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 2hu2_1_B DATA FIRST_RESID 1 DATA SEQUENCE RRTGAPPAL 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 R N 0.820 121.320 120.500 -0.000 0.000 2.070 2 R HA -0.026 4.314 4.340 -0.000 0.000 0.233 2 R C 0.193 176.493 176.300 -0.000 0.000 1.137 2 R CA 2.166 58.266 56.100 -0.000 0.000 0.945 2 R CB -0.389 29.911 30.300 -0.000 0.000 0.845 2 R HN 0.729 8.999 8.270 -0.000 0.000 0.430 3 T N -1.409 113.145 114.554 -0.000 0.000 2.904 3 T HA 0.566 4.916 4.350 -0.000 0.000 0.290 3 T C 0.452 175.152 174.700 -0.000 0.000 1.018 3 T CA -0.556 61.544 62.100 -0.000 0.000 1.075 3 T CB 1.843 70.711 68.868 -0.000 0.000 0.986 3 T HN 0.337 8.577 8.240 -0.000 0.000 0.523 4 G N -0.175 108.625 108.800 -0.000 0.000 2.552 4 G HA2 0.632 4.592 3.960 -0.000 0.000 0.318 4 G HA3 0.632 4.592 3.960 -0.000 0.000 0.318 4 G C -0.143 174.757 174.900 -0.000 0.000 1.240 4 G CA -0.879 44.221 45.100 -0.000 0.000 1.002 4 G HN 1.125 9.415 8.290 -0.000 0.000 0.493 5 A N 0.174 122.994 122.820 -0.000 0.000 2.445 5 A HA 0.555 4.875 4.320 -0.000 0.000 0.242 5 A C -1.809 175.775 177.584 -0.000 0.000 1.075 5 A CA -0.634 51.403 52.037 -0.000 0.000 0.777 5 A CB -0.559 18.441 19.000 -0.000 0.000 1.013 5 A HN 0.475 8.625 8.150 -0.000 0.000 0.493 6 P HA 0.143 4.563 4.420 -0.000 0.000 0.265 6 P C -1.758 175.542 177.300 -0.000 0.000 1.187 6 P CA -0.735 62.365 63.100 -0.000 0.000 0.766 6 P CB -0.057 31.642 31.700 -0.000 0.000 0.820 7 P HA -0.130 4.290 4.420 -0.000 0.000 0.216 7 P C -0.114 177.186 177.300 -0.000 0.000 1.154 7 P CA 1.650 64.750 63.100 -0.000 0.000 0.865 7 P CB 0.050 31.750 31.700 -0.000 0.000 0.789 8 A N -1.125 121.695 122.820 -0.000 0.000 2.375 8 A HA 0.604 4.924 4.320 -0.000 0.000 0.295 8 A C -0.684 176.900 177.584 -0.000 0.000 1.066 8 A CA -0.577 51.460 52.037 -0.000 0.000 0.722 8 A CB 0.541 19.541 19.000 -0.000 0.000 1.206 8 A HN 0.060 8.210 8.150 -0.000 0.000 0.435 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502