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 2x5c_1_B DATA FIRST_RESID 29 DATA SEQUENCE YKQEYDMAAD LVRMLRGLGV FMHAKCPRCG AEGSVSIVET KNGYKYLVIR DATA SEQUENCE HPDGGTHTVP KTDISAILKE LCEVKKDLEY VLKRYKEYEE EGGVKFCAEG DATA SEQUENCE R 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 29 Y HA 0.000 4.575 4.550 0.041 0.000 0.201 29 Y C 0.000 175.948 175.900 0.080 0.000 1.272 29 Y CA 0.000 58.132 58.100 0.053 0.000 1.940 29 Y CB 0.000 38.479 38.460 0.031 0.000 1.050 30 K N -0.894 119.657 120.400 0.251 0.000 2.057 30 K HA -0.328 4.065 4.320 0.122 0.000 0.206 30 K C 1.709 178.432 176.600 0.204 0.000 1.050 30 K CA 3.634 60.021 56.287 0.167 0.000 0.935 30 K CB -0.464 32.102 32.500 0.110 0.000 0.715 30 K HN 0.200 8.627 8.250 0.296 0.000 0.439 31 Q N -0.912 118.993 119.800 0.176 0.000 2.050 31 Q HA -0.269 4.152 4.340 0.135 0.000 0.202 31 Q C 2.463 178.552 176.000 0.149 0.000 0.980 31 Q CA 3.977 59.867 55.803 0.145 0.000 0.840 31 Q CB -0.747 28.058 28.738 0.111 0.000 0.898 31 Q HN 0.390 8.764 8.270 0.173 0.000 0.424 32 E N -0.398 119.897 120.200 0.157 0.000 2.058 32 E HA -0.337 4.065 4.350 0.087 0.000 0.194 32 E C 2.173 178.851 176.600 0.129 0.000 0.997 32 E CA 3.241 59.713 56.400 0.120 0.000 0.801 32 E CB -0.576 29.186 29.700 0.104 0.000 0.746 32 E HN 0.186 8.655 8.360 0.181 0.000 0.450 33 Y N 0.605 120.931 120.300 0.044 0.000 2.128 33 Y HA -0.490 4.074 4.550 0.023 0.000 0.284 33 Y C 1.575 177.501 175.900 0.044 0.000 1.154 33 Y CA 3.991 62.115 58.100 0.040 0.000 1.149 33 Y CB -0.008 38.487 38.460 0.058 0.000 0.976 33 Y HN -0.160 8.306 8.280 0.311 0.000 0.505 34 D N -0.989 119.550 120.400 0.232 0.000 2.117 34 D HA -0.327 4.388 4.640 0.125 0.000 0.197 34 D C 2.434 178.750 176.300 0.027 0.000 0.987 34 D CA 3.343 57.422 54.000 0.131 0.000 0.829 34 D CB -0.494 40.404 40.800 0.164 0.000 0.961 34 D HN -0.400 8.144 8.370 0.291 0.000 0.460 35 M N -0.662 118.958 119.600 0.033 0.000 2.132 35 M HA -0.380 4.103 4.480 0.005 0.000 0.263 35 M C 2.002 178.280 176.300 -0.037 0.000 1.065 35 M CA 3.984 59.286 55.300 0.004 0.000 1.122 35 M CB 0.019 32.631 32.600 0.020 0.000 1.365 35 M HN -0.237 8.093 8.290 0.066 0.000 0.411 36 A N -1.195 121.586 122.820 -0.065 0.000 1.902 36 A HA -0.332 3.943 4.320 -0.076 0.000 0.217 36 A C 1.631 179.124 177.584 -0.150 0.000 1.181 36 A CA 3.166 55.137 52.037 -0.110 0.000 0.623 36 A CB -1.044 17.869 19.000 -0.145 0.000 0.818 36 A HN 0.238 8.358 8.150 -0.049 0.000 0.443 37 A N -2.155 120.541 122.820 -0.207 0.000 1.930 37 A HA -0.406 3.773 4.320 -0.235 0.000 0.217 37 A C 1.352 178.863 177.584 -0.122 0.000 1.175 37 A CA 3.062 54.973 52.037 -0.210 0.000 0.627 37 A CB -0.660 18.193 19.000 -0.245 0.000 0.815 37 A HN 0.085 8.021 8.150 -0.221 0.081 0.443 38 D N -0.818 119.534 120.400 -0.081 0.000 2.117 38 D HA -0.221 4.388 4.640 -0.053 0.000 0.198 38 D C 2.051 178.320 176.300 -0.052 0.000 0.982 38 D CA 3.008 56.976 54.000 -0.052 0.000 0.828 38 D CB 0.009 40.793 40.800 -0.027 0.000 0.967 38 D HN -0.281 7.963 8.370 -0.070 0.084 0.464 39 L N -0.956 120.235 121.223 -0.054 0.000 2.046 39 L HA -0.356 3.961 4.340 -0.039 0.000 0.208 39 L C 2.282 179.122 176.870 -0.051 0.000 1.077 39 L CA 3.249 58.061 54.840 -0.047 0.000 0.747 39 L CB -0.116 41.917 42.059 -0.043 0.000 0.896 39 L HN -0.250 7.873 8.230 -0.057 0.072 0.432 40 V N -0.413 119.461 119.914 -0.067 0.000 2.343 40 V HA -0.509 3.584 4.120 -0.045 0.000 0.247 40 V C 1.655 177.722 176.094 -0.046 0.000 1.051 40 V CA 4.997 67.260 62.300 -0.061 0.000 1.036 40 V CB -0.439 31.328 31.823 -0.092 0.000 0.654 40 V HN 0.132 8.198 8.190 -0.085 