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 2bvp_1_C DATA FIRST_RESID 1 DATA SEQUENCE ISPRTLDAW 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.121 176.117 0.007 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 38.003 38.000 0.005 0.000 1.214 2 S N 7.097 122.801 115.700 0.007 0.000 2.580 2 S HA 0.619 5.088 4.470 -0.000 0.000 0.274 2 S C -2.437 172.169 174.600 0.010 0.000 1.329 2 S CA -0.872 57.333 58.200 0.008 0.000 1.036 2 S CB 0.757 63.962 63.200 0.007 0.000 0.919 2 S HN 0.477 nan 8.310 nan 0.000 0.515 3 P HA 0.378 nan 4.420 nan 0.000 0.275 3 P C -0.416 176.893 177.300 0.015 0.000 1.227 3 P CA -0.541 62.568 63.100 0.015 0.000 0.781 3 P CB 0.718 32.430 31.700 0.019 0.000 0.906 4 R N 0.089 120.598 120.500 0.014 0.000 2.359 4 R HA 0.106 4.446 4.340 -0.000 0.000 0.231 4 R C 0.336 176.647 176.300 0.017 0.000 0.913 4 R CA 0.220 56.328 56.100 0.013 0.000 1.075 4 R CB -0.827 29.479 30.300 0.010 0.000 1.087 4 R HN 0.535 nan 8.270 nan 0.000 0.515 5 T N -0.734 113.833 114.554 0.022 0.000 2.848 5 T HA 0.273 4.623 4.350 -0.000 0.000 0.283 5 T C 0.188 174.910 174.700 0.037 0.000 0.919 5 T CA -0.193 61.923 62.100 0.028 0.000 1.071 5 T CB 0.171 69.056 68.868 0.029 0.000 0.912 5 T HN -0.002 nan 8.240 nan 0.000 0.570 6 L N 4.169 125.412 121.223 0.034 0.000 2.295 6 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 6 L C -0.451 176.449 176.870 0.050 0.000 1.018 6 L CA -0.596 54.267 54.840 0.037 0.000 0.841 6 L CB 0.841 42.913 42.059 0.021 0.000 1.218 6 L HN 0.661 nan 8.230 nan 0.000 0.424 7 D N 3.369 123.819 120.400 0.082 0.000 2.502 7 D HA 0.403 5.043 4.640 -0.000 0.000 0.249 7 D C -0.133 176.264 176.300 0.162 0.000 1.092 7 D CA -0.299 53.764 54.000 0.106 0.000 0.839 7 D CB 2.716 43.580 40.800 0.108 0.000 1.264 7 D HN 0.455 nan 8.370 nan 0.000 0.511 8 A N 2.253 125.150 122.820 0.129 0.000 2.462 8 A HA 0.223 4.543 4.320 -0.000 0.000 0.243 8 A C -0.079 177.685 177.584 0.301 0.000 1.076 8 A CA -0.195 51.933 52.037 0.151 0.000 0.773 8 A CB 0.292 19.346 19.000 0.089 0.000 1.010 8 A HN 0.449 nan 8.150 nan 0.000 0.493 9 W N 0.000 121.300 121.300 -0.000 0.000 2.388 9 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 9 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 9 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 9 W HN 0.000 nan 8.180 nan 0.000 0.535