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_C DATA FIRST_RESID 326 DATA SEQUENCE LDPEERYEHQ LRQLNDMGFF DFDRNVAALR RSGGSVQGAL DSLLNGDV 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 -0.024 0.000 1.165 326 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 326 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 327 D N -0.732 119.648 120.400 -0.034 0.000 2.242 327 D HA 0.078 4.717 4.640 -0.000 0.000 0.153 327 D C -2.476 173.832 176.300 0.013 0.000 0.952 327 D CA -0.403 53.599 54.000 0.004 0.000 1.009 327 D CB 1.370 42.174 40.800 0.006 0.000 4.090 327 D HN -0.167 nan 8.370 nan 0.000 0.505 328 P HA -0.092 nan 4.420 nan 0.000 0.216 328 P C 0.874 178.295 177.300 0.201 0.000 1.150 328 P CA 1.279 64.469 63.100 0.150 0.000 0.837 328 P CB 0.470 32.342 31.700 0.286 0.000 0.786 329 E N -0.577 119.764 120.200 0.235 0.000 2.150 329 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 329 E C 1.952 178.605 176.600 0.088 0.000 0.985 329 E CA 1.034 57.562 56.400 0.213 0.000 0.814 329 E CB -0.494 29.267 29.700 0.103 0.000 0.752 329 E HN 0.237 nan 8.360 nan 0.000 0.466 330 E N -0.009 120.207 120.200 0.027 0.000 2.122 330 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 330 E C 1.855 178.418 176.600 -0.061 0.000 0.977 330 E CA 0.564 56.951 56.400 -0.022 0.000 0.820 330 E CB 0.024 29.708 29.700 -0.026 0.000 0.770 330 E HN 0.044 nan 8.360 nan 0.000 0.462 331 R N -0.570 119.851 120.500 -0.132 0.000 2.075 331 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 331 R C 0.778 176.882 176.300 -0.327 0.000 1.126 331 R CA 1.180 57.098 56.100 -0.302 0.000 0.963 331 R CB -0.084 29.887 30.300 -0.548 0.000 0.858 331 R HN 0.292 nan 8.270 nan 0.000 0.435 332 Y N 0.386 120.712 120.300 0.044 0.000 2.625 332 Y HA 0.146 4.696 4.550 -0.000 0.000 0.285 332 Y C 1.706 177.631 175.900 0.042 0.000 1.168 332 Y CA -0.465 57.661 58.100 0.044 0.000 1.250 332 Y CB 0.325 38.799 38.460 0.023 0.000 1.130 332 Y HN 0.223 nan 8.280 nan 0.000 0.526 333 E N 0.529 120.779 120.200 0.084 0.000 2.035 333 E HA -0.290 4.059 4.350 -0.000 0.000 0.204 333 E C 1.489 178.071 176.600 -0.030 0.000 1.025 333 E CA 1.879 58.265 56.400 -0.023 0.000 0.835 333 E CB -0.076 29.511 29.700 -0.189 0.000 0.764 333 E HN 0.606 nan 8.360 nan 0.000 0.457 334 H N -0.074 119.049 119.070 0.088 0.000 2.390 334 H HA -0.152 4.403 4.556 -0.000 0.000 0.298 334 H C 2.300 177.677 175.328 0.082 0.000 1.106 334 H CA 1.888 57.980 56.048 0.074 0.000 1.297 334 H CB -0.078 29.719 29.762 0.058 0.000 1.375 334 H HN 0.305 nan 8.280 nan 0.000 0.509 335 Q N 0.267 120.192 119.800 0.208 0.000 2.062 335 Q HA 0.034 4.374 4.340 -0.000 0.000 0.196 335 Q C 2.795 178.853 176.000 0.097 0.000 0.967 335 Q CA 0.391 56.273 55.803 0.131 0.000 0.832 335 Q CB -0.240 28.563 28.738 0.109 