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_Q DATA FIRST_RESID 325 DATA SEQUENCE ILDPEERYEH QLRQLNDMGF FDFDRNVAAL RRSGGSVQGA LDSLLNG 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 325 I HA 0.000 nan 4.170 nan 0.000 0.288 325 I C 0.000 176.102 176.117 -0.025 0.000 1.063 325 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 325 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 326 L N 3.657 124.859 121.223 -0.035 0.000 2.721 326 L HA 0.794 5.134 4.340 0.000 0.000 0.154 326 L C -0.075 176.772 176.870 -0.039 0.000 1.831 326 L CA 0.102 54.925 54.840 -0.029 0.000 2.816 326 L CB -0.214 41.823 42.059 -0.036 0.000 3.008 326 L HN 0.372 nan 8.230 nan 0.000 0.696 327 D N -1.971 118.399 120.400 -0.049 0.000 2.591 327 D HA 0.313 4.953 4.640 0.000 0.000 0.222 327 D C -2.372 173.927 176.300 -0.003 0.000 1.360 327 D CA -1.453 52.542 54.000 -0.008 0.000 0.967 327 D CB 1.887 42.684 40.800 -0.004 0.000 1.456 327 D HN 0.087 nan 8.370 nan 0.000 0.588 328 P HA -0.100 nan 4.420 nan 0.000 0.215 328 P C 0.849 178.262 177.300 0.189 0.000 1.153 328 P CA 1.173 64.346 63.100 0.122 0.000 0.853 328 P CB 0.590 32.448 31.700 0.264 0.000 0.788 329 E N -0.346 120.002 120.200 0.246 0.000 2.085 329 E HA -0.205 4.145 4.350 0.000 0.000 0.194 329 E C 2.010 178.653 176.600 0.073 0.000 0.994 329 E CA 1.243 57.764 56.400 0.202 0.000 0.801 329 E CB -0.611 29.138 29.700 0.083 0.000 0.743 329 E HN 0.241 nan 8.360 nan 0.000 0.453 330 E N 0.065 120.270 120.200 0.009 0.000 2.072 330 E HA -0.065 4.285 4.350 0.000 0.000 0.190 330 E C 1.913 178.453 176.600 -0.100 0.000 0.982 330 E CA 0.750 57.121 56.400 -0.048 0.000 0.803 330 E CB -0.032 29.639 29.700 -0.048 0.000 0.755 330 E HN 0.076 nan 8.360 nan 0.000 0.453 331 R N -0.595 119.809 120.500 -0.160 0.000 2.066 331 R HA -0.079 4.261 4.340 0.000 0.000 0.232 331 R C 0.833 176.937 176.300 -0.325 0.000 1.131 331 R CA 1.164 57.072 56.100 -0.319 0.000 0.955 331 R CB -0.102 29.867 30.300 -0.551 0.000 0.851 331 R HN 0.300 nan 8.270 nan 0.000 0.432 332 Y N 0.547 120.851 120.300 0.007 0.000 2.625 332 Y HA 0.148 4.698 4.550 0.000 0.000 0.285 332 Y C 1.692 177.596 175.900 0.008 0.000 1.168 332 Y CA -0.500 57.606 58.100 0.011 0.000 1.250 332 Y CB 0.301 38.770 38.460 0.015 0.000 1.130 332 Y HN 0.236 nan 8.280 nan 0.000 0.526 333 E N 0.565 120.787 120.200 0.038 0.000 2.026 333 E HA -0.296 4.054 4.350 0.000 0.000 0.206 333 E C 1.472 178.074 176.600 0.004 0.000 1.028 333 E CA 2.015 58.391 56.400 -0.040 0.000 0.845 333 E CB -0.068 29.499 29.700 -0.222 0.000 0.772 333 E HN 0.575 nan 8.360 nan 0.000 0.462 334 H N 0.013 119.138 119.070 0.092 0.000 2.390 334 H HA -0.142 4.415 4.556 0.000 0.000 0.298 