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 3fy2_1_B DATA FIRST_RESID -3 DATA SEQUENCE WDNYEFIW 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 -3 W HA 0.000 nan 4.660 nan 0.000 0.303 -3 W C 0.000 176.592 176.519 0.121 0.000 1.175 -3 W CA 0.000 57.413 57.345 0.113 0.000 1.226 -3 W CB 0.000 29.544 29.460 0.141 0.000 1.126 -2 D N 0.462 121.009 120.400 0.245 0.000 2.403 -2 D HA -0.109 4.531 4.640 -0.000 0.000 0.227 -2 D C 1.355 177.749 176.300 0.156 0.000 0.995 -2 D CA 0.872 54.967 54.000 0.159 0.000 0.928 -2 D CB -0.033 40.813 40.800 0.077 0.000 0.887 -2 D HN 0.234 nan 8.370 nan 0.000 0.529 -1 N N -0.212 118.614 118.700 0.210 0.000 2.331 -1 N HA -0.101 4.639 4.740 -0.000 0.000 0.180 -1 N C -0.164 175.201 175.510 -0.242 0.000 1.019 -1 N CA 0.561 53.587 53.050 -0.039 0.000 0.881 -1 N CB 0.121 38.524 38.487 -0.140 0.000 0.972 -1 N HN 0.338 nan 8.380 nan 0.000 0.435 0 Y N -0.010 120.325 120.300 0.059 0.000 2.341 0 Y HA 0.508 5.058 4.550 -0.000 0.000 0.338 0 Y C 0.133 176.018 175.900 -0.024 0.000 0.965 0 Y CA -0.883 57.210 58.100 -0.012 0.000 1.108 0 Y CB 1.761 40.194 38.460 -0.046 0.000 1.180 0 Y HN -0.208 nan 8.280 nan 0.000 0.458 1 E N 1.541 121.782 120.200 0.068 0.000 2.430 1 E HA 0.504 4.854 4.350 -0.000 0.000 0.279 1 E C -1.701 174.865 176.600 -0.056 0.000 1.003 1 E CA -0.957 55.479 56.400 0.061 0.000 0.801 1 E CB 1.211 31.027 29.700 0.193 0.000 1.313 1 E HN 0.276 nan 8.360 nan 0.000 0.459 2 F N 0.862 120.876 119.950 0.106 0.000 2.368 2 F HA 0.453 4.980 4.527 0.000 0.000 0.308 2 F C 0.684 176.416 175.800 -0.113 0.000 1.198 2 F CA -0.221 57.705 58.000 -0.123 0.000 1.130 2 F CB 0.441 39.174 39.000 -0.445 0.000 1.300 2 F HN 0.311 nan 8.300 nan 0.000 0.537 3 I N 0.495 121.085 120.570 0.033 0.000 2.336 3 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 3 I C -0.819 175.224 176.117 -0.123 0.000 0.991 3 I CA -0.136 61.185 61.300 0.036 0.000 1.227 3 I CB 0.759 38.785 38.000 0.043 0.000 1.366 3 I HN 0.425 nan 8.210 nan 0.000 0.466 4 W N 0.000 121.349 121.300 0.081 0.000 2.388 4 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 4 W CA 0.000 57.377 57.345 0.053 0.000 1.226 4 W CB 0.000 29.494 29.460 0.056 0.000 1.126 4 W HN 0.000 nan 8.180 nan 0.000 0.535