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 1zr9_1_A DATA FIRST_RESID 28 DATA SEQUENCE DPNAEFDPDL PGGGLHRCLA CARYFIDSTN LKTHFRSKDH KKRLKQLSVE DATA SEQUENCE PYSQEEAERA AGMGSYV 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 28 D HA 0.000 4.609 4.640 -0.052 0.000 0.175 28 D C 0.000 176.251 176.300 -0.082 0.000 2.045 28 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 28 D CB 0.000 40.749 40.800 -0.084 0.000 0.688 29 P HA 0.106 4.493 4.420 -0.054 0.000 0.267 29 P C -1.179 176.076 177.300 -0.075 0.000 1.205 29 P CA -0.174 62.892 63.100 -0.056 0.000 0.765 29 P CB 0.481 32.160 31.700 -0.034 0.000 0.828 30 N N 1.313 119.965 118.700 -0.081 0.000 2.573 30 N HA -0.322 4.369 4.740 -0.082 0.000 0.280 30 N C -2.000 173.376 175.510 -0.224 0.000 1.187 30 N CA 0.328 53.323 53.050 -0.093 0.000 0.717 30 N CB -0.236 38.235 38.487 -0.027 0.000 0.899 30 N HN 0.602 8.942 8.380 -0.066 0.000 0.546 31 A N 2.320 124.934 122.820 -0.345 0.000 2.599 31 A HA 0.058 3.573 4.320 -1.342 0.000 0.300 31 A C -1.242 176.017 177.584 -0.541 0.000 1.151 31 A CA -0.096 51.495 52.037 -0.744 0.000 0.883 31 A CB 0.910 19.545 19.000 -0.609 0.000 1.480 31 A HN 0.104 8.113 8.150 -0.236 0.000 0.401 32 E N 2.289 122.221 120.200 -0.447 0.000 2.371 32 E HA -0.101 4.167 4.350 -0.137 0.000 0.194 32 E C -0.205 176.347 176.600 -0.080 0.000 1.012 32 E CA 0.095 56.401 56.400 -0.156 0.000 0.860 32 E CB 0.110 29.809 29.700 -0.002 0.000 0.811 32 E HN 0.546 8.642 8.360 -0.439 0.000 0.502 33 F N -5.061 114.889 119.950 0.000 0.000 2.457 33 F HA 0.222 4.748 4.527 -0.003 0.000 0.330 33 F C -1.317 174.478 175.800 -0.008 0.000 1.069 33 F CA -2.720 55.280 58.000 -0.000 0.000 1.009 33 F CB 1.623 40.630 39.000 0.012 0.000 1.276 33 F HN -0.807 6.899 8.300 -0.888 0.061 0.492 34 D N -0.101 120.439 120.400 0.232 0.000 2.168 34 D HA 0.363 5.015 4.640 0.021 0.000 0.246 34 D C -1.074 175.360 176.300 0.222 0.000 1.050 34 D CA -3.676 50.393 54.000 0.115 0.000 0.857 34 D CB 2.156 42.968 40.800 0.020 0.000 1.169 34 D HN 0.161 8.554 8.370 0.263 0.135 0.453 35 P HA 0.185 4.739 4.420 0.223 0.000 0.249 35 P C -1.074 176.256 177.300 0.050 0.000 1.229 35 P CA 0.887 64.082 63.100 0.159 0.000 0.788 35 P CB 0.404 32.188 31.700 0.140 0.000 1.072 36 D N -1.601 118.801 120.400 0.003 0.000 2.379 36 D HA -0.027 4.596 4.640 -0.028 0.000 0.218 36 D C -0.243 176.002 176.300 -0.092 0.000 1.006 36 D CA 0.652 54.625 54.000 -0.044 0.000 0.893 36 D CB 1.514 42.278 40.800 -0.061 0.000 1.019 36 D HN 0.218 8.950 8.370 0.002 -0.361 0.503 37 L N 1.596 122.744 121.223 -0.126 0.000 2.292 37 L HA 0.478 4.644 4.340 -0.290 0.000 0.284 37 L C -2.004 174.811 176.870 -0.092 0.000 1.065 37 L