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 2ot0_1_E DATA FIRST_RESID 498 DATA SEQUENCE DEWD 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 498 D HA 0.000 nan 4.640 nan 0.000 0.175 498 D C 0.000 176.372 176.300 0.121 0.000 2.045 498 D CA 0.000 54.049 54.000 0.082 0.000 0.868 498 D CB 0.000 40.847 40.800 0.078 0.000 0.688 499 E N -0.121 120.199 120.200 0.201 0.000 2.514 499 E HA 0.071 4.421 4.350 0.000 0.000 0.215 499 E C 0.810 177.523 176.600 0.189 0.000 0.946 499 E CA -0.147 56.349 56.400 0.161 0.000 1.038 499 E CB 0.892 30.673 29.700 0.136 0.000 1.069 499 E HN 0.397 nan 8.360 nan 0.000 0.503 500 W N 2.238 123.538 121.300 -0.000 0.000 2.379 500 W HA -0.016 4.644 4.660 -0.000 0.000 0.307 500 W C 1.227 177.746 176.519 -0.000 0.000 1.200 500 W CA 0.905 58.250 57.345 -0.000 0.000 1.297 500 W CB -0.150 29.310 29.460 -0.000 0.000 1.140 500 W HN -0.027 nan 8.180 nan 0.000 0.507 501 D N 0.000 120.541 120.400 0.235 0.000 6.856 501 D HA 0.000 4.640 4.640 0.000 0.000 0.175 501 D CA 0.000 54.079 54.000 0.131 0.000 0.868 501 D CB 0.000 40.870 40.800 0.117 0.000 0.688 501 D HN 0.000 nan 8.370 nan 0.000 0.683