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 1iu2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEYEEITLER GNSGLGFSIA GGTDNPHIGD DPSIFITKII PGGAAAQDGR DATA SEQUENCE LRVNDSILFV NEVDVREVTH SAAVEALKEA GSIVRLYVMR 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 1 M HA 0.000 4.467 4.480 -0.022 0.000 0.227 1 M C 0.000 176.229 176.300 -0.118 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.642 32.600 0.071 0.000 1.302 2 E N 3.324 123.472 120.200 -0.087 0.000 2.179 2 E HA 0.341 4.473 4.350 -0.362 0.000 0.275 2 E C -1.525 175.065 176.600 -0.017 0.000 0.945 2 E CA -1.554 54.745 56.400 -0.170 0.000 0.792 2 E CB 3.273 32.908 29.700 -0.109 0.000 1.125 2 E HN 0.642 8.869 8.360 -0.034 0.113 0.397 3 Y N 2.027 122.222 120.300 -0.175 0.000 2.383 3 Y HA 0.558 5.093 4.550 -0.430 -0.243 0.344 3 Y C 0.659 176.206 175.900 -0.588 0.000 0.986 3 Y CA -3.515 54.320 58.100 -0.441 0.000 1.175 3 Y CB 0.011 38.224 38.460 -0.412 0.000 1.152 3 Y HN 0.333 8.377 8.280 -0.393 0.000 0.511 4 E N 2.158 122.089 120.200 -0.450 0.000 2.281 4 E HA 0.456 4.748 4.350 -0.097 0.000 0.262 4 E C -1.856 174.625 176.600 -0.198 0.000 0.933 4 E CA -2.258 53.999 56.400 -0.238 0.000 0.809 4 E CB 3.247 32.893 29.700 -0.090 0.000 1.242 4 E HN 0.600 8.726 8.360 -0.390 0.000 0.418 5 E N 0.739 121.030 120.200 0.151 0.000 2.212 5 E HA 0.816 5.629 4.350 0.395 -0.226 0.268 5 E C -1.228 175.461 176.600 0.148 0.000 0.902 5 E CA -2.057 54.524 56.400 0.301 0.000 0.779 5 E CB 3.562 33.486 29.700 0.372 0.000 1.172 5 E HN 0.249 8.695 8.360 0.143 0.000 0.409 6 I N 5.340 125.996 120.570 0.143 0.000 2.497 6 I HA 0.371 4.592 4.170 0.084 0.000 0.284 6 I C -1.966 174.225 176.117 0.122 0.000 1.060 6 I CA -1.916 59.446 61.300 0.104 0.000 1.071 6 I CB 2.765 40.805 38.000 0.067 0.000 1.216 6 I HN 1.037 9.309 8.210 0.186 0.050 0.442 7 T N 11.455 126.068 114.554 0.098 0.000 2.737 7 T HA 0.117 4.636 4.350 0.098 -0.111 0.296 7 T C -0.936 173.819 174.700 0.092 0.000 0.922 7 T CA -0.028 62.126 62.100 0.089 0.000 1.079 7 T CB -0.418 68.489 68.868 0.065 0.000 0.892 7 T HN 0.401 8.692 8.240 0.084 0.000 0.514 8 L N 6.782 128.068 121.223 0.105 0.000 2.381 8 L HA 0.332 4.727 4.340 0.091 0.000 0.274 8 L C -1.901 175.006 176.870 0.062 0.000 0.988 8 L CA -1.772 53.129 54.840 0.101 0.000 0.824 8 L CB 4.105 46.263 42.059 0.164 0.000 1.263 8 L HN 0.961 9.134 8.230 0.109 0.122 0.410 9 E N 4.606 124.833 120.200 0.045 0.000 1.996 9 E HA 0.009 4.520 4.350 0.024 -0.146 0.280 9 E C -0.591 176.016 176.600 0.010 0.000 1.092 9 E CA -1.624 54.792 56.400 0.026 0.000 0.862 9 E CB -1.130 28.584 29.700 0.022 0.000 1.066 9 E HN 0.345 8.735 8.360 0.050 0.000 0.396 10 R N 6.584 127.082 120.500 -0.002 0.000 3.253 10 R HA -0.351 4.077 4.340 -0.041 -0.113 0.319 10 R C 0.561 176.849 176.300 -0.020 0.000 1.047 10 R CA 0.764 56.849 56.100 -0.025 0.000 0.970 10 R CB -1.345 28.936 30.300 -0.032 0.000 1.000 10 R HN 0.944 9.055 8.270 0.003 0.161 0.423 11 G N 3.718 112.507 108.800 -0.018 0.000 2.785 11 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.256 11 G HA3 -0.195 3.758 3.960 -0.011 0.000 0.256 11 G C -0.981 173.908 174.900 -0.018 0.000 1.248 11 G CA -0.371 44.721 45.100 -0.013 0.000 0.914 11 