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 2k19_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGKLKWFSGG KERSNQAENI ITDLLDDLKT DLDNESLKKV LENYLEELKQ DATA SEQUENCE KSASVPLILS RMNLDISKAI RNDGVTLSDY QSKKLKELTS ISNIRYGY 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 M HA 0.000 4.486 4.480 0.010 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 G N 1.680 110.482 108.800 0.002 0.000 2.482 2 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.214 2 G HA3 -0.098 3.858 3.960 -0.006 0.000 0.214 2 G C -0.077 174.823 174.900 0.000 0.000 1.271 2 G CA -0.533 44.566 45.100 -0.002 0.000 0.944 2 G HN 0.372 8.665 8.290 0.005 0.000 0.568 3 K N 1.952 122.349 120.400 -0.005 0.000 3.165 3 K HA 0.152 4.474 4.320 0.005 0.000 0.259 3 K C -0.596 176.001 176.600 -0.005 0.000 1.282 3 K CA -0.485 55.800 56.287 -0.003 0.000 1.259 3 K CB -1.249 31.246 32.500 -0.009 0.000 1.546 3 K HN 0.274 8.517 8.250 -0.011 0.000 0.384 4 L N 0.962 122.187 121.223 0.003 0.000 2.461 4 L HA -0.079 4.250 4.340 -0.018 0.000 0.272 4 L C -0.742 176.150 176.870 0.037 0.000 1.197 4 L CA 0.912 55.756 54.840 0.007 0.000 0.836 4 L CB 0.555 42.624 42.059 0.016 0.000 1.105 4 L HN -0.303 7.842 8.230 0.007 0.088 0.477 5 K N 4.844 125.274 120.400 0.050 0.000 2.283 5 K HA 0.180 4.584 4.320 0.139 0.000 0.257 5 K C -1.818 174.912 176.600 0.216 0.000 1.066 5 K CA -1.334 55.030 56.287 0.128 0.000 0.891 5 K CB 1.766 34.335 32.500 0.116 0.000 1.438 5 K HN -0.128 8.129 8.250 0.012 0.000 0.464 6 W N 0.471 121.837 121.300 0.110 0.000 2.311 6 W HA 0.039 4.769 4.660 0.115 0.000 0.310 6 W C -1.751 174.941 176.519 0.288 0.000 1.274 6 W CA 0.290 57.719 57.345 0.139 0.000 1.215 6 W CB 0.115 29.624 29.460 0.082 0.000 1.227 6 W HN -0.088 8.337 8.180 0.408 0.000 0.523 7 F N 6.543 126.194 119.950 -0.498 0.000 2.588 7 F HA 0.185 4.536 4.527 -0.293 0.000 0.318 7 F C -0.603 174.804 175.800 -0.655 0.000 1.155 7 F CA -0.554 57.190 58.000 -0.427 0.000 0.967 7 F CB 3.675 42.558 39.000 -0.195 0.000 1.236 7 F HN 0.151 8.143 8.300 -0.514 0.000 0.455 8 S N 5.100 120.323 115.700 -0.794 0.000 2.336 8 S HA -0.131 3.933 4.470 -0.677 0.000 0.214 8 S C 0.443 174.850 174.600 -0.320 0.000 1.032 8 S CA 1.533 59.377 58.200 -0.592 0.000 1.001 8 S CB 0.233 63.160 63.200 -0.455 0.000 0.953 8 S HN 0.215 7.979 8.310 -0.910 0.000 0.430 9 G N -2.796 105.833 108.800 -0.285 0.000 2.684 9 G HA2 0.299 4.233 3.960 -0.044 0.000 0.290 9 G HA3 0.299 4.198 3.960 -0.102 0.000 0.290 9 G C -2.159 172.737 174.900 -0.006 0.000 1.425 9 G CA -0.548 44.490 45.100 -0.102 0.000 0.822 9 G HN -0.575 7.443 8.290 -0.453 0.000 0.482 10 G N -2.558 106.283 108.800 0.068 0.000 2.561 10 G HA2 0.323 4.344 3.960 0.100 0.000 0.310 10 G HA3 0.323 4.421 3.960 0.230 0.000 0.310 10 G C -1.174 173.764 174.900 0.064 0.000 1.292 10 G CA 0.079 45.252 45.100 0.122 0.000 0.811 10 G HN -0.305 8.006 8.290 0.037 0.000 0.482 11 K N -2.074 118.362 120.400 0.061 0.000 2.155 11 K HA -0.080 4.254 4.320 0.024 0.000 0.203 11 K C 0.171 176.785 176.600 0.022 0.000 1.052 11 K CA 0.896 57.202 56.287 0.032 0.000 0.948 11 K CB 0.191 32.708 32.500 0.028 0.000 0.728 11 K HN 0.015 8.315 8.250 0.083 0.000 0.448 12 E N 2.332 122.546 120.200 0.023 0.000 2.161 12 E HA -0.110 4.242 4.350 0.004 0.000 0.263 12 E C 0.556 177.162 176.600 0.010 0.000 1.185 12 E CA 0.139 56.544 56.400 0.009 0.000 0.938 12 E CB -0.478 29.219 29.700 -0.006 0.000 1.023 12 E HN 0.191 8.554 8.360 0.036 0.019 0.433 13 R N 3.946 