0.000 0.899 335 Q HN 0.303 nan 8.270 nan 0.000 0.442 336 L N 0.416 121.714 121.223 0.126 0.000 2.051 336 L HA -0.281 4.059 4.340 -0.000 0.000 0.214 336 L C 2.643 179.593 176.870 0.133 0.000 1.076 336 L CA 1.377 56.297 54.840 0.134 0.000 0.758 336 L CB -0.426 41.749 42.059 0.193 0.000 0.890 336 L HN 0.238 nan 8.230 nan 0.000 0.433 337 R N -0.040 120.531 120.500 0.118 0.000 2.080 337 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 337 R C 2.290 178.660 176.300 0.117 0.000 1.137 337 R CA 1.933 58.101 56.100 0.112 0.000 0.943 337 R CB -0.299 30.057 30.300 0.094 0.000 0.846 337 R HN 0.519 nan 8.270 nan 0.000 0.431 338 Q N 0.090 119.953 119.800 0.104 0.000 2.084 338 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 338 Q C 2.324 178.382 176.000 0.097 0.000 0.978 338 Q CA 1.364 57.221 55.803 0.089 0.000 0.844 338 Q CB -0.078 28.701 28.738 0.067 0.000 0.898 338 Q HN 0.356 nan 8.270 nan 0.000 0.426 339 L N 0.629 121.905 121.223 0.089 0.000 2.017 339 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 339 L C 2.153 179.143 176.870 0.201 0.000 1.073 339 L CA 0.985 55.892 54.840 0.111 0.000 0.745 339 L CB -0.556 41.526 42.059 0.039 0.000 0.894 339 L HN 0.325 nan 8.230 nan 0.000 0.432 340 N N -0.033 118.785 118.700 0.197 0.000 2.166 340 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 340 N C 1.208 176.858 175.510 0.233 0.000 1.019 340 N CA 1.404 54.614 53.050 0.267 0.000 0.856 340 N CB -0.174 38.489 38.487 0.294 0.000 0.993 340 N HN 0.363 nan 8.380 nan 0.000 0.426 341 D N 0.438 120.939 120.400 0.168 0.000 2.350 341 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 341 D C 1.234 177.593 176.300 0.099 0.000 0.968 341 D CA 0.707 54.788 54.000 0.133 0.000 0.894 341 D CB 0.052 40.915 40.800 0.104 0.000 0.909 341 D HN 0.348 nan 8.370 nan 0.000 0.520 342 M N -1.317 118.346 119.600 0.104 0.000 2.356 342 M HA 0.198 4.678 4.480 -0.000 0.000 0.262 342 M C 0.995 177.223 176.300 -0.121 0.000 1.097 342 M CA 0.082 55.434 55.300 0.087 0.000 0.991 342 M CB 1.325 34.070 32.600 0.242 0.000 1.450 342 M HN 0.045 nan 8.290 nan 0.000 0.495 343 G N 0.499 109.117 108.800 -0.302 0.000 2.175 343 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 343 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 343 G C -0.132 173.964 174.900 -1.340 0.000 0.982 343 G CA -0.547 43.992 45.100 -0.936 0.000 0.641 343 G HN 0.404 nan 8.290 nan 0.000 0.527 344 F N 1.431 121.051 119.950 -0.550 0.000 2.515 344 F HA 0.543 5.069 4.527 -0.000 0.000 0.353 344 F C 1.306 177.003 175.800 -0.172 0.000 1.213 344 F CA -0.769 57.029 58.000 -0.335 0.000 1.194 344 F CB -0.120 38.787 39.000 -0.156 0.000 1.488 344 F HN 0.096 nan 8.300 nan 0.000 0.619 345 F N -0.807 119.211 119.950 0.114 0.000 2.780 345 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 