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 1j5c_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANATVKMGSD SGALVFEPST VTIKAGEEVK WVNNKLSPHN IVFAADGVDA DATA SEQUENCE DTAAKLSHKG LAFAAGESFT STFTEPGTYT YYCEPHRGAG MVGKVVVD 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 A HA 0.000 4.294 4.320 -0.043 0.000 0.244 1 A C 0.000 177.548 177.584 -0.059 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 N N 0.582 119.237 118.700 -0.075 0.000 2.774 2 N HA 0.311 4.984 4.740 -0.112 0.000 0.264 2 N C -1.972 173.460 175.510 -0.131 0.000 1.415 2 N CA -0.806 52.180 53.050 -0.106 0.000 0.815 2 N CB 2.105 40.532 38.487 -0.100 0.000 1.514 2 N HN -0.276 8.062 8.380 -0.069 0.000 0.523 3 A N -3.809 118.900 122.820 -0.186 0.000 2.455 3 A HA 0.421 4.650 4.320 -0.153 0.000 0.300 3 A C -2.420 174.993 177.584 -0.285 0.000 1.040 3 A CA -0.211 51.701 52.037 -0.209 0.000 0.697 3 A CB 2.931 21.791 19.000 -0.235 0.000 1.265 3 A HN -0.033 7.988 8.150 -0.214 0.000 0.407 4 T N 2.738 117.154 114.554 -0.230 0.000 2.909 4 T HA 0.785 5.054 4.350 -0.440 -0.183 0.299 4 T C -1.337 173.260 174.700 -0.172 0.000 1.073 4 T CA -1.994 59.946 62.100 -0.266 0.000 0.999 4 T CB 1.995 70.758 68.868 -0.175 0.000 1.098 4 T HN -0.000 8.146 8.240 -0.157 0.000 0.477 5 V N 5.123 124.933 119.914 -0.173 0.000 2.612 5 V HA 0.144 4.293 4.120 0.048 0.000 0.301 5 V C -1.729 174.422 176.094 0.094 0.000 1.059 5 V CA -1.826 60.497 62.300 0.037 0.000 0.886 5 V CB 3.420 35.360 31.823 0.196 0.000 1.007 5 V HN 0.677 8.684 8.190 -0.304 0.000 0.426 6 K N 5.988 126.449 120.400 0.101 0.000 2.339 6 K HA 0.212 4.759 4.320 0.085 -0.177 0.286 6 K C 0.316 177.036 176.600 0.200 0.000 1.050 6 K CA -0.905 55.451 56.287 0.114 0.000 0.956 6 K CB 0.423 32.977 32.500 0.090 0.000 0.990 6 K HN -0.103 8.207 8.250 0.099 0.000 0.475 7 M N 4.582 124.299 119.600 0.195 0.000 3.268 7 M HA -0.221 4.511 4.480 0.419 0.000 0.249 7 M C -0.936 175.594 176.300 0.383 0.000 1.527 7 M CA 0.654 56.195 55.300 0.401 0.000 1.645 7 M CB -1.853 31.021 32.600 0.455 0.000 1.193 7 M HN 0.966 9.228 8.290 0.145 0.116 0.534 8 G N 0.760 109.805 108.800 0.409 0.000 2.555 8 G HA2 -0.243 3.904 3.960 0.088 0.000 0.686 8 G HA3 -0.243 3.761 3.960 0.073 0.000 0.686 8 G C -1.574 173.396 174.900 0.118 0.000 1.275 8 G CA -0.881 44.311 45.100 0.154 0.000 0.871 8 G HN 0.041 8.668 8.290 0.604 0.025 0.603 9 S N -0.711 115.026 115.700 0.063 0.000 2.690 9 S HA 0.233 4.743 4.470 0.066 0.000 0.291 9 S C 0.532 175.152 174.600 0.034 0.000 1.138 9 S CA -1.703 56.528 58.200 0.051 0.000 1.013 9 S CB 1.576 64.798 63.200 0.037 0.000 1.053 9 S HN -0.077 8.254 8.310 0.035 0.000 0.539 10 D N 2.813 123.231 120.400 0.030 0.000 2.078 10 D HA -0.143 4.511 4.640 0.023 0.000 0.193 10 D C 1.395 177.704 176.300 0.014 0.000 0.990 10 D CA 2.770 56.783 54.000 0.022 0.000 0.827 10 D CB 0.049 40.861 40.800 0.019 0.000 0.975 10 D HN 0.432 8.822 8.370 0.033 0.000 0.451 11 S N -0.174 115.534 115.700 0.013 0.000 2.390 11 S HA -0.237 4.237 4.470 0.007 0.000 0.234 11 S C -0.144 174.458 174.600 0.004 0.000 1.063 11 S CA 1.911 60.116 58.200 0.008 0.000 1.108 11 S CB 0.135 63.339 63.200 0.008 0.000 0.975 11 S HN 0.256 8.576 8.310 0.015 0.000 0.442 12 G N -1.943 106.859 108.800 0.003 0.000 2.491 12 G HA2 -0.025 3.931 3.960 -0.008 0.000 0.232 12 G HA3 -0.025 3.931 3.960 -0.008 0.000 0.232 12 G C -1.938 172.956 174.900 -0.011 0.000 1.609 12 G CA -0.509 44.588 45.100 -0.006 