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 2kfx_1_T DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGSISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRSMKDDS 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 4.498 4.480 0.030 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 D N 0.127 120.592 120.400 0.107 0.000 2.686 2 D HA -0.192 4.655 4.640 0.344 0.000 0.235 2 D C -0.348 176.068 176.300 0.193 0.000 1.160 2 D CA 0.831 54.971 54.000 0.234 0.000 0.645 2 D CB -0.793 40.116 40.800 0.181 0.000 1.039 2 D HN 0.060 8.485 8.370 0.092 0.000 0.423 3 D N -1.670 118.778 120.400 0.079 0.000 2.144 3 D HA -0.181 4.491 4.640 0.053 0.000 0.207 3 D C 1.590 177.880 176.300 -0.017 0.000 0.970 3 D CA 2.175 56.195 54.000 0.034 0.000 0.853 3 D CB -0.029 40.774 40.800 0.004 0.000 1.007 3 D HN 0.065 8.465 8.370 0.051 0.001 0.469 4 I N -3.040 117.457 120.570 -0.121 0.000 2.576 4 I HA -0.332 3.744 4.170 -0.157 0.000 0.263 4 I C 0.587 176.518 176.117 -0.310 0.000 1.183 4 I CA 2.449 63.603 61.300 -0.244 0.000 1.432 4 I CB -1.701 36.082 38.000 -0.362 0.000 1.100 4 I HN -0.052 8.094 8.210 -0.107 0.000 0.452 5 Y N -0.994 119.285 120.300 -0.035 0.000 2.262 5 Y HA -0.225 4.292 4.550 -0.056 0.000 0.295 5 Y C 1.831 177.705 175.900 -0.043 0.000 1.121 5 Y CA 2.175 60.246 58.100 -0.049 0.000 1.144 5 Y CB -0.372 38.053 38.460 -0.057 0.000 1.043 5 Y HN -0.514 7.667 8.280 -0.011 0.092 0.528 6 K N -0.731 119.745 120.400 0.127 0.000 2.280 6 K HA -0.350 4.010 4.320 0.066 0.000 0.202 6 K C 2.005 178.627 176.600 0.035 0.000 1.047 6 K CA 2.218 58.545 56.287 0.067 0.000 0.942 6 K CB -0.838 31.694 32.500 0.054 0.000 0.739 6 K HN -0.146 8.109 8.250 0.144 0.082 0.457 7 A N -2.111 120.717 122.820 0.013 0.000 1.933 7 A HA -0.176 4.145 4.320 0.001 0.000 0.218 7 A C 1.318 178.902 177.584 0.001 0.000 1.175 7 A CA 2.668 54.703 52.037 -0.004 0.000 0.628 7 A CB -0.833 18.148 19.000 -0.032 0.000 0.814 7 A HN -0.310 7.806 8.150 0.006 0.038 0.444 8 A N -2.704 120.118 122.820 0.004 0.000 1.970 8 A HA -0.106 4.216 4.320 0.003 0.000 0.216 8 A C 2.359 179.954 177.584 0.019 0.000 1.170 8 A CA 2.074 54.115 52.037 0.007 0.000 0.645 8 A CB -0.163 18.840 19.000 0.005 0.000 0.816 8 A HN -0.611 7.431 8.150 0.007 0.112 0.447 9 V N -1.125 118.805 119.914 0.025 0.000 2.568 9 V HA -0.494 3.641 4.120 0.025 0.000 0.253 9 V C 1.391 177.510 176.094 0.042 0.000 1.072 9 V CA 3.213 65.533 62.300 0.032 0.000 1.084 9 V CB -0.217 31.628 31.823 0.037 0.000 0.676 9 V HN -0.542 7.578 8.190 0.032 0.089 0.469 10 E N -3.069 117.152 120.200 0.034 0.000 2.274 10 E HA -0.214 4.159 4.350 0.038 0.000 0.194 10 E C 1.008 177.628 176.600 0.034 0.000 0.996 10 E CA 1.560 57.979 56.400 0.033 0.000 0.840 10 E CB -0.300 29.414 29.700 0.024 0.000 0.772 10 E HN -0.542 7.804 8.360 0.028 0.031 0.491 11 Q N -3.143 116.676 119.800 0.032 0.000 2.245 11 Q HA -0.144 4.214 4.340 0.031 0.000 0.201 11 Q C 1.041 177.071 176.000 0.050 0.000 0.955 11 Q CA 0.726 56.550 55.803 0.034 0.000 0.870 11 Q CB 0.824 29.578 28.738 0.027 0.000 0.945 11 Q HN -0.337 7.774 8.270 0.028 0.176 0.461 12 L N 0.376 121.636 121.223 0.061 0.000 