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 2d7e_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPVAHVALPV PLPRTFDYLL PEGMTVKAGC RVRVPFGKQQ ERIGIVVSVS DATA SEQUENCE DASELPLNEL KAVVEVLDSE PVFTHSVWRL LLWAADYYHH PIGDVLFHAL DATA SEQUENCE PILLR 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 P HA 0.508 4.928 4.420 -0.000 0.000 0.279 2 P C -0.683 176.585 177.300 -0.052 0.000 1.237 2 P CA 0.167 63.253 63.100 -0.024 0.000 0.888 2 P CB 1.274 32.964 31.700 -0.017 0.000 1.324 3 V N 1.477 121.346 119.914 -0.075 0.000 2.357 3 V HA 0.684 4.803 4.120 -0.001 0.000 0.284 3 V C -0.005 175.916 176.094 -0.290 0.000 1.018 3 V CA -1.056 61.134 62.300 -0.183 0.000 0.841 3 V CB 1.037 32.734 31.823 -0.210 0.000 0.991 3 V HN 0.266 8.456 8.190 -0.000 0.000 0.437 4 A N 4.635 127.300 122.820 -0.259 0.000 2.290 4 A HA 0.638 4.958 4.320 -0.001 0.000 0.310 4 A C -0.180 177.211 177.584 -0.321 0.000 1.202 4 A CA -0.514 51.405 52.037 -0.197 0.000 0.837 4 A CB 0.212 19.163 19.000 -0.082 0.000 1.139 4 A HN 0.880 9.030 8.150 -0.000 0.000 0.509 5 H N 2.160 121.239 119.070 0.014 0.000 2.594 5 H HA 0.396 4.951 4.556 -0.002 0.000 0.304 5 H C -0.812 174.528 175.328 0.020 0.000 1.068 5 H CA -0.203 55.857 56.048 0.021 0.000 1.308 5 H CB 1.124 30.901 29.762 0.026 0.000 1.409 5 H HN 0.332 8.612 8.280 -0.000 0.000 0.460 6 V N 2.424 122.386 119.914 0.081 0.000 2.459 6 V HA 0.425 4.544 4.120 -0.001 0.000 0.295 6 V C 0.339 176.465 176.094 0.054 0.000 1.029 6 V CA -0.963 61.369 62.300 0.053 0.000 0.874 6 V CB 1.627 33.461 31.823 0.017 0.000 0.985 6 V HN 0.878 9.068 8.190 -0.000 0.000 0.438 7 A N 6.198 129.044 122.820 0.044 0.000 2.276 7 A HA 0.804 5.123 4.320 -0.001 0.000 0.300 7 A C -0.627 176.969 177.584 0.020 0.000 1.235 7 A CA -0.285 51.774 52.037 0.036 0.000 0.867 7 A CB 0.151 19.171 19.000 0.033 0.000 1.137 7 A HN 0.794 8.944 8.150 -0.000 0.000 0.527 8 L N 2.913 124.144 121.223 0.014 0.000 2.330 8 L HA 0.473 4.812 4.340 -0.001 0.000 0.271 8 L C -1.966 174.904 176.870 -0.000 0.000 1.013 8 L CA -1.943 52.899 54.840 0.003 0.000 0.816 8 L CB 2.135 44.191 42.059 -0.004 0.000 1.287 8 L HN 0.488 8.718 8.230 -0.000 0.000 0.435 9 P HA 0.101 4.521 4.420 -0.000 0.000 0.212 9 P C -0.496 176.797 177.300 -0.013 0.000 1.816 9 P CA -0.271 62.826 63.100 -0.005 0.000 0.944 9 P CB -0.210 31.487 31.700 -0.005 0.000 1.896 10 V N -0.940 118.963 119.914 -0.018 0.000 2.843 10 V HA 0.287 4.406 4.120 -0.001 0.000 0.305 10 V C -1.715 174.360 176.094 -0.032 0.000 1.065 10 V CA -1.716 60.566 62.300 -0.030 0.000 1.116 10 V CB -0.814 30.981 31.823 -0.046 0.000 0.968 10 V HN 0.154 8.344 8.190 -0.000 0.000 0.487 11 P HA 0.082 4.502 4.420 -0.000 0.000 0.271 11 P C 1.221 178.489 177.300 -0.052 0.000 1.233 11 P CA -0.288 62.788 63.100 -0.040 0.000 0.795 11 P CB 0.300 31.979 31.700 -0.034 0.000 0.936 12 L N 0.540 121.722 121.223 -0.068 0.000 2.229 12 L HA -0.161 4.178 4.340 -0.001 0.000 0.250 12 L C -1.159 175.664 176.870 -0.080 0.000 1.110 12 L CA 1.874 56.655 54.840 -0.097 0.000 0.838 12 L CB -1.531 40.473 42.059 -0.093 0.000 0.962 12 L HN 0.469 8.699 8.230 -0.000 0.000 0.437 13 P HA 0.215 4.635 4.420 -0.000 0.000 0.295 13 P C -1.517 175.768 177.300 -0.025 0.000 1.397 13 P CA -0.574 62.505 63.100 -0.034 0.000 0.903 13 P CB 0.764 32.448 31.700 -0.026 0.000 1.028 14 R N 1.409 121.890 120.500 -0.033 0.000 2.351 14 R HA 0.491 4.830 4.340 -0.001 0.000 0.318 14 R C -0.179 176.077 176.300 -0.075 0.000 1.055 14 R CA -0.188 55.863 56.100 -0.082 0.000 0.968 14 R CB -0.028 30.213 30.300 -0.098 0.000 0.974 14 R HN 0.250 8.520 8.270 -0.000 0.000 0.439 15 T N 2.453 116.944 114.554 -0.105 