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 2pv3_1_C DATA FIRST_RESID 1 DATA SEQUENCE NFTLKFWDIF 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.538 175.510 0.047 0.000 1.280 1 N CA 0.000 52.994 53.050 -0.093 0.000 0.885 1 N CB 0.000 38.321 38.487 -0.277 0.000 1.341 2 F N -0.050 119.988 119.950 0.146 0.000 2.706 2 F HA 0.426 4.953 4.527 0.000 0.000 0.308 2 F C 1.877 177.846 175.800 0.282 0.000 1.095 2 F CA 0.313 58.436 58.000 0.205 0.000 1.244 2 F CB 0.115 39.279 39.000 0.273 0.000 1.063 2 F HN -0.117 nan 8.300 nan 0.000 0.582 3 T N 2.046 116.976 114.554 0.628 0.000 2.668 3 T HA -0.289 4.061 4.350 0.000 0.000 0.265 3 T C 1.726 176.693 174.700 0.446 0.000 1.041 3 T CA 2.527 64.903 62.100 0.460 0.000 1.160 3 T CB -0.414 68.601 68.868 0.244 0.000 0.857 3 T HN 0.474 nan 8.240 nan 0.000 0.455 4 L N -0.135 121.320 121.223 0.386 0.000 2.013 4 L HA 0.032 4.372 4.340 0.000 0.000 0.204 4 L C 2.821 179.879 176.870 0.313 0.000 1.081 4 L CA 1.691 56.746 54.840 0.359 0.000 0.751 4 L CB -0.391 41.811 42.059 0.239 0.000 0.901 4 L HN 0.217 nan 8.230 nan 0.000 0.440 5 K N -0.679 119.853 120.400 0.221 0.000 2.169 5 K HA -0.300 4.020 4.320 0.000 0.000 0.213 5 K C 1.901 178.555 176.600 0.091 0.000 1.050 5 K CA 2.111 58.461 56.287 0.103 0.000 0.935 5 K CB -0.471 32.058 32.500 0.049 0.000 0.722 5 K HN 0.097 nan 8.250 nan 0.000 0.468 6 F N -0.583 119.459 119.950 0.153 0.000 2.179 6 F HA -0.090 4.437 4.527 0.000 0.000 0.292 6 F C 2.327 178.345 175.800 0.362 0.000 1.089 6 F CA 0.501 58.591 58.000 0.150 0.000 1.295 6 F CB -0.545 38.455 39.000 0.000 0.000 1.041 6 F HN 0.146 nan 8.300 nan 0.000 0.487 7 W N 2.084 123.610 121.300 0.376 0.000 2.317 7 W HA -0.244 4.416 4.660 0.000 0.000 0.318 7 W C 0.872 177.568 176.519 0.294 0.000 1.227 7 W CA 1.729 59.260 57.345 0.311 0.000 1.269 7 W CB -1.187 28.383 29.460 0.184 0.000 1.155 7 W HN -0.060 nan 8.180 nan 0.000 0.484 8 D N 0.510 121.054 120.400 0.240 0.000 2.895 8 D HA -0.044 4.596 4.640 0.000 0.000 0.235 8 D C 1.105 177.423 176.300 0.029 0.000 1.205 8 D CA 0.878 54.886 54.000 0.013 0.000 1.047 8 D CB -1.011 39.768 40.800 -0.034 0.000 1.192 8 D HN 0.281 nan 8.370 nan 0.000 0.437 9 I N -1.246 119.370 120.570 0.076 0.000 4.442 9 I HA 0.119 4.289 4.170 0.000 0.000 0.331 9 I C -0.066 175.692 176.117 -0.599 0.000 1.364 9 I CA 0.019 61.126 61.300 -0.322 0.000 1.207 9 I CB 0.417 38.122 38.000 -0.491 0.000 1.298 9 I HN -0.121 nan 8.210 nan 0.000 0.463 10 F N 0.000 120.039 119.950 0.148 0.000 2.286 10 F HA 0.000 4.527 4.527 0.000 0.000 0.279 10 F CA 0.000 58.100 58.000 0.167 0.000 1.383 10 F CB 0.000 39.140 39.000 0.234 0.000 1.145 10 F HN 0.000 nan 8.300 nan 0.000 0.574