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 1rgf_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.333 176.300 0.054 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.821 40.800 0.035 0.000 0.688 2 V N -0.159 119.791 119.914 0.060 0.000 2.481 2 V HA 0.054 4.267 4.120 0.154 0.000 0.286 2 V C 0.023 176.194 176.094 0.128 0.000 1.042 2 V CA -0.444 61.931 62.300 0.124 0.000 0.928 2 V CB 1.250 33.173 31.823 0.166 0.000 0.986 2 V HN 0.213 8.433 8.190 0.050 0.000 0.462 3 S N 5.372 121.161 115.700 0.148 0.000 2.402 3 S HA -0.168 4.356 4.470 0.090 0.000 0.229 3 S C -0.214 174.445 174.600 0.099 0.000 1.021 3 S CA 2.039 60.306 58.200 0.112 0.000 0.974 3 S CB 0.623 63.887 63.200 0.106 0.000 0.800 3 S HN 0.924 9.350 8.310 0.193 0.000 0.484 4 G N -1.004 107.865 108.800 0.116 0.000 2.345 4 G HA2 -0.123 3.889 3.960 0.087 0.000 0.285 4 G HA3 -0.123 3.883 3.960 0.076 0.000 0.285 4 G C -2.764 172.199 174.900 0.105 0.000 1.297 4 G CA -0.292 44.864 45.100 0.093 0.000 0.875 4 G HN -0.727 7.653 8.290 0.151 0.000 0.506 5 T N 1.739 116.338 114.554 0.074 0.000 2.824 5 T HA 0.721 5.318 4.350 0.068 -0.206 0.280 5 T C -0.194 174.532 174.700 0.043 0.000 0.995 5 T CA -0.431 61.704 62.100 0.058 0.000 1.009 5 T CB 1.520 70.410 68.868 0.038 0.000 0.955 5 T HN -0.017 8.259 8.240 0.061 0.000 0.452 6 V N -0.313 119.620 119.914 0.033 0.000 2.709 6 V HA 0.576 4.701 4.120 0.008 0.000 0.308 6 V C -1.230 174.856 176.094 -0.014 0.000 1.062 6 V CA -2.792 59.513 62.300 0.008 0.000 0.901 6 V CB 3.271 35.095 31.823 0.002 0.000 1.003 6 V HN 0.957 9.169 8.190 0.037 0.000 0.425 7 c N 4.444 123.031 118.600 -0.022 0.000 2.662 7 c HA 0.138 4.849 4.570 -0.026 -0.157 0.420 7 c C 1.881 175.940 174.090 -0.051 0.000 1.314 7 c CA 0.887 57.197 56.329 -0.030 0.000 1.963 7 c CB 0.885 43.380 42.510 -0.025 0.000 2.686 7 c HN 0.548 8.768 8.230 -0.017 0.000 0.609 8 L N 6.694 127.888 121.223 -0.049 0.000 2.079 8 L HA -0.229 4.061 4.340 -0.083 0.000 0.210 8 L C 1.152 177.980 176.870 -0.069 0.000 1.081 8 L CA 2.831 57.633 54.840 -0.064 0.000 0.752 8 L CB -0.003 42.029 42.059 -0.045 0.000 0.896 8 L HN 0.607 8.814 8.230 -0.038 0.000 0.433 9 S N -2.469 113.201 115.700 -0.050 0.000 2.469 9 S HA -0.261 4.183 4.470 -0.044 0.000 0.238 9 S C 1.064 175.632 174.600 -0.053 0.000 0.998 9 S CA 2.144 60.317 58.200 -0.045 0.000 0.957 9 S CB 0.170 63.352 63.200 -0.031 0.000 0.764 9 S HN -0.370 7.798 8.310 -0.041 0.117 0.514 10 A N 0.591 123.374 122.820 -0.063 0.000 2.238 10 A HA 0.092 4.377 4.320 -0.059 0.000 0.210 10 A C -0.349 177.172 177.584 -0.105 0.000 1.179 10 A CA 0.286 52.283 52.037 -0.066 0.000 0.827 10 A CB 0.626 19.595 19.000 -0.051 0.000 0.856 10 A HN -0.244 7.693 8.150 -0.063 0.176 0.488 11 L N -0.607 120.524 121.223 -0.153 0.000 2.400 11 L HA 0.330 4.500 4.340 -0.285 0.000 0.264 11 L C -2.241 174.525 176.870 -0.174 0.000 1.061 11 L CA -2.647 52.039 54.840 -0.257 0.000 0.799 11 L CB -0.175 41.643 42.059 -0.402 0.000 1.240 11 L HN -0.643 7.333 8.230 -0.133 0.175 0.461 12 P HA 0.171 4.561 4.420 -0.050 0.000 0.267 12 P C -1.092 176.175 177.300 -0.055 0.000 1.200 12 P CA -1.155 61.903 63.100 -0.070 0.000 0.772 12 P CB -0.391 31.299 31.700 -0.016 0.000 0.855 13 P HA -0.192 4.215 4.420 -0.020 0.000 0.219 13 P C 1.056 178.359 177.300 0.006 0.000 1.146 13 P CA 2.196 65.288 63.100 -0.013 