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 1kx2_1_A DATA FIRST_RESID -3 DATA SEQUENCE ADLXQDAEAI YNKACTVCHS MGVAGAPKSH NTADWEPRLA KGVDNLVKSV DATA SEQUENCE KTGLNAMPPG GMCTDCTDED YKAAIEFMSK AK 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 -3 A HA 0.000 4.301 4.320 -0.032 0.000 0.244 -3 A C 0.000 177.565 177.584 -0.031 0.000 1.274 -3 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 -3 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 -2 D N 0.409 120.785 120.400 -0.039 0.000 2.931 -2 D HA 0.287 4.912 4.640 -0.025 0.000 0.215 -2 D C -1.968 174.309 176.300 -0.039 0.000 1.297 -2 D CA 0.163 54.142 54.000 -0.036 0.000 0.892 -2 D CB 2.099 42.874 40.800 -0.042 0.000 1.642 -2 D HN -0.036 8.304 8.370 -0.050 0.000 0.560 2 D N -1.117 119.273 120.400 -0.016 0.000 2.891 2 D HA 0.166 4.814 4.640 0.014 0.000 0.224 2 D C -0.669 175.611 176.300 -0.033 0.000 1.321 2 D CA -0.032 53.959 54.000 -0.014 0.000 0.929 2 D CB 2.142 42.925 40.800 -0.029 0.000 1.551 2 D HN -0.429 7.924 8.370 -0.029 0.000 0.574 3 A N 8.137 130.964 122.820 0.011 0.000 1.940 3 A HA -0.394 3.941 4.320 0.024 0.000 0.221 3 A C 1.181 178.724 177.584 -0.069 0.000 1.190 3 A CA 3.169 55.222 52.037 0.027 0.000 0.647 3 A CB -0.102 18.974 19.000 0.127 0.000 0.821 3 A HN 0.574 8.750 8.150 0.044 0.000 0.457 4 E N -1.500 118.589 120.200 -0.186 0.000 2.058 4 E HA -0.485 3.431 4.350 -0.723 0.000 0.194 4 E C 1.798 178.100 176.600 -0.497 0.000 0.997 4 E CA 3.522 59.634 56.400 -0.479 0.000 0.801 4 E CB -0.159 29.323 29.700 -0.363 0.000 0.746 4 E HN 0.467 9.205 8.360 -0.070 -0.420 0.450 5 A N -0.933 121.713 122.820 -0.288 0.000 1.930 5 A HA -0.183 3.954 4.320 -0.305 0.000 0.217 5 A C 2.485 179.904 177.584 -0.275 0.000 1.175 5 A CA 2.856 54.735 52.037 -0.264 0.000 0.627 5 A CB -0.920 17.989 19.000 -0.152 0.000 0.815 5 A HN -0.661 7.425 8.150 -0.188 -0.048 0.443 6 I N -0.551 119.891 120.570 -0.215 0.000 2.163 6 I HA -0.398 3.677 4.170 -0.158 0.000 0.240 6 I C 2.010 178.000 176.117 -0.212 0.000 1.081 6 I CA 3.462 64.658 61.300 -0.173 0.000 1.353 6 I CB -0.720 37.212 38.000 -0.113 0.000 1.054 6 I HN 0.385 8.387 8.210 -0.171 0.106 0.407 7 Y N -0.665 119.517 120.300 -0.196 0.000 2.242 7 Y HA -0.206 4.255 4.550 -0.148 0.000 0.291 7 Y C 1.486 177.295 175.900 -0.153 0.000 1.137 7 Y CA 1.865 59.859 58.100 -0.176 0.000 1.181 7 Y CB -0.529 37.825 38.460 -0.177 0.000 0.989 7 Y HN 0.229 8.411 8.280 -0.162 0.000 0.527 8 N N -1.478 116.416 118.700 -1.344 0.000 2.309 8 N HA -0.287 3.869 4.740 -0.974 0.000 0.182 8 N C 0.993 176.250 175.510 -0.422 0.000 1.018 8 N CA 2.370 54.834 53.050 -0.977 0.000 0.876 8 N CB 0.234 38.178 38.487 -0.904 0.000 0.972 8 N HN 0.058 7.497 8.380 -1.391 0.106 0.434 9 K N -2.287 117.921 120.400 -0.321 0.000 