124.450 120.500 0.007 0.000 2.115 13 R HA -0.270 4.072 4.340 0.005 0.000 0.226 13 R C 1.083 177.386 176.300 0.003 0.000 1.100 13 R CA 3.344 59.447 56.100 0.005 0.000 0.980 13 R CB -0.188 30.115 30.300 0.004 0.000 0.875 13 R HN -0.199 8.074 8.270 0.006 0.000 0.445 14 S N 1.376 117.077 115.700 0.003 0.000 2.355 14 S HA -0.246 4.228 4.470 0.006 0.000 0.222 14 S C 1.316 175.917 174.600 0.001 0.000 1.031 14 S CA 3.813 62.015 58.200 0.003 0.000 0.993 14 S CB -0.421 62.780 63.200 0.001 0.000 0.859 14 S HN 0.105 8.399 8.310 0.002 0.017 0.453 15 N N -0.520 118.177 118.700 -0.005 0.000 2.381 15 N HA -0.220 4.665 4.740 -0.010 -0.151 0.182 15 N C 1.589 177.096 175.510 -0.005 0.000 1.025 15 N CA 2.242 55.285 53.050 -0.011 0.000 0.888 15 N CB -0.170 38.301 38.487 -0.027 0.000 0.965 15 N HN 0.029 8.406 8.380 -0.006 0.000 0.438 16 Q N 1.214 121.015 119.800 0.001 0.000 2.002 16 Q HA -0.428 3.913 4.340 0.002 0.000 0.204 16 Q C 1.662 177.657 176.000 -0.009 0.000 0.988 16 Q CA 3.546 59.348 55.803 -0.002 0.000 0.843 16 Q CB -0.059 28.678 28.738 -0.002 0.000 0.908 16 Q HN -0.461 7.665 8.270 0.002 0.145 0.420 17 A N -1.030 121.787 122.820 -0.004 0.000 1.892 17 A HA -0.482 3.834 4.320 -0.007 0.000 0.218 17 A C 1.957 179.544 177.584 0.004 0.000 1.188 17 A CA 3.401 55.437 52.037 -0.001 0.000 0.631 17 A CB -0.806 18.198 19.000 0.007 0.000 0.822 17 A HN -0.568 7.582 8.150 -0.001 0.000 0.447 18 E N -2.274 117.930 120.200 0.008 0.000 2.097 18 E HA -0.503 3.861 4.350 0.023 0.000 0.196 18 E C 2.676 179.280 176.600 0.006 0.000 1.000 18 E CA 3.430 59.837 56.400 0.012 0.000 0.804 18 E CB -0.331 29.374 29.700 0.008 0.000 0.740 18 E HN -0.555 7.808 8.360 0.006 0.000 0.454 19 N N -1.227 117.467 118.700 -0.009 0.000 2.142 19 N HA -0.226 4.504 4.740 -0.016 0.000 0.186 19 N C 2.377 177.868 175.510 -0.030 0.000 1.023 19 N CA 2.634 55.667 53.050 -0.028 0.000 0.852 19 N CB -0.109 38.347 38.487 -0.052 0.000 0.998 19 N HN -0.541 7.744 8.380 -0.010 0.089 0.424 20 I N 0.555 121.111 120.570 -0.025 0.000 2.099 20 I HA -0.573 3.582 4.170 -0.025 0.000 0.239 20 I C 2.217 178.344 176.117 0.016 0.000 1.066 20 I CA 4.319 65.612 61.300 -0.013 0.000 1.324 20 I CB -0.121 37.871 38.000 -0.012 0.000 1.037 20 I HN -0.241 7.874 8.210 -0.022 0.082 0.401 21 I N -0.106 120.475 120.570 0.019 0.000 2.194 21 I HA -0.611 3.578 4.170 0.031 0.000 0.246 21 I C 1.810 177.954 176.117 0.046 0.000 1.093 21 I CA 4.251 65.570 61.300 0.032 0.000 1.355 21 I CB -0.669 37.352 38.000 0.035 0.000 1.046 21 I HN 0.057 8.274 8.210 0.012 0.000 0.413 22 T N -0.244 114.336 114.554 0.043 0.000 2.803 22 T HA -0.448 3.936 4.350 0.058 0.000 0.269 22 T C 1.463 176.210 174.700 0.078 0.000 1.052 22 T CA 4.276 66.410 62.100 0.058 0.000 1.136 22 T CB -0.936 67.965 68.868 0.055 0.000 0.864 22 T HN -0.464 7.788 8.240 0.031 0.007 0.467 23 D N 1.588 122.035 120.400 0.077 0.000 2.095 23 D HA -0.245 4.477 4.640 0.138 0.000 0.192 23 D C 2.485 178.847 176.300 0.105 0.000 0.990 23 D CA 3.358 57.420 54.000 0.104 0.000 0.836 23 D CB -0.016 40.840 40.800 0.093 0.000 0.979 23 D HN -0.341 7.907 8.370 0.054 0.154 0.447 24 L N -0.651 120.642 121.223 0.117 0.000 2.089 24 L HA -0.433 4.032 4.340 0.210 0.000 0.213 24 L C 2.435 179.370 176.870 0.108 0.000 1.079 24 L CA 2.693 57.622 54.840 0.148 0.000 0.758 24 L CB -0.315 41.823 42.059 0.132 0.000 0.891 24 L HN -0.606 7.688 8.230 0.106 0.000 0.433 25 L N -2.342 118.931 121.223 0.083 0.000 2.079 25 L HA -0.435 3.944 4.340 