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 3coj_1_K DATA FIRST_RESID 1258 DATA SEQUENCE DSPPQXPTFP EAG 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 1258 D HA 0.000 nan 4.640 nan 0.000 0.175 1258 D C 0.000 176.300 176.300 -0.001 0.000 2.045 1258 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1258 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 1259 S N 0.561 116.260 115.700 -0.001 0.000 2.632 1259 S HA 0.814 5.284 4.470 -0.000 0.000 0.289 1259 S C -2.404 172.193 174.600 -0.006 0.000 1.115 1259 S CA -0.857 57.342 58.200 -0.002 0.000 0.889 1259 S CB 2.087 65.289 63.200 0.002 0.000 1.116 1259 S HN 0.367 nan 8.310 nan 0.000 0.486 1260 P HA 0.486 nan 4.420 nan 0.000 0.282 1260 P C -2.231 175.063 177.300 -0.009 0.000 1.259 1260 P CA -1.262 61.831 63.100 -0.013 0.000 0.826 1260 P CB -0.235 31.452 31.700 -0.021 0.000 1.064 1261 P HA -0.007 nan 4.420 nan 0.000 0.222 1261 P C 0.431 177.726 177.300 -0.008 0.000 1.147 1261 P CA 1.246 64.342 63.100 -0.007 0.000 0.790 1261 P CB 0.385 32.081 31.700 -0.008 0.000 0.780 1265 T N -1.773 112.643 114.554 -0.231 0.000 2.945 1265 T HA 0.811 5.161 4.350 -0.000 0.000 0.286 1265 T C -0.654 173.850 174.700 -0.327 0.000 1.025 1265 T CA -0.623 61.394 62.100 -0.139 0.000 1.039 1265 T CB 1.049 69.893 68.868 -0.041 0.000 1.068 1265 T HN 0.132 nan 8.240 nan 0.000 0.497 1266 F N 2.654 122.604 119.950 -0.000 0.000 2.359 1266 F HA 0.410 4.937 4.527 -0.000 0.000 0.369 1266 F C -1.308 174.492 175.800 -0.000 0.000 1.084 1266 F CA -1.631 56.370 58.000 -0.000 0.000 1.096 1266 F CB 0.590 39.590 39.000 -0.000 0.000 1.335 1266 F HN 0.567 nan 8.300 nan 0.000 0.457 1267 P HA 0.064 nan 4.420 nan 0.000 0.280 1267 P C 0.124 177.470 177.300 0.078 0.000 1.278 1267 P CA -0.439 62.701 63.100 0.067 0.000 0.787 1267 P CB 0.771 32.485 31.700 0.024 0.000 1.163 1268 E N -1.075 119.154 120.200 0.048 0.000 2.442 1268 E HA 0.154 4.504 4.350 -0.000 0.000 0.260 1268 E C 0.576 177.200 176.600 0.039 0.000 1.148 1268 E CA 0.081 56.504 56.400 0.039 0.000 0.976 1268 E CB 0.809 30.524 29.700 0.026 0.000 0.967 1268 E HN 0.494 nan 8.360 nan 0.000 0.454 1269 A N 1.426 124.263 122.820 0.029 0.000 2.668 1269 A HA 0.481 4.801 4.320 -0.000 0.000 0.223 1269 A C 0.824 178.419 177.584 0.019 0.000 1.896 1269 A CA 0.848 52.899 52.037 0.022 0.000 0.922 1269 A CB -1.033 17.976 19.000 0.014 0.000 1.713 1269 A HN 0.911 nan 8.150 nan 0.000 0.750 1270 G N 0.000 108.808 108.800 0.013 0.000 0.000 1270 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 1270 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 1270 G CA 0.000 45.106 45.100 0.011 0.000 0.000 1270 G HN 0.000 nan 8.290 nan 0.000 0.000