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 2c3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE KRRRHPSG 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.289 56.287 0.003 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 R N 1.871 122.370 120.500 -0.001 0.000 2.265 2 R HA 0.316 4.656 4.340 0.000 0.000 0.319 2 R C -1.096 175.183 176.300 -0.035 0.000 1.006 2 R CA -0.357 55.744 56.100 0.002 0.000 0.880 2 R CB 0.825 31.130 30.300 0.009 0.000 1.077 2 R HN 0.189 nan 8.270 nan 0.000 0.454 3 R N 2.107 122.562 120.500 -0.076 0.000 2.764 3 R HA 0.458 4.798 4.340 0.000 0.000 0.270 3 R C -1.033 175.105 176.300 -0.269 0.000 1.014 3 R CA -1.155 54.841 56.100 -0.172 0.000 0.904 3 R CB 1.105 31.264 30.300 -0.237 0.000 1.236 3 R HN 0.423 nan 8.270 nan 0.000 0.466 4 R N 0.430 120.799 120.500 -0.219 0.000 2.615 4 R HA 0.244 4.584 4.340 0.000 0.000 0.270 4 R C -0.674 175.425 176.300 -0.335 0.000 1.081 4 R CA -0.419 55.590 56.100 -0.152 0.000 1.154 4 R CB 0.428 30.691 30.300 -0.062 0.000 1.063 4 R HN 0.605 nan 8.270 nan 0.000 0.519 5 H N 1.527 120.597 119.070 -0.000 0.000 2.860 5 H HA 0.222 4.778 4.556 -0.000 0.000 0.312 5 H C -1.940 173.388 175.328 -0.000 0.000 0.995 5 H CA -1.707 54.340 56.048 -0.000 0.000 1.311 5 H CB 0.664 30.426 29.762 -0.000 0.000 1.478 5 H HN 0.460 nan 8.280 nan 0.000 0.508 6 P HA 0.084 nan 4.420 nan 0.000 0.269 6 P C -0.036 177.298 177.300 0.056 0.000 1.209 6 P CA -0.305 62.827 63.100 0.053 0.000 0.776 6 P CB 1.033 32.750 31.700 0.028 0.000 0.876 7 S N 0.110 115.833 115.700 0.038 0.000 2.576 7 S HA 0.465 4.935 4.470 0.000 0.000 0.272 7 S C 0.739 175.352 174.600 0.022 0.000 1.352 7 S CA 0.831 59.047 58.200 0.027 0.000 1.021 7 S CB -0.007 63.204 63.200 0.019 0.000 0.887 7 S HN 1.085 nan 8.310 nan 0.000 0.542 8 G N 0.000 108.810 108.800 0.016 0.000 5.446 8 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G CA 0.000 45.108 45.100 0.013 0.000 0.502 8 G HN 0.000 nan 8.290 nan 0.000 0.925