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 1a46_1_I DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPEEXL 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.249 176.300 -0.084 0.000 2.045 355 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 355 D CB 0.000 nan 40.800 nan 0.000 0.688 356 F N 1.542 121.492 119.950 -0.000 0.000 2.557 356 F HA 0.265 4.792 4.527 -0.000 0.000 0.384 356 F C 1.361 177.161 175.800 -0.000 0.000 1.057 356 F CA 0.328 58.328 58.000 -0.000 0.000 1.169 356 F CB 1.017 40.017 39.000 -0.000 0.000 1.070 356 F HN 0.593 nan 8.300 nan 0.000 0.554 357 E N 3.180 123.406 120.200 0.044 0.000 2.413 357 E HA 0.223 4.569 4.350 -0.007 0.000 0.263 357 E C 0.214 176.874 176.600 0.100 0.000 1.015 357 E CA -0.182 56.247 56.400 0.050 0.000 0.916 357 E CB 0.626 30.331 29.700 0.010 0.000 0.947 357 E HN 0.700 nan 8.360 nan 0.000 0.440 358 E N 4.207 124.450 120.200 0.071 0.000 2.404 358 E HA 0.254 4.600 4.350 -0.007 0.000 0.261 358 E C 0.258 176.891 176.600 0.054 0.000 1.074 358 E CA 0.269 56.707 56.400 0.064 0.000 0.917 358 E CB 0.268 nan 29.700 nan 0.000 0.965 358 E HN 0.555 nan 8.360 nan 0.000 0.433 359 I N -1.424 119.174 120.570 0.046 0.000 2.676 359 I HA 0.730 4.896 4.170 -0.007 0.000 0.309 359 I C -2.127 174.004 176.117 0.023 0.000 0.990 359 I CA -2.326 58.995 61.300 0.036 0.000 1.168 359 I CB 1.752 39.772 38.000 0.034 0.000 1.343 359 I HN 0.330 nan 8.210 nan 0.000 0.482 360 P HA 0.218 nan 4.420 nan 0.000 0.268 360 P C 0.694 178.000 177.300 0.010 0.000 1.204 360 P CA 0.132 63.240 63.100 0.013 0.000 0.768 360 P CB 0.777 32.484 31.700 0.012 0.000 0.842 361 E N 1.422 121.627 120.200 0.008 0.000 2.147 361 E HA -0.181 4.165 4.350 -0.007 0.000 0.199 361 E C 1.125 177.728 176.600 0.004 0.000 1.005 361 E CA 2.024 58.428 56.400 0.006 0.000 0.810 361 E CB -1.271 nan 29.700 nan 0.000 0.736 361 E HN 0.850 nan 8.360 nan 0.000 0.460 364 L N 0.000 121.222 121.223 -0.001 0.000 2.949 364 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 364 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 364 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502