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 1w9e_1_R DATA FIRST_RESID 3 DATA SEQUENCE EFYF 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.132 176.600 -0.781 0.000 1.382 3 E CA 0.000 56.035 56.400 -0.608 0.000 0.976 3 E CB 0.000 29.303 29.700 -0.662 0.000 0.812 4 F N -0.499 119.289 119.950 -0.269 0.000 2.746 4 F HA 0.348 4.875 4.527 -0.000 0.000 0.297 4 F C 0.292 175.820 175.800 -0.453 0.000 1.113 4 F CA 0.163 57.971 58.000 -0.320 0.000 1.367 4 F CB 0.187 38.977 39.000 -0.350 0.000 1.111 4 F HN -0.109 nan 8.300 nan 0.000 0.590 5 Y N -0.916 119.340 120.300 -0.074 0.000 2.419 5 Y HA 0.525 5.075 4.550 0.000 0.000 0.328 5 Y C -0.154 175.532 175.900 -0.357 0.000 1.162 5 Y CA -1.478 56.602 58.100 -0.034 0.000 1.174 5 Y CB 0.770 39.228 38.460 -0.002 0.000 1.228 5 Y HN -0.247 nan 8.280 nan 0.000 0.473 6 F N 0.000 120.063 119.950 0.188 0.000 2.286 6 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 6 F CA 0.000 58.060 58.000 0.101 0.000 1.383 6 F CB 0.000 39.039 39.000 0.065 0.000 1.145 6 F HN 0.000 nan 8.300 nan 0.000 0.574