0.000 0.880 12 G HN -0.347 7.956 8.290 0.007 -0.009 0.515 13 A N 0.016 122.832 122.820 -0.007 0.000 2.288 13 A HA 0.429 4.740 4.320 -0.016 0.000 0.328 13 A C -0.690 176.875 177.584 -0.031 0.000 1.123 13 A CA -1.415 50.613 52.037 -0.014 0.000 0.861 13 A CB 1.803 20.801 19.000 -0.003 0.000 1.272 13 A HN -0.347 7.804 8.150 0.002 0.000 0.490 14 L N -0.851 120.344 121.223 -0.047 0.000 2.276 14 L HA -0.063 4.269 4.340 -0.014 0.000 0.194 14 L C 0.359 177.066 176.870 -0.272 0.000 1.099 14 L CA 1.473 56.274 54.840 -0.066 0.000 0.800 14 L CB -0.021 42.048 42.059 0.017 0.000 0.994 14 L HN 0.151 8.355 8.230 -0.043 0.000 0.475 15 V N -4.628 115.151 119.914 -0.224 0.000 2.872 15 V HA -0.322 3.564 4.120 -0.389 0.000 0.302 15 V C -1.029 174.969 176.094 -0.161 0.000 1.166 15 V CA 1.117 63.272 62.300 -0.242 0.000 1.298 15 V CB 0.077 31.849 31.823 -0.085 0.000 0.894 15 V HN -0.553 7.554 8.190 -0.137 0.000 0.509 16 F N 5.989 125.980 119.950 0.068 0.000 2.375 16 F HA 0.204 4.780 4.527 0.081 0.000 0.333 16 F C 0.145 176.014 175.800 0.115 0.000 1.104 16 F CA -0.569 57.494 58.000 0.106 0.000 1.149 16 F CB 1.206 40.307 39.000 0.169 0.000 1.190 16 F HN -0.394 7.873 8.300 -0.055 0.000 0.533 17 E N 0.132 120.527 120.200 0.325 0.000 2.331 17 E HA 0.485 5.087 4.350 0.199 -0.133 0.275 17 E C -2.616 174.085 176.600 0.168 0.000 0.895 17 E CA -2.875 53.646 56.400 0.201 0.000 0.753 17 E CB 4.398 34.178 29.700 0.132 0.000 1.216 17 E HN -0.167 8.405 8.360 0.353 0.000 0.434 18 P HA 0.208 4.695 4.420 0.112 0.000 0.281 18 P C -1.150 176.249 177.300 0.165 0.000 1.252 18 P CA -0.424 62.748 63.100 0.119 0.000 0.778 18 P CB 0.736 32.482 31.700 0.076 0.000 0.895 19 S N 1.873 117.666 115.700 0.154 0.000 2.390 19 S HA -0.461 4.273 4.470 0.239 -0.120 0.234 19 S C -0.472 174.224 174.600 0.160 0.000 1.063 19 S CA 3.386 61.687 58.200 0.168 0.000 1.108 19 S CB 0.536 63.797 63.200 0.101 0.000 0.975 19 S HN 0.166 8.693 8.310 0.123 -0.142 0.442 20 T N -1.897 112.724 114.554 0.111 0.000 2.823 20 T HA 0.765 5.460 4.350 0.116 -0.276 0.279 20 T C -0.898 173.849 174.700 0.078 0.000 0.998 20 T CA -1.249 60.907 62.100 0.093 0.000 0.994 20 T CB 1.933 70.836 68.868 0.058 0.000 0.960 20 T HN -0.635 7.669 8.240 0.090 -0.009 0.448 21 V N 0.775 120.730 119.914 0.069 0.000 2.760 21 V HA 0.541 4.669 4.120 0.013 0.000 0.309 21 V C -1.464 174.614 176.094 -0.028 0.000 1.077 21 V CA -2.365 59.945 62.300 0.016 0.000 0.910 21 V CB 2.961 34.787 31.823 0.006 0.000 1.008 21 V HN -0.129 8.114 8.190 0.088 0.000 0.424 22 T N 3.892 118.422 114.554 -0.040 0.000 2.884 22 T HA 0.152 4.594 4.350 -0.040 -0.116 0.298 22 T C -0.483 174.152 174.700 -0.108 0.000 0.998 22 T CA -0.261 61.807 62.100 -0.053 0.000 1.124 22 T CB 0.531 69.381 68.868 -0.030 0.000 0.931 22 T HN 0.096 8.317 8.240 -0.031 0.000 0.531 23 I N 2.417 122.911 120.570 -0.127 0.000 3.095 23 I HA 0.216 4.289 4.170 -0.162 0.000 0.310 23 I C -2.608 173.457 176.117 -0.087 0.000 1.196 23 I CA -2.091 59.100 61.300 -0.181 0.000 0.985 23 I CB 4.479 42.228 38.000 -0.418 0.000 1.250 23 I HN 0.626 8.784 8.210 -0.088 0.000 0.446 24 K N 2.273 122.634 120.400 -0.064 0.000 2.156 24 K HA 0.290 4.615 4.320 0.008 0.000 0.250 24 K C -0.335 176.291 176.600 0.043 0.000 0.955 24 K CA -1.519 54.765 56.287 -0.004 0.000 0.855 24 K CB 2.322 34.817 32.500 -0.008 0.000 1.101 24 K HN 0.261 8.458 8.250 -0.089 0.000 0.434 25 A N 2.724 125.588 122.820 0.073 0.000 2.655 25 A HA 0.000 