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 1jxu_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGDYAN 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 T HA 0.000 4.337 4.350 -0.021 0.000 0.228 1 T C 0.000 174.660 174.700 -0.066 0.000 1.109 1 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 1 T CB 0.000 68.847 68.868 -0.034 0.000 0.612 2 T N 5.535 120.028 114.554 -0.102 0.000 2.867 2 T HA 0.807 5.253 4.350 -0.198 -0.214 0.282 2 T C -0.185 174.395 174.700 -0.200 0.000 1.000 2 T CA -0.045 61.922 62.100 -0.221 0.000 1.042 2 T CB 2.098 70.721 68.868 -0.409 0.000 0.973 2 T HN 0.160 8.349 8.240 -0.084 0.000 0.465 3 c N 5.905 124.388 118.600 -0.196 0.000 2.498 3 c HA 0.448 4.974 4.570 -0.073 0.000 0.316 3 c C -1.166 172.907 174.090 -0.028 0.000 1.209 3 c CA -0.759 55.517 56.329 -0.088 0.000 1.518 3 c CB 1.953 44.434 42.510 -0.048 0.000 2.147 3 c HN 0.564 8.653 8.230 -0.234 0.000 0.483 4 c N 2.824 121.440 118.600 0.027 0.000 2.493 4 c HA 0.468 5.113 4.570 0.125 0.000 0.326 4 c C -1.344 172.793 174.090 0.078 0.000 1.200 4 c CA -1.729 54.644 56.329 0.072 0.000 1.739 4 c CB 2.412 44.898 42.510 -0.040 0.000 2.300 4 c HN 0.630 8.868 8.230 0.014 0.000 0.500 5 P HA -0.034 4.278 4.420 -0.421 -0.145 0.222 5 P C -0.764 176.444 177.300 -0.153 0.000 1.153 5 P CA 1.099 64.046 63.100 -0.255 0.000 0.798 5 P CB 0.613 32.109 31.700 -0.339 0.000 0.796 6 S N -5.420 110.235 115.700 -0.074 0.000 2.625 6 S HA 0.180 4.763 4.470 -0.058 -0.148 0.271 6 S C -0.424 174.161 174.600 -0.025 0.000 1.161 6 S CA -1.577 56.591 58.200 -0.054 0.000 0.820 6 S CB 2.922 66.090 63.200 -0.053 0.000 1.137 6 S HN -0.673 7.573 8.310 -0.048 0.035 0.470 7 I N 0.802 121.361 120.570 -0.019 0.000 2.163 7 I HA -0.198 3.972 4.170 -0.001 0.000 0.240 7 I C 1.456 177.577 176.117 0.007 0.000 1.081 7 I CA 2.568 63.866 61.300 -0.004 0.000 1.353 7 I CB -0.375 37.623 38.000 -0.003 0.000 1.054 7 I HN 0.646 8.842 8.210 -0.024 0.000 0.407 8 V N -0.644 119.270 119.914 -0.001 0.000 3.306 8 V HA -0.290 3.835 4.120 0.009 0.000 0.264 8 V C 0.332 176.435 176.094 0.016 0.000 1.149 8 V CA 1.672 63.976 62.300 0.008 0.000 1.143 8 V CB -0.191 31.630 31.823 -0.003 0.000 0.767 8 V HN -0.246 7.939 8.190 -0.009 0.000 0.476 9 A N 1.050 123.877 122.820 0.011 0.000 1.908 9 A HA -0.363 3.973 4.320 0.027 0.000 0.218 9 A C 1.619 179.257 177.584 0.090 0.000 1.181 9 A CA 3.461 55.518 52.037 0.034 0.000 0.627 9 A CB -0.714 18.298 19.000 0.020 0.000 0.818 9 A HN -0.450 7.697 8.150 -0.005 0.000 0.445 10 R N -1.330 