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 2x4p_1_C DATA FIRST_RESID 2 DATA SEQUENCE ILGXVFXV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.106 176.117 -0.018 0.000 1.063 2 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 2 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 3 L N 2.493 123.699 121.223 -0.028 0.000 2.452 3 L HA 0.652 4.967 4.340 -0.042 0.000 0.267 3 L C 1.026 177.893 176.870 -0.005 0.000 1.188 3 L CA 1.122 55.952 54.840 -0.017 0.000 0.821 3 L CB 0.994 43.027 42.059 -0.043 0.000 1.102 3 L HN 0.833 nan 8.230 nan 0.000 0.470 9 V N 0.000 119.992 119.914 0.130 0.000 2.409 9 V HA 0.000 4.095 4.120 -0.042 0.000 0.244 9 V CA 0.000 62.340 62.300 0.066 0.000 1.235 9 V CB 0.000 31.867 31.823 0.073 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556