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 1m31_8_B DATA FIRST_RESID 1 DATA SEQUENCE MACPLEKALD VMVSTFHKYS GKEGDKFKLN KSELKELLTR ELPSFLGKRT DATA SEQUENCE DEAAFQKLMS NLDSNRDNEV DFQEYCVFLS CIAMMCNEFF EGFPDKQPRK DATA SEQUENCE K 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 4.481 4.480 0.001 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 32.601 32.600 0.001 0.000 1.302 2 A N 3.281 126.102 122.820 0.002 0.000 2.477 2 A HA 0.104 4.425 4.320 0.002 0.000 0.246 2 A C -0.978 176.608 177.584 0.003 0.000 1.078 2 A CA 0.746 52.785 52.037 0.003 0.000 0.770 2 A CB 0.094 19.095 19.000 0.003 0.000 1.011 2 A HN 0.125 8.276 8.150 0.002 0.000 0.494 3 C N 1.596 120.898 119.300 0.004 0.000 3.498 3 C HA 0.224 4.687 4.460 0.005 0.000 0.218 3 C C -1.237 173.757 174.990 0.006 0.000 1.284 3 C CA -3.574 55.447 59.018 0.005 0.000 1.343 3 C CB -0.515 27.228 27.740 0.005 0.000 1.825 3 C HN -0.181 8.052 8.230 0.004 0.000 0.518 4 P HA -0.155 4.269 4.420 0.007 0.000 0.220 4 P C 0.881 178.188 177.300 0.011 0.000 1.148 4 P CA 1.442 64.546 63.100 0.007 0.000 0.803 4 P CB -0.407 31.296 31.700 0.005 0.000 0.782 5 L N -1.846 119.383 121.223 0.011 0.000 2.127 5 L HA -0.229 4.121 4.340 0.016 0.000 0.211 5 L C 1.658 178.541 176.870 0.022 0.000 1.089 5 L CA 2.838 57.687 54.840 0.016 0.000 0.757 5 L CB -0.431 41.637 42.059 0.014 0.000 0.899 5 L HN -0.110 8.092 8.230 0.009 0.033 0.434 6 E N -1.234 118.977 120.200 0.018 0.000 2.085 6 E HA -0.429 3.934 4.350 0.021 0.000 0.194 6 E C 2.137 178.752 176.600 0.024 0.000 0.994 6 E CA 3.540 59.952 56.400 0.019 0.000 0.801 6 E CB -0.386 29.321 29.700 0.011 0.000 0.743 6 E HN -0.218 8.028 8.360 0.013 0.122 0.453 7 K N -0.970 119.443 120.400 0.022 0.000 2.031 7 K HA -0.300 4.036 4.320 0.025 0.000 0.205 7 K C 2.322 178.944 176.600 0.037 0.000 1.049 7 K CA 3.086 59.388 56.287 0.025 0.000 0.939 7 K CB -0.226 32.285 32.500 0.018 0.000 0.717 7 K HN -0.702 7.470 8.250 0.017 0.088 0.438 8 A N 0.072 122.912 122.820 0.034 0.000 1.933 8 A HA -0.196 4.150 4.320 0.043 0.000 0.218 8 A C 2.084 179.708 177.584 0.066 0.000 1.175 8 A CA 2.986 55.048 52.037 0.042 0.000 0.628 8 A CB -0.757 18.259 19.000 0.028 0.000 0.814 8 A HN -0.099 8.066 8.150 0.025 0.000 0.444 9 L N -1.825 119.436 121.223 0.063 0.000 2.046 9 L HA -0.337 4.068 4.340 0.108 0.000 0.208 9 L C 1.503 178.436 176.870 0.105 0.000 1.077 9 L CA 3.083 57.975 54.840 0.087 0.000 0.747 9 L CB -0.446 41.651 42.059 0.063 0.000 0.896 9 L HN 0.720 8.772 8.230 0.047 0.206 0.432 10 D N -0.834 119.612 120.400 0.077 0.000 2.178 10 D HA -0.204 4.485 4.640 0.081 0.000 0.202 10 D C 2.474 178.838 176.300 0.107 0.000 0.974 10 D CA 3.051 57.098 54.000 0.078 0.000 0.841 10 D CB -0.287 40.541 40.800 0.046 0.000 0.953 10 D HN -0.047 8.141 8.370 0.058 0.217 0.478 11 V N 1.205 121.178 119.914 0.099 0.000 2.343 11 V HA -0.500 3.680 4.120 0.101 0.000 0.247 11 V C 1.967 178.162 176.094 0.169 0.000 1.051 11 V CA 4.444 66.811 62.300 0.111 0.000 1.036 11 V CB -0.533 31.339 31.823 0.082 0.000 0.654 11 V HN 0.581 8.580 8.190 0.081 0.239 0.451 12 M N -0.009 119.708 119.600 0.195 0.000 2.117 12 M HA -0.440 4.215 4.480 0.291 0.000 0.262 12 M C 2.045 178.557 176.300 0.354 0.000 1.065 12 M CA 4.101 59.570 55.300 0.281 0.000 1.114 12 M CB -0.019 32.753 32.600 0.288 0.000 1.361 12 M HN -0.245 8.139 8.290 0.164 0.005 0.408 13 V N -1.010 119.099 119.914 0.326 0.000 2.407 13 V HA -0.408 3.995 4.120 0.471 0.000 0.245 13 V C 1.994 178.277 176.094 0.316 0.000 1.041 13 V CA 3.842 66.346 62.300 0.339 0.000 1.040 