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 2a3j_1_A DATA FIRST_RESID 22 DATA SEQUENCE TPPHTEPSQV VLITNINPEV PKEKLQALLY ALASSQGDIL DIVVDLSDDN DATA SEQUENCE SGKAYIVFAT QESAQAFVEA FQGYPFQGNP LVITFSETPQ SQVAED 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 22 T HA 0.000 4.360 4.350 0.017 0.000 0.228 22 T C 0.000 174.721 174.700 0.035 0.000 1.109 22 T CA 0.000 62.113 62.100 0.022 0.000 1.349 22 T CB 0.000 68.878 68.868 0.016 0.000 0.612 23 P HA 0.290 4.755 4.420 0.075 0.000 0.269 23 P C -1.628 175.742 177.300 0.117 0.000 1.252 23 P CA -0.873 62.288 63.100 0.101 0.000 0.780 23 P CB 0.893 32.695 31.700 0.171 0.000 0.829 24 P HA -0.154 4.295 4.420 0.049 0.000 0.217 24 P C -0.791 176.584 177.300 0.124 0.000 1.151 24 P CA 0.427 63.565 63.100 0.064 0.000 0.828 24 P CB 0.382 32.098 31.700 0.025 0.000 0.788 25 H N -2.448 116.582 119.070 -0.066 0.000 3.304 25 H HA -0.206 4.282 4.556 -0.113 0.000 0.323 25 H C -0.392 174.889 175.328 -0.079 0.000 0.959 25 H CA 0.359 56.358 56.048 -0.082 0.000 1.005 25 H CB -0.746 28.980 29.762 -0.059 0.000 1.553 25 H HN 0.068 8.374 8.280 0.045 0.000 0.352 26 T N 3.578 118.070 114.554 -0.103 0.000 3.378 26 T HA 0.198 4.533 4.350 -0.024 0.000 0.359 26 T C -0.691 173.949 174.700 -0.100 0.000 1.815 26 T CA -0.739 61.316 62.100 -0.075 0.000 1.509 26 T CB -0.054 68.768 68.868 -0.076 0.000 1.049 26 T HN 0.308 8.413 8.240 -0.225 0.000 0.705 27 E N 1.484 121.648 120.200 -0.061 0.000 8.367 27 E HA -0.251 4.084 4.350 -0.025 0.000 0.467 27 E C -2.175 174.360 176.600 -0.108 0.000 0.968 27 E CA -0.013 56.353 56.400 -0.056 0.000 1.684 27 E CB -0.734 28.942 29.700 -0.039 0.000 0.997 27 E HN 0.039 8.388 8.360 -0.019 0.000 0.275 28 P HA 0.002 4.345 4.420 -0.127 0.000 0.272 28 P C -1.531 175.728 177.300 -0.068 0.000 1.230 28 P CA -0.203 62.847 63.100 -0.082 0.000 0.788 28 P CB 0.688 32.367 31.700 -0.035 0.000 0.949 29 S N -0.504 115.164 115.700 -0.053 0.000 2.461 29 S HA 0.212 4.701 4.470 0.032 0.000 0.245 29 S C -0.722 173.935 174.600 0.095 0.000 1.039 29 S CA -0.306 57.910 58.200 0.025 0.000 1.077 29 S CB 1.810 65.034 63.200 0.040 0.000 1.171 29 S HN -0.098 8.171 8.310 -0.068 0.000 0.433 30 Q N 3.899 123.750 119.800 0.084 0.000 2.247 30 Q HA -0.029 4.391 4.340 0.132 0.000 0.205 30 Q C -1.690 174.395 176.000 0.142 0.000 0.896 30 Q CA 0.615 56.484 55.803 0.110 0.000 0.950 30 Q CB 0.342 29.119 28.738 0.065 0.000 1.054 30 Q HN 0.553 8.856 8.270 0.056 0.000 0.482 31 V N -8.505 111.504 119.914 0.158 0.000 2.925 31 V HA 0.558 4.879 4.120 0.139 -0.118 0.311 31 V C -2.493 173.721 176.094 0.201 0.000 1.104 31 V CA -2.843 59.545 62.300 0.147 0.000 0.954 31 V CB 3.750 35.615 31.823 0.071 0.000 1.022 31 V HN -0.883 7.305 8.190 0.163 0.100 0.427 32 V N -3.646 116.377 119.914 0.181 0.000 2.735 32 V HA 0.607 4.875 4.120 0.139 -0.065 0.310 32 V C -2.344 173.841 176.094 0.152 0.000 1.061 32 V CA -3.014 59.371 62.300 0.141 0.000 0.913 32 V CB 3.245 35.129 31.823 0.102 0.000 1.005 32 V HN 0.089 8.264 8.190 0.149 0.104 0.428 33 L N 6.946 128.255 121.223 0.144 0.000 2.287 33 L HA 0.619 5.208 4.340 0.208 -0.125 0.287 33 L C -1.893 174.983 176.870 0.009 0.000 1.022 33 L CA -1.519 53.417 54.840 0.159 0.000 0.814 33 L CB 2.054 44.273 42.059 0.267 0.000 1.217 33 L HN 0.303 8.505 8.230 0.109 0.093 0.420 34 I N 1.299 121.812 120.570 -0.094 0.000 2.525 