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 1ozo_15_B DATA FIRST_RESID 1 DATA SEQUENCE MTELEAAMGM IIDVFSRYSG SEGSTQTLTK GELKVLMEKE LPGFLQSGKD DATA SEQUENCE KDAVDKLLKD LDANGDAQVD FSEFIVFVAA ITSASHKYFE KTGLK 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 T N -0.604 113.952 114.554 0.004 0.000 2.042 2 T HA 0.295 4.647 4.350 0.003 0.000 0.161 2 T C -0.781 173.923 174.700 0.005 0.000 0.728 2 T CA -0.169 61.933 62.100 0.004 0.000 0.909 2 T CB 2.480 71.350 68.868 0.003 0.000 2.974 2 T HN 0.170 8.500 8.240 0.005 -0.088 0.385 3 E N 0.086 120.289 120.200 0.006 0.000 2.444 3 E HA 0.063 4.419 4.350 0.010 0.000 0.203 3 E C 1.808 178.414 176.600 0.010 0.000 0.847 3 E CA 0.352 56.757 56.400 0.009 0.000 1.142 3 E CB 0.593 30.298 29.700 0.008 0.000 1.125 3 E HN 0.019 8.382 8.360 0.005 0.000 0.521 4 L N 1.648 122.875 121.223 0.006 0.000 1.978 4 L HA -0.368 3.975 4.340 0.005 0.000 0.218 4 L C 1.894 178.769 176.870 0.008 0.000 1.075 4 L CA 3.206 58.049 54.840 0.005 0.000 0.767 4 L CB -0.482 41.577 42.059 0.000 0.000 0.890 4 L HN -0.046 8.187 8.230 0.005 0.000 0.434 5 E N -2.617 117.588 120.200 0.007 0.000 2.152 5 E HA -0.287 4.070 4.350 0.011 0.000 0.192 5 E C 2.076 178.684 176.600 0.014 0.000 0.983 5 E CA 2.675 59.081 56.400 0.010 0.000 0.818 5 E CB -0.388 29.316 29.700 0.007 0.000 0.758 5 E HN 0.153 8.516 8.360 0.005 0.000 0.467 6 A N -0.704 122.123 122.820 0.012 0.000 1.970 6 A HA -0.043 4.285 4.320 0.013 0.000 0.216 6 A C 1.838 179.435 177.584 0.021 0.000 1.170 6 A CA 2.320 54.365 52.037 0.014 0.000 0.645 6 A CB -0.855 18.152 19.000 0.011 0.000 0.816 6 A HN -0.156 7.883 8.150 0.010 0.117 0.447 7 A N -0.879 121.954 122.820 0.022 0.000 1.908 7 A HA -0.326 4.013 4.320 0.032 0.000 0.218 7 A C 2.272 179.877 177.584 0.036 0.000 1.181 7 A CA 2.627 54.681 52.037 0.029 0.000 0.627 7 A CB -0.628 18.387 19.000 0.025 0.000 0.818 7 A HN 0.550 8.591 8.150 0.018 0.119 0.445 8 M N -1.460 118.159 119.600 0.031 0.000 2.296 8 M HA -0.305 4.204 4.480 0.049 0.000 0.265 8 M C 1.737 178.068 176.300 0.052 0.000 1.064 8 M CA 2.775 58.100 55.300 0.042 0.000 1.109 8 M CB -0.014 32.606 32.600 0.032 0.000 1.396 8 M HN -0.268 7.962 8.290 0.024 0.074 0.430 9 G N -1.893 106.930 108.800 0.038 0.000 2.475 9 G HA2 -0.347 3.632 3.960 0.031 0.000 0.220 9 G HA3 -0.347 3.677 3.960 0.024 -0.049 0.220 9 G C 0.868 175.799 174.900 0.052 0.000 1.125 9 G CA 2.288 47.410 45.100 0.036 0.000 0.755 9 G HN 0.359 8.473 8.290 0.029 0.194 0.565 10 M N -0.229 119.404 119.600 0.057 0.000 2.558 10 M HA -0.114 4.404 4.480 0.062 0.000 0.255 10 M C 0.152 176.510 176.300 0.097 0.000 1.113 10 M CA 2.302 57.642 55.300 0.067 0.000 1.097 10 M CB 0.312 32.945 32.600 0.056 0.000 1.426 10 M HN -0.291 7.865 8.290 0.049 0.163 0.488 11 I N -5.695 114.943 120.570 0.113 0.000 3.939 11 I HA 0.113 4.396 4.170 0.189 0.000 0.313 11 I C 1.235 177.499 176.117 0.245 0.000 1.274 11 I CA 0.199 61.600 61.300 0.169 0.000 1.301 11 I CB 0.375 38.455 38.000 0.132 0.000 1.105 11 I HN -0.484 7.612 8.210 0.094 0.170 0.427 12 I N 0.902 121.588 120.570 0.193 0.000 2.423 12 I HA -0.423 3.929 4.170 0.303 0.000 0.254 12 I C 2.070 178.309 176.117 0.203 0.000 1.151 12 I CA 2.531 63.957 61.300 0.209 0.000 1.421 12 I CB -1.542 36.518 38.000 0.100 0.000 1.079 12 I HN 0.550 8.733 8.210 0.135 0.108 0.431 13 D N -0.714 119.774 120.400 0.146 