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 1f8h_1_A DATA FIRST_RESID 6 DATA SEQUENCE PWAVKPEDKA KYDAIFDSLS PVNGFLSGDK VKPVLLNSKL PVDILGRVWE DATA SEQUENCE LSDIDHDGML DRDEFAVAMF LVYCALEKEP VPMSLPPALV PPSKR 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 6 P HA 0.000 4.465 4.420 0.075 0.000 0.216 6 P C 0.000 177.393 177.300 0.155 0.000 1.155 6 P CA 0.000 63.147 63.100 0.078 0.000 0.800 6 P CB 0.000 31.729 31.700 0.048 0.000 0.726 7 W N 0.990 122.254 121.300 -0.061 0.000 2.335 7 W HA 0.141 4.921 4.660 -0.066 -0.159 0.306 7 W C 0.205 176.649 176.519 -0.125 0.000 1.216 7 W CA -3.232 54.066 57.345 -0.078 0.000 1.237 7 W CB 0.020 29.438 29.460 -0.070 0.000 1.243 7 W HN -0.054 8.286 8.180 0.267 0.000 0.493 8 A N 6.817 129.619 122.820 -0.029 0.000 2.054 8 A HA -0.291 3.885 4.320 -0.239 0.000 0.223 8 A C -0.605 176.530 177.584 -0.749 0.000 1.169 8 A CA 2.205 54.019 52.037 -0.371 0.000 0.655 8 A CB 0.077 18.849 19.000 -0.380 0.000 0.812 8 A HN 0.977 9.165 8.150 0.277 0.128 0.462 9 V N -2.842 116.303 119.914 -1.282 0.000 2.472 9 V HA -0.078 3.513 4.120 -0.881 0.000 0.290 9 V C -1.143 174.367 176.094 -0.974 0.000 1.037 9 V CA -0.484 61.047 62.300 -1.282 0.000 0.908 9 V CB 1.484 32.242 31.823 -1.775 0.000 0.985 9 V HN -0.330 6.704 8.190 -1.862 0.039 0.454 10 K N 5.064 125.111 120.400 -0.588 0.000 2.419 10 K HA 0.305 4.481 4.320 -0.240 0.000 0.246 10 K C -0.670 175.747 176.600 -0.307 0.000 1.037 10 K CA -2.283 53.802 56.287 -0.338 0.000 0.982 10 K CB 0.347 32.701 32.500 -0.244 0.000 1.283 10 K HN 0.046 7.975 8.250 -0.535 0.000 0.500 11 P HA -0.068 4.307 4.420 -0.074 0.000 0.220 11 P C 0.628 177.825 177.300 -0.172 0.000 1.152 11 P CA 2.459 65.490 63.100 -0.115 0.000 0.812 11 P CB 0.024 31.690 31.700 -0.057 0.000 0.792 12 E N -1.696 118.390 120.200 -0.191 0.000 2.158 12 E HA -0.149 4.105 4.350 -0.159 0.000 0.191 12 E C 2.281 178.687 176.600 -0.324 0.000 0.982 12 E CA 2.469 58.749 56.400 -0.199 0.000 0.823 12 E CB -1.053 28.553 29.700 -0.155 0.000 0.766 12 E HN 0.440 8.676 8.360 -0.177 0.017 0.468 13 D N -1.224 118.915 120.400 -0.436 0.000 2.162 13 D HA -0.167 4.082 4.640 -0.652 0.000 0.203 13 D C 1.578 177.015 176.300 -1.438 0.000 0.967 13 D CA 2.961 56.506 54.000 -0.758 0.000 0.840 13 D CB -0.113 40.371 40.800 -0.526 0.000 0.972 13 D HN 0.087 8.149 8.370 -0.370 0.086 0.482 14 K N -0.554 119.363 120.400 -0.805 0.000 2.365 14 K HA -0.195 3.878 4.320 -0.413 0.000 0.197 14 K C 1.535 177.990 176.600 -0.242 0.000 1.042 14 K CA 2.190 58.200 56.287 -0.462 0.000 0.987 14 K CB -0.070 32.322 32.500 -0.179 0.000 0.779 14 K HN -0.099 7.813 8.250 -0.564 0.000 0.484 15 A N -0.569 122.093 122.820 -0.263 0.000 1.897 15 A HA -0.198 4.083 4.320 -0.065 0.000 0.215 15 A C 1.342 178.888 177.584 -0.063 0.000 1.181 15 A CA 2.986 54.952 52.037 -0.119 0.000 0.620 15 A CB -0.521 18.409 19.000 -0.117 0.000 0.821 15 A HN -0.214 7.580 8.150 -0.341 0.151 0.443 16 K N -2.211 118.109 120.400 -0.134 0.000 2.155 16 K HA -0.240 4.126 4.320 0.077 0.000 0.203 16 K C 2.125 178.923 176.600 0.329 0.000 1.052 16 K CA 2.812 59.133 56.287 0.058 0.000 0.948 16 K CB -0.224 32.282 32.500 0.011 0.000 0.728 16 K HN -0.763 7.297 8.250 -0.317 0.000 0.448 17 Y N -1.238 119.174 120.300 0.187 0.000 2.242 17 Y HA -0.074 4.751 