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 1abv_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEFITVARPY AKAAFDFAVE HQSVERWQDM LAFAAEVTKN EQMAELLSGA DATA SEQUENCE LAPETLAESF IAVCGEQLDE NGQNLIRVMA ENGRLNALPD VLEQFIHLRA DATA SEQUENCE VSEAT 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 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 1 S C 0.000 174.625 174.600 0.042 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.224 63.200 0.041 0.000 0.593 2 E N 0.504 120.702 120.200 -0.004 0.000 2.239 2 E HA 0.155 4.552 4.350 0.079 0.000 0.261 2 E C -1.456 175.142 176.600 -0.005 0.000 1.016 2 E CA -0.772 55.645 56.400 0.027 0.000 0.882 2 E CB 0.723 30.419 29.700 -0.007 0.000 1.190 2 E HN -0.056 8.277 8.360 -0.046 0.000 0.415 3 F N -0.000 119.928 119.950 -0.036 0.000 2.677 3 F HA 0.259 4.767 4.527 -0.032 0.000 0.388 3 F C -0.108 175.670 175.800 -0.037 0.000 1.400 3 F CA -0.278 57.697 58.000 -0.043 0.000 1.162 3 F CB 1.122 40.082 39.000 -0.068 0.000 1.135 3 F HN 0.327 9.079 8.300 0.156 -0.358 0.516 4 I N 0.079 120.683 120.570 0.056 0.000 2.236 4 I HA -0.480 3.732 4.170 0.071 0.000 0.249 4 I C 0.622 176.784 176.117 0.074 0.000 1.102 4 I CA 3.967 65.300 61.300 0.055 0.000 1.365 4 I CB -0.968 37.043 38.000 0.018 0.000 1.051 4 I HN -0.526 7.677 8.210 0.000 0.007 0.420 5 T N 1.275 115.860 114.554 0.051 0.000 2.737 5 T HA -0.368 4.017 4.350 0.058 0.000 0.269 5 T C 1.387 176.177 174.700 0.150 0.000 1.040 5 T CA 3.390 65.536 62.100 0.077 0.000 1.142 5 T CB -1.012 67.879 68.868 0.038 0.000 0.861 5 T HN -0.068 8.150 8.240 -0.012 0.015 0.456 6 V N -0.443 119.601 119.914 0.217 0.000 2.488 6 V HA -0.201 4.030 4.120 0.186 0.000 0.246 6 V C 0.918 177.073 176.094 0.101 0.000 1.046 6 V CA 2.519 64.910 62.300 0.152 0.000 1.053 6 V CB -0.047 31.810 31.823 0.056 0.000 0.679 6 V HN -0.263 7.996 8.190 0.298 0.110 0.458 7 A N -0.001 122.868 122.820 0.082 0.000 1.968 7 A HA -0.319 4.055 4.320 0.091 0.000 0.217 7 A C 1.716 179.423 177.584 0.206 0.000 1.169 7 A CA 3.002 55.108 52.037 0.116 0.000 0.638 7 A CB -0.491 18.558 19.000 0.082 0.000 0.812 7 A HN -0.249 7.882 8.150 0.104 0.082 0.446 8 R N -1.777 118.820 120.500 0.161 0.000 2.136 8 R HA -0.392 4.018 4.340 0.116 0.000 0.242 8 R C -0.549 175.859 176.300 0.179 0.000 1.131 8 R CA 5.982 62.166 56.100 0.139 0.000 0.937 8 R CB -2.175 28.184 30.300 0.099 0.000 0.863 8 R HN 0.467 8.694 8.270 0.135 0.124 0.435 9 P HA -0.040 4.460 4.420 0.133 0.000 0.217 9 P C 1.497 178.918 177.300 0.201 0.000 1.154 9 P CA 2.562 65.768 63.100 0.177 0.000 0.841 9 P CB -0.438 31.354 31.700 0.154 0.000 0.788 10 Y N -0.279 120.086 120.300 0.109 0.000 2.128 10 Y HA -0.472 4.140 4.550 0.103 0.000 0.284 10 Y C 2.137 178.166 175.900 0.215 0.000 1.154 10 Y CA 4.060 62.237 58.100 0.127 0.000 1.149 10 Y CB -0.742 37.779 38.460 0.102 0.000 0.976 10 Y HN -0.759 7.883 8.280 0.603 0.000 0.505 11 A N -2.799 120.266 122.820 0.408 0.000 1.897 11 A HA -0.282 4.403 4.320 0.608 0.000 0.215 11 A C 1.866 179.733 177.584 0.473 0.000 1.181 11 A CA 2.814 55.131 52.037 0.467 0.000 0.620 11 A CB -0.714 18.497 19.000 0.352 0.000 0.821 11 A HN 0.817 9.076 8.150 0.377 0.117 0.443 12 K N -0.460 120.131 120.400 0.318 0.000 1.978 12 K HA -0.311 4.200 4.320 0.319 0.000 0.214 12 K C 1.842 178.608 176.600 0.277 0.000 1.049 12 K CA 2.609 59.065 56.287 0.281 0.000 0.939 12 K CB -0.422 32.182 32.500 0.173 0.000 0.721 12 K HN -0.212 8.097 8.250 0.269 0.102 0.441 13 A N -2.015 120.908 122.820 0.171 0.000 1.892 13 A HA -0.223 4.305 4.320 0.080 -0.160 0.218 13 A C 2.052 179.699 177.584 0.105 0.000 1.188 13 A CA 3.119 55.209 52.037 0.088 0.000 0.631 13 A CB -0.720 18.270 19.000 -0.017 0.000 0.822 13 A HN 0.304 