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 1xb1_1_H DATA FIRST_RESID 901 DATA SEQUENCE AVPIA 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 901 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 901 A C 0.000 177.584 177.584 -0.000 0.000 1.274 901 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 901 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 902 V N 0.923 120.837 119.914 -0.000 0.000 2.971 902 V HA 0.613 4.733 4.120 -0.000 0.000 0.309 902 V C -2.317 173.777 176.094 -0.000 0.000 1.130 902 V CA -1.169 61.131 62.300 -0.000 0.000 0.964 902 V CB 1.822 33.645 31.823 -0.000 0.000 1.029 902 V HN 0.949 9.139 8.190 -0.000 0.000 0.427 903 P HA 0.300 4.720 4.420 -0.000 0.000 0.267 903 P C -0.708 176.592 177.300 -0.000 0.000 1.200 903 P CA -0.033 63.067 63.100 -0.000 0.000 0.772 903 P CB 0.302 32.002 31.700 -0.000 0.000 0.855 904 I N 1.626 122.196 120.570 -0.000 0.000 2.396 904 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 904 I C 0.999 177.116 176.117 -0.000 0.000 1.056 904 I CA -0.531 60.769 61.300 -0.000 0.000 1.365 904 I CB 0.765 38.765 38.000 -0.000 0.000 1.407 904 I HN 0.450 8.660 8.210 -0.000 0.000 0.509 905 A N 0.000 122.820 122.820 -0.000 0.000 0.000 905 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 905 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 905 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 905 A HN 0.000 8.150 8.150 -0.000 0.000 0.000