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_N 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 0.000 176.859 176.870 -0.019 0.000 1.165 326 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 326 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 327 D N -0.624 119.760 120.400 -0.026 0.000 2.342 327 D HA 0.106 4.746 4.640 -0.000 0.000 0.134 327 D C -2.574 173.742 176.300 0.028 0.000 0.826 327 D CA -0.003 54.006 54.000 0.014 0.000 1.176 327 D CB 1.122 41.934 40.800 0.019 0.000 4.755 327 D HN -0.022 nan 8.370 nan 0.000 0.611 328 P HA -0.096 nan 4.420 nan 0.000 0.215 328 P C 0.973 178.414 177.300 0.234 0.000 1.153 328 P CA 1.320 64.520 63.100 0.167 0.000 0.853 328 P CB 0.435 32.315 31.700 0.299 0.000 0.788 329 E N -0.443 119.929 120.200 0.288 0.000 2.110 329 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 329 E C 2.008 178.697 176.600 0.148 0.000 0.988 329 E CA 1.185 57.742 56.400 0.262 0.000 0.804 329 E CB -0.533 29.249 29.700 0.137 0.000 0.745 329 E HN 0.238 nan 8.360 nan 0.000 0.458 330 E N 0.061 120.308 120.200 0.078 0.000 2.072 330 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 330 E C 1.898 178.498 176.600 -0.001 0.000 0.982 330 E CA 0.708 57.131 56.400 0.038 0.000 0.803 330 E CB -0.031 29.677 29.700 0.014 0.000 0.755 330 E HN 0.061 nan 8.360 nan 0.000 0.453 331 R N -0.589 119.854 120.500 -0.095 0.000 2.075 331 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 331 R C 0.758 176.891 176.300 -0.279 0.000 1.126 331 R CA 1.147 57.082 56.100 -0.275 0.000 0.963 331 R CB -0.073 29.907 30.300 -0.532 0.000 0.858 331 R HN 0.299 nan 8.270 nan 0.000 0.435 332 Y N 0.360 120.708 120.300 0.079 0.000 2.708 332 Y HA 0.155 4.705 4.550 -0.000 0.000 0.287 332 Y C 1.669 177.637 175.900 0.113 0.000 1.145 332 Y CA -0.505 57.642 58.100 0.079 0.000 1.249 332 Y CB 0.370 38.860 38.460 0.050 0.000 1.152 332 Y HN 0.212 nan 8.280 nan 0.000 0.532 333 E N 0.548 120.884 120.200 0.227 0.000 2.021 333 E HA -0.308 4.042 4.350 -0.000 0.000 0.200 333 E C 1.264 177.973 176.600 0.183 0.000 1.015 333 E CA 2.067 58.582 56.400 0.193 0.000 0.824 333 E CB -0.050 29.748 29.700 0.162 0.000 0.762 333 E HN 0.608 nan 8.360 nan 0.000 0.454 334 H N -0.013 119.113 119.070 0.093 0.000 2.357 334 H HA -0.172 4.384 4.556 -0.000 0.000 0.296 334 H C 2.327 177.706 175.328 0.085 0.000 1.108 334 H CA 2.234 58.329 56.048 0.078 0.000 1.273 334 H CB -0.128 29.671 29.762 0.062 0.000 1.367 334 H HN 0.244 nan 8.280 nan 0.000 0.498 335 Q N -0.183 119.749 119.800 0.220 0.000 2.062 335 Q HA 0.011 4.351 4.340 -0.000 0.000 0.196 335 Q C 2.513 178.575 176.000 0.103 0.000 0.967 335 Q CA 0.828 56.712 55.803 0.135 0.000 0.832 335 Q CB -0.237 28.567 28.738 0.111 0.000 0.899 335 Q HN 0.379 nan 8.270 nan 0.000 0.442 336 L N 0.363 121.672 121.223 0.143 0.000 2.043 336 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 336 L C 2.648 179.599 176.870 0.136 0.000 1.075 336 L CA 1.344 56.274 54.840 0.150 0.000 0.752 336 L CB -0.395 41.798 42.059 0.223 0.000 0.891 336 L HN 0.243 nan 8.230 nan 0.000 0.432 337 R N -0.091 120.471 120.500 0.104 0.000 2.073 337 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 337 R C 2.294 178.645 176.300 0.084 0.000 1.134 337 R CA 1.836 57.981 56.100 0.075 0.000 0.952 337 R CB -0.247 30.058 30.300 0.007 0.000 0.850 337 R HN 0.508 nan 8.270 nan 0.000 0.433 338 Q N 0.156 120.000 119.800 0.073 0.000 2.096 338 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 338 Q C 2.333 178.391 176.000 0.095 0.000 0.982 338 Q CA 1.499 57.345 55.803 0.072 0.000 0.850 338 Q CB -0.122 28.650 28.738 0.058 0.000 0.901 338 Q HN 0.355 nan 8.270 nan 0.000 0.422 339 L N 0.700 121.979 121.223 0.094 0.000 2.017 339 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 339 L C 2.180 179.184 176.870 0.223 0.000 1.073 339 L CA 1.008 55.927 54.840 0.132 0.000 0.745 339 L CB -0.605 41.489 42.059 0.058 0.000 0.894 339 L HN 0.334 nan 8.230 nan 0.000 0.432 340 N N 0.032 118.859 118.700 0.213 0.000 2.104 340 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 340 N C 1.200 176.862 175.510 0.254 0.000 1.024 340 N CA 1.526 54.749 53.050 0.289 0.000 0.853 340 N CB -0.203 38.460 38.487 0.292 0.000 1.008 340 N HN 0.357 nan 8.380 nan 0.000 0.424 341 D N 0.430 120.932 120.400 0.170 0.000 2.378 341 D HA -0.042 4.598 4.640 -0.000 0.000 0.222 341 D C 1.192 177.549 176.300 0.094 0.000 0.980 341 D CA 0.647 54.724 54.000 0.128 0.000 0.907 341 D CB -0.002 40.851 40.800 0.088 0.000 0.899 341 D HN 0.350 nan 8.370 nan 0.000 0.527 342 M N -1.286 118.376 119.600 0.103 0.000 2.356 342 M HA 0.208 4.688 4.480 -0.000 0.000 0.262 342 M C 1.020 177.236 176.300 -0.140 0.000 1.097 342 M CA 0.065 55.411 55.300 0.078 0.000 0.991 342 M CB 1.222 33.965 32.600 0.239 0.000 1.450 342 M HN 0.064 nan 8.290 nan 0.000 0.495 343 G N 0.526 109.148 108.800 -0.298 0.000 2.175 343 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 343 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 343 G C -0.101 174.027 174.900 -1.286 0.000 0.982 343 G CA -0.534 44.022 45.100 -0.908 0.000 0.641 343 G HN 0.409 nan 8.290 nan 0.000 0.527 344 F N 1.573 121.233 119.950 -0.483 0.000 2.515 344 F HA 0.538 5.065 4.527 -0.000 0.000 0.353 344 F C 1.337 177.066 175.800 -0.117 0.000 1.213 344 F CA -0.701 57.122 58.000 -0.296 0.000 1.194 344 F CB -0.193 38.727 39.000 -0.134 0.000 1.488 344 F HN 0.102 nan 8.300 nan 0.000 0.619 345 F N -0.881 119.134 119.950 0.109 0.000 2.710 345 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 345 F C 1.296 177.174 175.800 0.130 0.000 1.137 345 F CA -0.364 57.696 58.000 0.100 0.000 1.444 345 F CB 0.139 39.167 39.000 0.047 0.000 1.111 345 F HN 0.200 nan 8.300 nan 0.000 0.580 346 D N 0.840 121.408 120.400 0.281 0.000 2.336 346 D HA -0.060 4.580 4.640 -0.000 0.000 0.249 346 D C 0.763 177.196 176.300 0.221 0.000 1.213 346 D CA -0.128 54.006 54.000 0.225 0.000 0.870 346 D CB 0.442 41.334 40.800 0.154 0.000 1.076 346 D HN 0.098 nan 8.370 nan 0.000 0.483 347 F N 4.210 124.220 119.950 0.100 0.000 2.046 347 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 347 F C 1.638 177.471 175.800 0.055 0.000 1.123 347 F CA 1.543 59.590 58.000 0.079 0.000 1.199 347 F CB 0.033 39.075 39.000 0.070 0.000 0.972 347 F HN 0.336 nan 8.300 nan 0.000 0.474 348 D N 0.176 120.593 120.400 0.029 0.000 2.116 348 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 348 D C 2.480 178.696 176.300 -0.140 0.000 0.998 348 D CA 1.480 55.417 54.000 -0.104 0.000 0.836 348 D CB -0.437 40.392 40.800 0.049 0.000 0.951 348 D HN 0.335 nan 8.370 