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 1k3n_1_B DATA FIRST_RESID 165 DATA SEQUENCE KKMTFQXPTD PLE 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 165 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 165 K C 0.000 176.598 176.600 -0.003 0.000 0.988 165 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 165 K CB 0.000 32.500 32.500 0.000 0.000 1.064 166 K N 2.220 122.616 120.400 -0.008 0.000 2.656 166 K HA 0.372 4.687 4.320 -0.008 0.000 0.253 166 K C -1.645 174.941 176.600 -0.024 0.000 1.002 166 K CA 0.288 56.567 56.287 -0.012 0.000 0.880 166 K CB 0.655 33.147 32.500 -0.013 0.000 1.232 166 K HN 0.154 8.399 8.250 -0.009 0.000 0.456 167 M N 1.975 121.558 119.600 -0.030 0.000 2.843 167 M HA 0.273 4.718 4.480 -0.058 0.000 0.273 167 M C -0.968 175.278 176.300 -0.090 0.000 1.286 167 M CA -0.807 54.462 55.300 -0.051 0.000 0.807 167 M CB 2.255 34.835 32.600 -0.034 0.000 1.684 167 M HN -0.034 8.243 8.290 -0.020 0.000 0.458 168 T N 1.614 116.080 114.554 -0.147 0.000 2.909 168 T HA 0.221 4.348 4.350 -0.372 0.000 0.286 168 T C -0.741 173.819 174.700 -0.235 0.000 1.002 168 T CA -0.449 61.461 62.100 -0.315 0.000 1.074 168 T CB 0.437 69.070 68.868 -0.392 0.000 0.984 168 T HN -0.221 7.947 8.240 -0.120 0.000 0.495 169 F N 1.083 121.033 119.950 -0.000 0.000 2.485 169 F HA 0.141 4.668 4.527 -0.000 0.000 0.327 169 F C 0.330 176.130 175.800 -0.000 0.000 1.203 169 F CA -0.721 57.279 58.000 -0.000 0.000 1.295 169 F CB 0.326 39.326 39.000 -0.000 0.000 1.191 169 F HN 0.025 7.730 8.300 -0.992 0.000 0.588 173 T N 4.078 118.515 114.554 -0.195 0.000 2.761 173 T HA -0.006 4.287 4.350 -0.096 0.000 0.296 173 T C -0.235 174.395 174.700 -0.117 0.000 0.934 173 T CA -0.322 61.706 62.100 -0.119 0.000 1.091 173 T CB 0.659 69.478 68.868 -0.082 0.000 0.896 173 T HN -0.099 8.015 8.240 -0.211 0.000 0.515 174 D N 7.090 127.436 120.400 -0.089 0.000 2.450 174 D HA 0.008 4.596 4.640 -0.087 0.000 0.247 174 D C -1.782 174.483 176.300 -0.058 0.000 1.162 174 D CA -0.911 53.046 54.000 -0.073 0.000 0.879 174 D CB 0.628 41.397 40.800 -0.052 0.000 1.163 174 D HN 0.000 8.324 8.370 -0.077 0.000 0.472 175 P HA -0.116 4.280 4.420 -0.041 0.000 0.256 175 P C -1.205 176.077 177.300 -0.030 0.000 1.189 175 P CA 0.695 63.771 63.100 -0.040 0.000 0.808 175 P CB -0.175 31.504 31.700 -0.035 0.000 0.793 176 L N 1.150 122.357 121.223 -0.027 0.000 3.133 176 L HA 0.402 4.731 4.340 -0.018 0.000 0.289 176 L C -1.191 175.668 176.870 -0.018 0.000 1.012 176 L CA -0.520 54.307 54.840 -0.021 0.000 1.001 176 L CB 1.913 43.959 42.059 -0.021 0.000 1.580 176 L HN -0.217 7.995 8.230 -0.029 0.000 0.373 177 E N 0.000 120.191 120.200 -0.015 0.000 0.000 177 E HA 0.000 4.342 4.350 -0.013 0.000 0.000 177 E CA 0.000 56.392 56.400 -0.012 0.000 0.000 177 E CB 0.000 29.694 29.700 -0.010 0.000 0.000 177 E HN 0.000 8.352 8.360 -0.014 0.000 0.000