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 1b64_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVAKSSILL DVKPWDDETD MAKLEECVRS IQADGLVWGS SKLVPVGYGI DATA SEQUENCE KKLQIQCVVE DDKVGTDMLE EQITAFEDYV QSMDVAAFNK I 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 4.463 4.480 -0.029 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 L N 2.399 123.608 121.223 -0.023 0.000 1.929 2 L HA -0.149 4.182 4.340 -0.016 0.000 0.229 2 L C 0.156 177.014 176.870 -0.020 0.000 1.086 2 L CA 1.975 56.803 54.840 -0.020 0.000 0.798 2 L CB 0.361 42.407 42.059 -0.021 0.000 0.898 2 L HN -0.074 8.140 8.230 -0.026 0.000 0.436 3 V N -2.145 117.754 119.914 -0.024 0.000 2.445 3 V HA 0.088 4.196 4.120 -0.020 0.000 0.283 3 V C -1.115 174.963 176.094 -0.028 0.000 1.014 3 V CA -0.836 61.450 62.300 -0.023 0.000 0.852 3 V CB 0.438 32.249 31.823 -0.020 0.000 1.021 3 V HN -0.376 7.798 8.190 -0.028 0.000 0.435 4 A N 5.025 127.829 122.820 -0.027 0.000 2.261 4 A HA -0.290 4.014 4.320 -0.028 0.000 0.282 4 A C -1.901 175.658 177.584 -0.041 0.000 1.403 4 A CA 1.513 53.532 52.037 -0.030 0.000 0.753 4 A CB -1.056 17.928 19.000 -0.026 0.000 1.125 4 A HN 0.244 8.380 8.150 -0.023 0.000 0.358 5 K N -3.047 117.325 120.400 -0.046 0.000 2.409 5 K HA 0.649 5.104 4.320 -0.069 -0.177 0.252 5 K C -0.721 175.837 176.600 -0.071 0.000 1.036 5 K CA -1.672 54.578 56.287 -0.061 0.000 0.871 5 K CB 4.229 36.694 32.500 -0.058 0.000 1.374 5 K HN -0.499 7.727 8.250 -0.040 0.000 0.459 6 S N -1.115 114.528 115.700 -0.095 0.000 2.615 6 S HA 0.375 4.887 4.470 -0.090 -0.096 0.269 6 S C -2.644 171.874 174.600 -0.138 0.000 1.161 6 S CA -1.081 57.050 58.200 -0.115 0.000 0.817 6 S CB 2.839 65.954 63.200 -0.142 0.000 1.131 6 S HN 0.684 8.930 8.310 -0.106 0.000 0.467 7 S N 2.097 117.709 115.700 -0.145 0.000 2.519 7 S HA 0.661 5.225 4.470 -0.137 -0.175 0.309 7 S C -1.641 172.839 174.600 -0.200 0.000 1.100 7 S CA -1.606 56.511 58.200 -0.139 0.000 1.059 7 S CB 1.539 64.691 63.200 -0.081 0.000 1.008 7 S HN -0.053 8.095 8.310 -0.139 0.078 0.478 8 I N 5.996 126.440 120.570 -0.210 0.000 2.468 8 I HA 0.196 4.210 4.170 -0.261 0.000 0.285 8 I C -2.065 174.001 176.117 -0.085 0.000 1.039 8 I CA -0.551 60.596 61.300 -0.254 0.000 1.074 8 I CB 3.494 41.196 38.000 -0.497 0.000 1.228 8 I HN 0.013 8.121 8.210 -0.170 0.000 0.436 9 L N 7.994 129.204 121.223 -0.022 0.000 2.292 9 L HA 0.481 4.988 4.340 0.050 -0.137 0.284 9 L C -1.906 175.007 176.870 0.071 0.000 1.065 9 L CA -0.608 54.253 54.840 0.036 0.000 0.806 9 L CB 1.784 43.862 42.059 0.032 0.000 1.175 9 L HN 0.104 8.320 8.230 -0.024 0.000 0.431 10 L N 5.842 127.119 121.223 0.090 0.000 2.322 10 L HA 0.364 4.764 4.340 0.100 0.000 0.269 10 L C -2.013 174.898 176.870 0.069 0.000 1.012 10 L CA -0.554 54.344 54.840 0.097 0.000 0.815 10 L CB 4.135 46.270 42.059 0.126 0.000 1.295 10 L HN 0.758 9.049 8.230 0.101 0.000 0.438 11 D N 1.022 121.454 120.400 0.053 0.000 2.855 11 D HA 0.293 5.070 4.640 0.027 -0.121 0.241 11 D C -2.171 174.137 176.300 0.014 0.000 1.277 11 D CA -0.374 53.643 54.000 0.029 0.000 0.918 11 D CB 3.744 44.557 40.800 0.023 0.000 1.462 11 D HN -0.252 8.153 8.370 0.058 0.000 0.559 12 V N 3.921 123.836 119.914 0.001 0.000 