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 2x4t_1_C DATA FIRST_RESID 1 DATA SEQUENCE NLVXMVATV 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 1 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 L N 1.277 122.500 121.223 -0.000 0.000 2.492 2 L HA 0.153 4.493 4.340 -0.000 0.000 0.280 2 L C 1.571 178.441 176.870 -0.000 0.000 1.240 2 L CA -0.066 54.774 54.840 -0.000 0.000 0.831 2 L CB 0.461 42.520 42.059 -0.000 0.000 1.100 2 L HN 0.246 8.476 8.230 -0.000 0.000 0.505 6 V N 4.185 124.099 119.914 -0.000 0.000 2.419 6 V HA 0.657 4.777 4.120 -0.000 0.000 0.287 6 V C 0.398 176.492 176.094 -0.000 0.000 1.017 6 V CA -0.452 61.848 62.300 -0.000 0.000 0.844 6 V CB 1.533 33.356 31.823 -0.000 0.000 1.011 6 V HN 0.972 9.162 8.190 -0.000 0.000 0.429 7 A N 3.978 126.798 122.820 -0.000 0.000 2.540 7 A HA 0.515 4.835 4.320 -0.000 0.000 0.239 7 A C 0.851 178.435 177.584 -0.000 0.000 1.061 7 A CA 0.620 52.657 52.037 -0.000 0.000 0.758 7 A CB 0.160 19.160 19.000 -0.000 0.000 0.991 7 A HN 1.015 9.165 8.150 -0.000 0.000 0.502 8 T N 0.122 114.676 114.554 -0.000 0.000 2.899 8 T HA 0.514 4.864 4.350 -0.000 0.000 0.284 8 T C 0.603 175.303 174.700 -0.000 0.000 1.004 8 T CA -0.195 61.905 62.100 -0.000 0.000 1.043 8 T CB 0.700 69.568 68.868 -0.000 0.000 1.013 8 T HN 1.697 9.937 8.240 -0.000 0.000 0.518 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556