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 1cu4_1_P DATA FIRST_RESID 104 DATA SEQUENCE APKTNMKHMA 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 104 A HA 0.000 nan 4.320 nan 0.000 0.244 104 A C 0.000 177.627 177.584 0.072 0.000 1.274 104 A CA 0.000 52.107 52.037 0.117 0.000 0.836 104 A CB 0.000 19.003 19.000 0.005 0.000 0.831 105 P HA 0.435 nan 4.420 nan 0.000 0.268 105 P C -0.538 176.899 177.300 0.228 0.000 1.204 105 P CA 0.204 63.450 63.100 0.243 0.000 0.768 105 P CB 0.825 32.611 31.700 0.145 0.000 0.842 106 K N -0.101 120.456 120.400 0.262 0.000 2.402 106 K HA 0.219 4.538 4.320 -0.001 0.000 0.204 106 K C 0.470 177.006 176.600 -0.107 0.000 1.056 106 K CA -0.060 56.236 56.287 0.016 0.000 1.069 106 K CB 0.898 33.392 32.500 -0.009 0.000 0.888 106 K HN 0.599 nan 8.250 nan 0.000 0.546 107 T N -1.324 113.131 114.554 -0.165 0.000 2.802 107 T HA 0.221 4.570 4.350 -0.001 0.000 0.311 107 T C -0.929 173.744 174.700 -0.045 0.000 1.405 107 T CA -0.713 61.293 62.100 -0.156 0.000 1.016 107 T CB 1.095 69.798 68.868 -0.275 0.000 1.352 107 T HN -0.115 nan 8.240 nan 0.000 0.498 108 N N 1.182 119.868 118.700 -0.024 0.000 2.236 108 N HA 0.191 4.930 4.740 -0.001 0.000 0.196 108 N C 0.231 175.751 175.510 0.017 0.000 1.114 108 N CA 0.144 53.204 53.050 0.017 0.000 0.859 108 N CB 0.222 38.715 38.487 0.010 0.000 0.982 108 N HN 0.492 nan 8.380 nan 0.000 0.493 109 M N 0.238 119.830 119.600 -0.014 0.000 2.705 109 M HA 0.257 4.737 4.480 -0.001 0.000 0.272 109 M C 0.619 176.934 176.300 0.024 0.000 1.172 109 M CA -0.596 54.701 55.300 -0.004 0.000 0.901 109 M CB 0.519 33.102 32.600 -0.027 0.000 1.516 109 M HN -0.263 nan 8.290 nan 0.000 0.530 110 K N 0.774 121.195 120.400 0.034 0.000 2.416 110 K HA 0.050 4.370 4.320 -0.001 0.000 0.283 110 K C -0.648 176.000 176.600 0.080 0.000 1.037 110 K CA 0.135 56.469 56.287 0.079 0.000 0.995 110 K CB 0.264 32.794 32.500 0.049 0.000 0.938 110 K HN 0.382 nan 8.250 nan 0.000 0.475 111 H N 2.553 121.623 119.070 -0.000 0.000 2.822 111 H HA -0.003 4.553 4.556 -0.000 0.000 0.373 111 H C 0.340 175.668 175.328 -0.000 0.000 1.223 111 H CA 0.512 56.560 56.048 -0.000 0.000 1.436 111 H CB 0.494 30.256 29.762 -0.000 0.000 1.439 111 H HN 0.484 nan 8.280 nan 0.000 0.618 112 M N 1.497 121.165 119.600 0.113 0.000 2.239 112 M HA 0.188 4.667 4.480 -0.001 0.000 0.348 112 M C 0.503 176.842 176.300 0.064 0.000 1.239 112 M CA -0.109 55.227 55.300 0.060 0.000 1.114 112 M CB 0.617 33.237 32.600 0.034 0.000 1.641 112 M HN 0.701 nan 8.290 nan 0.000 0.453 113 A N 0.000 122.844 122.820 0.040 0.000 2.254 113 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 113 A CA 0.000 52.055 52.037 0.030 0.000 0.836 113 A CB 0.000 19.013 19.000 0.022 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486