2.823 12 V HA 0.243 4.346 4.120 -0.028 0.000 0.312 12 V C -1.846 174.225 176.094 -0.037 0.000 1.072 12 V CA -2.155 60.133 62.300 -0.020 0.000 0.937 12 V CB 4.038 35.855 31.823 -0.010 0.000 1.013 12 V HN 0.119 8.187 8.190 0.002 0.123 0.430 13 K N 4.133 124.489 120.400 -0.073 0.000 2.206 13 K HA 0.610 4.902 4.320 -0.046 0.000 0.264 13 K C -2.422 174.110 176.600 -0.113 0.000 0.967 13 K CA -3.646 52.593 56.287 -0.080 0.000 0.844 13 K CB 2.994 35.443 32.500 -0.085 0.000 1.099 13 K HN -0.139 8.051 8.250 -0.099 0.000 0.441 14 P HA 0.480 5.101 4.420 -0.019 -0.212 0.278 14 P C -0.194 177.125 177.300 0.031 0.000 1.238 14 P CA -0.871 62.225 63.100 -0.007 0.000 0.794 14 P CB 0.975 32.696 31.700 0.037 0.000 0.955 15 W N 1.841 123.143 121.300 0.003 0.000 2.331 15 W HA -0.425 4.233 4.660 -0.003 0.000 0.291 15 W C -0.351 176.154 176.519 -0.024 0.000 1.214 15 W CA 2.233 59.568 57.345 -0.018 0.000 1.228 15 W CB 0.537 29.966 29.460 -0.052 0.000 1.135 15 W HN 0.512 8.704 8.180 0.177 0.095 0.537 16 D N -7.012 113.522 120.400 0.223 0.000 2.804 16 D HA 0.043 4.755 4.640 0.120 0.000 0.309 16 D C -0.805 175.536 176.300 0.069 0.000 1.311 16 D CA -0.418 53.657 54.000 0.124 0.000 0.765 16 D CB 1.053 41.908 40.800 0.091 0.000 1.293 16 D HN -0.905 7.567 8.370 0.185 0.009 0.434 17 D N -0.282 120.145 120.400 0.045 0.000 2.221 17 D HA -0.329 4.399 4.640 0.021 -0.075 0.204 17 D C 0.473 176.782 176.300 0.015 0.000 0.982 17 D CA 2.972 56.987 54.000 0.026 0.000 0.857 17 D CB 0.055 40.870 40.800 0.025 0.000 0.934 17 D HN 0.218 8.616 8.370 0.047 0.000 0.475 18 E N -2.817 117.388 120.200 0.009 0.000 2.118 18 E HA -0.253 4.089 4.350 -0.013 0.000 0.195 18 E C 0.823 177.414 176.600 -0.016 0.000 0.992 18 E CA 1.167 57.558 56.400 -0.016 0.000 0.804 18 E CB -0.500 29.174 29.700 -0.044 0.000 0.741 18 E HN -0.176 8.165 8.360 0.016 0.028 0.458 19 T N 4.014 118.572 114.554 0.006 0.000 2.695 19 T HA -0.298 4.044 4.350 -0.013 0.000 0.264 19 T C -0.721 174.027 174.700 0.081 0.000 0.993 19 T CA 2.364 64.494 62.100 0.050 0.000 1.248 19 T CB -0.402 68.528 68.868 0.103 0.000 0.946 19 T HN -0.344 7.796 8.240 0.028 0.116 0.526 20 D N 8.072 128.537 120.400 0.109 0.000 2.433 20 D HA -0.155 4.503 4.640 0.029 0.000 0.274 20 D C 1.077 177.396 176.300 0.032 0.000 1.344 20 D CA 0.847 54.884 54.000 0.062 0.000 0.989 20 D CB 0.211 41.051 40.800 0.066 0.000 1.116 20 D HN 0.078 8.533 8.370 0.143 0.000 0.533 21 M N 5.059 124.662 119.600 0.005 0.000 2.213 21 M HA -0.393 4.080 4.480 -0.011 0.000 0.263 21 M C 1.354 177.626 176.300 -0.046 0.000 1.062 21 M CA 3.814 59.102 55.300 -0.020 0.000 1.105 21 M CB -0.207 32.376 32.600 -0.029 0.000 1.385 21 M HN 0.081 8.372 8.290 0.001 0.000 0.417 22 A N -1.444 121.350 122.820 -0.043 0.000 1.940 22 A HA -0.303 3.981 4.320 -0.060 0.000 0.219 22 A C 1.949 179.488 177.584 -0.075 0.000 1.176 22 A CA 3.339 55.343 52.037 -0.055 0.000 0.631 22 A CB -1.011 17.963 19.000 -0.042 0.000 0.814 22 A HN 0.237 8.359 8.150 -0.031 0.010 0.446 23 K N -1.238 119.114 120.400 -0.081 0.000 2.076 23 K HA -0.179 4.072 4.320 -0.115 0.000 0.204 23 K C 1.917 178.416 176.600 -0.168 0.000 1.051 23 K CA 2.763 58.972 56.287 -0.131 0.000 0.949 23 K CB -0.106 32.296 32.500 -0.164 0.000 0.726 23 K HN -0.718 7.391 8.250 -0.057 0.107 0.443 24 L N 0.190 121.326 121.223 -0.144 0.000 2.046 24 L HA -0.416 3.818 4.340 -0.175 0.000 0.208 24 L C 1.856 178.650 176.870 -0.127 0.000 1.077 24 L CA 3.775 58.537 54.840 -0.130 0.000 0.747 24 L CB -0.041 41.985 42.059 -0.055 0.000 0.896 24 L HN 0.412 8.419 8.230 -0.096 0.166 0.432 25 E N -1.717 118.413 120.200 -0.118 0.000 2.150 25 E HA -0.315 3.943 4.350 -0.154 0.000 0.193 25 E C 2.250 178.736 176.600 -0.190 0.000 0.985 25 E CA 2.974 59.289 56.400 -0.143 0.000 0.814 25 E CB -0.188 29.446 29.700 -0.109 0.000 0.752 25 E HN 0.682 8.850 8.360 -0.096 0.134 0.466 26 E N -0.063 120.042 120.200 -0.158 0.000 2.014 26 E HA -0.225 4.020 4.350 -0.175 0.000 0.190 26 E C 2.027 178.516 176.600 -0.186 0.000 0.980 26 E CA 2.913 59.217 56.400 -0.161 0.000 0.807 26 E CB 0.132 29.765 29.700 -0.112 0.000 0.770 26 E HN -0.494 7.581 8.360 -0.133 0.205 0.451 27 C N 1.015 120.228 119.300 -0.145 0.000 2.363 27 C HA -0.361 4.058 4.460 -0.068 0.000 0.274 27 C C 2.006 176.901 174.990 -0.158 0.000 1.183 27 C CA 3.650 62.607 59.018 -0.102 0.000 1.771 27 C CB -1.710 26.000 27.740 -0.051 0.000 2.059 27 C HN 0.832 8.853 8.230 -0.140 0.125 0.455 28 V N -1.758 118.019 119.914 -0.228 0.000 2.278 28 V HA -0.415 3.591 4.120 -0.190 0.000 0.251 28 V C 1.375 176.956 176.094 -0.855 0.000 1.062 28 V CA 3.664 65.731 62.300 -0.389 0.000 1.038 28 V CB -0.494 31.095 31.823 -0.392 0.000 0.646 28 V HN -0.345 7.727 8.190 -0.196 0.000 0.447 29 R N -3.162 116.862 120.500 -0.793 0.000 2.057 29 R HA -0.244 2.962 4.340 -1.890 0.000 0.229 29 R C 1.348 177.366 176.300 -0.470 0.000 1.136 29 R CA 2.490 58.023 56.100 -0.945 0.000 0.952 29 R CB 0.437 30.448 30.300 -0.482 0.000 0.848 29 R HN -0.158 7.699 8.270 -0.523 0.100 0.430 30 S N -0.512 115.057 115.700 -0.218 0.000 2.393 30 S HA -0.238 4.214 4.470 -0.031 0.000 0.234 30 S C 1.391 176.031 174.600 0.066 0.000 1.064 30 S CA 2.441 60.610 58.200 -0.051 0.000 1.088 30 S CB 0.112 63.290 63.200 -0.036 0.000 0.939 30 S HN -0.140 7.912 8.310 -0.225 0.123 0.448 31 I N 2.679 123.314 120.570 0.107 0.000 2.989 31 I HA -0.360 3.915 4.170 0.176 0.000 0.311 31 I C -1.243 175.140 176.117 0.444 0.000 1.221 31 I CA 2.463 63.937 61.300 0.290 0.000 1.449 31 I CB -0.305 37.929 38.000 0.389 0.000 1.325 31 I HN -0.265 7.951 8.210 0.000 -0.005 0.557 32 Q N 7.126 127.065 119.800 0.232 0.000 2.421 32 Q HA 0.142 4.597 4.340 0.192 0.000 0.280 32 Q C -1.956 174.078 176.000 0.057 0.000 1.085 32 Q CA -0.496 55.398 55.803 0.152 0.000 0.807 32 Q CB 3.980 32.787 28.738 0.114 0.000 1.405 32 Q HN 0.231 8.595 8.270 0.157 0.000 0.419 33 A N 2.119 124.937 122.820 -0.004 0.000 2.586 33 A HA 0.130 4.444 4.320 -0.010 0.000 0.290 33 A C -2.260 175.297 177.584 -0.047 0.000 1.086 33 A CA -0.459 51.560 52.037 -0.031 0.000 0.665 33 A CB 2.100 21.066 19.000 -0.058 0.000 1.279 33 A HN 0.415 8.552 8.150 -0.022 0.000 0.423 34 D N 0.401 120.776 120.400 -0.040 0.000 2.383 34 D HA -0.133 4.488 4.640 -0.032 0.000 0.252 34 D C 0.749 177.013 176.300 -0.059 0.000 1.166 34 D CA 1.581 55.557 54.000 -0.040 0.000 0.879 34 D CB 0.494 41.277 40.800 -0.029 0.000 1.164 34 D HN 0.146 8.496 8.370 -0.033 0.000 0.462 35 