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 1ov2_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 3.959 3.960 -0.001 0.000 0.244 17 G C 0.000 174.891 174.900 -0.015 0.000 0.946 17 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 18 E N 1.784 121.984 120.200 0.001 0.000 2.437 18 E HA -0.019 4.327 4.350 -0.006 0.000 0.263 18 E C 0.627 177.161 176.600 -0.109 0.000 1.030 18 E CA -0.673 55.721 56.400 -0.010 0.000 0.934 18 E CB 0.148 29.876 29.700 0.046 0.000 0.943 18 E HN -0.450 7.922 8.360 0.020 0.000 0.444 19 E N -0.428 119.647 120.200 -0.209 0.000 2.434 19 E HA -0.405 3.664 4.350 -0.467 0.000 0.245 19 E C -0.730 175.396 176.600 -0.789 0.000 1.097 19 E CA 2.341 58.373 56.400 -0.613 0.000 1.123 19 E CB -0.272 28.839 29.700 -0.981 0.000 0.977 19 E HN 0.502 8.805 8.360 -0.095 0.000 0.480 20 F N -2.564 117.350 119.950 -0.061 0.000 2.656 20 F HA 0.183 4.668 4.527 -0.070 0.000 0.394 20 F C -0.468 175.324 175.800 -0.012 0.000 1.168 20 F CA -1.846 56.118 58.000 -0.059 0.000 1.135 20 F CB 1.824 40.775 39.000 -0.081 0.000 1.480 20 F HN -0.666 7.453 8.300 -0.313 -0.007 0.500 21 R N -2.463 118.173 120.500 0.227 0.000 2.549 21 R HA 0.051 4.454 4.340 0.106 0.000 0.344 21 R C -1.402 174.972 176.300 0.123 0.000 0.979 21 R CA -0.482 55.695 56.100 0.128 0.000 1.140 21 R CB 0.857 31.211 30.300 0.090 0.000 1.377 21 R HN 0.161 8.589 8.270 0.264 0.000 0.541 22 M N -0.119 119.568 119.600 0.145 0.000 2.180 22 M HA 0.194 4.733 4.480 0.098 0.000 0.350 22 M C 0.138 176.502 176.300 0.107 0.000 1.125 22 M CA -1.914 53.447 55.300 0.103 0.000 1.031 22 M CB 1.352 33.986 32.600 0.057 0.000 1.623 22 M HN -0.394 7.959 8.290 0.204 0.059 0.451 23 E N 4.922 125.175 120.200 0.089 0.000 2.085 23 E HA -0.553 3.857 4.350 0.101 0.000 0.194 23 E C 1.741 178.388 176.600 0.078 0.000 0.994 23 E CA 4.416 60.867 56.400 0.085 0.000 0.801 23 E CB -0.128 29.611 29.700 0.066 0.000 0.743 23 E HN 0.676 9.085 8.360 0.083 0.000 0.453 24 K N -0.340 120.088 120.400 0.047 0.000 2.020 24 K HA -0.272 4.064 4.320 0.028 0.000 0.212 24 K C 2.056 178.677 176.600 0.035 0.000 1.050 24 K CA 2.961 59.261 56.287 0.023 0.000 0.929 24 K CB -0.930 31.558 32.500 -0.021 0.000 0.714 24 K HN 0.122 8.397 8.250 0.042 0.000 0.443 25 L N -0.531 120.699 121.223 0.012 0.000 1.994 25 L HA -0.387 3.911 4.340 -0.069 0.000 0.208 25 L C 2.226 179.246 176.870 0.250 0.000 1.071 25 L CA 3.372 58.209 54.840 -0.006 0.000 0.745 25 L CB -0.437 41.465 42.059 -0.262 0.000 0.892 25 L HN -0.197 8.031 8.230 -0.004 0.000 0.431 26 N N -0.956 117.931 118.700 0.311 0.000 2.018 26 N HA -0.441 4.594 4.740 0.491 0.000 0.196 26 N C 2.445 178.121 175.510 0.277 0.000 1.043 26 N CA 2.955 56.215 53.050 0.351 0.000 0.856 26 N CB -1.092 37.535 38.487 0.233 0.000 1.042 26 N HN -0.055 8.473 8.380 0.247 0.000 0.423 27 Q N 0.049 119.952 119.800 0.172 0.000 2.062 27 Q HA -0.350 4.051 