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 1ff1_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 4.461 4.420 0.068 0.000 0.216 6 P C 0.000 177.387 177.300 0.145 0.000 1.155 6 P CA 0.000 63.143 63.100 0.072 0.000 0.800 6 P CB 0.000 31.727 31.700 0.045 0.000 0.726 7 W N 1.304 122.560 121.300 -0.073 0.000 2.345 7 W HA -0.008 4.711 4.660 -0.081 -0.107 0.308 7 W C -0.058 176.373 176.519 -0.147 0.000 1.273 7 W CA -2.837 54.451 57.345 -0.094 0.000 1.243 7 W CB -0.267 29.140 29.460 -0.088 0.000 1.260 7 W HN -0.052 8.284 8.180 0.260 0.000 0.509 8 A N 6.950 129.763 122.820 -0.011 0.000 2.054 8 A HA -0.278 3.894 4.320 -0.245 0.000 0.223 8 A C -0.672 176.431 177.584 -0.801 0.000 1.169 8 A CA 2.115 53.926 52.037 -0.377 0.000 0.655 8 A CB -0.037 18.747 19.000 -0.359 0.000 0.812 8 A HN 1.019 9.204 8.150 0.281 0.134 0.462 9 V N -3.083 116.054 119.914 -1.295 0.000 2.973 9 V HA -0.014 3.532 4.120 -0.956 0.000 0.314 9 V C -1.236 174.284 176.094 -0.957 0.000 1.066 9 V CA -0.455 61.054 62.300 -1.318 0.000 1.021 9 V CB 1.604 32.267 31.823 -1.933 0.000 1.076 9 V HN -0.319 6.747 8.190 -1.799 0.044 0.462 10 K N 0.462 120.458 120.400 -0.674 0.000 2.316 10 K HA 0.396 4.542 4.320 -0.289 0.000 0.234 10 K C -1.029 175.364 176.600 -0.346 0.000 1.054 10 K CA -3.176 52.875 56.287 -0.393 0.000 0.879 10 K CB 1.434 33.760 32.500 -0.290 0.000 1.252 10 K HN -0.164 7.688 8.250 -0.663 0.000 0.471 11 P HA 0.019 4.383 4.420 -0.092 0.000 0.218 11 P C 0.742 177.933 177.300 -0.181 0.000 1.152 11 P CA 2.416 65.438 63.100 -0.131 0.000 0.826 11 P CB 0.118 31.777 31.700 -0.069 0.000 0.790 12 E N -2.569 117.511 120.200 -0.200 0.000 2.230 12 E HA -0.163 4.092 4.350 -0.159 0.000 0.192 12 E C 1.575 177.986 176.600 -0.316 0.000 0.987 12 E CA 2.732 59.012 56.400 -0.201 0.000 0.841 12 E CB -0.895 28.711 29.700 -0.157 0.000 0.783 12 E HN 0.381 8.628 8.360 -0.189 0.000 0.481 13 D N -0.220 119.904 120.400 -0.459 0.000 2.183 13 D HA -0.113 4.123 4.640 -0.674 0.000 0.205 13 D C 1.962 177.416 176.300 -1.409 0.000 0.962 13 D CA 2.639 56.135 54.000 -0.840 0.000 0.849 13 D CB -0.338 40.035 40.800 -0.711 0.000 0.978 13 D HN 0.090 8.100 8.370 -0.406 0.116 0.488 14 K N 0.075 119.959 120.400 -0.860 0.000 2.283 14 K HA -0.241 3.818 4.320 -0.434 0.000 0.202 14 K C 1.413 177.878 176.600 -0.226 0.000 1.048 14 K CA 1.888 57.886 56.287 -0.481 0.000 0.948 14 K CB -0.654 31.706 32.500 -0.234 0.000 0.742 14 K HN -0.080 7.686 8.250 -0.632 0.105 0.458 15 A N -1.102 121.570 122.820 -0.246 0.000 1.897 15 A HA -0.220 4.060 4.320 -0.066 0.000 0.215 15 A C 1.245 178.803 177.584 -0.043 0.000 1.181 15 A CA 3.168 55.139 52.037 -0.109 0.000 0.620 15 A CB -0.657 18.274 19.000 -0.115 0.000 0.821 15 A HN -0.392 7.407 8.150 -0.331 0.151 0.443 16 K N -2.964 117.389 120.400 -0.078 0.000 2.228 16 K HA -0.215 4.155 4.320 0.083 0.000 0.202 16 K C 2.254 179.064 176.600 0.349 0.000 1.051 16 K CA 2.581 58.925 56.287 0.095 0.000 0.960 16 K CB -0.090 32.441 32.500 0.051 0.000 0.743 16 K HN -0.798 7.312 8.250 -0.234 0.000 0.458 17 Y N -0.694 119.674 120.300 0.112 0.000 2.263 17 Y HA -0.039 4.703 4.550 0.319 0.000 0.292 17 Y C 2.227 178.208 175.900 0.136 0.000 1.130 17 Y CA -0.265 57.961 58.100 0.209 0.000 1.179 17 Y CB -1.063 37.513 38.460 