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_J 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 0.000 176.317 176.300 0.029 0.000 2.045 353 D CA 0.000 54.016 54.000 0.027 0.000 0.868 353 D CB 0.000 40.831 40.800 0.052 0.000 0.688 354 T N 1.799 116.271 114.554 -0.136 0.000 2.771 354 T HA 0.471 4.821 4.350 0.000 0.000 0.291 354 T C -0.798 173.685 174.700 -0.362 0.000 0.954 354 T CA -0.081 61.917 62.100 -0.169 0.000 1.045 354 T CB 0.077 68.831 68.868 -0.191 0.000 0.917 354 T HN 0.190 nan 8.240 nan 0.000 0.484 355 Y N 1.387 121.525 120.300 -0.269 0.000 2.549 355 Y HA 0.549 5.099 4.550 -0.000 0.000 0.339 355 Y C -0.566 175.083 175.900 -0.418 0.000 1.053 355 Y CA -1.398 56.577 58.100 -0.208 0.000 1.105 355 Y CB 1.295 39.711 38.460 -0.074 0.000 1.258 355 Y HN 0.548 nan 8.280 nan 0.000 0.478 356 Y N 1.979 122.384 120.300 0.176 0.000 2.338 356 Y HA 0.415 4.965 4.550 0.000 0.000 0.328 356 Y C -0.784 175.189 175.900 0.121 0.000 0.965 356 Y CA -0.891 57.282 58.100 0.122 0.000 1.208 356 Y CB 1.386 39.890 38.460 0.074 0.000 1.132 356 Y HN 0.370 nan 8.280 nan 0.000 0.469 357 L N 5.022 126.374 121.223 0.215 0.000 2.260 357 L HA 0.317 4.657 4.340 0.000 0.000 0.289 357 L C -0.013 176.959 176.870 0.170 0.000 1.057 357 L CA -0.281 54.654 54.840 0.159 0.000 0.811 357 L CB 0.636 42.758 42.059 0.105 0.000 1.184 357 L HN 0.589 nan 8.230 nan 0.000 0.429 358 Q N 4.401 124.281 119.800 0.134 0.000 2.332 358 Q HA 0.337 4.677 4.340 0.000 0.000 0.263 358 Q C -1.649 174.412 176.000 0.102 0.000 0.979 358 Q CA -0.063 55.803 55.803 0.105 0.000 0.885 358 Q CB 1.163 29.945 28.738 0.073 0.000 1.218 358 Q HN 0.568 nan 8.270 nan 0.000 0.405 359 V N 4.559 124.535 119.914 0.103 0.000 2.668 359 V HA 0.330 4.450 4.120 0.000 0.000 0.304 359 V C -0.568 175.569 176.094 0.072 0.000 1.071 359 V CA -0.897 61.472 62.300 0.114 0.000 0.894 359 V CB 1.865 33.818 31.823 0.217 0.000 1.008 359 V HN 0.713 nan 8.190 nan 0.000 0.425 360 R N 2.817 123.350 120.500 0.056 0.000 2.234 360 R HA 0.676 5.016 4.340 0.000 0.000 0.324 360 R C 0.316 176.643 176.300 0.045 0.000 1.054 360 R CA 1.086 57.207 56.100 0.035 0.000 0.912 360 R CB 0.833 31.148 30.300 0.025 0.000 1.030 360 R HN 1.392 nan 8.270 nan 0.000 0.455 361 G N 2.641 111.461 108.800 0.034 0.000 2.911 361 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 361 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 361 G C -0.063 174.885 174.900 0.079 0.000 1.136 361 G CA -0.179 44.947 45.100 0.043 0.000 0.764 361 G HN 0.598 nan 8.290 nan 0.000 0.626 362 R N 0.985 121.525 120.500 0.066 0.000 2.081 362 R HA -0.066 4.274 4.340 0.000 0.000 0.235 