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 1bk8_1_A DATA FIRST_RESID 1 DATA SEQUENCE LcNERPSQTW SGNcGNTAHc DKQcQDWEKA SHGAcHKREN HWKcFcYFNc 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 L HA 0.000 4.390 4.340 0.083 0.000 0.249 1 L C 0.000 176.952 176.870 0.137 0.000 1.165 1 L CA 0.000 54.895 54.840 0.093 0.000 0.813 1 L CB 0.000 42.103 42.059 0.073 0.000 0.961 2 c N 5.815 124.517 118.600 0.170 0.000 2.645 2 c HA 0.328 5.273 4.570 0.286 -0.203 0.451 2 c C 0.065 174.315 174.090 0.267 0.000 1.018 2 c CA -1.800 54.696 56.329 0.279 0.000 1.180 2 c CB -2.818 39.892 42.510 0.333 0.000 1.563 2 c HN 0.315 8.631 8.230 0.144 0.000 0.551 3 N N 4.583 123.404 118.700 0.203 0.000 2.406 3 N HA -0.153 4.630 4.740 0.072 0.000 0.265 3 N C -0.667 174.853 175.510 0.017 0.000 1.203 3 N CA -0.849 52.267 53.050 0.110 0.000 0.945 3 N CB 0.094 38.641 38.487 0.101 0.000 1.165 3 N HN -0.035 8.444 8.380 0.222 0.034 0.485 4 E N 5.935 126.030 120.200 -0.174 0.000 1.795 4 E HA -0.095 3.731 4.350 -1.107 -0.140 0.261 4 E C -0.655 175.959 176.600 0.025 0.000 1.238 4 E CA -0.126 55.995 56.400 -0.464 0.000 1.001 4 E CB -0.222 29.195 29.700 -0.471 0.000 1.065 4 E HN 0.106 8.408 8.360 -0.098 0.000 0.418 5 R N 7.198 127.752 120.500 0.090 0.000 2.368 5 R HA 0.475 4.869 4.340 0.091 0.000 0.302 5 R C -2.063 174.202 176.300 -0.058 0.000 1.002 5 R CA -2.902 53.257 56.100 0.100 0.000 0.929 5 R CB 1.938 32.297 30.300 0.097 0.000 1.073 5 R HN 0.718 8.890 8.270 0.007 0.102 0.464 6 P HA 0.108 3.032 4.420 -2.494 0.000 0.274 6 P C -1.097 175.879 177.300 -0.540 0.000 1.260 6 P CA -0.917 61.556 63.100 -1.045 0.000 0.793 6 P CB 0.990 32.268 31.700 -0.704 0.000 1.048 7 S N -1.491 113.892 115.700 -0.528 0.000 2.714 7 S HA -0.187 4.286 4.470 -0.141 -0.087 0.318 7 S C 0.566 175.113 174.600 -0.089 0.000 1.219 7 S CA 0.991 59.071 58.200 -0.199 0.000 1.175 7 S CB -1.194 61.953 63.200 -0.088 0.000 0.961 7 S HN 0.125 7.983 8.310 -0.753 0.000 0.518 8 Q N 7.149 126.936 119.800 -0.021 0.000 2.013 8 Q HA -0.012 4.327 4.340 -0.002 0.000 0.195 8 Q C 1.083 177.119 176.000 0.061 0.000 0.974 8 Q CA 2.401 58.219 55.803 0.025 0.000 0.826 8 Q CB 0.406 29.189 28.738 0.075 0.000 0.895 8 Q HN 0.743 9.007 8.270 -0.009 0.000 0.448 9 T N -3.276 111.331 114.554 0.088 0.000 2.732 9 T HA -0.146 4.322 4.350 0.196 0.000 0.261 9 T C 0.156 174.869 174.700 0.020 0.000 1.040 9 T CA 1.292 63.460 62.100 0.114 0.000 1.145 9 T CB 0.159 69.064 68.868 0.061 0.000 0.866 9 T HN -0.290 7.998 8.240 0.079 0.000 0.427 10 W N 2.744 123.932 121.300 -0.187 0.000 2.148 10 W HA -0.032 4.493 4.660 -0.226 0.000 0.347 10 W C -0.560 175.897 176.519 -0.103 0.000 1.288 10 W CA 0.819 58.048 57.345 -0.194 0.000 1.252 10 W CB 0.849 30.169 29.460 -0.234 0.000 1.156 10 W HN -0.159 8.093 8.180 0.121 0.000 0.580 11 S N 4.247 119.853 