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_F DATA FIRST_RESID 327 DATA SEQUENCE DPEERYEHQL RQLNDMGFFD FDRNVAALRR SGGSVQGALD SLLN 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 327 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 327 D C 0.000 176.317 176.300 0.028 0.000 2.045 327 D CA 0.000 54.004 54.000 0.007 0.000 0.868 327 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 328 P HA -0.129 4.291 4.420 -0.000 0.000 0.220 328 P C 1.074 178.484 177.300 0.184 0.000 1.148 328 P CA 0.874 64.042 63.100 0.113 0.000 0.803 328 P CB 0.657 32.524 31.700 0.279 0.000 0.782 329 E N 0.482 120.830 120.200 0.246 0.000 2.058 329 E HA -0.191 4.159 4.350 0.000 0.000 0.194 329 E C 2.090 178.736 176.600 0.078 0.000 0.997 329 E CA 1.266 57.796 56.400 0.216 0.000 0.801 329 E CB -0.130 29.650 29.700 0.133 0.000 0.746 329 E HN 0.529 8.889 8.360 -0.000 0.000 0.450 330 E N 0.369 120.575 120.200 0.009 0.000 2.028 330 E HA -0.151 4.200 4.350 0.000 0.000 0.191 330 E C 2.225 178.750 176.600 -0.125 0.000 0.988 330 E CA 0.529 56.895 56.400 -0.056 0.000 0.799 330 E CB -0.071 29.596 29.700 -0.055 0.000 0.755 330 E HN 0.065 8.425 8.360 -0.000 0.000 0.447 331 R N 0.119 120.506 120.500 -0.190 0.000 2.091 331 R HA -0.133 4.207 4.340 0.000 0.000 0.238 331 R C 0.810 176.864 176.300 -0.409 0.000 1.136 331 R CA 1.359 57.236 56.100 -0.372 0.000 0.959 331 R CB 0.014 29.954 30.300 -0.601 0.000 0.856 331 R HN 0.286 8.556 8.270 -0.000 0.000 0.437 332 Y N -0.209 120.074 120.300 -0.028 0.000 2.708 332 Y HA 0.158 4.708 4.550 0.000 0.000 0.287 332 Y C 1.517 177.402 175.900 -0.024 0.000 1.145 332 Y CA -0.533 57.552 58.100 -0.026 0.000 1.249 332 Y CB 0.435 38.881 38.460 -0.024 0.000 1.152 332 Y HN 0.183 8.463 8.280 -0.000 0.000 0.532 333 E N 0.297 120.495 120.200 -0.004 0.000 2.038 333 E HA -0.247 4.103 4.350 0.000 0.000 0.195 333 E C 1.381 178.005 176.600 0.041 0.000 1.000 333 E CA 1.661 58.043 56.400 -0.030 0.000 0.803 333 E CB 0.082 29.673 29.700 -0.182 0.000 0.750 333 E HN 0.590 8.950 8.360 -0.000 0.000 0.448 334 H N 0.098 119.223 119.070 0.092 0.000 2.389 334 H HA -0.073 4.483 4.556 0.000 0.000 0.299 334 H C 2.199 177.575 175.328 0.080 0.000 1.081 334 H CA 1.440 57.533 56.048 0.075 0.000 1.345 334 H CB -0.208 29.590 29.762 0.059 0.000 1.393 334 H HN 0.276 8.556 8.280 -0.000 0.000 0.520 335 Q N 0.229 120.153 119.800 0.206 0.000 2.123 335 Q HA 0.007 4.347 4.340 0.000 0.000 0.199 335 Q C 2.610 178.669 176.000 0.098 0.000 0.966 335 Q CA 0.578 56.458 55.803 0.128 0.000 0.845 335 Q CB -0.076 28.724 