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 2yyr_1_B DATA FIRST_RESID 337 DATA SEQUENCE PVYPCGICTN EVNDDQDAIL CEASCQKWFH RICTGXTETA YGLLTAEASA DATA SEQUENCE VWGCDTCXAD 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 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P C 0.000 177.029 177.300 -0.451 0.000 1.155 337 P CA 0.000 62.943 63.100 -0.262 0.000 0.800 337 P CB 0.000 31.551 31.700 -0.248 0.000 0.726 338 V N 0.928 120.573 119.914 -0.448 0.000 3.688 338 V HA -0.241 3.879 4.120 0.001 0.000 0.524 338 V C -1.383 174.352 176.094 -0.597 0.000 0.682 338 V CA 0.689 62.763 62.300 -0.377 0.000 2.081 338 V CB -0.493 31.227 31.823 -0.172 0.000 2.490 338 V HN 0.344 nan 8.190 nan 0.000 0.515 339 Y N 6.217 126.505 120.300 -0.020 0.000 2.646 339 Y HA 0.530 5.080 4.550 -0.000 0.000 0.334 339 Y C -2.050 173.833 175.900 -0.029 0.000 1.004 339 Y CA -2.265 55.839 58.100 0.006 0.000 1.301 339 Y CB 1.611 40.073 38.460 0.003 0.000 1.093 339 Y HN 0.486 nan 8.280 nan 0.000 0.530 340 P HA 0.018 nan 4.420 nan 0.000 0.271 340 P C -0.030 177.236 177.300 -0.055 0.000 1.216 340 P CA -0.307 62.795 63.100 0.004 0.000 0.771 340 P CB 0.634 32.326 31.700 -0.013 0.000 0.864 341 C N 3.618 122.856 119.300 -0.103 0.000 2.642 341 C HA 0.204 4.665 4.460 0.001 0.000 0.420 341 C C 2.270 177.088 174.990 -0.286 0.000 1.349 341 C CA 0.830 59.714 59.018 -0.223 0.000 1.821 341 C CB -1.226 26.444 27.740 -0.117 0.000 2.637 341 C HN 0.884 nan 8.230 nan 0.000 0.605 342 G N 4.314 112.672 108.800 -0.737 0.000 2.535 342 G HA2 -0.063 3.898 3.960 0.001 0.000 0.218 342 G HA3 -0.063 3.898 3.960 0.001 0.000 0.218 342 G C 1.095 175.888 174.900 -0.178 0.000 1.122 342 G CA 1.014 45.652 45.100 -0.770 0.000 0.769 342 G HN 0.850 nan 8.290 nan 0.000 0.549 343 I N -0.224 120.343 120.570 -0.006 0.000 3.136 343 I HA 0.004 4.174 4.170 0.001 0.000 0.262 343 I C 2.595 178.773 176.117 0.102 0.000 1.132 343 I CA 0.567 61.961 61.300 0.156 0.000 1.450 343 I CB 0.164 38.333 38.000 0.282 0.000 1.315 343 I HN 0.278 nan 8.210 nan 0.000 0.460 344 C N -0.208 119.158 119.300 0.110 0.000 2.696 344 C HA 0.227 4.688 4.460 0.001 0.000 0.264 344 C C 1.949 176.979 174.990 0.068 0.000 1.288 344 C CA 0.330 59.407 59.018 0.097 0.000 1.717 344 C CB -0.957 26.859 27.740 0.127 0.000 1.893 344 C HN 0.748 nan 8.230 nan 0.000 0.577 345 T N -1.954 112.624 114.554 0.040 0.000 7.578 345 T HA -0.242 4.108 4.350 0.001 0.000 0.299 345 T C -0.137 174.587 174.700 0.040 0.000 2.097 345 T CA 1.503 63.613 62.100 0.018 0.000 3.248 345 T CB -2.927 65.950 68.868 0.015 0.000 