4.550 0.458 0.000 0.291 17 Y C 2.478 178.567 175.900 0.315 0.000 1.137 17 Y CA -0.340 57.966 58.100 0.344 0.000 1.181 17 Y CB -1.227 37.407 38.460 0.291 0.000 0.989 17 Y HN -0.650 7.432 8.280 -0.158 0.104 0.527 18 D N -1.508 119.064 120.400 0.286 0.000 2.264 18 D HA -0.199 4.412 4.640 -0.048 0.000 0.208 18 D C 1.847 178.274 176.300 0.212 0.000 0.966 18 D CA 3.184 57.250 54.000 0.109 0.000 0.864 18 D CB -0.612 40.179 40.800 -0.014 0.000 0.933 18 D HN -0.043 8.352 8.370 0.209 0.100 0.499 19 A N -0.768 122.169 122.820 0.195 0.000 1.935 19 A HA -0.106 4.289 4.320 0.126 0.000 0.214 19 A C 1.132 178.804 177.584 0.148 0.000 1.178 19 A CA 2.503 54.631 52.037 0.152 0.000 0.640 19 A CB -0.066 19.012 19.000 0.129 0.000 0.825 19 A HN -0.806 7.307 8.150 0.212 0.165 0.447 20 I N -2.777 117.929 120.570 0.227 0.000 2.617 20 I HA -0.364 3.903 4.170 0.162 0.000 0.256 20 I C 1.169 177.196 176.117 -0.150 0.000 1.167 20 I CA 2.977 64.405 61.300 0.212 0.000 1.469 20 I CB 0.333 38.642 38.000 0.513 0.000 1.098 20 I HN -0.579 7.824 8.210 0.322 0.000 0.436 21 F N -1.058 118.514 119.950 -0.629 0.000 2.206 21 F HA -0.268 2.847 4.527 -2.353 0.000 0.298 21 F C 1.084 176.576 175.800 -0.514 0.000 1.090 21 F CA 2.210 59.445 58.000 -1.274 0.000 1.323 21 F CB 0.772 39.216 39.000 -0.926 0.000 1.028 21 F HN -0.205 7.944 8.300 0.090 0.205 0.492 22 D N -2.106 118.240 120.400 -0.091 0.000 2.340 22 D HA -0.069 4.306 4.640 -0.443 0.000 0.220 22 D C 0.701 176.918 176.300 -0.137 0.000 1.039 22 D CA 0.692 54.603 54.000 -0.149 0.000 0.866 22 D CB -0.296 40.602 40.800 0.164 0.000 0.913 22 D HN -0.389 7.918 8.370 0.206 0.186 0.523 23 S N -1.798 113.826 115.700 -0.126 0.000 2.575 23 S HA -0.024 4.424 4.470 -0.036 0.000 0.215 23 S C 0.484 175.033 174.600 -0.086 0.000 0.966 23 S CA 0.950 59.115 58.200 -0.060 0.000 0.911 23 S CB -0.199 63.004 63.200 0.005 0.000 0.780 23 S HN -0.730 7.281 8.310 -0.157 0.206 0.514 24 L N -0.828 120.291 121.223 -0.174 0.000 2.693 24 L HA 0.191 4.490 4.340 -0.068 0.000 0.235 24 L C -1.274 175.501 176.870 -0.158 0.000 1.127 24 L CA -0.318 54.440 54.840 -0.136 0.000 0.914 24 L CB 0.806 42.776 42.059 -0.147 0.000 1.193 24 L HN -0.920 7.071 8.230 -0.286 0.067 0.502 25 S N -4.471 111.102 115.700 -0.210 0.000 3.817 25 S HA -0.099 4.282 4.470 -0.149 0.000 0.690 25 S C -2.417 172.036 174.600 -0.245 0.000 0.542 25 S CA -0.210 57.886 58.200 -0.174 0.000 1.437 25 S CB -0.319 62.826 63.200 -0.092 0.000 0.843 25 S HN -0.264 7.739 8.310 -0.244 0.160 0.992 26 P HA 0.120 4.362 4.420 -0.534 -0.143 0.275 26 P C -0.924 176.316 177.300 -0.101 0.000 1.228 26 P CA -0.682 62.169 63.100 -0.416 0.000 0.786 26 P CB 0.798 32.161 31.700 -0.562 0.000 0.927 27 V N 3.280 123.205 119.914 0.018 0.000 2.325 27 V HA -0.022 4.138 4.120 0.067 0.000 0.280 27 V C -0.443 175.796 176.094 0.241 0.000 1.016 27 V CA -0.493 61.872 62.300 0.108 0.000 0.818 27 V CB 1.114 32.999 31.823 0.104 0.000 1.019 27 V HN 0.372 8.524 8.190 0.034 0.059 0.434 28 N N 7.961 126.778 118.700 0.196 0.000 2.708 28 N HA -0.293 4.552 4.740 0.174 0.000 0.251 28 N C -0.294 175.409 175.510 0.322 0.000 1.123 28 N CA 0.347 53.551 53.050 0.257 0.000 0.739 28 N CB -0.138 38.516 38.487 0.279 0.000 1.113 28 N HN 0.754 9.210 8.380 0.128 0.000 0.561 29 G N -7.239 101.685 