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_D 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 0.000 176.093 176.117 -0.039 0.000 1.063 325 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 325 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 326 L N 3.245 124.436 121.223 -0.053 0.000 3.512 326 L HA -0.160 4.179 4.340 -0.000 0.000 0.446 326 L C -1.369 175.487 176.870 -0.023 0.000 1.290 326 L CA 1.230 56.048 54.840 -0.036 0.000 0.871 326 L CB -1.173 40.873 42.059 -0.021 0.000 1.767 326 L HN 0.850 nan 8.230 nan 0.000 0.855 327 D N -0.677 119.703 120.400 -0.033 0.000 2.414 327 D HA 0.271 4.911 4.640 -0.000 0.000 0.187 327 D C -2.060 174.247 176.300 0.013 0.000 1.255 327 D CA -0.573 53.429 54.000 0.003 0.000 0.825 327 D CB 1.404 42.208 40.800 0.006 0.000 1.912 327 D HN -0.152 nan 8.370 nan 0.000 0.530 328 P HA -0.097 nan 4.420 nan 0.000 0.215 328 P C 0.848 178.273 177.300 0.208 0.000 1.153 328 P CA 1.222 64.410 63.100 0.147 0.000 0.853 328 P CB 0.535 32.402 31.700 0.279 0.000 0.788 329 E N -0.494 119.852 120.200 0.243 0.000 2.110 329 E HA -0.188 4.161 4.350 -0.000 0.000 0.193 329 E C 1.981 178.630 176.600 0.081 0.000 0.988 329 E CA 1.132 57.653 56.400 0.201 0.000 0.804 329 E CB -0.532 29.217 29.700 0.082 0.000 0.745 329 E HN 0.251 nan 8.360 nan 0.000 0.458 330 E N 0.090 120.305 120.200 0.025 0.000 2.051 330 E HA -0.029 4.321 4.350 -0.000 0.000 0.189 330 E C 1.911 178.480 176.600 -0.052 0.000 0.979 330 E CA 0.696 57.084 56.400 -0.020 0.000 0.803 330 E CB -0.049 29.636 29.700 -0.024 0.000 0.761 330 E HN 0.052 nan 8.360 nan 0.000 0.451 331 R N -0.454 119.975 120.500 -0.118 0.000 2.073 331 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 331 R C 0.857 176.999 176.300 -0.264 0.000 1.134 331 R CA 1.334 57.272 56.100 -0.269 0.000 0.952 331 R CB -0.188 29.812 30.300 -0.500 0.000 0.850 331 R HN 0.309 nan 8.270 nan 0.000 0.433 332 Y N 0.449 120.776 120.300 0.046 0.000 2.683 332 Y HA 0.133 4.683 4.550 -0.000 0.000 0.297 332 Y C 1.727 177.649 175.900 0.037 0.000 1.147 332 Y CA -0.469 57.659 58.100 0.046 0.000 1.274 332 Y CB 0.272 38.752 38.460 0.032 0.000 1.143 332 Y HN 0.252 nan 8.280 nan 0.000 0.527 333 E N 0.568 120.813 120.200 0.075 0.000 2.035 333 E HA -0.288 4.062 4.350 -0.000 0.000 0.204 333 E C 1.482 178.038 176.600 -0.074 0.000 1.025 333 E CA 1.927 58.290 56.400 -0.062 0.000 0.835 333 E CB -0.086 29.462 29.700 -0.254 0.000 0.764 333 E HN 0.606 nan 8.360 nan 0.000 0.457 334 H N -0.077 119.048 119.070 0.090 0.000 2.390 334 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 334 H C 2.308 177.685 175.328 0.081 0.000 1.106 334 H CA 1.824 57.917 56.048 0.075 0.000 1.297 334 H CB -0.112 29.685 29.762 0.058 0.000 1.375 334 H HN 0.313 nan 8.280 nan 0.000 0.509 335 Q N 0.395 120.315 119.800 0.199 0.000 2.049 335 Q HA 0.016 4.356 4.340 -0.000 0.000 0.198 335 Q C 2.752 178.810 176.000 0.096 0.000 0.971 335 Q CA 0.466 56.344 55.803 0.125 0.000 0.833 335 Q CB -0.214 28.587 28.738 0.104 0.000 0.896 335 Q HN 0.327 nan 8.270 nan 0.000 0.434 336 L N 0.322 121.619 121.223 0.123 0.000 2.081 336 L HA -0.237 4.102 4.340 -0.000 0.000 0.212 336 L C 2.642 179.590 176.870 0.130 0.000 1.080 336 L CA 1.224 56.144 54.840 0.132 0.000 0.754 336 L CB -0.340 41.833 42.059 0.189 0.000 0.893 336 L HN 0.232 nan 8.230 nan 0.000 0.433 337 R N -0.065 120.501 120.500 0.111 0.000 