28.738 0.103 0.000 0.907 335 Q HN 0.336 8.606 8.270 -0.000 0.000 0.439 336 L N 0.027 121.326 121.223 0.127 0.000 2.083 336 L HA -0.164 4.176 4.340 0.000 0.000 0.209 336 L C 2.602 179.562 176.870 0.151 0.000 1.083 336 L CA 0.949 55.870 54.840 0.135 0.000 0.752 336 L CB -0.315 41.856 42.059 0.187 0.000 0.899 336 L HN 0.202 8.432 8.230 -0.000 0.000 0.433 337 R N 0.145 120.736 120.500 0.152 0.000 2.083 337 R HA -0.198 4.142 4.340 0.000 0.000 0.237 337 R C 2.240 178.620 176.300 0.133 0.000 1.137 337 R CA 1.834 58.022 56.100 0.146 0.000 0.951 337 R CB -0.327 30.064 30.300 0.152 0.000 0.851 337 R HN 0.479 8.749 8.270 -0.000 0.000 0.434 338 Q N 0.065 119.935 119.800 0.116 0.000 2.050 338 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 338 Q C 2.336 178.400 176.000 0.107 0.000 0.980 338 Q CA 1.563 57.423 55.803 0.095 0.000 0.840 338 Q CB -0.107 28.673 28.738 0.070 0.000 0.898 338 Q HN 0.322 8.592 8.270 -0.000 0.000 0.424 339 L N 0.617 121.901 121.223 0.102 0.000 2.046 339 L HA -0.222 4.118 4.340 0.000 0.000 0.208 339 L C 2.090 179.086 176.870 0.209 0.000 1.077 339 L CA 0.952 55.870 54.840 0.130 0.000 0.747 339 L CB -0.515 41.576 42.059 0.053 0.000 0.896 339 L HN 0.330 8.560 8.230 -0.000 0.000 0.432 340 N N -0.160 118.663 118.700 0.206 0.000 2.188 340 N HA -0.168 4.572 4.740 0.000 0.000 0.184 340 N C 1.248 176.917 175.510 0.265 0.000 1.018 340 N CA 1.283 54.507 53.050 0.289 0.000 0.858 340 N CB -0.153 38.538 38.487 0.341 0.000 0.989 340 N HN 0.328 8.708 8.380 -0.000 0.000 0.426 341 D N 0.712 121.224 120.400 0.186 0.000 2.263 341 D HA -0.051 4.589 4.640 0.000 0.000 0.208 341 D C 1.408 177.768 176.300 0.099 0.000 0.971 341 D CA 0.773 54.859 54.000 0.142 0.000 0.867 341 D CB -0.007 40.858 40.800 0.107 0.000 0.929 341 D HN 0.324 8.694 8.370 -0.000 0.000 0.492 342 M N -1.248 118.410 119.600 0.097 0.000 2.431 342 M HA 0.201 4.681 4.480 0.000 0.000 0.237 342 M C 0.935 177.132 176.300 -0.172 0.000 1.130 342 M CA 0.204 55.544 55.300 0.066 0.000 1.002 342 M CB 1.054 33.791 32.600 0.229 0.000 1.524 342 M HN 0.062 8.352 8.290 -0.000 0.000 0.482 343 G N 0.899 109.494 108.800 -0.340 0.000 2.141 343 G HA2 -0.242 3.718 3.960 0.000 0.000 0.231 343 G HA3 -0.242 3.718 3.960 0.000 0.000 0.231 343 G C -0.249 173.779 174.900 -1.454 0.000 0.984 343 G CA -0.547 43.994 45.100 -0.932 0.000 0.660 343 G HN 0.420 8.710 8.290 -0.000 0.000 0.525 344 F N 0.852 120.407 119.950 -0.658 0.000 2.303 344 F HA 0.614 5.141 4.527 0.000 0.000 0.368 344 F C 1.154 176.805 175.800 -0.248 0.000 1.105 344 F CA -0.952 