4.591 4.320 0.171 -0.168 0.297 25 A C 0.259 177.894 177.584 0.085 0.000 1.461 25 A CA 0.785 52.889 52.037 0.112 0.000 1.146 25 A CB -1.385 17.677 19.000 0.103 0.000 1.108 25 A HN 0.431 8.617 8.150 0.059 0.000 0.550 26 G N 2.865 111.722 108.800 0.096 0.000 2.421 26 G HA2 -0.223 3.778 3.960 0.068 0.000 0.188 26 G HA3 -0.223 3.765 3.960 0.047 0.000 0.188 26 G C -0.479 174.448 174.900 0.046 0.000 1.001 26 G CA -0.215 44.924 45.100 0.064 0.000 0.693 26 G HN 0.662 8.959 8.290 0.135 0.073 0.479 27 E N 1.462 121.684 120.200 0.035 0.000 2.421 27 E HA 0.091 4.438 4.350 -0.005 0.000 0.253 27 E C -1.374 175.230 176.600 0.007 0.000 1.277 27 E CA -0.500 55.899 56.400 -0.002 0.000 0.968 27 E CB 1.000 30.675 29.700 -0.041 0.000 1.040 27 E HN -0.289 7.972 8.360 0.040 0.123 0.512 28 E N -2.668 117.510 120.200 -0.038 0.000 2.320 28 E HA 0.836 5.341 4.350 0.023 -0.141 0.264 28 E C -1.127 175.381 176.600 -0.153 0.000 0.923 28 E CA -1.241 55.132 56.400 -0.044 0.000 0.796 28 E CB 3.808 33.488 29.700 -0.033 0.000 1.262 28 E HN 0.263 8.589 8.360 -0.057 0.000 0.428 29 V N -1.059 118.719 119.914 -0.227 0.000 3.074 29 V HA 0.869 4.937 4.120 -0.415 -0.197 0.314 29 V C -1.605 174.162 176.094 -0.546 0.000 1.117 29 V CA -2.583 59.417 62.300 -0.499 0.000 1.014 29 V CB 4.375 35.727 31.823 -0.785 0.000 1.057 29 V HN 0.490 8.494 8.190 -0.140 0.102 0.438 30 K N 1.926 121.946 120.400 -0.634 0.000 2.541 30 K HA 0.505 4.868 4.320 -0.253 -0.195 0.250 30 K C -1.695 174.628 176.600 -0.463 0.000 0.950 30 K CA -1.150 54.898 56.287 -0.397 0.000 0.805 30 K CB 3.404 35.782 32.500 -0.202 0.000 1.166 30 K HN 0.274 8.124 8.250 -0.667 0.000 0.430 31 W N 6.086 127.336 121.300 -0.083 0.000 2.298 31 W HA 0.384 5.177 4.660 -0.151 -0.223 0.327 31 W C -0.831 175.586 176.519 -0.170 0.000 0.988 31 W CA -1.679 55.570 57.345 -0.159 0.000 1.448 31 W CB 0.676 29.981 29.460 -0.258 0.000 1.243 31 W HN -0.007 8.256 8.180 0.140 0.000 0.388 32 V N 4.539 124.468 119.914 0.025 0.000 2.583 32 V HA -0.239 3.843 4.120 -0.063 0.000 0.287 32 V C -0.922 175.183 176.094 0.019 0.000 1.051 32 V CA -0.072 62.219 62.300 -0.016 0.000 1.010 32 V CB 1.102 32.914 31.823 -0.019 0.000 0.988 32 V HN 0.085 8.280 8.190 0.008 0.000 0.478 33 N N 6.585 125.276 118.700 -0.015 0.000 2.442 33 N HA -0.119 4.700 4.740 0.130 0.000 0.265 33 N C -1.059 174.489 175.510 0.062 0.000 1.138 33 N CA 0.779 53.859 53.050 0.050 0.000 0.956 33 N CB 0.475 38.963 38.487 0.001 0.000 1.067 33 N HN 0.422 8.761 8.380 -0.069 0.000 0.474 34 N N 6.084 124.843 118.700 0.098 0.000 2.414 34 N HA 0.088 4.858 4.740 0.051 0.000 0.189 34 N C -0.313 175.228 175.510 0.053 0.000 1.039 34 N CA 1.564 54.655 53.050 0.069 0.000 0.889 34 N CB 1.609 40.145 38.487 0.081 0.000 1.085 34 N HN -0.107 8.362 8.380 0.148 0.000 0.442 35 K N -3.067 117.360 120.400 0.046 0.000 2.826 35 K HA -0.020 4.319 4.320 0.033 0.000 0.292 35 K C -1.960 174.601 176.600 -0.066 0.000 0.946 35 K CA -0.525 55.768 56.287 0.010 0.000 0.717 35 K CB 2.249 34.751 32.500 0.002 0.000 1.366 35 K HN -0.282 8.002 8.250 0.057 0.000 0.357 36 L N -0.541 120.625 121.223 -0.096 0.000 3.386 36 L HA -0.228 4.001 4.340 -0.185 0.000 0.686 36 L C -2.008 174.717 176.870 -0.242 0.000 1.220 36 L CA 0.532 55.240 54.840 -0.221 0.000 1.165 36 L CB -1.324 40.560 42.059 -0.291 0.000 1.730 36 L HN 0.213 8.409 8.230 -0.057 0.000 0.889 37 S N 0.409 116.064 115.700 -0.074 0.000 2.638 37 S HA 0.306 4.821 4.470 0.075 