2.014 345 T HN 0.757 nan 8.240 nan 0.000 1.198 346 N N 1.652 120.407 118.700 0.092 0.000 2.445 346 N HA 0.294 5.035 4.740 0.001 0.000 0.264 346 N C 0.165 175.767 175.510 0.152 0.000 1.227 346 N CA -0.402 52.722 53.050 0.124 0.000 0.963 346 N CB 0.614 39.191 38.487 0.150 0.000 1.188 346 N HN 0.564 nan 8.380 nan 0.000 0.491 347 E N 0.303 120.579 120.200 0.126 0.000 2.414 347 E HA 0.051 4.401 4.350 0.001 0.000 0.263 347 E C -0.649 176.044 176.600 0.156 0.000 1.000 347 E CA 0.142 56.603 56.400 0.102 0.000 0.914 347 E CB 0.785 30.527 29.700 0.070 0.000 0.948 347 E HN 0.165 nan 8.360 nan 0.000 0.444 348 V N 5.657 125.584 119.914 0.023 0.000 2.333 348 V HA 0.172 4.292 4.120 0.001 0.000 0.274 348 V C 0.091 176.155 176.094 -0.050 0.000 1.028 348 V CA -0.690 61.563 62.300 -0.078 0.000 0.851 348 V CB 0.903 32.559 31.823 -0.279 0.000 1.000 348 V HN 0.565 nan 8.190 nan 0.000 0.456 349 N N 2.792 121.498 118.700 0.009 0.000 2.518 349 N HA 0.341 5.082 4.740 0.001 0.000 0.284 349 N C 0.546 176.008 175.510 -0.080 0.000 1.230 349 N CA -0.724 52.306 53.050 -0.033 0.000 0.941 349 N CB 1.326 39.815 38.487 0.004 0.000 1.219 349 N HN 0.426 nan 8.380 nan 0.000 0.560 350 D N 0.134 120.485 120.400 -0.081 0.000 2.218 350 D HA -0.141 4.499 4.640 0.001 0.000 0.204 350 D C 0.337 176.606 176.300 -0.051 0.000 0.976 350 D CA 1.281 55.230 54.000 -0.085 0.000 0.853 350 D CB -0.180 40.580 40.800 -0.067 0.000 0.939 350 D HN 0.648 nan 8.370 nan 0.000 0.481 351 D N -0.648 119.731 120.400 -0.035 0.000 2.352 351 D HA 0.009 4.649 4.640 0.001 0.000 0.236 351 D C -0.097 176.187 176.300 -0.027 0.000 1.148 351 D CA -0.031 53.953 54.000 -0.027 0.000 0.844 351 D CB -0.161 40.625 40.800 -0.024 0.000 0.933 351 D HN 0.069 nan 8.370 nan 0.000 0.507 352 Q N 0.350 120.138 119.800 -0.021 0.000 2.356 352 Q HA 0.274 4.614 4.340 0.001 0.000 0.270 352 Q C -1.267 174.720 176.000 -0.022 0.000 1.058 352 Q CA -1.018 54.780 55.803 -0.008 0.000 0.802 352 Q CB 1.796 30.583 28.738 0.081 0.000 1.303 352 Q HN 0.057 nan 8.270 nan 0.000 0.444 353 D N 1.957 122.291 120.400 -0.110 0.000 2.382 353 D HA 0.317 4.958 4.640 0.001 0.000 0.259 353 D C -0.820 175.394 176.300 -0.144 0.000 1.224 353 D CA 0.503 54.330 54.000 -0.288 0.000 0.894 353 D CB 0.815 41.154 40.800 -0.767 0.000 1.127 353 D HN 0.541 nan 8.370 nan 0.000 0.487 354 A N 3.061 125.941 122.820 0.099 0.000 2.449 354 A HA 0.703 5.024 4.320 0.001 0.000 0.302 354 A C -0.864 177.038 177.584 0.531 0.000 1.048 354 A CA -0.751 51.430 52.037 0.241 0.000 0.708 354 A CB 1.400 20.465 19.000 0.109 0.000 1.274 