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 1ej5_14_A DATA FIRST_RESID 1 DATA SEQUENCE SGFKHVSHVG WDPQNGFDVN NLDPDLRSLF SRAGISEAQL TDAETSKLIY DATA SEQUENCE DFIEDQGGLE AVRQEMRRQG GSGGSQSSEG LVGALMHVMQ KRSRAIHSSD DATA SEQUENCE EGEDQAG 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 S HA 0.000 4.516 4.470 0.077 0.000 0.327 1 S C 0.000 174.579 174.600 -0.036 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 2 G N -0.269 108.387 108.800 -0.240 0.000 2.151 2 G HA2 -0.201 3.670 3.960 -0.148 0.000 0.156 2 G HA3 -0.201 3.741 3.960 -0.030 0.000 0.156 2 G C -1.551 173.325 174.900 -0.041 0.000 1.017 2 G CA -0.072 44.956 45.100 -0.120 0.000 0.686 2 G HN 0.043 8.015 8.290 -0.530 0.000 0.503 3 F N -2.404 117.543 119.950 -0.006 0.000 2.561 3 F HA 0.408 4.924 4.527 -0.019 0.000 0.321 3 F C -1.279 174.512 175.800 -0.015 0.000 1.065 3 F CA -1.765 56.222 58.000 -0.022 0.000 0.934 3 F CB 1.167 40.137 39.000 -0.050 0.000 1.215 3 F HN -0.583 7.145 8.300 -0.953 0.000 0.471 4 K N 0.591 121.123 120.400 0.221 0.000 2.144 4 K HA 0.064 4.440 4.320 0.094 0.000 0.270 4 K C -0.695 176.034 176.600 0.214 0.000 1.005 4 K CA 0.055 56.432 56.287 0.150 0.000 0.932 4 K CB 0.494 33.046 32.500 0.088 0.000 1.021 4 K HN 0.181 8.560 8.250 0.215 0.000 0.462 5 H N 3.153 122.303 119.070 0.133 0.000 2.534 5 H HA 0.171 4.801 4.556 0.124 0.000 0.250 5 H C -1.409 173.959 175.328 0.066 0.000 1.256 5 H CA -0.484 55.637 56.048 0.123 0.000 1.000 5 H CB 0.006 29.855 29.762 0.146 0.000 1.801 5 H HN 0.230 8.643 8.280 0.221 0.000 0.569 6 V N 0.164 120.182 119.914 0.173 0.000 2.628 6 V HA 0.138 4.341 4.120 0.138 0.000 0.306 6 V C -0.667 175.491 176.094 0.107 0.000 1.045 6 V CA -0.960 61.415 62.300 0.125 0.000 0.905 6 V CB 2.041 33.910 31.823 0.076 0.000 0.997 6 V HN -0.414 7.794 8.190 0.124 0.056 0.436 7 S N 4.842 120.613 115.700 0.118 0.000 3.678 7 S HA -0.350 4.288 4.470 0.136 -0.087 0.657 7 S C -2.408 172.316 174.600 0.206 0.000 2.117 7 S CA 1.430 59.711 58.200 0.136 0.000 2.262 7 S CB 0.422 63.680 63.200 0.096 0.000 0.326 7 S HN 0.724 9.448 8.310 0.113 -0.347 1.652 8 H N 0.320 119.456 119.070 0.110 0.000 3.410 8 H HA 0.191 4.814 4.556 0.112 0.000 0.245 8 H C 0.189 175.609 175.328 0.153 0.000 1.269 8 H CA -0.421 55.699 56.048 0.120 0.000 1.402 8 H CB 0.466 30.296 29.762 0.113 0.000 2.429 8 H HN 0.227 8.654 8.280 0.245 0.000 0.604 9 V N 1.902 122.028 119.914 0.352 0.000 2.287 9 V HA -0.360 3.978 4.120 0.362 0.000 0.248 9 V C 0.882 177.202 176.094 0.377 0.000 1.053 9 V CA 1.662 64.177 62.300 0.359 0.000 1.027 9 V CB -0.136 31.878 31.823 0.319 0.000 0.646 9 V HN 0.139 8.505 8.190 0.294 0.000 0.447 10 G N -2.027 107.015 108.800 0.404 0.000 2.295 10 G HA2 -0.183 3.978 3.960 0.335 0.000 0.287 10 G HA3 -0.183 3.950 3.960 0.289 0.000 0.287 10 G C -0.991 174.079 174.900 0.283 0.000 1.055 10 G CA 0.076 45.381 45.100 0.342 0.000 0.922 10 G HN -0.377 8.156 8.290 0.406 0.000 0.503 11 W N -1.204 119.995 121.300 -0.168 0.000 2.303 11 W HA 0.031 4.607 4.660 -0.141 0.000 0.334 11 W C -1.594 174.739 176.519 -0.310 0.000 1.197 11 W CA -2.269 54.872 57.345 -0.342 0.000 1.262 11 W CB 1.677 30.551 29.460 -0.976 0.000 1.153 11 W HN -0.699 7.847 8.180 0.609 0.000 0.596 12 D N 2.379 122.331 120.400 -0.747 0.000 2.256 12 D HA 0.234 4.401 4.640 -0.789 0.000 0.250 12 D C -1.106 174.430 176.300 -1.273 0.000 1.093 12 D CA -1.509 51.983 54.000 -0.846 0.000 0.882 12 D CB 1.340 41.899 40.800 -0.401 0.000 1.185 12 D HN 0.388 8.510 8.370 -0.413 0.000 0.437 13 P HA -0.045 3.828 4.420 -0.912 0.000 0.227 13 P C -0.517 176.548 177.300 -0.392 0.000 1.161 13 P CA 1.289 63.910 63.100 -0.798 0.000 0.788 13 P CB 0.653 32.003 31.700 -0.583 0.000 0.822 14 Q N -2.292 117.309 119.800 -0.331 0.000 2.304 14 Q HA -0.025 4.224 4.340 -0.151 0.000 0.204 14 Q