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 2xjz_1_I DATA FIRST_RESID 336 DATA SEQUENCE DVMVVGEPTL MGGEFGDEDE RLITRLENT 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 336 D HA 0.000 nan 4.640 nan 0.000 0.175 336 D C 0.000 176.300 176.300 -0.000 0.000 2.045 336 D CA 0.000 54.000 54.000 0.000 0.000 0.868 336 D CB 0.000 40.800 40.800 0.000 0.000 0.688 337 V N 2.897 122.811 119.914 -0.000 0.000 2.488 337 V HA 0.433 4.553 4.120 0.000 0.000 0.277 337 V C 0.605 176.699 176.094 -0.001 0.000 1.046 337 V CA 0.507 62.807 62.300 -0.000 0.000 0.986 337 V CB 1.016 32.839 31.823 -0.000 0.000 0.989 337 V HN 0.090 nan 8.190 nan 0.000 0.475 338 M N 4.375 123.975 119.600 -0.001 0.000 2.761 338 M HA 0.624 5.104 4.480 0.000 0.000 0.305 338 M C -0.969 175.330 176.300 -0.002 0.000 1.235 338 M CA -0.711 54.588 55.300 -0.001 0.000 0.850 338 M CB 2.504 35.103 32.600 -0.001 0.000 1.744 338 M HN 0.308 nan 8.290 nan 0.000 0.480 339 V N 1.642 121.555 119.914 -0.002 0.000 2.459 339 V HA 0.363 4.483 4.120 0.000 0.000 0.295 339 V C -0.449 175.643 176.094 -0.003 0.000 1.029 339 V CA -0.994 61.305 62.300 -0.002 0.000 0.874 339 V CB 1.650 33.471 31.823 -0.003 0.000 0.985 339 V HN 0.581 nan 8.190 nan 0.000 0.438 340 V N 4.640 124.553 119.914 -0.002 0.000 2.585 340 V HA 0.429 4.549 4.120 0.000 0.000 0.296 340 V C 1.045 177.137 176.094 -0.003 0.000 1.035 340 V CA 0.775 63.074 62.300 -0.002 0.000 1.084 340 V CB 0.732 32.554 31.823 -0.002 0.000 0.953 340 V HN 1.024 nan 8.190 nan 0.000 0.483 341 G N 3.687 112.485 108.800 -0.004 0.000 2.795 341 G HA2 0.537 4.497 3.960 0.000 0.000 0.267 341 G HA3 0.537 4.497 3.960 0.000 0.000 0.267 341 G C -0.556 174.341 174.900 -0.005 0.000 1.362 341 G CA -0.687 44.410 45.100 -0.006 0.000 1.048 341 G HN 0.655 nan 8.290 nan 0.000 0.547 342 E N 0.834 121.030 120.200 -0.007 0.000 2.313 342 E HA 0.296 4.646 4.350 0.000 0.000 0.272 342 E C -1.706 174.890 176.600 -0.006 0.000 1.038 342 E CA -1.170 55.226 56.400 -0.006 0.000 0.863 342 E CB 0.869 30.564 29.700 -0.007 0.000 1.060 342 E HN 0.302 nan 8.360 nan 0.000 0.402 343 P HA 0.065 nan 4.420 nan 0.000 0.273 343 P C -0.534 176.763 177.300 -0.006 0.000 1.250 343 P CA -0.259 62.839 63.100 -0.003 0.000 0.793 343 P CB 0.950 32.650 31.700 -0.000 0.000 1.011 344 T N -0.745 113.806 114.554 -0.006 0.000 2.883 344 T HA 0.505 4.855 4.350 0.000 0.000 0.301 344 T C -0.696 174.003 174.700 -0.001 0.000 1.158 344 T CA -0.767 61.327 62.100 -0.010 0.000 1.007 344 T CB 0.599 69.453 68.868 -0.022 0.000 1.186 344 T HN 0.218 nan 8.240 nan 0.000 0.499 345 L N 4.227 125.451 121.223 0.001 0.000 2.395 345 L HA 0.338 4.678 4.340 0.000 0.000 0.269 345 L C 1.832 178.722 176.870 0.032 0.000 1.133 345 L CA -0.706 