354 A HN 0.558 nan 8.150 nan 0.000 0.410 355 I N 1.771 122.594 120.570 0.422 0.000 2.545 355 I HA 0.579 4.749 4.170 0.001 0.000 0.292 355 I C -1.486 174.680 176.117 0.082 0.000 1.040 355 I CA -1.185 60.234 61.300 0.198 0.000 1.068 355 I CB 1.677 39.510 38.000 -0.278 0.000 1.251 355 I HN 0.690 nan 8.210 nan 0.000 0.424 356 L N 7.985 129.036 121.223 -0.287 0.000 2.312 356 L HA 0.380 4.720 4.340 0.001 0.000 0.281 356 L C -0.463 176.413 176.870 0.010 0.000 1.070 356 L CA -0.020 54.460 54.840 -0.599 0.000 0.805 356 L CB 1.148 42.491 42.059 -1.192 0.000 1.174 356 L HN 0.768 nan 8.230 nan 0.000 0.434 357 C N 5.521 124.918 119.300 0.161 0.000 2.311 357 C HA 0.226 4.686 4.460 0.001 0.000 0.357 357 C C 1.368 176.353 174.990 -0.009 0.000 1.086 357 C CA -0.362 58.746 59.018 0.149 0.000 1.486 357 C CB -1.503 26.288 27.740 0.085 0.000 1.974 357 C HN 0.988 nan 8.230 nan 0.000 0.508 358 E N 2.677 122.870 120.200 -0.011 0.000 2.427 358 E HA -0.041 4.310 4.350 0.001 0.000 0.196 358 E C 2.122 178.690 176.600 -0.054 0.000 1.028 358 E CA 0.771 57.144 56.400 -0.045 0.000 0.864 358 E CB 0.206 29.887 29.700 -0.031 0.000 0.813 358 E HN 0.928 nan 8.360 nan 0.000 0.514 359 A N 0.613 123.382 122.820 -0.085 0.000 1.933 359 A HA -0.143 4.177 4.320 0.001 0.000 0.218 359 A C 2.084 179.618 177.584 -0.084 0.000 1.175 359 A CA 1.967 53.940 52.037 -0.106 0.000 0.628 359 A CB 0.077 18.966 19.000 -0.184 0.000 0.814 359 A HN 0.210 nan 8.150 nan 0.000 0.444 360 S N -3.453 112.203 115.700 -0.074 0.000 6.019 360 S HA -0.129 4.341 4.470 0.001 0.000 0.113 360 S C 1.831 176.418 174.600 -0.021 0.000 1.136 360 S CA 0.905 59.077 58.200 -0.047 0.000 1.404 360 S CB -0.784 62.385 63.200 -0.053 0.000 2.048 360 S HN 1.157 nan 8.310 nan 0.000 0.602 361 C N 3.193 122.490 119.300 -0.004 0.000 2.410 361 C HA 0.191 4.651 4.460 0.001 0.000 0.281 361 C C 1.439 176.451 174.990 0.037 0.000 1.318 361 C CA 1.597 60.635 59.018 0.032 0.000 1.776 361 C CB -2.062 25.723 27.740 0.075 0.000 1.942 361 C HN 0.779 nan 8.230 nan 0.000 0.508 362 Q N -0.035 119.778 119.800 0.022 0.000 2.494 362 Q HA -0.201 4.139 4.340 0.001 0.000 0.272 362 Q C -0.335 175.641 176.000 -0.040 0.000 1.145 362 Q CA 1.041 56.823 55.803 -0.035 0.000 0.943 362 Q CB -1.274 27.441 28.738 -0.039 0.000 1.338 362 Q HN 0.809 nan 8.270 nan 0.000 0.492 363 K N -0.372 120.075 120.400 0.077 0.000 2.087 363 K HA 0.404 4.724 4.320 0.001 0.000 0.255 363 K C -0.330 176.283 176.600 0.021 0.000 0.988 363 K CA -0.459 55.845 56.287 0.028 0.000 0.915 363 K CB 0.668 33.119 32.500 -0.082 0.000 1.043 363 