C 0.606 176.510 176.000 -0.160 0.000 0.936 14 Q CA 1.918 57.606 55.803 -0.192 0.000 0.878 14 Q CB -0.341 28.305 28.738 -0.154 0.000 0.983 14 Q HN 0.109 8.114 8.270 -0.388 0.032 0.516 15 N N -3.216 115.370 118.700 -0.190 0.000 2.395 15 N HA -0.073 4.615 4.740 -0.085 0.000 0.175 15 N C 0.206 175.650 175.510 -0.109 0.000 1.029 15 N CA 0.896 53.871 53.050 -0.124 0.000 0.897 15 N CB 1.098 39.522 38.487 -0.106 0.000 0.991 15 N HN -0.121 8.108 8.380 -0.252 0.000 0.441 16 G N -2.099 106.574 108.800 -0.213 0.000 2.475 16 G HA2 -0.366 3.526 3.960 -0.186 0.000 0.223 16 G HA3 -0.366 3.803 3.960 0.000 -0.208 0.223 16 G C -2.123 172.747 174.900 -0.049 0.000 1.201 16 G CA -0.441 44.584 45.100 -0.125 0.000 0.962 16 G HN -0.575 7.395 8.290 -0.352 0.109 0.586 17 F N 1.781 121.803 119.950 0.120 0.000 2.389 17 F HA 0.057 4.754 4.527 0.284 0.000 0.337 17 F C 0.251 176.111 175.800 0.099 0.000 1.112 17 F CA -0.144 57.964 58.000 0.181 0.000 1.192 17 F CB 1.022 40.123 39.000 0.169 0.000 1.185 17 F HN 0.701 9.065 8.300 0.299 0.116 0.552 18 D N 6.429 127.114 120.400 0.475 0.000 2.801 18 D HA 0.056 4.794 4.640 0.165 0.000 0.232 18 D C 0.954 177.369 176.300 0.192 0.000 1.128 18 D CA -1.062 53.084 54.000 0.244 0.000 1.003 18 D CB -1.648 39.269 40.800 0.195 0.000 1.110 18 D HN 0.365 9.167 8.370 0.719 0.000 0.477 19 V N -1.797 118.219 119.914 0.170 0.000 2.527 19 V HA -0.389 3.789 4.120 0.096 0.000 0.255 19 V C 1.283 177.422 176.094 0.075 0.000 1.081 19 V CA 3.402 65.766 62.300 0.107 0.000 1.092 19 V CB -0.850 31.029 31.823 0.092 0.000 0.673 19 V HN -0.170 8.066 8.190 0.197 0.073 0.470 20 N N 0.185 118.928 118.700 0.071 0.000 2.396 20 N HA -0.082 4.682 4.740 0.041 0.000 0.180 20 N C 0.123 175.659 175.510 0.045 0.000 1.028 20 N CA 1.947 55.026 53.050 0.049 0.000 0.893 20 N CB 0.429 38.940 38.487 0.041 0.000 0.967 20 N HN 0.005 8.390 8.380 0.084 0.045 0.440 21 N N -2.129 116.607 118.700 0.060 0.000 2.305 21 N HA 0.103 4.864 4.740 0.034 0.000 0.248 21 N C -0.800 174.743 175.510 0.056 0.000 1.290 21 N CA -0.245 52.835 53.050 0.050 0.000 0.873 21 N CB 1.763 40.280 38.487 0.049 0.000 1.261 21 N HN 0.134 8.378 8.380 0.082 0.185 0.504 22 L N 0.420 121.676 121.223 0.055 0.000 2.464 22 L HA -0.111 4.263 4.340 0.056 0.000 0.264 22 L C -0.524 176.343 176.870 -0.004 0.000 1.199 22 L CA 0.252 55.110 54.840 0.029 0.000 0.818 22 L CB 0.606 42.666 42.059 0.001 0.000 1.102 22 L HN -0.669 7.484 8.230 0.058 0.111 0.473 23 D N 0.707 121.089 120.400 -0.031 0.000 2.304 23 D HA 0.213 4.839 4.640 -0.023 0.000 0.250 23 D C -0.561 175.697 176.300 -0.070 0.000 1.107 23 D CA -1.977 51.998 54.000 -0.041 0.000 0.885 23 D CB 1.604 42.380 40.800 -0.039 0.000 1.192 23 D HN 0.092 8.438 8.370 -0.040 0.000 0.436 24 P HA -0.187 4.203 4.420 -0.051 0.000 0.222 24 P C 0.078 177.329 177.300 -0.081 0.000 1.142 24 P CA 2.041 65.108 63.100 -0.055 0.000 0.788 24 P CB 0.093 31.772 31.700 -0.035 0.000 0.767 25 D N -2.551 117.795 120.400 -0.091 0.000 2.146 25 D HA -0.219 4.368 4.640 -0.089 0.000 0.209 25 D C 1.753 177.942 176.300 -0.185 0.000 0.973 25 D CA 2.813 56.749 54.000 -0.106 0.000 0.860 25 D CB -0.319 40.434 40.800 -0.079 0.000 1.015 25 D HN -0.532 7.926 8.370 -0.078 -0.134 0.465 26 L N -3.736 117.342 121.223 -0.241 0.000 2.072 26 L HA -0.117 3.963 4.340 -0.433 0.000 0.205 26 L C 1.468 177.875 176.870 -0.771 0.000 1.079 26 L CA 3.041 57.602 54.840 -0.464 0.000 0.752 26 L CB -0.672 41.152 42.059 -0.390 0.000 0.906 26 L HN -0.578 7.545 8.230 -0.178 0.000 0.436 27 R N -1.681 118.552 120.500 -0.445 0.000 2.105 27 R HA -0.416 3.779 4.340 -0.242 0.000 0.239 27 R C 2.141 178.320 176.300 -0.202 0.000 1.135 27 R CA 2.835 58.773 56.100 -0.270 0.000 0.967 27 R CB -1.415 28.837 30.300 -0.080 0.000 0.861 27 R HN 0.602 8.699 8.270 -0.288 0.000 0.442 28 