108.800 0.206 0.000 2.207 29 G HA2 -0.341 3.783 3.960 0.273 0.000 0.216 29 G HA3 -0.341 3.470 3.960 -0.249 0.000 0.216 29 G C -2.138 172.454 174.900 -0.513 0.000 1.053 29 G CA -0.266 44.809 45.100 -0.040 0.000 0.764 29 G HN 0.021 8.385 8.290 0.205 0.048 0.495 30 F N -2.463 117.634 119.950 0.246 0.000 2.641 30 F HA 0.303 5.015 4.527 0.307 0.000 0.308 30 F C -1.948 173.880 175.800 0.048 0.000 1.105 30 F CA -0.935 57.185 58.000 0.201 0.000 0.964 30 F CB 3.774 42.853 39.000 0.130 0.000 1.294 30 F HN -0.637 7.823 8.300 0.251 -0.010 0.442 31 L N 0.898 122.287 121.223 0.277 0.000 2.362 31 L HA 0.403 4.749 4.340 0.010 0.000 0.275 31 L C -0.879 176.178 176.870 0.312 0.000 0.998 31 L CA -1.252 53.673 54.840 0.143 0.000 0.820 31 L CB 3.701 45.815 42.059 0.092 0.000 1.270 31 L HN 0.335 8.779 8.230 0.407 0.030 0.415 32 S N 2.475 118.317 115.700 0.238 0.000 2.580 32 S HA 0.277 5.142 4.470 0.358 -0.180 0.274 32 S C 2.089 176.871 174.600 0.303 0.000 1.329 32 S CA -0.857 57.507 58.200 0.274 0.000 1.036 32 S CB 0.597 63.881 63.200 0.139 0.000 0.919 32 S HN 0.377 8.774 8.310 0.144 0.000 0.515 33 G N 2.070 111.013 108.800 0.239 0.000 2.517 33 G HA2 -0.503 3.597 3.960 0.233 0.000 0.222 33 G HA3 -0.503 3.171 3.960 -0.476 0.000 0.222 33 G C 0.593 175.503 174.900 0.017 0.000 1.109 33 G CA 2.462 47.538 45.100 -0.040 0.000 0.746 33 G HN 0.236 8.667 8.290 0.235 0.000 0.576 34 D N -0.219 120.198 120.400 0.028 0.000 2.263 34 D HA -0.161 4.472 4.640 -0.011 0.000 0.208 34 D C 1.164 177.497 176.300 0.054 0.000 0.971 34 D CA 2.051 56.062 54.000 0.019 0.000 0.867 34 D CB -0.279 40.531 40.800 0.015 0.000 0.929 34 D HN -0.066 8.284 8.370 0.041 0.045 0.492 35 K N -3.357 117.107 120.400 0.107 0.000 2.313 35 K HA 0.064 4.426 4.320 0.071 0.000 0.197 35 K C 2.118 178.844 176.600 0.210 0.000 1.061 35 K CA 1.622 57.976 56.287 0.112 0.000 0.980 35 K CB 1.727 34.268 32.500 0.069 0.000 0.888 35 K HN 0.173 8.317 8.250 0.146 0.193 0.502 36 V N 0.863 120.965 119.914 0.313 0.000 2.379 36 V HA -0.388 4.036 4.120 0.506 0.000 0.243 36 V C 0.851 177.063 176.094 0.197 0.000 1.035 36 V CA 4.502 67.037 62.300 0.393 0.000 1.035 36 V CB 0.078 32.249 31.823 0.580 0.000 0.673 36 V HN 0.007 8.305 8.190 0.312 0.079 0.457 37 K N 0.599 121.071 120.400 0.120 0.000 2.077 37 K HA -0.258 4.060 4.320 -0.004 0.000 0.213 37 K C -0.899 175.712 176.600 0.018 0.000 1.051 37 K CA 5.647 61.942 56.287 0.013 0.000 0.929 37 K CB -1.834 30.633 32.500 -0.055 0.000 0.715 37 K HN 0.584 8.760 8.250 0.126 0.150 0.451 38 P HA -0.107 4.317 4.420 0.007 0.000 0.219 38 P C 1.501 178.825 177.300 0.039 0.000 1.150 38 P CA 2.575 65.692 63.100 0.028 0.000 0.814 38 P CB -0.460 31.261 31.700 0.035 0.000 0.787 39 V N -1.745 118.218 119.914 0.082 0.000 2.515 39 V HA -0.330 3.843 4.120 0.089 0.000 0.250 39 V C 0.953 177.033 176.094 -0.023 0.000 1.058 39 V CA 3.639 65.991 62.300 0.087 0.000 1.064 39 V CB -0.069 31.899 31.823 0.241 0.000 0.675 39 V HN -0.716 7.406 8.190 0.117 0.138 0.461 40 L N -3.411 117.790 121.223 -0.036 0.000 2.249 40 L HA -0.223 4.021 4.340 -0.161 0.000 0.207 40 L C 1.870 178.692 176.870 -0.080 0.000 1.090 40 L CA 1.978 56.762 54.840 -0.094 0.000 0.802 40 L CB 0.040 42.065 42.059 -0.058 0.000 0.947 40 L HN 0.117 8.140 8.230 0.010 0.213 0.453 41 L N -1.844 119.351 121.223 -0.047 0.000 2.465 41 L HA -0.199 4.111 4.340 -0.050 0.000 0.224 41 L C 2.094 178.938 176.870 -0.043 0.000 1.145 41 L CA 2.474 57.288 54.840 -0.043 0.000 0.834 41 L CB -0.754 41.287 42.059 -0.029 0.000 0.944 41 L HN 0.602 8.626 8.230 -0.027 0.189 0.451 42 N N -1.474 117.198 118.700 -0.047 0.000 2.422 42 N HA -0.050 4.675 4.740 -0.024 0.000 0.181 42 N C 0.708 176.175 175.510 -0.070 0.000 1.080 42 N CA 1.375 54.402 53.050 -0.040 0.000 0.893 42 N CB 0.153 38.628 38.487 -0.019 0.000 0.973 42 N HN -0.532 7.646 8.380 -0.048 0.173 0.456 43 S N -1.103 114.527 115.700 -0.117 0.000 2.660 43 S HA -0.073 4.286 4.470 -0.185 0.000 0.223 43 S C -0.079 174.468 174.600 -0.089 0.000 0.963 43 S CA 0.591 58.696 58.200 -0.159 0.000 0.932 43 S CB 0.156 63.215 63.200 -0.235 0.000 0.775 43 S HN -0.514 7.555 8.310 -0.116 0.172 0.531 44 K N -2.950 117.414 120.400 -0.059 0.000 3.426 44 K HA -0.364 3.939 4.320 -0.029 0.000 0.315 44 K C -0.890 175.686 176.600 -0.041 0.000 1.293 44 K CA 1.284 57.549 56.287 -0.037 0.000 0.955 44 K CB -1.026 31.460 32.500 -0.022 0.000 1.238 44 K HN -0.563 7.550 8.250 -0.057 0.103 0.441 45 L N -1.056 120.133 121.223 -0.058 0.000 2.399 45 L HA 0.378 4.691 4.340 -0.044 0.000 0.265 45 L C -1.919 174.922 176.870 -0.048 0.000 1.089 45 L CA -2.696 52.111 54.840 -0.055 0.000 0.802 45 L CB 0.806 42.819 42.059 -0.077 0.000 1.180 45 L HN -0.797 7.310 8.230 -0.074 0.078 0.454 46 P HA 0.043 4.442 4.420 -0.035 0.000 0.274 46 P C -0.023 177.252 177.300 -0.042 0.000 1.256 46 P CA -0.869 62.209 63.100 -0.037 0.000 0.795 46 P CB 0.842 32.523 31.700 -0.030 0.000 1.038 47 V N 0.256 120.146 119.914 -0.041 0.000 3.241 47 V HA -0.316 3.773 4.120 -0.050 0.000 0.269 47 V C 1.117 177.187 176.094 -0.040 0.000 1.151 47 V CA 2.696 64.968 62.300 -0.047 0.000 1.158 47 V CB -0.316 31.477 31.823 -0.051 0.000 0.764 47 V HN 0.365 8.532 8.190 -0.038 0.000 0.508 48 D N 0.151 120.531 120.400 -0.035 0.000 2.224 48 D HA -0.154 4.471 4.640 -0.026 0.000 0.205 48 D C 1.748 178.031 176.300 -0.028 0.000 0.965 48 D CA 3.410 57.393 54.000 -0.028 0.000 0.852 48 D CB -0.384 40.401 40.800 -0.025 0.000 0.947 48 D HN 0.323 8.593 8.370 -0.034 0.080 0.494 49 I N -1.174 119.374 120.570 -0.038 0.000 2.585 49 I HA -0.201 3.941 4.170 -0.046 0.000 0.254 49 I C 1.297 177.386 176.117 -0.048 0.000 1.129 49 I CA 0.574 61.844 61.300 -0.049 0.000 1.455 49 I CB -0.538 37.424 38.000 -0.064 0.000 1.111 49 I HN -0.464 7.595 8.210 -0.040 0.126 0.433 50 L N -1.899 119.298 121.223 -0.042 0.000 2.240 50 L HA -0.104 4.221 4.340 -0.026 0.000 0.211 50 L C 2.810 179.697 176.870 0.028 0.000 1.106 50 L CA 2.490 57.319 54.840 -0.019 0.000 0.793 50 L CB -1.121 40.916 42.059 -0.038 0.000 0.927 50 L HN -0.295 7.907 8.230 -0.047 0.000 0.446 51 G N -2.423 106.374 108.800 -0.005 0.000 2.448 51 G HA2 -0.218 3.717 3.960 -0.041 0.000 0.218 51 G HA3 -0.218 3.789 3.960 -0.031 -0.066 0.218 51 G C 0.442 175.374 174.900 0.053 0.000 1.135 51 G CA 1.661 46.757 45.100 -0.007 0.000 0.784 51 G HN 0.595 8.723 8.290 -0.024 0.148 0.543 52 R N 0.319 120.842 120.500 0.038 0.000 2.195 52 R HA 0.106 4.481 4.340 0.060 0.000 0.197 52 R C 1.573 177.898 176.300 0.040 0.000 0.990 52 R CA 1.530 57.655 56.100 0.042 0.000 1.048 52 R CB 0.531 30.835 30.300 0.006 