0.064 0.000 0.210 25 L C 2.327 179.236 176.870 0.065 0.000 1.081 25 L CA 3.023 57.904 54.840 0.068 0.000 0.752 25 L CB -1.666 40.430 42.059 0.061 0.000 0.896 25 L HN -0.418 7.843 8.230 0.080 0.017 0.433 26 D N -0.648 119.793 120.400 0.069 0.000 2.095 26 D HA -0.299 4.372 4.640 0.051 0.000 0.192 26 D C 2.768 179.093 176.300 0.042 0.000 0.990 26 D CA 3.166 57.200 54.000 0.056 0.000 0.836 26 D CB -0.089 40.750 40.800 0.065 0.000 0.979 26 D HN -0.173 8.126 8.370 0.080 0.119 0.447 27 D N -0.415 120.008 120.400 0.039 0.000 2.221 27 D HA -0.232 4.413 4.640 0.009 0.000 0.204 27 D C 1.635 177.971 176.300 0.060 0.000 0.982 27 D CA 2.663 56.682 54.000 0.030 0.000 0.857 27 D CB -0.225 40.577 40.800 0.003 0.000 0.934 27 D HN -0.628 7.768 8.370 0.044 0.000 0.475 28 L N -3.718 117.549 121.223 0.074 0.000 2.291 28 L HA -0.173 4.212 4.340 0.075 0.000 0.214 28 L C 0.715 177.613 176.870 0.048 0.000 1.120 28 L CA 1.021 55.902 54.840 0.068 0.000 0.799 28 L CB 0.171 42.271 42.059 0.068 0.000 0.925 28 L HN -0.011 8.150 8.230 0.079 0.117 0.446 29 K N 0.511 120.935 120.400 0.041 0.000 2.504 29 K HA -0.266 4.073 4.320 0.032 0.000 0.278 29 K C -0.182 176.434 176.600 0.027 0.000 1.025 29 K CA 1.102 57.408 56.287 0.032 0.000 1.093 29 K CB -0.116 32.400 32.500 0.027 0.000 0.873 29 K HN -0.472 7.631 8.250 0.044 0.174 0.483 30 T N -2.262 112.306 114.554 0.024 0.000 3.897 30 T HA -0.494 3.867 4.350 0.019 0.000 0.353 30 T C -0.590 174.124 174.700 0.023 0.000 0.758 30 T CA 0.847 62.959 62.100 0.020 0.000 1.883 30 T CB -1.374 67.503 68.868 0.016 0.000 1.849 30 T HN 0.085 8.340 8.240 0.024 0.000 0.791 31 D N -0.380 120.037 120.400 0.028 0.000 2.357 31 D HA -0.078 4.581 4.640 0.032 0.000 0.242 31 D C 0.344 176.660 176.300 0.026 0.000 1.153 31 D CA -0.155 53.864 54.000 0.032 0.000 0.918 31 D CB 1.310 42.135 40.800 0.043 0.000 1.181 31 D HN -0.374 7.995 8.370 0.030 0.019 0.435 32 L N 2.475 123.714 121.223 0.026 0.000 2.463 32 L HA 0.159 4.510 4.340 0.018 0.000 0.219 32 L C 0.310 177.192 176.870 0.020 0.000 1.088 32 L CA 0.782 55.634 54.840 0.021 0.000 0.849 32 L CB 0.323 42.393 42.059 0.019 0.000 1.012 32 L HN 0.116 8.364 8.230 0.030 0.000 0.468 33 D N 0.364 120.778 120.400 0.024 0.000 2.178 33 D HA -0.066 4.583 4.640 0.015 0.000 0.217 33 D C 0.480 176.790 176.300 0.017 0.000 0.992 33 D CA 1.459 55.471 54.000 0.019 0.000 0.895 33 D CB 0.971 41.783 40.800 0.021 0.000 1.031 33 D HN -0.545 8.201 8.370 0.030 -0.358 0.453 34 N N 0.755 119.467 118.700 0.021 0.000 2.434 34 N HA 0.055 4.803 4.740 0.013 0.000 0.272 34 N C -1.226 174.297 175.510 0.022 0.000 1.040 34 N CA 0.137 53.198 53.050 0.018 0.000 0.956 34 N CB 0.237 38.735 38.487 0.018 0.000 1.108 34 N HN 0.043 8.786 8.380 0.027 -0.346 0.481 35 E N 4.005 124.216 120.200 0.019 0.000 2.441 35 E HA 0.017 4.380 4.350 0.023 0.000 0.207 35 E C -0.245 176.367 176.600 0.021 0.000 0.803 35 E CA 0.969 57.381 56.400 0.020 0.000 1.240 35 E CB 1.544 31.254 29.700 0.017 0.000 1.233 35 E HN 0.463 8.833 8.360 0.016 0.000 0.590 36 S N 1.468 117.179 115.700 0.019 0.000 2.483 36 S HA 0.001 4.484 4.470 0.022 0.000 0.221 36 S C 1.926 176.541 174.600 0.023 0.000 1.030 36 S CA 1.269 59.482 58.200 0.020 0.000 0.925 36 S CB 0.359 63.570 63.200 0.017 0.000 0.795 36 S HN -0.029 8.291 8.310 0.016 0.000 0.511 37 L N 3.475 124.710 121.223 0.019 0.000 2.079 37 L HA -0.223 4.128 4.340 0.017 0.000 0.210 37 L C 1.299 178.183 176.870 0.024 0.000 1.081 37 L CA 2.560 57.410 54.840 