334 H C 2.300 177.679 175.328 0.084 0.000 1.106 334 H CA 1.791 57.885 56.048 0.077 0.000 1.297 334 H CB -0.245 29.552 29.762 0.059 0.000 1.375 334 H HN 0.309 nan 8.280 nan 0.000 0.509 335 Q N 0.276 120.196 119.800 0.199 0.000 2.049 335 Q HA 0.021 4.361 4.340 0.000 0.000 0.198 335 Q C 2.770 178.835 176.000 0.107 0.000 0.971 335 Q CA 0.503 56.383 55.803 0.130 0.000 0.833 335 Q CB -0.280 28.518 28.738 0.099 0.000 0.896 335 Q HN 0.322 nan 8.270 nan 0.000 0.434 336 L N 0.327 121.633 121.223 0.138 0.000 2.081 336 L HA -0.242 4.099 4.340 0.000 0.000 0.212 336 L C 2.646 179.609 176.870 0.155 0.000 1.080 336 L CA 1.267 56.198 54.840 0.152 0.000 0.754 336 L CB -0.350 41.837 42.059 0.213 0.000 0.893 336 L HN 0.234 nan 8.230 nan 0.000 0.433 337 R N -0.080 120.508 120.500 0.147 0.000 2.073 337 R HA -0.182 4.158 4.340 0.000 0.000 0.234 337 R C 2.271 178.653 176.300 0.137 0.000 1.134 337 R CA 1.706 57.892 56.100 0.143 0.000 0.952 337 R CB -0.203 30.183 30.300 0.144 0.000 0.850 337 R HN 0.502 nan 8.270 nan 0.000 0.433 338 Q N 0.151 120.023 119.800 0.120 0.000 2.084 338 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 338 Q C 2.306 178.372 176.000 0.110 0.000 0.978 338 Q CA 1.412 57.274 55.803 0.099 0.000 0.844 338 Q CB -0.081 28.701 28.738 0.072 0.000 0.898 338 Q HN 0.357 nan 8.270 nan 0.000 0.426 339 L N 0.634 121.922 121.223 0.107 0.000 2.017 339 L HA -0.203 4.137 4.340 0.000 0.000 0.208 339 L C 2.138 179.143 176.870 0.225 0.000 1.073 339 L CA 0.948 55.868 54.840 0.134 0.000 0.745 339 L CB -0.543 41.552 42.059 0.060 0.000 0.894 339 L HN 0.324 nan 8.230 nan 0.000 0.432 340 N N -0.014 118.820 118.700 0.223 0.000 2.149 340 N HA -0.192 4.548 4.740 0.000 0.000 0.188 340 N C 1.225 176.897 175.510 0.270 0.000 1.019 340 N CA 1.416 54.648 53.050 0.303 0.000 0.857 340 N CB -0.174 38.501 38.487 0.314 0.000 0.997 340 N HN 0.354 nan 8.380 nan 0.000 0.426 341 D N 0.475 120.989 120.400 0.189 0.000 2.310 341 D HA -0.034 4.606 4.640 0.000 0.000 0.212 341 D C 1.362 177.727 176.300 0.109 0.000 0.965 341 D CA 0.685 54.773 54.000 0.147 0.000 0.879 341 D CB 0.024 40.891 40.800 0.113 0.000 0.921 341 D HN 0.328 nan 8.370 nan 0.000 0.510 342 M N -1.224 118.446 119.600 0.117 0.000 2.431 342 M HA 0.190 4.670 4.480 0.000 0.000 0.237 342 M C 1.005 177.228 176.300 -0.129 0.000 1.130 342 M CA 0.162 55.518 55.300 0.093 0.000 1.002 342 M CB 1.129 33.883 32.600 0.257 0.000 1.524 342 M HN 0.065 nan 8.290 nan 0.000 0.482 343 G N 0.480 109.103 108.800 -0.295 0.000 2.175 343 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 343 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 343 G C -0.120 173.971 174.900 -1.348 0.000 0.982 343 G CA -0.567 43.975 45.100 -0.930 0.000 0.641 343 G HN 0.409 nan 8.290 nan 0.000 0.527 344 F N 1.501 121.133 119.950 -0.530 0.000 2.567 344 F HA 0.538 5.065 4.527 0.000 0.000 0.352 344 F C 1.343 177.054 175.800 -0.147 0.000 1.229 344 F CA -0.734 57.069 58.000 -0.327 0.000 1.228 344 F CB -0.182 38.729 39.000 -0.147 0.000 1.568 344 F HN 0.105 nan 8.300 nan 0.000 0.634 345 F N -0.933 119.086 119.950 0.114 0.000 2.710 345 F HA -0.030 4.497 4.527 0.000 0.000 0.298 345 F C 1.318 177.196 175.800 0.131 0.000 1.137 345 F CA -0.336 57.725 58.000 0.103 0.000 1.444 345 F CB 0.139 39.168 39.000 0.049 0.000 1.111 345 F HN 0.185 nan 8.300 nan 0.000 0.580 346 D N 0.930 121.499 120.400 0.281 0.000 2.352 346 D HA -0.065 4.575 4.640 0.000 0.000 0.245 346 D C 0.829 177.262 176.300 0.222 0.000 1.224 346 D CA -0.101 54.033 54.000 0.224 0.000 0.879 346 D CB 0.324 41.214 40.800 0.151 0.000 1.057 346 D HN 0.094 nan 8.370 nan 0.000 0.491 347 F N 4.251 124.261 119.950 0.100 0.000 2.026 347 F HA -0.241 4.286 4.527 0.000 0.000 0.296 347 F C 1.652 177.483 175.800 0.052 0.000 1.133 347 F CA 1.648 59.694 58.000 0.077 0.000 1.188 347 F CB -0.017 39.024 39.000 0.068 0.000 0.968 347 F HN 0.338 nan 8.300 nan 0.000 0.476 348 D N 0.153 120.549 120.400 -0.008 0.000 2.133 348 D HA -0.215 4.425 4.640 0.000 0.000 0.192 348 D C 2.490 178.700 176.300 -0.150 0.000 1.001 348 D CA 1.561 55.481 54.000 -0.132 0.000 0.844 348 D CB -0.471 40.346 40.800 0.029 0.000 0.944 348 D HN 0.343 nan 8.370 nan 0.000 0.447 349 R N 0.231 120.695 120.500 -0.060 0.000 2.083 349 R HA -0.114 4.226 4.340 0.000 0.000 0.237 349 R C 2.032 178.258 176.300 -0.123 0.000 1.137 349 R CA 1.123 57.186 56.100 -0.061 0.000 0.951 349 R CB -0.129 30.174 30.300 0.005 0.000 0.851 349 R HN 0.189 nan 8.270 nan 0.000 0.434 350 N N 0.068 118.689 118.700 -0.132 0.000 2.084 350 N HA -0.131 4.609 4.740 0.000 0.000 0.190 350 N C 1.904 177.236 175.510 -0.296 0.000 1.030 350 N CA 1.228 54.173 53.050 -0.175 0.000 0.849 350 N CB -0.501 37.936 38.487 -0.084 0.000 1.012 350 N HN 0.009 nan 8.380 nan 0.000 0.423 351 V N 1.775 121.442 119.914 -0.412 0.000 2.287 351 V HA -0.222 3.898 4.120 0.000 0.000 0.248 351 V C 2.481 178.386 176.094 -0.316 0.000 1.053 351 V CA 1.845 63.887 62.300 -0.430 0.000 1.027 351 V CB -1.151 30.365 31.823 -0.511 0.000 0.646 351 V HN 0.304 nan 8.190 nan 0.000 0.447 352 A N 0.206 122.884 122.820 -0.238 0.000 1.892 352 A HA -0.232 4.088 4.320 0.000 0.000 0.218 352 A C 2.441 179.926 177.584 -0.166 0.000 1.188 352 A CA 2.624 54.566 52.037 -0.159 0.000 0.631 352 A CB -0.960 17.970 19.000 -0.116 0.000 0.822 352 A HN 0.620 nan 8.150 nan 0.000 0.447 353 A N -0.723 121.984 122.820 -0.188 0.000 