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 2gvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEKYTTKYDN VNLDEILAND RLLNKYVQcL LEDDESNcTA DGKELKSVIP DATA SEQUENCE DALSNECAKC NEKQKEGTKK VLKHLINHKP DVWAQLKAKY DPDGTYSKKY DATA SEQUENCE EDREKELHQ 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 E HA 0.000 4.358 4.350 0.013 0.000 0.291 1 E C 0.000 176.583 176.600 -0.028 0.000 1.382 1 E CA 0.000 56.400 56.400 0.001 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 E N 1.983 122.163 120.200 -0.034 0.000 2.392 2 E HA 0.120 4.365 4.350 -0.175 0.000 0.256 2 E C -0.610 175.844 176.600 -0.243 0.000 1.145 2 E CA -0.026 56.281 56.400 -0.156 0.000 0.929 2 E CB 0.825 30.440 29.700 -0.141 0.000 0.998 2 E HN -0.014 8.355 8.360 0.014 0.000 0.442 3 K N 1.004 121.100 120.400 -0.507 0.000 2.477 3 K HA 0.183 4.384 4.320 -0.198 0.000 0.255 3 K C -1.313 174.831 176.600 -0.760 0.000 0.952 3 K CA -0.781 55.255 56.287 -0.418 0.000 0.826 3 K CB 1.482 33.879 32.500 -0.173 0.000 1.331 3 K HN 0.310 8.208 8.250 -0.587 0.000 0.437 4 Y N -0.088 120.222 120.300 0.017 0.000 2.677 4 Y HA 0.325 4.869 4.550 -0.009 0.000 0.334 4 Y C -0.308 175.590 175.900 -0.003 0.000 1.154 4 Y CA -1.500 56.598 58.100 -0.004 0.000 1.070 4 Y CB 2.116 40.562 38.460 -0.024 0.000 1.294 4 Y HN -0.113 8.198 8.280 0.052 0.000 0.475 5 T N -0.306 114.338 114.554 0.149 0.000 2.900 5 T HA -0.069 4.318 4.350 0.061 0.000 0.307 5 T C 0.548 175.278 174.700 0.051 0.000 1.065 5 T CA -0.145 61.996 62.100 0.068 0.000 1.105 5 T CB 0.670 69.558 68.868 0.034 0.000 0.979 5 T HN -0.067 8.285 8.240 0.186 0.000 0.544 6 T N 5.754 120.346 114.554 0.064 0.000 4.104 6 T HA -0.031 4.433 4.350 0.191 0.000 0.285 6 T C -1.056 173.693 174.700 0.082 0.000 1.346 6 T CA 0.678 62.846 62.100 0.113 0.000 1.158 6 T CB -1.448 67.485 68.868 0.109 0.000 1.290 6 T HN 0.339 8.613 8.240 0.056 0.000 0.975 7 K N 2.715 123.097 120.400 -0.029 0.000 2.501 7 K HA 0.797 5.397 4.320 0.057 -0.246 0.252 7 K C -2.008 174.389 176.600 -0.337 0.000 0.934 7 K CA -1.798 54.443 56.287 -0.076 0.000 0.797 7 K CB 2.759 35.205 32.500 -0.089 0.000 1.270 7 K HN -0.379 7.731 8.250 -0.156 0.047 0.431 8 Y N 3.635 123.947 120.300 0.020 0.000 2.287 8 Y HA -0.020 4.535 4.550 0.008 0.000 0.325 8 Y C -1.412 174.497 175.900 0.015 0.000 1.139 8 Y CA 0.576 58.687 58.100 0.018 0.000 1.167 8 Y CB 1.727 40.206 38.460 0.032 0.000 1.158 8 Y HN -0.224 8.145 8.280 0.148 0.000 0.434 9 D N 3.124 123.584 120.400 0.100 0.000 2.704 9 D HA -0.360 4.300 4.640 0.034 0.000 0.232 9 D C -0.640 175.693 176.300 0.054 0.000 1.183 9 D CA 1.078 55.117 54.000 0.066 0.000 0.647 9 D CB -0.465 40.380 40.800 0.075 0.000 1.013 9 D HN 0.439 8.837 8.370 0.047 0.000 0.415 10 N N -2.395 116.327 118.700 0.037 0.000 2.727 10 N HA -0.303 4.449 4.740 0.019 0.000 0.251 10 N C -2.202 173.331 175.510 0.038 0.000 1.040 10 N CA 0.859 53.925 53.050 0.027 0.000 0.712 10 N CB -0.218 38.278 38.487 0.015 0.000 0.912 10 N HN 0.148 8.543 8.380 0.024 0.000 0.545 11 V N -1.475 118.478 119.914 0.064 0.000 2.841 11 V HA 0.210 4.349 4.120 0.032 0.000 0.310 11 V C -1.495 174.647 176.094 0.079 0.000 1.090 11 V CA -1.144 61.196 62.300 0.066 0.000 0.930 11 V CB 4.038 35.917 31.823 0.095 0.000 1.014 11 V HN -0.548 7.689 8.190 0.079 0.000 0.425 12 N N 1.954 120.679 118.700 0.042 0.000 2.647 12 N HA 0.496 5.442 4.740 0.080 -0.158 0.266 12 N C 1.153 176.663 175.510 0.001 0.000 1.373 12 N CA -1.329 51.745 53.050 0.039 0.000 0.807 12 N CB 3.731 42.227 38.487 0.015 0.000 1.513 12 N HN -0.154 8.233 8.380 0.012 0.000 0.505 13 L N 1.347 122.571 121.223 0.002 0.000 2.081 13 L HA -0.418 3.886 4.340 -0.059 0.000 0.212 13 L C 0.897 177.711 176.870 -0.094 0.000 1.080 13 L CA 3.372 58.187 54.840 -0.042 0.000 0.754 13 L CB 0.040 42.088 42.059 -0.018 0.000 0.893 13 L HN 0.805 9.053 8.230 0.028 0.000 0.433 14 D N -3.056 117.298 