0.017 0.000 0.752 37 L CB -1.376 40.687 42.059 0.007 0.000 0.896 37 L HN 0.262 8.502 8.230 0.016 0.000 0.433 38 K N -2.173 118.244 120.400 0.028 0.000 2.218 38 K HA -0.391 3.949 4.320 0.035 0.000 0.205 38 K C 1.506 178.134 176.600 0.047 0.000 1.046 38 K CA 3.877 60.186 56.287 0.036 0.000 0.933 38 K CB -0.765 31.757 32.500 0.037 0.000 0.728 38 K HN 0.430 8.681 8.250 0.026 0.014 0.454 39 K N -0.543 119.885 120.400 0.047 0.000 2.160 39 K HA -0.292 4.059 4.320 0.053 0.000 0.206 39 K C 1.923 178.580 176.600 0.094 0.000 1.047 39 K CA 2.910 59.232 56.287 0.059 0.000 0.930 39 K CB -0.688 31.842 32.500 0.050 0.000 0.720 39 K HN -0.395 7.720 8.250 0.039 0.158 0.450 40 V N 0.486 120.458 119.914 0.097 0.000 2.229 40 V HA -0.474 3.811 4.120 0.276 0.000 0.243 40 V C 1.823 178.022 176.094 0.175 0.000 1.042 40 V CA 3.774 66.168 62.300 0.156 0.000 1.000 40 V CB -0.038 31.804 31.823 0.031 0.000 0.637 40 V HN -0.031 8.065 8.190 0.064 0.132 0.446 41 L N -0.920 120.344 121.223 0.069 0.000 1.990 41 L HA -0.433 3.932 4.340 0.042 0.000 0.213 41 L C 2.484 179.418 176.870 0.106 0.000 1.072 41 L CA 3.932 58.810 54.840 0.064 0.000 0.755 41 L CB -0.978 41.102 42.059 0.034 0.000 0.889 41 L HN -0.386 7.866 8.230 0.037 0.000 0.432 42 E N -1.420 118.833 120.200 0.088 0.000 2.023 42 E HA -0.499 3.891 4.350 0.066 0.000 0.196 42 E C 2.557 179.208 176.600 0.085 0.000 1.003 42 E CA 3.329 59.774 56.400 0.075 0.000 0.809 42 E CB -0.422 29.313 29.700 0.057 0.000 0.755 42 E HN 0.310 8.716 8.360 0.076 0.000 0.449 43 N N -0.106 118.655 118.700 0.101 0.000 2.007 43 N HA -0.295 4.463 4.740 0.029 0.000 0.197 43 N C 2.468 178.015 175.510 0.061 0.000 1.050 43 N CA 3.003 56.092 53.050 0.066 0.000 0.856 43 N CB -0.298 38.227 38.487 0.063 0.000 1.050 43 N HN -0.306 8.033 8.380 0.111 0.107 0.423 44 Y N -0.602 119.702 120.300 0.007 0.000 2.151 44 Y HA -0.398 4.154 4.550 0.004 0.000 0.284 44 Y C 2.295 178.198 175.900 0.005 0.000 1.166 44 Y CA 3.640 61.743 58.100 0.005 0.000 1.163 44 Y CB -0.153 38.310 38.460 0.006 0.000 0.974 44 Y HN 0.160 8.698 8.280 0.431 0.000 0.511 45 L N -2.215 119.106 121.223 0.163 0.000 2.079 45 L HA -0.410 3.985 4.340 0.091 0.000 0.210 45 L C 1.429 178.330 176.870 0.052 0.000 1.081 45 L CA 3.133 58.027 54.840 0.091 0.000 0.752 45 L CB -0.158 41.944 42.059 0.072 0.000 0.896 45 L HN 0.385 8.609 8.230 0.184 0.116 0.433 46 E N -2.554 117.668 120.200 0.037 0.000 2.150 46 E HA -0.361 3.997 4.350 0.013 0.000 0.193 46 E C 1.988 178.585 176.600 -0.005 0.000 0.985 46 E CA 2.877 59.283 56.400 0.011 0.000 0.814 46 E CB -0.344 29.357 29.700 0.001 0.000 0.752 46 E HN -0.319 7.946 8.360 0.047 0.124 0.466 47 E N -1.377 118.812 120.200 -0.017 0.000 2.058 47 E HA -0.320 4.001 4.350 -0.048 0.000 0.194 47 E C 2.840 179.435 176.600 -0.009 0.000 0.997 47 E CA 2.677 59.056 56.400 -0.035 0.000 0.801 47 E CB -0.473 29.183 29.700 -0.072 0.000 0.746 47 E HN -0.515 7.705 8.360 -0.013 0.133 0.450 48 L N -3.324 117.907 121.223 0.013 0.000 2.189 48 L HA -0.295 4.053 4.340 0.013 0.000 0.214 48 L C 1.140 178.013 176.870 0.004 0.000 1.097 48 L CA 2.743 57.591 54.840 0.014 0.000 0.764 48 L CB -0.661 41.412 42.059 0.024 0.000 0.900 48 L HN -0.745 7.501 8.230 0.027 0.000 0.436 49 K N -5.493 114.908 120.400 0.002 0.000 2.097 49 K HA -0.223 4.096 4.320 -0.002 0.000 0.205 49 K C 0.747 177.343 176.600 -0.006 0.000 1.050 49 K CA 0.639 56.925 56.287 -0.002 0.000 0.938 49 K CB -0.316 32.183 32.500 -0.001 0.000 0.718 49 K HN -0.556 