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 2bwe_1_A DATA FIRST_RESID 326 DATA SEQUENCE LDPEERYEHQ LRQLNDMGFF DFDRNVAALR RSGGSVQGAL DSLLNG 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 326 L HA 0.000 nan 4.340 nan 0.000 0.249 326 L C 0.000 176.838 176.870 -0.053 0.000 1.165 326 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 326 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 327 D N 2.404 122.794 120.400 -0.016 0.000 7.523 327 D HA -0.133 4.507 4.640 -0.000 0.000 0.161 327 D C -1.423 174.888 176.300 0.018 0.000 1.058 327 D CA 0.880 54.887 54.000 0.011 0.000 0.928 327 D CB 0.768 41.579 40.800 0.018 0.000 1.565 327 D HN 0.328 nan 8.370 nan 0.000 0.890 328 P HA -0.152 nan 4.420 nan 0.000 0.215 328 P C 1.171 178.597 177.300 0.210 0.000 1.153 328 P CA 1.250 64.434 63.100 0.140 0.000 0.853 328 P CB 0.233 32.087 31.700 0.256 0.000 0.788 329 E N -0.443 119.924 120.200 0.278 0.000 2.085 329 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 329 E C 2.007 178.690 176.600 0.138 0.000 0.994 329 E CA 1.248 57.801 56.400 0.254 0.000 0.801 329 E CB -0.569 29.218 29.700 0.145 0.000 0.743 329 E HN 0.253 nan 8.360 nan 0.000 0.453 330 E N 0.016 120.259 120.200 0.072 0.000 2.072 330 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 330 E C 1.922 178.516 176.600 -0.011 0.000 0.982 330 E CA 0.746 57.163 56.400 0.029 0.000 0.803 330 E CB -0.035 29.670 29.700 0.009 0.000 0.755 330 E HN 0.065 nan 8.360 nan 0.000 0.453 331 R N -0.542 119.898 120.500 -0.099 0.000 2.066 331 R HA -0.080 4.259 4.340 -0.000 0.000 0.232 331 R C 0.794 176.934 176.300 -0.266 0.000 1.131 331 R CA 1.164 57.104 56.100 -0.266 0.000 0.955 331 R CB -0.106 29.878 30.300 -0.527 0.000 0.851 331 R HN 0.297 nan 8.270 nan 0.000 0.432 332 Y N 0.543 120.879 120.300 0.061 0.000 2.683 332 Y HA 0.144 4.694 4.550 -0.000 0.000 0.297 332 Y C 1.689 177.620 175.900 0.053 0.000 1.147 332 Y CA -0.482 57.645 58.100 0.046 0.000 1.274 332 Y CB 0.284 38.745 38.460 0.002 0.000 1.143 332 Y HN 0.242 nan 8.280 nan 0.000 0.527 333 E N 1.131 121.437 120.200 0.177 0.000 2.021 333 E HA -0.340 4.010 4.350 -0.000 0.000 0.200 333 E C 2.192 178.873 176.600 0.135 0.000 1.015 333 E CA 1.845 58.335 56.400 0.149 0.000 0.824 333 E CB -0.357 29.414 29.700 0.119 0.000 0.762 333 E HN 0.725 nan 8.360 nan 0.000 0.454 334 H N 0.347 119.471 119.070 0.090 0.000 2.357 334 H HA -0.200 4.356 4.556 -0.000 0.000 0.296 334 H C 1.862 177.238 175.328 0.081 0.000 1.108 334 H CA 2.214 58.306 56.048 0.075 0.000 1.273 334 H CB 0.009 29.806 29.762 0.058 0.000 1.367 334 H HN 0.231 nan 8.280 nan 0.000 0.498 335 Q N 0.713 120.217 119.800 -0.494 0.000 2.062 335 Q HA 0.072 4.412 4.340 -0.000 0.000 0.196 335 Q C 3.001 178.903 176.000 -0.163 0.000 0.967 335 Q CA 1.141 56.678 55.803 -0.443 0.000 0.832 335 Q CB -0.159 28.439 28.738 -0.234 0.000 0.899 335 Q HN 0.392 nan 8.270 nan 0.000 0.442 336 L N 0.368 121.576 121.223 -0.024 0.000 2.043 336 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 336 L C 2.652 179.560 176.870 0.064 0.000 1.075 336 L CA 1.343 56.217 54.840 0.056 0.000 0.752 336 L CB -0.376 41.779 42.059 0.161 0.000 0.891 336 L HN 0.241 nan 8.230 nan 0.000 0.432 337 R N -0.108 120.418 120.500 0.043 0.000 2.070 337 R HA -0.195 4.145 4.340 -0.000 0.000 0.233 337 R C 2.294 178.623 176.300 0.049 0.000 1.137 337 R