0.000 0.302 37 S C -1.567 173.054 174.600 0.034 0.000 1.096 37 S CA -2.545 55.679 58.200 0.040 0.000 0.953 37 S CB 1.676 64.957 63.200 0.134 0.000 1.107 37 S HN -0.498 7.785 8.310 -0.045 0.000 0.503 38 P HA 0.466 4.918 4.420 0.053 0.000 0.276 38 P C -1.650 175.712 177.300 0.104 0.000 1.261 38 P CA -0.292 62.857 63.100 0.081 0.000 0.800 38 P CB 1.069 32.868 31.700 0.165 0.000 1.066 39 H N -4.181 114.828 119.070 -0.102 0.000 2.921 39 H HA 0.033 4.629 4.556 0.065 0.000 0.287 39 H C -2.738 172.591 175.328 0.002 0.000 1.434 39 H CA 0.179 56.250 56.048 0.039 0.000 1.178 39 H CB 1.974 31.865 29.762 0.215 0.000 1.836 39 H HN -0.252 7.925 8.280 -0.171 0.000 0.495 40 N N -2.371 116.161 118.700 -0.279 0.000 3.039 40 N HA 0.289 4.720 4.740 -0.516 0.000 0.257 40 N C -2.247 173.123 175.510 -0.233 0.000 1.497 40 N CA -0.941 51.895 53.050 -0.357 0.000 0.861 40 N CB 3.100 41.449 38.487 -0.229 0.000 1.479 40 N HN -0.206 8.202 8.380 0.047 0.000 0.547 41 I N -1.503 118.885 120.570 -0.303 0.000 2.428 41 I HA 0.169 4.170 4.170 -0.281 0.000 0.279 41 I C -1.516 174.571 176.117 -0.049 0.000 1.040 41 I CA -0.506 60.583 61.300 -0.352 0.000 1.171 41 I CB 0.050 37.534 38.000 -0.861 0.000 1.312 41 I HN 0.197 8.214 8.210 -0.322 0.000 0.470 42 V N 6.914 126.788 119.914 -0.065 0.000 2.465 42 V HA 0.136 4.367 4.120 0.184 0.000 0.279 42 V C -1.393 174.845 176.094 0.241 0.000 1.045 42 V CA -0.190 62.154 62.300 0.074 0.000 0.938 42 V CB 0.938 32.657 31.823 -0.172 0.000 0.986 42 V HN -0.164 7.926 8.190 -0.167 0.000 0.467 43 F N 6.306 126.325 119.950 0.116 0.000 2.443 43 F HA 0.367 5.262 4.527 0.324 -0.173 0.335 43 F C -0.473 175.441 175.800 0.190 0.000 1.104 43 F CA -1.781 56.349 58.000 0.217 0.000 1.013 43 F CB 2.555 41.663 39.000 0.180 0.000 1.136 43 F HN 0.235 8.886 8.300 0.585 0.000 0.470 44 A N 3.376 126.383 122.820 0.312 0.000 2.295 44 A HA 0.238 4.679 4.320 0.200 0.000 0.318 44 A C -1.125 176.545 177.584 0.143 0.000 1.134 44 A CA -1.184 50.968 52.037 0.191 0.000 0.827 44 A CB 2.135 21.187 19.000 0.087 0.000 1.136 44 A HN 0.228 8.532 8.150 0.257 0.000 0.493 45 A N 0.782 123.653 122.820 0.084 0.000 2.937 45 A HA 0.192 4.533 4.320 0.035 0.000 0.338 45 A C -1.529 176.053 177.584 -0.002 0.000 1.273 45 A CA -0.483 51.578 52.037 0.040 0.000 0.937 45 A CB -1.148 17.877 19.000 0.041 0.000 1.133 45 A HN 0.271 8.467 8.150 0.076 0.000 0.491 46 D N 3.462 123.847 120.400 -0.025 0.000 2.628 46 D HA 0.073 4.695 4.640 -0.031 0.000 0.258 46 D C 1.013 177.280 176.300 -0.055 0.000 1.165 46 D CA 1.557 55.533 54.000 -0.040 0.000 0.991 46 D CB 0.823 41.594 40.800 -0.048 0.000 1.104 46 D HN -0.192 8.161 8.370 -0.028 0.000 0.438 47 G N -0.495 108.257 108.800 -0.079 0.000 3.314 47 G HA2 0.088 4.008 3.960 -0.066 0.000 0.238 47 G HA3 0.088 3.994 3.960 -0.089 0.000 0.238 47 G C -0.773 174.048 174.900 -0.131 0.000 1.184 47 G CA -0.074 44.973 45.100 -0.090 0.000 0.806 47 G HN 0.166 8.404 8.290 -0.087 0.000 0.536 48 V N -2.104 117.725 119.914 -0.142 0.000 3.141 48 V HA 0.170 4.193 4.120 -0.161 0.000 0.312 48 V C -1.014 175.036 176.094 -0.073 0.000 1.157 48 V CA -1.897 60.300 62.300 -0.171 0.000 1.041 48 V CB 2.647 34.243 31.823 -0.379 0.000 1.071 48 V HN -0.780 7.336 8.190 -0.107 0.010 0.441 49 D N 0.584 120.959 120.400 -0.041 0.000 2.378 49 D HA -0.090 4.542 4.640 -0.014 0.000 0.238 49 D C 0.773 177.077 176.300 0.007 0.000 1.180 49 D CA 0.925 54.919 54.000 -0.009 0.000 0.895 49 D CB 0.558 