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_E 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 0.000 176.855 176.870 -0.025 0.000 1.165 326 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 326 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 327 D N -0.184 120.195 120.400 -0.035 0.000 2.266 327 D HA 0.149 4.790 4.640 0.001 0.000 0.174 327 D C -2.471 173.836 176.300 0.012 0.000 1.096 327 D CA -0.478 53.525 54.000 0.006 0.000 0.853 327 D CB 1.757 42.565 40.800 0.013 0.000 3.128 327 D HN -0.121 nan 8.370 nan 0.000 0.484 328 P HA -0.106 nan 4.420 nan 0.000 0.215 328 P C 0.872 178.289 177.300 0.195 0.000 1.153 328 P CA 1.318 64.497 63.100 0.132 0.000 0.853 328 P CB 0.469 32.328 31.700 0.264 0.000 0.788 329 E N -0.547 119.809 120.200 0.261 0.000 2.110 329 E HA -0.195 4.156 4.350 0.001 0.000 0.193 329 E C 1.981 178.652 176.600 0.119 0.000 0.988 329 E CA 1.158 57.698 56.400 0.234 0.000 0.804 329 E CB -0.526 29.247 29.700 0.121 0.000 0.745 329 E HN 0.254 nan 8.360 nan 0.000 0.458 330 E N 0.018 120.252 120.200 0.056 0.000 2.076 330 E HA -0.027 4.323 4.350 0.001 0.000 0.190 330 E C 1.892 178.479 176.600 -0.021 0.000 0.979 330 E CA 0.663 57.075 56.400 0.020 0.000 0.807 330 E CB -0.009 29.694 29.700 0.004 0.000 0.761 330 E HN 0.059 nan 8.360 nan 0.000 0.454 331 R N -0.549 119.882 120.500 -0.115 0.000 2.066 331 R HA -0.083 4.258 4.340 0.001 0.000 0.232 331 R C 0.801 176.910 176.300 -0.319 0.000 1.131 331 R CA 1.173 57.102 56.100 -0.286 0.000 0.955 331 R CB -0.106 29.867 30.300 -0.545 0.000 0.851 331 R HN 0.295 nan 8.270 nan 0.000 0.432 332 Y N 0.448 120.745 120.300 -0.005 0.000 2.683 332 Y HA 0.144 4.695 4.550 0.001 0.000 0.297 332 Y C 1.720 177.569 175.900 -0.085 0.000 1.147 332 Y CA -0.455 57.593 58.100 -0.087 0.000 1.274 332 Y CB 0.304 38.713 38.460 -0.085 0.000 1.143 332 Y HN 0.234 nan 8.280 nan 0.000 0.527 333 E N 1.123 121.376 120.200 0.088 0.000 2.033 333 E HA -0.296 4.055 4.350 0.001 0.000 0.199 333 E C 2.077 178.735 176.600 0.097 0.000 1.011 333 E CA 1.985 58.450 56.400 0.109 0.000 0.815 333 E CB -0.216 29.552 29.700 0.113 0.000 0.755 333 E HN 0.744 nan 8.360 nan 0.000 0.451 334 H N -0.200 118.926 119.070 0.093 0.000 2.387 334 H HA -0.123 4.434 4.556 0.002 0.000 0.299 334 H C 1.794 177.173 175.328 0.085 0.000 1.099 334 H CA 1.575 57.670 56.048 0.078 0.000 1.315 334 H CB -0.227 29.570 29.762 0.059 0.000 1.380 334 H HN 0.210 nan 8.280 nan 0.000 0.513 335 Q N 0.959 120.560 119.800 -0.333 0.000 2.049 335 Q HA 0.097 4.437 4.340 0.001 0.000 0.198 335 Q C 2.964 178.942 176.000 -0.038 0.000 