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 1kzp_1_C DATA FIRST_RESID 7 DATA SEQUENCE KCVIM 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 7 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 7 K C 0.000 176.600 176.600 -0.000 0.000 0.988 7 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 7 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 8 C N 1.715 121.015 119.300 -0.000 0.000 2.307 8 C HA 0.754 5.214 4.460 -0.000 0.000 0.340 8 C C 0.390 175.380 174.990 -0.000 0.000 1.275 8 C CA -0.946 58.072 59.018 -0.000 0.000 1.811 8 C CB 0.358 28.098 27.740 -0.000 0.000 2.372 8 C HN 0.566 8.796 8.230 -0.000 0.000 0.531 9 V N 5.757 125.671 119.914 -0.000 0.000 2.398 9 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 9 V C 0.717 176.811 176.094 -0.000 0.000 1.026 9 V CA -0.067 62.233 62.300 -0.000 0.000 0.868 9 V CB 1.440 33.263 31.823 -0.000 0.000 0.982 9 V HN 0.860 9.050 8.190 -0.000 0.000 0.443 10 I N 2.873 123.443 120.570 -0.000 0.000 4.018 10 I HA 0.467 4.637 4.170 -0.000 0.000 0.337 10 I C 0.295 176.412 176.117 -0.000 0.000 1.327 10 I CA 0.145 61.446 61.300 -0.000 0.000 1.100 10 I CB 0.111 38.111 38.000 -0.000 0.000 1.025 10 I HN 0.646 8.856 8.210 -0.000 0.000 0.396 11 M N 0.000 119.600 119.600 -0.000 0.000 0.000 11 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 11 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 11 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 11 M HN 0.000 8.290 8.290 -0.000 0.000 0.000