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 1op1_1_A DATA FIRST_RESID 17 DATA SEQUENCE GEEFRMEKLN QLWEKAQRLH LPPVRLAELH ADLKIQERDE LAWKKLKLDG DATA SEQUENCE LDEDGEKEAR LIRNLNVILA KYGLDGKKDA RQ 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 17 G C 0.000 174.883 174.900 -0.028 0.000 0.946 17 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 18 E N 1.734 121.918 120.200 -0.027 0.000 2.259 18 E HA 0.076 4.418 4.350 -0.013 0.000 0.281 18 E C 0.131 176.635 176.600 -0.160 0.000 1.037 18 E CA -0.124 56.254 56.400 -0.037 0.000 0.854 18 E CB 0.740 30.448 29.700 0.014 0.000 1.051 18 E HN -0.399 7.952 8.360 -0.015 0.000 0.409 19 E N 2.363 122.384 120.200 -0.298 0.000 2.164 19 E HA -0.356 3.647 4.350 -0.579 0.000 0.206 19 E C -0.626 175.340 176.600 -1.058 0.000 1.032 19 E CA 1.883 57.797 56.400 -0.809 0.000 0.832 19 E CB 0.159 29.064 29.700 -1.325 0.000 0.742 19 E HN 0.537 8.805 8.360 -0.155 0.000 0.460 20 F N -4.660 115.261 119.950 -0.048 0.000 3.141 20 F HA 0.328 4.818 4.527 -0.061 0.000 0.346 20 F C -0.961 174.836 175.800 -0.006 0.000 1.368 20 F CA -2.140 55.832 58.000 -0.047 0.000 1.063 20 F CB 2.508 41.469 39.000 -0.065 0.000 1.593 20 F HN -0.621 7.491 8.300 -0.290 0.014 0.482 21 R N -3.367 117.281 120.500 0.246 0.000 2.541 21 R HA 0.241 4.647 4.340 0.111 0.000 0.332 21 R C -1.006 175.371 176.300 0.127 0.000 0.951 21 R CA -0.656 55.526 56.100 0.136 0.000 1.136 21 R CB 1.699 32.058 30.300 0.098 0.000 1.449 21 R HN 0.102 8.551 8.270 0.299 0.000 0.531 22 M N -0.805 118.884 119.600 0.147 0.000 2.423 22 M HA 0.248 4.788 4.480 0.099 0.000 0.335 22 M C 0.633 177.002 176.300 0.116 0.000 1.177 22 M CA -2.369 52.995 55.300 0.107 0.000 1.038 22 M CB 1.050 33.690 32.600 0.067 0.000 1.641 22 M HN -0.508 7.901 8.290 0.199 0.000 0.455 23 E N 4.086 124.340 120.200 0.091 0.000 2.107 23 E HA -0.429 3.984 4.350 0.104 0.000 0.191 23 E C 1.870 178.521 176.600 0.084 0.000 0.982 23 E CA 4.041 60.494 56.400 0.089 0.000 0.809 23 E CB -0.230 29.510 29.700 0.067 0.000 0.756 23 E HN 0.679 9.088 8.360 0.081 0.000 0.459 24 K N 0.160 120.593 120.400 0.055 0.000 2.032 24 K HA -0.228 4.113 4.320 0.036 0.000 0.209 24 K C 2.042 178.674 176.600 0.053 0.000 1.048 24 K CA 2.868 59.175 56.287 0.033 0.000 0.927 24 K CB -0.740 31.753 32.500 -0.012 0.000 0.712 24 K HN 0.043 8.321 8.250 0.047 0.000 0.441 25 L N -0.531 120.718 121.223 0.044 0.000 2.005 25 L HA -0.325 4.008 4.340 -0.012 0.000 0.207 25 L C 2.221 179.270 176.870 0.299 0.000 1.072 25 L CA 3.313 58.181 54.840 0.046 0.000 0.744 25 L CB -0.332 41.618 42.059 -0.182 0.000 0.895 25 L HN -0.202 8.046 8.230 0.030 0.000 0.433 26 N N -1.360 117.543 118.700 0.339 0.000 2.205 26 N HA -0.344 4.703 4.740 0.512 0.000 0.186 26 N C 2.863 178.540 175.510 0.278 0.000 1.015 26 N CA 2.948 56.218 53.050 0.367 0.000 0.862 26 N CB -0.881 37.752 38.487 0.243 0.000 0.986 26 N HN -0.054 8.484 8.380 