0.073 0.451 41 R N -0.300 120.164 120.500 -0.060 0.000 2.083 41 R HA -0.455 3.858 4.340 -0.045 0.000 0.237 41 R C 2.280 178.564 176.300 -0.027 0.000 1.137 41 R CA 3.887 59.959 56.100 -0.047 0.000 0.951 41 R CB -0.081 30.183 30.300 -0.060 0.000 0.851 41 R HN -0.004 8.220 8.270 -0.076 0.000 0.434 42 M N -0.813 118.768 119.600 -0.031 0.000 2.086 42 M HA -0.410 4.056 4.480 -0.024 0.000 0.261 42 M C 2.424 178.706 176.300 -0.029 0.000 1.067 42 M CA 4.252 59.535 55.300 -0.028 0.000 1.116 42 M CB 0.087 32.668 32.600 -0.031 0.000 1.348 42 M HN -0.102 8.165 8.290 -0.037 0.000 0.407 43 L N -2.149 119.055 121.223 -0.032 0.000 2.046 43 L HA -0.447 3.857 4.340 -0.061 0.000 0.208 43 L C 2.021 178.869 176.870 -0.037 0.000 1.077 43 L CA 2.962 57.775 54.840 -0.046 0.000 0.747 43 L CB -0.687 41.346 42.059 -0.043 0.000 0.896 43 L HN 0.430 8.532 8.230 -0.033 0.108 0.432 44 R N -0.348 120.171 120.500 0.032 0.000 2.081 44 R HA -0.289 4.209 4.340 0.265 0.000 0.235 44 R C 3.335 179.698 176.300 0.104 0.000 1.131 44 R CA 3.187 59.378 56.100 0.153 0.000 0.960 44 R CB -0.366 30.023 30.300 0.149 0.000 0.856 44 R HN 0.288 8.386 8.270 0.021 0.185 0.436 45 G N 0.077 108.897 108.800 0.034 0.000 2.442 45 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.219 45 G HA3 -0.276 3.705 3.960 0.034 0.000 0.219 45 G C 0.608 175.498 174.900 -0.017 0.000 1.141 45 G CA 1.771 46.879 45.100 0.014 0.000 0.763 45 G HN -0.124 8.105 8.290 0.016 0.070 0.554 46 L N -0.897 120.294 121.223 -0.054 0.000 2.552 46 L HA -0.024 4.277 4.340 -0.064 0.000 0.227 46 L C 0.414 177.184 176.870 -0.166 0.000 1.146 46 L CA 0.178 54.964 54.840 -0.089 0.000 0.858 46 L CB 0.241 42.246 42.059 -0.091 0.000 0.969 46 L HN -0.441 7.664 8.230 -0.054 0.093 0.451 47 G N -3.092 105.553 108.800 -0.258 0.000 2.176 47 G HA2 -0.334 3.384 3.960 -0.403 0.000 0.232 47 G HA3 -0.334 3.285 3.960 -0.568 0.000 0.232 47 G C -0.469 173.734 174.900 -1.162 0.000 0.986 47 G CA -0.004 44.738 45.100 -0.596 0.000 0.643 47 G HN -0.404 7.599 8.290 -0.168 0.185 0.522 48 V N 3.236 122.748 119.914 -0.670 0.000 2.408 48 V HA 0.014 3.829 4.120 -0.510 0.000 0.267 48 V C -1.269 174.587 176.094 -0.397 0.000 1.047 48 V CA 0.775 62.777 62.300 -0.496 0.000 0.937 48 V CB 0.082 31.779 31.823 -0.211 0.000 0.999 48 V HN -0.358 7.564 8.190 -0.388 0.035 0.472 49 F N 6.604 126.532 119.950 -0.036 0.000 2.477 49 F HA 0.274 4.731 4.527 -0.116 0.000 0.335 49 F C -0.319 175.412 175.800 -0.114 0.000 1.130 49 F CA -1.796 56.146 58.000 -0.096 0.000 0.948 49 F CB 1.547 40.483 39.000 -0.108 0.000 1.154 49 F HN -0.049 8.093 8.300 -0.263 0.000 0.439 50 M N 2.173 121.781 119.600 0.013 0.000 2.342 50 M HA 0.200 4.725 4.480 0.075 0.000 0.332 50 M C -1.367 174.820 176.300 -0.188 0.000 1.166 50 M CA -0.432 54.858 55.300 -0.016 0.000 1.086 50 M CB 2.018 34.608 32.600 -0.015 0.000 1.541 50 M HN 0.473 8.770 8.290 0.012 0.000 0.462 51 H N 1.089 120.176 119.070 0.029 0.000 2.538 51 H HA 0.804 5.534 4.556 0.007 -0.170 0.353 51 H C -1.124 174.212 175.328 0.014 0.000 1.109 51 H CA -0.591 55.468 56.048 0.019 0.000 1.192 51 H CB 2.342 32.119 29.762 0.026 0.000 1.555 51 H HN 0.249 8.648 8.280 0.197 0.000 0.518 52 A N 1.510 124.387 122.820 0.095 0.000 2.587 52 A HA 0.441 4.805 4.320 0.073 0.000 0.293 52 A C -2.516 175.118 177.584 0.083 0.000 1.087 52 A CA -1.641 50.437 52.037 0.068 0.000 0.692 52 A CB 3.691 22.708 19.000 0.029 0.000 1.291 52 A HN 0.566 8.760 8.150 0.073 0.000 0.407 53 K N 0.885 121.332 120.400 0.077 0.000 2.402 53 K HA -0.201 4.310 4.320 0.120 -0.119 0.285 53 K C -0.566 176.093 176.600 0.099 0.000 1.054 53 K