CA 1.883 58.020 56.100 0.061 0.000 0.945 337 R CB -0.288 30.050 30.300 0.063 0.000 0.845 337 R HN 0.498 nan 8.270 nan 0.000 0.430 338 Q N 0.206 120.001 119.800 -0.010 0.000 2.061 338 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 338 Q C 2.336 178.357 176.000 0.034 0.000 0.984 338 Q CA 1.659 57.462 55.803 -0.001 0.000 0.846 338 Q CB -0.168 28.533 28.738 -0.062 0.000 0.902 338 Q HN 0.366 nan 8.270 nan 0.000 0.421 339 L N 0.668 121.902 121.223 0.018 0.000 2.017 339 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 339 L C 2.183 179.160 176.870 0.179 0.000 1.073 339 L CA 1.009 55.894 54.840 0.076 0.000 0.745 339 L CB -0.586 41.472 42.059 -0.002 0.000 0.894 339 L HN 0.334 nan 8.230 nan 0.000 0.432 340 N N -0.117 118.685 118.700 0.170 0.000 2.166 340 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 340 N C 1.368 177.011 175.510 0.222 0.000 1.019 340 N CA 1.456 54.658 53.050 0.254 0.000 0.856 340 N CB -0.196 38.463 38.487 0.287 0.000 0.993 340 N HN 0.342 nan 8.380 nan 0.000 0.426 341 D N 0.820 121.311 120.400 0.151 0.000 2.182 341 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 341 D C 1.449 177.795 176.300 0.077 0.000 0.986 341 D CA 0.940 55.011 54.000 0.118 0.000 0.847 341 D CB -0.062 40.789 40.800 0.085 0.000 0.942 341 D HN 0.308 nan 8.370 nan 0.000 0.467 342 M N -1.060 118.586 119.600 0.078 0.000 2.568 342 M HA 0.151 4.631 4.480 -0.000 0.000 0.226 342 M C 1.074 177.265 176.300 -0.182 0.000 1.148 342 M CA 0.322 55.654 55.300 0.054 0.000 1.007 342 M CB 0.815 33.553 32.600 0.230 0.000 1.651 342 M HN 0.098 nan 8.290 nan 0.000 0.488 343 G N 0.308 108.898 108.800 -0.350 0.000 2.176 343 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.253 343 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.253 343 G C -0.072 174.002 174.900 -1.378 0.000 0.979 343 G CA -0.517 44.001 45.100 -0.971 0.000 0.641 343 G HN 0.431 nan 8.290 nan 0.000 0.530 344 F N 1.428 121.044 119.950 -0.557 0.000 2.515 344 F HA 0.536 5.063 4.527 -0.000 0.000 0.353 344 F C 1.296 176.987 175.800 -0.183 0.000 1.213 344 F CA -0.665 57.127 58.000 -0.347 0.000 1.194 344 F CB -0.198 38.700 39.000 -0.171 0.000 1.488 344 F HN 0.099 nan 8.300 nan 0.000 0.619 345 F N -0.839 119.169 119.950 0.097 0.000 2.789 345 F HA 0.002 4.529 4.527 -0.000 0.000 0.300 345 F C 1.178 177.050 175.800 0.119 0.000 1.132 345 F CA -0.388 57.666 58.000 0.090 0.000 1.404 345 F CB 0.150 39.173 39.000 0.038 0.000 1.114 345 F HN 0.192 nan 8.300 nan 0.000 0.584 346 D N 0.650 121.208 120.400 0.265 0.000 2.339 346 D HA -0.029 4.611 4.640 -0.000 0.000 0.241 346 D C 0.694 177.118 176.300 0.208 0.000 1.183 346 D CA -0.204 53.925 54.000 0.215 0.000 0.859 346 D CB 0.535 41.422 40.800 0.146 0.000 1.067 346 D HN 0.100 nan 8.370 nan 0.000 0.484 347 F N 4.134 124.137 119.950 0.089 0.000 2.051 347 F HA -0.181 4.346 4.527 -0.000 0.000 0.296 347 F C 1.638 177.465 175.800 0.044 0.000 1.122 347 F CA 1.472 59.513 58.000 0.067 0.000 1.201 347 F CB 0.032 39.069 39.000 0.062 0.000 0.978 347 F HN 0.326 nan 8.300 nan 0.000 0.472 348 D N 0.326 120.759 120.400 0.056 0.000 2.126 348 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 348 D C 2.460 178.682 176.300 -0.129 0.000 1.001 348 D CA 1.634 55.586 54.000 -0.079 0.000 0.841 348 D CB -0.517 40.317 40.800 0.057 0.000 0.949 348 D HN 0.326 nan 8.370 nan 0.000 0.446 