2.284 9 K HA -0.043 4.185 4.320 -0.155 0.000 0.198 9 K C 0.792 177.316 176.600 -0.127 0.000 1.048 9 K CA 1.578 57.755 56.287 -0.183 0.000 0.987 9 K CB 0.493 32.900 32.500 -0.155 0.000 0.800 9 K HN -0.206 7.833 8.250 -0.352 0.000 0.486 10 A N -1.182 121.561 122.820 -0.129 0.000 1.997 10 A HA 0.266 4.553 4.320 -0.054 0.000 0.214 10 A C 0.576 178.153 177.584 -0.013 0.000 1.458 10 A CA 1.250 53.245 52.037 -0.071 0.000 0.692 10 A CB 0.808 19.751 19.000 -0.094 0.000 1.145 10 A HN 0.024 7.972 8.150 -0.185 0.091 0.515 11 C N -2.339 116.966 119.300 0.008 0.000 2.842 11 C HA -0.014 4.523 4.460 0.128 0.000 0.472 11 C C -0.101 174.993 174.990 0.174 0.000 1.272 11 C CA -0.478 58.592 59.018 0.086 0.000 1.549 11 C CB -3.472 24.273 27.740 0.008 0.000 1.870 11 C HN -0.223 7.919 8.230 -0.024 0.074 0.613 12 T N 0.892 115.513 114.554 0.112 0.000 2.980 12 T HA 0.172 4.608 4.350 0.143 0.000 0.252 12 T C 0.870 175.622 174.700 0.086 0.000 0.962 12 T CA 1.833 63.986 62.100 0.088 0.000 0.932 12 T CB 1.229 70.083 68.868 -0.023 0.000 1.188 12 T HN -0.118 8.039 8.240 0.064 0.121 0.500 13 V N 1.578 121.536 119.914 0.074 0.000 2.323 13 V HA -0.224 3.917 4.120 0.035 0.000 0.244 13 V C 1.215 177.344 176.094 0.059 0.000 1.041 13 V CA 3.017 65.348 62.300 0.051 0.000 1.025 13 V CB -0.200 31.644 31.823 0.035 0.000 0.656 13 V HN -0.467 7.771 8.190 0.081 0.000 0.451 14 C N -3.473 115.877 119.300 0.083 0.000 2.543 14 C HA 0.055 4.516 4.460 0.002 0.000 0.289 14 C C 1.787 176.804 174.990 0.045 0.000 1.368 14 C CA 1.884 60.918 59.018 0.026 0.000 1.778 14 C CB 0.421 28.147 27.740 -0.023 0.000 2.155 14 C HN 0.144 8.446 8.230 0.120 0.000 0.529 15 H N -0.254 118.866 119.070 0.083 0.000 2.502 15 H HA -0.074 4.545 4.556 0.105 0.000 0.283 15 H C 1.706 177.122 175.328 0.147 0.000 1.015 15 H CA 3.353 59.473 56.048 0.120 0.000 1.298 15 H CB 0.185 30.038 29.762 0.151 0.000 1.411 15 H HN 0.115 8.606 8.280 0.352 0.000 0.556 16 S N -1.223 114.624 115.700 0.245 0.000 2.355 16 S HA -0.258 4.345 4.470 0.221 0.000 0.222 16 S C 1.174 175.865 174.600 0.152 0.000 1.031 16 S CA 2.669 60.983 58.200 0.191 0.000 0.993 16 S CB 0.079 63.362 63.200 0.138 0.000 0.859 16 S HN -0.541 7.862 8.310 0.220 0.039 0.453 17 M N -1.890 117.778 119.600 0.113 0.000 2.534 17 M HA 0.030 4.565 4.480 0.092 0.000 0.263 17 M C -0.045 176.299 176.300 0.073 0.000 1.152 17 M CA -0.301 55.049 55.300 0.085 0.000 1.145 17 M CB 1.840 34.474 32.600 0.057 0.000 1.333 17 M HN -0.623 7.730 8.290 0.105 0.000 0.477 18 G N -0.084 108.751 108.800 0.059 0.000 2.356 18 G HA2 -0.324 3.791 3.960 -0.018 0.000 0.233 18 G HA3 -0.324 3.653 3.960 0.027 0.000 0.233 18 G C -1.096 173.797 174.900 -0.012 0.000 1.105 18 G CA -0.275 44.834 45.100 0.014 0.000 0.861 18 G HN -0.008 8.323 