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 2wqj_1_V DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILMKLK ESLELMEL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 353 D C 0.000 176.326 176.300 0.044 0.000 2.045 353 D CA 0.000 54.017 54.000 0.028 0.000 0.868 353 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 354 T N 0.566 115.093 114.554 -0.044 0.000 2.806 354 T HA 0.526 4.876 4.350 0.000 0.000 0.290 354 T C -0.927 173.646 174.700 -0.212 0.000 0.966 354 T CA -0.077 61.971 62.100 -0.086 0.000 1.060 354 T CB 0.138 68.943 68.868 -0.105 0.000 0.927 354 T HN 0.223 nan 8.240 nan 0.000 0.485 355 Y N 0.935 121.057 120.300 -0.298 0.000 2.549 355 Y HA 0.544 5.094 4.550 0.000 0.000 0.339 355 Y C -0.706 174.890 175.900 -0.507 0.000 1.053 355 Y CA -1.182 56.783 58.100 -0.224 0.000 1.105 355 Y CB 1.553 39.954 38.460 -0.098 0.000 1.258 355 Y HN 0.570 nan 8.280 nan 0.000 0.478 356 Y N 2.169 122.579 120.300 0.183 0.000 2.326 356 Y HA 0.426 4.976 4.550 0.000 0.000 0.329 356 Y C -0.684 175.292 175.900 0.127 0.000 0.973 356 Y CA -0.692 57.483 58.100 0.126 0.000 1.162 356 Y CB 1.463 39.968 38.460 0.074 0.000 1.147 356 Y HN 0.364 nan 8.280 nan 0.000 0.456 357 L N 4.651 125.999 121.223 0.209 0.000 2.257 357 L HA 0.390 4.730 4.340 0.000 0.000 0.290 357 L C -0.098 176.874 176.870 0.169 0.000 1.044 357 L CA -0.517 54.416 54.840 0.155 0.000 0.810 357 L CB 0.958 43.073 42.059 0.094 0.000 1.193 357 L HN 0.668 nan 8.230 nan 0.000 0.425 358 Q N 3.838 123.721 119.800 0.137 0.000 2.297 358 Q HA 0.324 4.664 4.340 0.000 0.000 0.267 358 Q C -1.576 174.489 176.000 0.108 0.000 1.006 358 Q CA -0.246 55.625 55.803 0.113 0.000 0.896 358 Q CB 1.068 29.853 28.738 0.079 0.000 1.186 358 Q HN 0.534 nan 8.270 nan 0.000 0.392 359 V N 3.042 123.028 119.914 0.121 0.000 2.525 359 V HA 0.558 4.678 4.120 0.000 0.000 0.299 359 V C -0.027 176.119 176.094 0.087 0.000 1.034 359 V CA -0.685 61.691 62.300 0.126 0.000 0.863 359 V CB 1.393 33.345 31.823 0.215 0.000 0.999 359 V HN 0.866 nan 8.190 nan 0.000 0.423 360 R N 2.340 122.878 120.500 0.063 0.000 2.308 360 R HA 0.775 5.116 4.340 0.000 0.000 0.305 360 R C 0.685 177.013 176.300 0.046 0.000 1.053 360 R CA 0.222 56.345 56.100 0.039 0.000 0.957 360 R CB 0.679 30.996 30.300 0.028 0.000 1.022 360 R HN 2.468 nan 8.270 nan 0.000 0.461 361 G N 1.024 109.843 108.800 0.030 0.000 2.879 361 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 361 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 361 G C 0.535 175.476 174.900 0.068 0.000 1.115 361 G CA 0.194 45.316 45.100 0.036 0.000 0.770 361 G HN 0.998 nan 8.290 nan 0.000 0.601 362 R N 0.630 121.163 120.500 