34 I HA 0.739 4.996 4.170 -0.031 -0.106 0.301 34 I C -1.256 174.798 176.117 -0.105 0.000 0.992 34 I CA -2.410 58.845 61.300 -0.075 0.000 1.162 34 I CB 2.089 40.052 38.000 -0.062 0.000 1.332 34 I HN 0.708 8.700 8.210 -0.191 0.103 0.458 35 T N -0.141 114.389 114.554 -0.040 0.000 2.696 35 T HA 0.432 4.746 4.350 -0.060 0.000 0.291 35 T C -0.154 174.553 174.700 0.012 0.000 1.095 35 T CA -1.995 60.088 62.100 -0.029 0.000 1.026 35 T CB 2.720 71.579 68.868 -0.016 0.000 1.390 35 T HN -0.415 7.818 8.240 -0.012 0.000 0.513 36 N N -1.757 116.952 118.700 0.015 0.000 2.735 36 N HA -0.357 4.396 4.740 0.022 0.000 0.248 36 N C -1.563 173.977 175.510 0.051 0.000 1.083 36 N CA 1.311 54.379 53.050 0.030 0.000 0.703 36 N CB -0.498 38.011 38.487 0.036 0.000 1.005 36 N HN 0.203 8.585 8.380 0.003 0.000 0.550 37 I N -6.374 114.223 120.570 0.046 0.000 2.412 37 I HA 0.296 4.529 4.170 0.104 0.000 0.296 37 I C -1.222 174.917 176.117 0.037 0.000 0.987 37 I CA -1.748 59.596 61.300 0.072 0.000 1.180 37 I CB 1.733 39.789 38.000 0.094 0.000 1.340 37 I HN -0.857 7.357 8.210 0.023 0.010 0.455 38 N N 6.365 125.080 118.700 0.025 0.000 2.427 38 N HA 0.058 4.800 4.740 0.003 0.000 0.269 38 N C -0.094 175.419 175.510 0.004 0.000 1.235 38 N CA -1.420 51.632 53.050 0.003 0.000 0.934 38 N CB 0.540 39.016 38.487 -0.020 0.000 1.121 38 N HN 0.471 8.869 8.380 0.029 0.000 0.480 39 P HA -0.066 4.359 4.420 0.008 0.000 0.234 39 P C 0.599 177.899 177.300 0.001 0.000 1.167 39 P CA 1.241 64.344 63.100 0.005 0.000 0.763 39 P CB 0.244 31.946 31.700 0.004 0.000 0.835 40 E N -2.168 118.029 120.200 -0.005 0.000 2.219 40 E HA -0.253 4.093 4.350 -0.006 0.000 0.198 40 E C 0.292 176.887 176.600 -0.007 0.000 0.998 40 E CA 1.982 58.378 56.400 -0.008 0.000 0.818 40 E CB -0.044 29.647 29.700 -0.015 0.000 0.741 40 E HN 0.210 8.489 8.360 -0.006 0.077 0.477 41 V N 0.666 120.576 119.914 -0.006 0.000 2.439 41 V HA 0.233 4.350 4.120 -0.005 0.000 0.282 41 V C -2.402 173.697 176.094 0.008 0.000 1.039 41 V CA -3.676 58.623 62.300 -0.002 0.000 0.913 41 V CB 1.522 33.341 31.823 -0.006 0.000 0.983 41 V HN -0.724 7.428 8.190 -0.006 0.034 0.460 42 P HA 0.327 4.752 4.420 0.010 0.000 0.271 42 P C 0.137 177.447 177.300 0.017 0.000 1.218 42 P CA -0.732 62.374 63.100 0.011 0.000 0.780 42 P CB 1.120 32.824 31.700 0.007 0.000 0.901 43 K N 3.752 124.162 120.400 0.017 0.000 2.127 43 K HA -0.456 3.880 4.320 0.026 0.000 0.208 43 K C 2.053 178.666 176.600 0.021 0.000 1.047 43 K CA 3.897 60.196 56.287 0.021 0.000 0.927 43 K CB -0.184 32.327 32.500 0.017 0.000 0.716 43 K HN 0.490 8.749 8.250 0.014 0.000 0.450 44 E N -2.259 117.949 120.200 0.014 0.000 2.049 44 E HA -0.343 4.011 4.350 0.006 0.000 0.198 44 E C 2.358 178.967 176.600 0.015 0.000 1.007 44 E CA 3.527 59.933 56.400 0.009 0.000 0.809 44 E CB -0.323 29.379 29.700 0.004 0.000 0.749 44 E HN 0.410 8.756 8.360 0.012 0.021 0.450 45 K N -1.219 119.193 120.400 0.020 0.000 2.067 45 K HA -0.149 4.185 4.320 0.024 0.000 0.203 45 K C 2.336 178.968 176.600 0.053 0.000 1.048 45 K CA 2.254 58.558 56.287 0.028 0.000 0.954 45 K CB 0.026 32.537 32.500 0.019 0.000 0.737 45 K HN -0.613 7.647 8.250 0.017 0.000 0.444 46 L N 0.008 121.266 121.223 0.057 0.000 1.971 46 L HA -0.482 3.934 4.340 0.128 0.000 0.215 46 L C 1.236 178.172 176.870 0.110 0.000 1.072 46 L CA 3.869 58.768 54.840 0.098 0.000 0.758 