41.361 40.800 0.005 0.000 1.192 49 D HN 0.087 8.431 8.370 -0.044 0.000 0.438 50 A N 2.100 124.923 122.820 0.006 0.000 1.826 50 A HA -0.309 4.024 4.320 0.021 0.000 0.214 50 A C 1.693 179.285 177.584 0.012 0.000 1.212 50 A CA 3.543 55.588 52.037 0.013 0.000 0.605 50 A CB -0.494 18.510 19.000 0.007 0.000 0.861 50 A HN 0.366 8.517 8.150 0.001 0.000 0.447 51 D N -2.029 118.373 120.400 0.002 0.000 2.154 51 D HA -0.285 4.347 4.640 -0.013 0.000 0.190 51 D C 2.335 178.628 176.300 -0.011 0.000 1.003 51 D CA 3.898 57.893 54.000 -0.008 0.000 0.849 51 D CB -0.862 39.932 40.800 -0.009 0.000 0.942 51 D HN 0.303 8.674 8.370 0.001 0.000 0.446 52 T N 0.430 114.988 114.554 0.007 0.000 2.555 52 T HA -0.485 3.859 4.350 -0.010 0.000 0.264 52 T C 1.596 176.310 174.700 0.022 0.000 1.083 52 T CA 4.333 66.447 62.100 0.022 0.000 1.179 52 T CB -0.315 68.596 68.868 0.072 0.000 0.863 52 T HN -0.279 7.978 8.240 0.013 -0.010 0.412 53 A N 1.006 123.878 122.820 0.088 0.000 1.940 53 A HA -0.475 3.978 4.320 0.222 0.000 0.221 53 A C 1.535 179.125 177.584 0.011 0.000 1.190 53 A CA 3.006 55.118 52.037 0.125 0.000 0.647 53 A CB -0.780 18.307 19.000 0.146 0.000 0.821 53 A HN -0.371 7.830 8.150 0.086 0.000 0.457 54 A N -1.494 121.320 122.820 -0.011 0.000 1.863 54 A HA -0.449 3.853 4.320 -0.029 0.000 0.218 54 A C 2.719 180.212 177.584 -0.153 0.000 1.233 54 A CA 2.882 54.886 52.037 -0.056 0.000 0.655 54 A CB -0.940 18.032 19.000 -0.047 0.000 0.839 54 A HN 0.337 8.312 8.150 0.006 0.178 0.454 55 K N -1.654 118.644 120.400 -0.171 0.000 2.015 55 K HA -0.379 3.791 4.320 -0.249 0.000 0.216 55 K C 2.097 178.435 176.600 -0.438 0.000 1.052 55 K CA 2.985 59.119 56.287 -0.255 0.000 0.937 55 K CB -0.148 32.236 32.500 -0.193 0.000 0.719 55 K HN -0.717 7.461 8.250 -0.120 0.000 0.446 56 L N -5.368 115.577 121.223 -0.464 0.000 2.189 56 L HA -0.257 3.609 4.340 -0.791 0.000 0.214 56 L C -0.035 176.107 176.870 -1.214 0.000 1.097 56 L CA 1.874 56.211 54.840 -0.838 0.000 0.764 56 L CB 0.228 41.838 42.059 -0.749 0.000 0.900 56 L HN -0.607 7.429 8.230 -0.324 0.000 0.436 57 S N -2.628 112.760 115.700 -0.521 0.000 2.481 57 S HA -0.121 4.527 4.470 0.187 -0.066 0.276 57 S C -0.168 174.232 174.600 -0.333 0.000 1.247 57 S CA -0.069 58.032 58.200 -0.165 0.000 1.053 57 S CB 0.719 63.931 63.200 0.021 0.000 0.925 57 S HN -0.445 7.394 8.310 -0.326 0.276 0.491 58 H N 8.264 127.179 119.070 -0.259 0.000 2.820 58 H HA 0.076 4.356 4.556 -0.460 0.000 0.278 58 H C -0.646 174.470 175.328 -0.353 0.000 1.142 58 H CA 0.254 56.043 56.048 -0.432 0.000 1.346 58 H CB 0.188 29.571 29.762 -0.632 0.000 1.438 58 H HN 0.689 9.113 8.280 0.240 0.000 0.473 59 K N 5.474 125.732 120.400 -0.237 0.000 2.827 59 K HA 0.056 4.294 4.320 -0.138 0.000 0.222 59 K C -0.671 175.823 176.600 -0.177 0.000 1.114 59 K CA -0.307 55.880 56.287 -0.166 0.000 1.206 59 K CB -0.070 32.362 32.500 -0.115 0.000 1.035 59 K HN 0.181 8.263 8.250 -0.280 0.000 0.464 60 G N -0.089 108.539 108.800 -0.285 0.000 3.022 60 G HA2 0.153 4.051 3.960 -0.102 0.000 0.157 60 G HA3 0.153 3.915 3.960 -0.329 0.000 0.157 60 G C -1.739 173.089 174.900 -0.120 0.000 1.468 60 G CA -0.389 44.585 45.100 -0.211 0.000 1.058 60 G HN -0.090 7.859 8.290 -0.412 0.093 0.581 61 L N -0.129 121.074 121.223 -0.034 0.000 3.141 61 L HA 0.093 4.236 4.340 -0.328 0.000 0.254 61 L C -1.930 174.650 176.870 -0.484 0.000 0.951 61 L CA 0.504 55.178 54.840 -0.277 0.000 1.138 61 L CB 2.465 44.433 