8.290 0.069 0.000 0.493 19 V N 0.639 120.543 119.914 -0.016 0.000 2.953 19 V HA -0.011 4.102 4.120 -0.012 0.000 0.304 19 V C 1.060 177.127 176.094 -0.046 0.000 1.073 19 V CA 0.179 62.468 62.300 -0.019 0.000 1.064 19 V CB -0.084 31.736 31.823 -0.004 0.000 1.047 19 V HN 0.045 8.118 8.190 -0.010 0.111 0.478 20 A N 4.601 127.400 122.820 -0.035 0.000 2.816 20 A HA -0.301 4.002 4.320 -0.029 0.000 0.270 20 A C 0.343 177.894 177.584 -0.056 0.000 1.413 20 A CA 0.943 52.956 52.037 -0.041 0.000 0.866 20 A CB -1.706 17.269 19.000 -0.042 0.000 1.032 20 A HN 0.671 8.808 8.150 -0.022 0.000 0.642 21 G N -4.112 104.656 108.800 -0.054 0.000 2.153 21 G HA2 -0.390 3.544 3.960 -0.043 0.000 0.252 21 G HA3 -0.390 3.539 3.960 -0.050 0.000 0.252 21 G C 0.060 174.900 174.900 -0.099 0.000 0.994 21 G CA -0.005 45.060 45.100 -0.058 0.000 0.698 21 G HN -0.032 8.180 8.290 -0.043 0.052 0.521 22 A N 1.364 124.090 122.820 -0.157 0.000 2.477 22 A HA 0.051 4.184 4.320 -0.311 0.000 0.246 22 A C -2.029 175.428 177.584 -0.212 0.000 1.078 22 A CA -1.574 50.274 52.037 -0.316 0.000 0.770 22 A CB 0.038 18.693 19.000 -0.575 0.000 1.011 22 A HN -0.056 7.847 8.150 -0.133 0.167 0.494 23 P HA 0.091 4.555 4.420 -0.001 -0.044 0.275 23 P C -0.953 176.453 177.300 0.177 0.000 1.228 23 P CA -0.823 62.268 63.100 -0.015 0.000 0.786 23 P CB 0.821 32.482 31.700 -0.066 0.000 0.927 24 K N 1.697 122.238 120.400 0.236 0.000 2.319 24 K HA 0.057 4.722 4.320 0.316 -0.156 0.265 24 K C 2.503 179.460 176.600 0.596 0.000 1.000 24 K CA 0.202 56.703 56.287 0.356 0.000 0.943 24 K CB 0.588 33.251 32.500 0.270 0.000 0.950 24 K HN 0.089 8.687 8.250 0.175 -0.243 0.485 25 S N 1.880 117.891 115.700 0.518 0.000 2.383 25 S HA -0.305 4.495 4.470 0.550 0.000 0.229 25 S C -0.246 174.521 174.600 0.279 0.000 1.030 25 S CA 2.837 61.300 58.200 0.438 0.000 1.002 25 S CB 0.220 63.567 63.200 0.245 0.000 0.829 25 S HN 0.041 8.608 8.310 0.428 0.000 0.467 26 H N -2.916 116.199 119.070 0.075 0.000 2.380 26 H HA 0.255 4.575 4.556 -0.394 0.000 0.231 26 H C -2.100 173.226 175.328 -0.003 0.000 1.415 26 H CA -2.259 53.717 56.048 -0.120 0.000 1.433 26 H CB 0.197 29.885 29.762 -0.124 0.000 1.544 26 H HN -0.192 8.429 8.280 0.569 0.000 0.503 27 N N 0.659 119.382 118.700 0.038 0.000 2.471 27 N HA 0.110 4.811 4.740 -0.064 0.000 0.288 27 N C -0.396 175.168 175.510 0.089 0.000 1.220 27 N CA -1.166 51.942 53.050 0.096 0.000 0.893 27 N CB 2.611 41.285 38.487 0.310 0.000 1.256 27 N HN -0.084 8.337 8.380 0.069 0.000 0.534 28 T N -0.446 114.157 114.554 0.082 0.000 3.038 28 T HA 0.026 4.431 4.350 0.092 0.000 0.244 28 T C 0.673 175.464 174.700 0.152 0.000 1.016 28 T CA 2.784 64.941 62.100 0.095 0.000 1.098 28 T CB 0.473 69.353 68.868 0.021 0.000 0.954 28 T HN 0.247 8.514 8.240 0.046 