7.541 8.250 0.004 0.155 0.442 50 Q N -0.420 119.374 119.800 -0.009 0.000 2.354 50 Q HA -0.003 4.331 4.340 -0.010 0.000 0.244 50 Q C -0.079 175.915 176.000 -0.009 0.000 0.969 50 Q CA -0.385 55.411 55.803 -0.011 0.000 0.885 50 Q CB 0.513 29.240 28.738 -0.017 0.000 1.241 50 Q HN -0.337 7.798 8.270 -0.010 0.129 0.461 51 K N 0.329 120.724 120.400 -0.008 0.000 2.387 51 K HA 0.030 4.347 4.320 -0.005 0.000 0.198 51 K C 0.315 176.911 176.600 -0.006 0.000 1.022 51 K CA 0.866 57.149 56.287 -0.006 0.000 1.128 51 K CB -0.545 31.951 32.500 -0.006 0.000 0.853 51 K HN 0.332 8.577 8.250 -0.009 0.000 0.523 52 S N 0.979 116.674 115.700 -0.009 0.000 2.303 52 S HA -0.196 4.269 4.470 -0.007 0.000 0.207 52 S C 0.116 174.711 174.600 -0.008 0.000 1.025 52 S CA 1.451 59.645 58.200 -0.009 0.000 0.953 52 S CB 0.174 63.366 63.200 -0.014 0.000 0.932 52 S HN -0.070 8.147 8.310 -0.011 0.086 0.472 53 A N 2.146 124.959 122.820 -0.012 0.000 2.425 53 A HA 0.064 4.380 4.320 -0.006 0.000 0.249 53 A C -0.945 176.638 177.584 -0.000 0.000 1.084 53 A CA 0.021 52.053 52.037 -0.009 0.000 0.781 53 A CB 0.654 19.641 19.000 -0.021 0.000 1.019 53 A HN -0.136 8.003 8.150 -0.017 0.000 0.490 54 S N 0.379 116.083 115.700 0.007 0.000 2.580 54 S HA -0.044 4.431 4.470 0.009 0.000 0.274 54 S C 1.573 176.184 174.600 0.019 0.000 1.329 54 S CA -1.513 56.695 58.200 0.012 0.000 1.036 54 S CB 1.120 64.330 63.200 0.016 0.000 0.919 54 S HN -0.055 8.260 8.310 0.007 0.000 0.515 55 V N 5.525 125.450 119.914 0.018 0.000 2.231 55 V HA -0.230 3.907 4.120 0.028 0.000 0.248 55 V C -0.006 176.108 176.094 0.033 0.000 1.054 55 V CA 5.430 67.744 62.300 0.024 0.000 1.015 55 V CB -2.099 29.735 31.823 0.018 0.000 0.638 55 V HN 0.642 8.840 8.190 0.014 0.000 0.444 56 P HA -0.038 4.398 4.420 0.026 0.000 0.230 56 P C 1.030 178.351 177.300 0.036 0.000 1.158 56 P CA 2.232 65.349 63.100 0.029 0.000 0.769 56 P CB -0.463 31.252 31.700 0.025 0.000 0.807 57 L N -2.084 119.161 121.223 0.037 0.000 2.270 57 L HA -0.091 4.271 4.340 0.037 0.000 0.210 57 L C 0.761 177.664 176.870 0.055 0.000 1.104 57 L CA 2.360 57.222 54.840 0.038 0.000 0.804 57 L CB 0.087 42.163 42.059 0.027 0.000 0.937 57 L HN -0.900 7.159 8.230 0.032 0.190 0.450 58 I N -2.044 118.568 120.570 0.071 0.000 2.628 58 I HA -0.461 3.777 4.170 0.113 0.000 0.255 58 I C 1.792 178.047 176.117 0.231 0.000 1.119 58 I CA 3.501 64.879 61.300 0.129 0.000 1.448 58 I CB 0.220 38.274 38.000 0.090 0.000 1.133 58 I HN -0.545 7.572 8.210 0.058 0.128 0.438 59 L N -0.810 120.494 121.223 0.135 0.000 2.079 59 L HA -0.425 3.968 4.340 0.088 0.000 0.210 59 L C 1.921 178.816 176.870 0.040 0.000 1.081 59 L CA 3.361 58.249 54.840 0.079 0.000 0.752 59 L CB -0.580 41.499 42.059 0.033 0.000 0.896 59 L HN -0.107 8.181 8.230 0.096 0.000 0.433 60 S N -1.584 114.145 115.700 0.048 0.000 2.359 60 S HA -0.331 4.138 4.470 -0.002 0.000 0.224 60 S C 1.914 176.541 174.600 0.045 0.000 1.035 60 S CA 3.112 61.325 58.200 0.023 0.000 1.018 60 S CB -0.164 63.040 63.200 0.007 0.000 0.876 60 S HN -0.585 7.746 8.310 0.057 0.014 0.448 61 R N -0.027 120.542 120.500 0.116 0.000 2.148 61 R HA -0.198 4.201 4.340 0.097 0.000 0.223 61 R C 2.296 178.642 176.300 0.078 0.000 1.088 61 R CA 2.091 58.291 56.100 0.167 0.000 0.985 61 R CB -0.515 29.952 30.300 0.278 0.000 0.880 61 R HN -0.731 7.627 8.270 0.147 0.000 0.451 62 M N 0.822 120.355 119.600 -0.111 0.000 2.082 62 M HA -0.523 2.855 4.480 -1.836 0.000 0.258 62 M C 1.521 177.609 176.300 -0.352 0.000 1.071 62 M CA 4.494 59.337 55.300 -0.762 0.000 1.103 62 M CB -0.280 31.976 32.600 -0.573 0.000 1.307 62 M HN -0.094 8.123 8.290 0.088 0.126 0.409 63 N N -0.859 117.755 118.700 -0.142 0.000 2.094 63 N HA -0.315 4.395 4.740 -0.051 0.000 0.191 63 N C 2.658 178.211 175.510 0.071 0.000 1.023 63 N CA 3.199 56.243 53.050 -0.010 0.000 0.857 63 N CB -0.521 37.993 38.487 0.044 0.000 1.013 63 N HN -0.573 7.739 8.380 -0.113 0.000 0.426 64 L N -2.842 118.408 121.223 0.044 0.000 2.291 64 L HA -0.195 4.145 4.340 -0.001 0.000 0.214 64 L C 1.790 178.655 176.870 -0.008 0.000 1.120 64 L CA 2.611 57.459 54.840 0.014 0.000 0.799 64 L CB -0.455 41.608 42.059 0.007 0.000 0.925 64 L HN -0.676 7.486 8.230 0.030 0.085 0.446 65 D N 0.210 120.586 120.400 -0.040 0.000 2.202 65 D HA -0.125 4.530 4.640 0.025 0.000 0.214 65 D C 2.083 178.352 176.300 -0.050 0.000 0.967 65 D CA 2.916 56.900 54.000 -0.027 0.000 0.871 65 D CB 1.028 41.808 40.800 -0.033 0.000 1.020 65 D HN -0.413 7.717 8.370 -0.094 0.184 0.474 66 I N -0.270 120.238 120.570 -0.104 0.000 2.202 66 I HA -0.574 3.562 4.170 -0.058 0.000 0.242 66 I C 1.629 177.730 176.117 -0.027 0.000 1.091 66 I CA 4.082 65.340 61.300 -0.070 0.000 1.368 66 I CB -0.049 37.894 38.000 -0.095 0.000 1.058 66 I HN 0.373 8.480 8.210 -0.172 0.000 0.410 67 S N -0.839 114.860 115.700 -0.002 0.000 2.372 67 S HA -0.442 4.044 4.470 0.027 0.000 0.227 67 S C 2.219 176.812 174.600 -0.011 0.000 1.044 67 S CA 3.437 61.647 58.200 0.017 0.000 1.050 67 S CB -0.139 63.087 63.200 0.044 0.000 0.901 67 S HN -0.065 8.246 8.310 0.002 0.000 0.447 68 K N 0.793 121.181 120.400 -0.019 0.000 2.147 68 K HA -0.213 4.091 4.320 -0.026 0.000 0.205 68 K C 1.180 177.774 176.600 -0.011 0.000 1.049 68 K CA 2.789 59.064 56.287 -0.019 0.000 0.936 68 K CB -0.163 32.328 32.500 -0.016 0.000 0.722 68 K HN -0.583 7.656 8.250 -0.019 0.000 0.446 69 A N -2.441 120.374 122.820 -0.008 0.000 2.121 69 A HA -0.149 4.172 4.320 0.000 0.000 0.218 69 A C 1.495 179.075 177.584 -0.007 0.000 1.154 69 A CA 2.179 54.214 52.037 -0.004 0.000 0.679 69 A CB -0.816 18.182 19.000 -0.004 0.000 0.795 69 A HN -0.713 7.302 8.150 -0.011 0.128 0.458 70 I N -1.185 119.379 120.570 -0.010 0.000 2.060 70 I HA -0.585 3.578 4.170 -0.011 0.000 0.233 70 I C 1.821 177.933 176.117 -0.009 0.000 1.054 70 I CA 3.622 64.916 61.300 -0.010 0.000 1.318 70 I CB -0.308 37.686 38.000 -0.009 0.000 1.054 70 I HN -0.521 7.506 8.210 -0.011 0.177 0.395 71 R N -2.219 118.275 120.500 -0.010 0.000 2.159 71 R HA -0.303 4.032 4.340 -0.009 0.000 0.237 71 R C 1.866 178.161 176.300 -0.007 0.000 1.131 71 R CA 2.856 58.950 56.100 -0.010 0.000 0.982 71 R CB -1.097 29.195 30.300 -0.013 0.000 0.868 71 R HN -0.274 7.989 8.270 -0.012 0.000 0.453 72 N N 1.056 119.752 118.700 -0.006 0.000 1.997 72 N HA -0.164 4.574 4.740 -0.003 0.000 0.198 72 N C 0.825 176.334 175.510 -0.002 0.000 1.063 72 N CA 2.579 55.627 53.050 -0.003 0.000 0.860 72 N CB 0.342 38.829 38.487 -0.001 0.000 1.063 72 N HN -0.456 7.801 8.380 -0.007 0.119 0.424 73 D N -2.939 117.460 120.400 -0.001 0.000 2.491 73 D HA 0.151 4.791 4.640 0.001 0.000 0.228 73 D C -0.769 175.530 176.300 -0.002 0.000 1.183 73 D CA -0.264 53.736 54.000 0.000 0.000 0.827 73 D CB 0.061 40.862 40.800 0.002 0.000 0.989 73 D HN -0.640 7.730 8.370 -0.001 0.000 0.494 74 G N -0.776 108.022 108.800 -0.004 0.000 2.366 74 G HA2 -0.382 3.602 3.960 -0.006 0.000 0.299 74 G HA3 -0.382 3.576 3.960 -0.004 0.000 0.299 74 G C -0.152 