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 3jqo_1_g DATA FIRST_RESID 18 DATA SEQUENCE GHKPPPEPDW SNTVPVNKTI PVDTQ 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 18 G C 0.000 174.860 174.900 -0.067 0.000 0.946 18 G CA 0.000 45.002 45.100 -0.163 0.000 0.502 19 H N 1.852 120.923 119.070 0.002 0.000 3.094 19 H HA 0.181 4.737 4.556 0.000 0.000 0.320 19 H C 0.720 176.050 175.328 0.003 0.000 1.000 19 H CA 0.621 56.671 56.048 0.002 0.000 1.413 19 H CB 0.881 30.645 29.762 0.003 0.000 1.405 19 H HN 0.555 nan 8.280 nan 0.000 0.586 20 K N 4.746 125.224 120.400 0.130 0.000 2.185 20 K HA 0.428 4.748 4.320 0.000 0.000 0.269 20 K C -2.407 174.224 176.600 0.052 0.000 0.987 20 K CA -1.724 54.605 56.287 0.070 0.000 0.865 20 K CB 0.946 33.474 32.500 0.046 0.000 1.090 20 K HN 0.289 nan 8.250 nan 0.000 0.450 21 P HA 0.262 nan 4.420 nan 0.000 0.274 21 P C -2.403 174.907 177.300 0.016 0.000 1.256 21 P CA -1.076 62.041 63.100 0.028 0.000 0.795 21 P CB -0.381 31.337 31.700 0.030 0.000 1.038 22 P HA 0.264 nan 4.420 nan 0.000 0.272 22 P C -2.400 174.901 177.300 0.001 0.000 1.240 22 P CA -0.973 62.127 63.100 0.000 0.000 0.791 22 P CB -1.209 30.488 31.700 -0.004 0.000 0.978 23 P HA 0.208 nan 4.420 nan 0.000 0.272 23 P C -0.169 177.123 177.300 -0.013 0.000 1.230 23 P CA 0.195 63.289 63.100 -0.010 0.000 0.788 23 P CB 0.449 32.136 31.700 -0.022 0.000 0.949 24 E N 1.567 121.763 120.200 -0.008 0.000 2.202 24 E HA 0.377 4.728 4.350 0.000 0.000 0.272 24 E C -1.953 174.613 176.600 -0.057 0.000 0.951 24 E CA -1.742 54.657 56.400 -0.002 0.000 0.813 24 E CB 0.263 29.989 29.700 0.044 0.000 1.151 24 E HN 0.399 nan 8.360 nan 0.000 0.398 25 P HA 0.159 nan 4.420 nan 0.000 0.274 25 P C -0.584 176.541 177.300 -0.293 0.000 1.231 25 P CA -0.302 62.605 63.100 -0.321 0.000 0.790 25 P CB 0.688 31.990 31.700 -0.663 0.000 0.951 26 D N 1.087 121.335 120.400 -0.253 0.000 2.359 26 D HA 0.112 4.753 4.640 0.000 0.000 0.230 26 D C -0.199 176.015 176.300 -0.143 0.000 1.118 26 D CA -0.413 53.519 54.000 -0.112 0.000 0.844 26 D CB 0.256 41.026 40.800 -0.050 0.000 1.059 26 D HN 0.282 nan 8.370 nan 0.000 0.493 27 W N 2.527 123.828 121.300 0.001 0.000 3.290 27 W HA 0.077 4.737 4.660 0.000 0.000 0.287 27 W C 2.200 178.719 176.519 0.001 0.000 1.288 27 W CA -0.347 56.999 57.345 0.001 0.000 1.725 27 W CB -0.033 29.428 29.460 0.001 0.000 1.103 27 W HN 0.330 nan 8.180 nan 0.000 0.670 28 S N 0.799 116.609 115.700 0.184 0.000 2.393 28 S HA -0.276 4.194 4.470 0.000 0.000 0.234 28 S C 0.911 175.570 174.600 0.099 0.000 1.064 28 S CA 1.719 59.987 58.200 0.115 0.000 1.088 28 S CB -0.512 62.728 63.200 0.067 0.000 0.939 28 S HN 0.304 nan 8.310 nan 0.000 0.448 29 N N 1.179 119.928 118.700 0.082 0.000 2.476 29 N HA 0.301 5.041 4.740 0.000 0.000 0.257 29 N C -1.502 174.065 175.510 0.096 0.000 0.970 29 N CA 0.021 53.112 53.050 0.070 0.000 0.938 29 N CB 1.144 39.651 38.487 0.035 0.000 1.144 29 N HN -0.058 nan 8.380 nan 0.000 0.500 30 T N 1.976 116.609 114.554 0.132 0.000 2.885 30 T HA 0.652 5.002 4.350 0.000 0.000 0.285 30 T C -0.940 173.828 174.700 0.113 0.000 1.019 30 T CA -0.478 61.731 62.100 0.182 0.000 1.010 30 T CB 1.490 