0.000 2.888 15 T HA 0.630 4.979 4.350 -0.001 0.000 0.288 15 T C -1.388 173.238 174.700 -0.123 0.000 1.063 15 T CA -0.682 61.434 62.100 0.026 0.000 1.010 15 T CB 0.802 69.739 68.868 0.115 0.000 1.214 15 T HN 0.414 8.654 8.240 -0.000 0.000 0.533 16 F N 1.742 121.774 119.950 0.137 0.000 2.482 16 F HA 0.467 4.993 4.527 -0.002 0.000 0.331 16 F C 0.077 175.972 175.800 0.159 0.000 1.115 16 F CA -1.106 56.973 58.000 0.132 0.000 0.955 16 F CB 1.394 40.526 39.000 0.220 0.000 1.136 16 F HN 0.347 8.647 8.300 -0.000 0.000 0.452 17 D N 2.504 122.992 120.400 0.146 0.000 2.198 17 D HA 0.347 4.986 4.640 -0.001 0.000 0.245 17 D C -0.907 175.362 176.300 -0.052 0.000 1.079 17 D CA 0.075 54.140 54.000 0.108 0.000 0.854 17 D CB 1.073 41.900 40.800 0.044 0.000 1.148 17 D HN 0.316 8.686 8.370 -0.000 0.000 0.456 18 Y N 0.223 120.591 120.300 0.114 0.000 2.605 18 Y HA 0.451 5.000 4.550 -0.002 0.000 0.343 18 Y C -0.347 175.596 175.900 0.070 0.000 1.036 18 Y CA -1.215 56.941 58.100 0.094 0.000 1.065 18 Y CB 1.430 39.946 38.460 0.093 0.000 1.288 18 Y HN 0.176 8.456 8.280 -0.000 0.000 0.481 19 L N 1.915 123.276 121.223 0.231 0.000 2.344 19 L HA 0.519 4.858 4.340 -0.001 0.000 0.272 19 L C -1.263 175.683 176.870 0.126 0.000 1.035 19 L CA -0.612 54.312 54.840 0.139 0.000 0.807 19 L CB 0.915 43.032 42.059 0.097 0.000 1.237 19 L HN 0.420 8.650 8.230 -0.000 0.000 0.442 20 L N 4.461 125.736 121.223 0.086 0.000 2.312 20 L HA 0.462 4.801 4.340 -0.001 0.000 0.281 20 L C -1.815 175.085 176.870 0.050 0.000 1.070 20 L CA -1.359 53.519 54.840 0.063 0.000 0.805 20 L CB 0.638 42.726 42.059 0.049 0.000 1.174 20 L HN 0.557 8.787 8.230 -0.000 0.000 0.434 21 P HA 0.043 4.463 4.420 -0.000 0.000 0.282 21 P C -0.191 177.124 177.300 0.025 0.000 1.286 21 P CA -0.512 62.608 63.100 0.033 0.000 0.777 21 P CB 0.451 32.167 31.700 0.027 0.000 1.184 22 E N 0.964 121.177 120.200 0.021 0.000 2.220 22 E HA 0.215 4.564 4.350 -0.001 0.000 0.272 22 E C 0.183 176.791 176.600 0.013 0.000 1.099 22 E CA 0.296 56.706 56.400 0.017 0.000 0.907 22 E CB -0.770 28.939 29.700 0.015 0.000 1.022 22 E HN 0.695 9.055 8.360 -0.000 0.000 0.428 23 G N 4.953 113.760 108.800 0.012 0.000 2.417 23 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.291 23 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.291 23 G C -0.229 174.675 174.900 0.006 0.000 1.094 23 G CA 0.576 45.681 45.100 0.008 0.000 1.146 23 G HN 0.536 8.826 8.290 -0.000 0.000 0.519 24 M N 0.880 120.484 119.600 0.008 0.000 2.277 24 M HA 0.636 5.115 4.480 -0.001 0.000 0.282 24 M C -0.719 175.584 176.300 0.006 0.000 1.074 24 M CA -0.529 54.775 55.300 0.005 0.000 0.954 24 M CB 2.140 34.745 32.600 0.009 0.000 1.672 24 M HN 0.350 8.640 8.290 -0.000 0.000 0.471 25 T N 4.172 118.725 114.554 -0.001 0.000 2.863 25 T HA 0.880 5.229 4.350 -0.001 0.000 0.285 25 T C -1.430 173.265 174.700 -0.009 0.000 1.009 25 T CA -0.406 61.693 62.100 -0.002 0.000 0.989 25 T CB 1.248 70.113 68.868 -0.006 0.000 1.004 25 T HN 0.794 9.034 8.240 -0.000 0.000 0.455 26 V N 1.881 121.791 119.914 -0.007 0.000 3.120 26 V HA 0.853 4.973 4.120 -0.001 0.000 0.303 26 V C -1.272 174.811 176.094 -0.019 0.000 1.238 26 V CA -1.278 61.011 62.300 -0.017 0.000 1.008 26 V CB 1.897 33.714 31.823 -0.009 0.000 1.064 26 V HN 1.068 9.258 8.190 -0.000 0.000 0.434 27 K N 2.102 122.475 120.400 -0.044 0.000 2.409 27 K HA 0.940 5.259 4.320 -0.001 0.000 0.252 27 K C -0.121 176.423 176.600 -0.094 0.000 1.036 27 K CA -0.486 55.769 56.287 -0.053 0.000 0.871 27 K CB 2.176 34.635 32.500 -0.068 0.000 1.374 27 K HN 1.437 9.687 8.250 -0.000 0.000 0.459 28 A N 0.073 122.833 122.820 -0.100 0.000 2.561 