0.193 0.000 0.998 17 Y HN -0.280 7.906 8.280 0.058 0.128 0.532 18 D N -1.483 119.045 120.400 0.213 0.000 2.371 18 D HA -0.112 4.508 4.640 -0.033 0.000 0.221 18 D C 1.398 177.795 176.300 0.162 0.000 0.986 18 D CA 2.416 56.462 54.000 0.078 0.000 0.899 18 D CB -0.423 40.365 40.800 -0.021 0.000 0.902 18 D HN 0.022 8.306 8.370 0.172 0.189 0.530 19 A N -1.495 121.412 122.820 0.145 0.000 1.997 19 A HA 0.030 4.407 4.320 0.094 0.000 0.212 19 A C 0.843 178.476 177.584 0.083 0.000 1.178 19 A CA 1.908 54.010 52.037 0.108 0.000 0.698 19 A CB 0.188 19.246 19.000 0.097 0.000 0.842 19 A HN -0.863 7.198 8.150 0.173 0.194 0.458 20 I N -2.080 118.556 120.570 0.110 0.000 2.406 20 I HA -0.234 3.974 4.170 0.063 0.000 0.249 20 I C 1.898 177.840 176.117 -0.292 0.000 1.122 20 I CA 2.892 64.221 61.300 0.047 0.000 1.431 20 I CB 0.611 38.770 38.000 0.264 0.000 1.087 20 I HN -0.641 7.592 8.210 0.186 0.089 0.424 21 F N 0.401 119.935 119.950 -0.694 0.000 2.186 21 F HA -0.275 3.055 4.527 -1.994 0.000 0.299 21 F C 0.711 176.236 175.800 -0.458 0.000 1.090 21 F CA 2.808 60.152 58.000 -1.095 0.000 1.307 21 F CB 0.431 38.964 39.000 -0.778 0.000 1.019 21 F HN 0.040 8.194 8.300 -0.070 0.104 0.489 22 D N -2.349 117.994 120.400 -0.095 0.000 2.340 22 D HA -0.039 4.328 4.640 -0.455 0.000 0.220 22 D C 1.076 177.286 176.300 -0.149 0.000 1.039 22 D CA 0.724 54.629 54.000 -0.157 0.000 0.866 22 D CB -0.319 40.577 40.800 0.161 0.000 0.913 22 D HN -0.536 7.860 8.370 0.215 0.102 0.523 23 S N -0.979 114.634 115.700 -0.145 0.000 2.558 23 S HA -0.048 4.392 4.470 -0.050 0.000 0.217 23 S C 0.183 174.723 174.600 -0.100 0.000 0.975 23 S CA 1.505 59.657 58.200 -0.079 0.000 0.912 23 S CB 0.213 63.396 63.200 -0.028 0.000 0.776 23 S HN -0.693 7.295 8.310 -0.183 0.212 0.526 24 L N -2.195 118.919 121.223 -0.182 0.000 2.664 24 L HA 0.105 4.402 4.340 -0.072 0.000 0.233 24 L C -0.787 175.991 176.870 -0.153 0.000 1.113 24 L CA 0.072 54.830 54.840 -0.136 0.000 0.896 24 L CB 0.732 42.708 42.059 -0.138 0.000 1.163 24 L HN -0.864 7.128 8.230 -0.293 0.063 0.497 25 S N -4.862 110.708 115.700 -0.216 0.000 3.740 25 S HA -0.214 4.161 4.470 -0.158 0.000 0.713 25 S C -2.623 171.836 174.600 -0.235 0.000 0.505 25 S CA -0.439 57.655 58.200 -0.177 0.000 1.448 25 S CB -0.761 62.384 63.200 -0.091 0.000 0.874 25 S HN -0.227 7.769 8.310 -0.266 0.155 1.048 26 P HA 0.095 4.411 4.420 -0.417 -0.147 0.274 26 P C -1.045 176.212 177.300 -0.071 0.000 1.231 26 P CA -0.657 62.225 63.100 -0.364 0.000 0.790 26 P CB 0.876 32.247 31.700 -0.549 0.000 0.951 27 V N 2.369 122.315 119.914 0.052 0.000 2.376 27 V HA 0.017 4.183 4.120 0.077 0.000 0.287 27 V C -0.857 175.386 176.094 0.248 0.000 1.015 27 V CA -0.464 61.910 62.300 0.122 0.000 0.834 27 V CB 1.399 33.289 31.823 0.112 0.000 1.001 27 V HN 0.276 8.460 8.190 0.087 0.059 0.428 28 N N 6.577 125.395 118.700 0.197 0.000 2.678 28 N HA -0.277 4.567 4.740 0.172 0.000 0.250 28 N C -0.097 175.613 175.510 0.333 0.000 1.136 28 N CA 0.911 54.112 53.050 0.252 0.000 0.757 28 N CB -0.761 37.879 38.487 0.254 0.000 1.135 28 N HN 0.510 8.969 8.380 0.131 0.000 0.565 29 G N -6.256 102.678 108.800 0.223 0.000 2.215 29 G HA2 -0.316 3.752 3.960 0.180 0.000 0.198 29 G HA3 -0.316 3.522 3.960 -0.204 0.000 0.198 29 G C -1.895 