0.000 0.808 13 P CB -0.012 31.685 31.700 -0.005 0.000 0.779 14 E N -2.004 118.211 120.200 0.026 0.000 2.265 14 E HA -0.247 4.325 4.350 0.053 -0.190 0.196 14 E C 1.766 178.408 176.600 0.069 0.000 0.996 14 E CA 3.026 59.460 56.400 0.055 0.000 0.832 14 E CB -1.575 28.171 29.700 0.077 0.000 0.756 14 E HN 0.227 8.574 8.360 0.023 0.027 0.491 15 A N -0.988 121.859 122.820 0.044 0.000 1.930 15 A HA -0.181 4.210 4.320 0.119 0.000 0.217 15 A C 1.728 179.332 177.584 0.033 0.000 1.175 15 A CA 3.285 55.355 52.037 0.055 0.000 0.627 15 A CB -0.878 18.097 19.000 -0.041 0.000 0.815 15 A HN 0.103 8.114 8.150 0.010 0.145 0.443 16 T N 1.408 115.964 114.554 0.005 0.000 2.746 16 T HA -0.404 3.945 4.350 -0.002 0.000 0.267 16 T C 1.874 176.583 174.700 0.015 0.000 1.039 16 T CA 5.430 67.530 62.100 0.000 0.000 1.142 16 T CB -0.474 68.388 68.868 -0.011 0.000 0.866 16 T HN -0.589 7.557 8.240 -0.008 0.088 0.444 17 D N 1.308 121.725 120.400 0.029 0.000 2.104 17 D HA -0.230 4.426 4.640 0.026 0.000 0.194 17 D C 2.218 178.553 176.300 0.059 0.000 0.994 17 D CA 3.660 57.683 54.000 0.039 0.000 0.830 17 D CB -0.500 40.330 40.800 0.051 0.000 0.959 17 D HN -0.569 7.742 8.370 0.030 0.077 0.452 18 T N 3.519 118.125 114.554 0.088 0.000 2.746 18 T HA -0.294 4.158 4.350 0.170 0.000 0.267 18 T C 1.764 176.498 174.700 0.057 0.000 1.039 18 T CA 5.157 67.329 62.100 0.120 0.000 1.142 18 T CB -0.093 68.863 68.868 0.147 0.000 0.866 18 T HN -0.262 8.031 8.240 0.087 0.000 0.444 19 L N 0.426 121.663 121.223 0.025 0.000 2.083 19 L HA -0.495 3.818 4.340 -0.046 0.000 0.209 19 L C 1.792 178.648 176.870 -0.022 0.000 1.083 19 L CA 3.587 58.417 54.840 -0.016 0.000 0.752 19 L CB -0.677 41.374 42.059 -0.013 0.000 0.899 19 L HN 0.110 8.362 8.230 0.038 0.000 0.433 20 N N -0.208 118.487 118.700 -0.009 0.000 2.166 20 N HA -0.264 4.458 4.740 -0.030 0.000 0.186 20 N C 2.648 178.137 175.510 -0.036 0.000 1.019 20 N CA 3.068 56.105 53.050 -0.021 0.000 0.856 20 N CB -0.350 38.127 38.487 -0.017 0.000 0.993 20 N HN -0.218 8.083 8.380 0.004 0.081 0.426 21 L N 0.236 121.449 121.223 -0.018 0.000 2.093 21 L HA -0.242 4.005 4.340 -0.155 0.000 0.208 21 L C 2.338 179.182 176.870 -0.043 0.000 1.085 21 L CA 3.011 57.805 54.840 -0.076 0.000 0.755 21 L CB -0.129 41.918 42.059 -0.020 0.000 0.904 21 L HN -0.260 7.896 8.230 0.019 0.085 0.435 22 I N -0.637 119.957 120.570 0.039 0.000 2.226 22 I HA -0.539 3.706 4.170 0.125 0.000 0.245 22 I C 2.356 178.453 176.117 -0.033 0.000 1.100 22 I CA 4.090 65.373 61.300 -0.029 0.000 1.374 22 I CB -0.416 37.414 38.000 -0.282 0.000 1.057 22 I HN 0.151 8.298 8.210 0.022 0.077 0.413 23 A N -0.365 122.426 122.820 -0.048 0.000 1.972 23 A HA -0.231 4.065 4.320 -0.041 0.000 0.219 23 A C 0.867 178.425 177.584 -0.043 0.000 1.169 23 A CA 2.590 54.601 52.037 -0.043 0.000 0.635 23 A CB -0.306 18.670 19.000 -0.040 0.000 0.810 23 A HN -0.069 7.976 8.150 -0.048 0.076 0.446 24 S N -3.535 112.127 115.700 -0.063 0.000 2.556 24 S HA -0.002 4.431 4.470 -0.061 0.000 0.216 24 S C -0.067 174.478 174.600 -0.092 0.000 0.970 24 S CA -0.321 57.833 58.200 -0.077 0.000 0.912 24 S CB 1.254 64.397 63.200 -0.095 0.000 0.790 24 S HN -0.559 7.586 8.310 -0.074 0.121 0.504 25 D N 1.568 121.928 120.400 -0.065 0.000 2.746 25 D HA -0.376 4.336 4.640 0.121 0.000 0.236 25 D C -0.816 175.350 176.300 -0.223 0.000 1.129 