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_R 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 0.841 5.161 4.320 -0.000 0.000 0.251 7 K C -1.442 175.158 176.600 -0.000 0.000 1.055 7 K CA -0.946 55.342 56.287 -0.000 0.000 0.879 7 K CB 1.746 34.246 32.500 -0.000 0.000 1.384 7 K HN 0.140 8.390 8.250 -0.000 0.000 0.465 8 C N 1.839 121.139 119.300 -0.000 0.000 2.437 8 C HA 0.350 4.810 4.460 -0.000 0.000 0.307 8 C C -0.500 174.490 174.990 -0.000 0.000 1.093 8 C CA -0.697 58.321 59.018 -0.000 0.000 1.463 8 C CB 0.420 28.160 27.740 -0.000 0.000 1.926 8 C HN 0.466 8.696 8.230 -0.000 0.000 0.420 9 V N 6.068 125.982 119.914 -0.000 0.000 2.389 9 V HA 0.151 4.271 4.120 -0.000 0.000 0.264 9 V C 1.052 177.146 176.094 -0.000 0.000 1.049 9 V CA 0.297 62.597 62.300 -0.000 0.000 0.932 9 V CB 0.454 32.277 31.823 -0.000 0.000 1.011 9 V HN 0.861 9.051 8.190 -0.000 0.000 0.475 10 I N 1.366 121.936 120.570 -0.000 0.000 3.928 10 I HA 0.457 4.627 4.170 -0.000 0.000 0.335 10 I C 0.438 176.555 176.117 -0.000 0.000 1.325 10 I CA 0.513 61.813 61.300 -0.000 0.000 1.107 10 I CB 0.045 38.045 38.000 -0.000 0.000 1.014 10 I HN 0.474 8.684 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