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 1jem_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQKTFKVTAD SGIXARPATV LVQTASKYDA DVNLEYNGKT VNLKSIMGVV DATA SEQUENCE SLGIAKGAEI TISASGADEN DALNALEETM KSEGLGE 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 2 A HA 0.000 4.320 4.320 0.001 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 Q N -0.159 119.651 119.800 0.017 0.000 2.736 3 Q HA 0.086 4.504 4.340 0.060 -0.042 0.273 3 Q C -2.016 174.002 176.000 0.029 0.000 0.948 3 Q CA -0.352 55.474 55.803 0.038 0.000 0.854 3 Q CB 2.470 31.226 28.738 0.030 0.000 1.569 3 Q HN 0.178 8.452 8.270 0.008 0.000 0.405 4 K N 0.018 120.458 120.400 0.067 0.000 2.543 4 K HA 0.272 4.529 4.320 -0.105 0.000 0.255 4 K C -1.884 174.674 176.600 -0.069 0.000 0.934 4 K CA -0.501 55.745 56.287 -0.069 0.000 0.810 4 K CB 4.012 36.401 32.500 -0.185 0.000 1.315 4 K HN 0.426 8.761 8.250 0.142 0.000 0.433 5 T N 5.866 120.315 114.554 -0.175 0.000 2.749 5 T HA 0.251 4.778 4.350 0.089 -0.125 0.295 5 T C -0.516 174.049 174.700 -0.226 0.000 0.936 5 T CA 0.607 62.666 62.100 -0.069 0.000 1.060 5 T CB 0.051 68.890 68.868 -0.048 0.000 0.904 5 T HN 0.187 8.307 8.240 -0.200 0.000 0.500 6 F N 7.256 127.213 119.950 0.013 0.000 2.432 6 F HA 0.151 4.681 4.527 0.005 0.000 0.329 6 F C -1.025 174.787 175.800 0.020 0.000 1.076 6 F CA -1.128 56.878 58.000 0.010 0.000 1.018 6 F CB 3.116 42.119 39.000 0.004 0.000 1.201 6 F HN -0.034 8.512 8.300 0.411 0.000 0.489 7 K N 0.702 121.210 120.400 0.179 0.000 2.185 7 K HA 0.190 4.575 4.320 0.109 0.000 0.269 7 K C -0.801 175.868 176.600 0.115 0.000 0.987 7 K CA -1.249 55.106 56.287 0.115 0.000 0.865 7 K CB 1.257 33.796 32.500 0.064 0.000 1.090 7 K HN 0.243 8.480 8.250 0.177 0.119 0.450 8 V N 6.770 126.742 119.914 0.096 0.000 2.368 8 V HA 0.028 4.178 4.120 0.049 0.000 0.266 8 V C -0.258 175.863 176.094 0.045 0.000 1.045 8 V CA 0.254 62.589 62.300 0.059 0.000 0.899 8 V CB -0.582 31.266 31.823 0.042 0.000 1.006 8 V HN 0.115 8.370 8.190 0.107 0.000 0.470 9 T N 7.749 122.323 114.554 0.033 0.000 3.399 9 T HA 0.189 4.555 4.350 0.027 0.000 0.305 9 T C -1.204 173.504 174.700 0.014 0.000 0.983 9 T CA -0.737 61.379 62.100 0.026 0.000 0.967 9 T CB 0.062 68.947 68.868 0.029 0.000 1.186 9 T HN 0.014 8.273 8.240 0.032 0.000 0.504 10 A N 1.929 124.752 122.820 0.005 0.000 2.351 10 A HA 0.046 4.366 4.320 0.000 0.000 0.257 10 A C -1.157 176.424 177.584 -0.005 0.000 1.087 10 A CA -0.540 51.495 52.037 -0.004 0.000 0.798 10 A CB 1.315 20.305 19.000 -0.017 0.000 1.033 10 A HN -0.728 7.423 8.150 0.002 0.000 0.488 11 D N -0.015 120.382 120.400 -0.005 0.000 2.084 11 D HA -0.176 4.463 4.640 -0.000 0.000 0.196 11 D C 1.514 177.809 176.300 -0.009 0.000 0.985 11 D CA 2.845 56.842 54.000 -0.004 0.000 0.826 11 D CB 0.140 40.938 40.800 -0.003 0.000 0.978 11 D HN 0.384 8.751 8.370 -0.005 0.000 0.456 12 S N -2.114 113.577 115.700 -0.014 0.000 2.406 12 S HA -0.104 4.357 4.470 -0.015 0.000 0.228 12 S C 