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 1a61_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 0.000 176.181 176.300 -0.198 0.000 2.045 355 D CA 0.000 53.940 54.000 -0.100 0.000 0.868 355 D CB 0.000 40.687 40.800 -0.188 0.000 0.688 356 F N 2.811 122.761 119.950 -0.000 0.000 2.541 356 F HA 0.167 4.694 4.527 -0.000 0.000 0.378 356 F C 1.187 176.987 175.800 -0.000 0.000 1.068 356 F CA 0.244 58.244 58.000 -0.000 0.000 1.199 356 F CB 0.430 39.430 39.000 -0.000 0.000 1.091 356 F HN -0.146 nan 8.300 nan 0.000 0.555 357 E N 3.270 123.505 120.200 0.058 0.000 2.354 357 E HA 0.085 4.434 4.350 -0.003 0.000 0.269 357 E C -0.480 176.175 176.600 0.092 0.000 1.036 357 E CA -0.982 55.449 56.400 0.052 0.000 0.876 357 E CB 0.673 30.383 29.700 0.016 0.000 1.009 357 E HN 0.470 nan 8.360 nan 0.000 0.416 358 E N 2.915 123.154 120.200 0.065 0.000 2.437 358 E HA 0.121 4.469 4.350 -0.003 0.000 0.263 358 E C 0.183 176.812 176.600 0.049 0.000 1.030 358 E CA 0.269 56.702 56.400 0.055 0.000 0.934 358 E CB 0.208 29.930 29.700 0.036 0.000 0.943 358 E HN 0.478 nan 8.360 nan 0.000 0.444 359 I N -1.964 118.631 120.570 0.041 0.000 2.750 359 I HA 0.596 4.764 4.170 -0.003 0.000 0.308 359 I C -2.081 174.049 176.117 0.021 0.000 1.016 359 I CA -2.794 58.526 61.300 0.033 0.000 1.098 359 I CB 1.444 39.464 38.000 0.034 0.000 1.279 359 I HN 0.232 nan 8.210 nan 0.000 0.454 360 P HA 0.180 nan 4.420 nan 0.000 0.264 360 P C 0.655 177.960 177.300 0.010 0.000 1.193 360 P CA 0.170 63.278 63.100 0.012 0.000 0.763 360 P CB 0.656 32.363 31.700 0.011 0.000 0.810 361 E N 2.204 122.408 120.200 0.008 0.000 2.219 361 E HA -0.192 4.156 4.350 -0.003 0.000 0.198 361 E C 0.922 177.524 176.600 0.004 0.000 0.998 361 E CA 1.150 57.553 56.400 0.005 0.000 0.818 361 E CB -0.622 nan 29.700 nan 0.000 0.741 361 E HN 0.752 nan 8.360 nan 0.000 0.477 364 L N 0.000 121.222 121.223 -0.002 0.000 2.949 364 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 364 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 364 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502