4.340 0.101 0.000 0.209 27 Q C 2.793 178.870 176.000 0.128 0.000 0.996 27 Q CA 3.182 59.055 55.803 0.118 0.000 0.859 27 Q CB -0.240 28.544 28.738 0.076 0.000 0.920 27 Q HN 0.224 8.478 8.270 0.150 0.106 0.415 28 L N -0.603 120.705 121.223 0.141 0.000 2.017 28 L HA -0.418 3.974 4.340 0.086 0.000 0.208 28 L C 2.106 179.114 176.870 0.230 0.000 1.073 28 L CA 3.381 58.303 54.840 0.136 0.000 0.745 28 L CB -0.244 41.874 42.059 0.099 0.000 0.894 28 L HN 0.142 8.449 8.230 0.128 0.000 0.432 29 W N -0.679 120.678 121.300 0.095 0.000 2.311 29 W HA -0.622 4.111 4.660 0.122 0.000 0.326 29 W C 1.568 178.125 176.519 0.063 0.000 1.239 29 W CA 2.883 60.306 57.345 0.129 0.000 1.258 29 W CB 0.197 29.803 29.460 0.244 0.000 1.165 29 W HN 0.648 8.943 8.180 0.488 0.178 0.466 30 E N -2.133 118.083 120.200 0.026 0.000 2.108 30 E HA -0.580 3.577 4.350 -0.321 0.000 0.203 30 E C 2.443 178.954 176.600 -0.148 0.000 1.022 30 E CA 3.446 59.756 56.400 -0.151 0.000 0.823 30 E CB -0.428 29.262 29.700 -0.015 0.000 0.744 30 E HN -0.037 8.479 8.360 0.260 0.000 0.456 31 K N -1.218 119.154 120.400 -0.046 0.000 2.009 31 K HA -0.369 3.931 4.320 -0.033 0.000 0.210 31 K C 2.289 178.841 176.600 -0.081 0.000 1.049 31 K CA 3.052 59.316 56.287 -0.037 0.000 0.929 31 K CB -0.022 32.484 32.500 0.009 0.000 0.714 31 K HN -0.354 7.841 8.250 0.021 0.068 0.440 32 A N -1.655 121.106 122.820 -0.099 0.000 1.849 32 A HA -0.327 3.948 4.320 -0.075 0.000 0.217 32 A C 2.635 180.064 177.584 -0.258 0.000 1.202 32 A CA 3.053 55.006 52.037 -0.141 0.000 0.629 32 A CB -0.999 17.942 19.000 -0.098 0.000 0.834 32 A HN 0.173 8.233 8.150 -0.040 0.066 0.447 33 Q N -1.816 117.674 119.800 -0.516 0.000 2.197 33 Q HA -0.517 3.490 4.340 -0.555 0.000 0.211 33 Q C 2.786 178.614 176.000 -0.286 0.000 0.993 33 Q CA 2.948 58.424 55.803 -0.545 0.000 0.883 33 Q CB -0.260 28.053 28.738 -0.708 0.000 0.916 33 Q HN -0.252 7.576 8.270 -0.737 0.000 0.418 34 R N -1.750 118.660 120.500 -0.149 0.000 2.105 34 R HA -0.276 4.129 4.340 0.108 0.000 0.239 34 R C 2.067 178.445 176.300 0.130 0.000 1.135 34 R CA 2.855 58.974 56.100 0.032 0.000 0.967 34 R CB -0.088 30.204 30.300 -0.013 0.000 0.861 34 R HN -0.250 7.794 8.270 -0.203 0.104 0.442 35 L N -5.047 116.200 121.223 0.040 0.000 2.465 35 L HA -0.115 4.255 4.340 0.051 0.000 0.224 35 L C -0.770 176.186 176.870 0.143 0.000 1.145 35 L CA 0.431 55.307 54.840 0.059 0.000 0.834 35 L CB 0.175 42.246 42.059 0.020 0.000 0.944 35 L HN -0.145 7.923 8.230 -0.032 0.143 0.451 36 H N -2.594 116.418 119.070 -0.096 0.000 2.847 36 H HA -0.317 4.225 4.556 -0.119 -0.058 0.336 36 H C -1.068 174.225 175.328 -0.059 0.000 1.221 36 H CA 0.076 56.071 56.048 -0.088 0.000 1.162 36 H CB -2.749 26.977 29.762 -0.062 0.000 1.566 36 H HN -0.219 7.925 8.280 0.029 0.153 0.430 37 L N 1.405 122.612 121.223 -0.026 0.000 2.305 37 L HA 0.252 4.619 4.340 0.045 0.000 0.281 