0.544 175.126 174.600 -0.030 0.000 1.020 12 S CA 0.478 58.666 58.200 -0.020 0.000 0.965 12 S CB 0.786 63.974 63.200 -0.021 0.000 0.798 12 S HN -0.100 8.202 8.310 -0.014 0.000 0.488 13 G N 0.721 109.499 108.800 -0.037 0.000 2.451 13 G HA2 -0.202 3.725 3.960 -0.054 0.000 0.208 13 G HA3 -0.202 3.924 3.960 -0.068 -0.206 0.208 13 G C -1.594 173.256 174.900 -0.082 0.000 1.248 13 G CA -0.634 44.429 45.100 -0.061 0.000 0.989 13 G HN -0.603 7.650 8.290 -0.029 0.020 0.559 17 R N 0.340 120.822 120.500 -0.029 0.000 2.094 17 R HA -0.194 4.133 4.340 -0.022 0.000 0.239 17 R C -1.274 175.007 176.300 -0.031 0.000 1.137 17 R CA 3.444 59.528 56.100 -0.026 0.000 0.943 17 R CB -1.813 28.473 30.300 -0.023 0.000 0.850 17 R HN 0.281 8.534 8.270 -0.028 0.000 0.433 18 P HA -0.079 4.315 4.420 -0.043 0.000 0.222 18 P C 0.592 177.860 177.300 -0.054 0.000 1.153 18 P CA 2.242 65.313 63.100 -0.048 0.000 0.798 18 P CB -0.665 31.000 31.700 -0.058 0.000 0.796 19 A N -2.828 119.962 122.820 -0.051 0.000 2.066 19 A HA -0.176 4.110 4.320 -0.057 0.000 0.218 19 A C 1.625 179.187 177.584 -0.036 0.000 1.157 19 A CA 2.379 54.388 52.037 -0.048 0.000 0.670 19 A CB -0.769 18.204 19.000 -0.044 0.000 0.804 19 A HN 0.270 8.265 8.150 -0.048 0.126 0.453 20 T N 0.613 115.149 114.554 -0.030 0.000 3.009 20 T HA -0.142 4.197 4.350 -0.019 0.000 0.258 20 T C 1.717 176.405 174.700 -0.021 0.000 1.063 20 T CA 3.505 65.592 62.100 -0.022 0.000 1.139 20 T CB -0.433 68.424 68.868 -0.019 0.000 0.890 20 T HN -0.295 7.776 8.240 -0.032 0.151 0.471 21 V N 2.194 122.092 119.914 -0.026 0.000 2.453 21 V HA -0.347 3.764 4.120 -0.017 0.000 0.247 21 V C 1.094 177.173 176.094 -0.026 0.000 1.048 21 V CA 3.420 65.706 62.300 -0.024 0.000 1.049 21 V CB -0.823 30.983 31.823 -0.029 0.000 0.672 21 V HN -0.736 7.342 8.190 -0.031 0.094 0.457 22 L N -2.150 119.049 121.223 -0.040 0.000 2.049 22 L HA -0.264 4.045 4.340 -0.053 0.000 0.203 22 L C 2.037 178.895 176.870 -0.021 0.000 1.074 22 L CA 2.820 57.631 54.840 -0.049 0.000 0.749 22 L CB -0.327 41.684 42.059 -0.079 0.000 0.907 22 L HN -0.550 7.653 8.230 -0.045 0.000 0.439 23 V N -1.538 118.365 119.914 -0.019 0.000 2.546 23 V HA -0.487 3.716 4.120 -0.000 -0.083 0.254 23 V C 2.090 178.189 176.094 0.008 0.000 1.076 23 V CA 3.591 65.889 62.300 -0.004 0.000 1.087 23 V CB -0.394 31.424 31.823 -0.009 0.000 0.674 23 V HN -0.607 7.567 8.190 -0.027 0.000 0.470 24 Q N -2.559 117.244 119.800 0.004 0.000 2.123 24 Q HA -0.208 4.134 4.340 0.002 0.000 0.199 24 Q C 2.461 178.478 176.000 0.029 0.000 0.966 24 Q CA 3.192 58.999 55.803 0.007 0.000 0.845 24 Q CB -0.280 28.458 28.738 -0.000 0.000 0.907 24 Q HN -0.497 7.740 8.270 -0.004 0.030 0.439 25 T N 2.845 117.430 114.554 0.051 0.000 2.612 25 T HA -0.289 4.137 4.350 0.126 0.000 0.259 25 T C 1.563 176.414 174.700 0.252 0.000 1.065 25 T CA 3.469 65.647 62.100 0.131 0.000 1.167 25 T CB -0.485 68.443 68.868 0.100 0.000 0.863 25 T HN -0.764 7.402 8.240 0.028 0.091 0.407 26 A N 0.366 