G HN -0.074 8.205 8.290 -0.018 0.000 0.580 12 N N -1.632 117.060 118.700 -0.013 0.000 2.334 12 N HA -0.272 4.460 4.740 -0.015 0.000 0.187 12 N C 0.646 176.144 175.510 -0.021 0.000 1.016 12 N CA 2.308 55.349 53.050 -0.015 0.000 0.879 12 N CB 0.076 38.556 38.487 -0.011 0.000 0.965 12 N HN 0.235 8.609 8.380 -0.009 0.000 0.438 13 S N -3.437 112.249 115.700 -0.024 0.000 2.492 13 S HA 0.063 4.516 4.470 -0.028 0.000 0.218 13 S C -0.683 173.891 174.600 -0.045 0.000 1.016 13 S CA 0.661 58.843 58.200 -0.030 0.000 0.916 13 S CB 1.363 64.548 63.200 -0.026 0.000 0.791 13 S HN 0.069 8.322 8.310 -0.021 0.044 0.513 14 G N -2.131 106.639 108.800 -0.051 0.000 2.339 14 G HA2 -0.093 3.824 3.960 -0.072 0.000 0.275 14 G HA3 -0.093 3.811 3.960 -0.094 0.000 0.275 14 G C -1.397 173.448 174.900 -0.092 0.000 1.323 14 G CA -0.668 44.386 45.100 -0.077 0.000 0.927 14 G HN -1.036 7.108 8.290 -0.040 0.122 0.486 15 L N 1.725 122.853 121.223 -0.158 0.000 1.973 15 L HA -0.132 4.148 4.340 -0.100 0.000 0.208 15 L C 1.065 177.852 176.870 -0.137 0.000 1.073 15 L CA 3.224 57.951 54.840 -0.188 0.000 0.746 15 L CB 0.508 42.327 42.059 -0.401 0.000 0.891 15 L HN 0.377 8.492 8.230 -0.192 0.000 0.433 16 G N -7.390 101.289 108.800 -0.201 0.000 2.215 16 G HA2 -0.221 3.717 3.960 -0.036 0.000 0.187 16 G HA3 -0.221 3.835 3.960 0.031 -0.078 0.187 16 G C -1.452 173.493 174.900 0.075 0.000 1.039 16 G CA -0.551 44.526 45.100 -0.039 0.000 0.771 16 G HN -0.345 7.746 8.290 -0.331 0.000 0.507 17 F N -3.197 116.753 119.950 -0.000 0.000 2.654 17 F HA 0.476 5.087 4.527 -0.009 -0.089 0.314 17 F C -2.878 172.914 175.800 -0.012 0.000 1.116 17 F CA -2.358 55.638 58.000 -0.005 0.000 1.017 17 F CB 2.304 41.305 39.000 0.001 0.000 1.285 17 F HN -0.726 7.299 8.300 -0.458 0.000 0.448 18 S N 2.720 118.550 115.700 0.215 0.000 2.525 18 S HA 0.432 4.937 4.470 0.058 0.000 0.278 18 S C -1.336 173.354 174.600 0.150 0.000 1.234 18 S CA -1.432 56.838 58.200 0.117 0.000 1.058 18 S CB 1.172 64.392 63.200 0.033 0.000 0.983 18 S HN 0.774 9.105 8.310 0.194 0.095 0.495 19 I N -0.444 120.203 120.570 0.128 0.000 2.562 19 I HA 0.312 4.442 4.170 -0.067 0.000 0.301 19 I C -2.670 173.317 176.117 -0.216 0.000 1.003 19 I CA -3.110 58.197 61.300 0.011 0.000 1.127 19 I CB 2.726 40.813 38.000 0.145 0.000 1.304 19 I HN 0.224 8.516 8.210 0.137 0.000 0.446 20 A N 2.097 124.528 122.820 -0.648 0.000 2.332 20 A HA 0.484 4.039 4.320 -1.276 0.000 0.300 20 A C -1.453 175.599 177.584 -0.888 0.000 1.153 20 A CA -1.524 49.840 52.037 -1.121 0.000 0.764 20 A CB 1.967 19.923 19.000 -1.740 0.000 1.174 20 A HN 0.932 8.593 8.150 -0.630 0.110 0.467 21 G N 0.994 109.355 108.800 -0.732 0.000 2.321 21 G HA2 -0.099 4.149 3.960 0.027 0.000 0.339 21 G HA3 -0.099 4.068 3.960 0.101 -0.147 0.339 21 G C -2.151 172.738 174.900 -0.017 0.000 1.518 21 G CA 0.203 45.228 45.100 -0.125 0.000 0.994 21 G HN -0.507 6.896 8.290 -1.477 0.000 0.668 22 G N -1.562 107.301 108.800 0.105 0.000 2.361 22 G HA2 -0.062 4.131 3.960 0.105 0.000 0.305 22 G HA3 -0.062 4.046 3.960 0.173 -0.044 0.305 22 G C 0.555 175.514 174.900 0.098 0.000 1.367 22 G CA 0.182 45.356 45.100 0.123 0.000 0.951 22 G HN -0.654 7.714 8.290 0.131 0.000 0.615 23 T N -2.537 112.062 