345 F C 1.233 177.110 175.800 0.129 0.000 1.146 345 F CA -0.318 57.743 58.000 0.102 0.000 1.428 345 F CB 0.148 39.176 39.000 0.048 0.000 1.115 345 F HN 0.204 nan 8.300 nan 0.000 0.583 346 D N 0.677 121.242 120.400 0.274 0.000 2.339 346 D HA -0.039 4.601 4.640 -0.000 0.000 0.241 346 D C 0.738 177.165 176.300 0.212 0.000 1.183 346 D CA -0.225 53.907 54.000 0.220 0.000 0.859 346 D CB 0.481 41.373 40.800 0.152 0.000 1.067 346 D HN 0.106 nan 8.370 nan 0.000 0.484 347 F N 4.133 124.141 119.950 0.096 0.000 2.051 347 F HA -0.200 4.327 4.527 -0.000 0.000 0.296 347 F C 1.621 177.452 175.800 0.051 0.000 1.122 347 F CA 1.529 59.573 58.000 0.074 0.000 1.201 347 F CB 0.073 39.113 39.000 0.066 0.000 0.978 347 F HN 0.328 nan 8.300 nan 0.000 0.472 348 D N 0.203 120.638 120.400 0.058 0.000 2.116 348 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 348 D C 2.475 178.699 176.300 -0.127 0.000 0.998 348 D CA 1.489 55.444 54.000 -0.074 0.000 0.836 348 D CB -0.430 40.410 40.800 0.067 0.000 0.951 348 D HN 0.338 nan 8.370 nan 0.000 0.449 349 R N 0.212 120.682 120.500 -0.050 0.000 2.073 349 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 349 R C 2.040 178.266 176.300 -0.123 0.000 1.134 349 R CA 1.079 57.145 56.100 -0.056 0.000 0.952 349 R CB -0.129 30.175 30.300 0.007 0.000 0.850 349 R HN 0.172 nan 8.270 nan 0.000 0.433 350 N N 0.142 118.762 118.700 -0.134 0.000 2.069 350 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 350 N C 1.872 177.196 175.510 -0.309 0.000 1.031 350 N CA 1.196 54.133 53.050 -0.188 0.000 0.852 350 N CB -0.483 37.936 38.487 -0.113 0.000 1.018 350 N HN 0.016 nan 8.380 nan 0.000 0.423 351 V N 1.634 121.293 119.914 -0.425 0.000 2.295 351 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 351 V C 2.448 178.351 176.094 -0.319 0.000 1.049 351 V CA 1.753 63.787 62.300 -0.443 0.000 1.024 351 V CB -1.080 30.423 31.823 -0.534 0.000 0.648 351 V HN 0.305 nan 8.190 nan 0.000 0.447 352 A N 0.270 122.950 122.820 -0.233 0.000 1.873 352 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 352 A C 2.448 179.932 177.584 -0.167 0.000 1.193 352 A CA 2.631 54.575 52.037 -0.155 0.000 0.629 352 A CB -1.023 17.911 19.000 -0.110 0.000 0.826 352 A HN 0.613 nan 8.150 nan 0.000 0.447 353 A N -0.809 121.899 122.820 -0.187 0.000 1.933 353 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 353 A C 2.208 179.656 177.584 -0.227 0.000 1.175 353 A CA 1.586 53.512 52.037 -0.185 0.000 0.628 353 A CB -0.542 18.341 19.000 -0.195 0.000 0.814 353 A HN 0.485 nan 8.150 nan 0.000 0.444 354 L N -1.405 119.616 121.223 -0.336 0.000 2.109 354 L HA -0.100 4.239 4.340 -0.000 0.000 0.207 354 L C 2.842 179.474 176.870 -0.398 0.000 1.086 354 L CA 0.974 55.535 54.840 -0.464 0.000 0.760 354 L CB -0.358 41.200 42.059 -0.836 