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 2v6z_1_M DATA FIRST_RESID 25 DATA SEQUENCE MAPERLRSRA LSAFKLRGLL LRGEAIKYLT EALQSISELE LEDKLEKIIN DATA SEQUENCE AVEKQPLSSN MIERSVVEAA VQESS 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 25 M HA 0.000 4.482 4.480 0.003 0.000 0.000 25 M C 0.000 176.301 176.300 0.001 0.000 0.000 25 M CA 0.000 55.301 55.300 0.002 0.000 0.000 25 M CB 0.000 32.601 32.600 0.002 0.000 0.000 26 A N 4.852 127.673 122.820 0.002 0.000 2.593 26 A HA 0.540 4.860 4.320 -0.001 0.000 0.290 26 A C -2.631 174.954 177.584 0.001 0.000 1.126 26 A CA -0.692 51.346 52.037 0.000 0.000 0.695 26 A CB 1.379 20.379 19.000 -0.000 0.000 1.290 26 A HN 0.089 8.241 8.150 0.003 0.000 0.414 27 P HA -0.334 4.087 4.420 0.001 0.000 0.217 27 P C 0.854 178.156 177.300 0.004 0.000 1.151 27 P CA 2.344 65.444 63.100 0.000 0.000 0.849 27 P CB 0.193 31.891 31.700 -0.004 0.000 0.787 28 E N -5.704 114.498 120.200 0.003 0.000 2.333 28 E HA -0.303 4.050 4.350 0.005 0.000 0.198 28 E C 2.000 178.604 176.600 0.007 0.000 1.007 28 E CA 2.472 58.875 56.400 0.004 0.000 0.845 28 E CB -0.694 29.008 29.700 0.003 0.000 0.766 28 E HN 0.485 8.832 8.360 0.002 0.013 0.507 29 R N -2.310 118.194 120.500 0.008 0.000 2.167 29 R HA 0.058 4.405 4.340 0.011 0.000 0.201 29 R C 1.820 178.128 176.300 0.014 0.000 1.024 29 R CA 1.677 57.783 56.100 0.010 0.000 1.053 29 R CB 0.758 31.063 30.300 0.008 0.000 0.987 29 R HN -0.218 7.898 8.270 0.006 0.158 0.493 30 L N 1.822 123.053 121.223 0.014 0.000 2.012 30 L HA -0.375 3.978 4.340 0.021 0.000 0.210 30 L C 1.482 178.369 176.870 0.028 0.000 1.073 30 L CA 3.745 58.596 54.840 0.019 0.000 0.748 30 L CB -0.088 41.979 42.059 0.014 0.000 0.891 30 L HN 0.339 8.575 8.230 0.010 0.000 0.431 31 R N -2.313 118.201 120.500 0.022 0.000 2.096 31 R HA -0.417 3.940 4.340 0.029 0.000 0.240 31 R C 2.644 178.962 176.300 0.031 0.000 1.139 31 R CA 3.933 60.048 56.100 0.024 0.000 0.952 31 R CB -0.234 30.074 30.300 0.013 0.000 0.854 31 R HN 0.222 8.501 8.270 0.016 0.000 0.436 32 S N -0.682 115.034 115.700 0.026 0.000 2.368 32 S HA -0.351 4.136 4.470 0.028 0.000 0.225 32 S C 1.910 176.533 174.600 0.038 0.000 1.030 32 S CA 3.573 61.790 58.200 0.028 0.000 0.999 32 S CB -0.457 62.755 63.200 0.020 0.000 0.844 32 S HN -0.168 8.154 8.310 0.020 0.000 0.459 33 R N 0.593 121.115 120.500 0.037 0.000 2.073 33 R HA -0.345 4.016 4.340 0.035 0.000 0.234 33 R C 2.314 178.653 176.300 0.064 0.000 1.134 33 R CA 2.432 58.557 56.100 0.041 0.000 0.952 33 R CB -0.677 29.642 30.300 0.032 0.000 0.850 33 R HN -0.370 7.918 8.270 0.031 0.000 0.433 34 A N -0.736 122.132 122.820 0.081 0.000 1.898 34 A HA -0.213 4.192 4.320 0.141 0.000 0.216 34 A C 2.074 179.781 177.584 0.204 0.000 1.181 34 A CA 2.874 54.993 52.037 0.137 0.000 0.620 34 A CB -0.448 18.625 19.000 0.121 0.000 0.819 34 A HN 0.216 8.404 8.150 0.063 0.000 0.442 35 L N -2.703 118.598 121.223 0.131 0.000 2.046 35 L HA -0.484 3.938 4.340 0.137 0.000 0.208 35 L C 2.245 179.205 176.870 0.151 0.000 1.077 35 L CA 3.072 57.986 54.840 0.124 0.000 0.747 35 L CB -0.331 41.761 42.059 0.055 0.000 0.896 35 L HN 0.311 8.593 8.230 0.086 0.000 0.432 36 S N -0.981 114.781 115.700 0.103 0.000 2.383 36 S HA -0.463 4.049 4.470 0.071 0.000 0.229 36 S C 1.470 176.117 174.600 0.078 0.000 1.030 36 S CA 4.051 62.297 58.200 0.077 0.000 1.002 36 S CB -0.672 62.557 63.200 0.048 0.000 0.829 36 S HN -0.450 7.910 8.310 0.084 0.000 0.467 37 A N 0.981 123.851 122.820 0.084 0.000 1.902 37 A HA -0.333 3.978 4.320 -0.016 0.000 0.217 37 A C 1.681 179.241 177.584 -0.039 0.000 1.181 37 A CA 3.054 55.096 52.037 0.008 0.000 0.623 37 A CB -0.589 18.399 19.000 -0.020 0.000 0.818 37 A HN -0.448 7.765 8.150 0.106 0.000 0.443 38 F N -2.166 117.789 119.950 0.009 0.000 2.146 38 F HA -0.351 4.181 4.527 0.008 0.000 0.298 38 F C 1.883 177.687 175.800 0.006 0.000 1.096 38 F CA 3.672 61.677 58.000 0.008 0.000 1.275 38 F CB -0.040 38.966 39.000 0.010 0.000 1.008 38 F HN -0.889 7.644 8.300 0.388 0.000 0.480 39 K N 0.392 120.899 120.400 0.180 0.000 2.097 39 K HA -0.264 4.274 4.320 0.100 -0.159 0.206 39 K C 3.016 179.650 176.600 0.056 0.000 1.049 39 K CA 2.967 59.314 56.287 0.099 0.000 0.933 39 K CB -0.103 32.443 32.500 0.076 0.000 0.717 39 K HN -0.071 8.303 8.250 0.206 0.000 0.442 40 L N -1.174 120.071 121.223 0.036 0.000 2.265 40 L HA -0.263 4.084 4.340 0.013 0.000 0.215 40 L C 1.622 178.491 176.870 -0.002 0.000 1.117 40 L CA 2.370 57.216 54.840 0.010 0.000 0.782 40 L CB -0.196 41.860 42.059 -0.005 0.000 0.914 40 L HN 0.155 8.412 8.230 0.044 0.000 0.441 41 R N -2.468 118.029 120.500 -0.005 0.000 2.334 41 R HA 0.083 4.413 4.340 -0.017 0.000 0.216 41 R C 0.200 176.511 176.300 0.018 0.000 0.905 41 R CA -0.841 55.252 56.100 -0.013 0.000 1.064 41 R CB 0.295 30.559 30.300 -0.060 0.000 1.046 41 R HN -0.481 7.648 8.270 0.003 0.143 0.508 42 G N -2.059 106.764 108.800 0.038 0.000 2.175 42 G HA2 -0.410 3.569 3.960 0.032 0.000 0.244 42 G HA3 -0.410 3.573 3.960 0.039 0.000 0.244 42 G C -0.433 174.506 174.900 0.066 0.000 0.982 42 G CA 0.276 45.401 45.100 0.043 0.000 0.641 42 G HN -0.432 7.693 8.290 0.040 0.189 0.527 43 L N -0.235 121.054 121.223 0.110 0.000 2.454 43 L HA 0.233 4.739 4.340 0.106 -0.101 0.256 43 L C -0.901 176.049 176.870 0.133 0.000 1.136 43 L CA -0.244 54.688 