114.554 0.074 0.000 3.025 23 T HA -0.208 4.170 4.350 0.047 0.000 0.270 23 T C -0.176 174.557 174.700 0.056 0.000 1.126 23 T CA 2.744 64.876 62.100 0.052 0.000 1.105 23 T CB -0.096 68.791 68.868 0.032 0.000 0.884 23 T HN 0.473 8.682 8.240 0.069 0.072 0.522 24 D N -1.856 118.590 120.400 0.078 0.000 2.455 24 D HA 0.118 4.790 4.640 0.053 0.000 0.228 24 D C -1.144 175.212 176.300 0.094 0.000 1.070 24 D CA 1.204 55.247 54.000 0.072 0.000 0.881 24 D CB 0.615 41.450 40.800 0.059 0.000 1.087 24 D HN -0.134 8.317 8.370 0.102 -0.020 0.498 25 N N -0.455 118.325 118.700 0.132 0.000 2.776 25 N HA 0.464 5.266 4.740 0.103 0.000 0.245 25 N C -2.037 173.520 175.510 0.079 0.000 1.121 25 N CA -2.314 50.809 53.050 0.121 0.000 0.852 25 N CB 1.165 39.788 38.487 0.226 0.000 1.142 25 N HN -0.219 8.160 8.380 0.152 0.092 0.514 26 P HA 0.235 4.956 4.420 0.120 -0.229 0.235 26 P C 0.214 177.590 177.300 0.126 0.000 1.720 26 P CA -0.002 63.158 63.100 0.100 0.000 1.003 26 P CB -1.860 29.880 31.700 0.067 0.000 1.968 27 H N 2.099 121.177 119.070 0.014 0.000 2.466 27 H HA -0.336 4.170 4.556 -0.083 0.000 0.297 27 H C -0.487 174.970 175.328 0.216 0.000 1.113 27 H CA 2.522 58.535 56.048 -0.057 0.000 1.273 27 H CB 0.018 29.516 29.762 -0.440 0.000 1.371 27 H HN 0.606 8.909 8.280 0.149 0.066 0.528 28 I N -2.299 118.461 120.570 0.316 0.000 3.950 28 I HA 0.077 4.392 4.170 0.241 0.000 0.217 28 I C 1.150 177.286 176.117 0.031 0.000 1.498 28 I CA -0.290 61.127 61.300 0.195 0.000 0.801 28 I CB 1.641 39.621 38.000 -0.033 0.000 1.804 28 I HN -0.606 7.799 8.210 0.394 0.042 0.837 29 G N 1.095 109.882 108.800 -0.023 0.000 3.455 29 G HA2 -0.101 3.851 3.960 -0.014 0.000 0.250 29 G HA3 -0.101 3.838 3.960 -0.035 0.000 0.250 29 G C -1.135 173.762 174.900 -0.005 0.000 1.071 29 G CA 0.454 45.541 45.100 -0.020 0.000 1.812 29 G HN 0.274 8.524 8.290 -0.067 0.000 0.643 30 D N -1.948 118.461 120.400 0.015 0.000 2.846 30 D HA -0.308 4.350 4.640 0.030 0.000 0.231 30 D C -1.897 174.415 176.300 0.020 0.000 1.102 30 D CA 1.427 55.439 54.000 0.020 0.000 0.744 30 D CB -0.655 40.152 40.800 0.010 0.000 1.092 30 D HN -0.367 7.931 8.370 0.027 0.088 0.437 31 D N -3.024 117.395 120.400 0.031 0.000 2.581 31 D HA 0.393 5.044 4.640 0.019 0.000 0.232 31 D C -1.348 174.985 176.300 0.055 0.000 1.143 31 D CA -2.617 51.398 54.000 0.025 0.000 0.881 31 D CB 2.152 42.947 40.800 -0.008 0.000 1.500 31 D HN -0.544 7.855 8.370 0.048 0.000 0.458 32 P HA 0.134 4.772 4.420 0.073 -0.174 0.245 32 P C -0.776 176.571 177.300 0.078 0.000 1.212 32 P CA 0.252 63.387 63.100 0.059 0.000 0.774 32 P CB 0.463 32.183 31.700 0.034 0.000 0.999 33 S N -0.032 115.708 115.700 0.068 0.000 2.670 33 S HA -0.171 4.319 4.470 0.033 0.000 0.308 33 S C -0.599 174.160 174.600 0.266 0.000 1.232 33 S CA 1.418 59.658 58.200 0.067 0.000 1.126 33 S CB -0.000 63.147 63.200 -0.087 0.000 0.897 33 S HN -0.347 7.899 8.310 0.040 0.088 0.508 34 I N 7.403 128.106 120.570 0.221 0.000 2.337 34 I HA -0.094 4.130 4.170 0.258 0.101 0.291 34 I C -1.797 174.554 176.117 0.390 0.000 1.046 34 I CA 0.013 61.471 61.300 0.265 0.000 1.324 34 I CB -0.858 37.225 38.000 0.140 0.000 1.409 34 I HN 0.483 8.765 8.210 0.120 0.000 0.494 35 F N 3.012 122.983 