0.000 0.469 29 A N 0.877 123.766 122.820 0.116 0.000 2.067 29 A HA 0.059 4.636 4.320 0.072 -0.214 0.217 29 A C 0.825 178.461 177.584 0.087 0.000 1.156 29 A CA 1.973 54.060 52.037 0.084 0.000 0.683 29 A CB -1.003 18.025 19.000 0.048 0.000 0.808 29 A HN 0.010 8.212 8.150 0.087 0.000 0.455 30 D N -3.318 117.160 120.400 0.131 0.000 2.249 30 D HA -0.022 4.608 4.640 -0.015 0.000 0.205 30 D C -0.095 176.151 176.300 -0.090 0.000 0.962 30 D CA 1.230 55.249 54.000 0.031 0.000 0.860 30 D CB 0.033 40.883 40.800 0.083 0.000 0.955 30 D HN 0.032 8.488 8.370 0.204 0.037 0.505 31 W N -2.632 118.675 121.300 0.013 0.000 2.683 31 W HA 0.065 4.738 4.660 0.021 0.000 0.267 31 W C 1.804 178.328 176.519 0.008 0.000 1.243 31 W CA 1.666 59.019 57.345 0.013 0.000 1.380 31 W CB 0.891 30.356 29.460 0.008 0.000 1.063 31 W HN -0.979 7.313 8.180 0.422 0.141 0.599 32 E N 0.220 120.530 120.200 0.184 0.000 2.055 32 E HA -0.382 4.031 4.350 0.104 0.000 0.209 32 E C -1.319 175.316 176.600 0.059 0.000 1.036 32 E CA 4.716 61.176 56.400 0.101 0.000 0.849 32 E CB -1.701 28.043 29.700 0.073 0.000 0.767 32 E HN 0.122 8.501 8.360 0.208 0.106 0.461 33 P HA 0.002 4.429 4.420 0.012 0.000 0.259 33 P C -1.079 176.215 177.300 -0.010 0.000 1.480 33 P CA 0.851 63.955 63.100 0.006 0.000 0.842 33 P CB -0.566 31.131 31.700 -0.005 0.000 1.513 34 R N -2.650 117.850 120.500 0.001 0.000 2.493 34 R HA 0.205 4.532 4.340 -0.020 0.000 0.177 34 R C 1.884 178.203 176.300 0.032 0.000 0.861 34 R CA 0.023 56.117 56.100 -0.010 0.000 1.083 34 R CB 0.497 30.751 30.300 -0.076 0.000 1.328 34 R HN -0.090 8.065 8.270 0.032 0.134 0.615 35 L N 1.464 122.731 121.223 0.074 0.000 2.447 35 L HA -0.080 4.490 4.340 0.083 -0.180 0.225 35 L C 1.736 178.636 176.870 0.051 0.000 1.148 35 L CA 2.270 57.159 54.840 0.082 0.000 0.808 35 L CB -0.145 41.981 42.059 0.112 0.000 0.928 35 L HN 0.387 8.676 8.230 0.098 0.000 0.448 36 A N -2.617 120.225 122.820 0.038 0.000 2.021 36 A HA -0.157 4.179 4.320 0.026 0.000 0.216 36 A C 0.952 178.547 177.584 0.019 0.000 1.163 36 A CA 2.052 54.105 52.037 0.026 0.000 0.676 36 A CB -0.395 18.617 19.000 0.020 0.000 0.818 36 A HN -0.273 7.865 8.150 0.035 0.033 0.453 37 K N -3.404 117.007 120.400 0.018 0.000 2.078 37 K HA 0.063 4.389 4.320 0.011 0.000 0.203 37 K C 0.757 177.368 176.600 0.018 0.000 1.043 37 K CA 0.729 57.024 56.287 0.014 0.000 0.960 37 K CB 1.153 33.657 32.500 0.008 0.000 0.761 37 K HN -0.107 8.007 8.250 0.021 0.148 0.448 38 G N -4.704 104.111 108.800 0.026 0.000 2.579 38 G HA2 -0.030 3.951 3.960 0.034 0.000 0.080 38 G HA3 -0.030 3.946 3.960 0.026 0.000 0.080 38 G C -1.980 172.947 174.900 0.046 0.000 1.040 38 G CA 0.601 45.720 45.100 0.032 0.000 1.118 38 G HN -0.249 8.057 8.290 0.028 0.000 0.485 39 V N -0.243 119.697 