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 1ws5_1_D DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 4 S N -0.915 114.784 115.700 -0.001 0.000 2.747 4 S HA 0.825 5.295 4.470 -0.000 0.000 0.300 4 S C 1.112 175.712 174.600 -0.000 0.000 1.121 4 S CA 0.000 58.200 58.200 -0.001 0.000 0.995 4 S CB 1.636 64.836 63.200 -0.001 0.000 1.113 4 S HN 2.099 nan 8.310 nan 0.000 0.547 5 G N -0.289 108.511 108.800 0.000 0.000 3.262 5 G HA2 0.317 4.277 3.960 -0.000 0.000 0.228 5 G HA3 0.317 4.277 3.960 -0.000 0.000 0.228 5 G C -0.005 174.895 174.900 0.001 0.000 1.197 5 G CA -0.308 44.792 45.100 0.000 0.000 0.819 5 G HN 0.637 nan 8.290 nan 0.000 0.531 6 I N 1.129 121.699 120.570 0.001 0.000 2.321 6 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 6 I C 0.579 176.696 176.117 0.001 0.000 0.998 6 I CA -0.579 60.721 61.300 0.001 0.000 1.227 6 I CB 1.799 39.799 38.000 0.001 0.000 1.368 6 I HN -0.019 nan 8.210 nan 0.000 0.466 7 S N 5.762 121.463 115.700 0.002 0.000 2.568 7 S HA 0.168 4.638 4.470 -0.000 0.000 0.282 7 S C -0.246 174.356 174.600 0.003 0.000 1.338 7 S CA -0.113 58.089 58.200 0.003 0.000 1.045 7 S CB 0.569 63.771 63.200 0.003 0.000 0.873 7 S HN 0.584 nan 8.310 nan 0.000 0.516 8 Q N 0.994 120.795 119.800 0.003 0.000 2.351 8 Q HA 0.622 4.962 4.340 -0.000 0.000 0.273 8 Q C -0.583 175.420 176.000 0.005 0.000 1.077 8 Q CA -0.871 54.934 55.803 0.003 0.000 0.843 8 Q CB 2.145 30.884 28.738 0.002 0.000 1.367 8 Q HN 0.850 nan 8.270 nan 0.000 0.449 9 T N -2.977 111.580 114.554 0.006 0.000 2.868 9 T HA 0.475 4.825 4.350 -0.000 0.000 0.306 9 T C -0.505 174.201 174.700 0.009 0.000 1.224 9 T CA -0.673 61.432 62.100 0.009 0.000 1.012 9 T CB 0.999 69.874 68.868 0.012 0.000 1.221 9 T HN 0.267 nan 8.240 nan 0.000 0.499 10 V N 2.314 122.235 119.914 0.013 0.000 2.740 10 V HA 0.357 4.477 4.120 -0.000 0.000 0.303 10 V C 0.115 176.220 176.094 0.019 0.000 1.054 10 V CA 0.056 62.364 62.300 0.014 0.000 1.106 10 V CB 0.276 32.110 31.823 0.019 0.000 0.957 10 V HN 0.736 nan 8.190 nan 0.000 0.486 11 I N 5.167 125.744 120.570 0.012 0.000 2.499 11 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 11 I C -0.527 175.592 176.117 0.002 0.000 1.048 11 I CA -0.773 60.537 61.300 0.015 0.000 1.062 11 I CB 2.086 40.088 38.000 0.002 0.000 1.238 11 I HN 0.473 nan 8.210 nan 0.000 0.426 12 V N 2.608 122.542 119.914 0.034 0.000 2.581 12 V HA 1.104 5.224 4.120 -0.000 0.000 0.303 12 V C 0.200 176.219 176.094 -0.125 0.000 1.041 12 V CA -0.120 62.175 62.300 -0.008 0.000 0.907 12 V CB 1.021 32.934 31.823 0.150 0.000 0.994 12 V HN 1.102 nan 8.190 nan 0.000 0.442 13 G N 3.270 111.748 108.800 -0.537 0.000 2.331 13 G HA2 0.223 4.183 3.960 -0.000 0.000 0.479 13 G HA3 0.223 4.183 3.960 -0.000 0.000 0.479 13 G C -2.950 171.646 174.900 -0.506 0.000 1.262 13 G CA -0.222 44.364 45.100 -0.856 0.000 1.029 13 G HN 1.088 nan 8.290 nan 0.000 0.487 14 P HA 0.606 nan 4.420 nan 0.000 0.281 14 P C -1.067 175.997 177.300 -0.393 0.000 1.264 14 P CA -0.486 62.448 63.100 -0.276 0.000 0.824 14 P CB 1.065 32.706 31.700 -0.097 0.000 1.092 15 W N -0.018 121.282 121.300 -0.000 0.000 2.529 15 W HA 0.486 5.146 4.660 -0.000 0.000 0.321 15 W C 0.499 177.018 176.519 -0.000 0.000 1.047 15 W CA 0.583 57.928 57.345 -0.000 0.000 1.216 15 W CB 1.922 31.382 29.460 -0.000 0.000 1.357 15 W HN 0.958 nan 8.180 nan 0.000 0.489 16 G N 0.919 109.831 108.800 0.188 0.000 2.295 16 G HA2 0.193 4.153 3.960 -0.000 0.000 0.195 16 G HA3 0.193 4.153 3.960 -0.000 0.000 0.195 16 G C -0.794 174.141 174.900 0.058 0.000 1.269 16 G CA -0.396 44.771 45.100 0.111 0.000 1.170 16 G HN 0.736 nan 8.290 nan 0.000 0.511 17 A N 0.075 122.918 122.820 0.039 0.000 2.448 17 A HA 0.624 4.944 4.320 -0.000 0.000 0.239 17 A C 0.666 178.252 177.584 0.003 0.000 1.080 17 A CA 1.739 53.788 52.037 0.020 0.000 0.779 17 A CB 0.622 19.631 19.000 0.016 0.000 1.026 17 A HN 1.417 nan 8.150 nan 0.000 0.499 18 K N 0.000 120.397 120.400 -0.005 0.000 2.780 18 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 18 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 18 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543