120.400 -0.075 0.000 2.182 14 D HA -0.377 4.185 4.640 -0.129 0.000 0.201 14 D C 2.367 178.598 176.300 -0.116 0.000 0.986 14 D CA 3.585 57.526 54.000 -0.097 0.000 0.847 14 D CB -0.386 40.380 40.800 -0.058 0.000 0.942 14 D HN 0.024 8.368 8.370 -0.044 0.000 0.467 15 E N -1.065 119.075 120.200 -0.099 0.000 2.158 15 E HA -0.129 4.160 4.350 -0.102 0.000 0.191 15 E C 2.045 178.549 176.600 -0.159 0.000 0.982 15 E CA 1.814 58.150 56.400 -0.107 0.000 0.823 15 E CB -0.204 29.452 29.700 -0.073 0.000 0.766 15 E HN -0.582 7.604 8.360 -0.077 0.128 0.468 16 I N -0.879 119.573 120.570 -0.197 0.000 2.099 16 I HA -0.415 3.544 4.170 -0.353 0.000 0.239 16 I C 1.883 177.846 176.117 -0.255 0.000 1.066 16 I CA 3.034 64.159 61.300 -0.292 0.000 1.324 16 I CB -0.426 37.374 38.000 -0.334 0.000 1.037 16 I HN -0.680 7.316 8.210 -0.163 0.116 0.401 17 L N -5.957 115.114 121.223 -0.253 0.000 2.109 17 L HA -0.217 4.000 4.340 -0.205 0.000 0.207 17 L C 1.756 178.468 176.870 -0.262 0.000 1.086 17 L CA 2.273 56.946 54.840 -0.279 0.000 0.760 17 L CB -0.722 41.028 42.059 -0.516 0.000 0.910 17 L HN -0.780 7.298 8.230 -0.254 0.000 0.437 18 A N -4.067 118.615 122.820 -0.231 0.000 2.066 18 A HA -0.171 4.021 4.320 -0.214 0.000 0.218 18 A C -0.009 177.481 177.584 -0.157 0.000 1.157 18 A CA 1.219 53.144 52.037 -0.187 0.000 0.670 18 A CB 0.528 19.446 19.000 -0.137 0.000 0.804 18 A HN -0.630 7.386 8.150 -0.223 0.000 0.453 19 N N -0.144 118.467 118.700 -0.148 0.000 2.898 19 N HA 0.112 4.795 4.740 -0.095 0.000 0.245 19 N C -0.577 174.865 175.510 -0.113 0.000 1.185 19 N CA -1.419 51.562 53.050 -0.115 0.000 0.879 19 N CB -0.166 38.261 38.487 -0.101 0.000 1.157 19 N HN -0.356 7.893 8.380 -0.168 0.030 0.503 20 D N 4.669 125.014 120.400 -0.091 0.000 2.228 20 D HA -0.352 4.249 4.640 -0.064 0.000 0.203 20 D C 1.461 177.741 176.300 -0.034 0.000 0.988 20 D CA 3.335 57.300 54.000 -0.057 0.000 0.864 20 D CB -0.129 40.654 40.800 -0.029 0.000 0.928 20 D HN 0.389 8.702 8.370 -0.096 0.000 0.469 21 R N -0.800 119.681 120.500 -0.032 0.000 2.105 21 R HA -0.246 4.095 4.340 0.003 0.000 0.239 21 R C 2.856 179.151 176.300 -0.007 0.000 1.135 21 R CA 2.556 58.649 56.100 -0.012 0.000 0.967 21 R CB -0.437 29.856 30.300 -0.011 0.000 0.861 21 R HN -0.636 7.680 8.270 -0.042 -0.071 0.442 22 L N -1.400 119.793 121.223 -0.051 0.000 2.044 22 L HA -0.265 4.085 4.340 0.016 0.000 0.205 22 L C 1.995 178.804 176.870 -0.101 0.000 1.075 22 L CA 2.467 57.255 54.840 -0.086 0.000 0.747 22 L CB -0.225 41.696 42.059 -0.231 0.000 0.903 22 L HN -0.304 7.879 8.230 -0.077 0.000 0.435 23 L N -0.839 120.300 121.223 -0.141 0.000 2.012 23 L HA -0.447 3.773 4.340 -0.201 0.000 0.210 23 L C 1.989 178.894 176.870 0.059 0.000 1.073 23 L CA 2.953 57.740 54.840 -0.089 0.000 0.748 23 L CB -1.249 40.767 42.059 -0.072 0.000 0.891 23 L HN -0.155 7.938 8.230 -0.148 0.048 0.431 24 N N -2.087 116.646 118.700 0.055 0.000 2.149 24 N HA -0.400 4.384 4.740 0.073 0.000 0.188 24 N C 2.264 177.835 175.510 0.102 0.000 1.019 24 N CA 3.788 56.882 53.050 0.073 0.000 0.857 24 N CB -0.265 38.251 38.487 0.049 0.000 0.997 24 N HN 0.250 8.538 8.380 0.022 0.106 0.426 25 K N 0.519 121.004 120.400 0.141 0.000 2.057 25 K HA -0.225 4.151 4.320 0.093 0.000 0.206 25 K C 2.443 179.154 176.600 0.186 0.000 1.050 25 K CA 2.983 59.364 56.287 0.156 0.000 0.935 25 K CB -0.129 32.480 32.500 0.181 0.000 0.715 25 K HN -0.654 7.656 8.250 0.140 0.023 0.439 26 Y N -3.393 116.912 120.300 0.009 0.000 2.224 26 Y HA -0.226 4.329 4.550 0.009 0.000 0.289 26 Y C 2.335 178.248 175.900 0.022 0.000 1.146 26 Y CA 2.418 60.526 58.100 0.013 0.000 1.182 26 Y CB 0.023 38.491 38.460 0.014 0.000 0.983 26 Y HN -0.636 7.881 8.280 0.524 0.077 0.524 27 V N -5.534 114.486 119.914 0.178 0.000 2.591 27 V HA -0.249 3.926 4.120 0.091 0.000 0.249 27 V C 1.688 177.815 176.094 0.056 0.000 1.053 27 V CA 2.258 64.617 62.300 