172.716 174.900 -0.482 0.000 1.047 29 G CA -0.387 44.692 45.100 -0.034 0.000 0.747 29 G HN -0.212 8.146 8.290 0.212 0.059 0.495 30 F N -2.062 118.022 119.950 0.224 0.000 2.641 30 F HA 0.297 4.996 4.527 0.287 0.000 0.308 30 F C -1.895 173.958 175.800 0.089 0.000 1.105 30 F CA -0.911 57.208 58.000 0.199 0.000 0.964 30 F CB 3.733 42.808 39.000 0.125 0.000 1.294 30 F HN -0.628 7.851 8.300 0.276 -0.014 0.442 31 L N 0.935 122.351 121.223 0.322 0.000 2.346 31 L HA 0.378 4.755 4.340 0.063 0.000 0.276 31 L C -1.132 175.926 176.870 0.314 0.000 1.006 31 L CA -1.169 53.793 54.840 0.204 0.000 0.817 31 L CB 4.093 46.306 42.059 0.258 0.000 1.272 31 L HN 0.349 8.718 8.230 0.430 0.119 0.421 32 S N 1.905 117.751 115.700 0.244 0.000 2.586 32 S HA 0.357 5.176 4.470 0.325 -0.154 0.274 32 S C 2.030 176.814 174.600 0.306 0.000 1.281 32 S CA -1.867 56.493 58.200 0.266 0.000 1.035 32 S CB 0.761 64.050 63.200 0.148 0.000 0.962 32 S HN 0.198 8.607 8.310 0.164 0.000 0.512 33 G N 2.555 111.553 108.800 0.329 0.000 2.562 33 G HA2 -0.511 3.666 3.960 0.362 0.000 0.223 33 G HA3 -0.511 3.198 3.960 -0.419 0.000 0.223 33 G C 0.648 175.565 174.900 0.028 0.000 1.102 33 G CA 2.565 47.690 45.100 0.042 0.000 0.742 33 G HN 0.600 9.017 8.290 0.393 0.108 0.587 34 D N 0.118 120.544 120.400 0.043 0.000 2.218 34 D HA -0.172 4.461 4.640 -0.012 0.000 0.204 34 D C 1.371 177.709 176.300 0.065 0.000 0.976 34 D CA 2.264 56.279 54.000 0.026 0.000 0.853 34 D CB -0.200 40.615 40.800 0.025 0.000 0.939 34 D HN -0.032 8.331 8.370 0.064 0.046 0.481 35 K N -3.195 117.281 120.400 0.126 0.000 2.276 35 K HA 0.015 4.391 4.320 0.094 0.000 0.198 35 K C 2.206 178.956 176.600 0.251 0.000 1.052 35 K CA 1.916 58.291 56.287 0.146 0.000 0.984 35 K CB 1.404 33.977 32.500 0.122 0.000 0.836 35 K HN 0.203 8.380 8.250 0.162 0.170 0.490 36 V N 0.982 121.093 119.914 0.327 0.000 2.302 36 V HA -0.442 3.910 4.120 0.386 0.000 0.243 36 V C 0.966 177.136 176.094 0.128 0.000 1.036 36 V CA 4.465 66.944 62.300 0.298 0.000 1.020 36 V CB -0.100 31.943 31.823 0.368 0.000 0.657 36 V HN -0.243 8.066 8.190 0.326 0.077 0.453 37 K N 0.488 120.932 120.400 0.073 0.000 2.071 37 K HA -0.258 4.030 4.320 -0.053 0.000 0.217 37 K C -0.859 175.735 176.600 -0.009 0.000 1.054 37 K CA 5.162 61.432 56.287 -0.027 0.000 0.937 37 K CB -2.049 30.398 32.500 -0.088 0.000 0.719 37 K HN 0.541 8.707 8.250 0.089 0.137 0.454 38 P HA -0.099 4.318 4.420 -0.005 0.000 0.217 38 P C 1.555 178.871 177.300 0.027 0.000 1.151 38 P CA 2.419 65.528 63.100 0.015 0.000 0.828 38 P CB -0.546 31.170 31.700 0.027 0.000 0.788 39 V N -1.671 118.286 119.914 0.071 0.000 2.490 39 V HA -0.320 3.852 4.120 0.087 0.000 0.250 39 V C 1.747 177.829 176.094 -0.020 0.000 1.061 39 V CA 2.943 65.295 62.300 0.087 0.000 1.064 39 V CB -0.509 31.473 31.823 0.264 0.000 0.670 39 V HN -0.929 7.213 8.190 0.103 0.110 0.461 40 L N -2.834 118.360 121.223 -0.048 0.000 2.307 40 L HA -0.082 4.167 4.340 -0.152 0.000 0.211 40 L C 3.036 179.855 176.870 -0.085 0.000 1.099 40 L CA 1.771 56.551 54.840 -0.100 0.000 0.816 40 L CB -0.168 41.843 42.059 -0.080 0.000 0.952 40 L HN 0.204 8.202 8.230 -0.017 0.223 0.455 41 L N -1.367 119.822 121.223 -0.056 0.000 2.478 41 L HA -0.139 4.167 4.340 -0.057 0.000 0.223 41 L C 1.777 