0.000 2.263 13 D HA -0.205 4.491 4.640 0.093 0.000 0.208 13 D C 1.952 178.326 176.300 0.123 0.000 0.971 13 D CA 3.161 57.229 54.000 0.112 0.000 0.867 13 D CB -0.146 40.701 40.800 0.078 0.000 0.929 13 D HN -0.425 7.899 8.370 0.123 0.119 0.492 14 V N -1.320 118.703 119.914 0.182 0.000 2.407 14 V HA -0.378 3.919 4.120 0.099 -0.118 0.248 14 V C 1.279 177.386 176.094 0.022 0.000 1.055 14 V CA 3.794 66.186 62.300 0.154 0.000 1.049 14 V CB -0.186 31.845 31.823 0.347 0.000 0.662 14 V HN -0.663 7.509 8.190 0.230 0.156 0.455 15 F N -2.054 117.878 119.950 -0.030 0.000 2.811 15 F HA -0.088 4.329 4.527 -0.182 0.000 0.301 15 F C 0.442 176.232 175.800 -0.015 0.000 1.151 15 F CA 1.842 59.803 58.000 -0.065 0.000 1.412 15 F CB 0.216 39.251 39.000 0.059 0.000 1.113 15 F HN -0.560 7.836 8.300 0.365 0.123 0.579 16 S N -2.387 113.377 115.700 0.106 0.000 2.524 16 S HA -0.007 4.485 4.470 0.037 0.000 0.215 16 S C 1.518 176.106 174.600 -0.020 0.000 0.986 16 S CA 0.833 59.056 58.200 0.038 0.000 0.911 16 S CB -0.719 62.509 63.200 0.046 0.000 0.805 16 S HN -0.725 7.505 8.310 0.122 0.154 0.501 17 R N 2.354 122.834 120.500 -0.033 0.000 2.054 17 R HA -0.049 4.263 4.340 -0.046 0.000 0.223 17 R C 0.997 177.235 176.300 -0.103 0.000 1.176 17 R CA 1.622 57.695 56.100 -0.046 0.000 0.934 17 R CB -1.138 29.159 30.300 -0.004 0.000 0.828 17 R HN -0.345 7.793 8.270 -0.014 0.123 0.441 18 Y N 0.380 120.556 120.300 -0.207 0.000 2.342 18 Y HA -0.128 4.329 4.550 -0.156 0.000 0.259 18 Y C 1.742 177.483 175.900 -0.265 0.000 1.049 18 Y CA 2.419 60.384 58.100 -0.225 0.000 1.059 18 Y CB 0.476 38.784 38.460 -0.253 0.000 1.026 18 Y HN -0.701 7.546 8.280 -0.055 0.000 0.473 19 S N -0.685 114.953 115.700 -0.105 0.000 2.603 19 S HA -0.134 4.521 4.470 -0.056 -0.218 0.229 19 S C 2.118 176.589 174.600 -0.214 0.000 0.972 19 S CA 2.087 60.151 58.200 -0.227 0.000 0.935 19 S CB -0.815 62.082 63.200 -0.506 0.000 0.769 19 S HN 0.344 8.552 8.310 -0.169 0.000 0.536 20 G N 0.741 109.436 108.800 -0.176 0.000 2.527 20 G HA2 -0.172 3.881 3.960 0.030 0.000 0.219 20 G HA3 -0.172 3.830 3.960 -0.055 -0.075 0.219 20 G C -0.370 174.506 174.900 -0.041 0.000 1.117 20 G CA 1.122 46.190 45.100 -0.052 0.000 0.759 20 G HN 0.556 8.601 8.290 -0.212 0.118 0.556 21 S N -0.118 115.538 115.700 -0.072 0.000 2.440 21 S HA 0.160 4.622 4.470 -0.014 0.000 0.142 21 S C -1.586 172.984 174.600 -0.049 0.000 1.578 21 S CA -0.251 57.922 58.200 -0.046 0.000 1.260 21 S CB 0.592 63.761 63.200 -0.051 0.000 1.407 21 S HN -0.771 7.416 8.310 -0.113 0.055 0.392 22 E N -0.791 119.397 120.200 -0.020 0.000 8.995 22 E HA -0.385 4.086 4.350 0.028 -0.105 0.298 22 E C 0.027 176.634 176.600 0.011 0.000 1.447 22 E CA 0.677 57.080 56.400 0.005 0.000 2.523 22 E CB -1.423 28.284 29.700 0.012 0.000 1.154 22 E HN 0.275 8.572 8.360 -0.007 0.058 0.427 23 G N -3.295 105.528 108.800 0.037 0.000 3.784 23 G HA2 -0.115 3.879 3.960 0.056 0.000 0.220 23 G HA3 -0.115 4.050 3.960 0.148 -0.116 0.220 23 G C -1.368 173.563 174.900 0.052 0.000 0.895 23 G CA 0.904 46.048 45.100 0.073 0.000 0.939 23 G HN 0.390 8.700 8.290 0.033 0.000 0.708 24 S N -1.136 114.586 115.700 0.037 0.000 2.391 24 S HA 0.085 4.568 4.470 0.022 0.000 0.275 24 S C -1.039 173.581 174.600 0.034 0.000 1.032 24 S CA 0.516 58.735 58.200 0.030 0.000 1.421 24 S CB 0.466 63.685 63.200 0.032 0.000 1.176 24 S HN -0.442 7.891 8.310 0.039 0.000 0.615 25 T N -1.213 113.364 114.554 0.038 0.000 0.604 25 T HA -0.310 4.067 4.350 0.045 0.000 0.770 25 T C -2.306 172.434 174.700 0.068 0.000 0.992 25 T CA 1.299 63.430 62.100 0.051 0.000 4.056 25 T CB -0.742 68.158 68.868 0.054 0.000 2.306 25 T HN -0.615 7.646 8.240 0.035 0.000 0.397 26 Q N 1.660 121.523 119.800 0.105 0.000 2.626 26 Q HA 0.185 4.590 4.340 0.109 0.000 0.239 26 Q C -1.226 174.932 176.000 0.263 0.000 1.101 26 Q CA -1.048 54.852 55.803 0.161 0.000 0.918 26 Q CB -0.199 28.653 28.738 0.190 0.000 1.151 26 Q HN 0.216 8.551 8.270 0.108 0.000 0.531 27 T N -3.187 111.486 114.554 0.197 0.000 2.864 27 T HA 0.275 5.063 4.350 0.578 -0.091 0.299 27 T C -0.992 173.743 174.700 0.058 0.000 1.166 27 T CA -2.214 60.047 62.100 0.268 0.000 1.007 27 T CB 3.122 72.085 68.868 0.159 0.000 1.219 27 T HN -0.491 7.809 8.240 0.098 0.000 0.506 28 L N 2.901 124.150 121.223 0.043 0.000 2.342 28 L HA 0.126 4.426 4.340 -0.232 -0.099 0.285 28 L C -0.515 176.329 176.870 -0.043 0.000 1.095 28 L CA -0.108 54.661 54.840 -0.118 0.000 0.843 28 L CB -0.511 41.459 42.059 -0.148 0.000 1.201 28 L HN 0.880 9.162 8.230 0.282 0.117 0.445 29 T N 4.628 119.138 114.554 -0.073 0.000 2.899 29 T HA 0.060 4.393 4.350 -0.029 0.000 0.295 29 T C 1.043 175.686 174.700 -0.096 0.000 1.033 29 T CA -1.159 60.906 62.100 -0.059 0.000 1.084 29 T CB 1.491 70.334 68.868 -0.042 0.000 0.979 29 T HN 0.400 8.996 8.240 -0.100 -0.416 0.532 30 K N 6.846 127.207 120.400 -0.064 0.000 2.113 30 K HA -0.328 3.954 4.320 -0.062 0.000 0.208 30 K C 1.639 178.186 176.600 -0.089 0.000 1.047 30 K CA 3.484 59.732 56.287 -0.065 0.000 0.928 30 K CB -0.189 32.288 32.500 -0.040 0.000 0.716 30 K HN 0.687 8.911 8.250 -0.043 0.000 0.446 31 G N -3.748 105.000 108.800 -0.086 0.000 2.572 31 G HA2 -0.119 3.799 3.960 -0.069 0.000 0.216 31 G HA3 -0.119 3.805 3.960 -0.059 0.000 0.216 31 G C 0.198 175.010 174.900 -0.146 0.000 1.133 31 G CA 1.218 46.266 45.100 -0.085 0.000 0.791 31 G HN -0.062 8.163 8.290 -0.070 0.023 0.538 32 E N 2.798 122.848 120.200 -0.250 0.000 2.162 32 E HA -0.077 4.004 4.350 -0.448 0.000 0.193 32 E C 1.835 177.920 176.600 -0.859 0.000 0.953 32 E CA 1.043 57.111 56.400 -0.554 0.000 0.849 32 E CB 0.403 29.841 29.700 -0.437 0.000 0.810 32 E HN -0.258 7.806 8.360 -0.213 0.169 0.470 33 L N 1.969 122.877 121.223 -0.525 0.000 2.030 33 L HA -0.486 3.594 4.340 -0.434 0.000 0.222 33 L C 1.665 178.378 176.870 -0.262 0.000 1.082 33 L CA 3.324 57.947 54.840 -0.362 0.000 0.785 33 L CB 0.045 42.002 42.059 -0.170 0.000 0.895 33 L HN 0.311 8.314 8.230 -0.378 0.000 0.439 34 K N -2.314 117.976 120.400 -0.183 0.000 2.089 34 K HA -0.408 3.885 4.320 -0.045 0.000 0.210 34 K C 2.001 178.566 176.600 -0.058 0.000 1.048 34 K CA 3.018 59.254 56.287 -0.085 0.000 0.926 34 K CB -0.698 31.767 32.500 -0.058 0.000 0.714 34 K HN -0.739 7.399 8.250 -0.185 0.000 0.448 35 V N -0.857 119.007 119.914 -0.084 0.000 2.626 35 V HA -0.191 4.182 4.120 0.031 -0.235 0.252 35 V C 2.212 178.342 176.094 0.060 0.000 1.067 35 V CA 3.214 65.528 62.300 0.022 0.000 1.081 35 V CB -0.567 31.331 31.823 0.124 0.000 0.686 35 V HN -0.709 7.343 8.190 -0.186 0.026 0.468 36 L N 0.636 121.873 121.223 0.024 0.000 2.072 36 L HA -0.233 4.170 4.340 0.105 0.000 0.205 36 L C 1.392 178.298 176.870 0.060 0.000 1.079 36 L CA 3.535 58.410 54.840 0.058 