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 4htc_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEG 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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.024 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 0.999 109.807 108.800 0.014 0.000 2.296 2 G HA2 -0.204 3.757 3.960 0.000 0.000 0.282 2 G HA3 -0.204 3.757 3.960 0.000 0.000 0.282 2 G C -0.358 174.555 174.900 0.022 0.000 1.014 2 G CA 0.880 45.989 45.100 0.014 0.000 0.812 2 G HN 1.342 nan 8.290 nan 0.000 0.508 3 L N 0.232 121.473 121.223 0.030 0.000 2.318 3 L HA 0.448 4.788 4.340 0.000 0.000 0.277 3 L C 0.774 177.680 176.870 0.061 0.000 1.008 3 L CA -0.959 53.906 54.840 0.042 0.000 0.846 3 L CB 1.141 43.220 42.059 0.033 0.000 1.220 3 L HN 0.131 nan 8.230 nan 0.000 0.423 4 R N 3.577 124.135 120.500 0.097 0.000 2.389 4 R HA 0.191 4.531 4.340 0.000 0.000 0.295 4 R C -1.559 174.808 176.300 0.112 0.000 1.075 4 R CA -1.580 54.602 56.100 0.136 0.000 1.005 4 R CB 0.437 30.885 30.300 0.246 0.000 0.987 4 R HN 0.289 nan 8.270 nan 0.000 0.452 5 P HA -0.168 nan 4.420 nan 0.000 0.216 5 P C 0.749 178.026 177.300 -0.038 0.000 1.150 5 P CA 1.036 64.145 63.100 0.014 0.000 0.837 5 P CB 0.206 31.907 31.700 0.003 0.000 0.786 6 L N -3.424 117.753 121.223 -0.076 0.000 2.554 6 L HA 0.146 4.486 4.340 0.000 0.000 0.226 6 L C 1.509 177.975 176.870 -0.673 0.000 1.137 6 L CA 1.035 55.668 54.840 -0.345 0.000 0.863 6 L CB -1.085 40.758 42.059 -0.361 0.000 0.985 6 L HN -0.130 nan 8.230 nan 0.000 0.451 7 F N -1.154 118.796 119.950 -0.000 0.000 2.056 7 F HA 0.159 4.686 4.527 -0.000 0.000 0.210 7 F C 2.136 177.936 175.800 -0.000 0.000 1.238 7 F CA -0.313 57.687 58.000 -0.000 0.000 1.288 7 F CB -0.536 38.464 39.000 -0.000 0.000 1.811 7 F HN -0.280 nan 8.300 nan 0.000 0.251 8 E N 0.698 121.035 120.200 0.228 0.000 2.114 8 E HA -0.237 4.113 4.350 0.000 0.000 0.199 8 E C 1.748 178.388 176.600 0.067 0.000 1.008 8 E CA 1.663 58.133 56.400 0.117 0.000 0.810 8 E CB -0.224 29.528 29.700 0.086 0.000 0.739 8 E HN 0.084 nan 8.360 nan 0.000 0.456 9 K N 0.119 120.553 120.400 0.056 0.000 2.362 9 K HA 0.010 4.330 4.320 0.000 0.000 0.200 9 K C 1.026 177.627 176.600 0.002 0.000 1.046 9 K CA 0.896 57.196 56.287 0.022 0.000 0.952 9 K CB 0.259 32.769 32.500 0.015 0.000 0.753 9 K HN -0.023 nan 8.250 nan 0.000 0.466 10 K N -0.868 119.526 120.400 -0.010 0.000 2.387 10 K HA 0.192 4.512 4.320 0.000 0.000 0.203 10 K C -0.293 176.301 176.600 -0.010 0.000 1.030 10 K CA 0.082 56.349 56.287 -0.032 0.000 1.099 10 K CB 0.813 33.261 32.500 -0.087 0.000 0.863 10 K HN -0.118 nan 8.250 nan 0.000 0.529 11 S N 1.070 116.781 115.700 0.018 0.000 3.698 11 S HA -0.132 4.338 4.470 0.000 0.000 0.338 11 S C -0.240 174.388 174.600 0.047 0.000 1.089 11 S CA 0.407 58.626 58.200 0.033 0.000 0.991 11 S CB -1.125 62.085 63.200 0.017 0.000 0.909 11 S HN 0.300 nan 8.310 nan 0.000 0.485 12 L N 0.720 121.987 121.223 0.073 0.000 2.325 12 L HA 0.534 4.874 4.340 0.000 0.000 0.278 12 L C 0.882 177.909 176.870 0.261 0.000 1.023 12 L CA -0.638 54.272 54.840 0.117 0.000 0.811 12 L CB 1.435 43.500 42.059 0.010 0.000 1.249 12 L HN 0.246 nan 8.230 nan 0.000 0.431 13 E N 0.649 120.983 120.200 0.224 0.000 3.232 13 E HA 0.566 4.916 4.350 0.000 0.000 0.248 13 E C 0.008 176.719 176.600 0.185 0.000 1.048 13 E CA -0.182 56.320 56.400 0.170 0.000 1.204 13 E CB 0.837 30.580 29.700 0.071 0.000 1.535 13 E HN 0.755 nan 8.360 nan 0.000 0.567 14 G N 0.000 108.797 108.800 -0.005 0.000 5.446 14 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925