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 2bwb_1_A 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 0.000 176.850 176.870 -0.034 0.000 1.165 326 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 326 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 327 D N 1.563 121.958 120.400 -0.009 0.000 2.357 327 D HA 0.169 4.809 4.640 0.000 0.000 0.242 327 D C -1.924 174.393 176.300 0.027 0.000 1.153 327 D CA -1.824 52.193 54.000 0.029 0.000 0.918 327 D CB 0.386 41.217 40.800 0.052 0.000 1.181 327 D HN 0.242 nan 8.370 nan 0.000 0.435 328 P HA -0.168 nan 4.420 nan 0.000 0.219 328 P C 0.887 178.313 177.300 0.211 0.000 1.146 328 P CA 1.192 64.382 63.100 0.149 0.000 0.808 328 P CB 0.279 32.164 31.700 0.307 0.000 0.779 329 E N -0.048 120.302 120.200 0.250 0.000 2.072 329 E HA -0.188 4.162 4.350 0.000 0.000 0.191 329 E C 2.031 178.675 176.600 0.074 0.000 0.985 329 E CA 1.042 57.570 56.400 0.214 0.000 0.801 329 E CB -0.303 29.477 29.700 0.134 0.000 0.750 329 E HN 0.183 nan 8.360 nan 0.000 0.452 330 E N 0.619 120.827 120.200 0.014 0.000 2.035 330 E HA -0.203 4.147 4.350 0.000 0.000 0.204 330 E C 1.989 178.531 176.600 -0.098 0.000 1.025 330 E CA 1.147 57.520 56.400 -0.045 0.000 0.835 330 E CB -0.100 29.572 29.700 -0.046 0.000 0.764 330 E HN 0.042 nan 8.360 nan 0.000 0.457 331 R N -0.669 119.729 120.500 -0.170 0.000 2.091 331 R HA -0.128 4.212 4.340 0.000 0.000 0.238 331 R C 1.150 177.221 176.300 -0.381 0.000 1.136 331 R CA 1.386 57.270 56.100 -0.360 0.000 0.959 331 R CB -0.243 29.675 30.300 -0.637 0.000 0.856 331 R HN 0.377 nan 8.270 nan 0.000 0.437 332 Y N -0.218 120.085 120.300 0.005 0.000 2.708 332 Y HA 0.150 4.700 4.550 0.000 0.000 0.287 332 Y C 1.715 177.612 175.900 -0.006 0.000 1.145 332 Y CA -0.473 57.629 58.100 0.004 0.000 1.249 332 Y CB 0.334 38.789 38.460 -0.009 0.000 1.152 332 Y HN 0.133 nan 8.280 nan 0.000 0.532 333 E N 0.535 120.747 120.200 0.021 0.000 2.049 333 E HA -0.265 4.085 4.350 0.000 0.000 0.198 333 E C 0.999 177.554 176.600 -0.076 0.000 1.007 333 E CA 2.015 58.362 56.400 -0.088 0.000 0.809 333 E CB -0.008 29.512 29.700 -0.299 0.000 0.749 333 E HN 0.718 nan 8.360 nan 0.000 0.450 334 H N -0.018 119.108 119.070 0.093 0.000 2.423 334 H HA -0.078 4.478 4.556 -0.000 0.000 0.297 334 H C 2.392 177.769 175.328 0.082 0.000 1.075 334 H CA 1.495 57.589 56.048 0.077 0.000 1.342 334 H CB 0.116 29.913 29.762 0.059 0.000 1.395 334 H HN 0.294 nan 8.280 nan 0.000 0.530 335 Q N 0.838 120.755 119.800 0.195 0.000 2.187 335 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 335 Q C 2.131 178.186 