54.840 0.153 0.000 0.804 43 L CB 1.023 43.269 42.059 0.311 0.000 1.181 43 L HN -0.532 7.710 8.230 0.116 0.058 0.469 44 L N -3.254 118.014 121.223 0.076 0.000 2.350 44 L HA 0.287 4.642 4.340 0.024 0.000 0.260 44 L C -2.013 174.799 176.870 -0.096 0.000 1.015 44 L CA -0.966 53.878 54.840 0.007 0.000 0.821 44 L CB 3.988 46.047 42.059 -0.000 0.000 1.370 44 L HN 0.621 8.892 8.230 0.068 0.000 0.416 45 L N -0.428 120.702 121.223 -0.155 0.000 2.438 45 L HA 0.459 4.775 4.340 -0.302 -0.157 0.270 45 L C -0.920 175.853 176.870 -0.161 0.000 0.972 45 L CA -1.024 53.652 54.840 -0.272 0.000 0.831 45 L CB 3.137 44.897 42.059 -0.498 0.000 1.273 45 L HN 0.041 8.211 8.230 -0.100 0.000 0.405 46 R N 4.168 124.585 120.500 -0.138 0.000 2.811 46 R HA -0.057 4.243 4.340 -0.067 0.000 0.265 46 R C 1.513 177.770 176.300 -0.072 0.000 1.026 46 R CA -0.068 55.980 56.100 -0.087 0.000 1.142 46 R CB 0.756 31.009 30.300 -0.077 0.000 1.027 46 R HN 0.450 8.625 8.270 -0.158 0.000 0.465 47 G N 1.557 110.330 108.800 -0.044 0.000 2.422 47 G HA2 -0.268 3.679 3.960 -0.020 0.000 0.218 47 G HA3 -0.268 3.675 3.960 -0.028 0.000 0.218 47 G C 1.329 176.221 174.900 -0.015 0.000 1.140 47 G CA 1.987 47.071 45.100 -0.027 0.000 0.775 47 G HN 0.432 8.699 8.290 -0.039 0.000 0.545 48 E N 0.010 120.202 120.200 -0.014 0.000 2.208 48 E HA -0.188 4.176 4.350 0.022 0.000 0.193 48 E C 1.568 178.184 176.600 0.025 0.000 0.988 48 E CA 2.548 58.953 56.400 0.007 0.000 0.828 48 E CB -1.057 28.642 29.700 -0.001 0.000 0.763 48 E HN 0.374 8.720 8.360 -0.024 0.000 0.478 49 A N 0.867 123.675 122.820 -0.020 0.000 1.903 49 A HA -0.079 4.240 4.320 -0.001 0.000 0.213 49 A C 1.909 179.493 177.584 -0.001 0.000 1.185 49 A CA 2.063 54.081 52.037 -0.032 0.000 0.628 49 A CB -0.727 18.196 19.000 -0.128 0.000 0.830 49 A HN -0.447 7.546 8.150 -0.047 0.128 0.446 50 I N -0.716 119.827 120.570 -0.044 0.000 2.208 50 I HA -0.469 3.675 4.170 -0.043 0.000 0.245 50 I C 1.413 177.544 176.117 0.023 0.000 1.097 50 I CA 1.927 63.211 61.300 -0.027 0.000 1.363 50 I CB -0.195 37.780 38.000 -0.042 0.000 1.051 50 I HN 0.327 8.497 8.210 -0.067 0.000 0.413 51 K N -0.273 120.146 120.400 0.031 0.000 2.063 51 K HA -0.435 3.893 4.320 0.014 0.000 0.208 51 K C 1.872 178.500 176.600 0.047 0.000 1.048 51 K CA 3.586 59.893 56.287 0.033 0.000 0.928 51 K CB -0.356 32.163 32.500 0.031 0.000 0.713 51 K HN -0.746 7.516 8.250 0.020 0.000 0.442 52 Y N -0.201 120.088 120.300 -0.019 0.000 2.097 52 Y HA -0.396 4.150 4.550 -0.006 0.000 0.282 52 Y C 2.053 177.954 175.900 0.002 0.000 1.152 52 Y CA 3.708 61.802 58.100 -0.010 0.000 1.136 52 Y CB 0.137 38.589 38.460 -0.014 0.000 0.975 52 Y HN -0.668 7.658 8.280 0.198 0.073 0.498 53 L N -5.420 115.909 121.223 0.176 0.000 2.291 53 L HA -0.252 4.113 4.340 0.042 0.000 0.214 53 L C 1.751 178.633 176.870 0.020 0.000 1.120 53 L CA 2.641 57.544 54.840 0.105 0.000 0.799 53 L CB -1.541 40.638 42.059 0.201 0.000 0.925 53 L HN -0.186 8.195 8.230 0.251 0.000 0.446 54 T N 2.509 117.070 114.554 0.012 0.000 2.746 54 T HA -0.460 3.897 4.350 0.011 0.000 0.267 54 T C 1.594 176.271 174.700 -0.039 0.000 1.039 54 T CA 5.436 67.534 62.100 -0.003 0.000 1.142 54 T CB -0.446 68.424 68.868 0.002 0.000 0.866 54 T HN 0.169 8.427 8.240 0.030 0.000 0.444 55 E N 0.193 120.343 120.200 -0.083 0.000 2.107 55 E HA -0.249 4.056 4.350 -0.075 0.000 0.191 55 E C 2.736 179.255 176.600 -0.134 0.000 0.982 55 E CA 2.327 58.659 56.400 -0.113 0.000 0.809 55 E CB 0.057 29.667 29.700 -0.151 0.000 0.756 55 E HN -0.430 7.875 8.360 -0.092 0.000 0.459 56 A N -0.446 122.265 122.820 -0.182 0.000 2.015 56 A HA -0.097 4.132 4.320 -0.151 0.000 0.219 56 A C 1.241 178.791 177.584 -0.057 0.000 1.163 56 A CA 2.470 54.421 52.037 -0.144 0.000 0.646 56 A CB -0.106 18.794 19.000 -0.167 0.000 0.806 56 A HN -0.359 7.586 8.150 -0.232 0.066 0.448 57 L N -4.936 116.267 121.223 -0.033 0.000 2.808 57 L HA 0.244 4.582 4.340 -0.005 0.000 0.246 57 L C 1.044 177.908 176.870 -0.010 0.000 1.153 57 L CA -0.846 53.990 54.840 -0.007 0.000 0.956 57 L CB -0.265 41.804 42.059 0.018 0.000 1.270 57 L HN -0.326 7.857 8.230 -0.039 0.023 0.528 58 Q N 0.921 120.707 119.800 -0.023 0.000 2.248 58 Q HA -0.344 3.988 4.340 -0.014 0.000 0.208 58 Q C 0.258 176.250 176.000 -0.013 0.000 0.984 58 Q CA 2.802 58.594 55.803 -0.019 0.000 0.875 58 Q CB 0.204 28.924 28.738 -0.029 0.000 0.910 58 Q HN -0.855 7.222 8.270 -0.037 0.171 0.433 59 S N -4.556 111.137 115.700 -0.013 0.000 2.629 59 S HA 0.149 4.614 4.470 -0.008 0.000 0.236 59 S C -0.457 174.140 174.600 -0.005 0.000 1.010 59 S CA -0.942 57.252 58.200 -0.009 0.000 0.981 59 S CB 0.570 63.763 63.200 -0.011 0.000 0.919 59 S HN -0.019 8.252 8.310 -0.017 0.029 0.514 60 I N 3.174 123.743 120.570 -0.003 0.000 2.634 60 I HA -0.079 4.091 4.170 -0.000 0.000 0.284 60 I C -0.011 176.106 176.117 0.001 0.000 1.124 60 I CA -0.363 60.937 61.300 0.000 0.000 1.417 60 I CB 0.441 38.444 38.000 0.004 0.000 1.396 60 I HN -0.681 7.413 8.210 -0.004 0.113 0.571 61 S N 5.881 121.581 115.700 0.001 0.000 2.575 61 S HA -0.094 4.377 4.470 0.001 0.000 0.295 61 S C 0.913 175.515 174.600 0.003 0.000 1.267 61 S CA 0.529 58.730 58.200 0.001 0.000 1.074 61 S CB 0.836 64.037 63.200 0.001 0.000 0.829 61 S HN -0.009 8.302 8.310 0.001 0.000 0.497 62 E N 6.360 126.562 120.200 0.003 0.000 2.160 62 