13 V CB -0.763 31.169 31.823 0.182 0.000 0.671 13 V HN -0.547 7.716 8.190 0.259 0.083 0.455 14 S N 1.202 117.034 115.700 0.220 0.000 2.356 14 S HA -0.379 4.199 4.470 0.180 0.000 0.223 14 S C 1.850 176.588 174.600 0.229 0.000 1.032 14 S CA 4.165 62.478 58.200 0.188 0.000 1.005 14 S CB -0.234 63.033 63.200 0.111 0.000 0.867 14 S HN 1.000 9.284 8.310 0.182 0.136 0.449 15 T N 2.728 117.414 114.554 0.221 0.000 2.788 15 T HA -0.289 4.133 4.350 0.121 0.000 0.268 15 T C 1.318 176.191 174.700 0.288 0.000 1.044 15 T CA 3.687 65.910 62.100 0.206 0.000 1.139 15 T CB -0.147 68.852 68.868 0.217 0.000 0.867 15 T HN -0.024 8.232 8.240 0.215 0.112 0.454 16 F N 2.255 122.312 119.950 0.178 0.000 2.134 16 F HA -0.387 4.208 4.527 0.114 0.000 0.299 16 F C 1.274 177.177 175.800 0.171 0.000 1.097 16 F CA 3.633 61.723 58.000 0.149 0.000 1.264 16 F CB 0.107 39.193 39.000 0.143 0.000 1.001 16 F HN -0.695 7.788 8.300 0.444 0.084 0.479 17 H N 0.716 119.986 119.070 0.334 0.000 2.423 17 H HA -0.299 4.383 4.556 0.210 0.000 0.297 17 H C 1.730 177.061 175.328 0.004 0.000 1.075 17 H CA 3.588 59.738 56.048 0.169 0.000 1.342 17 H CB 0.207 30.047 29.762 0.130 0.000 1.395 17 H HN 0.078 8.575 8.280 0.530 0.101 0.530 18 K N -1.243 119.120 120.400 -0.062 0.000 2.063 18 K HA -0.294 3.900 4.320 -0.211 0.000 0.208 18 K C 1.368 177.701 176.600 -0.445 0.000 1.048 18 K CA 3.024 59.147 56.287 -0.272 0.000 0.928 18 K CB -0.053 32.253 32.500 -0.324 0.000 0.713 18 K HN -0.500 7.679 8.250 0.094 0.127 0.442 19 Y N -4.605 115.522 120.300 -0.287 0.000 2.337 19 Y HA -0.118 4.276 4.550 -0.260 0.000 0.293 19 Y C 0.474 176.142 175.900 -0.388 0.000 1.123 19 Y CA 1.539 59.434 58.100 -0.342 0.000 1.201 19 Y CB 0.360 38.550 38.460 -0.450 0.000 1.011 19 Y HN -0.929 7.169 8.280 -0.158 0.087 0.545 20 S N -2.769 112.749 115.700 -0.303 0.000 3.179 20 S HA -0.451 3.880 4.470 -0.233 0.000 0.318 20 S C -0.133 174.320 174.600 -0.245 0.000 1.261 20 S CA 1.063 59.078 58.200 -0.308 0.000 1.003 20 S CB -0.383 62.584 63.200 -0.388 0.000 1.094 20 S HN -0.096 7.848 8.310 -0.283 0.196 0.661 21 G N -1.385 107.245 108.800 -0.284 0.000 2.462 21 G HA2 -0.445 3.368 3.960 -0.245 0.000 0.283 21 G HA3 -0.445 3.657 3.960 -0.151 -0.232 0.283 21 G C 0.478 175.307 174.900 -0.119 0.000 1.043 21 G CA 0.159 45.138 45.100 -0.202 0.000 1.300 21 G HN 0.194 8.180 8.290 -0.335 0.102 0.518 22 K N -0.013 120.330 120.400 -0.095 0.000 2.063 22 K HA -0.338 3.936 4.320 -0.077 0.000 0.208 22 K C -0.325 176.246 176.600 -0.048 0.000 1.048 22 K CA 2.131 58.378 56.287 -0.067 0.000 0.928 22 K CB 0.121 32.595 32.500 -0.044 0.000 0.713 22 K HN -0.173 8.027 8.250 -0.084 0.000 0.442 23 E N -2.962 117.210 120.200 -0.046 0.000 2.166 23 E HA 0.096 4.434 4.350 -0.021 0.000 0.275 23 E C -0.430 176.160 176.600 -0.016 0.000 0.941 23 E CA -1.272 55.111 56.400 -0.028 0.000 0.784 23 E CB 1.391 31.073 29.700 -0.029 0.000 1.115 23 E HN -0.607 7.709 8.360 -0.060 0.008 0.399 24 G N 3.297 112.099 108.800 0.003 0.000 2.632 24 G HA2 -0.473 3.506 3.960 0.032 0.000 0.224 24 G HA3 -0.473 3.505 3.960 0.030 0.000 0.224 24 G C -1.246 173.683 174.900 0.048 0.000 1.341 24 G CA -0.608 44.509 45.100 0.028 0.000 0.880 24 G HN 0.188 8.479 8.290 0.002 0.000 0.566 25 D N 0.552 121.007 120.400 0.092 0.000 2.455 25 D HA -0.050 4.681 4.640 0.152 0.000 0.241 25 D C 1.249 177.624 176.300 0.124 0.000 1.138 25 D CA -0.044 54.050 54.000 0.157 0.000 0.877 25 D CB 0.706 41.647 40.800 0.235 0.000 1.187 25 D HN -0.218 8.357 8.370 0.093 -0.150 0.451 26 K N 1.150 121.583 120.400 0.055 0.000 