42.059 -0.151 0.000 1.685 61 L HN -0.196 8.130 8.230 0.160 0.000 0.556 62 A N 4.145 126.685 122.820 -0.467 0.000 2.274 62 A HA 0.399 4.595 4.320 -0.207 0.000 0.309 62 A C -2.006 175.236 177.584 -0.571 0.000 1.226 62 A CA -0.794 51.020 52.037 -0.373 0.000 0.853 62 A CB 1.461 20.329 19.000 -0.221 0.000 1.146 62 A HN -0.068 7.842 8.150 -0.400 0.000 0.518 63 F N 2.904 122.890 119.950 0.061 0.000 2.463 63 F HA 0.045 4.624 4.527 0.087 0.000 0.271 63 F C -0.286 175.539 175.800 0.042 0.000 0.888 63 F CA 0.361 58.398 58.000 0.061 0.000 1.149 63 F CB 0.969 39.996 39.000 0.045 0.000 1.071 63 F HN 0.265 8.652 8.300 0.146 0.000 0.802 64 A N -0.431 122.531 122.820 0.237 0.000 2.322 64 A HA 0.068 4.456 4.320 0.113 0.000 0.269 64 A C -0.211 177.409 177.584 0.060 0.000 1.094 64 A CA -0.511 51.599 52.037 0.120 0.000 0.807 64 A CB 0.873 19.929 19.000 0.095 0.000 1.047 64 A HN -0.411 7.917 8.150 0.297 0.000 0.487 65 A N 1.482 124.327 122.820 0.043 0.000 3.056 65 A HA -0.084 4.495 4.320 0.018 -0.249 0.274 65 A C -0.869 176.715 177.584 0.000 0.000 1.661 65 A CA 0.177 52.227 52.037 0.021 0.000 1.363 65 A CB -2.184 16.832 19.000 0.027 0.000 1.139 65 A HN 0.482 8.660 8.150 0.046 0.000 0.598 66 G N 1.059 109.845 108.800 -0.023 0.000 3.851 66 G HA2 -0.021 3.921 3.960 -0.030 0.000 0.194 66 G HA3 -0.021 3.928 3.960 -0.018 0.000 0.194 66 G C -0.761 174.093 174.900 -0.075 0.000 1.402 66 G CA 0.787 45.866 45.100 -0.034 0.000 0.901 66 G HN -0.169 8.065 8.290 -0.038 0.034 0.685 67 E N 3.498 123.635 120.200 -0.104 0.000 2.104 67 E HA -0.016 4.253 4.350 -0.135 0.000 0.278 67 E C -1.456 174.902 176.600 -0.404 0.000 1.127 67 E CA 0.341 56.625 56.400 -0.194 0.000 0.897 67 E CB -0.022 29.586 29.700 -0.153 0.000 1.043 67 E HN -0.206 8.112 8.360 -0.070 0.000 0.410 68 S N 3.922 119.422 115.700 -0.334 0.000 2.473 68 S HA 0.311 4.535 4.470 -0.549 -0.083 0.307 68 S C -0.551 173.894 174.600 -0.258 0.000 1.094 68 S CA -1.250 56.734 58.200 -0.359 0.000 1.070 68 S CB 1.582 64.694 63.200 -0.146 0.000 1.019 68 S HN -0.163 8.027 8.310 -0.200 0.000 0.480 69 F N 4.548 124.569 119.950 0.118 0.000 2.352 69 F HA 0.191 4.820 4.527 0.170 0.000 0.304 69 F C 0.038 176.003 175.800 0.274 0.000 1.215 69 F CA -0.920 57.216 58.000 0.228 0.000 1.121 69 F CB 0.978 40.189 39.000 0.352 0.000 1.329 69 F HN -0.224 7.834 8.300 -0.404 0.000 0.528 70 T N -1.645 113.251 114.554 0.569 0.000 2.900 70 T HA 0.561 5.240 4.350 0.189 -0.216 0.303 70 T C -1.258 173.658 174.700 0.360 0.000 1.142 70 T CA -0.840 61.449 62.100 0.314 0.000 1.007 70 T CB 2.748 71.693 68.868 0.129 0.000 1.156 70 T HN -0.091 8.520 8.240 0.617 0.000 0.490 71 S N 3.060 118.899 115.700 0.231 0.000 2.661 71 S HA 0.366 4.890 4.470 0.091 0.000 0.285 71 S C -2.112 172.564 174.600 0.127 0.000 1.138 71 S CA -1.840 56.490 58.200 0.218 0.000 0.855 71 S CB 1.656 65.192 63.200 0.562 0.000 1.136 71 S HN 0.145 8.478 8.310 0.039 0.000 0.484 72 T N 3.762 118.356 114.554 0.066 0.000 2.937 72 T HA 0.458 5.103 4.350 0.180 -0.187 0.297 72 T C -0.991 173.735 174.700 0.043 0.000 0.991 72 T CA -0.664 61.495 62.100 0.098 0.000 0.990 72 T CB 2.534 71.412 68.868 0.017 0.000 0.991 72 T HN 0.101 8.295 8.240 -0.077 0.000 0.440 73 F N 7.763 127.637 119.950 -0.127 0.000 2.303 73 F HA 0.329 4.705 4.527 -0.252 0.000 0.368 73 F C 0.176 175.992 175.800 0.026 0.000 1.105 73 F CA -1.763 56.169 58.000 -0.113 0.000 1.153 73 F CB -0.687 38.278 39.000 -0.059 0.000 1.362 73 F HN 