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 3ml4_1_F DATA FIRST_RESID 547 DATA SEQUENCE LHPNPMXQR 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 547 L HA 0.000 nan 4.340 nan 0.000 0.249 547 L C 0.000 176.994 176.870 0.207 0.000 1.165 547 L CA 0.000 54.906 54.840 0.110 0.000 0.813 547 L CB 0.000 42.084 42.059 0.042 0.000 0.961 548 H N 2.755 121.825 119.070 -0.000 0.000 2.722 548 H HA 0.295 4.851 4.556 -0.000 0.000 0.328 548 H C -1.892 173.436 175.328 -0.000 0.000 1.067 548 H CA -1.599 54.449 56.048 -0.000 0.000 1.447 548 H CB 0.773 30.535 29.762 -0.000 0.000 1.469 548 H HN 0.359 nan 8.280 nan 0.000 0.544 549 P HA 0.010 nan 4.420 nan 0.000 0.274 549 P C -0.492 176.844 177.300 0.059 0.000 1.237 549 P CA -0.542 62.593 63.100 0.059 0.000 0.793 549 P CB 0.847 32.564 31.700 0.028 0.000 0.977 550 N N 1.562 120.286 118.700 0.041 0.000 2.469 550 N HA 0.228 4.968 4.740 -0.000 0.000 0.253 550 N C -1.668 173.855 175.510 0.022 0.000 0.970 550 N CA -2.050 51.021 53.050 0.035 0.000 0.940 550 N CB 0.457 38.962 38.487 0.029 0.000 1.128 550 N HN 0.088 nan 8.380 nan 0.000 0.503 551 P HA -0.101 nan 4.420 nan 0.000 0.217 551 P C 0.520 177.825 177.300 0.010 0.000 1.148 551 P CA 1.234 64.341 63.100 0.011 0.000 0.828 551 P CB 0.230 31.936 31.700 0.010 0.000 0.783 555 R N 0.000 120.502 120.500 0.004 0.000 2.786 555 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 555 R CA 0.000 56.102 56.100 0.003 0.000 0.921 555 R CB 0.000 30.302 30.300 0.003 0.000 0.687 555 R HN 0.000 nan 8.270 nan 0.000 0.535