2.362 26 K HA -0.163 4.394 4.320 -0.102 -0.298 0.200 26 K C 0.581 177.097 176.600 -0.141 0.000 1.046 26 K CA 1.785 57.988 56.287 -0.141 0.000 0.952 26 K CB 0.138 32.449 32.500 -0.316 0.000 0.753 26 K HN 0.492 8.803 8.250 0.102 0.000 0.466 27 F N -5.395 114.673 119.950 0.196 0.000 2.765 27 F HA -0.117 4.624 4.527 0.356 0.000 0.302 27 F C -0.577 175.454 175.800 0.384 0.000 1.111 27 F CA 0.327 58.492 58.000 0.275 0.000 1.359 27 F CB -0.200 38.887 39.000 0.145 0.000 1.097 27 F HN -0.534 7.951 8.300 0.397 0.053 0.577 28 K N -3.634 117.039 120.400 0.456 0.000 2.495 28 K HA 0.391 5.045 4.320 0.558 0.000 0.268 28 K C -2.103 174.610 176.600 0.188 0.000 1.008 28 K CA -1.710 54.813 56.287 0.394 0.000 0.882 28 K CB 4.583 37.241 32.500 0.264 0.000 1.443 28 K HN -0.615 7.631 8.250 0.320 0.196 0.447 29 L N -2.947 118.345 121.223 0.115 0.000 2.286 29 L HA 0.456 4.731 4.340 -0.110 0.000 0.265 29 L C -1.146 175.716 176.870 -0.014 0.000 1.012 29 L CA -1.849 52.954 54.840 -0.061 0.000 0.818 29 L CB 2.768 44.699 42.059 -0.212 0.000 1.337 29 L HN 0.142 8.489 8.230 0.195 0.000 0.438 30 N N -0.895 117.771 118.700 -0.056 0.000 2.456 30 N HA 0.282 5.024 4.740 0.002 0.000 0.288 30 N C 1.357 176.833 175.510 -0.056 0.000 1.059 30 N CA -0.143 52.888 53.050 -0.031 0.000 0.946 30 N CB 1.875 40.340 38.487 -0.035 0.000 1.150 30 N HN 0.231 8.551 8.380 -0.101 0.000 0.479 31 K N 6.197 126.575 120.400 -0.036 0.000 2.242 31 K HA -0.435 3.819 4.320 -0.110 0.000 0.206 31 K C 1.356 177.881 176.600 -0.125 0.000 1.045 31 K CA 3.702 59.936 56.287 -0.088 0.000 0.930 31 K CB -0.702 31.758 32.500 -0.068 0.000 0.726 31 K HN -0.079 8.169 8.250 -0.004 0.000 0.462 32 S N 1.619 117.263 115.700 -0.092 0.000 2.382 32 S HA -0.274 4.142 4.470 -0.091 0.000 0.228 32 S C 1.741 176.272 174.600 -0.114 0.000 1.027 32 S CA 3.382 61.528 58.200 -0.090 0.000 0.991 32 S CB -1.134 62.029 63.200 -0.062 0.000 0.823 32 S HN 0.024 8.242 8.310 -0.069 0.051 0.469 33 E N 0.725 120.840 120.200 -0.141 0.000 2.267 33 E HA -0.270 3.967 4.350 -0.189 0.000 0.197 33 E C 2.217 178.692 176.600 -0.208 0.000 0.998 33 E CA 2.089 58.362 56.400 -0.212 0.000 0.830 33 E CB -0.686 28.826 29.700 -0.313 0.000 0.751 33 E HN 0.728 8.875 8.360 -0.127 0.136 0.491 34 L N -0.245 120.866 121.223 -0.187 0.000 2.046 34 L HA -0.287 3.969 4.340 -0.141 0.000 0.208 34 L C 1.493 178.275 176.870 -0.147 0.000 1.077 34 L CA 3.447 58.167 54.840 -0.200 0.000 0.747 34 L CB 0.088 41.921 42.059 -0.376 0.000 0.896 34 L HN 0.104 8.031 8.230 -0.178 0.196 0.432 35 K N -1.332 118.990 120.400 -0.129 0.000 2.007 35 K HA -0.355 3.936 4.320 -0.049 0.000 0.206 35 K C 1.947 178.532 176.600 -0.026 0.000 1.047 35 K CA 3.408 59.657 56.287 -0.064 0.000 0.937 35 K CB -0.266 32.201 32.500 -0.055 0.000 0.718 35 K HN -0.207 7.843 8.250 -0.141 0.115 0.438 36 E N 0.387 120.560 120.200 -0.045 0.000 2.072 36 E HA -0.217 4.141 4.350 0.014 0.000 0.191 36 E C 2.575 179.170 176.600 -0.009 0.000 0.985 36 E CA 2.371 58.763 56.400 -0.014 0.000 0.801 36 E CB -0.292 29.398 29.700 -0.016 0.000 0.750 36 E HN -0.226 8.091 8.360 -0.070 0.000 0.452 37 L N -0.757 120.403 121.223 -0.106 0.000 2.093 37 L HA -0.185 4.133 4.340 -0.037 0.000 0.208 37 L C 1.781 178.665 176.870 0.023 0.000 1.085 37 L CA 2.726 57.487 54.840 -0.131 0.000 0.755 37 L CB 0.023 41.841 42.059 -0.401 0.000 0.904 37 L HN 0.665 8.647 8.230 -0.160 0.151 0.435 38 L N -2.894 118.346 121.223 0.028 0.000 2.072 38 L HA -0.295 4.110 4.340 0.108 0.000 0.205 38 L C 2.267 179.198 176.870 0.102 0.000 1.079 38 L CA 3.085 