nan 0.000 0.449 349 R N 0.264 120.731 120.500 -0.055 0.000 2.083 349 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 349 R C 2.042 178.267 176.300 -0.124 0.000 1.137 349 R CA 1.066 57.130 56.100 -0.060 0.000 0.951 349 R CB -0.113 30.189 30.300 0.003 0.000 0.851 349 R HN 0.177 nan 8.270 nan 0.000 0.434 350 N N 0.141 118.762 118.700 -0.131 0.000 2.043 350 N HA -0.145 4.595 4.740 -0.000 0.000 0.193 350 N C 1.909 177.236 175.510 -0.306 0.000 1.037 350 N CA 1.352 54.293 53.050 -0.181 0.000 0.851 350 N CB -0.578 37.852 38.487 -0.094 0.000 1.027 350 N HN 0.011 nan 8.380 nan 0.000 0.422 351 V N 1.787 121.444 119.914 -0.429 0.000 2.255 351 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 351 V C 2.504 178.407 176.094 -0.318 0.000 1.051 351 V CA 1.879 63.913 62.300 -0.442 0.000 1.018 351 V CB -1.218 30.292 31.823 -0.522 0.000 0.641 351 V HN 0.319 nan 8.190 nan 0.000 0.445 352 A N 0.271 122.949 122.820 -0.237 0.000 1.884 352 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 352 A C 2.434 179.916 177.584 -0.171 0.000 1.197 352 A CA 2.853 54.795 52.037 -0.158 0.000 0.637 352 A CB -1.025 17.906 19.000 -0.115 0.000 0.827 352 A HN 0.647 nan 8.150 nan 0.000 0.450 353 A N -0.883 121.820 122.820 -0.195 0.000 1.898 353 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 353 A C 2.203 179.650 177.584 -0.229 0.000 1.181 353 A CA 1.495 53.419 52.037 -0.190 0.000 0.620 353 A CB -0.522 18.359 19.000 -0.199 0.000 0.819 353 A HN 0.480 nan 8.150 nan 0.000 0.442 354 L N -1.252 119.767 121.223 -0.339 0.000 2.109 354 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 354 L C 2.828 179.463 176.870 -0.391 0.000 1.086 354 L CA 0.969 55.532 54.840 -0.461 0.000 0.760 354 L CB -0.370 41.191 42.059 -0.831 0.000 0.910 354 L HN 0.334 nan 8.230 nan 0.000 0.437 355 R N -0.207 120.103 120.500 -0.317 0.000 2.096 355 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 355 R C 2.380 178.643 176.300 -0.062 0.000 1.127 355 R CA 1.315 57.357 56.100 -0.095 0.000 0.968 355 R CB -0.214 30.067 30.300 -0.032 0.000 0.861 355 R HN 0.324 nan 8.270 nan 0.000 0.440 356 R N 0.004 120.448 120.500 -0.094 0.000 2.115 356 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 356 R C 2.148 178.411 176.300 -0.062 0.000 1.100 356 R CA 1.542 57.602 56.100 -0.067 0.000 0.980 356 R CB 0.036 30.292 30.300 -0.074 0.000 0.875 356 R HN 0.194 nan 8.270 nan 0.000 0.445 357 S N -0.893 114.754 115.700 -0.088 0.000 2.575 357 S HA 0.131 4.601 4.470 -0.000 0.000 0.215 357 S C 1.198 175.771 174.600 -0.044 0.000 0.966 357 S CA 0.225 58.382 58.200 -0.072 0.000 0.911 357 S CB 0.767 63.909 63.200 -0.096 0.000 0.780 357 S HN 0.442 nan 8.310 nan 0.000 0.514 358 G N 0.538 109.323 108.800 -0.025 0.000 2.198 358 G HA2 0.067 4.027 3.960 -0.000 0.000 0.260 358 G HA3 0.067 4.027 3.960 -0.000 0.000 0.260 358 G C 1.079 176.021 174.900 0.070 0.000 1.025 358 G CA 0.387 45.505 45.100 0.030 0.000 0.769 358 G HN 1.858 nan 8.290 nan 0.000 0.507 359 G N -1.747 107.076 108.800 0.038 0.000 2.213 359 G HA2 0.023 3.983 3.960 -0.000 0.000 0.236 359 G HA3 0.023 3.983 3.960 -0.000 0.000 0.236 359 G C 0.708 175.616 174.900 0.014 0.000 0.991 359 G CA 1.200 46.359 45.100 0.098 0.000 0.629 359 G HN 2.196 nan 8.290 nan 0.000 0.517 360 S N 0.687 116.375 115.700 -0.021 0.000 2.466 360 S HA 0.404 4.874 4.470 -0.000 0.000 0.286 360 S C 1.929 176.493 174.600 -0.060 0.000 1.221 360 S CA 0.341 58.524 58.200 -0.029 0.000 1.091 360 S CB 0.993 64.175 63.200 -0.031 0.000 0.956 360 S HN 0.806 nan 8.310 nan 0.000 0.501 361 V N 5.832 125.721 119.914 -0.042 0.000 2.255 361 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 361 V C 2.649 178.693 176.094 -0.083 0.000 1.051 361 V CA 2.435 64.697 62.300 -0.064 0.000 1.018 361 V CB -1.174 30.633 31.823 -0.027 0.000 0.641 361 V HN 0.994 nan 8.190 nan 0.000 0.445 362 Q N 0.506 120.273 119.800 -0.055 0.000 2.047 362 Q HA -0.240 4.100 4.340 -0.000 0.000 0.211 362 Q C 2.200 178.154 176.000 -0.076 0.000 1.005 362 Q CA 2.822 58.592 55.803 -0.055 0.000 0.866 362 Q CB -0.825 27.893 28.738 -0.034 0.000 0.938 362 Q HN 0.598 nan 8.270 nan 0.000 0.414 363 G N -0.187 108.569 108.800 -0.073 0.000 2.421 363 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 363 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 363 G C 1.501 176.331 174.900 -0.117 0.000 1.171 363 G CA 1.035 46.086 45.100 -0.082 0.000 0.775 363 G HN 0.574 nan 8.290 nan 0.000 0.543 364 A N 0.409 123.141 122.820 -0.146 0.000 1.933 364 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 364 A C 2.404 179.837 177.584 -0.251 0.000 1.175 364 A CA 1.230 53.150 52.037 -0.195 0.000 0.628 364 A CB -0.447 18.420 19.000 -0.222 0.000 0.814 364 A HN 0.357 nan 8.150 nan 0.000 0.444 365 L N -0.523 120.541 121.223 -0.264 0.000 1.971 365 L HA -0.290 4.050 4.340 -0.000 0.000 0.215 365 L C 2.465 179.183 176.870 -0.253 0.000 1.072 365 L CA 2.492 57.125 54.840 -0.345 0.000 0.758 365 L CB -0.581 41.342 42.059 -0.226 0.000 0.889 365 L HN 0.574 nan 8.230 nan 0.000 0.433 366 D N -0.990 119.317 120.400 -0.154 0.000 2.116 366 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 366 D C 2.191 178.431 176.300 -0.100 0.000 0.998 366 D CA 1.720 55.660 54.000 -0.101 0.000 0.836 366 D CB 0.120 40.876 40.800 -0.074 0.000 0.951 366 D HN 0.140 nan 8.370 nan 0.000 0.449 367 S N -0.760 114.870 115.700 -0.116 0.000 2.365 367 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 367 S C 1.991 176.526 174.600 -0.108 0.000 1.039 367 S CA 0.918 59.056 58.200 -0.104 0.000 1.033 367 S CB -0.362 62.767 63.200 -0.118 0.000 0.887 367 S HN 0.312 nan 8.310 nan 0.000 0.447 368 L N 0.680 121.797 121.223 -0.176 0.000 2.201 368 L HA 0.014 4.354 4.340 -0.000 0.000 0.212 368 L C 1.713 178.561 176.870 -0.038 0.000 1.105 368 L CA 0.735 55.478 54.840 -0.161 0.000 0.775 368 L CB -0.327 41.475 42.059 -0.429 0.000 0.913 368 L HN 0.281 nan 8.230 nan 0.000 0.440 369 L N -0.051 121.142 121.223 -0.050 0.000 2.599 369 L HA 0.013 4.353 4.340 -0.000 0.000 0.230 369 L C 1.135 178.015 176.870 0.016 0.000 1.141 369 L CA 0.367 55.227 54.840 0.033 0.000 0.877 369 L CB -0.202 41.877 42.059 0.033 0.000 1.009 369 L HN 0.463 nan 8.230 nan 0.000 0.447 370 N N -1.233 117.463 118.700 -0.007 0.000 2.075 370 N HA 0.062 4.802 4.740 -0.000 0.000 0.226 370 N C 1.037 176.542 175.510 -0.009 0.000 1.343 370 N CA 0.266 53.313 53.050 -0.005 0.000 0.881 370 N CB 0.563 39.043 38.487 -0.011 0.000 1.100 370 N HN 0.124 nan 8.380 nan 0.000 0.495 371 G N 0.000 108.790 108.800 -0.017 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