174.744 174.900 -0.006 0.000 1.020 74 G CA 0.727 45.824 45.100 -0.005 0.000 1.026 74 G HN -0.499 7.579 8.290 -0.004 0.209 0.512 75 V N -1.599 118.310 119.914 -0.008 0.000 2.881 75 V HA -0.154 3.961 4.120 -0.009 0.000 0.303 75 V C -0.170 175.913 176.094 -0.018 0.000 1.070 75 V CA 0.427 62.720 62.300 -0.011 0.000 1.074 75 V CB 0.626 32.442 31.823 -0.012 0.000 1.012 75 V HN -0.213 7.877 8.190 -0.008 0.096 0.482 76 T N 5.897 120.436 114.554 -0.025 0.000 2.949 76 T HA 0.122 4.452 4.350 -0.034 0.000 0.300 76 T C -1.383 173.281 174.700 -0.060 0.000 0.988 76 T CA -0.499 61.580 62.100 -0.036 0.000 0.993 76 T CB 1.250 70.101 68.868 -0.029 0.000 0.984 76 T HN 0.271 8.498 8.240 -0.022 0.000 0.442 77 L N 6.607 127.782 121.223 -0.080 0.000 2.367 77 L HA 0.073 4.525 4.340 -0.143 -0.198 0.275 77 L C 0.693 177.449 176.870 -0.190 0.000 1.129 77 L CA -0.113 54.645 54.840 -0.137 0.000 0.839 77 L CB 0.260 42.242 42.059 -0.129 0.000 1.133 77 L HN 0.069 8.261 8.230 -0.064 0.000 0.453 78 S N 1.503 117.010 115.700 -0.322 0.000 2.617 78 S HA -0.109 4.246 4.470 -0.191 0.000 0.255 78 S C 0.744 175.115 174.600 -0.382 0.000 1.318 78 S CA -0.549 57.430 58.200 -0.367 0.000 0.978 78 S CB 1.660 64.540 63.200 -0.533 0.000 0.961 78 S HN -0.090 8.156 8.310 -0.370 -0.158 0.582 79 D N 1.230 121.500 120.400 -0.217 0.000 2.108 79 D HA -0.299 4.292 4.640 -0.081 0.000 0.190 79 D C 2.017 178.252 176.300 -0.108 0.000 0.995 79 D CA 3.996 57.940 54.000 -0.093 0.000 0.834 79 D CB -0.212 40.606 40.800 0.031 0.000 0.967 79 D HN 0.634 8.927 8.370 -0.127 0.000 0.446 80 Y N -3.106 117.195 120.300 0.003 0.000 2.207 80 Y HA -0.371 4.181 4.550 0.003 0.000 0.287 80 Y C 1.909 177.808 175.900 -0.001 0.000 1.156 80 Y CA 2.500 60.603 58.100 0.004 0.000 1.182 80 Y CB -1.666 36.802 38.460 0.013 0.000 0.979 80 Y HN -0.015 8.369 8.280 0.174 0.000 0.521 81 Q N 0.043 119.442 119.800 -0.668 0.000 1.948 81 Q HA -0.450 3.796 4.340 -0.156 0.000 0.205 81 Q C 2.597 178.494 176.000 -0.171 0.000 0.992 81 Q CA 3.373 58.954 55.803 -0.370 0.000 0.849 81 Q CB -0.771 27.676 28.738 -0.485 0.000 0.918 81 Q HN -0.016 7.304 8.270 -1.439 0.086 0.421 82 S N -0.936 114.657 115.700 -0.179 0.000 2.387 82 S HA -0.386 4.024 4.470 -0.100 0.000 0.230 82 S C 2.153 176.707 174.600 -0.076 0.000 1.035 82 S CA 3.101 61.236 58.200 -0.109 0.000 1.014 82 S CB -0.203 62.940 63.200 -0.095 0.000 0.836 82 S HN -0.027 8.137 8.310 -0.243 0.000 0.466 83 K N 0.241 120.607 120.400 -0.057 0.000 2.001 83 K HA -0.315 3.986 4.320 -0.031 0.000 0.208 83 K C 2.650 179.240 176.600 -0.018 0.000 1.048 83 K CA 3.081 59.354 56.287 -0.024 0.000 0.932 83 K CB 0.235 32.742 32.500 0.012 0.000 0.715 83 K HN -0.396 7.712 8.250 -0.074 0.098 0.437 84 K N -0.066 120.336 120.400 0.003 0.000 2.281 84 K HA -0.234 4.091 4.320 0.008 0.000 0.203 84 K C 2.663 179.248 176.600 -0.025 0.000 1.046 84 K CA 2.364 58.656 56.287 0.008 0.000 0.938 84 K CB -0.787 31.742 32.500 0.050 0.000 0.737 84 K HN 0.135 8.286 8.250 0.017 0.110 0.458 85 L N 0.009 121.203 121.223 -0.049 0.000 2.141 85 L HA -0.252 4.047 4.340 -0.069 0.000 0.209 85 L C 0.787 177.603 176.870 -0.090 0.000 1.094 85 L CA 2.709 57.504 54.840 -0.075 0.000 0.763 85 L CB 0.008 42.011 42.059 -0.092 0.000 0.908 85 L HN -0.251 7.785 8.230 -0.051 0.163 0.437 86 K N -4.117 116.234 120.400 -0.081 0.000 2.504 86 K HA -0.256 3.994 4.320 -0.117 0.000 0.195 86 K C 1.627 178.189 176.600 -0.064 0.000 1.036 86 K CA 1.914 58.149 56.287 -0.086 0.000 0.984 