8.433 8.150 0.147 0.109 0.447 14 A N -1.919 120.985 122.820 0.140 0.000 1.930 14 A HA -0.293 4.062 4.320 0.060 0.000 0.217 14 A C 1.623 179.059 177.584 -0.247 0.000 1.175 14 A CA 2.532 54.568 52.037 -0.002 0.000 0.627 14 A CB -0.463 18.608 19.000 0.118 0.000 0.815 14 A HN -0.547 7.722 8.150 0.198 0.000 0.443 15 F N -0.468 119.510 119.950 0.046 0.000 2.146 15 F HA -0.407 4.278 4.527 0.264 0.000 0.298 15 F C 1.156 176.963 175.800 0.011 0.000 1.096 15 F CA 3.269 61.393 58.000 0.206 0.000 1.275 15 F CB 0.325 39.605 39.000 0.467 0.000 1.008 15 F HN 0.327 8.749 8.300 0.522 0.191 0.480 16 D N -0.054 120.388 120.400 0.070 0.000 2.156 16 D HA -0.476 4.140 4.640 -0.040 0.000 0.190 16 D C 2.228 178.410 176.300 -0.196 0.000 0.998 16 D CA 4.155 58.131 54.000 -0.041 0.000 0.842 16 D CB -0.385 40.450 40.800 0.058 0.000 0.974 16 D HN 0.153 8.673 8.370 0.250 0.000 0.447 17 F N 0.223 120.003 119.950 -0.283 0.000 2.161 17 F HA -0.150 4.392 4.527 -0.298 -0.194 0.300 17 F C 1.370 176.913 175.800 -0.429 0.000 1.089 17 F CA 2.668 60.435 58.000 -0.388 0.000 1.282 17 F CB -0.520 38.182 39.000 -0.497 0.000 1.010 17 F HN -0.775 7.574 8.300 0.082 0.000 0.485 18 A N 0.452 122.338 122.820 -1.557 0.000 1.940 18 A HA -0.377 2.830 4.320 -1.856 0.000 0.219 18 A C 1.965 179.113 177.584 -0.726 0.000 1.176 18 A CA 3.104 54.301 52.037 -1.400 0.000 0.631 18 A CB -0.784 17.610 19.000 -1.011 0.000 0.814 18 A HN 0.038 7.476 8.150 -1.046 0.085 0.446 19 V N -1.173 118.350 119.914 -0.652 0.000 2.283 19 V HA -0.463 3.446 4.120 -0.351 0.000 0.243 19 V C 2.663 178.614 176.094 -0.239 0.000 1.039 19 V CA 4.308 66.352 62.300 -0.426 0.000 1.016 19 V CB -0.286 31.259 31.823 -0.463 0.000 0.650 19 V HN 0.031 7.667 8.190 -0.731 0.115 0.449 20 E N -0.299 119.784 120.200 -0.195 0.000 2.058 20 E HA -0.343 3.988 4.350 -0.030 0.000 0.194 20 E C 2.063 178.693 176.600 0.049 0.000 0.997 20 E CA 2.954 59.334 56.400 -0.033 0.000 0.801 20 E CB -0.101 29.626 29.700 0.045 0.000 0.746 20 E HN -0.268 7.940 8.360 -0.253 0.000 0.450 21 H N -4.450 114.483 119.070 -0.229 0.000 2.556 21 H HA 0.042 4.550 4.556 -0.081 0.000 0.268 21 H C -0.960 174.259 175.328 -0.180 0.000 0.996 21 H CA -0.108 55.834 56.048 -0.177 0.000 1.157 21 H CB 0.177 29.811 29.762 -0.214 0.000 1.355 21 H HN -0.081 8.002 8.280 -0.128 0.120 0.597 22 Q N -4.257 115.493 119.800 -0.084 0.000 2.480 22 Q HA -0.349 3.991 4.340 -0.076 -0.046 0.265 22 Q C -0.549 175.414 176.000 -0.060 0.000 1.072 22 Q CA 1.245 57.006 55.803 -0.070 0.000 1.018 22 Q CB -1.471 27.242 28.738 -0.042 0.000 1.433 22 Q HN -0.174 7.803 8.270 -0.111 0.227 0.513 23 S N -2.498 113.126 115.700 -0.126 0.000 2.503 23 S HA -0.052 4.418 4.470 0.000 0.000 0.217 23 S C 1.182 175.810 174.600 0.048 0.000 0.999 23 S CA 0.879 59.039 58.200 -0.066 0.000 0.914 23 S CB 0.070 63.165 63.200 -0.175 0.000 0.782 23 S HN -0.159 7.972 8.310 -0.234 0.039 0.520 24 V N 2.480 122.410 119.914 0.027 0.000 2.257 24 V HA -0.592 3.830 4.120 0.504 0.000 0.257 24 V C 1.596 177.895 176.094 0.341 0.000 1.077 24 V CA 4.437 66.910 62.300 0.287 0.000 1.063 24 V CB -0.695 31.245 31.823 0.194 0.000 0.664 24 V HN -0.067 7.936 8.190 -0.121 0.114 0.450 25 E N -2.329 117.993 120.200 0.203 0.000 2.038 25 E HA -0.392 4.078 4.350 0.200 0.000 0.195 25 E C 2.770 179.469 176.600 0.166 0.000 1.000 25 E CA 3.146 59.651 56.400 0.174 0.000 0.803 25 E CB -0.483 29.280 29.700 0.105 0.000 0.750 25 E HN 0.261 8.703 8.360 0.136 -0.001 0.448 26 R N -0.531 120.055 120.500 0.143 0.000 2.090 26 R HA -0.171 4.229 4.340 0.099 0.000 0.228 26 R C 2.277 178.683 176.300 0.177 0.000 1.110 26 R CA 2.079 58.255 56.100 0.127 0.000 0.973 26 R CB -0.219 30.141 30.300 0.100 0.000 0.869 26 R HN -0.620 