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 1sg8_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.383 110.192 108.800 0.014 0.000 2.157 2 G HA2 -0.131 3.829 3.960 0.000 0.000 0.248 2 G HA3 -0.131 3.829 3.960 0.000 0.000 0.248 2 G C -0.434 174.479 174.900 0.022 0.000 0.979 2 G CA 0.382 45.490 45.100 0.013 0.000 0.650 2 G HN 1.437 nan 8.290 nan 0.000 0.529 3 L N 1.291 122.532 121.223 0.029 0.000 2.295 3 L HA 0.484 4.824 4.340 0.000 0.000 0.281 3 L C 0.818 177.724 176.870 0.061 0.000 1.018 3 L CA -0.900 53.965 54.840 0.042 0.000 0.841 3 L CB 1.130 43.209 42.059 0.033 0.000 1.218 3 L HN 0.075 nan 8.230 nan 0.000 0.424 4 R N 3.883 124.441 120.500 0.097 0.000 2.351 4 R HA 0.104 4.444 4.340 0.000 0.000 0.318 4 R C -1.570 174.805 176.300 0.125 0.000 1.055 4 R CA -1.535 54.653 56.100 0.147 0.000 0.968 4 R CB 0.464 30.924 30.300 0.267 0.000 0.974 4 R HN 0.319 nan 8.270 nan 0.000 0.439 5 P HA -0.217 nan 4.420 nan 0.000 0.216 5 P C 0.767 178.047 177.300 -0.033 0.000 1.154 5 P CA 1.122 64.234 63.100 0.020 0.000 0.865 5 P CB 0.244 31.952 31.700 0.014 0.000 0.789 6 L N -3.592 117.589 121.223 -0.069 0.000 2.591 6 L HA 0.145 4.485 4.340 0.000 0.000 0.228 6 L C 1.303 177.763 176.870 -0.684 0.000 1.133 6 L CA 1.077 55.715 54.840 -0.337 0.000 0.880 6 L CB -1.247 40.568 42.059 -0.406 0.000 1.033 6 L HN -0.047 nan 8.230 nan 0.000 0.450 7 F N -0.897 119.053 119.950 -0.000 0.000 2.009 7 F HA 0.121 4.648 4.527 -0.000 0.000 0.228 7 F C 2.159 177.959 175.800 -0.000 0.000 1.168 7 F CA -0.141 57.859 58.000 -0.000 0.000 1.286 7 F CB -0.221 38.779 39.000 -0.000 0.000 1.725 7 F HN -0.186 nan 8.300 nan 0.000 0.418 8 E N 0.828 121.157 120.200 0.215 0.000 2.085 8 E HA -0.182 4.168 4.350 0.000 0.000 0.194 8 E C 1.768 178.404 176.600 0.061 0.000 0.994 8 E CA 1.274 57.741 56.400 0.111 0.000 0.801 8 E CB -0.219 29.532 29.700 0.085 0.000 0.743 8 E HN 0.011 nan 8.360 nan 0.000 0.453 9 K N 0.394 120.822 120.400 0.048 0.000 2.280 9 K HA -0.057 4.264 4.320 0.000 0.000 0.202 9 K C 0.941 177.541 176.600 -0.000 0.000 1.047 9 K CA 1.092 57.390 56.287 0.018 0.000 0.942 9 K CB 0.153 32.660 32.500 0.010 0.000 0.739 9 K HN -0.009 nan 8.250 nan 0.000 0.457 10 K N -1.085 119.309 120.400 -0.011 0.000 2.413 10 K HA 0.207 4.527 4.320 0.000 0.000 0.204 10 K C -0.321 176.273 176.600 -0.011 0.000 1.041 10 K CA 0.146 56.416 56.287 -0.029 0.000 1.082 10 K CB 0.889 33.344 32.500 -0.075 0.000 0.871 10 K HN -0.119 nan 8.250 nan 0.000 0.535 11 S N 0.939 116.648 115.700 0.015 0.000 3.635 11 S HA -0.140 4.330 4.470 0.000 0.000 0.328 11 S C -0.264 174.359 174.600 0.038 0.000 1.135 11 S CA 0.521 58.737 58.200 0.028 0.000 0.942 11 S CB -1.357 61.852 63.200 0.015 0.000 0.930 11 S HN 0.293 nan 8.310 nan 0.000 0.512 12 L N 0.807 122.063 121.223 0.055 0.000 2.329 12 L HA 0.555 4.895 4.340 0.000 0.000 0.279 12 L C 0.843 177.849 176.870 0.228 0.000 1.014 12 L CA -0.736 54.154 54.840 0.082 0.000 0.814 12 L CB 1.306 43.359 42.059 -0.011 0.000 1.257 12 L HN 0.170 nan 8.230 nan 0.000 0.424 13 E N 2.850 123.172 120.200 0.202 0.000 3.262 13 E HA 0.680 5.030 4.350 0.000 0.000 0.257 13 E C -0.702 176.053 176.600 0.258 0.000 1.195 13 E CA -0.745 55.776 56.400 0.200 0.000 1.160 13 E CB 1.373 31.125 29.700 0.086 0.000 1.416 13 E HN 0.242 nan 8.360 nan 0.000 0.630 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.170 4.170 0.000 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494