178.618 176.870 -0.049 0.000 1.140 41 L CA 1.915 56.724 54.840 -0.051 0.000 0.842 41 L CB -0.517 41.519 42.059 -0.038 0.000 0.953 41 L HN 0.270 8.369 8.230 -0.040 0.107 0.452 42 N N -0.527 118.142 118.700 -0.052 0.000 2.412 42 N HA -0.070 4.651 4.740 -0.031 0.000 0.184 42 N C 0.447 175.910 175.510 -0.079 0.000 1.101 42 N CA 1.318 54.340 53.050 -0.047 0.000 0.881 42 N CB -0.183 38.288 38.487 -0.026 0.000 0.969 42 N HN -0.373 7.809 8.380 -0.053 0.166 0.459 43 S N -0.599 115.028 115.700 -0.121 0.000 2.650 43 S HA -0.062 4.292 4.470 -0.193 0.000 0.219 43 S C -0.701 173.841 174.600 -0.097 0.000 0.960 43 S CA 0.682 58.785 58.200 -0.161 0.000 0.925 43 S CB 0.197 63.263 63.200 -0.223 0.000 0.775 43 S HN -0.688 7.384 8.310 -0.117 0.169 0.525 44 K N -3.575 116.785 120.400 -0.067 0.000 3.407 44 K HA -0.362 3.936 4.320 -0.036 0.000 0.312 44 K C -0.939 175.633 176.600 -0.047 0.000 1.302 44 K CA 1.022 57.282 56.287 -0.044 0.000 0.931 44 K CB -1.226 31.255 32.500 -0.032 0.000 1.257 44 K HN -0.674 7.439 8.250 -0.064 0.099 0.454 45 L N -1.081 120.105 121.223 -0.063 0.000 2.360 45 L HA 0.393 4.704 4.340 -0.048 0.000 0.271 45 L C -2.027 174.812 176.870 -0.051 0.000 1.057 45 L CA -2.790 52.014 54.840 -0.059 0.000 0.803 45 L CB 1.043 43.054 42.059 -0.079 0.000 1.207 45 L HN -0.368 7.745 8.230 -0.077 0.071 0.445 46 P HA 0.058 4.455 4.420 -0.037 0.000 0.274 46 P C 0.103 177.377 177.300 -0.043 0.000 1.256 46 P CA -0.850 62.227 63.100 -0.039 0.000 0.795 46 P CB 0.863 32.545 31.700 -0.031 0.000 1.038 47 V N 0.141 120.029 119.914 -0.043 0.000 3.078 47 V HA -0.362 3.724 4.120 -0.056 0.000 0.265 47 V C 1.392 177.463 176.094 -0.039 0.000 1.122 47 V CA 3.371 65.642 62.300 -0.049 0.000 1.141 47 V CB -0.240 31.552 31.823 -0.052 0.000 0.735 47 V HN 0.325 8.492 8.190 -0.040 0.000 0.498 48 D N -0.170 120.211 120.400 -0.032 0.000 2.194 48 D HA -0.135 4.494 4.640 -0.019 0.000 0.204 48 D C 1.640 177.926 176.300 -0.022 0.000 0.964 48 D CA 3.550 57.536 54.000 -0.023 0.000 0.846 48 D CB -0.326 40.462 40.800 -0.020 0.000 0.962 48 D HN 0.216 8.491 8.370 -0.033 0.075 0.490 49 I N -1.177 119.372 120.570 -0.034 0.000 2.400 49 I HA -0.224 3.923 4.170 -0.040 0.000 0.248 49 I C 1.340 177.431 176.117 -0.044 0.000 1.109 49 I CA 0.738 62.011 61.300 -0.045 0.000 1.425 49 I CB -0.472 37.492 38.000 -0.061 0.000 1.094 49 I HN -0.472 7.590 8.210 -0.038 0.126 0.425 50 L N -1.549 119.650 121.223 -0.041 0.000 2.156 50 L HA -0.193 4.130 4.340 -0.029 0.000 0.208 50 L C 2.827 179.716 176.870 0.033 0.000 1.095 50 L CA 2.800 57.627 54.840 -0.021 0.000 0.770 50 L CB -1.230 40.802 42.059 -0.045 0.000 0.914 50 L HN -0.229 7.973 8.230 -0.047 0.000 0.439 51 G N -2.721 106.082 108.800 0.005 0.000 2.443 51 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 51 G HA3 -0.247 3.759 3.960 -0.003 -0.048 0.219 51 G C 0.792 175.745 174.900 0.088 0.000 1.131 51 G CA 1.656 46.770 45.100 0.023 0.000 0.775 51 G HN 0.411 8.560 8.290 -0.017 0.131 0.547 52 R N 0.294 120.827 120.500 0.055 0.000 2.195 52 R HA 0.101 4.488 4.340 0.079 0.000 0.197 52 R C 1.903 178.225 176.300 0.036 0.000 0.990 52 R CA 1.560 57.691 56.100 0.053 0.000 1.048 52 R CB 0.654 30.964 30.300 0.015 0.000 0.997 52 R HN -0.695 7.438 8.270 0.023 0.151 0.502 53 V N 0.060 