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_O 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 0.000 176.856 176.870 -0.023 0.000 1.165 326 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 326 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 327 D N -0.799 119.580 120.400 -0.034 0.000 2.383 327 D HA 0.105 4.745 4.640 -0.000 0.000 0.186 327 D C -2.418 173.891 176.300 0.016 0.000 1.030 327 D CA -0.381 53.621 54.000 0.004 0.000 0.880 327 D CB 1.457 42.262 40.800 0.009 0.000 3.531 327 D HN -0.204 nan 8.370 nan 0.000 0.473 328 P HA -0.107 nan 4.420 nan 0.000 0.215 328 P C 0.870 178.308 177.300 0.229 0.000 1.153 328 P CA 1.363 64.563 63.100 0.166 0.000 0.853 328 P CB 0.444 32.331 31.700 0.312 0.000 0.788 329 E N -0.471 119.887 120.200 0.263 0.000 2.110 329 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 329 E C 2.017 178.684 176.600 0.112 0.000 0.988 329 E CA 1.149 57.684 56.400 0.225 0.000 0.804 329 E CB -0.561 29.195 29.700 0.093 0.000 0.745 329 E HN 0.245 nan 8.360 nan 0.000 0.458 330 E N 0.111 120.339 120.200 0.047 0.000 2.076 330 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 330 E C 1.910 178.490 176.600 -0.033 0.000 0.979 330 E CA 0.717 57.118 56.400 0.003 0.000 0.807 330 E CB -0.027 29.665 29.700 -0.013 0.000 0.761 330 E HN 0.061 nan 8.360 nan 0.000 0.454 331 R N -0.543 119.889 120.500 -0.113 0.000 2.066 331 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 331 R C 0.819 176.958 176.300 -0.270 0.000 1.131 331 R CA 1.210 57.143 56.100 -0.278 0.000 0.955 331 R CB -0.135 29.845 30.300 -0.533 0.000 0.851 331 R HN 0.301 nan 8.270 nan 0.000 0.432 332 Y N 0.500 120.838 120.300 0.063 0.000 2.683 332 Y HA 0.139 4.689 4.550 -0.000 0.000 0.297 332 Y C 1.716 177.666 175.900 0.084 0.000 1.147 332 Y CA -0.485 57.654 58.100 0.065 0.000 1.274 332 Y CB 0.304 38.794 38.460 0.050 0.000 1.143 332 Y HN 0.240 nan 8.280 nan 0.000 0.527 333 E N 0.653 120.952 120.200 0.165 0.000 2.021 333 E HA -0.312 4.038 4.350 -0.000 0.000 0.200 333 E C 1.311 177.981 176.600 0.116 0.000 1.015 333 E CA 1.879 58.344 56.400 0.107 0.000 0.824 333 E CB -0.157 29.554 29.700 0.018 0.000 0.762 333 E HN 0.695 nan 8.360 nan 0.000 0.454 334 H N -0.625 118.501 119.070 0.093 0.000 2.390 334 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 334 H C 2.363 177.742 175.328 0.085 0.000 1.106 334 H CA 1.842 57.937 56.048 0.078 0.000 1.297 334 H CB 0.253 30.050 29.762 0.059 0.000 1.375 334 H HN 0.202 nan 8.280 nan 0.000 0.509 335 Q N 0.071 120.012 119.800 0.235 0.000 2.062 335 Q HA -0.045 4.295 4.340 -0.000 0.000 0.196 335 Q C 2.404 178.480 176.000 0.126 0.000 0.967 335 Q CA 0.871 56.763 55.803 0.148 0.000 0.832 335 Q CB -0.116 28.688 28.738 0.110 0.000 0.899 335 Q HN 0.417 nan 8.270 nan 0.000 0.442 336 L N 0.353 121.672 121.223 0.160 0.000 2.043 336 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 336 L C 2.642 179.611 176.870 0.165 0.000 1.075 336 L CA 1.323 56.263 54.840 0.167 0.000 0.752 336 L CB -0.393 41.804 42.059 0.231 0.000 0.891 336 L HN 0.231 nan 8.230 nan 0.000 0.432 337 R N -0.079 120.515 120.500 0.157 0.000 2.073 337 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 337 R C 2.291 178.683 176.300 0.154 0.000 1.134 337 R CA 1.810 57.999 56.100 0.148 0.000 0.952 337 R CB -0.229 