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 3esw_1_B DATA FIRST_RESID 254 DATA SEQUENCE SIGLTVEDLL SLRQVVSGNP EALAPLLENI SARYPQLREH IMANPEVFVS DATA SEQUENCE MLLEA 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 254 S HA 0.000 nan 4.470 nan 0.000 0.327 254 S C 0.000 174.626 174.600 0.043 0.000 1.055 254 S CA 0.000 58.255 58.200 0.091 0.000 1.107 254 S CB 0.000 63.302 63.200 0.170 0.000 0.593 255 I N 1.034 121.615 120.570 0.020 0.000 2.648 255 I HA 0.792 4.962 4.170 -0.000 0.000 0.304 255 I C -0.314 175.819 176.117 0.026 0.000 1.009 255 I CA -0.320 61.000 61.300 0.033 0.000 1.114 255 I CB 1.569 39.554 38.000 -0.025 0.000 1.293 255 I HN 0.907 nan 8.210 nan 0.000 0.449 256 G N 7.841 116.675 108.800 0.057 0.000 2.753 256 G HA2 0.586 4.546 3.960 -0.000 0.000 0.282 256 G HA3 0.586 4.546 3.960 -0.000 0.000 0.282 256 G C -1.237 173.735 174.900 0.119 0.000 1.512 256 G CA -0.460 44.684 45.100 0.072 0.000 1.076 256 G HN 0.584 nan 8.290 nan 0.000 0.545 257 L N 0.281 121.536 121.223 0.053 0.000 2.279 257 L HA 0.829 5.169 4.340 -0.000 0.000 0.262 257 L C 0.639 177.598 176.870 0.148 0.000 1.019 257 L CA -1.216 53.698 54.840 0.123 0.000 0.823 257 L CB 1.378 43.255 42.059 -0.304 0.000 1.358 257 L HN 0.504 nan 8.230 nan 0.000 0.432 258 T N -1.739 112.960 114.554 0.242 0.000 2.855 258 T HA 0.150 4.500 4.350 -0.000 0.000 0.314 258 T C 1.413 176.161 174.700 0.080 0.000 1.077 258 T CA -0.152 62.036 62.100 0.147 0.000 1.095 258 T CB 1.214 70.172 68.868 0.151 0.000 0.987 258 T HN 0.651 nan 8.240 nan 0.000 0.546 259 V N -0.770 119.176 119.914 0.053 0.000 2.295 259 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 259 V C 2.500 178.612 176.094 0.031 0.000 1.049 259 V CA 2.018 64.336 62.300 0.031 0.000 1.024 259 V CB -1.428 30.409 31.823 0.023 0.000 0.648 259 V HN 0.907 nan 8.190 nan 0.000 0.447 260 E N 0.964 121.188 120.200 0.040 0.000 2.171 260 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 260 E C 1.755 178.379 176.600 0.041 0.000 0.997 260 E CA 1.932 58.354 56.400 0.037 0.000 0.810 260 E CB -0.449 29.275 29.700 0.041 0.000 0.738 260 E HN 0.754 nan 8.360 nan 0.000 0.467 261 D N -0.693 119.741 120.400 0.056 0.000 2.144 261 D HA -0.030 4.610 4.640 -0.000 0.000 0.207 261 D C 2.071 178.376 176.300 0.007 0.000 0.970 261 D CA 0.509 54.536 54.000 0.046 0.000 0.853 261 D CB -0.357 40.487 40.800 0.074 0.000 1.007 261 D HN 0.179 nan 8.370 nan 0.000 0.469 262 L N 0.440 121.660 121.223 -0.005 0.000 2.085 262 L HA -0.259 4.081 4.340 -0.000 0.000 0.218 262 L C 2.222 179.083 176.870 -0.015 0.000 1.080 262 L CA 0.793 55.619 54.840 -0.023 0.000 0.776 262 L CB -0.408 41.639 42.059 -0.019 0.000 0.891 262 L HN 0.122 nan 8.230 nan 0.000 0.437 263 L N -0.093 121.129 121.223 -0.002 0.000 1.937 263 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 263 L C 2.830 179.699 176.870 -0.000 0.000 1.077 263 L CA 2.296 57.135 54.840 -0.000 0.000 0.758 263 L CB -1.416 40.647 42.059 0.006 0.000 0.888 263 L HN 0.342 nan 8.230 nan 0.000 0.433 264 S N -1.010 114.694 115.700 0.007 0.000 2.462 264 S HA -0.215 4.255 4.470 -0.000 0.000 0.243 264 S C 1.911 