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 1ku8_1_H DATA FIRST_RESID 4 DATA SEQUENCE SGISQTVIVG PWGAK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 5 G N -0.041 108.759 108.800 -0.001 0.000 3.088 5 G HA2 0.403 4.349 3.960 -0.024 0.000 0.212 5 G HA3 0.403 4.349 3.960 -0.024 0.000 0.212 5 G C 0.040 174.940 174.900 0.000 0.000 1.173 5 G CA -0.121 44.979 45.100 -0.000 0.000 0.779 5 G HN 0.606 nan 8.290 nan 0.000 0.540 6 I N 1.289 121.859 120.570 -0.000 0.000 2.315 6 I HA 0.196 4.351 4.170 -0.024 0.000 0.291 6 I C 0.513 176.631 176.117 0.000 0.000 1.006 6 I CA -0.534 60.766 61.300 0.000 0.000 1.265 6 I CB 1.810 39.810 38.000 -0.000 0.000 1.387 6 I HN -0.042 nan 8.210 nan 0.000 0.475 7 S N 5.834 121.534 115.700 0.001 0.000 2.549 7 S HA 0.129 4.585 4.470 -0.024 0.000 0.283 7 S C -0.099 174.502 174.600 0.002 0.000 1.320 7 S CA -0.517 57.684 58.200 0.002 0.000 1.058 7 S CB 0.354 63.556 63.200 0.002 0.000 0.882 7 S HN 0.434 nan 8.310 nan 0.000 0.498 8 Q N 2.473 122.274 119.800 0.002 0.000 2.215 8 Q HA 0.599 4.925 4.340 -0.024 0.000 0.256 8 Q C -0.567 175.435 176.000 0.003 0.000 0.972 8 Q CA -0.449 55.355 55.803 0.001 0.000 0.889 8 Q CB 1.791 30.529 28.738 0.000 0.000 1.281 8 Q HN 0.737 nan 8.270 nan 0.000 0.456 9 T N -0.377 114.179 114.554 0.004 0.000 2.923 9 T HA 0.324 4.660 4.350 -0.024 0.000 0.311 9 T C -0.407 174.297 174.700 0.007 0.000 1.183 9 T CA -0.586 61.518 62.100 0.007 0.000 1.020 9 T CB 1.785 70.658 68.868 0.009 0.000 1.165 9 T HN 0.258 nan 8.240 nan 0.000 0.482 10 V N 3.357 123.277 119.914 0.010 0.000 2.673 10 V HA 0.278 4.384 4.120 -0.024 0.000 0.303 10 V C -0.060 176.043 176.094 0.015 0.000 1.046 10 V CA 0.324 62.630 62.300 0.011 0.000 1.126 10 V CB 0.167 32.000 31.823 0.017 0.000 0.934 10 V HN 0.644 nan 8.190 nan 0.000 0.487 11 I N 5.317 125.891 120.570 0.007 0.000 2.499 11 I HA 0.478 4.634 4.170 -0.024 0.000 0.288 11 I C -0.431 175.681 176.117 -0.008 0.000 1.048 11 I CA -0.782 60.523 61.300 0.008 0.000 1.062 11 I CB 2.083 40.079 38.000 -0.006 0.000 1.238 11 I HN 0.476 nan 8.210 nan 0.000 0.426 12 V N 2.628 122.555 119.914 0.022 0.000 2.630 12 V HA 1.101 5.207 4.120 -0.024 0.000 0.305 12 V C 0.275 176.250 176.094 -0.199 0.000 1.046 12 V CA -0.057 62.227 62.300 -0.026 0.000 0.934 12 V CB 1.021 32.936 31.823 0.152 0.000 1.003 12 V HN 1.117 nan 8.190 nan 0.000 0.451 13 G N 2.987 111.398 108.800 -0.648 0.000 2.362 13 G HA2 0.169 4.115 3.960 -0.024 0.000 0.517 13 G HA3 0.169 4.115 3.960 -0.024 0.000 0.517 13 G C -2.777 171.774 174.900 -0.582 0.000 1.256 13 G CA -0.262 44.205 45.100 -1.056 0.000 1.027 13 G HN 1.133 nan 8.290 nan 0.000 0.491 14 P HA 0.599 nan 4.420 nan 0.000 0.282 14 P C -1.024 175.999 177.300 -0.462 0.000 1.259 14 P CA -0.451 62.442 63.100 -0.345 0.000 0.826 14 P CB 0.996 32.617 31.700 -0.132 0.000 1.064 15 W N -0.020 121.280 121.300 -0.000 0.000 2.573 15 W HA 0.488 5.148 4.660 -0.000 0.000 0.326 15 W C 0.516 177.035 176.519 -0.000 0.000 1.049 15 W CA 0.553 57.898 57.345 -0.000 0.000 1.220 15 W CB 1.895 31.355 29.460 -0.000 0.000 1.373 15 W HN 0.962 nan 8.180 nan 0.000 0.507 16 G N 0.828 109.738 108.800 0.183 0.000 2.295 16 G HA2 0.207 4.153 3.960 -0.024 0.000 0.195 16 G HA3 0.207 4.153 3.960 -0.024 0.000 0.195 16 G C -0.976 173.958 174.900 0.057 0.000 1.269 16 G CA -0.362 44.803 45.100 0.108 0.000 1.170 16 G HN 0.729 nan 8.290 nan 0.000 0.511 17 A N 0.136 122.979 122.820 0.038 0.000 2.366 17 A HA 0.665 4.971 4.320 -0.024 0.000 0.249 17 A C 0.774 178.361 177.584 0.004 0.000 1.084 17 A CA 1.117 53.166 52.037 0.019 0.000 0.794 17 A CB 0.502 19.512 19.000 0.016 0.000 1.034 17 A HN 0.946 nan 8.150 nan 0.000 0.491 18 K N 0.000 120.398 120.400 -0.004 0.000 0.000 18 K HA 0.000 4.306 4.320 -0.024 0.000 0.000 18 K CA 0.000 56.277 56.287 -0.016 0.000 0.000 18 K CB 0.000 32.490 32.500 -0.016 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000