CA 0.181 56.523 56.287 0.092 0.000 1.001 53 K CB -0.487 32.051 32.500 0.064 0.000 0.946 53 K HN 0.174 8.462 8.250 0.062 0.000 0.473 54 C N 8.843 128.238 119.300 0.158 0.000 2.633 54 C HA 0.079 4.615 4.460 0.127 0.000 0.415 54 C C -0.424 174.632 174.990 0.111 0.000 1.393 54 C CA -1.542 57.580 59.018 0.173 0.000 1.700 54 C CB -0.272 27.692 27.740 0.374 0.000 2.541 54 C HN 0.357 8.619 8.230 0.227 0.105 0.603 55 P HA -0.056 4.387 4.420 0.039 0.000 0.226 55 P C -0.337 176.976 177.300 0.022 0.000 1.153 55 P CA 1.536 64.666 63.100 0.049 0.000 0.777 55 P CB -0.010 31.722 31.700 0.053 0.000 0.794 56 R N -2.857 117.650 120.500 0.012 0.000 2.105 56 R HA 0.068 4.369 4.340 -0.064 0.000 0.214 56 R C 0.836 177.054 176.300 -0.135 0.000 1.091 56 R CA 0.641 56.689 56.100 -0.088 0.000 1.007 56 R CB -0.006 30.180 30.300 -0.190 0.000 0.912 56 R HN -0.014 8.265 8.270 0.062 0.028 0.450 57 C N -5.732 113.505 119.300 -0.105 0.000 3.392 57 C HA 0.544 4.932 4.460 -0.120 0.000 0.301 57 C C 1.161 176.129 174.990 -0.035 0.000 1.354 57 C CA -1.107 57.847 59.018 -0.106 0.000 1.732 57 C CB 2.081 29.729 27.740 -0.153 0.000 2.269 57 C HN -0.401 7.828 8.230 -0.002 0.000 0.673 58 G N 2.130 110.941 108.800 0.018 0.000 2.189 58 G HA2 -0.439 3.526 3.960 0.009 0.000 0.267 58 G HA3 -0.439 3.634 3.960 0.045 -0.086 0.267 58 G C -0.890 174.037 174.900 0.047 0.000 0.975 58 G CA 0.349 45.467 45.100 0.031 0.000 0.644 58 G HN 0.147 8.463 8.290 0.043 0.000 0.537 59 A N 0.778 123.623 122.820 0.040 0.000 2.340 59 A HA 0.121 4.460 4.320 0.031 0.000 0.268 59 A C -0.648 177.072 177.584 0.228 0.000 1.100 59 A CA -0.742 51.321 52.037 0.044 0.000 0.803 59 A CB 1.223 20.114 19.000 -0.181 0.000 1.043 59 A HN -0.746 7.338 8.150 0.003 0.068 0.488 60 E N 1.970 122.282 120.200 0.187 0.000 2.413 60 E HA -0.127 4.515 4.350 0.186 -0.181 0.263 60 E C 0.127 176.930 176.600 0.338 0.000 1.015 60 E CA 0.551 57.081 56.400 0.217 0.000 0.916 60 E CB 1.037 30.825 29.700 0.146 0.000 0.947 60 E HN 0.355 8.787 8.360 0.119 0.000 0.440 61 G N 2.486 111.387 108.800 0.168 0.000 2.687 61 G HA2 0.618 4.341 3.960 -0.434 0.000 0.291 61 G HA3 0.618 4.657 3.960 0.110 -0.013 0.291 61 G C -2.455 172.416 174.900 -0.049 0.000 1.420 61 G CA -0.763 44.321 45.100 -0.026 0.000 0.796 61 G HN 0.194 8.557 8.290 0.122 0.000 0.485 62 S N -0.798 114.788 115.700 -0.190 0.000 2.554 62 S HA 0.694 4.952 4.470 -0.600 -0.148 0.278 62 S C 0.468 174.897 174.600 -0.285 0.000 1.242 62 S CA -1.053 56.893 58.200 -0.423 0.000 1.051 62 S CB 1.773 64.638 63.200 -0.558 0.000 0.986 62 S HN 0.670 8.770 8.310 -0.192 0.095 0.502 63 V N 3.601 123.371 119.914 -0.240 0.000 2.583 63 V HA 0.311 4.494 4.120 -0.141 -0.147 0.287 63 V C -0.226 175.777 176.094 -0.151 0.000 1.051 63 V CA 0.370 62.577 62.300 -0.155 0.000 1.010 63 V CB -0.425 31.335 31.823 -0.105 0.000 0.988 63 V HN 0.622 8.530 8.190 -0.272 0.119 0.478 64 S N 3.460 119.073 115.700 -0.145 0.000 2.727 64 S HA 0.286 4.684 4.470 -0.121 0.000 0.278 64 S C -1.949 172.556 174.600 -0.159 0.000 1.186 64 S CA -2.075 56.035 58.200 -0.149 0.000 0.836 64 S CB 1.732 64.821 63.200 -0.184 0.000 1.186 64 S HN 0.530 8.760 8.310 -0.134 0.000 0.499 65 I N -3.178 117.283 120.570 -0.182 0.000 2.846 65 I HA 0.943 5.111 4.170 -0.254 -0.151 0.307 65 I C -2.191 173.734 176.117 -0.319 0.000 1.053 65 I CA -2.252 58.899 61.300 -0.248 0.000 1.050 65 I CB 3.761 41.624 38.000 -0.229 0.000 1.239 65 I HN 0.033 8.143 8.210 -0.166 0.000 0.439 66 V N 0.876 120.462 119.914 -0.548 0.000 2.555 66 V HA 0.332 4.231 4.120 -0.367 0.000 0.302 66 V C -1.745 173.978 176.094 -0.619 0.000 1.038 