119.914 0.044 0.000 3.278 39 V HA 0.331 4.497 4.120 0.076 0.000 0.215 39 V C -0.402 175.720 176.094 0.047 0.000 1.287 39 V CA 0.432 62.768 62.300 0.060 0.000 1.302 39 V CB 0.921 32.784 31.823 0.066 0.000 1.228 39 V HN 0.140 8.350 8.190 0.034 0.000 0.523 40 D N 0.688 121.107 120.400 0.032 0.000 2.368 40 D HA -0.145 4.508 4.640 0.021 0.000 0.250 40 D C -0.017 176.286 176.300 0.004 0.000 1.142 40 D CA 1.722 55.731 54.000 0.015 0.000 0.925 40 D CB -1.208 39.595 40.800 0.005 0.000 0.896 40 D HN 0.493 8.882 8.370 0.031 0.000 0.525 41 N N -1.413 117.293 118.700 0.010 0.000 2.409 41 N HA -0.031 4.707 4.740 -0.003 0.000 0.174 41 N C 0.774 176.287 175.510 0.004 0.000 1.037 41 N CA 1.650 54.702 53.050 0.003 0.000 0.898 41 N CB 0.790 39.279 38.487 0.003 0.000 1.010 41 N HN -0.322 7.925 8.380 0.019 0.145 0.445 42 L N -0.046 121.185 121.223 0.014 0.000 2.221 42 L HA 0.186 4.529 4.340 0.005 0.000 0.202 42 L C 1.566 178.467 176.870 0.052 0.000 1.074 42 L CA 0.760 55.609 54.840 0.016 0.000 0.795 42 L CB -0.580 41.476 42.059 -0.004 0.000 0.960 42 L HN 0.075 8.319 8.230 0.023 0.000 0.458 43 V N -0.267 119.690 119.914 0.072 0.000 2.428 43 V HA -0.632 3.635 4.120 0.246 0.000 0.255 43 V C 1.106 177.211 176.094 0.019 0.000 1.080 43 V CA 4.016 66.374 62.300 0.096 0.000 1.083 43 V CB -0.543 31.297 31.823 0.028 0.000 0.665 43 V HN -0.635 7.591 8.190 0.061 0.000 0.461 44 K N -2.508 117.887 120.400 -0.008 0.000 2.007 44 K HA -0.312 3.972 4.320 -0.060 0.000 0.206 44 K C 2.195 178.806 176.600 0.018 0.000 1.047 44 K CA 3.803 60.078 56.287 -0.021 0.000 0.937 44 K CB -0.737 31.749 32.500 -0.023 0.000 0.718 44 K HN 0.340 8.558 8.250 -0.001 0.031 0.438 45 S N 0.550 116.266 115.700 0.027 0.000 2.440 45 S HA -0.305 4.180 4.470 0.025 0.000 0.238 45 S C 1.659 176.299 174.600 0.066 0.000 1.010 45 S CA 2.782 61.002 58.200 0.034 0.000 0.972 45 S CB -0.500 62.712 63.200 0.019 0.000 0.774 45 S HN -0.578 7.664 8.310 0.023 0.081 0.501 46 V N 1.115 121.095 119.914 0.110 0.000 2.239 46 V HA -0.356 3.838 4.120 0.125 0.000 0.242 46 V C 2.134 178.353 176.094 0.209 0.000 1.038 46 V CA 3.229 65.635 62.300 0.177 0.000 1.002 46 V CB -0.423 31.564 31.823 0.273 0.000 0.641 46 V HN -0.157 7.950 8.190 0.105 0.146 0.449 47 K N -0.952 119.590 120.400 0.236 0.000 2.152 47 K HA -0.223 4.347 4.320 0.332 -0.051 0.206 47 K C 2.421 179.078 176.600 0.094 0.000 1.048 47 K CA 2.811 59.207 56.287 0.182 0.000 0.933 47 K CB -0.666 31.818 32.500 -0.026 0.000 0.721 47 K HN -0.038 8.335 8.250 0.205 0.000 0.447 48 T N -1.324 113.266 114.554 0.060 0.000 2.904 48 T HA -0.148 4.220 4.350 0.030 0.000 0.267 48 T C 0.525 175.251 174.700 0.044 0.000 1.059 48 T CA 2.635 64.758 62.100 0.039 0.000 1.137 48 T CB 0.455 69.337 68.868 0.023 0.000 0.879 48 T HN 