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 1jmq_1_A DATA FIRST_RESID 5 DATA SEQUENCE FEIPDDVPLP AGWEMAKTSS GQRYFKNHID QTTTWQDPRK AMLSQM 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 5 F HA 0.000 4.553 4.527 0.043 0.000 0.279 5 F C 0.000 175.814 175.800 0.023 0.000 0.967 5 F CA 0.000 58.019 58.000 0.031 0.000 1.383 5 F CB 0.000 39.020 39.000 0.034 0.000 1.145 6 E N 3.826 123.929 120.200 -0.163 0.000 2.423 6 E HA 0.065 4.395 4.350 -0.034 0.000 0.198 6 E C -1.289 175.185 176.600 -0.210 0.000 1.038 6 E CA -0.486 55.843 56.400 -0.119 0.000 1.011 6 E CB 0.444 30.088 29.700 -0.092 0.000 1.118 6 E HN 0.150 8.380 8.360 -0.216 0.000 0.451 7 I N 1.941 122.273 120.570 -0.397 0.000 2.417 7 I HA 0.224 4.253 4.170 -0.236 0.000 0.283 7 I C -1.622 174.433 176.117 -0.103 0.000 1.121 7 I CA -3.658 57.449 61.300 -0.322 0.000 1.211 7 I CB -1.337 36.356 38.000 -0.510 0.000 1.492 7 I HN -0.321 7.400 8.210 -0.663 0.091 0.522 8 P HA 0.193 4.688 4.420 0.125 0.000 0.293 8 P C -0.428 176.908 177.300 0.059 0.000 1.298 8 P CA -0.753 62.383 63.100 0.059 0.000 0.757 8 P CB 1.489 33.209 31.700 0.034 0.000 1.262 9 D N -2.452 117.986 120.400 0.064 0.000 2.358 9 D HA -0.013 4.669 4.640 0.070 0.000 0.224 9 D C -0.005 176.315 176.300 0.033 0.000 1.123 9 D CA 0.158 54.193 54.000 0.058 0.000 0.833 9 D CB -0.282 40.555 40.800 0.062 0.000 0.946 9 D HN 0.113 8.521 8.370 0.065 0.000 0.505 10 D N -1.023 119.388 120.400 0.017 0.000 2.228 10 D HA -0.187 4.458 4.640 0.009 0.000 0.203 10 D C -0.821 175.481 176.300 0.003 0.000 0.988 10 D CA 1.793 55.796 54.000 0.005 0.000 0.864 10 D CB 0.434 41.229 40.800 -0.009 0.000 0.928 10 D HN -0.098 8.192 8.370 0.015 0.089 0.469 11 V N -3.642 116.275 119.914 0.004 0.000 2.932 11 V HA 0.299 4.426 4.120 0.012 0.000 0.307 11 V C -2.122 173.989 176.094 0.029 0.000 1.147 11 V CA -3.916 58.388 62.300 0.007 0.000 0.951 11 V CB 2.681 34.493 31.823 -0.018 0.000 1.031 11 V HN -0.704 7.453 8.190 0.005 0.037 0.426 12 P HA -0.004 4.465 4.420 0.082 0.000 0.196 12 P C -1.619 175.742 177.300 0.101 0.000 1.130 12 P CA 0.806 63.950 63.100 0.073 0.000 0.860 12 P CB 0.948 32.686 31.700 0.063 0.000 0.705 13 L N -3.834 117.453 121.223 0.106 0.000 2.466 13 L HA 0.292 4.709 4.340 0.128 0.000 0.258 13 L C -2.332 174.624 176.870 0.143 0.000 0.973 13 L CA -3.232 51.699 54.840 0.152 0.000 0.826 13 L CB 2.407 44.602 42.059 0.226 0.000 1.372 13 L HN -0.529 7.754 8.230 0.089 0.000 0.409 14 P HA 0.142 4.632 4.420 0.117 0.000 0.279 14 P C -1.608 175.872 177.300 0.299 0.000 1.282 14 P CA -0.976 