28 A HA 0.374 4.693 4.320 -0.001 0.000 0.234 28 A C 1.250 178.506 177.584 -0.546 0.000 1.055 28 A CA 1.164 53.093 52.037 -0.180 0.000 0.756 28 A CB -1.240 17.720 19.000 -0.067 0.000 0.986 28 A HN 1.292 9.443 8.150 -0.000 0.000 0.505 29 G N 0.278 108.620 108.800 -0.762 0.000 2.195 29 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.246 29 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.246 29 G C 0.277 174.996 174.900 -0.301 0.000 0.984 29 G CA 0.155 44.724 45.100 -0.886 0.000 0.633 29 G HN 1.231 9.521 8.290 -0.000 0.000 0.525 30 C N 1.361 120.547 119.300 -0.189 0.000 2.350 30 C HA 0.741 5.201 4.460 -0.001 0.000 0.348 30 C C 0.970 175.929 174.990 -0.052 0.000 1.260 30 C CA -0.918 58.032 59.018 -0.113 0.000 1.966 30 C CB 0.728 28.413 27.740 -0.092 0.000 2.380 30 C HN 0.522 8.752 8.230 -0.000 0.000 0.535 31 R N 1.442 121.910 120.500 -0.054 0.000 2.390 31 R HA 0.572 4.911 4.340 -0.001 0.000 0.291 31 R C -0.107 176.189 176.300 -0.006 0.000 1.070 31 R CA -0.093 56.003 56.100 -0.006 0.000 1.014 31 R CB 0.590 30.883 30.300 -0.012 0.000 1.007 31 R HN 0.723 8.993 8.270 -0.000 0.000 0.466 32 V N -0.531 119.385 119.914 0.004 0.000 3.126 32 V HA 0.622 4.741 4.120 -0.001 0.000 0.314 32 V C -0.379 175.682 176.094 -0.056 0.000 1.138 32 V CA -1.247 61.030 62.300 -0.038 0.000 1.034 32 V CB 2.146 33.928 31.823 -0.069 0.000 1.075 32 V HN 0.677 8.867 8.190 -0.000 0.000 0.442 33 R N 0.815 121.270 120.500 -0.076 0.000 2.387 33 R HA 0.807 5.146 4.340 -0.001 0.000 0.314 33 R C -0.981 175.239 176.300 -0.134 0.000 0.958 33 R CA -0.331 55.721 56.100 -0.079 0.000 0.846 33 R CB 1.780 32.054 30.300 -0.043 0.000 1.147 33 R HN 1.052 9.322 8.270 -0.000 0.000 0.447 34 V N 1.390 121.200 119.914 -0.173 0.000 3.130 34 V HA 0.712 4.832 4.120 -0.001 0.000 0.310 34 V C -2.842 173.246 176.094 -0.011 0.000 1.158 34 V CA -2.905 59.257 62.300 -0.231 0.000 1.029 34 V CB 2.257 33.602 31.823 -0.798 0.000 1.057 34 V HN 0.618 8.808 8.190 -0.000 0.000 0.436 35 P HA 0.482 4.902 4.420 -0.000 0.000 0.287 35 P C -1.468 176.031 177.300 0.333 0.000 1.281 35 P CA 0.227 63.450 63.100 0.206 0.000 0.781 35 P CB 0.265 32.085 31.700 0.199 0.000 0.903 36 F N 3.678 123.661 119.950 0.056 0.000 2.557 36 F HA 0.628 5.154 4.527 -0.002 0.000 0.316 36 F C 0.714 176.520 175.800 0.011 0.000 1.141 36 F CA 0.444 58.461 58.000 0.027 0.000 0.922 36 F CB 1.412 40.383 39.000 -0.047 0.000 1.194 36 F HN 0.660 8.960 8.300 -0.000 0.000 0.443 37 G N 5.728 114.140 108.800 -0.647 0.000 2.669 37 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.250 37 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.250 37 G C 0.251 175.029 174.900 -0.203 0.000 1.247 37 G CA 0.374 45.180 45.100 -0.491 0.000 0.958 37 G HN 0.945 9.235 8.290 -0.000 0.000 0.559 38 K N -1.239 119.087 120.400 -0.124 0.000 2.603 38 K HA 0.228 4.547 4.320 -0.001 0.000 0.205 38 K C 2.091 178.671 176.600 -0.033 0.000 1.500 38 K CA 0.568 56.817 56.287 -0.063 0.000 1.059 38 K CB -0.051 32.415 32.500 -0.057 0.000 1.416 38 K HN 0.388 8.638 8.250 -0.000 0.000 0.562 39 Q N 1.317 121.098 119.800 -0.033 0.000 1.922 39 Q HA 0.013 4.352 4.340 -0.001 0.000 0.224 39 Q C 0.576 176.578 176.000 0.003 0.000 0.973 39 Q CA 0.814 56.610 55.803 -0.012 0.000 0.858 39 Q CB -0.368 28.363 28.738 -0.012 0.000 0.910 39 Q HN 0.422 8.692 8.270 -0.000 0.000 0.456 40 Q N 0.914 120.721 119.800 0.011 0.000 2.500 40 Q HA 0.221 4.560 4.340 -0.001 0.000 0.215 40 Q C -0.555 175.478 176.000 0.055 0.000 1.062 40 Q CA 0.067 55.887 55.803 0.029 0.000 0.996 40 Q CB 0.506 29.263 28.738 0.031 0.000 1.239 40 Q HN 0.104 8.374 8.270 -0.000 0.000 0.578 41 E N -0.203 