2.418 12 L HA -0.133 4.266 4.340 0.098 0.000 0.274 12 L C -0.073 176.851 176.870 0.091 0.000 1.135 12 L CA 0.272 55.166 54.840 0.090 0.000 0.870 12 L CB -0.649 41.473 42.059 0.106 0.000 1.154 12 L HN -0.870 7.270 8.230 0.053 0.122 0.462 13 T N 5.156 119.765 114.554 0.092 0.000 5.766 13 T HA -0.081 4.308 4.350 0.065 0.000 0.333 13 T C 0.331 175.087 174.700 0.093 0.000 0.879 13 T CA 0.100 62.248 62.100 0.079 0.000 1.262 13 T CB 0.612 69.520 68.868 0.067 0.000 1.367 13 T HN 0.132 8.430 8.240 0.098 0.000 0.321 14 E N -2.852 117.398 120.200 0.084 0.000 2.568 14 E HA 0.148 4.560 4.350 0.104 0.000 0.220 14 E C 1.578 178.229 176.600 0.085 0.000 0.869 14 E CA 0.793 57.244 56.400 0.085 0.000 1.268 14 E CB 1.370 31.104 29.700 0.057 0.000 1.252 14 E HN 0.031 8.434 8.360 0.072 0.000 0.606 15 E N -0.702 119.543 120.200 0.074 0.000 2.107 15 E HA -0.307 4.072 4.350 0.049 0.000 0.191 15 E C 1.314 177.956 176.600 0.071 0.000 0.982 15 E CA 2.701 59.137 56.400 0.059 0.000 0.809 15 E CB -0.167 29.559 29.700 0.044 0.000 0.756 15 E HN 0.233 8.635 8.360 0.070 0.000 0.459 16 Q N -1.604 118.261 119.800 0.108 0.000 2.435 16 Q HA -0.112 4.252 4.340 0.039 0.000 0.207 16 Q C 1.433 177.588 176.000 0.258 0.000 0.956 16 Q CA 1.825 57.709 55.803 0.134 0.000 0.917 16 Q CB -1.024 27.834 28.738 0.200 0.000 0.997 16 Q HN 0.027 8.366 8.270 0.115 0.000 0.497 17 K N 0.135 120.699 120.400 0.272 0.000 2.031 17 K HA -0.269 4.412 4.320 0.601 0.000 0.205 17 K C 1.680 178.452 176.600 0.287 0.000 1.049 17 K CA 2.880 59.388 56.287 0.369 0.000 0.939 17 K CB -0.387 32.260 32.500 0.245 0.000 0.717 17 K HN -0.017 8.173 8.250 0.194 0.176 0.438 18 N N -1.421 117.368 118.700 0.149 0.000 2.430 18 N HA -0.269 4.527 4.740 0.093 0.000 0.186 18 N C 2.368 177.925 175.510 0.079 0.000 1.032 18 N CA 3.095 56.201 53.050 0.095 0.000 0.893 18 N CB -0.422 38.095 38.487 0.050 0.000 0.957 18 N HN -0.530 7.924 8.380 0.124 0.000 0.442 19 E N -0.152 120.065 120.200 0.028 0.000 2.072 19 E HA -0.206 4.101 4.350 -0.072 0.000 0.190 19 E C 2.112 178.650 176.600 -0.103 0.000 0.982 19 E CA 2.537 58.864 56.400 -0.122 0.000 0.803 19 E CB -0.452 29.053 29.700 -0.326 0.000 0.755 19 E HN -0.144 8.077 8.360 0.057 0.173 0.453 20 F N -0.435 119.674 119.950 0.264 0.000 2.074 20 F HA -0.233 4.499 4.527 0.341 0.000 0.293 20 F C 2.423 178.487 175.800 0.442 0.000 1.116 20 F CA 2.922 61.156 58.000 0.389 0.000 1.212 20 F CB -0.206 39.141 39.000 0.578 0.000 0.998 20 F HN -0.669 7.667 8.300 0.202 0.086 0.471 21 K N -1.588 119.138 120.400 0.543 0.000 2.144 21 K HA -0.498 3.983 4.320 0.268 0.000 0.209 21 K C 1.716 178.493 176.600 0.295 0.000 1.047 21 K CA 3.520 59.991 56.287 0.307 0.000 0.927 21 K CB -0.662 31.874 32.500 0.060 0.000 0.716 21 K HN -0.088 8.482 8.250 0.534 0.000 0.454 22 A N -2.329 120.620 122.820 0.216 0.000 1.969 22 A HA -0.017 4.578 4.320 0.108 -0.210 0.218 22 A C 1.746 179.426 177.584 0.160 0.000 1.169 22 A CA 2.325 54.444 52.037 0.137 0.000 0.635 22 A CB -0.568 18.474 19.000 0.070 0.000 0.810 22 A HN -0.635 7.619 8.150 0.203 0.019 0.445 23 A N -0.791 122.167 122.820 0.230 0.000 1.873 23 A HA -0.220 4.153 4.320 