66 V CA -1.318 60.616 62.300 -0.611 0.000 0.887 66 V CB 3.456 34.780 31.823 -0.831 0.000 0.991 66 V HN 0.604 8.353 8.190 -0.734 0.000 0.434 67 E N 5.874 125.873 120.200 -0.334 0.000 2.224 67 E HA 0.733 5.126 4.350 -0.259 -0.199 0.265 67 E C -0.402 176.143 176.600 -0.093 0.000 0.878 67 E CA -1.943 54.330 56.400 -0.211 0.000 0.759 67 E CB 3.001 32.618 29.700 -0.138 0.000 1.164 67 E HN 0.215 8.427 8.360 -0.246 0.000 0.414 68 T N 4.115 118.669 114.554 -0.000 0.000 2.824 68 T HA 0.261 4.648 4.350 0.062 0.000 0.277 68 T C 1.166 175.907 174.700 0.067 0.000 0.975 68 T CA -1.351 60.798 62.100 0.082 0.000 0.966 68 T CB 1.441 70.426 68.868 0.195 0.000 1.054 68 T HN 0.731 8.979 8.240 0.012 0.000 0.533 69 K N 0.773 121.213 120.400 0.067 0.000 2.044 69 K HA -0.318 4.022 4.320 0.034 0.000 0.210 69 K C 1.208 177.842 176.600 0.057 0.000 1.049 69 K CA 3.070 59.387 56.287 0.050 0.000 0.927 69 K CB -0.225 32.301 32.500 0.045 0.000 0.713 69 K HN 0.356 8.650 8.250 0.074 0.000 0.443 70 N N -3.620 115.130 118.700 0.082 0.000 2.364 70 N HA -0.158 4.619 4.740 0.061 0.000 0.183 70 N C 0.478 176.044 175.510 0.094 0.000 1.022 70 N CA 0.582 53.683 53.050 0.085 0.000 0.883 70 N CB 0.557 39.105 38.487 0.100 0.000 0.965 70 N HN -0.290 8.150 8.380 0.101 0.000 0.438 71 G N -2.762 106.098 108.800 0.100 0.000 2.218 71 G HA2 -0.392 3.611 3.960 0.072 0.000 0.216 71 G HA3 -0.392 3.592 3.960 0.040 0.000 0.216 71 G C -0.619 174.351 174.900 0.116 0.000 0.994 71 G CA -0.431 44.716 45.100 0.079 0.000 0.637 71 G HN -0.363 7.835 8.290 0.102 0.153 0.505 72 Y N 2.367 122.698 120.300 0.051 0.000 2.717 72 Y HA -0.213 4.386 4.550 0.081 0.000 0.330 72 Y C -2.011 173.943 175.900 0.090 0.000 1.217 72 Y CA 0.323 58.474 58.100 0.085 0.000 1.506 72 Y CB 0.784 39.310 38.460 0.109 0.000 1.268 72 Y HN -0.751 7.638 8.280 0.290 0.065 0.561 73 K N 6.638 126.672 120.400 -0.611 0.000 2.371 73 K HA 0.923 5.170 4.320 -0.502 -0.227 0.251 73 K C -1.121 175.159 176.600 -0.534 0.000 0.934 73 K CA -1.706 54.273 56.287 -0.512 0.000 0.798 73 K CB 3.747 36.096 32.500 -0.252 0.000 1.204 73 K HN -0.032 7.912 8.250 -0.511 0.000 0.427 74 Y N -2.257 117.827 120.300 -0.360 0.000 2.609 74 Y HA 0.360 4.935 4.550 0.042 0.000 0.342 74 Y C -3.155 172.696 175.900 -0.080 0.000 1.058 74 Y CA -2.462 55.578 58.100 -0.099 0.000 1.055 74 Y CB 1.974 40.431 38.460 -0.005 0.000 1.292 74 Y HN 0.517 8.277 8.280 -0.866 0.000 0.476 75 L N 0.505 121.808 121.223 0.133 0.000 2.375 75 L HA 0.605 5.029 4.340 -0.138 -0.167 0.271 75 L C -0.238 176.706 176.870 0.123 0.000 1.107 75 L CA -0.738 54.084 54.840 -0.030 0.000 0.806 75 L CB 1.505 43.450 42.059 -0.190 0.000 1.146 75 L HN 0.004 8.439 8.230 0.342 0.000 0.447 76 V N -3.727 116.192 119.914 0.008 0.000 3.130 76 V HA 0.937 5.255 4.120 0.116 -0.129 0.310 76 V C -1.999 174.065 176.094 -0.050 0.000 1.158 76 V CA -2.953 59.367 62.300 0.032 0.000 1.029 76 V CB 4.300 36.128 31.823 0.008 0.000 1.057 76 V HN 0.873 8.914 8.190 -0.073 0.105 0.436 77 I N 0.830 121.361 120.570 -0.065 0.000 2.389 77 I HA 0.499 4.737 4.170 -0.184 -0.179 0.288 77 I C -1.025 174.883 176.117 -0.348 0.000 0.999 77 I CA -2.269 58.917 61.300 -0.190 0.000 1.129 77 I CB 1.308 39.214 38.000 -0.158 0.000 1.288 77 I HN 0.916 9.017 8.210 -0.005 0.106 0.444 78 R N 6.355 126.643 120.500 -0.352 0.000 2.255 78 R HA 0.531 4.827 4.340 -0.321 -0.149 0.326 78 R C -0.361 175.730 176.300 -0.347 0.000 0.986 78 R CA -1.730 54.173 56.100 -0.329 0.000 0.847 78 R CB 1.429 31.597 30.300 -0.220 0.000 1.111 78 R HN 0.883 8.977 8.270 -0.293 0.000 0.452 79 H N 5.829 124.860 119.070 -0.065 0.000 