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 1k5r_1_B DATA FIRST_RESID 45 DATA SEQUENCE GTPPPPYTVG 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 45 G HA2 0.000 nan 3.960 nan 0.000 0.244 45 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 45 G C 0.000 174.902 174.900 0.004 0.000 0.946 45 G CA 0.000 45.102 45.100 0.003 0.000 0.502 46 T N 2.973 117.529 114.554 0.004 0.000 3.154 46 T HA 0.123 4.477 4.350 0.006 0.000 0.381 46 T C -2.066 172.638 174.700 0.007 0.000 1.368 46 T CA -1.182 60.921 62.100 0.005 0.000 1.155 46 T CB 0.368 69.239 68.868 0.005 0.000 1.120 46 T HN -0.141 8.101 8.240 0.004 0.000 0.570 47 P HA 0.205 4.629 4.420 0.008 0.000 0.275 47 P C -2.022 175.285 177.300 0.012 0.000 1.228 47 P CA -1.416 61.689 63.100 0.009 0.000 0.786 47 P CB -0.213 31.492 31.700 0.009 0.000 0.927 48 P HA 0.192 4.623 4.420 0.018 0.000 0.275 48 P C -1.608 175.707 177.300 0.026 0.000 1.266 48 P CA -1.326 61.785 63.100 0.019 0.000 0.793 48 P CB -0.677 31.034 31.700 0.019 0.000 1.074 49 P HA 0.174 4.615 4.420 0.035 0.000 0.274 49 P C -1.557 175.781 177.300 0.063 0.000 1.256 49 P CA -1.314 61.813 63.100 0.045 0.000 0.795 49 P CB -0.825 30.904 31.700 0.049 0.000 1.038 50 P HA -0.151 4.307 4.420 0.063 0.000 0.312 50 P C -1.128 176.282 177.300 0.184 0.000 1.307 50 P CA -0.323 62.833 63.100 0.094 0.000 0.738 50 P CB 0.693 32.444 31.700 0.085 0.000 1.422 51 Y N -2.233 118.067 120.300 -0.000 0.000 2.970 51 Y HA -0.290 4.260 4.550 -0.000 0.000 0.164 51 Y C -1.569 174.331 175.900 -0.000 0.000 1.661 51 Y CA 0.305 58.405 58.100 -0.000 0.000 0.895 51 Y CB -0.984 37.476 38.460 -0.000 0.000 1.437 51 Y HN -0.073 8.298 8.280 0.152 0.000 0.371 52 T N 1.664 116.093 114.554 -0.208 0.000 2.880 52 T HA 0.156 4.440 4.350 -0.110 0.000 0.279 52 T C -0.613 173.912 174.700 -0.291 0.000 0.990 52 T CA -0.884 61.108 62.100 -0.180 0.000 0.938 52 T CB 1.006 69.822 68.868 -0.087 0.000 1.206 52 T HN -0.484 7.664 8.240 -0.154 0.000 0.573 53 V N 0.409 120.218 119.914 -0.176 0.000 2.694 53 V HA -0.188 3.821 4.120 -0.185 0.000 0.306 53 V C 0.482 176.481 176.094 -0.159 0.000 1.054 53 V CA 0.843 63.047 62.300 -0.160 0.000 1.161 53 V CB 0.677 32.448 31.823 -0.086 0.000 0.916 53 V HN -0.050 8.072 8.190 -0.114 0.000 0.490 54 G N 0.000 108.704 108.800 -0.161 0.000 5.446 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.897 3.960 -0.106 0.000 0.244 54 G CA 0.000 45.029 45.100 -0.119 0.000 0.502 54 G HN 0.000 8.190 8.290 -0.166 0.000 0.925