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_H 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 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.001 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 7 D N 1.787 122.185 120.400 -0.004 0.000 2.103 7 D HA -0.027 4.611 4.640 -0.003 0.000 0.199 7 D C 0.515 176.813 176.300 -0.004 0.000 0.978 7 D CA 1.786 55.784 54.000 -0.003 0.000 0.829 7 D CB 0.717 41.517 40.800 -0.000 0.000 0.981 7 D HN -0.066 8.302 8.370 -0.003 0.000 0.464 14 S N 1.782 117.416 115.700 -0.111 0.000 2.357 14 S HA -0.252 4.132 4.470 -0.145 0.000 0.221 14 S C -0.178 174.081 174.600 -0.570 0.000 1.031 14 S CA 2.796 60.851 58.200 -0.241 0.000 0.982 14 S CB 0.613 63.697 63.200 -0.193 0.000 0.853 14 S HN -0.209 8.047 8.310 -0.090 0.000 0.458 21 N N 1.356 119.933 118.700 -0.205 0.000 2.084 21 N HA -0.277 4.356 4.740 -0.179 0.000 0.190 21 N C 0.638 176.081 175.510 -0.112 0.000 1.030 21 N CA 2.448 55.373 53.050 -0.209 0.000 0.849 21 N CB 0.828 39.107 38.487 -0.347 0.000 1.012 21 N HN -0.161 8.058 8.380 -0.269 0.000 0.423 28 K N 1.609 122.006 120.400 -0.005 0.000 2.009 28 K HA -0.253 4.065 4.320 -0.003 0.000 0.210 28 K C 0.609 177.206 176.600 -0.005 0.000 1.049 28 K CA 2.749 59.034 56.287 -0.005 0.000 0.929 28 K CB 0.604 33.100 32.500 -0.006 0.000 0.714 28 K HN -0.254 7.992 8.250 -0.007 0.000 0.440 32 E N 0.000 120.199 120.200 -0.002 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 8.266 8.360 -0.003 0.093 0.000