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 3f87_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 4.340 4.340 -0.001 0.000 0.208 1 R C 0.000 176.300 176.300 -0.001 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 7 D N 1.035 121.433 120.400 -0.003 0.000 2.162 7 D HA 0.018 4.655 4.640 -0.004 0.000 0.205 7 D C 0.321 176.620 176.300 -0.001 0.000 0.964 7 D CA 1.096 55.094 54.000 -0.003 0.000 0.847 7 D CB 0.879 41.677 40.800 -0.003 0.000 0.988 7 D HN -0.281 7.991 8.370 -0.002 0.096 0.480 14 S N 0.191 115.932 115.700 0.069 0.000 2.404 14 S HA -0.069 4.482 4.470 0.136 0.000 0.223 14 S C 0.514 175.211 174.600 0.162 0.000 1.040 14 S CA 1.807 60.072 58.200 0.108 0.000 0.957 14 S CB 0.489 63.719 63.200 0.051 0.000 0.826 14 S HN -0.118 8.114 8.310 0.048 0.106 0.491 21 N N 0.599 119.137 118.700 -0.271 0.000 2.135 21 N HA -0.048 4.537 4.740 -0.258 0.000 0.186 21 N C 0.908 176.282 175.510 -0.226 0.000 1.027 21 N CA 1.719 54.590 53.050 -0.298 0.000 0.849 21 N CB 0.834 39.071 38.487 -0.417 0.000 1.002 21 N HN -0.080 8.114 8.380 -0.310 0.000 0.425 28 K N 0.976 121.361 120.400 -0.025 0.000 2.031 28 K HA -0.138 4.171 4.320 -0.018 0.000 0.205 28 K C 0.046 176.634 176.600 -0.019 0.000 1.049 28 K CA 1.969 58.243 56.287 -0.021 0.000 0.939 28 K CB 0.606 33.092 32.500 -0.025 0.000 0.717 28 K HN -0.323 7.805 8.250 -0.030 0.103 0.438 32 E N 0.000 120.194 120.200 -0.010 0.000 0.000 32 E HA 0.000 4.345 4.350 -0.008 0.000 0.000 32 E CA 0.000 56.395 56.400 -0.009 0.000 0.000 32 E CB 0.000 29.694 29.700 -0.010 0.000 0.000 32 E HN 0.000 8.222 8.360 -0.011 0.131 0.000