86 K CB -0.798 31.660 32.500 -0.070 0.000 0.788 86 K HN -0.466 7.619 8.250 -0.067 0.125 0.488 87 E N 0.164 120.334 120.200 -0.050 0.000 1.997 87 E HA -0.326 4.004 4.350 -0.034 0.000 0.201 87 E C 1.986 178.562 176.600 -0.040 0.000 1.011 87 E CA 2.762 59.139 56.400 -0.038 0.000 0.847 87 E CB -0.307 29.376 29.700 -0.029 0.000 0.787 87 E HN -0.599 7.528 8.360 -0.049 0.203 0.472 88 L N -6.402 114.797 121.223 -0.040 0.000 2.549 88 L HA -0.076 4.249 4.340 -0.025 0.000 0.230 88 L C 1.926 178.767 176.870 -0.048 0.000 1.162 88 L CA 1.970 56.788 54.840 -0.035 0.000 0.834 88 L CB -2.240 39.801 42.059 -0.029 0.000 0.947 88 L HN 0.149 8.355 8.230 -0.041 0.000 0.452 89 T N 2.673 117.184 114.554 -0.072 0.000 2.737 89 T HA -0.240 4.046 4.350 -0.107 0.000 0.265 89 T C 1.664 176.324 174.700 -0.066 0.000 1.038 89 T CA 4.572 66.614 62.100 -0.097 0.000 1.144 89 T CB -0.195 68.587 68.868 -0.144 0.000 0.866 89 T HN -0.484 7.604 8.240 -0.073 0.108 0.434 90 S N 0.902 116.572 115.700 -0.051 0.000 2.414 90 S HA -0.186 4.266 4.470 -0.030 0.000 0.227 90 S C 1.344 175.934 174.600 -0.017 0.000 1.022 90 S CA 2.525 60.706 58.200 -0.031 0.000 0.958 90 S CB 0.130 63.314 63.200 -0.028 0.000 0.797 90 S HN -0.737 7.541 8.310 -0.053 0.000 0.493 91 I N -0.038 120.521 120.570 -0.018 0.000 2.353 91 I HA -0.239 3.929 4.170 -0.004 0.000 0.248 91 I C 0.235 176.351 176.117 -0.001 0.000 1.119 91 I CA 1.474 62.769 61.300 -0.008 0.000 1.417 91 I CB 0.391 38.386 38.000 -0.009 0.000 1.078 91 I HN -0.881 7.294 8.210 -0.026 0.020 0.421 92 S N 0.175 115.871 115.700 -0.006 0.000 2.549 92 S HA -0.079 4.397 4.470 0.010 0.000 0.279 92 S C 0.179 174.788 174.600 0.016 0.000 1.321 92 S CA 0.231 58.432 58.200 0.003 0.000 1.054 92 S CB 0.744 63.938 63.200 -0.010 0.000 0.899 92 S HN -0.411 7.788 8.310 -0.018 0.100 0.497 93 N N 1.350 120.071 118.700 0.035 0.000 2.354 93 N HA -0.109 4.666 4.740 0.059 0.000 0.179 93 N C 0.574 176.145 175.510 0.102 0.000 1.021 93 N CA 1.715 54.804 53.050 0.065 0.000 0.887 93 N CB 0.201 38.730 38.487 0.069 0.000 0.974 93 N HN 0.348 8.748 8.380 0.033 0.000 0.437 94 I N 0.651 121.254 120.570 0.055 0.000 2.280 94 I HA -0.053 4.149 4.170 0.053 0.000 0.287 94 I C -1.188 174.876 176.117 -0.088 0.000 1.121 94 I CA -0.000 61.283 61.300 -0.028 0.000 1.798 94 I CB -2.359 35.587 38.000 -0.091 0.000 1.489 94 I HN -0.245 7.961 8.210 0.034 0.025 0.805 95 R N 4.625 125.136 120.500 0.017 0.000 2.206 95 R HA -0.017 4.309 4.340 -0.024 0.000 0.198 95 R C 1.605 177.935 176.300 0.050 0.000 0.986 95 R CA 1.010 57.121 56.100 0.019 0.000 1.029 95 R CB -0.371 29.957 30.300 0.047 0.000 0.966 95 R HN -0.226 8.074 8.270 0.137 0.053 0.487 96 Y N -0.147 120.186 120.300 0.055 0.000 2.293 96 Y HA -0.094 4.491 4.550 0.059 0.000 0.291 96 Y C 1.375 177.318 175.900 0.070 0.000 1.137 96 Y CA 1.330 59.464 58.100 0.056 0.000 1.202 96 Y CB -1.832 36.649 38.460 0.035 0.000 0.990 96 Y HN -0.124 8.341 8.280 0.308 0.000 0.537 97 G N -0.540 107.785 108.800 -0.792 0.000 2.469 97 G HA2 -0.312 3.387 3.960 -0.436 0.000 0.220 97 G HA3 -0.312 3.330 3.960 -0.531 0.000 0.220 97 G C -0.747 174.074 174.900 -0.131 0.000 1.136 97 G CA 0.727 45.532 45.100 -0.493 0.000 0.759 97 G HN 0.035 7.564 8.290 -1.241 0.017 0.562 98 Y N 0.000 120.204 120.300 -0.161 0.000 2.660 98 Y HA 0.000 4.501 4.550 -0.082 0.000 0.201 98 Y CA 0.000 58.050 58.100 -0.083 0.000 1.940 98 Y CB 0.000 38.420 38.460 -0.067 0.000 1.050 98 Y HN 0.000 8.288 8.280 0.043 0.018 0.758