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_J 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 0.000 176.854 176.870 -0.027 0.000 1.165 326 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 326 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 327 D N -0.645 119.729 120.400 -0.042 0.000 2.334 327 D HA 0.212 4.852 4.640 -0.000 0.000 0.182 327 D C -2.404 173.896 176.300 -0.000 0.000 1.157 327 D CA -0.566 53.431 54.000 -0.005 0.000 0.807 327 D CB 2.088 42.889 40.800 0.003 0.000 2.649 327 D HN 0.027 nan 8.370 nan 0.000 0.494 328 P HA -0.098 nan 4.420 nan 0.000 0.215 328 P C 0.879 178.290 177.300 0.186 0.000 1.153 328 P CA 1.277 64.446 63.100 0.115 0.000 0.853 328 P CB 0.508 32.356 31.700 0.247 0.000 0.788 329 E N -0.438 119.913 120.200 0.252 0.000 2.085 329 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 329 E C 2.002 178.655 176.600 0.088 0.000 0.994 329 E CA 1.231 57.760 56.400 0.214 0.000 0.801 329 E CB -0.563 29.195 29.700 0.097 0.000 0.743 329 E HN 0.244 nan 8.360 nan 0.000 0.453 330 E N -0.008 120.209 120.200 0.027 0.000 2.076 330 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 330 E C 1.898 178.465 176.600 -0.055 0.000 0.979 330 E CA 0.702 57.091 56.400 -0.019 0.000 0.807 330 E CB -0.020 29.665 29.700 -0.025 0.000 0.761 330 E HN 0.071 nan 8.360 nan 0.000 0.454 331 R N -0.582 119.840 120.500 -0.130 0.000 2.075 331 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 331 R C 0.774 176.908 176.300 -0.277 0.000 1.126 331 R CA 1.117 57.046 56.100 -0.285 0.000 0.963 331 R CB -0.092 29.883 30.300 -0.542 0.000 0.858 331 R HN 0.293 nan 8.270 nan 0.000 0.435 332 Y N 0.493 120.819 120.300 0.044 0.000 2.683 332 Y HA 0.148 4.698 4.550 -0.000 0.000 0.297 332 Y C 1.685 177.612 175.900 0.044 0.000 1.147 332 Y CA -0.492 57.634 58.100 0.044 0.000 1.274 332 Y CB 0.330 38.808 38.460 0.029 0.000 1.143 332 Y HN 0.237 nan 8.280 nan 0.000 0.527 333 E N 0.578 120.836 120.200 0.098 0.000 2.033 333 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 333 E C 1.115 177.697 176.600 -0.031 0.000 1.011 333 E CA 1.984 58.376 56.400 -0.013 0.000 0.815 333 E CB -0.061 29.539 29.700 -0.167 0.000 0.755 333 E HN 0.693 nan 8.360 nan 0.000 0.451 334 H N -0.374 118.754 119.070 0.096 0.000 2.387 334 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 334 H C 2.358 177.737 175.328 0.084 0.000 1.099 334 H CA 1.940 58.035 56.048 0.079 0.000 1.315 334 H CB 0.093 29.891 29.762 0.060 0.000 1.380 334 H HN 0.210 nan 8.280 nan 0.000 0.513 335 Q N 0.238 120.157 119.800 0.199 0.000 2.033 335 Q HA -0.020 4.320 4.340 -0.000 0.000 0.196 335 Q C 2.367 178.426 176.000 0.098 0.000 0.970 335 Q CA 0.819 56.697 55.803 0.126 0.000 0.828 335 Q CB -0.194 28.602 28.738 0.096 0.000 0.895 335 Q HN 0.384 nan 8.270 nan 0.000 0.440 336 L N 0.421 121.720 121.223 0.127 0.000 2.051 336 L HA -0.282 4.058 4.340 -0.000 0.000 0.214 336 L C 2.651 179.604 176.870 0.138 0.000 1.076 336 L CA 1.347 56.271 54.840 0.141 0.000 0.758 336 L CB -0.417 41.764 42.059 0.203 0.000 0.890 336 L HN 0.243 nan 8.230 nan 0.000 0.433 337 R N -0.075 120.496 120.500 0.119 0.000 2.073 337 R HA -0.174 4.165 4.340 -0.000 0.000 0.234 337 R C 2.273 178.646 176.300 0.122 0.000 1.134 337 R CA 1.698 57.866 56.100 0.115 0.000 0.952 337 R CB -0.222 30.135 