46 L CB -0.259 41.847 42.059 0.079 0.000 0.889 46 L HN 0.448 8.600 8.230 0.040 0.103 0.433 47 Q N -1.502 118.338 119.800 0.066 0.000 2.077 47 Q HA -0.536 3.828 4.340 0.039 0.000 0.206 47 Q C 1.952 177.997 176.000 0.075 0.000 0.989 47 Q CA 3.372 59.207 55.803 0.053 0.000 0.853 47 Q CB -0.133 28.625 28.738 0.034 0.000 0.907 47 Q HN 0.115 8.296 8.270 0.050 0.119 0.418 48 A N -1.250 121.607 122.820 0.061 0.000 1.948 48 A HA -0.276 4.057 4.320 0.022 0.000 0.220 48 A C 2.355 180.001 177.584 0.102 0.000 1.177 48 A CA 3.074 55.142 52.037 0.052 0.000 0.636 48 A CB -1.026 17.988 19.000 0.025 0.000 0.815 48 A HN -0.438 7.738 8.150 0.047 0.002 0.449 49 L N -1.447 119.860 121.223 0.140 0.000 2.044 49 L HA -0.188 4.266 4.340 0.190 0.000 0.205 49 L C 1.986 178.949 176.870 0.156 0.000 1.075 49 L CA 2.521 57.489 54.840 0.213 0.000 0.747 49 L CB -0.739 41.533 42.059 0.355 0.000 0.903 49 L HN -0.509 7.686 8.230 0.135 0.116 0.435 50 L N -2.029 119.246 121.223 0.087 0.000 2.129 50 L HA -0.516 3.692 4.340 -0.220 0.000 0.212 50 L C 2.483 179.254 176.870 -0.165 0.000 1.087 50 L CA 3.383 58.160 54.840 -0.106 0.000 0.757 50 L CB -0.842 41.147 42.059 -0.116 0.000 0.896 50 L HN -0.189 8.121 8.230 0.133 0.000 0.434 51 Y N -0.281 119.923 120.300 -0.159 0.000 2.184 51 Y HA -0.464 3.921 4.550 -0.275 0.000 0.290 51 Y C 1.207 177.033 175.900 -0.123 0.000 1.129 51 Y CA 3.516 61.509 58.100 -0.179 0.000 1.144 51 Y CB -0.227 38.159 38.460 -0.123 0.000 0.995 51 Y HN 0.019 8.355 8.280 0.129 0.021 0.513 52 A N -0.322 122.630 122.820 0.220 0.000 1.873 52 A HA -0.408 4.039 4.320 0.211 0.000 0.218 52 A C 2.295 179.942 177.584 0.105 0.000 1.193 52 A CA 3.249 55.388 52.037 0.169 0.000 0.629 52 A CB -0.934 18.151 19.000 0.142 0.000 0.826 52 A HN -0.458 7.813 8.150 0.202 0.000 0.447 53 L N -3.498 117.754 121.223 0.049 0.000 2.056 53 L HA -0.409 4.010 4.340 0.131 0.000 0.207 53 L C 2.328 179.204 176.870 0.009 0.000 1.078 53 L CA 2.459 57.316 54.840 0.029 0.000 0.749 53 L CB -0.513 41.472 42.059 -0.124 0.000 0.901 53 L HN -0.327 7.928 8.230 0.042 0.000 0.433 54 A N -1.060 121.577 122.820 -0.305 0.000 1.865 54 A HA -0.430 3.320 4.320 -0.950 0.000 0.217 54 A C 2.293 179.826 177.584 -0.085 0.000 1.191 54 A CA 2.831 54.564 52.037 -0.506 0.000 0.623 54 A CB -0.868 17.635 19.000 -0.830 0.000 0.826 54 A HN -0.227 7.663 8.150 -0.329 0.063 0.444 55 S N -2.115 113.514 115.700 -0.119 0.000 2.400 55 S HA -0.307 4.322 4.470 -0.028 -0.175 0.232 55 S C 1.365 176.015 174.600 0.083 0.000 1.025 55 S CA 2.813 61.014 58.200 0.002 0.000 0.993 55 S CB 0.004 63.269 63.200 0.108 0.000 0.808 55 S HN 0.319 8.521 8.310 -0.180 0.000 0.478 56 S N -1.441 114.328 115.700 0.115 0.000 2.440 56 S HA -0.232 4.311 4.470 0.121 0.000 0.238 56 S C 0.896 175.592 174.600 0.159 0.000 1.010 56 S CA 2.222 60.511 58.200 0.149 0.000 0.972 56 S CB 0.080 63.403 63.200 0.205 0.000 0.774 56 S HN -0.595 7.650 8.310 0.100 0.125 0.501 57 Q N -1.679 118.231 119.800 0.182 0.000 2.619 57 Q HA 0.194 4.609 4.340 0.125 0.000 0.195 57 Q C 0.321 176.366 176.000 0.074 0.000 0.910 57 Q CA 0.541 56.432 55.803 0.147 0.000 0.862 57 Q CB 2.174 31.045 28.738 0.221 0.000 1.123 57 Q HN -0.292 7.920 8.270 0.188 0.171 0.636 58 G N -1.064 107.775 108.800 0.066 0.000 2.600 58 G HA2 0.340 4.333 3.960 0.054 0.000 0.303 58 G HA3 0.340 4.296 3.960 -0.006 0.000 0.303 