0.263 0.000 0.429 27 Q N 0.261 120.174 119.800 0.188 0.000 2.020 27 Q HA -0.209 4.195 4.340 0.107 0.000 0.198 27 Q C 2.437 178.515 176.000 0.131 0.000 0.974 27 Q CA 3.434 59.312 55.803 0.125 0.000 0.829 27 Q CB 0.300 29.087 28.738 0.082 0.000 0.894 27 Q HN 0.201 8.355 8.270 0.167 0.216 0.433 28 L N -0.158 121.154 121.223 0.148 0.000 2.046 28 L HA -0.363 4.030 4.340 0.089 0.000 0.208 28 L C 1.986 178.986 176.870 0.218 0.000 1.077 28 L CA 3.621 58.545 54.840 0.140 0.000 0.747 28 L CB -0.204 41.926 42.059 0.118 0.000 0.896 28 L HN -0.057 8.258 8.230 0.142 0.000 0.432 29 W N -0.852 120.513 121.300 0.108 0.000 2.329 29 W HA -0.578 4.159 4.660 0.128 0.000 0.324 29 W C 1.394 177.954 176.519 0.069 0.000 1.222 29 W CA 2.998 60.427 57.345 0.140 0.000 1.270 29 W CB 0.273 29.893 29.460 0.267 0.000 1.167 29 W HN 0.558 9.019 8.180 0.467 0.000 0.467 30 E N -1.791 118.407 120.200 -0.003 0.000 2.147 30 E HA -0.565 3.575 4.350 -0.351 0.000 0.199 30 E C 2.565 179.062 176.600 -0.171 0.000 1.005 30 E CA 3.355 59.652 56.400 -0.171 0.000 0.810 30 E CB -0.413 29.281 29.700 -0.011 0.000 0.736 30 E HN -0.248 8.267 8.360 0.259 0.000 0.460 31 K N -0.956 119.401 120.400 -0.073 0.000 2.009 31 K HA -0.346 3.947 4.320 -0.045 0.000 0.210 31 K C 2.161 178.693 176.600 -0.114 0.000 1.049 31 K CA 3.164 59.417 56.287 -0.057 0.000 0.929 31 K CB -0.031 32.467 32.500 -0.003 0.000 0.714 31 K HN -0.228 7.919 8.250 0.001 0.104 0.440 32 A N -1.240 121.486 122.820 -0.156 0.000 1.851 32 A HA -0.342 3.907 4.320 -0.118 0.000 0.216 32 A C 2.230 179.612 177.584 -0.337 0.000 1.195 32 A CA 3.185 55.097 52.037 -0.209 0.000 0.622 32 A CB -0.971 17.902 19.000 -0.212 0.000 0.831 32 A HN -0.117 7.967 8.150 -0.109 0.000 0.444 33 Q N -3.011 116.419 119.800 -0.617 0.000 2.242 33 Q HA -0.476 3.444 4.340 -0.700 0.000 0.211 33 Q C 2.922 178.720 176.000 -0.336 0.000 0.992 33 Q CA 2.864 58.279 55.803 -0.647 0.000 0.889 33 Q CB -0.222 28.046 28.738 -0.784 0.000 0.913 33 Q HN -0.143 7.633 8.270 -0.822 0.000 0.422 34 R N -1.397 119.000 120.500 -0.171 0.000 2.062 34 R HA -0.198 4.202 4.340 0.101 0.000 0.229 34 R C 2.098 178.466 176.300 0.112 0.000 1.128 34 R CA 1.766 57.878 56.100 0.020 0.000 0.960 34 R CB -0.227 30.059 30.300 -0.023 0.000 0.855 34 R HN -0.280 7.714 8.270 -0.225 0.141 0.432 35 L N -3.952 117.282 121.223 0.018 0.000 2.549 35 L HA -0.176 4.185 4.340 0.035 0.000 0.229 35 L C -0.341 176.596 176.870 0.112 0.000 1.158 35 L CA 0.862 55.725 54.840 0.038 0.000 0.842 35 L CB -0.157 41.902 42.059 0.001 0.000 0.952 35 L HN -0.300 7.817 8.230 -0.049 0.084 0.452 36 H N -2.910 116.092 119.070 -0.114 0.000 2.861 36 H HA -0.336 4.192 4.556 -0.136 -0.053 0.319 36 H C -1.249 174.034 175.328 -0.075 0.000 0.994 36 H CA 0.074 56.059 56.048 -0.104 0.000 1.032 36 H CB -2.255 27.463 29.762 -0.074 0.000 1.615 36 H HN -0.338 7.821 8.280 0.025 0.137 0.357 37 L N 3.745 124.935 121.223 -0.056 0.000 2.357 37 L HA 0.291 4.642 4.340 0.018 0.000 0.273 37 L C -1.580 175.283 176.870 -0.011 0.000 1.080 37 L CA -2.973 51.857 54.840 -0.017 0.000 0.803 37 L CB 0.084 42.124 42.059 -0.031 0.000 1.174 37 L HN -0.238 7.897 8.230 -0.157 0.000 0.443 38 P HA 0.105 4.538 4.420 0.021 0.000 0.269 38 P C -0.833 176.480 177.300 0.021 0.000 1.211 38 P CA -1.190 61.924 63.100 0.023 0.000 0.781 38 P CB -0.482 31.239 31.700 0.036 0.000 0.877 39 P HA -0.198 4.235 4.420 0.022 0.000 0.221 39 P C 0.880 178.208 177.300 0.047 0.000 1.145 39 P CA 2.424 65.540 63.100 0.027 0.000 0.795 39 P CB 0.021 31.733 31.700 0.020 0.000 0.775 40 V N -0.420 119.525 119.914 0.051 0.000 2.331 40 V HA -0.119 4.041 4.120 0.066 0.000 0.242 40 V C 1.831 177.980 176.094 0.091 0.000 1.034 40 V CA 2.566 64.906 62.300 0.067 0.000 1.027 40 V CB -0.166 31.693 31.823 0.060 0.000 0.667 40 V HN -0.265 7.911 8.190 0.044 0.040 0.457 41 R N -0.412 120.143 120.500 0.090 0.000 2.115 41 R HA -0.201 4.250 4.340 0.186 0.000 0.230 41 R C 2.553 178.893 176.300 0.067 0.000 1.111 41 R CA 3.104 59.277 56.100 0.121 0.000 0.976 41 R CB -0.300 30.070 30.300 0.116 0.000 0.870 41 R HN 0.022 8.336 8.270 0.073 0.000 0.445 42 L N -1.482 119.776 121.223 0.058 0.000 2.179 42 L HA -0.119 4.256 4.340 0.059 0.000 0.208 42 L C 0.793 177.770 176.870 0.177 0.000 1.096 42 L CA 2.787 57.679 54.840 0.087 0.000 0.779 42 L CB 0.030 42.117 42.059 0.045 0.000 0.922 42 L HN 0.533 8.671 8.230 0.055 0.125 0.443 43 A N -0.733 122.166 122.820 0.132 0.000 1.969 43 A HA -0.277 4.146 4.320 0.172 0.000 0.218 43 A C 2.012 179.683 177.584 0.145 0.000 1.169 43 A CA 3.016 55.138 52.037 0.141 0.000 0.635 43 A CB -0.846 18.210 19.000 0.094 0.000 0.810 43 A HN -0.069 7.942 8.150 0.098 0.198 0.445 44 E N -0.911 119.368 120.200 0.133 0.000 2.112 44 E HA -0.195 4.244 4.350 0.148 0.000 0.190 44 E C 1.971 178.639 176.600 0.113 0.000 0.979 44 E CA 2.524 59.022 56.400 0.164 0.000 0.814 44 E CB 0.085 29.935 29.700 0.251 0.000 0.762 44 E HN -0.314 8.108 8.360 0.125 0.014 0.460 45 L N 0.109 121.281 121.223 -0.085 0.000 2.027 45 L HA -0.329 3.615 4.340 -0.659 0.000 0.206 45 L C 1.204 178.074 176.870 0.000 0.000 1.074 45 L CA 3.464 58.080 54.840 -0.374 0.000 0.745 45 L CB -0.019 41.717 42.059 -0.538 0.000 0.898 45 L HN -0.214 7.816 8.230 -0.040 0.175 0.433 46 H N -0.316 118.799 119.070 0.075 0.000 2.353 46 H HA -0.365 4.121 4.556 -0.117 0.000 0.300 46 H C 1.768 177.063 175.328 -0.055 0.000 1.090 46 H CA 4.377 60.398 56.048 -0.044 0.000 1.327 46 H CB 0.704 30.401 29.762 -0.109 0.000 1.383 46 H HN 0.598 8.937 8.280 0.303 0.122 0.508 47 A N -1.125 121.716 122.820 0.036 0.000 1.845 47 A HA -0.372 3.924 4.320 -0.040 0.000 0.215 47 A C 2.016 179.573 177.584 -0.046 0.000 1.195 47 A CA 3.388 55.420 52.037 -0.007 0.000 0.616 47 A CB -0.762 18.276 19.000 0.062 0.000 0.832 47 A HN -0.018 8.106 8.150 0.139 0.109 0.443 48 D N -0.626 119.783 120.400 0.015 0.000 2.133 48 D HA -0.304 4.348 4.640 0.020 0.000 0.195 48 D C 2.563 178.830 176.300 -0.055 0.000 0.997 48 D CA 3.557 57.574 54.000 0.027 0.000 0.840 48 D CB -0.387 40.504 40.800 0.153 0.000 0.947 48 D HN -0.279 8.128 8.370 0.062 0.000 0.452 49 L N -1.241 119.919 121.223 -0.104 0.000 2.131 49 L HA -0.401 3.839 4.340 -0.167 0.000 0.210 49 L C 2.139 178.788 176.870 -0.369 0.000 1.092 49 L CA 2.773 57.485 54.840 -0.213 0.000 0.759 49 L CB -0.280 41.669 42.059 -0.183 0.000 0.903 49 L HN 0.413 8.482 8.230 -0.077 0.115 0.435 50 K N -0.702 119.499 120.400 -0.333 0.000 1.985 50 K HA -0.361 3.743 4.320 -0.361 0.000 0.210 50 K C 2.427 178.907 176.600 -0.200 0.000 1.047 50 K CA 3.249 59.366 56.287 -0.283 0.000 0.932 50 K CB -0.324 32.060 32.500 -0.193 0.000 0.716 50 K HN -0.144 7.703 8.250 -0.292 0.228 0.439 51 I N -0.409 120.084 120.570 -0.128 0.000 2.145 51 I HA -0.507 3.624 4.170 -0.066 0.000 0.244 51 I C 1.958 178.009 176.117 -0.109 0.000 1.075 51 I CA 3.929 65.178 61.300 -0.085 0.000 1.332 51 I CB -0.439 37.532 38.000 -0.049 0.000 1.033 51 I HN 0.001 8.143 8.210 -0.113 0.000 0.410 52 Q N -1.281 118.435 119.800 -0.142 0.000 2.226 52 Q HA -0.332 3.946 4.340 -0.105 0.000 0.204 52 Q C 2.151 178.024 176.000 -0.211 0.000 0.975 52 Q CA 2.918 58.630 55.803 -0.153 0.000 0.866 52 Q CB -0.452 28.190 28.738 -0.159 0.000 0.915 52 Q HN -0.047 8.073 8.270 -0.144 0.064 0.440 53 E N -0.429 119.580 120.200 -0.319 0.000 2.107 53 E HA -0.296 3.826 4.350 -0.379 0.000 0.191 53 E C 2.297 178.804 176.600 -0.156 0.000 0.982 53 E CA 3.038 59.216 56.400 -0.369 0.000 0.809 53 E CB -0.186 29.129 29.700 -0.641 0.000 0.756 53 E HN 0.189 8.074 8.360 -0.338 0.271 0.459 54 R N -0.897 119.538 120.500 -0.109 0.000 2.073 54 R HA -0.322 4.003 4.340 -0.025 0.000 0.234 54 R C 2.530 178.819 176.300 -0.019 0.000 1.134 54 R CA 3.608 59.683 56.100 -0.043 0.000 0.952 54 R CB -0.307 29.973 30.300 -0.034 0.000 0.850 54 R HN 0.361 8.359 8.270 -0.132 0.192 0.433 55 D N -0.925 119.459 120.400 -0.027 0.000 2.097 55 D HA -0.180 4.478 4.640 0.029 0.000 0.197 55 D C 2.555 178.886 176.300 0.052 0.000 0.984 55 D CA 3.309 57.316 54.000 0.012 0.000 0.826 55 D CB -0.454 40.343 40.800 -0.006 0.000 0.973 55 D HN -0.127 8.211 8.370 -0.053 0.000 0.460 56 E N 0.320 120.521 120.200 0.002 0.000 2.012 56 E HA -0.305 4.090 4.350 0.076 0.000 0.197 56 E C 2.606 179.288 176.600 0.138 0.000 1.007 56 E CA 2.849 59.275 56.400 0.043 0.000 0.816 56 E CB -0.182 29.476 29.700 -0.071 0.000 0.762 56 E HN 0.015 8.222 8.360 -0.058 0.119 0.451 57 L N -1.036 120.220 121.223 0.056 0.000 1.978 57 L HA -0.447 3.951 4.340 0.097 0.000 0.218 57 L C 2.015 178.937 176.870 0.087 0.000 1.075 57 L CA 3.065 57.950 54.840 0.073 0.000 0.767 57 L CB -0.516 41.564 42.059 0.036 0.000 0.890 57 L HN 0.364 8.474 8.230 -0.013 0.112 0.434 58 A N -2.421 120.438 122.820 0.066 0.000 1.997 