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_B DATA FIRST_RESID 324 DATA SEQUENCE GILDPEERYE HQLRQLNDMG FFDFDRNVAA LRRSGGSVQG ALDSLLNG 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 324 G HA2 0.000 nan 3.960 nan 0.000 0.244 324 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 324 G C 0.000 174.891 174.900 -0.016 0.000 0.946 324 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 325 I N 1.899 122.458 120.570 -0.018 0.000 2.872 325 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 325 I C 0.463 176.564 176.117 -0.027 0.000 1.197 325 I CA 0.396 61.681 61.300 -0.025 0.000 1.390 325 I CB 0.394 38.380 38.000 -0.022 0.000 1.400 325 I HN 0.087 nan 8.210 nan 0.000 0.544 326 L N 5.421 126.621 121.223 -0.039 0.000 2.741 326 L HA 0.699 5.039 4.340 -0.000 0.000 0.217 326 L C -0.628 176.218 176.870 -0.040 0.000 1.579 326 L CA 0.459 55.269 54.840 -0.050 0.000 2.792 326 L CB 0.229 42.238 42.059 -0.083 0.000 2.589 326 L HN 0.848 nan 8.230 nan 0.000 0.856 327 D N -1.858 118.509 120.400 -0.055 0.000 2.194 327 D HA 0.104 4.744 4.640 -0.000 0.000 0.136 327 D C -2.426 173.864 176.300 -0.018 0.000 0.961 327 D CA -0.427 53.563 54.000 -0.017 0.000 1.080 327 D CB 0.941 41.737 40.800 -0.008 0.000 3.935 327 D HN 0.030 nan 8.370 nan 0.000 0.561 328 P HA -0.110 nan 4.420 nan 0.000 0.215 328 P C 0.937 178.331 177.300 0.157 0.000 1.153 328 P CA 1.337 64.487 63.100 0.083 0.000 0.853 328 P CB 0.455 32.290 31.700 0.224 0.000 0.788 329 E N -0.468 119.878 120.200 0.243 0.000 2.118 329 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 329 E C 1.996 178.642 176.600 0.078 0.000 0.992 329 E CA 1.228 57.757 56.400 0.215 0.000 0.804 329 E CB -0.557 29.207 29.700 0.107 0.000 0.741 329 E HN 0.253 nan 8.360 nan 0.000 0.458 330 E N -0.028 120.177 120.200 0.010 0.000 2.076 330 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 330 E C 1.893 178.437 176.600 -0.095 0.000 0.979 330 E CA 0.677 57.050 56.400 -0.045 0.000 0.807 330 E CB -0.014 29.657 29.700 -0.048 0.000 0.761 330 E HN 0.072 nan 8.360 nan 0.000 0.454 331 R N -0.574 119.827 120.500 -0.165 0.000 2.066 331 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 331 R C 0.791 176.899 176.300 -0.320 0.000 1.131 331 R CA 1.150 57.055 56.100 -0.325 0.000 0.955 331 R CB -0.108 29.849 30.300 -0.573 0.000 0.851 331 R HN 0.290 nan 8.270 nan 0.000 0.432 332 Y N 0.562 120.873 120.300 0.017 0.000 2.683 332 Y HA 0.149 4.699 4.550 -0.000 0.000 0.297 332 Y C 1.673 177.591 175.900 0.030 0.000 1.147 332 Y CA -0.496 57.617 58.100 0.022 0.000 1.274 332 Y CB 0.293 38.762 38.460 0.015 0.000 1.143 332 Y HN 0.245 nan 8.280 nan 0.000 0.527 333 E N 0.684 120.926 120.200 0.071 0.000 2.035 333 E HA -0.299 4.051 4.350 -0.000 0.000 0.204 333 E C 1.152 177.784 176.600 0.053 0.000 1.025 333 E CA 2.091 58.493 56.400 0.003 0.000 0.835 333 E CB -0.139 29.460 29.700 -0.169 0.000 0.764 333 E HN 0.714 nan 8.360 nan 0.000 0.457 334 H N -0.647 118.480 119.070 0.095 0.000 2.387 334 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 334 H C 2.413 177.790 175.328 0.083 0.000 1.099 334 H CA 1.593 57.688 56.048 0.078 0.000 1.315 334 H CB 0.143 29.941 29.762 0.060 0.000 1.380 334 H HN 0.216 nan 8.280 nan 0.000 0.513 335 Q N 0.407 120.334 119.800 0.211 0.000 2.062 335 Q HA -0.030 4.309 4.340 -0.000 0.000 0.196 335 Q C 2.378 178.445 176.000 0.112 0.000 0.967 335 Q CA 0.747 56.629 55.803 0.132 0.000 0.832 335 Q CB -0.147 28.647 28.738 0.094 0.000 0.899 335 Q HN 0.395 nan 