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 1jge_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRFAAAIAK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.929 174.900 0.048 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 R N 0.086 120.616 120.500 0.050 0.000 2.543 2 R HA 0.539 4.879 4.340 -0.000 0.000 0.268 2 R C -0.310 176.066 176.300 0.126 0.000 1.067 2 R CA -0.699 55.451 56.100 0.083 0.000 1.142 2 R CB 1.216 31.553 30.300 0.062 0.000 1.110 2 R HN 0.459 nan 8.270 nan 0.000 0.549 3 F N 0.913 120.863 119.950 -0.000 0.000 2.495 3 F HA 0.231 4.758 4.527 -0.000 0.000 0.365 3 F C 0.475 176.275 175.800 -0.000 0.000 1.090 3 F CA -0.252 57.748 58.000 -0.000 0.000 1.235 3 F CB 0.937 39.937 39.000 -0.000 0.000 1.119 3 F HN 0.590 nan 8.300 nan 0.000 0.562 4 A N 5.281 127.784 122.820 -0.528 0.000 2.348 4 A HA 0.601 4.920 4.320 -0.000 0.000 0.224 4 A C 0.794 178.061 177.584 -0.528 0.000 1.227 4 A CA 0.360 52.154 52.037 -0.404 0.000 0.885 4 A CB -0.668 18.199 19.000 -0.222 0.000 0.933 4 A HN 0.869 nan 8.150 nan 0.000 0.506 5 A N 0.797 123.014 122.820 -1.004 0.000 2.354 5 A HA 0.615 4.935 4.320 -0.000 0.000 0.281 5 A C 0.596 178.006 177.584 -0.291 0.000 1.174 5 A CA 0.254 51.946 52.037 -0.575 0.000 0.828 5 A CB -0.209 18.492 19.000 -0.498 0.000 1.099 5 A HN 1.099 nan 8.150 nan 0.000 0.516 6 A N 3.340 126.079 122.820 -0.135 0.000 2.409 6 A HA 0.545 4.865 4.320 -0.000 0.000 0.267 6 A C 0.162 177.752 177.584 0.009 0.000 1.127 6 A CA -0.229 51.782 52.037 -0.042 0.000 0.795 6 A CB -0.487 18.491 19.000 -0.037 0.000 1.061 6 A HN 1.334 nan 8.150 nan 0.000 0.502 7 I N 0.890 121.491 120.570 0.052 0.000 2.466 7 I HA 0.661 4.831 4.170 -0.000 0.000 0.279 7 I C 0.262 176.406 176.117 0.045 0.000 1.033 7 I CA -0.724 60.614 61.300 0.063 0.000 1.123 7 I CB 1.356 39.425 38.000 0.114 0.000 1.237 7 I HN 0.541 nan 8.210 nan 0.000 0.460 8 A N 6.088 128.926 122.820 0.029 0.000 2.477 8 A HA 0.381 4.701 4.320 -0.000 0.000 0.246 8 A C 0.387 177.984 177.584 0.022 0.000 1.078 8 A CA -0.163 51.887 52.037 0.022 0.000 0.770 8 A CB 0.380 19.388 19.000 0.014 0.000 1.011 8 A HN 0.842 nan 8.150 nan 0.000 0.494 9 K N 0.000 120.411 120.400 0.019 0.000 2.780 9 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 9 K CA 0.000 56.297 56.287 0.016 0.000 0.838 9 K CB 0.000 32.509 32.500 0.014 0.000 1.064 9 K HN 0.000 nan 8.250 nan 0.000 0.543