119.974 119.914 0.001 0.000 2.548 53 V HA -0.372 3.672 4.120 -0.127 0.000 0.249 53 V C 1.141 177.217 176.094 -0.030 0.000 1.055 53 V CA 5.120 67.374 62.300 -0.077 0.000 1.065 53 V CB 0.215 31.956 31.823 -0.137 0.000 0.681 53 V HN 0.601 8.585 8.190 0.001 0.206 0.462 54 W N -0.614 120.612 121.300 -0.122 0.000 2.408 54 W HA -0.339 4.231 4.660 -0.149 0.000 0.311 54 W C 0.594 177.082 176.519 -0.053 0.000 1.190 54 W CA 3.215 60.496 57.345 -0.107 0.000 1.321 54 W CB 0.295 29.703 29.460 -0.087 0.000 1.143 54 W HN 0.090 8.277 8.180 0.221 0.126 0.501 55 E N -1.310 119.086 120.200 0.326 0.000 2.033 55 E HA -0.359 4.190 4.350 0.332 0.000 0.199 55 E C 2.179 178.805 176.600 0.043 0.000 1.011 55 E CA 3.267 59.813 56.400 0.243 0.000 0.815 55 E CB -0.383 29.482 29.700 0.276 0.000 0.755 55 E HN -0.737 7.895 8.360 0.453 0.000 0.451 56 L N -5.313 115.934 121.223 0.041 0.000 2.450 56 L HA -0.194 4.195 4.340 0.081 0.000 0.224 56 L C 1.166 178.003 176.870 -0.055 0.000 1.149 56 L CA 1.611 56.468 54.840 0.029 0.000 0.816 56 L CB -0.071 42.011 42.059 0.040 0.000 0.932 56 L HN -0.544 7.724 8.230 0.063 0.000 0.449 57 S N -3.007 112.580 115.700 -0.190 0.000 2.456 57 S HA -0.059 4.336 4.470 -0.125 0.000 0.224 57 S C 0.185 174.506 174.600 -0.465 0.000 1.035 57 S CA 0.924 58.958 58.200 -0.277 0.000 0.940 57 S CB 1.485 64.470 63.200 -0.358 0.000 0.799 57 S HN -0.392 7.656 8.310 -0.203 0.140 0.508 58 D N 4.728 124.693 120.400 -0.725 0.000 2.441 58 D HA 0.007 4.159 4.640 -0.812 0.000 0.243 58 D C 0.558 176.337 176.300 -0.869 0.000 1.257 58 D CA 0.147 53.632 54.000 -0.859 0.000 1.027 58 D CB -0.811 39.458 40.800 -0.886 0.000 1.084 58 D HN 0.314 8.048 8.370 -0.696 0.218 0.514 59 I N 2.135 122.424 120.570 -0.469 0.000 2.394 59 I HA -0.332 3.700 4.170 -0.230 0.000 0.251 59 I C 0.246 176.227 176.117 -0.227 0.000 1.136 59 I CA 1.584 62.712 61.300 -0.285 0.000 1.425 59 I CB -0.045 37.893 38.000 -0.103 0.000 1.079 59 I HN -0.231 7.831 8.210 -0.342 -0.058 0.425 60 D N -4.086 116.196 120.400 -0.198 0.000 2.366 60 D HA -0.050 4.653 4.640 0.105 0.000 0.205 60 D C -0.817 175.546 176.300 0.105 0.000 1.022 60 D CA 0.231 54.242 54.000 0.019 0.000 0.868 60 D CB 0.521 41.358 40.800 0.062 0.000 0.953 60 D HN -0.200 8.235 8.370 -0.229 -0.202 0.514 61 H N -2.778 116.321 119.070 0.049 0.000 2.756 61 H HA -0.260 4.594 4.556 0.165 -0.199 0.315 61 H C -0.909 174.508 175.328 0.150 0.000 1.210 61 H CA 1.021 57.139 56.048 0.118 0.000 1.150 61 H CB -2.664 27.153 29.762 0.091 0.000 1.463 61 H HN -0.220 7.687 8.280 -0.530 0.055 0.427 62 D N -1.917 118.612 120.400 0.214 0.000 2.623 62 D HA 0.130 4.868 4.640 0.164 0.000 0.252 62 D C 0.961 177.405 176.300 0.239 0.000 1.294 62 D CA -0.909 53.198 54.000 0.178 0.000 0.824 62 D CB -0.482 40.369 40.800 0.084 0.000 1.070 62 D HN -0.580 8.016 8.370 0.155 -0.132 0.487 63 G N -0.908 108.150 108.800 0.430 0.000 2.198 63 G HA2 -0.513 3.801 3.960 0.590 0.000 0.257 63 G HA3 -0.513 3.590 3.960 0.239 0.000 0.257 63 G C -1.457 173.819 174.900 0.628 0.000 1.042 63 G CA 0.614 46.008 45.100 0.491 0.000 0.791 63 G HN -0.380 8.311 8.290 0.522 -0.088 0.502 64 M N -2.307 117.658 119.600 0.610 0.000 2.644 64 M HA 0.676 5.636 4.480 0.550 -0.150 0.273 64 M C -2.558 173.796 176.300 0.090 0.000 