8.270 nan 0.000 0.442 336 L N 0.391 121.700 121.223 0.145 0.000 2.089 336 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 336 L C 2.645 179.612 176.870 0.161 0.000 1.079 336 L CA 1.300 56.235 54.840 0.159 0.000 0.758 336 L CB -0.378 41.814 42.059 0.222 0.000 0.891 336 L HN 0.234 nan 8.230 nan 0.000 0.433 337 R N -0.080 120.514 120.500 0.156 0.000 2.066 337 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 337 R C 2.273 178.656 176.300 0.138 0.000 1.131 337 R CA 1.693 57.883 56.100 0.150 0.000 0.955 337 R CB -0.221 30.172 30.300 0.155 0.000 0.851 337 R HN 0.511 nan 8.270 nan 0.000 0.432 338 Q N 0.215 120.088 119.800 0.120 0.000 2.084 338 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 338 Q C 2.341 178.405 176.000 0.107 0.000 0.978 338 Q CA 1.466 57.327 55.803 0.096 0.000 0.844 338 Q CB -0.141 28.637 28.738 0.067 0.000 0.898 338 Q HN 0.331 nan 8.270 nan 0.000 0.426 339 L N 0.788 122.072 121.223 0.101 0.000 2.012 339 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 339 L C 2.178 179.177 176.870 0.214 0.000 1.073 339 L CA 1.097 56.015 54.840 0.131 0.000 0.748 339 L CB -0.600 41.497 42.059 0.062 0.000 0.891 339 L HN 0.347 nan 8.230 nan 0.000 0.431 340 N N -0.016 118.810 118.700 0.209 0.000 2.166 340 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 340 N C 1.329 176.983 175.510 0.239 0.000 1.019 340 N CA 1.628 54.844 53.050 0.276 0.000 0.856 340 N CB -0.187 38.485 38.487 0.309 0.000 0.993 340 N HN 0.356 nan 8.380 nan 0.000 0.426 341 D N 0.517 121.022 120.400 0.176 0.000 2.218 341 D HA -0.058 4.582 4.640 -0.000 0.000 0.204 341 D C 1.377 177.736 176.300 0.098 0.000 0.976 341 D CA 0.925 55.007 54.000 0.137 0.000 0.853 341 D CB 0.002 40.866 40.800 0.107 0.000 0.939 341 D HN 0.250 nan 8.370 nan 0.000 0.481 342 M N -1.267 118.395 119.600 0.103 0.000 2.431 342 M HA 0.218 4.698 4.480 -0.000 0.000 0.237 342 M C 0.997 177.208 176.300 -0.148 0.000 1.130 342 M CA 0.216 55.562 55.300 0.076 0.000 1.002 342 M CB 0.956 33.702 32.600 0.242 0.000 1.524 342 M HN 0.152 nan 8.290 nan 0.000 0.482 343 G N 0.306 108.916 108.800 -0.318 0.000 2.176 343 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 343 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 343 G C -0.098 174.018 174.900 -1.307 0.000 0.986 343 G CA -0.606 43.941 45.100 -0.922 0.000 0.643 343 G HN 0.410 nan 8.290 nan 0.000 0.522 344 F N 1.605 121.247 119.950 -0.514 0.000 2.567 344 F HA 0.530 5.057 4.527 -0.000 0.000 0.352 344 F C 1.344 177.050 175.800 -0.157 0.000 1.229 344 F CA -0.736 57.073 58.000 -0.318 0.000 1.228 344 F CB -0.244 38.669 39.000 -0.145 0.000 1.568 344 F HN 0.108 nan 8.300 nan 0.000 0.634 345 F N -0.892 119.125 119.950 0.110 0.000 2.780 345 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 345 F C 1.271 177.152 175.800 0.134 0.000 1.146 345 F CA -0.283 57.779 58.000 0.103 0.000 1.428 345 F CB 0.105 39.134 39.000 0.049 0.000 1.115 345 F HN 0.187 nan 8.300 nan 0.000 0.583 346 D N 0.679 121.245 120.400 0.275 0.000 2.365 346 D HA -0.041 4.599 4.640 -0.000 0.000 0.237 346 D C 0.724 177.158 176.300 0.224 0.000 1.190 346 D CA -0.214 53.921 54.000 0.226 0.000 0.867 346 D CB 0.456 41.349 40.800 0.156 0.000 1.050 346 D HN 0.099 nan 8.370 nan 0.000 0.491 347 F N 4.161 124.171 119.950 0.100 0.000 2.051 347 F HA -0.182 4.345 4.527 -0.000 0.000 0.296 347 F C 1.623 177.458 175.800 0.058 0.000 1.122 347 F CA 1.482 59.531 58.000 0.081 0.000 1.201 347 F CB 0.034 39.077 39.000 0.072 0.000 0.978 347 F