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_L 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 0.001 0.000 2.045 336 D CA 0.000 54.001 54.000 0.001 0.000 0.868 336 D CB 0.000 40.801 40.800 0.001 0.000 0.688 337 V N 3.021 122.935 119.914 0.000 0.000 2.350 337 V HA 0.506 4.626 4.120 0.000 0.000 0.276 337 V C 0.235 176.329 176.094 -0.000 0.000 1.028 337 V CA 0.209 62.509 62.300 0.000 0.000 0.860 337 V CB 1.264 33.087 31.823 0.000 0.000 0.990 337 V HN 0.056 nan 8.190 nan 0.000 0.453 338 M N 4.169 123.769 119.600 -0.000 0.000 2.796 338 M HA 0.663 5.143 4.480 0.000 0.000 0.303 338 M C -1.004 175.295 176.300 -0.001 0.000 1.240 338 M CA -0.815 54.485 55.300 -0.001 0.000 0.831 338 M CB 2.578 35.178 32.600 -0.001 0.000 1.750 338 M HN 0.293 nan 8.290 nan 0.000 0.484 339 V N 1.405 121.318 119.914 -0.002 0.000 2.459 339 V HA 0.362 4.482 4.120 0.000 0.000 0.295 339 V C -0.454 175.639 176.094 -0.002 0.000 1.029 339 V CA -1.012 61.287 62.300 -0.002 0.000 0.874 339 V CB 1.639 33.461 31.823 -0.002 0.000 0.985 339 V HN 0.571 nan 8.190 nan 0.000 0.438 340 V N 4.579 124.492 119.914 -0.002 0.000 2.585 340 V HA 0.415 4.535 4.120 0.000 0.000 0.296 340 V C 1.048 177.140 176.094 -0.003 0.000 1.035 340 V CA 0.823 63.122 62.300 -0.002 0.000 1.084 340 V CB 0.642 32.464 31.823 -0.001 0.000 0.953 340 V HN 1.035 nan 8.190 nan 0.000 0.483 341 G N 3.724 112.522 108.800 -0.003 0.000 2.795 341 G HA2 0.518 4.478 3.960 0.000 0.000 0.267 341 G HA3 0.518 4.478 3.960 0.000 0.000 0.267 341 G C -0.511 174.386 174.900 -0.004 0.000 1.362 341 G CA -0.692 44.405 45.100 -0.005 0.000 1.048 341 G HN 0.650 nan 8.290 nan 0.000 0.547 342 E N 0.848 121.044 120.200 -0.006 0.000 2.366 342 E HA 0.271 4.621 4.350 0.000 0.000 0.266 342 E C -1.607 174.990 176.600 -0.005 0.000 1.051 342 E CA -1.084 55.313 56.400 -0.005 0.000 0.884 342 E CB 0.725 30.421 29.700 -0.006 0.000 1.006 342 E HN 0.285 nan 8.360 nan 0.000 0.417 343 P HA 0.072 nan 4.420 nan 0.000 0.274 343 P C -0.534 176.764 177.300 -0.003 0.000 1.260 343 P CA -0.292 62.808 63.100 -0.001 0.000 0.793 343 P CB 0.893 32.594 31.700 0.002 0.000 1.048 344 T N -0.962 113.591 114.554 -0.002 0.000 2.868 344 T HA 0.496 4.846 4.350 0.000 0.000 0.306 344 T C -0.801 173.901 174.700 0.005 0.000 1.224 344 T CA -0.768 61.329 62.100 -0.005 0.000 1.012 344 T CB 0.581 69.440 68.868 -0.016 0.000 1.221 344 T HN 0.216 nan 8.240 nan 0.000 0.499 345 L N 4.319 125.546 121.223 0.007 0.000 2.371 345 L HA 0.333 4.673 4.340 0.000 0.000 0.272 345 L C 1.792 178.686 176.870 0.040 0.000 1.124 345 L CA -0.697 54.156 54.840 0.022 0.000 0.816 345 L CB 0.801 42.873 