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 3efo_1_C DATA FIRST_RESID 187 DATA SEQUENCE DVAIDMM 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 187 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 187 D C 0.000 176.300 176.300 -0.000 0.000 2.045 187 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 187 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 188 V N 1.456 121.370 119.914 -0.000 0.000 2.394 188 V HA 0.863 4.983 4.120 -0.000 0.000 0.282 188 V C 0.293 176.387 176.094 -0.000 0.000 1.031 188 V CA -0.475 61.825 62.300 -0.000 0.000 0.881 188 V CB 1.359 33.181 31.823 -0.000 0.000 0.982 188 V HN 0.717 8.907 8.190 -0.000 0.000 0.451 189 A N 6.466 129.286 122.820 -0.000 0.000 2.340 189 A HA 0.943 5.263 4.320 -0.000 0.000 0.331 189 A C -0.762 176.822 177.584 -0.000 0.000 1.140 189 A CA -0.594 51.444 52.037 -0.000 0.000 0.801 189 A CB 0.909 19.909 19.000 -0.000 0.000 1.234 189 A HN 0.759 8.909 8.150 -0.000 0.000 0.469 190 I N 1.445 122.015 120.570 -0.000 0.000 2.569 190 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 190 I C -1.286 174.831 176.117 -0.000 0.000 1.088 190 I CA -0.855 60.445 61.300 -0.000 0.000 1.047 190 I CB 2.370 40.370 38.000 -0.000 0.000 1.237 190 I HN 0.512 8.722 8.210 -0.000 0.000 0.421 191 D N 7.470 127.870 120.400 -0.000 0.000 2.352 191 D HA 0.182 4.822 4.640 -0.000 0.000 0.245 191 D C 0.927 177.227 176.300 -0.000 0.000 1.224 191 D CA -0.356 53.644 54.000 -0.000 0.000 0.879 191 D CB 1.554 42.354 40.800 -0.000 0.000 1.057 191 D HN 0.397 8.767 8.370 -0.000 0.000 0.491 192 M N 1.068 120.668 119.600 -0.000 0.000 2.374 192 M HA -0.021 4.459 4.480 -0.000 0.000 0.264 192 M C 1.146 177.446 176.300 -0.000 0.000 1.067 192 M CA 0.718 56.018 55.300 -0.000 0.000 1.103 192 M CB -0.504 32.096 32.600 -0.000 0.000 1.402 192 M HN 0.386 8.676 8.290 -0.000 0.000 0.444 193 M N 0.000 119.600 119.600 -0.000 0.000 2.572 193 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 193 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 193 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 193 M HN 0.000 8.290 8.290 -0.000 0.000 0.411