37 L C -1.767 175.107 176.870 0.007 0.000 1.085 37 L CA -2.407 52.440 54.840 0.012 0.000 0.813 37 L CB -0.379 41.688 42.059 0.013 0.000 1.157 37 L HN -0.438 7.729 8.230 -0.105 0.000 0.436 38 P HA -0.000 4.432 4.420 0.020 0.000 0.269 38 P C -0.948 176.374 177.300 0.037 0.000 1.205 38 P CA -0.936 62.184 63.100 0.032 0.000 0.780 38 P CB -0.409 31.318 31.700 0.045 0.000 0.858 39 P HA -0.304 4.141 4.420 0.042 0.000 0.214 39 P C 1.672 179.014 177.300 0.070 0.000 1.163 39 P CA 2.821 65.946 63.100 0.041 0.000 0.889 39 P CB 0.140 31.855 31.700 0.025 0.000 0.790 40 V N -1.988 117.964 119.914 0.064 0.000 2.231 40 V HA -0.373 3.792 4.120 0.074 0.000 0.248 40 V C 1.904 178.064 176.094 0.110 0.000 1.054 40 V CA 4.073 66.419 62.300 0.077 0.000 1.015 40 V CB -0.046 31.815 31.823 0.063 0.000 0.638 40 V HN -0.270 7.951 8.190 0.051 0.000 0.444 41 R N -2.190 118.379 120.500 0.116 0.000 2.189 41 R HA -0.226 4.571 4.340 0.200 -0.337 0.218 41 R C 1.960 178.366 176.300 0.177 0.000 1.074 41 R CA 2.646 58.847 56.100 0.169 0.000 0.991 41 R CB -0.463 29.930 30.300 0.156 0.000 0.883 41 R HN 0.063 8.389 8.270 0.093 0.000 0.457 42 L N -0.547 120.761 121.223 0.142 0.000 2.341 42 L HA -0.064 4.380 4.340 0.173 0.000 0.214 42 L C 1.196 178.223 176.870 0.261 0.000 1.115 42 L CA 2.142 57.096 54.840 0.190 0.000 0.820 42 L CB -0.163 41.987 42.059 0.151 0.000 0.944 42 L HN 0.369 8.424 8.230 0.115 0.244 0.452 43 A N -0.186 122.750 122.820 0.194 0.000 1.970 43 A HA -0.107 4.355 4.320 0.237 0.000 0.216 43 A C 2.098 179.802 177.584 0.200 0.000 1.170 43 A CA 2.468 54.621 52.037 0.194 0.000 0.645 43 A CB -0.525 18.553 19.000 0.130 0.000 0.816 43 A HN 0.659 8.665 8.150 0.156 0.238 0.447 44 E N 0.521 120.849 120.200 0.212 0.000 2.007 44 E HA -0.359 4.121 4.350 0.216 0.000 0.194 44 E C 2.175 178.964 176.600 0.314 0.000 0.999 44 E CA 3.215 59.782 56.400 0.278 0.000 0.811 44 E CB -0.082 29.836 29.700 0.363 0.000 0.762 44 E HN -0.468 7.904 8.360 0.200 0.108 0.450 45 L N -1.700 119.603 121.223 0.133 0.000 2.141 45 L HA -0.300 3.767 4.340 -0.455 0.000 0.209 45 L C 1.568 178.429 176.870 -0.016 0.000 1.094 45 L CA 2.946 57.556 54.840 -0.382 0.000 0.763 45 L CB 0.080 41.576 42.059 -0.938 0.000 0.908 45 L HN -0.267 8.059 8.230 0.161 0.000 0.437 46 H N -0.253 118.846 119.070 0.049 0.000 2.307 46 H HA -0.235 4.238 4.556 -0.139 0.000 0.303 46 H C 1.513 176.813 175.328 -0.046 0.000 1.073 46 H CA 4.151 60.162 56.048 -0.063 0.000 1.338 46 H CB 0.792 30.483 29.762 -0.120 0.000 1.389 46 H HN 0.436 8.733 8.280 0.268 0.143 0.503 47 A N -0.757 122.090 122.820 0.046 0.000 1.851 47 A HA -0.431 3.870 4.320 -0.031 0.000 0.216 47 A C 2.119 179.673 177.584 -0.049 0.000 1.195 47 A CA 3.527 55.565 52.037 0.002 0.000 0.622 47 A CB -0.838 18.211 19.000 0.083 0.000 0.831 47 A HN 0.489 8.604 8.150 0.184 0.146 0.444 48 D N -1.081 119.329 120.400 0.017 0.000 2.106 