54.145 54.840 0.017 0.000 0.812 345 L CB 0.680 42.752 42.059 0.021 0.000 1.125 345 L HN 0.830 nan 8.230 nan 0.000 0.452 346 M N 2.654 122.289 119.600 0.058 0.000 2.163 346 M HA -0.138 4.342 4.480 0.000 0.000 0.258 346 M C 1.607 178.028 176.300 0.202 0.000 1.071 346 M CA 2.498 57.862 55.300 0.107 0.000 1.093 346 M CB -0.763 31.894 32.600 0.096 0.000 1.285 346 M HN 0.680 nan 8.290 nan 0.000 0.420 347 G N -1.725 107.200 108.800 0.209 0.000 2.985 347 G HA2 0.223 4.183 3.960 0.000 0.000 0.209 347 G HA3 0.223 4.183 3.960 0.000 0.000 0.209 347 G C 1.272 176.319 174.900 0.246 0.000 1.165 347 G CA 0.342 45.665 45.100 0.371 0.000 0.776 347 G HN 0.711 nan 8.290 nan 0.000 0.541 348 G N 0.326 109.172 108.800 0.077 0.000 2.509 348 G HA2 -0.118 3.842 3.960 0.000 0.000 0.218 348 G HA3 -0.118 3.842 3.960 0.000 0.000 0.218 348 G C 1.327 176.170 174.900 -0.094 0.000 1.124 348 G CA 0.839 45.938 45.100 -0.002 0.000 0.776 348 G HN 0.508 nan 8.290 nan 0.000 0.547 349 E N -0.060 119.979 120.200 -0.269 0.000 2.046 349 E HA -0.060 4.290 4.350 0.000 0.000 0.190 349 E C 1.904 178.246 176.600 -0.431 0.000 0.982 349 E CA 0.493 56.609 56.400 -0.473 0.000 0.800 349 E CB -0.148 29.040 29.700 -0.854 0.000 0.756 349 E HN 0.524 nan 8.360 nan 0.000 0.449 350 F N -0.027 119.923 119.950 -0.000 0.000 2.407 350 F HA 0.084 4.611 4.527 -0.000 0.000 0.299 350 F C 1.895 177.695 175.800 -0.000 0.000 1.097 350 F CA 0.712 58.712 58.000 -0.000 0.000 1.422 350 F CB 0.067 39.067 39.000 -0.000 0.000 1.067 350 F HN 0.027 nan 8.300 nan 0.000 0.539 351 G N -0.716 108.160 108.800 0.126 0.000 4.125 351 G HA2 0.078 4.038 3.960 0.000 0.000 0.301 351 G HA3 0.078 4.038 3.960 0.000 0.000 0.301 351 G C 0.419 175.341 174.900 0.037 0.000 1.273 351 G CA -0.231 44.917 45.100 0.079 0.000 1.095 351 G HN 0.041 nan 8.290 nan 0.000 0.582 352 D N 0.658 121.071 120.400 0.023 0.000 2.162 352 D HA -0.051 4.589 4.640 0.000 0.000 0.203 352 D C 2.154 178.461 176.300 0.011 0.000 0.967 352 D CA 0.676 54.679 54.000 0.005 0.000 0.840 352 D CB 0.300 41.093 40.800 -0.011 0.000 0.972 352 D HN 0.452 nan 8.370 nan 0.000 0.482 353 E N 0.591 120.803 120.200 0.020 0.000 2.110 353 E HA -0.136 4.214 4.350 0.000 0.000 0.193 353 E C 0.971 177.581 176.600 0.016 0.000 0.988 353 E CA 0.870 57.280 56.400 0.018 0.000 0.804 353 E CB 0.076 29.791 29.700 0.023 0.000 0.745 353 E HN 0.282 nan 8.360 nan 0.000 0.458 354 D N 0.600 121.012 120.400 0.021 0.000 2.355 354 D HA -0.025 4.615 4.640 0.000 0.000 0.218 354 D C 0.240 176.548 176.300 0.014 0.000 1.004 354 D CA 0.325 54.336 54.000 0.018 0.000 0.880 354 D CB -0.013 40.801 40.800 0.023 0.000 0.911 354 D HN 0.171 nan 8.370 nan 0.000 0.528 355 E N 1.232 121.439 120.200 0.012 0.000 2.316 355 