119.950 0.035 0.000 2.601 35 F HA 0.758 5.450 4.527 0.007 -0.161 0.309 35 F C -1.289 174.514 175.800 0.006 0.000 1.089 35 F CA -3.690 54.332 58.000 0.036 0.000 0.940 35 F CB 2.808 41.848 39.000 0.067 0.000 1.273 35 F HN 0.094 8.541 8.300 0.244 0.000 0.450 36 I N -0.981 119.607 120.570 0.029 0.000 2.938 36 I HA -0.205 3.919 4.170 -0.076 0.000 0.285 36 I C 0.056 176.089 176.117 -0.141 0.000 1.182 36 I CA 0.998 62.252 61.300 -0.076 0.000 1.388 36 I CB -0.099 37.834 38.000 -0.113 0.000 1.390 36 I HN 0.677 8.829 8.210 0.101 0.119 0.600 37 T N 1.396 115.854 114.554 -0.160 0.000 2.987 37 T HA 0.167 4.456 4.350 -0.101 0.000 0.248 37 T C -0.497 174.176 174.700 -0.046 0.000 0.997 37 T CA -0.415 61.593 62.100 -0.152 0.000 1.013 37 T CB 1.779 70.465 68.868 -0.304 0.000 1.077 37 T HN 0.707 8.885 8.240 -0.103 0.000 0.483 38 K N -0.353 120.041 120.400 -0.010 0.000 2.589 38 K HA 0.196 4.526 4.320 0.017 0.000 0.265 38 K C -2.618 174.031 176.600 0.082 0.000 0.935 38 K CA -0.234 56.067 56.287 0.024 0.000 0.850 38 K CB 2.508 35.015 32.500 0.012 0.000 1.372 38 K HN -0.385 7.867 8.250 0.004 0.000 0.420 39 I N 2.708 123.328 120.570 0.083 0.000 2.359 39 I HA 0.186 4.561 4.170 0.242 -0.059 0.294 39 I C -0.748 175.424 176.117 0.091 0.000 0.987 39 I CA -1.743 59.641 61.300 0.141 0.000 1.225 39 I CB 1.420 39.492 38.000 0.120 0.000 1.366 39 I HN 0.178 8.418 8.210 0.050 0.000 0.466 40 I N 3.844 124.467 120.570 0.088 0.000 2.396 40 I HA 0.418 4.611 4.170 0.038 0.000 0.289 40 I C -1.493 174.650 176.117 0.043 0.000 1.056 40 I CA -3.440 57.889 61.300 0.048 0.000 1.365 40 I CB -0.732 37.283 38.000 0.026 0.000 1.407 40 I HN 0.209 8.379 8.210 0.116 0.109 0.509 41 P HA -0.025 4.414 4.420 0.032 0.000 0.267 41 P C 0.364 177.677 177.300 0.021 0.000 1.205 41 P CA 0.690 63.806 63.100 0.027 0.000 0.765 41 P CB 0.083 31.796 31.700 0.021 0.000 0.828 42 G N 3.116 111.930 108.800 0.022 0.000 2.159 42 G HA2 -0.229 3.740 3.960 0.016 0.000 0.227 42 G HA3 -0.229 3.738 3.960 0.012 0.000 0.227 42 G C -0.764 174.146 174.900 0.016 0.000 0.986 42 G CA -0.359 44.751 45.100 0.016 0.000 0.651 42 G HN 0.455 8.761 8.290 0.026 0.000 0.523 43 G N -1.617 107.197 108.800 0.023 0.000 2.601 43 G HA2 0.522 4.487 3.960 0.009 0.000 0.317 43 G HA3 0.522 4.492 3.960 0.018 0.000 0.317 43 G C -0.815 174.105 174.900 0.032 0.000 1.246 43 G CA -1.849 43.263 45.100 0.020 0.000 1.012 43 G HN -0.778 7.480 8.290 0.031 0.051 0.494 44 A N -0.103 122.733 122.820 0.027 0.000 1.940 44 A HA -0.371 3.970 4.320 0.035 0.000 0.219 44 A C 1.761 179.391 177.584 0.078 0.000 1.176 44 A CA 3.174 55.236 52.037 0.041 0.000 0.631 44 A CB -0.272 18.746 19.000 0.029 0.000 0.814 44 A HN 0.213 8.369 8.150 0.009 0.000 0.446 45 A N -1.967 120.924 122.820 0.118 0.000 1.841 45 A HA -0.290 4.153 4.320 0.205 0.000 0.214 45 A C 1.652 179.307 177.584 0.118 0.000 1.195 45 A CA 2.997 55.150 52.037 0.193 0.000 0.611 45 A CB -0.879 18.351 19.000 0.383 0.000 0.835 45 A HN -0.216 7.980 8.150 0.095 0.011 0.443 46 A N -3.736 119.140 122.820 0.095 0.000 2.015 46 A HA -0.353 4.002 4.320 0.058 0.000 0.219 46 A C 2.044 179.656 177.584 0.046 0.000 1.163 46 A CA 2.192 54.266 52.037 0.062 0.000 0.646 46 A CB -0.669 18.362 19.000 