0.100 0.000 1.068 27 V CB -0.626 31.252 31.823 0.091 0.000 0.689 27 V HN -0.074 8.235 8.190 0.198 0.000 0.462 28 Q N 1.227 121.060 119.800 0.056 0.000 2.197 28 Q HA -0.409 3.947 4.340 0.026 0.000 0.207 28 Q C 1.968 177.979 176.000 0.018 0.000 0.984 28 Q CA 3.360 59.182 55.803 0.032 0.000 0.869 28 Q CB -0.408 28.350 28.738 0.033 0.000 0.906 28 Q HN -0.265 8.052 8.270 0.078 0.000 0.426 29 c N -2.366 116.243 118.600 0.015 0.000 2.398 29 c HA -0.236 4.331 4.570 -0.006 0.000 0.279 29 c C 1.145 175.248 174.090 0.022 0.000 1.250 29 c CA 2.223 58.556 56.329 0.005 0.000 1.786 29 c CB -1.633 40.871 42.510 -0.010 0.000 2.018 29 c HN -0.264 7.957 8.230 0.023 0.023 0.494 30 L N -7.424 113.813 121.223 0.024 0.000 3.039 30 L HA 0.331 4.696 4.340 0.042 0.000 0.269 30 L C 0.376 177.245 176.870 -0.003 0.000 1.169 30 L CA 0.038 54.894 54.840 0.027 0.000 0.986 30 L CB -0.132 41.960 42.059 0.056 0.000 1.377 30 L HN -0.247 7.961 8.230 0.019 0.034 0.575 31 L N -1.731 119.487 121.223 -0.008 0.000 2.127 31 L HA 0.067 4.388 4.340 -0.032 0.000 0.203 31 L C 0.473 177.340 176.870 -0.005 0.000 1.080 31 L CA 1.765 56.596 54.840 -0.015 0.000 0.768 31 L CB 0.820 42.874 42.059 -0.008 0.000 0.924 31 L HN -0.572 7.557 8.230 0.002 0.102 0.444 32 E N -0.686 119.516 120.200 0.003 0.000 2.342 32 E HA 0.043 4.394 4.350 0.002 0.000 0.257 32 E C -0.160 176.443 176.600 0.004 0.000 1.150 32 E CA -0.231 56.171 56.400 0.004 0.000 0.926 32 E CB 0.785 30.488 29.700 0.006 0.000 1.074 32 E HN -0.586 7.778 8.360 0.006 0.000 0.449 33 D N -1.372 119.030 120.400 0.003 0.000 2.378 33 D HA -0.109 4.534 4.640 0.005 0.000 0.227 33 D C -0.852 175.450 176.300 0.004 0.000 1.012 33 D CA 1.114 55.116 54.000 0.004 0.000 0.905 33 D CB 0.131 40.933 40.800 0.002 0.000 0.895 33 D HN 0.286 8.658 8.370 0.003 0.000 0.532 34 D N -2.930 117.472 120.400 0.004 0.000 2.552 34 D HA 0.202 4.844 4.640 0.002 0.000 0.239 34 D C -1.563 174.738 176.300 0.002 0.000 1.139 34 D CA -0.765 53.236 54.000 0.002 0.000 0.914 34 D CB 3.429 44.230 40.800 0.000 0.000 1.461 34 D HN -0.454 7.820 8.370 0.004 0.099 0.462 35 E N -1.361 118.838 120.200 -0.002 0.000 2.714 35 E HA 0.089 4.436 4.350 -0.005 0.000 0.219 35 E C 0.603 177.193 176.600 -0.016 0.000 0.979 35 E CA 0.452 56.848 56.400 -0.006 0.000 1.092 35 E CB 0.188 29.887 29.700 -0.002 0.000 1.049 35 E HN 0.249 8.607 8.360 -0.002 0.000 0.487 36 S N 1.194 116.885 115.700 -0.014 0.000 2.465 36 S HA -0.289 4.167 4.470 -0.022 0.000 0.241 36 S C 0.074 174.657 174.600 -0.027 0.000 1.000 36 S CA 2.230 60.418 58.200 -0.019 0.000 0.964 36 S CB -0.181 63.012 63.200 -0.013 0.000 0.763 36 S HN -0.021 8.283 8.310 -0.009 0.000 0.512 37 N N -1.299 117.385 118.700 -0.026 0.000 2.457 37 N HA -0.045 4.680 4.740 -0.026 0.000 0.180 37 N C -0.563 174.904 175.510 -0.071 0.000 1.050 37 N CA 0.434 53.465 53.050 -0.032 0.000 0.906 37 N CB 0.082 38.562 38.487 -0.012 0.000 0.968 37 N HN -0.308 7.998 8.380 -0.019 0.063 0.445 38 c N 2.388 120.938 118.600 -0.084 0.000 2.677 38 c HA -0.110 4.358 4.570 -0.171 0.000 0.398 38 c C -0.253 173.718 174.090 -0.199 0.000 1.378 38 c CA 0.474 56.719 56.329 -0.139 0.000 1.543 38 c CB -2.387 40.068 42.510 -0.092 0.000 2.356 38 c HN -0.563 7.581 8.230 -0.058 0.051 0.609 39 T N 5.831 120.178 114.554 -0.345 0.000 2.795 39 T HA -0.067 4.146 4.350 -0.228 0.000 0.314 39 T C 1.245 175.754 174.700 -0.319 0.000 1.069 39 T CA -0.398 61.481 62.100 -0.369 0.000 1.071 39 T CB 0.853 69.342 68.868 -0.632 0.000 0.988 39 T HN -0.219 7.748 8.240 -0.455 0.000 0.543 40 A N 1.650 124.320 122.820 -0.251 0.000 1.908 40 A HA -0.211 3.999 4.320 -0.185 0.000 0.218 40 A C 1.376 178.787 177.584 -0.289 0.000 1.181 40 A CA 3.060 54.952 52.037 -0.241 0.000 0.627 40 A CB -0.285 18.567 19.000 -0.247 0.000 0.818 40 A HN 0.384 8.408 8.150 -0.211 0.000 0.445 41 D N -3.305 116.906 120.400 -0.315 0.000 2.277 41 D HA -0.080 4.447 4.640 -0.189 0.000 0.209 41 D C 1.746 177.957 176.300 -0.147 0.000 0.970 41 D CA 1.821 55.703 54.000 -0.196 0.000 0.874 41 D CB 0.359 41.109 40.800 -0.085 0.000 0.982 41 D HN 0.320 8.508 8.370 -0.302 0.000 0.504 42 G N -0.183 108.326 108.800 -0.485 0.000 2.440 42 G HA2 -0.385 3.396 3.960 -0.298 0.000 0.218 42 G HA3 -0.385 2.791 3.960 -1.306 0.000 0.218 42 G C 0.897 175.655 174.900 -0.236 0.000 1.154 42 G CA 2.088 46.792 45.100 -0.660 0.000 0.767 42 G HN 0.150 8.032 8.290 -0.679 0.000 0.552 43 K N 0.311 120.584 120.400 -0.211 0.000 2.147 43 K HA -0.238 4.041 4.320 -0.069 0.000 0.205 43 K C 1.769 178.346 176.600 -0.038 0.000 1.049 43 K CA 2.478 58.707 56.287 -0.097 0.000 0.936 43 K CB -0.274 32.168 32.500 -0.096 0.000 0.722 43 K HN 0.203 8.283 8.250 -0.284 0.000 0.446 44 E N 0.244 120.422 120.200 -0.037 0.000 2.051 44 E HA -0.195 4.161 4.350 0.009 0.000 0.189 44 E C 1.748 178.373 176.600 0.041 0.000 0.979 44 E CA 1.641 58.044 56.400 0.005 0.000 0.803 44 E CB -0.280 29.424 29.700 0.006 0.000 0.761 44 E HN -0.746 7.443 8.360 -0.075 0.125 0.451 45 L N 0.516 121.776 121.223 0.062 0.000 1.989 45 L HA -0.345 4.056 4.340 0.101 0.000 0.211 45 L C 1.541 178.486 176.870 0.125 0.000 1.071 45 L CA 3.590 58.496 54.840 0.110 0.000 0.749 45 L CB 0.041 42.205 42.059 0.174 0.000 0.890 45 L HN 0.158 8.413 8.230 0.041 0.000 0.431 46 K N -3.186 117.289 120.400 0.125 0.000 2.211 46 K HA -0.342 4.112 4.320 0.224 0.000 0.203 46 K C 2.339 179.046 176.600 0.178 0.000 1.050 46 K CA 2.883 59.276 56.287 0.177 0.000 0.945 46 K CB -0.954 31.637 32.500 0.152 0.000 0.732 46 K HN 0.217 8.522 8.250 0.091 0.000 0.451 47 S N -1.460 114.297 115.700 0.095 0.000 2.436 47 S HA -0.156 4.336 4.470 0.037 0.000 0.228 47 S C 1.189 175.808 174.600 0.031 0.000 1.014 47 S CA 2.356 60.584 58.200 0.047 0.000 0.950 47 S CB -0.106 63.108 63.200 0.022 0.000 0.784 47 S HN -0.815 7.393 8.310 0.074 0.147 0.504 48 V N 1.779 121.726 119.914 0.054 0.000 3.235 48 V HA -0.134 3.997 4.120 0.018 0.000 0.259 48 V C 0.720 176.856 176.094 0.069 0.000 1.133 48 V CA 0.704 63.030 62.300 0.044 0.000 1.128 48 V CB -0.057 31.792 31.823 0.042 0.000 0.757 48 V HN -0.531 7.700 8.190 0.068 0.000 0.469 49 I N 1.168 121.819 120.570 0.135 0.000 2.151 49 I HA -0.366 3.899 4.170 0.159 0.000 0.243 49 I C -0.448 175.784 176.117 0.191 0.000 1.080 49 I CA 5.951 67.377 61.300 0.210 0.000 1.339 49 I CB -2.491 35.717 38.000 0.346 0.000 1.039 49 I HN -0.374 7.828 8.210 0.152 0.099 0.409 50 P HA -0.116 4.328 4.420 0.040 0.000 0.225 50 P C 0.799 178.055 177.300 -0.073 0.000 1.156 50 P CA 2.205 65.251 63.100 -0.090 0.000 0.787 50 P CB -0.409 30.997 31.700 -0.491 0.000 0.802 51 D N -0.698 119.674 120.400 -0.047 0.000 2.178 51 D HA -0.255 4.345 4.640 -0.067 0.000 0.202 51 D C 1.524 177.802 176.300 -0.038 0.000 0.974 51 D CA 3.696 57.669 54.000 -0.046 0.000 0.841 51 D CB -0.430 40.354 40.800 -0.027 0.000 0.953 51 D HN -0.721 7.498 8.370 -0.024 0.137 0.478 52 A N -2.318 120.497 122.820 -0.008 0.000 2.225 52 A HA -0.098 4.202 4.320 -0.019 0.009 0.215 52 A C 1.555 179.118 177.584 -0.036 0.000 1.164 52 A CA 2.492 54.524 52.037 -0.009 0.000 0.710 52 A CB -0.582 18.428 19.000 0.017 0.000 0.780 52 A HN -0.297 7.849 8.150 0.019 0.016 0.473 53 L N -4.518 116.655 121.223 -0.084 0.000 2.577 53 L HA 0.062 4.239 4.340 -0.271 0.000 0.225 53 L C 1.537 178.196 176.870 -0.352 0.000 1.053 53 L CA 1.771 56.449 54.840 -0.270 0.000 0.866 53 L CB 0.352 42.249 42.059 -0.269 0.000 1.132 53 L HN -0.237 7.757 8.230 -0.060 0.199 0.486 54 S N 0.266 115.842 115.700 -0.206 0.000 2.395 54 S HA -0.082 4.278 4.470 -0.184 0.000 0.225 54 S C 0.865 175.399 174.600 -0.110 0.000 1.027 54 S CA 2.541 60.647 58.200 -0.157 0.000 0.965 54 S CB 0.904 64.039 63.200 -0.109 0.000 0.812 54 S HN 0.176 8.396 8.310 -0.150 0.000 0.482 55 N N -2.351 116.297 118.700 -0.087 0.000 