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 1b4c_2_B DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDEDGDGECD FQEFMAFVSM VTTACHEFFE HE 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 0 M HA 0.000 4.482 4.480 0.003 0.000 0.227 0 M C 0.000 176.304 176.300 0.007 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.603 32.600 0.005 0.000 1.302 1 S N 2.422 118.126 115.700 0.008 0.000 2.598 1 S HA -0.033 4.444 4.470 0.011 0.000 0.256 1 S C 0.914 175.522 174.600 0.013 0.000 1.350 1 S CA 0.884 59.090 58.200 0.011 0.000 0.984 1 S CB 1.752 64.959 63.200 0.012 0.000 0.930 1 S HN 0.798 9.626 8.310 0.006 -0.514 0.577 2 E N 0.418 120.627 120.200 0.016 0.000 2.110 2 E HA -0.226 4.134 4.350 0.017 0.000 0.193 2 E C 2.275 178.886 176.600 0.018 0.000 0.988 2 E CA 2.888 59.299 56.400 0.018 0.000 0.804 2 E CB -0.413 29.300 29.700 0.020 0.000 0.745 2 E HN 0.537 8.907 8.360 0.017 0.000 0.458 3 L N -0.184 121.050 121.223 0.018 0.000 2.027 3 L HA -0.344 4.007 4.340 0.018 0.000 0.206 3 L C 1.687 178.565 176.870 0.013 0.000 1.074 3 L CA 2.602 57.453 54.840 0.017 0.000 0.745 3 L CB -0.084 41.986 42.059 0.018 0.000 0.898 3 L HN -0.545 7.684 8.230 0.018 0.012 0.433 4 E N -1.334 118.872 120.200 0.011 0.000 2.070 4 E HA -0.517 3.835 4.350 0.004 0.000 0.197 4 E C 2.051 178.657 176.600 0.010 0.000 1.004 4 E CA 3.377 59.781 56.400 0.006 0.000 0.805 4 E CB -0.478 29.224 29.700 0.004 0.000 0.744 4 E HN -0.616 7.751 8.360 0.011 0.000 0.451 5 K N -1.472 118.936 120.400 0.013 0.000 2.089 5 K HA -0.345 3.984 4.320 0.015 0.000 0.210 5 K C 2.075 178.688 176.600 0.022 0.000 1.048 5 K CA 3.140 59.437 56.287 0.016 0.000 0.926 5 K CB -0.026 32.484 32.500 0.018 0.000 0.714 5 K HN -0.431 7.827 8.250 0.012 0.000 0.448 6 A N -2.250 120.583 122.820 0.023 0.000 2.016 6 A HA -0.122 4.219 4.320 0.036 0.000 0.217 6 A C 2.405 180.009 177.584 0.034 0.000 1.162 6 A CA 2.718 54.773 52.037 0.030 0.000 0.662 6 A CB -0.767 18.248 19.000 0.024 0.000 0.812 6 A HN -0.215 7.831 8.150 0.019 0.116 0.450 7 M N -0.949 118.664 119.600 0.022 0.000 2.077 7 M HA -0.378 4.119 4.480 0.028 0.000 0.261 7 M C 1.937 178.245 176.300 0.014 0.000 1.070 7 M CA 3.333 58.643 55.300 0.016 0.000 1.125 7 M CB -0.057 32.543 32.600 -0.001 0.000 1.339 7 M HN -0.378 7.771 8.290 0.017 0.151 0.409 8 V N -1.870 118.050 119.914 0.010 0.000 2.427 8 V HA -0.412 3.703 4.120 -0.008 0.000 0.248 8 V C 1.984 178.099 176.094 0.035 0.000 1.051 8 V CA 3.144 65.449 62.300 0.009 0.000 1.048 8 V CB -1.569 30.257 31.823 0.005 0.000 0.666 8 V HN -0.185 8.010 8.190 0.009 0.000 0.456 9 A N 0.027 122.874 122.820 0.046 0.000 1.883 9 A HA -0.328 4.032 4.320 0.067 0.000 0.217 9 A C 2.087 179.731 177.584 0.100 0.000 1.186 9 A CA 3.196 55.273 52.037 0.067 0.000 0.624 9 A CB -0.828 18.208 19.000 0.059 0.000 0.822 9 A HN -0.304 7.860 8.150 0.037 0.008 0.444 10 L N -2.539 118.748 121.223 0.107 0.000 2.051 10 L HA -0.459 3.993 4.340 0.187 0.000 0.214 10 L C 2.131 179.128 176.870 0.211 0.000 1.076 10 L CA 3.109 58.052 54.840 0.172 0.000 0.758 10 L CB -0.277 41.890 42.059 0.180 0.000 0.890 10 L HN -0.039 8.240 8.230 0.082 0.000 0.433 11 I N -2.314 118.335 120.570 0.131 0.000 2.286 11 I HA -0.504 3.769 4.170 0.172 0.000 0.248 11 I C 1.759 178.007 176.117 0.217 