0.000 0.752 36 L CB -0.222 41.832 42.059 -0.008 0.000 0.906 36 L HN -0.498 7.641 8.230 -0.096 0.034 0.436 37 M N -2.356 117.272 119.600 0.046 0.000 2.159 37 M HA -0.412 4.126 4.480 0.098 0.000 0.263 37 M C 2.882 179.238 176.300 0.093 0.000 1.063 37 M CA 2.645 57.992 55.300 0.079 0.000 1.110 37 M CB -1.536 31.107 32.600 0.072 0.000 1.374 37 M HN -0.601 7.606 8.290 0.007 0.087 0.411 38 E N -0.904 119.339 120.200 0.071 0.000 2.171 38 E HA -0.309 4.082 4.350 0.068 0.000 0.197 38 E C 1.577 178.218 176.600 0.068 0.000 0.997 38 E CA 2.650 59.089 56.400 0.066 0.000 0.810 38 E CB -0.382 29.348 29.700 0.051 0.000 0.738 38 E HN -0.403 7.991 8.360 0.055 0.000 0.467 39 K N -2.996 117.446 120.400 0.071 0.000 2.214 39 K HA 0.058 4.413 4.320 0.057 0.000 0.201 39 K C 1.474 178.121 176.600 0.079 0.000 1.049 39 K CA 1.352 57.678 56.287 0.066 0.000 0.978 39 K CB 0.790 33.327 32.500 0.062 0.000 0.842 39 K HN -0.514 7.624 8.250 0.073 0.156 0.474 40 E N -3.621 116.636 120.200 0.095 0.000 2.465 40 E HA 0.059 4.470 4.350 0.101 0.000 0.209 40 E C 0.079 176.760 176.600 0.135 0.000 0.951 40 E CA 0.683 57.149 56.400 0.111 0.000 0.997 40 E CB 1.803 31.574 29.700 0.117 0.000 1.025 40 E HN -0.027 8.388 8.360 0.093 0.000 0.500 41 L N -1.056 120.259 121.223 0.154 0.000 3.186 41 L HA 0.509 5.015 4.340 0.276 0.000 0.317 41 L C -1.880 175.170 176.870 0.300 0.000 1.296 41 L CA -1.724 53.263 54.840 0.244 0.000 0.870 41 L CB -0.335 41.810 42.059 0.144 0.000 1.302 41 L HN -0.306 7.897 8.230 0.136 0.109 0.590 42 P HA -0.163 4.324 4.420 0.112 0.000 0.221 42 P C 0.687 178.037 177.300 0.084 0.000 1.141 42 P CA 2.274 65.446 63.100 0.120 0.000 0.794 42 P CB -0.099 31.645 31.700 0.073 0.000 0.764 43 G N -5.305 103.541 108.800 0.076 0.000 2.572 43 G HA2 -0.092 3.785 3.960 -0.138 0.000 0.216 43 G HA3 -0.092 3.702 3.960 -0.277 0.000 0.216 43 G C 0.675 175.341 174.900 -0.389 0.000 1.133 43 G CA 0.487 45.484 45.100 -0.172 0.000 0.791 43 G HN 0.150 8.497 8.290 0.201 0.064 0.538 44 F N -1.040 118.929 119.950 0.031 0.000 2.749 44 F HA 0.260 4.805 4.527 0.029 0.000 0.300 44 F C 0.510 176.325 175.800 0.025 0.000 1.103 44 F CA 0.356 58.374 58.000 0.031 0.000 1.342 44 F CB 0.717 39.741 39.000 0.040 0.000 1.098 44 F HN -0.128 8.381 8.300 0.413 0.038 0.586 45 L N -1.712 119.593 121.223 0.138 0.000 2.552 45 L HA -0.158 4.295 4.340 0.092 -0.058 0.227 45 L C 1.044 177.937 176.870 0.038 0.000 1.146 45 L CA 1.781 56.671 54.840 0.084 0.000 0.858 45 L CB -1.123 40.982 42.059 0.077 0.000 0.969 45 L HN -0.414 7.734 8.230 0.139 0.165 0.451 46 Q N -2.774 117.031 119.800 0.007 0.000 2.291 46 Q HA -0.240 4.096 4.340 -0.006 0.000 0.205 46 Q C 1.277 177.278 176.000 0.002 0.000 0.970 46 Q CA 1.962 57.759 55.803 -0.011 0.000 0.876 46 Q CB -0.558 28.153 28.738 -0.045 0.000 0.935 46 Q HN -0.149 8.055 8.270 -0.009 0.060 0.455 47 S N -2.366 113.346 115.700 0.021 0.000 2.387 47 S HA -0.034 4.449 4.470 0.021 0.000 0.221 47 S C 1.426 176.049 174.600 0.038 0.000 1.041 47 S CA 2.401 60.621 58.200 0.032 0.000 0.959 47 S CB 1.761 64.992 63.200 0.051 0.000 0.843 47 S HN -0.695 7.608 8.310 0.031 0.025 0.488 48 G N 0.548 109.381 108.800 0.055 0.000 2.779 48 G HA2 -0.437 3.559 3.960 0.059 0.000 0.230 48 G HA3 -0.437 3.545 3.960 0.036 0.000 0.230 48 G C -1.968 172.956 174.900 0.039 0.000 1.243 48 G CA 0.794 45.923 45.100 0.048 0.000 