G N 3.317 112.081 108.800 -0.060 0.000 2.155 35 G HA2 -0.389 3.534 3.960 -0.062 0.000 0.257 35 G HA3 -0.389 3.531 3.960 -0.067 0.000 0.257 35 G C -1.448 173.384 174.900 -0.114 0.000 0.983 35 G CA 0.236 45.292 45.100 -0.073 0.000 0.676 35 G HN 0.293 8.554 8.290 -0.048 0.000 0.528 36 L N -0.662 120.477 121.223 -0.140 0.000 2.265 36 L HA 0.219 4.400 4.340 -0.264 0.000 0.288 36 L C -1.331 175.386 176.870 -0.254 0.000 1.058 36 L CA -0.389 54.304 54.840 -0.244 0.000 0.809 36 L CB 0.890 42.780 42.059 -0.282 0.000 1.179 36 L HN -0.713 7.299 8.230 -0.110 0.151 0.429 37 V N 6.820 126.559 119.914 -0.291 0.000 2.459 37 V HA 0.243 4.299 4.120 -0.106 0.000 0.295 37 V C -1.233 174.720 176.094 -0.235 0.000 1.029 37 V CA -1.271 60.919 62.300 -0.183 0.000 0.874 37 V CB 2.608 34.370 31.823 -0.101 0.000 0.985 37 V HN -0.146 7.854 8.190 -0.317 0.000 0.438 38 W N 6.559 127.848 121.300 -0.019 0.000 2.314 38 W HA 0.088 4.735 4.660 -0.020 0.000 0.310 38 W C -0.153 176.355 176.519 -0.018 0.000 1.075 38 W CA -1.085 56.249 57.345 -0.018 0.000 1.253 38 W CB 1.742 31.194 29.460 -0.014 0.000 1.238 38 W HN 0.424 8.700 8.180 0.161 0.000 0.440 39 G N 4.777 113.777 108.800 0.334 0.000 2.714 39 G HA2 0.170 4.204 3.960 0.124 0.000 0.197 39 G HA3 0.170 4.207 3.960 0.128 0.000 0.197 39 G C -1.339 173.646 174.900 0.142 0.000 1.449 39 G CA -0.547 44.657 45.100 0.172 0.000 1.065 39 G HN -0.287 8.260 8.290 0.429 0.000 0.575 40 S N -0.314 115.437 115.700 0.085 0.000 2.541 40 S HA 0.138 4.627 4.470 0.031 0.000 0.283 40 S C -0.055 174.569 174.600 0.040 0.000 1.196 40 S CA -0.029 58.198 58.200 0.044 0.000 1.062 40 S CB 1.458 64.674 63.200 0.025 0.000 1.009 40 S HN -0.112 8.241 8.310 0.072 0.000 0.502 41 S N 3.924 119.627 115.700 0.004 0.000 2.687 41 S HA 0.037 4.519 4.470 0.020 0.000 0.283 41 S C -0.656 173.940 174.600 -0.008 0.000 1.170 41 S CA -0.283 57.913 58.200 -0.007 0.000 1.008 41 S CB 1.597 64.763 63.200 -0.057 0.000 1.026 41 S HN 0.076 8.376 8.310 -0.017 0.000 0.541 42 K N -1.047 119.350 120.400 -0.006 0.000 2.395 42 K HA 0.247 4.561 4.320 -0.010 0.000 0.247 42 K C -2.029 174.563 176.600 -0.014 0.000 0.973 42 K CA -1.405 54.879 56.287 -0.007 0.000 0.828 42 K CB 2.633 35.135 32.500 0.003 0.000 1.272 42 K HN 0.295 8.424 8.250 -0.002 0.120 0.439 43 L N 0.484 121.698 121.223 -0.016 0.000 2.370 43 L HA 0.363 4.690 4.340 -0.022 0.000 0.266 43 L C -1.160 175.701 176.870 -0.015 0.000 1.002 43 L CA -1.961 52.866 54.840 -0.021 0.000 0.818 43 L CB 2.556 44.595 42.059 -0.033 0.000 1.325 43 L HN 0.143 8.364 8.230 -0.014 0.000 0.418 44 V N 3.783 123.688 119.914 -0.015 0.000 2.498 44 V HA 0.385 4.501 4.120 -0.006 0.000 0.283 44 V C -2.197 173.891 176.094 -0.009 0.000 1.015 44 V CA -3.238 59.057 62.300 -0.008 0.000 0.867 44 V CB 2.962 34.785 31.823 -0.001 0.000 1.025 44 V HN 0.189 8.368 8.190 -0.018 0.000 0.441 45 P HA 0.183 4.593 4.420 -0.016 0.000 0.280 45 P C -1.114 176.195 177.300 0.015 0.000 1.244 45 P CA -0.721 62.375 63.100 -0.007 0.000 0.784 45 P CB 0.679 32.370 31.700 -0.016 0.000 0.913 46 V N 3.533 123.460 119.914 0.022 0.000 3.471 46 V HA 0.146 4.282 4.120 0.026 0.000 0.258 46 V C -0.074 176.050 176.094 0.050 0.000 1.192 46 V CA -1.269 61.050 