E HA -0.322 4.031 4.350 0.006 0.000 0.195 62 E C 1.326 177.929 176.600 0.004 0.000 0.991 62 E CA 2.716 59.119 56.400 0.004 0.000 0.810 62 E CB -0.432 29.271 29.700 0.004 0.000 0.742 62 E HN 0.711 9.072 8.360 0.002 0.000 0.466 63 L N -8.922 112.302 121.223 0.003 0.000 2.591 63 L HA 0.179 4.521 4.340 0.002 0.000 0.228 63 L C 0.645 177.515 176.870 0.001 0.000 1.133 63 L CA 1.333 56.174 54.840 0.002 0.000 0.880 63 L CB -0.445 41.614 42.059 0.001 0.000 1.033 63 L HN -0.451 7.761 8.230 0.002 0.019 0.450 64 E N -2.129 118.071 120.200 0.001 0.000 2.511 64 E HA 0.148 4.497 4.350 -0.002 0.000 0.209 64 E C 1.145 177.747 176.600 0.002 0.000 0.986 64 E CA 0.418 56.818 56.400 0.000 0.000 0.974 64 E CB 1.344 31.044 29.700 0.000 0.000 1.030 64 E HN -0.318 7.860 8.360 0.002 0.184 0.490 65 L N 1.075 122.302 121.223 0.005 0.000 2.042 65 L HA -0.401 3.946 4.340 0.012 0.000 0.210 65 L C 0.783 177.658 176.870 0.009 0.000 1.076 65 L CA 4.377 59.224 54.840 0.011 0.000 0.749 65 L CB -0.102 41.966 42.059 0.015 0.000 0.893 65 L HN -0.392 7.841 8.230 0.005 0.000 0.432 66 E N -1.691 118.511 120.200 0.003 0.000 2.047 66 E HA -0.441 3.905 4.350 -0.006 0.000 0.191 66 E C 1.328 177.916 176.600 -0.020 0.000 0.987 66 E CA 3.449 59.845 56.400 -0.007 0.000 0.799 66 E CB -0.433 29.262 29.700 -0.008 0.000 0.752 66 E HN 0.385 8.747 8.360 0.003 0.000 0.449 67 D N -1.688 118.704 120.400 -0.015 0.000 2.178 67 D HA -0.266 4.359 4.640 -0.025 0.000 0.202 67 D C 1.876 178.166 176.300 -0.016 0.000 0.974 67 D CA 2.894 56.884 54.000 -0.018 0.000 0.841 67 D CB 0.094 40.887 40.800 -0.012 0.000 0.953 67 D HN -0.103 8.261 8.370 -0.009 0.000 0.478 68 K N -0.843 119.553 120.400 -0.007 0.000 2.001 68 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 68 K C 2.310 178.910 176.600 -0.000 0.000 1.048 68 K CA 2.121 58.408 56.287 -0.000 0.000 0.932 68 K CB -0.155 32.350 32.500 0.008 0.000 0.715 68 K HN -0.281 7.966 8.250 -0.004 0.000 0.437 69 L N -0.329 120.894 121.223 0.001 0.000 2.191 69 L HA -0.308 4.053 4.340 0.035 0.000 0.212 69 L C 0.904 177.728 176.870 -0.076 0.000 1.103 69 L CA 2.720 57.559 54.840 -0.001 0.000 0.769 69 L CB -0.247 41.827 42.059 0.025 0.000 0.908 69 L HN -0.119 8.113 8.230 0.004 0.000 0.438 70 E N -0.716 119.435 120.200 -0.082 0.000 2.204 70 E HA -0.402 3.844 4.350 -0.173 0.000 0.195 70 E C 1.958 178.508 176.600 -0.083 0.000 0.990 70 E CA 3.275 59.609 56.400 -0.109 0.000 0.821 70 E CB -0.394 29.259 29.700 -0.077 0.000 0.750 70 E HN -0.208 8.082 8.360 -0.053 0.039 0.477 71 K N -2.370 118.003 120.400 -0.045 0.000 2.217 71 K HA -0.217 4.087 4.320 -0.027 0.000 0.202 71 K C 2.510 179.102 176.600 -0.013 