119.207 120.500 0.060 0.000 2.073 10 R HA -0.279 4.114 4.340 0.088 0.000 0.234 10 R C 2.205 178.591 176.300 0.145 0.000 1.134 10 R CA 2.404 58.555 56.100 0.086 0.000 0.952 10 R CB -0.615 29.704 30.300 0.032 0.000 0.850 10 R HN -0.392 7.782 8.270 0.034 0.117 0.433 11 S N 0.332 116.087 115.700 0.092 0.000 2.368 11 S HA -0.257 4.265 4.470 0.086 0.000 0.225 11 S C 2.389 177.050 174.600 0.102 0.000 1.030 11 S CA 3.833 62.084 58.200 0.083 0.000 0.999 11 S CB -0.879 62.350 63.200 0.050 0.000 0.844 11 S HN 0.019 8.274 8.310 0.067 0.095 0.459 12 N N 2.095 120.854 118.700 0.099 0.000 2.120 12 N HA -0.269 4.520 4.740 0.082 0.000 0.188 12 N C 1.701 177.304 175.510 0.155 0.000 1.024 12 N CA 2.637 55.747 53.050 0.099 0.000 0.852 12 N CB -0.797 37.713 38.487 0.039 0.000 1.003 12 N HN -0.281 8.018 8.380 0.099 0.141 0.424 13 F N 2.721 122.702 119.950 0.052 0.000 2.095 13 F HA -0.427 4.155 4.527 0.092 0.000 0.298 13 F C 1.131 176.967 175.800 0.060 0.000 1.104 13 F CA 3.842 61.882 58.000 0.068 0.000 1.232 13 F CB 0.189 39.220 39.000 0.052 0.000 0.987 13 F HN -0.084 8.306 8.300 0.315 0.099 0.475 14 N N -1.688 117.147 118.700 0.226 0.000 2.166 14 N HA -0.299 4.515 4.740 0.124 0.000 0.186 14 N C 2.375 177.893 175.510 0.013 0.000 1.019 14 N CA 3.124 56.242 53.050 0.114 0.000 0.856 14 N CB -0.515 38.055 38.487 0.138 0.000 0.993 14 N HN -0.128 8.454 8.380 0.336 0.000 0.426 15 V N 0.428 120.358 119.914 0.027 0.000 2.307 15 V HA -0.347 3.778 4.120 0.008 0.000 0.245 15 V C 2.201 178.278 176.094 -0.028 0.000 1.045 15 V CA 4.340 66.647 62.300 0.012 0.000 1.024 15 V CB -0.092 31.754 31.823 0.038 0.000 0.651 15 V HN -0.529 7.680 8.190 0.059 0.017 0.449 16 c N 0.651 119.225 118.600 -0.044 0.000 2.403 16 c HA -0.411 4.121 4.570 -0.063 0.000 0.279 16 c C 1.510 175.490 174.090 -0.184 0.000 1.269 16 c CA 2.674 58.942 56.329 -0.102 0.000 1.774 16 c CB -2.036 40.420 42.510 -0.089 0.000 1.993 16 c HN -0.122 8.102 8.230 -0.010 0.000 0.496 17 R N -2.477 117.881 120.500 -0.238 0.000 2.236 17 R HA -0.132 4.070 4.340 -0.231 0.000 0.208 17 R C 2.898 179.136 176.300 -0.102 0.000 1.036 17 R CA 1.019 56.992 56.100 -0.212 0.000 1.001 17 R CB -1.041 29.115 30.300 -0.239 0.000 0.896 17 R HN -0.307 7.695 8.270 -0.250 0.117 0.464 18 L N 1.161 122.340 121.223 -0.073 0.000 2.042 18 L HA -0.191 4.130 4.340 -0.031 0.000 0.210 18 L C -0.555 176.290 176.870 -0.041 0.000 1.076 18 L CA 3.735 58.550 54.840 -0.041 0.000 0.749 18 L CB -2.601 39.443 42.059 -0.025 0.000 0.893 18 L HN -0.567 7.485 8.230 -0.074 0.133 