2.488 79 H HA 0.505 5.072 4.556 0.018 0.000 0.347 79 H C -0.145 175.173 175.328 -0.016 0.000 1.174 79 H CA -1.465 54.573 56.048 -0.018 0.000 1.307 79 H CB 0.913 30.668 29.762 -0.012 0.000 1.517 79 H HN 0.863 9.050 8.280 -0.155 0.000 0.554 80 P HA -0.176 4.273 4.420 0.049 0.000 0.218 80 P C -0.568 176.761 177.300 0.048 0.000 1.146 80 P CA 2.118 65.261 63.100 0.071 0.000 0.813 80 P CB 0.008 31.748 31.700 0.067 0.000 0.778 81 D N -5.262 115.175 120.400 0.062 0.000 2.319 81 D HA -0.096 4.556 4.640 0.021 0.000 0.230 81 D C 1.233 177.545 176.300 0.019 0.000 1.094 81 D CA -0.736 53.283 54.000 0.033 0.000 0.856 81 D CB -1.150 39.666 40.800 0.026 0.000 0.915 81 D HN -0.452 7.957 8.370 0.100 0.021 0.517 82 G N -0.773 108.035 108.800 0.012 0.000 2.241 82 G HA2 -0.355 3.596 3.960 -0.015 0.000 0.244 82 G HA3 -0.355 3.585 3.960 -0.033 0.000 0.244 82 G C 0.352 175.230 174.900 -0.037 0.000 0.998 82 G CA -0.045 45.045 45.100 -0.018 0.000 0.621 82 G HN 0.039 8.189 8.290 0.022 0.153 0.519 83 G N 1.264 110.053 108.800 -0.019 0.000 2.305 83 G HA2 -0.205 3.716 3.960 -0.066 0.000 0.243 83 G HA3 -0.205 3.694 3.960 -0.102 0.000 0.243 83 G C -1.926 172.845 174.900 -0.215 0.000 1.288 83 G CA 0.710 45.751 45.100 -0.098 0.000 0.901 83 G HN -0.026 8.580 8.290 0.022 -0.303 0.516 84 T N 0.758 115.116 114.554 -0.327 0.000 2.879 84 T HA 0.861 5.218 4.350 -0.348 -0.215 0.290 84 T C -0.978 173.542 174.700 -0.300 0.000 0.993 84 T CA -2.369 59.546 62.100 -0.307 0.000 0.975 84 T CB 2.620 71.401 68.868 -0.144 0.000 0.981 84 T HN -0.301 7.783 8.240 -0.260 0.000 0.439 85 H N 6.005 125.108 119.070 0.055 0.000 2.572 85 H HA 0.358 4.964 4.556 0.085 0.000 0.359 85 H C -0.211 175.167 175.328 0.083 0.000 1.134 85 H CA -1.806 54.292 56.048 0.083 0.000 1.187 85 H CB 3.680 33.513 29.762 0.118 0.000 1.597 85 H HN 0.644 8.851 8.280 -0.123 0.000 0.524 86 T N 0.377 115.071 114.554 0.234 0.000 2.899 86 T HA 0.030 4.654 4.350 0.260 -0.118 0.295 86 T C -0.570 174.238 174.700 0.179 0.000 1.033 86 T CA -0.255 61.969 62.100 0.207 0.000 1.084 86 T CB 0.715 69.655 68.868 0.120 0.000 0.979 86 T HN 0.349 8.723 8.240 0.223 0.000 0.532 87 V N 3.695 123.738 119.914 0.217 0.000 2.364 87 V HA 0.414 4.624 4.120 0.150 0.000 0.272 87 V C -1.424 174.814 176.094 0.240 0.000 1.036 87 V CA -3.456 58.969 62.300 0.208 0.000 0.880 87 V CB 0.512 32.456 31.823 0.200 0.000 0.991 87 V HN 0.574 8.935 8.190 0.286 0.000 0.460 88 P HA 0.183 4.588 4.420 -0.024 0.000 0.272 88 P C 0.209 177.522 177.300 0.021 0.000 1.223 88 P CA -0.398 62.722 63.100 0.034 0.000 0.784 88 P CB 0.958 32.662 31.700 0.008 0.000 0.923 89 K N -0.089 120.180 120.400 -0.219 0.000 2.362 89 K HA -0.252 3.858 4.320 -0.349 0.000 0.200 89 K C 0.626 177.189 176.600 -0.062 0.000 1.046 89 K CA 2.676 58.780 56.287 -0.305 0.000 0.952 89 K CB -0.363 31.859 32.500 -0.464 0.000 0.753 89 K HN 0.361 8.456 8.250 -0.259 0.000 0.466 90 T N -8.301 106.217 114.554 -0.061 0.000 3.144 90 T HA 0.033 4.294 4.350 -0.150 0.000 0.249 90 T C -0.363 174.309 174.700 -0.048 0.000 1.089 90 T CA -0.090 61.963 62.100 -0.079 0.000 0.989 90 T CB -0.183 68.649 68.868 -0.061 0.000 0.992 90 T HN -0.644 7.526 8.240 -0.059 0.034 0.540 91 D N 1.800 122.205 120.400 0.009 0.000 2.586 91 D HA 0.231 4.867 4.640 -0.007 0.000 0.254 91 D C -1.270 175.062 176.300 0.055 0.000 1.248 91 D CA 0.046 54.056 54.000 0.017 0.000 0.843 91 D CB 1.059 41.871 40.800 0.021 0.000 1.332 91 D HN -0.541 7.810 8.370 0.051 0.049 0.523 92 I N -4.279 116.319 120.570 0.046 0.000 3.974 92 I HA 0.478 4.678 4.170 0.050 0.000 0.334 92 I C 0.574 176.697 176.117 0.010 0.000 