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 3obu_1_B DATA FIRST_RESID 5 DATA SEQUENCE PEPTAPPEE 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 5 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 5 P C 0.000 177.300 177.300 -0.000 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 6 E N 1.619 121.819 120.200 -0.000 0.000 2.187 6 E HA 0.550 4.900 4.350 -0.000 0.000 0.268 6 E C -2.584 174.016 176.600 -0.000 0.000 0.896 6 E CA -1.924 54.476 56.400 -0.000 0.000 0.766 6 E CB 1.396 31.096 29.700 -0.000 0.000 1.142 6 E HN -0.069 8.291 8.360 -0.000 0.000 0.408 7 P HA 0.090 4.510 4.420 -0.000 0.000 0.264 7 P C -1.215 176.085 177.300 -0.000 0.000 1.193 7 P CA 0.120 63.220 63.100 -0.000 0.000 0.763 7 P CB 0.687 32.387 31.700 -0.000 0.000 0.810 8 T N -0.261 114.293 114.554 -0.000 0.000 2.896 8 T HA 0.850 5.200 4.350 -0.000 0.000 0.297 8 T C -1.094 173.606 174.700 -0.000 0.000 1.108 8 T CA -0.951 61.149 62.100 -0.000 0.000 1.004 8 T CB 2.199 71.067 68.868 -0.000 0.000 1.159 8 T HN 0.392 8.632 8.240 -0.000 0.000 0.499 9 A N 2.019 124.839 122.820 -0.000 0.000 2.539 9 A HA 0.920 5.240 4.320 -0.000 0.000 0.296 9 A C -2.617 174.967 177.584 -0.000 0.000 1.073 9 A CA -1.397 50.640 52.037 -0.000 0.000 0.700 9 A CB 0.482 19.482 19.000 -0.000 0.000 1.296 9 A HN 0.904 9.054 8.150 -0.000 0.000 0.405 10 P HA 0.525 4.945 4.420 -0.000 0.000 0.274 10 P C -2.539 174.761 177.300 -0.000 0.000 1.246 10 P CA -0.681 62.419 63.100 -0.000 0.000 0.795 10 P CB -0.113 31.587 31.700 -0.000 0.000 1.006 11 P HA 0.173 4.593 4.420 -0.000 0.000 0.276 11 P C -0.243 177.057 177.300 -0.000 0.000 1.244 11 P CA -0.318 62.782 63.100 -0.000 0.000 0.801 11 P CB 0.728 32.428 31.700 -0.000 0.000 1.006 12 E N 2.259 122.459 120.200 -0.000 0.000 2.606 12 E HA 0.039 4.389 4.350 -0.000 0.000 0.248 12 E C 0.360 176.960 176.600 -0.000 0.000 1.005 12 E CA 1.147 57.547 56.400 -0.000 0.000 0.946 12 E CB 0.005 29.705 29.700 -0.000 0.000 0.928 12 E HN 0.375 8.735 8.360 -0.000 0.000 0.494 13 E N 0.000 120.200 120.200 -0.000 0.000 2.725 13 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 13 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 13 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 13 E HN 0.000 8.360 8.360 -0.000 0.000 0.440