E HA 0.115 4.465 4.350 0.000 0.000 0.275 355 E C -0.121 176.483 176.600 0.006 0.000 1.029 355 E CA -0.236 56.169 56.400 0.008 0.000 0.871 355 E CB 0.646 30.349 29.700 0.005 0.000 1.022 355 E HN -0.193 nan 8.360 nan 0.000 0.418 356 R N 3.535 124.038 120.500 0.005 0.000 2.686 356 R HA 0.419 4.759 4.340 0.000 0.000 0.286 356 R C -0.842 175.459 176.300 0.002 0.000 0.969 356 R CA -0.920 55.183 56.100 0.004 0.000 0.898 356 R CB 1.091 31.394 30.300 0.004 0.000 1.183 356 R HN 0.522 nan 8.270 nan 0.000 0.456 357 L N 3.460 124.684 121.223 0.002 0.000 2.292 357 L HA 0.489 4.829 4.340 0.000 0.000 0.284 357 L C 0.311 177.181 176.870 0.001 0.000 1.065 357 L CA -0.433 54.408 54.840 0.001 0.000 0.806 357 L CB 0.804 42.862 42.059 -0.000 0.000 1.175 357 L HN 0.384 nan 8.230 nan 0.000 0.431 358 I N 2.373 122.944 120.570 0.001 0.000 2.312 358 I HA 0.188 4.358 4.170 0.000 0.000 0.291 358 I C 0.022 176.139 176.117 0.000 0.000 1.031 358 I CA -0.030 61.270 61.300 0.001 0.000 1.293 358 I CB 1.072 39.072 38.000 0.001 0.000 1.403 358 I HN 0.550 nan 8.210 nan 0.000 0.484 359 T N 6.384 120.938 114.554 0.000 0.000 2.744 359 T HA 0.316 4.666 4.350 0.000 0.000 0.291 359 T C 0.062 174.762 174.700 0.000 0.000 0.957 359 T CA -0.550 61.550 62.100 0.000 0.000 1.002 359 T CB 0.744 69.612 68.868 0.000 0.000 0.919 359 T HN 0.460 nan 8.240 nan 0.000 0.468 360 R N 3.812 124.312 120.500 -0.000 0.000 2.221 360 R HA 0.532 4.872 4.340 0.000 0.000 0.327 360 R C -0.798 175.502 176.300 -0.000 0.000 1.033 360 R CA -0.378 55.722 56.100 0.000 0.000 0.887 360 R CB 0.237 30.537 30.300 -0.000 0.000 1.057 360 R HN 0.582 nan 8.270 nan 0.000 0.455 361 L N 2.651 123.874 121.223 0.000 0.000 2.313 361 L HA 0.515 4.855 4.340 0.000 0.000 0.268 361 L C -0.082 176.788 176.870 0.000 0.000 1.010 361 L CA -0.939 53.901 54.840 0.000 0.000 0.814 361 L CB 2.118 44.177 42.059 0.000 0.000 1.304 361 L HN 0.586 nan 8.230 nan 0.000 0.441 362 E N 0.836 121.036 120.200 -0.000 0.000 2.207 362 E HA 0.402 4.752 4.350 0.000 0.000 0.270 362 E C -1.195 175.405 176.600 0.000 0.000 0.927 362 E CA -0.864 55.536 56.400 -0.000 0.000 0.799 362 E CB 2.057 31.757 29.700 -0.000 0.000 1.172 362 E HN 0.401 nan 8.360 nan 0.000 0.404 363 N N 0.543 119.243 118.700 0.000 0.000 2.362 363 N HA 0.344 5.084 4.740 0.000 0.000 0.299 363 N C -0.874 174.636 175.510 0.000 0.000 1.170 363 N CA -0.253 52.797 53.050 0.000 0.000 0.825 363 N CB 1.694 40.181 38.487 0.000 0.000 1.299 363 N HN 0.493 nan 8.380 nan 0.000 0.502 364 T N 0.000 114.554 114.554 0.000 0.000 0.000 364 T HA 0.000 4.350 4.350 0.000 0.000 0.000 364 T CA 0.000 62.100 62.100 0.000 0.000 0.000 364 T CB 0.000 68.868 68.868 0.000 0.000 0.000 364 T HN 0.000 nan 8.240 nan 0.000 0.000