K HN 0.046 nan 8.250 nan 0.000 0.457 364 W N 1.454 122.750 121.300 -0.007 0.000 2.376 364 W HA 0.315 4.976 4.660 0.001 0.000 0.322 364 W C -0.563 175.861 176.519 -0.158 0.000 1.160 364 W CA -0.230 57.134 57.345 0.032 0.000 1.218 364 W CB 0.605 30.023 29.460 -0.071 0.000 1.205 364 W HN 0.304 nan 8.180 nan 0.000 0.559 365 F N 0.935 121.030 119.950 0.241 0.000 2.547 365 F HA 0.259 4.785 4.527 -0.001 0.000 0.316 365 F C 0.023 175.847 175.800 0.040 0.000 1.121 365 F CA -1.420 56.650 58.000 0.118 0.000 0.911 365 F CB 0.985 40.102 39.000 0.194 0.000 1.179 365 F HN 0.217 nan 8.300 nan 0.000 0.443 366 H N 2.484 121.689 119.070 0.225 0.000 2.848 366 H HA 0.134 4.690 4.556 0.000 0.000 0.341 366 H C 1.429 176.781 175.328 0.039 0.000 1.060 366 H CA 0.018 56.120 56.048 0.089 0.000 1.444 366 H CB 1.082 30.871 29.762 0.045 0.000 1.446 366 H HN 0.517 nan 8.280 nan 0.000 0.583 367 R N 3.274 123.794 120.500 0.034 0.000 2.096 367 R HA -0.173 4.167 4.340 0.001 0.000 0.240 367 R C 1.691 177.967 176.300 -0.040 0.000 1.139 367 R CA 1.729 57.757 56.100 -0.119 0.000 0.952 367 R CB -0.278 29.767 30.300 -0.425 0.000 0.854 367 R HN 0.727 nan 8.270 nan 0.000 0.436 368 I N 0.091 120.648 120.570 -0.023 0.000 2.208 368 I HA -0.371 3.799 4.170 0.001 0.000 0.245 368 I C 2.517 178.663 176.117 0.049 0.000 1.097 368 I CA 1.235 62.529 61.300 -0.010 0.000 1.363 368 I CB -0.302 37.670 38.000 -0.047 0.000 1.051 368 I HN 0.258 nan 8.210 nan 0.000 0.413 369 C N 0.264 119.634 119.300 0.118 0.000 2.435 369 C HA -0.124 4.336 4.460 0.001 0.000 0.279 369 C C 3.061 178.155 174.990 0.173 0.000 1.321 369 C CA 1.499 60.612 59.018 0.159 0.000 1.752 369 C CB -1.440 26.446 27.740 0.242 0.000 1.959 369 C HN 0.627 nan 8.230 nan 0.000 0.500 370 T N -1.671 112.988 114.554 0.174 0.000 3.023 370 T HA 0.372 4.723 4.350 0.001 0.000 0.266 370 T C 1.090 175.865 174.700 0.126 0.000 1.093 370 T CA 1.188 63.396 62.100 0.181 0.000 1.129 370 T CB -0.341 68.617 68.868 0.150 0.000 0.899 370 T HN 1.143 nan 8.240 nan 0.000 0.491 374 E N 0.396 120.614 120.200 0.030 0.000 2.110 374 E HA -0.097 4.253 4.350 0.001 0.000 0.193 374 E C 1.776 178.447 176.600 0.118 0.000 0.988 374 E CA 1.834 58.274 56.400 0.066 0.000 0.804 374 E CB -0.304 29.414 29.700 0.029 0.000 0.745 374 E HN 0.708 nan 8.360 nan 0.000 0.458 375 T N 0.964 115.560 114.554 0.070 0.000 2.708 375 T HA -0.160 4.191 4.350 0.001 0.000 0.266 375 T C 2.028 176.761 174.700 0.056 0.000 1.037 375 T CA 1.293 63.426 62.100 0.056 0.000 1.146 375 T CB -0.228 68.661 68.868 0.035 0.000 0.865 375 T HN 0.255 nan 8.240 