123.298 122.820 0.188 0.000 2.084 26 A HA -0.283 4.269 4.320 0.385 0.000 0.221 26 A C 1.580 179.283 177.584 0.198 0.000 1.161 26 A CA 2.376 54.553 52.037 0.233 0.000 0.653 26 A CB -1.179 17.865 19.000 0.073 0.000 0.802 26 A HN -0.246 7.958 8.150 0.090 0.000 0.457 27 S N -2.770 112.989 115.700 0.099 0.000 2.359 27 S HA -0.310 4.182 4.470 0.038 0.000 0.224 27 S C 1.432 176.028 174.600 -0.007 0.000 1.035 27 S CA 2.822 61.043 58.200 0.036 0.000 1.018 27 S CB 0.017 63.222 63.200 0.009 0.000 0.876 27 S HN -0.573 7.651 8.310 0.083 0.135 0.448 28 K N -1.563 118.790 120.400 -0.078 0.000 2.209 28 K HA -0.248 3.965 4.320 -0.179 0.000 0.204 28 K C 0.361 176.748 176.600 -0.354 0.000 1.048 28 K CA 1.025 57.154 56.287 -0.264 0.000 0.940 28 K CB 0.131 32.370 32.500 -0.434 0.000 0.729 28 K HN -0.699 7.531 8.250 -0.035 0.000 0.451 29 Y N -3.394 116.903 120.300 -0.005 0.000 2.336 29 Y HA -0.141 4.409 4.550 -0.000 0.000 0.335 29 Y C -0.173 175.726 175.900 -0.002 0.000 1.046 29 Y CA 0.087 58.186 58.100 -0.002 0.000 1.198 29 Y CB 0.175 38.635 38.460 -0.001 0.000 1.182 29 Y HN -0.984 7.210 8.280 0.092 0.141 0.502 30 D N 2.071 122.543 120.400 0.120 0.000 2.317 30 D HA -0.156 4.516 4.640 0.053 0.000 0.211 30 D C 0.190 176.537 176.300 0.078 0.000 0.966 30 D CA 1.444 55.487 54.000 0.071 0.000 0.876 30 D CB 0.445 41.270 40.800 0.043 0.000 0.927 30 D HN 0.076 8.654 8.370 0.110 -0.142 0.519 31 A N -0.395 122.488 122.820 0.106 0.000 2.507 31 A HA -0.213 4.138 4.320 0.051 0.000 0.235 31 A C -0.605 177.010 177.584 0.052 0.000 1.070 31 A CA 0.520 52.598 52.037 0.067 0.000 0.768 31 A CB 0.511 19.545 19.000 0.057 0.000 1.011 31 A HN -0.741 7.612 8.150 0.157 -0.108 0.502 32 D N 2.126 122.546 120.400 0.033 0.000 2.522 32 D HA 0.140 4.797 4.640 0.029 0.000 0.218 32 D C -0.943 175.367 176.300 0.018 0.000 1.149 32 D CA -0.044 53.971 54.000 0.026 0.000 0.981 32 D CB -1.014 39.798 40.800 0.021 0.000 1.041 32 D HN -0.231 8.052 8.370 0.029 0.104 0.518 33 V N 1.313 121.235 119.914 0.014 0.000 2.432 33 V HA 0.332 4.695 4.120 0.003 -0.241 0.271 33 V C -1.451 174.644 176.094 0.002 0.000 1.046 33 V CA -2.239 60.061 62.300 0.001 0.000 0.945 33 V CB 0.153 31.962 31.823 -0.023 0.000 0.992 33 V HN -0.567 7.636 8.190 0.023 0.000 0.471 34 N N 6.234 124.939 118.700 0.009 0.000 2.272 34 N HA 0.408 5.302 4.740 0.006 -0.151 0.305 34 N C -1.721 173.800 175.510 0.019 0.000 1.103 34 N CA -1.297 51.760 53.050 0.012 0.000 0.791 34 N CB 3.898 42.396 38.487 0.018 0.000 1.356 34 N HN -0.263 8.126 8.380 0.014 0.000 0.486 35 L N 0.815 122.049 121.223 0.017 0.000 2.375 35 L HA 0.323 4.797 4.340 0.043 -0.109 0.268 35 L C -1.559 175.350 176.870 0.065 0.000 1.058 35 L CA -1.036 53.824 54.840 0.034 0.000 0.803 35 L CB 3.319 45.382 42.059 0.007 0.000 1.212 35 L HN 0.059 8.295 8.230 0.011 0.000 0.451 36 E N 1.087 121.346 120.200 0.098 0.000 2.210 36 E HA 0.352 4.925 4.350 0.094 -0.166 0.266 36 E C -1.715 175.002 176.600 0.196 0.000 0.883 36 E CA -1.818 54.648 56.400 0.110 0.000 0.761 36 E CB 3.399 33.144 29.700 0.076 0.000 1.156 36 E HN -0.290 8.065 8.360 0.107 0.070 0.412 37 Y N 6.718 127.027 120.300 0.014 0.000 2.376 37 Y HA 0.186 4.747 4.550 0.017 0.000 0.321 37 Y C -1.979 173.927 175.900 0.010 0.000 1.189 37 Y CA 0.802 58.910 58.100 0.014 0.000 1.069 37 Y CB 3.310 41.777 38.460 0.011 0.000 1.292 37 Y HN 0.049 8.422 8.280 0.154 0.000 0.430 38 N N 6.794 125.144 118.700 -0.584 0.000 2.747 38 N HA -0.366 4.140 4.740 -0.390 0.000 0.249 38 N C 0.062 175.491 175.510 -0.134 0.000 1.107 38 N CA 1.116 53.949 53.050 -0.361 0.000 0.707 38 N CB -0.413 37.926 38.487 -0.246 0.000 1.054 38 N HN 0.957 8.846 8.380 -0.818 0.000 0.555 39 G N -6.111 102.631 108.800 -0.097 0.000 2.221 39 G HA2 -0.448 3.494 3.960 -0.031 0.000 0.265 39 G HA3 -0.448 3.487 3.960 -0.043 0.000 0.265 39 G C -0.944 173.952 174.900 -0.007 0.000 1.041 39 G CA 0.615 45.691 45.100 -0.040 0.000 0.807 39 G HN 0.330 8.525 8.290 -0.121 0.023 0.502 40 K N 0.157 120.568 120.400 0.018 0.000 2.545 40 K HA 0.262 4.598 4.320 0.027 0.000 0.252 40 K C -1.447 175.187 176.600 0.056 0.000 0.948 40 K CA -1.137 55.175 56.287 0.040 0.000 0.827 40 K CB 2.483 35.018 32.500 0.058 0.000 1.128 40 K HN -0.618 7.513 8.250 0.020 0.131 0.429 41 T N 7.922 122.500 114.554 0.040 0.000 2.762 41 T HA 0.539 5.139 4.350 0.051 -0.219 0.303 41 T C -0.240 174.480 174.700 0.034 0.000 0.977 41 T CA -0.655 61.469 62.100 0.040 0.000 0.961 41 T CB 0.216 69.102 68.868 0.030 0.000 0.944 41 T HN 0.263 8.521 8.240 0.030 0.000 0.481 42 V N 4.644 124.580 119.914 0.036 0.000 2.630 42 V HA 0.289 4.422 4.120 0.022 0.000 0.305 42 V C -1.133 174.970 176.094 0.016 0.000 1.046 42 V CA -3.663 58.651 62.300 0.024 0.000 0.934 42 V CB 1.816 33.653 31.823 0.023 0.000 1.003 42 V HN -0.098 8.119 8.190 0.046 0.000 0.451 43 N N 2.590 121.297 118.700 0.011 0.000 2.483 43 N HA -0.196 4.806 4.740 0.010 -0.257 0.264 43 N C 0.991 176.502 175.510 0.001 0.000 1.197 43 N CA 0.100 53.155 53.050 0.008 0.000 0.927 43 N CB 0.456 38.948 38.487 0.009 0.000 1.065 43 N HN 0.267 8.654 8.380 0.012 0.000 0.461 44 L N 2.688 123.909 121.223 -0.003 0.000 2.189 44 L HA -0.168 4.157 4.340 -0.025 0.000 0.214 44 L C 0.812 177.676 176.870 -0.011 0.000 1.097 44 L CA 2.241 57.071 54.840 -0.016 0.000 0.764 44 L CB -0.073 41.973 42.059 -0.022 0.000 0.900 44 L HN -0.023 8.334 8.230 0.000 -0.127 0.436 45 K N -0.896 119.504 120.400 -0.000 0.000 3.165 45 K HA 0.060 4.379 4.320 -0.001 0.000 0.259 45 K C -1.318 175.281 176.600 -0.002 0.000 1.282 45 K CA -0.017 56.271 56.287 0.001 0.000 1.259 45 K CB -1.383 31.122 32.500 0.008 0.000 1.546 45 K HN -0.759 7.731 8.250 0.004 -0.238 0.384 46 S N -0.078 115.619 115.700 -0.006 0.000 2.312 46 S HA 0.201 4.668 4.470 -0.004 0.000 0.173 46 S C 0.161 174.754 174.600 -0.012 0.000 1.488 46 S CA -1.305 56.891 58.200 -0.006 0.000 1.239 46 S CB 0.588 63.787 63.200 -0.002 0.000 1.215 46 S HN -0.502 7.717 8.310 -0.011 0.084 0.438 