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 2hug_1_B DATA FIRST_RESID 1 DATA SEQUENCE APPGTARRKR KADS 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 P HA 0.347 4.767 4.420 -0.000 0.000 0.280 2 P C -2.561 174.739 177.300 -0.000 0.000 1.300 2 P CA -1.099 62.001 63.100 -0.000 0.000 0.785 2 P CB 0.074 31.774 31.700 -0.000 0.000 0.874 3 P HA -0.089 4.331 4.420 -0.000 0.000 0.274 3 P C -0.451 176.849 177.300 -0.000 0.000 1.291 3 P CA -0.243 62.857 63.100 -0.000 0.000 0.815 3 P CB -0.202 31.498 31.700 -0.000 0.000 0.897 4 G N 6.571 115.371 108.800 -0.000 0.000 1.676 4 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.199 4 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.199 4 G C -0.761 174.139 174.900 -0.000 0.000 1.990 4 G CA -0.099 45.001 45.100 -0.000 0.000 1.393 4 G HN 0.327 8.617 8.290 -0.000 0.000 0.449 5 T N 3.186 117.740 114.554 -0.000 0.000 2.847 5 T HA 0.236 4.586 4.350 -0.000 0.000 0.279 5 T C -1.041 173.659 174.700 -0.000 0.000 0.984 5 T CA -0.638 61.462 62.100 -0.000 0.000 0.988 5 T CB 0.986 69.854 68.868 -0.000 0.000 1.040 5 T HN -0.034 8.206 8.240 -0.000 0.000 0.528 6 A N 1.232 124.052 122.820 -0.000 0.000 2.486 6 A HA 0.276 4.596 4.320 -0.000 0.000 0.289 6 A C -2.026 175.558 177.584 -0.000 0.000 1.176 6 A CA -0.731 51.306 52.037 -0.000 0.000 0.757 6 A CB 2.411 21.411 19.000 -0.000 0.000 1.337 6 A HN -0.055 8.095 8.150 -0.000 0.000 0.423 7 R N -1.518 118.982 120.500 -0.000 0.000 2.480 7 R HA 0.360 4.700 4.340 -0.000 0.000 0.306 7 R C -0.058 176.242 176.300 -0.000 0.000 0.958 7 R CA -0.970 55.130 56.100 -0.000 0.000 0.861 7 R CB 1.753 32.053 30.300 -0.000 0.000 1.171 7 R HN 0.211 8.481 8.270 -0.000 0.000 0.445 8 R N 2.518 123.018 120.500 -0.000 0.000 2.136 8 R HA -0.286 4.054 4.340 -0.000 0.000 0.242 8 R C -0.160 176.140 176.300 -0.000 0.000 1.131 8 R CA 2.069 58.169 56.100 -0.000 0.000 0.937 8 R CB 0.207 30.507 30.300 -0.000 0.000 0.863 8 R HN 0.548 8.818 8.270 -0.000 0.000 0.435 9 K N -6.702 113.698 120.400 -0.000 0.000 2.128 9 K HA 0.238 4.558 4.320 -0.000 0.000 0.254 9 K C -1.030 175.570 176.600 -0.000 0.000 0.872 9 K CA -0.911 55.376 56.287 -0.000 0.000 0.733 9 K CB 1.354 33.854 32.500 -0.000 0.000 1.521 9 K HN -0.819 7.431 8.250 -0.000 0.000 0.406 10 R N -0.599 119.901 120.500 -0.000 0.000 2.170 10 R HA -0.273 4.067 4.340 -0.000 0.000 0.242 10 R C -0.428 175.872 176.300 -0.000 0.000 1.145 10 R CA 1.597 57.697 56.100 -0.000 0.000 0.984 10 R CB -0.319 29.981 30.300 -0.000 0.000 0.869 10 R HN 0.178 8.448 8.270 -0.000 0.000 0.455 11 K N -1.357 119.043 120.400 -0.000 0.000 6.357 11 K HA -0.219 4.101 4.320 -0.000 0.000 0.664 11 K C -1.739 174.861 176.600 -0.000 0.000 1.803 11 K CA -0.100 56.187 56.287 -0.000 0.000 1.595 11 K CB -0.662 31.838 32.500 -0.000 0.000 1.816 11 K HN -0.105 8.104 8.250 -0.000 0.041 0.323 12 A N 4.389 127.209 122.820 -0.000 0.000 2.347 12 A HA -0.008 4.312 4.320 -0.000 0.000 0.287 12 A C -0.149 177.435 177.584 -0.000 0.000 1.199 12 A CA 0.084 52.121 52.037 -0.000 0.000 0.851 12 A CB -0.191 18.809 19.000 -0.000 0.000 1.118 12 A HN 0.332 8.482 8.150 -0.000 0.000 0.525 13 D N 3.284 123.684 120.400 -0.000 0.000 2.963 13 D HA 0.106 4.746 4.640 -0.000 0.000 0.361 13 D C -0.862 175.438 176.300 -0.000 0.000 1.317 13 D CA -0.199 53.801 54.000 -0.000 0.000 0.832 13 D CB -0.203 40.597 40.800 -0.000 0.000 1.135 13 D HN 0.347 8.717 8.370 -0.000 0.000 0.476 14 S N 0.000 115.700 115.700 -0.000 0.000 2.498 14 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 14 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 14 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 14 S HN 0.000 8.310 8.310 -0.000 0.000 0.517