176.000 0.091 0.000 0.957 335 Q CA 0.823 56.701 55.803 0.125 0.000 0.857 335 Q CB -0.322 28.475 28.738 0.099 0.000 0.929 335 Q HN 0.490 nan 8.270 nan 0.000 0.453 336 L N 0.661 121.953 121.223 0.114 0.000 2.083 336 L HA -0.108 4.232 4.340 0.000 0.000 0.209 336 L C 2.990 179.939 176.870 0.133 0.000 1.083 336 L CA 1.231 56.142 54.840 0.119 0.000 0.752 336 L CB -0.451 41.708 42.059 0.168 0.000 0.899 336 L HN 0.197 nan 8.230 nan 0.000 0.433 337 R N 0.046 120.622 120.500 0.127 0.000 2.073 337 R HA -0.229 4.111 4.340 0.000 0.000 0.234 337 R C 2.322 178.698 176.300 0.125 0.000 1.134 337 R CA 1.970 58.147 56.100 0.128 0.000 0.952 337 R CB -0.223 30.151 30.300 0.123 0.000 0.850 337 R HN 0.376 nan 8.270 nan 0.000 0.433 338 Q N 0.440 120.309 119.800 0.114 0.000 2.096 338 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 338 Q C 2.230 178.294 176.000 0.106 0.000 0.982 338 Q CA 1.686 57.547 55.803 0.097 0.000 0.850 338 Q CB -0.097 28.688 28.738 0.079 0.000 0.901 338 Q HN 0.373 nan 8.270 nan 0.000 0.422 339 L N 0.436 121.722 121.223 0.105 0.000 2.046 339 L HA -0.214 4.126 4.340 0.000 0.000 0.208 339 L C 2.281 179.267 176.870 0.192 0.000 1.077 339 L CA 1.130 56.055 54.840 0.142 0.000 0.747 339 L CB -0.618 41.482 42.059 0.068 0.000 0.896 339 L HN 0.354 nan 8.230 nan 0.000 0.432 340 N N -0.003 118.807 118.700 0.183 0.000 2.120 340 N HA -0.179 4.561 4.740 0.000 0.000 0.188 340 N C 1.294 176.930 175.510 0.210 0.000 1.024 340 N CA 1.466 54.664 53.050 0.246 0.000 0.852 340 N CB -0.206 38.462 38.487 0.302 0.000 1.003 340 N HN 0.328 nan 8.380 nan 0.000 0.424 341 D N 0.668 121.162 120.400 0.157 0.000 2.263 341 D HA -0.063 4.577 4.640 0.000 0.000 0.208 341 D C 1.430 177.770 176.300 0.067 0.000 0.971 341 D CA 0.799 54.870 54.000 0.119 0.000 0.867 341 D CB -0.039 40.819 40.800 0.096 0.000 0.929 341 D HN 0.338 nan 8.370 nan 0.000 0.492 342 M N -1.334 118.296 119.600 0.050 0.000 2.431 342 M HA 0.214 4.694 4.480 0.000 0.000 0.237 342 M C 0.936 177.080 176.300 -0.260 0.000 1.130 342 M CA 0.234 55.531 55.300 -0.004 0.000 1.002 342 M CB 1.093 33.782 32.600 0.148 0.000 1.524 342 M HN 0.079 nan 8.290 nan 0.000 0.482 343 G N 0.904 109.457 108.800 -0.411 0.000 2.159 343 G HA2 -0.234 3.726 3.960 0.000 0.000 0.227 343 G HA3 -0.234 3.726 3.960 0.000 0.000 0.227 343 G C -0.238 173.822 174.900 -1.400 0.000 0.986 343 G CA -0.599 43.934 45.100 -0.945 0.000 0.651 343 G HN 0.418 nan 8.290 nan 0.000 0.523 344 F N 0.903 120.466 119.950 -0.644 0.000 2.303 344 F HA 0.608 5.136 4.527 0.001 0.000 0.368 344 F C 1.174 176.825 175.800 -0.248 0.000 