0.055 0.000 2.148 362 R HA -0.058 4.282 4.340 0.000 0.000 0.227 362 R C 2.257 178.651 176.300 0.156 0.000 1.103 362 R CA 1.870 58.031 56.100 0.102 0.000 0.983 362 R CB -0.149 30.186 30.300 0.058 0.000 0.874 362 R HN 0.762 nan 8.270 nan 0.000 0.451 363 E N 0.287 120.546 120.200 0.098 0.000 2.031 363 E HA -0.211 4.139 4.350 0.000 0.000 0.193 363 E C 1.213 177.864 176.600 0.084 0.000 0.994 363 E CA 1.363 57.811 56.400 0.079 0.000 0.800 363 E CB -0.019 29.710 29.700 0.049 0.000 0.752 363 E HN 0.340 nan 8.360 nan 0.000 0.447 364 N N 0.123 118.876 118.700 0.090 0.000 2.244 364 N HA -0.133 4.607 4.740 0.000 0.000 0.183 364 N C 1.532 177.099 175.510 0.096 0.000 1.016 364 N CA 0.676 53.770 53.050 0.074 0.000 0.866 364 N CB -0.519 38.008 38.487 0.066 0.000 0.980 364 N HN 0.202 nan 8.380 nan 0.000 0.430 365 F N 2.453 122.411 119.950 0.012 0.000 2.069 365 F HA -0.161 4.366 4.527 0.000 0.000 0.298 365 F C 2.115 177.922 175.800 0.012 0.000 1.113 365 F CA 1.463 59.472 58.000 0.015 0.000 1.214 365 F CB -0.042 38.969 39.000 0.019 0.000 0.978 365 F HN -0.068 nan 8.300 nan 0.000 0.474 366 E N 0.715 120.931 120.200 0.026 0.000 2.077 366 E HA -0.194 4.156 4.350 0.000 0.000 0.193 366 E C 2.439 178.967 176.600 -0.120 0.000 0.989 366 E CA 1.670 58.021 56.400 -0.081 0.000 0.800 366 E CB -0.649 29.080 29.700 0.049 0.000 0.746 366 E HN 0.525 nan 8.360 nan 0.000 0.452 367 I N 0.917 121.449 120.570 -0.062 0.000 2.127 367 I HA -0.294 3.876 4.170 0.000 0.000 0.241 367 I C 2.521 178.580 176.117 -0.096 0.000 1.075 367 I CA 1.044 62.309 61.300 -0.059 0.000 1.334 367 I CB -0.340 37.645 38.000 -0.025 0.000 1.040 367 I HN 0.032 nan 8.210 nan 0.000 0.405 368 L N -0.588 120.565 121.223 -0.118 0.000 2.083 368 L HA -0.239 4.101 4.340 0.000 0.000 0.209 368 L C 2.620 179.373 176.870 -0.194 0.000 1.083 368 L CA 1.087 55.848 54.840 -0.131 0.000 0.752 368 L CB -0.446 41.551 42.059 -0.103 0.000 0.899 368 L HN 0.336 nan 8.230 nan 0.000 0.433 369 M N -0.073 119.332 119.600 -0.325 0.000 2.080 369 M HA -0.205 4.275 4.480 0.000 0.000 0.260 369 M C 2.196 178.391 176.300 -0.175 0.000 1.068 369 M CA 1.839 56.946 55.300 -0.321 0.000 1.109 369 M CB -0.252 32.065 32.600 -0.472 0.000 1.342 369 M HN -0.091 nan 8.290 nan 0.000 0.405 370 K N 0.150 120.467 120.400 -0.138 0.000 2.057 370 K HA -0.048 4.272 4.320 0.000 0.000 0.207 370 K C 2.144 178.701 176.600 -0.072 0.000 1.049 370 K CA 1.501 57.737 56.287 -0.085 0.000 0.931 370 K CB -0.921 31.541 32.500 -0.064 0.000 0.714 370 K HN 0.459 nan 8.250 nan 0.000 0.440 371 L N 1.059 122.236 121.223 -0.077 0.000 2.083 371 L HA -0.169 4.171 4.340 0.000 0.000 0.209 371 L C 2.711 179.544 176.870 -0.063 0.000 1.083 371 L CA 1.261 56.064 54.840 -0.061 0.000 0.752 371 L CB -0.388 41.636 42.059 -0.057 0.000 0.899 371 L HN 0.217 nan 8.230 nan 0.000 0.433 372 K N 0.593 120.945 120.400 -0.080 0.000 2.026 372 K HA -0.225 4.095 4.320 0.000 0.000 0.208 372 K C 1.902 178.466 176.600 -0.060 0.000 1.048 372 K CA 1.716 57.959 56.287 -0.073 0.000 0.929 372 K CB 0.025 32.471 32.500 -0.090 0.000 0.713 372 K HN 0.331 nan 8.250 nan 0.000 0.439 373 E N 0.048 120.211 120.200 -0.061 0.000 2.110 373 E HA -0.139 4.211 4.350 0.000 0.000 0.193 373 E C 2.062 178.640 176.600 -0.038 0.000 0.988 373 E CA 1.454 57.826 56.400 -0.046 0.000 0.804 373 E CB 0.038 29.711 29.700 -0.045 0.000 0.745 373 E HN 0.234 nan 8.360 nan 0.000 0.458 374 S N 1.012 116.688 115.700 -0.039 0.000 2.359 374 S HA -0.164 4.306 4.470 0.000 0.000 0.224 374 S C 1.999 176.580 174.600 -0.031 0.000 1.035 374 S CA 0.898 59.079 58.200 -0.032 0.000 1.018 374 S CB -0.280 62.900 63.200 -0.032 0.000 0.876 374 S HN 0.197 nan 8.310 nan 0.000 0.448 375 L N 0.904 122.105 121.223 -0.036 0.000 2.012 375 L HA -0.191 4.149 4.340 0.000 0.000 0.210 375 L C 2.688 179.540 176.870 -0.031 0.000 1.073 375 L CA 1.443 56.262 54.840 -0.035 0.000 0.748 375 L CB -0.633 41.401 42.059 -0.041 0.000 0.891 375 L HN 0.253 nan 8.230 nan 0.000 0.431 376 E N 0.265 120.446 120.200 -0.032 0.000 2.070 376 E HA -0.238 4.112 4.350 0.000 0.000 0.197 376 E C 2.208 178.795 176.600 -0.022 0.000 1.004 376 E CA 1.437 57.821 56.400 -0.027 0.000 0.805 376 E CB -0.280 29.404 29.700 -0.027 0.000 0.744 376 E HN 0.348 nan 8.360 nan 0.000 0.451 377 L N -0.527 120.684 121.223 -0.021 0.000 2.027 377 L HA -0.171 4.169 4.340 0.000 0.000 0.206 377 L C 2.473 179.333 176.870 -0.017 0.000 1.074 377 L CA 1.137 55.967 54.840 -0.017 0.000 0.745 377 L CB -0.396 41.653 42.059 -0.017 0.000 0.898 377 L HN 0.234 nan 8.230 nan 0.000 0.433 378 M N -0.672 118.917 119.600 -0.019 0.000 2.267 378 M HA -0.215 4.265 4.480 0.000 0.000 0.263 378 M C 1.656 177.946 176.300 -0.016 0.000 1.063 378 M CA 1.623 56.913 55.300 -0.017 0.000 1.090 378 M CB -0.384 32.205 32.600 -0.019 0.000 1.392 378 M HN 0.198 nan 8.290 nan 0.000 0.422 379 E N 0.096 120.286 120.200 -0.018 0.000 2.489 379 E HA 0.155 4.505 4.350 0.000 0.000 0.193 379 E C 0.370 176.962 176.600 -0.013 0.000 1.057 379 E CA -0.060 56.330 56.400 -0.016 0.000 0.866 379 E CB 0.237 29.926 29.700 -0.019 0.000 0.916 379 E HN 0.447 nan 8.360 nan 0.000 0.500 380 L N 0.000 121.216 121.223 -0.012 0.000 2.949 380 L HA 0.000 4.340 4.340 0.000 0.000 0.249 380 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 380 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502