30.300 0.094 0.000 0.850 337 R HN 0.523 nan 8.270 nan 0.000 0.433 338 Q N 0.160 120.027 119.800 0.112 0.000 2.084 338 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 338 Q C 2.338 178.402 176.000 0.107 0.000 0.978 338 Q CA 1.440 57.302 55.803 0.097 0.000 0.844 338 Q CB -0.115 28.667 28.738 0.074 0.000 0.898 338 Q HN 0.335 nan 8.270 nan 0.000 0.426 339 L N 0.771 122.054 121.223 0.100 0.000 1.989 339 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 339 L C 2.143 179.142 176.870 0.214 0.000 1.071 339 L CA 1.024 55.943 54.840 0.130 0.000 0.749 339 L CB -0.597 41.497 42.059 0.058 0.000 0.890 339 L HN 0.332 nan 8.230 nan 0.000 0.431 340 N N -0.051 118.773 118.700 0.206 0.000 2.205 340 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 340 N C 1.126 176.775 175.510 0.231 0.000 1.015 340 N CA 1.387 54.599 53.050 0.271 0.000 0.862 340 N CB -0.150 38.515 38.487 0.298 0.000 0.986 340 N HN 0.379 nan 8.380 nan 0.000 0.429 341 D N 0.216 120.717 120.400 0.168 0.000 2.347 341 D HA 0.029 4.669 4.640 -0.000 0.000 0.215 341 D C 1.264 177.620 176.300 0.092 0.000 0.976 341 D CA 0.516 54.596 54.000 0.135 0.000 0.884 341 D CB 0.073 40.939 40.800 0.109 0.000 0.915 341 D HN 0.298 nan 8.370 nan 0.000 0.526 342 M N -1.056 118.602 119.600 0.096 0.000 2.383 342 M HA 0.210 4.690 4.480 -0.000 0.000 0.247 342 M C 0.962 177.162 176.300 -0.166 0.000 1.117 342 M CA 0.087 55.427 55.300 0.067 0.000 0.995 342 M CB 1.094 33.835 32.600 0.236 0.000 1.480 342 M HN 0.068 nan 8.290 nan 0.000 0.485 343 G N 0.394 108.995 108.800 -0.331 0.000 2.175 343 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 343 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 343 G C -0.091 173.999 174.900 -1.349 0.000 0.982 343 G CA -0.570 43.962 45.100 -0.947 0.000 0.641 343 G HN 0.417 nan 8.290 nan 0.000 0.527 344 F N 1.565 121.196 119.950 -0.532 0.000 2.567 344 F HA 0.525 5.052 4.527 -0.000 0.000 0.352 344 F C 1.351 177.056 175.800 -0.158 0.000 1.229 344 F CA -0.711 57.094 58.000 -0.324 0.000 1.228 344 F CB -0.239 38.672 39.000 -0.148 0.000 1.568 344 F HN 0.111 nan 8.300 nan 0.000 0.634 345 F N -0.865 119.149 119.950 0.107 0.000 2.748 345 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 345 F C 1.253 177.132 175.800 0.131 0.000 1.154 345 F CA -0.281 57.779 58.000 0.100 0.000 1.446 345 F CB 0.099 39.126 39.000 0.045 0.000 1.112 345 F HN 0.189 nan 8.300 nan 0.000 0.584 346 D N 0.586 121.152 120.400 0.275 0.000 2.339 346 D HA -0.033 4.606 4.640 -0.000 0.000 0.241 346 D C 0.687 177.119 176.300 0.219 0.000 1.183 346 D CA -0.249 53.885 54.000 0.224 0.000 0.859 346 D CB 0.530 41.423 40.800 0.154 0.000 1.067 346 D HN 0.095 nan 8.370 nan 0.000 0.484 347 F N 4.162 124.169 119.950 0.095 0.000 2.060 347 F HA -0.161 4.366 4.527 -0.000 0.000 0.295 347 F C 1.608 177.440 175.800 0.053 0.000 1.120 347 F CA 1.427 59.473 58.000 0.076 0.000 1.205 347 F CB 0.056 39.097 39.000 0.067 0.000 0.986 347 F HN 0.323 nan 8.300 nan 0.000 0.470 348 D N 0.303 120.713 120.400 0.015 0.000 2.116 348 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 348 D C 2.465 178.686 176.300 -0.133 0.000 0.998 348 D CA 1.452 55.385 54.000 -0.111 0.000 0.836 348 D CB -0.436 40.390 40.800 0.042 0.000 0.951 348 D HN 0.332 nan 8.370 nan 0.000 0.449 349 R N 0.282 120.753 