7.725 8.270 0.125 0.000 0.440 27 W N 1.500 122.790 121.300 -0.018 0.000 2.350 27 W HA -0.327 4.298 4.660 -0.058 0.000 0.289 27 W C 1.491 177.935 176.519 -0.126 0.000 1.215 27 W CA 3.644 60.934 57.345 -0.092 0.000 1.236 27 W CB -0.313 29.035 29.460 -0.187 0.000 1.130 27 W HN 0.941 9.166 8.180 0.299 0.135 0.541 28 Q N -1.588 118.219 119.800 0.012 0.000 2.096 28 Q HA -0.588 3.774 4.340 0.037 0.000 0.208 28 Q C 1.690 177.666 176.000 -0.039 0.000 0.993 28 Q CA 4.320 60.164 55.803 0.069 0.000 0.862 28 Q CB -0.575 28.345 28.738 0.304 0.000 0.915 28 Q HN -0.059 8.320 8.270 0.224 0.025 0.416 29 D N -0.689 119.720 120.400 0.015 0.000 2.097 29 D HA -0.283 4.401 4.640 0.073 0.000 0.197 29 D C 1.950 178.268 176.300 0.029 0.000 0.984 29 D CA 3.107 57.133 54.000 0.043 0.000 0.826 29 D CB -0.104 40.724 40.800 0.047 0.000 0.973 29 D HN -0.708 7.692 8.370 0.053 0.002 0.460 30 M N 0.015 119.605 119.600 -0.016 0.000 2.089 30 M HA -0.548 4.005 4.480 0.122 0.000 0.257 30 M C 2.430 178.694 176.300 -0.060 0.000 1.071 30 M CA 4.517 59.836 55.300 0.032 0.000 1.096 30 M CB 0.059 32.752 32.600 0.155 0.000 1.330 30 M HN -0.876 7.351 8.290 -0.004 0.061 0.403 31 L N -2.287 118.696 121.223 -0.399 0.000 2.027 31 L HA -0.388 3.796 4.340 -0.259 0.000 0.206 31 L C 1.707 178.523 176.870 -0.090 0.000 1.074 31 L CA 3.537 58.154 54.840 -0.370 0.000 0.745 31 L CB -0.790 40.815 42.059 -0.756 0.000 0.898 31 L HN 0.037 7.874 8.230 -0.655 0.000 0.433 32 A N -0.136 122.662 122.820 -0.036 0.000 1.851 32 A HA -0.352 3.985 4.320 0.029 0.000 0.216 32 A C 1.779 179.417 177.584 0.089 0.000 1.195 32 A CA 3.119 55.184 52.037 0.046 0.000 0.622 32 A CB -0.971 18.074 19.000 0.075 0.000 0.831 32 A HN -0.126 7.974 8.150 -0.084 0.000 0.444 33 F N -0.310 119.640 119.950 -0.000 0.000 2.120 33 F HA -0.510 4.024 4.527 0.011 0.000 0.300 33 F C 1.428 177.266 175.800 0.063 0.000 1.095 33 F CA 3.680 61.691 58.000 0.017 0.000 1.249 33 F CB -0.048 38.956 39.000 0.007 0.000 0.995 33 F HN 0.593 8.939 8.300 0.267 0.115 0.480 34 A N -1.076 121.898 122.820 0.257 0.000 1.877 34 A HA -0.356 4.303 4.320 0.566 0.000 0.216 34 A C 1.842 179.577 177.584 0.251 0.000 1.186 34 A CA 2.922 55.185 52.037 0.376 0.000 0.620 34 A CB -0.801 18.395 19.000 0.326 0.000 0.822 34 A HN 0.123 8.318 8.150 0.257 0.110 0.443 35 A N -1.499 121.379 122.820 0.097 0.000 1.968 35 A HA 0.003 4.354 4.320 0.051 0.000 0.217 35 A C 2.269 179.852 177.584 -0.002 0.000 1.169 35 A CA 2.181 54.244 52.037 0.042 0.000 0.638 35 A CB -0.399 18.611 19.000 0.017 0.000 0.812 35 A HN 0.423 8.511 8.150 0.074 0.106 0.446 36 E N -0.844 119.317 120.200 -0.064 0.000 2.038 36 E HA -0.306 3.990 4.350 -0.090 0.000 0.195 36 E C 2.243 178.737 176.600 -0.176 0.000 1.000 36 E CA 2.955 59.269 56.400 -0.145 0.000 0.803 36 E CB -0.163 29.384 29.700 -0.254 0.000 0.750 36 E HN 0.356 8.492 8.360 -0.052 0.193 0.448 37 V N -2.379 117.385 119.914 -0.250 0.000 2.358 37 V HA -0.238 3.746 4.120 -0.226 0.000 0.246 37 V C 2.053 178.147 176.094 0.001 0.000 1.047 37 V CA 3.246 65.427 62.300 -0.198 0.000 1.035 37 V CB -0.070 31.553 31.823 -0.332 0.000 0.658 37 V HN -0.208 7.791 8.190 -0.319 0.000 0.452 38 T N 0.291 114.929 114.554 0.140 0.000 2.803 38 T HA -0.307 4.170 4.350 0.211 0.000 0.269 38 T C 1.143 175.872 174.700 0.048 0.000 1.052 38 T CA 3.335 65.526 62.100 0.152 0.000 1.136 38 T CB -0.694 68.241 68.868 0.111 0.000 0.864 38 T HN -0.397 7.947 8.240 0.173 0.000 0.467 39 K N -2.281 118.126 120.400 0.013 0.000 2.365 39 K HA -0.154 4.167 4.320 0.002 0.000 0.199 39 K C -0.030 176.565 176.600 -0.009 0.000 1.045 39 K CA 0.554 56.839 56.287 -0.003 0.000 0.962 39 K CB -0.014 32.476 32.500 -0.015 0.000 0.759 39 K HN -0.611 7.618 8.250 0.004 