CA -2.765 51.933 54.840 -0.237 0.000 0.806 37 L CB -0.102 41.676 42.059 -0.467 0.000 1.175 37 L HN -0.642 7.750 8.230 -0.081 -0.210 0.431 38 P HA -0.026 4.398 4.420 0.008 0.000 0.263 38 P C 0.163 177.532 177.300 0.115 0.000 1.195 38 P CA 0.611 63.725 63.100 0.024 0.000 0.762 38 P CB 0.183 31.893 31.700 0.016 0.000 0.799 39 G N 3.461 112.330 108.800 0.114 0.000 2.147 39 G HA2 -0.375 3.854 3.960 0.188 0.000 0.244 39 G HA3 -0.375 4.080 3.960 0.357 -0.281 0.244 39 G C 0.605 175.635 174.900 0.217 0.000 1.005 39 G CA 0.325 45.565 45.100 0.232 0.000 0.713 39 G HN 0.421 8.743 8.290 0.054 0.000 0.515 40 G N -2.030 106.842 108.800 0.120 0.000 2.168 40 G HA2 -0.463 3.909 3.960 0.204 0.000 0.263 40 G HA3 -0.463 3.623 3.960 0.211 0.000 0.263 40 G C 0.368 175.354 174.900 0.142 0.000 0.977 40 G CA 0.230 45.432 45.100 0.169 0.000 0.659 40 G HN -0.121 8.175 8.290 0.073 0.038 0.533 41 G N -1.830 107.050 108.800 0.133 0.000 2.155 41 G HA2 -0.464 3.710 3.960 0.355 0.000 0.257 41 G HA3 -0.464 3.537 3.960 0.068 0.000 0.257 41 G C 0.028 175.072 174.900 0.239 0.000 0.983 41 G CA 1.123 46.341 45.100 0.197 0.000 0.676 41 G HN -0.338 7.855 8.290 0.146 0.184 0.528 42 L N -3.032 118.263 121.223 0.119 0.000 2.554 42 L HA 0.042 4.380 4.340 -0.003 0.000 0.225 42 L C -0.733 176.010 176.870 -0.212 0.000 1.104 42 L CA -0.007 54.789 54.840 -0.073 0.000 0.866 42 L CB 0.199 42.136 42.059 -0.203 0.000 1.047 42 L HN -0.560 7.580 8.230 0.137 0.173 0.468 43 H N -0.990 118.201 119.070 0.201 0.000 2.786 43 H HA 0.257 4.908 4.556 0.160 0.000 0.284 43 H C -1.822 173.664 175.328 0.264 0.000 1.104 43 H CA -1.331 54.835 56.048 0.197 0.000 1.339 43 H CB 0.277 30.146 29.762 0.179 0.000 1.427 43 H HN -0.120 8.266 8.280 0.263 0.051 0.497 44 R N 2.554 123.225 120.500 0.286 0.000 2.750 44 R HA 0.841 5.537 4.340 0.236 -0.215 0.281 44 R C -1.195 175.264 176.300 0.265 0.000 0.972 44 R CA -1.861 54.362 56.100 0.206 0.000 0.912 44 R CB 3.337 33.629 30.300 -0.013 0.000 1.187 44 R HN 0.143 8.548 8.270 0.225 0.000 0.464 45 C N 3.540 123.037 119.300 0.329 0.000 2.265 45 C HA 0.256 4.982 4.460 0.443 0.000 0.332 45 C C 0.409 175.523 174.990 0.207 0.000 1.248 45 C CA -1.211 58.042 59.018 0.393 0.000 1.727 45 C CB -0.241 27.849 27.740 0.584 0.000 2.348 45 C HN 0.271 8.725 8.230 0.372 0.000 0.519 46 L N 6.054 127.365 121.223 0.146 0.000 2.093 46 L HA -0.224 4.127 4.340 0.018 0.000 0.208 46 L C 1.157 178.072 176.870 0.075 0.000 1.085 46 L CA 2.616 57.493 54.840 0.063 0.000 0.755 46 L CB -0.332 41.750 42.059 0.039 0.000 0.904 46 L HN 0.792 9.119 8.230 0.162 0.000 0.435 47 A N -2.519 120.372 122.820 0.118 0.000 2.121 47 A HA -0.139 4.235 4.320 0.090 0.000 0.218 47 A C 