2.381 55 N HA 0.073 4.780 4.740 -0.055 0.000 0.257 55 N C -0.790 174.692 175.510 -0.046 0.000 1.409 55 N CA 0.170 53.186 53.050 -0.057 0.000 0.836 55 N CB 0.769 39.230 38.487 -0.043 0.000 1.384 55 N HN -0.222 8.105 8.380 -0.087 0.000 0.490 56 E N -2.449 117.719 120.200 -0.053 0.000 2.494 56 E HA -0.431 4.099 4.350 -0.035 -0.200 0.249 56 E C -1.129 175.458 176.600 -0.023 0.000 1.184 56 E CA 1.186 57.565 56.400 -0.034 0.000 0.727 56 E CB -2.421 27.265 29.700 -0.024 0.000 1.281 56 E HN 0.238 8.552 8.360 -0.077 0.000 0.405 57 C N -4.210 115.076 119.300 -0.023 0.000 4.331 57 C HA -0.366 4.085 4.460 -0.015 0.000 0.293 57 C C 1.374 176.355 174.990 -0.015 0.000 1.436 57 C CA 0.721 59.730 59.018 -0.015 0.000 1.993 57 C CB -2.393 25.343 27.740 -0.007 0.000 1.266 57 C HN 0.110 8.198 8.230 -0.032 0.123 0.795 58 A N 0.780 123.589 122.820 -0.018 0.000 2.019 58 A HA -0.358 3.953 4.320 -0.014 0.000 0.219 58 A C 1.170 178.745 177.584 -0.015 0.000 1.164 58 A CA 3.076 55.104 52.037 -0.016 0.000 0.644 58 A CB -0.076 18.914 19.000 -0.017 0.000 0.805 58 A HN 0.231 8.218 8.150 -0.022 0.150 0.449 59 K N -4.028 116.363 120.400 -0.016 0.000 2.432 59 K HA -0.073 4.238 4.320 -0.016 0.000 0.196 59 K C -0.266 176.325 176.600 -0.014 0.000 1.038 59 K CA -0.114 56.164 56.287 -0.015 0.000 0.986 59 K CB -0.998 31.492 32.500 -0.016 0.000 0.782 59 K HN 0.052 8.271 8.250 -0.018 0.021 0.485 60 C N -0.696 118.597 119.300 -0.011 0.000 2.563 60 C HA -0.049 4.408 4.460 -0.006 0.000 0.358 60 C C -1.293 173.689 174.990 -0.012 0.000 1.336 60 C CA 0.489 59.502 59.018 -0.008 0.000 2.454 60 C CB 1.255 28.994 27.740 -0.002 0.000 2.448 60 C HN -0.238 7.802 8.230 -0.011 0.183 0.670 61 N N -0.270 118.423 118.700 -0.012 0.000 2.513 61 N HA -0.058 4.667 4.740 -0.024 0.000 0.274 61 N C 1.086 176.592 175.510 -0.007 0.000 1.189 61 N CA -0.698 52.342 53.050 -0.017 0.000 0.975 61 N CB 1.177 39.649 38.487 -0.025 0.000 1.157 61 N HN -0.087 8.290 8.380 -0.005 0.000 0.465 62 E N 0.769 120.964 120.200 -0.009 0.000 2.171 62 E HA -0.428 3.920 4.350 -0.003 0.000 0.197 62 E C 1.240 177.843 176.600 0.005 0.000 0.997 62 E CA 3.317 59.715 56.400 -0.003 0.000 0.810 62 E CB -0.565 29.132 29.700 -0.005 0.000 0.738 62 E HN 0.705 9.056 8.360 -0.015 0.000 0.467 63 K N -1.663 118.743 120.400 0.011 0.000 2.057 63 K HA -0.221 4.111 4.320 0.019 0.000 0.206 63 K C 2.920 179.537 176.600 0.028 0.000 1.050 63 K CA 2.441 58.741 56.287 0.022 0.000 0.935 63 K CB -1.069 31.451 32.500 0.034 0.000 0.715 63 K HN 0.283 8.509 8.250 0.006 0.028 0.439 64 Q N -0.630 119.187 119.800 0.028 0.000 2.049 64 Q HA -0.210 4.155 4.340 0.041 0.000 0.198 64 Q C 2.399 178.411 176.000 0.020 0.000 0.971 64 Q CA 2.633 58.455 55.803 0.031 0.000 0.833 64 Q CB -0.376 28.381 28.738 0.031 0.000 0.896 64 Q HN -0.519 7.765 8.270 0.023 0.000 0.434 65 K N -0.067 120.339 120.400 0.011 0.000 2.044 65 K HA -0.357 3.964 4.320 0.001 0.000 0.210 65 K C 3.038 179.639 176.600 0.001 0.000 1.049 65 K CA 3.795 60.083 56.287 0.003 0.000 0.927 65 K CB -0.186 32.313 32.500 -0.002 0.000 0.713 65 K HN -0.111 8.145 8.250 0.009 0.000 0.443 66 E N -1.821 118.382 120.200 0.005 0.000 2.076 66 E HA -0.198 4.152 4.350 -0.001 0.000 0.190 66 E C 2.450 179.055 176.600 0.009 0.000 0.979 66 E CA 2.166 58.569 56.400 0.005 0.000 0.807 66 E CB 0.004 29.709 29.700 0.007 0.000 0.761 66 E HN -0.202 8.162 8.360 0.007 0.000 0.454 67 G N -0.640 108.170 108.800 0.016 0.000 2.511 67 G HA2 -0.301 3.668 3.960 0.015 0.000 0.216 67 G HA3 -0.301 3.757 3.960 0.028 -0.081 0.216 67 G C 1.241 176.155 174.900 0.023 0.000 1.218 67 G CA 2.573 47.685 45.100 0.020 0.000 0.788 67 G HN 0.176 8.373 8.290 0.018 0.103 0.560 68 T N 0.750 115.321 114.554 0.029 0.000 2.833 68 T HA -0.320 4.060 4.350 0.050 0.000 0.269 68 T C 1.786 176.486 174.700 0.001 0.000 1.054 68 T CA 4.071 66.192 62.100 0.036 0.000 1.135 68 T CB -0.708 68.194 68.868 0.057 0.000 0.869 68 T HN -0.089 8.169 8.240 0.030 0.000 0.466 69 K N 2.090 122.476 120.400 -0.023 0.000 2.026 69 K HA -0.302 3.940 4.320 -0.130 0.000 0.208 69 K C 2.081 178.644 176.600 -0.062 0.000 1.048 69 K CA 3.056 59.300 56.287 -0.072 0.000 0.929 69 K CB -0.037 32.429 32.500 -0.055 0.000 0.713 69 K HN -0.444 7.790 8.250 -0.008 0.010 0.439 70 K N -1.620 118.782 120.400 0.003 0.000 2.057 70 K HA -0.198 4.151 4.320 0.047 0.000 0.206 70 K C 2.782 179.496 176.600 0.190 0.000 1.050 70 K CA 2.843 59.180 56.287 0.083 0.000 0.935 70 K CB -0.239 32.329 32.500 0.113 0.000 0.715 70 K HN -0.286 7.968 8.250 0.007 0.000 0.439 71 V N 2.019 121.989 119.914 0.093 0.000 2.343 71 V HA -0.345 3.815 4.120 0.066 0.000 0.247 71 V C 1.938 178.072 176.094 0.067 0.000 1.051 71 V CA 3.851 66.195 62.300 0.073 0.000 1.036 71 V CB -0.766 31.070 31.823 0.021 0.000 0.654 71 V HN 0.251 8.468 8.190 0.044 0.000 0.451 72 L N -0.643 120.570 121.223 -0.016 0.000 2.021 72 L HA -0.491 3.793 4.340 -0.093 0.000 0.215 72 L C 1.102 177.829 176.870 -0.238 0.000 1.074 72 L CA 4.103 58.854 54.840 -0.149 0.000 0.760 72 L CB -0.367 41.538 42.059 -0.257 0.000 0.889 72 L HN 0.299 8.519 8.230 -0.017 0.000 0.433 73 K N -2.220 118.082 120.400 -0.163 0.000 2.062 73 K HA -0.244 3.944 4.320 -0.221 0.000 0.205 73 K C 2.156 178.663 176.600 -0.155 0.000 1.051 73 K CA 2.190 58.363 56.287 -0.191 0.000 0.941 73 K CB -0.605 31.776 32.500 -0.199 0.000 0.719 73 K HN -0.563 7.621 8.250 -0.110 0.000 0.440 74 H N 0.866 119.906 119.070 -0.051 0.000 2.321 74 H HA -0.230 4.411 4.556 0.142 0.000 0.300 74 H C 2.545 177.919 175.328 0.078 0.000 1.087 74 H CA 4.041 60.141 56.048 0.087 0.000 1.319 74 H CB -0.070 29.753 29.762 0.103 0.000 1.379 74 H HN -0.680 7.719 8.280 0.198 0.000 0.501 75 L N -0.830 120.469 121.223 0.127 0.000 2.017 75 L HA -0.362 4.068 4.340 0.149 0.000 0.208 75 L C 1.640 178.501 176.870 -0.015 0.000 1.073 75 L CA 3.455 58.347 54.840 0.086 0.000 0.745 75 L CB -0.844 41.276 42.059 0.102 0.000 0.894 75 L HN 0.452 8.752 8.230 0.116 0.000 0.432 76 I N -1.480 118.907 120.570 -0.305 0.000 2.361 76 I HA -0.501 3.414 4.170 -0.425 0.000 0.251 76 I C 1.295 177.277 176.117 -0.224 0.000 1.133 76 I CA 2.920 63.916 61.300 -0.507 0.000 1.413 76 I CB -0.705 36.681 38.000 -1.025 0.000 1.073 76 I HN -0.191 7.788 8.210 -0.384 0.000 0.424 77 N N -1.753 116.821 118.700 -0.211 0.000 2.300 77 N HA -0.245 4.358 4.740 -0.228 0.000 0.179 77 N C 1.469 176.783 175.510 -0.326 0.000 1.016 77 N CA 2.605 55.480 53.050 -0.292 0.000 0.876 77 N CB 0.739 38.972 38.487 -0.424 0.000 0.979 77 N HN -0.597 7.583 8.380 -0.196 0.082 0.432 78 H N -4.385 114.691 119.070 0.010 0.000 2.750 78 H HA 0.185 4.756 4.556 0.025 0.000 0.263 78 H C -0.144 175.210 175.328 0.044 0.000 0.964 78 H CA 1.310 57.376 56.048 0.030 0.000 1.205 78 H CB 2.085 31.871 29.762 0.040 0.000 1.454 78 H HN 0.112 8.401 8.280 0.015 0.000 0.503 79 K N -0.242 120.254 120.400 0.160 0.000 3.163 79 K HA 0.665 5.061 4.320 0.126 0.000 0.186 79 K C -1.662 175.045 176.600 0.177 0.000 1.111 79 K CA -3.048 53.329 56.287 0.149 0.000 0.918 79 K CB 0.575 33.166 32.500 0.152 0.000 1.059 79 K HN 0.174 8.406 8.250 0.140 0.102 0.558 80 P HA 0.029 4.678 4.420 0.246 -0.081 0.216 80 P C 0.649 178.066 177.300 0.194 0.000 1.153 80 P CA 2.306 65.513 63.100 0.179 0.000 0.848 80 P CB 0.099 31.858 31.700 0.097 0.000 0.787 81 D N -3.221 117.253 120.400 0.123 0.000 2.144 81 D HA -0.225 4.458 4.640 0.072 0.000 0.199 81 D C 1.781 178.124 176.300 0.073 0.000 0.984 81 D CA 3.201 57.251 54.000 0.084 0.000 0.834 81 D CB -0.540 40.295 40.800 0.059 0.000 0.955 81 D HN 0.327 8.760 8.370 0.104 0.000 0.465 82 V N -0.889 119.084 119.914 0.098 0.000 2.535 82 V HA -0.165 3.971 4.120 0.027 0.000 0.246 82 V C 1.644 177.786 176.094 0.080 0.000 1.045 82 V CA 2.150 64.493 62.300 0.072 0.000 1.058 82 