0.000 0.997 52 R HN -0.716 7.427 8.270 0.011 0.134 0.502 53 V N 0.822 120.742 119.914 0.010 0.000 2.453 53 V HA -0.383 3.679 4.120 -0.098 0.000 0.247 53 V C 1.172 177.267 176.094 0.003 0.000 1.048 53 V CA 5.235 67.502 62.300 -0.056 0.000 1.049 53 V CB 0.285 32.032 31.823 -0.127 0.000 0.672 53 V HN 0.623 8.607 8.190 0.004 0.208 0.457 54 W N -0.317 120.927 121.300 -0.095 0.000 2.354 54 W HA -0.430 4.188 4.660 -0.071 0.000 0.315 54 W C 0.767 177.285 176.519 -0.002 0.000 1.206 54 W CA 3.787 61.100 57.345 -0.054 0.000 1.290 54 W CB -0.106 29.330 29.460 -0.040 0.000 1.152 54 W HN -0.142 8.070 8.180 0.235 0.109 0.489 55 E N -1.811 118.598 120.200 0.347 0.000 2.033 55 E HA -0.437 4.074 4.350 0.268 0.000 0.199 55 E C 1.661 178.288 176.600 0.045 0.000 1.011 55 E CA 3.262 59.784 56.400 0.205 0.000 0.815 55 E CB -0.393 29.414 29.700 0.179 0.000 0.755 55 E HN -0.762 7.871 8.360 0.455 0.000 0.451 56 L N -4.802 116.445 121.223 0.040 0.000 2.353 56 L HA -0.217 4.172 4.340 0.082 0.000 0.220 56 L C 0.791 177.665 176.870 0.007 0.000 1.133 56 L CA 1.875 56.741 54.840 0.043 0.000 0.798 56 L CB 0.167 42.245 42.059 0.031 0.000 0.922 56 L HN -0.507 7.753 8.230 0.050 0.000 0.445 57 S N -3.236 112.407 115.700 -0.096 0.000 2.439 57 S HA -0.123 4.322 4.470 -0.042 0.000 0.224 57 S C 0.049 174.509 174.600 -0.233 0.000 1.029 57 S CA 0.915 59.022 58.200 -0.155 0.000 0.946 57 S CB 0.803 63.846 63.200 -0.261 0.000 0.797 57 S HN -0.907 7.145 8.310 -0.115 0.189 0.504 58 D N 3.496 123.669 120.400 -0.379 0.000 2.398 58 D HA -0.027 4.373 4.640 -0.401 0.000 0.250 58 D C 0.305 176.602 176.300 -0.005 0.000 1.287 58 D CA 1.216 55.038 54.000 -0.295 0.000 0.992 58 D CB -0.165 40.457 40.800 -0.297 0.000 1.071 58 D HN 0.293 8.188 8.370 -0.423 0.221 0.514 59 I N 3.165 123.696 120.570 -0.065 0.000 2.761 59 I HA -0.208 3.898 4.170 -0.107 0.000 0.261 59 I C 0.536 176.492 176.117 -0.267 0.000 1.198 59 I CA 1.278 62.507 61.300 -0.118 0.000 1.482 59 I CB -0.314 37.645 38.000 -0.068 0.000 1.100 59 I HN -0.699 7.580 8.210 -0.069 -0.111 0.445 60 D N -3.882 116.423 120.400 -0.158 0.000 2.441 60 D HA -0.030 4.461 4.640 -0.248 0.000 0.210 60 D C -0.352 175.902 176.300 -0.077 0.000 1.102 60 D CA -0.062 53.841 54.000 -0.162 0.000 0.840 60 D CB 0.371 41.179 40.800 0.014 0.000 0.990 60 D HN -0.030 8.577 8.370 -0.038 -0.260 0.505 61 H N -3.149 115.950 119.070 0.049 0.000 2.770 61 H HA -0.318 4.493 4.556 0.145 -0.168 0.309 61 H C -0.720 174.675 175.328 0.110 0.000 1.206 61 H CA 0.409 56.517 56.048 0.099 0.000 1.147 61 H CB -2.455 27.354 29.762 0.078 0.000 1.422 61 H HN 0.044 8.337 8.280 0.140 0.070 0.420 62 D N -1.329 119.203 120.400 0.220 0.000 2.395 62 D HA 0.042 4.747 4.640 0.108 0.000 0.213 62 D C 1.171 177.599 176.300 0.213 0.000 1.110 62 D CA -0.727 53.353 54.000 0.134 0.000 0.835 62 D CB 0.114 40.909 40.800 -0.007 0.000 0.965 62 D HN 0.210 8.983 8.370 0.206 -0.280 0.505 63 G N -0.168 108.874 108.800 0.403 0.000 2.137 63 G HA2 -0.464 3.928 3.960 0.720 0.000 0.237 63 G HA3 -0.464 3.669 3.960 0.288 0.000 0.237 63 G C -1.700 173.635 174.900 0.726 0.000 1.002 63 G CA 0.461 45.885 45.100 0.539 0.000 0.702 63 G HN -0.399 8.285 8.290 0.456 -0.120 0.515 64 M N -3.669 116.307 119.600 0.626 0.000 2.644 64 M HA 0.639 5.745 4.480 0.788 -0.154 