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 2ksi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLKSDEVFA KIAKRLESID PANRQVEHVY KFRITQGGKV VKNWVMDLKN DATA SEQUENCE VKLVESDDAA EATLTMEDDI MFAIGTGALP AKEAMAQDKM EVDGQVELIF DATA SEQUENCE LLEPFIASLK 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 4.495 4.480 0.026 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 S N 2.106 117.828 115.700 0.038 0.000 2.528 2 S HA 0.130 4.644 4.470 0.073 0.000 0.277 2 S C 0.134 174.757 174.600 0.038 0.000 1.297 2 S CA -0.368 57.862 58.200 0.051 0.000 1.052 2 S CB 0.369 63.597 63.200 0.046 0.000 0.917 2 S HN -0.090 8.237 8.310 0.029 0.000 0.492 3 L N 0.704 121.959 121.223 0.054 0.000 2.440 3 L HA 0.425 4.770 4.340 0.009 0.000 0.262 3 L C 0.878 177.749 176.870 0.001 0.000 1.072 3 L CA -1.137 53.719 54.840 0.028 0.000 0.798 3 L CB 1.393 43.481 42.059 0.049 0.000 1.307 3 L HN -0.146 8.136 8.230 0.086 0.000 0.475 4 K N -0.915 119.463 120.400 -0.037 0.000 1.984 4 K HA -0.273 3.998 4.320 -0.081 0.000 0.209 4 K C 2.296 178.855 176.600 -0.068 0.000 1.046 4 K CA 2.940 59.181 56.287 -0.076 0.000 0.934 4 K CB -0.753 31.648 32.500 -0.165 0.000 0.717 4 K HN 0.607 8.834 8.250 -0.037 0.000 0.438 5 S N -1.855 113.805 115.700 -0.067 0.000 2.423 5 S HA -0.409 3.894 4.470 -0.278 0.000 0.238 5 S C 1.275 175.655 174.600 -0.367 0.000 1.028 5 S CA 3.556 61.605 58.200 -0.252 0.000 1.000 5 S CB -0.741 62.308 63.200 -0.252 0.000 0.797 5 S HN 0.317 8.616 8.310 -0.018 0.000 0.487 6 D N 0.922 121.295 120.400 -0.046 0.000 2.116 6 D HA -0.299 4.628 4.640 0.477 0.000 0.193 6 D C 2.063 178.395 176.300 0.054 0.000 0.998 6 D CA 3.500 57.596 54.000 0.159 0.000 0.836 6 D CB -0.182 40.718 40.800 0.167 0.000 0.951 6 D HN 0.056 8.289 8.370 -0.001 0.136 0.449 7 E N -0.767 119.417 120.200 -0.028 0.000 2.130 7 E HA -0.313 4.046 4.350 0.015 0.000 0.196 7 E C 2.447 178.990 176.600 -0.095 0.000 0.998 7 E CA 3.058 59.438 56.400 -0.033 0.000 0.806 7 E CB -0.180 29.496 29.700 -0.041 0.000 0.738 7 E HN -0.381 7.959 8.360 -0.033 0.000 0.459 8 V N -0.670 119.089 119.914 -0.258 0.000 2.231 8 V HA -0.576 3.407 4.120 -0.228 0.000 0.248 8 V C 1.710 177.614 176.094 -0.316 0.000 1.054 8 V CA 4.166 66.239 62.300 -0.378 0.000 1.015 8 V CB -0.184 31.229 31.823 -0.684 0.000 0.638 8 V HN -0.877 7.019 8.190 -0.295 0.116 0.444 9 F N -2.002 117.849 119.950 -0.165 0.000 2.091 9 F HA -0.465 3.994 4.527 -0.113 0.000 0.299 9 F C 2.242 178.053 175.800 0.017 0.000 1.103 9 F CA 3.798 61.748 58.000 -0.084 0.000 1.228 9 F CB -1.731 37.261 39.000 -0.013 0.000 0.984 9 F HN -0.886 6.819 8.300 -0.993 0.000 0.477 10 A N -1.603 121.332 122.820 0.192 0.000 1.902 10 A HA -0.441 3.970 4.320 0.151 0.000 0.217 10 A C 1.740 179.369 177.584 0.076 0.000 1.181 10 A CA 3.119 55.234 52.037 0.129 0.000 0.623 10 A CB -0.839 18.221 19.000 0.101 0.000 0.818 10 A HN -0.197 8.057 8.150 0.179 0.004 0.443 11 K N -0.791 119.630 120.400 0.036 0.000 2.002 11 K HA -0.317 4.020 4.320 0.029 0.000 0.209 11 K C 2.517 179.138 176.600 0.035 0.000 1.048 11 K CA 3.614 59.915 56.287 0.022 0.000 0.930 11 K CB -0.141 32.355 32.500 -0.007 0.000 0.714 11 K HN -0.142 8.028 8.250 0.011 0.087 0.438 12 I N -0.871 119.722 120.570 0.038 0.000 2.118 12 I HA -0.626 3.566 4.170 0.036 0.000 0.241 12 I C 1.763 177.911 176.117 0.052 0.000 1.070 12 I CA 4.294 65.627 61.300 0.055 0.000 1.327 12 I CB -0.146 37.917 38.000 0.105 0.000 1.034 12 I HN -0.033 8.188 8.210 0.018 0.000 0.405 13 A N -0.825 122.048 122.820 0.088 0.000 1.865 13 A HA -0.454 3.906 4.320 0.067 0.000 0.217 13 A C 1.516 179.125 177.584 0.040 0.000 1.191 13 A CA 3.277 55.358 52.037 0.074 0.000 0.623 13 A CB -0.948 18.113 19.000 0.102 0.000 0.826 13 A HN -0.230 7.991 8.150 0.119 0.000 0.444 14 K N -2.050 118.377 120.400 0.045 0.000 2.152 14 K HA -0.370 3.969 4.320 0.033 0.000 0.206 14 K C 2.170 178.785 176.600 0.025 