47 I N 5.851 126.413 120.570 -0.013 0.000 2.252 47 I HA -0.371 3.784 4.170 -0.024 0.000 0.245 47 I C 1.298 177.405 176.117 -0.016 0.000 1.102 47 I CA 3.412 64.701 61.300 -0.018 0.000 1.385 47 I CB 0.178 38.169 38.000 -0.016 0.000 1.064 47 I HN 0.365 8.569 8.210 -0.010 0.000 0.414 48 M N -1.160 118.434 119.600 -0.010 0.000 2.349 48 M HA -0.122 4.353 4.480 -0.009 0.000 0.266 48 M C 1.523 177.820 176.300 -0.005 0.000 1.076 48 M CA 2.449 57.745 55.300 -0.008 0.000 1.126 48 M CB -0.402 32.195 32.600 -0.004 0.000 1.392 48 M HN -0.268 8.017 8.290 -0.008 0.000 0.440 49 G N -2.121 106.676 108.800 -0.004 0.000 2.430 49 G HA2 -0.192 3.771 3.960 0.005 0.000 0.216 49 G HA3 -0.192 3.770 3.960 0.004 0.000 0.216 49 G C 0.987 175.887 174.900 -0.000 0.000 1.146 49 G CA 1.598 46.699 45.100 0.002 0.000 0.793 49 G HN -0.324 7.840 8.290 -0.005 0.123 0.537 50 V N 1.418 121.325 119.914 -0.012 0.000 2.667 50 V HA -0.291 3.817 4.120 -0.020 0.000 0.252 50 V C 1.677 177.751 176.094 -0.033 0.000 1.065 50 V CA 1.843 64.126 62.300 -0.028 0.000 1.083 50 V CB -0.963 30.831 31.823 -0.048 0.000 0.692 50 V HN -0.456 7.725 8.190 -0.015 0.000 0.468 51 V N -1.446 118.454 119.914 -0.023 0.000 2.490 51 V HA -0.419 3.683 4.120 -0.031 0.000 0.250 51 V C 0.814 176.904 176.094 -0.006 0.000 1.061 51 V CA 3.833 66.121 62.300 -0.020 0.000 1.064 51 V CB -0.554 31.261 31.823 -0.014 0.000 0.670 51 V HN -0.730 7.332 8.190 -0.019 0.117 0.461 52 S N -2.371 113.332 115.700 0.005 0.000 2.399 52 S HA -0.241 4.240 4.470 0.017 0.000 0.231 52 S C 1.441 176.065 174.600 0.039 0.000 1.022 52 S CA 2.250 60.462 58.200 0.020 0.000 0.983 52 S CB 0.031 63.245 63.200 0.023 0.000 0.803 52 S HN -0.565 7.730 8.310 0.003 0.017 0.480 53 L N 0.253 121.501 121.223 0.042 0.000 2.044 53 L HA -0.100 4.337 4.340 0.162 0.000 0.205 53 L C 0.966 177.875 176.870 0.065 0.000 1.075 53 L CA 0.763 55.663 54.840 0.101 0.000 0.747 53 L CB 0.515 42.623 42.059 0.083 0.000 0.903 53 L HN -0.768 7.343 8.230 0.019 0.130 0.435 54 G N -0.947 107.838 108.800 -0.025 0.000 2.370 54 G HA2 -0.355 3.573 3.960 -0.052 0.000 0.295 54 G HA3 -0.355 3.609 3.960 0.008 0.000 0.295 54 G C -0.180 174.668 174.900 -0.086 0.000 1.045 54 G CA 0.211 45.290 45.100 -0.035 0.000 1.199 54 G HN -0.676 7.588 8.290 -0.043 0.000 0.513 55 I N -0.360 120.045 120.570 -0.275 0.000 2.720 55 I HA -0.196 3.684 4.170 -0.482 0.000 0.287 55 I C -0.314 175.702 176.117 -0.170 0.000 1.090 55 I CA -0.044 60.983 61.300 -0.455 0.000 1.384 55 I CB 0.554 38.097 38.000 -0.761 0.000 1.420 55 I HN -0.226 7.819 8.210 -0.275 0.000 0.575 56 A N 4.386 127.162 122.820 -0.075 0.000 2.548 56 A HA 0.420 4.718 4.320 -0.037 0.000 0.282 56 A C -1.781 175.806 177.584 0.005 0.000 1.288 56 A CA -1.609 50.418 52.037 -0.018 0.000 0.748 56 A CB 2.633 21.645 19.000 0.020 0.000 1.339 56 A HN 0.157 8.286 8.150 -0.035 0.000 0.475 57 K N -0.559 119.850 120.400 0.015 0.000 2.218 57 K HA -0.225 4.107 4.320 0.020 0.000 0.276 57 K C 0.916 