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 3bef_1_C DATA FIRST_RESID 49 DATA SEQUENCE NDKYEPFWE 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 49 N HA 0.000 nan 4.740 nan 0.000 0.220 49 N C 0.000 175.506 175.510 -0.006 0.000 1.280 49 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 49 N CB 0.000 38.490 38.487 0.006 0.000 1.341 50 D N 1.144 121.525 120.400 -0.031 0.000 4.201 50 D HA -0.199 4.441 4.640 -0.001 0.000 0.238 50 D C -0.943 175.321 176.300 -0.060 0.000 1.070 50 D CA 1.338 55.300 54.000 -0.064 0.000 1.208 50 D CB 0.014 40.798 40.800 -0.026 0.000 0.825 50 D HN 0.480 nan 8.370 nan 0.000 0.404 51 K N 2.740 123.069 120.400 -0.117 0.000 2.427 51 K HA 0.463 4.783 4.320 -0.001 0.000 0.252 51 K C -1.159 175.356 176.600 -0.142 0.000 0.931 51 K CA -0.890 55.367 56.287 -0.050 0.000 0.793 51 K CB 0.906 33.405 32.500 -0.001 0.000 1.211 51 K HN 0.227 nan 8.250 nan 0.000 0.426 52 Y N 1.698 122.034 120.300 0.060 0.000 2.320 52 Y HA 0.185 4.734 4.550 -0.002 0.000 0.334 52 Y C 0.464 176.434 175.900 0.117 0.000 1.055 52 Y CA -0.329 57.830 58.100 0.098 0.000 1.143 52 Y CB 1.344 39.889 38.460 0.140 0.000 1.193 52 Y HN 0.520 nan 8.280 nan 0.000 0.477 53 E N 4.642 124.996 120.200 0.257 0.000 2.398 53 E HA 0.121 4.470 4.350 -0.001 0.000 0.263 53 E C -2.185 174.594 176.600 0.298 0.000 1.046 53 E CA -1.658 54.870 56.400 0.215 0.000 0.908 53 E CB 0.377 30.182 29.700 0.175 0.000 0.963 53 E HN 0.376 nan 8.360 nan 0.000 0.431 54 P HA 0.120 nan 4.420 nan 0.000 0.274 54 P C -1.148 176.249 177.300 0.161 0.000 1.237 54 P CA 0.042 63.159 63.100 0.028 0.000 0.793 54 P CB 0.367 32.062 31.700 -0.008 0.000 0.977 55 F N -1.961 118.058 119.950 0.115 0.000 2.641 55 F HA 0.703 5.232 4.527 0.003 0.000 0.308 55 F C -0.729 175.249 175.800 0.297 0.000 1.105 55 F CA -0.951 57.148 58.000 0.166 0.000 0.964 55 F CB 0.597 39.676 39.000 0.131 0.000 1.294 55 F HN 0.392 nan 8.300 nan 0.000 0.442 56 W N 1.038 122.439 121.300 0.169 0.000 3.688 56 W HA 0.076 4.735 4.660 -0.003 0.000 0.320 56 W C 0.394 176.927 176.519 0.023 0.000 0.079 56 W CA 1.141 58.544 57.345 0.096 0.000 0.453 56 W CB -1.117 28.416 29.460 0.122 0.000 0.862 56 W HN 1.284 nan 8.180 nan 0.000 0.437 57 E N 0.000 120.279 120.200 0.131 0.000 2.725 57 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 57 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 57 E CB 0.000 29.702 29.700 0.004 0.000 0.812 57 E HN 0.000 nan 8.360 nan 0.000 0.440