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_O 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 0.000 176.225 176.300 -0.125 0.000 2.045 353 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 353 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 354 T N 2.731 117.126 114.554 -0.266 0.000 2.795 354 T HA 0.528 4.879 4.350 0.000 0.000 0.282 354 T C -0.846 173.564 174.700 -0.483 0.000 0.980 354 T CA -0.191 61.752 62.100 -0.261 0.000 1.012 354 T CB 0.395 69.148 68.868 -0.192 0.000 0.936 354 T HN 0.187 nan 8.240 nan 0.000 0.457 355 Y N 0.753 120.897 120.300 -0.260 0.000 2.587 355 Y HA 0.586 5.136 4.550 0.000 0.000 0.337 355 Y C -0.736 174.906 175.900 -0.430 0.000 1.065 355 Y CA -1.381 56.610 58.100 -0.182 0.000 1.126 355 Y CB 1.468 39.882 38.460 -0.078 0.000 1.279 355 Y HN 0.561 nan 8.280 nan 0.000 0.489 356 Y N 1.674 122.083 120.300 0.182 0.000 2.332 356 Y HA 0.397 4.947 4.550 0.000 0.000 0.326 356 Y C -0.924 175.044 175.900 0.114 0.000 0.978 356 Y CA -0.833 57.340 58.100 0.121 0.000 1.205 356 Y CB 1.481 39.989 38.460 0.080 0.000 1.131 356 Y HN 0.378 nan 8.280 nan 0.000 0.462 357 L N 4.448 125.787 121.223 0.193 0.000 2.281 357 L HA 0.339 4.679 4.340 0.000 0.000 0.285 357 L C 0.081 177.050 176.870 0.166 0.000 1.074 357 L CA -0.104 54.821 54.840 0.142 0.000 0.817 357 L CB 0.956 43.063 42.059 0.079 0.000 1.168 357 L HN 0.657 nan 8.230 nan 0.000 0.434 358 Q N 3.875 123.755 119.800 0.134 0.000 2.297 358 Q HA 0.438 4.778 4.340 0.000 0.000 0.267 358 Q C -1.520 174.546 176.000 0.110 0.000 1.006 358 Q CA -0.287 55.586 55.803 0.116 0.000 0.896 358 Q CB 0.796 29.584 28.738 0.083 0.000 1.186 358 Q HN 0.628 nan 8.270 nan 0.000 0.392 359 V N 3.104 123.096 119.914 0.131 0.000 2.525 359 V HA 0.556 4.676 4.120 0.000 0.000 0.299 359 V C -0.009 176.145 176.094 0.100 0.000 1.034 359 V CA -0.707 61.673 62.300 0.135 0.000 0.863 359 V CB 1.361 33.321 31.823 0.227 0.000 0.999 359 V HN 0.845 nan 8.190 nan 0.000 0.423 360 R N 2.412 122.954 120.500 0.071 0.000 2.234 360 R HA 0.759 5.099 4.340 0.000 0.000 0.324 360 R C 0.644 176.977 176.300 0.055 0.000 1.054 360 R CA 0.215 56.344 56.100 0.048 0.000 0.912 360 R CB 0.613 30.933 30.300 0.034 0.000 1.030 360 R HN 2.411 nan 8.270 nan 0.000 0.455 361 G N 1.138 109.965 108.800 0.044 0.000 2.907 361 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 361 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 361 G C 0.483 175.432 174.900 0.081 0.000 1.115 361 G CA 0.071 45.199 45.100 0.047 0.000 0.760 361 G HN 0.884 nan 8.290 nan 0.000 0.620 362 R N 0.601 121.137 120.500 0.059 