S N -0.673 114.918 115.700 -0.183 0.000 2.382 28 S HA -0.223 4.213 4.470 -0.057 0.000 0.228 28 S C 1.757 176.284 174.600 -0.122 0.000 1.027 28 S CA 2.893 61.028 58.200 -0.109 0.000 0.991 28 S CB -0.456 62.693 63.200 -0.085 0.000 0.823 28 S HN -0.713 7.471 8.310 -0.192 0.012 0.469 29 L N 1.996 123.078 121.223 -0.235 0.000 1.989 29 L HA -0.352 3.934 4.340 -0.089 0.000 0.211 29 L C 1.098 177.924 176.870 -0.073 0.000 1.071 29 L CA 3.288 58.016 54.840 -0.186 0.000 0.749 29 L CB -0.598 41.300 42.059 -0.268 0.000 0.890 29 L HN -0.784 7.149 8.230 -0.320 0.105 0.431 30 F N -2.674 117.259 119.950 -0.027 0.000 2.091 30 F HA -0.491 4.012 4.527 -0.039 0.000 0.299 30 F C 2.375 178.158 175.800 -0.029 0.000 1.103 30 F CA 2.574 60.553 58.000 -0.036 0.000 1.228 30 F CB -1.534 37.436 39.000 -0.050 0.000 0.984 30 F HN -0.432 7.455 8.300 -0.689 0.000 0.477 31 S N 0.010 115.800 115.700 0.151 0.000 2.368 31 S HA -0.356 4.166 4.470 0.085 0.000 0.225 31 S C 2.086 176.714 174.600 0.046 0.000 1.030 31 S CA 3.417 61.664 58.200 0.079 0.000 0.999 31 S CB -0.117 63.111 63.200 0.047 0.000 0.844 31 S HN -0.586 7.797 8.310 0.123 0.000 0.459 32 R N 0.600 121.116 120.500 0.027 0.000 2.096 32 R HA -0.261 4.086 4.340 0.011 0.000 0.235 32 R C 1.440 177.752 176.300 0.019 0.000 1.127 32 R CA 2.628 58.736 56.100 0.014 0.000 0.968 32 R CB -0.126 30.174 30.300 -0.001 0.000 0.861 32 R HN 0.088 8.183 8.270 0.016 0.184 0.440 33 A N -5.645 117.194 122.820 0.032 0.000 2.169 33 A HA -0.004 4.319 4.320 0.004 0.000 0.212 33 A C -0.525 177.071 177.584 0.019 0.000 1.153 33 A CA 0.508 52.556 52.037 0.017 0.000 0.756 33 A CB 0.620 19.624 19.000 0.006 0.000 0.813 33 A HN -0.100 7.976 8.150 0.052 0.106 0.471 34 G N -3.671 105.150 108.800 0.034 0.000 2.144 34 G HA2 -0.262 3.713 3.960 0.026 0.000 0.218 34 G HA3 -0.262 3.707 3.960 0.015 0.000 0.218 34 G C -0.324 174.592 174.900 0.027 0.000 0.988 34 G CA -0.207 44.909 45.100 0.025 0.000 0.659 34 G HN -0.742 7.397 8.290 0.048 0.180 0.522 35 I N 2.480 123.079 120.570 0.047 0.000 2.337 35 I HA -0.034 4.136 4.170 -0.000 0.000 0.291 35 I C -0.885 175.251 176.117 0.033 0.000 1.046 35 I CA 0.033 61.348 61.300 0.024 0.000 1.324 35 I CB -0.035 37.967 38.000 0.002 0.000 1.409 35 I HN 0.166 8.296 8.210 0.077 0.126 0.494 36 S N 6.437 122.143 115.700 0.010 0.000 2.632 36 S HA 0.112 4.602 4.470 0.033 0.000 0.271 36 S C 1.052 175.655 174.600 0.004 0.000 1.260 36 S CA -1.273 56.937 58.200 0.016 0.000 1.010 36 S CB 2.176 65.384 63.200 0.012 0.000 0.965 36 S HN 0.131 8.441 8.310 -0.000 0.000 0.534 37 E N 3.431 123.643 120.200 0.020 0.000 2.171 37 E HA -0.407 3.954 4.350 0.018 0.000 0.197 37 E C 1.215 177.823 176.600 0.014 0.000 0.997 37 E CA 3.946 60.359 56.400 0.022 0.000 0.810 37 E CB -0.396 29.325 29.700 0.035 0.000 0.738 37 E HN 0.716 9.094 8.360 0.029 0.000 0.467 38 A N -1.834 120.992 122.820 0.011 0.000 1.917 38 A HA -0.239 4.089 4.320 0.013 0.000 0.219 38 A C 1.855 179.443 177.584 0.006 0.000 1.182 38 A CA 2.743 54.785 52.037 0.010 0.000 0.633 38 A CB -0.588 18.416 19.000 0.007 0.000 0.819 38 A HN -0.591 7.537 8.150 0.011 0.029 0.448 39 Q N -3.419 116.377 119.800 -0.007 0.000 2.187 39 Q HA -0.179 4.161 4.340 -0.001 0.000 0.199 39 Q C 2.630 178.624 176.000 -0.011 0.000 0.957 39 Q CA 2.114 57.909 55.803 -0.014 0.000 0.857 39 Q CB 0.200 28.918 28.738 -0.033 0.000 0.929 39 Q HN -0.458 7.700 8.270 -0.011 0.105 0.453 40 L N -1.708 119.498 121.223 -0.029 0.000 2.275 40 L HA -0.188 4.154 4.340 0.005 0.000 0.215 40 L C 1.232 178.177 176.870 0.125 0.000 1.119 40 L CA 2.727 57.575 54.840 0.013 0.000 0.790 40 L CB -0.252 41.770 42.059 -0.061 0.000 0.919 40 L HN -0.487 7.619 8.230 -0.038 0.101 0.443 41 T N -7.916 106.679 114.554 0.069 0.000 3.060 41 T HA -0.010 4.475 4.350 0.079 -0.087 0.249 41 T C -0.833 