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 2i3t_1_D DATA FIRST_RESID 353 DATA SEQUENCE MKPEKIDCNF KLIYCEDEES KGGRLEFSLE EVLAISRNVY KRV 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 353 M HA 0.000 4.480 4.480 0.000 0.000 0.227 353 M C 0.000 176.298 176.300 -0.004 0.000 1.140 353 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 353 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 354 K N 3.535 123.932 120.400 -0.004 0.000 2.258 354 K HA 0.458 4.778 4.320 0.000 0.000 0.264 354 K C -2.151 174.444 176.600 -0.009 0.000 1.007 354 K CA -0.913 55.370 56.287 -0.007 0.000 0.941 354 K CB -0.548 31.947 32.500 -0.007 0.000 0.966 354 K HN 0.232 8.482 8.250 0.000 0.000 0.480 355 P HA -0.046 4.374 4.420 0.000 0.000 0.268 355 P C -0.601 176.688 177.300 -0.020 0.000 1.204 355 P CA -0.126 62.963 63.100 -0.017 0.000 0.768 355 P CB 0.626 32.312 31.700 -0.023 0.000 0.842 356 E N 2.622 122.811 120.200 -0.019 0.000 2.392 356 E HA 0.067 4.417 4.350 0.000 0.000 0.264 356 E C -0.511 176.069 176.600 -0.032 0.000 1.024 356 E CA -0.247 56.143 56.400 -0.017 0.000 0.903 356 E CB 0.524 30.220 29.700 -0.005 0.000 0.963 356 E HN 0.275 8.635 8.360 0.000 0.000 0.432 357 K N 4.472 124.858 120.400 -0.022 0.000 2.274 357 K HA 0.400 4.720 4.320 0.000 0.000 0.262 357 K C -0.728 175.866 176.600 -0.010 0.000 0.961 357 K CA -0.654 55.614 56.287 -0.031 0.000 0.833 357 K CB 1.218 33.705 32.500 -0.022 0.000 1.102 357 K HN 0.508 8.758 8.250 0.000 0.000 0.436 358 I N 1.711 122.272 120.570 -0.015 0.000 2.441 358 I HA 0.065 4.235 4.170 0.000 0.000 0.295 358 I C 0.102 176.255 176.117 0.059 0.000 0.994 358 I CA -0.558 60.770 61.300 0.046 0.000 1.144 358 I CB 1.609 39.675 38.000 0.111 0.000 1.314 358 I HN 0.481 8.691 8.210 0.000 0.000 0.445 359 D N 5.573 126.015 120.400 0.070 0.000 2.801 359 D HA 0.192 4.832 4.640 0.000 0.000 0.232 359 D C -1.150 175.204 176.300 0.089 0.000 1.128 359 D CA 0.301 54.338 54.000 0.062 0.000 1.003 359 D CB 0.016 40.842 40.800 0.043 0.000 1.110 359 D HN 0.447 8.817 8.370 0.000 0.000 0.477 360 C N 2.366 121.747 119.300 0.134 0.000 3.181 360 C HA 0.415 4.875 4.460 0.000 0.000 0.362 360 C C -0.922 174.212 174.990 0.241 0.000 1.125 360 C CA -1.101 58.019 59.018 0.171 0.000 1.265 360 C CB 0.802 28.666 27.740 0.207 0.000 1.632 360 C HN 0.447 8.677 8.230 0.000 0.000 0.525 361 N N 2.798 121.606 118.700 0.180 0.000 2.408 361 N HA 0.426 5.166 4.740 0.000 0.000 0.257 361 N C 0.381 176.083 175.510 0.320 0.000 1.064 361 N CA -0.287 52.882 53.050 0.198 0.000 0.952 361 N CB 0.309 38.853 38.487 0.094 0.000 1.093 361 N HN 0.536 8.916 8.380 0.000 0.000 0.490 362 F N 2.074 122.075 119.950 0.085 0.000 2.407 362 F HA 0.053 4.580 4.527 0.000 0.000 0.299 362 F C 2.058 177.956 175.800 0.164 0.000 1.097 362 F CA 0.577 58.691 58.000 0.190 0.000 1.422 362 F CB -0.131 39.008 39.000 0.232 0.000 1.067 362 F HN 0.507 8.807 8.300 0.000 0.000 0.539 363 K N 0.536 121.093 120.400 0.262 0.000 2.217 363 K HA -0.035 4.285 4.320 0.000 0.000 0.202 363 K C 1.865 178.504 176.600 0.065 0.000 1.051 363 K CA 1.015 57.390 56.287 0.145 