58 A HA -0.337 3.993 4.320 0.016 0.000 0.221 58 A C 1.747 179.372 177.584 0.069 0.000 1.172 58 A CA 2.896 54.962 52.037 0.049 0.000 0.645 58 A CB -1.003 18.024 19.000 0.046 0.000 0.813 58 A HN -0.161 8.018 8.150 0.048 0.000 0.454 59 W N -0.704 120.579 121.300 -0.028 0.000 2.409 59 W HA -0.368 4.280 4.660 -0.020 0.000 0.299 59 W C 1.063 177.572 176.519 -0.017 0.000 1.203 59 W CA 3.719 61.050 57.345 -0.023 0.000 1.298 59 W CB 0.402 29.846 29.460 -0.027 0.000 1.127 59 W HN -0.018 8.160 8.180 0.272 0.165 0.528 60 K N -1.173 119.323 120.400 0.160 0.000 2.160 60 K HA -0.510 3.704 4.320 -0.178 0.000 0.206 60 K C 2.262 178.716 176.600 -0.243 0.000 1.047 60 K CA 3.296 59.552 56.287 -0.052 0.000 0.930 60 K CB -0.712 31.848 32.500 0.099 0.000 0.720 60 K HN 0.027 8.383 8.250 0.319 0.086 0.450 61 K N -1.130 119.173 120.400 -0.161 0.000 2.103 61 K HA -0.231 4.010 4.320 -0.133 0.000 0.204 61 K C 2.391 178.842 176.600 -0.249 0.000 1.052 61 K CA 2.865 59.058 56.287 -0.157 0.000 0.945 61 K CB -0.282 32.167 32.500 -0.084 0.000 0.722 61 K HN -0.324 7.775 8.250 -0.077 0.105 0.443 62 L N -0.544 120.468 121.223 -0.353 0.000 1.955 62 L HA -0.409 3.787 4.340 -0.240 0.000 0.213 62 L C 2.110 178.697 176.870 -0.472 0.000 1.072 62 L CA 3.936 58.539 54.840 -0.395 0.000 0.755 62 L CB -0.311 41.451 42.059 -0.496 0.000 0.888 62 L HN -0.061 7.853 8.230 -0.336 0.115 0.432 63 K N -1.824 118.096 120.400 -0.800 0.000 2.057 63 K HA -0.300 3.766 4.320 -0.424 0.000 0.207 63 K C 2.786 179.184 176.600 -0.336 0.000 1.049 63 K CA 2.720 58.649 56.287 -0.596 0.000 0.931 63 K CB -0.578 31.409 32.500 -0.854 0.000 0.714 63 K HN -0.351 7.137 8.250 -1.271 0.000 0.440 64 L N -0.389 120.646 121.223 -0.313 0.000 2.013 64 L HA -0.349 3.906 4.340 -0.142 0.000 0.212 64 L C 2.230 179.017 176.870 -0.138 0.000 1.073 64 L CA 2.526 57.261 54.840 -0.175 0.000 0.753 64 L CB -0.257 41.717 42.059 -0.142 0.000 0.890 64 L HN -0.102 7.887 8.230 -0.402 0.000 0.432 65 D N -3.256 117.055 120.400 -0.148 0.000 2.317 65 D HA -0.027 4.563 4.640 -0.083 0.000 0.211 65 D C 0.820 177.059 176.300 -0.102 0.000 0.966 65 D CA 0.848 54.784 54.000 -0.106 0.000 0.876 65 D CB 0.489 41.230 40.800 -0.098 0.000 0.927 65 D HN 0.026 8.176 8.370 -0.186 0.108 0.519 66 G N -1.937 106.783 108.800 -0.135 0.000 2.452 66 G HA2 -0.384 3.557 3.960 -0.119 0.000 0.275 66 G HA3 -0.384 3.529 3.960 -0.078 0.000 0.275 66 G C -0.892 173.952 174.900 -0.093 0.000 1.131 66 G CA 0.327 45.363 45.100 -0.107 0.000 1.031 66 G HN -0.144 7.849 8.290 -0.183 0.188 0.511 67 L N -2.674 118.476 121.223 -0.122 0.000 2.467 67 L HA 0.036 4.342 4.340 -0.058 0.000 0.213 67 L C -0.626 176.211 176.870 -0.055 0.000 1.053 67 L CA 0.749 55.540 54.840 -0.082 0.000 0.847 67 L CB 1.255 43.259 42.059 -0.092 0.000 1.075 67 L HN -0.313 7.689 8.230 -0.183 0.118 0.479 68 D N -2.378 117.977 120.400 -0.075 0.000 2.443 68 D HA 0.060 4.726 4.640 0.044 