1.437 92 I CA -0.997 60.328 61.300 0.042 0.000 1.113 92 I CB 0.365 38.394 38.000 0.048 0.000 1.063 92 I HN -0.261 7.960 8.210 0.019 0.000 0.400 93 S N 3.311 119.014 115.700 0.005 0.000 2.383 93 S HA -0.421 4.046 4.470 -0.005 0.000 0.229 93 S C 1.591 176.192 174.600 0.003 0.000 1.030 93 S CA 3.872 62.071 58.200 -0.001 0.000 1.002 93 S CB -0.718 62.481 63.200 -0.003 0.000 0.829 93 S HN -0.180 8.132 8.310 0.004 0.000 0.467 94 A N 1.009 123.834 122.820 0.009 0.000 1.930 94 A HA -0.223 4.104 4.320 0.012 0.000 0.217 94 A C 1.910 179.497 177.584 0.004 0.000 1.175 94 A CA 2.679 54.723 52.037 0.012 0.000 0.627 94 A CB -0.637 18.376 19.000 0.022 0.000 0.815 94 A HN 0.343 8.495 8.150 0.014 0.006 0.443 95 I N -0.866 119.701 120.570 -0.004 0.000 2.252 95 I HA -0.500 3.658 4.170 -0.020 0.000 0.245 95 I C 1.888 177.991 176.117 -0.024 0.000 1.102 95 I CA 3.336 64.622 61.300 -0.022 0.000 1.385 95 I CB -0.214 37.759 38.000 -0.044 0.000 1.064 95 I HN -0.807 7.403 8.210 -0.001 0.000 0.414 96 L N -0.604 120.608 121.223 -0.019 0.000 2.042 96 L HA -0.552 3.775 4.340 -0.022 0.000 0.210 96 L C 1.873 178.737 176.870 -0.009 0.000 1.076 96 L CA 3.572 58.402 54.840 -0.016 0.000 0.749 96 L CB -0.957 41.096 42.059 -0.010 0.000 0.893 96 L HN 0.304 8.525 8.230 -0.015 0.000 0.432 97 K N -0.647 119.751 120.400 -0.004 0.000 2.032 97 K HA -0.496 3.823 4.320 -0.001 0.000 0.209 97 K C 2.201 178.801 176.600 -0.001 0.000 1.048 97 K CA 3.756 60.042 56.287 -0.001 0.000 0.927 97 K CB -0.221 32.282 32.500 0.004 0.000 0.712 97 K HN -0.071 8.177 8.250 -0.003 0.000 0.441 98 E N -0.992 119.208 120.200 -0.000 0.000 2.110 98 E HA -0.272 4.082 4.350 0.007 0.000 0.193 98 E C 2.662 179.258 176.600 -0.007 0.000 0.988 98 E CA 2.316 58.717 56.400 0.002 0.000 0.804 98 E CB -0.489 29.215 29.700 0.007 0.000 0.745 98 E HN -0.588 7.772 8.360 -0.000 0.000 0.458 99 L N 0.315 121.530 121.223 -0.014 0.000 2.046 99 L HA -0.277 4.051 4.340 -0.021 0.000 0.208 99 L C 2.529 179.391 176.870 -0.013 0.000 1.077 99 L CA 3.109 57.938 54.840 -0.019 0.000 0.747 99 L CB -0.166 41.878 42.059 -0.026 0.000 0.896 99 L HN 0.428 8.583 8.230 -0.017 0.065 0.432 100 C N -0.628 118.667 119.300 -0.010 0.000 2.413 100 C HA -0.594 3.862 4.460 -0.006 0.000 0.276 100 C C 1.839 176.826 174.990 -0.006 0.000 1.236 100 C CA 4.787 63.801 59.018 -0.006 0.000 1.735 100 C CB -0.296 27.442 27.740 -0.004 0.000 2.031 100 C HN 0.582 8.702 8.230 -0.009 0.105 0.474 101 E N -0.710 119.486 120.200 -0.007 0.000 2.077 101 E HA -0.261 4.081 4.350 -0.012 0.000 0.193 101 E C 2.612 179.205 176.600 -0.012 0.000 0.989 101 E CA 2.517 58.911 56.400 -0.010 0.000 0.800 101 E CB -0.681 29.014 29.700 -0.009 0.000 0.746 101 E HN -0.478 7.805 8.360 -0.005 0.073 0.452 102 V N 0.691 120.598 119.914 -0.011 0.000 2.287 102 V HA -0.433 3.678 4.120 -0.016 0.000 0.248 102 V C 1.942 178.029 176.094 -0.011 0.000 1.053 102 V CA 4.159 66.451 62.300 -0.015 0.000 1.027 102 V CB -0.893 30.918 31.823 -0.020 0.000 0.646 102 V HN 0.240 8.424 8.190 -0.010 0.000 0.447 103 K N -0.067 120.327 120.400 -0.009 0.000 2.044 103 K HA -0.451 3.863 4.320 -0.010 0.000 0.210 103 K C 2.285 178.889 176.600 0.006 0.000 1.049 103 K CA 3.813 60.096 56.287 -0.006 0.000 0.927 103 K CB -0.239 32.258 32.500 -0.006 0.000 0.713 103 K HN 0.114 8.283 8.250 -0.011 0.075 0.443 104 K N -2.146 118.259 120.400 0.009 0.000 2.057 104 K HA -0.158 4.351 4.320 0.034 -0.168 0.206 104 K C 2.954 179.582 176.600 0.046 0.000 1.050 104 K CA 1.551 57.853 56.287 0.025 0.000 0.935 104 K CB -0.918 31.588 32.500 0.010 0.000 0.715 104 K HN -0.461 7.716 8.250 0.001 