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 1a9e_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPPLDITPY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.871 176.870 0.002 0.000 1.165 1 L CA 0.000 54.841 54.840 0.002 0.000 0.813 1 L CB 0.000 42.060 42.059 0.001 0.000 0.961 2 P HA 0.670 nan 4.420 nan 0.000 0.278 2 P C -2.757 174.544 177.300 0.002 0.000 1.258 2 P CA -0.876 62.227 63.100 0.004 0.000 0.811 2 P CB 0.476 32.180 31.700 0.006 0.000 1.063 3 P HA 0.212 nan 4.420 nan 0.000 0.282 3 P C -0.637 176.662 177.300 -0.001 0.000 1.259 3 P CA -0.667 62.432 63.100 -0.002 0.000 0.826 3 P CB 0.971 32.667 31.700 -0.005 0.000 1.064 4 L N 2.380 123.601 121.223 -0.003 0.000 2.369 4 L HA 0.151 4.491 4.340 0.000 0.000 0.279 4 L C 0.021 176.887 176.870 -0.006 0.000 1.108 4 L CA 0.533 55.372 54.840 -0.003 0.000 0.852 4 L CB -0.301 41.756 42.059 -0.003 0.000 1.169 4 L HN 0.453 nan 8.230 nan 0.000 0.452 5 D N 5.160 125.558 120.400 -0.002 0.000 2.441 5 D HA 0.051 4.691 4.640 0.000 0.000 0.221 5 D C 0.797 177.093 176.300 -0.006 0.000 1.156 5 D CA -0.089 53.907 54.000 -0.007 0.000 0.896 5 D CB 1.226 42.031 40.800 0.009 0.000 1.028 5 D HN 0.539 nan 8.370 nan 0.000 0.509 6 I N 2.003 122.562 120.570 -0.017 0.000 3.708 6 I HA -0.004 4.166 4.170 0.000 0.000 0.302 6 I C 0.262 176.369 176.117 -0.017 0.000 1.255 6 I CA 0.624 61.917 61.300 -0.012 0.000 1.362 6 I CB 0.583 38.576 38.000 -0.011 0.000 1.100 6 I HN 0.072 nan 8.210 nan 0.000 0.434 7 T N 3.393 117.924 114.554 -0.038 0.000 2.749 7 T HA 0.505 4.855 4.350 0.000 0.000 0.287 7 T C -2.100 172.562 174.700 -0.065 0.000 0.970 7 T CA -1.001 61.069 62.100 -0.049 0.000 0.980 7 T CB 0.965 69.792 68.868 -0.067 0.000 0.924 7 T HN -0.018 nan 8.240 nan 0.000 0.456 8 P HA 0.312 nan 4.420 nan 0.000 0.274 8 P C -0.402 176.906 177.300 0.013 0.000 1.256 8 P CA -0.638 62.488 63.100 0.043 0.000 0.795 8 P CB 0.429 32.171 31.700 0.069 0.000 1.038 9 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 9 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 9 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 9 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758