0.023 0.469 40 N N 0.721 119.411 118.700 -0.016 0.000 2.483 40 N HA -0.070 4.656 4.740 -0.023 0.000 0.264 40 N C 0.928 176.435 175.510 -0.004 0.000 1.197 40 N CA -0.095 52.943 53.050 -0.020 0.000 0.927 40 N CB 0.810 39.275 38.487 -0.037 0.000 1.065 40 N HN -0.514 7.679 8.380 -0.017 0.177 0.461 41 E N 5.940 126.137 120.200 -0.005 0.000 2.065 41 E HA -0.518 3.833 4.350 0.002 0.000 0.201 41 E C 2.092 178.695 176.600 0.004 0.000 1.016 41 E CA 4.348 60.748 56.400 0.000 0.000 0.818 41 E CB -0.102 29.597 29.700 -0.002 0.000 0.749 41 E HN 0.677 9.031 8.360 -0.009 0.000 0.453 42 Q N -2.055 117.745 119.800 0.001 0.000 2.197 42 Q HA -0.300 4.289 4.340 0.005 -0.246 0.207 42 Q C 2.701 178.709 176.000 0.014 0.000 0.984 42 Q CA 2.513 58.319 55.803 0.004 0.000 0.869 42 Q CB -0.142 28.595 28.738 -0.002 0.000 0.906 42 Q HN -0.443 8.011 8.270 -0.004 -0.186 0.426 43 M N 0.330 119.941 119.600 0.017 0.000 2.132 43 M HA -0.375 4.137 4.480 0.053 0.000 0.263 43 M C 1.117 177.450 176.300 0.055 0.000 1.065 43 M CA 2.129 57.459 55.300 0.049 0.000 1.122 43 M CB -0.670 31.967 32.600 0.063 0.000 1.365 43 M HN -0.374 7.795 8.290 0.007 0.125 0.411 44 A N -0.959 121.881 122.820 0.034 0.000 1.933 44 A HA -0.411 3.924 4.320 0.023 0.000 0.218 44 A C 1.775 179.370 177.584 0.019 0.000 1.175 44 A CA 3.426 55.476 52.037 0.023 0.000 0.628 44 A CB -1.063 17.945 19.000 0.012 0.000 0.814 44 A HN 0.230 8.317 8.150 0.025 0.078 0.444 45 E N -1.028 119.182 120.200 0.017 0.000 2.058 45 E HA -0.395 3.961 4.350 0.010 0.000 0.194 45 E C 2.399 179.010 176.600 0.019 0.000 0.997 45 E CA 3.063 59.472 56.400 0.014 0.000 0.801 45 E CB -0.028 29.679 29.700 0.011 0.000 0.746 45 E HN -0.206 8.077 8.360 0.016 0.087 0.450 46 L N -2.395 118.845 121.223 0.028 0.000 2.093 46 L HA -0.313 4.044 4.340 0.029 0.000 0.208 46 L C 2.653 179.547 176.870 0.041 0.000 1.085 46 L CA 2.395 57.257 54.840 0.037 0.000 0.755 46 L CB 0.007 42.096 42.059 0.051 0.000 0.904 46 L HN -0.313 7.935 8.230 0.030 0.000 0.435 47 L N -1.890 119.359 121.223 0.044 0.000 2.027 47 L HA -0.311 4.047 4.340 0.031 0.000 0.206 47 L C 2.055 178.926 176.870 0.001 0.000 1.074 47 L CA 2.802 57.657 54.840 0.024 0.000 0.745 47 L CB 0.047 42.114 42.059 0.014 0.000 0.898 47 L HN 0.377 8.428 8.230 0.048 0.207 0.433 48 S N -1.959 113.742 115.700 0.002 0.000 3.697 48 S HA 0.050 4.512 4.470 -0.014 0.000 0.207 48 S C -0.088 174.512 174.600 -0.000 0.000 1.459 48 S CA -0.006 58.191 58.200 -0.005 0.000 1.122 48 S CB -1.540 61.658 63.200 -0.003 0.000 1.311 48 S HN 0.109 8.307 8.310 0.008 0.117 0.487 49 G N -0.004 108.797 108.800 0.002 0.000 2.653 49 G HA2 -0.016 3.948 3.960 0.007 0.000 0.265 49 G HA3 -0.016 3.948 3.960 0.007 0.000 0.265 49 G C -0.981 173.919 174.900 0.001 0.000 1.237 49 G CA -0.989 44.114 45.100 0.005 0.000 0.946 49 G HN -0.661 7.552 8.290 0.001 0.078 0.522 50 A N 0.640 123.462 122.820 0.002 0.000 3.030 50 A HA -0.113 4.207 4.320 -0.001 0.000 0.273 50 A C -0.450 177.134 177.584 -0.002 0.000 1.841 50 A CA 0.481 52.518 52.037 0.000 0.000 1.479 50 A CB -1.781 17.221 19.000 0.002 0.000 1.048 50 A HN 0.222 8.374 8.150 0.004 0.000 0.612 51 L N -3.112 118.109 121.223 -0.005 0.000 4.001 51 L HA -0.397 3.936 4.340 -0.012 0.000 0.413 51 L C -1.608 175.258 176.870 -0.006 0.000 1.185 51 L CA 0.294 55.130 54.840 -0.008 0.000 0.963 51 L CB -1.640 40.415 42.059 -0.006 0.000 1.976 51 L HN -0.110 8.078 8.230 -0.006 0.038 0.939 52 A N -1.444 121.374 122.820 -0.003 0.000 2.412 52 A HA 0.494 4.814 4.320 -0.000 0.000 0.334 52 A C -1.411 176.173 177.584 0.000 0.000 1.419 52 A CA -2.549 49.488 52.037 0.000 0.000 0.930 52 A CB 0.988 19.991 19.000 0.006 0.000 1.149 52 A HN -0.356 7.759 8.150 -0.003 0.033 0.515 53 P