0.088 0.000 0.215 23 A C 1.862 179.605 177.584 0.265 0.000 1.186 23 A CA 2.636 54.794 52.037 0.201 0.000 0.616 23 A CB -0.767 18.385 19.000 0.253 0.000 0.823 23 A HN 0.221 8.382 8.150 0.291 0.164 0.442 24 F N -1.886 118.187 119.950 0.204 0.000 2.063 24 F HA -0.553 4.130 4.527 0.260 0.000 0.298 24 F C 2.164 178.052 175.800 0.146 0.000 1.109 24 F CA 4.559 62.664 58.000 0.175 0.000 1.212 24 F CB -0.583 38.445 39.000 0.046 0.000 0.973 24 F HN -0.618 8.057 8.300 0.625 0.000 0.480 25 D N -3.970 116.593 120.400 0.272 0.000 2.157 25 D HA -0.349 4.368 4.640 0.129 0.000 0.191 25 D C 1.388 177.728 176.300 0.067 0.000 1.004 25 D CA 2.853 56.933 54.000 0.134 0.000 0.854 25 D CB -0.756 40.093 40.800 0.082 0.000 0.936 25 D HN -0.644 7.909 8.370 0.305 0.000 0.446 26 I N -2.306 118.265 120.570 0.001 0.000 2.142 26 I HA -0.321 3.783 4.170 -0.111 0.000 0.240 26 I C 2.118 178.125 176.117 -0.183 0.000 1.078 26 I CA 0.546 61.755 61.300 -0.153 0.000 1.343 26 I CB -0.348 37.460 38.000 -0.320 0.000 1.046 26 I HN -0.486 7.648 8.210 0.034 0.096 0.405 27 F N -3.652 116.275 119.950 -0.038 0.000 2.333 27 F HA -0.246 4.254 4.527 -0.046 0.000 0.300 27 F C 0.742 176.535 175.800 -0.011 0.000 1.083 27 F CA 3.415 61.384 58.000 -0.051 0.000 1.395 27 F CB 0.269 39.191 39.000 -0.130 0.000 1.056 27 F HN -0.592 7.635 8.300 -0.026 0.058 0.529 28 V N -7.869 112.144 119.914 0.166 0.000 2.666 28 V HA 0.339 4.516 4.120 0.095 0.000 0.261 28 V C -1.594 174.547 176.094 0.078 0.000 0.892 28 V CA -1.146 61.225 62.300 0.119 0.000 0.937 28 V CB -0.565 31.345 31.823 0.145 0.000 1.063 28 V HN -0.155 7.963 8.190 0.159 0.167 0.494 29 L N -0.844 120.404 121.223 0.041 0.000 2.728 29 L HA 0.424 4.778 4.340 0.032 0.005 0.235 29 L C -0.140 176.741 176.870 0.018 0.000 1.197 29 L CA 0.105 54.959 54.840 0.023 0.000 0.992 29 L CB -1.348 40.711 42.059 -0.000 0.000 1.263 29 L HN 0.002 8.249 8.230 0.029 0.000 0.484 30 G N -2.037 106.778 108.800 0.026 0.000 3.988 30 G HA2 -0.117 3.852 3.960 0.016 0.000 0.195 30 G HA3 -0.117 3.851 3.960 0.015 0.000 0.195 30 G C -0.828 174.087 174.900 0.024 0.000 1.060 30 G CA 0.150 45.262 45.100 0.019 0.000 0.847 30 G HN -0.194 8.019 8.290 0.037 0.100 0.515 31 A N -0.148 122.693 122.820 0.035 0.000 2.332 31 A HA 0.242 4.580 4.320 0.031 0.000 0.258 31 A C 0.140 177.742 177.584 0.030 0.000 1.087 31 A CA -0.444 51.615 52.037 0.037 0.000 0.802 31 A CB 0.429 19.461 19.000 0.052 0.000 1.042 31 A HN -0.478 7.698 8.150 0.043 0.000 0.489 32 E N 1.946 122.162 120.200 0.026 0.000 1.992 32 E HA -0.309 4.051 4.350 0.016 0.000 0.202 32 E C 0.362 176.975 176.600 0.020 0.000 1.007 32 E CA 2.218 58.630 56.400 0.020 0.000 0.857 32 E CB 0.198 29.908 29.700 0.017 0.000 0.796 32 E HN 0.326 8.702 8.360 0.026 0.000 0.486 33 D N -1.837 118.577 120.400 0.023 0.000 2.113 33 D HA -0.087 4.561 4.640 0.013 0.000 0.206 33 D C 0.677 176.998 176.300 0.034 0.000 0.979 33 D CA 0.816 54.829 54.000 0.022 0.000 0.862 33 D CB 0.203 41.016 40.800 0.021 0.000 1.013 33 D HN -0.040 8.345 8.370 0.025 0.000 0.455 34 G N -1.631 107.201 108.800 0.054 0.000 3.977 34 G HA2 -0.186 3.833 3.960 0.098 0.000 0.224 34 G