1.253 64 M CA -0.258 55.297 55.300 0.425 0.000 0.852 64 M CB 5.769 38.553 32.600 0.306 0.000 1.708 64 M HN -0.720 8.075 8.290 0.475 -0.220 0.471 65 L N 0.717 122.058 121.223 0.196 0.000 2.485 65 L HA 0.354 4.712 4.340 -0.104 -0.081 0.260 65 L C -1.794 175.282 176.870 0.344 0.000 0.998 65 L CA -1.019 53.877 54.840 0.094 0.000 0.883 65 L CB 1.914 43.984 42.059 0.018 0.000 1.196 65 L HN 0.912 9.273 8.230 0.357 0.084 0.443 66 D N 1.926 122.444 120.400 0.197 0.000 2.371 66 D HA 0.069 4.854 4.640 0.122 -0.071 0.242 66 D C 1.437 177.759 176.300 0.038 0.000 1.218 66 D CA -0.742 53.247 54.000 -0.018 0.000 0.945 66 D CB 1.293 41.706 40.800 -0.644 0.000 1.137 66 D HN 0.701 9.674 8.370 0.161 -0.506 0.464 67 R N -1.736 118.532 120.500 -0.387 0.000 2.159 67 R HA -0.490 2.862 4.340 -1.647 0.000 0.252 67 R C 1.883 178.044 176.300 -0.231 0.000 1.144 67 R CA 3.302 58.833 56.100 -0.948 0.000 0.961 67 R CB -0.854 28.815 30.300 -1.052 0.000 0.877 67 R HN 0.315 8.393 8.270 -0.319 0.000 0.444 68 D N -0.483 119.838 120.400 -0.132 0.000 2.149 68 D HA -0.042 4.703 4.640 0.175 0.000 0.201 68 D C 2.232 178.607 176.300 0.124 0.000 0.972 68 D CA 2.819 56.845 54.000 0.044 0.000 0.835 68 D CB -0.197 40.563 40.800 -0.067 0.000 0.966 68 D HN -0.018 8.327 8.370 -0.220 -0.107 0.476 69 E N 0.977 121.210 120.200 0.054 0.000 2.076 69 E HA -0.191 4.211 4.350 0.002 -0.051 0.190 69 E C 2.492 179.122 176.600 0.051 0.000 0.979 69 E CA 2.470 58.879 56.400 0.015 0.000 0.807 69 E CB 0.326 29.991 29.700 -0.058 0.000 0.761 69 E HN 0.422 9.201 8.360 0.002 -0.417 0.454 70 F N 0.209 120.170 119.950 0.019 0.000 2.451 70 F HA -0.149 4.380 4.527 0.003 0.000 0.299 70 F C 0.425 176.251 175.800 0.044 0.000 1.101 70 F CA 2.696 60.734 58.000 0.062 0.000 1.436 70 F CB 0.298 39.454 39.000 0.261 0.000 1.074 70 F HN 0.787 9.148 8.300 0.319 0.131 0.553 71 A N -1.377 121.653 122.820 0.351 0.000 1.874 71 A HA -0.274 4.322 4.320 0.460 0.000 0.214 71 A C 2.176 179.941 177.584 0.301 0.000 1.189 71 A CA 2.591 54.877 52.037 0.415 0.000 0.615 71 A CB -0.358 18.941 19.000 0.499 0.000 0.830 71 A HN -0.622 7.559 8.150 0.314 0.157 0.443 72 V N -0.841 119.267 119.914 0.323 0.000 2.568 72 V HA -0.475 4.062 4.120 0.696 0.000 0.253 72 V C 1.388 177.572 176.094 0.151 0.000 1.072 72 V CA 3.905 66.466 62.300 0.435 0.000 1.084 72 V CB -0.302 31.707 31.823 0.309 0.000 0.676 72 V HN -0.588 7.785 8.190 0.306 0.000 0.469 73 A N -3.761 118.984 122.820 -0.126 0.000 2.251 73 A HA -0.013 4.098 4.320 -0.349 0.000 0.209 73 A C 0.395 177.705 177.584 -0.457 0.000 1.187 73 A CA 1.204 53.033 52.037 -0.346 0.000 0.823 73 A CB -0.330 18.418 19.000 -0.421 0.000 0.846 73 A HN -0.645 7.323 8.150 -0.102 0.121 0.486 74 M N -1.280 118.017 119.600 -0.504 0.000 2.299 74 M HA -0.190 3.996 4.480 -0.490 0.000 0.264 74 M C 1.175 177.201 176.300 -0.457 0.000 1.095 74 M CA 2.425 57.287 55.300 -0.730 0.000 1.165 74 M CB 0.472 31.996 32.600 -1.794 0.000 1.349 74 M HN -0.279 7.588 8.290 -0.371 0.201 0.446 75 F N -0.338 119.393 119.950 -0.365 0.000 2.259 75 F HA -0.039 4.662 4.527 0.290 0.000 0.298 75 F C 1.483 177.300 175.800 0.028 0.000 1.088 75 F CA 2.572 60.634 58.000 0.104 0.000 1.358 75 F CB -1.102 38.027 39.000 0.215 0.000 1.040 75 F HN -0.592 7.693 8.300 -0.025 