0.432 19 P HA 0.011 4.409 4.420 -0.037 0.000 0.241 19 P C -0.159 177.113 177.300 -0.048 0.000 1.191 19 P CA 0.343 63.415 63.100 -0.047 0.000 0.771 19 P CB 0.384 32.053 31.700 -0.053 0.000 0.929 20 G N -1.074 107.692 108.800 -0.058 0.000 2.148 20 G HA2 -0.314 3.668 3.960 -0.049 0.000 0.203 20 G HA3 -0.314 3.622 3.960 -0.040 0.000 0.203 20 G C -0.329 174.533 174.900 -0.064 0.000 0.993 20 G CA -0.394 44.675 45.100 -0.052 0.000 0.661 20 G HN -0.221 7.838 8.290 -0.068 0.190 0.518 21 T N 4.678 119.178 114.554 -0.089 0.000 2.905 21 T HA -0.125 4.175 4.350 -0.083 0.000 0.299 21 T C -1.251 173.394 174.700 -0.092 0.000 1.024 21 T CA 1.020 63.061 62.100 -0.099 0.000 1.151 21 T CB -0.291 68.495 68.868 -0.137 0.000 0.987 21 T HN -0.395 7.788 8.240 -0.096 0.000 0.535 22 P HA -0.079 4.329 4.420 -0.020 0.000 0.264 22 P C 0.325 177.608 177.300 -0.028 0.000 1.179 22 P CA 0.637 63.719 63.100 -0.030 0.000 0.763 22 P CB 0.596 32.288 31.700 -0.014 0.000 0.806 23 E N 3.635 123.849 120.200 0.023 0.000 2.130 23 E HA -0.492 3.902 4.350 0.074 0.000 0.196 23 E C 2.071 178.769 176.600 0.164 0.000 0.998 23 E CA 3.811 60.290 56.400 0.132 0.000 0.806 23 E CB -0.252 29.590 29.700 0.236 0.000 0.738 23 E HN 0.651 9.033 8.360 0.037 0.000 0.459 24 A N -1.572 121.304 122.820 0.094 0.000 1.902 24 A HA -0.204 4.179 4.320 0.105 0.000 0.217 24 A C 1.998 179.634 177.584 0.086 0.000 1.181 24 A CA 2.853 54.942 52.037 0.087 0.000 0.623 24 A CB -0.774 18.256 19.000 0.050 0.000 0.818 24 A HN -0.250 7.945 8.150 0.075 0.000 0.443 25 L N -2.416 118.835 121.223 0.047 0.000 2.093 25 L HA -0.300 4.070 4.340 0.050 0.000 0.208 25 L C 2.442 179.359 176.870 0.078 0.000 1.085 25 L CA 2.509 57.372 54.840 0.038 0.000 0.755 25 L CB -0.230 41.817 42.059 -0.020 0.000 0.904 25 L HN -0.678 7.542 8.230 0.029 0.028 0.435 26 c N -1.994 116.626 118.600 0.035 0.000 2.422 26 c HA -0.257 4.366 4.570 0.088 0.000 0.279 26 c C 2.419 176.695 174.090 0.311 0.000 1.305 26 c CA 2.946 59.298 56.329 0.038 0.000 1.757 26 c CB -2.490 39.725 42.510 -0.491 0.000 1.962 26 c HN -0.315 7.911 8.230 -0.008 0.000 0.499 27 A N 0.660 123.695 122.820 0.359 0.000 1.851 27 A HA -0.298 4.250 4.320 0.380 0.000 0.216 27 A C 1.752 179.460 177.584 0.207 0.000 1.195 27 A CA 3.431 55.655 52.037 0.312 0.000 0.622 27 A CB -0.588 18.533 19.000 0.202 0.000 0.831 27 A HN 0.463 8.665 8.150 0.294 0.125 0.444 28 T N -1.338 113.316 114.554 0.167 0.000 2.915 28 T HA -0.304 4.115 4.350 0.115 0.000 0.269 28 T C 1.268 176.076 174.700 0.180 0.000 1.071 28 T CA 