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 1nt6_1_B DATA FIRST_RESID 1 DATA SEQUENCE FGAXAXVXWX YXWXW 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 F HA 0.000 4.606 4.527 0.132 0.000 0.279 1 F C 0.000 175.863 175.800 0.105 0.000 0.967 1 F CA 0.000 58.065 58.000 0.108 0.000 1.383 1 F CB 0.000 39.047 39.000 0.078 0.000 1.145 2 G N 4.257 112.949 108.800 -0.181 0.000 2.481 2 G HA2 -0.277 3.635 3.960 -0.080 0.000 0.230 2 G HA3 -0.277 3.791 3.960 0.180 0.000 0.230 2 G C -1.912 173.030 174.900 0.070 0.000 1.210 2 G CA -0.482 44.627 45.100 0.014 0.000 0.936 2 G HN 0.431 8.288 8.290 -0.720 0.000 0.583 15 W N 0.000 121.250 121.300 -0.084 0.000 0.000 15 W HA 0.000 4.533 4.660 -0.212 0.000 0.000 15 W CA 0.000 57.171 57.345 -0.290 0.000 0.000 15 W CB 0.000 29.286 29.460 -0.290 0.000 0.000 15 W HN 0.000 8.194 8.180 0.023 0.000 0.000