48 D HA -0.327 4.316 4.640 0.004 0.000 0.191 48 D C 2.442 178.686 176.300 -0.094 0.000 0.997 48 D CA 3.451 57.458 54.000 0.011 0.000 0.834 48 D CB -0.635 40.244 40.800 0.132 0.000 0.956 48 D HN -0.114 8.307 8.370 0.084 0.000 0.448 49 L N -1.053 120.081 121.223 -0.149 0.000 2.089 49 L HA -0.468 3.711 4.340 -0.269 0.000 0.213 49 L C 2.332 178.895 176.870 -0.512 0.000 1.079 49 L CA 2.887 57.535 54.840 -0.321 0.000 0.758 49 L CB -0.269 41.602 42.059 -0.314 0.000 0.891 49 L HN -0.156 7.908 8.230 -0.093 0.110 0.433 50 K N -1.172 118.995 120.400 -0.387 0.000 1.984 50 K HA -0.301 3.841 4.320 -0.297 0.000 0.209 50 K C 2.735 179.224 176.600 -0.186 0.000 1.046 50 K CA 2.937 59.076 56.287 -0.246 0.000 0.934 50 K CB -0.204 32.229 32.500 -0.113 0.000 0.717 50 K HN -0.033 7.804 8.250 -0.327 0.216 0.438 51 I N 0.324 120.819 120.570 -0.124 0.000 2.091 51 I HA -0.495 3.643 4.170 -0.054 0.000 0.240 51 I C 1.883 177.937 176.117 -0.105 0.000 1.046 51 I CA 3.906 65.159 61.300 -0.079 0.000 1.306 51 I CB -0.460 37.511 38.000 -0.047 0.000 1.018 51 I HN 0.465 8.502 8.210 -0.113 0.105 0.404 52 Q N -1.995 117.722 119.800 -0.138 0.000 2.248 52 Q HA -0.398 3.882 4.340 -0.099 0.000 0.208 52 Q C 2.179 178.064 176.000 -0.192 0.000 0.984 52 Q CA 3.030 58.745 55.803 -0.147 0.000 0.875 52 Q CB -0.561 28.078 28.738 -0.165 0.000 0.910 52 Q HN 0.346 8.429 8.270 -0.138 0.104 0.433 53 E N -0.709 119.320 120.200 -0.285 0.000 2.107 53 E HA -0.290 3.876 4.350 -0.307 0.000 0.191 53 E C 2.359 178.899 176.600 -0.099 0.000 0.982 53 E CA 2.976 59.201 56.400 -0.292 0.000 0.809 53 E CB -0.253 29.173 29.700 -0.457 0.000 0.756 53 E HN 0.342 8.293 8.360 -0.316 0.220 0.459 54 R N -1.184 119.276 120.500 -0.066 0.000 2.115 54 R HA -0.256 4.086 4.340 0.003 0.000 0.230 54 R C 2.682 178.983 176.300 0.002 0.000 1.111 54 R CA 3.471 59.562 56.100 -0.015 0.000 0.976 54 R CB -0.053 30.239 30.300 -0.013 0.000 0.870 54 R HN 0.284 8.389 8.270 -0.090 0.111 0.445 55 D N -0.789 119.605 120.400 -0.010 0.000 2.183 55 D HA -0.050 4.615 4.640 0.042 0.000 0.205 55 D C 2.435 178.778 176.300 0.071 0.000 0.962 55 D CA 2.935 56.950 54.000 0.025 0.000 0.849 55 D CB -0.470 40.331 40.800 0.001 0.000 0.978 55 D HN -0.185 8.054 8.370 -0.041 0.107 0.488 56 E N 0.841 121.055 120.200 0.023 0.000 2.046 56 E HA -0.240 4.175 4.350 0.108 0.000 0.190 56 E C 2.074 178.773 176.600 0.164 0.000 0.982 56 E CA 2.807 59.250 56.400 0.070 0.000 0.800 56 E CB 0.042 29.712 29.700 -0.050 0.000 0.756 56 E HN 0.334 8.473 8.360 -0.037 0.199 0.449 57 L N -0.928 120.344 121.223 0.082 0.000 2.017 57 L HA -0.287 4.117 4.340 0.107 0.000 0.208 57 L C 1.964 178.885 176.870 0.084 0.000 1.073 57 L CA 3.171 58.062 54.840 0.086 0.000 0.745 57 L CB -1.006 41.086 42.059 0.054 0.000 0.894 57 L HN 0.595 8.711 8.230 0.025 0.129 0.432 58 A N -1.486 121.378 122.820 0.073 0.000 2.032 58 A HA -0.308 4.023 