349 R N 0.197 120.666 120.500 -0.051 0.000 2.091 349 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 349 R C 2.016 178.238 176.300 -0.130 0.000 1.136 349 R CA 1.119 57.182 56.100 -0.061 0.000 0.959 349 R CB -0.127 30.174 30.300 0.001 0.000 0.856 349 R HN 0.192 nan 8.270 nan 0.000 0.437 350 N N -0.021 118.591 118.700 -0.146 0.000 2.120 350 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 350 N C 1.857 177.176 175.510 -0.319 0.000 1.024 350 N CA 1.120 54.050 53.050 -0.200 0.000 0.852 350 N CB -0.353 38.058 38.487 -0.128 0.000 1.003 350 N HN 0.016 nan 8.380 nan 0.000 0.424 351 V N 1.666 121.326 119.914 -0.422 0.000 2.307 351 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 351 V C 2.457 178.359 176.094 -0.320 0.000 1.045 351 V CA 1.706 63.740 62.300 -0.442 0.000 1.024 351 V CB -1.078 30.436 31.823 -0.514 0.000 0.651 351 V HN 0.277 nan 8.190 nan 0.000 0.449 352 A N 0.337 123.016 122.820 -0.235 0.000 1.873 352 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 352 A C 2.444 179.924 177.584 -0.174 0.000 1.193 352 A CA 2.658 54.600 52.037 -0.159 0.000 0.629 352 A CB -0.995 17.936 19.000 -0.115 0.000 0.826 352 A HN 0.611 nan 8.150 nan 0.000 0.447 353 A N -0.847 121.852 122.820 -0.201 0.000 1.902 353 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 353 A C 2.200 179.638 177.584 -0.242 0.000 1.181 353 A CA 1.545 53.461 52.037 -0.201 0.000 0.623 353 A CB -0.520 18.350 19.000 -0.217 0.000 0.818 353 A HN 0.481 nan 8.150 nan 0.000 0.443 354 L N -1.376 119.634 121.223 -0.355 0.000 2.179 354 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 354 L C 2.809 179.434 176.870 -0.409 0.000 1.096 354 L CA 0.769 55.320 54.840 -0.480 0.000 0.779 354 L CB -0.319 41.230 42.059 -0.850 0.000 0.922 354 L HN 0.340 nan 8.230 nan 0.000 0.443 355 R N -0.259 120.050 120.500 -0.317 0.000 2.096 355 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 355 R C 2.326 178.588 176.300 -0.064 0.000 1.127 355 R CA 1.151 57.194 56.100 -0.095 0.000 0.968 355 R CB -0.169 30.112 30.300 -0.033 0.000 0.861 355 R HN 0.315 nan 8.270 nan 0.000 0.440 356 R N 0.054 120.495 120.500 -0.099 0.000 2.148 356 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 356 R C 2.019 178.279 176.300 -0.066 0.000 1.088 356 R CA 1.489 57.546 56.100 -0.071 0.000 0.985 356 R CB 0.100 30.352 30.300 -0.079 0.000 0.880 356 R HN 0.179 nan 8.270 nan 0.000 0.451 357 S N -0.953 114.692 115.700 -0.091 0.000 2.577 357 S HA 0.142 4.612 4.470 -0.000 0.000 0.219 357 S C 1.174 175.750 174.600 -0.040 0.000 0.962 357 S CA 0.180 58.337 58.200 -0.072 0.000 0.921 357 S CB 0.825 63.965 63.200 -0.100 0.000 0.789 357 S HN 0.422 nan 8.310 nan 0.000 0.497 358 G N 0.713 109.501 108.800 -0.020 0.000 2.225 358 G HA2 0.041 4.001 3.960 -0.000 0.000 0.267 358 G HA3 0.041 4.001 3.960 -0.000 0.000 0.267 358 G C 1.074 176.023 174.900 0.082 0.000 1.024 358 G CA 0.373 45.495 45.100 0.037 0.000 0.784 358 G HN 1.884 nan 8.290 nan 0.000 0.507 359 G N -1.898 106.927 108.800 0.041 0.000 2.194 359 G HA2 0.022 3.982 3.960 -0.000 0.000 0.236 359 G HA3 0.022 3.982 3.960 -0.000 0.000 0.236 359 G C 0.612 175.528 174.900 0.027 0.000 0.987 359 G CA 1.147 46.307 45.100 0.099 0.000 0.635 359 G HN 2.141 nan 8.290 nan 0.000 0.520 360 S N 0.440 116.132 115.700 -0.013 0.000 2.465 360 S HA 0.440 4.910 4.470 -0.000 0.000 0.280 360 S