0.971 335 Q CA 1.067 56.765 55.803 -0.175 0.000 0.833 335 Q CB -0.180 28.422 28.738 -0.227 0.000 0.896 335 Q HN 0.353 nan 8.270 nan 0.000 0.434 336 L N 0.358 121.590 121.223 0.015 0.000 2.051 336 L HA -0.272 4.069 4.340 0.001 0.000 0.214 336 L C 2.656 179.592 176.870 0.109 0.000 1.076 336 L CA 1.362 56.254 54.840 0.087 0.000 0.758 336 L CB -0.389 41.771 42.059 0.170 0.000 0.890 336 L HN 0.242 nan 8.230 nan 0.000 0.433 337 R N -0.123 120.438 120.500 0.103 0.000 2.070 337 R HA -0.195 4.145 4.340 0.001 0.000 0.233 337 R C 2.292 178.659 176.300 0.111 0.000 1.137 337 R CA 1.863 58.031 56.100 0.113 0.000 0.945 337 R CB -0.268 30.098 30.300 0.110 0.000 0.845 337 R HN 0.504 nan 8.270 nan 0.000 0.430 338 Q N 0.205 120.060 119.800 0.092 0.000 2.061 338 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 338 Q C 2.354 178.411 176.000 0.096 0.000 0.984 338 Q CA 1.702 57.555 55.803 0.084 0.000 0.846 338 Q CB -0.181 28.596 28.738 0.065 0.000 0.902 338 Q HN 0.360 nan 8.270 nan 0.000 0.421 339 L N 0.734 122.006 121.223 0.082 0.000 2.012 339 L HA -0.243 4.098 4.340 0.001 0.000 0.210 339 L C 2.196 179.193 176.870 0.211 0.000 1.073 339 L CA 1.082 55.995 54.840 0.122 0.000 0.748 339 L CB -0.650 41.433 42.059 0.039 0.000 0.891 339 L HN 0.339 nan 8.230 nan 0.000 0.431 340 N N -0.108 118.713 118.700 0.201 0.000 2.104 340 N HA -0.211 4.530 4.740 0.001 0.000 0.190 340 N C 1.355 177.013 175.510 0.247 0.000 1.024 340 N CA 1.559 54.773 53.050 0.275 0.000 0.853 340 N CB -0.199 38.466 38.487 0.296 0.000 1.008 340 N HN 0.435 nan 8.380 nan 0.000 0.424 341 D N 0.602 121.107 120.400 0.175 0.000 2.264 341 D HA -0.056 4.585 4.640 0.001 0.000 0.208 341 D C 1.381 177.736 176.300 0.093 0.000 0.966 341 D CA 0.656 54.740 54.000 0.140 0.000 0.864 341 D CB 0.069 40.932 40.800 0.106 0.000 0.933 341 D HN 0.327 nan 8.370 nan 0.000 0.499 342 M N -0.651 119.006 119.600 0.095 0.000 2.563 342 M HA 0.098 4.579 4.480 0.001 0.000 0.231 342 M C 1.102 177.303 176.300 -0.166 0.000 1.136 342 M CA 0.267 55.607 55.300 0.067 0.000 1.026 342 M CB 0.825 33.566 32.600 0.235 0.000 1.597 342 M HN 0.067 nan 8.290 nan 0.000 0.495 343 G N 0.313 108.922 108.800 -0.318 0.000 2.175 343 G HA2 -0.255 3.706 3.960 0.001 0.000 0.244 343 G HA3 -0.255 3.706 3.960 0.001 0.000 0.244 343 G C -0.084 174.005 174.900 -1.352 0.000 0.982 343 G CA -0.568 43.976 45.100 -0.926 0.000 0.641 343 G HN 0.426 nan 8.290 nan 0.000 0.527 344 F N 1.537 121.169 119.950 -0.530 0.000 2.567 344 F HA 0.525 5.052 4.527 0.001 0.000 0.352 344 F C 1.378 177.084 175.800 -0.156 0.000 1.229 344 F CA -0.674 57.132 