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 1be3_1_K DATA FIRST_RESID 15 DATA SEQUENCE RNWVPTAQLW GAVGAVGLVS AT 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.300 176.300 0.000 0.000 0.893 15 R CA 0.000 56.188 56.100 0.147 0.000 0.921 15 R CB 0.000 30.364 30.300 0.107 0.000 0.687 16 N N 0.374 118.925 118.700 -0.248 0.000 2.512 16 N HA -0.029 4.711 4.740 -0.000 0.000 0.183 16 N C 0.988 176.212 175.510 -0.476 0.000 1.073 16 N CA 0.952 53.752 53.050 -0.417 0.000 0.911 16 N CB -0.128 38.007 38.487 -0.587 0.000 0.964 16 N HN 0.307 nan 8.380 nan 0.000 0.447 17 W N 0.260 121.589 121.300 0.048 0.000 2.338 17 W HA -0.126 4.534 4.660 -0.000 0.000 0.304 17 W C 2.199 178.757 176.519 0.065 0.000 1.212 17 W CA 0.197 57.582 57.345 0.066 0.000 1.264 17 W CB -0.787 28.705 29.460 0.052 0.000 1.142 17 W HN -0.181 nan 8.180 nan 0.000 0.512 18 V N 1.306 121.338 119.914 0.197 0.000 2.220 18 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 18 V C -0.217 175.917 176.094 0.067 0.000 1.049 18 V CA 2.278 64.651 62.300 0.122 0.000 1.003 18 V CB -2.198 29.675 31.823 0.083 0.000 0.634 18 V HN -0.044 nan 8.190 nan 0.000 0.444 19 P HA -0.213 nan 4.420 nan 0.000 0.214 19 P C 1.914 179.185 177.300 -0.049 0.000 1.172 19 P CA 2.333 65.409 63.100 -0.041 0.000 0.925 19 P CB -0.320 31.329 31.700 -0.084 0.000 0.793 20 T N -1.261 113.266 114.554 -0.045 0.000 2.788 20 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 20 T C 1.769 176.594 174.700 0.207 0.000 1.044 20 T CA 1.591 63.695 62.100 0.007 0.000 1.139 20 T CB -0.851 68.046 68.868 0.047 0.000 0.867 20 T HN 0.064 nan 8.240 nan 0.000 0.454 21 A N 0.569 123.561 122.820 0.287 0.000 2.015 21 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 21 A C 2.222 179.917 177.584 0.185 0.000 1.163 21 A CA 1.186 53.411 52.037 0.313 0.000 0.646 21 A CB -0.400 18.754 19.000 0.257 0.000 0.806 21 A HN 0.526 nan 8.150 nan 0.000 0.448 22 Q N -0.431 119.421 119.800 0.086 0.000 2.083 22 Q HA -0.028 4.312 4.340 -0.000 0.000 0.198 22 Q C 2.019 178.005 176.000 -0.023 0.000 0.969 22 Q CA 1.212 57.034 55.803 0.031 0.000 0.838 22 Q CB -0.219 28.524 28.738 0.010 0.000 0.900 22 Q HN 0.723 nan 8.270 nan 0.000 0.436 23 L N -1.513 119.634 121.223 -0.128 0.000 2.109 23 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 23 L C 1.995 178.709 176.870 -0.261 0.000 1.086 23 L CA 1.038 55.718 54.840 -0.267 0.000 0.760 23 L CB -0.793 41.010 42.059 -0.427 0.000 0.910 23 L HN 0.351 nan 8.230 nan 0.000 0.437 24 W N 1.058 122.377 121.300 0.031 0.000 2.363 24 W HA -0.088 4.572 4.660 -0.000 0.000 0.296 24 W C 2.598 179.135 176.519 0.030 0.000 1.212 24 W CA 0.691 58.059 57.345 0.037 0.000 1.260 24 W CB -0.574 28.920 29.460 0.057 0.000 1.131 24 W HN 0.147 nan 8.180 nan 0.000 0.530 25 G N 0.172 109.103 108.800 0.219 0.000 2.408 25 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 25 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 25 G C 1.619 176.572 174.900 0.087 0.000 1.150 25 G CA 1.169 46.350 45.100 0.135 0.000 0.776 25 G HN 0.303 nan 8.290 nan 0.000 0.542 26 A N 0.282 123.130 