0.000 1.048 14 K CA 2.759 59.067 56.287 0.034 0.000 0.933 14 K CB -0.190 32.333 32.500 0.038 0.000 0.721 14 K HN -0.233 8.051 8.250 0.057 0.000 0.447 15 R N -2.527 117.984 120.500 0.018 0.000 2.092 15 R HA -0.195 4.171 4.340 0.043 0.000 0.231 15 R C 2.689 178.959 176.300 -0.050 0.000 1.119 15 R CA 1.428 57.533 56.100 0.008 0.000 0.970 15 R CB -0.366 29.940 30.300 0.009 0.000 0.864 15 R HN -0.357 7.805 8.270 0.022 0.121 0.440 16 L N -0.673 120.505 121.223 -0.074 0.000 2.131 16 L HA -0.282 3.948 4.340 -0.184 0.000 0.210 16 L C 1.171 178.017 176.870 -0.039 0.000 1.092 16 L CA 2.928 57.711 54.840 -0.095 0.000 0.759 16 L CB -0.447 41.577 42.059 -0.059 0.000 0.903 16 L HN -0.338 7.746 8.230 -0.044 0.120 0.435 17 E N -4.686 115.509 120.200 -0.009 0.000 2.338 17 E HA -0.263 4.089 4.350 0.004 0.000 0.197 17 E C 0.686 177.298 176.600 0.019 0.000 1.007 17 E CA 1.821 58.225 56.400 0.007 0.000 0.849 17 E CB -0.166 29.543 29.700 0.015 0.000 0.774 17 E HN -0.617 7.623 8.360 -0.004 0.118 0.506 18 S N -1.305 114.411 115.700 0.027 0.000 2.345 18 S HA -0.155 4.345 4.470 0.049 0.000 0.219 18 S C 0.352 174.991 174.600 0.065 0.000 1.031 18 S CA 1.645 59.879 58.200 0.056 0.000 0.984 18 S CB 0.599 63.853 63.200 0.091 0.000 0.874 18 S HN -0.448 7.679 8.310 0.016 0.193 0.451 19 I N 2.466 123.075 120.570 0.065 0.000 3.076 19 I HA -0.273 3.974 4.170 0.127 0.000 0.287 19 I C -0.463 175.685 176.117 0.052 0.000 1.204 19 I CA 0.977 62.325 61.300 0.080 0.000 1.370 19 I CB -0.164 37.868 38.000 0.053 0.000 1.444 19 I HN -0.690 7.542 8.210 0.036 0.000 0.549 20 D N 8.094 128.528 120.400 0.056 0.000 2.443 20 D HA 0.019 4.678 4.640 0.031 0.000 0.239 20 D C 0.325 176.644 176.300 0.032 0.000 1.136 20 D CA -0.639 53.384 54.000 0.038 0.000 0.879 20 D CB 1.177 41.999 40.800 0.037 0.000 1.195 20 D HN -0.252 8.160 8.370 0.070 0.000 0.443 21 P HA -0.092 4.335 4.420 0.013 0.000 0.226 21 P C -0.742 176.567 177.300 0.016 0.000 1.153 21 P CA 0.888 63.996 63.100 0.014 0.000 0.777 21 P CB 0.226 31.931 31.700 0.008 0.000 0.794 22 A N -2.936 119.895 122.820 0.019 0.000 2.235 22 A HA -0.029 4.300 4.320 0.014 0.000 0.208 22 A C -0.223 177.374 177.584 0.022 0.000 1.172 22 A CA 0.330 52.378 52.037 0.018 0.000 0.786 22 A CB 0.012 19.023 19.000 0.018 0.000 0.804 22 A HN 0.087 8.194 8.150 0.021 0.056 0.479 23 N N -2.228 116.490 118.700 0.029 0.000 2.976 23 N HA 0.011 4.769 4.740 0.031 0.000 0.249 23 N C -2.515 173.025 175.510 0.049 0.000 1.258 23 N CA 1.050 54.121 53.050 0.036 0.000 0.864 23 N CB 1.333 39.842 38.487 0.038 0.000 1.551 23 N HN -0.694 7.520 8.380 0.030 0.185 0.607 24 R N 1.619 122.146 120.500 0.046 0.000 2.782 24 R HA 0.307 4.691 4.340 0.073 0.000 0.258 24 R C -0.580 175.764 176.300 0.073 0.000 1.055 24 R CA -1.487 54.647 56.100 0.057 0.000 1.065 24 R CB 0.970 31.289 30.300 0.031 0.000 1.172 24 R HN 0.014 8.306 8.270 0.036 0.000 0.510 25 Q N -0.722 119.137 119.800 0.099 0.000 2.563 25 Q HA 0.228 4.625 4.340 0.094 0.000 0.186 25 Q C -0.250 175.815 176.000 0.108 0.000 0.805 25 Q CA 0.418 56.291 55.803 0.117 0.000 0.828 25 Q CB 0.988 29.835 28.738 0.182 0.000 1.157 25 Q HN 0.244 8.576 8.270 0.102 0.000 0.619 26 V N -0.008 119.986 119.914 0.134 0.000 2.624 26 V HA 0.085 4.266 4.120 0.100 0.000 0.294 26 V C -1.585 174.592 176.094 0.138 0.000 1.077 26 V CA -0.252 62.134 62.300 0.143 0.000 0.905 26 V CB 1.279 33.223 31.823 0.203 0.000 1.025 26 V HN -0.128 8.158 8.190 0.159 0.000 0.440 27 E N 6.054 126.257 120.200 0.004 0.000 2.199 27 E HA 0.302 4.654 4.350 0.003 0.000 0.269 27 E C -1.450 174.960 176.600 -0.317 0.000 0.899 27 E CA -0.950 55.395 56.400 -0.093 0.000 0.772 27 E CB 1.924 31.549 29.700 -0.127 0.000 1.155 27 E HN 0.009 8.334 8.360 -0.058 0.000 0.408 28 H N 0.008 118.892 119.070 -0.310 0.000 2.902 28 H HA 0.078 4.495 4.556 -0.230 0.000 0.297 28 H C -1.619 173.252 175.328 -0.761 0.000 1.406 28 H CA -0.445 55.362 56.048 -0.401 0.000 1.134 28 H CB 2.886 32.527 29.762 -0.200 0.000 1.833 28 H HN -0.038 8.010 8.280 -0.387 0.000 0.527 29 V N 0.335 120.077 119.914 -0.286 0.000 2.432 29 V HA -0.163 3.772 4.120 -0.308 0.000 0.271 29 V C -1.323 174.639 176.094 -0.221 0.000 1.046 29 V CA 0.418 62.557 62.300 -0.269 0.000 0.945 29 V CB 0.264 32.046 31.823 -0.068 0.000 0.992 29 V HN 0.245 8.432 8.190 -0.005 0.000 0.471 30 Y N 6.774 127.097 120.300 0.040 0.000 2.587 30 Y HA 0.619 5.291 4.550 -0.026 -0.137 0.337 30 Y C -0.676 175.226 175.900 0.004 0.000 1.065 30 Y CA -2.959 55.136 58.100 -0.009 0.000 1.126 30 Y CB 3.546 41.976 38.460 -0.050 0.000 1.279 30 Y HN -0.330 7.850 8.280 -0.167 0.000 0.489 31 K N 0.103 120.584 120.400 0.135 0.000 2.324 31 K HA 0.545 5.093 4.320 0.178 -0.121 0.253 31 K C -1.931 174.710 176.600 0.069 0.000 0.932 31 K CA -1.322 55.036 56.287 0.119 0.000 0.799 31 K CB 3.764 36.318 32.500 0.090 0.000 1.154 31 K HN 0.221 8.524 8.250 0.088 0.000 0.425 32 F N 5.395 125.476 119.950 0.219 0.000 2.507 32 F HA 0.777 5.636 4.527 0.156 -0.238 0.328 32 F C -1.590 174.362 175.800 0.253 0.000 1.136 32 F CA -2.139 55.998 58.000 0.228 0.000 0.930 32 F CB 3.764 42.944 39.000 0.301 0.000 1.166 32 F HN 1.047 9.492 8.300 0.414 0.103 0.436 33 R N 3.662 124.443 120.500 0.469 0.000 2.393 33 R HA 0.365 4.909 4.340 0.340 0.000 0.310 33 R C -1.440 175.015 176.300 0.258 0.000 0.968 33 R CA -1.147 55.144 56.100 0.317 0.000 0.867 33 R CB 2.804 33.226 30.300 0.202 0.000 1.124 33 R HN 0.563 9.119 8.270 0.477 0.000 0.450 34 I N 7.209 127.923 120.570 0.240 0.000 2.361 34 I HA 0.608 5.040 4.170 0.078 -0.215 0.282 34 I C -0.561 175.629 176.117 0.123 0.000 1.075 34 I CA -3.714 57.671 61.300 0.142 0.000 1.205 34 I CB -1.357 36.723 38.000 0.134 0.000 1.406 34 I HN -0.103 8.292 8.210 0.307 0.000 0.481 35 T N 4.333 118.939 114.554 0.086 0.000 2.856 35 T HA 0.269 4.779 4.350 0.080 -0.112 0.292 35 T C -0.131 174.599 174.700 0.050 0.000 0.980 35 T CA -1.865 60.277 62.100 0.069 0.000 1.091 35 T CB 1.209 70.111 68.868 0.056 0.000 0.936 35 T HN -0.221 8.065 8.240 0.077 0.000 0.503 36 Q N 3.913 123.744 119.800 0.051 0.000 2.466 36 Q HA 0.162 4.524 4.340 0.038 0.000 0.242 36 Q C 0.489 176.509 176.000 0.033 0.000 1.046 36 Q CA -0.754 55.074 55.803 0.042 0.000 0.841 36 Q CB -0.835 27.932 28.738 0.049 0.000 1.193 36 Q HN 0.133 8.437 8.270 0.056 0.000 0.508 37 G N 6.001 114.817 108.800 0.026 0.000 2.812 37 G HA2 -0.400 3.570 3.960 0.018 0.000 0.219 37 G HA3 -0.400 3.573 3.960 0.022 0.000 0.219 37 G C -0.724 174.187 174.900 0.019 0.000 1.275 37 G CA 0.332 45.444 45.100 0.021 0.000 0.769 37 G HN 0.221 8.639 8.290 0.023 -0.114 0.527 38 G N 0.215 109.028 108.800 0.023 0.000 4.251 38 G HA2 -0.022 3.950 3.960 0.020 0.000 0.147 38 G HA3 -0.022 3.949 3.960 0.019 0.000 0.147 38 G C -1.185 173.731 174.900 0.028 0.000 1.014 38 G CA 0.048 45.162 45.100 0.022 0.000 0.831 38 G HN -0.307 7.913 8.290 0.028 0.087 0.539 39 K N 1.047 121.466 120.400 0.032 0.000 2.156 39 K HA 0.379 4.721 4.320 0.035 0.000 0.254 39 K C -0.800 175.829 176.600 0.049 0.000 0.950 39 K CA -1.492 54.817 56.287 0.037 0.000 0.849 39 K CB 2.395 34.915 32.500 0.032 0.000 1.100 39 K HN -0.596 7.673 8.250 0.031 0.000 0.434 40 V N 2.500 122.448 119.914 0.056 0.000 2.872 40 V HA -0.277 3.894 4.120 0.086 0.000 0.307 40 V C -0.463 175.678 176.094 0.077 0.000 1.072 40 V CA 2.264 64.609 62.300 0.075 0.000 1.148 40 V CB 0.438 32.307 31.823 0.078 0.000 0.954 40 V HN 0.338 8.558 8.190 0.050 0.000 0.490 41 V N 5.623 125.599 119.914 0.103 0.000 3.497 41 V HA 0.161 4.328 4.120 0.078 0.000 0.272 41 V C -1.290 174.879 176.094 0.126 0.000 1.474 41 V CA -0.072 62.290 62.300 0.103 0.000 1.025 41 V CB 2.021 33.909 31.823 0.109 0.000 0.820 41 V HN 0.263 8.529 8.190 0.126 0.000 0.437 42 K N -1.697 118.805 120.400 0.170 0.000 2.711 42 K HA 0.138 4.506 4.320 0.080 