1.902 353 A HA -0.011 4.309 4.320 0.000 0.000 0.217 353 A C 2.198 179.646 177.584 -0.227 0.000 1.181 353 A CA 1.524 53.449 52.037 -0.186 0.000 0.623 353 A CB -0.549 18.333 19.000 -0.196 0.000 0.818 353 A HN 0.477 nan 8.150 nan 0.000 0.443 354 L N -1.275 119.747 121.223 -0.334 0.000 2.109 354 L HA -0.116 4.224 4.340 0.000 0.000 0.207 354 L C 2.846 179.479 176.870 -0.394 0.000 1.086 354 L CA 0.995 55.557 54.840 -0.463 0.000 0.760 354 L CB -0.354 41.195 42.059 -0.849 0.000 0.910 354 L HN 0.342 nan 8.230 nan 0.000 0.437 355 R N -0.265 120.052 120.500 -0.306 0.000 2.096 355 R HA -0.131 4.209 4.340 0.000 0.000 0.235 355 R C 2.377 178.641 176.300 -0.060 0.000 1.127 355 R CA 1.204 57.250 56.100 -0.090 0.000 0.968 355 R CB -0.181 30.101 30.300 -0.030 0.000 0.861 355 R HN 0.307 nan 8.270 nan 0.000 0.440 356 R N 0.074 120.519 120.500 -0.091 0.000 2.115 356 R HA -0.043 4.297 4.340 0.000 0.000 0.226 356 R C 2.110 178.373 176.300 -0.062 0.000 1.100 356 R CA 1.566 57.627 56.100 -0.066 0.000 0.980 356 R CB 0.040 30.297 30.300 -0.072 0.000 0.875 356 R HN 0.189 nan 8.270 nan 0.000 0.445 357 S N -1.010 114.638 115.700 -0.086 0.000 2.605 357 S HA 0.143 4.614 4.470 0.000 0.000 0.217 357 S C 1.207 175.783 174.600 -0.040 0.000 0.958 357 S CA 0.208 58.366 58.200 -0.070 0.000 0.919 357 S CB 0.812 63.955 63.200 -0.095 0.000 0.780 357 S HN 0.441 nan 8.310 nan 0.000 0.507 358 G N 0.522 109.309 108.800 -0.021 0.000 2.179 358 G HA2 0.057 4.017 3.960 0.000 0.000 0.257 358 G HA3 0.057 4.017 3.960 0.000 0.000 0.257 358 G C 1.092 176.036 174.900 0.073 0.000 1.010 358 G CA 0.393 45.511 45.100 0.031 0.000 0.736 358 G HN 1.860 nan 8.290 nan 0.000 0.513 359 G N -1.695 107.125 108.800 0.033 0.000 2.213 359 G HA2 0.021 3.982 3.960 0.000 0.000 0.236 359 G HA3 0.021 3.982 3.960 0.000 0.000 0.236 359 G C 0.704 175.609 174.900 0.008 0.000 0.991 359 G CA 1.225 46.375 45.100 0.083 0.000 0.629 359 G HN 2.195 nan 8.290 nan 0.000 0.517 360 S N 0.638 116.326 115.700 -0.021 0.000 2.481 360 S HA 0.401 4.871 4.470 0.000 0.000 0.282 360 S C 1.922 176.485 174.600 -0.060 0.000 1.243 360 S CA 0.335 58.518 58.200 -0.027 0.000 1.078 360 S CB 1.033 64.216 63.200 -0.028 0.000 0.916 360 S HN 0.811 nan 8.310 nan 0.000 0.495 361 V N 5.832 125.720 119.914 -0.043 0.000 2.287 361 V HA -0.218 3.902 4.120 0.000 0.000 0.248 361 V C 2.661 178.703 176.094 -0.085 0.000 1.053 361 V CA 2.404 64.664 62.300 -0.066 0.000 1.027 361 V CB -1.125 30.680 31.823 -0.030 0.000 0.646 361 V HN 0.991 nan 8.190 nan 0.000 0.447 362 Q N 0.480 120.245 119.800 -0.058 0.000 2.096 362 Q HA -0.219 4.121 4.340 0.000 0.000 0.208 362 Q C 2.183 178.137 176.000 -0.077 0.000 0.993 362 Q CA 2.622 58.390 