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_S DATA FIRST_RESID 2 DATA SEQUENCE NEFYF 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.462 175.510 -0.080 0.000 1.280 2 N CA 0.000 52.983 53.050 -0.111 0.000 0.885 2 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 3 E N 0.157 120.283 120.200 -0.124 0.000 2.249 3 E HA 0.361 4.711 4.350 0.000 0.000 0.280 3 E C -0.629 175.849 176.600 -0.204 0.000 1.016 3 E CA -0.299 56.060 56.400 -0.069 0.000 0.830 3 E CB 1.284 30.946 29.700 -0.064 0.000 1.081 3 E HN 0.017 nan 8.360 nan 0.000 0.395 4 F N 1.743 121.566 119.950 -0.211 0.000 2.425 4 F HA 0.200 4.727 4.527 0.000 0.000 0.331 4 F C -0.199 175.405 175.800 -0.327 0.000 1.085 4 F CA -0.925 56.887 58.000 -0.312 0.000 1.028 4 F CB 0.867 39.496 39.000 -0.619 0.000 1.177 4 F HN 0.433 nan 8.300 nan 0.000 0.487 5 Y N 4.624 124.849 120.300 -0.124 0.000 2.369 5 Y HA 0.478 5.028 4.550 0.000 0.000 0.337 5 Y C -1.586 174.409 175.900 0.160 0.000 0.961 5 Y CA -1.931 56.143 58.100 -0.043 0.000 1.186 5 Y CB -0.113 38.350 38.460 0.005 0.000 1.139 5 Y HN 0.332 nan 8.280 nan 0.000 0.494 6 F N 0.000 120.021 119.950 0.119 0.000 0.000 6 F HA 0.000 4.527 4.527 0.000 0.000 0.000 6 F CA 0.000 57.967 58.000 -0.055 0.000 0.000 6 F CB 0.000 39.015 39.000 0.026 0.000 0.000 6 F HN 0.000 nan 8.300 nan 0.000 0.000