57.977 54.840 0.087 0.000 0.752 38 L CB -0.269 41.845 42.059 0.091 0.000 0.906 38 L HN -0.342 7.769 8.230 -0.015 0.110 0.436 39 T N -4.175 110.431 114.554 0.087 0.000 2.951 39 T HA -0.187 4.217 4.350 0.091 0.000 0.268 39 T C 1.501 176.245 174.700 0.074 0.000 1.073 39 T CA 2.572 64.722 62.100 0.083 0.000 1.134 39 T CB -0.164 68.746 68.868 0.070 0.000 0.884 39 T HN 0.083 8.364 8.240 0.067 0.000 0.479 40 R N -0.538 120.012 120.500 0.083 0.000 2.161 40 R HA 0.026 4.406 4.340 0.067 0.000 0.213 40 R C 1.408 177.763 176.300 0.092 0.000 1.055 40 R CA 1.342 57.495 56.100 0.089 0.000 0.996 40 R CB 0.276 30.654 30.300 0.130 0.000 0.901 40 R HN -0.395 7.806 8.270 0.083 0.119 0.456 41 E N -3.584 116.680 120.200 0.106 0.000 2.465 41 E HA 0.066 4.462 4.350 0.076 0.000 0.209 41 E C -0.304 176.342 176.600 0.076 0.000 0.951 41 E CA 0.693 57.150 56.400 0.095 0.000 0.997 41 E CB 1.946 31.726 29.700 0.132 0.000 1.025 41 E HN -0.431 7.895 8.360 0.110 0.099 0.500 42 L N -0.237 121.045 121.223 0.098 0.000 2.470 42 L HA 0.402 4.808 4.340 0.110 0.000 0.256 42 L C -1.822 175.127 176.870 0.130 0.000 1.357 42 L CA -2.259 52.658 54.840 0.129 0.000 0.902 42 L CB 0.864 43.027 42.059 0.174 0.000 1.121 42 L HN 0.095 8.265 8.230 0.103 0.121 0.507 43 P HA 0.073 4.526 4.420 0.056 0.000 0.195 43 P C 0.905 178.234 177.300 0.048 0.000 1.086 43 P CA 1.354 64.493 63.100 0.066 0.000 0.798 43 P CB 0.668 32.398 31.700 0.051 0.000 0.679 44 S N -2.168 113.562 115.700 0.051 0.000 2.355 44 S HA -0.198 4.248 4.470 -0.039 0.000 0.222 44 S C 1.996 176.621 174.600 0.042 0.000 1.031 44 S CA 2.331 60.541 58.200 0.017 0.000 0.993 44 S CB -0.078 63.138 63.200 0.027 0.000 0.859 44 S HN -0.206 8.140 8.310 0.059 0.000 0.453 45 F N -1.407 118.531 119.950 -0.020 0.000 2.380 45 F HA -0.292 4.232 4.527 -0.006 0.000 0.299 45 F C -1.236 174.557 175.800 -0.011 0.000 1.064 45 F CA 2.213 60.208 58.000 -0.009 0.000 1.432 45 F CB 0.048 39.048 39.000 0.000 0.000 1.089 45 F HN -0.182 8.273 8.300 0.258 0.000 0.562 46 L N -5.740 115.520 121.223 0.061 0.000 2.746 46 L HA 0.231 4.546 4.340 -0.042 0.000 0.230 46 L C 0.272 177.024 176.870 -0.196 0.000 1.034 46 L CA 0.573 55.419 54.840 0.011 0.000 0.922 46 L CB 2.361 44.533 42.059 0.189 0.000 1.496 46 L HN -0.755 7.297 8.230 0.084 0.228 0.498 47 G N -0.829 107.842 108.800 -0.213 0.000 3.327 47 G HA2 -0.020 3.441 3.960 -0.832 0.000 0.240 47 G HA3 -0.020 3.773 3.960 -0.306 -0.016 0.240 47 G C -0.049 174.683 174.900 -0.280 0.000 1.222 47 G CA -0.100 44.750 45.100 -0.417 0.000 0.871 47 G HN 0.283 8.407 8.290 -0.075 0.122 0.525 48 K N -0.850 119.418 120.400 -0.221 0.000 2.675 48 K HA -0.230 3.992 4.320 -0.118 0.027 0.194 48 K C -0.187 176.315 176.600 -0.163 0.000 1.029 48 K CA -0.373 55.818 56.287 -0.161 0.000 0.980 48 K CB -0.448 31.950 32.500 -0.170 0.000 0.803 48 K HN -0.348 7.670 8.250 -0.219 0.101 0.493 49 R N -5.674 114.697 120.500 -0.216 0.000 3.953 49 R HA -0.329 4.112 4.340 -0.200 -0.221 0.340 49 R C -1.053 175.172 176.300 -0.125 0.000 1.195 49 R CA 1.131 57.130 56.100 -0.168 0.000 0.929 49 R CB -2.409 27.822 30.300 -0.114 0.000 1.402 49 R HN -0.196 7.730 8.270 -0.303 0.162 0.540 50 T N -0.963 113.511 114.554 -0.133 0.000 2.867 50 T HA 0.080 4.387 4.350 -0.072 0.000 0.282 50 T C -0.647 174.031 174.700 -0.036 0.000 1.000 50 T CA -0.779 61.271 62.100 -0.083 0.000 1.042 50 T CB 0.953 69.767 68.868 -0.091 0.000 0.973 50 T HN -0.397 7.686 8.240 -0.175 0.052 0.465 51 D N 5.762 126.163 120.400 0.000 0.000 2.812 51 D HA -0.249 4.420 4.640 0.049 0.000 0.237 51 D C 