58 G C -2.347 172.675 174.900 0.202 0.000 1.253 58 G CA -1.409 43.741 45.100 0.083 0.000 0.974 58 G HN -0.400 7.948 8.290 0.097 0.000 0.483 59 D N -0.121 120.366 120.400 0.144 0.000 2.372 59 D HA 0.007 4.644 4.640 -0.006 0.000 0.243 59 D C -0.909 175.368 176.300 -0.038 0.000 1.121 59 D CA 1.248 55.275 54.000 0.044 0.000 0.898 59 D CB 1.782 42.603 40.800 0.035 0.000 1.202 59 D HN -0.136 8.305 8.370 0.118 0.000 0.428 60 I N 0.556 120.946 120.570 -0.301 0.000 2.377 60 I HA 0.097 4.030 4.170 -0.634 -0.143 0.293 60 I C 0.352 176.301 176.117 -0.281 0.000 0.987 60 I CA -0.651 60.322 61.300 -0.546 0.000 1.185 60 I CB 1.638 39.018 38.000 -1.033 0.000 1.341 60 I HN 0.099 8.143 8.210 -0.277 0.000 0.455 61 L N 6.745 127.829 121.223 -0.231 0.000 2.408 61 L HA 0.152 4.453 4.340 -0.066 0.000 0.215 61 L C -0.046 176.768 176.870 -0.094 0.000 1.081 61 L CA 0.437 55.212 54.840 -0.109 0.000 0.840 61 L CB 0.598 42.614 42.059 -0.071 0.000 1.002 61 L HN 0.595 8.538 8.230 -0.301 0.106 0.468 62 D N -2.522 117.786 120.400 -0.153 0.000 2.334 62 D HA 0.001 4.612 4.640 -0.049 0.000 0.182 62 D C -2.291 173.923 176.300 -0.143 0.000 1.157 62 D CA 0.431 54.372 54.000 -0.098 0.000 0.807 62 D CB 2.763 43.528 40.800 -0.059 0.000 2.649 62 D HN -0.713 7.507 8.370 -0.251 0.000 0.494 63 I N 4.539 125.048 120.570 -0.101 0.000 2.307 63 I HA 0.179 4.346 4.170 -0.173 -0.101 0.289 63 I C -0.836 175.266 176.117 -0.025 0.000 1.021 63 I CA -0.757 60.477 61.300 -0.110 0.000 1.224 63 I CB 0.853 38.790 38.000 -0.105 0.000 1.376 63 I HN 0.059 8.246 8.210 -0.038 0.000 0.470 64 V N 8.587 128.512 119.914 0.019 0.000 2.617 64 V HA 0.148 4.303 4.120 0.059 0.000 0.298 64 V C -1.489 174.673 176.094 0.113 0.000 1.048 64 V CA -1.289 61.068 62.300 0.095 0.000 0.964 64 V CB 1.906 33.826 31.823 0.162 0.000 1.004 64 V HN 0.820 9.019 8.190 0.014 0.000 0.466 65 V N 3.508 123.478 119.914 0.093 0.000 2.808 65 V HA 0.122 4.228 4.120 -0.023 0.000 0.308 65 V C -0.939 175.192 176.094 0.063 0.000 1.099 65 V CA -2.100 60.222 62.300 0.037 0.000 0.920 65 V CB 3.851 35.681 31.823 0.011 0.000 1.014 65 V HN 0.146 8.390 8.190 0.090 0.000 0.425 66 D N 5.873 126.291 120.400 0.031 0.000 2.169 66 D HA -0.104 4.605 4.640 0.114 0.000 0.253 66 D C -0.268 176.054 176.300 0.037 0.000 1.257 66 D CA 0.260 54.294 54.000 0.058 0.000 0.976 66 D CB 0.428 41.242 40.800 0.025 0.000 1.195 66 D HN -0.229 8.110 8.370 -0.052 0.000 0.534 67 L N -6.297 114.946 121.223 0.033 0.000 2.653 67 L HA 0.221 4.575 4.340 0.024 0.000 0.232 67 L C -0.225 176.655 176.870 0.016 0.000 1.169 67 L CA -0.968 53.887 54.840 0.024 0.000 0.951 67 L CB -1.881 40.192 42.059 0.024 0.000 1.181 67 L HN -0.168 8.086 8.230 0.039 0.000 0.460 68 S N -0.682 115.024 115.700 0.011 0.000 3.524 68 S HA -0.482 4.044 4.470 0.002 -0.054 0.377 68 S C -0.144 174.461 174.600 0.007 0.000 0.949 68 S CA 0.338 58.542 58.200 0.007 0.000 1.264 68 S CB -0.933 62.272 63.200 0.008 0.000 0.918 68 S HN -0.214 8.374 8.310 0.009 -0.272 0.517 69 D N 0.898 121.303 120.400 0.008 0.000 2.223 69 D HA -0.089 4.557 4.640 0.010 0.000 0.250 69 D C -0.483 175.821 176.300 0.007 0.000 1.287 69 D CA 1.154 55.159 54.000 0.009 0.000 0.977 69 D CB 0.750 41.557 40.800 0.012 0.000 1.177 69 D HN -0.494 8.026 8.370 0.008 -0.145 0.536 70 D N -3.202 117.202 120.400 0.007 0.000 2.423 70 D HA 0.009 4.652 4.640 0.004 0.000 