122.820 0.046 0.000 1.858 26 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 26 A C 2.608 180.211 177.584 0.032 0.000 1.190 26 A CA 1.842 53.888 52.037 0.014 0.000 0.617 26 A CB -0.866 18.114 19.000 -0.033 0.000 0.827 26 A HN 0.237 nan 8.150 nan 0.000 0.443 27 V N -0.020 119.922 119.914 0.047 0.000 2.252 27 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 27 V C 2.845 179.002 176.094 0.105 0.000 1.056 27 V CA 2.279 64.629 62.300 0.083 0.000 1.022 27 V CB -1.463 30.457 31.823 0.162 0.000 0.641 27 V HN 0.649 nan 8.190 nan 0.000 0.445 28 G N -0.804 108.078 108.800 0.136 0.000 2.476 28 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 28 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 28 G C 1.767 176.706 174.900 0.065 0.000 1.164 28 G CA 1.342 46.501 45.100 0.099 0.000 0.768 28 G HN 0.656 nan 8.290 nan 0.000 0.560 29 A N 0.193 123.047 122.820 0.056 0.000 1.841 29 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 29 A C 2.624 180.227 177.584 0.030 0.000 1.199 29 A CA 2.318 54.378 52.037 0.038 0.000 0.621 29 A CB -0.984 18.034 19.000 0.031 0.000 0.835 29 A HN 0.365 nan 8.150 nan 0.000 0.445 30 V N 0.142 120.072 119.914 0.027 0.000 2.392 30 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 30 V C 2.741 178.849 176.094 0.024 0.000 1.059 30 V CA 1.938 64.250 62.300 0.020 0.000 1.051 30 V CB -1.648 30.183 31.823 0.015 0.000 0.658 30 V HN 0.672 nan 8.190 nan 0.000 0.455 31 G N -0.034 108.787 108.800 0.035 0.000 2.484 31 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 31 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 31 G C 1.485 176.402 174.900 0.029 0.000 1.219 31 G CA 1.250 46.372 45.100 0.036 0.000 0.791 31 G HN 0.403 nan 8.290 nan 0.000 0.550 32 L N 0.632 121.873 121.223 0.030 0.000 1.934 32 L HA -0.165 4.175 4.340 -0.000 0.000 0.227 32 L C 2.958 179.839 176.870 0.019 0.000 1.084 32 L CA 2.148 57.002 54.840 0.023 0.000 0.790 32 L CB -0.958 41.115 42.059 0.023 0.000 0.896 32 L HN 0.129 nan 8.230 nan 0.000 0.437 33 V N -0.454 119.471 119.914 0.018 0.000 2.255 33 V HA -0.474 3.645 4.120 -0.000 0.000 0.258 33 V C 2.724 178.825 176.094 0.013 0.000 1.069 33 V CA 2.627 64.935 62.300 0.014 0.000 1.082 33 V CB -1.420 30.411 31.823 0.013 0.000 0.707 33 V HN 0.836 nan 8.190 nan 0.000 0.466 34 S N -0.521 115.187 115.700 0.014 0.000 2.343 34 S HA -0.135 4.335 4.470 -0.000 0.000 0.212 34 S C 2.120 176.727 174.600 0.013 0.000 1.033 34 S CA 2.089 60.296 58.200 0.012 0.000 1.004 34 S CB -0.627 62.581 63.200 0.013 0.000 0.977 34 S HN 0.815 nan 8.310 nan 0.000 0.427 35 A N 1.636 124.465 122.820 0.015 0.000 1.882 35 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 35 A C 1.781 179.373 177.584 0.013 0.000 1.253 35 A CA 2.311 54.357 52.037 0.015 0.000 0.664 35 A CB -2.312 16.699 19.000 0.018 0.000 0.838 35 A HN 0.748 nan 8.150 nan 0.000 0.460 36 T N 0.000 114.562 114.554 0.013 0.000 3.816 36 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 36 T CA 0.000 62.106 62.100 0.011 0.000 1.349 36 T CB 0.000 68.875 68.868 0.011 0.000 0.612 36 T HN 0.000 nan 8.240 nan 0.000 0.658