0.627 176.978 176.300 0.084 0.000 1.162 51 D CA 1.200 55.230 54.000 0.049 0.000 0.740 51 D CB -0.726 40.116 40.800 0.069 0.000 1.000 51 D HN 0.415 8.779 8.370 -0.011 0.000 0.416 52 E N -1.251 118.989 120.200 0.067 0.000 2.118 52 E HA -0.465 3.980 4.350 0.160 0.000 0.195 52 E C 1.472 178.166 176.600 0.157 0.000 0.992 52 E CA 3.307 59.780 56.400 0.121 0.000 0.804 52 E CB -0.085 29.659 29.700 0.072 0.000 0.741 52 E HN 0.414 8.795 8.360 0.035 0.000 0.458 53 A N -0.439 122.441 122.820 0.101 0.000 1.865 53 A HA -0.259 4.105 4.320 0.073 0.000 0.217 53 A C 1.848 179.487 177.584 0.091 0.000 1.191 53 A CA 3.108 55.194 52.037 0.082 0.000 0.623 53 A CB -0.757 18.279 19.000 0.060 0.000 0.826 53 A HN 0.166 8.356 8.150 0.078 0.007 0.444 54 A N -1.463 121.420 122.820 0.106 0.000 1.883 54 A HA -0.301 4.064 4.320 0.076 0.000 0.217 54 A C 1.770 179.429 177.584 0.125 0.000 1.186 54 A CA 2.863 54.962 52.037 0.104 0.000 0.624 54 A CB -0.794 18.272 19.000 0.111 0.000 0.822 54 A HN -0.012 8.200 8.150 0.103 0.000 0.444 55 F N 0.302 120.263 119.950 0.017 0.000 2.126 55 F HA -0.410 4.125 4.527 0.013 0.000 0.299 55 F C 1.688 177.493 175.800 0.008 0.000 1.096 55 F CA 3.427 61.433 58.000 0.010 0.000 1.255 55 F CB 0.176 39.177 39.000 0.002 0.000 0.997 55 F HN 0.117 8.591 8.300 0.290 0.000 0.479 56 Q N -0.613 119.213 119.800 0.043 0.000 2.170 56 Q HA -0.399 3.855 4.340 -0.144 0.000 0.203 56 Q C 2.448 178.388 176.000 -0.101 0.000 0.976 56 Q CA 3.534 59.303 55.803 -0.057 0.000 0.858 56 Q CB -0.193 28.571 28.738 0.044 0.000 0.907 56 Q HN 0.755 8.932 8.270 0.191 0.208 0.433 57 K N -0.096 120.274 120.400 -0.050 0.000 2.103 57 K HA -0.302 4.005 4.320 -0.021 0.000 0.204 57 K C 2.619 179.183 176.600 -0.059 0.000 1.052 57 K CA 3.196 59.466 56.287 -0.028 0.000 0.945 57 K CB -0.206 32.304 32.500 0.016 0.000 0.722 57 K HN -0.135 7.957 8.250 -0.007 0.154 0.443 58 L N 0.286 121.436 121.223 -0.120 0.000 2.046 58 L HA -0.289 4.052 4.340 0.002 0.000 0.208 58 L C 1.552 178.248 176.870 -0.291 0.000 1.077 58 L CA 3.012 57.759 54.840 -0.155 0.000 0.747 58 L CB -0.126 41.810 42.059 -0.206 0.000 0.896 58 L HN -0.087 7.981 8.230 -0.127 0.086 0.432 59 M N -0.706 118.637 119.600 -0.428 0.000 2.254 59 M HA -0.493 3.757 4.480 -0.383 0.000 0.265 59 M C 1.528 177.712 176.300 -0.195 0.000 1.066 59 M CA 3.921 58.996 55.300 -0.375 0.000 1.123 59 M CB -0.116 32.225 32.600 -0.432 0.000 1.388 59 M HN 0.513 8.312 8.290 -0.510 0.185 0.425 60 S N -2.144 113.476 115.700 -0.134 0.000 2.440 60 S HA -0.369 4.067 4.470 -0.057 0.000 0.238 60 S C 0.744 175.323 174.600 -0.036 0.000 1.010 60 S CA 2.496 60.659 58.200 -0.062 0.000 0.972 60 S CB -0.174 63.008 63.200 -0.030 0.000 0.774 60 S HN 0.601 8.578 8.310 -0.150 0.243 0.501 61 N N -0.490 118.190 118.700 -0.033 0.000 2.250 61 N HA -0.142 4.643 4.740 0.074 0.000 0.181 61 N C 2.460 177.944 175.510 -0.043 0.000 1.017 61 N CA 2.172 55.246 53.050 0.040 0.000 0.866 61 N CB 0.009 38.629 38.487 0.222 0.000 0.985 61 N HN -0.685 7.484 8.380 -0.071 0.168 0.429 62 L N 0.833 121.965 121.223 -0.151 0.000 2.261 62 L HA -0.233 4.005 4.340 -0.171 0.000 0.216 62 L C 0.051 176.872 176.870 -0.082 0.000 1.114 62 L CA 2.721 57.467 54.840 -0.157 0.000 0.777 62 L CB -0.300 41.639 42.059 -0.201 0.000 0.910 62 L HN -0.633 7.377 8.230 -0.191 0.106 0.440 63 D N -2.271 118.092 120.400 -0.062 0.000 2.340 63 D HA 0.037 4.657 4.640 -0.033 0.000 0.217 63 D C -0.124 176.170 176.300 -0.011 0.000 1.081 63 D CA -0.179 53.801 54.000 -0.034 0.000 0.842 63 D CB -0.216 40.564 40.800 -0.033 0.000 