0.208 70 D C -0.102 176.202 176.300 0.006 0.000 1.068 70 D CA 1.056 55.059 54.000 0.005 0.000 0.860 70 D CB 0.704 41.507 40.800 0.005 0.000 0.992 70 D HN -0.088 8.287 8.370 0.008 0.000 0.504 71 N N -2.190 116.514 118.700 0.007 0.000 2.166 71 N HA 0.134 4.878 4.740 0.007 0.000 0.213 71 N C -0.045 175.470 175.510 0.009 0.000 1.222 71 N CA 0.220 53.275 53.050 0.008 0.000 0.900 71 N CB 0.878 39.370 38.487 0.009 0.000 1.055 71 N HN -0.281 8.104 8.380 0.008 0.000 0.515 72 S N 0.458 116.163 115.700 0.009 0.000 2.583 72 S HA 0.020 4.496 4.470 0.010 0.000 0.203 72 S C -0.529 174.070 174.600 -0.002 0.000 0.952 72 S CA 0.881 59.086 58.200 0.007 0.000 0.887 72 S CB 0.771 63.979 63.200 0.012 0.000 0.857 72 S HN -0.494 7.821 8.310 0.008 0.000 0.611 73 G N 2.276 111.073 108.800 -0.005 0.000 2.330 73 G HA2 -0.360 3.648 3.960 -0.010 0.000 0.239 73 G HA3 -0.360 3.732 3.960 -0.002 -0.133 0.239 73 G C -2.074 172.806 174.900 -0.033 0.000 0.818 73 G CA 0.669 45.763 45.100 -0.011 0.000 1.189 73 G HN 0.117 8.407 8.290 -0.000 0.000 0.337 74 K N 1.893 122.249 120.400 -0.075 0.000 2.507 74 K HA 0.176 4.423 4.320 -0.122 0.000 0.284 74 K C -2.820 173.612 176.600 -0.280 0.000 1.038 74 K CA -1.272 54.917 56.287 -0.163 0.000 0.903 74 K CB 3.155 35.541 32.500 -0.190 0.000 1.531 74 K HN 0.147 8.868 8.250 -0.065 -0.510 0.430 75 A N -3.088 119.421 122.820 -0.517 0.000 2.467 75 A HA 0.704 4.627 4.320 -0.661 0.000 0.301 75 A C -2.758 174.274 177.584 -0.920 0.000 1.126 75 A CA 0.067 51.728 52.037 -0.626 0.000 0.632 75 A CB 3.062 21.925 19.000 -0.228 0.000 1.331 75 A HN 0.394 8.235 8.150 -0.516 0.000 0.482 76 Y N -4.664 115.613 120.300 -0.038 0.000 2.396 76 Y HA 0.633 5.328 4.550 -0.040 -0.168 0.332 76 Y C -1.459 174.371 175.900 -0.117 0.000 1.034 76 Y CA -1.493 56.575 58.100 -0.054 0.000 1.057 76 Y CB 3.196 41.636 38.460 -0.034 0.000 1.220 76 Y HN 0.697 8.814 8.280 -0.083 0.113 0.440 77 I N 2.455 123.000 120.570 -0.040 0.000 2.328 77 I HA 0.120 4.115 4.170 -0.291 0.000 0.287 77 I C -1.079 174.853 176.117 -0.310 0.000 1.012 77 I CA -0.847 60.284 61.300 -0.282 0.000 1.195 77 I CB 1.152 38.861 38.000 -0.485 0.000 1.350 77 I HN 0.572 8.788 8.210 0.009 0.000 0.464 78 V N 7.723 127.441 119.914 -0.326 0.000 2.461 78 V HA 0.095 4.274 4.120 -0.071 -0.102 0.275 78 V C -0.595 175.251 176.094 -0.414 0.000 1.047 78 V CA -0.795 61.369 62.300 -0.226 0.000 0.955 78 V CB -1.003 30.741 31.823 -0.132 0.000 0.988 78 V HN 0.232 8.239 8.190 -0.305 0.000 0.471 79 F N 7.033 126.917 119.950 -0.111 0.000 2.525 79 F HA 0.508 5.072 4.527 -0.176 -0.143 0.346 79 F C 0.510 176.267 175.800 -0.071 0.000 1.072 79 F CA -1.432 56.494 58.000 -0.123 0.000 1.033 79 F CB 3.217 42.151 39.000 -0.111 0.000 1.324 79 F HN 0.297 8.691 8.300 0.158 0.000 0.491 80 A N -0.776 122.152 122.820 0.180 0.000 1.902 80 A HA -0.197 4.152 4.320 0.049 0.000 0.217 80 A C -0.838 176.793 177.584 0.079 0.000 1.181 80 A CA 2.336 54.425 52.037 0.087 0.000 0.623 80 A CB 0.221 19.263 19.000 0.070 0.000 0.818 80 A HN 0.261 8.570 8.150 0.266 0.000 0.443 81 T N -8.432 106.181 114.554 0.098 0.000 2.733 81 T HA 0.098 4.486 4.350 0.064 0.000 0.312 81 T C -0.619 174.120 174.700 0.065 0.000 1.590 81 T CA -1.016 61.124 62.100 0.065 0.000 1.005 81 T CB 1.338 70.227 68.868 0.035 0.000 1.528 81 T HN -1.022 7.297 8.240 0.132 0.000 0.496 82 Q N 1.302 121.125 