42.059 0.022 0.000 1.129 345 L HN 0.841 nan 8.230 nan 0.000 0.448 346 M N 2.800 122.436 119.600 0.061 0.000 2.115 346 M HA -0.127 4.353 4.480 0.000 0.000 0.258 346 M C 1.613 178.032 176.300 0.199 0.000 1.071 346 M CA 2.478 57.843 55.300 0.108 0.000 1.100 346 M CB -0.728 31.925 32.600 0.088 0.000 1.292 346 M HN 0.673 nan 8.290 nan 0.000 0.415 347 G N -1.639 107.272 108.800 0.186 0.000 3.026 347 G HA2 0.219 4.179 3.960 0.000 0.000 0.208 347 G HA3 0.219 4.179 3.960 0.000 0.000 0.208 347 G C 1.279 176.314 174.900 0.225 0.000 1.169 347 G CA 0.358 45.638 45.100 0.300 0.000 0.788 347 G HN 0.710 nan 8.290 nan 0.000 0.533 348 G N 0.419 109.275 108.800 0.093 0.000 2.443 348 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 348 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 348 G C 1.348 176.204 174.900 -0.073 0.000 1.131 348 G CA 0.837 45.945 45.100 0.012 0.000 0.775 348 G HN 0.519 nan 8.290 nan 0.000 0.547 349 E N -0.583 119.481 120.200 -0.228 0.000 2.216 349 E HA -0.008 4.342 4.350 0.000 0.000 0.192 349 E C 1.700 178.008 176.600 -0.487 0.000 0.988 349 E CA 0.334 56.459 56.400 -0.458 0.000 0.834 349 E CB -0.027 29.200 29.700 -0.789 0.000 0.772 349 E HN 0.522 nan 8.360 nan 0.000 0.479 350 F N -0.541 119.409 119.950 -0.000 0.000 2.473 350 F HA 0.196 4.723 4.527 -0.000 0.000 0.294 350 F C 1.961 177.761 175.800 -0.000 0.000 1.103 350 F CA 0.667 58.667 58.000 -0.000 0.000 1.442 350 F CB 0.064 39.064 39.000 -0.000 0.000 1.097 350 F HN -0.038 nan 8.300 nan 0.000 0.547 351 G N -0.432 108.450 108.800 0.137 0.000 3.782 351 G HA2 0.058 4.018 3.960 0.000 0.000 0.288 351 G HA3 0.058 4.018 3.960 0.000 0.000 0.288 351 G C 0.457 175.381 174.900 0.040 0.000 1.300 351 G CA -0.154 44.995 45.100 0.083 0.000 1.261 351 G HN 0.043 nan 8.290 nan 0.000 0.591 352 D N 0.592 121.008 120.400 0.027 0.000 2.162 352 D HA -0.057 4.583 4.640 0.000 0.000 0.203 352 D C 2.185 178.493 176.300 0.012 0.000 0.967 352 D CA 0.670 54.673 54.000 0.006 0.000 0.840 352 D CB 0.261 41.054 40.800 -0.012 0.000 0.972 352 D HN 0.445 nan 8.370 nan 0.000 0.482 353 E N 0.584 120.797 120.200 0.021 0.000 2.110 353 E HA -0.137 4.213 4.350 0.000 0.000 0.193 353 E C 0.926 177.536 176.600 0.016 0.000 0.988 353 E CA 0.848 57.259 56.400 0.018 0.000 0.804 353 E CB 0.061 29.775 29.700 0.024 0.000 0.745 353 E HN 0.302 nan 8.360 nan 0.000 0.458 354 D N 0.611 121.023 120.400 0.021 0.000 2.355 354 D HA -0.019 4.621 4.640 0.000 0.000 0.218 354 D C 0.264 176.573 176.300 0.014 0.000 1.004 354 D CA 0.321 54.331 54.000 0.018 0.000 0.880 354 D CB -0.016 40.798 40.800 0.022 0.000 0.911 354 D HN 0.166 nan 8.370 nan 