0.000 0.294 42 K C -2.635 174.103 176.600 0.229 0.000 1.037 42 K CA -0.429 55.959 56.287 0.169 0.000 0.858 42 K CB 3.075 35.715 32.500 0.233 0.000 1.521 42 K HN -0.544 7.814 8.250 0.180 0.000 0.386 43 N N -0.557 118.209 118.700 0.109 0.000 2.384 43 N HA 0.424 5.321 4.740 0.263 0.000 0.301 43 N C -1.773 173.796 175.510 0.098 0.000 1.133 43 N CA -0.866 52.273 53.050 0.148 0.000 0.853 43 N CB 2.584 41.099 38.487 0.046 0.000 1.241 43 N HN 0.129 8.491 8.380 -0.031 0.000 0.502 44 W N -1.964 119.359 121.300 0.039 0.000 3.022 44 W HA 0.151 4.755 4.660 -0.093 0.000 0.335 44 W C -2.661 173.921 176.519 0.106 0.000 1.133 44 W CA -0.332 57.019 57.345 0.009 0.000 1.219 44 W CB 4.663 34.119 29.460 -0.006 0.000 1.409 44 W HN 0.653 9.067 8.180 0.391 0.000 0.507 45 V N 3.239 123.283 119.914 0.216 0.000 2.680 45 V HA 0.340 4.725 4.120 0.220 -0.132 0.309 45 V C -1.836 174.398 176.094 0.234 0.000 1.052 45 V CA -1.678 60.733 62.300 0.186 0.000 0.908 45 V CB 3.605 35.461 31.823 0.055 0.000 1.001 45 V HN 1.070 9.182 8.190 0.056 0.111 0.431 46 M N 5.502 125.238 119.600 0.227 0.000 2.080 46 M HA 0.139 4.776 4.480 0.262 0.000 0.350 46 M C -1.131 175.211 176.300 0.070 0.000 1.143 46 M CA -0.907 54.524 55.300 0.218 0.000 1.064 46 M CB 1.273 34.070 32.600 0.327 0.000 1.429 46 M HN -0.069 8.343 8.290 0.202 0.000 0.418 47 D N 8.003 128.438 120.400 0.059 0.000 2.498 47 D HA 0.093 4.718 4.640 -0.025 0.000 0.229 47 D C 0.411 176.701 176.300 -0.018 0.000 1.188 47 D CA -0.022 53.980 54.000 0.002 0.000 1.028 47 D CB -0.431 40.374 40.800 0.008 0.000 1.087 47 D HN 0.435 8.862 8.370 0.096 0.000 0.510 48 L N 1.473 122.655 121.223 -0.069 0.000 2.465 48 L HA -0.237 4.078 4.340 -0.042 0.000 0.224 48 L C 1.093 177.916 176.870 -0.078 0.000 1.145 48 L CA 2.130 56.922 54.840 -0.081 0.000 0.834 48 L CB -0.374 41.591 42.059 -0.156 0.000 0.944 48 L HN -0.381 7.751 8.230 -0.113 0.030 0.451 49 K N -2.183 118.172 120.400 -0.076 0.000 2.044 49 K HA -0.223 4.053 4.320 -0.074 0.000 0.204 49 K C 0.837 177.413 176.600 -0.041 0.000 1.045 49 K CA 2.688 58.936 56.287 -0.065 0.000 0.951 49 K CB -0.082 32.379 32.500 -0.064 0.000 0.738 49 K HN 0.210 8.356 8.250 -0.076 0.059 0.443 50 N N -3.806 114.875 118.700 -0.030 0.000 2.412 50 N HA -0.005 4.724 4.740 -0.019 0.000 0.184 50 N C -0.681 174.822 175.510 -0.010 0.000 1.101 50 N CA 0.128 53.167 53.050 -0.018 0.000 0.881 50 N CB 0.095 38.574 38.487 -0.014 0.000 0.969 50 N HN -0.151 8.210 8.380 -0.032 0.000 0.459 51 V N -4.256 115.650 119.914 -0.012 0.000 6.086 51 V HA -0.477 3.656 4.120 -0.010 -0.018 0.331 51 V C -1.719 174.384 176.094 0.015 0.000 0.467 51 V CA 1.204 63.501 62.300 -0.004 0.000 0.678 51 V CB -2.647 29.172 31.823 -0.006 0.000 0.318 51 V HN -0.133 7.982 8.190 -0.021 0.063 1.180 52 K N -1.555 118.861 120.400 0.027 0.000 2.499 52 K HA 0.281 4.636 4.320 0.057 0.000 0.277 52 K C -2.929 173.721 176.600 0.083 0.000 1.025 52 K CA -2.170 54.147 56.287 0.049 0.000 0.900 52 K CB 4.560 37.079 32.500 0.031 0.000 1.494 52 K HN 0.173 8.327 8.250 0.020 0.107 0.442 53 L N 0.003 121.296 121.223 0.117 0.000 2.388 53 L HA 0.387 4.958 4.340 0.182 -0.122 0.267 53 L C -0.975 175.969 176.870 0.123 0.000 0.995 53 L CA -0.759 54.192 54.840 0.185 0.000 0.864 53 L CB 0.998 43.239 42.059 0.304 0.000 1.216 53 L HN 0.204 8.498 8.230 0.107 0.000 0.430 54 V N 0.947 120.876 119.914 0.026 0.000 3.336 54 V HA 0.392 4.428 4.120 -0.141 0.000 0.314 54 V C -1.412 174.458 176.094 -0.373 0.000 1.088 54 V CA -2.707 59.512 62.300 -0.134 0.000 1.033 54 V CB 3.130 34.886 31.823 -0.112 0.000 1.181 54 V HN -0.132 8.087 8.190 0.048 0.000 0.449 55 E N 0.359 120.204 120.200 -0.593 0.000 2.092 55 E HA 0.232 3.933 4.350 -1.182 -0.060 0.271 55 E C -1.303 175.023 176.600 -0.455 0.000 0.919 55 E CA -1.315 54.534 56.400 -0.917 0.000 0.760 55 E CB -0.297 28.634 29.700 -1.281 0.000 1.106 55 E HN 0.228 8.320 8.360 -0.447 0.000 0.408 56 S N 1.874 117.403 115.700 -0.286 0.000 2.615 56 S HA 0.128 4.627 4.470 -0.156 -0.123 0.268 56 S C -2.104 172.468 174.600 -0.048 0.000 1.146 56 S CA -0.367 57.748 58.200 -0.143 0.000 0.818 56 S CB 2.518 65.655 63.200 -0.106 0.000 1.111 56 S HN -0.027 8.094 8.310 -0.258 0.034 0.465 57 D N 0.192 120.578 120.400 -0.025 0.000 2.549 57 D HA 0.173 4.839 4.640 0.042 0.000 0.251 57 D C -1.729 174.577 176.300 0.010 0.000 1.153 57 D CA -0.299 53.710 54.000 0.015 0.000 0.861 57 D CB 1.729 42.541 40.800 0.020 0.000 1.207 57 D HN 0.005 8.350 8.370 -0.041 0.000 0.543 58 D N 3.715 124.128 120.400 0.022 0.000 2.583 58 D HA 0.045 4.691 4.640 0.010 0.000 0.248 58 D C -1.083 175.231 176.300 0.023 0.000 1.209 58 D CA -0.805 53.204 54.000 0.015 0.000 0.848 58 D CB 2.201 43.005 40.800 0.007 0.000 1.431 58 D HN -0.124 8.268 8.370 0.038 0.000 0.436 59 A N 0.116 122.946 122.820 0.016 0.000 2.639 59 A HA -0.054 4.279 4.320 0.021 0.000 0.295 59 A C -0.543 177.053 177.584 0.020 0.000 1.443 59 A CA 0.437 52.484 52.037 0.017 0.000 1.117 59 A CB -1.017 17.989 19.000 0.011 0.000 1.098 59 A HN 0.175 8.332 8.150 0.011 0.000 0.552 60 A N 2.961 125.799 122.820 0.031 0.000 2.279 60 A HA 0.210 4.547 4.320 0.027 0.000 0.303 60 A C -0.139 177.467 177.584 0.037 0.000 1.108 60 A CA -0.728 51.332 52.037 0.039 0.000 0.830 60 A CB 1.188 20.230 19.000 0.069 0.000 1.106 60 A HN -0.348 7.824 8.150 0.036 0.000 0.493 61 E N -1.027 119.193 120.200 0.033 0.000 2.265 61 E HA -0.216 4.129 4.350 -0.009 0.000 0.196 61 E C -0.877 175.745 176.600 0.037 0.000 0.996 61 E CA 1.882 58.286 56.400 0.006 0.000 0.832 61 E CB 0.692 30.350 29.700 -0.070 0.000 0.756 61 E HN 0.326 8.705 8.360 0.031 0.000 0.491 62 A N -4.001 118.878 122.820 0.099 0.000 2.375 62 A HA 0.388 4.716 4.320 0.015 0.000 0.295 62 A C -2.357 175.244 177.584 0.029 0.000 1.066 62 A CA -0.950 51.122 52.037 0.059 0.000 0.722 62 A CB 2.491 21.523 19.000 0.053 0.000 1.206 62 A HN -0.892 7.303 8.150 0.144 0.042 0.435 63 T N 5.969 120.514 114.554 -0.016 0.000 2.767 63 T HA 0.303 4.647 4.350 -0.010 0.000 0.284 63 T C -1.869 172.780 174.700 -0.085 0.000 0.973 63 T CA 0.264 62.348 62.100 -0.026 0.000 0.996 63 T CB 1.552 70.421 68.868 0.002 0.000 0.927 63 T HN 0.763 8.903 8.240 -0.018 0.088 0.456 64 L N 8.058 129.194 121.223 -0.144 0.000 2.342 64 L HA 0.290 4.544 4.340 -0.143 0.000 0.276 64 L C -1.932 174.926 176.870 -0.021 0.000 0.997 64 L CA -0.387 54.328 54.840 -0.207 0.000 0.838 64 L CB 2.606 44.307 42.059 -0.596 0.000 1.224 64 L HN 0.923 8.969 8.230 -0.125 0.109 0.416 65 T N 6.515 121.094 114.554 0.043 0.000 2.779 65 T HA 0.328 4.788 4.350 0.183 0.000 0.280 65 T C -1.146 173.623 174.700 0.114 0.000 0.987 65 T CA -0.965 61.203 62.100 0.113 0.000 0.966 65 T CB 0.881 69.791 68.868 0.070 0.000 0.933 65 T HN 0.162 8.402 8.240 0.001 0.000 0.442 66 M N 3.892 123.579 119.600 0.145 0.000 2.414 66 M HA 0.284 4.784 4.480 0.033 0.000 0.287 66 M C -2.501 173.810 176.300 0.018 0.000 1.181 66 M CA -0.056 55.285 55.300 0.068 0.000 0.933 66 M CB 4.956 37.606 32.600 0.083 0.000 1.732 66 M HN 0.572 8.975 8.290 0.188 0.000 0.486 67 E N 1.341 121.526 120.200 -0.024 0.000 2.374 67 E HA 0.063 4.586 4.350 -0.000 -0.173 0.260 67 E C 0.772 177.323 176.600 -0.082 0.000 1.101 67 E CA -0.234 56.147 56.400 -0.031 0.000 0.907 67 E CB 1.268 30.952 29.700 -0.026 0.000 1.014 67 E HN 0.364 8.704 8.360 -0.034 0.000 0.427 68 D N 0.726 121.097 120.400 -0.048 0.000 2.126 68 D HA -0.384 4.187 4.640 -0.116 0.000 0.190 68 D C 1.607 177.876 176.300 -0.051 0.000 1.001 68 D CA 4.237 58.206 54.000 -0.051 0.000 0.841 68 D CB 0.109 40.921 40.800 0.020 0.000 0.949 68 D HN -0.213 8.151 8.370 -0.011 0.000 0.446 69 D N -2.483 117.908 120.400 -0.016 0.000 2.158 69 D HA -0.237 4.618 4.640 0.358 0.000 0.197 69 D C 2.177 178.096 176.300 -0.634 0.000 0.995 69 D CA 3.340 57.303 54.000 -0.062 