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 3m17_1_I DATA FIRST_RESID 1 DATA SEQUENCE RFXTGHFGXX YPC 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.105 176.300 -0.325 0.000 0.893 1 R CA 0.000 56.035 56.100 -0.108 0.000 0.921 1 R CB 0.000 30.236 30.300 -0.107 0.000 0.687 5 G N -0.000 108.966 108.800 0.278 0.000 2.616 5 G HA2 0.363 4.323 3.960 0.000 0.000 0.268 5 G HA3 0.363 4.323 3.960 0.000 0.000 0.268 5 G C 0.646 175.550 174.900 0.006 0.000 1.213 5 G CA -0.075 45.067 45.100 0.069 0.000 0.926 5 G HN 0.931 nan 8.290 nan 0.000 0.523 6 H N -0.662 118.277 119.070 -0.218 0.000 2.457 6 H HA 0.030 4.586 4.556 -0.000 0.000 0.294 6 H C 0.865 175.868 175.328 -0.540 0.000 1.064 6 H CA 1.343 57.139 56.048 -0.421 0.000 1.330 6 H CB -0.006 29.381 29.762 -0.625 0.000 1.395 6 H HN 0.291 nan 8.280 nan 0.000 0.541 7 F N -0.007 119.952 119.950 0.015 0.000 2.791 7 F HA 0.400 4.927 4.527 0.000 0.000 0.308 7 F C 1.188 177.019 175.800 0.052 0.000 1.138 7 F CA 0.361 58.358 58.000 -0.005 0.000 1.294 7 F CB 0.554 39.586 39.000 0.053 0.000 0.975 7 F HN 0.388 nan 8.300 nan 0.000 0.512 12 P HA 0.457 nan 4.420 nan 0.000 0.280 12 P C -0.680 176.539 177.300 -0.135 0.000 1.244 12 P CA -0.045 62.893 63.100 -0.270 0.000 0.784 12 P CB 0.964 32.515 31.700 -0.247 0.000 0.913 13 C N 0.000 119.182 119.300 -0.197 0.000 0.000 13 C HA 0.000 4.460 4.460 0.000 0.000 0.000 13 C CA 0.000 58.959 59.018 -0.098 0.000 0.000 13 C CB 0.000 27.719 27.740 -0.035 0.000 0.000 13 C HN 0.000 nan 8.230 nan 0.000 0.000