362 R C 2.398 178.791 176.300 0.154 0.000 1.131 362 R CA 2.544 58.711 56.100 0.112 0.000 0.960 362 R CB -0.408 29.933 30.300 0.068 0.000 0.856 362 R HN 0.825 nan 8.270 nan 0.000 0.436 363 E N -0.112 120.145 120.200 0.095 0.000 2.049 363 E HA -0.265 4.085 4.350 0.000 0.000 0.198 363 E C 1.195 177.842 176.600 0.078 0.000 1.007 363 E CA 1.779 58.223 56.400 0.073 0.000 0.809 363 E CB -0.249 29.479 29.700 0.047 0.000 0.749 363 E HN 0.345 nan 8.360 nan 0.000 0.450 364 N N -0.160 118.592 118.700 0.088 0.000 2.244 364 N HA -0.116 4.624 4.740 0.000 0.000 0.183 364 N C 1.484 177.061 175.510 0.110 0.000 1.016 364 N CA 0.866 53.963 53.050 0.078 0.000 0.866 364 N CB -0.535 37.994 38.487 0.070 0.000 0.980 364 N HN 0.246 nan 8.380 nan 0.000 0.430 365 F N 2.185 122.143 119.950 0.013 0.000 2.095 365 F HA -0.137 4.390 4.527 0.000 0.000 0.298 365 F C 2.041 177.849 175.800 0.014 0.000 1.104 365 F CA 1.520 59.529 58.000 0.016 0.000 1.232 365 F CB -0.184 38.827 39.000 0.019 0.000 0.987 365 F HN 0.053 nan 8.300 nan 0.000 0.475 366 E N 0.301 120.488 120.200 -0.021 0.000 2.072 366 E HA -0.195 4.155 4.350 0.000 0.000 0.191 366 E C 2.375 178.898 176.600 -0.128 0.000 0.985 366 E CA 1.624 57.951 56.400 -0.122 0.000 0.801 366 E CB -0.264 29.441 29.700 0.008 0.000 0.750 366 E HN 0.485 nan 8.360 nan 0.000 0.452 367 I N 0.994 121.526 120.570 -0.062 0.000 2.179 367 I HA -0.294 3.876 4.170 0.000 0.000 0.242 367 I C 2.347 178.414 176.117 -0.082 0.000 1.088 367 I CA 1.077 62.345 61.300 -0.053 0.000 1.357 367 I CB -0.191 37.798 38.000 -0.019 0.000 1.051 367 I HN 0.106 nan 8.210 nan 0.000 0.409 368 L N -0.286 120.879 121.223 -0.095 0.000 2.131 368 L HA -0.234 4.106 4.340 0.000 0.000 0.210 368 L C 2.629 179.406 176.870 -0.156 0.000 1.092 368 L CA 1.141 55.922 54.840 -0.099 0.000 0.759 368 L CB -0.396 41.627 42.059 -0.060 0.000 0.903 368 L HN 0.363 nan 8.230 nan 0.000 0.435 369 M N 0.078 119.517 119.600 -0.268 0.000 2.080 369 M HA -0.279 4.201 4.480 0.000 0.000 0.260 369 M C 2.224 178.434 176.300 -0.151 0.000 1.068 369 M CA 1.921 57.060 55.300 -0.268 0.000 1.109 369 M CB -0.022 32.346 32.600 -0.386 0.000 1.342 369 M HN 0.060 nan 8.290 nan 0.000 0.405 370 K N 0.162 120.488 120.400 -0.123 0.000 2.097 370 K HA -0.085 4.235 4.320 0.000 0.000 0.205 370 K C 1.860 178.423 176.600 -0.062 0.000 1.050 370 K CA 1.277 57.518 56.287 -0.078 0.000 0.938 370 K CB -0.240 32.223 32.500 -0.061 0.000 0.718 370 K HN 0.411 nan 8.250 nan 0.000 0.442 371 L N 1.030 122.214 121.223 -0.064 0.000 2.093 371 L HA -0.151 4.189 4.340 0.000 0.000 0.208 371 L C 2.581 179.421 176.870 -0.050 0.000 1.085 371 L CA 1.153 55.963 