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 2zvw_1_K DATA FIRST_RESID 143 DATA SEQUENCE RQTSMTDFYH S 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 143 R HA 0.000 nan 4.340 nan 0.000 0.208 143 R C 0.000 176.316 176.300 0.027 0.000 0.893 143 R CA 0.000 56.111 56.100 0.017 0.000 0.921 143 R CB 0.000 30.308 30.300 0.012 0.000 0.687 144 Q N 1.803 121.619 119.800 0.028 0.000 2.286 144 Q HA 0.396 4.736 4.340 0.000 0.000 0.267 144 Q C 0.711 176.741 176.000 0.051 0.000 1.028 144 Q CA 0.984 56.810 55.803 0.039 0.000 0.901 144 Q CB 1.083 29.840 28.738 0.032 0.000 1.183 144 Q HN 0.999 nan 8.270 nan 0.000 0.392 145 T N 0.713 115.317 114.554 0.084 0.000 2.814 145 T HA 0.714 5.064 4.350 0.000 0.000 0.284 145 T C 0.077 174.854 174.700 0.129 0.000 0.998 145 T CA -0.347 61.820 62.100 0.111 0.000 0.935 145 T CB 0.987 69.983 68.868 0.214 0.000 1.167 145 T HN 0.651 nan 8.240 nan 0.000 0.545 146 S N -0.208 115.578 115.700 0.143 0.000 2.568 146 S HA 0.427 4.897 4.470 0.000 0.000 0.293 146 S C 1.228 175.966 174.600 0.230 0.000 1.089 146 S CA -1.064 57.218 58.200 0.137 0.000 0.945 146 S CB 1.493 64.738 63.200 0.074 0.000 1.077 146 S HN 0.546 nan 8.310 nan 0.000 0.485 147 M N 2.010 121.726 119.600 0.193 0.000 2.144 147 M HA -0.089 4.391 4.480 0.000 0.000 0.260 147 M C 2.288 178.737 176.300 0.248 0.000 1.067 147 M CA 2.359 57.800 55.300 0.235 0.000 1.095 147 M CB -2.229 30.478 32.600 0.179 0.000 1.365 147 M HN 1.013 nan 8.290 nan 0.000 0.406 148 T N -2.507 112.142 114.554 0.158 0.000 3.051 148 T HA -0.101 4.249 4.350 0.000 0.000 0.269 148 T C 1.143 175.862 174.700 0.032 0.000 1.127 148 T CA 1.097 63.264 62.100 0.111 0.000 1.107 148 T CB -0.361 68.555 68.868 0.081 0.000 0.898 148 T HN 0.225 nan 8.240 nan 0.000 0.517 149 D N 0.188 120.565 120.400 -0.039 0.000 2.347 149 D HA 0.140 4.780 4.640 0.000 0.000 0.215 149 D C 0.843 176.763 176.300 -0.633 0.000 0.976 149 D CA 0.574 54.365 54.000 -0.348 0.000 0.884 149 D CB -0.073 40.413 40.800 -0.524 0.000 0.915 149 D HN 0.560 nan 8.370 nan 0.000 0.526 150 F N -1.754 118.069 119.950 -0.211 0.000 2.640 150 F HA 0.181 4.708 4.527 0.000 0.000 0.285 150 F C 0.278 175.761 175.800 -0.528 0.000 1.031 150 F CA -0.295 57.439 58.000 -0.444 0.000 1.240 150 F CB 0.369 38.926 39.000 -0.738 0.000 1.011 150 F HN -0.248 nan 8.300 nan 0.000 0.656 151 Y N -0.371 120.022 120.300 0.154 0.000 2.630 151 Y HA 0.557 5.107 4.550 0.000 0.000 0.337 151 Y C -0.242 175.651 175.900 -0.011 0.000 1.051 151 Y CA -1.958 56.117 58.100 -0.041 0.000 1.121 151 Y CB 0.694 39.130 38.460 -0.039 0.000 1.299 151 Y HN -0.018 nan 8.280 nan 0.000 0.498 152 H N -3.004 116.198 119.070 0.220 0.000 2.949 152 H HA 0.707 5.263 4.556 0.000 0.000 0.356 152 H C -0.398 174.984 175.328 0.090 0.000 1.212 152 H CA -1.348 54.771 56.048 0.119 0.000 1.136 152 H CB 0.525 30.332 29.762 0.074 0.000 1.869 152 H HN 0.529 nan 8.280 nan 0.000 0.556 153 S N 0.000 115.842 115.700 0.237 0.000 0.000 153 S HA 0.000 4.470 4.470 0.000 0.000 0.000 153 S CA 0.000 58.286 58.200 0.143 0.000 0.000 153 S CB 0.000 63.258 63.200 0.097 0.000 0.000 153 S HN 0.000 nan 8.310 nan 0.000 0.000