0.000 0.952 363 K CB -0.325 32.227 32.500 0.087 0.000 0.736 363 K HN 0.236 8.486 8.250 0.000 0.000 0.453 364 L N 0.435 121.681 121.223 0.038 0.000 2.022 364 L HA -0.042 4.298 4.340 0.000 0.000 0.204 364 L C 2.319 179.136 176.870 -0.088 0.000 1.076 364 L CA 1.383 56.192 54.840 -0.052 0.000 0.749 364 L CB -0.647 41.384 42.059 -0.046 0.000 0.903 364 L HN 0.178 8.408 8.230 0.000 0.000 0.439 365 I N -2.847 117.651 120.570 -0.120 0.000 2.394 365 I HA -0.210 3.960 4.170 0.000 0.000 0.251 365 I C 0.324 176.279 176.117 -0.270 0.000 1.136 365 I CA 1.125 62.269 61.300 -0.259 0.000 1.425 365 I CB -0.367 37.305 38.000 -0.545 0.000 1.079 365 I HN 0.014 8.224 8.210 0.000 0.000 0.425 366 Y N 1.492 121.806 120.300 0.023 0.000 2.593 366 Y HA 0.383 4.933 4.550 -0.000 0.000 0.331 366 Y C -0.022 175.925 175.900 0.079 0.000 0.986 366 Y CA -1.030 57.102 58.100 0.053 0.000 1.262 366 Y CB 1.031 39.494 38.460 0.006 0.000 1.098 366 Y HN 0.085 8.365 8.280 0.000 0.000 0.506 367 C N 3.388 122.839 119.300 0.251 0.000 2.484 367 C HA 0.074 4.534 4.460 0.000 0.000 0.494 367 C C 0.837 175.931 174.990 0.172 0.000 1.052 367 C CA -0.740 58.369 59.018 0.152 0.000 1.307 367 C CB -1.863 25.932 27.740 0.091 0.000 1.464 367 C HN 0.721 8.951 8.230 0.000 0.000 0.564 368 E N 2.494 122.785 120.200 0.152 0.000 2.606 368 E HA -0.029 4.321 4.350 0.000 0.000 0.248 368 E C -0.583 176.069 176.600 0.087 0.000 1.005 368 E CA 0.498 56.965 56.400 0.112 0.000 0.946 368 E CB 0.200 29.949 29.700 0.081 0.000 0.928 368 E HN 0.644 9.004 8.360 0.000 0.000 0.494 369 D N 3.794 124.245 120.400 0.084 0.000 4.478 369 D HA -0.165 4.475 4.640 0.000 0.000 0.238 369 D C -1.053 175.289 176.300 0.070 0.000 1.056 369 D CA 0.845 54.886 54.000 0.068 0.000 1.245 369 D CB -0.237 40.592 40.800 0.047 0.000 0.794 369 D HN 0.536 8.906 8.370 0.000 0.000 0.394 370 E N 1.886 122.137 120.200 0.085 0.000 2.207 370 E HA 0.290 4.640 4.350 0.000 0.000 0.250 370 E C 0.209 176.850 176.600 0.068 0.000 0.890 370 E CA -0.443 56.005 56.400 0.079 0.000 0.749 370 E CB 0.893 30.667 29.700 0.124 0.000 1.193 370 E HN 0.296 8.656 8.360 0.000 0.000 0.423 371 E N 0.047 120.275 120.200 0.047 0.000 4.310 371 E HA -0.195 4.155 4.350 0.000 0.000 0.198 371 E C -0.657 175.965 176.600 0.037 0.000 1.405 371 E CA 0.829 57.253 56.400 0.040 0.000 2.225 371 E CB -1.048 28.680 29.700 0.046 0.000 2.070 371 E HN 0.520 8.880 8.360 0.000 0.000 0.518 372 S N 0.851 116.571 115.700 0.033 0.000 3.494 372 S HA -0.241 4.229 4.470 0.000 0.000 0.161 372 S C 0.484 175.100 174.600 0.027 0.000 0.413 372 S CA 1.652 59.869 58.200 0.028 0.000 1.399 372 S CB -0.951 62.267 63.200 0.029 0.000 1.004 372 S HN 0.538 8.848 8.310 0.000 0.000 0.280 373 K N 0.204 120.618 120.400 0.024 0.000 3.010 373 K HA -0.227 4.093 4.320 0.000 0.000 0.255 373 K C 1.159 177.775 176.600 0.026 0.000 0.929 373 K CA 1.104 57.405 56.287 0.022 0.000 0.687 373 K CB -1.728 30.782 32.500 0.018 0.000 1.304 373 K HN 1.122 9.372 8.250 0.000 0.000 0.479 374 G N -1.680 107.140 108.800 0.033 0.000 2.582 374 G HA2 -0.082 3.878 3.960 0.000 0.000 0.369 374 G HA3 -0.082 3.878 