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 2e3g_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcDLASKWN WNHTLcAAHc IARRYRGGYc NSKAVcVcRN 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 A HA 0.000 4.537 4.320 0.361 0.000 0.244 1 A C 0.000 177.712 177.584 0.213 0.000 1.274 1 A CA 0.000 52.196 52.037 0.264 0.000 0.836 1 A CB 0.000 19.174 19.000 0.289 0.000 0.831 2 T N 3.810 118.472 114.554 0.181 0.000 2.891 2 T HA 0.009 4.419 4.350 0.101 0.000 0.258 2 T C -0.735 174.059 174.700 0.156 0.000 0.942 2 T CA 2.329 64.510 62.100 0.135 0.000 1.200 2 T CB -1.275 67.657 68.868 0.106 0.000 0.922 2 T HN 0.130 8.478 8.240 0.179 0.000 0.585 3 c N 1.819 120.499 118.600 0.132 0.000 5.401 3 c HA 0.149 4.708 4.570 -0.018 0.000 0.389 3 c C -1.722 172.411 174.090 0.071 0.000 0.789 3 c CA 0.544 56.932 56.329 0.099 0.000 2.399 3 c CB 1.399 44.104 42.510 0.325 0.000 2.525 3 c HN 0.373 8.673 8.230 0.117 0.000 0.351 4 D N 0.594 121.065 120.400 0.119 0.000 1.367 4 D HA -0.050 4.622 4.640 0.054 0.000 0.758 4 D C -0.559 175.798 176.300 0.095 0.000 0.713 4 D CA 1.297 55.352 54.000 0.090 0.000 1.249 4 D CB 2.462 43.324 40.800 0.103 0.000 1.531 4 D HN -0.512 7.952 8.370 0.156 0.000 0.449 5 L N 0.225 121.528 121.223 0.134 0.000 3.548 5 L HA -0.361 4.055 4.340 0.127 0.000 0.443 5 L C -0.751 176.161 176.870 0.070 0.000 1.286 5 L CA 0.620 55.521 54.840 0.102 0.000 0.863 5 L CB -1.114 40.987 42.059 0.071 0.000 1.734 5 L HN -0.145 8.196 8.230 0.186 0.000 0.873 6 A N -0.493 122.379 122.820 0.088 0.000 1.897 6 A HA -0.095 4.255 4.320 0.050 0.000 0.215 6 A C -0.512 177.102 177.584 0.049 0.000 1.181 6 A CA 1.275 53.351 52.037 0.066 0.000 0.620 6 A CB 0.593 19.641 19.000 0.080 0.000 0.821 6 A HN 0.240 8.463 8.150 0.121 0.000 0.443 7 S N -2.921 112.814 115.700 0.058 0.000 2.385 7 S HA 0.147 4.614 4.470 -0.005 0.000 0.191 7 S C -0.674 173.909 174.600 -0.028 0.000 1.196 7 S CA -0.203 58.011 58.200 0.023 0.000 1.178 7 S CB 0.037 63.269 63.200 0.054 0.000 1.258 7 S HN -0.231 8.134 8.310 0.093 0.000 0.430 8 K N 2.416 122.731 120.400 -0.141 0.000 6.796 8 K HA -0.342 3.744 4.320 -0.389 0.000 0.469 8 K C -1.394 174.989 176.600 -0.362 0.000 0.368 8 K CA 2.327 58.357 56.287 -0.428 0.000 1.945 8 K CB -0.867 31.214 32.500 -0.698 0.000 0.693 8 K HN 0.486 8.677 8.250 -0.098 0.000 0.773 9 W N -5.306 116.028 121.300 0.057 0.000 3.330 9 W HA 0.145 4.845 4.660 0.066 0.000 0.306 9 W C -2.405 174.116 176.519 0.003 0.000 1.100 9 W CA -2.515 54.851 57.345 0.034 0.000 1.250 9 W CB -0.623 28.838 29.460 0.003 0.000 1.026 9 W HN -0.109 7.999 8.180 0.062 0.109 0.356 10 N N 2.593 121.467 118.700 0.290 0.000 2.371 10 N HA -0.265 4.598 4.740 0.204 0.000 0.243 10 N C 0.371 176.064 175.510 0.304 0.000 1.287 10 N CA 0.935 54.127 53.050 0.238 0.000 0.911 10 N CB 1.459 40.062 38.487 0.194 0.000 1.142 10 N HN -0.201 8.337 8.380 0.264 0.000 0.451 11 W N 3.802 125.103 121.300 0.003 0.000 2.360 11 W HA -0.562 4.086 4.660 -0.020 0.000 0.290 11 W C 0.189 176.621 176.519 -0.145 0.000 1.807 11 W CA 2.042 59.362 57.345 -0.041 0.000 1.925 11 W CB -1.099 28.343 29.460 -0.031 0.000 0.933 11 W HN 0.290 8.611 8.180 0.235 0.000 0.455 12 N N 0.694 118.744 118.700 -1.083 0.000 2.158 12 N HA -0.624 3.130 4.740 -1.643 0.000 0.156 12 N C 1.080 176.032 175.510 -0.929 0.000 0.401 12 N CA 2.871 55.156 53.050 -1.275 0.000 1.448 12 N CB -1.880 35.922 38.487 -1.141 0.000 1.330 12 N HN 0.087 7.690 8.380 -1.295 0.000 0.408 13 H N 0.578 119.420 119.070 -0.380 0.000 2.489 13 H HA -0.125 4.279 4.556 -0.254 0.000 0.295 13 H C 1.557 176.784 175.328 -0.168 0.000 1.082 13 H CA 1.800 57.712 56.048 -0.228 0.000 1.295 13 H CB -0.757 28.948 29.762 -0.096 0.000 1.380 13 H HN 0.161 7.508 8.280 -1.556 0.000 0.548 14 T N 0.067 114.554 114.554 -0.111 0.000 2.649 14 T HA -0.336 4.043 4.350 0.049 0.000 0.268 14 T C 0.583 175.278 174.700 -0.007 0.000 1.036 14 T CA 3.091 65.185 62.100 -0.009 0.000 1.157 14 T CB 0.546 69.459 68.868 0.074 0.000 0.861 14 T HN 0.007 7.940 8.240 -0.229 0.169 0.445 15 L N -9.021 112.157 121.223 -0.074 0.000 2.459 15 L HA 0.276 4.611 4.340 -0.009 0.000 0.276 15 L C 0.932 177.764 176.870 -0.063 0.000 1.104 15 L CA 2.044 56.870 54.840 -0.022 0.000 1.393 15 L CB -0.443 41.643 42.059 0.046 0.000 2.603 15 L HN -0.788 7.310 8.230 -0.213 0.004 0.550 16 c N 2.366 120.869 118.600 -0.161 0.000 2.436 16 c HA -0.306 4.235 4.570 -0.049 0.000 0.277 16 c C 1.877 175.830 174.090 -0.229 0.000 1.241 16 c CA 2.766 58.983 56.329 -0.186 0.000 1.721 16 c CB -2.293 40.020 42.510 -0.329 0.000 2.043 16 c HN 0.017 8.112 8.230 -0.225 0.000 0.472 17 A N -0.966 121.635 122.820 -0.364 0.000 2.015 17 A HA -0.256 3.892 4.320 -0.287 0.000 0.219 17 A C 1.219 178.732 177.584 -0.120 0.000 1.163 17 A CA 2.690 54.562 52.037 -0.275 0.000 0.646 17 A CB -0.737 18.069 19.000 -0.322 0.000 0.806 17 A HN 0.293 8.035 8.150 -0.514 0.099 0.448 18 A N -2.096 120.678 122.820 -0.077 0.000 1.948 18 A HA -0.406 3.898 4.320 -0.025 0.000 0.220 18 A C 1.244 178.829 177.584 0.002 0.000 1.177 18 A CA 3.073 55.096 52.037 -0.023 0.000 0.636 18 A CB -1.019 17.979 19.000 -0.004 0.000 0.815 18 A HN 0.292 8.260 8.150 -0.111 0.116 0.449 19 H N -1.440 117.587 119.070 -0.072 0.000 2.321 19 H HA -0.241 4.293 4.556 -0.035 0.000 0.300 19 H C 2.093 177.394 175.328 -0.045 0.000 1.087 19 H CA 4.157 60.172 56.048 -0.055 0.000 1.319 19 H CB -0.181 29.542 29.762 -0.066 0.000 1.379 19 H HN -0.478 7.831 8.280 0.081 0.020 0.501 20 c N -1.464 117.051 118.600 -0.141 0.000 2.435 20 c HA -0.217 4.219 4.570 -0.224 0.000 0.279 20 c C 2.175 176.237 174.090 -0.046 0.000 1.321 20 c CA 3.185 59.426 56.329 -0.146 0.000 1.752 20 c CB -1.757 40.664 42.510 -0.149 0.000 