4.320 0.018 0.000 0.221 58 A C 2.090 179.715 177.584 0.070 0.000 1.165 58 A CA 2.851 54.919 52.037 0.051 0.000 0.645 58 A CB -1.003 18.027 19.000 0.050 0.000 0.807 58 A HN -0.331 7.745 8.150 0.062 0.112 0.453 59 W N -0.602 120.684 121.300 -0.023 0.000 2.418 59 W HA -0.355 4.295 4.660 -0.017 0.000 0.319 59 W C 1.248 177.758 176.519 -0.015 0.000 1.183 59 W CA 3.517 60.850 57.345 -0.020 0.000 1.327 59 W CB 0.391 29.836 29.460 -0.025 0.000 1.163 59 W HN -0.498 7.650 8.180 0.260 0.188 0.479 60 K N -1.130 119.360 120.400 0.150 0.000 2.144 60 K HA -0.553 3.611 4.320 -0.260 0.000 0.209 60 K C 2.365 178.806 176.600 -0.266 0.000 1.047 60 K CA 3.314 59.548 56.287 -0.089 0.000 0.927 60 K CB -0.802 31.753 32.500 0.092 0.000 0.716 60 K HN 0.440 8.833 8.250 0.412 0.104 0.454 61 K N -2.441 117.857 120.400 -0.170 0.000 2.228 61 K HA -0.123 4.112 4.320 -0.143 0.000 0.202 61 K C 2.165 178.619 176.600 -0.244 0.000 1.051 61 K CA 2.398 58.588 56.287 -0.160 0.000 0.960 61 K CB -0.222 32.229 32.500 -0.081 0.000 0.743 61 K HN 0.096 8.203 8.250 -0.081 0.095 0.458 62 L N -0.128 120.885 121.223 -0.350 0.000 1.961 62 L HA -0.410 3.796 4.340 -0.225 0.000 0.210 62 L C 1.475 178.057 176.870 -0.480 0.000 1.072 62 L CA 3.417 58.031 54.840 -0.377 0.000 0.749 62 L CB -0.229 41.575 42.059 -0.425 0.000 0.889 62 L HN 0.414 8.162 8.230 -0.356 0.269 0.432 63 K N -1.866 118.014 120.400 -0.866 0.000 2.152 63 K HA -0.302 3.746 4.320 -0.454 0.000 0.206 63 K C 2.694 179.065 176.600 -0.381 0.000 1.048 63 K CA 2.650 58.533 56.287 -0.674 0.000 0.933 63 K CB -0.533 31.331 32.500 -1.061 0.000 0.721 63 K HN -0.264 7.142 8.250 -1.407 0.000 0.447 64 L N -0.626 120.388 121.223 -0.347 0.000 2.027 64 L HA -0.230 4.011 4.340 -0.165 0.000 0.206 64 L C 2.038 178.820 176.870 -0.147 0.000 1.074 64 L CA 2.937 57.660 54.840 -0.196 0.000 0.745 64 L CB -0.799 41.166 42.059 -0.156 0.000 0.898 64 L HN -0.299 7.578 8.230 -0.426 0.098 0.433 65 D N -3.106 117.203 120.400 -0.151 0.000 2.363 65 D HA -0.019 4.571 4.640 -0.083 0.000 0.220 65 D C 0.792 177.033 176.300 -0.099 0.000 0.994 65 D CA 0.486 54.423 54.000 -0.105 0.000 0.890 65 D CB 0.262 41.006 40.800 -0.093 0.000 0.906 65 D HN -0.055 8.091 8.370 -0.184 0.113 0.530 66 G N -2.411 106.312 108.800 -0.127 0.000 2.401 66 G HA2 -0.389 3.507 3.960 -0.107 0.000 0.283 66 G HA3 -0.389 3.528 3.960 -0.072 0.000 0.283 66 G C -0.861 173.990 174.900 -0.081 0.000 1.117 66 G CA 0.444 45.486 45.100 -0.097 0.000 1.051 66 G HN -0.177 7.828 8.290 -0.174 0.181 0.510 67 L N -2.637 118.525 121.223 -0.103 0.000 2.467 67 L HA 0.036 4.349 4.340 -0.045 0.000 0.213 67 L C -0.803 176.048 176.870 -0.033 0.000 1.053 67 L CA 0.687 55.489 54.840 -0.064 0.000 0.847 67 L CB 1.298 43.314 42.059 -0.071 0.000 1.075 67 L HN -0.711 7.328 8.230 -0.155 0.098 0.479 68 D N -1.868 118.509 120.400 -0.039 0.000 2.392 68 D HA 0.062 4.731 4.640 