HA3 -0.186 3.830 3.960 0.094 0.000 0.224 34 G C -1.869 173.098 174.900 0.111 0.000 0.978 34 G CA -0.333 44.821 45.100 0.091 0.000 1.222 34 G HN -0.202 8.118 8.290 0.049 0.000 0.696 35 S N 0.355 116.101 115.700 0.078 0.000 2.448 35 S HA 0.053 4.569 4.470 0.077 0.000 0.279 35 S C -0.248 174.390 174.600 0.062 0.000 1.195 35 S CA -0.362 57.878 58.200 0.067 0.000 1.051 35 S CB 0.301 63.528 63.200 0.045 0.000 0.948 35 S HN -0.340 8.076 8.310 0.062 -0.069 0.493 36 I N 5.312 125.910 120.570 0.046 0.000 2.662 36 I HA 0.028 4.234 4.170 0.061 0.000 0.291 36 I C -0.591 175.531 176.117 0.009 0.000 1.046 36 I CA 0.229 61.541 61.300 0.019 0.000 1.361 36 I CB 1.131 39.074 38.000 -0.095 0.000 1.429 36 I HN 0.056 8.295 8.210 0.048 0.000 0.558 37 S N 0.939 116.653 115.700 0.023 0.000 2.615 37 S HA 0.210 4.683 4.470 0.004 0.000 0.269 37 S C 0.333 174.952 174.600 0.032 0.000 1.161 37 S CA -1.854 56.358 58.200 0.019 0.000 0.817 37 S CB 2.611 65.826 63.200 0.025 0.000 1.131 37 S HN -0.174 8.166 8.310 0.050 0.000 0.467 38 T N 0.664 115.232 114.554 0.023 0.000 3.026 38 T HA -0.314 4.056 4.350 0.033 0.000 0.271 38 T C 1.313 176.037 174.700 0.040 0.000 1.149 38 T CA 2.718 64.836 62.100 0.030 0.000 1.088 38 T CB -0.188 68.692 68.868 0.020 0.000 0.857 38 T HN 0.638 8.887 8.240 0.015 0.000 0.551 39 K N 0.949 121.374 120.400 0.042 0.000 2.005 39 K HA -0.139 4.201 4.320 0.033 0.000 0.206 39 K C 0.852 177.486 176.600 0.056 0.000 1.044 39 K CA 2.958 59.270 56.287 0.041 0.000 0.942 39 K CB -0.339 32.182 32.500 0.035 0.000 0.727 39 K HN -0.043 8.120 8.250 0.039 0.110 0.439 40 E N -2.944 117.304 120.200 0.081 0.000 2.502 40 E HA 0.007 4.396 4.350 0.064 0.000 0.194 40 E C 1.414 178.131 176.600 0.195 0.000 1.062 40 E CA -0.137 56.328 56.400 0.108 0.000 0.867 40 E CB -0.254 29.523 29.700 0.128 0.000 0.888 40 E HN -0.412 7.995 8.360 0.078 0.000 0.510 41 L N 0.700 122.034 121.223 0.184 0.000 1.982 41 L HA -0.078 4.550 4.340 0.481 0.000 0.206 41 L C 1.569 178.546 176.870 0.178 0.000 1.078 41 L CA 2.661 57.650 54.840 0.248 0.000 0.749 41 L CB -0.632 41.500 42.059 0.121 0.000 0.894 41 L HN -0.218 7.901 8.230 0.120 0.183 0.436 42 G N -4.314 104.543 108.800 0.095 0.000 2.564 42 G HA2 -0.402 3.596 3.960 0.062 0.000 0.216 42 G HA3 -0.402 3.584 3.960 0.042 0.000 0.216 42 G C 0.353 175.271 174.900 0.030 0.000 1.124 42 G CA 1.935 47.069 45.100 0.057 0.000 0.764 42 G HN -0.346 7.993 8.290 0.081 0.000 0.550 43 K N -0.965 119.448 120.400 0.022 0.000 2.062 43 K HA -0.175 4.131 4.320 -0.024 0.000 0.205 43 K C 1.425 177.970 176.600 -0.092 0.000 1.051 43 K CA 2.571 58.839 56.287 -0.032 0.000 0.941 43 K CB 0.072 32.550 32.500 -0.038 0.000 0.719 43 K HN -0.193 7.958 8.250 0.057 0.134 0.440 44 V N -0.033 119.789 119.914 -0.153 0.000 2.407 44 V HA -0.333 3.616 4.120 -0.285 0.000 0.245 44 V C 2.452 178.491 176.094 -0.091 0.000 1.041 44 V CA 3.600 65.740 62.300 -0.266 0.000 1.040 44 V CB 0.156 31.560 31.823 -0.698 0.000 0.671 44 V HN -0.243 7.894 8.190 -0.089 0.000 0.455 45 M N -1.875 117.729 119.600 0.007 0.000 2.530 45 M HA -0.354 4.150 4.480 0.039 0.000 0.261 45 M C 1.782 178.084 176.300 0.005 