62.300 0.031 0.000 1.116 46 V CB 1.581 33.419 31.823 0.026 0.000 0.792 46 V HN 0.152 8.353 8.190 0.018 0.000 0.459 47 G N -1.025 107.820 108.800 0.074 0.000 3.643 47 G HA2 -0.175 3.857 3.960 0.121 0.000 0.232 47 G HA3 -0.175 3.837 3.960 0.087 0.000 0.232 47 G C -1.099 173.924 174.900 0.204 0.000 3.381 47 G CA 0.074 45.242 45.100 0.114 0.000 0.783 47 G HN -0.607 7.692 8.290 0.066 0.030 0.357 48 Y N -2.008 118.296 120.300 0.006 0.000 2.503 48 Y HA -0.551 4.002 4.550 0.005 0.000 0.051 48 Y C 0.725 176.630 175.900 0.008 0.000 1.698 48 Y CA 1.329 59.432 58.100 0.006 0.000 1.421 48 Y CB 0.570 39.032 38.460 0.005 0.000 2.066 48 Y HN -0.499 7.875 8.280 0.156 0.000 0.253 49 G N -0.585 108.257 108.800 0.070 0.000 3.639 49 G HA2 -0.425 3.568 3.960 0.056 0.000 0.224 49 G HA3 -0.425 3.601 3.960 0.111 0.000 0.224 49 G C -1.235 173.670 174.900 0.008 0.000 1.339 49 G CA 1.068 46.207 45.100 0.065 0.000 0.933 49 G HN 0.114 8.326 8.290 -0.131 0.000 0.568 50 I N 0.861 121.444 120.570 0.021 0.000 2.707 50 I HA 0.119 4.293 4.170 0.006 0.000 0.309 50 I C -1.481 174.629 176.117 -0.011 0.000 1.001 50 I CA -0.702 60.604 61.300 0.011 0.000 1.129 50 I CB 2.278 40.298 38.000 0.033 0.000 1.308 50 I HN 0.059 8.226 8.210 0.048 0.071 0.466 51 K N 1.226 121.618 120.400 -0.013 0.000 2.555 51 K HA 0.229 4.629 4.320 -0.018 -0.091 0.279 51 K C -1.618 174.973 176.600 -0.015 0.000 0.986 51 K CA -1.527 54.746 56.287 -0.022 0.000 0.880 51 K CB 4.336 36.809 32.500 -0.045 0.000 1.474 51 K HN -0.070 8.177 8.250 -0.005 0.000 0.433 52 K N 0.502 120.893 120.400 -0.015 0.000 2.144 52 K HA -0.051 4.261 4.320 -0.013 0.000 0.270 52 K C 0.155 176.745 176.600 -0.016 0.000 1.005 52 K CA -0.484 55.795 56.287 -0.013 0.000 0.932 52 K CB 1.213 33.709 32.500 -0.007 0.000 1.021 52 K HN 0.309 8.425 8.250 -0.016 0.124 0.462 53 L N 4.147 125.360 121.223 -0.015 0.000 2.657 53 L HA 0.256 4.580 4.340 -0.026 0.000 0.239 53 L C -1.512 175.352 176.870 -0.009 0.000 1.215 53 L CA -1.424 53.405 54.840 -0.019 0.000 1.161 53 L CB -1.132 40.916 42.059 -0.019 0.000 1.436 53 L HN 0.864 8.989 8.230 -0.015 0.096 0.414 54 Q N 3.298 123.095 119.800 -0.006 0.000 2.243 54 Q HA 0.467 5.004 4.340 0.021 -0.184 0.252 54 Q C -1.003 175.002 176.000 0.009 0.000 0.909 54 Q CA -0.328 55.480 55.803 0.010 0.000 0.922 54 Q CB 2.024 30.768 28.738 0.011 0.000 1.215 54 Q HN -0.330 7.890 8.270 -0.011 0.043 0.427 55 I N 2.191 122.786 120.570 0.040 0.000 2.913 55 I HA 0.576 4.764 4.170 0.031 0.000 0.302 55 I C -3.258 172.942 176.117 0.138 0.000 1.246 55 I CA -2.194 59.142 61.300 0.061 0.000 1.010 55 I CB 4.249 42.252 38.000 0.004 0.000 1.259 55 I HN 0.276 8.522 8.210 0.060 0.000 0.434 56 Q N 3.902 123.804 119.800 0.169 0.000 2.342 56 Q HA 0.521 4.936 4.340 0.124 0.000 0.267 56 Q C -1.037 175.123 176.000 0.267 0.000 1.038 56 Q CA -1.130 54.769 55.803 0.161 0.000 0.832 56 Q CB 2.930 31.719 28.738 0.085 0.000 1.323 56 Q HN -0.089 8.270 8.270 0.149 0.000 0.448 57 C N 0.516 119.877 119.300 0.101 0.000 3.080 57 C HA 0.538 5.088 4.460 0.037 -0.068 0.307 57 C C -1.881 173.024 174.990 -0.142 0.000 1.311 57 C CA -2.879 56.090 59.018 -0.082 0.000 1.533 57 C CB 4.288 31.753 27.740 -0.460 0.000 1.970 57 C HN 0.113 8.359 