56.794 58.000 -0.423 0.000 1.153 344 F CB 0.454 39.338 39.000 -0.193 0.000 1.362 344 F HN 0.038 8.338 8.300 -0.000 0.000 0.511 345 F N -1.034 118.995 119.950 0.133 0.000 2.656 345 F HA 0.029 4.556 4.527 0.000 0.000 0.291 345 F C 1.341 177.222 175.800 0.135 0.000 1.122 345 F CA -0.439 57.628 58.000 0.111 0.000 1.427 345 F CB 0.257 39.292 39.000 0.059 0.000 1.125 345 F HN 0.237 8.537 8.300 -0.000 0.000 0.583 346 D N 1.456 122.021 120.400 0.276 0.000 2.363 346 D HA -0.111 4.529 4.640 0.000 0.000 0.263 346 D C 0.832 177.257 176.300 0.207 0.000 1.258 346 D CA 0.130 54.260 54.000 0.217 0.000 0.907 346 D CB 0.524 41.412 40.800 0.147 0.000 1.107 346 D HN 0.148 8.518 8.370 -0.000 0.000 0.495 347 F N 4.513 124.520 119.950 0.094 0.000 2.102 347 F HA -0.207 4.320 4.527 0.000 0.000 0.298 347 F C 1.612 177.441 175.800 0.047 0.000 1.105 347 F CA 1.439 59.482 58.000 0.073 0.000 1.239 347 F CB 0.174 39.214 39.000 0.066 0.000 0.991 347 F HN 0.321 8.621 8.300 -0.000 0.000 0.474 348 D N 0.105 120.548 120.400 0.071 0.000 2.117 348 D HA -0.151 4.489 4.640 0.000 0.000 0.197 348 D C 2.426 178.655 176.300 -0.119 0.000 0.987 348 D CA 1.374 55.343 54.000 -0.051 0.000 0.829 348 D CB -0.330 40.516 40.800 0.077 0.000 0.961 348 D HN 0.317 8.687 8.370 -0.000 0.000 0.460 349 R N 0.220 120.689 120.500 -0.052 0.000 2.092 349 R HA -0.030 4.310 4.340 0.000 0.000 0.231 349 R C 1.936 178.160 176.300 -0.127 0.000 1.119 349 R CA 0.825 56.887 56.100 -0.063 0.000 0.970 349 R CB -0.076 30.221 30.300 -0.005 0.000 0.864 349 R HN 0.120 8.390 8.270 -0.000 0.000 0.440 350 N N 0.099 118.714 118.700 -0.141 0.000 2.084 350 N HA -0.129 4.611 4.740 0.000 0.000 0.190 350 N C 1.777 177.097 175.510 -0.317 0.000 1.030 350 N CA 1.152 54.085 53.050 -0.195 0.000 0.849 350 N CB -0.364 38.049 38.487 -0.122 0.000 1.012 350 N HN -0.009 8.371 8.380 -0.000 0.000 0.423 351 V N 1.293 120.952 119.914 -0.425 0.000 2.358 351 V HA -0.150 3.970 4.120 0.000 0.000 0.246 351 V C 2.359 178.254 176.094 -0.332 0.000 1.047 351 V CA 1.669 63.694 62.300 -0.459 0.000 1.035 351 V CB -1.035 30.465 31.823 -0.539 0.000 0.658 351 V HN 0.299 8.489 8.190 -0.000 0.000 0.452 352 A N 0.249 122.927 122.820 -0.236 0.000 1.892 352 A HA -0.213 4.107 4.320 0.000 0.000 0.218 352 A C 2.433 179.911 177.584 -0.175 0.000 1.188 352 A CA 2.446 54.387 52.037 -0.160 0.000 0.631 352 A CB -0.896 18.038 19.000 -0.111 0.000 0.822 352 A HN 0.589 8.739 8.150 -0.000 0.000 0.447 353 A N -0.657 122.043 122.820 -0.199 0.000 1.902 353 A HA -0.009 4.311 4.320 0.000 0.000 0.217 353 