3.960 0.000 0.000 0.369 374 G C 1.114 176.037 174.900 0.038 0.000 1.370 374 G CA 1.098 46.223 45.100 0.042 0.000 0.955 374 G HN 1.504 9.794 8.290 0.000 0.000 0.525 375 G N -2.089 106.735 108.800 0.040 0.000 4.220 375 G HA2 0.446 4.406 3.960 0.000 0.000 0.197 375 G HA3 0.446 4.406 3.960 0.000 0.000 0.197 375 G C 0.107 175.030 174.900 0.039 0.000 1.518 375 G CA 0.926 46.046 45.100 0.033 0.000 0.955 375 G HN 2.198 10.488 8.290 0.000 0.000 0.353 376 R N -1.025 119.507 120.500 0.054 0.000 3.197 376 R HA 0.685 5.025 4.340 0.000 0.000 0.261 376 R C -2.104 174.247 176.300 0.085 0.000 1.015 376 R CA -0.928 55.212 56.100 0.068 0.000 0.949 376 R CB 0.339 30.667 30.300 0.046 0.000 1.256 376 R HN 0.562 8.832 8.270 0.000 0.000 0.514 377 L N 1.835 123.137 121.223 0.131 0.000 2.753 377 L HA 0.344 4.684 4.340 0.000 0.000 0.259 377 L C -0.892 176.068 176.870 0.150 0.000 0.958 377 L CA -0.528 54.389 54.840 0.128 0.000 0.955 377 L CB 2.203 44.431 42.059 0.282 0.000 1.317 377 L HN 0.739 8.969 8.230 0.000 0.000 0.436 378 E N 2.686 122.836 120.200 -0.085 0.000 2.277 378 E HA 0.560 4.910 4.350 0.000 0.000 0.274 378 E C -1.588 174.714 176.600 -0.496 0.000 1.022 378 E CA -0.445 55.871 56.400 -0.139 0.000 0.853 378 E CB 2.156 31.784 29.700 -0.120 0.000 1.086 378 E HN 0.212 8.572 8.360 0.000 0.000 0.397 379 F N 0.542 120.373 119.950 -0.199 0.000 2.585 379 F HA 0.111 4.638 4.527 -0.000 0.000 0.319 379 F C 0.367 176.038 175.800 -0.214 0.000 1.165 379 F CA -0.826 57.065 58.000 -0.181 0.000 0.949 379 F CB 1.652 40.531 39.000 -0.203 0.000 1.218 379 F HN 0.239 8.539 8.300 0.000 0.000 0.453 380 S N 2.923 118.604 115.700 -0.032 0.000 2.603 380 S HA 0.417 4.887 4.470 0.000 0.000 0.268 380 S C 1.267 175.848 174.600 -0.031 0.000 1.317 380 S CA -0.819 57.344 58.200 -0.061 0.000 1.012 380 S CB 0.896 64.069 63.200 -0.045 0.000 0.926 380 S HN 0.693 9.003 8.310 0.000 0.000 0.539 381 L N 0.911 122.105 121.223 -0.049 0.000 1.991 381 L HA -0.227 4.113 4.340 0.000 0.000 0.221 381 L C 2.811 179.672 176.870 -0.014 0.000 1.079 381 L CA 1.872 56.691 54.840 -0.035 0.000 0.778 381 L CB -1.072 40.970 42.059 -0.028 0.000 0.893 381 L HN 0.714 8.944 8.230 0.000 0.000 0.437 382 E N 0.871 121.070 120.200 -0.001 0.000 2.055 382 E HA -0.302 4.048 4.350 0.000 0.000 0.209 382 E C 1.844 178.469 176.600 0.042 0.000 1.036 382 E CA 2.230 58.642 56.400 0.020 0.000 0.849 382 E CB -0.777 28.939 29.700 0.026 0.000 0.767 382 E HN 0.760 9.120 8.360 0.000 0.000 0.461 383 E N 1.227 121.467 120.200 0.068 0.000 2.110 383 E HA -0.110 4.240 4.350 0.000 0.000 0.193 383 E C 2.320 178.896 176.600 -0.040 0.000 0.988 383 E CA 1.277 57.744 56.400 0.111 0.000 0.804 383 E CB -0.491 29.340 29.700 0.219 0.000 0.745 383 E HN 0.050 8.410 8.360 0.000 0.000 0.458 384 V N 1.869 121.752 119.914 -0.052 0.000 2.453 384 V HA -0.253 3.867 4.120 0.000 0.000 0.252 384 V C 2.384 178.420 176.094 -0.096 0.000 1.068 384 V CA 1.616 63.840 62.300 -0.127 0.000 1.070 384 V CB -0.475 31.289 31.823 -0.099 0.000 0.664 384 V HN 0.350 8.540 8.190 0.000 0.000 0.461 385 L N -0.315 120.885 121.223 -0.039 