62.234 63.100 0.183 0.000 0.788 14 P CB 0.683 32.452 31.700 0.114 0.000 1.139 15 A N -0.346 122.624 122.820 0.250 0.000 2.540 15 A HA -0.140 4.259 4.320 0.131 0.000 0.239 15 A C 0.759 178.449 177.584 0.177 0.000 1.061 15 A CA 1.380 53.526 52.037 0.182 0.000 0.758 15 A CB -0.078 18.998 19.000 0.126 0.000 0.991 15 A HN -0.045 8.228 8.150 0.204 0.000 0.502 16 G N 2.058 110.906 108.800 0.080 0.000 2.356 16 G HA2 -0.304 3.736 3.960 0.132 0.000 0.296 16 G HA3 -0.304 3.641 3.960 -0.155 -0.077 0.296 16 G C -0.353 174.403 174.900 -0.240 0.000 1.022 16 G CA 0.934 46.016 45.100 -0.029 0.000 0.961 16 G HN 0.363 8.700 8.290 0.078 0.000 0.510 17 W N -1.740 119.684 121.300 0.207 0.000 1.851 17 W HA 0.349 5.267 4.660 0.115 -0.190 0.303 17 W C -1.216 175.430 176.519 0.212 0.000 0.969 17 W CA -1.827 55.615 57.345 0.161 0.000 1.537 17 W CB 1.523 31.042 29.460 0.098 0.000 1.682 17 W HN -0.519 7.861 8.180 0.338 0.003 0.367 18 E N 2.472 122.933 120.200 0.435 0.000 3.601 18 E HA 0.308 4.818 4.350 0.266 0.000 0.273 18 E C -1.233 175.476 176.600 0.183 0.000 1.368 18 E CA -0.637 55.946 56.400 0.305 0.000 1.286 18 E CB 2.409 32.333 29.700 0.373 0.000 1.383 18 E HN -0.006 8.574 8.360 0.367 0.000 0.746 19 M N -5.345 114.215 119.600 -0.066 0.000 2.449 19 M HA 0.516 4.961 4.480 -0.530 -0.284 0.291 19 M C -1.954 174.021 176.300 -0.542 0.000 1.148 19 M CA -0.718 54.302 55.300 -0.467 0.000 0.925 19 M CB 4.010 36.125 32.600 -0.809 0.000 1.767 19 M HN -0.059 8.213 8.290 -0.031 0.000 0.503 20 A N -0.080 122.168 122.820 -0.953 0.000 2.593 20 A HA 0.576 4.672 4.320 -0.373 0.000 0.290 20 A C -3.027 174.176 177.584 -0.634 0.000 1.126 20 A CA -0.803 50.828 52.037 -0.678 0.000 0.695 20 A CB 3.886 22.580 19.000 -0.511 0.000 1.290 20 A HN 0.794 8.038 8.150 -1.509 0.000 0.414 21 K N -2.912 117.396 120.400 -0.154 0.000 2.098 21 K HA 0.371 4.761 4.320 0.117 0.000 0.258 21 K C -0.850 175.932 176.600 0.302 0.000 0.973 21 K CA -0.642 55.697 56.287 0.086 0.000 0.898 21 K CB 0.964 33.492 32.500 0.046 0.000 1.057 21 K HN 0.188 8.374 8.250 -0.106 0.000 0.447 22 T N -1.873 112.898 114.554 0.362 0.000 3.057 22 T HA 0.012 4.541 4.350 0.298 0.000 0.312 22 T C 1.053 175.851 174.700 0.163 0.000 1.227 22 T CA -1.202 61.072 62.100 0.290 0.000 0.929 22 T CB 0.578 69.635 68.868 0.315 0.000 1.986 22 T HN -0.025 8.513 8.240 0.352 -0.087 0.579 23 S N -1.115 114.657 115.700 0.121 0.000 2.423 23 S HA -0.188 4.323 4.470 0.067 0.000 0.238 23 S C 0.365 175.005 174.600 0.066 0.000 1.028 23 S CA 2.471 60.717 58.200 0.077 0.000 1.000 23 S CB 