0.769 48 G HN 0.000 8.309 8.290 0.076 0.026 0.516 49 K N -1.170 119.249 120.400 0.031 0.000 2.259 49 K HA -0.081 4.507 4.320 0.026 -0.252 0.514 49 K C -2.626 173.982 176.600 0.015 0.000 1.592 49 K CA 0.102 56.402 56.287 0.022 0.000 1.204 49 K CB -0.235 32.274 32.500 0.014 0.000 1.677 49 K HN -0.352 7.802 8.250 0.031 0.114 0.434 50 D N 7.334 127.743 120.400 0.014 0.000 2.613 50 D HA 0.035 4.679 4.640 0.007 0.000 0.312 50 D C -0.517 175.788 176.300 0.008 0.000 1.202 50 D CA -0.399 53.606 54.000 0.009 0.000 0.825 50 D CB 0.204 41.009 40.800 0.009 0.000 1.113 50 D HN 0.757 9.589 8.370 0.019 -0.451 0.502 51 K N -1.393 119.011 120.400 0.006 0.000 3.184 51 K HA -0.460 3.861 4.320 0.002 0.000 0.301 51 K C -1.351 175.253 176.600 0.007 0.000 1.170 51 K CA 1.912 58.201 56.287 0.004 0.000 0.897 51 K CB -2.637 29.863 32.500 0.000 0.000 1.218 51 K HN 0.313 8.566 8.250 0.005 0.000 0.441 52 D N -1.206 119.202 120.400 0.014 0.000 2.191 52 D HA -0.142 4.507 4.640 0.016 0.000 0.221 52 D C 0.110 176.428 176.300 0.030 0.000 1.006 52 D CA 0.834 54.846 54.000 0.020 0.000 0.910 52 D CB 0.273 41.086 40.800 0.022 0.000 1.031 52 D HN -0.233 8.020 8.370 0.015 0.126 0.447 53 A N -2.420 120.427 122.820 0.046 0.000 2.326 53 A HA 0.198 4.620 4.320 0.063 -0.064 0.303 53 A C 0.789 178.402 177.584 0.049 0.000 1.164 53 A CA -0.647 51.431 52.037 0.068 0.000 0.929 53 A CB 1.844 20.916 19.000 0.120 0.000 1.363 53 A HN -0.371 7.804 8.150 0.042 0.000 0.498 54 V N -1.821 118.126 119.914 0.054 0.000 0.532 54 V HA -0.539 3.596 4.120 0.024 0.000 0.092 54 V C 1.018 177.114 176.094 0.002 0.000 2.164 54 V CA 3.544 65.858 62.300 0.023 0.000 3.538 54 V CB -0.511 31.320 31.823 0.013 0.000 0.829 54 V HN 0.219 8.459 8.190 0.083 0.000 0.866 55 D N -0.651 119.749 120.400 0.000 0.000 2.149 55 D HA -0.399 4.230 4.640 -0.019 0.000 0.194 55 D C 1.528 177.815 176.300 -0.022 0.000 1.001 55 D CA 3.264 57.257 54.000 -0.012 0.000 0.849 55 D CB 0.172 40.969 40.800 -0.006 0.000 0.939 55 D HN 0.008 8.302 8.370 0.009 0.081 0.449 56 K N -3.583 116.812 120.400 -0.007 0.000 2.400 56 K HA 0.012 4.300 4.320 -0.053 0.000 0.194 56 K C 1.409 177.983 176.600 -0.043 0.000 1.033 56 K CA -0.062 56.212 56.287 -0.021 0.000 1.021 56 K CB -0.376 32.136 32.500 0.019 0.000 0.808 56 K HN -0.607 7.562 8.250 0.014 0.088 0.505 57 L N -2.350 118.855 121.223 -0.030 0.000 2.599 57 L HA -0.108 4.168 4.340 -0.106 0.000 0.230 57 L C 0.198 177.045 176.870 -0.039 0.000 1.141 57 L CA 0.746 55.551 54.840 -0.060 0.000 0.877 57 L CB -1.401 40.630 42.059 -0.048 0.000 1.009 57 L HN -0.837 7.210 8.230 -0.006 0.180 0.447 58 L N -2.196 118.993 121.223 -0.058 0.000 2.783 58 L HA 0.066 4.392 4.340 -0.024 0.000 0.174 58 L C 1.121 177.909 176.870 -0.136 0.000 1.235 58 L CA 1.709 56.513 54.840 -0.060 0.000 0.862 58 L CB 1.527 43.566 42.059 -0.033 0.000 1.249 58 L HN -0.672 7.322 8.230 -0.057 0.202 0.518 59 K N -1.381 118.945 120.400 -0.124 0.000 2.144 59 K HA -0.409 4.022 4.320 -0.115 -0.180 0.209 59 K C 2.306 178.762 176.600 -0.241 0.000 1.047 59 K CA 3.746 59.950 56.287 -0.139 0.000 0.927 59 K CB -0.511 31.935 32.500 -0.090 0.000 0.716 59 K HN 0.356 8.450 8.250 -0.085 0.105 0.454 60 D N -1.801 118.380 120.400 -0.364 0.000 2.117 60 D HA -0.203 4.147 4.640 -0.484 0.000 0.197 60 D C 1.575 177.119 176.300 -1.259 0.000 0.987 60 D CA 2.716 56.285 54.000 -0.717 0.000 0.829 60 D CB 0.062 40.439 40.800 -0.704 0.000 0.961 60 D HN -0.555 7.637 8.370 -0.280 0.010 0.460 61 L N -7.474 113.184 121.223 -0.941 0.000 2.316 61 L HA 0.169 4.088 4.340 -0.701 0.000 0.207 61 L C 1.511 178.250 176.870 -0.218 0.000 1.070 61 L CA 0.995 55.480 54.840 -0.592 0.000 0.820 61 L CB 0.085 41.992 42.059 -0.252 0.000 0.992 61 L HN -0.336 7.425 8.230 -0.609 0.104 0.466 62 D N 1.975 122.273 120.400 -0.171 0.000 2.286 62 D HA -0.476 4.131 4.640 -0.055 0.000 0.195 62 D C 1.755 178.005 176.300 -0.083 0.000 1.012 62 D CA 3.437 57.380 54.000 -0.096 0.000 0.901 62 D CB -0.224 40.517 40.800 -0.099 0.000 0.903 62 D HN 0.479 8.619 8.370 -0.207 0.106 0.451 63 A N -0.913 121.841 122.820 -0.110 0.000 2.042 63 A HA -0.329 3.960 4.320 -0.052 0.000 0.222 63 A C 1.499 179.065 177.584 -0.031 0.000 1.167 63 A CA 2.524 54.522 52.037 -0.064 0.000 0.649 63 A CB -0.538 18.422 19.000 -0.065 0.000 0.809 63 A HN -0.157 7.847 8.150 -0.181 0.037 0.457 64 N N -3.233 115.450 118.700 -0.028 0.000 2.416 64 N HA -0.056 4.677 4.740 -0.013 0.000 0.177 64 N C 0.842 176.333 175.510 -0.032 0.000 1.036 64 N CA 0.799 53.836 53.050 -0.022 0.000 0.901 64 N CB 0.787 39.262 38.487 -0.021 0.000 0.976 64 N HN -0.024 8.190 8.380 -0.043 0.141 0.444 65 G N -1.242 107.539 108.800 -0.032 0.000 2.449 65 G HA2 0.110 4.054 3.960 -0.026 0.000 0.192 65 G HA3 0.110 4.120 3.960 -0.023 -0.064 0.192 65 G C -1.184 173.704 174.900 -0.019 0.000 1.776 65 G CA 0.559 45.643 45.100 -0.026 0.000 0.699 65 G HN 0.191 8.299 8.290 -0.036 0.161 0.745 66 D N -3.686 116.703 120.400 -0.019 0.000 1.769 66 D HA -0.053 4.576 4.640 -0.019 0.000 0.521 66 D C -1.160 175.127 176.300 -0.022 0.000 0.976 66 D CA 1.019 55.009 54.000 -0.017 0.000 1.053 66 D CB 1.011 41.805 40.800 -0.009 0.000 1.746 66 D HN 0.184 8.542 8.370 -0.020 0.000 0.532 67 A N -1.729 121.081 122.820 -0.018 0.000 2.510 67 A HA -0.099 4.393 4.320 -0.028 -0.189 0.189 67 A C -1.359 176.224 177.584 -0.001 0.000 2.148 67 A CA 0.064 52.091 52.037 -0.017 0.000 1.512 67 A CB -0.033 18.957 19.000 -0.017 0.000 1.217 67 A HN -0.317 7.827 8.150 -0.010 0.000 0.371 68 Q N 1.870 121.676 119.800 0.009 0.000 2.431 68 Q HA -0.140 4.366 4.340 0.027 -0.150 0.234 68 Q C -0.572 175.463 176.000 0.059 0.000 1.203 68 Q CA -0.467 55.355 55.803 0.030 0.000 0.902 68 Q CB -0.287 28.468 28.738 0.029 0.000 1.455 68 Q HN 0.081 8.780 8.270 0.005 -0.427 0.515 69 V N 7.264 127.234 119.914 0.092 0.000 2.409 69 V HA -0.212 4.214 4.120 0.079 -0.259 0.270 69 V C -0.275 175.961 176.094 0.237 0.000 1.019 69 V CA 1.074 63.462 62.300 0.147 0.000 1.066 69 V CB 0.326 32.273 31.823 0.207 0.000 1.021 69 V HN 0.061 8.296 8.190 0.075 0.000 0.476 70 D N 7.885 128.325 120.400 0.068 0.000 2.363 70 D HA -0.100 4.604 4.640 0.105 0.000 0.240 70 D C 1.085 177.074 176.300 -0.517 0.000 1.236 70 D CA 0.007 53.936 54.000 -0.117 0.000 0.927 70 D CB 2.100 42.736 40.800 -0.274 0.000 1.150 70 D HN -0.143 8.372 8.370 0.003 -0.143 0.458 71 F N 0.221 119.479 119.950 -1.152 0.000 2.202 71 F HA -0.330 2.943 4.527 -2.090 0.000 0.301 71 F C 0.964 176.522 175.800 -0.404 0.000 1.082 71 F CA 2.894 60.055 58.000 -1.398 0.000 1.313 71 F CB -0.597 37.701 39.000 -1.170 0.000 1.024 71 F HN 0.611 8.396 8.300 -0.859 0.000 0.495 72 S N 1.035 116.040 115.700 -1.157 0.000 2.348 72 S HA -0.355 3.886 4.470 -0.382 