0.734 178.446 177.584 0.214 0.000 1.154 47 A CA 1.918 54.040 52.037 0.142 0.000 0.679 47 A CB -0.080 18.983 19.000 0.104 0.000 0.795 47 A HN 0.250 8.464 8.150 0.127 0.012 0.458 48 C N -3.427 116.006 119.300 0.221 0.000 3.230 48 C HA 0.138 4.689 4.460 0.151 0.000 0.300 48 C C -0.971 174.025 174.990 0.010 0.000 1.292 48 C CA -0.706 58.404 59.018 0.153 0.000 1.707 48 C CB 0.305 28.164 27.740 0.198 0.000 2.181 48 C HN -0.595 7.588 8.230 0.225 0.183 0.655 49 A N -0.826 121.970 122.820 -0.040 0.000 2.816 49 A HA -0.467 3.724 4.320 -0.215 0.000 0.270 49 A C -0.753 176.610 177.584 -0.369 0.000 1.413 49 A CA 1.481 53.413 52.037 -0.174 0.000 0.866 49 A CB -1.597 17.360 19.000 -0.071 0.000 1.032 49 A HN 0.095 8.137 8.150 0.012 0.115 0.642 50 R N -2.504 117.785 120.500 -0.353 0.000 2.532 50 R HA 0.246 4.369 4.340 -0.361 0.000 0.295 50 R C -1.356 174.581 176.300 -0.605 0.000 0.968 50 R CA -1.734 54.081 56.100 -0.475 0.000 0.916 50 R CB 2.009 31.985 30.300 -0.539 0.000 1.124 50 R HN -0.873 7.242 8.270 -0.190 0.041 0.463 51 Y N 0.246 120.341 120.300 -0.342 0.000 2.331 51 Y HA 0.452 5.177 4.550 0.032 -0.156 0.338 51 Y C -0.083 175.604 175.900 -0.354 0.000 0.992 51 Y CA -0.771 57.226 58.100 -0.172 0.000 1.121 51 Y CB 1.531 39.947 38.460 -0.073 0.000 1.184 51 Y HN 0.106 8.319 8.280 -0.111 0.000 0.469 52 F N 1.373 121.401 119.950 0.130 0.000 2.492 52 F HA 0.348 4.886 4.527 0.020 0.000 0.327 52 F C 1.300 177.139 175.800 0.065 0.000 1.079 52 F CA -1.502 56.524 58.000 0.045 0.000 0.967 52 F CB 2.751 41.729 39.000 -0.036 0.000 1.169 52 F HN 0.773 9.360 8.300 0.478 0.000 0.472 53 I N -4.011 116.660 120.570 0.168 0.000 2.454 53 I HA -0.337 4.016 4.170 0.096 -0.125 0.254 53 I C -0.291 175.814 176.117 -0.020 0.000 1.156 53 I CA 2.279 63.625 61.300 0.077 0.000 1.433 53 I CB 0.238 38.254 38.000 0.027 0.000 1.082 53 I HN 0.339 8.643 8.210 0.156 0.000 0.432 54 D N -4.264 116.050 120.400 -0.142 0.000 2.602 54 D HA 0.191 4.390 4.640 -0.735 0.000 0.236 54 D C -0.030 175.932 176.300 -0.563 0.000 1.209 54 D CA -1.352 52.376 54.000 -0.454 0.000 0.831 54 D CB 2.490 43.160 40.800 -0.216 0.000 1.478 54 D HN -0.666 7.663 8.370 -0.014 0.032 0.438 55 S N 2.982 118.229 115.700 -0.754 0.000 2.399 55 S HA -0.266 4.108 4.470 -0.159 0.000 0.231 55 S C 1.776 176.271 174.600 -0.175 0.000 1.022 55 S CA 3.432 61.461 58.200 -0.284 0.000 0.983 55 S CB 0.142 63.328 63.200 -0.023 0.000 0.803 55 S HN 0.392 8.184 8.310 -0.863 0.000 0.480 56 T N 3.375 117.831 114.554 -0.163 0.000 2.746 56 T HA -0.341 3.956 4.350 -0.089 0.000 0.267 56 T C 1.835 176.444 174.700 -0.153 0.000 1.039 56 T CA 4.977 67.007 62.100 -0.117 0.000 1.142 56 T CB -0.440 68.378 68.868 -0.084 0.000 0.866 56 T HN 0.430 8.941 8.240 -0.185 -0.382 0.444 57 N N 1.794 120.396 118.700 -0.163 0.000 2.188 57 N HA -0.182 4.489 4.740 -0.115 0.000 0.184 57 N C 2.098 177.343 175.510 -0.442 0.000 1.018 57 N CA 3.251 56.207 53.050 -0.157 0.000 0.858 57 N CB -0.219 38.272 38.487 0.005 0.000 0.989 57 N HN -0.779 7.419 8.380 -0.156 0.088 0.426 58 L N 0.667 121.530 121.223 -0.599 0.000 2.005 58 L HA -0.162 2.863 4.340 -2.191 0.000 0.207 58 L C 0.870 177.174 176.870 -0.943 0.000 1.072 58 L CA 3.192 57.379 54.840 -1.089 0.000 0.744 58 L CB -0.324 41.407 42.059 -0.548 0.000 0.895 58 L HN -0.214 7.703 8.230 -0.363 0.095 0.433 59 K N -3.220 116.906 120.400 -0.457 0.000 2.147 59 K HA -0.243 3.972 4.320 -0.175 0.000 0.205 59 K C 3.056 179.513 176.600 -0.239 0.000 1.049 59 K CA 2.897 59.050 56.287 -0.224 0.000 0.936 59 K CB -0.604 31.901 32.500 0.008 0.000 0.722 59 K HN 0.247 8.202 8.250 -0.310 0.109 0.446 60 T N 1.804 116.214 114.554 -0.241 0.000 2.833 60 T HA -0.277 4.016 4.350 -0.095 0.000 0.269 60 T C 1.726 176.311 174.700 -0.191 0.000 1.054 60 T CA 4.226 66.233 62.100 -0.156 0.000 1.135 60 T CB -0.218 68.585 68.868 -0.108 0.000 0.869 60 T HN -0.001 8.087 8.240 -0.254 0.000 0.466 61 H N 2.557 121.350 119.070 -0.461 0.000 2.456 61 H HA -0.211 4.219 4.556 -0.211 0.000 0.296 61 H C 0.993 176.167 175.328 -0.257 0.000 1.079 61 H CA 2.971 58.759 56.048 -0.432 0.000 1.322 61 H CB -0.243 29.077 29.762 -0.737 0.000 1.388 61 H HN -0.541 7.327 8.280 -0.471 0.129 0.538 62 F N -3.313 116.496 119.950 -0.236 0.000 2.773 62 F HA 0.124 4.505 4.527 -0.243 0.000 0.304 62 F C 0.176 175.907 175.800 -0.115 0.000 1.129 62 F CA -0.311 57.576 58.000 -0.188 0.000 1.378 62 F CB -1.483 37.454 39.000 -0.105 0.000 1.095 62 F HN -0.648 7.138 8.300 -0.607 0.150 0.565 63 R N -1.341 119.157 120.500 -0.002 0.000 2.323 63 R HA -0.172 4.190 4.340 0.037 0.000 0.198 63 R C -0.125 176.173 176.300 -0.002 0.000 0.988 63 R CA 0.997 57.101 56.100 0.006 0.000 1.041 63 R CB -0.123 30.169 30.300 -0.013 0.000 0.926 63 R HN -0.631 7.382 8.270 -0.092 0.201 0.476 64 S N 1.908 117.599 115.700 -0.015 0.000 2.411 64 S HA 0.144 4.607 4.470 -0.012 0.000 0.304 64 S C -0.089 174.536 174.600 0.041 0.000 1.098 64 S CA -0.083 58.111 58.200 -0.008 0.000 1.068 64 S CB 0.226 63.386 63.200 -0.066 0.000 1.032 64 S HN -0.735 7.459 8.310 -0.042 0.091 0.511 65 K N 6.679 127.094 120.400 0.026 0.000 2.152 65 K HA -0.309 4.028 4.320 0.029 0.000 0.206 65 K C 1.781 178.402 176.600 0.035 0.000 1.048 65 K CA 2.690 58.992 56.287 0.026 0.000 0.933 65 K CB -0.750 31.757 32.500 0.010 0.000 0.721 65 K HN 0.284 8.541 8.250 0.013 0.000 0.447 66 D N -2.949 117.474 120.400 0.038 0.000 