0.175 63.411 63.200 0.060 0.000 0.797 23 S HN 0.223 8.608 8.310 0.125 0.000 0.487 24 S N -1.050 114.696 115.700 0.077 0.000 3.386 24 S HA 0.263 4.756 4.470 0.040 0.000 0.181 24 S C -0.689 173.949 174.600 0.062 0.000 0.763 24 S CA 0.806 59.038 58.200 0.053 0.000 0.847 24 S CB 2.539 65.761 63.200 0.037 0.000 0.980 24 S HN -0.671 7.660 8.310 0.103 0.041 0.676 25 G N -1.227 107.620 108.800 0.078 0.000 5.364 25 G HA2 0.208 4.216 3.960 0.080 0.000 0.220 25 G HA3 0.208 4.196 3.960 0.045 0.000 0.220 25 G C -1.499 173.480 174.900 0.133 0.000 0.838 25 G CA 0.539 45.687 45.100 0.080 0.000 0.727 25 G HN 0.175 8.513 8.290 0.081 0.000 0.303 26 Q N 1.341 121.262 119.800 0.202 0.000 2.736 26 Q HA -0.353 4.102 4.340 0.191 0.000 0.234 26 Q C -0.432 175.853 176.000 0.474 0.000 1.354 26 Q CA -0.467 55.520 55.803 0.307 0.000 0.891 26 Q CB -0.871 28.067 28.738 0.333 0.000 1.665 26 Q HN -0.484 7.904 8.270 0.196 0.000 0.563 27 R N 3.553 124.218 120.500 0.275 0.000 2.936 27 R HA -0.386 4.037 4.340 -0.104 -0.146 0.361 27 R C -0.229 176.129 176.300 0.097 0.000 0.873 27 R CA 0.832 56.968 56.100 0.060 0.000 1.041 27 R CB -0.844 29.498 30.300 0.069 0.000 0.924 27 R HN 0.086 8.469 8.270 0.234 0.027 0.401 28 Y N 2.118 122.415 120.300 -0.006 0.000 2.331 28 Y HA 0.448 5.209 4.550 0.220 -0.078 0.338 28 Y C -1.836 173.939 175.900 -0.208 0.000 0.992 28 Y CA -3.167 54.912 58.100 -0.034 0.000 1.121 28 Y CB 0.861 39.133 38.460 -0.314 0.000 1.184 28 Y HN 0.178 8.275 8.280 -0.305 0.000 0.469 29 F N 4.320 124.341 119.950 0.118 0.000 2.444 29 F HA 0.212 4.886 4.527 0.030 -0.129 0.360 29 F C 0.278 176.232 175.800 0.256 0.000 1.106 29 F CA -0.256 57.826 58.000 0.135 0.000 1.170 29 F CB 0.044 39.134 39.000 0.149 0.000 1.113 29 F HN 0.533 9.228 8.300 0.659 0.000 0.521 30 K N 3.954 124.476 120.400 0.203 0.000 2.270 30 K HA -0.117 4.337 4.320 0.071 -0.091 0.276 30 K C -1.163 175.324 176.600 -0.189 0.000 1.023 30 K CA 0.297 56.599 56.287 0.024 0.000 0.955 30 K CB 0.811 33.264 32.500 -0.078 0.000 0.975 30 K HN 0.288 8.540 8.250 0.043 0.024 0.471 31 N N 1.801 120.169 118.700 -0.554 0.000 2.443 31 N HA 0.352 4.496 4.740 -1.365 -0.223 0.269 31 N C 0.265 175.249 175.510 -0.877 0.000 0.985 31 N CA -1.608 50.778 53.050 -1.106 0.000 0.921 31 N CB 1.755 39.425 38.487 -1.362 0.000 1.195 31 N HN 0.329 8.347 8.380 -0.418 0.112 0.492 32 H N 6.332 125.133 119.070 -0.448 0.000 2.520 32 H HA 0.138 4.572 4.556 -0.204 0.000 0.279 32 H C 1.096 176.265 175.328 -0.265 0.000 0.990 32 H CA 2.073 57.964 56.048 -0.261 0.000 1.288 32 H CB 0.964 30.626 