115.700 -0.157 0.000 2.713 11 S HA 0.032 4.494 4.470 -0.014 0.000 0.213 11 S C 1.284 175.962 174.600 0.130 0.000 1.176 11 S CA -0.577 57.603 58.200 -0.034 0.000 1.256 11 S CB 0.897 64.020 63.200 -0.128 0.000 0.951 11 S HN 0.007 7.898 8.310 -0.698 0.000 0.506 12 G N -0.134 108.724 108.800 0.097 0.000 2.798 12 G HA2 -0.279 3.714 3.960 0.055 0.000 0.202 12 G HA3 -0.279 3.741 3.960 0.099 0.000 0.202 12 G C -0.415 174.649 174.900 0.272 0.000 1.432 12 G CA 0.765 45.941 45.100 0.126 0.000 0.861 12 G HN 0.184 8.496 8.290 0.038 0.000 0.598 13 N N -0.089 118.800 118.700 0.316 0.000 2.508 13 N HA 0.185 5.322 4.740 0.390 -0.163 0.285 13 N C -1.178 174.639 175.510 0.512 0.000 1.144 13 N CA -0.114 53.164 53.050 0.380 0.000 0.978 13 N CB 2.151 40.827 38.487 0.315 0.000 1.180 13 N HN -0.409 8.116 8.380 0.241 0.000 0.484 14 c N 1.717 120.536 118.600 0.364 0.000 2.707 14 c HA 0.246 5.023 4.570 0.344 0.000 0.313 14 c C -1.553 172.556 174.090 0.033 0.000 1.209 14 c CA -0.696 55.704 56.329 0.119 0.000 1.635 14 c CB 2.989 45.310 42.510 -0.315 0.000 2.206 14 c HN 0.261 8.647 8.230 0.393 0.080 0.485 15 G N 2.694 111.469 108.800 -0.041 0.000 3.408 15 G HA2 0.012 3.818 3.960 -0.256 0.000 0.214 15 G HA3 0.012 3.934 3.960 -0.062 0.000 0.214 15 G C -1.170 173.673 174.900 -0.096 0.000 1.557 15 G CA 0.687 45.718 45.100 -0.115 0.000 0.801 15 G HN 0.248 8.503 8.290 -0.059 0.000 0.883 16 N N 3.179 121.891 118.700 0.019 0.000 2.744 16 N HA 0.038 4.788 4.740 0.018 0.000 0.290 16 N C 0.475 175.943 175.510 -0.071 0.000 1.206 16 N CA -1.263 51.819 53.050 0.052 0.000 1.119 16 N CB -1.203 37.425 38.487 0.235 0.000 1.449 16 N HN -0.319 8.148 8.380 0.146 0.000 0.514 17 T N 5.313 119.787 114.554 -0.133 0.000 2.881 17 T HA -0.308 3.848 4.350 -0.323 0.000 0.270 17 T C 1.108 175.753 174.700 -0.092 0.000 1.068 17 T CA 3.299 65.293 62.100 -0.176 0.000 1.131 17 T CB -0.009 68.788 68.868 -0.118 0.000 0.871 17 T HN 0.412 8.530 8.240 -0.115 0.053 0.479 18 A N 1.151 123.962 122.820 -0.015 0.000 1.883 18 A HA -0.398 3.935 4.320 0.021 0.000 0.217 18 A C 1.193 178.838 177.584 0.102 0.000 1.186 18 A CA 3.209 55.266 52.037 0.033 0.000 0.624 18 A CB -1.164 17.858 19.000 0.037 0.000 0.822 18 A HN 0.069 8.245 8.150 -0.011 -0.033 0.444 19 H N -1.582 117.499 119.070 0.019 0.000 2.293 19 H HA -0.379 4.223 4.556 0.077 0.000 0.300 19 H C 1.499 176.857 175.328 0.050 0.000 1.082 19 H CA 2.884 58.990 56.048 0.096 0.000 1.308 19 H CB 0.824 30.743 29.762 0.262 0.000 1.375 19 H HN -0.161 8.509 8.280 0.198 -0.271 0.495 20 c N 0.308 118.815 118.600 -0.154 0.000 2.375 20 c HA -0.414 3.902 4.570 -0.423 0.000 0.274 20 c C 2.596 176.544 174.090 -0.237 0.000 1.190 20 c CA 2.799 58.865 56.329 -0.438 0.000 1.775 20 c CB -2.169 39.918 42.510 -0.705 0.000 2.067 20 c HN 0.306 8.416 8.230 -0.200 0.000 0.463 21 D N -0.510 