HA -0.225 4.186 4.420 -0.014 0.000 0.215 53 P C 0.595 177.899 177.300 0.006 0.000 1.157 53 P CA 1.843 64.939 63.100 -0.007 0.000 0.856 53 P CB 0.398 32.091 31.700 -0.012 0.000 0.786 54 E N -2.782 117.425 120.200 0.011 0.000 2.110 54 E HA -0.341 4.023 4.350 0.024 0.000 0.193 54 E C 1.581 178.199 176.600 0.030 0.000 0.988 54 E CA 3.474 59.886 56.400 0.020 0.000 0.804 54 E CB -2.193 27.517 29.700 0.017 0.000 0.745 54 E HN 0.460 8.824 8.360 0.007 0.000 0.458 55 T N 1.938 116.507 114.554 0.025 0.000 2.622 55 T HA -0.237 4.132 4.350 0.032 0.000 0.266 55 T C 2.178 176.907 174.700 0.048 0.000 1.047 55 T CA 3.822 65.941 62.100 0.032 0.000 1.159 55 T CB -0.496 68.386 68.868 0.023 0.000 0.863 55 T HN -0.126 8.112 8.240 0.018 0.013 0.422 56 L N -1.711 119.538 121.223 0.044 0.000 2.093 56 L HA -0.156 4.235 4.340 0.086 0.000 0.208 56 L C 1.971 178.904 176.870 0.106 0.000 1.085 56 L CA 3.385 58.266 54.840 0.068 0.000 0.755 56 L CB -1.479 40.599 42.059 0.032 0.000 0.904 56 L HN -0.752 7.495 8.230 0.028 0.000 0.435 57 A N 0.092 122.954 122.820 0.070 0.000 1.832 57 A HA -0.361 4.009 4.320 0.082 0.000 0.214 57 A C 1.945 179.616 177.584 0.145 0.000 1.200 57 A CA 3.211 55.302 52.037 0.089 0.000 0.610 57 A CB -0.812 18.215 19.000 0.045 0.000 0.842 57 A HN 0.419 8.594 8.150 0.043 0.000 0.444 58 E N -1.797 118.462 120.200 0.097 0.000 2.058 58 E HA -0.381 4.025 4.350 0.092 0.000 0.194 58 E C 2.765 179.424 176.600 0.099 0.000 0.997 58 E CA 2.487 58.941 56.400 0.088 0.000 0.801 58 E CB -0.928 28.805 29.700 0.055 0.000 0.746 58 E HN 0.125 8.420 8.360 0.071 0.108 0.450 59 S N -0.625 115.132 115.700 0.095 0.000 2.383 59 S HA -0.271 4.229 4.470 0.049 0.000 0.229 59 S C 2.089 176.748 174.600 0.098 0.000 1.030 59 S CA 3.262 61.510 58.200 0.079 0.000 1.002 59 S CB -0.319 62.924 63.200 0.072 0.000 0.829 59 S HN -0.183 8.180 8.310 0.088 0.000 0.467 60 F N 3.661 123.627 119.950 0.027 0.000 2.113 60 F HA -0.250 4.297 4.527 0.033 0.000 0.297 60 F C 1.938 177.771 175.800 0.055 0.000 1.103 60 F CA 3.815 61.837 58.000 0.036 0.000 1.248 60 F CB 0.043 39.062 39.000 0.032 0.000 0.999 60 F HN -0.346 8.016 8.300 0.284 0.109 0.475 61 I N -0.250 120.464 120.570 0.241 0.000 2.264 61 I HA -0.616 3.666 4.170 0.187 0.000 0.248 61 I C 1.526 177.657 176.117 0.023 0.000 1.111 61 I CA 4.392 65.778 61.300 0.143 0.000 1.382 61 I CB -0.169 37.916 38.000 0.142 0.000 1.060 61 I HN 0.122 8.513 8.210 0.301 0.000 0.418 62 A N -0.896 121.932 122.820 0.013 0.000 1.872 62 A HA -0.174 4.146 4.320 0.001 0.000 0.214 62 A C 2.193 179.748 177.584 -0.048 0.000 1.187 62 A CA 3.081 55.113 52.037 -0.008 0.000 0.614 62 A CB -0.454 18.549 19.000 0.006 0.000 0.826 62 A HN -0.097 8.070 8.150 0.043 0.008 0.442 63 V N -1.631 118.223 119.914 -0.100 0.000 2.515 63 V HA -0.278 3.800 4.120 -0.070 0.000 0.250 63 V C 1.293 177.284 176.094 -0.171 0.000 1.058 63 V CA 2.524 64.743 62.300 -0.136 0.000 1.064 63 V CB -0.334 31.386 31.823 -0.172 0.000 0.675 63 V HN 0.169 8.187 8.190 -0.092 0.116 0.461 64 C N -1.432 117.679 119.300 -0.315 0.000 2.450 64 C HA -0.148 4.285 4.460 -0.045 0.000 0.279 64 C C 0.065 175.089 174.990 0.055 0.000 1.335 64 C CA 1.706 60.625 59.018 -0.165 0.000 1.749 64 C CB 0.377 27.900 27.740 -0.362 0.000 1.963 64 C HN 0.513 8.372 8.230 -0.397 0.133 0.501 65 G N 0.077 108.869 108.800 -0.014 0.000 2.674 65 G HA2 -0.130 3.817 3.960 -0.020 0.000 0.686 65 G HA3 -0.130 3.793 3.960 -0.060 0.000 0.686 65 G C -0.951 173.940 174.900 -0.015 0.000 1.195 65 G CA -0.625 44.460 45.100 -0.025 0.000 0.776 65 G HN -0.684 7.579 8.290 -0.045 0.000 0.654 66 E N -0.324 119.867 120.200 -0.014 0.000 2.401 66 E HA -0.345 4.017 4.350 0.019 0.000 0.199 66 E C 0.846 177.448 176.600 