0.000 1.115 11 I CA 3.540 64.923 61.300 0.138 0.000 1.392 11 I CB -0.588 37.423 38.000 0.018 0.000 1.065 11 I HN -0.600 7.557 8.210 0.080 0.101 0.418 12 D N 0.477 120.976 120.400 0.166 0.000 2.106 12 D HA -0.344 4.405 4.640 0.181 0.000 0.191 12 D C 2.291 178.714 176.300 0.206 0.000 0.997 12 D CA 3.890 57.993 54.000 0.172 0.000 0.834 12 D CB -0.075 40.796 40.800 0.119 0.000 0.956 12 D HN -0.146 8.182 8.370 0.125 0.117 0.448 13 V N -0.768 119.267 119.914 0.203 0.000 2.453 13 V HA -0.346 3.900 4.120 0.211 0.000 0.247 13 V C 1.463 177.691 176.094 0.223 0.000 1.048 13 V CA 3.697 66.123 62.300 0.210 0.000 1.049 13 V CB -0.129 31.797 31.823 0.173 0.000 0.672 13 V HN -0.534 7.768 8.190 0.186 0.000 0.457 14 F N 1.113 121.135 119.950 0.120 0.000 2.216 14 F HA -0.480 3.999 4.527 -0.081 0.000 0.300 14 F C 1.040 176.941 175.800 0.169 0.000 1.085 14 F CA 3.856 61.904 58.000 0.079 0.000 1.326 14 F CB 0.551 39.669 39.000 0.197 0.000 1.027 14 F HN 0.043 8.579 8.300 0.394 0.000 0.497 15 H N 0.616 119.823 119.070 0.228 0.000 2.448 15 H HA -0.133 4.505 4.556 0.137 0.000 0.292 15 H C 1.687 177.053 175.328 0.062 0.000 1.035 15 H CA 2.167 58.299 56.048 0.140 0.000 1.349 15 H CB 0.950 30.803 29.762 0.153 0.000 1.425 15 H HN 0.087 8.627 8.280 0.459 0.015 0.539 16 Q N -1.021 118.797 119.800 0.030 0.000 2.077 16 Q HA -0.410 3.821 4.340 -0.182 0.000 0.206 16 Q C 2.790 178.712 176.000 -0.129 0.000 0.989 16 Q CA 3.216 58.977 55.803 -0.071 0.000 0.853 16 Q CB -0.295 28.471 28.738 0.047 0.000 0.907 16 Q HN -0.384 7.894 8.270 0.170 0.094 0.418 17 Y N -2.574 117.592 120.300 -0.223 0.000 2.184 17 Y HA -0.255 4.186 4.550 -0.181 0.000 0.290 17 Y C 1.615 177.360 175.900 -0.258 0.000 1.129 17 Y CA 2.180 60.138 58.100 -0.236 0.000 1.144 17 Y CB 0.439 38.727 38.460 -0.286 0.000 0.995 17 Y HN -0.629 7.855 8.280 0.341 0.000 0.513 18 S N -2.643 112.973 115.700 -0.140 0.000 2.979 18 S HA 0.118 4.525 4.470 -0.106 0.000 0.210 18 S C -0.375 174.146 174.600 -0.132 0.000 1.364 18 S CA -1.575 56.547 58.200 -0.130 0.000 1.208 18 S CB -1.775 61.334 63.200 -0.151 0.000 1.167 18 S HN -0.629 7.570 8.310 -0.184 0.000 0.519 19 G N 0.173 108.798 108.800 -0.292 0.000 2.815 19 G HA2 0.349 4.051 3.960 -0.430 0.000 0.215 19 G HA3 0.349 3.827 3.960 -0.859 -0.033 0.215 19 G C 0.165 174.951 174.900 -0.190 0.000 1.054 19 G CA 0.013 44.811 45.100 -0.503 0.000 0.832 19 G HN -0.577 7.508 8.290 -0.247 0.057 0.557 20 R N -0.674 119.737 120.500 -0.147 0.000 2.152 20 R HA -0.253 4.038 4.340 -0.082 0.000 0.232 20 R C 0.371 176.642 176.300 -0.047 0.000 1.117 20 R CA 2.504 58.551 56.100 -0.089 0.000 0.981 20 R CB -0.371 29.875 30.300 -0.090 0.000 0.870 20 R HN -0.069 8.101 8.270 -0.166 0.000 0.451 21 E N -4.676 115.503 120.200 -0.035 0.000 3.001 21 E HA 0.027 4.374 4.350 -0.005 0.000 0.211 21 E C -0.342 176.263 176.600 0.008 0.000 1.026 21 E CA -0.010 56.382 56.400 -0.013 0.000 1.614 21 E CB 1.228 30.914 29.700 -0.024 0.000 1.672 21 E HN -0.591 7.719 8.360 -0.048 0.021 0.869 22 G N -0.295 108.511 108.800 0.011 0.000 2.320 22 G HA2 -0.325 3.662 3.960 0.046 0.000 0.291 22 G HA3 -0.325 3.716 3.960 0.136 0.000 0.291 22 G C 0.080 174.946 174.900 -0.056 0.000 0.994 22 G CA 1.202 46.329 45.100 0.045 0.000 0.760 22 G HN 0.086 8.369 8.290 -0.011 0.000 0.514 23 D N -2.013 118.346 120.400 -0.068 0.000 2.133 23 D HA -0.250 4.322 4.640 -0.112 0.000 0.192 23 D C 0.744 176.899 176.300 -0.241 0.000 1.001 23 D CA 1.659 55.587 54.000 -0.120 0.000 0.844 23 D CB 0.032 40.792 40.800 -0.067 0.000 0.944 23 D HN 0.131 8.395 8.370 -0.038 0.083 0.447 24 K N -2.050 118.247 120.400 -0.172 0.000 2.143 24 K HA 0.172 4.366 4.320 -0.210 0.000 0.272 24 K C -0.697 175.798 176.600 -0.176 0.000 1.001 24 K CA -0.622 55.564 56.287 -0.169 0.000 0.915 24 K CB 1.021 33.494 32.500 -0.044 0.000 1.047 24 K HN -0.305 7.886 8.250 -0.099 0.000 0.458 25 H N 1.184 120.308 119.070 0.090 0.000 2.640 25 H HA 0.069 4.726 4.556 0.168 0.000 0.312 25 H C -0.906 174.510 175.328 0.148 0.000 1.110 25 H CA -0.249 55.875 56.048 0.127 0.000 1.098 25 H CB 0.053 29.866 29.762 0.086 0.000 1.485 25 H HN 0.302 8.550 8.280 -0.054 0.000 0.526 26 K N -1.463 119.062 120.400 0.208 0.000 2.435 26 K HA 0.180 4.632 4.320 0.219 0.000 0.251 26 K C -1.936 174.758 176.600 0.157 0.000 0.954 26 K CA -1.604 54.793 56.287 0.182 0.000 0.820 26 K CB 3.078 35.650 32.500 0.120 0.000 1.292 26 K HN -0.679 7.552 8.250 0.140 0.103 0.436 27 L N 1.574 122.889 121.223 0.154 0.000 2.362 27 L HA 0.333 4.707 4.340 0.057 0.000 0.271 27 L C -1.973 174.934 176.870 0.062 0.000 1.002 27 L CA -1.236 53.659 54.840 0.092 0.000 0.818 27 L CB 4.212 46.332 42.059 0.101 0.000 1.298 27 L HN 1.041 9.266 8.230 0.169 0.108 0.420 28 K N 2.981 123.397 120.400 0.028 0.000 2.144 28 K HA 0.259 4.596 4.320 0.028 0.000 0.270 28 K C 1.014 177.616 176.600 0.003 0.000 1.005 28 K CA -0.547 55.751 56.287 0.018 0.000 0.932 28 K CB 1.066 33.570 32.500 0.007 0.000 1.021 28 K HN 0.388 8.646 8.250 0.013 0.000 0.462 29 K N 3.184 123.580 120.400 -0.006 0.000 2.063 29 K HA -0.451 3.844 4.320 -0.040 0.000 0.208 29 K C 1.287 177.865 176.600 -0.037 0.000 1.048 29 K CA 3.844 60.109 56.287 -0.036 0.000 0.928 29 K CB -0.827 31.637 32.500 -0.059 0.000 0.713 29 K HN 0.807 9.056 8.250 -0.000 0.000 0.442 30 S N -1.214 114.470 115.700 -0.027 0.000 2.383 30 S HA -0.330 4.123 4.470 -0.028 0.000 0.229 30 S C 1.831 176.419 174.600 -0.021 0.000 1.030 30 S CA 3.000 61.186 58.200 -0.024 0.000 1.002 30 S CB -0.517 62.673 63.200 -0.017 0.000 0.829 30 S HN 0.254 8.545 8.310 -0.021 0.006 0.467 31 E N 2.723 122.911 120.200 -0.020 0.000 2.170 31 E HA -0.051 4.500 4.350 -0.014 -0.209 0.191 31 E C 2.433 179.011 176.600 -0.037 0.000 0.981 31 E CA 1.703 58.089 56.400 -0.023 0.000 0.830 31 E CB 0.153 29.837 29.700 -0.028 0.000 0.775 31 E HN -0.738 7.504 8.360 -0.018 0.107 0.470 32 L N 0.859 122.062 121.223 -0.033 0.000 2.017 32 L HA -0.398 3.914 4.340 -0.046 0.000 0.208 32 L C 1.202 178.062 176.870 -0.017 0.000 1.073 32 L CA 3.156 57.985 54.840 -0.019 0.000 0.745 32 L CB -0.016 42.055 42.059 0.021 0.000 0.894 32 L HN 0.151 8.278 8.230 -0.026 0.088 0.432 33 K N -1.033 119.348 120.400 -0.032 0.000 2.001 33 K HA -0.520 3.776 4.320 -0.039 0.000 0.214 33 K C 1.855 178.446 176.600 -0.015 0.000 1.050 33 K CA 3.904 60.172 56.287 -0.032 0.000 0.934 33 K CB -0.301 32.176 32.500 -0.039 0.000 0.718 33 K HN 0.256 8.483 8.250 -0.038 0.000 0.443 34 E N -1.440 118.753 120.200 -0.010 0.000 2.147 34 E HA -0.377 4.150 4.350 0.011 -0.170 0.199 34 E C 2.727 179.333 