0.000 2.148 362 R HA -0.060 4.280 4.340 0.000 0.000 0.227 362 R C 2.270 178.657 176.300 0.145 0.000 1.103 362 R CA 1.883 58.040 56.100 0.095 0.000 0.983 362 R CB -0.123 30.204 30.300 0.046 0.000 0.874 362 R HN 0.783 nan 8.270 nan 0.000 0.451 363 E N 0.419 120.675 120.200 0.094 0.000 2.012 363 E HA -0.224 4.126 4.350 0.000 0.000 0.197 363 E C 1.285 177.935 176.600 0.084 0.000 1.007 363 E CA 1.608 58.054 56.400 0.076 0.000 0.816 363 E CB -0.055 29.674 29.700 0.048 0.000 0.762 363 E HN 0.308 nan 8.360 nan 0.000 0.451 364 N N 0.009 118.761 118.700 0.087 0.000 2.289 364 N HA -0.145 4.595 4.740 0.000 0.000 0.184 364 N C 1.527 177.091 175.510 0.091 0.000 1.016 364 N CA 0.863 53.956 53.050 0.071 0.000 0.872 364 N CB -0.512 38.013 38.487 0.064 0.000 0.973 364 N HN 0.243 nan 8.380 nan 0.000 0.433 365 F N 2.023 121.981 119.950 0.013 0.000 2.102 365 F HA -0.106 4.421 4.527 0.000 0.000 0.298 365 F C 2.048 177.856 175.800 0.013 0.000 1.105 365 F CA 1.426 59.436 58.000 0.016 0.000 1.239 365 F CB -0.071 38.941 39.000 0.019 0.000 0.991 365 F HN 0.031 nan 8.300 nan 0.000 0.474 366 E N 0.460 120.714 120.200 0.090 0.000 2.072 366 E HA -0.192 4.158 4.350 0.000 0.000 0.191 366 E C 2.340 178.891 176.600 -0.082 0.000 0.985 366 E CA 1.673 58.066 56.400 -0.010 0.000 0.801 366 E CB -0.265 29.486 29.700 0.085 0.000 0.750 366 E HN 0.490 nan 8.360 nan 0.000 0.452 367 I N 1.042 121.587 120.570 -0.042 0.000 2.179 367 I HA -0.292 3.879 4.170 0.000 0.000 0.242 367 I C 2.345 178.409 176.117 -0.088 0.000 1.088 367 I CA 1.100 62.371 61.300 -0.048 0.000 1.357 367 I CB -0.205 37.783 38.000 -0.020 0.000 1.051 367 I HN 0.092 nan 8.210 nan 0.000 0.409 368 L N -0.563 120.590 121.223 -0.116 0.000 2.131 368 L HA -0.224 4.117 4.340 0.000 0.000 0.210 368 L C 2.567 179.320 176.870 -0.194 0.000 1.092 368 L CA 0.988 55.748 54.840 -0.135 0.000 0.759 368 L CB -0.375 41.615 42.059 -0.115 0.000 0.903 368 L HN 0.322 nan 8.230 nan 0.000 0.435 369 M N -0.282 119.138 119.600 -0.300 0.000 2.132 369 M HA -0.167 4.313 4.480 0.000 0.000 0.263 369 M C 2.183 178.391 176.300 -0.153 0.000 1.065 369 M CA 1.737 56.866 55.300 -0.284 0.000 1.122 369 M CB -0.151 32.221 32.600 -0.381 0.000 1.365 369 M HN -0.086 nan 8.290 nan 0.000 0.411 370 K N 0.191 120.520 120.400 -0.119 0.000 2.057 370 K HA -0.061 4.259 4.320 0.000 0.000 0.207 370 K C 2.050 178.612 176.600 -0.064 0.000 1.049 370 K CA 1.454 57.697 56.287 -0.073 0.000 0.931 370 K CB -0.881 31.587 32.500 -0.053 0.000 0.714 370 K HN 0.448 nan 8.250 nan 0.000 0.440 371 L N 0.952 122.133 121.223 -0.070 0.000 2.093 371 L HA -0.121 4.219 