0.048 0.000 0.228 68 D C -0.189 176.135 176.300 0.039 0.000 1.074 68 D CA -0.234 53.792 54.000 0.043 0.000 0.838 68 D CB 0.666 41.562 40.800 0.161 0.000 1.067 68 D HN -0.416 7.889 8.370 -0.108 0.000 0.511 69 E N 3.682 123.904 120.200 0.037 0.000 2.489 69 E HA 0.040 4.401 4.350 0.019 0.000 0.193 69 E C -0.621 176.016 176.600 0.061 0.000 1.057 69 E CA 0.912 57.332 56.400 0.033 0.000 0.866 69 E CB -0.076 29.634 29.700 0.017 0.000 0.916 69 E HN 0.455 8.835 8.360 0.034 0.000 0.500 70 D N -1.594 118.857 120.400 0.085 0.000 2.469 70 D HA 0.077 4.761 4.640 0.074 0.000 0.213 70 D C -0.256 176.122 176.300 0.131 0.000 1.135 70 D CA -0.372 53.679 54.000 0.086 0.000 0.834 70 D CB 0.641 41.476 40.800 0.059 0.000 1.009 70 D HN -0.721 7.827 8.370 0.092 -0.122 0.507 71 G N 0.201 109.135 108.800 0.222 0.000 2.179 71 G HA2 -0.309 4.069 3.960 0.697 0.000 0.257 71 G HA3 -0.309 3.842 3.960 0.317 0.000 0.257 71 G C 0.458 175.460 174.900 0.170 0.000 1.010 71 G CA 0.651 45.968 45.100 0.361 0.000 0.736 71 G HN 0.137 8.498 8.290 0.208 0.054 0.513 72 E N 0.693 120.974 120.200 0.134 0.000 2.031 72 E HA -0.423 3.934 4.350 0.012 0.000 0.193 72 E C 1.297 177.922 176.600 0.043 0.000 0.994 72 E CA 2.659 59.091 56.400 0.054 0.000 0.800 72 E CB -0.056 29.675 29.700 0.052 0.000 0.752 72 E HN -0.419 8.148 8.360 0.146 -0.120 0.447 73 K N -2.200 118.286 120.400 0.144 0.000 2.228 73 K HA -0.358 4.013 4.320 0.085 0.000 0.205 73 K C 2.418 178.986 176.600 -0.054 0.000 1.045 73 K CA 3.227 59.608 56.287 0.155 0.000 0.931 73 K CB -0.458 32.252 32.500 0.352 0.000 0.727 73 K HN 0.690 9.563 8.250 0.187 -0.510 0.458 74 E N -1.172 118.849 120.200 -0.298 0.000 2.112 74 E HA -0.188 3.407 4.350 -1.258 0.000 0.190 74 E C 1.504 177.836 176.600 -0.447 0.000 0.979 74 E CA 2.332 58.154 56.400 -0.963 0.000 0.814 74 E CB -0.137 28.718 29.700 -1.408 0.000 0.762 74 E HN -0.813 7.458 8.360 0.038 0.111 0.460 75 A N 0.569 123.249 122.820 -0.234 0.000 1.834 75 A HA -0.323 3.901 4.320 -0.159 0.000 0.216 75 A C 2.083 179.592 177.584 -0.126 0.000 1.203 75 A CA 3.448 55.399 52.037 -0.145 0.000 0.621 75 A CB -1.105 17.852 19.000 -0.071 0.000 0.841 75 A HN 0.439 8.224 8.150 -0.167 0.265 0.446 76 R N -1.652 118.796 120.500 -0.087 0.000 2.112 76 R HA -0.428 3.880 4.340 -0.053 0.000 0.242 76 R C 2.694 178.939 176.300 -0.092 0.000 1.137 76 R CA 3.329 59.390 56.100 -0.065 0.000 0.944 76 R CB -0.296 29.983 30.300 -0.034 0.000 0.857 76 R HN -0.164 8.068 8.270 -0.064 0.000 0.435 77 L N -0.819 120.325 121.223 -0.132 0.000 1.971 77 L HA -0.380 4.068 4.340 -0.103 -0.170 0.215 77 L C 2.648 179.425 176.870 -0.156 0.000 1.072 77 L CA 3.156 57.906 54.840 -0.150 0.000 0.758 77 L CB -0.045 41.880 42.059 -0.224 0.000 0.889 77 L HN -0.409 7.740 8.230 -0.146 -0.006 0.433 78 I N -1.700 118.749 120.570 -0.203 0.000 2.151 78 I HA -0.630 3.444 4.170 -0.160 0.000 0.243 78 I C 