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 1nzs_1_A DATA FIRST_RESID 330 DATA SEQUENCE DDEAXXXVXK XEXXQVAPA 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 330 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 330 D C 0.000 176.300 176.300 -0.000 0.000 2.045 330 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 330 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 331 D N -0.076 120.324 120.400 -0.000 0.000 2.091 331 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 331 D C 0.108 176.408 176.300 -0.000 0.000 0.980 331 D CA 1.294 55.294 54.000 -0.000 0.000 0.831 331 D CB -0.287 40.513 40.800 -0.000 0.000 0.987 331 D HN -0.051 8.319 8.370 -0.000 0.000 0.460 332 E N 0.596 120.796 120.200 -0.000 0.000 2.249 332 E HA 0.102 4.452 4.350 -0.000 0.000 0.280 332 E C -0.983 175.617 176.600 -0.000 0.000 1.016 332 E CA -0.599 55.801 56.400 -0.000 0.000 0.830 332 E CB 2.007 31.707 29.700 -0.000 0.000 1.081 332 E HN -0.140 8.220 8.360 -0.000 0.000 0.395 345 V N 1.727 121.641 119.914 -0.000 0.000 2.490 345 V HA -0.356 3.764 4.120 -0.000 0.000 0.250 345 V C 1.035 177.129 176.094 -0.000 0.000 1.061 345 V CA 3.102 65.402 62.300 -0.000 0.000 1.064 345 V CB -0.410 31.413 31.823 -0.000 0.000 0.670 345 V HN 0.247 8.437 8.190 -0.000 0.000 0.461 346 A N -1.137 121.683 122.820 -0.000 0.000 1.940 346 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 346 A C -0.324 177.260 177.584 -0.000 0.000 1.176 346 A CA 2.569 54.606 52.037 -0.000 0.000 0.631 346 A CB -1.968 17.032 19.000 -0.000 0.000 0.814 346 A HN 0.386 8.536 8.150 -0.000 0.000 0.446 347 P HA 0.133 4.553 4.420 -0.000 0.000 0.218 347 P C -0.038 177.262 177.300 -0.000 0.000 1.151 347 P CA 0.352 63.452 63.100 -0.000 0.000 0.850 347 P CB 0.717 32.417 31.700 -0.000 0.000 0.801 348 A N 0.000 122.820 122.820 -0.000 0.000 2.254 348 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 348 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 348 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 348 A HN 0.000 8.150 8.150 -0.000 0.000 0.486