2.183 66 D HA -0.205 4.452 4.640 0.028 0.000 0.203 66 D C 1.828 178.184 176.300 0.094 0.000 0.969 66 D CA 2.934 56.959 54.000 0.042 0.000 0.842 66 D CB -0.093 40.721 40.800 0.024 0.000 0.957 66 D HN 0.317 8.672 8.370 0.028 0.031 0.484 67 H N 0.438 119.504 119.070 -0.008 0.000 2.293 67 H HA -0.214 4.353 4.556 0.019 0.000 0.300 67 H C 2.080 177.404 175.328 -0.007 0.000 1.082 67 H CA 3.024 59.074 56.048 0.005 0.000 1.308 67 H CB 0.116 29.877 29.762 -0.001 0.000 1.375 67 H HN -0.662 7.575 8.280 0.136 0.124 0.495 68 K N -2.202 118.249 120.400 0.086 0.000 2.211 68 K HA -0.297 3.904 4.320 -0.199 0.000 0.203 68 K C 2.125 178.688 176.600 -0.061 0.000 1.050 68 K CA 3.179 59.418 56.287 -0.079 0.000 0.945 68 K CB -0.279 32.176 32.500 -0.074 0.000 0.732 68 K HN -0.663 7.673 8.250 0.144 0.000 0.451 69 K N 0.058 120.449 120.400 -0.015 0.000 2.063 69 K HA -0.371 3.922 4.320 -0.045 0.000 0.208 69 K C 2.205 178.796 176.600 -0.015 0.000 1.048 69 K CA 3.323 59.598 56.287 -0.021 0.000 0.928 69 K CB -0.071 32.429 32.500 -0.000 0.000 0.713 69 K HN -0.266 7.984 8.250 0.016 0.010 0.442 70 R N -1.126 119.387 120.500 0.021 0.000 2.115 70 R HA -0.165 4.352 4.340 0.016 -0.168 0.230 70 R C 2.525 178.820 176.300 -0.008 0.000 1.111 70 R CA 1.843 57.960 56.100 0.028 0.000 0.976 70 R CB -0.841 29.514 30.300 0.091 0.000 0.870 70 R HN -0.412 7.783 8.270 0.057 0.109 0.445 71 L N -0.889 120.304 121.223 -0.051 0.000 2.093 71 L HA -0.370 3.923 4.340 -0.078 0.000 0.208 71 L C 1.683 178.502 176.870 -0.085 0.000 1.085 71 L CA 3.044 57.826 54.840 -0.097 0.000 0.755 71 L CB -0.631 41.315 42.059 -0.189 0.000 0.904 71 L HN -0.042 8.030 8.230 -0.053 0.127 0.435 72 K N -0.937 119.409 120.400 -0.089 0.000 2.057 72 K HA -0.396 3.858 4.320 -0.109 0.000 0.207 72 K C 2.758 179.317 176.600 -0.068 0.000 1.049 72 K CA 3.192 59.421 56.287 -0.096 0.000 0.931 72 K CB -0.144 32.286 32.500 -0.117 0.000 0.714 72 K HN -0.064 8.051 8.250 -0.088 0.082 0.440 73 Q N -1.423 118.349 119.800 -0.048 0.000 2.079 73 Q HA -0.267 4.052 4.340 -0.035 0.000 0.200 73 Q C 2.159 178.144 176.000 -0.025 0.000 0.974 73 Q CA 2.421 58.205 55.803 -0.032 0.000 0.840 73 Q CB 0.148 28.875 28.738 -0.018 0.000 0.898 73 Q HN -0.606 7.559 8.270 -0.045 0.078 0.430 74 L N -3.049 118.160 121.223 -0.023 0.000 2.395 74 L HA -0.069 4.265 4.340 -0.010 0.000 0.218 74 L C -0.053 176.803 176.870 -0.023 0.000 1.130 74 L CA -0.012 54.818 54.840 -0.016 0.000 0.826 74 L CB 0.561 42.614 42.059 -0.009 0.000 0.941 74 L HN -0.321 7.893 8.230 -0.027 0.000 0.451 75 S N -4.912 110.767 115.700 -0.035 0.000 3.450 75 S HA -0.381 4.064 4.470 -0.042 0.000 0.288 75 S C 0.294 174.872 174.600 -0.036 0.000 1.256 75 S CA 