0.000 1.051 71 K CA 2.497 58.770 56.287 -0.023 0.000 0.952 71 K CB -0.053 32.443 32.500 -0.006 0.000 0.736 71 K HN -0.406 7.676 8.250 -0.034 0.147 0.453 72 I N 0.271 120.837 120.570 -0.007 0.000 2.163 72 I HA -0.401 3.962 4.170 0.058 -0.159 0.240 72 I C 1.984 178.096 176.117 -0.009 0.000 1.081 72 I CA 3.510 64.832 61.300 0.037 0.000 1.353 72 I CB 0.144 38.214 38.000 0.117 0.000 1.054 72 I HN -0.528 7.528 8.210 -0.019 0.142 0.407 73 I N -0.211 120.266 120.570 -0.155 0.000 2.208 73 I HA -0.659 3.380 4.170 -0.219 0.000 0.245 73 I C 1.523 177.579 176.117 -0.101 0.000 1.097 73 I CA 4.614 65.770 61.300 -0.241 0.000 1.363 73 I CB -0.604 37.130 38.000 -0.444 0.000 1.051 73 I HN -0.179 7.910 8.210 -0.202 0.000 0.413 74 N N -0.547 118.107 118.700 -0.075 0.000 2.289 74 N HA -0.294 4.421 4.740 -0.041 0.000 0.184 74 N C 0.990 176.491 175.510 -0.015 0.000 1.016 74 N CA 3.080 56.106 53.050 -0.040 0.000 0.872 74 N CB 0.010 38.477 38.487 -0.035 0.000 0.973 74 N HN -0.092 8.235 8.380 -0.089 0.000 0.433 75 A N -0.757 122.061 122.820 -0.002 0.000 1.903 75 A HA -0.126 4.199 4.320 0.009 0.000 0.213 75 A C 1.853 179.452 177.584 0.024 0.000 1.185 75 A CA 2.604 54.649 52.037 0.014 0.000 0.628 75 A CB 0.292 19.307 19.000 0.024 0.000 0.830 75 A HN -0.421 7.570 8.150 -0.006 0.156 0.446 76 V N 0.302 120.241 119.914 0.042 0.000 2.332 76 V HA -0.528 3.628 4.120 0.061 0.000 0.248 76 V C 2.345 178.464 176.094 0.040 0.000 1.055 76 V CA 4.689 67.028 62.300 0.065 0.000 1.038 76 V CB -0.423 31.484 31.823 0.141 0.000 0.651 76 V HN 0.134 8.349 8.190 0.042 0.000 0.450 77 E N -1.406 118.805 120.200 0.019 0.000 2.463 77 E HA -0.191 4.168 4.350 0.016 0.000 0.201 77 E C 0.490 177.095 176.600 0.008 0.000 1.045 77 E CA 2.221 58.627 56.400 0.009 0.000 0.872 77 E CB -0.510 29.186 29.700 -0.008 0.000 0.797 77 E HN -0.126 8.239 8.360 0.008 0.000 0.538 78 K N -5.001 115.405 120.400 0.009 0.000 2.501 78 K HA 0.163 4.487 4.320 0.006 0.000 0.204 78 K C -0.254 176.351 176.600 0.009 0.000 1.067 78 K CA -0.355 55.936 56.287 0.007 0.000 1.060 78 K CB 0.786 33.288 32.500 0.004 0.000 0.873 78 K HN -0.383 7.688 8.250 0.013 0.186 0.540 79 Q N 1.648 121.456 119.800 0.013 0.000 2.214 79 Q HA 0.327 4.671 4.340 0.007 0.000 0.251 79 Q C -2.202 173.803 176.000 0.009 0.000 0.936 79 Q CA -2.835 52.975 55.803 0.010 0.000 0.894 79 Q CB 0.586 29.332 28.738 0.014 0.000 1.252 79 Q HN -0.586 7.587 8.270 0.017 0.108 0.448 80 P HA 0.077 4.499 4.420 0.004 0.000 0.276 80 P C -1.399 175.903 177.300 0.002 0.000 1.243 80 P CA 0.306 63.407 63.100 0.002 0.000 0.768 80 P CB 0.083 31.782 31.700 -0.001 0.000 0.856 81 L N -2.307 118.919 121.223 0.005 0.000 