176.512 174.600 0.003 0.000 1.003 264 S CA 1.200 59.405 58.200 0.008 0.000 0.970 264 S CB -0.801 62.410 63.200 0.018 0.000 0.762 264 S HN 0.267 nan 8.310 nan 0.000 0.510 265 L N 1.576 122.795 121.223 -0.007 0.000 2.034 265 L HA 0.137 4.477 4.340 -0.000 0.000 0.203 265 L C 2.705 179.564 176.870 -0.018 0.000 1.074 265 L CA 1.516 56.346 54.840 -0.017 0.000 0.748 265 L CB -0.487 41.549 42.059 -0.038 0.000 0.905 265 L HN 0.110 nan 8.230 nan 0.000 0.439 266 R N -0.882 119.605 120.500 -0.022 0.000 2.119 266 R HA -0.248 4.092 4.340 -0.000 0.000 0.246 266 R C 2.305 178.598 176.300 -0.012 0.000 1.146 266 R CA 1.636 57.724 56.100 -0.019 0.000 0.962 266 R CB -0.617 29.672 30.300 -0.018 0.000 0.863 266 R HN 0.435 nan 8.270 nan 0.000 0.442 267 Q N 0.684 120.480 119.800 -0.007 0.000 2.077 267 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 267 Q C 2.149 178.148 176.000 -0.002 0.000 0.989 267 Q CA 2.516 58.318 55.803 -0.003 0.000 0.853 267 Q CB -0.083 28.656 28.738 0.001 0.000 0.907 267 Q HN 0.422 nan 8.270 nan 0.000 0.418 268 V N -2.416 117.497 119.914 -0.002 0.000 2.500 268 V HA 0.022 4.142 4.120 -0.000 0.000 0.243 268 V C 2.145 178.238 176.094 -0.002 0.000 1.039 268 V CA 1.293 63.594 62.300 0.001 0.000 1.053 268 V CB -0.762 31.064 31.823 0.005 0.000 0.695 268 V HN 0.094 nan 8.190 nan 0.000 0.463 269 V N 2.647 122.557 119.914 -0.006 0.000 3.398 269 V HA -0.010 4.110 4.120 -0.000 0.000 0.275 269 V C 1.635 177.724 176.094 -0.009 0.000 1.207 269 V CA 1.919 64.214 62.300 -0.009 0.000 1.189 269 V CB -0.804 31.009 31.823 -0.017 0.000 0.838 269 V HN 1.019 nan 8.190 nan 0.000 0.546 270 S N -2.922 112.774 115.700 -0.007 0.000 2.976 270 S HA 0.428 4.898 4.470 -0.000 0.000 0.252 270 S C 0.824 175.421 174.600 -0.004 0.000 0.940 270 S CA 0.316 58.512 58.200 -0.007 0.000 1.283 270 S CB 0.783 63.977 63.200 -0.009 0.000 1.194 270 S HN 0.638 nan 8.310 nan 0.000 0.662 271 G N 1.167 109.966 108.800 -0.002 0.000 3.812 271 G HA2 0.225 4.185 3.960 -0.000 0.000 0.149 271 G HA3 0.225 4.185 3.960 -0.000 0.000 0.149 271 G C -0.295 174.605 174.900 0.001 0.000 1.225 271 G CA 0.065 45.164 45.100 -0.001 0.000 0.812 271 G HN 0.399 nan 8.290 nan 0.000 0.753 272 N N 0.493 119.194 118.700 0.001 0.000 2.785 272 N HA 0.324 5.064 4.740 -0.000 0.000 0.224 272 N C -2.447 173.065 175.510 0.004 0.000 1.448 272 N CA -1.127 51.925 53.050 0.003 0.000 0.748 272 N CB 1.844 40.333 38.487 0.004 0.000 1.385 272 N HN -0.099 nan 8.380 nan 0.000 0.538 273 P HA 0.021 nan 4.420 nan 0.000 0.229 273 P C 1.032 178.336 177.300 0.006 0.000 1.160 273 P CA 0.612 63.714 63.100 0.004 0.000 0.777 273 P CB 0.551 32.252 31.700 0.003 0.000 0.814 274 E N 0.566 120.770 120.200 0.006 0.000 2.114 274 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 274 E C 1.737 178.342 176.600 0.009 0.000 1.008 274 E CA 1.736 58.140 56.400 0.007 0.000 0.810 274 E CB -0.900 28.804 29.700 0.006 0.000 0.739 274 E HN 0.241 nan 8.360 nan 0.000 0.456 275 A N 0.980 123.806 122.820 0.009 0.000 2.278 275 A HA 0.026 4.346 4.320 -0.000 0.000 0.212 275 A C 1.877 179.469 177.584 0.015 0.000 1.213 275 A CA -0.016 52.028 