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 1yy1_1_A DATA FIRST_RESID 2 DATA SEQUENCE HWSYGLRPG 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 H HA 0.000 4.601 4.556 0.075 0.000 0.296 2 H C 0.000 175.470 175.328 0.237 0.000 0.993 2 H CA 0.000 56.115 56.048 0.111 0.000 1.023 2 H CB 0.000 29.802 29.762 0.067 0.000 1.292 3 W N 5.359 126.709 121.300 0.082 0.000 2.959 3 W HA 0.154 4.751 4.660 -0.106 0.000 0.358 3 W C -2.024 174.555 176.519 0.101 0.000 1.228 3 W CA -1.065 56.288 57.345 0.013 0.000 1.183 3 W CB 0.911 30.391 29.460 0.032 0.000 1.467 3 W HN 0.082 8.477 8.180 0.358 0.000 0.578 4 S N 3.378 118.567 115.700 -0.851 0.000 3.829 4 S HA -0.148 4.051 4.470 -0.564 -0.067 0.250 4 S C -1.046 172.556 174.600 -1.664 0.000 1.263 4 S CA 0.561 58.067 58.200 -1.156 0.000 0.955 4 S CB -1.421 61.166 63.200 -1.022 0.000 1.611 4 S HN -0.004 7.980 8.310 -0.544 0.000 0.483 5 Y N 6.397 126.150 120.300 -0.912 0.000 2.926 5 Y HA -0.134 4.237 4.550 -0.299 0.000 0.506 5 Y C 1.994 177.737 175.900 -0.262 0.000 1.476 5 Y CA 1.257 59.113 58.100 -0.406 0.000 2.159 5 Y CB 0.872 39.280 38.460 -0.085 0.000 1.794 5 Y HN -0.367 7.691 8.280 -0.315 0.034 0.668 6 G N 0.535 109.044 108.800 -0.485 0.000 3.295 6 G HA2 -0.042 3.740 3.960 -0.296 0.000 0.231 6 G HA3 -0.042 3.716 3.960 -0.336 0.000 0.231 6 G C -1.547 173.278 174.900 -0.125 0.000 1.277 6 G CA 0.438 45.352 45.100 -0.309 0.000 1.013 6 G HN 0.329 8.062 8.290 -0.928 0.000 0.509 7 L N -6.703 114.460 121.223 -0.102 0.000 2.852 7 L HA 0.505 4.799 4.340 -0.077 0.000 0.268 7 L C -1.694 175.110 176.870 -0.109 0.000 1.033 7 L CA -1.871 52.927 54.840 -0.070 0.000 1.029 7 L CB 1.626 43.681 42.059 -0.008 0.000 1.598 7 L HN -0.723 7.300 8.230 -0.153 0.115 0.358 8 R N -2.698 117.759 120.500 -0.072 0.000 2.756 8 R HA -0.012 4.268 4.340 -0.101 0.000 0.264 8 R C -1.421 174.828 176.300 -0.087 0.000 1.026 8 R CA -0.761 55.293 56.100 -0.076 0.000 1.121 8 R CB -1.007 29.272 30.300 -0.035 0.000 0.999 8 R HN 0.059 8.302 8.270 -0.044 0.000 0.449 9 P HA -0.262 4.247 4.420 -0.110 -0.155 0.267 9 P C -0.722 176.622 177.300 0.074 0.000 1.328 9 P CA -0.244 62.820 63.100 -0.060 0.000 0.990 9 P CB -1.064 30.592 31.700 -0.072 0.000 1.168 10 G N 0.000 108.891 108.800 0.152 0.000 5.446 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 4.026 3.960 0.109 0.000 0.244 10 G CA 0.000 45.212 45.100 0.188 0.000 0.502 10 G HN 0.000 8.355 8.290 0.108 0.000 0.925