0.000 0.221 68 D C 0.445 176.768 176.300 0.039 0.000 1.097 68 D CA -0.519 53.497 54.000 0.026 0.000 0.865 68 D CB -0.082 40.805 40.800 0.144 0.000 1.034 68 D HN -0.496 7.775 8.370 -0.165 0.000 0.511 69 E N 3.989 124.211 120.200 0.037 0.000 2.250 69 E HA -0.037 4.330 4.350 0.028 0.000 0.192 69 E C 0.573 177.211 176.600 0.062 0.000 0.986 69 E CA 1.574 57.996 56.400 0.037 0.000 0.849 69 E CB 0.323 30.035 29.700 0.019 0.000 0.797 69 E HN 0.410 8.789 8.360 0.032 0.000 0.482 70 D N -0.794 119.648 120.400 0.070 0.000 2.358 70 D HA 0.112 4.787 4.640 0.058 0.000 0.224 70 D C -0.148 176.212 176.300 0.098 0.000 1.123 70 D CA -0.557 53.484 54.000 0.068 0.000 0.833 70 D CB -0.689 40.140 40.800 0.049 0.000 0.946 70 D HN -0.424 8.072 8.370 0.067 -0.085 0.505 71 G N -0.637 108.263 108.800 0.166 0.000 2.291 71 G HA2 -0.454 3.861 3.960 0.451 0.000 0.287 71 G HA3 -0.454 3.616 3.960 0.184 0.000 0.287 71 G C 0.934 175.915 174.900 0.135 0.000 0.998 71 G CA 1.367 46.610 45.100 0.238 0.000 0.728 71 G HN -0.034 8.267 8.290 0.169 0.090 0.519 72 E N 0.442 120.706 120.200 0.108 0.000 2.070 72 E HA -0.476 3.891 4.350 0.028 0.000 0.197 72 E C 1.618 178.253 176.600 0.058 0.000 1.004 72 E CA 3.406 59.841 56.400 0.059 0.000 0.805 72 E CB -0.149 29.584 29.700 0.054 0.000 0.744 72 E HN -0.306 8.090 8.360 0.111 0.031 0.451 73 K N -1.853 118.629 120.400 0.138 0.000 2.032 73 K HA -0.356 4.017 4.320 0.087 0.000 0.209 73 K C 2.257 178.847 176.600 -0.018 0.000 1.048 73 K CA 3.111 59.488 56.287 0.149 0.000 0.927 73 K CB -0.415 32.284 32.500 0.332 0.000 0.712 73 K HN -0.261 8.430 8.250 0.184 -0.330 0.441 74 E N -0.144 119.965 120.200 -0.151 0.000 2.110 74 E HA -0.335 3.277 4.350 -1.231 0.000 0.193 74 E C 2.185 178.548 176.600 -0.396 0.000 0.988 74 E CA 2.992 58.918 56.400 -0.790 0.000 0.804 74 E CB -0.005 29.080 29.700 -1.024 0.000 0.745 74 E HN -0.528 8.131 8.360 0.216 -0.169 0.458 75 A N -0.358 122.346 122.820 -0.193 0.000 1.902 75 A HA -0.277 3.954 4.320 -0.148 0.000 0.217 75 A C 1.879 179.395 177.584 -0.112 0.000 1.181 75 A CA 3.352 55.312 52.037 -0.129 0.000 0.623 75 A CB -0.916 18.045 19.000 -0.064 0.000 0.818 75 A HN 0.569 8.431 8.150 -0.117 0.218 0.443 76 R N -1.008 119.440 120.500 -0.087 0.000 2.073 76 R HA -0.304 4.004 4.340 -0.052 0.000 0.234 76 R C 2.442 178.688 176.300 -0.089 0.000 1.134 76 R CA 3.347 59.408 56.100 -0.064 0.000 0.952 76 R CB 0.019 30.300 30.300 -0.032 0.000 0.850 76 R HN -0.319 7.833 8.270 -0.072 0.075 0.433 77 L N -0.723 120.421 121.223 -0.132 0.000 2.017 77 L HA -0.300 4.169 4.340 -0.102 -0.190 0.208 77 L C 2.452 179.229 176.870 -0.156 0.000 1.073 77 L CA 3.340 58.090 54.840 -0.149 0.000 0.745 77 L CB 0.048 41.975 42.059 -0.220 0.000 0.894 77 L HN -0.044 8.094 8.230 -0.154 0.000 0.432 78 I N -0.616 119.837 120.570 -0.196 0.000 2.099 78 I HA -0.620 3.456 4.170 -0.157 0.000 0.239 78 I C 1.777 177.835 176.117 -0.099 