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 1tno_1_O 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 0.229 120.629 120.400 -0.000 0.000 2.372 7 K HA 0.828 5.148 4.320 -0.000 0.000 0.251 7 K C -1.456 175.144 176.600 -0.000 0.000 1.055 7 K CA -0.904 55.383 56.287 -0.000 0.000 0.879 7 K CB 1.724 34.224 32.500 -0.000 0.000 1.384 7 K HN 0.163 8.413 8.250 -0.000 0.000 0.465 8 C N 1.766 121.066 119.300 -0.000 0.000 2.386 8 C HA 0.359 4.819 4.460 -0.000 0.000 0.318 8 C C -0.465 174.525 174.990 -0.000 0.000 1.128 8 C CA -0.720 58.298 59.018 -0.000 0.000 1.438 8 C CB 0.466 28.206 27.740 -0.000 0.000 1.987 8 C HN 0.456 8.686 8.230 -0.000 0.000 0.426 9 V N 6.004 125.918 119.914 -0.000 0.000 2.389 9 V HA 0.172 4.292 4.120 -0.000 0.000 0.264 9 V C 1.014 177.108 176.094 -0.000 0.000 1.049 9 V CA 0.264 62.564 62.300 -0.000 0.000 0.932 9 V CB 0.553 32.376 31.823 -0.000 0.000 1.011 9 V HN 0.862 9.052 8.190 -0.000 0.000 0.475 10 I N 1.515 122.085 120.570 -0.000 0.000 3.904 10 I HA 0.488 4.658 4.170 -0.000 0.000 0.333 10 I C 0.342 176.459 176.117 -0.000 0.000 1.361 10 I CA 0.440 61.740 61.300 -0.000 0.000 1.116 10 I CB 0.008 38.008 38.000 -0.000 0.000 1.028 10 I HN 0.485 8.695 8.210 -0.000 0.000 0.398 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