8.230 0.028 0.000 0.467 58 V N 2.714 122.511 119.914 -0.195 0.000 2.340 58 V HA 0.753 5.003 4.120 -0.147 -0.218 0.277 58 V C -0.429 175.548 176.094 -0.195 0.000 1.017 58 V CA -1.123 61.083 62.300 -0.157 0.000 0.820 58 V CB 0.789 32.556 31.823 -0.094 0.000 1.028 58 V HN 0.658 8.584 8.190 -0.261 0.108 0.436 59 V N 3.558 123.349 119.914 -0.205 0.000 3.214 59 V HA 0.307 4.304 4.120 -0.204 0.000 0.306 59 V C -0.619 175.394 176.094 -0.135 0.000 1.078 59 V CA -2.936 59.251 62.300 -0.188 0.000 1.077 59 V CB 2.202 33.906 31.823 -0.198 0.000 1.121 59 V HN -0.430 7.633 8.190 -0.212 0.000 0.468 60 E N 2.344 122.478 120.200 -0.110 0.000 1.964 60 E HA -0.089 4.304 4.350 -0.077 -0.089 0.264 60 E C -0.070 176.490 176.600 -0.067 0.000 1.120 60 E CA -0.227 56.125 56.400 -0.079 0.000 1.061 60 E CB -1.348 28.313 29.700 -0.066 0.000 1.190 60 E HN 0.272 8.565 8.360 -0.112 0.000 0.459 61 D N 4.811 125.167 120.400 -0.072 0.000 4.486 61 D HA -0.375 4.227 4.640 -0.062 0.000 0.217 61 D C -0.831 175.438 176.300 -0.052 0.000 0.900 61 D CA 3.055 57.021 54.000 -0.057 0.000 2.015 61 D CB -0.895 39.884 40.800 -0.036 0.000 1.125 61 D HN 0.173 8.441 8.370 -0.083 0.052 0.408 62 D N -0.484 119.896 120.400 -0.034 0.000 2.712 62 D HA 0.159 4.792 4.640 -0.011 0.000 0.300 62 D C -1.007 175.282 176.300 -0.017 0.000 1.521 62 D CA -0.625 53.367 54.000 -0.012 0.000 0.790 62 D CB 0.979 41.786 40.800 0.011 0.000 1.155 62 D HN 0.137 8.472 8.370 -0.033 0.016 0.456 63 K N 0.041 120.419 120.400 -0.038 0.000 2.029 63 K HA -0.138 4.166 4.320 -0.027 0.000 0.205 63 K C -0.187 176.385 176.600 -0.046 0.000 1.042 63 K CA 1.832 58.095 56.287 -0.039 0.000 0.949 63 K CB 0.830 33.302 32.500 -0.046 0.000 0.740 63 K HN -0.043 8.038 8.250 -0.051 0.138 0.442 64 V N -1.505 118.365 119.914 -0.073 0.000 2.348 64 V HA 0.061 4.140 4.120 -0.070 0.000 0.270 64 V C -0.206 175.841 176.094 -0.078 0.000 1.037 64 V CA -1.025 61.221 62.300 -0.091 0.000 0.872 64 V CB -0.568 31.168 31.823 -0.146 0.000 1.002 64 V HN -0.219 7.918 8.190 -0.088 0.000 0.464 65 G N 6.014 114.795 108.800 -0.032 0.000 2.462 65 G HA2 0.227 4.213 3.960 0.043 0.000 0.319 65 G HA3 0.227 4.394 3.960 0.055 -0.174 0.319 65 G C -0.452 174.463 174.900 0.025 0.000 1.171 65 G CA -0.989 44.126 45.100 0.026 0.000 0.920 65 G HN -0.151 8.123 8.290 -0.026 0.000 0.499 66 T N 1.188 115.804 114.554 0.104 0.000 3.023 66 T HA -0.199 4.179 4.350 0.045 0.000 0.266 66 T C 1.163 175.912 174.700 0.081 0.000 1.093 66 T CA 3.240 65.401 62.100 0.101 0.000 1.129 66 T CB -0.100 68.892 68.868 0.207 0.000 0.899 66 T HN 0.166 8.536 8.240 0.216 0.000 0.491 67 D N 1.449 121.892 120.400 0.072 0.000 2.126 67 D HA -0.392 4.273 4.640 0.042 0.000 0.190 67 D C 2.151 178.473 176.300 0.035 0.000 1.001 67 D CA 3.344 57.370 54.000 0.044 0.000 0.841 67 D CB -0.922 39.896 40.800 0.030 0.000 0.949 67 D HN 0.521 8.915 8.370 0.087 0.029 0.446 68 M N 0.295 119.912 119.600 0.028 0.000 2.067 68 M HA -0.247 4.245 4.480 0.019 0.000 0.260 68 M C 2.240 178.566 176.300 0.043 0.000 1.069 68 M CA 2.405 57.719 55.300 0.023 0.000 1.117 68 M CB -0.368 32.237 32.600 0.008 0.000 1.334 68 M HN -0.692 7.611 8.290 0.023 0.000 0.407 69 L N -2.709 118.546 121.223 0.053 0.000 2.051 