30.149 30.300 0.130 0.000 0.850 337 R HN 0.511 nan 8.270 nan 0.000 0.433 338 Q N 0.117 120.005 119.800 0.148 0.000 2.084 338 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 338 Q C 2.322 178.394 176.000 0.119 0.000 0.978 338 Q CA 1.392 57.266 55.803 0.118 0.000 0.844 338 Q CB -0.082 28.707 28.738 0.084 0.000 0.898 338 Q HN 0.354 nan 8.270 nan 0.000 0.426 339 L N 0.670 121.961 121.223 0.114 0.000 2.017 339 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 339 L C 2.150 179.158 176.870 0.231 0.000 1.073 339 L CA 0.997 55.921 54.840 0.141 0.000 0.745 339 L CB -0.565 41.537 42.059 0.072 0.000 0.894 339 L HN 0.328 nan 8.230 nan 0.000 0.432 340 N N -0.109 118.726 118.700 0.225 0.000 2.166 340 N HA -0.190 4.549 4.740 -0.000 0.000 0.186 340 N C 1.163 176.829 175.510 0.260 0.000 1.019 340 N CA 1.328 54.557 53.050 0.298 0.000 0.856 340 N CB -0.132 38.543 38.487 0.314 0.000 0.993 340 N HN 0.365 nan 8.380 nan 0.000 0.426 341 D N 0.324 120.837 120.400 0.188 0.000 2.371 341 D HA 0.004 4.644 4.640 -0.000 0.000 0.221 341 D C 1.207 177.572 176.300 0.109 0.000 0.986 341 D CA 0.549 54.639 54.000 0.149 0.000 0.899 341 D CB 0.132 41.005 40.800 0.122 0.000 0.902 341 D HN 0.330 nan 8.370 nan 0.000 0.530 342 M N -1.306 118.363 119.600 0.114 0.000 2.356 342 M HA 0.192 4.672 4.480 -0.000 0.000 0.262 342 M C 1.013 177.233 176.300 -0.134 0.000 1.097 342 M CA 0.072 55.426 55.300 0.089 0.000 0.991 342 M CB 1.361 34.109 32.600 0.246 0.000 1.450 342 M HN 0.036 nan 8.290 nan 0.000 0.495 343 G N 0.491 109.101 108.800 -0.316 0.000 2.176 343 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 343 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 343 G C -0.104 173.979 174.900 -1.363 0.000 0.986 343 G CA -0.571 43.948 45.100 -0.968 0.000 0.643 343 G HN 0.400 nan 8.290 nan 0.000 0.522 344 F N 1.676 121.317 119.950 -0.515 0.000 2.619 344 F HA 0.519 5.046 4.527 0.000 0.000 0.350 344 F C 1.377 177.101 175.800 -0.126 0.000 1.259 344 F CA -0.674 57.143 58.000 -0.305 0.000 1.204 344 F CB -0.343 38.575 39.000 -0.137 0.000 1.556 344 F HN 0.119 nan 8.300 nan 0.000 0.650 345 F N -0.882 119.127 119.950 0.098 0.000 2.710 345 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 345 F C 1.299 177.176 175.800 0.129 0.000 1.137 345 F CA -0.285 57.773 58.000 0.098 0.000 1.444 345 F CB 0.115 39.141 39.000 0.044 0.000 1.111 345 F HN 0.178 nan 8.300 nan 0.000 0.580 346 D N 0.774 121.342 120.400 0.280 0.000 2.365 346 D HA -0.047 4.593 4.640 -0.000 0.000 0.237 346 D C 0.804 177.234 176.300 0.215 0.000 1.190 346 D CA -0.209 53.925 54.000 0.223 0.000 0.867 346 D CB 0.359 41.250 40.800 0.152 0.000 1.050 346 D HN 0.099 nan 8.370 nan 0.000 0.491 347 F N 4.183 124.194 119.950 0.102 0.000 2.046 347 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 347 F C 1.603 177.437 175.800 0.057 0.000 1.123 347 F CA 1.611 59.659 58.000 0.081 0.000 1.199 347 F CB 0.058 39.101 39.000 0.072 0.000 0.972 347 F HN 0.328 nan 8.300 nan 0.000 0.474 348 D N 0.138 120.526 120.400 -0.020 0.000 2.104 348 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 348 D C 2.493 178.699 176.300 -0.155 0.000 0.994 348 D CA 1.423 55.340 54.000 -0.139 0.000 0.830 348 D CB -0.429 40.390 40.800 0.031 0.000 0.959 348 D HN 0.336 nan 8.370 nan 0.000 0.452 349 R N 0.311 120.773 