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 3m1b_1_I DATA FIRST_RESID 4 DATA SEQUENCE TGHFGXXYPC 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.792 174.700 0.154 0.000 1.109 4 T CA 0.000 62.188 62.100 0.146 0.000 1.349 4 T CB 0.000 68.909 68.868 0.068 0.000 0.612 5 G N 0.248 109.195 108.800 0.246 0.000 2.441 5 G HA2 0.295 4.255 3.960 0.000 0.000 0.243 5 G HA3 0.295 4.255 3.960 0.000 0.000 0.243 5 G C 0.625 175.552 174.900 0.046 0.000 1.281 5 G CA 0.016 45.178 45.100 0.104 0.000 0.854 5 G HN 1.004 nan 8.290 nan 0.000 0.560 6 H N 0.865 119.865 119.070 -0.118 0.000 2.539 6 H HA -0.058 4.498 4.556 0.000 0.000 0.292 6 H C 0.576 175.580 175.328 -0.541 0.000 1.069 6 H CA 1.369 57.233 56.048 -0.307 0.000 1.244 6 H CB -0.058 29.480 29.762 -0.373 0.000 1.365 6 H HN 0.401 nan 8.280 nan 0.000 0.575 7 F N -0.570 119.403 119.950 0.038 0.000 2.810 7 F HA 0.329 4.856 4.527 0.000 0.000 0.353 7 F C 1.201 177.032 175.800 0.052 0.000 1.227 7 F CA 0.137 58.151 58.000 0.022 0.000 1.210 7 F CB 0.637 39.674 39.000 0.062 0.000 1.039 7 F HN 0.336 nan 8.300 nan 0.000 0.509 12 P HA 0.360 nan 4.420 nan 0.000 0.281 12 P C -0.209 177.144 177.300 0.088 0.000 1.286 12 P CA -0.183 62.967 63.100 0.083 0.000 0.772 12 P CB 0.227 31.957 31.700 0.051 0.000 0.862 13 C N 0.000 119.341 119.300 0.068 0.000 2.653 13 C HA 0.000 4.460 4.460 0.000 0.000 0.325 13 C CA 0.000 59.049 59.018 0.052 0.000 1.963 13 C CB 0.000 27.765 27.740 0.042 0.000 2.134 13 C HN 0.000 nan 8.230 nan 0.000 0.568