2.720 81 L HA 0.564 4.904 4.340 -0.000 0.000 0.261 81 L C -0.513 176.359 176.870 0.005 0.000 1.046 81 L CA -0.178 54.665 54.840 0.005 0.000 0.886 81 L CB 0.759 42.825 42.059 0.011 0.000 1.493 81 L HN -0.246 7.987 8.230 0.005 0.000 0.407 82 S N -2.106 113.596 115.700 0.003 0.000 2.893 82 S HA 0.005 4.478 4.470 0.004 0.000 0.258 82 S C -0.031 174.571 174.600 0.004 0.000 1.034 82 S CA 0.087 58.289 58.200 0.003 0.000 1.167 82 S CB 0.165 63.364 63.200 -0.000 0.000 1.137 82 S HN 0.280 8.591 8.310 0.001 0.000 0.650 83 S N 0.936 116.639 115.700 0.006 0.000 2.570 83 S HA 0.116 4.590 4.470 0.007 0.000 0.270 83 S C -0.903 173.706 174.600 0.014 0.000 1.149 83 S CA -0.674 57.530 58.200 0.007 0.000 0.837 83 S CB 1.441 64.641 63.200 0.000 0.000 1.124 83 S HN -0.698 7.616 8.310 0.007 0.000 0.465 84 N N 1.006 119.716 118.700 0.018 0.000 2.515 84 N HA -0.079 4.686 4.740 0.042 0.000 0.185 84 N C -0.673 174.853 175.510 0.026 0.000 1.109 84 N CA 0.983 54.052 53.050 0.032 0.000 0.903 84 N CB 0.124 38.632 38.487 0.034 0.000 0.969 84 N HN 0.117 8.505 8.380 0.013 0.000 0.450 85 M N 1.730 121.332 119.600 0.004 0.000 2.264 85 M HA 0.005 4.610 4.480 -0.027 -0.140 0.340 85 M C -0.690 175.590 176.300 -0.033 0.000 1.420 85 M CA -0.702 54.586 55.300 -0.020 0.000 1.254 85 M CB -0.414 32.173 32.600 -0.022 0.000 1.575 85 M HN -0.865 7.363 8.290 0.003 0.064 0.452 86 I N 6.470 127.002 120.570 -0.062 0.000 2.519 86 I HA 0.076 4.221 4.170 -0.041 0.000 0.287 86 I C -0.887 175.156 176.117 -0.124 0.000 1.047 86 I CA -2.057 59.190 61.300 -0.088 0.000 1.381 86 I CB 0.066 37.989 38.000 -0.129 0.000 1.417 86 I HN 0.736 8.794 8.210 -0.077 0.106 0.540 87 E N 6.291 126.430 120.200 -0.102 0.000 2.378 87 E HA 0.286 4.573 4.350 -0.105 0.000 0.265 87 E C -0.295 176.229 176.600 -0.126 0.000 0.932 87 E CA -1.853 54.487 56.400 -0.101 0.000 0.795 87 E CB 2.740 32.397 29.700 -0.073 0.000 1.296 87 E HN -0.098 8.214 8.360 -0.079 0.000 0.438 88 R N 1.352 121.774 120.500 -0.131 0.000 2.103 88 R HA -0.354 3.840 4.340 -0.244 0.000 0.242 88 R C 1.548 177.687 176.300 -0.267 0.000 1.142 88 R CA 4.308 60.284 56.100 -0.207 0.000 0.960 88 R CB -0.290 29.921 30.300 -0.148 0.000 0.858 88 R HN 0.627 8.837 8.270 -0.100 0.000 0.439 89 S N -2.774 112.824 115.700 -0.170 0.000 2.400 89 S HA -0.248 4.122 4.470 -0.166 0.000 0.232 89 S C 1.728 176.250 174.600 -0.130 0.000 1.025 89 S CA 2.774 60.888 58.200 -0.143 0.000 0.993 89 S CB -0.380 62.768 63.200 -0.087 0.000 0.808 89 S HN 0.218 8.452 8.310 -0.127 0.000 0.478 90 V N 0.942 120.791 119.914 -0.108 0.000 2.323 90 V HA -0.373 3.717 4.120 -0.049 0.000 0.244 90 V C 1.475 177.525 176.094 -0.073 