176.600 0.009 0.000 1.005 34 E CA 2.691 59.096 56.400 0.008 0.000 0.810 34 E CB -0.274 29.437 29.700 0.017 0.000 0.736 34 E HN -0.754 7.597 8.360 -0.014 0.000 0.460 35 L N -0.331 120.875 121.223 -0.028 0.000 2.093 35 L HA -0.279 3.996 4.340 -0.108 0.000 0.208 35 L C 1.516 178.365 176.870 -0.034 0.000 1.085 35 L CA 2.848 57.629 54.840 -0.098 0.000 0.755 35 L CB -0.178 41.749 42.059 -0.220 0.000 0.904 35 L HN -0.468 7.622 8.230 -0.034 0.119 0.435 36 I N -1.215 119.357 120.570 0.002 0.000 2.208 36 I HA -0.729 3.452 4.170 0.018 0.000 0.245 36 I C 2.000 178.127 176.117 0.015 0.000 1.097 36 I CA 4.673 65.979 61.300 0.011 0.000 1.363 36 I CB -0.600 37.398 38.000 -0.005 0.000 1.051 36 I HN 0.180 8.292 8.210 0.000 0.098 0.413 37 N N -0.366 118.344 118.700 0.017 0.000 2.104 37 N HA -0.295 4.463 4.740 0.030 0.000 0.190 37 N C 0.812 176.350 175.510 0.046 0.000 1.024 37 N CA 3.337 56.406 53.050 0.030 0.000 0.853 37 N CB 0.070 38.573 38.487 0.027 0.000 1.008 37 N HN -0.233 8.153 8.380 0.010 0.000 0.424 38 N N -4.716 114.016 118.700 0.052 0.000 2.236 38 N HA 0.107 4.893 4.740 0.077 0.000 0.196 38 N C -0.253 175.300 175.510 0.072 0.000 1.114 38 N CA 0.822 53.919 53.050 0.078 0.000 0.859 38 N CB 0.317 38.876 38.487 0.121 0.000 0.982 38 N HN -0.676 7.730 8.380 0.042 0.000 0.493 39 E N -0.631 119.592 120.200 0.038 0.000 2.421 39 E HA 0.124 4.498 4.350 0.040 0.000 0.209 39 E C 0.204 176.824 176.600 0.034 0.000 0.871 39 E CA 0.354 56.769 56.400 0.026 0.000 1.064 39 E CB 1.618 31.313 29.700 -0.009 0.000 1.075 39 E HN -0.299 7.891 8.360 0.029 0.188 0.513 40 L N 0.676 121.921 121.223 0.036 0.000 3.168 40 L HA 0.277 4.643 4.340 0.042 0.000 0.277 40 L C 0.170 177.113 176.870 0.122 0.000 1.308 40 L CA -1.064 53.804 54.840 0.047 0.000 0.976 40 L CB -0.293 41.753 42.059 -0.021 0.000 1.383 40 L HN -0.044 8.101 8.230 0.035 0.106 0.572 41 S N 1.711 117.493 115.700 0.136 0.000 2.406 41 S HA -0.329 4.204 4.470 0.105 0.000 0.228 41 S C 0.933 175.650 174.600 0.196 0.000 1.020 41 S CA 2.861 61.143 58.200 0.138 0.000 0.965 41 S CB -0.341 62.930 63.200 0.118 0.000 0.798 41 S HN -0.028 8.294 8.310 0.123 0.061 0.488 42 H N 2.683 121.847 119.070 0.156 0.000 2.299 42 H HA -0.201 4.417 4.556 0.102 0.000 0.302 42 H C 2.288 177.724 175.328 0.180 0.000 1.078 42 H CA 2.920 59.067 56.048 0.164 0.000 1.323 42 H CB 0.149 30.035 29.762 0.208 0.000 1.381 42 H HN 0.058 8.545 8.280 0.344 0.000 0.498 43 F N -2.902 117.045 119.950 -0.006 0.000 2.293 43 F HA -0.170 4.281 4.527 -0.127 0.000 0.300 43 F C 1.670 177.437 175.800 -0.056 0.000 1.086 43 F CA 2.495 60.454 58.000 -0.068 0.000 1.375 43 F CB -0.350 38.631 39.000 -0.033 0.000 1.045 43 F HN -0.127 8.588 8.300 0.692 0.000 0.516 44 L N -1.939 119.374 121.223 0.149 0.000 2.197 44 L HA -0.364 4.026 4.340 0.083 0.000 0.215 44 L C 1.419 178.301 176.870 0.020 0.000 1.095 44 L CA 2.515 57.401 54.840 0.076 0.000 0.764 44 L CB -0.855 41.245 42.059 0.068 0.000 0.897 44 L HN -0.439 7.799 8.230 0.194 0.109 0.436 45 E N -2.212 117.968 120.200 -0.034 0.000 2.122 45 E HA -0.176 4.155 4.350 -0.032 0.000 0.190 45 E C 1.088 177.641 176.600 -0.080 0.000 0.977 45 E CA 1.804 58.164 56.400 -0.065 0.000 0.820 45 E CB 0.474 30.110 29.700 -0.107 0.000 0.770 45 E HN -0.687 7.495 8.360 -0.053 0.146 0.462 46 E N 0.534 120.656 120.200 -0.131 0.000 2.392 46 E HA 0.002 4.323 4.350 -0.048 0.000 0.307 46 E C -1.698 174.911 176.600 0.014 0.000 1.505 46 E CA -1.147 55.202 56.400 -0.086 0.000 1.716 46 E CB -0.995 28.576 29.700 -0.215 0.000 1.450 46 E HN -0.656 7.494 8.360 -0.193 0.094 0.484 47 I N 0.888 121.476 120.570 0.030 0.000 2.390 47 I HA 0.161 4.389 4.170 0.096 0.000 0.283 47 I C -0.376 175.773 176.117 0.052 0.000 1.016 47 I CA -3.137 58.201 61.300 0.064 0.000 1.151 47 I CB -0.780 37.250 38.000 0.051 0.000 1.293 47 I HN -0.481 7.658 8.210 0.004 0.073 0.458 48 K N 4.826 125.274 120.400 0.081 0.000 2.168 48 K HA 0.047 4.370 4.320 0.004 0.000 0.201 48 K C 0.973 177.596 176.600 0.039 0.000 1.049 48 K CA 0.591 56.901 56.287 0.038 0.000 0.974 48 K CB 0.712 33.231 32.500 0.033 0.000 0.792 48 K HN 0.480 8.811 8.250 0.135 0.000 0.463 49 E N 0.937 121.172 120.200 0.058 0.000 2.122 49 E HA 0.206 4.577 4.350 0.036 0.000 0.288 49 E C -0.004 176.620 176.600 0.039 0.000 1.260 49 E CA -1.890 54.537 56.400 0.046 0.000 1.344 49 E CB -2.310 27.423 29.700 0.055 0.000 1.337 49 E HN -0.155 8.254 8.360 0.082 0.000 0.484 50 Q N 2.873 122.691 119.800 0.030 0.000 2.325 50 Q HA -0.398 3.959 4.340 0.029 0.000 0.211 50 Q C 0.974 176.989 176.000 0.024 0.000 0.988 50 Q CA 3.315 59.133 55.803 0.025 0.000 0.887 50 Q CB -0.407 28.341 28.738 0.017 0.000 0.915 50 Q HN -0.364 7.868 8.270 0.025 0.054 0.440 51 E N -2.191 118.024 120.200 0.024 0.000 2.274 51 E HA -0.212 4.330 4.350 0.019 -0.180 0.194 51 E C 2.339 178.956 176.600 0.028 0.000 0.996 51 E CA 2.287 58.701 56.400 0.023 0.000 0.840 51 E CB -0.745 28.968 29.700 0.021 0.000 0.772 51 E HN 0.215 8.533 8.360 0.025 0.057 0.491 52 V N 1.622 121.557 119.914 0.035 0.000 2.323 52 V HA -0.345 3.799 4.120 0.040 0.000 0.244 52 V C 1.735 177.852 176.094 0.039 0.000 1.041 52 V CA 4.089 66.413 62.300 0.040 0.000 1.025 52 V CB -0.132 31.719 31.823 0.047 0.000 0.656 52 V HN 0.615 8.665 8.190 0.037 0.162 0.451 53 V N -0.145 119.791 119.914 0.036 0.000 2.490 53 V HA -0.502 3.637 4.120 0.031 0.000 0.250 53 V C 1.751 177.856 176.094 0.017 0.000 1.061 53 V CA 4.395 66.712 62.300 0.029 0.000 1.064 53 V CB -0.634 31.206 31.823 0.029 0.000 0.670 53 V HN -0.789 7.424 8.190 0.038 0.000 0.461 54 D N -0.190 120.220 120.400 0.017 0.000 2.123 54 D HA -0.304 4.338 4.640 0.004 0.000 0.196 54 D C 2.717 179.022 176.300 0.008 0.000 0.992 54 D CA 3.621 57.626 54.000 0.010 0.000 0.833 54 D CB -0.549 40.258 40.800 0.012 0.000 0.954 54 D HN -0.273 8.097 8.370 0.022 0.013 0.455 55 K N -1.588 118.825 120.400 0.021 0.000 2.217 55 K HA -0.207 4.124 4.320 0.020 0.000 0.202 55 K C 1.984 178.601 176.600 0.029 0.000 1.051 55 K CA 2.799 59.103 56.287 0.028 0.000 0.952 55 K CB 0.025 32.551 32.500 0.044 0.000 0.736 55 K HN -0.776 7.490 8.250 0.026 0.000 0.453 56 V N 1.315 121.245 119.914 0.027 0.000 2.244 56 V HA -0.410 3.743 4.120 0.054 0.000 0.244 56 V C 1.922 177.957 176.094 -0.098 0.000 1.042 56 V CA 4.441 66.742 62.300 0.001 0.000 1.006 56 V CB -0.270 31.565 31.823 0.020 0.000 0.641 56 V HN -0.861 7.206 8.190 0.029 0.141 0.446 57 M N -2.380 117.179 119.600 -0.067 0.000 2.260 57 M HA -0.401 4.014 4.480 -0.109 0.000 0.261 57 M C 2.194 178.445 176.300 -0.082 0.000 1.066 