0.161 8.743 8.300 0.470 0.000 0.511 74 T N 5.424 120.065 114.554 0.146 0.000 2.781 74 T HA -0.182 4.237 4.350 0.115 0.000 0.252 74 T C 0.286 175.085 174.700 0.166 0.000 1.039 74 T CA 2.806 64.984 62.100 0.129 0.000 1.147 74 T CB 0.278 69.192 68.868 0.075 0.000 0.865 74 T HN 0.171 8.450 8.240 0.065 0.000 0.423 75 E N 2.406 122.730 120.200 0.206 0.000 2.316 75 E HA 0.241 4.668 4.350 0.128 0.000 0.275 75 E C -1.679 175.069 176.600 0.247 0.000 1.029 75 E CA -2.370 54.139 56.400 0.182 0.000 0.871 75 E CB 0.797 30.575 29.700 0.131 0.000 1.022 75 E HN -0.304 8.195 8.360 0.230 0.000 0.418 76 P HA 0.064 4.619 4.420 0.225 0.000 0.263 76 P C -1.451 175.931 177.300 0.138 0.000 1.601 76 P CA -0.316 62.885 63.100 0.168 0.000 1.161 76 P CB -0.565 31.200 31.700 0.107 0.000 1.730 77 G N 2.285 111.199 108.800 0.191 0.000 3.214 77 G HA2 0.259 4.250 3.960 0.052 0.000 0.188 77 G HA3 0.259 4.192 3.960 -0.045 0.000 0.188 77 G C -2.514 172.480 174.900 0.155 0.000 1.126 77 G CA -0.517 44.629 45.100 0.077 0.000 0.796 77 G HN -0.444 8.056 8.290 0.349 0.000 0.631 78 T N 0.978 115.557 114.554 0.041 0.000 3.078 78 T HA 0.434 5.116 4.350 0.356 -0.118 0.328 78 T C -1.228 173.532 174.700 0.100 0.000 0.987 78 T CA -0.510 61.687 62.100 0.161 0.000 1.049 78 T CB 1.044 69.963 68.868 0.086 0.000 1.011 78 T HN -0.091 8.077 8.240 -0.120 0.000 0.463 79 Y N 5.622 126.110 120.300 0.312 0.000 2.304 79 Y HA 0.029 4.683 4.550 0.173 0.000 0.327 79 Y C -0.607 175.382 175.900 0.149 0.000 1.209 79 Y CA 0.674 58.940 58.100 0.276 0.000 1.299 79 Y CB 1.368 40.071 38.460 0.406 0.000 1.249 79 Y HN 0.024 8.939 8.280 1.058 0.000 0.519 80 T N 1.080 115.722 114.554 0.148 0.000 2.906 80 T HA 0.383 4.459 4.350 -0.456 0.000 0.295 80 T C -1.847 172.702 174.700 -0.250 0.000 1.061 80 T CA -0.648 61.335 62.100 -0.196 0.000 1.000 80 T CB 3.053 71.837 68.868 -0.140 0.000 1.103 80 T HN 0.661 9.027 8.240 0.209 0.000 0.486 81 Y N -0.235 119.922 120.300 -0.239 0.000 2.597 81 Y HA 0.770 5.363 4.550 -0.071 -0.085 0.340 81 Y C -3.214 172.707 175.900 0.035 0.000 1.097 81 Y CA -2.535 55.390 58.100 -0.291 0.000 1.037 81 Y CB 2.601 40.407 38.460 -1.089 0.000 1.305 81 Y HN -0.195 7.466 8.280 -1.031 0.000 0.463 82 Y N -4.841 115.520 120.300 0.101 0.000 2.482 82 Y HA 0.402 5.026 4.550 0.123 0.000 0.334 82 Y C -2.112 173.819 175.900 0.052 0.000 1.091 82 Y CA -2.561 55.583 58.100 0.074 0.000 1.027 82 Y CB 1.473 39.935 38.460 0.003 0.000 1.306 82 Y HN -0.084 8.393 8.280 0.329 0.000 0.446 83 C N 5.238 124.473 119.300 -0.108 0.000 2.624 83 C HA 0.076 4.435 4.460 -0.168 0.000 0.397 83 C C 0.802 175.660 174.990 -0.219 0.000 1.331 83 C CA 0.738 59.647 59.018 -0.181 0.000 1.716 83 C CB -0.647 26.947 27.740 -0.243 0.000 2.452 83 C HN 0.444 8.652 8.230 -0.036 0.000 0.586 84 E N 7.531 127.541 120.200 -0.316 0.000 2.033 84 E HA -0.052 4.209 4.350 -0.149 0.000 0.189 84 E C -1.102 175.486 176.600 -0.020 0.000 0.979 84 E CA 2.949 59.229 56.400 -0.199 0.000 0.802 84 E CB -1.002 28.556 29.700 -0.236 0.000 0.763 84 E HN 0.521 8.676 8.360 -0.341 0.000 0.449 85 P HA 0.035 4.487 4.420 0.054 0.000 0.200 85 P C -0.415 176.972 177.300 0.144 0.000 1.186 85 P CA 0.449 63.589 63.100 0.066 0.000 0.896 85 P CB 0.290 32.024 31.700 0.057 0.000 0.729 86 H N -3.323 115.763 119.070 0.027 0.000 1.452 86 H HA -0.351 4.377 4.556 0.053 -0.140 0.090 86 H C 0.003 175.338 175.328 0.012 0.000 2.327 86 H CA 1.483 57.545 56.048 0.023 0.000 1.901 86 