0.052 0.000 0.806 46 A HN 0.170 8.380 8.150 0.100 0.000 0.448 47 Q N -2.836 116.991 119.800 0.045 0.000 2.172 47 Q HA -0.221 4.136 4.340 0.028 0.000 0.200 47 Q C 1.437 177.458 176.000 0.035 0.000 0.964 47 Q CA 2.320 58.144 55.803 0.034 0.000 0.855 47 Q CB 0.213 28.969 28.738 0.030 0.000 0.918 47 Q HN 0.080 8.249 8.270 0.052 0.133 0.444 48 D N -2.421 118.006 120.400 0.046 0.000 2.146 48 D HA -0.055 4.607 4.640 0.036 0.000 0.209 48 D C 0.844 177.166 176.300 0.038 0.000 0.973 48 D CA 1.097 55.123 54.000 0.044 0.000 0.860 48 D CB 1.689 42.523 40.800 0.057 0.000 1.015 48 D HN -0.404 7.892 8.370 0.057 0.109 0.465 49 G N -1.014 107.811 108.800 0.041 0.000 2.248 49 G HA2 -0.310 3.666 3.960 0.027 0.000 0.252 49 G HA3 -0.310 3.664 3.960 0.023 0.000 0.252 49 G C -0.027 174.885 174.900 0.021 0.000 1.085 49 G CA 0.300 45.417 45.100 0.028 0.000 0.845 49 G HN 0.277 8.600 8.290 0.055 0.000 0.494 50 R N -2.849 117.666 120.500 0.025 0.000 2.437 50 R HA 0.167 4.515 4.340 0.013 0.000 0.257 50 R C -1.234 175.062 176.300 -0.007 0.000 0.927 50 R CA -0.945 55.165 56.100 0.018 0.000 1.078 50 R CB 0.933 31.255 30.300 0.035 0.000 1.161 50 R HN 0.078 8.371 8.270 0.038 0.000 0.529 51 L N -1.297 119.908 121.223 -0.031 0.000 2.341 51 L HA 0.104 4.384 4.340 -0.101 0.000 0.267 51 L C -1.833 174.971 176.870 -0.110 0.000 1.009 51 L CA -0.949 53.825 54.840 -0.110 0.000 0.819 51 L CB 3.511 45.425 42.059 -0.241 0.000 1.323 51 L HN -0.483 7.742 8.230 -0.009 0.000 0.425 52 R N 1.763 122.185 120.500 -0.130 0.000 2.628 52 R HA 0.359 4.658 4.340 -0.068 0.000 0.288 52 R C -1.344 174.893 176.300 -0.104 0.000 0.980 52 R CA -2.299 53.748 56.100 -0.088 0.000 0.891 52 R CB 2.972 33.242 30.300 -0.049 0.000 1.188 52 R HN -0.287 8.088 8.270 -0.152 -0.196 0.450 53 V N 4.415 124.286 119.914 -0.070 0.000 3.230 53 V HA -0.333 3.734 4.120 -0.089 0.000 0.302 53 V C 0.166 176.263 176.094 0.004 0.000 1.158 53 V CA 2.172 64.444 62.300 -0.046 0.000 1.279 53 V CB 0.425 32.242 31.823 -0.009 0.000 0.983 53 V HN 0.222 8.383 8.190 -0.050 0.000 0.506 54 N N -1.361 117.372 118.700 0.056 0.000 2.965 54 N HA -0.335 4.777 4.740 0.326 -0.177 0.232 54 N C -1.114 174.509 175.510 0.189 0.000 0.913 54 N CA 1.566 54.735 53.050 0.199 0.000 0.981 54 N CB -0.197 38.391 38.487 0.169 0.000 1.077 54 N HN -0.373 7.876 8.380 0.020 0.144 0.589 55 D N -0.581 119.854 120.400 0.058 0.000 2.417 55 D HA 0.007 4.840 4.640 0.018 -0.182 0.250 55 D C -0.305 176.048 176.300 0.088 0.000 1.166 55 D CA 1.281 55.291 54.000 0.017 0.000 0.881 55 D CB 0.723 41.467 40.800 -0.093 0.000 1.164 55 D HN -0.715 7.560 8.370 -0.011 0.088 0.467 56 S N 5.622 121.369 115.700 0.078 0.000 2.411 56 S HA 0.251 4.955 4.470 0.250 -0.084 0.304 56 S C 0.595 175.215 174.600 0.033 0.000 1.098 56 S CA -0.639 57.621 58.200 0.101 0.000 1.068 56 S CB 0.422 63.616 63.200 -0.010 0.000 1.032 56 S HN -0.340 8.016 8.310 0.030 -0.028 0.511 57 I N 8.199 128.815 120.570 0.077 0.000 2.919 57 I HA -0.437 3.989 4.170 0.071 -0.213 0.299 57 I C -0.532 175.606 176.117 0.035 0.000 1.221 57 I CA 2.026 63.370 61.300 0.073 0.000 1.424 57 I CB -0.440 37.630 38.000 0.116 0.000 1.358 57 I HN 0.011 8.232 8.210 0.127 0.066 0.551 58 L N 4.922 126.184 