0.589 58.769 58.200 -0.034 0.000 0.910 75 S CB -1.043 62.145 63.200 -0.020 0.000 1.090 75 S HN -0.370 7.754 8.310 -0.043 0.160 0.630 76 V N -0.736 119.148 119.914 -0.050 0.000 2.237 76 V HA -0.258 3.838 4.120 -0.041 0.000 0.245 76 V C 0.158 176.211 176.094 -0.068 0.000 1.046 76 V CA 2.848 65.113 62.300 -0.058 0.000 1.007 76 V CB 0.478 32.253 31.823 -0.080 0.000 0.638 76 V HN -0.172 7.946 8.190 -0.054 0.040 0.445 77 E N -3.124 117.022 120.200 -0.090 0.000 2.502 77 E HA 0.341 4.659 4.350 -0.052 0.000 0.261 77 E C -2.567 173.991 176.600 -0.070 0.000 0.974 77 E CA -3.384 52.966 56.400 -0.083 0.000 0.795 77 E CB 0.190 29.812 29.700 -0.130 0.000 1.385 77 E HN -0.456 7.841 8.360 -0.105 0.000 0.400 78 P HA -0.018 4.322 4.420 -0.133 0.000 0.271 78 P C -0.878 176.485 177.300 0.105 0.000 1.226 78 P CA 0.235 63.321 63.100 -0.023 0.000 0.765 78 P CB 0.355 32.091 31.700 0.061 0.000 0.835 79 Y N -2.211 118.055 120.300 -0.057 0.000 2.823 79 Y HA -0.277 4.539 4.550 -0.049 -0.295 0.067 79 Y C -0.736 175.119 175.900 -0.075 0.000 1.990 79 Y CA 0.211 58.278 58.100 -0.055 0.000 1.150 79 Y CB -2.204 36.231 38.460 -0.042 0.000 1.811 79 Y HN 0.157 8.216 8.280 -0.368 0.000 0.302 80 S N -0.035 115.658 115.700 -0.012 0.000 2.677 80 S HA 0.304 4.718 4.470 -0.093 0.000 0.290 80 S C -1.346 173.231 174.600 -0.039 0.000 1.124 80 S CA -1.144 57.011 58.200 -0.075 0.000 1.017 80 S CB 3.190 66.301 63.200 -0.148 0.000 1.215 80 S HN -0.115 8.164 8.310 -0.051 0.000 0.524 81 Q N 0.629 120.388 119.800 -0.068 0.000 2.421 81 Q HA -0.184 4.156 4.340 -0.001 0.000 0.255 81 Q C 0.595 176.598 176.000 0.005 0.000 1.013 81 Q CA 1.878 57.673 55.803 -0.014 0.000 0.895 81 Q CB 0.612 29.362 28.738 0.020 0.000 1.271 81 Q HN 0.505 8.692 8.270 -0.138 0.000 0.460 82 E N 2.656 122.868 120.200 0.020 0.000 4.129 82 E HA -0.425 3.999 4.350 0.022 -0.061 0.354 82 E C -1.659 174.954 176.600 0.022 0.000 0.673 82 E CA 1.997 58.409 56.400 0.020 0.000 1.347 82 E CB -0.773 28.938 29.700 0.017 0.000 1.722 82 E HN 0.695 9.069 8.360 0.023 0.000 0.410 83 E N -1.800 118.420 120.200 0.032 0.000 3.100 83 E HA 0.101 4.483 4.350 0.053 0.000 0.191 83 E C -0.735 175.916 176.600 0.085 0.000 1.097 83 E CA 0.448 56.884 56.400 0.061 0.000 1.339 83 E CB 1.896 31.634 29.700 0.062 0.000 1.330 83 E HN -0.590 7.678 8.360 0.028 0.108 0.511 84 A N -1.504 121.369 122.820 0.089 0.000 2.462 84 A HA 0.154 4.501 4.320 0.045 0.000 0.261 84 A C -0.796 176.802 177.584 0.024 0.000 1.323 84 A CA 0.706 52.779 52.037 0.059 0.000 0.913 84 A CB 0.540 19.585 19.000 0.076 0.000 1.028 84 A HN -0.091 8.108 8.150 0.081 0.000 0.511 85 E N -1.974 118.241 120.200 0.025 0.000 2.647 85 E HA 0.042 4.400 4.350 0.014 