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 3f86_1_D DATA FIRST_RESID 1 DATA SEQUENCE RXKQXEDKXE EXLSKXYHXE NEXARXKKLX GE 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 R HA 0.000 4.341 4.340 0.001 0.000 0.208 1 R C 0.000 176.301 176.300 0.001 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 7 D N 1.404 121.807 120.400 0.005 0.000 2.123 7 D HA -0.059 4.586 4.640 0.009 0.000 0.200 7 D C 0.435 176.739 176.300 0.007 0.000 0.976 7 D CA 1.741 55.745 54.000 0.007 0.000 0.831 7 D CB 0.611 41.415 40.800 0.007 0.000 0.974 7 D HN -0.226 8.147 8.370 0.005 0.000 0.469 14 S N 2.154 117.849 115.700 -0.009 0.000 2.355 14 S HA -0.279 4.194 4.470 0.005 0.000 0.222 14 S C 0.236 174.693 174.600 -0.238 0.000 1.031 14 S CA 2.969 61.117 58.200 -0.086 0.000 0.993 14 S CB 0.490 63.633 63.200 -0.095 0.000 0.859 14 S HN -0.105 8.201 8.310 -0.006 0.000 0.453 21 N N 1.252 120.022 118.700 0.117 0.000 2.084 21 N HA -0.213 4.580 4.740 0.088 0.000 0.190 21 N C 0.495 176.045 175.510 0.066 0.000 1.030 21 N CA 1.806 54.916 53.050 0.100 0.000 0.849 21 N CB 0.592 39.158 38.487 0.131 0.000 1.012 21 N HN -0.089 8.379 8.380 0.147 0.000 0.423 28 K N 1.492 121.898 120.400 0.010 0.000 1.985 28 K HA -0.195 4.130 4.320 0.008 0.000 0.210 28 K C 0.486 177.090 176.600 0.006 0.000 1.047 28 K CA 2.609 58.901 56.287 0.008 0.000 0.932 28 K CB 0.690 33.196 32.500 0.009 0.000 0.716 28 K HN -0.341 7.916 8.250 0.011 0.000 0.439 32 E N 0.000 120.202 120.200 0.004 0.000 0.000 32 E HA 0.000 4.352 4.350 0.003 0.000 0.000 32 E CA 0.000 56.402 56.400 0.003 0.000 0.000 32 E CB 0.000 29.702 29.700 0.003 0.000 0.000 32 E HN 0.000 8.362 8.360 0.004 0.000 0.000