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 3fxx_1_B DATA FIRST_RESID -4 DATA SEQUENCE QWDNYEXIW 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 -4 Q HA 0.000 nan 4.340 nan 0.000 0.214 -4 Q C 0.000 176.072 176.000 0.120 0.000 1.003 -4 Q CA 0.000 55.843 55.803 0.066 0.000 1.022 -4 Q CB 0.000 28.784 28.738 0.077 0.000 1.108 -3 W N 1.624 122.951 121.300 0.045 0.000 2.476 -3 W HA 0.149 4.809 4.660 0.000 0.000 0.281 -3 W C 0.668 177.238 176.519 0.084 0.000 1.230 -3 W CA 1.660 59.044 57.345 0.065 0.000 1.287 -3 W CB -0.188 29.306 29.460 0.058 0.000 1.108 -3 W HN 0.143 nan 8.180 nan 0.000 0.567 -2 D N 0.176 120.138 120.400 -0.729 0.000 2.460 -2 D HA -0.036 4.604 4.640 0.000 0.000 0.229 -2 D C 0.900 177.024 176.300 -0.293 0.000 1.170 -2 D CA -0.115 53.579 54.000 -0.510 0.000 0.827 -2 D CB -1.027 39.330 40.800 -0.739 0.000 0.973 -2 D HN 0.089 nan 8.370 nan 0.000 0.496 -1 N N 0.224 118.811 118.700 -0.189 0.000 2.094 -1 N HA -0.161 4.580 4.740 0.000 0.000 0.191 -1 N C -0.309 174.976 175.510 -0.375 0.000 1.023 -1 N CA 1.024 53.917 53.050 -0.262 0.000 0.857 -1 N CB -0.228 38.120 38.487 -0.232 0.000 1.013 -1 N HN 0.439 nan 8.380 nan 0.000 0.426 0 Y N -0.167 120.091 120.300 -0.070 0.000 2.352 0 Y HA 0.507 5.057 4.550 0.000 0.000 0.339 0 Y C 0.447 176.321 175.900 -0.044 0.000 0.992 0 Y CA -0.683 57.387 58.100 -0.050 0.000 1.100 0 Y CB 1.721 40.172 38.460 -0.016 0.000 1.192 0 Y HN -0.127 nan 8.280 nan 0.000 0.458 4 W N 0.000 121.302 121.300 0.004 0.000 2.388 4 W HA 0.000 4.660 4.660 0.000 0.000 0.303 4 W CA 0.000 57.349 57.345 0.008 0.000 1.226 4 W CB 0.000 29.466 29.460 0.011 0.000 1.126 4 W HN 0.000 nan 8.180 nan 0.000 0.535