120.500 -0.049 0.000 2.083 349 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 349 R C 2.049 178.280 176.300 -0.116 0.000 1.137 349 R CA 1.173 57.240 56.100 -0.054 0.000 0.951 349 R CB -0.137 30.168 30.300 0.007 0.000 0.851 349 R HN 0.172 nan 8.270 nan 0.000 0.434 350 N N 0.070 118.698 118.700 -0.120 0.000 2.084 350 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 350 N C 1.884 177.224 175.510 -0.282 0.000 1.030 350 N CA 1.225 54.175 53.050 -0.166 0.000 0.849 350 N CB -0.510 37.928 38.487 -0.081 0.000 1.012 350 N HN 0.012 nan 8.380 nan 0.000 0.423 351 V N 1.693 121.369 119.914 -0.397 0.000 2.295 351 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 351 V C 2.455 178.370 176.094 -0.299 0.000 1.049 351 V CA 1.818 63.871 62.300 -0.412 0.000 1.024 351 V CB -1.128 30.390 31.823 -0.507 0.000 0.648 351 V HN 0.310 nan 8.190 nan 0.000 0.447 352 A N 0.243 122.927 122.820 -0.226 0.000 1.873 352 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 352 A C 2.449 179.936 177.584 -0.161 0.000 1.193 352 A CA 2.672 54.618 52.037 -0.151 0.000 0.629 352 A CB -1.016 17.917 19.000 -0.111 0.000 0.826 352 A HN 0.617 nan 8.150 nan 0.000 0.447 353 A N -0.787 121.924 122.820 -0.181 0.000 1.902 353 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 353 A C 2.201 179.652 177.584 -0.222 0.000 1.181 353 A CA 1.547 53.476 52.037 -0.181 0.000 0.623 353 A CB -0.554 18.332 19.000 -0.190 0.000 0.818 353 A HN 0.480 nan 8.150 nan 0.000 0.443 354 L N -1.295 119.732 121.223 -0.327 0.000 2.156 354 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 354 L C 2.830 179.460 176.870 -0.400 0.000 1.095 354 L CA 0.858 55.426 54.840 -0.454 0.000 0.770 354 L CB -0.347 41.227 42.059 -0.808 0.000 0.914 354 L HN 0.349 nan 8.230 nan 0.000 0.439 355 R N -0.179 120.138 120.500 -0.305 0.000 2.081 355 R HA -0.147 4.192 4.340 -0.000 0.000 0.235 355 R C 2.350 178.611 176.300 -0.065 0.000 1.131 355 R CA 1.313 57.356 56.100 -0.095 0.000 0.960 355 R CB -0.193 30.089 30.300 -0.030 0.000 0.856 355 R HN 0.322 nan 8.270 nan 0.000 0.436 356 R N 0.020 120.464 120.500 -0.094 0.000 2.148 356 R HA -0.026 4.314 4.340 -0.000 0.000 0.223 356 R C 2.019 178.281 176.300 -0.063 0.000 1.088 356 R CA 1.442 57.503 56.100 -0.066 0.000 0.985 356 R CB 0.104 30.361 30.300 -0.072 0.000 0.880 356 R HN 0.185 nan 8.270 nan 0.000 0.451 357 S N -0.954 114.693 115.700 -0.089 0.000 2.577 357 S HA 0.154 4.624 4.470 -0.000 0.000 0.219 357 S C 1.193 175.764 174.600 -0.048 0.000 0.962 357 S CA 0.161 58.317 58.200 -0.073 0.000 0.921 357 S CB 0.822 63.963 63.200 -0.099 0.000 0.789 357 S HN 0.423 nan 8.310 nan 0.000 0.497 358 G N 0.608 109.391 108.800 -0.029 0.000 2.198 358 G HA2 0.043 4.003 3.960 -0.000 0.000 0.260 358 G HA3 0.043 4.003 3.960 -0.000 0.000 0.260 358 G C 1.082 176.017 174.900 0.059 0.000 1.025 358 G CA 0.394 45.508 45.100 0.024 0.000 0.769 358 G HN 1.871 nan 8.290 nan 0.000 0.507 359 G N -1.763 107.042 108.800 0.009 0.000 2.213 359 G HA2 0.015 3.975 3.960 -0.000 0.000 0.236 359 G HA3 0.015 3.975 3.960 -0.000 0.000 0.236 359 G C 0.677 175.575 174.900 -0.003 0.000 0.991 359 G CA 1.172 46.308 45.100 0.061 0.000 0.629 359 G HN 2.151 nan 8.290 nan 0.000 0.517 360 S N 0.706 116.388 115.700 -0.030 0.000 2.466 360 S HA 0.391 4.861 4.470 -0.000 0.000 0.286 360 