69 L HA -0.563 3.861 4.340 0.140 0.000 0.214 69 L C 2.279 179.217 176.870 0.115 0.000 1.076 69 L CA 3.192 58.098 54.840 0.110 0.000 0.758 69 L CB -1.271 40.853 42.059 0.109 0.000 0.890 69 L HN -0.583 7.664 8.230 0.028 0.000 0.433 70 E N 0.037 120.289 120.200 0.087 0.000 2.031 70 E HA -0.399 4.003 4.350 0.087 0.000 0.193 70 E C 2.657 179.289 176.600 0.053 0.000 0.994 70 E CA 3.593 60.037 56.400 0.073 0.000 0.800 70 E CB -0.203 29.533 29.700 0.060 0.000 0.752 70 E HN 0.899 9.179 8.360 0.077 0.126 0.447 71 E N -2.936 117.287 120.200 0.038 0.000 2.396 71 E HA -0.294 4.066 4.350 0.017 0.000 0.200 71 E C 1.139 177.744 176.600 0.008 0.000 1.023 71 E CA 2.064 58.475 56.400 0.019 0.000 0.857 71 E CB -0.361 29.345 29.700 0.011 0.000 0.775 71 E HN 0.023 8.300 8.360 0.038 0.106 0.525 72 Q N -3.662 116.157 119.800 0.031 0.000 2.287 72 Q HA -0.076 4.251 4.340 -0.022 0.000 0.201 72 Q C 1.908 177.932 176.000 0.039 0.000 0.946 72 Q CA 1.497 57.313 55.803 0.023 0.000 0.868 72 Q CB 1.218 29.993 28.738 0.061 0.000 0.967 72 Q HN -0.442 7.731 8.270 0.054 0.129 0.516 73 I N -0.256 120.365 120.570 0.084 0.000 2.193 73 I HA -0.282 3.952 4.170 0.106 0.000 0.240 73 I C 1.975 178.155 176.117 0.106 0.000 1.084 73 I CA 3.876 65.236 61.300 0.100 0.000 1.365 73 I CB 0.358 38.423 38.000 0.108 0.000 1.064 73 I HN 0.799 8.936 8.210 0.098 0.132 0.410 74 T N -1.097 113.504 114.554 0.078 0.000 3.160 74 T HA -0.221 4.181 4.350 0.087 0.000 0.257 74 T C 0.669 175.414 174.700 0.076 0.000 1.147 74 T CA 1.241 63.385 62.100 0.073 0.000 1.064 74 T CB -0.730 68.163 68.868 0.041 0.000 0.949 74 T HN 0.218 8.382 8.240 0.069 0.117 0.526 75 A N 0.335 123.177 122.820 0.035 0.000 2.178 75 A HA -0.163 4.145 4.320 -0.020 0.000 0.218 75 A C -0.108 177.443 177.584 -0.054 0.000 1.157 75 A CA 1.533 53.542 52.037 -0.047 0.000 0.689 75 A CB -0.369 18.549 19.000 -0.137 0.000 0.787 75 A HN -0.371 7.667 8.150 0.032 0.130 0.465 76 F N -0.905 119.089 119.950 0.073 0.000 2.309 76 F HA 0.145 4.771 4.527 0.165 0.000 0.366 76 F C -0.731 175.213 175.800 0.240 0.000 1.104 76 F CA -2.555 55.540 58.000 0.158 0.000 1.179 76 F CB 0.376 39.422 39.000 0.077 0.000 1.437 76 F HN -0.752 7.637 8.300 0.238 0.053 0.528 77 E N 3.550 124.004 120.200 0.423 0.000 2.516 77 E HA -0.185 4.344 4.350 0.298 0.000 0.199 77 E C 0.367 177.308 176.600 0.568 0.000 1.069 77 E CA 2.182 58.818 56.400 0.393 0.000 0.876 77 E CB 0.336 30.216 29.700 0.301 0.000 0.843 77 E HN 0.420 8.986 8.360 0.344 0.000 0.530 78 D N -3.901 116.835 120.400 0.559 0.000 2.358 78 D HA -0.013 4.785 4.640 0.263 0.000 0.224 78 D C -0.350 175.937 176.300 -0.021 0.000 1.123 78 D CA 0.204 54.380 54.000 0.293 0.000 0.833 78 D CB -0.073 40.822 40.800 0.157 0.000 0.946 78 D HN 0.178 8.911 8.370 0.723 0.070 0.505 79 Y N -4.928 115.572 120.300 0.334 0.000 2.840 79 Y HA 0.083 4.746 4.550 0.187 0.000 0.252 79 Y C -0.794 175.114 175.900 0.013 0.000 1.150 79 Y CA 0.800 58.986 58.100 0.144 0.000 1.193 79 Y CB 2.346 40.773 38.460 -0.054 0.000 1.386 79 Y HN -0.639 7.897 8.280 0.569 0.086 0.483 80 V N 1.463 121.457 119.914 0.134 0.000 2.455 80 V HA -0.028 4.130 4.120 -0.103 -0.100 0.273 80 V C -0.373 175.385 176.094 -0.560 0.000 1.045 80 V CA 0.748 