0.000 0.846 69 D CB 0.113 40.919 40.800 0.010 0.000 0.941 69 D HN 0.363 8.736 8.370 0.006 0.000 0.456 70 I N -1.408 118.920 120.570 -0.403 0.000 2.876 70 I HA -0.258 3.597 4.170 -0.526 0.000 0.264 70 I C 1.235 177.081 176.117 -0.451 0.000 1.204 70 I CA 1.026 62.069 61.300 -0.427 0.000 1.485 70 I CB -0.760 37.107 38.000 -0.223 0.000 1.103 70 I HN -0.417 7.519 8.210 -0.237 0.132 0.446 71 M N 1.902 121.263 119.600 -0.399 0.000 2.065 71 M HA -0.395 3.822 4.480 -0.438 0.000 0.259 71 M C 2.478 178.546 176.300 -0.386 0.000 1.069 71 M CA 3.973 59.015 55.300 -0.429 0.000 1.110 71 M CB -0.561 31.751 32.600 -0.481 0.000 1.328 71 M HN 0.112 8.045 8.290 -0.328 0.161 0.405 72 F N -4.270 115.527 119.950 -0.255 0.000 2.325 72 F HA -0.104 4.278 4.527 -0.242 0.000 0.299 72 F C 0.810 176.524 175.800 -0.144 0.000 1.090 72 F CA 1.770 59.648 58.000 -0.204 0.000 1.392 72 F CB -1.858 37.046 39.000 -0.160 0.000 1.053 72 F HN -0.521 7.619 8.300 -0.266 0.000 0.521 73 A N 2.034 124.285 122.820 -0.948 0.000 1.841 73 A HA -0.293 3.856 4.320 -0.285 0.000 0.214 73 A C 1.540 178.974 177.584 -0.251 0.000 1.195 73 A CA 2.845 54.541 52.037 -0.569 0.000 0.611 73 A CB -0.425 18.157 19.000 -0.696 0.000 0.835 73 A HN -0.702 6.478 8.150 -1.433 0.110 0.443 74 I N -2.053 118.361 120.570 -0.260 0.000 2.286 74 I HA -0.293 3.802 4.170 -0.125 0.000 0.245 74 I C 3.395 179.444 176.117 -0.115 0.000 1.104 74 I CA 3.199 64.406 61.300 -0.153 0.000 1.397 74 I CB -0.085 37.838 38.000 -0.129 0.000 1.072 74 I HN 0.458 8.351 8.210 -0.344 0.110 0.417 75 G N -1.035 107.671 108.800 -0.156 0.000 2.469 75 G HA2 -0.312 3.585 3.960 -0.105 0.000 0.220 75 G HA3 -0.312 3.615 3.960 -0.199 -0.087 0.220 75 G C 0.157 175.017 174.900 -0.067 0.000 1.136 75 G CA 2.288 47.309 45.100 -0.133 0.000 0.759 75 G HN 0.020 8.080 8.290 -0.222 0.097 0.562 76 T N -3.597 110.930 114.554 -0.044 0.000 3.107 76 T HA -0.077 4.270 4.350 -0.005 0.000 0.249 76 T C 0.599 175.296 174.700 -0.006 0.000 1.096 76 T CA -0.948 61.150 62.100 -0.005 0.000 1.012 76 T CB 0.698 69.589 68.868 0.038 0.000 0.977 76 T HN -0.678 7.514 8.240 -0.058 0.013 0.527 77 G N 1.130 109.914 108.800 -0.027 0.000 2.225 77 G HA2 -0.380 3.599 3.960 -0.041 0.000 0.267 77 G HA3 -0.380 3.571 3.960 -0.015 0.000 0.267 77 G C -0.024 174.863 174.900 -0.022 0.000 1.024 77 G CA 0.654 45.738 45.100 -0.027 0.000 0.784 77 G HN -0.207 7.824 8.290 -0.047 0.231 0.507 78 A N -0.353 122.455 122.820 -0.020 0.000 1.929 78 A HA -0.171 4.154 4.320 0.007 0.000 0.216 78 A C -0.348 177.222 177.584 -0.024 0.000 1.176 78 A CA 1.408 53.443 52.037 -0.003 0.000 0.628 78 A CB 0.869 19.892 19.000 0.038 0.000 0.816 78 A HN 0.298 8.405 8.150 -0.030 0.025 0.444 79 L N -1.783 119.407 121.223 -0.055 0.000 2.333 79 L HA 0.431 4.746 4.340 -0.041 0.000 0.269 79 L C -2.400 174.431 176.870 -0.064 0.000 1.010 79 L CA -3.578 51.226 54.840 -0.059 0.000 0.818 79 L CB 1.582 43.592 42.059 -0.081 0.000 1.306 79 L HN -0.743 7.441 8.230 -0.076 0.000 0.430 80 P HA 0.075 4.460 4.420 -0.059 0.000 0.271 80 P C -0.349 176.905 177.300 -0.076 0.000 1.233 80 P CA -0.430 62.635 63.100 -0.059 0.000 0.764 80 P CB 0.791 32.466 31.700 -0.042 0.000 0.825 81 A N 6.175 128.937 122.820 -0.097 0.000 2.019 81 A HA -0.350 3.907 4.320 -0.104 0.000 0.219 81 A C 1.548 179.065 177.584 -0.111 0.000 1.164 81 A CA 3.117 55.084 52.037 -0.117 0.000 0.644 81 A CB -0.286 18.620 19.000 -0.158 0.000 0.805 81 A HN 0.599 8.689 8.150 -0.100 0.000 0.449 82 K N -1.672 118.668 120.400 -0.101 0.000 1.991 82 K HA -0.296 3.977 4.320 -0.079 0.000 0.207 82 K C 1.861 178.434 176.600 -0.044 0.000 1.045 82 K CA 3.379 59.625 56.287 -0.069 0.000 0.937 82 K CB -0.633 31.844 32.500 -0.039 0.000 0.720 82 K HN 0.029 8.190 8.250 -0.100 0.029 0.438 83 E N -1.083 119.093 120.200 -0.039 0.000 2.077 83 E HA -0.247 4.090 4.350 -0.022 0.000 0.193 83 E C 1.873 178.451 176.600 -0.037 0.000 