2.066 337 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 337 R C 2.248 178.617 176.300 0.115 0.000 1.131 337 R CA 1.594 57.759 56.100 0.107 0.000 0.955 337 R CB -0.188 30.165 30.300 0.087 0.000 0.851 337 R HN 0.499 nan 8.270 nan 0.000 0.432 338 Q N 0.165 120.027 119.800 0.104 0.000 2.124 338 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 338 Q C 2.301 178.360 176.000 0.098 0.000 0.977 338 Q CA 1.348 57.206 55.803 0.091 0.000 0.850 338 Q CB -0.062 28.717 28.738 0.069 0.000 0.901 338 Q HN 0.339 nan 8.270 nan 0.000 0.429 339 L N 0.627 121.904 121.223 0.091 0.000 1.994 339 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 339 L C 2.140 179.139 176.870 0.214 0.000 1.071 339 L CA 0.994 55.902 54.840 0.114 0.000 0.745 339 L CB -0.564 41.519 42.059 0.039 0.000 0.892 339 L HN 0.314 nan 8.230 nan 0.000 0.431 340 N N -0.025 118.801 118.700 0.210 0.000 2.149 340 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 340 N C 1.267 176.929 175.510 0.254 0.000 1.019 340 N CA 1.499 54.722 53.050 0.288 0.000 0.857 340 N CB -0.212 38.457 38.487 0.303 0.000 0.997 340 N HN 0.341 nan 8.380 nan 0.000 0.426 341 D N 0.496 121.003 120.400 0.178 0.000 2.309 341 D HA -0.049 4.591 4.640 -0.000 0.000 0.212 341 D C 1.458 177.822 176.300 0.106 0.000 0.968 341 D CA 0.746 54.829 54.000 0.140 0.000 0.882 341 D CB 0.010 40.874 40.800 0.107 0.000 0.918 341 D HN 0.332 nan 8.370 nan 0.000 0.503 342 M N -1.534 118.134 119.600 0.114 0.000 2.371 342 M HA 0.187 4.667 4.480 -0.000 0.000 0.246 342 M C 1.016 177.250 176.300 -0.111 0.000 1.103 342 M CA 0.267 55.626 55.300 0.099 0.000 1.010 342 M CB 1.205 33.961 32.600 0.260 0.000 1.457 342 M HN 0.081 nan 8.290 nan 0.000 0.486 343 G N 0.476 109.102 108.800 -0.291 0.000 2.176 343 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 343 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 343 G C -0.148 173.969 174.900 -1.303 0.000 0.986 343 G CA -0.635 43.911 45.100 -0.923 0.000 0.643 343 G HN 0.388 nan 8.290 nan 0.000 0.522 344 F N 1.616 121.253 119.950 -0.522 0.000 2.499 344 F HA 0.526 5.053 4.527 -0.001 0.000 0.353 344 F C 1.345 177.065 175.800 -0.134 0.000 1.196 344 F CA -0.795 57.017 58.000 -0.312 0.000 1.244 344 F CB -0.248 38.667 39.000 -0.142 0.000 1.577 344 F HN 0.120 nan 8.300 nan 0.000 0.614 345 F N -0.972 119.042 119.950 0.106 0.000 2.780 345 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 345 F C 1.297 177.171 175.800 0.124 0.000 1.146 345 F CA -0.303 57.755 58.000 0.097 0.000 1.428 345 F CB 0.109 39.136 39.000 0.044 0.000 1.115 345 F HN 0.175 nan 8.300 nan 0.000 0.583 346 D N 0.827 121.389 120.400 0.269 0.000 2.352 346 D HA -0.055 4.585 4.640 -0.000 0.000 0.245 346 D C 0.779 177.203 176.300 0.207 0.000 1.224 346 D CA -0.170 53.958 54.000 0.214 0.000 0.879 346 D CB 0.401 41.288 40.800 0.145 0.000 1.057 346 D HN 0.102 nan 8.370 nan 0.000 0.491 347 F N 4.232 124.237 119.950 0.092 0.000 2.046 347 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 347 F C 1.627 177.456 175.800 0.048 0.000 1.123 347 F CA 1.566 59.609 58.000 0.071 0.000 1.199 347 F CB 0.039 39.077 39.000 0.062 0.000 0.972 347 F HN 0.330 nan 8.300 nan 0.000 0.474 348 D N 0.168 120.562 120.400 -0.011 0.000 2.116 348 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 348 D C 2.486 178.695 176.300 -0.151 0.000 0.998 348 D CA 1.410 55.329 54.000 -0.135 0.000 