173.885 174.700 0.030 0.000 1.079 41 T CA -0.257 61.878 62.100 0.057 0.000 1.013 41 T CB 0.482 69.372 68.868 0.037 0.000 0.975 41 T HN -0.331 7.791 8.240 0.040 0.142 0.518 42 D N 2.943 123.363 120.400 0.034 0.000 2.325 42 D HA -0.054 4.592 4.640 0.011 0.000 0.251 42 D C 0.486 176.807 176.300 0.034 0.000 1.196 42 D CA -0.138 53.876 54.000 0.023 0.000 0.866 42 D CB 1.306 42.119 40.800 0.021 0.000 1.101 42 D HN -0.901 7.311 8.370 0.038 0.181 0.476 43 A N 7.554 130.378 122.820 0.007 0.000 1.997 43 A HA -0.408 3.900 4.320 -0.020 0.000 0.221 43 A C 1.678 179.300 177.584 0.062 0.000 1.172 43 A CA 3.268 55.307 52.037 0.003 0.000 0.645 43 A CB -0.395 18.584 19.000 -0.034 0.000 0.813 43 A HN 0.667 8.812 8.150 -0.008 0.000 0.454 44 E N -2.344 117.885 120.200 0.049 0.000 2.016 44 E HA -0.173 4.213 4.350 0.060 0.000 0.190 44 E C 1.895 178.539 176.600 0.072 0.000 0.985 44 E CA 2.423 58.854 56.400 0.052 0.000 0.802 44 E CB -0.353 29.360 29.700 0.021 0.000 0.762 44 E HN -0.455 8.066 8.360 0.031 -0.143 0.448 45 T N 1.995 116.582 114.554 0.055 0.000 2.867 45 T HA -0.333 4.040 4.350 0.039 0.000 0.268 45 T C 2.320 177.080 174.700 0.100 0.000 1.057 45 T CA 3.635 65.766 62.100 0.051 0.000 1.136 45 T CB -0.325 68.554 68.868 0.018 0.000 0.874 45 T HN -0.639 7.780 8.240 0.041 -0.154 0.466 46 S N 1.383 117.170 115.700 0.144 0.000 2.370 46 S HA -0.341 4.269 4.470 0.232 0.000 0.226 46 S C 1.372 176.168 174.600 0.327 0.000 1.033 46 S CA 3.782 62.124 58.200 0.237 0.000 1.011 46 S CB -0.290 63.059 63.200 0.249 0.000 0.852 46 S HN 0.805 9.049 8.310 0.115 0.135 0.457 47 K N 1.277 121.907 120.400 0.385 0.000 1.985 47 K HA -0.237 4.527 4.320 0.739 0.000 0.210 47 K C 2.191 178.956 176.600 0.275 0.000 1.047 47 K CA 2.527 59.114 56.287 0.500 0.000 0.932 47 K CB -0.394 32.336 32.500 0.383 0.000 0.716 47 K HN -0.819 7.603 8.250 0.296 0.006 0.439 48 L N -4.367 116.941 121.223 0.142 0.000 2.131 48 L HA -0.153 4.190 4.340 0.006 0.000 0.210 48 L C 2.241 179.150 176.870 0.064 0.000 1.092 48 L CA 3.132 58.003 54.840 0.052 0.000 0.759 48 L CB -0.601 41.480 42.059 0.036 0.000 0.903 48 L HN -0.845 7.472 8.230 0.144 0.000 0.435 49 I N -0.275 120.369 120.570 0.123 0.000 2.110 49 I HA -0.506 3.752 4.170 0.146 0.000 0.236 49 I C 2.286 178.599 176.117 0.327 0.000 1.068 49 I CA 4.255 65.665 61.300 0.183 0.000 1.333 49 I CB -0.157 37.897 38.000 0.089 0.000 1.054 49 I HN 0.038 8.231 8.210 0.142 0.103 0.402 50 Y N -0.772 119.609 120.300 0.135 0.000 2.193 50 Y HA -0.523 4.361 4.550 0.558 0.000 0.285 50 Y C 2.023 177.898 175.900 -0.042 0.000 1.166 50 Y CA 2.477 60.607 58.100 0.050 0.000 1.181 50 Y CB -1.298 36.640 38.460 -0.870 0.000 0.976 50 Y HN 0.116 8.617 8.280 0.370 0.000 0.520 51 D N 0.512 120.345 120.400 -0.944 0.000 2.190 51 D HA -0.372 3.605 4.640 -1.104 0.000 0.200 51 D C 1.646 177.795 176.300 -0.252 0.000 0.992 51 D CA 3.436 56.966 54.000 -0.783 0.000 0.854 51 D CB -0.670 39.810 40.800 -0.532 0.000 0.936 51 D HN -0.161 7.735 8.370 -0.773 0.010 0.462 52 F N 0.088 119.943 119.950 -0.158 0.000 2.216 52 F HA -0.185 4.467 4.527 -0.058 -0.160 0.300 52 F C 1.412 177.203 175.800 -0.015 0.000 1.085 52 F CA 2.568 60.544 58.000 -0.040 0.000 1.326 52 F CB 0.282 39.311 39.000 0.048 0.000 1.027 52 F HN -0.291 7.949 8.300 0.140 0.144 0.497 53 I N -2.712 117.847 120.570 -0.018 0.000 2.493 53 I HA -0.523 3.544 4.170 -0.172 0.000 0.254 53 I C 1.479 177.495 176.117 -0.168 0.000 1.160 53 I CA 3.158 64.412 61.300 -0.077 0.000 1.445 53 I CB -0.520 37.568 38.000 0.147 0.000 1.086 53 I HN 0.054 8.190 8.210 0.135 0.155 0.433 54 E N 0.156 120.239 120.200 -0.195 0.000 2.152 54 E HA -0.289 4.052 4.350 -0.123 -0.065 0.192 54 E C 2.351 178.840 176.600 -0.185 0.000 0.983 54 E CA 3.208 59.502 56.400 -0.177 0.000 0.818 54 E CB -0.264 29.306 29.700 -0.218 0.000 0.758 54 E HN -0.320 7.754 8.360 -0.224 0.152 0.467 55 D N -0.150 120.102 120.400 -0.247 0.000 2.219 55 D HA -0.185 4.361 4.640 -0.158 0.000 0.205 55 D C 1.667 177.808 176.300 -0.265 0.000 0.970 55 D CA 2.416 56.276 54.000 -0.233 0.000 0.851 55 D CB -0.534 40.128 40.800 -0.230 0.000 0.943 55 D HN -0.461 7.638 8.370 -0.282 0.101 0.488 56 Q N -2.080 117.507 119.800 -0.356 0.000 2.451 56 Q HA -0.028 4.157 4.340 -0.259 0.000 0.206 56 Q C 0.475 176.380 176.000 -0.159 0.000 0.947 56 Q CA 0.385 56.016 55.803 -0.286 0.000 0.937 56 Q CB 0.774 29.300 28.738 -0.352 0.000 1.025 56 Q HN -0.492 7.388 8.270 -0.420 0.139 0.511 57 G N -3.277 105.444 108.800 -0.132 0.000 2.145 57 G HA2 -0.216 3.703 3.960 -0.068 0.000 0.145 57 G HA3 -0.216 3.704 3.960 -0.065 0.000 0.145 57 G C -0.907 173.962 174.900 -0.050 0.000 1.017 57 G CA -0.540 44.514 45.100 -0.077 0.000 0.682 57 G HN -0.610 7.394 8.290 -0.157 0.192 0.504 58 G N -1.653 107.111 108.800 -0.060 0.000 2.795 58 G HA2 -0.401 3.552 3.960 -0.016 0.000 0.664 58 G HA3 -0.401 3.565 3.960 0.010 0.000 0.664 58 G C -0.133 174.777 174.900 0.015 0.000 1.381 58 G CA -0.504 44.589 45.100 -0.012 0.000 0.853 58 G HN -0.372 7.689 8.290 -0.101 0.168 0.545 59 L N 0.114 121.381 121.223 0.073 0.000 2.051 59 L HA -0.376 4.017 4.340 0.089 0.000 0.214 59 L C 0.907 177.807 176.870 0.049 0.000 1.076 59 L CA 3.385 58.279 54.840 0.091 0.000 0.758 59 L CB -0.088 42.062 42.059 0.153 0.000 0.890 59 L HN -0.110 8.179 8.230 0.098 0.000 0.433 60 E N -2.048 118.183 120.200 0.051 0.000 2.153 60 E HA -0.396 3.975 4.350 0.034 0.000 0.194 60 E C 1.987 178.591 176.600 0.006 0.000 0.988 60 E CA 2.887 59.307 56.400 0.034 0.000 0.811 60 E CB -0.771 28.956 29.700 0.044 0.000 0.746 60 E HN 0.324 8.716 8.360 0.068 0.010 0.466 61 A N -0.529 122.287 122.820 -0.007 0.000 1.929 61 A HA -0.147 4.159 4.320 -0.023 0.000 0.216 61 A C 1.725 179.284 177.584 -0.042 0.000 1.176 61 A CA 2.632 54.651 52.037 -0.030 0.000 0.628 61 A CB -0.322 18.649 19.000 -0.049 0.000 0.816 61 A HN -0.315 7.708 8.150 -0.002 0.126 0.444 62 V N 0.003 119.891 119.914 -0.044 0.000 2.229 62 V HA -0.642 3.438 4.120 -0.066 0.000 0.243 62 V C 1.691 177.757 176.094 -0.048 0.000 1.042 62 V CA 4.835 67.102 62.300 -0.055 0.000 1.000 62 V CB -0.281 31.509 31.823 -0.055 0.000 0.637 62 V HN -0.235 7.936 8.190 -0.033 0.000 0.446 63 R N -2.295 118.181 120.500 -0.041 0.000 2.117 63 R HA -0.444 3.918 4.340 -0.053 -0.054 0.243 63 R C 2.598 178.881 176.300 -0.029 0.000 1.143 63 R CA 3.388 59.465 56.100 -0.039 0.000 0.968 63 R CB -1.101 29.184 30.300 -0.026 0.000 0.863 63 R HN -0.516 7.736 8.270 -0.030 0.000 0.444 64 Q N -1.185 118.602 119.800 -0.022 0.000 2.020 64 Q HA -0.383 3.948 4.340 -0.015 0.000 0.202 64 Q C 2.339 178.326 176.000 -0.022 0.000 0.982 64 Q CA 3.348 59.140 55.803 -0.018 0.000 0.838 64 Q CB 0.039 28.768 28.738 -0.014 0.000 0.899 64 Q HN -0.327 7.918 8.270 -0.020 0.013 0.423 65 E N 0.368 120.552 120.200 -0.028 0.000 2.150 65 E HA -0.261 4.076 4.350 -0.023 0.000 0.193 65 E C 2.336 178.921 176.600 -0.025 0.000 0.985 65 E CA 2.594 58.978 56.400 -0.027 0.000 0.814 65 E CB -0.820 28.860 29.700 -0.034 0.000 0.752 65 E HN 0.312 8.465 8.360 -0.032 0.188 0.466 66 M N -0.703 118.879 119.600 -0.031 0.000 2.279 66 M HA -0.333 4.130 4.480 -0.028 0.000 0.264 66 M C 1.638 177.922 176.300 -0.026 0.000 1.062 66 M CA 2.755 58.036 55.300 -0.032 0.000 1.099 66 M CB -0.620 31.951 32.600 -0.049 0.000 1.394 66 M HN 0.548 8.689 8.290 -0.036 0.128 0.426 67 R N -3.601 116.885 120.500 -0.024 0.000 2.075 67 R HA -0.265 4.063 4.340 -0.019 0.000 0.226 67 R C 1.805 178.096 176.300 -0.015 0.000 1.114 67 R CA 2.222 58.310 56.100 -0.019 0.000 0.972 67 R CB -0.145 30.145 30.300 -0.017 0.000 0.869 67 R HN -0.655 7.459 8.270 -0.025 0.141 