52.037 0.012 0.000 0.840 275 A CB -0.210 18.797 19.000 0.011 0.000 0.866 275 A HN 0.137 nan 8.150 nan 0.000 0.489 276 L N -0.276 120.955 121.223 0.015 0.000 2.093 276 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 276 L C 2.373 179.259 176.870 0.027 0.000 1.085 276 L CA 2.132 56.983 54.840 0.019 0.000 0.755 276 L CB -1.287 40.782 42.059 0.017 0.000 0.904 276 L HN 0.341 nan 8.230 nan 0.000 0.435 277 A N 1.231 124.064 122.820 0.023 0.000 1.841 277 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 277 A C 0.042 177.640 177.584 0.023 0.000 1.199 277 A CA 1.986 54.037 52.037 0.023 0.000 0.621 277 A CB -2.273 16.737 19.000 0.016 0.000 0.835 277 A HN 0.486 nan 8.150 nan 0.000 0.445 278 P HA -0.135 nan 4.420 nan 0.000 0.221 278 P C 1.531 178.848 177.300 0.028 0.000 1.145 278 P CA 0.996 64.108 63.100 0.021 0.000 0.795 278 P CB -0.110 31.600 31.700 0.017 0.000 0.775 279 L N -0.911 120.330 121.223 0.030 0.000 2.109 279 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 279 L C 2.565 179.463 176.870 0.047 0.000 1.086 279 L CA 1.307 56.169 54.840 0.036 0.000 0.760 279 L CB -1.012 41.064 42.059 0.030 0.000 0.910 279 L HN -0.203 nan 8.230 nan 0.000 0.437 280 L N -0.814 120.440 121.223 0.052 0.000 2.131 280 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 280 L C 2.593 179.490 176.870 0.045 0.000 1.092 280 L CA 0.845 55.727 54.840 0.070 0.000 0.759 280 L CB -0.666 41.444 42.059 0.085 0.000 0.903 280 L HN 0.298 nan 8.230 nan 0.000 0.435 281 E N 0.295 120.513 120.200 0.032 0.000 2.033 281 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 281 E C 1.814 178.438 176.600 0.041 0.000 1.011 281 E CA 1.450 57.864 56.400 0.024 0.000 0.815 281 E CB -0.443 29.270 29.700 0.020 0.000 0.755 281 E HN 0.526 nan 8.360 nan 0.000 0.451 282 N N 0.209 118.939 118.700 0.051 0.000 2.453 282 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 282 N C 1.846 177.424 175.510 0.114 0.000 1.041 282 N CA 0.280 53.372 53.050 0.070 0.000 0.900 282 N CB 0.084 38.609 38.487 0.063 0.000 0.961 282 N HN 0.138 nan 8.380 nan 0.000 0.443 283 I N -0.095 120.543 120.570 0.113 0.000 2.628 283 I HA -0.153 4.017 4.170 -0.000 0.000 0.255 283 I C 2.252 178.493 176.117 0.207 0.000 1.119 283 I CA 0.463 61.857 61.300 0.158 0.000 1.448 283 I CB 0.045 38.062 38.000 0.028 0.000 1.133 283 I HN 0.096 nan 8.210 nan 0.000 0.438 284 S N 1.245 117.011 115.700 0.110 0.000 2.428 284 S HA -0.041 4.429 4.470 -0.000 0.000 0.230 284 S C 2.194 176.853 174.600 0.099 0.000 1.014 284 S CA 0.646 58.898 58.200 0.087 0.000 0.957 284 S CB -0.494 62.703 63.200 -0.005 0.000 0.784 284 S HN 0.358 nan 8.310 nan 0.000 0.499 285 A N 2.737 125.611 122.820 0.089 0.000 1.859 285 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 285 A C 2.346 179.979 177.584 0.081 0.000 1.198 285 A CA 1.849 53.928 52.037 0.070 0.000 0.629 285 A CB -0.751 18.286 19.000 0.061 0.000 0.830 285 A HN 0.543 nan 8.150 nan 0.000 0.446 286 R N -2.527 118.052 120.500 0.133 0.000 2.210 286 R HA 0.027 4.367 4.340 -0.000 0.000 0.203 286 R C -0.652 175.632 176.300 -0.026 0.000 1.010 286 R CA 0.232 56.362 56.100 0.051 0.000 