29.762 -0.168 0.000 1.446 32 H HN 0.327 8.149 8.280 -0.493 0.162 0.538 33 I N -4.534 115.881 120.570 -0.257 0.000 2.454 33 I HA -0.244 3.866 4.170 -0.101 0.000 0.254 33 I C 0.926 176.929 176.117 -0.190 0.000 1.156 33 I CA 2.951 64.137 61.300 -0.191 0.000 1.433 33 I CB 0.111 37.987 38.000 -0.207 0.000 1.082 33 I HN -0.697 7.267 8.210 -0.411 0.000 0.432 34 D N -2.014 118.208 120.400 -0.296 0.000 2.520 34 D HA 0.054 4.617 4.640 -0.128 0.000 0.223 34 D C -1.015 175.163 176.300 -0.203 0.000 1.186 34 D CA -0.416 53.462 54.000 -0.204 0.000 0.821 34 D CB 1.134 41.817 40.800 -0.194 0.000 1.072 34 D HN -0.430 7.632 8.370 -0.467 0.029 0.518 35 Q N -1.825 117.817 119.800 -0.262 0.000 2.420 35 Q HA -0.387 3.869 4.340 -0.257 -0.071 0.359 35 Q C -1.791 174.085 176.000 -0.207 0.000 1.403 35 Q CA 1.341 57.013 55.803 -0.218 0.000 0.982 35 Q CB -1.265 27.400 28.738 -0.121 0.000 1.137 35 Q HN -0.435 7.444 8.270 -0.323 0.197 0.317 36 T N 0.337 114.734 114.554 -0.263 0.000 3.343 36 T HA 0.136 4.398 4.350 -0.147 0.000 0.383 36 T C -1.992 172.620 174.700 -0.145 0.000 1.615 36 T CA -0.913 61.082 62.100 -0.174 0.000 1.153 36 T CB 2.341 71.136 68.868 -0.123 0.000 1.434 36 T HN -0.159 7.759 8.240 -0.373 0.098 0.476 37 T N 0.888 115.366 114.554 -0.125 0.000 2.799 37 T HA 0.329 4.877 4.350 0.101 -0.137 0.286 37 T C -0.465 174.148 174.700 -0.145 0.000 0.973 37 T CA -1.305 60.762 62.100 -0.056 0.000 1.035 37 T CB 0.914 69.646 68.868 -0.227 0.000 0.932 37 T HN 0.115 8.257 8.240 -0.163 0.000 0.469 38 T N 3.815 118.386 114.554 0.028 0.000 2.907 38 T HA 0.392 4.562 4.350 -0.300 0.000 0.292 38 T C -0.553 174.151 174.700 0.007 0.000 1.043 38 T CA -2.252 59.806 62.100 -0.069 0.000 1.003 38 T CB 2.826 71.803 68.868 0.182 0.000 1.084 38 T HN 0.335 8.612 8.240 0.251 0.113 0.483 39 W N 2.365 123.808 121.300 0.238 0.000 2.443 39 W HA -0.047 4.798 4.660 0.309 0.000 0.296 39 W C 0.599 177.269 176.519 0.250 0.000 1.202 39 W CA 0.922 58.416 57.345 0.249 0.000 1.312 39 W CB 0.355 29.904 29.460 0.149 0.000 1.120 39 W HN 0.394 8.530 8.180 -0.073 0.000 0.536 40 Q N -3.191 116.808 119.800 0.333 0.000 2.793 40 Q HA -0.170 4.215 4.340 0.075 0.000 0.220 40 Q C -1.460 174.461 176.000 -0.132 0.000 1.123 40 Q CA 0.379 56.231 55.803 0.081 0.000 1.073 40 Q CB 0.829 29.564 28.738 -0.004 0.000 1.315 40 Q HN -0.417 8.042 8.270 0.316 0.000 0.619 41 D N -3.079 117.039 120.400 -0.469 0.000 2.256 41 D HA 0.230 3.756 4.640 -1.857 0.000 0.246 41 D C -0.999 174.788 176.300 -0.855 0.000 1.042 41 D CA -2.036 51.306 54.000 -1.095 0.000 0.841 