120.500 -0.063 0.000 2.083 349 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 349 R C 2.035 178.262 176.300 -0.121 0.000 1.137 349 R CA 1.095 57.159 56.100 -0.061 0.000 0.951 349 R CB -0.113 30.191 30.300 0.006 0.000 0.851 349 R HN 0.175 nan 8.270 nan 0.000 0.434 350 N N 0.104 118.727 118.700 -0.129 0.000 2.043 350 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 350 N C 1.897 177.228 175.510 -0.298 0.000 1.037 350 N CA 1.305 54.251 53.050 -0.174 0.000 0.851 350 N CB -0.532 37.905 38.487 -0.083 0.000 1.027 350 N HN 0.015 nan 8.380 nan 0.000 0.422 351 V N 1.746 121.407 119.914 -0.422 0.000 2.295 351 V HA -0.220 3.899 4.120 -0.000 0.000 0.246 351 V C 2.486 178.392 176.094 -0.313 0.000 1.049 351 V CA 1.831 63.871 62.300 -0.434 0.000 1.024 351 V CB -1.154 30.355 31.823 -0.524 0.000 0.648 351 V HN 0.310 nan 8.190 nan 0.000 0.447 352 A N 0.226 122.905 122.820 -0.235 0.000 1.873 352 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 352 A C 2.444 179.929 177.584 -0.165 0.000 1.193 352 A CA 2.673 54.616 52.037 -0.156 0.000 0.629 352 A CB -0.982 17.949 19.000 -0.114 0.000 0.826 352 A HN 0.618 nan 8.150 nan 0.000 0.447 353 A N -0.683 122.025 122.820 -0.186 0.000 1.902 353 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 353 A C 2.203 179.652 177.584 -0.225 0.000 1.181 353 A CA 1.515 53.442 52.037 -0.183 0.000 0.623 353 A CB -0.588 18.298 19.000 -0.191 0.000 0.818 353 A HN 0.477 nan 8.150 nan 0.000 0.443 354 L N -1.148 119.875 121.223 -0.334 0.000 2.093 354 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 354 L C 2.860 179.494 176.870 -0.392 0.000 1.085 354 L CA 1.129 55.691 54.840 -0.463 0.000 0.755 354 L CB -0.386 41.164 42.059 -0.848 0.000 0.904 354 L HN 0.355 nan 8.230 nan 0.000 0.435 355 R N -0.264 120.053 120.500 -0.305 0.000 2.096 355 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 355 R C 2.385 178.650 176.300 -0.058 0.000 1.127 355 R CA 1.245 57.292 56.100 -0.088 0.000 0.968 355 R CB -0.199 30.084 30.300 -0.029 0.000 0.861 355 R HN 0.329 nan 8.270 nan 0.000 0.440 356 R N 0.047 120.492 120.500 -0.091 0.000 2.115 356 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 356 R C 2.128 178.391 176.300 -0.061 0.000 1.100 356 R CA 1.539 57.600 56.100 -0.065 0.000 0.980 356 R CB 0.042 30.299 30.300 -0.072 0.000 0.875 356 R HN 0.187 nan 8.270 nan 0.000 0.445 357 S N -0.954 114.694 115.700 -0.085 0.000 2.575 357 S HA 0.138 4.608 4.470 -0.000 0.000 0.215 357 S C 1.207 175.782 174.600 -0.041 0.000 0.966 357 S CA 0.215 58.373 58.200 -0.070 0.000 0.911 357 S CB 0.804 63.947 63.200 -0.095 0.000 0.780 357 S HN 0.437 nan 8.310 nan 0.000 0.514 358 G N 0.523 109.310 108.800 -0.021 0.000 2.198 358 G HA2 0.062 4.022 3.960 -0.000 0.000 0.260 358 G HA3 0.062 4.022 3.960 -0.000 0.000 0.260 358 G C 1.082 176.027 174.900 0.075 0.000 1.025 358 G CA 0.398 45.519 45.100 0.034 0.000 0.769 358 G HN 1.862 nan 8.290 nan 0.000 0.507 359 G N -1.753 107.071 108.800 0.041 0.000 2.232 359 G HA2 0.033 3.993 3.960 -0.000 0.000 0.226 359 G HA3 0.033 3.993 3.960 -0.000 0.000 0.226 359 G C 0.696 175.602 174.900 0.010 0.000 0.996 359 G CA 1.190 46.347 45.100 0.094 0.000 0.626 359 G HN 2.189 nan 8.290 nan 0.000 0.509 360 S N 0.712 116.398 115.700 -0.023 0.000 2.466 360 S HA 0.402 4.872 4.470 -0.000 