0.000 1.067 45 M CA 1.997 57.316 55.300 0.032 0.000 1.071 45 M CB -1.351 31.286 32.600 0.061 0.000 1.405 45 M HN -0.665 7.656 8.290 0.051 0.000 0.478 46 R N 0.208 120.699 120.500 -0.015 0.000 2.073 46 R HA -0.128 4.393 4.340 -0.006 -0.185 0.229 46 R C 2.454 178.740 176.300 -0.023 0.000 1.120 46 R CA 2.945 59.035 56.100 -0.017 0.000 0.967 46 R CB -0.104 30.182 30.300 -0.022 0.000 0.862 46 R HN -0.402 7.661 8.270 -0.027 0.191 0.436 47 M N -1.280 118.296 119.600 -0.040 0.000 2.279 47 M HA -0.349 4.111 4.480 -0.034 0.000 0.264 47 M C 1.726 178.012 176.300 -0.024 0.000 1.062 47 M CA 2.761 58.037 55.300 -0.039 0.000 1.099 47 M CB -0.212 32.352 32.600 -0.060 0.000 1.394 47 M HN -0.577 7.679 8.290 -0.056 0.000 0.426 48 L N -1.910 119.303 121.223 -0.016 0.000 1.960 48 L HA -0.062 4.274 4.340 -0.005 0.000 0.209 48 L C 1.427 178.296 176.870 -0.001 0.000 1.090 48 L CA 1.792 56.630 54.840 -0.004 0.000 0.759 48 L CB 0.476 42.541 42.059 0.009 0.000 0.892 48 L HN -0.574 7.518 8.230 -0.018 0.126 0.436 49 G N -6.311 102.491 108.800 0.003 0.000 4.820 49 G HA2 -0.057 3.904 3.960 0.000 0.000 0.223 49 G HA3 -0.057 3.906 3.960 0.004 0.000 0.223 49 G C -1.311 173.593 174.900 0.007 0.000 1.029 49 G CA 0.290 45.392 45.100 0.003 0.000 1.144 49 G HN -0.643 7.651 8.290 0.006 0.000 0.618 50 Q N -0.615 119.191 119.800 0.009 0.000 2.495 50 Q HA 0.368 4.715 4.340 0.011 0.000 0.287 50 Q C -2.104 173.904 176.000 0.013 0.000 1.078 50 Q CA -1.670 54.141 55.803 0.013 0.000 0.793 50 Q CB 4.207 32.957 28.738 0.020 0.000 1.459 50 Q HN -0.187 8.088 8.270 0.008 0.000 0.422 51 N N -0.876 117.833 118.700 0.014 0.000 2.968 51 N HA 0.112 4.862 4.740 0.017 0.000 0.192 51 N C -2.387 173.131 175.510 0.014 0.000 1.357 51 N CA -0.958 52.100 53.050 0.014 0.000 1.069 51 N CB 0.801 39.293 38.487 0.008 0.000 1.596 51 N HN 0.305 8.693 8.380 0.014 0.000 0.588 52 P HA 0.204 4.631 4.420 0.012 0.000 0.289 52 P C -0.574 176.735 177.300 0.015 0.000 1.299 52 P CA -0.384 62.725 63.100 0.015 0.000 0.766 52 P CB 0.965 32.675 31.700 0.016 0.000 1.226 53 T N -0.426 114.136 114.554 0.013 0.000 2.899 53 T HA 0.186 4.543 4.350 0.012 0.000 0.295 53 T C 0.079 174.787 174.700 0.014 0.000 1.033 53 T CA -2.858 59.249 62.100 0.012 0.000 1.084 53 T CB 1.302 70.175 68.868 0.009 0.000 0.979 53 T HN -0.120 8.292 8.240 0.011 -0.166 0.532 54 P HA -0.051 4.381 4.420 0.019 0.000 0.234 54 P C 0.749 178.056 177.300 0.011 0.000 1.167 54 P CA 1.601 64.710 63.100 0.015 0.000 0.763 54 P CB -0.015 31.695 31.700 0.016 0.000 0.835 55 E N -0.861 119.344 120.200 0.009 0.000 2.170 55 E HA -0.197 4.157 4.350 0.006 0.000 0.191 55 E C 1.223 177.827 176.600 0.006 0.000 0.981 55 E CA 2.226 58.630 56.400 0.007 0.000 0.830 55 E CB 0.053 29.756 29.700 0.006 0.000 0.775 55 E HN 0.040 8.328 8.360 0.010 0.078 0.470 56 E N -1.246 118.958 120.200 0.007 0.000 2.051 56 E HA -0.164 4.383 4.350 0.005 -0.194 0.189 56 E C 2.620 179.224 176.600 0.007 0.000 0.979 56 E CA 2.153 58.557 56.400 0.007 0.000 0.803 56 E CB 0.376 30.081 29.700 0.008 0.000 0.761 56 E HN -0.741 7.624 8.360 0.009 0.000 0.451 57 L N -0.971 120.258 121.223 0.010 0.000 2.042 57 L