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 1tkq_1_B DATA FIRST_RESID 2 DATA SEQUENCE VGAXAXVXWX WXWXW 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 2 V HA 0.000 4.177 4.120 0.095 0.000 0.244 2 V C 0.000 176.147 176.094 0.088 0.000 1.182 2 V CA 0.000 62.349 62.300 0.082 0.000 1.235 2 V CB 0.000 31.863 31.823 0.067 0.000 1.184 3 G N 6.177 115.045 108.800 0.114 0.000 2.348 3 G HA2 0.085 4.106 3.960 0.102 0.000 0.296 3 G HA3 0.085 4.104 3.960 0.097 0.000 0.296 3 G C -3.101 171.901 174.900 0.171 0.000 1.258 3 G CA 0.946 46.116 45.100 0.117 0.000 0.868 3 G HN 0.533 8.798 8.290 0.130 0.103 0.488 16 W N 0.000 120.995 121.300 -0.508 0.000 0.000 16 W HA 0.000 4.297 4.660 -0.605 0.000 0.000 16 W CA 0.000 56.884 57.345 -0.768 0.000 0.000 16 W CB 0.000 28.684 29.460 -1.293 0.000 0.000 16 W HN 0.000 8.113 8.180 -0.111 0.000 0.000