1.959 20 c HN -0.582 7.537 8.230 -0.045 0.084 0.500 21 I N 0.931 121.469 120.570 -0.052 0.000 2.226 21 I HA -0.267 4.201 4.170 -0.006 -0.302 0.245 21 I C 2.203 178.293 176.117 -0.046 0.000 1.100 21 I CA 3.649 64.931 61.300 -0.031 0.000 1.374 21 I CB -0.142 37.839 38.000 -0.032 0.000 1.057 21 I HN 0.028 8.096 8.210 -0.064 0.104 0.413 22 A N -2.530 120.245 122.820 -0.074 0.000 1.972 22 A HA -0.237 4.053 4.320 -0.050 0.000 0.219 22 A C 1.542 179.073 177.584 -0.088 0.000 1.169 22 A CA 2.425 54.416 52.037 -0.075 0.000 0.635 22 A CB -0.542 18.412 19.000 -0.076 0.000 0.810 22 A HN -0.273 7.826 8.150 -0.085 0.000 0.446 23 R N -1.659 118.770 120.500 -0.119 0.000 2.061 23 R HA -0.193 4.096 4.340 -0.085 0.000 0.230 23 R C 1.130 177.409 176.300 -0.035 0.000 1.140 23 R CA 1.943 58.001 56.100 -0.069 0.000 0.940 23 R CB 0.580 30.863 30.300 -0.029 0.000 0.839 23 R HN -0.612 7.438 8.270 -0.163 0.122 0.429 24 R N -9.252 111.237 120.500 -0.019 0.000 2.048 24 R HA -0.058 4.228 4.340 -0.090 0.000 0.038 24 R C -0.875 175.333 176.300 -0.153 0.000 0.661 24 R CA 0.403 56.431 56.100 -0.119 0.000 2.197 24 R CB 0.211 30.383 30.300 -0.212 0.000 0.854 24 R HN -0.074 8.226 8.270 0.050 0.000 0.552 25 Y N 0.964 121.216 120.300 -0.081 0.000 2.299 25 Y HA 0.009 4.528 4.550 -0.051 0.000 0.335 25 Y C 0.535 176.392 175.900 -0.071 0.000 1.287 25 Y CA -0.523 57.534 58.100 -0.072 0.000 1.424 25 Y CB 0.511 38.917 38.460 -0.089 0.000 1.326 25 Y HN -0.491 7.956 8.280 0.279 0.000 0.567 26 R N 0.007 120.575 120.500 0.114 0.000 2.081 26 R HA -0.418 3.937 4.340 0.024 0.000 0.235 26 R C 0.183 176.489 176.300 0.009 0.000 1.131 26 R CA 2.817 58.945 56.100 0.047 0.000 0.960 26 R CB 0.593 30.933 30.300 0.067 0.000 0.856 26 R HN 0.478 8.843 8.270 0.158 0.000 0.436 27 G N -5.781 103.004 108.800 -0.026 0.000 2.563 27 G HA2 0.068 4.132 3.960 -0.111 0.000 0.068 27 G HA3 0.068 3.939 3.960 -0.148 0.000 0.068 27 G C -2.597 172.142 174.900 -0.268 0.000 1.001 27 G CA 0.021 45.039 45.100 -0.137 0.000 1.188 27 G HN -0.315 7.980 8.290 0.018 0.006 0.512 28 G N 0.303 108.839 108.800 -0.440 0.000 2.715 28 G HA2 0.449 4.241 3.960 -0.542 0.000 0.297 28 G HA3 0.449 3.974 3.960 -0.550 0.105 0.297 28 G C -2.242 172.233 174.900 -0.708 0.000 1.386 28 G CA 0.370 45.129 45.100 -0.570 0.000 1.157 28 G HN -0.701 7.287 8.290 -0.503 0.000 0.585 29 Y N 0.639 120.657 120.300 -0.469 0.000 2.385 29 Y HA 0.087 4.067 4.550 -0.950 0.000 0.346 29 Y C -0.376 175.399 175.900 -0.208 0.000 1.270 29 Y CA -2.480 55.349 58.100 -0.452 0.000 1.472 29 Y CB 0.383 38.781 38.460 -0.104 0.000 1.354 29 Y HN -0.595 7.225 8.280 -0.768 0.000 0.611 30 c N 3.573 122.337 118.600 0.274 0.000 2.492 30 c HA -0.082 4.719 4.570 0.385 0.000 0.362 30 c C -0.369 173.975 174.090 0.424 0.000 1.207 30 c CA 0.072 56.626 56.329 0.376 0.000 1.626 30 c CB -2.254 40.508 42.510 