119.800 0.039 0.000 2.248 82 Q HA -0.379 4.168 4.340 0.123 -0.134 0.208 82 Q C 1.744 177.759 176.000 0.026 0.000 0.984 82 Q CA 4.244 60.066 55.803 0.031 0.000 0.875 82 Q CB -0.025 28.654 28.738 -0.097 0.000 0.910 82 Q HN 0.490 8.771 8.270 0.019 0.000 0.433 83 E N -2.016 118.184 120.200 -0.000 0.000 2.038 83 E HA -0.275 4.072 4.350 -0.006 0.000 0.195 83 E C 2.698 179.281 176.600 -0.028 0.000 1.000 83 E CA 3.464 59.861 56.400 -0.005 0.000 0.803 83 E CB -0.696 29.006 29.700 0.002 0.000 0.750 83 E HN 0.513 8.843 8.360 0.002 0.032 0.448 84 S N 0.454 116.119 115.700 -0.059 0.000 2.357 84 S HA -0.346 4.044 4.470 -0.133 0.000 0.221 84 S C 1.519 175.847 174.600 -0.453 0.000 1.031 84 S CA 3.639 61.731 58.200 -0.179 0.000 0.982 84 S CB -0.146 62.993 63.200 -0.101 0.000 0.853 84 S HN -0.589 7.709 8.310 -0.020 0.000 0.458 85 A N 2.040 124.617 122.820 -0.404 0.000 1.859 85 A HA -0.476 3.054 4.320 -1.316 0.000 0.217 85 A C 1.343 178.805 177.584 -0.203 0.000 1.198 85 A CA 3.726 55.481 52.037 -0.471 0.000 0.629 85 A CB -0.963 18.084 19.000 0.078 0.000 0.830 85 A HN 0.070 8.129 8.150 -0.151 0.000 0.446 86 Q N -1.034 118.861 119.800 0.159 0.000 2.181 86 Q HA -0.331 4.136 4.340 0.212 0.000 0.205 86 Q C 2.113 178.131 176.000 0.030 0.000 0.980 86 Q CA 3.135 59.096 55.803 0.263 0.000 0.862 86 Q CB -0.231 28.732 28.738 0.375 0.000 0.905 86 Q HN 0.094 8.395 8.270 0.232 0.108 0.429 87 A N -0.502 122.295 122.820 -0.038 0.000 1.877 87 A HA -0.256 4.057 4.320 -0.011 0.000 0.216 87 A C 2.021 179.582 177.584 -0.037 0.000 1.186 87 A CA 2.893 54.906 52.037 -0.039 0.000 0.620 87 A CB -0.924 18.047 19.000 -0.048 0.000 0.822 87 A HN -0.553 7.443 8.150 -0.064 0.116 0.443 88 F N -1.136 118.640 119.950 -0.290 0.000 2.206 88 F HA -0.322 4.294 4.527 -0.051 -0.119 0.298 88 F C 1.567 177.285 175.800 -0.136 0.000 1.090 88 F CA 3.144 60.998 58.000 -0.243 0.000 1.323 88 F CB 0.835 39.519 39.000 -0.527 0.000 1.028 88 F HN -0.304 7.881 8.300 -0.192 0.000 0.492 89 V N -0.712 119.133 119.914 -0.116 0.000 2.343 89 V HA -0.581 3.435 4.120 -0.174 0.000 0.247 89 V C 1.089 177.082 176.094 -0.169 0.000 1.051 89 V CA 4.557 66.737 62.300 -0.201 0.000 1.036 89 V CB -0.268 31.301 31.823 -0.423 0.000 0.654 89 V HN 0.373 8.498 8.190 -0.108 0.000 0.451 90 E N -3.219 116.916 120.200 -0.107 0.000 2.299 90 E HA -0.241 4.075 4.350 -0.056 0.000 0.193 90 E C 1.622 178.175 176.600 -0.078 0.000 0.998 90 E CA 1.928 58.291 56.400 -0.061 0.000 0.851 90 E CB -0.514 29.178 29.700 -0.014 0.000 0.795 90 E HN -0.289 8.016 8.360 -0.092 0.000 0.492 91 A N -1.749 121.020 122.820 -0.086 0.000 2.067 91 A HA -0.071 4.166 4.320 -0.138 0.000 0.217 91 A C 0.757 178.173 177.584 -0.280 0.000 1.156 91 A CA 2.261 54.229 52.037 -0.116 0.000 0.683 91 A CB 0.136 19.137 19.000 0.001 0.000 0.808 91 A HN -0.247 7.723 8.150 -0.086 0.128 0.455 92 F N -4.661 115.020 119.950 -0.448 0.000 2.729 92 F HA 0.232 4.605 4.527 -0.256 0.000 0.315 92 F C 0.706 176.381 175.800 -0.209 0.000 1.102 92 F CA -0.835 56.927 58.000 -0.396 0.000 1.204 92 F CB 0.567 39.117 39.000 -0.749 0.000 1.052 92 F HN -0.537 7.668 8.300 -0.102 0.034 0.551 93 Q N 1.846 121.620 119.800 -0.044 0.000 2.217 93 Q HA -0.283 4.037 4.340 -0.033 0.000 0.209 93 Q C 0.369 176.374 176.000 0.009 0.000 0.988 93 Q CA 2.380 58.166 55.803 -0.027 0.000 0.878 93 Q CB -0.090 28.626 28.738 -0.036 