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 2vdr_1_C DATA FIRST_RESID 405 DATA SEQUENCE AKQRGDV 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 405 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 405 A C 0.000 177.584 177.584 -0.000 0.000 1.274 405 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 405 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 406 K N 0.560 120.960 120.400 -0.000 0.000 1.977 406 K HA -0.084 4.236 4.320 -0.000 0.000 0.218 406 K C 0.614 177.214 176.600 -0.000 0.000 1.051 406 K CA 1.507 57.794 56.287 -0.000 0.000 0.953 406 K CB -0.249 32.251 32.500 -0.000 0.000 0.727 406 K HN 0.586 8.836 8.250 -0.000 0.000 0.445 407 Q N 0.678 120.478 119.800 -0.000 0.000 2.313 407 Q HA 0.061 4.401 4.340 -0.000 0.000 0.266 407 Q C 0.259 176.259 176.000 -0.000 0.000 0.989 407 Q CA 0.360 56.163 55.803 -0.000 0.000 0.890 407 Q CB 0.944 29.682 28.738 -0.000 0.000 1.200 407 Q HN 0.189 8.459 8.270 -0.000 0.000 0.396 408 R N 1.382 121.882 120.500 -0.000 0.000 2.397 408 R HA 0.179 4.519 4.340 -0.000 0.000 0.241 408 R C 0.698 176.998 176.300 -0.000 0.000 0.914 408 R CA -0.118 55.981 56.100 -0.000 0.000 1.071 408 R CB 0.783 31.083 30.300 -0.000 0.000 1.116 408 R HN 0.603 8.873 8.270 -0.000 0.000 0.524 409 G N 0.424 109.224 108.800 -0.000 0.000 2.531 409 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.281 409 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.281 409 G C -0.779 174.121 174.900 -0.000 0.000 1.382 409 G CA -0.399 44.701 45.100 -0.000 0.000 1.045 409 G HN 0.057 8.347 8.290 -0.000 0.000 0.533 410 D N -0.020 120.380 120.400 -0.000 0.000 2.608 410 D HA 0.286 4.926 4.640 -0.000 0.000 0.224 410 D C 0.521 176.822 176.300 -0.000 0.000 1.123 410 D CA -0.173 53.827 54.000 -0.000 0.000 1.030 410 D CB -0.345 40.455 40.800 -0.000 0.000 1.093 410 D HN 0.353 8.723 8.370 -0.000 0.000 0.497 411 V N 0.000 119.914 119.914 -0.000 0.000 2.409 411 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 411 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 411 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 411 V HN 0.000 8.190 8.190 -0.000 0.000 0.556