0.000 0.528 355 E N 1.176 121.383 120.200 0.012 0.000 2.338 355 E HA 0.129 4.479 4.350 0.000 0.000 0.272 355 E C -0.103 176.501 176.600 0.006 0.000 1.029 355 E CA -0.244 56.161 56.400 0.008 0.000 0.872 355 E CB 0.664 30.367 29.700 0.005 0.000 1.015 355 E HN -0.198 nan 8.360 nan 0.000 0.417 356 R N 3.420 123.922 120.500 0.005 0.000 2.686 356 R HA 0.419 4.759 4.340 0.000 0.000 0.286 356 R C -0.844 175.457 176.300 0.002 0.000 0.969 356 R CA -0.913 55.190 56.100 0.003 0.000 0.898 356 R CB 1.101 31.403 30.300 0.004 0.000 1.183 356 R HN 0.532 nan 8.270 nan 0.000 0.456 357 L N 3.357 124.581 121.223 0.001 0.000 2.292 357 L HA 0.475 4.815 4.340 0.000 0.000 0.284 357 L C 0.335 177.206 176.870 0.001 0.000 1.065 357 L CA -0.420 54.420 54.840 0.000 0.000 0.806 357 L CB 0.810 42.868 42.059 -0.001 0.000 1.175 357 L HN 0.386 nan 8.230 nan 0.000 0.431 358 I N 2.527 123.098 120.570 0.000 0.000 2.312 358 I HA 0.149 4.319 4.170 0.000 0.000 0.291 358 I C 0.061 176.178 176.117 0.000 0.000 1.031 358 I CA -0.050 61.250 61.300 0.001 0.000 1.293 358 I CB 1.017 39.017 38.000 0.001 0.000 1.403 358 I HN 0.558 nan 8.210 nan 0.000 0.484 359 T N 6.022 120.576 114.554 0.000 0.000 2.743 359 T HA 0.282 4.632 4.350 0.000 0.000 0.293 359 T C 0.114 174.814 174.700 -0.000 0.000 0.945 359 T CA -0.498 61.602 62.100 -0.000 0.000 1.030 359 T CB 0.648 69.516 68.868 -0.000 0.000 0.912 359 T HN 0.373 nan 8.240 nan 0.000 0.483 360 R N 3.736 124.236 120.500 -0.000 0.000 2.216 360 R HA 0.498 4.838 4.340 0.000 0.000 0.332 360 R C -0.971 175.329 176.300 -0.000 0.000 1.056 360 R CA -0.190 55.910 56.100 -0.000 0.000 0.901 360 R CB -0.130 30.170 30.300 -0.000 0.000 1.039 360 R HN 0.592 nan 8.270 nan 0.000 0.456 361 L N 2.697 123.920 121.223 -0.000 0.000 2.319 361 L HA 0.549 4.889 4.340 0.000 0.000 0.267 361 L C -0.094 176.776 176.870 -0.000 0.000 1.011 361 L CA -0.969 53.871 54.840 -0.000 0.000 0.818 361 L CB 2.263 44.322 42.059 -0.000 0.000 1.316 361 L HN 0.581 nan 8.230 nan 0.000 0.432 362 E N 1.145 121.345 120.200 -0.000 0.000 2.199 362 E HA 0.293 4.643 4.350 0.000 0.000 0.269 362 E C -1.202 175.397 176.600 -0.000 0.000 0.899 362 E CA -0.779 55.621 56.400 -0.000 0.000 0.772 362 E CB 2.296 31.996 29.700 -0.000 0.000 1.155 362 E HN 0.311 nan 8.360 nan 0.000 0.408 363 N N 1.567 120.267 118.700 -0.000 0.000 2.430 363 N HA 0.314 5.054 4.740 0.000 0.000 0.292 363 N C -1.018 174.492 175.510 0.000 0.000 1.051 363 N CA -0.111 52.939 53.050 0.000 0.000 0.917 363 N CB 1.360 39.847 38.487 0.000 0.000 1.164 363 N HN 0.538 nan 8.380 nan 0.000 0.484 364 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