0.000 0.505 76 L N -1.285 119.009 121.223 -1.548 0.000 2.265 76 L HA -0.313 3.301 4.340 -1.210 0.000 0.215 76 L C 0.963 177.536 176.870 -0.495 0.000 1.117 76 L CA 2.254 56.408 54.840 -1.143 0.000 0.782 76 L CB -0.243 41.251 42.059 -0.941 0.000 0.914 76 L HN -0.587 6.728 8.230 -1.498 0.017 0.441 77 V N -1.523 118.153 119.914 -0.397 0.000 2.492 77 V HA -0.305 3.661 4.120 -0.257 0.000 0.241 77 V C 1.682 177.641 176.094 -0.225 0.000 1.041 77 V CA 2.379 64.498 62.300 -0.301 0.000 1.057 77 V CB 0.348 31.949 31.823 -0.369 0.000 0.711 77 V HN -0.853 6.907 8.190 -0.441 0.165 0.468 78 Y N -0.111 120.127 120.300 -0.103 0.000 2.293 78 Y HA -0.273 4.274 4.550 -0.004 0.000 0.291 78 Y C 2.094 177.996 175.900 0.003 0.000 1.137 78 Y CA 4.271 62.366 58.100 -0.008 0.000 1.202 78 Y CB -0.343 38.160 38.460 0.072 0.000 0.990 78 Y HN 0.176 8.432 8.280 -0.039 0.000 0.537 79 C N -2.676 116.711 119.300 0.145 0.000 2.539 79 C HA -0.156 4.389 4.460 0.140 0.000 0.268 79 C C 0.460 175.468 174.990 0.031 0.000 1.395 79 C CA 1.776 60.860 59.018 0.109 0.000 1.757 79 C CB -1.188 26.642 27.740 0.149 0.000 1.851 79 C HN 0.774 8.913 8.230 0.078 0.137 0.545 80 A N -1.266 121.538 122.820 -0.028 0.000 2.169 80 A HA 0.357 4.962 4.320 -0.031 -0.304 0.212 80 A C 0.277 177.850 177.584 -0.018 0.000 1.153 80 A CA 1.568 53.579 52.037 -0.043 0.000 0.756 80 A CB -0.255 18.689 19.000 -0.094 0.000 0.813 80 A HN -0.644 7.292 8.150 -0.055 0.180 0.471 81 L N -4.532 116.693 121.223 0.004 0.000 2.189 81 L HA -0.067 4.272 4.340 -0.002 0.000 0.199 81 L C 1.501 178.395 176.870 0.039 0.000 1.074 81 L CA 1.482 56.333 54.840 0.017 0.000 0.783 81 L CB 0.749 42.826 42.059 0.030 0.000 0.955 81 L HN -0.925 7.160 8.230 0.019 0.156 0.460 82 E N -4.903 115.336 120.200 0.065 0.000 2.624 82 E HA 0.100 4.477 4.350 0.044 0.000 0.210 82 E C -0.371 176.261 176.600 0.054 0.000 0.997 82 E CA -0.009 56.426 56.400 0.058 0.000 0.999 82 E CB 0.312 30.056 29.700 0.073 0.000 1.040 82 E HN -0.500 7.914 8.360 0.090 0.000 0.469 83 K N -0.560 119.872 120.400 0.052 0.000 2.572 83 K HA 0.314 4.664 4.320 0.049 0.000 0.234 83 K C -0.672 175.951 176.600 0.038 0.000 1.374 83 K CA 0.554 56.872 56.287 0.052 0.000 0.771 83 K CB 3.006 35.551 32.500 0.075 0.000 1.738 83 K HN -0.422 7.800 8.250 0.047 0.057 0.388 84 E N -2.982 117.238 120.200 0.033 0.000 2.425 84 E HA 0.445 4.807 4.350 0.020 0.000 0.272 84 E C -2.735 173.870 176.600 0.009 0.000 1.061 84 E CA -2.615 53.799 56.400 0.023 0.000 0.877 84 E CB 3.277 32.997 29.700 0.033 0.000 1.590 84 E HN 0.276 8.657 8.360 0.034 0.000 0.462 85 P HA 0.038 4.450 4.420 -0.012 0.000 0.275 85 P C -1.083 176.212 177.300 -0.009 0.000 1.266 85 P CA -0.174 62.924 63.100 -0.004 0.000 0.793 85 P CB 0.656 32.357 31.700 0.001 0.000 1.074 86 V N -0.392 119.510 119.914 -0.020 0.000 2.448 86 V HA 0.350 4.456 4.120 -0.024 0.000 0.295 86 V C -1.376 174.714 176.094 -0.006 0.000 1.025 86 V CA -3.021 59.262 62.300 -0.027 0.000 0.859 86 V CB 1.312 33.098 31.823 -0.061 0.000 0.988 86 V HN 0.111 8.288 8.190 -0.021 0.000 0.431 87 P HA 0.155 4.585 4.420 0.017 0.000 0.297 87 P C -1.564 175.752 177.300 0.025 0.000 1.307 87 P CA -0.814 62.298 63.100 0.020 0.000 0.773 87 P CB 1.475 33.194 31.700 0.032 0.000 1.265 88 M N -3.952 115.667 