0.437 68 R N -3.541 116.950 120.500 -0.015 0.000 2.115 68 R HA -0.186 4.147 4.340 -0.012 0.000 0.226 68 R C 2.139 178.432 176.300 -0.012 0.000 1.100 68 R CA 2.398 58.490 56.100 -0.013 0.000 0.980 68 R CB -0.125 30.167 30.300 -0.013 0.000 0.875 68 R HN -0.642 7.534 8.270 -0.017 0.083 0.445 69 Q N -3.502 116.291 119.800 -0.013 0.000 2.331 69 Q HA -0.010 4.324 4.340 -0.009 0.000 0.203 69 Q C 0.501 176.495 176.000 -0.011 0.000 0.944 69 Q CA 1.100 56.897 55.803 -0.011 0.000 0.892 69 Q CB 1.495 30.227 28.738 -0.009 0.000 0.983 69 Q HN 0.112 8.245 8.270 -0.015 0.128 0.482 70 G N -2.069 106.723 108.800 -0.013 0.000 2.428 70 G HA2 0.246 4.199 3.960 -0.012 0.000 0.320 70 G HA3 0.246 4.253 3.960 -0.016 -0.057 0.320 70 G C -0.445 174.448 174.900 -0.011 0.000 1.098 70 G CA -1.354 43.738 45.100 -0.013 0.000 0.984 70 G HN -0.755 7.376 8.290 -0.015 0.150 0.444 71 G N 6.768 115.562 108.800 -0.009 0.000 2.996 71 G HA2 -0.282 3.673 3.960 -0.008 0.000 0.201 71 G HA3 -0.282 3.673 3.960 -0.007 0.000 0.201 71 G C -0.086 174.809 174.900 -0.008 0.000 1.415 71 G CA 1.225 46.320 45.100 -0.008 0.000 0.789 71 G HN -0.275 8.010 8.290 -0.009 0.000 0.722 72 S N 1.414 117.110 115.700 -0.008 0.000 2.386 72 S HA 0.014 4.479 4.470 -0.008 0.000 0.152 72 S C -0.244 174.351 174.600 -0.008 0.000 1.511 72 S CA 0.041 58.236 58.200 -0.008 0.000 1.246 72 S CB -0.020 63.176 63.200 -0.006 0.000 1.338 72 S HN -0.457 7.848 8.310 -0.007 0.000 0.409 73 G N 3.981 112.776 108.800 -0.009 0.000 3.265 73 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.488 73 G HA3 -0.228 3.728 3.960 -0.008 0.000 0.488 73 G C 0.255 175.151 174.900 -0.008 0.000 0.742 73 G CA -0.183 44.912 45.100 -0.009 0.000 0.841 73 G HN -0.337 7.947 8.290 -0.010 0.000 0.457 74 G N 2.282 111.077 108.800 -0.008 0.000 2.336 74 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.233 74 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.233 74 G C -0.689 174.207 174.900 -0.007 0.000 1.053 74 G CA -0.161 44.935 45.100 -0.007 0.000 0.625 74 G HN 0.015 8.299 8.290 -0.010 0.000 0.511 75 S N 1.171 116.867 115.700 -0.007 0.000 2.699 75 S HA 0.121 4.587 4.470 -0.006 0.000 0.251 75 S C -0.882 173.713 174.600 -0.008 0.000 1.179 75 S CA 0.062 58.258 58.200 -0.007 0.000 1.200 75 S CB -0.313 62.884 63.200 -0.006 0.000 0.848 75 S HN 0.141 8.341 8.310 -0.007 0.105 0.472 76 Q N 1.274 121.068 119.800 -0.009 0.000 2.313 76 Q HA -0.039 4.293 4.340 -0.012 0.000 0.266 76 Q C -0.916 175.079 176.000 -0.009 0.000 0.989 76 Q CA -0.416 55.381 55.803 -0.011 0.000 0.890 76 Q CB 0.426 29.155 28.738 -0.014 0.000 1.200 76 Q HN -0.330 7.831 8.270 -0.009 0.103 0.396 77 S N 5.995 121.690 115.700 -0.008 0.000 2.456 77 S HA 0.264 4.811 4.470 -0.005 -0.080 0.316 77 S C -0.718 173.880 174.600 -0.003 0.000 1.089 77 S CA -1.061 57.135 58.200 -0.005 0.000 1.101 77 S CB 1.389 64.587 63.200 -0.004 0.000 0.995 77 S HN -0.166 8.138 8.310 -0.010 0.000 0.468 78 S N 2.411 118.110 115.700 -0.001 0.000 2.535 78 S HA -0.031 4.442 4.470 0.004 0.000 0.214 78 S C 0.015 174.620 174.600 0.008 0.000 0.980 78 S CA 0.689 58.891 58.200 0.003 0.000 0.907 78 S CB 0.933 64.134 63.200 0.002 0.000 0.790 78 S HN 0.259 8.568 8.310 -0.002 0.000 0.510 79 E N 1.362 121.565 120.200 0.004 0.000 2.081 79 E HA -0.161 4.191 4.350 0.003 0.000 0.270 79 E C -0.164 176.441 176.600 0.008 0.000 1.180 79 E CA 0.455 56.858 56.400 0.004 0.000 0.926 79 E CB -1.176 28.524 29.700 -0.001 0.000 1.035 79 E HN -0.514 7.797 8.360 0.002 0.050 0.418 80 G N 4.305 113.115 108.800 0.016 0.000 1.701 80 G HA2 -0.236 3.734 3.960 0.017 0.000 0.057 80 G HA3 -0.236 3.737 3.960 0.022 0.000 0.057 80 G C -0.705 174.232 174.900 0.062 0.000 1.314 80 G CA 0.130 45.246 45.100 0.026 0.000 1.162 80 G HN -0.361 7.938 8.290 0.016 0.000 0.358 81 L N 2.162 123.434 