120.025 120.200 0.048 0.000 2.299 41 E HA 0.606 4.956 4.350 -0.001 0.000 0.260 41 E C -0.750 175.868 176.600 0.029 0.000 0.944 41 E CA -0.997 55.434 56.400 0.052 0.000 0.815 41 E CB 1.922 31.635 29.700 0.021 0.000 1.252 41 E HN 0.400 8.760 8.360 -0.000 0.000 0.418 42 R N 0.348 120.843 120.500 -0.008 0.000 2.799 42 R HA 0.508 4.847 4.340 -0.001 0.000 0.270 42 R C -0.805 175.424 176.300 -0.119 0.000 1.010 42 R CA -0.875 55.174 56.100 -0.085 0.000 0.916 42 R CB 1.565 31.769 30.300 -0.159 0.000 1.228 42 R HN 0.434 8.704 8.270 -0.000 0.000 0.469 43 I N 1.006 121.494 120.570 -0.137 0.000 2.365 43 I HA 0.405 4.574 4.170 -0.001 0.000 0.291 43 I C 0.639 176.721 176.117 -0.058 0.000 1.004 43 I CA -0.103 61.161 61.300 -0.061 0.000 1.311 43 I CB 1.649 39.660 38.000 0.018 0.000 1.401 43 I HN 0.686 8.896 8.210 -0.000 0.000 0.491 44 G N 6.384 115.232 108.800 0.081 0.000 2.730 44 G HA2 0.789 4.748 3.960 -0.001 0.000 0.289 44 G HA3 0.789 4.748 3.960 -0.001 0.000 0.289 44 G C -1.101 174.002 174.900 0.338 0.000 1.341 44 G CA -0.610 44.626 45.100 0.227 0.000 0.932 44 G HN 0.442 8.732 8.290 -0.000 0.000 0.481 45 I N 0.304 121.079 120.570 0.341 0.000 2.474 45 I HA 0.297 4.466 4.170 -0.001 0.000 0.294 45 I C -0.265 175.977 176.117 0.207 0.000 1.005 45 I CA -1.055 60.358 61.300 0.188 0.000 1.113 45 I CB 2.339 40.404 38.000 0.109 0.000 1.289 45 I HN 0.043 8.253 8.210 -0.000 0.000 0.436 46 V N 6.831 126.834 119.914 0.148 0.000 2.470 46 V HA 0.033 4.153 4.120 -0.001 0.000 0.276 46 V C 0.957 177.207 176.094 0.259 0.000 1.040 46 V CA 0.031 62.426 62.300 0.159 0.000 1.008 46 V CB 1.371 33.240 31.823 0.077 0.000 0.990 46 V HN 0.623 8.813 8.190 -0.000 0.000 0.477 47 V N 3.700 123.798 119.914 0.308 0.000 2.825 47 V HA 0.108 4.227 4.120 -0.001 0.000 0.246 47 V C 0.795 177.096 176.094 0.344 0.000 1.068 47 V CA 1.318 63.873 62.300 0.427 0.000 1.088 47 V CB 0.243 32.229 31.823 0.270 0.000 0.733 47 V HN 0.994 9.184 8.190 -0.000 0.000 0.468 48 S N -1.815 114.016 115.700 0.218 0.000 2.615 48 S HA 0.678 5.147 4.470 -0.001 0.000 0.268 48 S C -1.339 173.335 174.600 0.123 0.000 1.146 48 S CA -0.689 57.609 58.200 0.163 0.000 0.818 48 S CB 2.092 65.384 63.200 0.154 0.000 1.111 48 S HN -0.055 8.255 8.310 -0.000 0.000 0.465 49 V N 1.218 121.189 119.914 0.095 0.000 2.962 49 V HA 1.022 5.141 4.120 -0.001 0.000 0.313 49 V C -0.146 175.989 176.094 0.068 0.000 1.099 49 V CA 0.091 62.438 62.300 0.079 0.000 0.971 49 V CB 1.470 33.330 31.823 0.061 0.000 1.028 49 V HN 1.724 9.914 8.190 -0.000 0.000 0.430 50 S N 0.351 116.089 115.700 0.062 0.000 2.688 50 S HA 0.294 4.763 4.470 -0.001 0.000 0.266 50 S C -1.467 173.161 174.600 0.047 0.000 1.061 50 S CA -0.767 57.464 58.200 0.051 0.000 0.844 50 S CB 1.638 64.868 63.200 0.051 0.000 1.103 50 S HN 0.624 8.934 8.310 -0.000 0.000 0.471 51 D N 1.188 121.611 120.400 0.038 0.000 2.706 51 D HA 0.475 5.114 4.640 -0.001 0.000 0.236 51 D C 0.196 176.514 176.300 0.030 0.000 1.231 51 D CA 0.275 54.295 54.000 0.033 0.000 0.828 51 D CB 0.586 41.402 40.800 0.027 0.000 1.015 51 D HN 0.782 9.152 8.370 -0.000 0.000 0.484 52 A N 0.784 123.624 122.820 0.034 0.000 3.258 52 A HA 0.222 4.541 4.320 -0.001 0.000 0.318 52 A C 0.241 177.842 177.584 0.029 0.000 0.990 52 A CA -0.561 51.493 52.037 0.028 0.000 0.885 52 A CB 0.488 19.504 19.000 0.027 0.000 1.090 52 A HN 0.004 8.154 8.150 -0.000 0.000 0.479 53 S N 0.802 116.519 115.700 0.028 0.000 2.701 53 S HA 0.140 4.609 4.470 -0.001 0.000 0.317 53 S C 0.401 175.008 174.600 0.013 0.000 1.149 53 S CA -0.213 58.002 58.200 0.025 0.000 1.052 53 S CB -0.248 62.968 63.200 0.027 0.000 1.257 53 S HN 0.594 8.904 8.310 -0.000 0.000 0.532 54 E N 3.859 124.064 120.200 0.008 0.000 3.400 54 E HA 0.202 4.551 4.350 -0.001 0.000 0.290 54 E C -0.748 175.848 176.600 -0.007 0.000 1.464 54 E CA 0.250 56.650 56.400 0.000 0.000 1.555 54 E CB -0.232 29.466 29.700 -0.003 0.000 1.262 54 E HN 0.531 8.891 8.360 -0.000 0.000 0.452 55 L N -0.668 120.552 121.223 -0.004 0.000 3.041 55 L HA 0.340 4.679 4.340 -0.001 0.000 0.278 55 L C -2.536 174.332 176.870 -0.004 0.000 1.051 55 L CA -2.014 52.821 54.840 -0.009 0.000 0.957 55 L CB 0.900 42.949 42.059 -0.017 0.000 1.538 55 L HN -0.113 8.117 8.230 -0.000 0.000 0.393 56 P HA 0.247 4.667 4.420 -0.000 0.000 0.271 56 P C -0.706 176.595 177.300 0.000 0.000 1.233 56 P CA -0.142 62.957 63.100 -0.002 0.000 0.764 56 P CB 0.242 31.939 31.700 -0.004 0.000 0.825 57 L N 4.159 125.386 121.223 0.006 0.000 2.533 57 L HA 0.211 4.550 4.340 -0.001 0.000 0.239 57 L C 1.259 178.137 176.870 0.013 0.000 1.376 57 L CA 0.988 55.836 54.840 0.012 0.000 1.240 57 L CB -1.367 40.702 42.059 0.016 0.000 1.487 57 L HN 0.482 8.712 8.230 -0.000 0.000 0.419 58 N N -0.785 117.921 118.700 0.010 0.000 2.004 58 N HA -0.122 4.617 4.740 -0.001 0.000 0.282 58 N C 1.170 176.684 175.510 0.007 0.000 1.294 58 N CA 0.413 53.469 53.050 0.012 0.000 0.738 58 N CB 0.357 38.851 38.487 0.010 0.000 1.528 58 N HN 0.484 8.864 8.380 -0.000 0.000 0.642 59 E N 1.050 121.250 120.200 -0.000 0.000 2.230 59 E HA 0.050 4.399 4.350 -0.001 0.000 0.192 59 E C 0.729 177.321 176.600 -0.014 0.000 0.987 59 E CA 0.063 56.460 56.400 -0.006 0.000 0.841 59 E CB 0.219 29.913 29.700 -0.009 0.000 0.783 59 E HN 0.416 8.776 8.360 -0.000 0.000 0.481 60 L N 0.434 121.644 121.223 -0.020 0.000 2.312 60 L HA 0.525 4.864 4.340 -0.001 0.000 0.281 60 L C -0.520 176.345 176.870 -0.008 0.000 1.070 60 L CA -1.156 53.653 54.840 -0.052 0.000 0.805 60 L CB 1.241 43.255 42.059 -0.074 0.000 1.174 60 L HN -0.274 7.956 8.230 -0.000 0.000 0.434 61 K N 2.539 122.942 120.400 0.005 0.000 2.318 61 K HA 0.736 5.055 4.320 -0.001 0.000 0.243 61 K C -0.146 176.566 176.600 0.186 0.000 1.047 61 K CA -0.138 56.207 56.287 0.096 0.000 0.937 61 K CB 0.635 33.216 32.500 0.135 0.000 1.225 61 K HN 0.834 9.084 8.250 -0.000 0.000 0.506 62 A N -0.050 122.885 122.820 0.193 0.000 2.337 62 A HA 0.522 4.841 4.320 -0.001 0.000 0.331 62 A C -0.690 176.999 177.584 0.174 0.000 1.137 62 A CA -0.892 51.260 52.037 0.191 0.000 0.807 62 A CB 0.789 19.855 19.000 0.109 0.000 1.250 62 A HN 0.347 8.497 8.150 -0.000 0.000 0.468 63 V N 1.887 121.868 119.914 0.112 0.000 2.814 63 V HA -0.018 4.101 4.120 -0.001 0.000 0.307 63 V C 1.517 177.614 176.094 0.005 0.000 1.089 63 V CA 0.377 62.673 62.300 -0.007 0.000 1.212 63 V CB 0.800 32.608 31.823 -0.024 0.000 0.912 63 V HN 0.700 8.890 8.190 -0.000 0.000 0.497 64 V N 3.177 123.078 119.914 -0.021 0.000 2.300 64 V HA 0.041 4.160 4.120 -0.001 0.000 0.241 64 V C 0.681 176.769 176.094 -0.010 0.000 1.034 64 V CA 1.748 64.045 62.300 -0.005 0.000 1.021 64 V CB -0.361 31.458 31.823 -0.008 0.000 0.662 64 V HN 1.135 9.325 8.190 -0.000 0.000 0.458 65 E N -1.347 118.839 120.200 -0.024 0.000 2.390 65 E HA 0.550 4.900 4.350 -0.001 0.000 0.280 65 E C -1.449 175.135 176.600 -0.027 0.000 0.992 65 E CA -0.712 55.676 56.400 -0.020 0.000 0.790 65 E CB 2.301 31.992 29.700 -0.015 0.000 1.248 65 E HN -0.088 8.272 8.360 -0.000 0.000 0.447 66 V N 3.325 123.225 119.914 -0.023 0.000 2.539 66 V HA 0.298 4.417 4.120 -0.001 0.000 0.292 66 V C 0.127 176.204 176.094 -0.028 0.000 1.045 66 V CA -0.483 61.800 62.300 -0.027 0.000 0.945 66 V CB 1.032 32.839 31.823 -0.026 0.000 0.993 66 V HN 0.831 9.021 8.190 -0.000 0.000 0.464 67 L N 