0.000 0.910 354 L HN 0.331 nan 8.230 nan 0.000 0.437 355 R N -0.210 120.099 120.500 -0.319 0.000 2.081 355 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 355 R C 2.382 178.643 176.300 -0.065 0.000 1.131 355 R CA 1.326 57.365 56.100 -0.102 0.000 0.960 355 R CB -0.228 30.051 30.300 -0.035 0.000 0.856 355 R HN 0.310 nan 8.270 nan 0.000 0.436 356 R N 0.055 120.499 120.500 -0.093 0.000 2.115 356 R HA -0.056 4.284 4.340 -0.000 0.000 0.230 356 R C 2.115 178.377 176.300 -0.064 0.000 1.111 356 R CA 1.607 57.666 56.100 -0.068 0.000 0.976 356 R CB -0.003 30.252 30.300 -0.076 0.000 0.870 356 R HN 0.205 nan 8.270 nan 0.000 0.445 357 S N -1.045 114.602 115.700 -0.089 0.000 2.577 357 S HA 0.142 4.612 4.470 -0.000 0.000 0.219 357 S C 1.177 175.751 174.600 -0.043 0.000 0.962 357 S CA 0.204 58.361 58.200 -0.072 0.000 0.921 357 S CB 0.866 64.008 63.200 -0.096 0.000 0.789 357 S HN 0.436 nan 8.310 nan 0.000 0.497 358 G N 0.608 109.394 108.800 -0.024 0.000 2.198 358 G HA2 0.054 4.014 3.960 -0.000 0.000 0.260 358 G HA3 0.054 4.014 3.960 -0.000 0.000 0.260 358 G C 1.092 176.035 174.900 0.072 0.000 1.025 358 G CA 0.379 45.498 45.100 0.032 0.000 0.769 358 G HN 1.881 nan 8.290 nan 0.000 0.507 359 G N -1.813 107.007 108.800 0.033 0.000 2.194 359 G HA2 0.027 3.987 3.960 -0.000 0.000 0.236 359 G HA3 0.027 3.987 3.960 -0.000 0.000 0.236 359 G C 0.643 175.554 174.900 0.018 0.000 0.987 359 G CA 1.186 46.341 45.100 0.091 0.000 0.635 359 G HN 2.168 nan 8.290 nan 0.000 0.520 360 S N 0.432 116.120 115.700 -0.020 0.000 2.481 360 S HA 0.420 4.890 4.470 -0.000 0.000 0.282 360 S C 1.879 176.442 174.600 -0.062 0.000 1.243 360 S CA 0.289 58.471 58.200 -0.030 0.000 1.078 360 S CB 1.090 64.270 63.200 -0.034 0.000 0.916 360 S HN 0.747 nan 8.310 nan 0.000 0.495 361 V N 5.871 125.757 119.914 -0.047 0.000 2.295 361 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 361 V C 2.667 178.706 176.094 -0.092 0.000 1.049 361 V CA 2.367 64.624 62.300 -0.072 0.000 1.024 361 V CB -1.047 30.754 31.823 -0.037 0.000 0.648 361 V HN 1.000 nan 8.190 nan 0.000 0.447 362 Q N 0.478 120.240 119.800 -0.064 0.000 2.133 362 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 362 Q C 2.135 178.086 176.000 -0.082 0.000 0.991 362 Q CA 2.575 58.340 55.803 -0.063 0.000 0.867 362 Q CB -0.625 28.089 28.738 -0.040 0.000 0.911 362 Q HN 0.613 nan 8.270 nan 0.000 0.417 363 G N -0.294 108.457 108.800 -0.081 0.000 2.394 363 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 363 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 363 G C 1.464 176.293 174.900 -0.119 0.000 1.165 363 G CA 0.640 45.689 45.100 -0.086 0.000 0.784 363 G HN 0.517 nan 8.290 nan 0.000 0.535 364 A N 0.553 123.283 122.820 -0.149 0.000 1.898 364 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 