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 2arq_1_P DATA FIRST_RESID 345 DATA SEQUENCE TEAAAGDGGV MTGR 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 345 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 345 T C 0.000 174.700 174.700 -0.000 0.000 1.109 345 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 345 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 346 E N 1.877 122.077 120.200 -0.000 0.000 2.151 346 E HA 0.746 5.096 4.350 -0.000 0.000 0.275 346 E C -0.837 175.763 176.600 -0.000 0.000 0.936 346 E CA -0.691 55.709 56.400 -0.000 0.000 0.777 346 E CB 0.996 30.696 29.700 -0.000 0.000 1.108 346 E HN 0.792 9.152 8.360 -0.000 0.000 0.401 347 A N 2.917 125.737 122.820 -0.000 0.000 2.475 347 A HA 0.890 5.210 4.320 -0.000 0.000 0.301 347 A C -1.404 176.180 177.584 -0.000 0.000 1.059 347 A CA -0.147 51.890 52.037 -0.000 0.000 0.710 347 A CB 1.857 20.857 19.000 -0.000 0.000 1.288 347 A HN 0.695 8.845 8.150 -0.000 0.000 0.408 348 A N 0.056 122.876 122.820 -0.000 0.000 2.606 348 A HA 1.029 5.349 4.320 -0.000 0.000 0.293 348 A C -0.590 176.994 177.584 -0.000 0.000 1.082 348 A CA -0.007 52.030 52.037 -0.000 0.000 0.685 348 A CB 1.300 20.300 19.000 -0.000 0.000 1.284 348 A HN 2.681 10.831 8.150 -0.000 0.000 0.408 349 A N -0.307 122.513 122.820 -0.000 0.000 2.594 349 A HA 0.890 5.210 4.320 -0.000 0.000 0.295 349 A C -0.247 177.337 177.584 -0.000 0.000 1.071 349 A CA 0.004 52.041 52.037 -0.000 0.000 0.685 349 A CB 1.407 20.407 19.000 -0.000 0.000 1.285 349 A HN 2.308 10.458 8.150 -0.000 0.000 0.405 350 G N -0.214 108.586 108.800 -0.000 0.000 2.524 350 G HA2 0.598 4.558 3.960 -0.000 0.000 0.310 350 G HA3 0.598 4.558 3.960 -0.000 0.000 0.310 350 G C -1.849 173.051 174.900 -0.000 0.000 1.279 350 G CA -0.336 44.764 45.100 -0.000 0.000 0.974 350 G HN 0.733 9.023 8.290 -0.000 0.000 0.484 351 D N -0.693 119.707 120.400 -0.000 0.000 2.896 351 D HA 0.599 5.239 4.640 -0.000 0.000 0.241 351 D C -0.071 176.229 176.300 -0.000 0.000 1.188 351 D CA -0.254 53.746 54.000 -0.000 0.000 0.879 351 D CB 1.871 42.671 40.800 -0.000 0.000 1.553 351 D HN 0.624 8.994 8.370 -0.000 0.000 0.515 352 G N 1.388 110.188 108.800 -0.000 0.000 2.683 352 G HA2 0.555 4.515 3.960 -0.000 0.000 0.299 352 G HA3 0.555 4.515 3.960 -0.000 0.000 0.299 352 G C -0.265 174.635 174.900 -0.000 0.000 1.432 352 G CA -0.872 44.228 45.100 -0.000 0.000 0.978 352 G HN 0.490 8.780 8.290 -0.000 0.000 0.513 353 G N 0.524 109.324 108.800 -0.000 0.000 2.320 353 G HA2 0.476 4.436 3.960 -0.000 0.000 0.300 353 G HA3 0.476 4.436 3.960 -0.000 0.000 0.300 353 G C -0.356 174.544 174.900 -0.000 0.000 1.126 353 G CA -0.293 44.807 45.100 -0.000 0.000 0.896 353 G HN 0.712 9.002 8.290 -0.000 0.000 0.436 354 V N 4.996 124.910 119.914 -0.000 0.000 2.333 354 V HA 0.293 4.413 4.120 -0.000 0.000 0.274 354 V C -0.021 176.073 176.094 -0.000 0.000 1.028 354 V CA -0.779 61.521 62.300 -0.000 0.000 0.851 354 V CB 1.118 32.941 31.823 -0.000 0.000 1.000 354 V HN 0.624 8.814 8.190 -0.000 0.000 0.456 355 M N 4.076 123.676 119.600 -0.000 0.000 2.144 355 M HA 0.460 4.940 4.480 -0.000 0.000 0.356 355 M C 0.045 176.345 176.300 -0.000 0.000 1.217 355 M CA 0.092 55.392 55.300 -0.000 0.000 1.087 355 M CB 0.992 33.592 32.600 -0.000 0.000 1.609 355 M HN 0.555 8.845 8.290 -0.000 0.000 0.467 356 T N 1.524 116.078 114.554 -0.000 0.000 2.887 356 T HA 0.672 5.022 4.350 -0.000 0.000 0.288 356 T C 0.401 175.101 174.700 -0.000 0.000 1.021 356 T CA -0.727 61.373 62.100 -0.000 0.000 1.000 356 T CB 1.987 70.855 68.868 -0.000 0.000 1.034 356 T HN 0.824 9.064 8.240 -0.000 0.000 0.467 357 G N 1.626 110.426 108.800 -0.000 0.000 2.467 357 G HA2 0.567 4.527 3.960 -0.000 0.000 0.257 357 G HA3 0.567 4.527 3.960 -0.000 0.000 0.257 357 G C -0.118 174.782 174.900 -0.000 0.000 1.227 357 G CA -0.655 44.445 45.100 -0.000 0.000 0.835 357 G HN 0.824 9.114 8.290 -0.000 0.000 0.556 358 R N 0.000 120.500 120.500 -0.000 0.000 2.786 358 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 358 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 358 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 358 R HN 0.000 8.270 8.270 -0.000 0.000 0.535