C 1.897 176.457 174.600 -0.066 0.000 1.232 360 S CA 0.259 58.450 58.200 -0.016 0.000 1.066 360 S CB 1.085 64.274 63.200 -0.019 0.000 0.929 360 S HN 0.737 nan 8.310 nan 0.000 0.494 361 V N 5.852 125.734 119.914 -0.054 0.000 2.255 361 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 361 V C 2.641 178.672 176.094 -0.105 0.000 1.051 361 V CA 2.410 64.647 62.300 -0.104 0.000 1.018 361 V CB -1.142 30.628 31.823 -0.088 0.000 0.641 361 V HN 0.991 nan 8.190 nan 0.000 0.445 362 Q N 0.442 120.205 119.800 -0.062 0.000 2.082 362 Q HA -0.258 4.082 4.340 -0.000 0.000 0.211 362 Q C 2.161 178.111 176.000 -0.082 0.000 1.002 362 Q CA 2.863 58.630 55.803 -0.059 0.000 0.868 362 Q CB -0.798 27.922 28.738 -0.031 0.000 0.931 362 Q HN 0.618 nan 8.270 nan 0.000 0.414 363 G N -0.449 108.304 108.800 -0.079 0.000 2.402 363 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 363 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 363 G C 1.472 176.296 174.900 -0.127 0.000 1.162 363 G CA 0.844 45.891 45.100 -0.088 0.000 0.777 363 G HN 0.557 nan 8.290 nan 0.000 0.539 364 A N 0.422 123.146 122.820 -0.161 0.000 1.933 364 A HA 0.126 4.446 4.320 -0.000 0.000 0.218 364 A C 2.362 179.777 177.584 -0.281 0.000 1.175 364 A CA 1.091 52.998 52.037 -0.216 0.000 0.628 364 A CB -0.413 18.438 19.000 -0.250 0.000 0.814 364 A HN 0.349 nan 8.150 nan 0.000 0.444 365 L N -0.449 120.599 121.223 -0.293 0.000 1.990 365 L HA -0.282 4.058 4.340 -0.000 0.000 0.213 365 L C 2.432 179.144 176.870 -0.264 0.000 1.072 365 L CA 2.589 57.208 54.840 -0.367 0.000 0.755 365 L CB -0.530 41.386 42.059 -0.238 0.000 0.889 365 L HN 0.582 nan 8.230 nan 0.000 0.432 366 D N -1.133 119.169 120.400 -0.163 0.000 2.097 366 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 366 D C 2.191 178.428 176.300 -0.105 0.000 0.989 366 D CA 1.542 55.478 54.000 -0.107 0.000 0.827 366 D CB 0.159 40.912 40.800 -0.079 0.000 0.966 366 D HN 0.140 nan 8.370 nan 0.000 0.456 367 S N -0.646 114.981 115.700 -0.122 0.000 2.365 367 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 367 S C 1.991 176.521 174.600 -0.117 0.000 1.039 367 S CA 0.973 59.106 58.200 -0.112 0.000 1.033 367 S CB -0.382 62.744 63.200 -0.125 0.000 0.887 367 S HN 0.312 nan 8.310 nan 0.000 0.447 368 L N 0.741 121.851 121.223 -0.189 0.000 2.141 368 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 368 L C 1.795 178.640 176.870 -0.041 0.000 1.094 368 L CA 0.818 55.556 54.840 -0.170 0.000 0.763 368 L CB -0.399 41.398 42.059 -0.436 0.000 0.908 368 L HN 0.284 nan 8.230 nan 0.000 0.437 369 L N 0.135 121.326 121.223 -0.053 0.000 2.610 369 L HA -0.030 4.309 4.340 -0.000 0.000 0.232 369 L C 1.132 178.009 176.870 0.011 0.000 1.149 369 L CA 0.452 55.309 54.840 0.029 0.000 0.872 369 L CB -0.316 41.761 42.059 0.029 0.000 0.992 369 L HN 0.488 nan 8.230 nan 0.000 0.447 370 N N -1.049 117.644 118.700 -0.012 0.000 2.067 370 N HA 0.196 4.936 4.740 -0.000 0.000 0.227 370 N C 0.735 176.238 175.510 -0.011 0.000 1.348 370 N CA 0.686 53.731 53.050 -0.008 0.000 0.879 370 N CB 1.651 40.130 38.487 -0.014 0.000 1.109 370 N HN 0.190 nan 8.380 nan 0.000 0.501 371 G N 0.000 108.788 108.800 -0.019 0.000 5.446 371 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 371 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 371 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925