121.223 0.066 0.000 2.500 58 L HA 0.130 4.448 4.340 -0.036 0.000 0.219 58 L C -0.288 176.674 176.870 0.153 0.000 1.057 58 L CA 0.648 55.531 54.840 0.071 0.000 0.854 58 L CB 1.403 43.492 42.059 0.049 0.000 1.078 58 L HN 0.942 9.096 8.230 0.124 0.151 0.480 59 F N -3.908 116.125 119.950 0.138 0.000 2.686 59 F HA 0.818 5.603 4.527 0.062 -0.220 0.311 59 F C -1.875 173.992 175.800 0.112 0.000 1.128 59 F CA -0.703 57.356 58.000 0.099 0.000 0.946 59 F CB 5.494 44.523 39.000 0.050 0.000 1.336 59 F HN -0.586 7.947 8.300 0.388 0.000 0.457 60 V N 1.138 121.211 119.914 0.266 0.000 2.555 60 V HA 0.321 4.568 4.120 0.211 0.000 0.283 60 V C -1.311 174.882 176.094 0.165 0.000 1.020 60 V CA -1.767 60.646 62.300 0.188 0.000 0.883 60 V CB 1.583 33.475 31.823 0.116 0.000 1.030 60 V HN 0.308 8.656 8.190 0.264 0.000 0.448 61 N N 9.405 128.195 118.700 0.151 0.000 2.858 61 N HA -0.341 4.449 4.740 0.083 0.000 0.221 61 N C -0.608 174.971 175.510 0.116 0.000 0.175 61 N CA 3.122 56.235 53.050 0.105 0.000 4.001 61 N CB -0.537 37.996 38.487 0.077 0.000 0.946 61 N HN 0.336 8.812 8.380 0.160 0.000 0.234 62 E N -0.354 119.945 120.200 0.164 0.000 3.042 62 E HA 0.161 4.646 4.350 0.226 0.000 0.144 62 E C -2.141 174.610 176.600 0.252 0.000 0.893 62 E CA -0.647 55.873 56.400 0.200 0.000 1.422 62 E CB 1.525 31.285 29.700 0.100 0.000 0.997 62 E HN 0.285 8.672 8.360 0.150 0.062 0.420 63 V N 0.659 120.705 119.914 0.220 0.000 2.680 63 V HA 0.080 4.196 4.120 -0.007 0.000 0.309 63 V C -2.045 173.720 176.094 -0.547 0.000 1.052 63 V CA -2.048 60.232 62.300 -0.033 0.000 0.908 63 V CB 3.477 35.277 31.823 -0.038 0.000 1.001 63 V HN -0.466 7.767 8.190 0.264 0.115 0.431 64 D N 4.752 124.695 120.400 -0.762 0.000 2.373 64 D HA 0.132 3.623 4.640 -2.154 -0.143 0.227 64 D C 0.444 176.439 176.300 -0.509 0.000 1.091 64 D CA -1.072 52.209 54.000 -1.198 0.000 0.840 64 D CB 0.277 40.573 40.800 -0.840 0.000 1.060 64 D HN 0.257 8.395 8.370 -0.387 0.000 0.502 65 V N -3.246 116.429 119.914 -0.398 0.000 3.490 65 V HA 0.043 4.080 4.120 -0.139 0.000 0.315 65 V C 0.845 176.867 176.094 -0.120 0.000 1.284 65 V CA -0.335 61.862 62.300 -0.172 0.000 1.233 65 V CB -0.205 31.570 31.823 -0.079 0.000 1.101 65 V HN -0.377 7.516 8.190 -0.495 0.000 0.425 66 R N 0.370 120.778 120.500 -0.153 0.000 2.189 66 R HA -0.183 4.118 4.340 -0.066 0.000 0.223 66 R C 0.110 176.382 176.300 -0.047 0.000 1.092 66 R CA 2.211 58.261 56.100 -0.083 0.000 0.989 66 R CB 0.046 30.304 30.300 -0.070 0.000 0.876 66 R HN -0.049 7.969 8.270 -0.239 0.109 0.457 67 E N -2.023 118.146 120.200 -0.052 0.000 3.918 67 E HA 0.130 4.473 4.350 -0.012 0.000 0.183 67 E C -1.468 175.119 176.600 -0.022 0.000 1.021 67 E CA -0.856 55.529 56.400 -0.026 0.000 1.431 67 E CB 1.187 30.874 29.700 -0.021 0.000 1.140 67 E HN -0.274 7.999 8.360 -0.081 0.039 0.435 68 V N -3.393 116.509 119.914 -0.019 0.000 2.715 68 V HA 0.403 4.516 4.120 -0.011 0.000 0.310 68 V C -0.480 175.628 176.094 0.023 0.000 1.054 68 V CA -2.643 59.652 62.300 -0.009 0.000 0.928 68 V CB 2.487 34.294 31.823 -0.026 0.000 1.007 68 V HN -0.840 7.338 8.190 -0.021 0.000 0.437 69 T N 1.941 116.511 114.554 0.026 0.000 2.900 69 T HA -0.065 4.509 4.350 0.066 -0.184 0.307 69 T C 0.992 