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 1kzo_1_C DATA FIRST_RESID 6 DATA SEQUENCE TKCVIM 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 6 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 6 T C 0.000 174.700 174.700 -0.000 0.000 1.109 6 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 6 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 7 K N -0.460 119.940 120.400 -0.000 0.000 4.267 7 K HA 0.581 4.901 4.320 -0.000 0.000 0.252 7 K C -0.064 176.536 176.600 -0.000 0.000 1.021 7 K CA -0.112 56.175 56.287 -0.000 0.000 1.869 7 K CB -0.146 32.354 32.500 -0.000 0.000 3.055 7 K HN 0.736 8.986 8.250 -0.000 0.000 0.788 8 C N 3.612 122.912 119.300 -0.000 0.000 2.239 8 C HA 0.331 4.791 4.460 -0.000 0.000 0.325 8 C C 1.643 176.633 174.990 -0.000 0.000 1.231 8 C CA -0.660 58.358 59.018 -0.000 0.000 1.652 8 C CB -0.990 26.750 27.740 -0.000 0.000 2.284 8 C HN 0.411 8.641 8.230 -0.000 0.000 0.499 9 V N 5.648 125.562 119.914 -0.000 0.000 3.623 9 V HA 0.084 4.204 4.120 -0.000 0.000 0.271 9 V C 1.259 177.353 176.094 -0.000 0.000 1.248 9 V CA 1.532 63.832 62.300 -0.000 0.000 1.156 9 V CB -1.026 30.797 31.823 -0.000 0.000 0.870 9 V HN 0.885 9.075 8.190 -0.000 0.000 0.453 10 I N -1.163 119.407 120.570 -0.000 0.000 3.728 10 I HA 0.436 4.606 4.170 -0.000 0.000 0.307 10 I C 0.549 176.666 176.117 -0.000 0.000 1.276 10 I CA 0.436 61.736 61.300 -0.000 0.000 1.285 10 I CB 0.154 38.154 38.000 -0.000 0.000 1.038 10 I HN 0.543 8.753 8.210 -0.000 0.000 0.445 11 M N 0.000 119.600 119.600 -0.000 0.000 2.572 11 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 11 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 11 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 11 M HN 0.000 8.290 8.290 -0.000 0.000 0.411