2.087 178.142 176.117 -0.104 0.000 1.080 78 I CA 4.602 65.805 61.300 -0.163 0.000 1.339 78 I CB -0.211 37.682 38.000 -0.180 0.000 1.039 78 I HN 0.610 8.533 8.210 -0.267 0.127 0.409 79 R N -1.332 119.113 120.500 -0.092 0.000 2.152 79 R HA -0.382 3.927 4.340 -0.052 0.000 0.232 79 R C 1.830 178.101 176.300 -0.049 0.000 1.117 79 R CA 3.895 59.959 56.100 -0.060 0.000 0.981 79 R CB -0.455 29.815 30.300 -0.051 0.000 0.870 79 R HN 0.790 8.810 8.270 -0.107 0.185 0.451 80 N N -0.429 118.235 118.700 -0.059 0.000 2.416 80 N HA -0.141 4.581 4.740 -0.031 0.000 0.177 80 N C 2.136 177.623 175.510 -0.039 0.000 1.036 80 N CA 2.696 55.720 53.050 -0.044 0.000 0.901 80 N CB -0.096 38.360 38.487 -0.050 0.000 0.976 80 N HN 0.166 8.316 8.380 -0.078 0.183 0.444 81 L N 1.528 122.717 121.223 -0.057 0.000 2.084 81 L HA -0.262 4.054 4.340 -0.040 0.000 0.202 81 L C 1.342 178.202 176.870 -0.017 0.000 1.074 81 L CA 3.954 58.766 54.840 -0.047 0.000 0.757 81 L CB -0.229 41.784 42.059 -0.077 0.000 0.918 81 L HN 0.213 8.218 8.230 -0.074 0.179 0.444 82 N N -0.009 118.675 118.700 -0.028 0.000 2.021 82 N HA -0.392 4.345 4.740 -0.006 0.000 0.198 82 N C 2.384 177.897 175.510 0.005 0.000 1.041 82 N CA 3.589 56.631 53.050 -0.013 0.000 0.862 82 N CB -0.438 38.034 38.487 -0.025 0.000 1.048 82 N HN 0.353 8.590 8.380 -0.047 0.114 0.427 83 V N 0.100 120.012 119.914 -0.003 0.000 2.252 83 V HA -0.605 3.515 4.120 0.001 0.000 0.249 83 V C 1.672 177.785 176.094 0.031 0.000 1.056 83 V CA 4.569 66.871 62.300 0.003 0.000 1.022 83 V CB 0.023 31.841 31.823 -0.009 0.000 0.641 83 V HN -0.190 7.880 8.190 -0.015 0.111 0.445 84 I N -1.215 119.385 120.570 0.049 0.000 2.113 84 I HA -0.652 3.600 4.170 0.138 0.000 0.242 84 I C 1.918 178.165 176.117 0.216 0.000 1.057 84 I CA 4.202 65.584 61.300 0.136 0.000 1.314 84 I CB -0.372 37.699 38.000 0.118 0.000 1.022 84 I HN -0.458 7.606 8.210 0.023 0.160 0.408 85 L N -1.619 119.684 121.223 0.134 0.000 2.046 85 L HA -0.346 4.108 4.340 0.191 0.000 0.208 85 L C 2.435 179.374 176.870 0.115 0.000 1.077 85 L CA 2.922 57.844 54.840 0.136 0.000 0.747 85 L CB -1.476 40.624 42.059 0.068 0.000 0.896 85 L HN 0.371 8.484 8.230 0.079 0.165 0.432 86 A N -2.536 120.323 122.820 0.064 0.000 2.121 86 A HA -0.247 4.266 4.320 0.037 -0.171 0.218 86 A C 1.429 179.023 177.584 0.018 0.000 1.154 86 A CA 2.452 54.509 52.037 0.035 0.000 0.679 86 A CB -0.654 18.354 19.000 0.013 0.000 0.795 86 A HN 0.406 8.398 8.150 0.052 0.189 0.458 87 K N -2.247 118.160 120.400 0.013 0.000 2.067 87 K HA -0.159 4.103 4.320 -0.098 0.000 0.203 87 K C 1.713 178.213 176.600 -0.167 0.000 1.048 87 K CA 2.141 58.365 56.287 -0.104 0.000 0.954 87 K CB 0.657 33.051 32.500 -0.176 0.000 0.737 87 K HN -0.065 8.036 8.250 0.058 0.184 0.444 88 Y N -3.121 117.191 120.300 0.020 0.000 2.475 88 Y HA -0.104 4.464 4.550 0.030 0.000 0.289 88 Y C 1.210 177.124 175.900 0.024 