0.000 0.221 72 S C 1.863 176.330 174.600 -0.221 0.000 1.033 72 S CA 4.595 62.427 58.200 -0.614 0.000 1.010 72 S CB -0.660 62.144 63.200 -0.661 0.000 0.891 72 S HN 0.159 7.739 8.310 -1.812 -0.357 0.442 73 E N 2.386 122.482 120.200 -0.173 0.000 2.051 73 E HA -0.355 4.032 4.350 0.061 0.000 0.192 73 E C 2.189 178.858 176.600 0.114 0.000 0.991 73 E CA 2.512 58.919 56.400 0.012 0.000 0.799 73 E CB -0.348 29.354 29.700 0.002 0.000 0.748 73 E HN -0.329 7.852 8.360 -0.298 0.000 0.449 74 F N 1.480 121.430 119.950 0.000 0.000 2.025 74 F HA -0.422 4.187 4.527 0.136 0.000 0.297 74 F C 1.844 177.702 175.800 0.096 0.000 1.132 74 F CA 3.980 62.042 58.000 0.104 0.000 1.191 74 F CB 0.192 39.338 39.000 0.244 0.000 0.963 74 F HN 0.146 8.541 8.300 0.158 0.000 0.481 75 I N -0.946 119.675 120.570 0.086 0.000 2.264 75 I HA -0.539 3.627 4.170 -0.006 0.000 0.248 75 I C 1.298 177.374 176.117 -0.069 0.000 1.111 75 I CA 2.657 63.972 61.300 0.025 0.000 1.382 75 I CB -0.305 37.769 38.000 0.124 0.000 1.060 75 I HN 0.328 8.521 8.210 0.163 0.114 0.418 76 V N 0.134 120.014 119.914 -0.057 0.000 2.287 76 V HA -0.534 3.492 4.120 -0.156 0.000 0.248 76 V C 1.352 177.273 176.094 -0.287 0.000 1.053 76 V CA 4.469 66.689 62.300 -0.133 0.000 1.027 76 V CB 0.008 31.793 31.823 -0.063 0.000 0.646 76 V HN -0.093 8.085 8.190 -0.020 0.000 0.447 77 F N -3.902 115.936 119.950 -0.187 0.000 2.743 77 F HA 0.001 4.440 4.527 -0.146 0.000 0.297 77 F C 1.506 177.125 175.800 -0.301 0.000 1.131 77 F CA 2.894 60.768 58.000 -0.211 0.000 1.426 77 F CB 0.379 39.262 39.000 -0.194 0.000 1.116 77 F HN -0.716 7.663 8.300 0.131 0.000 0.583 78 V N 2.596 122.327 119.914 -0.304 0.000 2.287 78 V HA -0.647 3.262 4.120 -0.353 0.000 0.248 78 V C 0.839 176.833 176.094 -0.166 0.000 1.053 78 V CA 4.994 67.108 62.300 -0.311 0.000 1.027 78 V CB -0.662 30.958 31.823 -0.338 0.000 0.646 78 V HN 0.639 8.523 8.190 -0.338 0.103 0.447 79 A N -3.403 119.321 122.820 -0.159 0.000 2.178 79 A HA -0.243 4.020 4.320 -0.095 0.000 0.218 79 A C 0.654 178.147 177.584 -0.152 0.000 1.157 79 A CA 2.618 54.572 52.037 -0.139 0.000 0.689 79 A CB -0.939 17.973 19.000 -0.146 0.000 0.787 79 A HN -0.284 7.763 8.150 -0.172 0.000 0.465 80 A N -1.371 121.335 122.820 -0.189 0.000 1.943 80 A HA -0.047 4.210 4.320 -0.104 0.000 0.213 80 A C 1.905 179.498 177.584 0.015 0.000 1.181 80 A CA 2.300 54.270 52.037 -0.111 0.000 0.653 80 A CB -0.267 18.634 19.000 -0.164 0.000 0.833 80 A HN -0.462 7.348 8.150 -0.217 0.210 0.451 81 I N 0.247 120.806 120.570 -0.018 0.000 2.163 81 I HA -0.452 3.775 4.170 0.095 0.000 0.243 81 I C 2.013 178.230 176.117 0.166 0.000 1.085 81 I CA 1.173 62.473 61.300 0.000 0.000 1.347 81 I CB -1.878 35.957 38.000 -0.274 0.000 1.044 81 I HN 0.659 8.638 8.210 -0.085 0.180 0.408 82 T N 0.069 114.671 114.554 0.080 0.000 2.635 82 T HA -0.477 3.973 4.350 0.166 0.000 0.267 82 T C 2.225 177.013 174.700 0.147 0.000 1.040 82 T CA 5.046 67.213 62.100 0.112 0.000 1.156 82 T CB -0.534 68.354 68.868 0.032 0.000 0.863 82 T HN 0.047 8.289 8.240 0.003 0.000 0.430 83 S N 2.204 117.957 115.700 0.087 0.000 2.365 83 S HA -0.440 4.096 4.470 0.110 0.000 0.225 83 S C 1.639 176.346 174.600 0.178 0.000 1.039 83 S CA 4.502 62.767 58.200 0.108 0.000 1.033 83 S CB -0.367 62.861 63.200 0.048 0.000 0.887 83 S HN -0.333 7.999 8.310 0.037 0.000 0.447 84 A N 0.186 123.132 