25 D CA 1.523 55.513 54.000 -0.016 0.000 0.691 25 D CB -0.874 39.932 40.800 0.010 0.000 1.077 25 D HN -0.411 7.751 8.370 -0.034 0.187 0.432 26 G N -1.598 106.809 108.800 -0.655 0.000 2.545 26 G HA2 -0.316 2.576 3.960 -1.780 0.000 0.216 26 G HA3 -0.316 3.037 3.960 -1.011 0.000 0.216 26 G C -3.193 171.421 174.900 -0.478 0.000 1.314 26 G CA -0.525 43.927 45.100 -1.079 0.000 0.906 26 G HN 0.027 7.882 8.290 -0.526 0.119 0.563 27 P HA 0.075 4.247 4.420 -0.413 0.000 0.274 27 P C -1.515 175.519 177.300 -0.443 0.000 1.231 27 P CA -0.171 62.721 63.100 -0.347 0.000 0.790 27 P CB 0.873 32.496 31.700 -0.128 0.000 0.951 28 F N -1.348 118.645 119.950 0.071 0.000 2.458 28 F HA 0.234 4.823 4.527 0.102 0.000 0.330 28 F C 0.001 175.841 175.800 0.067 0.000 1.082 28 F CA -3.260 54.801 58.000 0.103 0.000 0.995 28 F CB 0.062 39.166 39.000 0.174 0.000 1.170 28 F HN -0.107 8.219 8.300 0.043 0.000 0.478 29 P HA -0.160 4.248 4.420 -0.020 0.000 0.219 29 P C -1.422 175.809 177.300 -0.114 0.000 1.150 29 P CA 1.223 64.338 63.100 0.025 0.000 0.814 29 P CB 0.473 32.164 31.700 -0.014 0.000 0.787 30 Y N -1.549 118.846 120.300 0.159 0.000 2.409 30 Y HA 0.165 4.768 4.550 0.089 0.000 0.339 30 Y C 1.704 177.666 175.900 0.102 0.000 1.033 30 Y CA -1.165 56.999 58.100 0.108 0.000 1.094 30 Y CB 2.124 40.634 38.460 0.084 0.000 1.210 30 Y HN -0.726 8.014 8.280 0.410 -0.214 0.456 31 S N 2.866 118.705 115.700 0.231 0.000 2.453 31 S HA -0.208 4.349 4.470 0.145 0.000 0.231 31 S C 0.567 175.233 174.600 0.111 0.000 1.005 31 S CA 2.327 60.617 58.200 0.149 0.000 0.949 31 S CB -0.078 63.190 63.200 0.114 0.000 0.774 31 S HN 0.590 9.047 8.310 0.245 0.000 0.510 32 Q N -0.578 119.289 119.800 0.112 0.000 2.435 32 Q HA 0.004 4.360 4.340 0.027 0.000 0.207 32 Q C -0.921 175.040 176.000 -0.065 0.000 0.956 32 Q CA 0.696 56.518 55.803 0.032 0.000 0.917 32 Q CB -0.185 28.567 28.738 0.023 0.000 0.997 32 Q HN -0.013 8.333 8.270 0.183 0.034 0.497 33 D N -0.400 119.964 120.400 -0.060 0.000 2.417 33 D HA -0.295 4.242 4.640 -0.380 -0.126 0.250 33 D C 1.048 177.054 176.300 -0.490 0.000 1.166 33 D CA 1.317 55.131 54.000 -0.310 0.000 0.881 33 D CB -0.609 40.049 40.800 -0.235 0.000 1.164 33 D HN -0.815 7.423 8.370 0.074 0.177 0.467 34 G N 4.658 112.914 108.800 -0.906 0.000 2.176 34 G HA2 -0.372 2.928 3.960 -1.100 0.000 0.232 34 G HA3 -0.372 3.345 3.960 -0.406 0.000 0.232 34 G C -0.341 174.415 174.900 -0.240 0.000 0.986 34 G CA -0.116 44.572 45.100 -0.687 0.000 0.643 34 G HN 0.705 8.150 8.290 -1.231 0.106 0.522 35 V N -3.266 116.538 119.914 -0.183 0.000 3.051 35 V HA 0.100 4.233 4.120 0.022 0.000 0.306 35 V C -0.180 175.907 176.094 -0.012 0.000 1.083 35 V CA -0.730 61.550 62.300 -0.034 0.000 1.104 35 V CB 0.837 32.643 31.823 -0.028 0.000 1.027 35 V HN -0.791 7.190 8.190 -0.263 0.051 0.483 36 V N 2.030 121.908 119.914 -0.059 0.000 2.655 36 V HA -0.180 3.723 4.120 -0.564 -0.121 0.300 36 V C 0.029 176.047 176.094 -0.127 0.000 1.044 36 V CA 2.237 64.368 62.300 -0.282 0.000 1.095 36 V CB 0.075 31.636 31.823 -0.436 0.000 0.952 36 V HN 0.032 8.209 8.190 -0.022 0.000 0.485 37 F N 8.479 128.281 119.950 -0.246 0.000 2.391 37 F HA 0.185 4.582 4.527 -0.217 0.000 0.359 37 F C -0.449 175.265 175.800 -0.142 0.000 1.122 37 F CA -1.127 56.757 58.000 -0.193 0.000 1.120 37 F CB 1.832 40.730 39.000 -0.169 0.000 1.142 