0.000 2.044 385 L HA -0.092 4.248 4.340 0.000 0.000 0.205 385 L C 2.603 179.475 176.870 0.003 0.000 1.075 385 L CA 1.627 56.457 54.840 -0.017 0.000 0.747 385 L CB -0.555 41.504 42.059 0.000 0.000 0.903 385 L HN 0.353 8.583 8.230 0.000 0.000 0.435 386 A N 0.408 123.252 122.820 0.040 0.000 1.917 386 A HA -0.257 4.063 4.320 0.000 0.000 0.219 386 A C 2.071 179.705 177.584 0.083 0.000 1.182 386 A CA 2.040 54.136 52.037 0.099 0.000 0.633 386 A CB -0.772 18.360 19.000 0.219 0.000 0.819 386 A HN 0.520 8.670 8.150 0.000 0.000 0.448 387 I N -0.844 119.722 120.570 -0.006 0.000 2.233 387 I HA -0.199 3.971 4.170 0.000 0.000 0.243 387 I C 2.834 178.921 176.117 -0.050 0.000 1.093 387 I CA 1.311 62.573 61.300 -0.063 0.000 1.380 387 I CB -0.384 37.456 38.000 -0.267 0.000 1.067 387 I HN 0.459 8.669 8.210 0.000 0.000 0.413 388 S N 1.109 116.773 115.700 -0.060 0.000 2.368 388 S HA -0.187 4.283 4.470 0.000 0.000 0.226 388 S C 1.647 176.236 174.600 -0.019 0.000 1.044 388 S CA 1.228 59.401 58.200 -0.045 0.000 1.062 388 S CB -0.098 63.078 63.200 -0.039 0.000 0.931 388 S HN 0.251 8.561 8.310 0.000 0.000 0.440 389 R N 0.589 121.088 120.500 -0.002 0.000 2.900 389 R HA 0.256 4.596 4.340 0.000 0.000 0.198 389 R C 0.417 176.728 176.300 0.019 0.000 1.053 389 R CA -0.112 55.993 56.100 0.009 0.000 1.132 389 R CB -0.110 30.200 30.300 0.016 0.000 1.041 389 R HN 0.364 8.634 8.270 0.000 0.000 0.499 390 N N 0.790 119.507 118.700 0.029 0.000 2.642 390 N HA 0.107 4.847 4.740 0.000 0.000 0.308 390 N C -0.695 174.847 175.510 0.054 0.000 1.914 390 N CA 0.116 53.189 53.050 0.039 0.000 0.893 390 N CB 0.956 39.458 38.487 0.025 0.000 1.322 390 N HN 0.341 8.721 8.380 0.000 0.000 0.490 391 V N -1.101 118.860 119.914 0.077 0.000 2.967 391 V HA 0.239 4.359 4.120 0.000 0.000 0.364 391 V C 0.853 177.020 176.094 0.121 0.000 1.373 391 V CA -0.511 61.835 62.300 0.076 0.000 1.193 391 V CB -0.882 30.972 31.823 0.051 0.000 1.236 391 V HN 0.186 8.376 8.190 0.000 0.000 0.582 392 Y N 2.115 122.425 120.300 0.018 0.000 2.231 392 Y HA 0.368 4.918 4.550 0.000 0.000 0.294 392 Y C 1.239 177.157 175.900 0.031 0.000 1.120 392 Y CA 0.908 59.026 58.100 0.031 0.000 1.141 392 Y CB 0.363 38.851 38.460 0.047 0.000 1.022 392 Y HN 0.224 8.504 8.280 0.000 0.000 0.523 393 K N 2.205 122.615 120.400 0.017 0.000 2.201 393 K HA 0.156 4.476 4.320 0.000 0.000 0.278 393 K C 0.124 176.691 176.600 -0.054 0.000 1.027 393 K CA -0.709 55.529 56.287 -0.082 0.000 0.909 393 K CB 1.229 33.745 32.500 0.026 0.000 1.062 393 K HN 0.100 8.350 8.250 0.000 0.000 0.465 394 R N 2.063 122.512 120.500 -0.083 0.000 2.863 394 R HA 0.050 4.390 4.340 0.000 0.000 0.273 394 R C -0.087 176.198 176.300 -0.025 0.000 1.057 394 R CA 0.228 56.297 56.100 -0.051 0.000 1.191 394 R CB 0.295 30.560 30.300 -0.059 0.000 1.104 394 R HN 0.456 8.726 8.270 0.000 0.000 0.519 395 V N 0.000 119.904 119.914 -0.017 0.000 2.409 395 V HA 0.000 4.120 4.120 0.000 0.000 0.244 395 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 395 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 395 V HN 0.000 8.190 8.190 0.000 0.000 0.556