57 M CA 2.811 58.063 55.300 -0.081 0.000 1.082 57 M CB -1.210 31.364 32.600 -0.044 0.000 1.388 57 M HN -0.250 8.019 8.290 -0.036 0.000 0.419 58 E N -1.075 119.091 120.200 -0.057 0.000 2.140 58 E HA -0.189 4.135 4.350 -0.044 0.000 0.191 58 E C 2.089 178.656 176.600 -0.055 0.000 0.973 58 E CA 2.503 58.877 56.400 -0.042 0.000 0.829 58 E CB 0.342 30.034 29.700 -0.014 0.000 0.781 58 E HN -0.541 7.647 8.360 -0.040 0.148 0.466 59 T N 2.361 116.878 114.554 -0.061 0.000 2.737 59 T HA -0.237 4.119 4.350 0.011 0.000 0.265 59 T C 2.428 177.003 174.700 -0.208 0.000 1.038 59 T CA 4.061 66.134 62.100 -0.046 0.000 1.144 59 T CB -0.133 68.805 68.868 0.116 0.000 0.866 59 T HN 0.275 8.287 8.240 -0.049 0.198 0.434 60 L N 1.534 122.497 121.223 -0.432 0.000 1.970 60 L HA -0.388 3.623 4.340 -0.549 0.000 0.212 60 L C 1.547 178.297 176.870 -0.199 0.000 1.071 60 L CA 3.836 58.405 54.840 -0.451 0.000 0.751 60 L CB -0.645 41.142 42.059 -0.453 0.000 0.889 60 L HN 0.256 8.224 8.230 -0.437 0.000 0.432 61 D N -3.437 116.878 120.400 -0.143 0.000 2.239 61 D HA -0.300 4.298 4.640 -0.071 0.000 0.202 61 D C 1.269 177.537 176.300 -0.054 0.000 0.993 61 D CA 2.760 56.712 54.000 -0.078 0.000 0.874 61 D CB -0.404 40.361 40.800 -0.058 0.000 0.922 61 D HN -0.545 7.732 8.370 -0.155 0.000 0.464 62 E N -2.632 117.536 120.200 -0.053 0.000 2.336 62 E HA 0.083 4.427 4.350 -0.011 0.000 0.214 62 E C -0.133 176.465 176.600 -0.004 0.000 1.144 62 E CA -1.103 55.287 56.400 -0.017 0.000 1.294 62 E CB -0.773 28.927 29.700 0.000 0.000 1.263 62 E HN -0.651 7.484 8.360 -0.078 0.178 0.439 63 D N 1.400 121.789 120.400 -0.019 0.000 2.191 63 D HA -0.267 4.384 4.640 0.018 0.000 0.195 63 D C 1.129 177.448 176.300 0.033 0.000 1.003 63 D CA 2.112 56.116 54.000 0.008 0.000 0.867 63 D CB 0.022 40.821 40.800 -0.001 0.000 0.926 63 D HN -0.153 8.079 8.370 -0.038 0.115 0.450 64 G N -1.583 107.230 108.800 0.022 0.000 2.230 64 G HA2 -0.332 3.639 3.960 0.019 0.000 0.270 64 G HA3 -0.332 3.646 3.960 0.030 0.000 0.270 64 G C -0.236 174.682 174.900 0.031 0.000 0.987 64 G CA 1.409 46.525 45.100 0.026 0.000 0.664 64 G HN 0.570 8.849 8.290 0.011 0.018 0.539 65 D N 0.433 120.855 120.400 0.037 0.000 2.407 65 D HA 0.123 4.785 4.640 0.037 0.000 0.208 65 D C -0.073 176.249 176.300 0.035 0.000 1.083 65 D CA -1.099 52.925 54.000 0.040 0.000 0.844 65 D CB 0.535 41.368 40.800 0.055 0.000 0.967 65 D HN -0.598 7.870 8.370 0.038 -0.075 0.506 66 G N -3.020 105.797 108.800 0.029 0.000 2.347 66 G HA2 -0.245 3.726 3.960 0.018 0.000 0.247 66 G HA3 -0.245 3.729 3.960 0.024 0.000 0.247 66 G C -1.392 173.526 174.900 0.031 0.000 1.037 66 G CA 0.310 45.425 45.100 0.025 0.000 0.622 66 G HN 0.263 8.614 8.290 0.025 -0.045 0.521 67 E N -0.090 120.135 120.200 0.043 0.000 2.304 67 E HA 0.189 4.568 4.350 0.048 0.000 0.277 67 E C -1.882 174.762 176.600 0.074 0.000 0.898 67 E CA -1.029 55.404 56.400 0.054 0.000 0.764 67 E CB 2.785 32.519 29.700 0.057 0.000 1.216 67 E HN -0.560 7.705 8.360 0.046 0.122 0.419 68 C N 5.391 124.743 119.300 0.086 0.000 2.303 68 C HA 0.194 4.878 4.460 0.123 -0.151 0.326 68 C C -0.893 174.186 174.990 0.148 0.000 1.285 68 C CA -0.859 58.230 59.018 0.118 0.000 1.675 68 C CB 1.683 29.492 27.740 0.115 0.000 2.289 68 C HN 0.923 9.104 8.230 0.075 0.094 