0.003 0.000 1.023 66 E CA 2.038 58.440 56.400 0.003 0.000 0.859 66 E CB -0.070 29.630 29.700 -0.000 0.000 0.780 66 E HN 0.424 8.772 8.360 -0.020 0.000 0.523 67 Q N -1.583 118.201 119.800 -0.027 0.000 3.151 67 Q HA -0.046 4.290 4.340 -0.008 0.000 0.277 67 Q C -0.701 175.313 176.000 0.023 0.000 1.343 67 Q CA -0.174 55.614 55.803 -0.026 0.000 0.925 67 Q CB -1.937 26.745 28.738 -0.094 0.000 1.771 67 Q HN 0.043 8.219 8.270 -0.055 0.061 0.514 68 L N 2.039 123.300 121.223 0.063 0.000 2.410 68 L HA 0.142 4.574 4.340 0.152 0.000 0.270 68 L C -0.781 176.161 176.870 0.120 0.000 0.983 68 L CA -1.024 53.888 54.840 0.121 0.000 0.822 68 L CB 2.600 44.742 42.059 0.138 0.000 1.285 68 L HN 0.230 8.423 8.230 0.050 0.066 0.409 69 D N 3.052 123.549 120.400 0.161 0.000 2.400 69 D HA -0.073 4.642 4.640 0.124 0.000 0.238 69 D C 1.027 177.367 176.300 0.067 0.000 1.157 69 D CA 0.593 54.676 54.000 0.138 0.000 0.889 69 D CB 2.930 43.855 40.800 0.209 0.000 1.199 69 D HN -0.192 8.309 8.370 0.219 0.000 0.436 70 E N 3.994 124.202 120.200 0.014 0.000 2.118 70 E HA -0.394 3.949 4.350 -0.012 0.000 0.195 70 E C 1.908 178.439 176.600 -0.115 0.000 0.992 70 E CA 3.158 59.530 56.400 -0.046 0.000 0.804 70 E CB -0.154 29.505 29.700 -0.069 0.000 0.741 70 E HN 0.515 8.897 8.360 0.038 0.000 0.458 71 N N 0.260 118.813 118.700 -0.245 0.000 2.188 71 N HA -0.223 4.325 4.740 -0.320 0.000 0.184 71 N C 2.181 177.644 175.510 -0.078 0.000 1.018 71 N CA 3.166 56.013 53.050 -0.338 0.000 0.858 71 N CB -0.283 37.692 38.487 -0.852 0.000 0.989 71 N HN -0.756 7.617 8.380 -0.269 -0.154 0.426 72 G N 0.569 109.402 108.800 0.056 0.000 2.433 72 G HA2 -0.341 3.798 3.960 0.299 0.000 0.216 72 G HA3 -0.341 3.790 3.960 0.285 0.000 0.216 72 G C 1.291 176.291 174.900 0.167 0.000 1.186 72 G CA 1.856 47.086 45.100 0.217 0.000 0.779 72 G HN 0.175 8.391 8.290 0.044 0.100 0.543 73 Q N 1.154 121.027 119.800 0.121 0.000 2.061 73 Q HA -0.457 3.982 4.340 0.165 0.000 0.204 73 Q C 2.788 178.835 176.000 0.078 0.000 0.984 73 Q CA 4.036 59.907 55.803 0.114 0.000 0.846 73 Q CB -0.121 28.665 28.738 0.079 0.000 0.902 73 Q HN 0.364 8.693 8.270 0.098 0.000 0.421 74 N N 0.297 119.013 118.700 0.027 0.000 2.120 74 N HA -0.289 4.456 4.740 0.009 0.000 0.188 74 N C 2.029 177.555 175.510 0.027 0.000 1.024 74 N CA 3.322 56.372 53.050 0.000 0.000 0.852 74 N CB -0.183 38.267 38.487 -0.061 0.000 1.003 74 N HN -0.368 8.015 8.380 0.005 0.000 0.424 75 L N 1.304 122.556 121.223 0.049 0.000 2.013 75 L HA -0.414 3.986 4.340 0.100 0.000 0.212 75 L C 1.396 178.347 176.870 0.136 0.000 1.073 75 L CA 3.718 58.632 54.840 0.123 0.000 0.753 75 L CB -0.124 42.049 42.059 0.191 0.000 0.890 75 L HN 0.461 8.527 8.230 0.037 0.186 0.432 76 I N -2.167 118.454 120.570 0.086 0.000 2.163 76 I HA -0.538 3.553 4.170 -0.131 0.000 0.243 76 I C 2.254 178.370 176.117 -0.001 0.000 1.085 76 I CA 2.816 64.103 61.300 -0.021 0.000 1.347 76 I CB -1.790 36.235 38.000 0.041 0.000 1.044 76 I HN -0.262 8.017 8.210 0.115 0.000 0.408 77 R N 0.169 120.696 120.500 0.044 0.000 2.070 77 R HA -0.372 3.985 4.340 0.027 0.000 0.233 77 R C 2.429 178.755 176.300 0.043 0.000 1.137 77 R CA 3.831 59.952 56.100 0.035 0.000 0.945 77 R CB -0.061 30.259 30.300 0.034 0.000 0.845 77 R HN -0.438 7.805 8.270 0.062 0.064 0.430 78 V N 0.411 120.370 119.914 0.074 0.000 2.380 78 V HA -0.403 3.765 4.120 0.080 0.000 0.251 78 V C 2.688 178.903 176.094 0.201 0.000 1.063 78 V CA 4.030 66.409 62.300 0.131 0.000 1.055 78 V CB -0.998 30.895 31.823 0.115 0.000 0.657 78 V HN 0.704 8.818 8.190 0.064 0.114 0.455 79 M N -1.274 118.429 119.600 0.172 0.000 2.132 79 M HA -0.440 3.939 4.480 -0.169 0.000 0.263 79 M C 2.023 178.266 176.300 -0.096 0.000 1.065 79 M CA 3.423 