S C 1.935 176.495 174.600 -0.067 0.000 1.221 360 S CA 0.346 58.524 58.200 -0.036 0.000 1.091 360 S CB 0.899 64.078 63.200 -0.036 0.000 0.956 360 S HN 0.778 nan 8.310 nan 0.000 0.501 361 V N 5.899 125.783 119.914 -0.050 0.000 2.255 361 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 361 V C 2.655 178.697 176.094 -0.087 0.000 1.051 361 V CA 2.443 64.702 62.300 -0.070 0.000 1.018 361 V CB -1.111 30.692 31.823 -0.033 0.000 0.641 361 V HN 0.994 nan 8.190 nan 0.000 0.445 362 Q N 0.405 120.169 119.800 -0.060 0.000 2.118 362 Q HA -0.236 4.103 4.340 -0.000 0.000 0.211 362 Q C 2.147 178.100 176.000 -0.079 0.000 0.998 362 Q CA 2.718 58.485 55.803 -0.060 0.000 0.872 362 Q CB -0.700 28.015 28.738 -0.038 0.000 0.925 362 Q HN 0.621 nan 8.270 nan 0.000 0.414 363 G N -0.244 108.509 108.800 -0.078 0.000 2.394 363 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.214 363 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.214 363 G C 1.494 176.323 174.900 -0.119 0.000 1.176 363 G CA 0.780 45.829 45.100 -0.085 0.000 0.786 363 G HN 0.543 nan 8.290 nan 0.000 0.533 364 A N 0.497 123.229 122.820 -0.146 0.000 1.933 364 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 364 A C 2.383 179.817 177.584 -0.250 0.000 1.175 364 A CA 1.170 53.092 52.037 -0.193 0.000 0.628 364 A CB -0.451 18.418 19.000 -0.219 0.000 0.814 364 A HN 0.350 nan 8.150 nan 0.000 0.444 365 L N -0.540 120.526 121.223 -0.262 0.000 1.990 365 L HA -0.288 4.051 4.340 -0.000 0.000 0.213 365 L C 2.449 179.166 176.870 -0.254 0.000 1.072 365 L CA 2.510 57.145 54.840 -0.341 0.000 0.755 365 L CB -0.531 41.391 42.059 -0.229 0.000 0.889 365 L HN 0.588 nan 8.230 nan 0.000 0.432 366 D N -1.167 119.139 120.400 -0.157 0.000 2.097 366 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 366 D C 2.199 178.437 176.300 -0.103 0.000 0.989 366 D CA 1.480 55.417 54.000 -0.104 0.000 0.827 366 D CB 0.168 40.922 40.800 -0.076 0.000 0.966 366 D HN 0.120 nan 8.370 nan 0.000 0.456 367 S N -0.668 114.961 115.700 -0.118 0.000 2.365 367 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 367 S C 1.974 176.507 174.600 -0.111 0.000 1.039 367 S CA 0.893 59.030 58.200 -0.106 0.000 1.033 367 S CB -0.348 62.782 63.200 -0.118 0.000 0.887 367 S HN 0.312 nan 8.310 nan 0.000 0.447 368 L N 0.690 121.806 121.223 -0.180 0.000 2.201 368 L HA 0.003 4.343 4.340 -0.000 0.000 0.212 368 L C 1.715 178.554 176.870 -0.051 0.000 1.105 368 L CA 0.790 55.528 54.840 -0.170 0.000 0.775 368 L CB -0.346 41.453 42.059 -0.434 0.000 0.913 368 L HN 0.282 nan 8.230 nan 0.000 0.440 369 L N -0.112 121.074 121.223 -0.061 0.000 2.599 369 L HA 0.011 4.350 4.340 -0.000 0.000 0.230 369 L C 0.447 177.325 176.870 0.012 0.000 1.141 369 L CA 0.273 55.128 54.840 0.025 0.000 0.877 369 L CB -0.222 41.853 42.059 0.027 0.000 1.009 369 L HN 0.392 nan 8.230 nan 0.000 0.447 370 N N 0.664 119.358 118.700 -0.010 0.000 2.599 370 N HA 0.303 5.043 4.740 -0.000 0.000 0.309 370 N C 0.452 175.959 175.510 -0.006 0.000 1.743 370 N CA 0.469 53.516 53.050 -0.006 0.000 0.918 370 N CB 1.360 39.839 38.487 -0.013 0.000 1.339 370 N HN 0.203 nan 8.380 nan 0.000 0.493 371 G N 0.000 108.801 108.800 0.002 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 45.114 45.100 0.024 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925