121.223 0.082 0.000 2.046 81 L HA -0.214 4.253 4.340 0.212 0.000 0.208 81 L C 1.499 178.505 176.870 0.226 0.000 1.077 81 L CA 2.801 57.747 54.840 0.176 0.000 0.747 81 L CB -0.281 41.855 42.059 0.129 0.000 0.896 81 L HN -0.056 8.206 8.230 0.054 0.000 0.432 82 V N -0.993 118.985 119.914 0.106 0.000 2.594 82 V HA -0.430 3.719 4.120 0.049 0.000 0.253 82 V C 2.179 178.278 176.094 0.009 0.000 1.069 82 V CA 3.201 65.530 62.300 0.048 0.000 1.082 82 V CB -0.788 31.049 31.823 0.023 0.000 0.680 82 V HN -0.500 7.735 8.190 0.075 0.000 0.469 83 G N -1.727 107.088 108.800 0.024 0.000 2.408 83 G HA2 -0.283 3.670 3.960 -0.012 0.000 0.217 83 G HA3 -0.283 3.672 3.960 -0.009 0.000 0.217 83 G C 0.360 175.253 174.900 -0.012 0.000 1.150 83 G CA 1.950 47.047 45.100 -0.004 0.000 0.776 83 G HN -0.576 7.605 8.290 0.043 0.135 0.542 84 A N 1.830 124.678 122.820 0.048 0.000 1.877 84 A HA -0.300 4.064 4.320 0.073 0.000 0.216 84 A C 1.567 179.065 177.584 -0.142 0.000 1.186 84 A CA 2.668 54.761 52.037 0.094 0.000 0.620 84 A CB -0.542 18.701 19.000 0.405 0.000 0.822 84 A HN -0.848 7.277 8.150 0.109 0.090 0.443 85 L N -0.597 120.295 121.223 -0.551 0.000 2.013 85 L HA -0.401 3.199 4.340 -1.234 0.000 0.212 85 L C 1.850 178.550 176.870 -0.283 0.000 1.073 85 L CA 3.155 57.510 54.840 -0.807 0.000 0.753 85 L CB -0.436 41.201 42.059 -0.702 0.000 0.890 85 L HN -0.717 7.286 8.230 -0.378 0.000 0.432 86 M N -4.641 114.881 119.600 -0.131 0.000 2.195 86 M HA -0.483 3.972 4.480 -0.041 0.000 0.260 86 M C 2.419 178.743 176.300 0.041 0.000 1.066 86 M CA 3.956 59.239 55.300 -0.029 0.000 1.089 86 M CB -0.451 32.153 32.600 0.006 0.000 1.377 86 M HN -0.523 7.689 8.290 -0.129 0.000 0.411 87 H N -0.213 118.804 119.070 -0.088 0.000 2.403 87 H HA -0.112 4.422 4.556 -0.037 0.000 0.298 87 H C 2.176 177.469 175.328 -0.059 0.000 1.059 87 H CA 3.556 59.573 56.048 -0.052 0.000 1.363 87 H CB 0.093 29.841 29.762 -0.023 0.000 1.410 87 H HN -0.536 7.646 8.280 0.088 0.150 0.528 88 V N 0.651 120.557 119.914 -0.014 0.000 2.332 88 V HA -0.557 3.551 4.120 -0.020 0.000 0.248 88 V C 1.876 177.927 176.094 -0.072 0.000 1.055 88 V CA 4.625 66.892 62.300 -0.056 0.000 1.038 88 V CB -0.376 31.378 31.823 -0.115 0.000 0.651 88 V HN 0.046 8.117 8.190 -0.041 0.094 0.450 89 M N -2.470 117.082 119.600 -0.080 0.000 2.159 89 M HA -0.382 4.065 4.480 -0.056 0.000 0.263 89 M C 2.229 178.490 176.300 -0.066 0.000 1.063 89 M CA 3.256 58.518 55.300 -0.063 0.000 1.110 89 M CB -0.849 31.719 32.600 -0.054 0.000 1.374 89 M HN -0.015 8.209 8.290 -0.092 0.010 0.411 90 Q N -2.648 117.099 119.800 -0.088 0.000 2.297 90 Q HA -0.286 4.006 4.340 -0.080 0.000 0.208 90 Q C 2.273 178.200 176.000 -0.121 0.000 0.981 90 Q CA 2.771 58.504 55.803 -0.117 0.000 0.876 90 Q CB -0.813 27.806 28.738 -0.199 0.000 0.921 90 Q HN -0.351 7.761 8.270 -0.085 0.107 0.446 91 K N 0.166 120.498 120.400 -0.114 0.000 1.984 91 K HA -0.239 4.020 4.320 -0.101 0.000 0.209 91 K C 2.235 178.797 176.600 -0.063 0.000 1.046 91 K CA 2.799 59.033 56.287 -0.088 0.000 0.934 91 K CB -0.227 32.233 32.500 -0.066 0.000 0.717 91 K HN -0.425 7.583 8.250 -0.110 0.175 0.438 92 R N -1.816 118.652 120.500 -0.054 0.000 2.148 92 R HA -0.131 4.177 4.340 -0.053 0.000 0.227 92 R C 2.837 179.112 176.300 -0.041 0.000 1.103 92 R CA 2.364 58.436 56.100 -0.047 0.000 0.983 92 R CB -0.087 30.191 30.300 -0.037 0.000 0.874 92 R HN -0.577 7.661 8.270 -0.053 0.000 0.451 93 S N 0.695 116.370 115.700 -0.042 0.000 2.406 93 S HA -0.120 4.336 4.470 -0.024 0.000 0.228 93 S C 0.971 175.553 174.600 -0.030 0.000 1.020 93 S CA 2.652 60.833 58.200 -0.032 0.000 0.965 93 S CB 0.221 63.401 63.200 -0.034 0.000 0.798 93 S HN -0.013 8.152 8.310 -0.050 0.114 0.488 94 R N -1.203 119.272 120.500 -0.041 0.000 2.613 94 R HA 0.187 4.513 4.340 -0.024 0.000 0.361 94 