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 1c9l_1_C DATA FIRST_RESID 370 DATA SEQUENCE DTNLIEFE 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 370 D HA 0.000 nan 4.640 nan 0.000 0.175 370 D C 0.000 176.309 176.300 0.015 0.000 2.045 370 D CA 0.000 54.007 54.000 0.012 0.000 0.868 370 D CB 0.000 40.806 40.800 0.009 0.000 0.688 371 T N 1.537 116.099 114.554 0.013 0.000 2.837 371 T HA 0.447 4.797 4.350 0.001 0.000 0.285 371 T C -0.279 174.430 174.700 0.015 0.000 0.984 371 T CA -0.608 61.501 62.100 0.014 0.000 1.049 371 T CB 1.029 69.902 68.868 0.008 0.000 0.947 371 T HN 0.054 nan 8.240 nan 0.000 0.472 372 N N 2.290 121.003 118.700 0.023 0.000 2.458 372 N HA 0.081 4.822 4.740 0.001 0.000 0.258 372 N C 0.943 176.453 175.510 -0.000 0.000 1.219 372 N CA -0.137 52.929 53.050 0.028 0.000 0.902 372 N CB 0.685 39.206 38.487 0.058 0.000 1.076 372 N HN 0.530 nan 8.380 nan 0.000 0.455 373 L N 1.835 123.054 121.223 -0.007 0.000 2.554 373 L HA 0.245 4.586 4.340 0.001 0.000 0.226 373 L C 0.828 177.654 176.870 -0.074 0.000 1.137 373 L CA 0.443 55.264 54.840 -0.030 0.000 0.863 373 L CB 0.017 42.064 42.059 -0.020 0.000 0.985 373 L HN 0.480 nan 8.230 nan 0.000 0.451 374 I N -0.718 119.784 120.570 -0.114 0.000 2.722 374 I HA 0.255 4.426 4.170 0.001 0.000 0.295 374 I C -1.084 174.843 176.117 -0.317 0.000 1.161 374 I CA -0.503 60.642 61.300 -0.259 0.000 1.032 374 I CB 2.350 40.103 38.000 -0.411 0.000 1.244 374 I HN -0.067 nan 8.210 nan 0.000 0.421 375 E N 6.585 126.587 120.200 -0.329 0.000 2.129 375 E HA 0.404 4.755 4.350 0.001 0.000 0.268 375 E C -1.645 174.793 176.600 -0.269 0.000 0.900 375 E CA -0.454 55.824 56.400 -0.204 0.000 0.755 375 E CB 1.602 31.249 29.700 -0.087 0.000 1.117 375 E HN 0.278 nan 8.360 nan 0.000 0.410 376 F N 1.175 121.125 119.950 -0.000 0.000 2.470 376 F HA 0.253 4.780 4.527 -0.000 0.000 0.329 376 F C 1.074 176.874 175.800 -0.000 0.000 1.072 376 F CA -0.956 57.044 58.000 -0.000 0.000 0.989 376 F CB 0.972 39.972 39.000 -0.000 0.000 1.193 376 F HN 0.380 nan 8.300 nan 0.000 0.481 377 E N 0.000 120.348 120.200 0.246 0.000 2.725 377 E HA 0.000 4.351 4.350 0.001 0.000 0.291 377 E CA 0.000 56.480 56.400 0.132 0.000 0.976 377 E CB 0.000 29.754 29.700 0.090 0.000 0.812 377 E HN 0.000 nan 8.360 nan 0.000 0.440