0.989 83 E CA 2.751 59.133 56.400 -0.031 0.000 0.800 83 E CB -0.567 29.117 29.700 -0.027 0.000 0.746 83 E HN 0.017 8.352 8.360 -0.042 0.000 0.452 84 A N -1.156 121.633 122.820 -0.051 0.000 1.873 84 A HA -0.308 3.980 4.320 -0.054 0.000 0.218 84 A C 2.273 179.828 177.584 -0.049 0.000 1.193 84 A CA 3.152 55.154 52.037 -0.057 0.000 0.629 84 A CB -0.544 18.410 19.000 -0.077 0.000 0.826 84 A HN 0.225 8.340 8.150 -0.057 0.000 0.447 85 M N -3.086 116.484 119.600 -0.050 0.000 2.349 85 M HA -0.258 4.200 4.480 -0.037 0.000 0.266 85 M C 2.349 178.632 176.300 -0.027 0.000 1.076 85 M CA 2.886 58.162 55.300 -0.040 0.000 1.126 85 M CB 0.202 32.774 32.600 -0.046 0.000 1.392 85 M HN -0.658 7.597 8.290 -0.058 0.000 0.440 86 A N 0.033 122.837 122.820 -0.025 0.000 1.978 86 A HA -0.241 4.072 4.320 -0.011 0.000 0.220 86 A C 1.337 178.913 177.584 -0.014 0.000 1.170 86 A CA 2.551 54.579 52.037 -0.015 0.000 0.636 86 A CB -0.830 18.162 19.000 -0.013 0.000 0.810 86 A HN 0.118 8.029 8.150 -0.031 0.220 0.448 87 Q N -3.438 116.352 119.800 -0.018 0.000 2.225 87 Q HA -0.033 4.301 4.340 -0.011 0.000 0.222 87 Q C -1.212 174.779 176.000 -0.014 0.000 0.887 87 Q CA -0.657 55.137 55.803 -0.015 0.000 0.958 87 Q CB -0.268 28.460 28.738 -0.017 0.000 1.058 87 Q HN -0.575 7.657 8.270 -0.023 0.024 0.459 88 D N -3.190 117.202 120.400 -0.014 0.000 2.792 88 D HA -0.348 4.334 4.640 -0.011 -0.048 0.231 88 D C -0.195 176.097 176.300 -0.013 0.000 1.160 88 D CA 1.785 55.778 54.000 -0.011 0.000 0.697 88 D CB -1.608 39.188 40.800 -0.007 0.000 1.070 88 D HN -0.163 8.014 8.370 -0.014 0.185 0.426 89 K N -4.610 115.778 120.400 -0.020 0.000 2.417 89 K HA 0.031 4.340 4.320 -0.018 0.000 0.196 89 K C -1.552 175.033 176.600 -0.026 0.000 1.023 89 K CA -0.360 55.913 56.287 -0.023 0.000 1.122 89 K CB 0.486 32.968 32.500 -0.031 0.000 0.850 89 K HN -0.587 7.615 8.250 -0.023 0.034 0.521 90 M N -2.716 116.871 119.600 -0.022 0.000 2.413 90 M HA 0.071 4.543 4.480 -0.013 0.000 0.287 90 M C -2.083 174.210 176.300 -0.012 0.000 1.186 90 M CA -0.188 55.100 55.300 -0.019 0.000 0.927 90 M CB 4.489 37.071 32.600 -0.030 0.000 1.715 90 M HN -0.528 7.667 8.290 -0.020 0.083 0.478 91 E N 3.353 123.552 120.200 -0.002 0.000 2.141 91 E HA 0.396 4.742 4.350 -0.006 0.000 0.259 91 E C -2.611 173.986 176.600 -0.005 0.000 0.883 91 E CA -0.818 55.581 56.400 -0.001 0.000 0.744 91 E CB 1.612 31.317 29.700 0.008 0.000 1.150 91 E HN 0.396 8.760 8.360 0.005 0.000 0.420 92 V N 5.118 125.020 119.914 -0.019 0.000 2.735 92 V HA 0.151 4.249 4.120 -0.037 0.000 0.310 92 V C -1.815 174.259 176.094 -0.032 0.000 1.061 92 V CA -1.831 60.447 62.300 -0.037 0.000 0.913 92 V CB 3.188 34.973 31.823 -0.064 0.000 1.005 92 V HN 0.358 8.537 8.190 -0.019 0.000 0.428 93 D N 9.297 129.675 120.400 -0.036 0.000 2.542 93 D HA 0.373 5.001 4.640 -0.019 0.000 0.252 93 D C -1.854 174.427 176.300 -0.032 0.000 1.222 93 D CA -0.624 53.361 54.000 -0.024 0.000 0.895 93 D CB 2.015 42.809 40.800 -0.011 0.000 1.207 93 D HN 0.869 9.106 8.370 -0.046 0.105 0.558 94 G N -0.666 108.117 108.800 -0.028 0.000 2.325 94 G HA2 -0.105 3.845 3.960 -0.017 0.000 0.297 94 G HA3 -0.105 3.827 3.960 -0.046 0.000 0.297 94 G C -2.346 172.544 174.900 -0.016 0.000 1.448 94 G CA 0.242 45.325 45.100 -0.028 0.000 0.838 94 G HN -0.190 8.088 8.290 -0.021 0.000 0.579 95 Q N 0.686 120.480 119.800 -0.009 0.000 2.264 95 Q HA -0.142 4.203 4.340 0.008 0.000 0.296 95 Q C 1.687 177.705 176.000 0.030 0.000 1.103 95 Q CA 0.226 56.034 55.803 0.007 0.000 0.967 95 Q CB 0.387 29.130 28.738 0.008 0.000 1.090 95 Q HN 0.342 8.605 8.270 -0.012 0.000 0.379 96 V N 8.081 128.028 119.914 0.055 0.000 2.250 96 V HA -0.546 3.655 4.120 0.134 0.000 0.253 96 V C 2.061 178.284 176.094 0.214 0.000 1.065 96 V CA 3.739 66.121 62.300 0.138 0.000 1.039 96 V CB -0.294 31.610 31.823 0.134 0.000 0.647 96 V HN 0.422 8.635 8.190 0.039 0.000 0.446 97 E