0.934 63 D HN -0.436 7.792 8.370 -0.072 0.098 0.511 64 S N 0.165 115.867 115.700 0.003 0.000 2.544 64 S HA -0.170 4.316 4.470 0.026 0.000 0.290 64 S C 0.240 174.853 174.600 0.021 0.000 1.276 64 S CA 0.648 58.864 58.200 0.028 0.000 1.075 64 S CB 0.910 64.149 63.200 0.065 0.000 0.849 64 S HN 0.121 8.242 8.310 -0.007 0.185 0.494 65 N N 7.154 125.865 118.700 0.019 0.000 2.197 65 N HA -0.167 4.580 4.740 0.012 0.000 0.184 65 N C 1.221 176.744 175.510 0.021 0.000 1.030 65 N CA 2.319 55.379 53.050 0.015 0.000 0.851 65 N CB 0.003 38.497 38.487 0.012 0.000 1.003 65 N HN 0.445 8.836 8.380 0.019 0.000 0.430 66 R N -2.303 118.212 120.500 0.024 0.000 2.090 66 R HA -0.165 4.188 4.340 0.022 0.000 0.228 66 R C -0.171 176.150 176.300 0.036 0.000 1.110 66 R CA 1.197 57.312 56.100 0.026 0.000 0.973 66 R CB -0.119 30.195 30.300 0.023 0.000 0.869 66 R HN -0.135 8.149 8.270 0.024 0.000 0.440 67 D N -0.366 120.063 120.400 0.048 0.000 2.339 67 D HA 0.085 4.763 4.640 0.063 0.000 0.241 67 D C -1.047 175.291 176.300 0.063 0.000 1.183 67 D CA -0.385 53.656 54.000 0.069 0.000 0.859 67 D CB 0.720 41.585 40.800 0.108 0.000 1.067 67 D HN -0.497 7.902 8.370 0.048 0.000 0.484 68 N N 4.413 123.145 118.700 0.054 0.000 2.294 68 N HA 0.072 4.830 4.740 0.030 0.000 0.186 68 N C -0.390 175.148 175.510 0.047 0.000 1.107 68 N CA 0.614 53.688 53.050 0.040 0.000 0.884 68 N CB 2.364 40.869 38.487 0.030 0.000 1.030 68 N HN 0.124 8.537 8.380 0.055 0.000 0.482 69 E N -1.179 119.063 120.200 0.070 0.000 2.336 69 E HA 0.468 4.942 4.350 0.062 -0.086 0.267 69 E C -1.638 175.040 176.600 0.129 0.000 0.906 69 E CA -1.780 54.670 56.400 0.083 0.000 0.781 69 E CB 4.005 33.755 29.700 0.084 0.000 1.261 69 E HN -0.841 7.661 8.360 0.076 -0.097 0.436 70 V N 3.138 123.139 119.914 0.145 0.000 2.313 70 V HA 0.276 4.782 4.120 0.268 -0.225 0.278 70 V C -0.874 175.359 176.094 0.231 0.000 1.017 70 V CA -0.962 61.470 62.300 0.221 0.000 0.823 70 V CB 0.336 32.289 31.823 0.217 0.000 1.010 70 V HN 1.141 9.279 8.190 0.113 0.120 0.443 71 D N 7.323 127.848 120.400 0.208 0.000 2.358 71 D HA 0.045 4.827 4.640 0.237 0.000 0.244 71 D C 0.769 177.218 176.300 0.249 0.000 1.163 71 D CA 0.444 54.573 54.000 0.215 0.000 0.945 71 D CB 1.444 42.337 40.800 0.155 0.000 1.152 71 D HN -0.708 7.945 8.370 0.183 -0.173 0.451 72 F N 2.518 122.527 119.950 0.097 0.000 2.192 72 F HA -0.490 4.082 4.527 0.076 0.000 0.301 72 F C 1.421 177.284 175.800 0.106 0.000 1.079 72 F CA 4.901 62.924 58.000 0.038 0.000 1.303 72 F CB 0.749 39.672 39.000 -0.128 0.000 1.024 72 F HN 0.687 9.188 8.300 0.334 0.000 0.494 73 Q N -1.382 118.569 119.800 0.252 0.000 2.079 73 Q HA -0.386 4.052 4.340 0.164 0.000 0.200 73 Q C 1.940 177.953 176.000 0.022 0.000 0.974 73 Q CA 3.838 59.721 55.803 0.133 0.000 0.840 73 Q CB -0.573 28.223 28.738 0.097 0.000 0.898 73 Q HN 0.540 8.949 8.270 0.262 0.018 0.430 74 E N 0.125 120.353 120.200 0.047 0.000 2.106 74 E HA -0.360 3.850 4.350 -0.232 0.000 0.192 74 E C 2.140 178.779 176.600 0.065 0.000 0.984 74 E CA 3.150 59.523 56.400 -0.045 0.000 0.806 74 E CB -0.310 29.445 29.700 0.091 0.000 0.750 74 E HN -0.642 7.684 8.360 0.107 0.099 0.458 75 Y N 1.215 121.553 120.300 0.064 0.000 2.181 75 Y HA -0.373 4.378 4.550 0.334 0.000 0.288 75 Y C 1.684 177.580 175.900 -0.007 0.000 1.146 75 Y CA 3.639 61.796 58.100 0.095 0.000 1.164 75 Y CB -0.067 38.350 38.460 -0.071 0.000 0.982 75 Y HN 0.061 8.494 8.280 0.255 0.000 0.515 76 C N -1.313 117.864 119.300 -0.205 0.000 2.457 76 C HA -0.383 3.864 4.460 -0.356 0.000 0.278 76 C C 1.798 176.666 