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 2d5w_1_D DATA FIRST_RESID 1 DATA SEQUENCE ASKTK 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N 1.638 117.338 115.700 -0.000 0.000 2.558 2 S HA 0.227 4.697 4.470 -0.000 0.000 0.287 2 S C 0.310 174.910 174.600 -0.000 0.000 1.321 2 S CA 0.274 58.474 58.200 -0.000 0.000 1.048 2 S CB 0.298 63.498 63.200 -0.000 0.000 0.844 2 S HN 0.592 8.902 8.310 -0.000 0.000 0.512 3 K N 1.206 121.606 120.400 -0.000 0.000 2.156 3 K HA 0.471 4.791 4.320 -0.000 0.000 0.250 3 K C -0.046 176.554 176.600 -0.000 0.000 0.955 3 K CA -0.748 55.539 56.287 -0.000 0.000 0.855 3 K CB 1.394 33.894 32.500 -0.000 0.000 1.101 3 K HN 0.701 8.951 8.250 -0.000 0.000 0.434 4 T N -0.538 114.016 114.554 -0.000 0.000 2.907 4 T HA 0.523 4.873 4.350 -0.000 0.000 0.284 4 T C -0.365 174.335 174.700 -0.000 0.000 1.004 4 T CA -0.818 61.282 62.100 -0.000 0.000 1.063 4 T CB 1.136 70.004 68.868 -0.000 0.000 0.992 4 T HN 0.750 8.990 8.240 -0.000 0.000 0.483 5 K N 0.000 120.400 120.400 -0.000 0.000 0.000 5 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 5 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 5 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 5 K HN 0.000 8.250 8.250 -0.000 0.000 0.000