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_K DATA FIRST_RESID 336 DATA SEQUENCE DVMVVGEPTL MGGEFGDEDE R 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 40.801 40.800 0.001 0.000 0.688 337 V N 1.773 121.687 119.914 0.000 0.000 2.521 337 V HA 0.339 4.459 4.120 -0.000 0.000 0.286 337 V C -0.006 176.087 176.094 -0.001 0.000 1.034 337 V CA 0.619 62.919 62.300 -0.000 0.000 1.045 337 V CB 0.675 32.498 31.823 -0.000 0.000 0.974 337 V HN 0.045 nan 8.190 nan 0.000 0.480 338 M N 5.433 125.033 119.600 -0.001 0.000 2.819 338 M HA 0.613 5.093 4.480 -0.000 0.000 0.300 338 M C -1.075 175.225 176.300 -0.001 0.000 1.237 338 M CA -0.796 54.503 55.300 -0.001 0.000 0.813 338 M CB 2.430 35.029 32.600 -0.001 0.000 1.755 338 M HN 0.357 nan 8.290 nan 0.000 0.484 339 V N 1.410 121.323 119.914 -0.002 0.000 2.495 339 V HA 0.355 4.475 4.120 -0.000 0.000 0.298 339 V C -0.525 175.567 176.094 -0.002 0.000 1.031 339 V CA -1.018 61.281 62.300 -0.002 0.000 0.871 339 V CB 1.629 33.451 31.823 -0.003 0.000 0.988 339 V HN 0.567 nan 8.190 nan 0.000 0.432 340 V N 4.531 124.444 119.914 -0.002 0.000 2.529 340 V HA 0.407 4.527 4.120 -0.000 0.000 0.292 340 V C 1.060 177.152 176.094 -0.003 0.000 1.028 340 V CA 0.596 62.895 62.300 -0.002 0.000 1.074 340 V CB 0.602 32.424 31.823 -0.001 0.000 0.958 340 V HN 1.008 nan 8.190 nan 0.000 0.481 341 G N 3.602 112.400 108.800 -0.004 0.000 2.601 341 G HA2 0.526 4.486 3.960 -0.000 0.000 0.317 341 G HA3 0.526 4.486 3.960 -0.000 0.000 0.317 341 G C -0.481 174.417 174.900 -0.005 0.000 1.246 341 G CA -0.716 44.380 45.100 -0.005 0.000 1.012 341 G HN 0.679 nan 8.290 nan 0.000 0.494 342 E N 0.835 121.032 120.200 -0.006 0.000 2.398 342 E HA 0.177 4.527 4.350 -0.000 0.000 0.263 342 E C -1.558 175.040 176.600 -0.004 0.000 1.046 342 E CA -0.927 55.470 56.400 -0.005 0.000 0.908 342 E CB 0.527 30.224 29.700 -0.006 0.000 0.963 342 E HN 0.300 nan 8.360 nan 0.000 0.431 343 P HA 0.027 nan 4.420 nan 0.000 0.273 343 P C -0.478 176.821 177.300 -0.002 0.000 1.250 343 P CA -0.204 62.896 63.100 -0.000 0.000 0.793 343 P CB 0.939 32.640 31.700 0.002 0.000 1.011 344 T N -0.587 113.967 114.554 -0.000 0.000 2.864 344 T HA 0.515 4.865 4.350 -0.000 0.000 0.299 344 T C -0.672 174.033 174.700 0.007 0.000 1.166 344 T CA -0.783 61.315 62.100 -0.002 0.000 1.007 344 T CB 0.623 69.484 68.868 -0.013 0.000 1.219 344 T HN 0.206 nan 8.240 nan 0.000 0.506 345 L N 4.006 125.234 121.223 0.009 0.000 2.375 345 L HA 0.336 4.676 4.340 -0.000 0.000 0.271 345 L C 1.735 178.631 176.870 0.043 0.000 1.107 345 L CA -0.701 54.154 54.840 0.024 0.000 0.806 345 L CB 0.875 42.948 42.059 0.024 0.000 1.146 345 L HN 0.836 nan 8.230 nan 0.000 0.447 346 M N 2.751 122.389 119.600 0.063 0.000 2.115 346 M HA -0.130 4.350 4.480 -0.000 0.000 0.258 346 M C 1.641 178.062 176.300 0.203 0.000 1.071 346 M CA 2.496 57.862 55.300 0.110 0.000 1.100 346 M CB -0.777 31.876 32.600 