119.805 120.400 -0.141 0.000 2.178 21 D HA -0.281 4.372 4.640 -0.171 -0.115 0.201 21 D C 1.034 177.312 176.300 -0.036 0.000 0.980 21 D CA 3.449 57.398 54.000 -0.084 0.000 0.842 21 D CB -0.037 40.772 40.800 0.014 0.000 0.948 21 D HN 0.219 8.407 8.370 -0.122 0.109 0.472 22 K N -2.536 117.867 120.400 0.006 0.000 2.166 22 K HA -0.121 4.230 4.320 0.052 0.000 0.201 22 K C 1.454 178.017 176.600 -0.062 0.000 1.052 22 K CA 1.545 57.858 56.287 0.044 0.000 0.969 22 K CB 0.614 33.206 32.500 0.154 0.000 0.761 22 K HN -0.285 7.839 8.250 0.031 0.145 0.459 23 Q N -1.162 118.476 119.800 -0.270 0.000 2.600 23 Q HA -0.118 3.495 4.340 -1.212 0.000 0.276 23 Q C -1.087 174.678 176.000 -0.391 0.000 1.006 23 Q CA 1.005 56.365 55.803 -0.737 0.000 0.942 23 Q CB -1.785 26.316 28.738 -1.062 0.000 1.383 23 Q HN 0.346 8.307 8.270 -0.199 0.190 0.414 24 c N -2.362 116.134 118.600 -0.173 0.000 4.722 24 c HA 0.110 4.643 4.570 -0.060 0.000 0.452 24 c C 0.385 174.410 174.090 -0.108 0.000 0.910 24 c CA 1.248 57.504 56.329 -0.122 0.000 2.392 24 c CB 2.044 44.446 42.510 -0.180 0.000 2.926 24 c HN 0.851 8.893 8.230 -0.121 0.116 0.368 25 Q N 2.507 122.267 119.800 -0.067 0.000 2.049 25 Q HA -0.150 4.355 4.340 -0.081 -0.214 0.198 25 Q C 1.665 177.705 176.000 0.067 0.000 0.971 25 Q CA 3.398 59.188 55.803 -0.022 0.000 0.833 25 Q CB 0.291 29.036 28.738 0.012 0.000 0.896 25 Q HN -0.083 8.065 8.270 -0.068 0.081 0.434 26 D N -1.362 119.127 120.400 0.150 0.000 2.202 26 D HA -0.167 4.571 4.640 0.163 0.000 0.214 26 D C 1.601 178.092 176.300 0.318 0.000 0.967 26 D CA 3.272 57.414 54.000 0.237 0.000 0.871 26 D CB 0.453 41.446 40.800 0.321 0.000 1.020 26 D HN 0.195 8.534 8.370 0.130 0.108 0.474 27 W N -1.990 119.336 121.300 0.043 0.000 2.423 27 W HA -0.188 4.498 4.660 0.043 0.000 0.321 27 W C 1.173 177.724 176.519 0.054 0.000 1.180 27 W CA 2.443 59.815 57.345 0.045 0.000 1.322 27 W CB -0.179 29.307 29.460 0.043 0.000 1.174 27 W HN -0.601 7.900 8.180 0.534 0.000 0.470 28 E N -1.375 119.027 120.200 0.336 0.000 4.505 28 E HA -0.162 4.339 4.350 0.251 0.000 0.553 28 E C -0.536 176.176 176.600 0.188 0.000 1.022 28 E CA 0.550 57.104 56.400 0.257 0.000 3.619 28 E CB 0.313 30.189 29.700 0.293 0.000 2.034 28 E HN -0.178 8.381 8.360 0.331 0.000 0.479 29 K N -3.681 116.815 120.400 0.160 0.000 3.513 29 K HA 0.216 4.736 4.320 0.052 -0.169 0.164 29 K C -1.367 175.176 176.600 -0.094 0.000 1.041 29 K CA -0.580 55.767 56.287 0.101 0.000 0.761 29 K CB -0.290 32.322 32.500 0.188 0.000 0.811 29 K HN 0.128 8.540 8.250 0.270 0.000 0.510 30 A N -0.467 122.011 122.820 -0.570 0.000 2.246 30 A HA 0.466 3.864 4.320 -1.538 0.000 0.291 30 A C 0.982 178.370 177.584 -0.328 0.000 1.103 30 A CA -0.899 50.508 52.037 -1.050 0.000 0.844 30 A CB 1.721 19.955 19.000 -1.277 0.000 1.136 30 A HN 0.412 8.231 8.150 -0.371 0.108 