HA -0.398 3.948 4.340 0.011 0.000 0.210 57 L C 2.101 178.973 176.870 0.003 0.000 1.076 57 L CA 2.941 57.787 54.840 0.010 0.000 0.749 57 L CB -0.486 41.585 42.059 0.019 0.000 0.893 57 L HN -0.606 7.631 8.230 0.013 0.000 0.432 58 Q N -0.721 119.081 119.800 0.003 0.000 2.217 58 Q HA -0.424 3.913 4.340 -0.004 0.000 0.209 58 Q C 1.968 177.965 176.000 -0.006 0.000 0.988 58 Q CA 2.820 58.622 55.803 -0.002 0.000 0.878 58 Q CB -1.035 27.703 28.738 0.001 0.000 0.909 58 Q HN -0.293 7.974 8.270 0.006 0.006 0.424 59 E N -0.963 119.235 120.200 -0.004 0.000 2.153 59 E HA -0.330 4.015 4.350 -0.007 0.000 0.194 59 E C 2.628 179.221 176.600 -0.011 0.000 0.988 59 E CA 2.490 58.886 56.400 -0.006 0.000 0.811 59 E CB -0.402 29.296 29.700 -0.003 0.000 0.746 59 E HN -0.292 7.916 8.360 -0.001 0.151 0.466 60 M N -2.858 116.735 119.600 -0.011 0.000 2.349 60 M HA -0.136 4.566 4.480 -0.019 -0.233 0.266 60 M C 2.172 178.456 176.300 -0.027 0.000 1.076 60 M CA 2.125 57.414 55.300 -0.018 0.000 1.126 60 M CB 0.199 32.791 32.600 -0.014 0.000 1.392 60 M HN 0.329 8.465 8.290 -0.007 0.149 0.440 61 I N -2.525 118.030 120.570 -0.025 0.000 3.226 61 I HA -0.212 3.937 4.170 -0.035 0.000 0.277 61 I C 1.560 177.663 176.117 -0.024 0.000 1.243 61 I CA 1.248 62.531 61.300 -0.029 0.000 1.459 61 I CB -0.233 37.751 38.000 -0.028 0.000 1.093 61 I HN -0.961 7.105 8.210 -0.019 0.133 0.453 62 D N 0.368 120.757 120.400 -0.019 0.000 2.317 62 D HA -0.224 4.407 4.640 -0.016 0.000 0.211 62 D C 0.624 176.911 176.300 -0.021 0.000 0.966 62 D CA 2.856 56.846 54.000 -0.017 0.000 0.876 62 D CB 0.562 41.355 40.800 -0.012 0.000 0.927 62 D HN 0.140 8.272 8.370 -0.017 0.228 0.519 63 E N -2.490 117.695 120.200 -0.025 0.000 2.122 63 E HA -0.139 4.197 4.350 -0.024 0.000 0.190 63 E C 1.893 178.468 176.600 -0.041 0.000 0.977 63 E CA 2.098 58.480 56.400 -0.029 0.000 0.820 63 E CB 0.049 29.732 29.700 -0.029 0.000 0.770 63 E HN -0.617 7.690 8.360 -0.025 0.037 0.462 64 V N -6.777 113.108 119.914 -0.049 0.000 2.725 64 V HA 0.072 4.142 4.120 -0.083 0.000 0.247 64 V C 0.204 176.264 176.094 -0.056 0.000 1.058 64 V CA 0.158 62.417 62.300 -0.067 0.000 1.080 64 V CB 0.050 31.828 31.823 -0.074 0.000 0.713 64 V HN -0.714 7.450 8.190 -0.043 0.000 0.465 65 D N 2.847 123.224 120.400 -0.038 0.000 2.551 65 D HA -0.147 4.660 4.640 -0.027 -0.184 0.248 65 D C 0.370 176.652 176.300 -0.030 0.000 1.238 65 D CA 0.996 54.978 54.000 -0.028 0.000 1.236 65 D CB -1.906 38.883 40.800 -0.019 0.000 1.133 65 D HN -0.339 8.011 8.370 -0.034 0.000 0.504 66 E N 2.459 122.635 120.200 -0.040 0.000 2.322 66 E HA -0.066 4.266 4.350 -0.031 0.000 0.195 66 E C -0.991 175.594 176.600 -0.026 0.000 1.198 66 E CA 0.668 57.046 56.400 -0.037 0.000 1.132 66 E CB -1.433 28.234 29.700 -0.054 0.000 1.213 66 E HN 0.206 8.511 8.360 -0.050 0.024 0.450 67 D N -3.999 116.390 120.400 -0.019 0.000 2.557 67 D HA 0.002 4.635 4.640 -0.011 0.000 0.317 67 D C 0.244 176.539 176.300 -0.008 0.000 1.403 67 D CA -0.244 53.749 54.000 -0.012 0.000 0.886 67 D CB -0.370 40.423 40.800 -0.011 0.000 1.363 67 D HN -0.789 7.424 8.370 -0.019 0.145 0.458 68 G N 2.057 110.851 108.800 -0.009 