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_Q 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 0.141 120.541 120.400 -0.000 0.000 2.372 7 K HA 0.838 5.158 4.320 -0.000 0.000 0.251 7 K C -1.457 175.143 176.600 -0.000 0.000 1.055 7 K CA -0.951 55.336 56.287 -0.000 0.000 0.879 7 K CB 1.748 34.248 32.500 -0.000 0.000 1.384 7 K HN 0.131 8.381 8.250 -0.000 0.000 0.465 8 C N 1.851 121.151 119.300 -0.000 0.000 2.437 8 C HA 0.343 4.803 4.460 -0.000 0.000 0.307 8 C C -0.437 174.553 174.990 -0.000 0.000 1.093 8 C CA -0.703 58.315 59.018 -0.000 0.000 1.463 8 C CB 0.390 28.130 27.740 -0.000 0.000 1.926 8 C HN 0.467 8.697 8.230 -0.000 0.000 0.420 9 V N 6.100 126.014 119.914 -0.000 0.000 2.405 9 V HA 0.131 4.251 4.120 -0.000 0.000 0.264 9 V C 1.061 177.155 176.094 -0.000 0.000 1.048 9 V CA 0.357 62.657 62.300 -0.000 0.000 0.966 9 V CB 0.349 32.172 31.823 -0.000 0.000 1.015 9 V HN 0.859 9.049 8.190 -0.000 0.000 0.477 10 I N 1.433 122.003 120.570 -0.000 0.000 3.928 10 I HA 0.471 4.641 4.170 -0.000 0.000 0.335 10 I C 0.396 176.513 176.117 -0.000 0.000 1.325 10 I CA 0.467 61.767 61.300 -0.000 0.000 1.107 10 I CB 0.014 38.014 38.000 -0.000 0.000 1.014 10 I HN 0.478 8.688 8.210 -0.000 0.000 0.400 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