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 3bum_1_A DATA FIRST_RESID 52 DATA SEQUENCE TNEXTEGPT 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 52 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 52 T C 0.000 174.700 174.700 -0.000 0.000 1.109 52 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 52 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 53 N N 1.873 120.573 118.700 -0.000 0.000 2.513 53 N HA 0.327 5.067 4.740 -0.000 0.000 0.274 53 N C 0.287 175.797 175.510 -0.000 0.000 1.189 53 N CA -0.461 52.589 53.050 -0.000 0.000 0.975 53 N CB 1.420 39.907 38.487 -0.000 0.000 1.157 53 N HN 0.820 9.200 8.380 -0.000 0.000 0.465 57 E N 0.788 120.988 120.200 -0.000 0.000 2.467 57 E HA 0.365 4.715 4.350 -0.000 0.000 0.264 57 E C 0.832 177.432 176.600 -0.000 0.000 1.020 57 E CA -0.414 55.986 56.400 -0.000 0.000 0.945 57 E CB -0.098 29.602 29.700 -0.000 0.000 0.942 57 E HN 0.978 9.338 8.360 -0.000 0.000 0.449 58 G N 2.976 111.776 108.800 -0.000 0.000 2.484 58 G HA2 0.177 4.137 3.960 -0.000 0.000 0.235 58 G HA3 0.177 4.137 3.960 -0.000 0.000 0.235 58 G C -2.044 172.856 174.900 -0.000 0.000 1.282 58 G CA -1.018 44.082 45.100 -0.000 0.000 0.857 58 G HN 0.436 8.726 8.290 -0.000 0.000 0.571 59 P HA 0.197 4.617 4.420 -0.000 0.000 0.263 59 P C 0.759 178.059 177.300 -0.000 0.000 1.195 59 P CA 0.281 63.381 63.100 -0.000 0.000 0.762 59 P CB 0.288 31.988 31.700 -0.000 0.000 0.799 60 T N 0.000 114.554 114.554 -0.000 0.000 3.816 60 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 60 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 60 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 60 T HN 0.000 8.240 8.240 -0.000 0.000 0.658