174.990 -0.203 0.000 1.309 76 C CA 5.291 64.163 59.018 -0.244 0.000 1.735 76 C CB -0.883 26.795 27.740 -0.104 0.000 1.992 76 C HN -0.422 7.660 8.230 -0.098 0.090 0.493 77 V N 2.143 121.925 119.914 -0.221 0.000 2.332 77 V HA -0.375 3.627 4.120 -0.198 0.000 0.248 77 V C 2.157 178.061 176.094 -0.315 0.000 1.055 77 V CA 4.261 66.385 62.300 -0.293 0.000 1.038 77 V CB -0.458 31.110 31.823 -0.425 0.000 0.651 77 V HN 0.239 8.230 8.190 -0.195 0.081 0.450 78 F N -1.105 118.762 119.950 -0.137 0.000 2.186 78 F HA -0.334 4.137 4.527 -0.093 0.000 0.299 78 F C 2.265 177.952 175.800 -0.189 0.000 1.090 78 F CA 4.408 62.323 58.000 -0.142 0.000 1.307 78 F CB -0.774 38.147 39.000 -0.133 0.000 1.019 78 F HN 0.127 8.155 8.300 -0.317 0.082 0.489 79 L N -1.385 119.749 121.223 -0.148 0.000 2.093 79 L HA -0.501 3.766 4.340 -0.121 0.000 0.208 79 L C 1.998 178.816 176.870 -0.086 0.000 1.085 79 L CA 3.109 57.843 54.840 -0.177 0.000 0.755 79 L CB -0.545 41.319 42.059 -0.325 0.000 0.904 79 L HN 0.173 8.058 8.230 -0.263 0.187 0.435 80 S N 0.135 115.778 115.700 -0.095 0.000 2.368 80 S HA -0.287 4.155 4.470 -0.047 0.000 0.224 80 S C 1.758 176.337 174.600 -0.035 0.000 1.029 80 S CA 3.476 61.640 58.200 -0.060 0.000 0.988 80 S CB -0.291 62.867 63.200 -0.070 0.000 0.838 80 S HN 0.864 8.968 8.310 -0.133 0.127 0.462 81 C N 2.204 121.483 119.300 -0.035 0.000 2.425 81 C HA -0.301 4.155 4.460 -0.007 0.000 0.277 81 C C 1.452 176.463 174.990 0.035 0.000 1.280 81 C CA 3.848 62.867 59.018 0.002 0.000 1.744 81 C CB -0.726 27.029 27.740 0.025 0.000 1.989 81 C HN 0.470 8.466 8.230 -0.062 0.196 0.491 82 I N -0.579 120.017 120.570 0.043 0.000 2.252 82 I HA -0.521 3.696 4.170 0.079 0.000 0.245 82 I C 1.359 177.503 176.117 0.045 0.000 1.102 82 I CA 4.030 65.367 61.300 0.063 0.000 1.385 82 I CB -0.226 37.821 38.000 0.078 0.000 1.064 82 I HN -0.079 8.034 8.210 0.030 0.114 0.414 83 A N 0.493 123.325 122.820 0.021 0.000 1.877 83 A HA -0.380 3.952 4.320 0.020 0.000 0.216 83 A C 1.560 179.140 177.584 -0.007 0.000 1.186 83 A CA 3.053 55.094 52.037 0.007 0.000 0.620 83 A CB -0.305 18.689 19.000 -0.010 0.000 0.822 83 A HN -0.058 8.011 8.150 0.007 0.085 0.443 84 M N -3.319 116.278 119.600 -0.005 0.000 2.229 84 M HA -0.382 4.083 4.480 -0.025 0.000 0.264 84 M C 2.667 178.969 176.300 0.003 0.000 1.063 84 M CA 3.433 58.728 55.300 -0.007 0.000 1.114 84 M CB 0.116 32.720 32.600 0.006 0.000 1.387 84 M HN -0.009 8.279 8.290 -0.002 0.000 0.420 85 M N -0.634 118.980 119.600 0.025 0.000 2.213 85 M HA -0.209 4.306 4.480 0.058 0.000 0.263 85 M C -0.341 175.971 176.300 0.021 0.000 1.062 85 M CA 2.988 58.314 55.300 0.043 0.000 1.105 85 M CB 1.354 33.993 32.600 0.064 0.000 1.385 85 M HN -0.413 7.798 8.290 0.028 0.095 0.417 86 C N -7.055 112.243 119.300 -0.002 0.000 2.993 86 C HA 0.177 4.601 4.460 -0.060 0.000 0.298 86 C C -0.966 173.999 174.990 -0.043 0.000 0.906 86 C CA -1.473 57.527 59.018 -0.030 0.000 1.090 86 C CB -0.083 27.651 27.740 -0.009 0.000 1.656 86 C HN -0.364 7.733 8.230 0.004 0.136 0.648 87 N N 2.876 121.537 118.700 -0.066 0.000 2.062 87 N HA -0.210 4.483 4.740 -0.034 0.028 0.191 87 N C -0.090 175.359 175.510 -0.101 0.000 1.042 87 N CA 2.038 55.051 53.050 -0.063 0.000 0.845 87 N CB 0.588 39.035 38.487 -0.066 0.000 1.024 87 N HN 0.085 8.413 8.380 -0.085 0.000 0.424 88 E N -0.596 119.538 120.200 -0.109 0.000 2.046 88 E HA 0.109 4.331 4.350 -0.213 0.000 0.279 88 E C -0.476 176.108 176.600 -0.027 0.000 0.989 88 E CA -1.233 55.112 56.400 -0.091 0.000 0.798 88 E CB -0.111 29.601 29.700 0.020 0.000 1.086 