175.748 174.700 0.093 0.000 1.065 69 T CA -0.223 61.908 62.100 0.053 0.000 1.105 69 T CB 1.382 70.266 68.868 0.028 0.000 0.979 69 T HN 0.216 8.463 8.240 0.011 0.000 0.544 70 H N 5.698 124.773 119.070 0.009 0.000 2.431 70 H HA -0.308 4.426 4.556 0.014 -0.170 0.297 70 H C 2.091 177.414 175.328 -0.009 0.000 1.115 70 H CA 3.472 59.523 56.048 0.004 0.000 1.277 70 H CB 0.213 29.975 29.762 0.001 0.000 1.372 70 H HN 0.668 9.142 8.280 0.197 -0.076 0.516 71 S N 0.119 115.744 115.700 -0.124 0.000 2.406 71 S HA -0.311 3.958 4.470 -0.335 0.000 0.228 71 S C 1.137 175.685 174.600 -0.087 0.000 1.020 71 S CA 3.646 61.731 58.200 -0.191 0.000 0.965 71 S CB -0.600 62.517 63.200 -0.138 0.000 0.798 71 S HN -0.440 7.826 8.310 -0.034 0.023 0.488 72 A N 1.993 124.794 122.820 -0.032 0.000 1.930 72 A HA -0.137 4.330 4.320 -0.029 -0.164 0.217 72 A C 1.629 179.211 177.584 -0.003 0.000 1.175 72 A CA 2.615 54.641 52.037 -0.018 0.000 0.627 72 A CB -0.888 18.105 19.000 -0.011 0.000 0.815 72 A HN -0.406 7.595 8.150 -0.013 0.142 0.443 73 A N -1.206 121.633 122.820 0.033 0.000 1.877 73 A HA -0.270 4.075 4.320 0.043 0.000 0.216 73 A C 2.020 179.637 177.584 0.054 0.000 1.186 73 A CA 3.063 55.139 52.037 0.064 0.000 0.620 73 A CB -0.696 18.381 19.000 0.130 0.000 0.822 73 A HN 0.125 8.226 8.150 0.051 0.079 0.443 74 V N -0.912 119.019 119.914 0.028 0.000 2.255 74 V HA -0.572 3.552 4.120 0.005 0.000 0.247 74 V C 1.930 177.992 176.094 -0.053 0.000 1.051 74 V CA 5.229 67.512 62.300 -0.029 0.000 1.018 74 V CB -0.166 31.575 31.823 -0.135 0.000 0.641 74 V HN -0.016 8.080 8.190 0.023 0.108 0.445 75 E N -0.270 119.896 120.200 -0.056 0.000 2.118 75 E HA -0.432 3.882 4.350 -0.059 0.000 0.195 75 E C 2.111 178.692 176.600 -0.032 0.000 0.992 75 E CA 3.145 59.516 56.400 -0.049 0.000 0.804 75 E CB -0.558 29.115 29.700 -0.045 0.000 0.741 75 E HN 0.354 8.553 8.360 -0.063 0.123 0.458 76 A N 0.055 122.867 122.820 -0.014 0.000 1.865 76 A HA -0.359 3.961 4.320 0.000 0.000 0.217 76 A C 2.173 179.758 177.584 0.002 0.000 1.191 76 A CA 3.187 55.226 52.037 0.003 0.000 0.623 76 A CB -0.522 18.490 19.000 0.021 0.000 0.826 76 A HN 0.129 8.048 8.150 -0.010 0.225 0.444 77 L N -4.333 116.884 121.223 -0.010 0.000 2.079 77 L HA -0.378 3.956 4.340 -0.010 0.000 0.210 77 L C 1.734 178.558 176.870 -0.076 0.000 1.081 77 L CA 2.598 57.405 54.840 -0.055 0.000 0.752 77 L CB -0.654 41.308 42.059 -0.162 0.000 0.896 77 L HN -0.487 7.741 8.230 -0.003 0.000 0.433 78 K N -5.475 114.883 120.400 -0.071 0.000 2.228 78 K HA -0.152 4.122 4.320 -0.076 0.000 0.202 78 K C 1.891 178.468 176.600 -0.038 0.000 1.051 78 K CA 1.250 57.499 56.287 -0.064 0.000 0.960 78 K CB -0.242 32.219 32.500 -0.064 0.000 0.743 78 K HN -0.612 7.482 8.250 -0.065 0.117 0.458 79 E N -1.675 118.510 120.200 -0.025 0.000 2.472 79 E HA -0.020 4.321 4.350 -0.015 0.000 0.196 79 E C 0.626 177.226 176.600 0.000 0.000 1.033 79 E CA 0.476 56.869 56.400 -0.012 0.000 0.886 79 E CB -0.572 29.122 29.700 -0.009 0.000 0.944 79 E HN 0.145 8.239 8.360 -0.025 0.251 0.492 80 A N -1.490 121.333 122.820 0.004 0.000 2.131 80 A HA -0.226 4.114 4.320 0.033 0.000 0.220 80 A C -0.064 177.530 177.584 0.016 0.000 1.158 80 A CA 1.777 53.827 52.037 0.021 