2.961 65.146 62.100 0.141 0.000 1.132 28 T CB -0.296 68.638 68.868 0.110 0.000 0.878 28 T HN -0.563 7.773 8.240 0.160 0.000 0.479 29 Y N 2.658 122.998 120.300 0.067 0.000 2.242 29 Y HA -0.191 4.383 4.550 0.040 0.000 0.291 29 Y C 1.082 177.026 175.900 0.073 0.000 1.137 29 Y CA 2.354 60.486 58.100 0.054 0.000 1.181 29 Y CB 0.615 39.092 38.460 0.028 0.000 0.989 29 Y HN -0.368 7.964 8.280 0.308 0.134 0.527 30 T N -6.145 108.440 114.554 0.052 0.000 2.990 30 T HA 0.072 4.332 4.350 -0.149 0.000 0.249 30 T C 1.541 176.262 174.700 0.035 0.000 1.039 30 T CA 0.379 62.478 62.100 -0.002 0.000 1.036 30 T CB 2.730 71.698 68.868 0.167 0.000 0.994 30 T HN -0.492 7.865 8.240 0.195 0.000 0.489 31 G N 2.559 111.412 108.800 0.087 0.000 2.175 31 G HA2 -0.349 3.680 3.960 0.115 0.000 0.244 31 G HA3 -0.349 3.663 3.960 0.087 0.000 0.244 31 G C 0.151 175.160 174.900 0.181 0.000 0.982 31 G CA 0.291 45.459 45.100 0.114 0.000 0.641 31 G HN -0.037 8.325 8.290 0.119 0.000 0.527 32 c N -0.156 118.528 118.600 0.141 0.000 2.705 32 c HA -0.097 4.638 4.570 0.124 -0.091 0.365 32 c C -0.591 173.502 174.090 0.004 0.000 1.353 32 c CA 1.778 58.143 56.329 0.060 0.000 2.339 32 c CB 0.363 42.790 42.510 -0.138 0.000 2.576 32 c HN -0.569 7.707 8.230 0.158 0.049 0.716 33 I N -5.180 115.309 120.570 -0.135 0.000 2.934 33 I HA 0.605 4.710 4.170 -0.108 0.000 0.306 33 I C -1.989 174.031 176.117 -0.162 0.000 1.110 33 I CA -2.163 59.025 61.300 -0.187 0.000 1.019 33 I CB 3.497 41.248 38.000 -0.415 0.000 1.227 33 I HN 0.741 8.858 8.210 -0.155 0.000 0.434 34 I N 1.802 122.309 120.570 -0.104 0.000 2.378 34 I HA 0.751 5.066 4.170 -0.080 -0.192 0.291 34 I C 0.021 176.088 176.117 -0.083 0.000 0.992 34 I CA -2.099 59.159 61.300 -0.069 0.000 1.154 34 I CB 0.694 38.689 38.000 -0.008 0.000 1.315 34 I HN 0.111 8.270 8.210 -0.084 0.000 0.448 35 I N 4.457 124.979 120.570 -0.081 0.000 2.797 35 I HA 0.572 4.700 4.170 -0.070 0.000 0.307 35 I C -1.365 174.727 176.117 -0.042 0.000 1.033 35 I CA -3.791 57.467 61.300 -0.070 0.000 1.071 35 I CB 1.258 39.208 38.000 -0.084 0.000 1.255 35 I HN 0.431 8.598 8.210 -0.072 0.000 0.445 36 P HA 0.012 4.422 4.420 -0.017 0.000 0.224 36 P C -0.233 177.056 177.300 -0.019 0.000 1.157 36 P CA 0.631 63.718 63.100 -0.021 0.000 0.799 36 P CB 0.291 31.981 31.700 -0.018 0.000 0.809 37 G N -0.368 108.418 108.800 -0.023 0.000 2.508 37 G HA2 -0.031 3.920 3.960 -0.015 0.000 0.278 37 G HA3 -0.031 3.918 3.960 -0.019 0.000 0.278 37 G C -1.095 173.793 174.900 -0.020 0.000 1.389 37 G CA -1.157 43.932 