58.000 -0.324 0.000 1.228 344 F CB -0.264 38.644 39.000 -0.153 0.000 1.568 344 F HN 0.114 nan 8.300 nan 0.000 0.634 345 F N -0.940 119.068 119.950 0.097 0.000 2.710 345 F HA -0.041 4.487 4.527 0.001 0.000 0.298 345 F C 1.324 177.198 175.800 0.124 0.000 1.137 345 F CA -0.302 57.754 58.000 0.093 0.000 1.444 345 F CB 0.119 39.143 39.000 0.041 0.000 1.111 345 F HN 0.177 nan 8.300 nan 0.000 0.580 346 D N 0.748 121.308 120.400 0.266 0.000 2.336 346 D HA -0.054 4.586 4.640 0.001 0.000 0.249 346 D C 0.758 177.184 176.300 0.209 0.000 1.213 346 D CA -0.149 53.980 54.000 0.215 0.000 0.870 346 D CB 0.451 41.338 40.800 0.145 0.000 1.076 346 D HN 0.106 nan 8.370 nan 0.000 0.483 347 F N 4.122 124.126 119.950 0.090 0.000 2.075 347 F HA -0.196 4.331 4.527 0.001 0.000 0.297 347 F C 1.629 177.455 175.800 0.042 0.000 1.113 347 F CA 1.499 59.539 58.000 0.067 0.000 1.218 347 F CB 0.130 39.166 39.000 0.062 0.000 0.984 347 F HN 0.333 nan 8.300 nan 0.000 0.472 348 D N 0.168 120.579 120.400 0.018 0.000 2.104 348 D HA -0.188 4.453 4.640 0.001 0.000 0.194 348 D C 2.466 178.680 176.300 -0.144 0.000 0.994 348 D CA 1.344 55.277 54.000 -0.111 0.000 0.830 348 D CB -0.421 40.402 40.800 0.038 0.000 0.959 348 D HN 0.335 nan 8.370 nan 0.000 0.452 349 R N 0.336 120.799 120.500 -0.062 0.000 2.083 349 R HA -0.113 4.228 4.340 0.001 0.000 0.237 349 R C 2.039 178.256 176.300 -0.139 0.000 1.137 349 R CA 1.147 57.205 56.100 -0.069 0.000 0.951 349 R CB -0.150 30.148 30.300 -0.004 0.000 0.851 349 R HN 0.180 nan 8.270 nan 0.000 0.434 350 N N 0.121 118.732 118.700 -0.149 0.000 2.069 350 N HA -0.139 4.601 4.740 0.001 0.000 0.191 350 N C 1.885 177.197 175.510 -0.329 0.000 1.031 350 N CA 1.302 54.229 53.050 -0.204 0.000 0.852 350 N CB -0.491 37.925 38.487 -0.120 0.000 1.018 350 N HN 0.030 nan 8.380 nan 0.000 0.423 351 V N 1.590 121.239 119.914 -0.442 0.000 2.343 351 V HA -0.167 3.954 4.120 0.001 0.000 0.247 351 V C 2.456 178.350 176.094 -0.335 0.000 1.051 351 V CA 1.667 63.693 62.300 -0.457 0.000 1.036 351 V CB -1.071 30.436 31.823 -0.525 0.000 0.654 351 V HN 0.293 nan 8.190 nan 0.000 0.451 352 A N 0.311 122.980 122.820 -0.251 0.000 1.883 352 A HA -0.182 4.139 4.320 0.001 0.000 0.217 352 A C 2.441 179.915 177.584 -0.184 0.000 1.186 352 A CA 2.381 54.316 52.037 -0.171 0.000 0.624 352 A CB -0.886 18.040 19.000 -0.124 0.000 0.822 352 A HN 0.585 nan 8.150 nan 0.000 0.444 353 A N -0.690 122.004 122.820 -0.210 0.000 1.930 353 A HA 0.016 4.337 4.320 0.001 0.000 0.217 353 A C 2.186 179.618 177.584 -0.252 0.000 1.175 353 A CA 1.466 53.378 52.037 -0.208 0.000 