V CB -0.146 31.727 31.823 0.082 0.000 0.689 82 V HN -0.814 7.450 8.190 0.122 0.000 0.461 83 W N 1.537 122.839 121.300 0.002 0.000 2.321 83 W HA -0.535 4.118 4.660 -0.011 0.000 0.306 83 W C 0.787 177.297 176.519 -0.014 0.000 1.217 83 W CA 3.760 61.105 57.345 0.001 0.000 1.257 83 W CB 0.035 29.513 29.460 0.030 0.000 1.145 83 W HN 0.550 8.820 8.180 0.327 0.107 0.509 84 A N -2.994 119.683 122.820 -0.238 0.000 2.032 84 A HA -0.507 3.536 4.320 -0.460 0.000 0.221 84 A C 2.346 179.741 177.584 -0.315 0.000 1.165 84 A CA 2.840 54.692 52.037 -0.307 0.000 0.645 84 A CB -0.713 18.237 19.000 -0.084 0.000 0.807 84 A HN -0.293 7.892 8.150 0.060 0.000 0.453 85 Q N -2.486 117.171 119.800 -0.239 0.000 2.137 85 Q HA -0.237 4.004 4.340 -0.165 0.000 0.198 85 Q C 2.246 178.070 176.000 -0.294 0.000 0.960 85 Q CA 2.397 58.080 55.803 -0.199 0.000 0.847 85 Q CB -0.242 28.428 28.738 -0.113 0.000 0.915 85 Q HN -0.389 7.620 8.270 -0.176 0.155 0.448 86 L N 1.205 122.174 121.223 -0.423 0.000 1.955 86 L HA -0.351 3.587 4.340 -0.669 0.000 0.213 86 L C 1.214 177.681 176.870 -0.672 0.000 1.072 86 L CA 3.344 57.803 54.840 -0.635 0.000 0.755 86 L CB -0.600 41.121 42.059 -0.562 0.000 0.888 86 L HN -0.676 7.243 8.230 -0.373 0.087 0.432 87 K N -2.770 117.086 120.400 -0.906 0.000 2.209 87 K HA -0.255 3.819 4.320 -0.410 0.000 0.204 87 K C 2.408 178.827 176.600 -0.303 0.000 1.048 87 K CA 2.841 58.740 56.287 -0.647 0.000 0.940 87 K CB -0.978 30.994 32.500 -0.880 0.000 0.729 87 K HN 0.072 7.520 8.250 -1.336 0.000 0.451 88 A N 0.108 122.759 122.820 -0.282 0.000 1.873 88 A HA -0.250 3.989 4.320 -0.136 0.000 0.215 88 A C 1.327 178.875 177.584 -0.060 0.000 1.186 88 A CA 2.868 54.815 52.037 -0.150 0.000 0.616 88 A CB -0.640 18.277 19.000 -0.139 0.000 0.823 88 A HN -0.446 7.444 8.150 -0.374 0.036 0.442 89 K N -2.274 118.108 120.400 -0.029 0.000 2.103 89 K HA -0.245 4.115 4.320 0.068 0.000 0.204 89 K C 2.106 178.860 176.600 0.256 0.000 1.052 89 K CA 2.494 58.843 56.287 0.104 0.000 0.945 89 K CB 0.252 32.827 32.500 0.126 0.000 0.722 89 K HN -0.761 7.422 8.250 -0.111 0.000 0.443 90 Y N -5.337 114.942 120.300 -0.035 0.000 2.517 90 Y HA -0.032 4.554 4.550 0.061 0.000 0.281 90 Y C -0.261 175.705 175.900 0.110 0.000 1.125 90 Y CA 0.254 58.379 58.100 0.043 0.000 1.283 90 Y CB 0.893 39.385 38.460 0.053 0.000 1.042 90 Y HN -0.172 8.223 8.280 0.193 0.000 0.547 91 D N -2.762 117.727 120.400 0.149 0.000 2.823 91 D HA 0.425 5.078 4.640 0.022 0.000 0.255 91 D C -1.934 174.304 176.300 -0.104 0.000 1.257 91 D CA -2.597 51.388 54.000 -0.025 0.000 0.803 91 D CB 0.757 41.450 40.800 -0.178 0.000 1.384 91 D HN -0.367 7.952 8.370 0.078 0.097 0.541 92 P HA 0.131 4.611 4.420 -0.058 -0.095 0.234 92 P C -0.554 176.700 177.300 -0.076 0.000 1.167 92 P CA 1.201 64.269 63.100 -0.053 0.000 0.763 92 P CB 0.249 31.938 31.700 -0.018 0.000 0.835 93 D N -4.050 116.281 120.400 -0.115 0.000 2.433 93 D HA 0.113 4.703 4.640 -0.083 0.000 0.211 93 D C 0.374 176.578 176.300 -0.160 0.000 1.114 93 D CA 0.195 54.126 54.000 -0.116 0.000 0.837 93 D CB 1.164 41.908 40.800 -0.093 0.000 0.984 93 D HN -0.680 7.670 8.370 -0.150 -0.069 0.505 94 G N 0.922 109.588 108.800 -0.223 0.000 2.203 94 G HA2 -0.359 3.518 3.960 -0.246 0.000 0.263 94 G HA3 -0.359 3.506 3.960 -0.160 0.000 0.263 94 G C 1.188 175.918 174.900 -0.283 0.000 1.012 94 G CA 1.020 45.980 45.100 -0.232 0.000 0.749 94 G HN -0.087 8.011 8.290 -0.235 0.051 0.512 95 T N 1.372 115.674 114.554 -0.419 0.000 2.915 95 T HA -0.296 3.965 4.350 -0.147 0.000 0.269 95 T C -0.551 174.025 174.700 -0.206 0.000 1.071 95 T CA 3.297 65.218 62.100 -0.299 0.000 1.132 95 T CB 0.213 68.941 68.868 -0.233 0.000 0.878 95 T HN -0.286 7.816 8.240 -0.520 -0.174 0.479 96 Y N -6.794 113.534 120.300 0.047 0.000 2.438 96 Y HA 0.333 4.924 4.550 0.068 0.000 0.274 96 Y C 1.636 177.581 175.900 0.076 0.000 1.085 96 Y CA -0.983 