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 1bhx_1_E DATA FIRST_RESID 55 DATA SEQUENCE DFEEI 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.276 176.300 -0.040 0.000 2.045 55 D CA 0.000 54.015 54.000 0.025 0.000 0.868 55 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 56 F N 2.791 122.741 119.950 -0.000 0.000 2.429 56 F HA 0.335 4.862 4.527 -0.000 0.000 0.348 56 F C 1.102 176.902 175.800 -0.000 0.000 1.109 56 F CA -0.284 57.716 58.000 -0.000 0.000 1.232 56 F CB 0.586 39.586 39.000 -0.000 0.000 1.157 56 F HN -0.132 nan 8.300 nan 0.000 0.564 57 E N 3.033 123.323 120.200 0.150 0.000 2.354 57 E HA 0.045 4.397 4.350 0.004 0.000 0.269 57 E C -0.394 176.268 176.600 0.103 0.000 1.036 57 E CA -0.925 55.528 56.400 0.089 0.000 0.876 57 E CB 0.593 30.323 29.700 0.051 0.000 1.009 57 E HN 0.515 nan 8.360 nan 0.000 0.416 58 E N 5.180 125.420 120.200 0.068 0.000 2.415 58 E HA 0.014 4.366 4.350 0.004 0.000 0.263 58 E C 0.488 177.113 176.600 0.042 0.000 0.995 58 E CA 0.092 56.522 56.400 0.050 0.000 0.915 58 E CB 0.230 29.951 29.700 0.034 0.000 0.951 58 E HN 0.494 nan 8.360 nan 0.000 0.449 59 I N 0.000 120.590 120.570 0.033 0.000 0.000 59 I HA 0.000 4.172 4.170 0.004 0.000 0.000 59 I CA 0.000 61.315 61.300 0.025 0.000 0.000 59 I CB 0.000 38.012 38.000 0.021 0.000 0.000 59 I HN 0.000 nan 8.210 nan 0.000 0.000