0.512 69 D N 4.971 125.465 120.400 0.158 0.000 2.478 69 D HA 0.131 4.891 4.640 0.200 0.000 0.274 69 D C 0.557 176.992 176.300 0.226 0.000 1.234 69 D CA -0.272 53.840 54.000 0.187 0.000 1.069 69 D CB 0.815 41.707 40.800 0.154 0.000 1.113 69 D HN 0.460 8.918 8.370 0.145 0.000 0.571 70 F N 1.327 121.316 119.950 0.065 0.000 2.206 70 F HA -0.347 4.240 4.527 0.101 0.000 0.298 70 F C 0.931 176.780 175.800 0.081 0.000 1.090 70 F CA 4.092 62.096 58.000 0.007 0.000 1.323 70 F CB 0.952 39.785 39.000 -0.278 0.000 1.028 70 F HN 0.576 9.053 8.300 0.295 0.000 0.492 71 Q N -0.295 119.689 119.800 0.307 0.000 2.152 71 Q HA -0.435 4.052 4.340 0.245 0.000 0.206 71 Q C 1.541 177.590 176.000 0.081 0.000 0.985 71 Q CA 4.068 59.983 55.803 0.186 0.000 0.863 71 Q CB -0.713 28.090 28.738 0.108 0.000 0.904 71 Q HN 0.432 8.866 8.270 0.274 0.000 0.422 72 E N -3.065 117.201 120.200 0.111 0.000 2.208 72 E HA -0.234 4.126 4.350 0.017 0.000 0.193 72 E C 1.872 178.586 176.600 0.190 0.000 0.988 72 E CA 2.173 58.658 56.400 0.142 0.000 0.828 72 E CB -0.541 29.312 29.700 0.256 0.000 0.763 72 E HN 0.554 8.992 8.360 0.146 0.010 0.478 73 F N 1.984 121.887 119.950 -0.079 0.000 2.234 73 F HA -0.216 4.288 4.527 -0.037 0.000 0.296 73 F C 1.322 176.969 175.800 -0.256 0.000 1.089 73 F CA 2.879 60.759 58.000 -0.200 0.000 1.343 73 F CB 0.412 39.141 39.000 -0.452 0.000 1.040 73 F HN -0.355 7.857 8.300 0.131 0.167 0.498 74 M N 0.534 119.915 119.600 -0.365 0.000 2.077 74 M HA -0.450 3.718 4.480 -0.520 0.000 0.261 74 M C 1.542 177.670 176.300 -0.286 0.000 1.070 74 M CA 2.726 57.828 55.300 -0.330 0.000 1.125 74 M CB -0.302 32.291 32.600 -0.012 0.000 1.339 74 M HN 0.169 8.343 8.290 -0.194 0.000 0.409 75 A N -0.710 121.981 122.820 -0.215 0.000 1.865 75 A HA -0.304 3.882 4.320 -0.223 0.000 0.217 75 A C 2.031 179.429 177.584 -0.310 0.000 1.191 75 A CA 3.191 55.066 52.037 -0.271 0.000 0.623 75 A CB -0.967 17.831 19.000 -0.337 0.000 0.826 75 A HN -0.265 7.792 8.150 -0.156 0.000 0.444 76 F N -3.072 116.761 119.950 -0.196 0.000 2.216 76 F HA -0.277 4.169 4.527 -0.135 0.000 0.300 76 F C 1.957 177.591 175.800 -0.278 0.000 1.085 76 F CA 3.416 61.303 58.000 -0.188 0.000 1.326 76 F CB -0.380 38.533 39.000 -0.145 0.000 1.027 76 F HN -0.399 7.784 8.300 -0.195 0.000 0.497 77 V N -0.918 118.826 119.914 -0.284 0.000 2.515 77 V HA -0.510 3.397 4.120 -0.355 0.000 0.250 77 V C 1.698 177.602 176.094 -0.316 0.000 1.058 77 V CA 3.728 65.767 62.300 -0.434 0.000 1.064 77 V CB -0.462 30.854 31.823 -0.845 0.000 0.675 77 V HN -0.301 7.568 8.190 -0.375 0.096 0.461 78 S N 0.202 115.739 115.700 -0.271 0.000 2.355 78 S HA -0.396 3.919 4.470 -0.258 0.000 0.222 78 S C 2.026 176.528 174.600 -0.163 0.000 1.031 78 S CA 3.628 61.694 58.200 -0.222 0.000 0.993 78 S CB -0.322 62.769 63.200 -0.181 0.000 0.859 78 S HN -0.215 7.812 8.310 -0.280 0.115 0.453 79 M N 1.997 121.527 119.600 -0.117 0.000 2.065 79 M HA -0.275 4.178 4.480 -0.046 0.000 0.259 79 M C 2.771 179.049 176.300 -0.037 0.000 1.069 79 M CA 3.433 58.702 55.300 -0.052 0.000 1.110 79 M CB -0.499 32.099 32.600 -0.003 0.000 1.328 79 M HN -0.502 7.710 8.290 -0.131 0.000 0.405 80 V N -1.055 118.831 119.914 -0.045 0.000 2.380 80 V HA -0.488 3.639 4.120 0.012 0.000 0.251 80 V C 2.378 178.449 176.094 -0.038 0.000 1.063 80 V CA 4.408 66.689 62.300 -0.031 0.000 1.055 80 V CB -0.847 30.939 31.823 -0.061 0.000 0.657 80 V HN -0.421 7.741 8.190 -0.047 0.000 0.455 81 T N 0.204 114.665 114.554 -0.154 0.000 2.701 81 T HA -0.221 4.041 4.350 -0.147 0.000 0.263 81 T C 2.504 177.171 174.700 -0.055 0.000 1.040 81 T CA 4.450 66.430 62.100 -0.200 0.000 1.147 81 T CB -0.279 68.325 68.868 -0.439 0.000 0.865 81 T HN -0.487 7.541 8.240 -0.199 0.093 0.426 82 T N 0.992 115.491 114.554 -0.092 0.000 3.035 82 T HA -0.270 4.092 4.350 0.021 0.000 0.268 82 T C 0.735 175.475 174.700 0.067 0.000 1.109 82 T CA 2.351 64.452 62.100 0.002 0.000 1.119 82 T CB -0.491 68.384 68.868 0.011 0.000 0.900 82 T HN 0.285 8.341 8.240 -0.127 0.109 0.503 83 A N 0.717 123.569 122.820 0.053 0.000 2.024 83 A HA -0.281 4.079 4.320 0.065 0.000 0.220 83 A C -0.089 177.556 177.584 0.102 0.000 1.164 83 A CA 2.045 54.125 52.037 0.072 0.000 0.643 83 A CB -0.277 18.761 19.000 0.062 0.000 0.806 83 A HN 0.456 8.371 8.150 0.023 0.250 0.451 84 C N -1.390 117.983 119.300 0.121 0.000 2.604 84 C HA -0.130 4.433 4.460 0.171 0.000 0.396 84 C C -0.378 174.673 174.990 0.103 0.000 1.282 84 C CA -0.149 58.950 59.018 0.136 0.000 2.292 84 C CB 1.446 29.238 27.740 0.088 0.000 2.633 84 C HN -0.859 7.412 8.230 0.127 0.035 0.620 85 H N 5.606 124.714 119.070 0.063 0.000 2.861 85 H HA -0.163 4.426 4.556 0.054 0.000 0.391 85 H C -0.874 174.488 175.328 0.057 0.000 1.601 85 H CA -0.247 55.832 56.048 0.052 0.000 1.467 85 H CB 0.284 30.061 29.762 0.025 0.000 1.500 85 H HN 0.068 8.673 8.280 0.542 0.000 0.594 86 E N -0.443 119.718 120.200 -0.066 0.000 2.734 86 E HA -0.227 3.935 4.350 -0.313 0.000 0.235 86 E C 1.411 177.680 176.600 -0.550 0.000 1.107 86 E CA 0.946 57.194 56.400 -0.252 0.000 0.951 86 E CB -1.818 27.877 29.700 -0.009 0.000 0.955 86 E HN 0.298 8.735 8.360 0.128 0.000 0.515 87 F N 0.854 120.462 119.950 -0.571 0.000 2.333 87 F HA -0.207 3.993 4.527 -0.544 0.000 0.300 87 F C -0.190 175.412 175.800 -0.330 0.000 1.083 87 F CA 0.788 58.478 58.000 -0.516 0.000 1.395 87 F CB -0.858 37.872 39.000 -0.449 0.000 1.056 87 F HN -0.508 7.484 8.300 -0.512 0.000 0.529 88 F N -2.623 116.909 119.950 -0.698 0.000 2.154 88 F HA -0.339 4.089 4.527 -0.166 0.000 0.301 88 F C 1.378 177.127 175.800 -0.085 0.000 1.087 88 F CA 2.218 60.022 58.000 -0.328 0.000 1.274 88 F CB -0.479 38.282 39.000 -0.397 0.000 1.009 88 F HN -0.420 6.517 8.300 -2.214 0.034 0.485 89 E N -2.215 118.036 120.200 0.086 0.000 2.110 89 E HA -0.002 4.599 4.350 0.124 -0.177 0.300 89 E C 0.033 176.733 176.600 0.166 0.000 1.278 89 E CA -1.212 55.263 56.400 0.125 0.000 1.365 89 E CB -2.307 27.470 29.700 0.128 0.000 1.283 89 E HN -0.496 7.849 8.360 -0.008 0.010 0.490 90 H N 2.310 121.417 119.070 0.061 0.000 2.933 90 H HA -0.080 4.510 4.556 0.055 0.000 0.306 90 H C -0.526 174.840 175.328 0.062 0.000 1.142 90 H CA -0.578 55.505 56.048 0.059 0.000 1.193 90 H CB -0.614 29.181 29.762 0.056 0.000 1.330 90 H HN -0.006 8.370 8.280 0.252 0.055 0.585 91 E N 0.000 120.194 120.200 -0.010 0.000 2.725 91 E HA 0.000 4.305 4.350 -0.076 0.000 0.291 91 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 91 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 91 E HN 0.000 8.261 8.360 0.074 0.143 0.440