57.168 58.100 0.085 0.000 1.199 96 Y CB 0.416 38.954 38.460 0.131 0.000 1.317 96 Y HN -0.344 7.593 8.280 -1.135 -0.338 0.545 97 S N 3.022 118.751 115.700 0.049 0.000 2.399 97 S HA -0.262 4.276 4.470 0.113 0.000 0.231 97 S C 1.464 175.812 174.600 -0.420 0.000 1.022 97 S CA 3.725 61.910 58.200 -0.024 0.000 0.983 97 S CB -0.463 62.810 63.200 0.123 0.000 0.803 97 S HN 0.584 9.190 8.310 -0.255 -0.449 0.480 98 K N 0.958 121.217 120.400 -0.235 0.000 2.280 98 K HA -0.243 3.979 4.320 -0.164 0.000 0.202 98 K C 1.914 178.380 176.600 -0.223 0.000 1.047 98 K CA 2.581 58.752 56.287 -0.193 0.000 0.942 98 K CB -0.471 31.963 32.500 -0.111 0.000 0.739 98 K HN -0.591 7.534 8.250 -0.177 0.019 0.457 99 K N -3.506 116.764 120.400 -0.216 0.000 2.211 99 K HA -0.285 4.035 4.320 -0.000 0.000 0.204 99 K C 1.371 177.973 176.600 0.004 0.000 1.047 99 K CA 2.281 58.546 56.287 -0.037 0.000 0.935 99 K CB 0.060 32.657 32.500 0.161 0.000 0.728 99 K HN -0.391 7.588 8.250 -0.200 0.152 0.452 100 Y N -9.697 110.631 120.300 0.047 0.000 2.437 100 Y HA 0.331 4.866 4.550 -0.025 0.000 0.266 100 Y C 1.057 176.925 175.900 -0.054 0.000 1.077 100 Y CA -1.445 56.645 58.100 -0.016 0.000 1.235 100 Y CB 1.010 39.446 38.460 -0.040 0.000 1.303 100 Y HN -0.878 6.707 8.280 -1.118 0.024 0.536 101 E N 3.677 123.676 120.200 -0.336 0.000 2.171 101 E HA -0.511 3.772 4.350 -0.112 0.000 0.197 101 E C 0.666 177.232 176.600 -0.056 0.000 0.997 101 E CA 3.583 59.918 56.400 -0.109 0.000 0.810 101 E CB -0.399 29.323 29.700 0.036 0.000 0.738 101 E HN -0.534 7.370 8.360 -0.761 0.000 0.467 102 D N -1.010 119.351 120.400 -0.065 0.000 2.265 102 D HA -0.245 4.375 4.640 -0.033 0.000 0.208 102 D C 1.666 177.947 176.300 -0.032 0.000 0.977 102 D CA 2.388 56.364 54.000 -0.039 0.000 0.871 102 D CB -0.116 40.663 40.800 -0.036 0.000 0.925 102 D HN -0.620 7.666 8.370 -0.103 0.022 0.485 103 R N -1.889 118.591 120.500 -0.033 0.000 2.193 103 R HA -0.162 4.158 4.340 -0.034 0.000 0.229 103 R C 1.297 177.565 176.300 -0.053 0.000 1.110 103 R CA 1.547 57.623 56.100 -0.041 0.000 0.988 103 R CB 0.020 30.293 30.300 -0.046 0.000 0.871 103 R HN -0.586 7.609 8.270 -0.032 0.056 0.458 104 E N -4.029 116.141 120.200 -0.051 0.000 2.475 104 E HA 0.118 4.440 4.350 -0.046 0.000 0.205 104 E C -0.475 176.114 176.600 -0.019 0.000 0.822 104 E CA -0.209 56.166 56.400 -0.043 0.000 1.240 104 E CB 2.444 32.110 29.700 -0.057 0.000 1.222 104 E HN -0.226 7.957 8.360 -0.048 0.148 0.581 105 K N 0.337 120.733 120.400 -0.006 0.000 3.490 105 K HA -0.344 3.991 4.320 0.024 0.000 0.273 105 K C -0.123 176.488 176.600 0.019 0.000 0.916 105 K CA 0.693 56.983 56.287 0.006 0.000 0.718 105 K CB -1.249 31.241 32.500 -0.018 0.000 1.477 105 K HN 0.277 8.521 8.250 -0.011 0.000 0.452 106 E N -3.645 116.585 120.200 0.050 0.000 2.338 106 E HA -0.200 4.181 4.350 0.052 0.000 0.197 106 E C 0.635 177.279 176.600 0.074 0.000 1.007 106 E CA 1.415 57.853 56.400 0.063 0.000 0.849 106 E CB -0.361 29.387 29.700 0.080 0.000 0.774 106 E HN 0.256 8.656 8.360 0.067 0.000 0.506 107 L N 1.975 123.236 121.223 0.062 0.000 2.574 107 L HA -0.065 4.317 4.340 0.070 0.000 0.281 107 L C -0.265 176.644 176.870 0.065 0.000 1.212 107 L CA -0.064 54.811 54.840 0.058 0.000 1.082 107 L CB -2.663 39.415 42.059 0.031 0.000 1.362 107 L HN -0.485 7.735 8.230 0.057 0.045 0.451 108 H N 3.857 122.930 119.070 0.005 0.000 3.001 108 H HA -0.199 4.357 4.556 0.001 0.000 0.334 108 H C -0.067 175.260 175.328 -0.002 0.000 1.034 108 H CA 0.772 56.821 56.048 0.001 0.000 1.420 108 H CB 1.468 31.231 29.762 0.002 0.000 1.405 108 H HN -0.497 7.899 8.280 0.192 0.000 0.593 109 Q N 0.000 119.747 119.800 -0.089 0.000 2.315 109 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 109 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 109 Q CB 0.000 28.685 28.738 -0.089 0.000 1.108 109 Q HN 0.000 7.987 8.270 -0.471 0.000 0.481