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 3cxw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARKRRRHPSG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 R N 1.399 121.901 120.500 0.005 0.000 2.390 2 R HA 0.457 4.797 4.340 0.000 0.000 0.291 2 R C -0.415 175.888 176.300 0.006 0.000 1.070 2 R CA 0.151 56.255 56.100 0.007 0.000 1.014 2 R CB 0.713 31.019 30.300 0.010 0.000 1.007 2 R HN 0.078 nan 8.270 nan 0.000 0.466 3 K N 4.348 124.751 120.400 0.005 0.000 2.248 3 K HA 0.173 4.493 4.320 0.000 0.000 0.281 3 K C -0.657 175.944 176.600 0.003 0.000 1.054 3 K CA -0.495 55.792 56.287 -0.001 0.000 0.903 3 K CB 0.852 33.346 32.500 -0.008 0.000 1.077 3 K HN 0.726 nan 8.250 nan 0.000 0.474 4 R N 3.344 123.845 120.500 0.000 0.000 2.312 4 R HA 0.443 4.783 4.340 0.000 0.000 0.311 4 R C -0.219 176.066 176.300 -0.026 0.000 1.004 4 R CA -0.560 55.545 56.100 0.008 0.000 0.902 4 R CB 0.667 30.977 30.300 0.017 0.000 1.073 4 R HN 0.864 nan 8.270 nan 0.000 0.457 5 R N 2.990 123.452 120.500 -0.064 0.000 2.771 5 R HA 0.477 4.817 4.340 0.000 0.000 0.274 5 R C -0.835 175.324 176.300 -0.235 0.000 0.987 5 R CA -1.103 54.892 56.100 -0.175 0.000 0.908 5 R CB 1.576 31.715 30.300 -0.270 0.000 1.213 5 R HN 0.492 nan 8.270 nan 0.000 0.468 6 R N 0.883 121.277 120.500 -0.176 0.000 2.707 6 R HA 0.197 4.537 4.340 0.000 0.000 0.270 6 R C -0.644 175.489 176.300 -0.279 0.000 1.083 6 R CA -0.203 55.840 56.100 -0.095 0.000 1.182 6 R CB 0.334 30.611 30.300 -0.039 0.000 1.084 6 R HN 0.612 nan 8.270 nan 0.000 0.528 7 H N 0.563 119.633 119.070 -0.000 0.000 2.679 7 H HA 0.260 4.816 4.556 -0.000 0.000 0.360 7 H C -2.047 173.281 175.328 -0.000 0.000 1.105 7 H CA -1.735 54.313 56.048 -0.000 0.000 1.196 7 H CB 1.040 30.802 29.762 -0.000 0.000 1.636 7 H HN 0.472 nan 8.280 nan 0.000 0.531 8 P HA 0.122 nan 4.420 nan 0.000 0.276 8 P C -0.600 176.733 177.300 0.055 0.000 1.230 8 P CA -0.580 62.553 63.100 0.056 0.000 0.776 8 P CB 0.978 32.699 31.700 0.035 0.000 0.888 9 S N 1.289 117.011 115.700 0.037 0.000 3.919 9 S HA 0.541 5.011 4.470 0.000 0.000 0.245 9 S C 0.600 175.212 174.600 0.019 0.000 1.344 9 S CA -0.160 58.056 58.200 0.027 0.000 0.896 9 S CB -0.273 62.940 63.200 0.020 0.000 1.557 9 S HN 0.890 nan 8.310 nan 0.000 0.468 10 G N 0.000 108.812 108.800 0.020 0.000 5.446 10 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G CA 0.000 45.109 45.100 0.014 0.000 0.502 10 G HN 0.000 nan 8.290 nan 0.000 0.925