0.008 8.272 8.240 0.055 0.009 0.467 49 G N 1.773 110.607 108.800 0.057 0.000 2.905 49 G HA2 -0.361 3.771 3.960 0.056 0.000 0.245 49 G HA3 -0.361 3.680 3.960 0.041 -0.056 0.245 49 G C -0.571 174.349 174.900 0.033 0.000 1.004 49 G CA 0.023 45.151 45.100 0.047 0.000 1.089 49 G HN -0.355 7.821 8.290 0.075 0.159 0.456 50 L N 1.970 123.213 121.223 0.034 0.000 2.461 50 L HA -0.157 4.192 4.340 0.016 0.000 0.259 50 L C 1.409 178.287 176.870 0.014 0.000 1.248 50 L CA 0.097 54.950 54.840 0.020 0.000 0.823 50 L CB 1.034 43.105 42.059 0.020 0.000 1.111 50 L HN -0.278 7.979 8.230 0.045 0.000 0.516 51 N N 1.981 120.684 118.700 0.006 0.000 2.011 51 N HA -0.332 4.411 4.740 0.004 0.000 0.199 51 N C 0.524 176.035 175.510 0.002 0.000 1.047 51 N CA 2.815 55.866 53.050 0.002 0.000 0.863 51 N CB -0.491 37.994 38.487 -0.004 0.000 1.056 51 N HN 0.314 8.696 8.380 0.003 0.000 0.427 52 A N -1.639 121.179 122.820 -0.003 0.000 2.259 52 A HA 0.039 4.358 4.320 -0.003 0.000 0.208 52 A C -0.738 176.848 177.584 0.004 0.000 1.201 52 A CA 0.018 52.052 52.037 -0.005 0.000 0.824 52 A CB 0.040 19.029 19.000 -0.018 0.000 0.838 52 A HN -0.020 8.126 8.150 -0.007 0.000 0.485 53 M N 1.266 120.875 119.600 0.016 0.000 2.227 53 M HA 0.446 4.947 4.480 0.036 0.000 0.335 53 M C -2.640 173.681 176.300 0.034 0.000 1.053 53 M CA -3.303 52.017 55.300 0.034 0.000 0.973 53 M CB 2.879 35.510 32.600 0.052 0.000 1.623 53 M HN -0.446 7.628 8.290 0.014 0.224 0.434 54 P HA 0.269 4.704 4.420 0.025 0.000 0.268 54 P C -2.149 175.176 177.300 0.041 0.000 1.205 54 P CA -1.462 61.656 63.100 0.030 0.000 0.771 54 P CB -0.104 31.610 31.700 0.024 0.000 0.858 55 P HA -0.220 4.243 4.420 0.061 -0.006 0.264 55 P C 0.737 178.079 177.300 0.070 0.000 1.193 55 P CA 0.659 63.791 63.100 0.054 0.000 0.763 55 P CB -0.119 31.606 31.700 0.041 0.000 0.810 56 G N 3.231 112.101 108.800 0.117 0.000 2.175 56 G HA2 -0.349 3.788 3.960 0.294 0.000 0.244 56 G HA3 -0.349 3.830 3.960 0.113 -0.151 0.244 56 G C 0.536 175.483 174.900 0.078 0.000 0.982 56 G CA -0.047 45.151 45.100 0.162 0.000 0.641 56 G HN -0.235 8.017 8.290 0.131 0.116 0.527 57 G N -0.384 108.450 108.800 0.056 0.000 2.225 57 G HA2 -0.419 3.603 3.960 0.041 0.000 0.267 57 G HA3 -0.419 3.517 3.960 -0.041 0.000 0.267 57 G C -0.589 174.296 174.900 -0.025 0.000 1.024 57 G CA 0.674 45.777 45.100 0.005 0.000 0.784 57 G HN 0.151 8.421 8.290 0.076 0.065 0.507 58 M N -6.589 113.007 119.600 -0.007 0.000 3.019 58 M HA -0.392 4.088 4.480 0.001 0.000 0.214 58 M C -1.513 174.768 176.300 -0.032 0.000 0.577 58 M CA 1.504 56.796 55.300 -0.013 0.000 0.816 58 M CB -1.168 31.426 32.600 -0.009 0.000 2.911 58 M HN -0.288 7.979 8.290 0.015 0.032 0.302 59 C N 1.080 120.346 119.300 -0.057 0.000 2.350 59 C HA 0.176 4.607 4.460 -0.049 