H CB -0.307 29.448 29.762 -0.012 0.000 2.257 86 H HN 0.093 8.500 8.280 0.211 0.000 0.961 87 R N 2.195 122.683 120.500 -0.019 0.000 2.584 87 R HA -0.004 4.351 4.340 0.025 0.000 0.218 87 R C -1.357 174.945 176.300 0.002 0.000 1.396 87 R CA 0.224 56.312 56.100 -0.020 0.000 1.436 87 R CB -0.024 30.234 30.300 -0.070 0.000 1.468 87 R HN 0.360 8.573 8.270 -0.096 0.000 0.776 88 G N -0.746 108.101 108.800 0.078 0.000 3.504 88 G HA2 0.104 4.082 3.960 0.029 0.000 0.157 88 G HA3 0.104 4.111 3.960 0.078 0.000 0.157 88 G C -2.016 172.918 174.900 0.056 0.000 1.245 88 G CA 1.344 46.482 45.100 0.063 0.000 1.410 88 G HN 0.099 8.463 8.290 0.123 0.000 0.731 89 A N 1.647 124.498 122.820 0.052 0.000 3.300 89 A HA 0.373 4.708 4.320 0.024 0.000 0.300 89 A C 0.288 177.857 177.584 -0.026 0.000 1.099 89 A CA -0.360 51.686 52.037 0.014 0.000 0.846 89 A CB -0.181 18.820 19.000 0.002 0.000 1.255 89 A HN 0.057 8.248 8.150 0.070 0.000 0.519 90 G N 2.080 110.862 108.800 -0.030 0.000 2.546 90 G HA2 -0.362 3.523 3.960 -0.124 0.000 0.346 90 G HA3 -0.362 3.583 3.960 -0.024 0.000 0.346 90 G C -1.456 173.293 174.900 -0.251 0.000 1.334 90 G CA 0.579 45.617 45.100 -0.103 0.000 0.925 90 G HN 0.171 8.472 8.290 0.018 0.000 0.537 91 M N -0.832 118.645 119.600 -0.205 0.000 2.534 91 M HA 0.273 4.594 4.480 -0.265 0.000 0.280 91 M C -1.804 174.455 176.300 -0.070 0.000 1.217 91 M CA -0.790 54.351 55.300 -0.264 0.000 0.893 91 M CB 4.074 36.311 32.600 -0.604 0.000 1.730 91 M HN -0.242 7.999 8.290 -0.081 0.000 0.483 92 V N -2.124 117.764 119.914 -0.043 0.000 2.495 92 V HA 0.420 4.541 4.120 0.001 0.000 0.298 92 V C -1.833 174.320 176.094 0.098 0.000 1.031 92 V CA -2.059 60.248 62.300 0.012 0.000 0.871 92 V CB 1.358 33.175 31.823 -0.010 0.000 0.988 92 V HN 0.080 8.219 8.190 -0.086 0.000 0.432 93 G N 2.530 111.354 108.800 0.040 0.000 2.380 93 G HA2 0.114 4.212 3.960 0.087 0.000 0.305 93 G HA3 0.114 4.302 3.960 0.380 0.000 0.305 93 G C -2.919 171.725 174.900 -0.426 0.000 1.672 93 G CA 0.397 45.539 45.100 0.069 0.000 0.904 93 G HN -0.175 8.067 8.290 -0.079 0.000 0.686 94 K N 0.200 120.473 120.400 -0.211 0.000 2.469 94 K HA 0.508 4.406 4.320 -0.704 0.000 0.268 94 K C -2.709 173.945 176.600 0.091 0.000 1.027 94 K CA -1.646 54.487 56.287 -0.257 0.000 0.893 94 K CB 3.884 36.292 32.500 -0.154 0.000 1.460 94 K HN 0.166 8.412 8.250 -0.007 0.000 0.449 95 V N -2.162 117.897 119.914 0.241 0.000 3.046 95 V HA 0.450 4.679 4.120 0.181 0.000 0.316 95 V C -1.444 174.798 176.094 0.247 0.000 1.104 95 V CA -2.061 60.407 62.300 0.281 0.000 1.006 95 V CB 3.322 35.389 31.823 0.406 0.000 1.058 95 V HN 0.176 8.531 8.190 0.274 0.000 0.440 96 V N 0.852 120.837 119.914 0.118 0.000 2.777 96 V HA 0.300 4.683 4.120 0.217 -0.133 0.306 96 V C -1.642 174.492 176.094 0.066 0.000 1.112 96 V CA -1.678 60.699 62.300 0.128 0.000 0.917 96 V CB 3.424 35.294 31.823 0.080 0.000 1.018 96 V HN -0.221 7.970 8.190 0.001 0.000 0.426 97 V N 5.564 125.569 119.914 0.152 0.000 2.612 97 V HA 0.589 4.848 4.120 0.031 -0.120 0.301 97 V C -0.665 175.480 176.094 0.086 0.000 1.046 97 V CA -2.157 60.216 62.300 0.121 0.000 0.946 97 V CB 1.502 33.484 31.823 0.264 0.000 1.003 97 V HN 0.090 8.411 8.190 0.219 0.000 0.459 98 D N 0.000 120.432 120.400 0.053 0.000 6.856 98 D HA 0.000 4.668 4.640 0.047 0.000 0.175 98 D CA 0.000 54.025 54.000 0.041 0.000 0.868 98 D CB 0.000 40.812 40.800 0.020 0.000 0.688 98 D HN 0.000 8.393 8.370 0.038 0.000 0.683