4.340 0.000 0.000 0.208 371 L C 2.716 179.550 176.870 -0.059 0.000 1.085 371 L CA 1.147 55.953 54.840 -0.057 0.000 0.755 371 L CB -0.442 41.585 42.059 -0.054 0.000 0.904 371 L HN 0.206 nan 8.230 nan 0.000 0.435 372 K N 0.792 121.147 120.400 -0.075 0.000 2.057 372 K HA -0.214 4.106 4.320 0.000 0.000 0.207 372 K C 1.886 178.453 176.600 -0.056 0.000 1.049 372 K CA 1.572 57.818 56.287 -0.069 0.000 0.931 372 K CB 0.046 32.494 32.500 -0.086 0.000 0.714 372 K HN 0.305 nan 8.250 nan 0.000 0.440 373 E N 0.032 120.198 120.200 -0.057 0.000 2.110 373 E HA -0.138 4.212 4.350 0.000 0.000 0.193 373 E C 2.027 178.607 176.600 -0.034 0.000 0.988 373 E CA 1.548 57.922 56.400 -0.043 0.000 0.804 373 E CB 0.073 29.748 29.700 -0.042 0.000 0.745 373 E HN 0.255 nan 8.360 nan 0.000 0.458 374 S N 0.806 116.485 115.700 -0.035 0.000 2.368 374 S HA -0.099 4.371 4.470 0.000 0.000 0.224 374 S C 1.997 176.581 174.600 -0.027 0.000 1.029 374 S CA 0.687 58.870 58.200 -0.029 0.000 0.988 374 S CB -0.166 63.017 63.200 -0.028 0.000 0.838 374 S HN 0.183 nan 8.310 nan 0.000 0.462 375 L N 1.346 122.550 121.223 -0.032 0.000 2.042 375 L HA -0.165 4.175 4.340 0.000 0.000 0.210 375 L C 2.571 179.426 176.870 -0.026 0.000 1.076 375 L CA 1.401 56.223 54.840 -0.030 0.000 0.749 375 L CB -0.575 41.463 42.059 -0.036 0.000 0.893 375 L HN 0.370 nan 8.230 nan 0.000 0.432 376 E N -0.100 120.083 120.200 -0.027 0.000 2.153 376 E HA -0.200 4.151 4.350 0.000 0.000 0.194 376 E C 2.336 178.925 176.600 -0.018 0.000 0.988 376 E CA 0.888 57.275 56.400 -0.023 0.000 0.811 376 E CB -0.050 29.636 29.700 -0.024 0.000 0.746 376 E HN 0.481 nan 8.360 nan 0.000 0.466 377 L N 0.203 121.415 121.223 -0.019 0.000 2.056 377 L HA -0.118 4.222 4.340 0.000 0.000 0.207 377 L C 2.576 179.438 176.870 -0.014 0.000 1.078 377 L CA 0.836 55.667 54.840 -0.015 0.000 0.749 377 L CB -0.215 41.834 42.059 -0.016 0.000 0.901 377 L HN 0.212 nan 8.230 nan 0.000 0.433 378 M N -0.533 119.057 119.600 -0.016 0.000 2.460 378 M HA -0.165 4.316 4.480 0.000 0.000 0.263 378 M C 1.253 177.545 176.300 -0.014 0.000 1.071 378 M CA 1.512 56.803 55.300 -0.015 0.000 1.096 378 M CB 0.104 32.694 32.600 -0.017 0.000 1.408 378 M HN 0.212 nan 8.290 nan 0.000 0.463 379 E N -0.535 119.657 120.200 -0.014 0.000 2.481 379 E HA 0.245 4.595 4.350 0.000 0.000 0.198 379 E C 0.180 176.774 176.600 -0.010 0.000 1.027 379 E CA -0.019 56.373 56.400 -0.013 0.000 0.900 379 E CB 0.763 30.454 29.700 -0.015 0.000 0.993 379 E HN 0.352 nan 8.360 nan 0.000 0.482 380 L N 0.000 121.217 121.223 -0.010 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