HN 0.320 nan 8.300 nan 0.000 0.472 348 D N 0.249 120.675 120.400 0.044 0.000 2.116 348 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 348 D C 2.477 178.704 176.300 -0.121 0.000 0.998 348 D CA 1.442 55.389 54.000 -0.089 0.000 0.836 348 D CB -0.427 40.407 40.800 0.057 0.000 0.951 348 D HN 0.330 nan 8.370 nan 0.000 0.449 349 R N 0.253 120.728 120.500 -0.042 0.000 2.083 349 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 349 R C 2.032 178.265 176.300 -0.111 0.000 1.137 349 R CA 1.192 57.262 56.100 -0.049 0.000 0.951 349 R CB -0.138 30.169 30.300 0.011 0.000 0.851 349 R HN 0.183 nan 8.270 nan 0.000 0.434 350 N N 0.072 118.702 118.700 -0.116 0.000 2.084 350 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 350 N C 1.880 177.222 175.510 -0.280 0.000 1.030 350 N CA 1.222 54.173 53.050 -0.164 0.000 0.849 350 N CB -0.487 37.950 38.487 -0.083 0.000 1.012 350 N HN 0.021 nan 8.380 nan 0.000 0.423 351 V N 1.669 121.349 119.914 -0.389 0.000 2.343 351 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 351 V C 2.458 178.375 176.094 -0.296 0.000 1.051 351 V CA 1.756 63.813 62.300 -0.406 0.000 1.036 351 V CB -1.087 30.433 31.823 -0.506 0.000 0.654 351 V HN 0.301 nan 8.190 nan 0.000 0.451 352 A N 0.261 122.947 122.820 -0.223 0.000 1.873 352 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 352 A C 2.454 179.942 177.584 -0.160 0.000 1.193 352 A CA 2.554 54.501 52.037 -0.149 0.000 0.629 352 A CB -0.990 17.945 19.000 -0.107 0.000 0.826 352 A HN 0.602 nan 8.150 nan 0.000 0.447 353 A N -0.687 122.025 122.820 -0.180 0.000 1.902 353 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 353 A C 2.200 179.648 177.584 -0.227 0.000 1.181 353 A CA 1.581 53.508 52.037 -0.183 0.000 0.623 353 A CB -0.573 18.312 19.000 -0.192 0.000 0.818 353 A HN 0.482 nan 8.150 nan 0.000 0.443 354 L N -1.369 119.653 121.223 -0.335 0.000 2.156 354 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 354 L C 2.834 179.455 176.870 -0.414 0.000 1.095 354 L CA 0.920 55.479 54.840 -0.469 0.000 0.770 354 L CB -0.346 41.215 42.059 -0.828 0.000 0.914 354 L HN 0.345 nan 8.230 nan 0.000 0.439 355 R N -0.246 120.066 120.500 -0.312 0.000 2.092 355 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 355 R C 2.362 178.622 176.300 -0.066 0.000 1.119 355 R CA 1.163 57.203 56.100 -0.099 0.000 0.970 355 R CB -0.154 30.129 30.300 -0.028 0.000 0.864 355 R HN 0.313 nan 8.270 nan 0.000 0.440 356 R N 0.029 120.472 120.500 -0.095 0.000 2.148 356 R HA -0.035 4.305 4.340 -0.000 0.000 0.223 356 R C 2.012 178.272 176.300 -0.067 0.000 1.088 356 R CA 1.524 57.583 56.100 -0.069 0.000 0.985 356 R CB 0.074 30.329 30.300 -0.075 0.000 0.880 356 R HN 0.179 nan 8.270 nan 0.000 0.451 357 S N -0.924 114.719 115.700 -0.094 0.000 2.577 357 S HA 0.147 4.617 4.470 -0.000 0.000 0.219 357 S C 1.178 175.746 174.600 -0.052 0.000 0.962 357 S CA 0.161 58.315 58.200 -0.077 0.000 0.921 357 S CB 0.809 63.947 63.200 -0.103 0.000 0.789 357 S HN 0.427 nan 8.310 nan 0.000 0.497 358 G N 0.675 109.454 108.800 -0.034 0.000 2.225 358 G HA2 0.039 3.999 3.960 -0.000 0.000 0.267 358 G HA3 0.039 3.999 3.960 -0.000 0.000 0.267 358 G C 1.075 176.006 174.900 0.051 0.000 1.024 358 G CA 0.392 45.504 45.100 0.019 0.000 0.784 358 G HN 1.877 nan 8.290 nan 0.000 0.507 359 G N -1.858 106.937 108.800 -0.008 0.000 2.213 359 G HA2 0.017 3.977 3.960 -0.000 0.000 0.236 359 G HA3 0.017 3.977 3.960 -0.000 0.000 0.236 359 G C 0.651 175.544 174.900 -0.011 0.000 0.991 359 G CA 