62.980 62.300 -0.113 0.000 0.976 80 V CB -0.146 31.678 31.823 0.003 0.000 0.993 80 V HN 0.220 8.587 8.190 0.296 0.000 0.475 81 Q N 9.022 128.383 119.800 -0.730 0.000 2.163 81 Q HA -0.081 2.785 4.340 -2.457 0.000 0.198 81 Q C 0.058 175.652 176.000 -0.678 0.000 0.954 81 Q CA 1.595 56.647 55.803 -1.251 0.000 0.851 81 Q CB 1.666 29.865 28.738 -0.898 0.000 0.928 81 Q HN 1.175 9.056 8.270 -0.446 0.121 0.459 82 S N -2.294 113.191 115.700 -0.359 0.000 2.482 82 S HA 0.062 4.428 4.470 -0.175 0.000 0.295 82 S C -2.100 172.432 174.600 -0.113 0.000 1.038 82 S CA -0.227 57.855 58.200 -0.198 0.000 0.968 82 S CB 1.379 64.480 63.200 -0.166 0.000 1.182 82 S HN -0.600 7.530 8.310 -0.301 0.000 0.441 83 M N 5.174 124.732 119.600 -0.069 0.000 2.255 83 M HA 0.203 4.666 4.480 -0.029 0.000 0.336 83 M C -1.294 174.998 176.300 -0.014 0.000 1.135 83 M CA 0.494 55.778 55.300 -0.027 0.000 1.145 83 M CB 0.759 33.359 32.600 0.000 0.000 1.473 83 M HN 0.174 8.426 8.290 -0.065 0.000 0.462 84 D N 3.414 123.817 120.400 0.004 0.000 2.812 84 D HA 0.239 4.880 4.640 0.003 0.000 0.318 84 D C -2.149 174.174 176.300 0.038 0.000 1.234 84 D CA -0.702 53.304 54.000 0.011 0.000 0.989 84 D CB 4.510 45.312 40.800 0.003 0.000 1.442 84 D HN 0.362 8.740 8.370 0.013 0.000 0.537 85 V N -0.678 119.261 119.914 0.041 0.000 2.555 85 V HA 0.106 4.291 4.120 0.109 0.000 0.302 85 V C -1.182 174.956 176.094 0.074 0.000 1.038 85 V CA -1.825 60.524 62.300 0.081 0.000 0.887 85 V CB 2.232 34.103 31.823 0.080 0.000 0.991 85 V HN 0.115 8.319 8.190 0.023 0.000 0.434 86 A N 8.836 131.711 122.820 0.092 0.000 2.063 86 A HA 0.256 4.607 4.320 0.052 0.000 0.211 86 A C -1.479 176.154 177.584 0.081 0.000 1.177 86 A CA 0.469 52.547 52.037 0.069 0.000 0.759 86 A CB 1.083 20.117 19.000 0.056 0.000 0.857 86 A HN 0.476 8.695 8.150 0.115 0.000 0.468 87 A N -2.827 120.072 122.820 0.131 0.000 2.441 87 A HA 0.052 4.457 4.320 0.142 0.000 0.295 87 A C -2.619 175.133 177.584 0.280 0.000 0.992 87 A CA 0.320 52.448 52.037 0.151 0.000 0.603 87 A CB 1.092 20.140 19.000 0.081 0.000 1.385 87 A HN -0.744 7.511 8.150 0.175 0.000 0.470 88 F N -0.080 119.869 119.950 -0.001 0.000 3.164 88 F HA 0.133 4.656 4.527 -0.006 0.000 0.375 88 F C -1.906 173.890 175.800 -0.007 0.000 1.257 88 F CA 0.253 58.250 58.000 -0.005 0.000 1.171 88 F CB 1.494 40.490 39.000 -0.006 0.000 1.588 88 F HN 0.057 8.486 8.300 0.215 0.000 0.604 89 N N 2.896 121.565 118.700 -0.051 0.000 3.243 89 N HA 0.336 5.087 4.740 0.019 0.000 0.280 89 N C -1.879 173.577 175.510 -0.090 0.000 1.545 89 N CA -1.843 51.191 53.050 -0.028 0.000 0.854 89 N CB 3.616 42.104 38.487 0.001 0.000 1.612 89 N HN -0.408 7.874 8.380 -0.164 0.000 0.577 90 K N -0.335 120.032 120.400 -0.054 0.000 2.118 90 K HA -0.049 4.218 4.320 -0.087 0.000 0.240 90 K C -0.126 176.438 176.600 -0.061 0.000 1.035 90 K CA 0.493 56.742 56.287 -0.063 0.000 0.899 90 K CB 0.848 33.325 32.500 -0.039 0.000 1.085 90 K HN 0.125 8.358 8.250 -0.028 0.000 0.498 91 I N 0.000 120.534 120.570 -0.060 0.000 2.984 91 I HA 0.000 4.142 4.170 -0.046 0.000 0.288 91 I CA 0.000 61.270 61.300 -0.049 0.000 1.566 91 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 91 I HN 0.000 8.173 8.210 -0.062 0.000 0.494