0.500 31 S N 0.513 116.112 115.700 -0.168 0.000 2.355 31 S HA -0.132 4.344 4.470 0.009 0.000 0.222 31 S C 0.601 175.253 174.600 0.088 0.000 1.031 31 S CA 2.946 61.155 58.200 0.015 0.000 0.993 31 S CB 0.916 64.177 63.200 0.102 0.000 0.859 31 S HN 0.558 8.647 8.310 -0.186 0.109 0.453 32 H N -6.543 112.471 119.070 -0.093 0.000 3.150 32 H HA 0.263 4.866 4.556 -0.085 -0.098 0.270 32 H C -2.318 172.993 175.328 -0.028 0.000 1.573 32 H CA -1.166 54.835 56.048 -0.079 0.000 1.195 32 H CB 1.293 30.997 29.762 -0.095 0.000 1.874 32 H HN -0.467 7.856 8.280 0.072 0.000 0.691 33 G N -3.487 104.923 108.800 -0.650 0.000 2.708 33 G HA2 0.701 4.575 3.960 -0.301 0.000 0.289 33 G HA3 0.701 4.489 3.960 -0.286 0.000 0.289 33 G C -2.542 172.060 174.900 -0.497 0.000 1.416 33 G CA -0.981 43.825 45.100 -0.490 0.000 0.829 33 G HN -0.547 7.666 8.290 -0.429 -0.180 0.480 34 A N -2.425 120.241 122.820 -0.256 0.000 2.582 34 A HA 0.504 4.721 4.320 -0.172 0.000 0.297 34 A C -2.030 175.337 177.584 -0.361 0.000 1.059 34 A CA -0.691 51.229 52.037 -0.195 0.000 0.705 34 A CB 2.685 21.673 19.000 -0.021 0.000 1.279 34 A HN 0.646 8.702 8.150 -0.157 0.000 0.404 35 c N 3.556 122.011 118.600 -0.241 0.000 2.644 35 c HA 0.337 4.925 4.570 -0.245 -0.165 0.417 35 c C 0.123 174.269 174.090 0.092 0.000 1.304 35 c CA 0.300 56.554 56.329 -0.126 0.000 2.035 35 c CB -1.070 41.450 42.510 0.017 0.000 2.673 35 c HN 0.182 8.321 8.230 -0.152 0.000 0.602 36 H N 2.275 121.517 119.070 0.286 0.000 2.996 36 H HA 0.283 4.824 4.556 -0.024 0.000 0.368 36 H C -2.171 172.849 175.328 -0.513 0.000 1.185 36 H CA -1.879 54.128 56.048 -0.068 0.000 1.160 36 H CB 2.799 32.414 29.762 -0.245 0.000 1.820 36 H HN 0.998 9.257 8.280 0.146 0.109 0.547 37 K N 3.112 122.733 120.400 -1.299 0.000 2.276 37 K HA -0.069 3.734 4.320 -1.146 -0.170 0.283 37 K C -0.460 175.847 176.600 -0.489 0.000 1.044 37 K CA 0.031 55.559 56.287 -1.264 0.000 0.944 37 K CB 0.694 32.175 32.500 -1.698 0.000 1.012 37 K HN 0.371 7.696 8.250 -1.542 0.000 0.472 38 R N 5.159 125.520 120.500 -0.232 0.000 2.533 38 R HA 0.164 4.435 4.340 -0.115 0.000 0.288 38 R C -1.190 175.102 176.300 -0.014 0.000 1.039 38 R CA -1.070 54.990 56.100 -0.066 0.000 0.909 38 R CB 1.551 31.916 30.300 0.110 0.000 1.195 38 R HN 0.458 8.489 8.270 -0.205 0.117 0.438 39 E N 2.317 122.500 120.200 -0.029 0.000 2.328 39 E HA -0.391 3.942 4.350 -0.028 0.000 0.233 39 E C -1.003 175.521 176.600 -0.126 0.000 1.219 39 E CA 1.033 57.432 56.400 -0.001 0.000 0.717 39 E CB -2.298 27.468 29.700 0.111 0.000 1.210 39 E HN 0.463 8.796 8.360 -0.044 0.000 0.381 40 N N -6.306 112.265 118.700 -0.216 0.000 2.741 40 N HA -0.473 4.132 4.740 -0.224 0.000 0.251 40 N C -1.840 173.383 175.510 -0.478 0.000 1.112 40 N CA 1.366 54.230 53.050 -0.310 0.000 0.750 40 N CB -0.334 37.990 38.487 -0.271 0.000 1.119 40 N