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 1w80_1_Q DATA FIRST_RESID 2 DATA SEQUENCE DGFKDSFD 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.219 176.300 -0.135 0.000 2.045 2 D CA 0.000 53.928 54.000 -0.120 0.000 0.868 2 D CB 0.000 40.750 40.800 -0.084 0.000 0.688 3 G N -0.317 108.383 108.800 -0.167 0.000 2.698 3 G HA2 0.533 4.493 3.960 -0.000 0.000 0.293 3 G HA3 0.533 4.493 3.960 -0.000 0.000 0.293 3 G C -0.964 173.815 174.900 -0.202 0.000 1.437 3 G CA -0.819 44.180 45.100 -0.169 0.000 0.852 3 G HN 0.000 nan 8.290 nan 0.000 0.499 4 F N 0.994 120.950 119.950 0.011 0.000 2.459 4 F HA 0.291 4.818 4.527 -0.000 0.000 0.346 4 F C 1.899 177.708 175.800 0.014 0.000 1.128 4 F CA -0.495 57.513 58.000 0.013 0.000 1.268 4 F CB 1.350 40.360 39.000 0.017 0.000 1.161 4 F HN 0.228 nan 8.300 nan 0.000 0.583 5 K N 0.868 121.389 120.400 0.201 0.000 2.167 5 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 5 K C 0.227 176.892 176.600 0.108 0.000 1.052 5 K CA 0.953 57.308 56.287 0.114 0.000 0.956 5 K CB -0.234 32.314 32.500 0.081 0.000 0.735 5 K HN 0.755 nan 8.250 nan 0.000 0.451 6 D N -1.363 119.110 120.400 0.122 0.000 2.732 6 D HA 0.286 4.926 4.640 -0.000 0.000 0.292 6 D C -0.958 175.388 176.300 0.077 0.000 1.135 6 D CA -0.619 53.432 54.000 0.085 0.000 1.071 6 D CB 1.662 42.502 40.800 0.066 0.000 1.457 6 D HN -0.256 nan 8.370 nan 0.000 0.547 7 S N -0.637 115.102 115.700 0.065 0.000 2.533 7 S HA 0.234 4.703 4.470 -0.000 0.000 0.271 7 S C -0.157 174.515 174.600 0.120 0.000 1.143 7 S CA -0.618 57.621 58.200 0.064 0.000 0.891 7 S CB 1.251 64.481 63.200 0.050 0.000 1.105 7 S HN 0.457 nan 8.310 nan 0.000 0.468 8 F N 2.635 122.554 119.950 -0.052 0.000 2.134 8 F HA 0.053 4.580 4.527 0.000 0.000 0.299 8 F C 0.890 176.673 175.800 -0.028 0.000 1.097 8 F CA 1.924 59.900 58.000 -0.041 0.000 1.264 8 F CB 0.148 39.117 39.000 -0.052 0.000 1.001 8 F HN 0.671 nan 8.300 nan 0.000 0.479 9 D N 0.000 120.371 120.400 -0.048 0.000 6.856 9 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 9 D CA 0.000 53.904 54.000 -0.160 0.000 0.868 9 D CB 0.000 40.697 40.800 -0.172 0.000 0.688 9 D HN 0.000 nan 8.370 nan 0.000 0.683