N -0.901 119.367 120.200 0.114 0.000 2.038 97 E HA -0.223 4.199 4.350 0.120 0.000 0.195 97 E C 2.761 179.445 176.600 0.140 0.000 1.000 97 E CA 3.163 59.629 56.400 0.110 0.000 0.803 97 E CB -0.470 29.252 29.700 0.037 0.000 0.750 97 E HN 0.070 8.467 8.360 0.060 -0.001 0.448 98 L N -2.909 118.362 121.223 0.080 0.000 1.997 98 L HA -0.344 4.054 4.340 0.097 0.000 0.216 98 L C 2.889 179.732 176.870 -0.045 0.000 1.074 98 L CA 3.055 57.919 54.840 0.041 0.000 0.763 98 L CB -0.336 41.730 42.059 0.013 0.000 0.890 98 L HN -0.251 7.951 8.230 0.062 0.066 0.434 99 I N -4.340 116.190 120.570 -0.068 0.000 2.614 99 I HA -0.422 3.594 4.170 -0.256 0.000 0.258 99 I C 1.370 177.444 176.117 -0.072 0.000 1.189 99 I CA 3.202 64.418 61.300 -0.140 0.000 1.462 99 I CB -0.311 37.599 38.000 -0.149 0.000 1.092 99 I HN -0.340 7.854 8.210 -0.026 0.000 0.442 100 F N -1.111 118.811 119.950 -0.047 0.000 2.558 100 F HA -0.112 4.567 4.527 -0.020 -0.164 0.298 100 F C 0.836 176.643 175.800 0.011 0.000 1.119 100 F CA 2.826 60.816 58.000 -0.018 0.000 1.451 100 F CB 0.593 39.584 39.000 -0.014 0.000 1.091 100 F HN -0.225 8.061 8.300 0.238 0.157 0.563 101 L N -2.579 118.758 121.223 0.190 0.000 2.179 101 L HA -0.243 4.218 4.340 0.202 0.000 0.208 101 L C 0.779 177.802 176.870 0.254 0.000 1.096 101 L CA 2.167 57.130 54.840 0.203 0.000 0.779 101 L CB 0.048 42.229 42.059 0.203 0.000 0.922 101 L HN -0.692 7.449 8.230 0.146 0.176 0.443 102 L N -4.612 116.703 121.223 0.152 0.000 2.492 102 L HA -0.104 4.467 4.340 0.385 0.000 0.223 102 L C 1.430 178.378 176.870 0.131 0.000 1.132 102 L CA 1.031 55.983 54.840 0.186 0.000 0.850 102 L CB -0.492 41.588 42.059 0.035 0.000 0.966 102 L HN -0.690 7.572 8.230 0.053 0.000 0.454 103 E N -0.029 120.186 120.200 0.025 0.000 2.038 103 E HA -0.211 4.092 4.350 -0.079 0.000 0.195 103 E C -0.144 176.455 176.600 -0.002 0.000 1.000 103 E CA 4.755 61.122 56.400 -0.055 0.000 0.803 103 E CB -1.840 27.743 29.700 -0.195 0.000 0.750 103 E HN -0.461 7.741 8.360 0.019 0.169 0.448 104 P HA -0.106 4.278 4.420 -0.059 0.000 0.234 104 P C -0.241 176.975 177.300 -0.141 0.000 1.167 104 P CA 1.606 64.656 63.100 -0.082 0.000 0.763 104 P CB -0.358 31.259 31.700 -0.138 0.000 0.835 105 F N -4.769 115.191 119.950 0.017 0.000 2.714 105 F HA 0.137 4.679 4.527 0.026 0.000 0.294 105 F C 1.327 177.134 175.800 0.013 0.000 1.120 105 F CA 0.085 58.099 58.000 0.023 0.000 1.398 105 F CB 0.765 39.788 39.000 0.038 0.000 1.120 105 F HN -0.967 7.236 8.300 0.178 0.204 0.589 106 I N 0.165 120.831 120.570 0.160 0.000 2.208 106 I HA -0.587 3.637 4.170 0.090 0.000 0.245 106 I C 1.741 177.894 176.117 0.060 0.000 1.097 106 I CA 4.042 65.392 61.300 0.083 0.000 1.363 106 I CB -0.178 37.836 38.000 0.024 0.000 1.051 106 I HN -0.589 7.542 8.210 0.129 0.157 0.413 107 A N -1.039 121.806 122.820 0.042 0.000 1.940 107 A HA -0.322 4.008 4.320 0.017 0.000 0.219 107 A C 0.553 178.164 177.584 0.046 0.000 1.176 107 A CA 2.685 54.738 52.037 0.027 0.000 0.631 107 A CB -0.749 18.254 19.000 0.005 0.000 0.814 107 A HN 0.166 8.336 8.150 0.033 0.000 0.446 108 S N -3.157 112.595 115.700 0.086 0.000 2.420 108 S HA -0.256 4.263 4.470 0.082 0.000 0.237 108 S C 0.059 174.708 174.600 0.082 0.000 1.023 108 S CA 2.597 60.863 58.200 0.110 0.000 0.991 108 S CB -0.061 63.274 63.200 0.224 0.000 0.792 108 S HN -0.603 7.659 8.310 0.105 0.111 0.488 109 L N -1.562 119.702 121.223 0.068 0.000 2.454 109 L HA -0.021 4.344 4.340 0.040 0.000 0.256 109 L C -1.406 175.478 176.870 0.024 0.000 1.136 109 L CA -0.639 54.225 54.840 0.039 0.000 0.804 109 L CB 0.865 42.938 42.059 0.023 0.000 1.181 109 L HN -0.564 7.552 8.230 0.077 0.160 0.469 110 K N 0.000 120.408 120.400 0.013 0.000 2.780 110 K HA 0.000 4.327 4.320 0.011 0.000 0.191 110 K CA 0.000 56.292 56.287 0.009 0.000 0.838 110 K CB 0.000 32.505 32.500 0.009 0.000 1.064 110 K HN 0.000 8.255 8.250 0.009 0.000 0.543