0.000 0.348 59 C C 0.666 175.657 174.990 0.002 0.000 1.260 59 C CA -0.481 58.504 59.018 -0.056 0.000 1.966 59 C CB 1.704 29.366 27.740 -0.131 0.000 2.380 59 C HN -0.279 7.728 8.230 -0.072 0.179 0.535 60 T N 7.318 121.878 114.554 0.010 0.000 2.764 60 T HA -0.076 4.298 4.350 0.040 0.000 0.243 60 T C 1.599 176.331 174.700 0.054 0.000 1.065 60 T CA 2.860 64.979 62.100 0.031 0.000 1.219 60 T CB 0.072 68.951 68.868 0.017 0.000 0.918 60 T HN 0.344 8.581 8.240 -0.005 0.000 0.409 61 D N 2.581 123.005 120.400 0.041 0.000 2.504 61 D HA 0.057 4.729 4.640 0.052 0.000 0.243 61 D C -1.288 175.058 176.300 0.077 0.000 1.203 61 D CA -0.132 53.897 54.000 0.049 0.000 0.847 61 D CB -0.467 40.350 40.800 0.029 0.000 0.973 61 D HN 0.148 8.532 8.370 0.023 0.000 0.490 62 C N -0.408 118.971 119.300 0.132 0.000 2.499 62 C HA 0.059 4.593 4.460 0.124 0.000 0.386 62 C C -0.252 174.914 174.990 0.293 0.000 1.293 62 C CA -0.175 58.965 59.018 0.203 0.000 1.884 62 C CB 0.071 27.894 27.740 0.138 0.000 2.509 62 C HN -0.395 7.815 8.230 0.141 0.105 0.566 63 T N 5.867 120.553 114.554 0.220 0.000 2.875 63 T HA 0.192 4.594 4.350 0.087 0.000 0.284 63 T C 0.690 175.500 174.700 0.183 0.000 0.995 63 T CA -0.359 61.826 62.100 0.143 0.000 1.060 63 T CB 1.543 70.461 68.868 0.083 0.000 0.967 63 T HN 0.020 8.362 8.240 0.172 0.000 0.476 64 D N 6.407 126.832 120.400 0.042 0.000 2.191 64 D HA -0.472 4.130 4.640 -0.064 0.000 0.195 64 D C 1.679 178.039 176.300 0.100 0.000 1.003 64 D CA 4.677 58.682 54.000 0.008 0.000 0.867 64 D CB -0.132 40.632 40.800 -0.061 0.000 0.926 64 D HN 0.652 9.008 8.370 -0.024 0.000 0.450 65 E N -0.979 119.272 120.200 0.084 0.000 2.026 65 E HA -0.383 4.010 4.350 0.071 0.000 0.206 65 E C 2.399 179.067 176.600 0.113 0.000 1.028 65 E CA 2.986 59.437 56.400 0.084 0.000 0.845 65 E CB -0.392 29.345 29.700 0.062 0.000 0.772 65 E HN 0.405 8.792 8.360 0.063 0.011 0.462 66 D N -0.778 119.697 120.400 0.125 0.000 2.183 66 D HA -0.106 4.590 4.640 0.093 0.000 0.203 66 D C 2.389 178.777 176.300 0.147 0.000 0.969 66 D CA 2.862 56.928 54.000 0.109 0.000 0.842 66 D CB -0.257 40.584 40.800 0.068 0.000 0.957 66 D HN -0.477 7.969 8.370 0.126 0.000 0.484 67 Y N 0.476 120.801 120.300 0.040 0.000 2.070 67 Y HA -0.486 4.091 4.550 0.045 0.000 0.280 67 Y C 1.600 177.537 175.900 0.061 0.000 1.148 67 Y CA 4.647 62.774 58.100 0.045 0.000 1.125 67 Y CB 0.283 38.764 38.460 0.034 0.000 0.975 67 Y HN 0.166 8.637 8.280 0.350 0.019 0.492 68 K N -1.985 118.571 120.400 0.260 0.000 2.031 68 K HA -0.347 4.090 4.320 0.195 0.000 0.205 68 K C 2.037 178.729 176.600 0.154 0.000 1.049 68 K CA 2.934 59.328 56.287 0.178 0.000 0.939 68 K CB -0.279 32.293 32.500 0.120 0.000 0.717 68 K HN 0.352 8.640 8.250 0.243 0.108 0.438 69 A N -0.440 122.464 122.820 