177.541 176.600 0.041 0.000 1.022 57 K CA -0.289 56.012 56.287 0.023 0.000 0.946 57 K CB -0.089 32.421 32.500 0.016 0.000 1.000 57 K HN 0.104 8.362 8.250 0.012 0.000 0.468 58 G N 3.389 112.217 108.800 0.047 0.000 2.255 58 G HA2 -0.439 3.548 3.960 0.045 0.000 0.239 58 G HA3 -0.439 3.548 3.960 0.045 0.000 0.239 58 G C -1.764 173.184 174.900 0.080 0.000 1.083 58 G CA 0.038 45.170 45.100 0.053 0.000 0.826 58 G HN 0.295 8.611 8.290 0.043 0.000 0.493 59 A N -1.475 121.410 122.820 0.108 0.000 2.524 59 A HA 0.463 4.870 4.320 0.144 0.000 0.286 59 A C -2.555 175.132 177.584 0.172 0.000 1.203 59 A CA -1.335 50.811 52.037 0.181 0.000 0.736 59 A CB 2.424 21.632 19.000 0.347 0.000 1.322 59 A HN -0.692 7.512 8.150 0.091 0.000 0.424 60 E N -2.343 117.986 120.200 0.215 0.000 2.343 60 E HA 0.650 5.089 4.350 0.148 0.000 0.270 60 E C -1.540 175.210 176.600 0.249 0.000 0.895 60 E CA -0.830 55.671 56.400 0.168 0.000 0.767 60 E CB 4.021 33.775 29.700 0.089 0.000 1.248 60 E HN 0.093 8.606 8.360 0.255 0.000 0.440 61 I N -4.370 116.327 120.570 0.211 0.000 2.722 61 I HA 0.870 5.391 4.170 0.270 -0.189 0.295 61 I C -1.736 174.493 176.117 0.188 0.000 1.161 61 I CA -2.217 59.219 61.300 0.227 0.000 1.032 61 I CB 3.898 42.013 38.000 0.192 0.000 1.244 61 I HN 0.178 8.497 8.210 0.181 0.000 0.421 62 T N 5.396 120.042 114.554 0.154 0.000 2.791 62 T HA 0.330 4.768 4.350 0.147 0.000 0.288 62 T C -0.857 173.922 174.700 0.132 0.000 0.999 62 T CA -0.780 61.399 62.100 0.131 0.000 0.952 62 T CB 0.757 69.672 68.868 0.079 0.000 0.938 62 T HN -0.028 8.302 8.240 0.149 0.000 0.444 63 I N 7.472 128.150 120.570 0.180 0.000 2.577 63 I HA 0.547 4.985 4.170 0.083 -0.219 0.305 63 I C -0.723 175.455 176.117 0.101 0.000 0.986 63 I CA -1.256 60.123 61.300 0.133 0.000 1.189 63 I CB 2.757 40.856 38.000 0.164 0.000 1.355 63 I HN 0.023 8.383 8.210 0.250 0.000 0.476 64 S N 3.302 119.038 115.700 0.060 0.000 2.706 64 S HA 0.417 5.024 4.470 0.046 -0.109 0.270 64 S C -1.245 173.369 174.600 0.023 0.000 1.163 64 S CA -0.797 57.428 58.200 0.041 0.000 1.042 64 S CB 2.193 65.413 63.200 0.033 0.000 1.079 64 S HN 0.051 8.388 8.310 0.045 0.000 0.474 65 A N 5.622 128.450 122.820 0.014 0.000 2.328 65 A HA 0.163 4.482 4.320 -0.001 0.000 0.284 65 A C -0.782 176.806 177.584 0.006 0.000 1.160 65 A CA -0.896 51.141 52.037 -0.001 0.000 0.818 65 A CB 0.633 19.618 19.000 -0.025 0.000 1.087 65 A HN -0.045 8.116 8.150 0.019 0.000 0.504 66 S N 4.738 120.444 115.700 0.011 0.000 2.652 66 S HA 0.489 5.222 4.470 0.012 -0.256 0.252 66 S C -0.754 173.856 174.600 0.018 0.000 1.219 66 S CA -0.491 57.718 58.200 0.014 0.000 1.151 66 S CB 1.444 64.653 63.200 0.013 0.000 1.080 66 S HN -0.404 7.802 8.310 0.012 0.111 0.481 67 G N 4.710 113.522 108.800 0.020 0.000 2.539 67 G HA2 -0.064 3.910 3.960 0.022 0.000 0.138 67 G HA3 -0.064 3.915 3.960 0.032 0.000 0.138 67 G C -1.493 173.424 174.900 0.028 0.000 1.148 67 G CA 0.749 45.865 45.100 0.026 0.000 1.057 67 G HN -0.625 7.817 8.290 