0.273 64 M C -1.676 174.696 176.300 0.120 0.000 1.253 64 M CA -0.986 54.623 55.300 0.514 0.000 0.852 64 M CB 4.900 37.739 32.600 0.398 0.000 1.708 64 M HN -0.224 8.509 8.290 0.433 -0.183 0.471 65 L N 1.232 122.573 121.223 0.197 0.000 2.324 65 L HA 0.250 4.550 4.340 -0.067 0.000 0.274 65 L C -1.275 175.819 176.870 0.373 0.000 1.012 65 L CA -0.989 53.935 54.840 0.140 0.000 0.859 65 L CB 1.019 43.205 42.059 0.212 0.000 1.224 65 L HN 0.672 9.046 8.230 0.374 0.080 0.429 66 D N 3.116 123.639 120.400 0.206 0.000 2.369 66 D HA 0.013 4.703 4.640 0.007 -0.046 0.241 66 D C 1.523 177.799 176.300 -0.041 0.000 1.271 66 D CA -0.047 53.901 54.000 -0.086 0.000 0.942 66 D CB 2.819 43.218 40.800 -0.668 0.000 1.129 66 D HN 0.029 8.862 8.370 0.190 -0.350 0.476 67 R N -0.602 119.551 120.500 -0.579 0.000 2.139 67 R HA -0.338 3.013 4.340 -1.649 0.000 0.243 67 R C 1.951 178.109 176.300 -0.237 0.000 1.145 67 R CA 2.750 58.252 56.100 -0.998 0.000 0.976 67 R CB -0.490 29.188 30.300 -1.038 0.000 0.866 67 R HN 0.296 8.228 8.270 -0.563 0.000 0.449 68 D N -2.170 118.149 120.400 -0.135 0.000 2.240 68 D HA 0.089 4.849 4.640 0.200 0.000 0.206 68 D C 1.454 177.840 176.300 0.142 0.000 0.963 68 D CA 2.413 56.436 54.000 0.039 0.000 0.863 68 D CB 0.607 41.332 40.800 -0.126 0.000 0.973 68 D HN 0.312 9.009 8.370 -0.229 -0.464 0.501 69 E N 0.885 121.131 120.200 0.077 0.000 2.076 69 E HA -0.153 4.292 4.350 0.064 -0.056 0.190 69 E C 2.555 179.221 176.600 0.110 0.000 0.979 69 E CA 2.340 58.781 56.400 0.070 0.000 0.807 69 E CB 0.321 30.026 29.700 0.009 0.000 0.761 69 E HN -0.839 7.562 8.360 0.013 -0.034 0.454 70 F N 0.589 120.572 119.950 0.055 0.000 2.333 70 F HA -0.250 4.301 4.527 0.040 0.000 0.300 70 F C 0.505 176.345 175.800 0.067 0.000 1.083 70 F CA 3.085 61.142 58.000 0.095 0.000 1.395 70 F CB 0.354 39.530 39.000 0.293 0.000 1.056 70 F HN 0.861 9.239 8.300 0.347 0.130 0.529 71 A N -1.255 121.768 122.820 0.339 0.000 1.854 71 A HA -0.303 4.321 4.320 0.506 0.000 0.214 71 A C 2.103 179.829 177.584 0.236 0.000 1.192 71 A CA 2.769 55.069 52.037 0.439 0.000 0.611 71 A CB -0.559 18.825 19.000 0.641 0.000 0.832 71 A HN -0.605 7.621 8.150 0.359 0.139 0.442 72 V N -1.053 119.075 119.914 0.356 0.000 2.568 72 V HA -0.481 4.177 4.120 0.897 0.000 0.253 72 V C 1.385 177.483 176.094 0.006 0.000 1.072 72 V CA 3.648 66.229 62.300 0.468 0.000 1.084 72 V CB -0.238 31.814 31.823 0.382 0.000 0.676 72 V HN -0.646 7.777 8.190 0.388 0.000 0.469 73 A N -3.378 119.314 122.820 -0.213 0.000 2.251 73 A HA -0.045 4.040 4.320 -0.391 0.000 0.209 73 A C 0.635 177.879 177.584 -0.566 0.000 1.187 73 A CA 1.497 53.287 52.037 -0.412 0.000 0.823 73 A CB -0.382 18.368 19.000 -0.416 0.000 0.846 73 A HN -0.646 7.271 8.150 -0.161 0.136 0.486 74 M N -1.795 117.386 119.600 -0.698 0.000 2.325 74 M HA -0.100 4.009 4.480 -0.618 0.000 0.265 74 M C 1.668 177.718 176.300 -0.417 0.000 1.094 74 M CA 2.989 57.790 55.300 -0.831 0.000 1.161 74 M CB 0.601 32.002 32.600 -1.999 0.000 1.358 74 M HN -0.087 7.634 8.290 -0.631 0.190 0.446 75 F N -0.823 118.917 119.950 -0.350 0.000 2.456 75 F HA -0.003 4.642 4.527 0.197 0.000 0.298 75 F C 1.092 176.888 175.800 -0.006 0.000 1.104 75 F CA 2.260 60.282 58.000 0.038 0.000 1.435 75 F CB -0.893 38.178 39.000 0.119 0.000 1.078 75 F