0.000 0.387 85 E C -2.592 174.021 176.600 0.021 0.000 0.996 85 E CA 0.200 56.611 56.400 0.019 0.000 0.735 85 E CB 1.579 31.290 29.700 0.017 0.000 1.559 85 E HN 0.015 8.273 8.360 0.033 0.122 0.385 86 R N 2.039 122.550 120.500 0.019 0.000 2.740 86 R HA 0.382 4.734 4.340 0.020 0.000 0.282 86 R C -0.815 175.494 176.300 0.016 0.000 0.969 86 R CA -1.598 54.513 56.100 0.019 0.000 0.918 86 R CB 1.084 31.396 30.300 0.020 0.000 1.175 86 R HN -0.221 8.059 8.270 0.016 0.000 0.464 87 A N 0.341 123.170 122.820 0.015 0.000 2.833 87 A HA 0.085 4.412 4.320 0.012 0.000 0.293 87 A C -0.753 176.839 177.584 0.012 0.000 1.338 87 A CA -0.133 51.911 52.037 0.013 0.000 0.959 87 A CB -0.200 18.807 19.000 0.012 0.000 1.094 87 A HN 0.385 8.544 8.150 0.016 0.000 0.569 88 A N 0.244 123.071 122.820 0.013 0.000 2.978 88 A HA 0.343 4.670 4.320 0.012 0.000 0.341 88 A C -1.011 176.581 177.584 0.012 0.000 1.105 88 A CA 0.059 52.103 52.037 0.012 0.000 0.819 88 A CB -0.505 18.503 19.000 0.013 0.000 1.080 88 A HN -0.170 7.890 8.150 0.013 0.099 0.476 89 G N 1.932 110.740 108.800 0.013 0.000 3.206 89 G HA2 -0.000 3.968 3.960 0.013 0.000 0.146 89 G HA3 -0.000 3.967 3.960 0.012 0.000 0.146 89 G C -1.252 173.658 174.900 0.016 0.000 1.214 89 G CA 0.516 45.624 45.100 0.013 0.000 1.297 89 G HN -0.326 7.972 8.290 0.013 0.000 0.659 90 M N 1.533 121.143 119.600 0.016 0.000 4.005 90 M HA -0.201 4.290 4.480 0.019 0.000 0.157 90 M C -0.923 175.394 176.300 0.027 0.000 1.526 90 M CA -0.317 54.995 55.300 0.020 0.000 1.084 90 M CB -0.356 32.254 32.600 0.017 0.000 1.343 90 M HN 0.120 8.419 8.290 0.014 0.000 0.240 91 G N 4.217 113.036 108.800 0.031 0.000 4.766 91 G HA2 0.207 4.196 3.960 0.049 0.000 0.331 91 G HA3 0.207 4.187 3.960 0.034 0.000 0.331 91 G C -1.141 173.794 174.900 0.059 0.000 1.473 91 G CA -0.168 44.957 45.100 0.043 0.000 1.076 91 G HN 0.269 8.575 8.290 0.026 0.000 0.544 92 S N 3.120 118.860 115.700 0.066 0.000 2.530 92 S HA 0.327 4.845 4.470 0.079 0.000 0.322 92 S C -1.550 173.117 174.600 0.111 0.000 1.085 92 S CA -0.393 57.851 58.200 0.073 0.000 1.096 92 S CB 0.845 64.067 63.200 0.036 0.000 0.988 92 S HN -0.313 8.032 8.310 0.058 0.000 0.466 93 Y N 6.919 127.220 120.300 0.000 0.000 2.567 93 Y HA 0.179 4.729 4.550 0.000 0.000 0.333 93 Y C 0.334 176.234 175.900 0.000 0.000 1.106 93 Y CA -0.553 57.547 58.100 0.000 0.000 1.157 93 Y CB 0.733 39.193 38.460 0.000 0.000 1.277 93 Y HN 0.035 8.440 8.280 0.208 0.000 0.490 94 V N 0.000 119.673 119.914 -0.401 0.000 2.409 94 V HA 0.000 4.055 4.120 -0.109 0.000 0.244 94 V CA 0.000 62.187 62.300 -0.188 0.000 1.235 94 V CB 0.000 31.651 31.823 -0.286 0.000 1.184 94 V HN 0.000 7.520 8.190 -1.117 0.000 0.556