1.105 344 F CA -0.903 56.850 58.000 -0.412 0.000 1.153 344 F CB 0.483 39.369 39.000 -0.191 0.000 1.362 344 F HN 0.038 nan 8.300 nan 0.000 0.511 345 F N -1.082 118.956 119.950 0.146 0.000 2.582 345 F HA 0.028 4.554 4.527 -0.001 0.000 0.290 345 F C 1.336 177.217 175.800 0.136 0.000 1.115 345 F CA -0.446 57.623 58.000 0.115 0.000 1.445 345 F CB 0.226 39.264 39.000 0.062 0.000 1.126 345 F HN 0.214 nan 8.300 nan 0.000 0.574 346 D N 1.338 121.908 120.400 0.282 0.000 2.389 346 D HA -0.112 4.528 4.640 0.000 0.000 0.263 346 D C 0.778 177.198 176.300 0.201 0.000 1.255 346 D CA 0.206 54.336 54.000 0.217 0.000 0.914 346 D CB 0.498 41.387 40.800 0.149 0.000 1.116 346 D HN 0.143 nan 8.370 nan 0.000 0.502 347 F N 4.327 124.331 119.950 0.090 0.000 2.113 347 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 347 F C 1.613 177.437 175.800 0.040 0.000 1.103 347 F CA 1.330 59.370 58.000 0.066 0.000 1.248 347 F CB 0.211 39.248 39.000 0.062 0.000 0.999 347 F HN 0.298 nan 8.300 nan 0.000 0.475 348 D N 0.222 120.656 120.400 0.057 0.000 2.104 348 D HA -0.153 4.487 4.640 0.000 0.000 0.194 348 D C 2.420 178.642 176.300 -0.130 0.000 0.994 348 D CA 1.382 55.344 54.000 -0.063 0.000 0.830 348 D CB -0.342 40.499 40.800 0.067 0.000 0.959 348 D HN 0.326 nan 8.370 nan 0.000 0.452 349 R N 0.246 120.708 120.500 -0.064 0.000 2.075 349 R HA -0.042 4.298 4.340 0.000 0.000 0.232 349 R C 1.967 178.178 176.300 -0.147 0.000 1.126 349 R CA 0.858 56.911 56.100 -0.078 0.000 0.963 349 R CB -0.135 30.154 30.300 -0.019 0.000 0.858 349 R HN 0.136 nan 8.270 nan 0.000 0.435 350 N N 0.267 118.872 118.700 -0.158 0.000 2.069 350 N HA -0.137 4.603 4.740 0.000 0.000 0.191 350 N C 1.830 177.141 175.510 -0.331 0.000 1.031 350 N CA 1.148 54.071 53.050 -0.213 0.000 0.852 350 N CB -0.397 38.009 38.487 -0.134 0.000 1.018 350 N HN -0.001 nan 8.380 nan 0.000 0.423 351 V N 1.369 121.022 119.914 -0.436 0.000 2.307 351 V HA -0.163 3.957 4.120 0.000 0.000 0.245 351 V C 2.370 178.257 176.094 -0.344 0.000 1.045 351 V CA 1.703 63.718 62.300 -0.474 0.000 1.024 351 V CB -0.997 30.493 31.823 -0.554 0.000 0.651 351 V HN 0.303 nan 8.190 nan 0.000 0.449 352 A N 0.110 122.782 122.820 -0.247 0.000 1.883 352 A HA -0.202 4.118 4.320 0.000 0.000 0.217 352 A C 2.415 179.890 177.584 -0.182 0.000 1.186 352 A CA 2.412 54.348 52.037 -0.168 0.000 0.624 352 A CB -0.849 18.080 19.000 -0.119 0.000 0.822 352 A HN 0.587 nan 8.150 nan 0.000 0.444 353 A N -0.591 122.103 122.820 -0.211 0.000 1.898 353 A HA 0.021 4.341 4.320 0.000 0.000 0.216 353 A C 2.168 179.607 177.584 -0.242 0.000 1.181 353 A