3.836 125.040 121.223 -0.031 0.000 2.556 67 L HA 0.428 4.767 4.340 -0.001 0.000 0.226 67 L C -0.002 176.840 176.870 -0.047 0.000 1.089 67 L CA 0.142 54.963 54.840 -0.033 0.000 0.864 67 L CB 0.144 42.187 42.059 -0.025 0.000 1.067 67 L HN 0.580 8.810 8.230 -0.000 0.000 0.477 68 D N -0.609 119.757 120.400 -0.056 0.000 2.375 68 D HA 0.237 4.876 4.640 -0.001 0.000 0.247 68 D C 0.417 176.679 176.300 -0.063 0.000 1.061 68 D CA -0.081 53.876 54.000 -0.071 0.000 0.834 68 D CB 2.433 43.173 40.800 -0.100 0.000 1.247 68 D HN -0.195 8.175 8.370 -0.000 0.000 0.489 69 S N 1.455 117.120 115.700 -0.058 0.000 2.362 69 S HA -0.076 4.393 4.470 -0.001 0.000 0.221 69 S C 0.896 175.460 174.600 -0.060 0.000 1.032 69 S CA 0.723 58.893 58.200 -0.050 0.000 0.973 69 S CB 0.093 63.267 63.200 -0.042 0.000 0.849 69 S HN 0.663 8.973 8.310 -0.000 0.000 0.465 70 E N 1.270 121.428 120.200 -0.070 0.000 2.281 70 E HA 0.453 4.802 4.350 -0.001 0.000 0.262 70 E C -3.286 173.249 176.600 -0.108 0.000 0.933 70 E CA -2.848 53.504 56.400 -0.080 0.000 0.809 70 E CB 0.699 30.360 29.700 -0.066 0.000 1.242 70 E HN -0.132 8.228 8.360 -0.000 0.000 0.418 71 P HA -0.118 4.302 4.420 -0.000 0.000 0.261 71 P C 0.517 177.725 177.300 -0.153 0.000 1.173 71 P CA 0.079 63.075 63.100 -0.174 0.000 0.760 71 P CB 0.721 32.306 31.700 -0.191 0.000 0.783 72 V N 3.988 123.773 119.914 -0.215 0.000 2.970 72 V HA -0.025 4.094 4.120 -0.001 0.000 0.260 72 V C 0.230 176.082 176.094 -0.404 0.000 1.100 72 V CA 1.349 63.446 62.300 -0.340 0.000 1.122 72 V CB -0.668 30.858 31.823 -0.494 0.000 0.721 72 V HN 0.321 8.511 8.190 -0.000 0.000 0.483 73 F N -0.786 119.146 119.950 -0.029 0.000 2.556 73 F HA 0.468 4.994 4.527 -0.001 0.000 0.327 73 F C 0.745 176.575 175.800 0.050 0.000 1.059 73 F CA -0.764 57.270 58.000 0.056 0.000 0.953 73 F CB 1.308 40.427 39.000 0.199 0.000 1.227 73 F HN -0.376 7.924 8.300 -0.000 0.000 0.478 74 T N -0.067 114.665 114.554 0.296 0.000 2.900 74 T HA -0.027 4.323 4.350 -0.001 0.000 0.307 74 T C 1.040 175.896 174.700 0.260 0.000 1.065 74 T CA 0.228 62.454 62.100 0.209 0.000 1.105 74 T CB 0.368 69.335 68.868 0.165 0.000 0.979 74 T HN 0.653 8.893 8.240 -0.000 0.000 0.544 75 H N 1.751 120.892 119.070 0.118 0.000 2.390 75 H HA -0.103 4.453 4.556 -0.001 0.000 0.298 75 H C 2.230 177.668 175.328 0.183 0.000 1.106 75 H CA 2.412 58.542 56.048 0.136 0.000 1.297 75 H CB 0.012 29.818 29.762 0.075 0.000 1.375 75 H HN 0.526 8.806 8.280 -0.000 0.000 0.509 76 S N -1.664 114.105 115.700 0.115 0.000 2.458 76 S HA 0.001 4.470 4.470 -0.001 0.000 0.223 76 S C 2.231 176.854 174.600 0.039 0.000 1.019 76 S CA 0.558 58.773 58.200 0.025 0.000 0.937 76 S CB -0.345 62.882 63.200 0.044 0.000 0.788 76 S HN 0.183 8.493 8.310 -0.000 0.000 0.511 77 V N 1.171 121.146 119.914 0.101 0.000 2.515 77 V HA -0.083 4.036 4.120 -0.001 0.000 0.250 77 V C 2.125 178.237 176.094 0.030 0.000 1.058 77 V CA 1.619 63.967 62.300 0.079 0.000 1.064 77 V CB -0.758 31.157 31.823 0.153 0.000 0.675 77 V HN 0.734 8.924 8.190 -0.000 0.000 0.461 78 W N 1.081 122.318 121.300 -0.105 0.000 2.354 78 W HA -0.210 4.450 4.660 -0.001 0.000 0.315 78 W C 2.640 179.076 176.519 -0.138 0.000 1.206 78 W CA 2.008 59.257 57.345 -0.160 0.000 1.290 78 W CB -0.262 29.158 29.460 -0.066 0.000 1.152 78 W HN 0.146 8.326 8.180 -0.000 0.000 0.489 79 R N 0.606 121.063 120.500 -0.073 0.000 2.083 79 R HA -0.233 4.106 4.340 -0.001 0.000 0.237 79 R C 2.495 178.736 176.300 -0.098 0.000 1.137 79 R CA 1.783 57.797 56.100 -0.144 0.000 0.951 79 R CB -1.020 29.204 30.300 -0.126 0.000 0.851 79 R HN 0.206 8.476 8.270 -0.000 0.000 0.434 80 L N 1.353 122.545 121.223 -0.053 