nan 0.000 0.435 376 A N 0.463 123.320 122.820 0.061 0.000 1.933 376 A HA -0.086 4.235 4.320 0.001 0.000 0.218 376 A C 2.102 179.715 177.584 0.048 0.000 1.175 376 A CA 1.544 53.611 52.037 0.050 0.000 0.628 376 A CB -0.998 18.034 19.000 0.054 0.000 0.814 376 A HN 0.615 nan 8.150 nan 0.000 0.444 377 Y N 0.816 121.084 120.300 -0.054 0.000 2.181 377 Y HA -0.049 4.501 4.550 0.000 0.000 0.288 377 Y C 2.407 178.278 175.900 -0.048 0.000 1.146 377 Y CA 1.494 59.546 58.100 -0.079 0.000 1.164 377 Y CB -0.749 37.664 38.460 -0.078 0.000 0.982 377 Y HN 0.220 nan 8.280 nan 0.000 0.515 378 G N 1.220 110.023 108.800 0.005 0.000 2.440 378 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 378 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 378 G C 1.674 176.499 174.900 -0.126 0.000 1.154 378 G CA 0.956 46.010 45.100 -0.077 0.000 0.767 378 G HN 0.472 nan 8.290 nan 0.000 0.552 379 L N 0.226 121.404 121.223 -0.075 0.000 2.027 379 L HA 0.069 4.409 4.340 0.001 0.000 0.206 379 L C 2.814 179.630 176.870 -0.091 0.000 1.074 379 L CA 1.437 56.241 54.840 -0.061 0.000 0.745 379 L CB -0.642 41.403 42.059 -0.024 0.000 0.898 379 L HN 0.233 nan 8.230 nan 0.000 0.433 380 L N -0.055 121.096 121.223 -0.120 0.000 2.017 380 L HA -0.230 4.110 4.340 0.001 0.000 0.208 380 L C 2.681 179.449 176.870 -0.171 0.000 1.073 380 L CA 2.024 56.791 54.840 -0.121 0.000 0.745 380 L CB -0.966 41.023 42.059 -0.117 0.000 0.894 380 L HN 0.424 nan 8.230 nan 0.000 0.432 381 T N -2.919 111.442 114.554 -0.321 0.000 2.951 381 T HA -0.035 4.315 4.350 0.001 0.000 0.268 381 T C 1.830 176.431 174.700 -0.165 0.000 1.073 381 T CA 0.836 62.760 62.100 -0.294 0.000 1.134 381 T CB -0.201 68.350 68.868 -0.529 0.000 0.884 381 T HN 0.314 nan 8.240 nan 0.000 0.479 382 A N 1.256 123.988 122.820 -0.147 0.000 1.898 382 A HA 0.210 4.530 4.320 0.001 0.000 0.214 382 A C 1.406 178.957 177.584 -0.056 0.000 1.183 382 A CA 0.485 52.472 52.037 -0.083 0.000 0.622 382 A CB -0.348 18.611 19.000 -0.069 0.000 0.824 382 A HN 0.485 nan 8.150 nan 0.000 0.444 383 E N 0.240 120.406 120.200 -0.056 0.000 2.105 383 E HA 0.554 4.904 4.350 0.001 0.000 0.285 383 E C 0.686 177.269 176.600 -0.028 0.000 1.055 383 E CA 0.368 56.747 56.400 -0.034 0.000 0.843 383 E CB 1.007 30.691 29.700 -0.027 0.000 1.067 383 E HN 0.243 nan 8.360 nan 0.000 0.398 384 A N 3.388 126.196 122.820 -0.020 0.000 2.014 384 A HA -0.075 4.245 4.320 0.001 0.000 0.218 384 A C 1.982 179.561 177.584 -0.009 0.000 1.163 384 A CA 1.234 53.263 52.037 -0.013 0.000 0.652 384 A CB -0.121 18.873 19.000 -0.009 0.000 0.808 