0.018 -0.141 0.511 68 A N -0.555 122.287 122.820 0.037 0.000 1.849 68 A HA 0.135 4.473 4.320 0.030 0.000 0.214 68 A C 0.719 178.331 177.584 0.047 0.000 1.269 68 A CA 1.965 54.024 52.037 0.038 0.000 0.605 68 A CB 0.286 19.310 19.000 0.040 0.000 0.937 68 A HN 0.150 8.325 8.150 0.042 0.000 0.461 69 D N -0.874 119.570 120.400 0.073 0.000 3.134 69 D HA -0.042 4.676 4.640 0.067 -0.039 0.248 69 D C -0.035 176.300 176.300 0.059 0.000 1.273 69 D CA -0.468 53.587 54.000 0.091 0.000 0.904 69 D CB -2.318 38.585 40.800 0.172 0.000 1.089 69 D HN 0.366 8.786 8.370 0.085 0.000 0.478 70 E N -0.580 119.635 120.200 0.026 0.000 2.153 70 E HA -0.453 3.888 4.350 -0.015 0.000 0.194 70 E C 1.525 178.098 176.600 -0.046 0.000 0.988 70 E CA 2.754 59.149 56.400 -0.009 0.000 0.811 70 E CB -0.553 29.149 29.700 0.002 0.000 0.746 70 E HN -0.375 7.914 8.360 0.030 0.089 0.466 71 N N 0.062 118.746 118.700 -0.027 0.000 2.216 71 N HA -0.188 4.532 4.740 -0.035 0.000 0.183 71 N C 1.297 176.761 175.510 -0.077 0.000 1.017 71 N CA 2.882 55.911 53.050 -0.036 0.000 0.861 71 N CB -0.077 38.405 38.487 -0.008 0.000 0.986 71 N HN 0.286 8.643 8.380 -0.003 0.022 0.428 72 D N -0.813 119.545 120.400 -0.071 0.000 2.224 72 D HA -0.120 4.699 4.640 -0.040 -0.202 0.205 72 D C 1.279 177.199 176.300 -0.632 0.000 0.965 72 D CA 3.230 57.170 54.000 -0.099 0.000 0.852 72 D CB -0.332 40.579 40.800 0.186 0.000 0.947 72 D HN 0.109 8.378 8.370 -0.016 0.091 0.494 73 A N -0.583 121.767 122.820 -0.784 0.000 1.874 73 A HA -0.151 2.608 4.320 -2.603 0.000 0.214 73 A C 1.367 178.632 177.584 -0.532 0.000 1.189 73 A CA 3.055 54.382 52.037 -1.184 0.000 0.615 73 A CB -0.211 18.458 19.000 -0.552 0.000 0.830 73 A HN -0.540 7.252 8.150 -0.392 0.124 0.443 74 L N -3.729 117.341 121.223 -0.256 0.000 2.046 74 L HA -0.383 3.921 4.340 -0.060 0.000 0.208 74 L C 1.551 178.413 176.870 -0.013 0.000 1.077 74 L CA 3.396 58.194 54.840 -0.069 0.000 0.747 74 L CB -0.781 41.292 42.059 0.023 0.000 0.896 74 L HN -0.712 7.384 8.230 -0.223 0.000 0.432 75 N N -2.026 116.638 118.700 -0.059 0.000 2.331 75 N HA -0.259 4.528 4.740 0.079 0.000 0.180 75 N C 1.369 176.867 175.510 -0.020 0.000 1.019 75 N CA 2.396 55.448 53.050 0.003 0.000 0.881 75 N CB -0.112 38.373 38.487 -0.003 0.000 0.972 75 N HN -0.577 7.735 8.380 -0.113 0.000 0.435 76 A N 1.190 123.934 122.820 -0.126 0.000 1.845 76 A HA -0.264 4.086 4.320 0.051 0.000 0.215 76 A C 1.975 179.544 177.584 -0.025 0.000 1.195 76 A CA 2.820 54.833 52.037 -0.039 0.000 0.616 76 A CB -0.403 18.550 19.000 -0.077 0.000 0.832 76 A HN -0.726 7.131 8.150 -0.273 0.130 0.443 77 L N -2.646 118.518 121.223 -0.098 0.000 2.191 77 L HA -0.349 3.938 4.340 -0.088 0.000 0.212 77 L C 2.162 178.946 176.870 -0.144 0.000 1.103 77 L CA 3.039 57.796 54.840 -0.139 0.000 0.769 77 L CB -0.689 41.223 42.059 -0.245 0.000 0.908 77 L HN -0.435 7.695 8.230 -0.166 0.000 0.438 78 E N 0.076 120.258 120.200 -0.030 0.000 2.017 78 E HA -0.450 4.066 4.350 0.277 0.000 