0.073 0.439 105 D N 0.946 121.356 120.400 0.017 0.000 2.116 105 D HA -0.265 4.382 4.640 0.013 0.000 0.193 105 D C 2.557 178.903 176.300 0.077 0.000 0.998 105 D CA 3.205 57.221 54.000 0.027 0.000 0.836 105 D CB -0.384 40.410 40.800 -0.010 0.000 0.951 105 D HN -0.094 8.274 8.370 -0.003 0.000 0.449 106 L N -1.384 119.861 121.223 0.037 0.000 2.046 106 L HA -0.405 3.954 4.340 0.032 0.000 0.208 106 L C 2.253 179.146 176.870 0.038 0.000 1.077 106 L CA 3.261 58.117 54.840 0.027 0.000 0.747 106 L CB -0.466 41.587 42.059 -0.009 0.000 0.896 106 L HN 0.272 8.511 8.230 0.016 0.000 0.432 107 E N -0.886 119.341 120.200 0.045 0.000 2.153 107 E HA -0.393 3.959 4.350 0.002 0.000 0.194 107 E C 2.372 179.010 176.600 0.062 0.000 0.988 107 E CA 3.115 59.536 56.400 0.035 0.000 0.811 107 E CB -0.266 29.453 29.700 0.033 0.000 0.746 107 E HN 0.075 8.387 8.360 0.042 0.073 0.466 108 Y N 0.891 121.177 120.300 -0.024 0.000 2.220 108 Y HA -0.369 4.163 4.550 -0.030 0.000 0.291 108 Y C 1.480 177.363 175.900 -0.028 0.000 1.129 108 Y CA 3.739 61.822 58.100 -0.027 0.000 1.161 108 Y CB 0.200 38.646 38.460 -0.025 0.000 0.997 108 Y HN -0.234 8.074 8.280 0.227 0.108 0.522 109 V N 0.020 120.018 119.914 0.141 0.000 2.343 109 V HA -0.533 3.606 4.120 0.031 0.000 0.247 109 V C 1.665 177.796 176.094 0.062 0.000 1.051 109 V CA 4.919 67.267 62.300 0.080 0.000 1.036 109 V CB -0.220 31.683 31.823 0.133 0.000 0.654 109 V HN -0.282 8.033 8.190 0.208 0.000 0.451 110 L N -1.810 119.431 121.223 0.030 0.000 2.131 110 L HA -0.446 3.928 4.340 0.056 0.000 0.210 110 L C 2.003 178.852 176.870 -0.036 0.000 1.092 110 L CA 3.233 58.070 54.840 -0.004 0.000 0.759 110 L CB -0.864 41.146 42.059 -0.082 0.000 0.903 110 L HN 0.047 8.286 8.230 0.016 0.000 0.435 111 K N -0.101 120.229 120.400 -0.117 0.000 2.097 111 K HA -0.382 3.867 4.320 -0.118 0.000 0.206 111 K C 2.427 178.868 176.600 -0.265 0.000 1.049 111 K CA 3.439 59.617 56.287 -0.181 0.000 0.933 111 K CB -0.339 32.013 32.500 -0.247 0.000 0.717 111 K HN 0.079 8.168 8.250 -0.120 0.089 0.442 112 R N -2.015 118.258 120.500 -0.378 0.000 2.090 112 R HA -0.164 3.783 4.340 -0.655 0.000 0.228 112 R C 2.745 178.698 176.300 -0.579 0.000 1.110 112 R CA 1.870 57.613 56.100 -0.594 0.000 0.973 112 R CB -0.751 29.169 30.300 -0.634 0.000 0.869 112 R HN -0.460 7.497 8.270 -0.367 0.093 0.440 113 Y N 0.495 120.578 120.300 -0.360 0.000 2.097 113 Y HA -0.478 3.948 4.550 -0.207 0.000 0.282 113 Y C 1.819 177.691 175.900 -0.046 0.000 1.152 113 Y CA 4.297 62.267 58.100 -0.216 0.000 1.136 113 Y CB -0.381 37.940 38.460 -0.232 0.000 0.975 113 Y HN -0.039 8.246 8.280 0.009 0.000 0.498 114 K N -0.470 119.978 120.400 0.081 0.000 2.032 114 K HA -0.457 3.930 4.320 0.111 0.000 0.209 114 K C 2.353 178.974 176.600 0.035 0.000 1.048 114 K CA 3.477 59.798 56.287 0.057 0.000 0.927 114 K CB -0.163 32.334 32.500 -0.004 0.000 0.712 114 K HN 0.037 8.311 8.250 0.040 0.000 0.441 115 E N -1.149 119.006 120.200 -0.076 0.000 2.085 115 E HA -0.298 4.228 4.350 -0.006 -0.180 0.194 115 E C 2.765 179.441 176.600 0.127 0.000 0.994 115 E CA 3.051 59.417 56.400 -0.055 0.000 0.801 115 E CB 0.007 29.588 29.700 -0.199 0.000 0.743 115 E HN -0.177 7.976 8.360 -0.169 0.105 0.453 116 Y N -1.922 118.436 120.300 0.096 0.000 2.337 116 Y HA -0.361 4.224 4.550 0.058 0.000 0.293 116 Y C 2.486 178.457 175.900 0.118 0.000 1.123 116 Y CA 1.569 59.745 58.100 0.126 0.000 1.201 116 Y CB 0.233 38.833 38.460 0.233 0.000 1.011 116 Y HN 0.009 8.165 8.280 -0.067 0.084 0.545 117 E N 0.104 120.514 120.200 0.352 0.000 2.047 117 E HA -0.268 4.428 4.350 0.095 -0.288 0.191 117 E