0.000 1.066 78 I CA 4.871 66.077 61.300 -0.157 0.000 1.324 78 I CB -0.097 37.802 38.000 -0.168 0.000 1.037 78 I HN 0.508 8.453 8.210 -0.247 0.117 0.401 79 R N -1.025 119.424 120.500 -0.085 0.000 2.154 79 R HA -0.529 3.783 4.340 -0.048 0.000 0.248 79 R C 2.035 178.308 176.300 -0.046 0.000 1.155 79 R CA 4.044 60.111 56.100 -0.055 0.000 0.979 79 R CB -0.456 29.815 30.300 -0.047 0.000 0.869 79 R HN 0.494 8.595 8.270 -0.098 0.111 0.452 80 N N 0.281 118.949 118.700 -0.055 0.000 2.062 80 N HA -0.291 4.432 4.740 -0.029 0.000 0.191 80 N C 2.225 177.716 175.510 -0.032 0.000 1.042 80 N CA 3.485 56.511 53.050 -0.040 0.000 0.845 80 N CB -0.171 38.287 38.487 -0.048 0.000 1.024 80 N HN -0.174 8.036 8.380 -0.071 0.128 0.424 81 L N -0.022 121.171 121.223 -0.050 0.000 2.089 81 L HA -0.520 3.806 4.340 -0.023 0.000 0.213 81 L C 1.931 178.796 176.870 -0.008 0.000 1.079 81 L CA 4.084 58.903 54.840 -0.035 0.000 0.758 81 L CB -0.713 41.309 42.059 -0.062 0.000 0.891 81 L HN 0.402 8.588 8.230 -0.074 0.000 0.433 82 N N -0.514 118.174 118.700 -0.021 0.000 2.106 82 N HA -0.293 4.447 4.740 -0.001 0.000 0.188 82 N C 2.364 177.876 175.510 0.005 0.000 1.029 82 N CA 3.931 56.976 53.050 -0.008 0.000 0.848 82 N CB 0.167 38.641 38.487 -0.022 0.000 1.007 82 N HN 0.165 8.432 8.380 -0.039 0.090 0.423 83 V N 1.439 121.352 119.914 -0.003 0.000 2.261 83 V HA -0.568 3.549 4.120 -0.006 0.000 0.246 83 V C 1.787 177.893 176.094 0.020 0.000 1.047 83 V CA 4.687 66.987 62.300 -0.001 0.000 1.015 83 V CB 0.005 31.821 31.823 -0.012 0.000 0.642 83 V HN 0.186 8.167 8.190 -0.013 0.201 0.446 84 I N -0.797 119.801 120.570 0.046 0.000 2.145 84 I HA -0.606 3.632 4.170 0.112 0.000 0.244 84 I C 1.950 178.190 176.117 0.205 0.000 1.075 84 I CA 4.339 65.719 61.300 0.133 0.000 1.332 84 I CB -0.310 37.778 38.000 0.146 0.000 1.033 84 I HN 0.355 8.470 8.210 0.028 0.112 0.410 85 L N -1.242 120.063 121.223 0.137 0.000 2.027 85 L HA -0.359 4.106 4.340 0.209 0.000 0.206 85 L C 2.102 179.032 176.870 0.100 0.000 1.074 85 L CA 2.673 57.597 54.840 0.140 0.000 0.745 85 L CB -1.530 40.575 42.059 0.078 0.000 0.898 85 L HN -0.103 8.180 8.230 0.086 -0.001 0.433 86 A N -3.355 119.494 122.820 0.049 0.000 2.131 86 A HA -0.289 4.254 4.320 0.022 -0.210 0.220 86 A C 1.481 179.060 177.584 -0.009 0.000 1.158 86 A CA 2.560 54.607 52.037 0.018 0.000 0.665 86 A CB -0.730 18.270 19.000 0.001 0.000 0.795 86 A HN 0.184 8.194 8.150 0.041 0.165 0.460 87 K N -2.412 117.971 120.400 -0.029 0.000 2.099 87 K HA -0.138 4.097 4.320 -0.142 0.000 0.203 87 K C 1.673 178.136 176.600 -0.228 0.000 1.047 87 K CA 1.955 58.141 56.287 -0.168 0.000 0.963 87 K CB 0.871 33.202 32.500 -0.281 0.000 0.759 87 K HN -0.277 7.788 8.250 0.019 0.196 0.451 88 Y N -3.490 116.822 120.300 0.021 0.000 2.529 88 Y HA -0.106 4.461 4.550 0.027 0.000 0.290 88 Y C 0.410 176.323 175.900 0.022 0.000 1.177 88 Y CA 1.128 59.245 58.100 0.027 0.000 