0.000 2.012 80 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 80 L C 2.207 179.118 176.870 0.069 0.000 1.073 80 L CA 1.765 56.633 54.840 0.047 0.000 0.748 80 L CB -0.828 41.246 42.059 0.026 0.000 0.891 80 L HN 0.370 8.600 8.230 -0.000 0.000 0.431 81 L N -0.806 120.336 121.223 -0.136 0.000 2.046 81 L HA -0.266 4.073 4.340 -0.001 0.000 0.208 81 L C 2.669 179.381 176.870 -0.263 0.000 1.077 81 L CA 0.933 55.634 54.840 -0.231 0.000 0.747 81 L CB -0.432 41.357 42.059 -0.450 0.000 0.896 81 L HN 0.298 8.528 8.230 -0.000 0.000 0.432 82 L N -1.629 119.354 121.223 -0.401 0.000 2.093 82 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 82 L C 2.438 179.233 176.870 -0.125 0.000 1.085 82 L CA 1.467 56.102 54.840 -0.342 0.000 0.755 82 L CB -0.699 41.095 42.059 -0.442 0.000 0.904 82 L HN 0.484 8.714 8.230 -0.000 0.000 0.435 83 W N 1.348 122.540 121.300 -0.179 0.000 2.355 83 W HA -0.218 4.441 4.660 -0.001 0.000 0.309 83 W C 2.558 179.074 176.519 -0.005 0.000 1.206 83 W CA 1.832 59.119 57.345 -0.097 0.000 1.284 83 W CB -0.261 29.135 29.460 -0.106 0.000 1.145 83 W HN 0.084 8.264 8.180 -0.000 0.000 0.502 84 A N 1.002 123.720 122.820 -0.169 0.000 1.908 84 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 84 A C 2.161 179.676 177.584 -0.114 0.000 1.181 84 A CA 2.888 54.776 52.037 -0.249 0.000 0.627 84 A CB -1.611 17.443 19.000 0.090 0.000 0.818 84 A HN 0.507 8.657 8.150 -0.000 0.000 0.445 85 A N -0.189 122.575 122.820 -0.092 0.000 1.883 85 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 85 A C 2.005 179.487 177.584 -0.169 0.000 1.186 85 A CA 2.005 54.011 52.037 -0.051 0.000 0.624 85 A CB -0.628 18.328 19.000 -0.074 0.000 0.822 85 A HN 0.674 8.824 8.150 -0.000 0.000 0.444 86 D N -2.115 118.134 120.400 -0.252 0.000 2.103 86 D HA -0.183 4.457 4.640 -0.001 0.000 0.199 86 D C 1.824 177.848 176.300 -0.459 0.000 0.978 86 D CA 1.401 55.209 54.000 -0.321 0.000 0.829 86 D CB -0.202 40.466 40.800 -0.220 0.000 0.981 86 D HN 0.468 8.838 8.370 -0.000 0.000 0.464 87 Y N -0.011 119.851 120.300 -0.730 0.000 2.293 87 Y HA -0.173 4.377 4.550 -0.000 0.000 0.291 87 Y C 1.155 176.624 175.900 -0.719 0.000 1.137 87 Y CA 1.488 59.089 58.100 -0.831 0.000 1.202 87 Y CB -0.215 37.417 38.460 -1.379 0.000 0.990 87 Y HN 0.036 8.316 8.280 -0.000 0.000 0.537 88 Y N -1.009 119.080 120.300 -0.353 0.000 2.485 88 Y HA 0.167 4.715 4.550 -0.002 0.000 0.260 88 Y C -0.079 175.542 175.900 -0.465 0.000 1.173 88 Y CA -0.057 57.832 58.100 -0.353 0.000 1.252 88 Y CB -0.337 37.963 38.460 -0.266 0.000 1.123 88 Y HN 0.126 8.406 8.280 -0.000 0.000 0.524 89 H N -0.688 118.148 119.070 -0.391 0.000 2.672 89 H HA -0.217 4.338 4.556 -0.001 0.000 0.325 89 H C -0.865 174.271 175.328 -0.320 0.000 1.158 89 H CA 0.371 56.233 56.048 -0.309 0.000 1.134 89 H CB -2.273 27.332 29.762 -0.260 0.000 1.553 89 H HN 0.544 8.824 8.280 -0.000 0.000 0.419 90 H N -0.815 118.280 119.070 0.042 0.000 2.524 90 H HA 0.386 4.941 4.556 -0.002 0.000 0.353 90 H C -2.140 173.197 175.328 0.016 0.000 1.136 90 H CA -2.431 53.638 56.048 0.035 0.000 1.193 90 H CB 1.452 31.230 29.762 0.027 0.000 1.558 90 H HN 0.074 8.354 8.280 -0.000 0.000 0.515 91 P HA -0.071 4.349 4.420 -0.000 0.000 0.267 91 P C 0.706 178.067 177.300 0.102 0.000 1.205 91 P CA 0.007 63.173 63.100 0.109 0.000 0.765 91 P CB 0.657 32.428 31.700 0.118 0.000 0.828 92 I N 4.249 124.859 120.570 0.066 0.000 2.151 92 I HA -0.189 3.980 4.170 -0.001 0.000 0.243 92 I C 2.028 178.203 176.117 0.096 0.000 1.080 92 I CA 2.262 63.585 61.300 0.038 0.000 1.339 92 I CB -1.170 36.837 38.000 0.011 0.000 1.039 92 I HN 0.488 8.698 8.210 -0.000 0.000 0.409 