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_F 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 0.002 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 7 D N 1.790 122.192 120.400 0.004 0.000 2.092 7 D HA -0.210 4.433 4.640 0.006 0.000 0.193 7 D C 0.547 176.853 176.300 0.010 0.000 0.994 7 D CA 2.289 56.292 54.000 0.006 0.000 0.828 7 D CB 0.409 41.213 40.800 0.007 0.000 0.963 7 D HN -0.083 8.289 8.370 0.003 0.000 0.450 14 S N 1.286 117.010 115.700 0.040 0.000 2.377 14 S HA -0.166 4.303 4.470 -0.003 0.000 0.223 14 S C 0.932 175.614 174.600 0.137 0.000 1.030 14 S CA 2.064 60.303 58.200 0.064 0.000 0.970 14 S CB 0.593 63.869 63.200 0.127 0.000 0.830 14 S HN -0.140 8.194 8.310 0.040 0.000 0.473 21 N N 0.965 119.529 118.700 -0.226 0.000 2.135 21 N HA -0.096 4.535 4.740 -0.182 0.000 0.186 21 N C 0.667 176.121 175.510 -0.094 0.000 1.027 21 N CA 1.508 54.442 53.050 -0.194 0.000 0.849 21 N CB 0.657 38.983 38.487 -0.268 0.000 1.002 21 N HN -0.229 7.981 8.380 -0.283 0.000 0.425 28 K N 1.648 122.043 120.400 -0.008 0.000 1.984 28 K HA -0.140 4.177 4.320 -0.005 0.000 0.209 28 K C 0.752 177.349 176.600 -0.006 0.000 1.046 28 K CA 2.437 58.720 56.287 -0.007 0.000 0.934 28 K CB 0.692 33.187 32.500 -0.007 0.000 0.717 28 K HN -0.378 7.866 8.250 -0.010 0.000 0.438 32 E N 0.000 120.198 120.200 -0.003 0.000 0.000 32 E HA 0.000 4.349 4.350 -0.002 0.000 0.000 32 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 32 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 32 E HN 0.000 8.358 8.360 -0.003 0.000 0.000