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 1ibc_1_C DATA FIRST_RESID 502 DATA SEQUENCE WEHD 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 502 W HA 0.000 nan 4.660 nan 0.000 0.303 502 W C 0.000 176.511 176.519 -0.014 0.000 1.175 502 W CA 0.000 57.347 57.345 0.004 0.000 1.226 502 W CB 0.000 29.473 29.460 0.022 0.000 1.126 503 E N 0.237 120.572 120.200 0.225 0.000 2.431 503 E HA 0.466 4.816 4.350 0.000 0.000 0.268 503 E C -1.250 175.501 176.600 0.251 0.000 0.953 503 E CA -1.232 55.231 56.400 0.105 0.000 0.810 503 E CB 1.554 31.272 29.700 0.031 0.000 1.369 503 E HN 0.196 nan 8.360 nan 0.000 0.440 504 H N 0.652 119.772 119.070 0.083 0.000 2.489 504 H HA 0.342 4.898 4.556 0.000 0.000 0.322 504 H C -0.815 174.545 175.328 0.053 0.000 1.091 504 H CA -0.527 55.562 56.048 0.068 0.000 1.291 504 H CB 0.907 30.697 29.762 0.047 0.000 1.436 504 H HN 0.382 nan 8.280 nan 0.000 0.480 505 D N 0.000 120.501 120.400 0.168 0.000 6.856 505 D HA 0.000 4.640 4.640 0.000 0.000 0.175 505 D CA 0.000 54.059 54.000 0.099 0.000 0.868 505 D CB 0.000 40.848 40.800 0.080 0.000 0.688 505 D HN 0.000 nan 8.370 nan 0.000 0.683