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 2joc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMGPLPPGW EKRTDSNGRV YFVNHNTRIX QWEDPRS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 A N -0.652 122.165 122.820 -0.005 0.000 6.226 2 A HA -0.327 3.992 4.320 -0.002 0.000 0.254 2 A C -0.376 177.203 177.584 -0.008 0.000 2.160 2 A CA 0.941 52.975 52.037 -0.005 0.000 0.705 2 A CB -0.785 18.211 19.000 -0.006 0.000 1.036 2 A HN -0.035 8.117 8.150 0.002 0.000 0.366 3 M N -0.556 119.040 119.600 -0.008 0.000 2.818 3 M HA -0.042 4.430 4.480 -0.013 0.000 0.226 3 M C -0.555 175.741 176.300 -0.006 0.000 1.050 3 M CA 0.559 55.853 55.300 -0.009 0.000 1.059 3 M CB -2.203 30.392 32.600 -0.008 0.000 1.634 3 M HN -0.028 8.259 8.290 -0.006 0.000 0.545 4 G N 0.431 109.229 108.800 -0.004 0.000 3.211 4 G HA2 0.416 4.384 3.960 0.014 0.000 0.262 4 G HA3 0.416 4.376 3.960 0.000 0.000 0.262 4 G C -3.167 171.743 174.900 0.017 0.000 1.352 4 G CA -1.903 43.201 45.100 0.006 0.000 1.004 4 G HN -0.708 7.392 8.290 -0.008 0.186 0.559 5 P HA -0.198 4.354 4.420 0.220 0.000 0.274 5 P C -0.460 176.775 177.300 -0.107 0.000 1.209 5 P CA 0.799 63.896 63.100 -0.004 0.000 0.790 5 P CB 0.416 32.048 31.700 -0.113 0.000 0.834 6 L N -6.929 114.103 121.223 -0.319 0.000 3.943 6 L HA -0.371 3.886 4.340 -0.139 0.000 0.529 6 L C -1.193 175.662 176.870 -0.026 0.000 1.173 6 L CA 0.463 55.203 54.840 -0.166 0.000 0.737 6 L CB -2.028 39.948 42.059 -0.140 0.000 1.321 6 L HN 0.549 8.305 8.230 -0.790 0.000 0.794 7 P HA 0.210 4.615 4.420 -0.026 0.000 0.212 7 P C -0.220 177.084 177.300 0.006 0.000 1.179 7 P CA 1.471 64.532 63.100 -0.066 0.000 0.898 7 P CB -0.579 31.038 31.700 -0.138 0.000 0.775 8 P HA 0.042 4.582 4.420 0.201 0.000 0.220 8 P C -1.120 176.562 177.300 0.637 0.000 1.778 8 P CA -1.255 62.033 63.100 0.313 0.000 0.912 8 P CB -2.223 29.762 31.700 0.476 0.000 1.861 9 G N 0.082 109.102 108.800 0.368 0.000 2.363 9 G HA2 -0.363 3.695 3.960 0.162 0.000 0.286 9 G HA3 -0.363 3.706 3.960 0.181 0.000 0.286 9 G C -1.197 173.885 174.900 0.302 0.000 0.975 9 G CA 0.496 45.750 45.100 0.257 0.000 1.309 9 G HN -0.357 7.995 8.290 0.227 0.074 0.491 10 W N -0.692 120.567 121.300 -0.069 0.000 2.706 10 W HA 0.011 4.609 4.660 -0.102 0.000 0.346 10 W C -0.961 175.400 176.519 -0.263 0.000 1.071 10 W CA -1.891 55.368 57.345 -0.143 0.000 1.206 10 W CB 2.209 31.591 29.460 -0.130 0.000 1.413 10 W HN -0.868 7.527 8.180 0.358 0.000 0.542 11 E N 3.814 123.912 120.200 -0.171 0.000 1.986 11 E HA 0.141 4.359 4.350 -0.221 0.000 0.264 11 E C -1.254 175.075 176.600 -0.451 0.000 1.023 11 E CA -1.820 54.418 56.400 -0.269 0.000 0.834 11 E CB -0.140 29.390 29.700 -0.283 0.000 1.111 11 E HN 0.051 8.256 8.360 -0.257 0.000 0.417 12 K N 4.365 124.420 120.400 -0.575 0.000 2.267 12 K HA 0.637 4.312 4.320 -1.263 -0.113 0.246 12 K C -0.946 175.237 176.600 -0.695 0.000 0.954 12 K CA -1.626 54.107 56.287 -0.923 0.000 0.824 12 K CB 3.020 34.784 32.500 -1.226 0.000 1.167 12 K HN -0.350 7.644 8.250 -0.426 0.000 0.431 13 R N 0.698 120.720 120.500 -0.796 0.000 2.668 13 R HA 0.366 4.542 4.340 -0.275 0.000 0.272 13 R C -1.693 174.493 176.300 -0.189 0.000 1.019 13 R CA -0.582 55.289 56.100 -0.381 0.000 0.894 13 R CB 3.295 33.448 30.300 -0.246 0.000 1.228 13 R HN 0.228 7.786 8.270 -1.188 0.000 0.460 14 T N 5.930 120.450 114.554 -0.055 0.000 3.053 14 T HA 0.561 5.201 4.350 0.108 -0.225 0.363 14 T C -0.940 173.806 174.700 0.076 0.000 1.239 14 T CA -0.682 61.446 62.100 0.048 0.000 1.071 14 T CB 0.264 69.156 68.868 0.040 0.000 1.089 14 T HN 0.221 8.420 8.240 -0.068 0.000 0.527 15 D N 4.637 125.115 120.400 0.131 0.000 2.264 15 D HA 0.126 4.814 4.640 0.081 0.000 0.249 15 D C 1.443 177.814 176.300 0.117 0.000 1.070 15 D CA -1.258 52.813 54.000 0.117 0.000 0.912 15 D CB 2.300 43.184 40.800 0.140 0.000 1.193 15 D HN -0.086 8.397 8.370 0.189 0.000 0.427 16 S N 4.947 120.697 115.700 0.083 0.000 2.461 16 S HA -0.442 4.056 4.470 0.067 0.013 0.246 16 S C 1.576 176.224 174.600 0.080 0.000 1.007 16 S CA 2.281 60.523 58.200 0.070 0.000 0.976 16 S CB -0.201 63.029 63.200 0.050 0.000 0.763 16 S HN 0.325 8.677 8.310 0.069 0.000 0.508 17 N N 1.883 120.645 118.700 0.103 0.000 2.396 17 N HA -0.329 4.454 4.740 0.071 0.000 0.191 17 N C 0.157 175.727 175.510 0.100 0.000 1.015 17 N CA 1.076 54.188 53.050 0.103 0.000 0.893 17 N CB -0.295 38.286 38.487 0.157 0.000 0.956 17 N HN -0.012 8.821 8.380 0.113 -0.385 0.445 18 G N -3.024 105.846 108.800 0.116 0.000 2.372 18 G HA2 -0.440 3.599 3.960 0.108 0.000 0.297 18 G HA3 -0.440 3.610 3.960 0.077 -0.044 0.297 18 G C -0.865 174.112 174.900 0.129 0.000 1.005 18 G CA 0.785 45.948 45.100 0.106 0.000 1.173 18 G HN 0.258 8.500 8.290 0.123 0.122 0.511 19 R N 0.129 120.757 120.500 0.212 0.000 2.771 19 R HA 0.394 4.853 4.340 0.199 0.000 0.274 19 R C -2.129 174.414 176.300 0.405 0.000 0.987 19 R CA -2.244 54.028 56.100 0.286 0.000 0.908 19 R CB 3.785 34.260 30.300 0.290 0.000 1.213 19 R HN -0.472 7.944 8.270 0.244 0.000 0.468 20 V N 4.899 125.058 119.914 0.407 0.000 2.364 20 V HA 0.080 4.356 4.120 0.260 0.000 0.272 20 V C -1.266 175.201 176.094 0.622 0.000 1.036 20 V CA -0.852 61.684 62.300 0.393 0.000 0.880 20 V CB -0.710 31.307 31.823 0.324 0.000 0.991 20 V HN 0.333 8.731 8.190 0.348 0.000 0.460 21 Y N 5.874 126.329 120.300 0.258 0.000 2.509 21 Y HA 0.480 5.174 4.550 0.240 0.000 0.341 21 Y C -2.673 173.261 175.900 0.056 0.000 1.038 21 Y CA -3.299 54.719 58.100 -0.136 0.000 1.089 21 Y CB 3.603 41.112 38.460 -1.585 0.000 1.241 21 Y HN -0.240 8.088 8.280 0.081 0.000 0.468 22 F N 1.108 121.096 119.950 0.062 0.000 2.507 22 F HA 0.174 4.647 4.527 -0.089 0.000 0.328 22 F C -2.136 173.826 175.800 0.270 0.000 1.136 22 F CA -1.816 56.274 58.000 0.151 0.000 0.930 22 F CB 3.638 42.875 39.000 0.395 0.000 1.166 22 F HN 0.061 8.557 8.300 0.488 0.096 0.436 23 V N 4.717 124.753 119.914 0.203 0.000 2.275 23 V HA 0.275 4.449 4.120 0.090 0.000 0.272 23 V C -2.316 173.591 176.094 -0.312 0.000 1.028 23 V CA -1.853 60.480 62.300 0.055 0.000 0.810 23 V CB 1.154 33.042 31.823 0.108 0.000 1.043 23 V HN 0.158 8.303 8.190 -0.075 0.000 0.453 24 N N 8.589 127.023 118.700 -0.443 0.000 2.425 24 N HA 0.204 4.366 4.740 -0.963 0.000 0.268 24 N C -1.903 173.385 175.510 -0.370 0.000 0.991 24 N CA -1.252 51.299 53.050 -0.831 0.000 0.931 24 N CB 1.843 39.386 38.487 -1.574 0.000 1.130 24 N HN -0.416 7.829 8.380 -0.225 0.000 0.493 25 H N 2.233 121.115 119.070 -0.314 0.000 2.539 25 H HA 0.409 4.874 4.556 -0.152 0.000 0.247 25 H C -1.205 174.030 175.328 -0.155 0.000 1.363 25 H CA -2.437 53.502 56.048 -0.182 0.000 1.371 25 H CB -0.270 29.415 29.762 -0.128 0.000 1.438 25 H HN 0.400 8.582 8.280 -0.163 0.000 0.523 26 N N 4.262 122.955 118.700 -0.011 0.000 2.358 26 N HA -0.124 4.581 4.740 -0.058 0.000 0.209 26 N C 0.682 176.173 175.510 -0.032 0.000 1.033 26 N CA 1.039 54.066 53.050 -0.039 0.000 1.021 26 N CB -0.466 38.001 38.487 -0.033 0.000 1.244 26 N HN 0.153 8.508 8.380 -0.041 0.000 0.523 27 T N 0.609 115.153 114.554 -0.016 0.000 3.065 27 T HA -0.034 4.306 4.350 -0.016 0.000 0.234 27 T C -0.475 174.224 174.700 -0.001 0.000 1.017 27 T CA 1.006 63.101 62.100 -0.009 0.000 1.292 27 T CB 0.706 69.573 68.868 -0.000 0.000 1.005 27 T HN -0.104 8.128 8.240 -0.014 0.000 0.423 28 R N 0.433 120.936 120.500 0.005 0.000 2.985 28 R HA 0.233 4.581 4.340 0.013 0.000 0.259 28 R C -1.556 174.753 176.300 0.016 0.000 1.815 28 R CA -0.474 55.633 56.100 0.012 0.000 1.278 28 R CB -0.339 29.969 30.300 0.014 0.000 1.403 28 R HN -0.135 8.138 8.270 0.006 0.000 0.534 32 W N 1.511 122.938 121.300 0.212 0.000 1.978 32 W HA 0.203 5.190 4.660 0.531 -0.009 0.373 32 W C -0.637 175.884 176.519 0.005 0.000 0.813 32 W CA -1.632 55.879 57.345 0.276 0.000 1.571 32 W CB -0.639 28.966 29.460 0.242 0.000 1.746 32 W HN 0.220 8.963 8.180 0.938 0.000 0.302 33 E N 0.920 120.966 120.200 -0.256 0.000 2.390 33 E HA 0.099 4.150 4.350 -0.498 0.000 0.280 33 E C -1.994 173.324 176.600 -2.137 0.000 0.992 33 E CA -1.523 54.414 56.400 -0.772 0.000 0.790 33 E CB 3.184 32.670 29.700 -0.356 0.000 1.248 33 E HN -0.738 7.440 8.360 -0.226 0.046 0.447 34 D N 2.661 122.188 120.400 -1.455 0.000 2.425 34 D HA 0.088 3.941 4.640 -1.311 0.000 0.247 34 D C -0.894 174.923 176.300 -0.806 0.000 1.147 34 D CA -1.534 51.830 54.000 -1.060 0.000 0.879 34 D CB 1.017 41.629 40.800 -0.314 0.000 1.179 34 D HN 0.106 8.007 8.370 -0.782 0.000 0.456 35 P HA 0.266 4.542 4.420 -0.457 -0.129 0.262 35 P C -0.070 177.031 177.300 -0.332 0.000 1.304 35 P CA -0.302 62.417 63.100 -0.634 0.000 0.859 35 P CB 0.569 31.606 31.700 -1.105 0.000 1.310 36 R N -2.510 117.815 120.500 -0.291 0.000 3.327 36 R HA -0.531 3.730 4.340 -0.143 -0.007 0.593 36 R C -0.744 175.498 176.300 -0.096 0.000 0.391 36 R CA 2.782 58.787 56.100 -0.158 0.000 0.533 36 R CB -2.352 27.876 30.300 -0.121 0.000 0.598 36 R HN 0.390 8.812 8.270 -0.348 -0.360 0.278 37 S N 0.000 115.662 115.700 -0.064 0.000 2.498 37 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 37 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 37 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 37 S HN 0.000 8.266 8.310 -0.074 0.000 0.517