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 2r0l_1_B DATA FIRST_RESID 388 DATA SEQUENCE PGRQACGRRH 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 388 P HA 0.000 nan 4.420 nan 0.000 0.216 388 P C 0.000 177.300 177.300 0.001 0.000 1.155 388 P CA 0.000 63.101 63.100 0.001 0.000 0.800 388 P CB 0.000 31.701 31.700 0.001 0.000 0.726 389 G N 0.534 109.335 108.800 0.001 0.000 2.630 389 G HA2 0.216 4.176 3.960 0.000 0.000 0.195 389 G HA3 0.216 4.176 3.960 0.000 0.000 0.195 389 G C -0.189 174.712 174.900 0.000 0.000 1.493 389 G CA -0.017 45.084 45.100 0.001 0.000 0.890 389 G HN 0.661 nan 8.290 nan 0.000 0.475 390 R N 0.444 120.944 120.500 0.001 0.000 2.561 390 R HA 0.308 4.648 4.340 0.000 0.000 0.297 390 R C -0.889 175.412 176.300 0.001 0.000 0.969 390 R CA -0.743 55.357 56.100 0.000 0.000 0.879 390 R CB 2.032 32.331 30.300 -0.001 0.000 1.178 390 R HN 0.567 nan 8.270 nan 0.000 0.445 391 Q N 2.121 121.922 119.800 0.001 0.000 2.274 391 Q HA 0.461 4.801 4.340 0.000 0.000 0.256 391 Q C -1.186 174.816 176.000 0.003 0.000 0.927 391 Q CA -0.413 55.392 55.803 0.003 0.000 0.939 391 Q CB 1.922 30.662 28.738 0.003 0.000 1.201 391 Q HN 0.640 nan 8.270 nan 0.000 0.426 392 A N 3.656 126.479 122.820 0.005 0.000 2.249 392 A HA 0.677 4.997 4.320 0.000 0.000 0.314 392 A C -0.132 177.458 177.584 0.011 0.000 1.290 392 A CA -0.225 51.816 52.037 0.007 0.000 0.893 392 A CB -0.269 18.737 19.000 0.010 0.000 1.165 392 A HN 1.048 nan 8.150 nan 0.000 0.530 393 C N -0.833 118.472 119.300 0.009 0.000 3.312 393 C HA 0.842 5.303 4.460 0.000 0.000 0.332 393 C C 0.978 175.974 174.990 0.011 0.000 1.340 393 C CA -0.095 58.930 59.018 0.012 0.000 1.265 393 C CB 0.881 28.626 27.740 0.009 0.000 1.563 393 C HN 2.696 nan 8.230 nan 0.000 0.471 394 G N 1.011 109.820 108.800 0.014 0.000 2.168 394 G HA2 -0.173 3.787 3.960 0.000 0.000 0.257 394 G HA3 -0.173 3.787 3.960 0.000 0.000 0.257 394 G C -0.273 174.634 174.900 0.013 0.000 0.997 394 G CA 0.840 45.948 45.100 0.013 0.000 0.708 394 G HN 1.169 nan 8.290 nan 0.000 0.520 395 R N -0.024 120.487 120.500 0.019 0.000 2.437 395 R HA 0.688 5.028 4.340 0.000 0.000 0.310 395 R C 1.054 177.381 176.300 0.045 0.000 0.955 395 R CA -0.767 55.339 56.100 0.010 0.000 0.851 395 R CB 0.681 30.969 30.300 -0.019 0.000 1.161 395 R HN 0.385 nan 8.270 nan 0.000 0.446 396 R N 0.991 121.517 120.500 0.043 0.000 2.811 396 R HA 0.361 4.701 4.340 0.000 0.000 0.237 396 R C 0.189 176.559 176.300 0.116 0.000 1.231 396 R CA -0.318 55.842 56.100 0.100 0.000 1.070 396 R CB 0.332 30.670 30.300 0.063 0.000 1.126 396 R HN 0.561 nan 8.270 nan 0.000 0.540 397 H N 0.000 119.070 119.070 -0.000 0.000 2.539 397 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 397 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 397 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 397 H HN 0.000 nan 8.280 nan 0.000 0.496