54.840 -0.049 0.000 0.755 371 L CB -0.421 41.613 42.059 -0.042 0.000 0.904 371 L HN 0.173 nan 8.230 nan 0.000 0.435 372 K N 0.917 121.279 120.400 -0.062 0.000 2.057 372 K HA -0.218 4.102 4.320 0.000 0.000 0.207 372 K C 1.878 178.449 176.600 -0.049 0.000 1.049 372 K CA 1.629 57.882 56.287 -0.057 0.000 0.931 372 K CB 0.019 32.479 32.500 -0.067 0.000 0.714 372 K HN 0.271 nan 8.250 nan 0.000 0.440 373 E N 0.101 120.269 120.200 -0.053 0.000 2.110 373 E HA -0.131 4.219 4.350 0.000 0.000 0.193 373 E C 2.047 178.626 176.600 -0.034 0.000 0.988 373 E CA 1.532 57.906 56.400 -0.042 0.000 0.804 373 E CB 0.071 29.744 29.700 -0.045 0.000 0.745 373 E HN 0.265 nan 8.360 nan 0.000 0.458 374 S N 0.741 116.421 115.700 -0.035 0.000 2.368 374 S HA -0.106 4.364 4.470 0.000 0.000 0.224 374 S C 1.984 176.569 174.600 -0.026 0.000 1.029 374 S CA 0.722 58.905 58.200 -0.028 0.000 0.988 374 S CB -0.180 63.004 63.200 -0.028 0.000 0.838 374 S HN 0.175 nan 8.310 nan 0.000 0.462 375 L N 1.357 122.563 121.223 -0.029 0.000 2.012 375 L HA -0.178 4.162 4.340 0.000 0.000 0.210 375 L C 2.566 179.421 176.870 -0.025 0.000 1.073 375 L CA 1.433 56.257 54.840 -0.028 0.000 0.748 375 L CB -0.609 41.431 42.059 -0.032 0.000 0.891 375 L HN 0.356 nan 8.230 nan 0.000 0.431 376 E N -0.010 120.174 120.200 -0.026 0.000 2.153 376 E HA -0.201 4.149 4.350 0.000 0.000 0.194 376 E C 2.325 178.914 176.600 -0.018 0.000 0.988 376 E CA 0.896 57.283 56.400 -0.022 0.000 0.811 376 E CB -0.113 29.573 29.700 -0.023 0.000 0.746 376 E HN 0.475 nan 8.360 nan 0.000 0.466 377 L N 0.118 121.330 121.223 -0.019 0.000 2.201 377 L HA -0.148 4.192 4.340 0.000 0.000 0.212 377 L C 2.388 179.250 176.870 -0.014 0.000 1.105 377 L CA 0.904 55.734 54.840 -0.016 0.000 0.775 377 L CB -0.184 41.865 42.059 -0.016 0.000 0.913 377 L HN 0.209 nan 8.230 nan 0.000 0.440 378 M N -1.300 118.290 119.600 -0.016 0.000 2.388 378 M HA -0.091 4.389 4.480 0.000 0.000 0.265 378 M C 1.688 177.980 176.300 -0.014 0.000 1.088 378 M CA 1.279 56.571 55.300 -0.015 0.000 1.134 378 M CB -0.029 32.561 32.600 -0.016 0.000 1.384 378 M HN 0.168 nan 8.290 nan 0.000 0.447 379 E N 0.201 120.392 120.200 -0.015 0.000 2.340 379 E HA 0.212 4.562 4.350 0.000 0.000 0.194 379 E C 0.550 177.143 176.600 -0.011 0.000 0.996 379 E CA 0.385 56.777 56.400 -0.014 0.000 0.869 379 E CB 0.612 30.302 29.700 -0.016 0.000 0.835 379 E HN 0.356 nan 8.360 nan 0.000 0.493 380 L N 0.000 121.216 121.223 -0.011 0.000 2.949 380 L HA 0.000 4.340 4.340 0.000 0.000 0.249 380 L CA 0.000 nan 54.840 nan 0.000 0.813 380 L CB 0.000 nan 42.059 nan 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502