0.000 2.220 68 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.248 68 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.248 68 G C 0.103 175.001 174.900 -0.003 0.000 0.791 68 G CA 1.526 46.622 45.100 -0.006 0.000 1.197 68 G HN -0.293 7.989 8.290 -0.013 0.000 0.336 69 S N 2.117 117.816 115.700 -0.003 0.000 2.733 69 S HA -0.037 4.434 4.470 0.002 0.000 0.270 69 S C 0.866 175.467 174.600 0.002 0.000 1.062 69 S CA -0.606 57.595 58.200 0.001 0.000 1.256 69 S CB 1.329 64.531 63.200 0.003 0.000 1.187 69 S HN -0.263 8.044 8.310 -0.005 0.000 0.666 70 G N 4.215 113.015 108.800 -0.001 0.000 2.333 70 G HA2 -0.397 3.634 3.960 -0.005 0.000 0.296 70 G HA3 -0.397 3.564 3.960 0.001 0.000 0.296 70 G C -1.729 173.172 174.900 0.001 0.000 1.059 70 G CA 0.895 45.994 45.100 -0.001 0.000 1.050 70 G HN -0.124 8.243 8.290 -0.003 -0.079 0.508 71 T N -5.369 109.185 114.554 0.000 0.000 2.762 71 T HA 0.507 5.098 4.350 0.001 -0.240 0.301 71 T C -1.235 173.468 174.700 0.005 0.000 1.299 71 T CA -2.064 60.039 62.100 0.005 0.000 1.005 71 T CB 3.940 72.819 68.868 0.019 0.000 1.377 71 T HN -0.482 8.154 8.240 -0.002 -0.397 0.504 72 V N 1.297 121.220 119.914 0.015 0.000 2.629 72 V HA 0.265 4.414 4.120 0.049 0.000 0.263 72 V C -1.213 174.957 176.094 0.127 0.000 0.959 72 V CA -1.020 61.303 62.300 0.039 0.000 0.869 72 V CB 1.347 33.151 31.823 -0.031 0.000 1.060 72 V HN 0.212 8.413 8.190 0.019 0.000 0.474 73 D N 4.311 124.797 120.400 0.144 0.000 2.354 73 D HA -0.040 4.742 4.640 0.238 0.000 0.247 73 D C 0.576 177.039 176.300 0.271 0.000 1.138 73 D CA -2.158 51.960 54.000 0.197 0.000 0.958 73 D CB 1.213 42.080 40.800 0.112 0.000 1.144 73 D HN -0.497 7.930 8.370 0.095 0.000 0.458 74 F N -0.976 118.987 119.950 0.021 0.000 2.481 74 F HA -0.335 4.215 4.527 0.037 0.000 0.297 74 F C -0.206 175.647 175.800 0.087 0.000 1.095 74 F CA 2.566 60.521 58.000 -0.075 0.000 1.465 74 F CB 0.358 39.125 39.000 -0.389 0.000 1.098 74 F HN 0.240 8.656 8.300 0.193 0.000 0.585 75 D N -0.961 119.476 120.400 0.061 0.000 2.162 75 D HA -0.169 4.438 4.640 -0.055 0.000 0.252 75 D C 2.121 178.367 176.300 -0.090 0.000 1.095 75 D CA 2.929 56.913 54.000 -0.026 0.000 0.928 75 D CB -0.504 40.303 40.800 0.013 0.000 0.989 75 D HN -0.176 8.276 8.370 0.127 -0.006 0.401 76 E N 0.306 120.471 120.200 -0.058 0.000 2.394 76 E HA -0.406 3.831 4.350 -0.189 0.000 0.202 76 E C 2.100 178.633 176.600 -0.112 0.000 1.029 76 E CA 2.102 58.435 56.400 -0.112 0.000 0.855 76 E CB -0.852 28.804 29.700 -0.074 0.000 0.770 76 E HN -0.483 7.997 8.360 -0.023 -0.135 0.527 77 F N 1.937 121.771 119.950 -0.194 0.000 2.051 77 F HA -0.414 4.013 4.527 -0.167 0.000 0.296 77 F C 1.162 176.781 175.800 -0.303 0.000 1.122 77 F CA 3.555 61.434 58.000 -0.201 0.000 1.201 77 F CB 0.061 39.020 39.000 -0.068 0.000 0.978 77 F HN -0.749 7.590 8.300 0.102 0.022 0.472 78 L N -2.611 118.317 121.223 -0.493 0.000 2.051 78 L HA -0.509 3.373 4.340 -0.763 0.000 0.214 78 L C 2.083 178.667 176.870 -0.477 0.000 1.076 78 L CA 3.175 57.665 54.840 -0.583 0.000 0.758 78 L CB -0.791 41.008 42.059 -0.435 0.000 0.890 78 L HN -0.526 7.508 8.230 -0.327 0.000 0.433 79 V