0.419 0.000 2.239 30 c HN 0.471 8.911 8.230 0.351 0.000 0.547 31 N N 5.612 124.543 118.700 0.386 0.000 2.482 31 N HA -0.078 4.900 4.740 0.396 0.000 0.260 31 N C 1.033 176.663 175.510 0.200 0.000 1.236 31 N CA 0.353 53.596 53.050 0.323 0.000 0.938 31 N CB 1.790 40.420 38.487 0.237 0.000 1.128 31 N HN -0.226 8.348 8.380 0.323 0.000 0.448 32 S N 1.673 117.457 115.700 0.139 0.000 2.383 32 S HA -0.254 4.265 4.470 0.081 0.000 0.229 32 S C 0.365 174.997 174.600 0.053 0.000 1.030 32 S CA 3.001 61.250 58.200 0.082 0.000 1.002 32 S CB -0.043 63.192 63.200 0.058 0.000 0.829 32 S HN 0.441 8.837 8.310 0.143 0.000 0.467 33 K N -3.759 116.676 120.400 0.057 0.000 2.627 33 K HA 0.077 4.399 4.320 0.004 0.000 0.212 33 K C -0.374 176.234 176.600 0.013 0.000 1.041 33 K CA -0.855 55.447 56.287 0.025 0.000 1.205 33 K CB -0.520 31.996 32.500 0.026 0.000 0.936 33 K HN -0.672 7.888 8.250 0.081 -0.261 0.489 34 A N -1.087 121.745 122.820 0.021 0.000 2.687 34 A HA -0.345 4.020 4.320 -0.005 -0.049 0.299 34 A C -1.838 175.843 177.584 0.161 0.000 1.497 34 A CA 0.875 52.886 52.037 -0.045 0.000 0.751 34 A CB -1.054 17.770 19.000 -0.293 0.000 1.048 34 A HN -0.146 7.837 8.150 0.049 0.196 0.464 35 V N -3.236 116.821 119.914 0.239 0.000 2.495 35 V HA 0.103 4.358 4.120 0.225 0.000 0.298 35 V C -0.454 175.702 176.094 0.104 0.000 1.031 35 V CA -1.906 60.505 62.300 0.187 0.000 0.871 35 V CB 1.501 33.361 31.823 0.063 0.000 0.988 35 V HN -0.540 7.775 8.190 0.208 0.000 0.432 36 c N 7.329 125.919 118.600 -0.017 0.000 2.183 36 c HA 0.478 5.024 4.570 -0.390 -0.210 0.409 36 c C 0.294 174.158 174.090 -0.377 0.000 1.022 36 c CA -2.654 53.489 56.329 -0.311 0.000 1.367 36 c CB -2.504 39.745 42.510 -0.435 0.000 1.650 36 c HN 0.417 8.683 8.230 0.060 0.000 0.499 37 V N 4.970 124.552 119.914 -0.553 0.000 2.450 37 V HA -0.140 3.759 4.120 -0.370 0.000 0.281 37 V C 0.110 175.840 176.094 -0.606 0.000 1.019 37 V CA 0.873 62.829 62.300 -0.574 0.000 1.062 37 V CB 0.476 31.873 31.823 -0.710 0.000 0.979 37 V HN -0.439 7.361 8.190 -0.650 0.000 0.477 38 c N 8.216 126.512 118.600 -0.506 0.000 2.517 38 c HA 0.118 4.705 4.570 -0.484 -0.308 0.403 38 c C -0.108 173.610 174.090 -0.619 0.000 1.467 38 c CA 0.356 56.295 56.329 -0.650 0.000 1.542 38 c CB -2.622 39.292 42.510 -0.993 0.000 2.482 38 c HN 0.545 8.522 8.230 -0.422 0.000 0.610 39 R N 4.094 124.434 120.500 -0.266 0.000 2.664 39 R HA 0.183 4.668 4.340 0.241 0.000 0.266 39 R C -3.039 173.373 176.300 0.187 0.000 1.046 39 R CA -1.220 54.920 56.100 0.067 0.000 0.885 39 R CB 1.904 32.229 30.300 0.042 0.000 1.254 39 R HN 0.525 8.543 8.270 -0.225 0.117 0.465 40 N N 0.000 118.844 118.700 0.240 0.000 1.763 40 N HA 0.000 4.898 4.740 0.129 -0.081 0.220 40 N CA 0.000 53.139 53.050 0.149 0.000 0.885 40 N CB 0.000 38.535 38.487 0.080 0.000 1.341 40 N HN 0.000 8.543 8.380 0.272 0.000 0.667