1.142 46.267 45.100 0.041 0.000 0.629 359 G HN 2.138 nan 8.290 nan 0.000 0.517 360 S N 0.577 116.256 115.700 -0.036 0.000 2.466 360 S HA 0.407 4.877 4.470 -0.000 0.000 0.286 360 S C 1.910 176.469 174.600 -0.070 0.000 1.221 360 S CA 0.311 58.488 58.200 -0.039 0.000 1.091 360 S CB 0.999 64.176 63.200 -0.038 0.000 0.956 360 S HN 0.756 nan 8.310 nan 0.000 0.501 361 V N 5.903 125.786 119.914 -0.051 0.000 2.261 361 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 361 V C 2.650 178.690 176.094 -0.090 0.000 1.047 361 V CA 2.406 64.663 62.300 -0.072 0.000 1.015 361 V CB -1.105 30.696 31.823 -0.037 0.000 0.642 361 V HN 0.997 nan 8.190 nan 0.000 0.446 362 Q N 0.433 120.195 119.800 -0.063 0.000 2.118 362 Q HA -0.240 4.099 4.340 -0.000 0.000 0.211 362 Q C 2.148 178.099 176.000 -0.081 0.000 0.998 362 Q CA 2.745 58.511 55.803 -0.062 0.000 0.872 362 Q CB -0.716 27.998 28.738 -0.041 0.000 0.925 362 Q HN 0.618 nan 8.270 nan 0.000 0.414 363 G N -0.252 108.500 108.800 -0.080 0.000 2.404 363 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 363 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 363 G C 1.493 176.321 174.900 -0.121 0.000 1.174 363 G CA 0.827 45.875 45.100 -0.087 0.000 0.780 363 G HN 0.548 nan 8.290 nan 0.000 0.537 364 A N 0.529 123.260 122.820 -0.149 0.000 1.933 364 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 364 A C 2.391 179.824 177.584 -0.251 0.000 1.175 364 A CA 1.225 53.145 52.037 -0.194 0.000 0.628 364 A CB -0.488 18.379 19.000 -0.221 0.000 0.814 364 A HN 0.348 nan 8.150 nan 0.000 0.444 365 L N -0.515 120.547 121.223 -0.268 0.000 1.997 365 L HA -0.303 4.037 4.340 -0.000 0.000 0.216 365 L C 2.462 179.178 176.870 -0.257 0.000 1.074 365 L CA 2.529 57.160 54.840 -0.348 0.000 0.763 365 L CB -0.559 41.358 42.059 -0.236 0.000 0.890 365 L HN 0.580 nan 8.230 nan 0.000 0.434 366 D N -1.102 119.203 120.400 -0.159 0.000 2.104 366 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 366 D C 2.192 178.429 176.300 -0.105 0.000 0.994 366 D CA 1.574 55.510 54.000 -0.106 0.000 0.830 366 D CB 0.145 40.899 40.800 -0.077 0.000 0.959 366 D HN 0.139 nan 8.370 nan 0.000 0.452 367 S N -0.715 114.914 115.700 -0.119 0.000 2.374 367 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 367 S C 1.988 176.523 174.600 -0.109 0.000 1.037 367 S CA 0.841 58.978 58.200 -0.105 0.000 1.024 367 S CB -0.323 62.807 63.200 -0.117 0.000 0.861 367 S HN 0.309 nan 8.310 nan 0.000 0.456 368 L N 0.713 121.831 121.223 -0.176 0.000 2.141 368 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 368 L C 1.753 178.595 176.870 -0.047 0.000 1.094 368 L CA 0.795 55.537 54.840 -0.164 0.000 0.763 368 L CB -0.364 41.443 42.059 -0.420 0.000 0.908 368 L HN 0.278 nan 8.230 nan 0.000 0.437 369 L N 0.082 121.270 121.223 -0.059 0.000 2.610 369 L HA -0.020 4.320 4.340 -0.000 0.000 0.232 369 L C 0.997 177.875 176.870 0.013 0.000 1.149 369 L CA 0.414 55.270 54.840 0.027 0.000 0.872 369 L CB -0.274 41.800 42.059 0.026 0.000 0.992 369 L HN 0.456 nan 8.230 nan 0.000 0.447 370 N N -0.675 118.019 118.700 -0.010 0.000 2.118 370 N HA 0.182 4.922 4.740 -0.000 0.000 0.226 370 N C 0.761 176.266 175.510 -0.008 0.000 1.305 370 N CA 0.627 53.673 53.050 -0.006 0.000 0.890 370 N CB 1.418 39.898 38.487 -0.013 0.000 1.118 370 N HN 0.187 nan 8.380 nan 0.000 0.511 371 G N 0.000 108.794 108.800 -0.011 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 45.094 45.100 -0.010 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925