58.691 55.300 -0.054 0.000 1.122 79 M CB -0.958 31.554 32.600 -0.147 0.000 1.365 79 M HN 0.271 8.468 8.290 0.170 0.195 0.411 80 A N 0.272 123.053 122.820 -0.065 0.000 1.855 80 A HA -0.337 3.929 4.320 -0.090 0.000 0.215 80 A C 2.381 179.941 177.584 -0.040 0.000 1.191 80 A CA 3.072 55.072 52.037 -0.062 0.000 0.613 80 A CB -0.965 18.015 19.000 -0.033 0.000 0.829 80 A HN 0.764 8.700 8.150 -0.041 0.190 0.442 81 E N -0.307 119.887 120.200 -0.011 0.000 2.097 81 E HA -0.363 3.982 4.350 -0.008 0.000 0.196 81 E C 2.276 178.866 176.600 -0.017 0.000 1.000 81 E CA 3.337 59.734 56.400 -0.005 0.000 0.804 81 E CB -0.023 29.684 29.700 0.013 0.000 0.740 81 E HN 0.692 8.931 8.360 0.003 0.123 0.454 82 N N -3.786 114.902 118.700 -0.020 0.000 2.398 82 N HA 0.058 4.779 4.740 -0.033 0.000 0.188 82 N C -0.163 175.276 175.510 -0.119 0.000 1.122 82 N CA 0.446 53.467 53.050 -0.049 0.000 0.866 82 N CB 0.717 39.191 38.487 -0.021 0.000 0.970 82 N HN -0.537 7.835 8.380 -0.001 0.007 0.462 83 G N -1.188 107.542 108.800 -0.117 0.000 2.221 83 G HA2 -0.364 3.566 3.960 -0.115 0.000 0.265 83 G HA3 -0.364 3.515 3.960 -0.134 0.000 0.265 83 G C -0.049 174.711 174.900 -0.233 0.000 1.041 83 G CA 1.108 46.121 45.100 -0.145 0.000 0.807 83 G HN 0.367 8.375 8.290 -0.086 0.230 0.502 84 R N -2.933 117.408 120.500 -0.265 0.000 2.596 84 R HA 0.304 4.405 4.340 -0.399 0.000 0.369 84 R C 0.322 176.444 176.300 -0.297 0.000 1.042 84 R CA -2.212 53.670 56.100 -0.364 0.000 1.120 84 R CB 0.203 30.211 30.300 -0.487 0.000 1.353 84 R HN 0.640 8.654 8.270 -0.217 0.126 0.564 85 L N 0.880 121.961 121.223 -0.236 0.000 2.129 85 L HA -0.397 3.772 4.340 -0.286 0.000 0.212 85 L C 0.542 177.270 176.870 -0.236 0.000 1.087 85 L CA 3.291 57.977 54.840 -0.256 0.000 0.757 85 L CB -0.297 41.620 42.059 -0.236 0.000 0.896 85 L HN -0.455 7.654 8.230 -0.202 0.000 0.434 86 N N -3.039 115.558 118.700 -0.171 0.000 2.453 86 N HA -0.303 4.380 4.740 -0.094 0.000 0.183 86 N C 0.617 176.071 175.510 -0.094 0.000 1.041 86 N CA 2.497 55.483 53.050 -0.108 0.000 0.900 86 N CB -0.529 37.916 38.487 -0.070 0.000 0.961 86 N HN 0.017 8.274 8.380 -0.169 0.022 0.443 87 A N 1.023 123.765 122.820 -0.129 0.000 2.543 87 A HA 0.127 4.592 4.320 -0.020 -0.157 0.258 87 A C -0.714 176.819 177.584 -0.084 0.000 1.391 87 A CA -0.775 51.213 52.037 -0.081 0.000 1.066 87 A CB -1.688 17.247 19.000 -0.108 0.000 0.972 87 A HN 0.192 8.055 8.150 -0.188 0.175 0.560 88 L N 0.859 122.029 121.223 -0.087 0.000 2.093 88 L HA 0.042 4.339 4.340 -0.072 0.000 0.208 88 L C -0.821 176.042 176.870 -0.013 0.000 1.085 88 L CA 3.125 57.926 54.840 -0.064 0.000 0.755 88 L CB -2.468 39.547 42.059 -0.074 0.000 0.904 88 L HN -0.440 7.612 8.230 -0.093 0.122 0.435 89 P HA -0.147 4.283 4.420 0.016 0.000 0.217 89 P C 1.221 178.538 177.300 0.027 0.000 1.154 89 P CA 2.891 65.999 63.100 0.013 0.000 0.841 89 P CB -0.542 31.164 31.700 0.010 0.000 0.788 90 D N -0.937 119.480 120.400 0.028 0.000 2.116 90 D HA -0.304 4.362 4.640 0.044 0.000 0.193 90 D C 2.168 178.508 176.300 0.067 0.000 0.998 90 D CA 4.440 58.467 54.000 0.045 0.000 0.836 90 D CB -0.833 39.998 40.800 0.051 0.000 0.951 90 D HN 0.118 8.498 8.370 0.018 0.000 0.449 91 V N -0.669 119.287 119.914 0.069 0.000 2.358 91 V HA -0.301 3.917 4.120 0.163 0.000 0.246 91 V C 1.948 178.117 176.094 0.124 0.000 1.047 91 V CA 3.039 65.414 62.300 0.125 0.000 1.035 91 V CB -0.487 31.419 31.823 0.137 0.000 0.658 91 V HN -0.786 7.427 8.190 0.039 0.001 0.452 92 L N 0.819 122.085 121.223 0.072 0.000 1.989 92 L HA -0.463 3.931 4.340 0.090 0.000 0.211 92 L C 1.556 178.502 176.870 0.126 0.000 1.071 92 L CA 3.910 58.804 54.840 0.090 0.000 0.749 92 L CB -0.345 41.740 42.059 0.042 0.000 0.890 92 L HN -0.219 