A C 2.180 179.622 177.584 -0.237 0.000 1.181 353 A CA 1.488 53.407 52.037 -0.197 0.000 0.623 353 A CB -0.552 18.323 19.000 -0.208 0.000 0.818 353 A HN 0.474 8.624 8.150 -0.000 0.000 0.443 354 L N -1.050 119.962 121.223 -0.350 0.000 2.141 354 L HA -0.142 4.198 4.340 0.000 0.000 0.209 354 L C 2.837 179.466 176.870 -0.401 0.000 1.094 354 L CA 1.028 55.581 54.840 -0.477 0.000 0.763 354 L CB -0.347 41.174 42.059 -0.896 0.000 0.908 354 L HN 0.361 8.591 8.230 -0.000 0.000 0.437 355 R N -0.249 120.061 120.500 -0.316 0.000 2.092 355 R HA -0.102 4.238 4.340 0.000 0.000 0.231 355 R C 2.317 178.575 176.300 -0.070 0.000 1.119 355 R CA 1.009 57.043 56.100 -0.110 0.000 0.970 355 R CB -0.242 30.028 30.300 -0.051 0.000 0.864 355 R HN 0.343 8.613 8.270 -0.000 0.000 0.440 356 R N 0.433 120.875 120.500 -0.096 0.000 2.148 356 R HA -0.036 4.304 4.340 0.000 0.000 0.223 356 R C 2.146 178.407 176.300 -0.065 0.000 1.088 356 R CA 1.537 57.596 56.100 -0.069 0.000 0.985 356 R CB 0.010 30.265 30.300 -0.075 0.000 0.880 356 R HN 0.215 8.485 8.270 -0.000 0.000 0.451 357 S N -1.127 114.520 115.700 -0.088 0.000 2.556 357 S HA 0.151 4.622 4.470 0.000 0.000 0.216 357 S C 1.306 175.881 174.600 -0.042 0.000 0.970 357 S CA 0.221 58.378 58.200 -0.072 0.000 0.912 357 S CB 0.894 64.035 63.200 -0.099 0.000 0.790 357 S HN 0.433 8.743 8.310 -0.000 0.000 0.504 358 G N 0.769 109.555 108.800 -0.024 0.000 2.153 358 G HA2 0.076 4.036 3.960 0.000 0.000 0.252 358 G HA3 0.076 4.036 3.960 0.000 0.000 0.252 358 G C 1.031 175.976 174.900 0.075 0.000 0.994 358 G CA 0.256 45.373 45.100 0.029 0.000 0.698 358 G HN 1.879 10.169 8.290 -0.000 0.000 0.521 359 G N -1.698 107.124 108.800 0.037 0.000 2.141 359 G HA2 0.079 4.039 3.960 0.000 0.000 0.231 359 G HA3 0.079 4.039 3.960 0.000 0.000 0.231 359 G C 0.454 175.372 174.900 0.030 0.000 0.984 359 G CA 1.219 46.374 45.100 0.093 0.000 0.660 359 G HN 2.174 10.464 8.290 -0.000 0.000 0.525 360 S N -0.281 115.408 115.700 -0.018 0.000 2.474 360 S HA 0.503 4.973 4.470 0.000 0.000 0.276 360 S C 1.749 176.313 174.600 -0.060 0.000 1.227 360 S CA 0.156 58.341 58.200 -0.025 0.000 1.050 360 S CB 1.424 64.608 63.200 -0.027 0.000 0.939 360 S HN 0.688 8.998 8.310 -0.000 0.000 0.490 361 V N 5.937 125.825 119.914 -0.043 0.000 2.358 361 V HA -0.163 3.957 4.120 0.000 0.000 0.246 361 V C 2.529 178.570 176.094 -0.089 0.000 1.047 361 V CA 1.872 64.131 62.300 -0.067 0.000 1.035 361 V CB -0.846 30.960 31.823 -0.029 0.000 0.658 361 V HN 0.878 9.068 8.190 -0.000 0.000 0.452 362 Q N 0.132 119.894 119.800 -0.062 