0.836 348 D CB -0.426 40.391 40.800 0.028 0.000 0.951 348 D HN 0.333 nan 8.370 nan 0.000 0.449 349 R N 0.311 120.776 120.500 -0.060 0.000 2.080 349 R HA -0.121 4.219 4.340 -0.000 0.000 0.236 349 R C 2.045 178.272 176.300 -0.121 0.000 1.137 349 R CA 1.198 57.262 56.100 -0.059 0.000 0.943 349 R CB -0.153 30.150 30.300 0.006 0.000 0.846 349 R HN 0.183 nan 8.270 nan 0.000 0.431 350 N N 0.109 118.732 118.700 -0.128 0.000 2.084 350 N HA -0.137 4.602 4.740 -0.000 0.000 0.190 350 N C 1.911 177.245 175.510 -0.294 0.000 1.030 350 N CA 1.258 54.203 53.050 -0.174 0.000 0.849 350 N CB -0.539 37.893 38.487 -0.091 0.000 1.012 350 N HN 0.015 nan 8.380 nan 0.000 0.423 351 V N 1.816 121.483 119.914 -0.411 0.000 2.287 351 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 351 V C 2.486 178.392 176.094 -0.313 0.000 1.053 351 V CA 1.859 63.901 62.300 -0.430 0.000 1.027 351 V CB -1.144 30.374 31.823 -0.508 0.000 0.646 351 V HN 0.314 nan 8.190 nan 0.000 0.447 352 A N 0.197 122.877 122.820 -0.233 0.000 1.873 352 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 352 A C 2.444 179.930 177.584 -0.163 0.000 1.193 352 A CA 2.729 54.673 52.037 -0.155 0.000 0.629 352 A CB -1.011 17.922 19.000 -0.113 0.000 0.826 352 A HN 0.626 nan 8.150 nan 0.000 0.447 353 A N -0.784 121.926 122.820 -0.183 0.000 1.902 353 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 353 A C 2.213 179.665 177.584 -0.219 0.000 1.181 353 A CA 1.527 53.457 52.037 -0.179 0.000 0.623 353 A CB -0.564 18.324 19.000 -0.185 0.000 0.818 353 A HN 0.479 nan 8.150 nan 0.000 0.443 354 L N -1.168 119.860 121.223 -0.325 0.000 2.093 354 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 354 L C 2.858 179.502 176.870 -0.376 0.000 1.085 354 L CA 1.080 55.652 54.840 -0.447 0.000 0.755 354 L CB -0.378 41.182 42.059 -0.831 0.000 0.904 354 L HN 0.350 nan 8.230 nan 0.000 0.435 355 R N -0.252 120.068 120.500 -0.300 0.000 2.091 355 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 355 R C 2.389 178.657 176.300 -0.054 0.000 1.136 355 R CA 1.363 57.413 56.100 -0.082 0.000 0.959 355 R CB -0.253 30.032 30.300 -0.024 0.000 0.856 355 R HN 0.325 nan 8.270 nan 0.000 0.437 356 R N 0.128 120.576 120.500 -0.086 0.000 2.115 356 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 356 R C 2.161 178.426 176.300 -0.057 0.000 1.111 356 R CA 1.598 57.662 56.100 -0.061 0.000 0.976 356 R CB -0.003 30.256 30.300 -0.068 0.000 0.870 356 R HN 0.204 nan 8.270 nan 0.000 0.445 357 S N -0.916 114.736 115.700 -0.080 0.000 2.605 357 S HA 0.137 4.606 4.470 -0.000 0.000 0.217 357 S C 1.195 175.773 174.600 -0.037 0.000 0.958 357 S CA 0.215 58.376 58.200 -0.065 0.000 0.919 357 S CB 0.762 63.909 63.200 -0.088 0.000 0.780 357 S HN 0.454 nan 8.310 nan 0.000 0.507 358 G N 0.476 109.265 108.800 -0.017 0.000 2.198 358 G HA2 0.052 4.012 3.960 -0.000 0.000 0.260 358 G HA3 0.052 4.012 3.960 -0.000 0.000 0.260 358 G C 1.079 176.028 174.900 0.082 0.000 1.025 358 G CA 0.401 45.523 45.100 0.037 0.000 0.769 358 G HN 1.865 nan 8.290 nan 0.000 0.507 359 G N -1.770 107.059 108.800 0.049 0.000 2.232 359 G HA2 0.037 3.997 3.960 -0.000 0.000 0.226 359 G HA3 0.037 3.997 3.960 -0.000 0.000 0.226 359 G C 0.686 175.597 174.900 0.018 0.000 0.996 359 G CA 1.184 46.346 45.100 0.102 0.000 0.626 359 G HN 2.184 nan 8.290 nan 0.000 0.509 360 S N 0.686 116.376 115.700 -0.016 0.000 2.481 360 S