N -2.088 117.582 119.914 -0.407 0.000 2.282 79 V HA -0.571 3.335 4.120 -0.357 0.000 0.249 79 V C 1.894 177.800 176.094 -0.313 0.000 1.057 79 V CA 4.211 66.269 62.300 -0.404 0.000 1.032 79 V CB -0.889 30.615 31.823 -0.532 0.000 0.645 79 V HN -0.672 7.285 8.190 -0.380 0.006 0.447 80 M N -0.507 118.872 119.600 -0.367 0.000 2.110 80 M HA -0.567 3.784 4.480 -0.215 0.000 0.257 80 M C 1.871 177.991 176.300 -0.300 0.000 1.071 80 M CA 4.064 59.173 55.300 -0.317 0.000 1.096 80 M CB -0.193 32.177 32.600 -0.384 0.000 1.300 80 M HN -0.673 7.298 8.290 -0.403 0.078 0.411 81 M N -1.601 117.728 119.600 -0.451 0.000 2.065 81 M HA -0.374 3.960 4.480 -0.244 0.000 0.259 81 M C 2.162 178.354 176.300 -0.179 0.000 1.071 81 M CA 3.550 58.652 55.300 -0.330 0.000 1.109 81 M CB -0.801 31.511 32.600 -0.480 0.000 1.313 81 M HN -0.733 7.147 8.290 -0.683 0.000 0.408 82 V N -0.861 118.954 119.914 -0.165 0.000 2.313 82 V HA -0.657 3.437 4.120 -0.043 0.000 0.253 82 V C 2.016 178.112 176.094 0.003 0.000 1.070 82 V CA 4.410 66.685 62.300 -0.040 0.000 1.057 82 V CB -1.049 30.810 31.823 0.060 0.000 0.653 82 V HN 0.256 8.296 8.190 -0.250 0.000 0.450 83 R N -0.382 120.121 120.500 0.006 0.000 2.092 83 R HA -0.428 3.949 4.340 0.062 0.000 0.226 83 R C 2.572 178.864 176.300 -0.014 0.000 1.140 83 R CA 4.162 60.277 56.100 0.024 0.000 0.910 83 R CB -0.204 30.104 30.300 0.014 0.000 0.822 83 R HN 0.351 8.586 8.270 -0.042 0.010 0.433 84 S N -0.315 115.362 115.700 -0.038 0.000 2.407 84 S HA -0.360 4.251 4.470 -0.022 -0.154 0.235 84 S C 2.116 176.704 174.600 -0.020 0.000 1.036 84 S CA 3.263 61.444 58.200 -0.030 0.000 1.013 84 S CB -0.166 63.010 63.200 -0.041 0.000 0.820 84 S HN -0.314 7.959 8.310 -0.062 0.000 0.476 85 M N 0.322 119.907 119.600 -0.024 0.000 2.101 85 M HA -0.260 4.219 4.480 -0.002 0.000 0.259 85 M C 1.700 177.994 176.300 -0.009 0.000 1.083 85 M CA 1.989 57.282 55.300 -0.011 0.000 1.114 85 M CB -0.298 32.294 32.600 -0.013 0.000 1.281 85 M HN 0.206 8.345 8.290 -0.040 0.127 0.422 86 K N -2.245 118.147 120.400 -0.013 0.000 2.286 86 K HA -0.267 4.043 4.320 -0.017 0.000 0.203 86 K C -0.018 176.572 176.600 -0.017 0.000 1.045 86 K CA 1.654 57.930 56.287 -0.018 0.000 0.935 86 K CB 0.370 32.851 32.500 -0.032 0.000 0.737 86 K HN -0.291 7.951 8.250 -0.014 0.000 0.460 87 D N -2.044 118.348 120.400 -0.013 0.000 2.333 87 D HA 0.180 4.813 4.640 -0.011 0.000 0.225 87 D C -2.140 174.154 176.300 -0.009 0.000 1.345 87 D CA -0.244 53.749 54.000 -0.011 0.000 0.971 87 D CB 2.740 43.532 40.800 -0.013 0.000 1.451 87 D HN -0.022 8.195 8.370 -0.012 0.146 0.561 88 D N 0.894 121.289 120.400 -0.007 0.000 2.341 88 D HA -0.016 4.702 4.640 -0.008 -0.083 0.245 88 D C -1.588 174.709 176.300 -0.006 0.000 1.106 88 D CA 0.197 54.193 54.000 -0.006 0.000 0.905 88 D CB 0.978 41.777 40.800 -0.002 0.000 1.202 88 D HN 0.115 8.482 8.370 -0.006 0.000 0.426 89 S N 0.000 115.696 115.700 -0.006 0.000 2.498 89 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 89 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 89 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 89 S HN 0.000 8.306 8.310 -0.007 0.000 0.517