0.089 0.000 1.292 346 M HN 0.678 nan 8.290 nan 0.000 0.415 347 G N -1.588 107.325 108.800 0.188 0.000 2.920 347 G HA2 0.180 4.140 3.960 -0.000 0.000 0.208 347 G HA3 0.180 4.140 3.960 -0.000 0.000 0.208 347 G C 1.311 176.352 174.900 0.235 0.000 1.159 347 G CA 0.409 45.689 45.100 0.300 0.000 0.784 347 G HN 0.717 nan 8.290 nan 0.000 0.535 348 G N 0.454 109.312 108.800 0.097 0.000 2.448 348 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 348 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 348 G C 1.380 176.234 174.900 -0.077 0.000 1.127 348 G CA 0.886 45.992 45.100 0.011 0.000 0.766 348 G HN 0.519 nan 8.290 nan 0.000 0.552 349 E N -0.560 119.496 120.200 -0.240 0.000 2.216 349 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 349 E C 1.774 178.081 176.600 -0.490 0.000 0.988 349 E CA 0.339 56.457 56.400 -0.471 0.000 0.834 349 E CB -0.031 29.186 29.700 -0.806 0.000 0.772 349 E HN 0.526 nan 8.360 nan 0.000 0.479 350 F N -0.471 119.479 119.950 -0.000 0.000 2.387 350 F HA 0.187 4.714 4.527 -0.000 0.000 0.294 350 F C 2.001 177.801 175.800 -0.000 0.000 1.093 350 F CA 0.700 58.700 58.000 -0.000 0.000 1.420 350 F CB -0.015 38.986 39.000 -0.000 0.000 1.086 350 F HN -0.034 nan 8.300 nan 0.000 0.531 351 G N -0.437 108.445 108.800 0.137 0.000 3.782 351 G HA2 0.052 4.012 3.960 -0.000 0.000 0.288 351 G HA3 0.052 4.012 3.960 -0.000 0.000 0.288 351 G C 0.478 175.402 174.900 0.039 0.000 1.300 351 G CA -0.146 45.003 45.100 0.082 0.000 1.261 351 G HN 0.052 nan 8.290 nan 0.000 0.591 352 D N 0.689 121.105 120.400 0.025 0.000 2.137 352 D HA -0.061 4.579 4.640 -0.000 0.000 0.202 352 D C 2.189 178.495 176.300 0.011 0.000 0.970 352 D CA 0.703 54.706 54.000 0.005 0.000 0.837 352 D CB 0.246 41.038 40.800 -0.013 0.000 0.981 352 D HN 0.456 nan 8.370 nan 0.000 0.475 353 E N 0.620 120.832 120.200 0.020 0.000 2.110 353 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 353 E C 0.956 177.566 176.600 0.016 0.000 0.988 353 E CA 0.868 57.279 56.400 0.018 0.000 0.804 353 E CB 0.045 29.759 29.700 0.023 0.000 0.745 353 E HN 0.295 nan 8.360 nan 0.000 0.458 354 D N 1.113 121.525 120.400 0.020 0.000 2.349 354 D HA -0.050 4.590 4.640 -0.000 0.000 0.224 354 D C 0.163 176.471 176.300 0.014 0.000 1.029 354 D CA 0.428 54.439 54.000 0.018 0.000 0.879 354 D CB -0.149 40.665 40.800 0.022 0.000 0.906 354 D HN 0.434 nan 8.370 nan 0.000 0.528 355 E N 0.971 121.178 120.200 0.012 0.000 2.227 355 E HA 0.516 4.866 4.350 -0.000 0.000 0.282 355 E C -0.039 176.564 176.600 0.006 0.000 1.015 355 E CA -0.533 55.872 56.400 0.008 0.000 0.823 355 E CB 1.778 31.482 29.700 0.006 0.000 1.081 355 E HN -0.095 nan 8.360 nan 0.000 0.396 356 R N 0.000 120.503 120.500 0.005 0.000 2.786 356 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 356 R CA 0.000 56.102 56.100 0.004 0.000 0.921 356 R CB 0.000 30.302 30.300 0.004 0.000 0.687 356 R HN 0.000 nan 8.270 nan 0.000 0.535