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 1jm4_1_A DATA FIRST_RESID 46 DATA SEQUENCE SYGRXKRRQR C 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 46 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 46 S C 0.000 174.688 174.600 0.147 0.000 1.055 46 S CA 0.000 58.231 58.200 0.051 0.000 1.107 46 S CB 0.000 63.249 63.200 0.082 0.000 0.593 47 Y N 0.367 120.667 120.300 -0.000 0.000 3.085 47 Y HA -0.317 4.233 4.550 -0.000 0.000 0.387 47 Y C 0.297 176.197 175.900 -0.000 0.000 1.409 47 Y CA 0.012 58.112 58.100 -0.000 0.000 1.315 47 Y CB -0.040 38.420 38.460 -0.000 0.000 1.425 47 Y HN -0.146 8.025 8.280 -0.181 0.000 0.449 48 G N 0.352 109.309 108.800 0.261 0.000 2.680 48 G HA2 0.200 4.216 3.960 0.093 0.000 0.274 48 G HA3 0.200 4.222 3.960 0.103 0.000 0.274 48 G C -1.403 173.550 174.900 0.088 0.000 1.292 48 G CA 0.992 46.166 45.100 0.123 0.000 1.007 48 G HN 0.407 8.928 8.290 0.385 0.000 0.578 52 R N 0.663 121.167 120.500 0.006 0.000 2.747 52 R HA 0.033 4.376 4.340 0.004 0.000 0.278 52 R C 0.089 176.392 176.300 0.005 0.000 1.153 52 R CA -0.483 55.620 56.100 0.005 0.000 1.206 52 R CB 0.338 30.641 30.300 0.004 0.000 1.161 52 R HN 0.209 8.483 8.270 0.006 0.000 0.589 53 R N 1.165 121.667 120.500 0.005 0.000 2.267 53 R HA -0.089 4.254 4.340 0.005 0.000 0.319 53 R C -0.329 175.974 176.300 0.004 0.000 1.067 53 R CA -0.129 55.974 56.100 0.005 0.000 0.936 53 R CB 0.410 30.712 30.300 0.004 0.000 1.006 53 R HN 0.195 8.468 8.270 0.004 0.000 0.452 54 Q N 4.646 124.449 119.800 0.005 0.000 2.283 54 Q HA -0.224 4.119 4.340 0.005 0.000 0.269 54 Q C -0.297 175.706 176.000 0.004 0.000 1.187 54 Q CA 0.472 56.278 55.803 0.005 0.000 0.922 54 Q CB 0.329 29.070 28.738 0.005 0.000 1.323 54 Q HN 0.312 8.585 8.270 0.005 0.000 0.432 55 R N 5.570 126.072 120.500 0.003 0.000 2.291 55 R HA 0.027 4.368 4.340 0.003 0.000 0.333 55 R C -0.723 175.578 176.300 0.002 0.000 1.082 55 R CA -0.278 55.824 56.100 0.003 0.000 0.948 55 R CB -0.896 29.405 30.300 0.002 0.000 1.009 55 R HN 0.308 8.580 8.270 0.003 0.000 0.460 56 C N 0.000 119.301 119.300 0.002 0.000 0.000 56 C HA 0.000 4.461 4.460 0.002 0.000 0.000 56 C CA 0.000 59.019 59.018 0.002 0.000 0.000 56 C CB 0.000 27.741 27.740 0.002 0.000 0.000 56 C HN 0.000 8.231 8.230 0.002 0.000 0.000