CA 1.406 53.319 52.037 -0.207 0.000 0.620 353 A CB -0.555 18.310 19.000 -0.225 0.000 0.819 353 A HN 0.468 nan 8.150 nan 0.000 0.442 354 L N -0.821 120.192 121.223 -0.350 0.000 2.141 354 L HA -0.168 4.173 4.340 0.000 0.000 0.209 354 L C 2.832 179.472 176.870 -0.384 0.000 1.094 354 L CA 1.011 55.574 54.840 -0.462 0.000 0.763 354 L CB -0.399 41.142 42.059 -0.862 0.000 0.908 354 L HN 0.369 nan 8.230 nan 0.000 0.437 355 R N -0.041 120.274 120.500 -0.308 0.000 2.092 355 R HA -0.104 4.236 4.340 0.000 0.000 0.231 355 R C 2.287 178.547 176.300 -0.067 0.000 1.119 355 R CA 0.992 57.028 56.100 -0.108 0.000 0.970 355 R CB -0.320 29.949 30.300 -0.051 0.000 0.864 355 R HN 0.379 nan 8.270 nan 0.000 0.440 356 R N 0.654 121.097 120.500 -0.094 0.000 2.148 356 R HA -0.038 4.302 4.340 0.000 0.000 0.223 356 R C 2.209 178.471 176.300 -0.064 0.000 1.088 356 R CA 1.518 57.577 56.100 -0.069 0.000 0.985 356 R CB -0.024 30.231 30.300 -0.076 0.000 0.880 356 R HN 0.216 nan 8.270 nan 0.000 0.451 357 S N -1.068 114.581 115.700 -0.085 0.000 2.575 357 S HA 0.133 4.603 4.470 0.000 0.000 0.215 357 S C 1.325 175.903 174.600 -0.037 0.000 0.966 357 S CA 0.259 58.418 58.200 -0.069 0.000 0.911 357 S CB 0.819 63.960 63.200 -0.097 0.000 0.780 357 S HN 0.430 nan 8.310 nan 0.000 0.514 358 G N 0.720 109.510 108.800 -0.018 0.000 2.160 358 G HA2 0.073 4.033 3.960 0.000 0.000 0.251 358 G HA3 0.073 4.033 3.960 0.000 0.000 0.251 358 G C 1.062 176.011 174.900 0.083 0.000 1.008 358 G CA 0.302 45.423 45.100 0.035 0.000 0.724 358 G HN 1.880 nan 8.290 nan 0.000 0.514 359 G N -1.697 107.135 108.800 0.054 0.000 2.157 359 G HA2 0.090 4.050 3.960 0.000 0.000 0.239 359 G HA3 0.090 4.050 3.960 0.000 0.000 0.239 359 G C 0.548 175.473 174.900 0.042 0.000 0.982 359 G CA 1.297 46.468 45.100 0.117 0.000 0.650 359 G HN 2.296 nan 8.290 nan 0.000 0.527 360 S N -0.219 115.475 115.700 -0.009 0.000 2.474 360 S HA 0.523 4.993 4.470 0.000 0.000 0.276 360 S C 1.699 176.268 174.600 -0.052 0.000 1.227 360 S CA 0.230 58.419 58.200 -0.018 0.000 1.050 360 S CB 1.616 64.803 63.200 -0.022 0.000 0.939 360 S HN 0.722 nan 8.310 nan 0.000 0.490 361 V N 4.978 124.871 119.914 -0.036 0.000 2.358 361 V HA -0.111 4.009 4.120 0.000 0.000 0.246 361 V C 2.704 178.753 176.094 -0.074 0.000 1.047 361 V CA 2.050 64.317 62.300 -0.056 0.000 1.035 361 V CB -0.892 30.921 31.823 -0.017 0.000 0.658 361 V HN 0.889 nan 8.190 nan 0.000 0.452 362 Q N 0.382 120.152 119.800 -0.050 0.000 2.096 362 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 362 Q C 2.196 178.153 176.000 -0.072 0.000 0.982 362 Q CA 2.173 