0.140 0.000 1.958 69 A HA -0.341 4.055 4.320 0.127 0.000 0.221 69 A C 2.059 179.751 177.584 0.180 0.000 1.178 69 A CA 2.944 55.065 52.037 0.141 0.000 0.642 69 A CB -1.154 17.920 19.000 0.123 0.000 0.816 69 A HN 0.020 8.251 8.150 0.136 0.000 0.453 70 A N -1.476 121.442 122.820 0.162 0.000 1.873 70 A HA -0.306 4.137 4.320 0.206 0.000 0.215 70 A C 2.022 179.712 177.584 0.176 0.000 1.186 70 A CA 2.759 54.897 52.037 0.168 0.000 0.616 70 A CB -0.560 18.497 19.000 0.095 0.000 0.823 70 A HN -0.234 7.897 8.150 0.146 0.107 0.442 71 I N -1.390 119.288 120.570 0.179 0.000 2.208 71 I HA -0.558 3.774 4.170 0.269 0.000 0.245 71 I C 1.422 177.672 176.117 0.221 0.000 1.097 71 I CA 4.265 65.703 61.300 0.229 0.000 1.363 71 I CB 0.276 38.406 38.000 0.215 0.000 1.051 71 I HN -0.314 7.934 8.210 0.176 0.068 0.413 72 E N -0.836 119.457 120.200 0.155 0.000 2.285 72 E HA -0.277 4.220 4.350 0.062 -0.111 0.194 72 E C 2.147 178.756 176.600 0.015 0.000 0.997 72 E CA 2.228 58.675 56.400 0.080 0.000 0.845 72 E CB -0.404 29.337 29.700 0.068 0.000 0.782 72 E HN 0.207 8.554 8.360 0.160 0.109 0.491 73 F N 0.976 120.881 119.950 -0.075 0.000 2.120 73 F HA -0.331 4.134 4.527 -0.104 0.000 0.300 73 F C 0.406 176.029 175.800 -0.294 0.000 1.095 73 F CA 2.741 60.652 58.000 -0.149 0.000 1.249 73 F CB 0.226 39.155 39.000 -0.117 0.000 0.995 73 F HN 0.027 8.285 8.300 0.246 0.190 0.480 74 M N -2.490 117.010 119.600 -0.166 0.000 2.111 74 M HA -0.179 4.046 4.480 -0.426 0.000 0.257 74 M C 0.476 176.341 176.300 -0.725 0.000 1.096 74 M CA 2.385 57.386 55.300 -0.498 0.000 1.117 74 M CB 1.010 33.255 32.600 -0.592 0.000 1.265 74 M HN -0.815 7.462 8.290 -0.022 0.000 0.427 75 S N -3.260 111.923 115.700 -0.862 0.000 2.745 75 S HA 0.072 4.312 4.470 -0.383 0.000 0.232 75 S C -1.353 173.217 174.600 -0.050 0.000 0.804 75 S CA -0.047 57.809 58.200 -0.572 0.000 1.071 75 S CB -0.238 62.423 63.200 -0.898 0.000 1.480 75 S HN -0.543 7.308 8.310 -0.765 0.000 0.467 76 K N -2.549 117.885 120.400 0.056 0.000 3.356 76 K HA -0.443 3.978 4.320 0.168 0.000 0.270 76 K C -2.010 174.735 176.600 0.242 0.000 0.901 76 K CA 1.730 58.106 56.287 0.149 0.000 0.688 76 K CB -3.053 29.481 32.500 0.058 0.000 1.460 76 K HN -0.181 8.044 8.250 -0.042 0.000 0.458 77 A N -3.769 119.307 122.820 0.427 0.000 1.696 77 A HA 0.238 4.660 4.320 0.170 0.000 0.184 77 A C -1.671 175.988 177.584 0.125 0.000 1.658 77 A CA 0.452 52.653 52.037 0.272 0.000 1.194 77 A CB 2.182 21.355 19.000 0.288 0.000 1.036 77 A HN -0.288 8.241 8.150 0.662 0.018 0.579 78 K N 0.000 120.347 120.400 -0.088 0.000 2.780 78 K HA 0.000 4.227 4.320 -0.155 0.000 0.191 78 K CA 0.000 56.039 56.287 -0.412 0.000 0.838 78 K CB 0.000 32.101 32.500 -0.665 0.000 1.064 78 K HN 0.000 8.210 8.250 -0.067 0.000 0.543