37 F HN 0.268 8.395 8.300 -0.066 0.134 0.483 38 Q N 7.191 126.572 119.800 -0.698 0.000 2.369 38 Q HA -0.240 3.988 4.340 -0.186 0.000 0.206 38 Q C -0.366 175.294 176.000 -0.565 0.000 0.963 38 Q CA 1.626 57.160 55.803 -0.448 0.000 0.894 38 Q CB 0.279 28.838 28.738 -0.299 0.000 0.965 38 Q HN 0.407 8.249 8.270 -0.714 0.000 0.475 39 N N -4.448 113.528 118.700 -1.207 0.000 2.725 39 N HA -0.345 3.861 4.740 -0.891 0.000 0.251 39 N C 0.559 175.842 175.510 -0.377 0.000 1.031 39 N CA 0.519 53.138 53.050 -0.718 0.000 0.720 39 N CB -0.435 37.849 38.487 -0.339 0.000 0.930 39 N HN 0.122 6.995 8.380 -2.453 0.036 0.543 40 R N -0.972 119.295 120.500 -0.389 0.000 2.120 40 R HA -0.262 3.969 4.340 -0.181 0.000 0.234 40 R C 0.458 176.676 176.300 -0.138 0.000 1.123 40 R CA 2.578 58.549 56.100 -0.215 0.000 0.975 40 R CB -0.112 30.066 30.300 -0.202 0.000 0.866 40 R HN 0.131 8.061 8.270 -0.569 -0.002 0.446 41 E N -3.412 116.716 120.200 -0.120 0.000 2.489 41 E HA 0.013 4.337 4.350 -0.043 0.000 0.193 41 E C -1.171 175.403 176.600 -0.043 0.000 1.057 41 E CA -0.491 55.877 56.400 -0.053 0.000 0.866 41 E CB -0.709 28.989 29.700 -0.003 0.000 0.916 41 E HN -0.085 8.156 8.360 -0.160 0.023 0.500 42 S N -2.479 113.176 115.700 -0.075 0.000 3.635 42 S HA -0.281 4.136 4.470 -0.089 0.000 0.328 42 S C 0.025 174.589 174.600 -0.059 0.000 1.135 42 S CA 0.997 59.155 58.200 -0.069 0.000 0.942 42 S CB -1.896 61.276 63.200 -0.048 0.000 0.930 42 S HN -0.328 7.729 8.310 -0.113 0.185 0.512 43 V N -1.988 117.895 119.914 -0.050 0.000 2.453 43 V HA -0.308 3.813 4.120 0.002 0.000 0.247 43 V C -0.024 175.969 176.094 -0.169 0.000 1.048 43 V CA 2.159 64.442 62.300 -0.027 0.000 1.049 43 V CB 0.661 32.572 31.823 0.146 0.000 0.672 43 V HN -0.230 7.975 8.190 -0.040 -0.040 0.457 44 L N -2.793 118.222 121.223 -0.347 0.000 2.431 44 L HA 0.272 4.323 4.340 -0.483 0.000 0.260 44 L C -2.374 174.374 176.870 -0.203 0.000 1.098 44 L CA -2.598 51.958 54.840 -0.474 0.000 0.800 44 L CB -0.433 41.069 42.059 -0.929 0.000 1.210 44 L HN -0.740 7.590 8.230 -0.331 -0.299 0.465 45 P HA -0.036 4.366 4.420 -0.031 0.000 0.265 45 P C -0.500 176.813 177.300 0.020 0.000 1.187 45 P CA 0.271 63.364 63.100 -0.011 0.000 0.766 45 P CB 0.403 32.118 31.700 0.025 0.000 0.820 46 T N 5.089 119.626 114.554 -0.029 0.000 2.867 46 T HA -0.101 4.244 4.350 -0.008 0.000 0.297 46 T C -0.622 174.006 174.700 -0.121 0.000 0.989 46 T CA 2.482 64.557 62.100 -0.041 0.000 1.159 46 T CB -0.325 68.515 68.868 -0.047 0.000 0.928 46 T HN 0.198 8.417 8.240 -0.036 0.000 0.538 47 Q N 3.816 123.532 119.800 -0.140 0.000 2.553 47 Q HA 0.230 4.415 4.340 -0.259 0.000 0.293 47 Q C -1.274 174.639 176.000 -0.145 0.000 1.038 47 Q CA -1.390 54.219 55.803 -0.323 0.000 0.777 47 Q CB 3.120 31.299 28.738 -0.931 0.000 1.487 47 Q HN -0.013 8.240 8.270 -0.028 0.000 0.426 48 S N -0.012 115.624 115.700 -0.108 0.000 2.576 48 S HA -0.098 4.384 4.470 0.021 0.000 0.272 48 S C -0.234 174.402 174.600 0.059 0.000 1.352 48 S CA 0.027 58.232 58.200 0.008 0.000 1.021 48 S CB 0.546 63.770 63.200 0.041 0.000 0.887 48 S HN -0.013 8.201 8.310 -0.159 0.000 0.542 49 Y N 3.562 123.853 120.300 -0.016 0.000 2.650 49 Y HA -0.243 4.292 4.550 -0.025 0.000 0.331 49 Y C 0.997 176.891 175.900 -0.009 0.000 1.165 49 Y CA 1.745 59.833 58.100 -0.021 0.000 1.473 49 Y CB 0.027 38.468 38.460 -0.031 0.000 1.224 49 Y HN 0.141 8.544 8.280 0.204 0.000 0.533 50 G N 6.580 115.003 108.800 -0.629 0.000 2.195 50 G HA2 -0.495 3.028 3.960 -0.727 0.000 0.224 50 G HA3 -0.495 3.247 3.960 -0.363 0.000 0.224 50 G C -0.802 173.944 174.900 -0.256 0.000 0.990 50 G CA -0.106 44.686 45.100 -0.514 0.000 0.639 50 G HN 0.121 8.034 8.290 -0.628 0.000 0.514 51 Y N 1.941 122.059 120.300 -0.303 0.000 2.242 51 Y HA -0.288 4.145 4.550 -0.196 0.000 0.291 51 Y C -0.939 174.769 175.900 -0.320 0.000 1.137 51 Y CA 3.617 61.522 58.100 -0.324 0.000 1.181 51 Y CB 0.950 39.107 38.460 -0.506 0.000 0.989 51 Y HN -0.659 7.521 8.280 -0.057 0.065 0.527 52 Y N -6.203 114.112 120.300 0.025 0.000 2.387 52 Y HA 0.915 5.801 4.550 0.126 -0.261 0.336 52 Y C -0.054 175.666 175.900 -0.298 0.000 1.067 52 Y CA -2.083 56.037 58.100 0.032 0.000 1.114 52 Y CB 1.779 40.367 38.460 0.213 0.000 1.208 52 Y HN -0.448 7.804 8.280 -0.020 0.016 0.458 53 H N 1.461 120.680 119.070 0.248 0.000 2.821 53 H HA 0.727 5.456 4.556 0.027 -0.157 0.373 53 H C -1.239 174.094 175.328 0.009 0.000 1.165 53 H CA -1.323 54.765 56.048 0.066 0.000 1.154 53 H CB 4.628 34.388 29.762 -0.003 0.000 1.765 53 H HN 0.428 8.955 8.280 0.412 0.000 0.549 54 E N -0.846 119.280 120.200 -0.123 0.000 2.212 54 E HA 0.832 5.348 4.350 0.007 -0.161 0.268 54 E C -1.809 174.444 176.600 -0.577 0.000 0.902 54 E CA -2.054 54.252 56.400 -0.158 0.000 0.779 54 E CB 2.975 32.667 29.700 -0.012 0.000 1.172 54 E HN 0.663 8.924 8.360 -0.164 0.000 0.409 55 Y N -0.013 120.278 120.300 -0.015 0.000 2.492 55 Y HA 0.237 4.835 4.550 -0.119 -0.119 0.346 55 Y C -0.269 175.619 175.900 -0.020 0.000 0.997 55 Y CA -1.600 56.459 58.100 -0.067 0.000 1.025 55 Y CB 4.064 42.477 38.460 -0.078 0.000 1.263 55 Y HN 0.848 9.213 8.280 0.141 0.000 0.454 56 T N 5.270 119.898 114.554 0.123 0.000 2.901 56 T HA 0.034 4.380 4.350 -0.006 0.000 0.301 56 T C -0.442 174.338 174.700 0.133 0.000 1.012 56 T CA 1.501 63.638 62.100 0.062 0.000 1.135 56 T CB 0.350 69.214 68.868 -0.006 0.000 0.936 56 T HN 0.475 9.151 8.240 0.123 -0.363 0.539 57 V N 8.026 127.996 119.914 0.092 0.000 2.328 57 V HA 0.123 4.339 4.120 0.161 0.000 0.278 57 V C -0.946 175.212 176.094 0.106 0.000 1.021 57 V CA -1.670 60.711 62.300 0.135 0.000 0.838 57 V CB 0.607 32.545 31.823 0.191 0.000 0.999 57 V HN -0.063 8.046 8.190 0.023 0.095 0.447 58 I N 6.775 127.428 120.570 0.138 0.000 2.710 58 I HA -0.182 4.074 4.170 0.143 0.000 0.286 58 I C -0.539 175.635 176.117 0.095 0.000 1.181 58 I CA 1.088 62.471 61.300 0.137 0.000 1.430 58 I CB 0.694 38.792 38.000 0.164 0.000 1.367 58 I HN 0.161 8.465 8.210 0.157 0.000 0.577 59 T N 9.591 124.190 114.554 0.075 0.000 2.753 59 T HA 0.365 4.748 4.350 0.055 0.000 0.297 59 T C -2.006 172.727 174.700 0.056 0.000 0.981 59 T CA -1.583 60.549 62.100 0.054 0.000 0.956 59 T CB 0.425 69.310 68.868 0.028 0.000 0.936 59 T HN 0.155 8.442 8.240 0.078 0.000 0.463 60 P HA -0.217 4.232 4.420 0.048 0.000 0.262 60 P C 0.677 177.998 177.300 0.035 0.000 1.182 60 P CA 0.806 63.931 63.100 0.042 0.000 0.761 60 P CB 0.185 31.905 31.700 0.033 0.000 0.795 61 G N 2.653 111.475 108.800 0.036 0.000 2.267 61 G HA2 -0.353 3.624 3.960 0.028 0.000 0.257 61 G HA3 -0.353 3.621 3.960 0.024 0.000 0.257 61 G C -0.608 174.312 174.900 0.032 0.000 0.998 61 G CA -0.376 44.742 45.100 0.030 0.000 0.620 61 G HN 