 200 K CB 1.219 33.502 32.500 -0.361 0.000 1.128 200 K HN 0.597 nan 8.250 nan 0.000 0.460 201 M N 2.035 121.813 119.600 0.296 0.000 2.318 201 M HA 0.300 4.821 4.480 0.069 0.000 0.347 201 M C 0.289 176.803 176.300 0.357 0.000 1.175 201 M CA -0.775 54.722 55.300 0.329 0.000 1.075 201 M CB 1.493 34.312 32.600 0.366 0.000 1.614 201 M HN 0.613 nan 8.290 nan 0.000 0.456 202 A N 3.349 126.340 122.820 0.286 0.000 2.567 202 A HA 0.077 4.438 4.320 0.069 0.000 0.240 202 A C 0.093 177.806 177.584 0.214 0.000 1.053 202 A CA 0.463 52.597 52.037 0.162 0.000 0.755 202 A CB -0.123 18.860 19.000 -0.029 0.000 0.978 202 A HN 0.825 nan 8.150 nan 0.000 0.507 203 K N 1.974 122.377 120.400 0.005 0.000 2.207 203 K HA 0.379 4.741 4.320 0.069 0.000 0.255 203 K C -0.773 175.769 176.600 -0.096 0.000 0.941 203 K CA -0.512 55.660 56.287 -0.191 0.000 0.825 203 K CB 0.765 32.776 32.500 -0.816 0.000 1.119 203 K HN 0.699 nan 8.250 nan 0.000 0.430 204 D N 2.429 122.834 120.400 0.009 0.000 2.723 204 D HA -0.152 4.529 4.640 0.069 0.000 0.236 204 D C -0.645 175.671 176.300 0.027 0.000 1.138 204 D CA 0.610 54.621 54.000 0.018 0.000 0.676 204 D CB -0.283 40.481 40.800 -0.060 0.000 1.069 204 D HN 0.532 nan 8.370 nan 0.000 0.430 205 R N 0.626 121.168 120.500 0.071 0.000 2.989 205 R HA 0.153 4.534 4.340 0.069 0.000 0.340 205 R C 0.408 176.766 176.300 0.097 0.000 1.205 205 R CA -0.574 55.553 56.100 0.044 0.000 1.235 205 R CB 0.231 30.516 30.300 -0.025 0.000 1.394 205 R HN 0.129 nan 8.270 nan 0.000 0.598 206 R N 0.945 121.503 120.500 0.097 0.000 3.267 206 R HA -0.210 4.172 4.340 0.069 0.000 0.254 206 R C -0.201 176.179 176.300 0.133 0.000 0.993 206 R CA 0.523 56.684 56.100 0.101 0.000 0.670 206 R CB -2.126 28.222 30.300 0.080 0.000 1.125 206 R HN 0.566 nan 8.270 nan 0.000 0.434 207 N N 0.487 119.283 118.700 0.161 0.000 2.725 207 N HA -0.231 4.551 4.740 0.069 0.000 0.251 207 N C -0.310 175.301 175.510 0.168 0.000 1.031 207 N CA 1.411 54.553 53.050 0.155 0.000 0.720 207 N CB -0.858 37.684 38.487 0.091 0.000 0.930 207 N HN 0.627 nan 8.380 nan 0.000 0.543 208 H N 0.371 119.509 119.070 0.114 0.000 3.125 208 H HA 0.150 4.747 4.556 0.068 0.000 0.310 208 H C 1.141 176.519 175.328 0.083 0.000 0.980 208 H CA 1.427 57.535 56.048 0.099 0.000 1.422 208 H CB 0.002 29.836 29.762 0.120 0.000 1.432 208 H HN 0.436 nan 8.280 nan 0.000 0.577 209 C N 3.177 122.266 119.300 -0.353 0.000 4.358 209 C HA -0.161 4.341 4.460 0.069 0.000 0.287 209 C C 1.692 176.619 174.990 -0.105 0.000 1.414 209 C CA 1.082 59.944 59.018 -0.260 0.000 1.949 209 C CB -2.377 25.194 27.740 -0.282 0.000 1.274 209 C HN 1.465 nan 8.230 nan 0.000 0.793 210 G N -0.340 108.428 108.800 -0.054 0.000 2.225 210 G HA2 -0.353 3.648 3.960 0.069 0.000 0.267 210 G HA3 -0.353 3.648 3.960 0.069 0.000 0.267 210 G C 0.586 175.452 174.900 -0.057 0.000 1.024 210 G CA 0.561 45.639 45.100 -0.037 0.000 0.784 210 G HN 1.036 nan 8.290 nan 0.000 0.507 211 I N -0.310 120.222 120.570 -0.065 0.000 2.399 211 I HA 0.010 4.221 4.170 0.069 0.000 0.254 211 I C 2.419 178.417 176.117 -0.198 0.000 1.146 211 I CA 2.406 63.616 61.300 -0.150 0.000 1.412 211 I CB 0.065 37.937 38.000 -0.214 0.000 1.076 211 I HN 0.443 nan 8.210 nan 0.000 0.432 212 A N -1.522 121.226 122.820 -0.119 0.000 2.430 212 A HA 0.206 4.567 4.320 0.069 0.000 0.243 212 A C 1.968 179.518 177.584 -0.056 0.000 1.254 212 A CA 0.268 52.241 52.037 -0.105 0.000 0.914 212 A CB -0.143 18.828 19.000 -0.048 0.000 0.998 212 A HN 0.329 nan 8.150 nan 0.000 0.515 213 S N -0.091 115.580 115.700 -0.050 0.000 2.461 213 S HA 0.281 4.792 4.470 0.069 0.000 0.228 213 S C 1.027 175.605 174.600 -0.038 0.000 1.005 213 S CA 0.899 59.080 58.200 -0.033 0.000 0.942 213 S CB 0.176 63.360 63.200 -0.027 0.000 0.776 213 S HN 0.932 nan 8.310 nan 0.000 0.514 214 A N 0.835 123.623 122.820 -0.052 0.000 3.448 214 A HA 0.717 5.078 4.320 0.069 0.000 0.232 214 A C -0.156 177.394 177.584 -0.057 0.000 1.018 214 A CA -0.409 51.599 52.037 -0.049 0.000 0.996 214 A CB 0.030 19.003 19.000 -0.045 0.000 1.283 214 A HN 0.300 nan 8.150 nan 0.000 0.586 215 A N 0.966 123.752 122.820 -0.057 0.000 2.301 215 A HA 0.889 5.250 4.320 0.069 0.000 0.312 215 A C 0.412 177.982 177.584 -0.023 0.000 1.182 215 A CA 0.322 52.329 52.037 -0.051 0.000 0.826 215 A CB 0.498 19.457 19.000 -0.069 0.000 1.134 215 A HN 1.858 nan 8.150 nan 0.000 0.501 216 S N 0.581 116.281 115.700 -0.000 0.000 2.615 216 S HA 0.828 5.339 4.470 0.069 0.000 0.269 216 S C -1.021 173.624 174.600 0.075 0.000 1.161 216 S CA -0.505 57.679 58.200 -0.027 0.000 0.817 216 S CB 1.016 64.167 63.200 -0.082 0.000 1.131 216 S HN 1.839 nan 8.310 nan 0.000 0.467 217 Y N -1.190 119.095 120.300 -0.025 0.000 2.581 217 Y HA 0.878 5.469 4.550 0.069 0.000 0.337 217 Y C -3.063 172.828 175.900 -0.014 0.000 1.108 217 Y CA -1.881 56.207 58.100 -0.019 0.000 1.033 217 Y CB 0.061 38.512 38.460 -0.015 0.000 1.318 217 Y HN 0.740 nan 8.280 nan 0.000 0.459 218 P HA 0.402 nan 4.420 nan 0.000 0.284 218 P C -0.992 176.397 177.300 0.149 0.000 1.258 218 P CA -0.489 62.653 63.100 0.069 0.000 0.824 218 P CB 1.809 33.544 31.700 0.058 0.000 1.038 219 T N -1.374 113.221 114.554 0.068 0.000 2.824 219 T HA 0.587 4.979 4.350 0.069 0.000 0.280 219 T C 0.382 175.118 174.700 0.060 0.000 0.995 219 T CA -0.633 61.523 62.100 0.094 0.000 1.009 219 T CB 1.135 70.034 68.868 0.052 0.000 0.955 219 T HN 0.439 nan 8.240 nan 0.000 0.452 220 V N 0.000 119.951 119.914 0.061 0.000 2.409 220 V HA 0.000 4.161 4.120 0.069 0.000 0.244 220 V CA 0.000 62.323 62.300 0.039 0.000 1.235 220 V CB 0.000 31.845 31.823 0.036 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556