0.000 2.077 362 Q HA -0.187 4.154 4.340 0.000 0.000 0.206 362 Q C 2.381 178.330 176.000 -0.085 0.000 0.989 362 Q CA 1.963 57.728 55.803 -0.064 0.000 0.853 362 Q CB -0.615 28.098 28.738 -0.041 0.000 0.907 362 Q HN 0.713 8.983 8.270 -0.000 0.000 0.418 363 G N 0.419 109.170 108.800 -0.081 0.000 2.404 363 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 363 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 363 G C 1.502 176.327 174.900 -0.125 0.000 1.174 363 G CA 0.787 45.834 45.100 -0.088 0.000 0.780 363 G HN 0.424 8.714 8.290 -0.000 0.000 0.537 364 A N 0.734 123.463 122.820 -0.152 0.000 1.883 364 A HA 0.009 4.329 4.320 0.000 0.000 0.217 364 A C 2.446 179.870 177.584 -0.268 0.000 1.186 364 A CA 1.447 53.361 52.037 -0.205 0.000 0.624 364 A CB -0.532 18.334 19.000 -0.223 0.000 0.822 364 A HN 0.351 8.501 8.150 -0.000 0.000 0.444 365 L N -0.699 120.355 121.223 -0.281 0.000 2.079 365 L HA -0.237 4.103 4.340 0.000 0.000 0.210 365 L C 2.410 179.116 176.870 -0.273 0.000 1.081 365 L CA 1.837 56.451 54.840 -0.377 0.000 0.752 365 L CB -0.541 41.358 42.059 -0.267 0.000 0.896 365 L HN 0.505 8.735 8.230 -0.000 0.000 0.433 366 D N -0.448 119.851 120.400 -0.169 0.000 2.097 366 D HA -0.190 4.450 4.640 0.000 0.000 0.195 366 D C 2.266 178.498 176.300 -0.114 0.000 0.989 366 D CA 1.561 55.493 54.000 -0.114 0.000 0.827 366 D CB 0.092 40.843 40.800 -0.082 0.000 0.966 366 D HN 0.319 8.689 8.370 -0.000 0.000 0.456 367 S N -0.349 115.271 115.700 -0.132 0.000 2.382 367 S HA -0.135 4.335 4.470 0.000 0.000 0.228 367 S C 2.270 176.796 174.600 -0.123 0.000 1.027 367 S CA 0.745 58.876 58.200 -0.115 0.000 0.991 367 S CB -0.780 62.349 63.200 -0.118 0.000 0.823 367 S HN 0.343 8.653 8.310 -0.000 0.000 0.469 368 L N 0.411 121.513 121.223 -0.201 0.000 2.141 368 L HA 0.060 4.400 4.340 0.000 0.000 0.209 368 L C 2.483 179.314 176.870 -0.065 0.000 1.094 368 L CA 0.939 55.659 54.840 -0.199 0.000 0.763 368 L CB -0.466 41.286 42.059 -0.511 0.000 0.908 368 L HN 0.296 8.526 8.230 -0.000 0.000 0.437 369 L N -1.177 119.999 121.223 -0.078 0.000 2.162 369 L HA 0.004 4.344 4.340 0.000 0.000 0.205 369 L C 0.810 177.685 176.870 0.008 0.000 1.086 369 L CA 0.253 55.107 54.840 0.023 0.000 0.778 369 L CB -0.206 41.865 42.059 0.021 0.000 0.928 369 L HN 0.295 8.525 8.230 -0.000 0.000 0.446 370 N N 0.000 118.687 118.700 -0.022 0.000 0.000 370 N HA 0.000 4.740 4.740 0.000 0.000 0.000 370 N CA 0.000 53.039 53.050 -0.018 0.000 0.000 370 N CB 0.000 38.471 38.487 -0.027 0.000 0.000 370 N HN 0.000 8.380 8.380 -0.000 0.000 0.000