0.300 8.615 8.290 0.040 0.000 0.529 62 A N 0.778 123.621 122.820 0.040 0.000 2.462 62 A HA 0.028 4.364 4.320 0.027 0.000 0.243 62 A C 0.086 177.704 177.584 0.056 0.000 1.076 62 A CA 0.219 52.279 52.037 0.039 0.000 0.773 62 A CB 0.435 19.456 19.000 0.035 0.000 1.010 62 A HN -0.514 7.584 8.150 0.044 0.079 0.493 63 R N 0.516 121.044 120.500 0.047 0.000 2.200 63 R HA 0.018 4.395 4.340 0.062 0.000 0.208 63 R C 0.305 176.654 176.300 0.082 0.000 1.033 63 R CA 0.930 57.065 56.100 0.057 0.000 1.000 63 R CB 0.018 30.340 30.300 0.037 0.000 0.906 63 R HN 0.360 8.649 8.270 0.031 0.000 0.462 64 T N -3.463 111.128 114.554 0.063 0.000 2.922 64 T HA 0.260 4.660 4.350 0.084 0.000 0.281 64 T C 0.093 174.810 174.700 0.027 0.000 1.005 64 T CA -1.965 60.166 62.100 0.052 0.000 0.982 64 T CB 1.805 70.674 68.868 0.002 0.000 1.158 64 T HN -0.665 7.560 8.240 0.041 0.039 0.566 65 R N -1.466 118.977 120.500 -0.096 0.000 2.237 65 R HA -0.242 3.831 4.340 -0.446 0.000 0.219 65 R C 0.798 177.001 176.300 -0.163 0.000 1.080 65 R CA 1.603 57.515 56.100 -0.313 0.000 0.995 65 R CB 0.164 30.187 30.300 -0.462 0.000 0.875 65 R HN 0.318 8.544 8.270 -0.073 0.000 0.462 66 G N -2.262 106.483 108.800 -0.091 0.000 2.598 66 G HA2 -0.418 3.498 3.960 -0.073 0.000 0.244 66 G HA3 -0.418 3.505 3.960 -0.061 0.000 0.244 66 G C -0.473 174.374 174.900 -0.088 0.000 1.302 66 G CA 0.308 45.361 45.100 -0.078 0.000 0.903 66 G HN -0.444 7.758 8.290 -0.076 0.043 0.575 67 T N -0.753 113.745 114.554 -0.094 0.000 3.040 67 T HA 0.168 4.497 4.350 -0.036 0.000 0.266 67 T C -0.235 174.337 174.700 -0.213 0.000 1.005 67 T CA -1.431 60.602 62.100 -0.111 0.000 0.906 67 T CB 0.824 69.624 68.868 -0.113 0.000 1.082 67 T HN 0.133 8.325 8.240 -0.081 0.000 0.531 68 R N 1.437 121.826 120.500 -0.186 0.000 2.346 68 R HA 0.829 5.130 4.340 -0.390 -0.195 0.311 68 R C -0.951 175.208 176.300 -0.235 0.000 0.983 68 R CA -0.550 55.404 56.100 -0.244 0.000 0.880 68 R CB 1.773 32.038 30.300 -0.059 0.000 1.100 68 R HN -0.309 7.888 8.270 -0.123 0.000 0.453 69 R N 1.397 121.687 120.500 -0.351 0.000 2.739 69 R HA 0.753 5.172 4.340 -0.061 -0.116 0.271 69 R C -2.141 174.109 176.300 -0.084 0.000 1.010 69 R CA -1.874 54.121 56.100 -0.174 0.000 0.897 69 R CB 4.800 34.974 30.300 -0.209 0.000 1.236 69 R HN 0.965 8.883 8.270 -0.587 0.000 0.466 70 I N 1.276 121.906 120.570 0.100 0.000 2.433 70 I HA 0.726 5.218 4.170 0.195 -0.205 0.292 70 I C -1.548 174.710 176.117 0.235 0.000 1.001 70 I CA -1.244 60.173 61.300 0.196 0.000 1.119 70 I CB 3.323 41.452 38.000 0.215 0.000 1.289 70 I HN 0.694 8.879 8.210 0.134 0.106 0.438 71 I N 7.786 128.493 120.570 0.228 0.000 2.339 71 I HA 0.818 5.303 4.170 0.189 -0.202 0.290 71 I C -0.033 176.287 176.117 0.337 0.000 0.994 71 I CA -4.138 57.281 61.300 0.199 0.000 1.191 71 I CB -0.094 37.856 38.000 -0.084 0.000 1.343 71 I HN 0.975 9.239 8.210 0.267 0.106 0.458 72 T N 5.702 120.484 114.554 0.379 0.000 2.909 72 T HA 0.444 5.053 4.350 0.239 -0.116 0.286 72 T C 0.148 175.084 174.700 0.394 0.000 1.002 72 T CA -2.194 60.095 62.100 0.315 0.000 1.074 72 T CB 1.498 70.520 68.868 0.256 0.000 0.984 72 T HN 0.503 9.008 8.240 0.442 0.000 0.495 73 G N 1.599 110.570 108.800 0.285 0.000 2.509 73 G HA2 0.208 4.304 3.960 -0.005 0.000 0.328 73 G HA3 0.208 4.513 3.960 0.321 -0.153 0.328 73 G C -1.148 173.558 174.900 -0.324 