C 2.226 178.890 176.600 0.107 0.000 0.987 117 E CA 2.962 59.484 56.400 0.204 0.000 0.799 117 E CB 0.217 30.071 29.700 0.258 0.000 0.752 117 E HN 0.228 8.821 8.360 0.389 0.000 0.449 118 E N -1.357 118.907 120.200 0.107 0.000 2.021 118 E HA -0.225 4.156 4.350 0.050 0.000 0.191 118 E C 2.756 179.389 176.600 0.055 0.000 0.971 118 E CA 2.217 58.655 56.400 0.064 0.000 0.825 118 E CB 0.155 29.884 29.700 0.049 0.000 0.788 118 E HN -0.024 8.412 8.360 0.126 0.000 0.460 119 E N -1.006 119.234 120.200 0.066 0.000 2.150 119 E HA -0.190 4.183 4.350 0.039 0.000 0.193 119 E C 2.109 178.747 176.600 0.063 0.000 0.985 119 E CA 1.880 58.315 56.400 0.059 0.000 0.814 119 E CB -0.148 29.589 29.700 0.062 0.000 0.752 119 E HN -0.454 7.948 8.360 0.071 0.000 0.466 120 G N -3.805 105.056 108.800 0.101 0.000 2.551 120 G HA2 0.022 4.112 3.960 0.094 0.000 0.216 120 G HA3 0.022 3.999 3.960 0.028 0.000 0.216 120 G C 0.265 175.161 174.900 -0.007 0.000 1.137 120 G CA -0.178 44.956 45.100 0.057 0.000 0.798 120 G HN -0.369 7.931 8.290 0.151 0.081 0.536 121 G N 0.795 109.596 108.800 0.001 0.000 2.155 121 G HA2 -0.304 3.633 3.960 -0.039 0.000 0.257 121 G HA3 -0.304 3.729 3.960 -0.019 -0.084 0.257 121 G C -0.420 174.419 174.900 -0.100 0.000 0.983 121 G CA 0.122 45.200 45.100 -0.036 0.000 0.676 121 G HN -0.693 7.412 8.290 0.035 0.206 0.528 122 V N 1.612 121.429 119.914 -0.162 0.000 2.508 122 V HA -0.138 3.792 4.120 -0.317 0.000 0.281 122 V C -0.334 175.497 176.094 -0.439 0.000 1.041 122 V CA 0.703 62.773 62.300 -0.384 0.000 1.016 122 V CB 0.494 31.919 31.823 -0.664 0.000 0.984 122 V HN -0.163 7.835 8.190 -0.093 0.136 0.478 123 K N 7.955 128.141 120.400 -0.355 0.000 2.257 123 K HA 0.167 4.413 4.320 -0.124 0.000 0.270 123 K C -0.483 175.975 176.600 -0.237 0.000 1.098 123 K CA -0.402 55.759 56.287 -0.210 0.000 0.943 123 K CB -0.469 31.974 32.500 -0.095 0.000 1.316 123 K HN 0.341 8.412 8.250 -0.298 0.000 0.447 124 F N 2.107 122.105 119.950 0.081 0.000 2.113 124 F HA -0.204 4.371 4.527 0.079 0.000 0.297 124 F C 0.783 176.627 175.800 0.072 0.000 1.103 124 F CA 1.523 59.583 58.000 0.099 0.000 1.248 124 F CB 0.305 39.424 39.000 0.198 0.000 0.999 124 F HN 0.024 8.304 8.300 -0.034 0.000 0.475 125 C N -0.152 119.281 119.300 0.223 0.000 2.358 125 C HA 0.113 4.650 4.460 0.128 0.000 0.342 125 C C -0.771 174.262 174.990 0.071 0.000 1.234 125 C CA -0.990 58.107 59.018 0.132 0.000 1.969 125 C CB 2.334 30.141 27.740 0.112 0.000 2.346 125 C HN -0.495 7.874 8.230 0.231 0.000 0.525 126 A N 3.825 126.676 122.820 0.051 0.000 2.327 126 A HA -0.041 4.291 4.320 0.020 0.000 0.255 126 A C -0.789 176.809 177.584 0.023 0.000 1.099 126 A CA -0.243 51.811 52.037 0.028 0.000 0.801 126 A CB 0.668 19.682 19.000 0.024 0.000 1.062 126 A HN 0.184 8.367 8.150 0.054 0.000 0.496 127 E N -0.003 120.205 120.200 0.014 0.000 2.465 127 E HA -0.289 4.069 4.350 0.012 0.000 0.260 127 E C 0.879 177.486 176.600 0.012 0.000 0.980 127 E CA 1.807 58.214 56.400 0.011 0.000 0.927 127 E CB 0.210 29.913 29.700 0.006 0.000 0.934 127 E HN 0.156 8.522 8.360 0.009 0.000 0.459 128 G N 2.361 111.168 108.800 0.012 0.000 2.175 128 G HA2 -0.297 3.668 3.960 0.009 0.000 0.244 128 G HA3 -0.297 3.667 3.960 0.008 0.000 0.244 128 G C 0.012 174.919 174.900 0.012 0.000 0.982 128 G CA 0.128 45.233 45.100 0.010 0.000 0.641 128 G HN 0.404 8.701 8.290 0.012 0.000 0.527 129 R N 0.000 120.510 120.500 0.017 0.000 2.786 129 R HA 0.000 4.348 4.340 0.014 0.000 0.208 129 R CA 0.000 56.112 56.100 0.020 0.000 0.921 129 R CB 0.000 30.316 30.300 0.026 0.000 0.687 129 R HN 0.000 8.219 8.270 0.020 0.063 0.535