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 2x4q_1_F 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 -0.021 0.000 1.566 2 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 3 L N 2.509 123.715 121.223 -0.028 0.000 2.499 3 L HA 0.608 4.949 4.340 0.000 0.000 0.281 3 L C 0.776 177.640 176.870 -0.010 0.000 1.234 3 L CA 1.141 55.970 54.840 -0.018 0.000 0.839 3 L CB 0.652 42.685 42.059 -0.043 0.000 1.104 3 L HN 0.851 nan 8.230 nan 0.000 0.500 9 V N 0.000 119.980 119.914 0.111 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.343 62.300 0.072 0.000 1.235 9 V CB 0.000 31.862 31.823 0.065 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556