0.000 1.194 73 G CA -1.931 43.214 45.100 0.075 0.000 0.967 73 G HN 0.233 8.642 8.290 0.199 0.000 0.488 74 E N -1.120 118.487 120.200 -0.988 0.000 2.274 74 E HA -0.150 3.994 4.350 -0.344 0.000 0.194 74 E C 0.365 176.802 176.600 -0.271 0.000 0.996 74 E CA 0.944 56.978 56.400 -0.611 0.000 0.840 74 E CB 0.051 29.289 29.700 -0.770 0.000 0.772 74 E HN 0.182 7.118 8.360 -2.373 0.000 0.491 75 A N -0.133 122.597 122.820 -0.151 0.000 2.386 75 A HA 0.065 4.377 4.320 -0.013 0.000 0.248 75 A C -0.161 177.407 177.584 -0.027 0.000 1.082 75 A CA -0.068 51.959 52.037 -0.015 0.000 0.789 75 A CB 0.514 19.563 19.000 0.082 0.000 1.025 75 A HN -0.722 7.495 8.150 -0.167 -0.167 0.490 76 T N 3.397 117.942 114.554 -0.015 0.000 2.831 76 T HA -0.223 4.111 4.350 -0.027 0.000 0.291 76 T C 0.151 174.838 174.700 -0.022 0.000 0.981 76 T CA 2.328 64.417 62.100 -0.020 0.000 1.174 76 T CB -0.046 68.816 68.868 -0.011 0.000 0.929 76 T HN 0.168 8.405 8.240 -0.005 0.000 0.532 77 Q N -0.858 118.921 119.800 -0.034 0.000 2.460 77 Q HA -0.386 3.926 4.340 -0.047 0.000 0.248 77 Q C -0.901 175.054 176.000 -0.074 0.000 0.847 77 Q CA 1.301 57.076 55.803 -0.046 0.000 1.214 77 Q CB -2.501 26.215 28.738 -0.037 0.000 1.523 77 Q HN 0.199 8.448 8.270 -0.035 0.000 0.602 78 E N 1.457 121.614 120.200 -0.072 0.000 1.963 78 E HA 0.046 4.246 4.350 -0.251 0.000 0.274 78 E C -2.136 174.356 176.600 -0.181 0.000 1.061 78 E CA -0.519 55.802 56.400 -0.132 0.000 0.847 78 E CB 0.484 30.191 29.700 0.011 0.000 1.083 78 E HN -0.450 7.840 8.360 -0.046 0.043 0.402 79 D N 6.127 126.327 120.400 -0.333 0.000 2.964 79 D HA 0.632 5.387 4.640 -0.074 -0.159 0.234 79 D C -1.595 174.515 176.300 -0.316 0.000 1.223 79 D CA -0.618 53.261 54.000 -0.203 0.000 0.889 79 D CB 4.140 44.907 40.800 -0.055 0.000 1.609 79 D HN -0.297 7.846 8.370 -0.380 0.000 0.523 80 Y N 0.493 120.876 120.300 0.139 0.000 2.393 80 Y HA 0.681 5.546 4.550 0.189 -0.201 0.341 80 Y C -0.978 175.075 175.900 0.256 0.000 0.988 80 Y CA -1.890 56.318 58.100 0.180 0.000 1.078 80 Y CB 2.868 41.389 38.460 0.100 0.000 1.203 80 Y HN 1.006 9.309 8.280 0.217 0.107 0.453 81 Y N 5.061 125.530 120.300 0.282 0.000 2.342 81 Y HA 0.770 5.571 4.550 0.143 -0.165 0.334 81 Y C -1.618 174.349 175.900 0.112 0.000 1.067 81 Y CA -1.823 56.376 58.100 0.164 0.000 1.128 81 Y CB 3.242 41.750 38.460 0.080 0.000 1.200 81 Y HN 1.066 9.629 8.280 0.472 0.000 0.464 82 T N 7.471 121.588 114.554 -0.729 0.000 2.848 82 T HA 0.462 4.552 4.350 -0.644 -0.127 0.285 82 T C -1.308 172.757 174.700 -1.058 0.000 0.995 82 T CA -2.112 59.498 62.100 -0.816 0.000 0.970 82 T CB 2.186 70.481 68.868 -0.954 0.000 0.976 82 T HN 0.322 8.084 8.240 -0.796 0.000 0.441 83 G N 3.979 112.392 108.800 -0.645 0.000 3.192 83 G HA2 0.210 3.903 3.960 -0.444 0.000 0.239 83 G HA3 0.210 4.090 3.960 -0.132 0.000 0.239 83 G C -1.894 172.860 174.900 -0.244 0.000 1.084 83 G CA 0.057 44.937 45.100 -0.366 0.000 0.784 83 G HN 0.791 8.820 8.290 -0.434 0.000 0.540 84 D N -1.344 118.883 120.400 -0.290 0.000 2.804 84 D HA -0.006 4.549 4.640 -0.142 0.000 0.308 84 D C -0.227 175.961 176.300 -0.187 0.000 1.371 84 D CA -1.944 51.939 54.000 -0.195 0.000 0.823 84 D CB -0.565 40.148 40.800 -0.146 0.000 1.126 84 D HN -0.770 7.304 8.370 -0.403 0.054 0.467 85 H N 0.714 119.510 119.070 -0.457 0.000 2.748 85 H HA -0.456 3.577 4.556 -0.871 0.000 0.322 85 H C -1.293 173.747 175.328 -0.480 0.000 1.208 85 H CA 1.679 57.381 56.048 -0.578 0.000 1.151 85 H CB -2.219 27.354 29.762 -0.314 0.000 1.505 85 H HN 0.213 8.273 8.280 -0.367 0.000 0.429 86 Y N -9.175 110.862 120.300 -0.440 0.000 4.841 86 Y HA -0.558 3.423 4.550 -0.949 0.000 0.242 86 Y C -1.121 174.574 175.900 -0.341 0.000 1.002 86 Y CA 1.275 59.083 58.100 -0.487 0.000 2.011 86 Y CB -3.653 34.757 38.460 -0.084 0.000 1.554 86 Y HN -0.296 7.486 8.280 -0.830 0.000 0.618 87 A N -2.090 120.601 122.820 -0.215 0.000 1.874 87 A HA -0.081 4.242 4.320 0.005 0.000 0.214 87 A C -0.326 177.178 177.584 -0.133 0.000 1.189 87 A CA 1.181 53.162 52.037 -0.094 0.000 0.615 87 A CB 0.783 19.745 19.000 -0.064 0.000 0.830 87 A HN -0.295 7.757 8.150 -0.282 -0.072 0.443 88 T N -3.384 110.986 114.554 -0.307 0.000 2.906 88 T HA 0.141 4.479 4.350 -0.019 0.000 0.295 88 T C -1.577 172.864 174.700 -0.433 0.000 1.061 88 T CA -0.984 61.001 62.100 -0.192 0.000 1.000 88 T CB 2.948 71.773 68.868 -0.072 0.000 1.103 88 T HN -0.403 8.003 8.240 -0.411 -0.413 0.486 89 F N 0.201 120.153 119.950 0.003 0.000 2.599 89 F HA 0.749 5.539 4.527 0.046 -0.235 0.311 89 F C -1.347 174.525 175.800 0.120 0.000 1.076 89 F CA -1.528 56.495 58.000 0.037 0.000 0.937 89 F CB 4.828 43.812 39.000 -0.026 0.000 1.282 89 F HN 0.168 8.610 8.300 0.237 0.000 0.460 90 S N 0.268 116.209 115.700 0.402 0.000 2.542 90 S HA 0.659 5.403 4.470 0.284 -0.104 0.293 90 S C -1.641 173.165 174.600 0.345 0.000 1.089 90 S CA -1.015 57.375 58.200 0.317 0.000 0.961 90 S CB 3.062 66.401 63.200 0.231 0.000 1.062 90 S HN 0.632 9.200 8.310 0.430 0.000 0.483 91 L N 3.857 125.227 121.223 0.245 0.000 2.380 91 L HA 0.274 4.735 4.340 -0.092 -0.176 0.273 91 L C -0.814 176.074 176.870 0.030 0.000 1.138 91 L CA -0.146 54.735 54.840 0.068 0.000 0.832 91 L CB 1.531 43.598 42.059 0.013 0.000 1.124 91 L HN 0.683 9.047 8.230 0.223 0.000 0.454 92 I N 3.476 124.032 120.570 -0.024 0.000 2.371 92 I HA 0.026 4.287 4.170 0.011 -0.084 0.290 92 I C -1.027 175.069 176.117 -0.035 0.000 1.028 92 I CA 0.248 61.540 61.300 -0.013 0.000 1.345 92 I CB 0.575 38.573 38.000 -0.003 0.000 1.407 92 I HN 0.603 8.753 8.210 -0.099 0.000 0.501 93 D N 7.201 127.586 120.400 -0.024 0.000 2.412 93 D HA 0.272 4.896 4.640 -0.027 0.000 0.224 93 D C -0.134 176.151 176.300 -0.026 0.000 1.093 93 D CA -1.720 52.266 54.000 -0.024 0.000 0.850 93 D CB 1.503 42.295 40.800 -0.014 0.000 1.046 93 D HN 0.527 8.886 8.370 -0.019 0.000 0.507 94 Q N 5.622 125.405 119.800 -0.028 0.000 2.482 94 Q HA -0.095 4.229 4.340 -0.028 0.000 0.209 94 Q C 1.056 177.043 176.000 -0.022 0.000 0.961 94 Q CA 1.777 57.564 55.803 -0.026 0.000 0.945 94 Q CB 0.213 28.935 28.738 -0.027 0.000 1.012 94 Q HN 0.591 8.843 8.270 -0.030 0.000 0.515 95 T N -3.375 111.168 114.554 -0.019 0.000 3.129 95 T HA -0.075 4.265 4.350 -0.015 0.000 0.251 95 T C -0.082 174.609 174.700 -0.015 0.000 1.117 95 T CA 0.409 62.500 62.100 -0.016 0.000 1.034 95 T CB 0.585 69.446 68.868 -0.012 0.000 0.968 95 T HN 0.089 8.579 8.240 -0.019 -0.261 0.526 96 c N 0.000 118.590 118.600 -0.017 0.000 2.653 96 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 96 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 96 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 96 c HN 0.000 8.155 8.230 -0.020 0.063 0.568