0.000 0.909 93 Q HN -0.787 7.313 8.270 -0.079 0.123 0.424 94 G N -3.599 105.208 108.800 0.012 0.000 4.713 94 G HA2 0.145 4.123 3.960 0.031 0.000 0.318 94 G HA3 0.145 4.107 3.960 0.004 0.000 0.318 94 G C -1.925 173.011 174.900 0.061 0.000 1.435 94 G CA -0.370 44.745 45.100 0.025 0.000 0.965 94 G HN -0.172 8.085 8.290 -0.015 0.023 0.542 95 Y N 2.913 123.187 120.300 -0.043 0.000 2.457 95 Y HA 0.364 4.875 4.550 -0.065 0.000 0.343 95 Y C -2.669 173.270 175.900 0.066 0.000 0.994 95 Y CA -3.068 55.006 58.100 -0.043 0.000 1.031 95 Y CB 3.223 41.580 38.460 -0.171 0.000 1.246 95 Y HN -0.531 7.855 8.280 0.177 0.000 0.449 96 P HA 0.045 4.551 4.420 -0.094 -0.142 0.269 96 P C -2.210 175.020 177.300 -0.117 0.000 1.263 96 P CA -0.190 62.720 63.100 -0.317 0.000 0.813 96 P CB -0.509 30.959 31.700 -0.387 0.000 0.868 97 F N 6.535 126.525 119.950 0.066 0.000 2.507 97 F HA 0.056 4.737 4.527 0.257 0.000 0.325 97 F C -1.027 174.837 175.800 0.107 0.000 1.116 97 F CA -0.484 57.641 58.000 0.208 0.000 0.930 97 F CB 2.706 41.911 39.000 0.341 0.000 1.146 97 F HN -0.633 7.835 8.300 0.281 0.000 0.447 98 Q N 3.501 122.854 119.800 -0.745 0.000 2.468 98 Q HA -0.352 3.678 4.340 -0.516 0.000 0.256 98 Q C -0.849 175.014 176.000 -0.229 0.000 0.984 98 Q CA 0.701 56.148 55.803 -0.594 0.000 1.110 98 Q CB -1.101 27.192 28.738 -0.742 0.000 1.527 98 Q HN 0.801 8.661 8.270 -0.684 0.000 0.535 99 G N -5.479 103.235 108.800 -0.144 0.000 3.957 99 G HA2 -0.201 3.710 3.960 -0.081 0.000 0.131 99 G HA3 -0.201 3.722 3.960 -0.061 0.000 0.131 99 G C -1.721 173.143 174.900 -0.060 0.000 2.236 99 G CA 0.097 45.149 45.100 -0.080 0.000 1.096 99 G HN -0.204 7.955 8.290 -0.148 0.043 0.322 100 N N 0.025 118.709 118.700 -0.027 0.000 2.518 100 N HA 0.047 4.744 4.740 -0.071 0.000 0.301 100 N C -2.800 172.717 175.510 0.013 0.000 0.692 100 N CA 0.927 53.957 53.050 -0.033 0.000 0.847 100 N CB -0.346 38.116 38.487 -0.043 0.000 2.321 100 N HN 0.071 8.452 8.380 0.002 0.000 1.339 101 P HA 0.052 4.492 4.420 0.033 0.000 0.266 101 P C -1.679 175.674 177.300 0.087 0.000 1.419 101 P CA -0.025 63.100 63.100 0.042 0.000 1.112 101 P CB -1.029 30.688 31.700 0.028 0.000 1.438 102 L N 5.525 126.816 121.223 0.112 0.000 2.325 102 L HA 0.228 4.672 4.340 0.174 0.000 0.281 102 L C -1.512 175.416 176.870 0.096 0.000 1.004 102 L CA -0.984 53.951 54.840 0.159 0.000 0.823 102 L CB 2.115 44.334 42.059 0.266 0.000 1.236 102 L HN -0.314 7.970 8.230 0.090 0.000 0.415 103 V N 7.229 127.185 119.914 0.070 0.000 2.513 103 V HA 0.300 4.437 4.120 0.029 0.000 0.299 103 V C -1.882 174.221 176.094 0.015 0.000 1.035 103 V CA -2.445 59.876 62.300 0.034 0.000 0.889 103 V CB 2.933 34.772 31.823 0.027 0.000 0.988 103 V HN 0.076 8.314 8.190 0.080 0.000 0.440 104 I N 3.881 124.443 120.570 -0.013 0.000 2.512 104 I HA 0.367 4.525 4.170 -0.019 0.000 0.287 104 I C -1.389 174.657 176.117 -0.117 0.000 1.069 104 I CA -1.872 59.401 61.300 -0.043 0.000 1.056 104 I CB 1.458 39.433 38.000 -0.043 0.000 1.229 104 I HN 0.156 8.356 8.210 -0.016 0.000 0.429 105 T N 1.594 116.068 114.554 -0.134 0.000 2.816 105 T HA 0.374 4.506 4.350 -0.362 0.000 0.299 105 T C -1.124 173.445 174.700 -0.219 0.000 1.230 105 T CA -1.934 60.047 62.100 -0.200 0.000 1.007 105 T CB 2.735 71.596 68.868 -0.012 0.000 1.289 105 T HN -0.226 7.969 8.240 -0.075 0.000 0.508 106 F N -0.524 119.460 