HA 0.413 4.883 4.470 -0.000 0.000 0.282 360 S C 1.900 176.465 174.600 -0.059 0.000 1.243 360 S CA 0.335 58.519 58.200 -0.027 0.000 1.078 360 S CB 1.088 64.271 63.200 -0.029 0.000 0.916 360 S HN 0.802 nan 8.310 nan 0.000 0.495 361 V N 5.786 125.673 119.914 -0.044 0.000 2.295 361 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 361 V C 2.670 178.710 176.094 -0.090 0.000 1.049 361 V CA 2.398 64.656 62.300 -0.070 0.000 1.024 361 V CB -1.065 30.736 31.823 -0.036 0.000 0.648 361 V HN 0.994 nan 8.190 nan 0.000 0.447 362 Q N 0.453 120.217 119.800 -0.062 0.000 2.077 362 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 362 Q C 2.172 178.125 176.000 -0.078 0.000 0.989 362 Q CA 2.512 58.279 55.803 -0.061 0.000 0.853 362 Q CB -0.618 28.097 28.738 -0.038 0.000 0.907 362 Q HN 0.607 nan 8.270 nan 0.000 0.418 363 G N -0.140 108.615 108.800 -0.076 0.000 2.394 363 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.214 363 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.214 363 G C 1.499 176.329 174.900 -0.116 0.000 1.176 363 G CA 0.700 45.751 45.100 -0.082 0.000 0.786 363 G HN 0.522 nan 8.290 nan 0.000 0.533 364 A N 0.621 123.355 122.820 -0.144 0.000 1.908 364 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 364 A C 2.387 179.821 177.584 -0.250 0.000 1.181 364 A CA 1.289 53.211 52.037 -0.192 0.000 0.627 364 A CB -0.513 18.356 19.000 -0.219 0.000 0.818 364 A HN 0.349 nan 8.150 nan 0.000 0.445 365 L N -0.585 120.477 121.223 -0.269 0.000 1.990 365 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 365 L C 2.453 179.176 176.870 -0.246 0.000 1.072 365 L CA 2.531 57.160 54.840 -0.351 0.000 0.755 365 L CB -0.553 41.365 42.059 -0.235 0.000 0.889 365 L HN 0.588 nan 8.230 nan 0.000 0.432 366 D N -1.130 119.180 120.400 -0.150 0.000 2.097 366 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 366 D C 2.204 178.449 176.300 -0.092 0.000 0.989 366 D CA 1.531 55.474 54.000 -0.095 0.000 0.827 366 D CB 0.155 40.913 40.800 -0.070 0.000 0.966 366 D HN 0.124 nan 8.370 nan 0.000 0.456 367 S N -0.700 114.935 115.700 -0.108 0.000 2.365 367 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 367 S C 1.972 176.516 174.600 -0.094 0.000 1.039 367 S CA 0.906 59.049 58.200 -0.096 0.000 1.033 367 S CB -0.341 62.794 63.200 -0.109 0.000 0.887 367 S HN 0.312 nan 8.310 nan 0.000 0.447 368 L N 0.620 121.752 121.223 -0.151 0.000 2.217 368 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 368 L C 1.530 178.398 176.870 -0.003 0.000 1.107 368 L CA 0.419 55.189 54.840 -0.117 0.000 0.783 368 L CB -0.242 41.618 42.059 -0.331 0.000 0.919 368 L HN 0.271 nan 8.230 nan 0.000 0.442 369 L N -0.039 121.170 121.223 -0.023 0.000 2.599 369 L HA 0.000 4.340 4.340 -0.000 0.000 0.230 369 L C 1.256 178.140 176.870 0.023 0.000 1.141 369 L CA 1.221 56.088 54.840 0.046 0.000 0.877 369 L CB -0.884 41.198 42.059 0.038 0.000 1.009 369 L HN 0.460 nan 8.230 nan 0.000 0.447 370 N N -1.220 117.480 118.700 0.000 0.000 2.118 370 N HA 0.221 4.961 4.740 -0.000 0.000 0.226 370 N C 0.863 176.371 175.510 -0.003 0.000 1.305 370 N CA 0.706 53.756 53.050 -0.000 0.000 0.890 370 N CB 1.692 40.174 38.487 -0.008 0.000 1.118 370 N HN 0.153 nan 8.380 nan 0.000 0.511 371 G N 0.000 108.797 108.800 -0.006 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 45.093 45.100 -0.012 0.000 0.000 371 G HN 0.000 nan 8.290 nan 0.000 0.000