0.193 78 E C 2.038 178.706 176.600 0.115 0.000 0.997 78 E CA 3.526 60.043 56.400 0.195 0.000 0.804 78 E CB -0.160 29.751 29.700 0.352 0.000 0.757 78 E HN -0.511 7.731 8.360 -0.006 0.114 0.448 79 E N -3.433 116.811 120.200 0.072 0.000 2.209 79 E HA -0.316 4.070 4.350 0.061 0.000 0.196 79 E C 2.518 179.138 176.600 0.034 0.000 0.993 79 E CA 2.615 59.047 56.400 0.053 0.000 0.819 79 E CB -0.640 29.088 29.700 0.046 0.000 0.745 79 E HN -0.356 8.043 8.360 0.064 0.000 0.477 80 T N 2.195 116.757 114.554 0.014 0.000 2.904 80 T HA -0.202 4.152 4.350 0.007 0.000 0.267 80 T C 1.494 176.189 174.700 -0.008 0.000 1.059 80 T CA 4.354 66.452 62.100 -0.003 0.000 1.137 80 T CB -0.376 68.479 68.868 -0.022 0.000 0.879 80 T HN -0.676 7.433 8.240 0.006 0.135 0.467 81 M N -0.077 119.516 119.600 -0.012 0.000 2.319 81 M HA -0.337 4.133 4.480 -0.018 0.000 0.265 81 M C 1.633 177.956 176.300 0.038 0.000 1.068 81 M CA 3.149 58.451 55.300 0.004 0.000 1.118 81 M CB -0.477 32.134 32.600 0.019 0.000 1.395 81 M HN -0.347 7.817 8.290 -0.017 0.116 0.435 82 K N -2.327 118.103 120.400 0.050 0.000 2.314 82 K HA -0.081 4.268 4.320 0.047 0.000 0.198 82 K C 1.835 178.452 176.600 0.028 0.000 1.045 82 K CA 2.187 58.501 56.287 0.045 0.000 0.988 82 K CB 0.067 32.598 32.500 0.052 0.000 0.783 82 K HN -0.476 7.681 8.250 0.054 0.125 0.484 83 S N -0.041 115.672 115.700 0.022 0.000 2.345 83 S HA -0.201 4.279 4.470 0.016 0.000 0.220 83 S C 1.564 176.170 174.600 0.011 0.000 1.031 83 S CA 2.768 60.977 58.200 0.015 0.000 0.996 83 S CB 0.385 63.592 63.200 0.012 0.000 0.882 83 S HN -0.309 7.883 8.310 0.023 0.132 0.445 84 E N 0.100 120.304 120.200 0.007 0.000 2.127 84 E HA 0.067 4.419 4.350 0.004 0.000 0.191 84 E C 0.208 176.812 176.600 0.007 0.000 0.964 84 E CA 0.142 56.544 56.400 0.004 0.000 0.832 84 E CB 1.187 30.886 29.700 -0.003 0.000 0.790 84 E HN -0.672 7.692 8.360 0.006 0.000 0.465 85 G N -1.989 106.817 108.800 0.011 0.000 2.337 85 G HA2 -0.261 3.776 3.960 0.025 0.000 0.134 85 G HA3 -0.261 3.708 3.960 0.014 0.000 0.134 85 G C -0.678 174.230 174.900 0.014 0.000 1.052 85 G CA -0.167 44.944 45.100 0.017 0.000 0.737 85 G HN -0.390 7.906 8.290 0.011 0.000 0.485 86 L N -1.433 119.795 121.223 0.009 0.000 2.209 86 L HA -0.026 4.311 4.340 -0.005 0.000 0.207 86 L C -1.104 175.777 176.870 0.019 0.000 1.094 86 L CA 0.621 55.461 54.840 -0.001 0.000 0.790 86 L CB 0.535 42.578 42.059 -0.026 0.000 0.932 86 L HN -0.437 7.798 8.230 0.008 0.000 0.447 87 G N -7.008 101.823 108.800 0.051 0.000 2.523 87 G HA2 0.267 4.317 3.960 0.080 0.000 0.291 87 G HA3 0.267 4.348 3.960 0.125 -0.046 0.291 87 G C -2.817 172.177 174.900 0.156 0.000 1.450 87 G CA 0.082 45.244 45.100 0.102 0.000 0.790 87 G HN -0.890 7.430 8.290 0.050 0.000 0.496 88 E N 0.000 120.295 120.200 0.158 0.000 2.725 88 E HA 0.000 4.446 4.350 0.160 0.000 0.291 88 E CA 0.000 56.471 56.400 0.118 0.000 0.976 88 E CB 0.000 29.731 29.700 0.052 0.000 0.812 88 E HN 0.000 8.442 8.360 0.137 0.000 0.440