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 3p46_1_A DATA FIRST_RESID 2 DATA SEQUENCE GPXGPXGLXG EAGPXGP 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 12 E N 0.415 120.615 120.200 -0.000 0.000 2.391 12 E HA 0.533 4.883 4.350 -0.000 0.000 0.255 12 E C 0.584 177.184 176.600 -0.000 0.000 1.187 12 E CA 0.106 56.506 56.400 -0.000 0.000 0.941 12 E CB 1.184 30.884 29.700 -0.000 0.000 1.010 12 E HN 1.039 9.399 8.360 -0.000 0.000 0.458 13 A N 1.288 124.108 122.820 -0.000 0.000 2.483 13 A HA 0.391 4.711 4.320 -0.000 0.000 0.238 13 A C 0.761 178.345 177.584 -0.000 0.000 1.070 13 A CA 0.347 52.384 52.037 -0.000 0.000 0.770 13 A CB -0.199 18.801 19.000 -0.000 0.000 1.008 13 A HN 0.684 8.834 8.150 -0.000 0.000 0.497 14 G N 1.228 110.028 108.800 -0.000 0.000 2.653 14 G HA2 0.471 4.431 3.960 -0.000 0.000 0.265 14 G HA3 0.471 4.431 3.960 -0.000 0.000 0.265 14 G C -1.423 173.477 174.900 -0.000 0.000 1.237 14 G CA -0.515 44.585 45.100 -0.000 0.000 0.946 14 G HN 0.787 9.077 8.290 -0.000 0.000 0.522 18 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 18 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 18 P CB 0.000 31.700 31.700 -0.000 0.000 0.000