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 1kuj_1_F DATA FIRST_RESID 4 DATA SEQUENCE SGISQTVIVG PWGA 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 -0.000 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 5 G N -0.083 108.717 108.800 0.000 0.000 3.181 5 G HA2 0.374 4.341 3.960 0.011 0.000 0.219 5 G HA3 0.374 4.341 3.960 0.011 0.000 0.219 5 G C 0.034 174.935 174.900 0.001 0.000 1.182 5 G CA -0.111 44.989 45.100 0.001 0.000 0.791 5 G HN 0.665 nan 8.290 nan 0.000 0.537 6 I N 1.267 121.837 120.570 0.001 0.000 2.321 6 I HA 0.191 4.368 4.170 0.011 0.000 0.291 6 I C 0.583 176.701 176.117 0.001 0.000 0.998 6 I CA -0.535 60.766 61.300 0.001 0.000 1.227 6 I CB 1.761 39.761 38.000 0.001 0.000 1.368 6 I HN -0.027 nan 8.210 nan 0.000 0.466 7 S N 6.345 122.046 115.700 0.002 0.000 2.568 7 S HA 0.122 4.598 4.470 0.011 0.000 0.282 7 S C -0.230 174.372 174.600 0.003 0.000 1.338 7 S CA -0.291 57.910 58.200 0.003 0.000 1.045 7 S CB 0.451 63.653 63.200 0.003 0.000 0.873 7 S HN 0.647 nan 8.310 nan 0.000 0.516 8 Q N 2.019 121.821 119.800 0.003 0.000 2.416 8 Q HA 0.780 5.127 4.340 0.011 0.000 0.279 8 Q C -1.225 174.778 176.000 0.005 0.000 1.101 8 Q CA -1.053 54.752 55.803 0.003 0.000 0.830 8 Q CB 1.715 30.454 28.738 0.002 0.000 1.402 8 Q HN 0.537 nan 8.270 nan 0.000 0.445 9 T N 0.085 114.642 114.554 0.006 0.000 2.923 9 T HA 0.284 4.640 4.350 0.011 0.000 0.311 9 T C -0.617 174.089 174.700 0.010 0.000 1.183 9 T CA -0.675 61.431 62.100 0.009 0.000 1.020 9 T CB 1.799 70.674 68.868 0.012 0.000 1.165 9 T HN 0.456 nan 8.240 nan 0.000 0.482 10 V N 3.107 123.029 119.914 0.013 0.000 2.673 10 V HA 0.228 4.354 4.120 0.011 0.000 0.303 10 V C -0.078 176.028 176.094 0.020 0.000 1.046 10 V CA 0.461 62.770 62.300 0.015 0.000 1.126 10 V CB 0.047 31.882 31.823 0.020 0.000 0.934 10 V HN 0.620 nan 8.190 nan 0.000 0.487 11 I N 5.596 126.174 120.570 0.014 0.000 2.498 11 I HA 0.523 4.699 4.170 0.011 0.000 0.290 11 I C -0.490 175.630 176.117 0.005 0.000 1.032 11 I CA -0.790 60.520 61.300 0.017 0.000 1.073 11 I CB 2.102 40.103 38.000 0.002 0.000 1.251 11 I HN 0.461 nan 8.210 nan 0.000 0.426 12 V N 2.414 122.350 119.914 0.036 0.000 2.715 12 V HA 1.105 5.231 4.120 0.011 0.000 0.310 12 V C 0.129 176.138 176.094 -0.142 0.000 1.054 12 V CA -0.199 62.097 62.300 -0.007 0.000 0.928 12 V CB 1.040 32.964 31.823 0.168 0.000 1.007 12 V HN 1.108 nan 8.190 nan 0.000 0.437 13 G N 3.135 111.602 108.800 -0.555 0.000 2.331 13 G HA2 0.262 4.228 3.960 0.011 0.000 0.402 13 G HA3 0.262 4.228 3.960 0.011 0.000 0.402 13 G C -2.988 171.592 174.900 -0.534 0.000 1.275 13 G CA -0.188 44.368 45.100 -0.907 0.000 1.003 13 G HN 1.071 nan 8.290 nan 0.000 0.500 14 P HA 0.627 nan 4.420 nan 0.000 0.280 14 P C -1.004 175.992 177.300 -0.507 0.000 1.272 14 P CA -0.523 62.366 63.100 -0.351 0.000 0.819 14 P CB 1.092 32.719 31.700 -0.123 0.000 1.122 15 W N -0.459 120.841 121.300 -0.000 0.000 2.606 15 W HA 0.490 5.150 4.660 -0.000 0.000 0.332 15 W C 0.488 177.007 176.519 -0.000 0.000 1.052 15 W CA 0.559 57.904 57.345 -0.000 0.000 1.223 15 W CB 1.897 31.357 29.460 -0.000 0.000 1.383 15 W HN 0.959 nan 8.180 nan 0.000 0.524 16 G N 0.608 109.519 108.800 0.185 0.000 2.255 16 G HA2 0.219 4.186 3.960 0.011 0.000 0.216 16 G HA3 0.219 4.186 3.960 0.011 0.000 0.216 16 G C -0.598 174.335 174.900 0.055 0.000 1.307 16 G CA -0.331 44.834 45.100 0.108 0.000 1.162 16 G HN 0.736 nan 8.290 nan 0.000 0.494 17 A N 0.000 122.841 122.820 0.036 0.000 2.254 17 A HA 0.000 4.326 4.320 0.011 0.000 0.244 17 A CA 0.000 52.047 52.037 0.017 0.000 0.836 17 A CB 0.000 19.008 19.000 0.014 0.000 0.831 17 A HN 0.000 nan 8.150 nan 0.000 0.486