119.600 0.032 0.000 2.484 88 M HA 0.177 4.684 4.480 0.045 0.000 0.307 88 M C -0.602 175.729 176.300 0.051 0.000 1.149 88 M CA 0.236 55.562 55.300 0.042 0.000 0.972 88 M CB 0.633 33.256 32.600 0.038 0.000 1.400 88 M HN -0.123 8.185 8.290 0.030 0.000 0.508 89 S N 0.849 116.579 115.700 0.051 0.000 2.461 89 S HA 0.145 4.648 4.470 0.054 0.000 0.322 89 S C -0.454 174.190 174.600 0.073 0.000 1.063 89 S CA -1.213 57.021 58.200 0.057 0.000 1.120 89 S CB 0.152 63.381 63.200 0.048 0.000 0.968 89 S HN -0.551 7.721 8.310 0.048 0.067 0.467 90 L N 7.552 128.824 121.223 0.082 0.000 2.745 90 L HA -0.001 4.406 4.340 0.111 0.000 0.273 90 L C -1.583 175.343 176.870 0.094 0.000 1.156 90 L CA -1.125 53.774 54.840 0.098 0.000 0.982 90 L CB 0.170 42.292 42.059 0.104 0.000 1.295 90 L HN 0.232 8.509 8.230 0.080 0.000 0.483 91 P HA 0.234 4.701 4.420 0.079 0.000 0.271 91 P C -1.376 175.979 177.300 0.092 0.000 1.216 91 P CA -1.965 61.194 63.100 0.098 0.000 0.776 91 P CB 0.027 31.797 31.700 0.117 0.000 0.881 92 P HA -0.150 4.299 4.420 0.048 0.000 0.237 92 P C -0.030 177.306 177.300 0.060 0.000 1.178 92 P CA 1.139 64.271 63.100 0.053 0.000 0.766 92 P CB -0.120 31.603 31.700 0.038 0.000 0.876 93 A N -2.258 120.611 122.820 0.082 0.000 2.462 93 A HA 0.139 4.510 4.320 0.084 0.000 0.261 93 A C -1.624 176.075 177.584 0.192 0.000 1.323 93 A CA -0.248 51.850 52.037 0.101 0.000 0.913 93 A CB -0.451 18.594 19.000 0.074 0.000 1.028 93 A HN 0.067 8.196 8.150 0.084 0.072 0.511 94 L N -4.502 116.842 121.223 0.202 0.000 3.695 94 L HA 0.368 5.127 4.340 0.697 0.000 0.349 94 L C -2.176 174.839 176.870 0.242 0.000 1.304 94 L CA 0.229 55.284 54.840 0.359 0.000 1.078 94 L CB 1.734 43.950 42.059 0.260 0.000 1.440 94 L HN -0.603 7.602 8.230 0.136 0.106 0.620 95 V N 2.265 122.220 119.914 0.069 0.000 2.495 95 V HA 0.398 4.533 4.120 0.026 0.000 0.298 95 V C -1.935 174.073 176.094 -0.143 0.000 1.031 95 V CA -4.334 57.962 62.300 -0.008 0.000 0.871 95 V CB 2.148 33.983 31.823 0.021 0.000 0.988 95 V HN -0.746 7.475 8.190 0.052 0.000 0.432 96 P HA 0.419 4.610 4.420 -0.382 0.000 0.275 96 P C -1.465 175.745 177.300 -0.149 0.000 1.228 96 P CA -1.616 61.331 63.100 -0.255 0.000 0.786 96 P CB -0.046 31.513 31.700 -0.234 0.000 0.927 97 P HA 0.009 4.385 4.420 -0.074 0.000 0.242 97 P C 0.474 177.734 177.300 -0.067 0.000 1.197 97 P CA 1.279 64.323 63.100 -0.093 0.000 0.765 97 P CB 0.167 31.809 31.700 -0.096 0.000 0.936 98 S N -0.444 115.212 115.700 -0.074 0.000 2.496 98 S HA -0.083 4.366 4.470 -0.035 0.000 0.224 98 S C 0.723 175.313 174.600 -0.016 0.000 0.996 98 S CA 2.204 60.379 58.200 -0.041 0.000 0.927 98 S CB -0.764 62.408 63.200 -0.046 0.000 0.774 98 S HN 0.223 8.381 8.310 -0.103 0.091 0.524 99 K N -0.085 120.305 120.400 -0.017 0.000 2.444 99 K HA 0.005 4.339 4.320 0.023 0.000 0.193 99 K C -0.974 175.632 176.600 0.010 0.000 1.024 99 K CA 0.517 56.810 56.287 0.009 0.000 1.077 99 K CB 0.767 33.276 32.500 0.015 0.000 0.833 99 K HN -0.553 7.634 8.250 -0.038 0.041 0.517 100 R N 0.000 120.497 120.500 -0.004 0.000 2.786 100 R HA 0.000 4.343 4.340 0.004 0.000 0.208 100 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 100 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 100 R HN 0.000 8.074 8.270 -0.016 0.186 0.535