55.803 -0.058 0.000 0.862 362 Q CB -0.680 28.036 28.738 -0.036 0.000 0.915 362 Q HN 0.617 nan 8.270 nan 0.000 0.416 363 G N -0.237 108.518 108.800 -0.075 0.000 2.404 363 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 363 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 363 G C 1.478 176.307 174.900 -0.118 0.000 1.174 363 G CA 0.760 45.810 45.100 -0.083 0.000 0.780 363 G HN 0.532 nan 8.290 nan 0.000 0.537 364 A N 0.465 123.197 122.820 -0.147 0.000 1.933 364 A HA 0.113 4.434 4.320 0.000 0.000 0.218 364 A C 2.381 179.811 177.584 -0.257 0.000 1.175 364 A CA 1.099 53.018 52.037 -0.197 0.000 0.628 364 A CB -0.428 18.439 19.000 -0.222 0.000 0.814 364 A HN 0.347 nan 8.150 nan 0.000 0.444 365 L N -0.526 120.535 121.223 -0.270 0.000 1.971 365 L HA -0.286 4.054 4.340 0.000 0.000 0.215 365 L C 2.462 179.177 176.870 -0.258 0.000 1.072 365 L CA 2.485 57.113 54.840 -0.352 0.000 0.758 365 L CB -0.580 41.339 42.059 -0.234 0.000 0.889 365 L HN 0.555 nan 8.230 nan 0.000 0.433 366 D N -1.013 119.293 120.400 -0.156 0.000 2.104 366 D HA -0.200 4.441 4.640 0.000 0.000 0.194 366 D C 2.206 178.446 176.300 -0.100 0.000 0.994 366 D CA 1.637 55.576 54.000 -0.102 0.000 0.830 366 D CB 0.140 40.895 40.800 -0.075 0.000 0.959 366 D HN 0.132 nan 8.370 nan 0.000 0.452 367 S N -0.778 114.852 115.700 -0.117 0.000 2.365 367 S HA -0.147 4.323 4.470 0.000 0.000 0.225 367 S C 1.987 176.523 174.600 -0.107 0.000 1.039 367 S CA 0.909 59.047 58.200 -0.104 0.000 1.033 367 S CB -0.344 62.784 63.200 -0.119 0.000 0.887 367 S HN 0.309 nan 8.310 nan 0.000 0.447 368 L N 0.710 121.829 121.223 -0.173 0.000 2.201 368 L HA 0.014 4.354 4.340 0.000 0.000 0.212 368 L C 1.742 178.593 176.870 -0.033 0.000 1.105 368 L CA 0.746 55.492 54.840 -0.155 0.000 0.775 368 L CB -0.339 41.472 42.059 -0.414 0.000 0.913 368 L HN 0.281 nan 8.230 nan 0.000 0.440 369 L N -0.013 121.182 121.223 -0.046 0.000 2.599 369 L HA -0.002 4.338 4.340 0.000 0.000 0.230 369 L C 0.949 177.830 176.870 0.017 0.000 1.141 369 L CA 0.397 55.258 54.840 0.036 0.000 0.877 369 L CB -0.214 41.864 42.059 0.033 0.000 1.009 369 L HN 0.450 nan 8.230 nan 0.000 0.447 370 N N -0.800 117.896 118.700 -0.006 0.000 2.143 370 N HA 0.106 4.846 4.740 0.000 0.000 0.229 370 N C 0.786 176.292 175.510 -0.007 0.000 1.294 370 N CA 0.104 53.152 53.050 -0.004 0.000 0.883 370 N CB 0.933 39.413 38.487 -0.011 0.000 1.148 370 N HN 0.118 nan 8.380 nan 0.000 0.511 371 G N 0.000 108.794 108.800 -0.010 0.000 0.000 371 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 371 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 371 G CA 0.000 45.094 45.100 -0.010 0.000 0.000 371 G HN 0.000 nan 8.290 nan 0.000 0.000