1.008 286 R CB 0.086 30.413 30.300 0.045 0.000 0.923 286 R HN 0.519 nan 8.270 nan 0.000 0.469 287 Y N 0.192 120.511 120.300 0.032 0.000 2.575 287 Y HA 0.337 4.887 4.550 -0.000 0.000 0.326 287 Y C -1.825 174.094 175.900 0.030 0.000 0.979 287 Y CA -3.217 54.907 58.100 0.039 0.000 1.286 287 Y CB 1.497 39.995 38.460 0.065 0.000 1.093 287 Y HN -0.014 nan 8.280 nan 0.000 0.501 288 P HA -0.299 nan 4.420 nan 0.000 0.214 288 P C 1.486 178.832 177.300 0.078 0.000 1.172 288 P CA 1.787 64.929 63.100 0.070 0.000 0.925 288 P CB 0.380 32.099 31.700 0.033 0.000 0.793 289 Q N -1.444 118.413 119.800 0.094 0.000 2.437 289 Q HA -0.079 4.261 4.340 -0.000 0.000 0.210 289 Q C 1.294 177.351 176.000 0.094 0.000 0.972 289 Q CA 0.600 56.441 55.803 0.064 0.000 0.903 289 Q CB -0.208 28.569 28.738 0.065 0.000 0.967 289 Q HN 0.136 nan 8.270 nan 0.000 0.486 290 L N -0.553 120.765 121.223 0.158 0.000 2.513 290 L HA 0.065 4.404 4.340 -0.000 0.000 0.222 290 L C 2.030 178.918 176.870 0.030 0.000 1.096 290 L CA 0.711 55.663 54.840 0.188 0.000 0.857 290 L CB -0.750 41.456 42.059 0.245 0.000 1.026 290 L HN 0.175 nan 8.230 nan 0.000 0.469 291 R N 0.611 121.123 120.500 0.020 0.000 2.148 291 R HA -0.114 4.226 4.340 -0.000 0.000 0.227 291 R C 1.696 177.963 176.300 -0.054 0.000 1.103 291 R CA 0.894 56.969 56.100 -0.042 0.000 0.983 291 R CB 0.425 30.720 30.300 -0.008 0.000 0.874 291 R HN 0.337 nan 8.270 nan 0.000 0.451 292 E N -0.779 119.405 120.200 -0.026 0.000 2.086 292 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 292 E C 1.924 178.512 176.600 -0.020 0.000 0.975 292 E CA 0.779 57.154 56.400 -0.043 0.000 0.813 292 E CB -0.433 29.224 29.700 -0.072 0.000 0.768 292 E HN 0.368 nan 8.360 nan 0.000 0.457 293 H N 0.847 119.910 119.070 -0.011 0.000 2.353 293 H HA 0.010 4.566 4.556 -0.000 0.000 0.300 293 H C 2.307 177.590 175.328 -0.076 0.000 1.090 293 H CA 0.865 56.928 56.048 0.025 0.000 1.327 293 H CB -0.241 29.617 29.762 0.161 0.000 1.383 293 H HN 0.105 nan 8.280 nan 0.000 0.508 294 I N 0.344 120.797 120.570 -0.194 0.000 2.069 294 I HA -0.366 3.804 4.170 -0.000 0.000 0.237 294 I C 2.933 178.945 176.117 -0.176 0.000 1.053 294 I CA 1.714 62.730 61.300 -0.473 0.000 1.311 294 I CB -0.313 37.316 38.000 -0.619 0.000 1.030 294 I HN 0.254 nan 8.210 nan 0.000 0.398 295 M N 1.079 120.610 119.600 -0.115 0.000 2.084 295 M HA -0.243 4.237 4.480 -0.000 0.000 0.259 295 M C 2.495 178.787 176.300 -0.013 0.000 1.072 295 M CA 2.612 57.879 55.300 -0.057 0.000 1.107 295 M CB -0.491 32.081 32.600 -0.047 0.000 1.299 295 M HN 0.251 nan 8.290 nan 0.000 0.413 296 A N 0.669 123.496 122.820 0.011 0.000 1.948 296 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 296 A C 1.007 178.630 177.584 0.064 0.000 1.177 296 A CA 1.939 53.999 52.037 0.039 0.000 0.636 296 A CB -0.435 18.593 19.000 0.046 0.000 0.815 296 A HN 0.776 nan 8.150 nan 0.000 0.449 297 N N -2.369 116.384 118.700 0.090 0.000 2.905 297 N HA 0.122 4.862 4.740 -0.000 0.000 0.255 297 N C -2.888 172.673 175.510 0.085 0.000 1.199 297 N CA -0.775 52.320 53.050 0.074 0.000 0.911 297 N CB 1.458 39.992 38.487 0.079 0.000 1.550 297 N HN -0.106 nan 8.380 nan 0.000 0.599 298 P HA -0.037 nan 4.420 nan 0.000 0.225 298 P C 0.879 178.269 177.300 0.149 0.000 1.156 298 P CA 0.875 64.033 63.100 0.097 0.000 0.787 298 P CB 0.763 32.484 31.700 0.036 0.000 0.802 299 E N 0.063 120.312 120.200 0.081 0.000 2.106 299 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 299 E C 1.955 178.574 176.600 0.032 0.000 0.984 299 E CA 0.548 56.980 56.400 0.052 0.000 0.806 299 E CB -0.297 29.421 29.700 0.030 0.000 0.750 299 E HN -0.049 nan 8.360 nan 0.000 0.458 300 V N 0.355 120.286 119.914 0.029 0.000 2.307 300 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 300 V C 1.961 178.022 176.094 -0.055 0.000 1.045 300 V CA 1.993 64.276 62.300 -0.028 0.000 1.024 300 V CB -0.532 31.258 31.823 -0.054 0.000 0.651 300 V HN 0.491 nan 8.190 nan 0.000 0.449 301 F N 0.064 119.921 119.950 -0.154 0.000 2.192 301 F HA -0.161 4.366 4.527 0.000 0.000 0.301 301 F C 2.194 177.934 175.800 -0.100 0.000 1.079 301 F CA 2.238 60.146 58.000 -0.152 0.000 1.303 301 F CB -0.352 38.600 39.000 -0.079 0.000 1.024 301 F HN 0.063 nan 8.300 nan 0.000 0.494 302 V N -0.013 119.876 119.914 -0.042 0.000 2.379 302 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 302 V C 2.463 178.452 176.094 -0.176 0.000 1.044 302 V CA 2.238 64.463 62.300 -0.125 0.000 1.036 302 V CB -0.434 31.395 31.823 0.010 0.000 0.664 302 V HN 0.598 nan 8.190 nan 0.000 0.453 303 S N -1.288 114.337 115.700 -0.125 0.000 2.436 303 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 303 S C 1.941 176.455 174.600 -0.144 0.000 1.014 303 S CA 1.258 59.391 58.200 -0.111 0.000 0.950 303 S CB -0.332 62.826 63.200 -0.071 0.000 0.784 303 S HN 0.507 nan 8.310 nan 0.000 0.504 304 M N 0.989 120.472 119.600 -0.195 0.000 2.086 304 M HA 0.042 4.522 4.480 -0.000 0.000 0.261 304 M C 2.292 178.446 176.300 -0.244 0.000 1.067 304 M CA 1.395 56.570 55.300 -0.210 0.000 1.116 304 M CB -0.499 31.946 32.600 -0.259 0.000 1.348 304 M HN 0.330 nan 8.290 nan 0.000 0.407 305 L N 1.131 122.135 121.223 -0.366 0.000 2.079 305 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 305 L C 2.078 178.816 176.870 -0.219 0.000 1.081 305 L CA 0.786 55.403 54.840 -0.373 0.000 0.752 305 L CB -0.331 41.403 42.059 -0.542 0.000 0.896 305 L HN 0.393 nan 8.230 nan 0.000 0.433 306 L N -1.270 119.849 121.223 -0.174 0.000 2.786 306 L HA -0.083 4.257 4.340 -0.000 0.000 0.250 306 L C 0.535 177.349 176.870 -0.094 0.000 1.151 306 L CA 1.129 55.901 54.840 -0.114 0.000 0.910 306 L CB -0.909 41.098 42.059 -0.088 0.000 1.082 306 L HN 0.241 nan 8.230 nan 0.000 0.433 307 E N 1.055 121.192 120.200 -0.106 0.000 2.423 307 E HA 0.563 4.913 4.350 -0.000 0.000 0.198 307 E C 0.136 176.694 176.600 -0.069 0.000 1.038 307 E CA 0.207 56.560 56.400 -0.079 0.000 1.011 307 E CB 0.545 30.199 29.700 -0.077 0.000 1.118 307 E HN 0.697 nan 8.360 nan 0.000 0.451 308 A N 0.000 122.777 122.820 -0.072 0.000 2.254 308 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 308 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 308 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 308 A HN 0.000 nan 8.150 nan 0.000 0.486