41 D CB 1.304 41.488 40.800 -1.026 0.000 1.223 41 D HN -0.005 8.157 8.370 -0.347 0.000 0.470 42 P HA 0.116 3.882 4.420 -1.090 0.000 0.253 42 P C -1.262 175.628 177.300 -0.682 0.000 1.260 42 P CA 0.499 62.915 63.100 -1.139 0.000 0.800 42 P CB 0.360 30.830 31.700 -2.051 0.000 1.162 43 R N -4.870 115.307 120.500 -0.539 0.000 2.569 43 R HA 0.263 4.439 4.340 -0.273 0.000 0.422 43 R C -0.431 175.702 176.300 -0.278 0.000 0.980 43 R CA -0.319 55.586 56.100 -0.326 0.000 1.164 43 R CB 0.659 30.814 30.300 -0.241 0.000 1.520 43 R HN -0.168 7.621 8.270 -0.650 0.091 0.567 44 K N -0.495 119.713 120.400 -0.321 0.000 2.765 44 K HA 0.008 4.216 4.320 -0.187 0.000 0.168 44 K C -1.417 175.045 176.600 -0.230 0.000 1.849 44 K CA 0.934 57.075 56.287 -0.244 0.000 1.350 44 K CB 1.468 33.813 32.500 -0.260 0.000 2.021 44 K HN -0.621 7.391 8.250 -0.397 0.000 0.603 45 A N 0.190 122.839 122.820 -0.284 0.000 3.213 45 A HA 0.308 4.530 4.320 -0.163 0.000 0.308 45 A C -0.475 176.983 177.584 -0.211 0.000 1.177 45 A CA -0.247 51.662 52.037 -0.213 0.000 1.010 45 A CB -0.105 18.771 19.000 -0.206 0.000 1.092 45 A HN -0.538 7.385 8.150 -0.380 0.000 0.583 46 M N -1.941 117.535 119.600 -0.207 0.000 2.544 46 M HA 0.225 4.585 4.480 -0.200 0.000 0.239 46 M C -0.084 176.148 176.300 -0.113 0.000 1.030 46 M CA -0.709 54.479 55.300 -0.187 0.000 1.193 46 M CB 0.864 33.330 32.600 -0.223 0.000 1.346 46 M HN -0.843 7.268 8.290 -0.199 0.059 0.651 47 L N 0.407 121.578 121.223 -0.087 0.000 2.530 47 L HA -0.022 4.290 4.340 -0.046 0.000 0.247 47 L C -1.356 175.482 176.870 -0.053 0.000 1.416 47 L CA 1.003 55.811 54.840 -0.054 0.000 1.202 47 L CB -1.525 40.512 42.059 -0.036 0.000 1.415 47 L HN 0.044 8.218 8.230 -0.094 0.000 0.443 48 S N 1.286 116.950 115.700 -0.060 0.000 2.550 48 S HA 0.197 4.642 4.470 -0.042 0.000 0.274 48 S C -1.831 172.738 174.600 -0.052 0.000 1.110 48 S CA 0.026 58.194 58.200 -0.053 0.000 1.013 48 S CB 1.135 64.297 63.200 -0.063 0.000 1.152 48 S HN 0.261 8.484 8.310 -0.066 0.048 0.450 49 Q N 3.698 123.475 119.800 -0.039 0.000 3.048 49 Q HA 0.277 4.592 4.340 -0.042 0.000 0.337 49 Q C -0.560 175.423 176.000 -0.028 0.000 0.845 49 Q CA -0.217 55.564 55.803 -0.036 0.000 0.942 49 Q CB 0.540 29.259 28.738 -0.031 0.000 1.454 49 Q HN 0.183 8.433 8.270 -0.034 0.000 0.392 50 M N 0.000 119.583 119.600 -0.029 0.000 2.572 50 M HA 0.000 4.468 4.480 -0.019 0.000 0.227 50 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 50 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 50 M HN 0.000 8.270 8.290 -0.034 0.000 0.411