0.627 353 A CB -0.524 18.344 19.000 -0.219 0.000 0.815 353 A HN 0.469 nan 8.150 nan 0.000 0.443 354 L N -1.267 119.735 121.223 -0.367 0.000 2.109 354 L HA -0.110 4.230 4.340 0.001 0.000 0.207 354 L C 2.838 179.448 176.870 -0.433 0.000 1.086 354 L CA 0.984 55.522 54.840 -0.503 0.000 0.760 354 L CB -0.368 41.153 42.059 -0.896 0.000 0.910 354 L HN 0.336 nan 8.230 nan 0.000 0.437 355 R N -0.226 120.067 120.500 -0.344 0.000 2.096 355 R HA -0.144 4.197 4.340 0.001 0.000 0.235 355 R C 2.401 178.657 176.300 -0.073 0.000 1.127 355 R CA 1.282 57.314 56.100 -0.112 0.000 0.968 355 R CB -0.213 30.060 30.300 -0.045 0.000 0.861 355 R HN 0.326 nan 8.270 nan 0.000 0.440 356 R N 0.092 120.529 120.500 -0.104 0.000 2.092 356 R HA -0.055 4.285 4.340 0.001 0.000 0.231 356 R C 2.189 178.445 176.300 -0.073 0.000 1.119 356 R CA 1.652 57.706 56.100 -0.077 0.000 0.970 356 R CB -0.053 30.196 30.300 -0.086 0.000 0.864 356 R HN 0.207 nan 8.270 nan 0.000 0.440 357 S N -0.859 114.780 115.700 -0.101 0.000 2.575 357 S HA 0.127 4.598 4.470 0.001 0.000 0.215 357 S C 1.227 175.796 174.600 -0.052 0.000 0.966 357 S CA 0.254 58.404 58.200 -0.082 0.000 0.911 357 S CB 0.736 63.870 63.200 -0.109 0.000 0.780 357 S HN 0.473 nan 8.310 nan 0.000 0.514 358 G N 0.472 109.251 108.800 -0.034 0.000 2.179 358 G HA2 0.053 4.014 3.960 0.001 0.000 0.257 358 G HA3 0.053 4.014 3.960 0.001 0.000 0.257 358 G C 1.086 176.024 174.900 0.063 0.000 1.010 358 G CA 0.401 45.515 45.100 0.023 0.000 0.736 358 G HN 1.857 nan 8.290 nan 0.000 0.513 359 G N -1.695 107.113 108.800 0.013 0.000 2.234 359 G HA2 0.029 3.990 3.960 0.001 0.000 0.235 359 G HA3 0.029 3.990 3.960 0.001 0.000 0.235 359 G C 0.713 175.603 174.900 -0.016 0.000 0.997 359 G CA 1.224 46.357 45.100 0.055 0.000 0.623 359 G HN 2.196 nan 8.290 nan 0.000 0.514 360 S N 0.567 116.249 115.700 -0.029 0.000 2.481 360 S HA 0.394 4.865 4.470 0.001 0.000 0.282 360 S C 1.891 176.445 174.600 -0.076 0.000 1.243 360 S CA 0.345 58.526 58.200 -0.031 0.000 1.078 360 S CB 1.109 64.293 63.200 -0.027 0.000 0.916 360 S HN 0.814 nan 8.310 nan 0.000 0.495 361 V N 5.807 125.687 119.914 -0.057 0.000 2.307 361 V HA -0.185 3.935 4.120 0.001 0.000 0.245 361 V C 2.644 178.682 176.094 -0.093 0.000 1.045 361 V CA 2.291 64.540 62.300 -0.085 0.000 1.024 361 V CB -1.153 30.645 31.823 -0.040 0.000 0.651 361 V HN 0.994 nan 8.190 nan 0.000 0.449 362 Q N 0.592 120.358 119.800 -0.057 0.000 2.096 362 Q HA -0.232 4.109 4.340 0.001 0.000 0.208 362 Q C 2.174 178.126 176.000 -0.078 0.000 0.993 362 Q CA 2.721 58.491 55.803 -0.055 0.000 0.862 362 Q CB -0.720 