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 1bc5_1_T DATA FIRST_RESID 1 DATA SEQUENCE NWETF 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.255 175.510 -0.425 0.000 1.280 1 N CA 0.000 52.937 53.050 -0.188 0.000 0.885 1 N CB 0.000 38.492 38.487 0.008 0.000 1.341 2 W N 0.087 121.361 121.300 -0.045 0.000 2.736 2 W HA 0.668 5.328 4.660 0.000 0.000 0.335 2 W C -0.408 176.069 176.519 -0.070 0.000 1.059 2 W CA -0.235 57.074 57.345 -0.060 0.000 1.226 2 W CB 1.717 31.154 29.460 -0.040 0.000 1.416 2 W HN 0.792 nan 8.180 nan 0.000 0.505 3 E N -0.360 119.909 120.200 0.115 0.000 2.454 3 E HA 0.552 4.902 4.350 0.000 0.000 0.279 3 E C -1.066 175.520 176.600 -0.023 0.000 1.029 3 E CA -1.024 55.391 56.400 0.025 0.000 0.831 3 E CB 1.592 31.266 29.700 -0.044 0.000 1.405 3 E HN 0.077 nan 8.360 nan 0.000 0.463 4 T N 0.733 115.285 114.554 -0.004 0.000 2.860 4 T HA 0.295 4.645 4.350 0.000 0.000 0.299 4 T C -0.574 174.118 174.700 -0.012 0.000 1.045 4 T CA -0.099 62.024 62.100 0.038 0.000 1.071 4 T CB 0.044 68.950 68.868 0.063 0.000 0.985 4 T HN 0.227 nan 8.240 nan 0.000 0.537 5 F N 0.000 119.976 119.950 0.043 0.000 0.000 5 F HA 0.000 4.527 4.527 0.000 0.000 0.000 5 F CA 0.000 58.020 58.000 0.033 0.000 0.000 5 F CB 0.000 39.020 39.000 0.034 0.000 0.000 5 F HN 0.000 nan 8.300 nan 0.000 0.000