45.100 -0.019 0.000 1.050 37 G HN -0.574 7.699 8.290 -0.027 0.000 0.522 38 A N -3.203 119.608 122.820 -0.016 0.000 2.545 38 A HA 0.260 4.569 4.320 -0.018 0.000 0.263 38 A C -0.728 176.847 177.584 -0.015 0.000 1.202 38 A CA 0.152 52.179 52.037 -0.015 0.000 0.959 38 A CB 1.280 20.274 19.000 -0.009 0.000 1.124 38 A HN 0.108 8.249 8.150 -0.014 0.000 0.543 39 T N 1.644 116.189 114.554 -0.015 0.000 2.874 39 T HA 0.165 4.510 4.350 -0.008 0.000 0.321 39 T C -0.549 174.144 174.700 -0.010 0.000 1.075 39 T CA -0.767 61.327 62.100 -0.010 0.000 0.966 39 T CB -0.225 68.639 68.868 -0.006 0.000 1.001 39 T HN -0.439 7.790 8.240 -0.018 0.000 0.476 40 c N 7.554 126.150 118.600 -0.006 0.000 2.644 40 c HA 0.052 4.615 4.570 -0.010 0.000 0.417 40 c C -0.905 173.203 174.090 0.030 0.000 1.304 40 c CA -1.764 54.569 56.329 0.006 0.000 2.035 40 c CB -1.474 41.045 42.510 0.015 0.000 2.673 40 c HN 0.310 8.535 8.230 -0.009 0.000 0.602 41 P HA 0.103 4.550 4.420 0.044 0.000 0.276 41 P C 0.421 177.771 177.300 0.083 0.000 1.261 41 P CA -0.647 62.496 63.100 0.071 0.000 0.800 41 P CB 1.004 32.758 31.700 0.091 0.000 1.066 42 G N -1.020 107.810 108.800 0.051 0.000 2.470 42 G HA2 -0.282 3.689 3.960 0.018 0.000 0.220 42 G HA3 -0.282 3.687 3.960 0.014 0.000 0.220 42 G C 0.055 174.955 174.900 0.000 0.000 1.121 42 G CA 1.489 46.603 45.100 0.023 0.000 0.766 42 G HN 0.331 8.650 8.290 0.048 0.000 0.553 43 D N -3.636 116.771 120.400 0.012 0.000 2.339 43 D HA -0.117 4.440 4.640 -0.138 0.000 0.217 43 D C -1.047 175.055 176.300 -0.330 0.000 1.050 43 D CA -0.182 53.747 54.000 -0.118 0.000 0.856 43 D CB -0.814 39.921 40.800 -0.108 0.000 0.922 43 D HN -0.015 8.362 8.370 0.067 0.033 0.518 44 Y N -1.357 118.925 120.300 -0.030 0.000 2.470 44 Y HA 0.158 4.788 4.550 -0.042 -0.105 0.352 44 Y C -0.917 174.957 175.900 -0.044 0.000 0.967 44 Y CA -0.836 57.240 58.100 -0.041 0.000 1.121 44 Y CB -0.027 38.404 38.460 -0.048 0.000 1.149 44 Y HN -0.433 7.744 8.280 0.137 0.185 0.641 45 A N -0.347 122.489 122.820 0.026 0.000 2.218 45 A HA -0.002 4.334 4.320 0.027 0.000 0.209 45 A C -0.172 177.414 177.584 0.003 0.000 1.168 45 A CA 0.266 52.311 52.037 0.013 0.000 0.804 45 A CB 0.547 19.541 19.000 -0.011 0.000 0.834 45 A HN 0.035 8.166 8.150 -0.032 0.000 0.482 46 N N 0.000 118.699 118.700 -0.001 0.000 1.763 46 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 46 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 46 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 46 N HN 0.000 8.329 8.380 0.002 0.052 0.667