HN 0.051 8.322 8.380 -0.175 0.004 0.561 41 H N -2.060 117.001 119.070 -0.014 0.000 2.587 41 H HA 0.326 4.971 4.556 0.148 0.000 0.325 41 H C -0.142 175.201 175.328 0.024 0.000 1.012 41 H CA -1.301 54.788 56.048 0.067 0.000 1.213 41 H CB 0.560 30.363 29.762 0.068 0.000 1.431 41 H HN 0.076 8.101 8.280 -0.112 0.188 0.492 42 W N 6.204 127.598 121.300 0.156 0.000 2.585 42 W HA -0.020 4.808 4.660 0.120 -0.095 0.337 42 W C -0.437 176.136 176.519 0.090 0.000 1.226 42 W CA 0.274 57.684 57.345 0.109 0.000 1.463 42 W CB -0.547 28.945 29.460 0.054 0.000 1.458 42 W HN 0.970 9.844 8.180 0.535 -0.374 0.458 43 K N 3.673 124.208 120.400 0.224 0.000 2.156 43 K HA 0.440 4.806 4.320 0.076 0.000 0.271 43 K C -0.554 176.008 176.600 -0.064 0.000 0.995 43 K CA -3.098 53.239 56.287 0.084 0.000 0.890 43 K CB 1.381 33.881 32.500 -0.001 0.000 1.073 43 K HN 0.908 9.293 8.250 0.226 0.000 0.454 44 c N 4.991 123.340 118.600 -0.418 0.000 2.667 44 c HA -0.081 4.293 4.570 -0.516 -0.114 0.392 44 c C -0.959 172.964 174.090 -0.278 0.000 1.332 44 c CA 0.483 56.489 56.329 -0.537 0.000 1.594 44 c CB -2.108 39.835 42.510 -0.945 0.000 2.345 44 c HN 0.808 8.771 8.230 -0.444 0.000 0.594 45 F N 8.422 128.152 119.950 -0.367 0.000 2.384 45 F HA 0.278 4.814 4.527 -0.150 -0.099 0.338 45 F C -0.278 175.424 175.800 -0.163 0.000 1.103 45 F CA -0.340 57.519 58.000 -0.235 0.000 1.157 45 F CB 1.972 40.830 39.000 -0.236 0.000 1.167 45 F HN 0.622 8.734 8.300 -0.145 0.101 0.529 46 c N 1.813 120.429 118.600 0.026 0.000 2.351 46 c HA 0.418 5.099 4.570 -0.029 -0.129 0.359 46 c C -1.133 172.984 174.090 0.045 0.000 1.193 46 c CA -1.114 55.228 56.329 0.022 0.000 2.270 46 c CB 1.314 43.854 42.510 0.049 0.000 2.369 46 c HN 0.993 9.224 8.230 0.001 0.000 0.553 47 Y N -1.386 118.839 120.300 -0.125 0.000 2.402 47 Y HA 0.459 5.348 4.550 0.201 -0.218 0.325 47 Y C -0.946 174.942 175.900 -0.021 0.000 1.009 47 Y CA -1.396 56.734 58.100 0.051 0.000 1.278 47 Y CB 1.331 39.833 38.460 0.069 0.000 1.105 47 Y HN 0.896 9.157 8.280 -0.031 0.000 0.476 48 F N 2.606 122.658 119.950 0.170 0.000 2.364 48 F HA 0.188 4.876 4.527 0.135 -0.080 0.316 48 F C -0.179 175.701 175.800 0.133 0.000 1.133 48 F CA -1.180 56.899 58.000 0.131 0.000 1.051 48 F CB 1.937 40.983 39.000 0.077 0.000 1.342 48 F HN -0.241 8.413 8.300 0.590 0.000 0.507 49 N N -3.953 114.918 118.700 0.285 0.000 2.701 49 N HA -0.475 4.358 4.740 0.155 0.000 0.257 49 N C -0.895 174.708 175.510 0.153 0.000 0.969 49 N CA 0.929 54.095 53.050 0.193 0.000 0.786 49 N CB -2.218 36.377 38.487 0.180 0.000 0.917 49 N HN 0.399 8.968 8.380 0.316 0.000 0.541 50 c N 0.000 118.687 118.600 0.145 0.000 0.000 50 c HA 0.000 4.776 4.570 0.156 -0.112 0.000 50 c CA 0.000 56.409 56.329 0.133 0.000 0.000 50 c CB 0.000 42.600 42.510 0.149 0.000 0.000 50 c HN 0.000 8.298 8.230 0.145 0.018 0.000