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 1xb0_1_J 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 1.571 121.485 119.914 -0.000 0.000 3.049 902 V HA 0.675 4.795 4.120 -0.000 0.000 0.309 902 V C -2.164 173.930 176.094 -0.000 0.000 1.148 902 V CA -0.981 61.319 62.300 -0.000 0.000 0.990 902 V CB 1.857 33.680 31.823 -0.000 0.000 1.039 902 V HN 1.011 9.201 8.190 -0.000 0.000 0.430 903 P HA 0.424 4.844 4.420 -0.000 0.000 0.272 903 P C -0.918 176.382 177.300 -0.000 0.000 1.223 903 P CA -0.149 62.951 63.100 -0.000 0.000 0.784 903 P CB 0.858 32.558 31.700 -0.000 0.000 0.923 904 I N 1.396 121.966 120.570 -0.000 0.000 2.312 904 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 904 I C 1.040 177.157 176.117 -0.000 0.000 1.031 904 I CA -0.631 60.669 61.300 -0.000 0.000 1.293 904 I CB 1.001 39.001 38.000 -0.000 0.000 1.403 904 I HN 0.441 8.651 8.210 -0.000 0.000 0.484 905 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