0.000 0.286 360 S C 1.922 176.482 174.600 -0.066 0.000 1.221 360 S CA 0.346 58.525 58.200 -0.034 0.000 1.091 360 S CB 1.014 64.193 63.200 -0.035 0.000 0.956 360 S HN 0.809 nan 8.310 nan 0.000 0.501 361 V N 5.821 125.703 119.914 -0.053 0.000 2.287 361 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 361 V C 2.654 178.691 176.094 -0.095 0.000 1.053 361 V CA 2.401 64.656 62.300 -0.076 0.000 1.027 361 V CB -1.159 30.637 31.823 -0.045 0.000 0.646 361 V HN 0.992 nan 8.190 nan 0.000 0.447 362 Q N 0.520 120.279 119.800 -0.068 0.000 2.082 362 Q HA -0.238 4.102 4.340 -0.000 0.000 0.211 362 Q C 2.185 178.135 176.000 -0.084 0.000 1.002 362 Q CA 2.769 58.532 55.803 -0.067 0.000 0.868 362 Q CB -0.759 27.952 28.738 -0.046 0.000 0.931 362 Q HN 0.608 nan 8.270 nan 0.000 0.414 363 G N -0.301 108.451 108.800 -0.081 0.000 2.404 363 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 363 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 363 G C 1.482 176.310 174.900 -0.121 0.000 1.174 363 G CA 0.864 45.912 45.100 -0.087 0.000 0.780 363 G HN 0.552 nan 8.290 nan 0.000 0.537 364 A N 0.515 123.246 122.820 -0.149 0.000 1.902 364 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 364 A C 2.388 179.817 177.584 -0.257 0.000 1.181 364 A CA 1.173 53.092 52.037 -0.196 0.000 0.623 364 A CB -0.474 18.393 19.000 -0.221 0.000 0.818 364 A HN 0.345 nan 8.150 nan 0.000 0.443 365 L N -0.471 120.586 121.223 -0.277 0.000 1.978 365 L HA -0.314 4.026 4.340 -0.000 0.000 0.218 365 L C 2.470 179.184 176.870 -0.261 0.000 1.075 365 L CA 2.542 57.167 54.840 -0.358 0.000 0.767 365 L CB -0.589 41.327 42.059 -0.240 0.000 0.890 365 L HN 0.582 nan 8.230 nan 0.000 0.434 366 D N -1.164 119.140 120.400 -0.160 0.000 2.123 366 D HA -0.190 4.449 4.640 -0.000 0.000 0.196 366 D C 2.192 178.431 176.300 -0.102 0.000 0.992 366 D CA 1.562 55.499 54.000 -0.105 0.000 0.833 366 D CB 0.156 40.909 40.800 -0.078 0.000 0.954 366 D HN 0.144 nan 8.370 nan 0.000 0.455 367 S N -0.835 114.793 115.700 -0.120 0.000 2.368 367 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 367 S C 1.968 176.504 174.600 -0.105 0.000 1.030 367 S CA 0.695 58.833 58.200 -0.104 0.000 0.999 367 S CB -0.268 62.863 63.200 -0.115 0.000 0.844 367 S HN 0.302 nan 8.310 nan 0.000 0.459 368 L N 0.853 121.973 121.223 -0.171 0.000 2.201 368 L HA -0.005 4.335 4.340 -0.000 0.000 0.212 368 L C 1.680 178.534 176.870 -0.028 0.000 1.105 368 L CA 0.801 55.551 54.840 -0.151 0.000 0.775 368 L CB -0.377 41.440 42.059 -0.403 0.000 0.913 368 L HN 0.279 nan 8.230 nan 0.000 0.440 369 L N -0.015 121.181 121.223 -0.045 0.000 2.599 369 L HA 0.015 4.355 4.340 -0.000 0.000 0.230 369 L C 1.216 178.095 176.870 0.015 0.000 1.141 369 L CA 0.325 55.184 54.840 0.033 0.000 0.877 369 L CB -0.267 41.809 42.059 0.029 0.000 1.009 369 L HN 0.481 nan 8.230 nan 0.000 0.447 370 N N -1.495 117.201 118.700 -0.006 0.000 2.072 370 N HA 0.041 4.781 4.740 -0.000 0.000 0.246 370 N C 1.058 176.563 175.510 -0.009 0.000 1.215 370 N CA 0.391 53.438 53.050 -0.005 0.000 0.799 370 N CB 0.395 38.876 38.487 -0.011 0.000 1.407 370 N HN 0.125 nan 8.380 nan 0.000 0.489 371 G N 0.000 108.787 108.800 -0.021 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 45.085 45.100 -0.025 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925