57.945 55.803 -0.051 0.000 0.850 362 Q CB -0.910 27.809 28.738 -0.031 0.000 0.901 362 Q HN 0.633 nan 8.270 nan 0.000 0.422 363 G N -0.580 108.176 108.800 -0.073 0.000 2.394 363 G HA2 -0.150 3.810 3.960 0.000 0.000 0.215 363 G HA3 -0.150 3.810 3.960 0.000 0.000 0.215 363 G C 1.450 176.277 174.900 -0.122 0.000 1.165 363 G CA 0.802 45.852 45.100 -0.083 0.000 0.784 363 G HN 0.487 nan 8.290 nan 0.000 0.535 364 A N 0.812 123.543 122.820 -0.149 0.000 1.883 364 A HA -0.010 4.310 4.320 0.000 0.000 0.217 364 A C 2.444 179.863 177.584 -0.274 0.000 1.186 364 A CA 1.467 53.379 52.037 -0.209 0.000 0.624 364 A CB -0.559 18.304 19.000 -0.228 0.000 0.822 364 A HN 0.351 nan 8.150 nan 0.000 0.444 365 L N -0.739 120.322 121.223 -0.269 0.000 2.042 365 L HA -0.255 4.085 4.340 0.000 0.000 0.210 365 L C 2.417 179.137 176.870 -0.251 0.000 1.076 365 L CA 1.974 56.610 54.840 -0.341 0.000 0.749 365 L CB -0.591 41.353 42.059 -0.193 0.000 0.893 365 L HN 0.570 nan 8.230 nan 0.000 0.432 366 D N -0.753 119.554 120.400 -0.155 0.000 2.097 366 D HA -0.175 4.465 4.640 0.000 0.000 0.195 366 D C 2.189 178.420 176.300 -0.115 0.000 0.989 366 D CA 1.507 55.444 54.000 -0.106 0.000 0.827 366 D CB 0.175 40.930 40.800 -0.076 0.000 0.966 366 D HN 0.115 nan 8.370 nan 0.000 0.456 367 S N -0.522 115.095 115.700 -0.139 0.000 2.368 367 S HA -0.100 4.370 4.470 0.000 0.000 0.225 367 S C 2.028 176.541 174.600 -0.144 0.000 1.030 367 S CA 0.689 58.813 58.200 -0.127 0.000 0.999 367 S CB -0.307 62.813 63.200 -0.135 0.000 0.844 367 S HN 0.301 nan 8.310 nan 0.000 0.459 368 L N 0.681 121.760 121.223 -0.240 0.000 2.141 368 L HA -0.036 4.304 4.340 0.000 0.000 0.209 368 L C 2.046 178.852 176.870 -0.106 0.000 1.094 368 L CA 0.883 55.558 54.840 -0.274 0.000 0.763 368 L CB -0.408 41.224 42.059 -0.711 0.000 0.908 368 L HN 0.275 nan 8.230 nan 0.000 0.437 369 L N -1.374 119.795 121.223 -0.089 0.000 2.162 369 L HA 0.004 4.344 4.340 0.000 0.000 0.205 369 L C 0.792 177.667 176.870 0.008 0.000 1.086 369 L CA 0.377 55.234 54.840 0.029 0.000 0.778 369 L CB -0.205 41.878 42.059 0.039 0.000 0.928 369 L HN 0.251 nan 8.230 nan 0.000 0.446 370 N N 0.820 119.506 118.700 -0.024 0.000 2.472 370 N HA 0.350 5.091 4.740 0.000 0.000 0.277 370 N C 0.311 175.809 175.510 -0.019 0.000 1.081 370 N CA 0.718 53.757 53.050 -0.019 0.000 0.973 370 N CB 1.401 39.871 38.487 -0.028 0.000 1.105 370 N HN 0.211 nan 8.380 nan 0.000 0.470 371 G N 0.000 108.794 108.800 -0.010 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 45.095 45.100 -0.008 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925