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 2f6a_1_H DATA FIRST_RESID 1 DATA SEQUENCE GPXGPXGPXG PXGPRGRTGP XGPXGPXGP 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 14 P HA 0.615 5.035 4.420 -0.000 0.000 0.279 14 P C -0.183 177.117 177.300 -0.000 0.000 1.276 14 P CA -0.757 62.343 63.100 -0.000 0.000 0.801 14 P CB 0.543 32.243 31.700 -0.000 0.000 1.127 15 R N -0.365 120.135 120.500 -0.000 0.000 2.590 15 R HA 0.421 4.761 4.340 -0.000 0.000 0.274 15 R C 0.935 177.235 176.300 -0.000 0.000 1.061 15 R CA -0.039 56.061 56.100 -0.000 0.000 1.081 15 R CB 0.167 30.467 30.300 -0.000 0.000 0.984 15 R HN 0.700 8.970 8.270 -0.000 0.000 0.448 16 G N 1.657 110.457 108.800 -0.000 0.000 2.583 16 G HA2 0.033 3.993 3.960 -0.000 0.000 0.275 16 G HA3 0.033 3.993 3.960 -0.000 0.000 0.275 16 G C -0.227 174.673 174.900 -0.000 0.000 1.342 16 G CA -0.593 44.507 45.100 -0.000 0.000 1.030 16 G HN 0.491 8.781 8.290 -0.000 0.000 0.520 17 R N -0.625 119.875 120.500 -0.000 0.000 2.640 17 R HA 0.103 4.443 4.340 -0.000 0.000 0.270 17 R C 0.259 176.559 176.300 -0.000 0.000 1.024 17 R CA 0.251 56.351 56.100 -0.000 0.000 1.085 17 R CB 0.068 30.368 30.300 -0.000 0.000 0.963 17 R HN 0.434 8.704 8.270 -0.000 0.000 0.426 18 T N 1.987 116.541 114.554 -0.000 0.000 2.867 18 T HA 0.051 4.401 4.350 -0.000 0.000 0.297 18 T C 0.863 175.563 174.700 -0.000 0.000 0.989 18 T CA -0.068 62.032 62.100 -0.000 0.000 1.159 18 T CB 0.786 69.654 68.868 -0.000 0.000 0.928 18 T HN 0.694 8.934 8.240 -0.000 0.000 0.538 19 G N 4.465 113.265 108.800 -0.000 0.000 2.562 19 G HA2 0.322 4.282 3.960 -0.000 0.000 0.233 19 G HA3 0.322 4.282 3.960 -0.000 0.000 0.233 19 G C -1.222 173.678 174.900 -0.000 0.000 1.266 19 G CA -1.029 44.071 45.100 -0.000 0.000 0.852 19 G HN 0.597 8.887 8.290 -0.000 0.000 0.581 29 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 29 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 29 P CB 0.000 31.700 31.700 -0.000 0.000 0.000