1.305 88 Y CB 0.023 38.508 38.460 0.041 0.000 1.047 88 Y HN -0.341 8.026 8.280 0.145 0.000 0.522 89 G N -0.989 107.882 108.800 0.119 0.000 2.186 89 G HA2 -0.419 3.650 3.960 0.053 0.000 0.266 89 G HA3 -0.419 3.578 3.960 0.062 0.000 0.266 89 G C 0.354 175.308 174.900 0.091 0.000 0.982 89 G CA 1.110 46.257 45.100 0.078 0.000 0.670 89 G HN -0.046 8.189 8.290 0.083 0.105 0.533 90 L N -2.307 118.995 121.223 0.131 0.000 2.627 90 L HA -0.085 4.297 4.340 0.071 0.000 0.233 90 L C -0.080 176.829 176.870 0.066 0.000 1.144 90 L CA -0.515 54.380 54.840 0.092 0.000 0.892 90 L CB -0.438 41.678 42.059 0.094 0.000 1.039 90 L HN -0.559 7.702 8.230 0.196 0.087 0.442 91 D N -2.008 118.430 120.400 0.063 0.000 2.401 91 D HA -0.286 4.381 4.640 0.045 0.000 0.217 91 D C 0.461 176.780 176.300 0.031 0.000 0.978 91 D CA 2.293 56.318 54.000 0.043 0.000 0.951 91 D CB -0.033 40.787 40.800 0.033 0.000 0.879 91 D HN -0.276 8.032 8.370 0.072 0.105 0.497 92 G N -1.691 107.127 108.800 0.031 0.000 2.443 92 G HA2 -0.358 3.615 3.960 0.020 0.000 0.209 92 G HA3 -0.358 3.614 3.960 0.019 0.000 0.209 92 G C -1.582 173.328 174.900 0.018 0.000 1.176 92 G CA -0.059 45.054 45.100 0.022 0.000 1.074 92 G HN -0.605 7.583 8.290 0.038 0.125 0.577 93 K N 0.985 121.392 120.400 0.013 0.000 2.792 93 K HA 0.200 4.526 4.320 0.012 0.000 0.250 93 K C 0.698 177.302 176.600 0.008 0.000 1.844 93 K CA -0.161 56.132 56.287 0.010 0.000 1.005 93 K CB 0.132 32.637 32.500 0.008 0.000 2.199 93 K HN 0.024 8.281 8.250 0.012 0.000 0.360 94 K N 0.089 120.492 120.400 0.006 0.000 2.165 94 K HA 0.050 4.373 4.320 0.005 0.000 0.213 94 K C 1.551 178.154 176.600 0.005 0.000 1.036 94 K CA 1.099 57.389 56.287 0.005 0.000 0.981 94 K CB -0.232 32.270 32.500 0.004 0.000 1.059 94 K HN -0.063 8.190 8.250 0.006 0.000 0.457 95 D N -2.474 117.929 120.400 0.005 0.000 3.324 95 D HA -0.292 4.352 4.640 0.005 0.000 0.183 95 D C -0.253 176.050 176.300 0.004 0.000 1.646 95 D CA 2.410 56.413 54.000 0.005 0.000 2.139 95 D CB -0.515 40.289 40.800 0.007 0.000 1.346 95 D HN 0.136 8.508 8.370 0.005 0.000 0.405 96 A N -1.951 120.871 122.820 0.004 0.000 2.343 96 A HA 0.055 4.377 4.320 0.002 0.000 0.223 96 A C -1.037 176.548 177.584 0.002 0.000 1.214 96 A CA 0.058 52.097 52.037 0.003 0.000 0.900 96 A CB 1.247 20.248 19.000 0.002 0.000 0.942 96 A HN 0.264 8.269 8.150 0.004 0.147 0.507 97 R N -2.750 117.752 120.500 0.003 0.000 1.113 97 R HA -0.153 4.188 4.340 0.002 0.000 0.421 97 R C -2.005 174.296 176.300 0.002 0.000 1.359 97 R CA 0.828 56.930 56.100 0.002 0.000 1.299 97 R CB 0.058 30.359 30.300 0.002 0.000 3.643 97 R HN -0.360 7.743 8.270 0.003 0.169 0.496 98 Q N 0.000 119.801 119.800 0.002 0.000 2.315 98 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 98 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 98 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 98 Q HN 0.000 8.271 8.270 0.002 0.000 0.481