0.000 1.041 90 V CA 3.732 65.992 62.300 -0.067 0.000 1.025 90 V CB 0.017 31.819 31.823 -0.035 0.000 0.656 90 V HN -0.593 7.407 8.190 -0.110 0.124 0.451 91 V N 0.561 120.402 119.914 -0.122 0.000 2.427 91 V HA -0.502 3.635 4.120 0.028 0.000 0.248 91 V C 1.822 177.799 176.094 -0.195 0.000 1.051 91 V CA 4.267 66.509 62.300 -0.097 0.000 1.048 91 V CB -1.084 30.686 31.823 -0.087 0.000 0.666 91 V HN -0.052 8.048 8.190 -0.150 0.000 0.456 92 E N -0.101 119.819 120.200 -0.467 0.000 2.265 92 E HA -0.314 3.672 4.350 -0.607 0.000 0.196 92 E C 0.761 177.295 176.600 -0.110 0.000 0.996 92 E CA 2.828 58.946 56.400 -0.469 0.000 0.832 92 E CB -0.068 29.319 29.700 -0.523 0.000 0.756 92 E HN 0.255 8.314 8.360 -0.502 0.000 0.491 93 A N -2.443 120.332 122.820 -0.075 0.000 2.035 93 A HA -0.112 4.207 4.320 -0.001 0.000 0.208 93 A C 0.818 178.411 177.584 0.015 0.000 1.206 93 A CA 1.527 53.554 52.037 -0.016 0.000 0.773 93 A CB 0.856 19.842 19.000 -0.024 0.000 0.878 93 A HN -0.679 7.364 8.150 -0.110 0.041 0.469 94 A N -0.341 122.494 122.820 0.024 0.000 1.930 94 A HA -0.132 4.296 4.320 0.043 -0.082 0.217 94 A C 1.619 179.250 177.584 0.077 0.000 1.175 94 A CA 2.533 54.603 52.037 0.055 0.000 0.627 94 A CB -0.348 18.703 19.000 0.084 0.000 0.815 94 A HN -0.242 7.836 8.150 0.001 0.073 0.443 95 V N -1.383 118.598 119.914 0.110 0.000 2.469 95 V HA -0.298 3.896 4.120 0.124 0.000 0.251 95 V C 1.833 177.983 176.094 0.092 0.000 1.064 95 V CA 3.232 65.613 62.300 0.135 0.000 1.066 95 V CB -0.301 31.667 31.823 0.242 0.000 0.667 95 V HN 0.347 8.602 8.190 0.109 0.000 0.461 96 Q N -0.610 119.235 119.800 0.076 0.000 2.170 96 Q HA -0.235 4.140 4.340 0.057 0.000 0.203 96 Q C 1.647 177.671 176.000 0.039 0.000 0.976 96 Q CA 2.485 58.320 55.803 0.054 0.000 0.858 96 Q CB -0.782 27.981 28.738 0.043 0.000 0.907 96 Q HN -0.378 7.908 8.270 0.074 0.028 0.433 97 E N -2.896 117.325 120.200 0.036 0.000 2.158 97 E HA -0.072 4.290 4.350 0.021 0.000 0.191 97 E C 1.119 177.733 176.600 0.025 0.000 0.982 97 E CA 1.273 57.688 56.400 0.025 0.000 0.823 97 E CB 0.188 29.900 29.700 0.021 0.000 0.766 97 E HN -0.541 7.828 8.360 0.041 0.016 0.468 98 S N -2.117 113.603 115.700 0.034 0.000 2.453 98 S HA -0.101 4.381 4.470 0.019 0.000 0.231 98 S C 1.079 175.696 174.600 0.027 0.000 1.005 98 S CA 1.557 59.775 58.200 0.030 0.000 0.949 98 S CB 0.589 63.814 63.200 0.042 0.000 0.774 98 S HN -0.701 7.549 8.310 0.045 0.087 0.510 99 S N 0.000 115.719 115.700 0.031 0.000 2.498 99 S HA 0.000 4.486 4.470 0.026 0.000 0.327 99 S CA 0.000 58.216 58.200 0.026 0.000 1.107 99 S CB 0.000 63.218 63.200 0.030 0.000 0.593 99 S HN 0.000 8.293 8.310 0.038 0.040 0.517