93 G N -0.369 108.529 108.800 0.164 0.000 2.470 93 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.220 93 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.220 93 G C 1.499 176.557 174.900 0.263 0.000 1.121 93 G CA 0.914 46.174 45.100 0.267 0.000 0.766 93 G HN 0.516 8.806 8.290 -0.000 0.000 0.553 94 D N 0.424 120.929 120.400 0.175 0.000 2.103 94 D HA -0.089 4.551 4.640 -0.001 0.000 0.199 94 D C 2.668 179.109 176.300 0.235 0.000 0.978 94 D CA 0.879 54.996 54.000 0.195 0.000 0.829 94 D CB -0.191 40.724 40.800 0.192 0.000 0.981 94 D HN 0.172 8.542 8.370 -0.000 0.000 0.464 95 V N 1.357 121.355 119.914 0.140 0.000 2.261 95 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 95 V C 2.909 179.037 176.094 0.057 0.000 1.047 95 V CA 1.150 63.493 62.300 0.071 0.000 1.015 95 V CB -0.568 31.254 31.823 -0.002 0.000 0.642 95 V HN 0.246 8.436 8.190 -0.000 0.000 0.446 96 L N -1.189 120.047 121.223 0.022 0.000 1.971 96 L HA -0.227 4.113 4.340 -0.001 0.000 0.215 96 L C 2.455 179.361 176.870 0.059 0.000 1.072 96 L CA 2.050 56.872 54.840 -0.031 0.000 0.758 96 L CB -0.705 41.331 42.059 -0.037 0.000 0.889 96 L HN 0.254 8.484 8.230 -0.000 0.000 0.433 97 F N -1.338 118.662 119.950 0.084 0.000 2.259 97 F HA -0.152 4.374 4.527 -0.002 0.000 0.298 97 F C 2.704 178.499 175.800 -0.008 0.000 1.088 97 F CA 0.994 59.011 58.000 0.028 0.000 1.358 97 F CB -0.455 38.490 39.000 -0.092 0.000 1.040 97 F HN 0.134 8.434 8.300 -0.000 0.000 0.505 98 H N -0.697 118.502 119.070 0.213 0.000 2.423 98 H HA 0.065 4.620 4.556 -0.001 0.000 0.297 98 H C 2.258 177.647 175.328 0.101 0.000 1.075 98 H CA 1.172 57.292 56.048 0.120 0.000 1.342 98 H CB -0.358 29.436 29.762 0.054 0.000 1.395 98 H HN 0.260 8.540 8.280 -0.000 0.000 0.530 99 A N 0.817 123.769 122.820 0.220 0.000 2.016 99 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 99 A C 2.425 180.158 177.584 0.249 0.000 1.162 99 A CA 0.435 52.578 52.037 0.177 0.000 0.662 99 A CB -0.492 18.561 19.000 0.088 0.000 0.812 99 A HN 0.231 8.381 8.150 -0.000 0.000 0.450 100 L N 0.797 122.195 121.223 0.293 0.000 1.963 100 L HA -0.119 4.220 4.340 -0.001 0.000 0.220 100 L C -0.733 176.204 176.870 0.111 0.000 1.076 100 L CA 2.812 57.783 54.840 0.218 0.000 0.772 100 L CB -1.352 40.749 42.059 0.071 0.000 0.892 100 L HN 0.193 8.423 8.230 -0.000 0.000 0.435 101 P HA -0.136 4.284 4.420 -0.000 0.000 0.218 101 P C 2.055 179.398 177.300 0.071 0.000 1.148 101 P CA 1.612 64.754 63.100 0.070 0.000 0.822 101 P CB -0.028 31.720 31.700 0.079 0.000 0.784 102 I N -1.405 119.221 120.570 0.094 0.000 2.406 102 I HA -0.119 4.050 4.170 -0.001 0.000 0.249 102 I C 2.235 178.401 176.117 0.083 0.000 1.122 102 I CA 0.713 62.061 61.300 0.079 0.000 1.431 102 I CB -0.328 37.718 38.000 0.077 0.000 1.087 102 I HN -0.047 8.163 8.210 -0.000 0.000 0.424 103 L N 0.972 122.267 121.223 0.120 0.000 2.095 103 L HA -0.021 4.318 4.340 -0.001 0.000 0.204 103 L C 1.558 178.480 176.870 0.086 0.000 1.080 103 L CA 1.516 56.435 54.840 0.131 0.000 0.759 103 L CB -0.433 41.771 42.059 0.243 0.000 0.914 103 L HN 0.166 8.396 8.230 -0.000 0.000 0.439 104 L N 1.985 123.242 121.223 0.057 0.000 2.869 104 L HA -0.047 4.292 4.340 -0.001 0.000 0.240 104 L C 0.139 177.018 176.870 0.014 0.000 1.448 104 L CA 0.008 54.855 54.840 0.011 0.000 1.158 104 L CB -0.830 41.209 42.059 -0.033 0.000 1.497 104 L HN 0.391 8.621 8.230 -0.000 0.000 0.447 105 R N 0.000 120.515 120.500 0.025 0.000 2.786 105 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 105 R CA 0.000 56.112 56.100 0.021 0.000 0.921 105 R CB 0.000 30.306 30.300 0.011 0.000 0.687 105 R HN 0.000 8.270 8.270 -0.000 0.000 0.535