384 A HN 0.596 nan 8.150 nan 0.000 0.449 385 S N -0.096 115.599 115.700 -0.008 0.000 2.423 385 S HA 0.163 4.633 4.470 0.001 0.000 0.231 385 S C 1.089 175.687 174.600 -0.002 0.000 1.014 385 S CA 0.710 58.907 58.200 -0.005 0.000 0.965 385 S CB -0.258 62.939 63.200 -0.005 0.000 0.785 385 S HN 0.719 nan 8.310 nan 0.000 0.495 386 A N 2.330 125.150 122.820 -0.001 0.000 2.260 386 A HA 0.579 4.900 4.320 0.001 0.000 0.312 386 A C 0.039 177.637 177.584 0.024 0.000 1.321 386 A CA -0.685 51.358 52.037 0.011 0.000 0.928 386 A CB 0.219 19.225 19.000 0.010 0.000 1.158 386 A HN 0.278 nan 8.150 nan 0.000 0.542 387 V N 0.107 120.041 119.914 0.033 0.000 2.630 387 V HA 0.806 4.927 4.120 0.001 0.000 0.305 387 V C -0.479 175.684 176.094 0.115 0.000 1.046 387 V CA -1.100 61.232 62.300 0.054 0.000 0.934 387 V CB 1.259 33.092 31.823 0.016 0.000 1.003 387 V HN 0.915 nan 8.190 nan 0.000 0.451 388 W N 2.662 123.912 121.300 -0.084 0.000 2.578 388 W HA 0.827 5.490 4.660 0.004 0.000 0.346 388 W C 0.161 176.606 176.519 -0.122 0.000 1.075 388 W CA -0.179 57.109 57.345 -0.095 0.000 1.233 388 W CB 1.904 31.309 29.460 -0.091 0.000 1.358 388 W HN 1.048 nan 8.180 nan 0.000 0.574 389 G N 2.761 110.998 108.800 -0.939 0.000 2.617 389 G HA2 0.503 4.463 3.960 0.001 0.000 0.306 389 G HA3 0.503 4.463 3.960 0.001 0.000 0.306 389 G C -0.671 173.182 174.900 -1.746 0.000 1.360 389 G CA -0.762 43.737 45.100 -1.001 0.000 0.983 389 G HN 1.007 nan 8.290 nan 0.000 0.496 390 C N 1.143 119.547 119.300 -1.493 0.000 2.639 390 C HA 0.397 4.857 4.460 0.001 0.000 0.360 390 C C 1.490 176.104 174.990 -0.627 0.000 1.351 390 C CA -0.418 57.826 59.018 -1.290 0.000 2.408 390 C CB 0.993 28.121 27.740 -1.019 0.000 2.517 390 C HN 0.702 nan 8.230 nan 0.000 0.696 391 D N 0.617 120.798 120.400 -0.364 0.000 2.123 391 D HA -0.098 4.542 4.640 0.001 0.000 0.196 391 D C 2.247 178.464 176.300 -0.138 0.000 0.992 391 D CA 2.201 56.089 54.000 -0.186 0.000 0.833 391 D CB -0.586 40.171 40.800 -0.070 0.000 0.954 391 D HN 0.821 nan 8.370 nan 0.000 0.455 392 T N 0.927 115.420 114.554 -0.102 0.000 2.737 392 T HA -0.088 4.263 4.350 0.001 0.000 0.265 392 T C 1.506 176.154 174.700 -0.087 0.000 1.038 392 T CA 0.552 62.618 62.100 -0.056 0.000 1.144 392 T CB -0.325 68.546 68.868 0.004 0.000 0.866 392 T HN 0.176 nan 8.240 nan 0.000 0.434 396 D N 0.000 120.361 120.400 -0.065 0.000 6.856 396 D HA 0.000 4.640 4.640 0.001 0.000 0.175 396 D CA 0.000 53.968 54.000 -0.052 0.000 0.868 396 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 396 D HN 0.000 nan 8.370 nan 0.000 0.683