R C -1.453 174.827 176.300 -0.033 0.000 1.072 94 R CA -1.229 54.850 56.100 -0.035 0.000 1.089 94 R CB 0.036 30.308 30.300 -0.047 0.000 1.343 94 R HN -0.650 7.459 8.270 -0.053 0.129 0.571 95 A N 0.754 123.552 122.820 -0.036 0.000 2.425 95 A HA -0.052 4.245 4.320 -0.038 0.000 0.249 95 A C 0.038 177.609 177.584 -0.021 0.000 1.084 95 A CA 0.277 52.290 52.037 -0.040 0.000 0.781 95 A CB 0.706 19.667 19.000 -0.064 0.000 1.019 95 A HN -0.781 7.161 8.150 -0.038 0.185 0.490 96 I N 2.633 123.196 120.570 -0.012 0.000 2.347 96 I HA 0.051 4.244 4.170 0.038 0.000 0.283 96 I C -0.913 175.233 176.117 0.048 0.000 1.058 96 I CA -2.063 59.251 61.300 0.023 0.000 1.202 96 I CB 0.079 38.091 38.000 0.020 0.000 1.386 96 I HN -0.041 8.157 8.210 -0.020 0.000 0.475 97 H N 8.766 127.836 119.070 -0.000 0.000 3.392 97 H HA -0.212 4.346 4.556 0.004 0.000 0.212 97 H C -0.228 175.102 175.328 0.003 0.000 0.853 97 H CA 0.725 56.774 56.048 0.002 0.000 1.357 97 H CB -0.054 29.709 29.762 0.002 0.000 1.549 97 H HN 0.315 8.681 8.280 0.144 0.000 0.521 98 S N 5.445 121.217 115.700 0.121 0.000 2.400 98 S HA 0.071 4.588 4.470 0.078 0.000 0.295 98 S C -0.597 174.067 174.600 0.107 0.000 1.113 98 S CA -0.184 58.069 58.200 0.087 0.000 1.064 98 S CB 0.639 63.864 63.200 0.041 0.000 0.990 98 S HN -0.077 8.259 8.310 0.043 0.000 0.502 99 S N 7.270 123.025 115.700 0.091 0.000 2.566 99 S HA 0.031 4.556 4.470 0.091 0.000 0.277 99 S C 0.047 174.672 174.600 0.041 0.000 1.150 99 S CA 0.191 58.431 58.200 0.068 0.000 1.032 99 S CB 0.742 63.963 63.200 0.034 0.000 1.157 99 S HN -0.102 8.253 8.310 0.075 0.000 0.507 100 D N -0.803 119.614 120.400 0.028 0.000 2.907 100 D HA -0.189 4.460 4.640 0.015 0.000 0.226 100 D C -2.158 174.155 176.300 0.022 0.000 1.141 100 D CA 1.114 55.126 54.000 0.020 0.000 0.779 100 D CB -0.993 39.817 40.800 0.017 0.000 1.095 100 D HN 0.255 8.639 8.370 0.024 0.000 0.430 101 E N -2.642 117.574 120.200 0.027 0.000 2.404 101 E HA 0.231 4.593 4.350 0.020 0.000 0.298 101 E C -1.352 175.264 176.600 0.027 0.000 0.908 101 E CA -1.109 55.306 56.400 0.025 0.000 0.808 101 E CB 1.182 30.898 29.700 0.027 0.000 1.380 101 E HN -0.370 7.987 8.360 0.032 0.022 0.392 102 G N 5.000 113.813 108.800 0.021 0.000 3.226 102 G HA2 0.100 4.075 3.960 0.025 0.000 0.175 102 G HA3 0.100 4.072 3.960 0.020 0.000 0.175 102 G C -1.052 173.858 174.900 0.017 0.000 1.509 102 G CA 0.579 45.692 45.100 0.021 0.000 1.046 102 G HN 0.296 8.597 8.290 0.018 0.000 0.768 103 E N 2.621 122.829 120.200 0.013 0.000 1.993 103 E HA 0.167 4.524 4.350 0.012 0.000 0.271 103 E C -1.307 175.299 176.600 0.010 0.000 1.008 103 E CA 0.377 56.783 56.400 0.011 0.000 0.814 103 E CB -0.077 29.628 29.700 0.008 0.000 1.098 103 E HN 0.131 8.498 8.360 0.013 0.000 0.407 104 D N 2.745 123.151 120.400 0.010 0.000 3.888 104 D HA 0.048 4.693 4.640 0.008 0.000 0.271 104 D C -1.096 175.209 176.300 0.009 0.000 1.399 104 D CA 0.486 54.491 54.000 0.009 0.000 0.775 104 D CB 1.047 41.852 40.800 0.009 0.000 1.356 104 D HN 0.219 8.596 8.370 0.011 0.000 0.753 105 Q N 0.274 120.079 119.800 0.009 0.000 2.641 105 Q HA 0.081 4.427 4.340 0.010 0.000 0.225 105 Q C -0.825 175.180 176.000 0.008 0.000 1.309 105 Q CA -0.412 55.397 55.803 0.009 0.000 0.935 105 Q CB -1.671 27.073 28.738 0.010 0.000 1.557 105 Q HN 0.025 8.300 8.270 0.009 0.000 0.563 106 A N 3.309 126.134 122.820 0.008 0.000 2.539 106 A HA 0.046 4.370 4.320 0.006 0.000 0.306 106 A C -0.008 177.580 177.584 0.007 0.000 1.392 106 A CA 0.141 52.182 52.037 0.007 0.000 1.060 106 A CB -0.573 18.431 19.000 0.006 0.000 1.134 106 A HN 0.080 8.210 8.150 0.008 0.025 0.542 107 G N 0.000 108.804 108.800 0.006 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 107 G CA 0.000 45.104 45.100 0.006 0.000 0.502 107 G HN 0.000 8.294 8.290 0.006 0.000 0.925