119.950 0.057 0.000 2.239 106 F HA 0.311 4.980 4.527 0.075 -0.097 0.288 106 F C 1.179 177.018 175.800 0.065 0.000 1.225 106 F CA 0.812 58.846 58.000 0.057 0.000 1.162 106 F CB 1.134 40.149 39.000 0.025 0.000 1.484 106 F HN 0.100 8.442 8.300 0.070 0.000 0.512 107 S N -2.473 113.396 115.700 0.281 0.000 2.790 107 S HA 0.125 4.685 4.470 0.151 0.000 0.292 107 S C -1.769 172.893 174.600 0.104 0.000 1.197 107 S CA -0.785 57.511 58.200 0.161 0.000 0.851 107 S CB 2.501 65.782 63.200 0.135 0.000 1.217 107 S HN -0.177 8.334 8.310 0.335 0.000 0.526 108 E N 0.176 120.410 120.200 0.056 0.000 2.202 108 E HA 0.248 4.614 4.350 0.027 0.000 0.272 108 E C -0.626 175.978 176.600 0.007 0.000 0.951 108 E CA -0.710 55.706 56.400 0.026 0.000 0.813 108 E CB 1.266 30.976 29.700 0.016 0.000 1.151 108 E HN 0.147 8.536 8.360 0.049 0.000 0.398 109 T N -0.325 114.230 114.554 0.002 0.000 3.418 109 T HA 0.409 4.749 4.350 -0.017 0.000 0.315 109 T C -1.455 173.239 174.700 -0.010 0.000 1.447 109 T CA -2.625 59.471 62.100 -0.007 0.000 1.641 109 T CB 0.261 69.129 68.868 0.000 0.000 0.904 109 T HN 0.028 8.270 8.240 0.003 0.000 0.640 110 P HA 0.137 4.552 4.420 -0.008 0.000 0.275 110 P C -1.457 175.836 177.300 -0.012 0.000 1.270 110 P CA -0.518 62.575 63.100 -0.011 0.000 0.791 110 P CB 1.263 32.956 31.700 -0.012 0.000 1.089 111 Q N -2.024 117.770 119.800 -0.010 0.000 2.303 111 Q HA 0.151 4.484 4.340 -0.012 0.000 0.303 111 Q C 0.175 176.170 176.000 -0.008 0.000 0.831 111 Q CA 0.094 55.892 55.803 -0.010 0.000 1.066 111 Q CB 0.302 29.035 28.738 -0.008 0.000 1.354 111 Q HN 0.088 8.352 8.270 -0.009 0.000 0.394 112 S N 0.666 116.360 115.700 -0.009 0.000 2.470 112 S HA -0.084 4.382 4.470 -0.006 0.000 0.222 112 S C 1.159 175.754 174.600 -0.008 0.000 1.024 112 S CA 1.648 59.843 58.200 -0.007 0.000 0.931 112 S CB -0.095 63.101 63.200 -0.006 0.000 0.791 112 S HN 0.091 8.395 8.310 -0.010 0.000 0.513 113 Q N 0.296 120.090 119.800 -0.010 0.000 2.248 113 Q HA -0.226 4.108 4.340 -0.009 0.000 0.208 113 Q C 1.143 177.138 176.000 -0.009 0.000 0.984 113 Q CA 2.792 58.590 55.803 -0.010 0.000 0.875 113 Q CB -0.614 28.116 28.738 -0.013 0.000 0.910 113 Q HN 0.368 8.631 8.270 -0.011 0.000 0.433 114 V N -7.783 112.126 119.914 -0.008 0.000 2.949 114 V HA 0.112 4.228 4.120 -0.007 0.000 0.245 114 V C 0.625 176.715 176.094 -0.006 0.000 1.086 114 V CA 0.638 62.933 62.300 -0.007 0.000 1.097 114 V CB -0.454 31.364 31.823 -0.007 0.000 0.762 114 V HN -0.569 7.584 8.190 -0.009 0.031 0.470 115 A N 1.239 124.056 122.820 -0.006 0.000 1.883 115 A HA -0.295 4.022 4.320 -0.004 0.000 0.217 115 A C 1.982 179.564 177.584 -0.004 0.000 1.186 115 A CA 2.707 54.742 52.037 -0.004 0.000 0.624 115 A CB -0.069 18.928 19.000 -0.004 0.000 0.822 115 A HN -0.369 7.686 8.150 -0.006 0.091 0.444 116 E N -2.770 117.427 120.200 -0.004 0.000 2.153 116 E HA -0.248 4.101 4.350 -0.003 0.000 0.194 116 E C -0.151 176.447 176.600 -0.004 0.000 0.988 116 E CA 1.776 58.173 56.400 -0.004 0.000 0.811 116 E CB 0.636 30.333 29.700 -0.004 0.000 0.746 116 E HN -0.506 7.851 8.360 -0.005 0.000 0.466 117 D N 0.000 120.397 120.400 -0.004 0.000 6.856 117 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 117 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 117 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 117 D HN 0.000 8.255 8.370 -0.005 0.112 0.683