HN -0.659 7.562 8.300 -0.131 0.000 0.546 76 L N -1.568 118.875 121.223 -1.300 0.000 2.291 76 L HA -0.254 3.511 4.340 -0.959 0.000 0.214 76 L C 1.208 177.814 176.870 -0.440 0.000 1.120 76 L CA 1.809 56.067 54.840 -0.970 0.000 0.799 76 L CB -0.163 41.354 42.059 -0.904 0.000 0.925 76 L HN -0.758 6.688 8.230 -1.250 0.033 0.446 77 V N -2.818 116.865 119.914 -0.384 0.000 2.575 77 V HA -0.350 3.620 4.120 -0.250 0.000 0.242 77 V C 1.340 177.297 176.094 -0.228 0.000 1.045 77 V CA 3.267 65.384 62.300 -0.305 0.000 1.065 77 V CB 0.442 32.027 31.823 -0.398 0.000 0.717 77 V HN -1.001 6.775 8.190 -0.445 0.148 0.467 78 Y N -0.899 119.335 120.300 -0.111 0.000 2.439 78 Y HA -0.228 4.311 4.550 -0.019 0.000 0.292 78 Y C 1.675 177.569 175.900 -0.009 0.000 1.130 78 Y CA 3.267 61.352 58.100 -0.025 0.000 1.254 78 Y CB -0.427 38.054 38.460 0.036 0.000 1.000 78 Y HN -0.087 8.150 8.280 -0.071 0.000 0.554 79 C N -1.904 117.470 119.300 0.124 0.000 2.495 79 C HA -0.277 4.256 4.460 0.121 0.000 0.275 79 C C 0.949 175.960 174.990 0.034 0.000 1.392 79 C CA 2.954 62.027 59.018 0.090 0.000 1.766 79 C CB -0.141 27.652 27.740 0.088 0.000 1.933 79 C HN -0.308 7.916 8.230 0.045 0.033 0.519 80 A N -1.642 121.170 122.820 -0.013 0.000 2.169 80 A HA -0.053 4.405 4.320 -0.017 -0.148 0.212 80 A C 0.240 177.822 177.584 -0.005 0.000 1.153 80 A CA 1.865 53.887 52.037 -0.025 0.000 0.756 80 A CB -0.408 18.551 19.000 -0.068 0.000 0.813 80 A HN -0.736 7.244 8.150 -0.042 0.144 0.471 81 L N -3.552 117.684 121.223 0.021 0.000 2.221 81 L HA -0.059 4.289 4.340 0.014 0.000 0.202 81 L C 1.276 178.177 176.870 0.052 0.000 1.074 81 L CA 2.082 56.944 54.840 0.037 0.000 0.795 81 L CB 0.609 42.711 42.059 0.071 0.000 0.960 81 L HN -0.806 7.283 8.230 0.039 0.164 0.458 82 E N -3.912 116.330 120.200 0.069 0.000 2.606 82 E HA 0.051 4.427 4.350 0.044 0.000 0.224 82 E C 0.349 176.977 176.600 0.047 0.000 0.930 82 E CA 0.419 56.853 56.400 0.056 0.000 1.125 82 E CB 1.185 30.924 29.700 0.066 0.000 1.123 82 E HN -0.499 7.915 8.360 0.090 0.000 0.522 83 K N -1.190 119.241 120.400 0.052 0.000 3.233 83 K HA 0.273 4.618 4.320 0.041 0.000 0.241 83 K C -0.242 176.378 176.600 0.035 0.000 1.172 83 K CA 0.637 56.952 56.287 0.047 0.000 1.272 83 K CB 2.665 35.205 32.500 0.067 0.000 1.914 83 K HN -0.202 7.973 8.250 0.058 0.110 0.454 84 E N -3.066 117.154 120.200 0.032 0.000 2.458 84 E HA 0.507 4.867 4.350 0.017 0.000 0.278 84 E C -2.385 174.218 176.600 0.005 0.000 1.004 84 E CA -2.910 53.502 56.400 0.020 0.000 0.823 84 E CB 3.153 32.870 29.700 0.028 0.000 1.396 84 E HN -0.117 8.184 8.360 0.039 0.082 0.463 85 P HA -0.011 4.395 4.420 -0.024 0.000 0.296 85 P C -1.432 175.854 177.300 -0.023 0.000 1.295 85 P CA -0.101 62.990 63.100 -0.015 0.000 0.754 85 P CB 0.798 32.493 31.700 -0.009 0.000 1.311 86 V N -2.069 117.826 119.914 -0.033 0.000 2.656 86 V HA 0.407 4.506 4.120 -0.035 0.000 0.307 86 V C -1.303 174.782 176.094 -0.016 0.000 1.051 86 V CA -2.961 59.316 62.300 -0.040 0.000 0.893 86 V CB 1.912 33.687 31.823 -0.081 0.000 0.999 86 V HN 0.072 8.244 8.190 -0.031 0.000 0.426 87 P HA 0.266 4.692 4.420 0.010 0.000 0.282 87 P C -1.621 175.688 177.300 0.014 0.000 1.287 87 P CA -0.778 62.330 63.100 0.013 0.000 0.792 87 P CB 1.156 32.873 31.700 0.028 0.000 1.163 88 M N -3.802 