364 A C 2.370 179.802 177.584 -0.254 0.000 1.181 364 A CA 1.024 52.944 52.037 -0.196 0.000 0.620 364 A CB -0.459 18.407 19.000 -0.223 0.000 0.819 364 A HN 0.331 nan 8.150 nan 0.000 0.442 365 L N -0.473 120.585 121.223 -0.275 0.000 1.978 365 L HA -0.305 4.035 4.340 -0.000 0.000 0.218 365 L C 2.458 179.176 176.870 -0.252 0.000 1.075 365 L CA 2.501 57.126 54.840 -0.359 0.000 0.767 365 L CB -0.599 41.313 42.059 -0.246 0.000 0.890 365 L HN 0.561 nan 8.230 nan 0.000 0.434 366 D N -0.967 119.340 120.400 -0.154 0.000 2.106 366 D HA -0.208 4.432 4.640 -0.000 0.000 0.191 366 D C 2.211 178.452 176.300 -0.099 0.000 0.997 366 D CA 1.776 55.715 54.000 -0.102 0.000 0.834 366 D CB 0.083 40.838 40.800 -0.075 0.000 0.956 366 D HN 0.134 nan 8.370 nan 0.000 0.448 367 S N -0.779 114.855 115.700 -0.110 0.000 2.372 367 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 367 S C 2.012 176.551 174.600 -0.102 0.000 1.044 367 S CA 1.090 59.230 58.200 -0.099 0.000 1.050 367 S CB -0.434 62.698 63.200 -0.113 0.000 0.901 367 S HN 0.304 nan 8.310 nan 0.000 0.447 368 L N 0.667 121.791 121.223 -0.165 0.000 2.141 368 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 368 L C 1.835 178.691 176.870 -0.024 0.000 1.094 368 L CA 0.818 55.573 54.840 -0.141 0.000 0.763 368 L CB -0.379 41.459 42.059 -0.370 0.000 0.908 368 L HN 0.292 nan 8.230 nan 0.000 0.437 369 L N -0.054 121.146 121.223 -0.039 0.000 2.610 369 L HA -0.023 4.317 4.340 -0.000 0.000 0.232 369 L C 0.908 177.789 176.870 0.019 0.000 1.149 369 L CA 0.416 55.279 54.840 0.039 0.000 0.872 369 L CB -0.245 41.834 42.059 0.034 0.000 0.992 369 L HN 0.442 nan 8.230 nan 0.000 0.447 370 N N -0.434 118.263 118.700 -0.004 0.000 2.241 370 N HA 0.097 4.836 4.740 -0.000 0.000 0.238 370 N C 0.951 176.458 175.510 -0.004 0.000 1.244 370 N CA 0.568 53.616 53.050 -0.003 0.000 0.880 370 N CB 1.170 39.651 38.487 -0.011 0.000 1.179 370 N HN 0.163 nan 8.380 nan 0.000 0.513 371 G N 1.980 110.779 108.800 -0.001 0.000 2.395 371 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.300 371 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.300 371 G C 0.004 174.896 174.900 -0.013 0.000 0.998 371 G CA 0.415 45.513 45.100 -0.002 0.000 1.046 371 G HN 0.252 nan 8.290 nan 0.000 0.513 372 D N -1.109 119.277 120.400 -0.024 0.000 2.319 372 D HA 0.349 4.988 4.640 -0.000 0.000 0.230 372 D C 1.068 177.348 176.300 -0.035 0.000 1.094 372 D CA 0.687 54.670 54.000 -0.028 0.000 0.856 372 D CB 0.533 41.313 40.800 -0.033 0.000 0.915 372 D HN 0.379 nan 8.370 nan 0.000 0.517 373 V N 0.000 119.894 119.914 -0.034 0.000 2.409 373 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 373 V CA 0.000 62.276 62.300 -0.039 0.000 1.235 373 V CB 0.000 31.783 31.823 -0.066 0.000 1.184 373 V HN 0.000 nan 8.190 nan 0.000 0.556