0.000 1.121 88 Y CA 2.037 60.154 58.100 0.029 0.000 1.257 88 Y CB 1.023 39.509 38.460 0.043 0.000 1.026 88 Y HN -0.337 8.088 8.280 0.242 0.000 0.555 89 G N -1.877 107.014 108.800 0.153 0.000 2.248 89 G HA2 -0.383 3.616 3.960 0.065 0.000 0.252 89 G HA3 -0.383 3.621 3.960 0.073 0.000 0.252 89 G C -1.080 173.878 174.900 0.098 0.000 1.085 89 G CA 0.186 45.340 45.100 0.091 0.000 0.845 89 G HN 0.072 8.324 8.290 0.156 0.132 0.494 90 L N -0.668 120.622 121.223 0.112 0.000 3.186 90 L HA 0.290 4.668 4.340 0.063 0.000 0.292 90 L C -1.249 175.655 176.870 0.057 0.000 1.303 90 L CA -0.750 54.137 54.840 0.079 0.000 0.940 90 L CB 0.327 42.434 42.059 0.080 0.000 1.358 90 L HN -0.309 8.002 8.230 0.136 0.000 0.581 91 D N 0.082 120.511 120.400 0.048 0.000 2.130 91 D HA 0.068 4.728 4.640 0.033 0.000 0.292 91 D C 0.279 176.593 176.300 0.023 0.000 1.146 91 D CA 0.103 54.123 54.000 0.033 0.000 0.883 91 D CB 0.487 41.303 40.800 0.027 0.000 0.936 91 D HN -0.361 8.039 8.370 0.050 0.000 0.298 92 G N -1.252 107.559 108.800 0.018 0.000 2.728 92 G HA2 -0.246 3.721 3.960 0.011 0.000 0.294 92 G HA3 -0.246 3.722 3.960 0.014 0.000 0.294 92 G C -0.933 173.973 174.900 0.009 0.000 1.342 92 G CA -0.236 44.871 45.100 0.013 0.000 0.866 92 G HN -0.099 8.201 8.290 0.017 0.000 0.534 93 K N -1.949 118.456 120.400 0.008 0.000 2.116 93 K HA -0.066 4.258 4.320 0.006 0.000 0.125 93 K C 0.293 176.896 176.600 0.005 0.000 2.138 93 K CA 0.489 56.779 56.287 0.005 0.000 1.184 93 K CB 0.920 33.421 32.500 0.003 0.000 2.323 93 K HN 0.322 8.576 8.250 0.008 0.000 0.469 94 K N 2.763 123.166 120.400 0.005 0.000 3.000 94 K HA -0.042 4.280 4.320 0.004 0.000 0.265 94 K C -0.779 175.824 176.600 0.004 0.000 1.260 94 K CA 0.027 56.316 56.287 0.004 0.000 1.209 94 K CB -0.593 31.909 32.500 0.003 0.000 1.484 94 K HN 0.023 8.276 8.250 0.005 0.000 0.283 95 D N 1.713 122.116 120.400 0.005 0.000 2.440 95 D HA 0.048 4.690 4.640 0.005 0.000 0.282 95 D C 0.086 176.389 176.300 0.005 0.000 1.189 95 D CA -0.306 53.697 54.000 0.005 0.000 1.105 95 D CB 0.565 41.369 40.800 0.007 0.000 1.173 95 D HN -0.357 7.936 8.370 0.005 0.080 0.577 96 A N 0.475 123.298 122.820 0.005 0.000 5.031 96 A HA -0.402 3.921 4.320 0.005 0.000 0.368 96 A C 0.300 177.887 177.584 0.004 0.000 1.508 96 A CA 1.826 53.866 52.037 0.005 0.000 0.731 96 A CB -1.333 17.670 19.000 0.006 0.000 1.511 96 A HN 0.169 8.322 8.150 0.006 0.000 0.424 97 R N 1.167 121.670 120.500 0.004 0.000 2.802 97 R HA -0.210 4.132 4.340 0.003 0.000 0.264 97 R C -0.320 175.981 176.300 0.003 0.000 0.996 97 R CA 0.426 56.528 56.100 0.003 0.000 1.123 97 R CB 0.612 30.914 30.300 0.003 0.000 0.996 97 R HN 0.213 8.486 8.270 0.005 0.000 0.444 98 Q N 0.000 119.801 119.800 0.002 0.000 2.315 98 Q HA 0.000 4.341 4.340 0.002 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 0.001 0.000 1.108 98 Q HN 0.000 8.271 8.270 0.002 0.000 0.481