122.820 0.210 0.000 1.940 84 A HA -0.240 4.186 4.320 0.176 0.000 0.219 84 A C 2.103 179.798 177.584 0.184 0.000 1.176 84 A CA 2.906 55.089 52.037 0.242 0.000 0.631 84 A CB -0.656 18.584 19.000 0.401 0.000 0.814 84 A HN 0.208 8.368 8.150 0.197 0.109 0.446 85 S N -2.101 113.745 115.700 0.242 0.000 2.371 85 S HA -0.253 4.201 4.470 -0.026 0.000 0.224 85 S C 2.139 176.819 174.600 0.133 0.000 1.029 85 S CA 3.012 61.282 58.200 0.116 0.000 0.978 85 S CB 0.321 63.617 63.200 0.160 0.000 0.833 85 S HN -0.128 8.394 8.310 0.354 0.000 0.466 86 H N 3.338 122.470 119.070 0.102 0.000 2.448 86 H HA -0.122 4.497 4.556 0.105 0.000 0.292 86 H C 1.917 177.342 175.328 0.161 0.000 1.035 86 H CA 3.247 59.374 56.048 0.131 0.000 1.349 86 H CB 0.295 30.150 29.762 0.155 0.000 1.425 86 H HN 0.525 8.890 8.280 0.322 0.108 0.539 87 K N -0.738 119.841 120.400 0.299 0.000 2.520 87 K HA -0.222 4.297 4.320 0.331 0.000 0.197 87 K C 0.485 177.262 176.600 0.294 0.000 1.044 87 K CA 1.905 58.358 56.287 0.278 0.000 0.938 87 K CB -0.653 31.961 32.500 0.189 0.000 0.767 87 K HN 0.350 8.762 8.250 0.269 0.000 0.481 88 Y N -3.101 117.265 120.300 0.110 0.000 2.610 88 Y HA 0.024 4.633 4.550 0.098 0.000 0.254 88 Y C -0.249 175.724 175.900 0.121 0.000 1.110 88 Y CA -1.533 56.621 58.100 0.090 0.000 1.238 88 Y CB 0.989 39.477 38.460 0.048 0.000 1.322 88 Y HN -0.821 7.509 8.280 0.227 0.086 0.547 89 F N 1.569 121.338 119.950 -0.303 0.000 2.641 89 F HA -0.711 3.582 4.527 -0.455 -0.039 0.588 89 F C 0.136 175.698 175.800 -0.396 0.000 0.500 89 F CA 3.686 61.442 58.000 -0.407 0.000 0.716 89 F CB -1.040 37.739 39.000 -0.368 0.000 1.601 89 F HN 0.926 9.140 8.300 0.050 0.115 0.254 90 E N -0.517 119.382 120.200 -0.501 0.000 2.160 90 E HA -0.435 3.705 4.350 -0.350 0.000 0.195 90 E C 1.553 177.963 176.600 -0.316 0.000 0.991 90 E CA 3.186 59.306 56.400 -0.466 0.000 0.810 90 E CB -0.347 28.985 29.700 -0.613 0.000 0.742 90 E HN 0.112 7.934 8.360 -0.750 0.088 0.466 91 K N -2.331 117.920 120.400 -0.247 0.000 1.973 91 K HA -0.268 4.046 4.320 -0.011 0.000 0.212 91 K C 2.147 178.653 176.600 -0.157 0.000 1.047 91 K CA 3.290 59.535 56.287 -0.070 0.000 0.937 91 K CB -0.619 31.933 32.500 0.087 0.000 0.721 91 K HN 0.104 8.054 8.250 -0.383 0.070 0.440 92 T N -1.931 112.477 114.554 -0.244 0.000 3.072 92 T HA -0.098 4.024 4.350 -0.168 0.128 0.266 92 T C 1.564 176.037 174.700 -0.379 0.000 1.127 92 T CA 1.841 63.775 62.100 -0.277 0.000 1.107 92 T CB -0.423 68.292 68.868 -0.254 0.000 0.910 92 T HN 0.053 8.135 8.240 -0.263 0.000 0.513 93 G N 0.682 109.191 108.800 -0.484 0.000 2.432 93 G HA2 -0.140 3.565 3.960 -0.425 0.000 0.219 93 G HA3 -0.140 3.616 3.960 -0.401 -0.037 0.219 93 G C 0.698 175.464 174.900 -0.223 0.000 1.135 93 G CA 1.609 46.472 45.100 -0.395 0.000 0.767 93 G HN -0.210 7.541 8.290 -0.553 0.208 0.550 94 L N -0.742 120.375 121.223 -0.177 0.000 2.071 94 L HA 0.066 4.347 4.340 -0.099 0.000 0.201 94 L C -0.210 176.598 176.870 -0.103 0.000 1.076 94 L CA 1.603 56.375 54.840 -0.113 0.000 0.755 94 L CB 0.897 42.907 42.059 -0.081 0.000 0.915 94 L HN -0.385 7.635 8.230 -0.196 0.092 0.445 95 K N 0.000 120.334 120.400 -0.110 0.000 2.780 95 K HA 0.000 4.276 4.320 -0.073 0.000 0.191 95 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 95 K CB 0.000 32.449 32.500 -0.086 0.000 1.064 95 K HN 0.000 8.071 8.250 -0.124 0.104 0.543