115.810 119.600 0.020 0.000 2.475 88 M HA 0.129 4.623 4.480 0.024 0.000 0.283 88 M C -0.413 175.909 176.300 0.036 0.000 1.165 88 M CA 0.242 55.557 55.300 0.025 0.000 0.976 88 M CB 0.780 33.392 32.600 0.019 0.000 1.428 88 M HN -0.099 8.204 8.290 0.020 0.000 0.495 89 S N 0.938 116.664 115.700 0.043 0.000 2.528 89 S HA 0.157 4.658 4.470 0.051 0.000 0.303 89 S C -0.454 174.187 174.600 0.068 0.000 1.123 89 S CA -0.936 57.295 58.200 0.052 0.000 1.138 89 S CB 0.022 63.249 63.200 0.046 0.000 0.984 89 S HN -0.534 7.729 8.310 0.040 0.071 0.474 90 L N 7.252 128.522 121.223 0.079 0.000 2.825 90 L HA -0.052 4.352 4.340 0.106 0.000 0.278 90 L C -1.438 175.486 176.870 0.091 0.000 1.125 90 L CA -0.806 54.091 54.840 0.095 0.000 1.023 90 L CB 0.193 42.313 42.059 0.102 0.000 1.377 90 L HN 0.185 8.462 8.230 0.078 0.000 0.471 91 P HA 0.298 4.764 4.420 0.077 0.000 0.275 91 P C -1.142 176.213 177.300 0.092 0.000 1.228 91 P CA -1.941 61.217 63.100 0.097 0.000 0.786 91 P CB -0.118 31.652 31.700 0.117 0.000 0.927 92 P HA -0.160 4.282 4.420 0.036 0.000 0.229 92 P C 0.485 177.823 177.300 0.063 0.000 1.160 92 P CA 1.518 64.647 63.100 0.048 0.000 0.777 92 P CB -0.274 31.445 31.700 0.033 0.000 0.814 93 A N -3.184 119.691 122.820 0.092 0.000 2.238 93 A HA 0.037 4.420 4.320 0.105 0.000 0.208 93 A C -0.405 177.323 177.584 0.239 0.000 1.177 93 A CA 0.752 52.862 52.037 0.123 0.000 0.804 93 A CB -0.093 18.961 19.000 0.089 0.000 0.823 93 A HN 0.095 8.246 8.150 0.091 0.054 0.482 94 L N -4.231 117.136 121.223 0.240 0.000 2.664 94 L HA 0.226 4.938 4.340 0.619 0.000 0.233 94 L C -0.694 176.334 176.870 0.263 0.000 1.113 94 L CA -0.379 54.711 54.840 0.417 0.000 0.896 94 L CB 0.248 42.517 42.059 0.349 0.000 1.163 94 L HN -0.490 7.655 8.230 0.167 0.186 0.497 95 V N 1.309 121.238 119.914 0.025 0.000 2.572 95 V HA -0.097 3.950 4.120 -0.120 0.000 0.291 95 V C -1.364 174.435 176.094 -0.492 0.000 1.039 95 V CA -0.249 61.955 62.300 -0.161 0.000 1.055 95 V CB 0.123 31.889 31.823 -0.094 0.000 0.969 95 V HN -0.946 7.237 8.190 0.062 0.044 0.482 96 P HA 0.275 3.780 4.420 -1.524 0.000 0.275 96 P C -1.475 175.531 177.300 -0.490 0.000 1.266 96 P CA -1.569 60.978 63.100 -0.922 0.000 0.793 96 P CB -0.765 30.467 31.700 -0.780 0.000 1.074 97 P HA -0.047 4.256 4.420 -0.196 0.000 0.225 97 P C 1.145 178.339 177.300 -0.177 0.000 1.156 97 P CA 2.123 65.085 63.100 -0.231 0.000 0.787 97 P CB -0.307 31.285 31.700 -0.181 0.000 0.802 98 S N -1.644 113.939 115.700 -0.195 0.000 2.474 98 S HA -0.176 4.232 4.470 -0.103 0.000 0.235 98 S C 0.865 175.399 174.600 -0.110 0.000 0.997 98 S CA 2.066 60.188 58.200 -0.131 0.000 0.949 98 S CB -0.479 62.642 63.200 -0.132 0.000 0.766 98 S HN 0.183 8.301 8.310 -0.260 0.036 0.517 99 K N -0.849 119.470 120.400 -0.135 0.000 2.387 99 K HA -0.008 4.263 4.320 -0.083 0.000 0.198 99 K C -0.251 176.297 176.600 -0.087 0.000 1.022 99 K CA -0.583 55.642 56.287 -0.103 0.000 1.128 99 K CB 0.787 33.215 32.500 -0.119 0.000 0.853 99 K HN -0.764 7.215 8.250 -0.180 0.163 0.523 100 R N 0.000 120.446 120.500 -0.089 0.000 2.786 100 R HA 0.000 4.300 4.340 -0.067 0.000 0.208 100 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 100 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 100 R HN 0.000 8.010 8.270 -0.104 0.197 0.535