70.530 68.868 0.287 0.000 1.022 30 T HN 0.228 nan 8.240 nan 0.000 0.466 31 V N 3.509 123.483 119.914 0.101 0.000 3.048 31 V HA 0.459 4.579 4.120 0.000 0.000 0.303 31 V C -2.333 173.797 176.094 0.060 0.000 1.214 31 V CA -1.791 60.545 62.300 0.061 0.000 0.984 31 V CB 2.408 34.253 31.823 0.038 0.000 1.054 31 V HN 0.761 nan 8.190 nan 0.000 0.430 32 P HA 0.247 nan 4.420 nan 0.000 0.268 32 P C 0.664 177.984 177.300 0.033 0.000 1.205 32 P CA -0.084 63.040 63.100 0.040 0.000 0.771 32 P CB 0.939 32.656 31.700 0.029 0.000 0.858 33 V N 1.260 121.194 119.914 0.034 0.000 2.323 33 V HA -0.096 4.024 4.120 0.000 0.000 0.244 33 V C 0.784 176.889 176.094 0.017 0.000 1.041 33 V CA 1.411 63.725 62.300 0.024 0.000 1.025 33 V CB -0.655 31.185 31.823 0.028 0.000 0.656 33 V HN 0.584 nan 8.190 nan 0.000 0.451 34 N N 1.707 120.418 118.700 0.018 0.000 2.482 34 N HA 0.111 4.852 4.740 0.000 0.000 0.242 34 N C 0.755 176.272 175.510 0.011 0.000 1.100 34 N CA -0.143 52.915 53.050 0.013 0.000 0.946 34 N CB 1.237 39.732 38.487 0.013 0.000 1.227 34 N HN 0.280 nan 8.380 nan 0.000 0.508 35 K N 0.032 120.438 120.400 0.009 0.000 2.283 35 K HA -0.020 4.301 4.320 0.000 0.000 0.202 35 K C 1.157 177.761 176.600 0.007 0.000 1.048 35 K CA 0.798 57.089 56.287 0.008 0.000 0.948 35 K CB -0.112 32.391 32.500 0.006 0.000 0.742 35 K HN 0.596 nan 8.250 nan 0.000 0.458 36 T N -2.234 112.324 114.554 0.006 0.000 2.865 36 T HA 0.527 4.878 4.350 0.000 0.000 0.294 36 T C -0.374 174.329 174.700 0.006 0.000 1.119 36 T CA -0.968 61.135 62.100 0.005 0.000 1.007 36 T CB 1.409 70.279 68.868 0.004 0.000 1.225 36 T HN -0.230 nan 8.240 nan 0.000 0.515 37 I N 3.622 124.195 120.570 0.005 0.000 2.396 37 I HA 0.369 4.539 4.170 0.000 0.000 0.289 37 I C -1.394 174.726 176.117 0.005 0.000 1.056 37 I CA -2.356 58.947 61.300 0.005 0.000 1.365 37 I CB 0.197 38.200 38.000 0.005 0.000 1.407 37 I HN 0.586 nan 8.210 nan 0.000 0.509 38 P HA 0.310 nan 4.420 nan 0.000 0.272 38 P C -0.971 176.332 177.300 0.004 0.000 1.240 38 P CA -0.249 62.853 63.100 0.004 0.000 0.791 38 P CB 0.873 32.576 31.700 0.005 0.000 0.978 39 V N -2.586 117.330 119.914 0.003 0.000 2.656 39 V HA 0.461 4.581 4.120 0.000 0.000 0.307 39 V C -0.619 175.476 176.094 0.003 0.000 1.051 39 V CA -1.017 61.285 62.300 0.003 0.000 0.893 39 V CB 1.701 33.525 31.823 0.002 0.000 0.999 39 V HN 0.466 nan 8.190 nan 0.000 0.426 40 D N 3.500 123.902 120.400 0.003 0.000 2.339 40 D HA 0.274 4.915 4.640 0.000 0.000 0.241 40 D C 1.135 177.436 176.300 0.002 0.000 1.183 40 D CA 0.304 54.306 54.000 0.002 0.000 0.859 40 D CB 1.554 42.355 40.800 0.003 0.000 1.067 40 D HN 0.962 nan 8.370 nan 0.000 0.484 41 T N 1.191 115.746 114.554 0.002 0.000 3.535 41 T HA 0.240 4.590 4.350 0.000 0.000 0.238 41 T C 0.182 174.883 174.700 0.001 0.000 0.909 41 T CA -0.342 61.759 62.100 0.001 0.000 0.928 41 T CB -0.156 68.713 68.868 0.001 0.000 1.134 41 T HN 0.263 nan 8.240 nan 0.000 0.627 42 Q N 0.000 119.801 119.800 0.001 0.000 0.000 42 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 42 Q CA 0.000 55.804 55.803 0.001 0.000 0.000 42 Q CB 0.000 28.739 28.738 0.001 0.000 0.000 42 Q HN 0.000 nan 8.270 nan 0.000 0.000