0.000 0.665 80 A CB 0.031 19.050 19.000 0.031 0.000 0.795 80 A HN -0.072 7.906 8.150 -0.006 0.168 0.460 81 G N -3.770 105.031 108.800 0.003 0.000 3.299 81 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.251 81 G HA3 -0.372 3.593 3.960 0.008 0.000 0.251 81 G C -0.558 174.341 174.900 -0.001 0.000 1.741 81 G CA 0.884 45.985 45.100 0.002 0.000 1.151 81 G HN -0.453 7.775 8.290 -0.005 0.059 0.561 82 S N 0.712 116.415 115.700 0.006 0.000 3.669 82 S HA 0.187 4.656 4.470 -0.002 0.000 0.171 82 S C -0.726 173.883 174.600 0.015 0.000 0.855 82 S CA 0.100 58.303 58.200 0.005 0.000 1.037 82 S CB 1.848 65.051 63.200 0.006 0.000 1.477 82 S HN -0.239 8.078 8.310 0.011 0.000 0.854 83 I N 4.277 124.860 120.570 0.021 0.000 2.243 83 I HA 0.073 4.465 4.170 0.037 -0.200 0.297 83 I C -1.363 174.779 176.117 0.041 0.000 1.161 83 I CA -1.276 60.044 61.300 0.032 0.000 1.298 83 I CB -0.382 37.635 38.000 0.029 0.000 1.475 83 I HN -0.052 8.168 8.210 0.018 0.000 0.561 84 V N 8.625 128.571 119.914 0.053 0.000 2.472 84 V HA 0.212 4.365 4.120 0.056 0.000 0.290 84 V C -1.475 174.676 176.094 0.094 0.000 1.037 84 V CA -2.911 59.429 62.300 0.067 0.000 0.908 84 V CB 3.150 35.014 31.823 0.068 0.000 0.985 84 V HN 0.660 8.809 8.190 0.053 0.072 0.454 85 R N 8.710 129.265 120.500 0.091 0.000 2.248 85 R HA 0.057 4.613 4.340 0.118 -0.145 0.337 85 R C -0.888 175.507 176.300 0.158 0.000 1.106 85 R CA -0.661 55.506 56.100 0.112 0.000 0.959 85 R CB -0.652 29.695 30.300 0.078 0.000 1.075 85 R HN 0.482 8.796 8.270 0.074 0.000 0.480 86 L N 4.919 126.260 121.223 0.197 0.000 2.312 86 L HA 0.109 4.693 4.340 0.247 -0.096 0.281 86 L C -1.158 175.894 176.870 0.303 0.000 1.070 86 L CA -0.826 54.160 54.840 0.244 0.000 0.805 86 L CB 1.192 43.410 42.059 0.264 0.000 1.174 86 L HN 0.828 9.055 8.230 0.184 0.113 0.434 87 Y N 4.542 124.924 120.300 0.136 0.000 2.330 87 Y HA 0.875 5.714 4.550 0.092 -0.233 0.336 87 Y C -0.457 175.489 175.900 0.078 0.000 1.036 87 Y CA -1.546 56.622 58.100 0.114 0.000 1.125 87 Y CB 2.106 40.662 38.460 0.159 0.000 1.194 87 Y HN 0.522 8.927 8.280 0.402 0.116 0.469 88 V N -1.513 118.314 119.914 -0.145 0.000 3.160 88 V HA 0.726 4.986 4.120 -0.058 -0.174 0.310 88 V C -1.886 174.105 176.094 -0.171 0.000 1.181 88 V CA -3.382 58.848 62.300 -0.116 0.000 1.047 88 V CB 4.433 36.209 31.823 -0.078 0.000 1.068 88 V HN 1.010 8.997 8.190 -0.338 0.000 0.441 89 M N -0.570 118.983 119.600 -0.078 0.000 2.478 89 M HA 0.428 5.130 4.480 0.137 -0.140 0.327 89 M C -0.660 175.648 176.300 0.014 0.000 1.187 89 M CA -0.448 54.865 55.300 0.022 0.000 1.022 89 M CB 2.952 35.564 32.600 0.021 0.000 1.629 89 M HN 0.146 8.371 8.290 -0.053 0.033 0.461 90 R N -0.072 120.448 120.500 0.034 0.000 2.510 90 R HA 0.356 4.693 4.340 -0.005 0.000 0.294 90 R C -1.874 174.423 176.300 -0.006 0.000 1.056 90 R CA -1.016 55.084 56.100 -0.001 0.000 0.918 90 R CB 3.668 33.956 30.300 -0.019 0.000 1.187 90 R HN 0.269 8.590 8.270 0.085 0.000 0.437 91 R N 0.000 120.492 120.500 -0.013 0.000 2.786 91 R HA 0.000 4.327 4.340 -0.021 0.000 0.208 91 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 91 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 91 R HN 0.000 8.262 8.270 -0.013 0.000 0.535