28.000 28.738 -0.030 0.000 0.915 362 Q HN 0.611 nan 8.270 nan 0.000 0.416 363 G N -0.232 108.521 108.800 -0.079 0.000 2.404 363 G HA2 -0.199 3.762 3.960 0.001 0.000 0.215 363 G HA3 -0.199 3.762 3.960 0.001 0.000 0.215 363 G C 1.492 176.314 174.900 -0.129 0.000 1.174 363 G CA 0.853 45.900 45.100 -0.089 0.000 0.780 363 G HN 0.548 nan 8.290 nan 0.000 0.537 364 A N 0.444 123.167 122.820 -0.162 0.000 1.933 364 A HA 0.079 4.400 4.320 0.001 0.000 0.218 364 A C 2.389 179.808 177.584 -0.275 0.000 1.175 364 A CA 1.198 53.105 52.037 -0.217 0.000 0.628 364 A CB -0.438 18.412 19.000 -0.250 0.000 0.814 364 A HN 0.356 nan 8.150 nan 0.000 0.444 365 L N -0.563 120.493 121.223 -0.279 0.000 1.971 365 L HA -0.287 4.054 4.340 0.001 0.000 0.215 365 L C 2.461 179.177 176.870 -0.258 0.000 1.072 365 L CA 2.517 57.148 54.840 -0.348 0.000 0.758 365 L CB -0.594 41.333 42.059 -0.220 0.000 0.889 365 L HN 0.573 nan 8.230 nan 0.000 0.433 366 D N -0.978 119.327 120.400 -0.159 0.000 2.106 366 D HA -0.205 4.436 4.640 0.001 0.000 0.191 366 D C 2.188 178.423 176.300 -0.108 0.000 0.997 366 D CA 1.738 55.674 54.000 -0.107 0.000 0.834 366 D CB 0.118 40.870 40.800 -0.078 0.000 0.956 366 D HN 0.142 nan 8.370 nan 0.000 0.448 367 S N -0.712 114.914 115.700 -0.124 0.000 2.372 367 S HA -0.172 4.299 4.470 0.001 0.000 0.227 367 S C 1.995 176.522 174.600 -0.122 0.000 1.044 367 S CA 0.981 59.112 58.200 -0.114 0.000 1.050 367 S CB -0.391 62.732 63.200 -0.129 0.000 0.901 367 S HN 0.314 nan 8.310 nan 0.000 0.447 368 L N 0.616 121.721 121.223 -0.197 0.000 2.201 368 L HA 0.011 4.352 4.340 0.001 0.000 0.212 368 L C 1.689 178.526 176.870 -0.056 0.000 1.105 368 L CA 0.740 55.465 54.840 -0.191 0.000 0.775 368 L CB -0.334 41.432 42.059 -0.488 0.000 0.913 368 L HN 0.280 nan 8.230 nan 0.000 0.440 369 L N -0.110 121.076 121.223 -0.062 0.000 2.591 369 L HA 0.027 4.368 4.340 0.001 0.000 0.228 369 L C 1.363 178.239 176.870 0.009 0.000 1.133 369 L CA 0.216 55.071 54.840 0.025 0.000 0.880 369 L CB -0.244 41.831 42.059 0.027 0.000 1.033 369 L HN 0.438 nan 8.230 nan 0.000 0.450 370 N N -1.085 117.606 118.700 -0.014 0.000 2.380 370 N HA 0.131 4.872 4.740 0.001 0.000 0.227 370 N C 0.818 176.321 175.510 -0.012 0.000 1.139 370 N CA 0.452 53.496 53.050 -0.011 0.000 0.843 370 N CB 0.989 39.466 38.487 -0.016 0.000 1.327 370 N HN 0.154 nan 8.380 nan 0.000 0.470 371 G N 0.000 108.787 108.800 -0.022 0.000 5.446 371 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 371 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 371 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925