7.967 8.230 0.046 0.071 0.431 93 E N -2.206 118.038 120.200 0.073 0.000 2.038 93 E HA -0.532 3.831 4.350 0.023 0.000 0.195 93 E C 2.476 179.111 176.600 0.059 0.000 1.000 93 E CA 3.775 60.203 56.400 0.047 0.000 0.803 93 E CB -0.529 29.195 29.700 0.038 0.000 0.750 93 E HN 0.508 8.791 8.360 0.060 0.113 0.448 94 Q N -0.934 118.917 119.800 0.086 0.000 2.096 94 Q HA -0.286 4.090 4.340 0.061 0.000 0.204 94 Q C 2.270 178.305 176.000 0.059 0.000 0.982 94 Q CA 3.323 59.174 55.803 0.079 0.000 0.850 94 Q CB -0.246 28.555 28.738 0.104 0.000 0.901 94 Q HN -0.193 8.131 8.270 0.090 0.000 0.422 95 F N 1.541 121.474 119.950 -0.029 0.000 2.102 95 F HA -0.305 4.165 4.527 -0.095 0.000 0.298 95 F C 1.362 177.095 175.800 -0.112 0.000 1.105 95 F CA 3.027 60.983 58.000 -0.073 0.000 1.239 95 F CB -0.205 38.720 39.000 -0.126 0.000 0.991 95 F HN 0.371 8.633 8.300 0.250 0.188 0.474 96 I N -0.495 119.824 120.570 -0.418 0.000 2.151 96 I HA -0.662 3.051 4.170 -0.761 0.000 0.243 96 I C 1.522 177.424 176.117 -0.358 0.000 1.080 96 I CA 4.568 65.579 61.300 -0.482 0.000 1.339 96 I CB -0.582 37.299 38.000 -0.197 0.000 1.039 96 I HN 0.522 8.697 8.210 -0.057 0.000 0.409 97 H N 0.181 119.078 119.070 -0.289 0.000 2.326 97 H HA -0.355 4.085 4.556 -0.193 0.000 0.301 97 H C 2.470 177.603 175.328 -0.326 0.000 1.081 97 H CA 3.838 59.747 56.048 -0.233 0.000 1.334 97 H CB 0.508 30.181 29.762 -0.148 0.000 1.385 97 H HN -0.450 7.794 8.280 -0.059 0.000 0.504 98 L N -1.033 120.014 121.223 -0.292 0.000 2.013 98 L HA -0.470 3.612 4.340 -0.429 0.000 0.212 98 L C 1.482 177.852 176.870 -0.832 0.000 1.073 98 L CA 4.319 58.755 54.840 -0.673 0.000 0.753 98 L CB -0.482 40.943 42.059 -1.057 0.000 0.890 98 L HN 0.567 8.542 8.230 -0.239 0.112 0.432 99 R N -1.145 118.865 120.500 -0.817 0.000 2.080 99 R HA -0.488 4.003 4.340 0.251 0.000 0.236 99 R C 2.211 178.450 176.300 -0.102 0.000 1.137 99 R CA 3.681 59.624 56.100 -0.262 0.000 0.943 99 R CB -0.058 29.953 30.300 -0.481 0.000 0.846 99 R HN 0.620 8.225 8.270 -0.912 0.117 0.431 100 A N -1.966 120.755 122.820 -0.165 0.000 1.978 100 A HA -0.252 4.032 4.320 -0.060 0.000 0.220 100 A C 2.268 179.847 177.584 -0.009 0.000 1.170 100 A CA 2.896 54.885 52.037 -0.079 0.000 0.636 100 A CB -0.616 18.306 19.000 -0.129 0.000 0.810 100 A HN -0.062 7.931 8.150 -0.263 0.000 0.448 101 V N -0.205 119.711 119.914 0.004 0.000 2.229 101 V HA -0.581 3.571 4.120 0.053 0.000 0.243 101 V C 2.158 178.288 176.094 0.061 0.000 1.042 101 V CA 4.367 66.688 62.300 0.036 0.000 1.000 101 V CB -0.595 31.226 31.823 -0.003 0.000 0.637 101 V HN 0.284 8.333 8.190 -0.045 0.113 0.446 102 S N -0.309 115.460 115.700 0.115 0.000 2.387 102 S HA -0.410 4.190 4.470 0.153 -0.039 0.230 102 S C 2.209 176.880 174.600 0.118 0.000 1.035 102 S CA 3.382 61.690 58.200 0.180 0.000 1.014 102 S CB -0.266 63.152 63.200 0.363 0.000 0.836 102 S HN -0.175 8.190 8.310 0.093 0.000 0.466 103 E N -0.917 119.341 120.200 0.098 0.000 2.153 103 E HA -0.217 4.174 4.350 0.067 0.000 0.194 103 E C 1.050 177.676 176.600 0.044 0.000 0.988 103 E CA 2.381 58.819 56.400 0.063 0.000 0.811 103 E CB 0.215 29.940 29.700 0.041 0.000 0.746 103 E HN -0.583 7.825 8.360 0.100 0.013 0.466 104 A N -3.451 119.394 122.820 0.041 0.000 1.942 104 A HA 0.185 4.520 4.320 0.026 0.000 0.209 104 A C 0.078 177.684 177.584 0.036 0.000 1.214 104 A CA 1.408 53.464 52.037 0.031 0.000 0.686 104 A CB 1.479 20.494 19.000 0.026 0.000 0.871 104 A HN -0.274 7.767 8.150 0.046 0.136 0.460 105 T N 0.000 114.581 114.554 0.046 0.000 3.816 105 T HA 0.000 4.375 4.350 0.042 0.000 0.228 105 T CA 0.000 62.127 62.100 0.046 0.000 1.349 105 T CB 0.000 68.888 68.868 0.034 0.000 0.612 105 T HN 0.000 8.148 8.240 0.053 0.124 0.658