88 E HN -0.237 8.053 8.360 -0.117 0.000 0.399 89 F N 1.336 121.218 119.950 -0.113 0.000 1.692 89 F HA -0.466 4.052 4.527 -0.014 0.000 0.191 89 F C -0.140 175.574 175.800 -0.143 0.000 0.146 89 F CA 2.294 60.214 58.000 -0.132 0.000 0.579 89 F CB -1.268 37.547 39.000 -0.308 0.000 2.449 89 F HN 0.257 8.081 8.300 -0.795 0.000 0.549 90 F N -2.884 117.170 119.950 0.174 0.000 2.727 90 F HA 0.122 4.651 4.527 0.002 0.000 0.302 90 F C -0.319 175.498 175.800 0.027 0.000 1.097 90 F CA -0.117 57.912 58.000 0.047 0.000 1.330 90 F CB -0.504 38.517 39.000 0.034 0.000 1.084 90 F HN -0.155 7.945 8.300 -0.335 0.000 0.578 91 E N 0.277 120.133 120.200 -0.572 0.000 2.110 91 E HA -0.250 3.919 4.350 -0.302 0.000 0.193 91 E C 1.320 177.687 176.600 -0.389 0.000 0.988 91 E CA 1.405 57.558 56.400 -0.411 0.000 0.804 91 E CB -0.110 29.346 29.700 -0.407 0.000 0.745 91 E HN -0.676 7.201 8.360 -0.692 0.068 0.458 92 G N -0.593 107.991 108.800 -0.360 0.000 2.321 92 G HA2 -0.243 3.251 3.960 -0.777 0.000 0.237 92 G HA3 -0.243 3.550 3.960 -0.280 0.000 0.237 92 G C -0.859 173.821 174.900 -0.366 0.000 1.282 92 G CA -0.173 44.640 45.100 -0.479 0.000 0.886 92 G HN -0.832 7.306 8.290 -0.254 0.000 0.528 93 F N 0.456 120.424 119.950 0.029 0.000 2.389 93 F HA 0.061 4.619 4.527 0.051 0.000 0.337 93 F C 0.254 176.078 175.800 0.040 0.000 1.112 93 F CA -4.148 53.875 58.000 0.039 0.000 1.192 93 F CB -0.493 38.524 39.000 0.029 0.000 1.185 93 F HN -0.231 7.446 8.300 -1.038 0.000 0.552 94 P HA -0.154 4.333 4.420 0.111 0.000 0.239 94 P C -1.062 176.312 177.300 0.123 0.000 1.184 94 P CA 0.615 63.798 63.100 0.138 0.000 0.760 94 P CB 0.227 32.000 31.700 0.121 0.000 0.884 95 D N -1.449 119.046 120.400 0.158 0.000 2.316 95 D HA 0.043 4.732 4.640 0.082 0.000 0.245 95 D C 0.279 176.641 176.300 0.103 0.000 1.171 95 D CA -1.210 52.858 54.000 0.113 0.000 0.856 95 D CB 0.975 41.838 40.800 0.106 0.000 1.090 95 D HN -0.331 8.084 8.370 0.236 0.097 0.476 96 K N 3.315 123.755 120.400 0.066 0.000 2.062 96 K HA -0.169 4.180 4.320 0.048 0.000 0.205 96 K C 1.030 177.656 176.600 0.044 0.000 1.051 96 K CA 1.247 57.562 56.287 0.046 0.000 0.941 96 K CB 0.092 32.606 32.500 0.024 0.000 0.719 96 K HN 0.110 8.394 8.250 0.057 0.000 0.440 97 Q N 0.067 119.891 119.800 0.039 0.000 2.431 97 Q HA 0.420 4.778 4.340 0.031 0.000 0.249 97 Q C -2.349 173.674 176.000 0.040 0.000 1.025 97 Q CA -2.837 52.986 55.803 0.032 0.000 0.835 97 Q CB 0.780 29.529 28.738 0.018 0.000 1.207 97 Q HN -0.523 7.878 8.270 0.038 -0.109 0.490 98 P HA -0.086 4.361 4.420 0.044 0.000 0.266 98 P C -0.747 176.564 177.300 0.019 0.000 1.215 98 P CA -0.105 63.022 63.100 0.046 0.000 0.763 98 P CB 0.219 31.961 31.700 0.070 0.000 0.806 99 R N 4.209 124.712 120.500 0.004 0.000 2.229 99 R HA 0.115 4.456 4.340 0.002 0.000 0.328 99 R C -0.239 176.054 176.300 -0.011 0.000 1.009 99 R CA -0.601 55.497 56.100 -0.002 0.000 0.864 99 R CB 0.756 31.053 30.300 -0.004 0.000 1.085 99 R HN 0.099 8.368 8.270 -0.001 0.000 0.453 100 K N 4.437 124.833 120.400 -0.008 0.000 2.319 100 K HA 0.024 4.334 4.320 -0.017 0.000 0.265 100 K C 0.388 176.979 176.600 -0.015 0.000 1.000 100 K CA 0.091 56.371 56.287 -0.012 0.000 0.943 100 K CB 0.509 33.006 32.500 -0.006 0.000 0.950 100 K HN 0.213 8.462 8.250 -0.003 0.000 0.485 101 K N 0.000 120.388 120.400 -0.019 0.000 2.780 101 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 101 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 101 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 101 K HN 0.000 8.237 8.250 -0.022 0.000 0.543