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 2kqn_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIN NYLIWYQQKP GQAPKLLIYD DATA SEQUENCE ASTLETGVPS RFSGSGSGTE FTFTISSLQP EDLATYYcQQ YDNLPYTFGQ DATA SEQUENCE GTKLEIKR 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 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 2 I N 0.818 121.396 120.570 0.014 0.000 2.396 2 I HA -0.011 4.174 4.170 0.024 0.000 0.289 2 I C -0.960 175.165 176.117 0.013 0.000 1.056 2 I CA 0.059 61.372 61.300 0.022 0.000 1.365 2 I CB 0.496 38.517 38.000 0.035 0.000 1.407 2 I HN 0.393 8.613 8.210 0.016 0.000 0.509 3 Q N 7.043 126.854 119.800 0.017 0.000 2.293 3 Q HA 0.116 4.459 4.340 0.006 0.000 0.251 3 Q C -1.070 174.943 176.000 0.023 0.000 0.930 3 Q CA -0.111 55.702 55.803 0.016 0.000 0.893 3 Q CB 1.144 29.895 28.738 0.021 0.000 1.215 3 Q HN 0.395 8.678 8.270 0.022 0.000 0.425 4 M N 4.001 123.608 119.600 0.012 0.000 2.055 4 M HA 0.257 4.886 4.480 0.036 -0.127 0.346 4 M C -0.368 175.959 176.300 0.044 0.000 1.074 4 M CA -0.819 54.491 55.300 0.017 0.000 1.009 4 M CB 0.365 32.945 32.600 -0.033 0.000 1.423 4 M HN 0.404 8.696 8.290 0.003 0.000 0.410 5 T N 8.282 122.879 114.554 0.071 0.000 2.753 5 T HA 0.272 4.665 4.350 0.072 0.000 0.297 5 T C -1.863 172.909 174.700 0.120 0.000 0.981 5 T CA -0.029 62.121 62.100 0.083 0.000 0.956 5 T CB 0.241 69.154 68.868 0.076 0.000 0.936 5 T HN 0.962 9.145 8.240 0.082 0.106 0.463 6 Q N 7.896 127.775 119.800 0.131 0.000 2.316 6 Q HA 0.594 5.235 4.340 0.220 -0.169 0.264 6 Q C -1.258 174.841 176.000 0.164 0.000 0.987 6 Q CA -1.104 54.810 55.803 0.184 0.000 0.852 6 Q CB 2.737 31.604 28.738 0.215 0.000 1.287 6 Q HN 0.520 8.858 8.270 0.113 0.000 0.448 7 S N 5.481 121.286 115.700 0.175 0.000 2.548 7 S HA 0.638 5.181 4.470 0.122 0.000 0.286 7 S C -2.626 172.060 174.600 0.143 0.000 1.098 7 S CA -2.738 55.544 58.200 0.137 0.000 0.930 7 S CB 1.952 65.219 63.200 0.110 0.000 1.070 7 S HN 1.032 9.358 8.310 0.211 0.111 0.480 8 P HA 0.365 4.837 4.420 0.086 0.000 0.289 8 P C 0.434 177.796 177.300 0.103 0.000 1.299 8 P CA -0.937 62.220 63.100 0.095 0.000 0.766 8 P CB 0.769 32.515 31.700 0.077 0.000 1.226 9 S N -0.868 114.883 115.700 0.085 0.000 2.383 9 S HA 0.155 4.981 4.470 0.093 -0.300 0.227 9 S C 0.370 175.025 174.600 0.091 0.000 1.026 9 S CA 2.917 61.168 58.200 0.085 0.000 0.981 9 S CB 0.301 63.541 63.200 0.066 0.000 0.818 9 S HN 0.296 8.650 8.310 0.073 0.000 0.472 10 S N -2.449 113.302 115.700 0.085 0.000 2.560 10 S HA 0.644 5.378 4.470 0.106 -0.201 0.283 10 S C -1.831 172.815 174.600 0.076 0.000 1.141 10 S CA -0.374 57.879 58.200 0.087 0.000 0.902 10 S CB 2.231 65.476 63.200 0.075 0.000 1.104 10 S HN -0.663 7.682 8.310 0.076 0.011 0.454 11 L N -1.794 119.478 121.223 0.081 0.000 2.445 11 L HA 0.679 5.052 4.340 0.055 0.000 0.262 11 L C -1.921 174.988 176.870 0.064 0.000 0.974 11 L CA -1.046 53.832 54.840 0.065 0.000 0.822 11 L CB 3.730 45.825 42.059 0.059 0.000 1.339 11 L HN 0.475 8.764 8.230 0.097 0.000 0.409 12 S N 1.989 117.719 115.700 0.049 0.000 2.501 12 S HA 0.691 5.372 4.470 0.059 -0.176 0.301 12 S C -1.178 173.441 174.600 0.032 0.000 1.096 12 S CA -0.561 57.666 58.200 0.046 0.000 1.063 12 S CB 1.743 64.967 63.200 0.040 0.000 1.042 12 S HN 0.331 8.665 8.310 0.041 0.000 0.494 13 A N 5.591 128.430 122.820 0.032 0.000 2.455 13 A HA 0.590 5.063 4.320 0.007 -0.148 0.300 13 A C -1.948 175.645 177.584 0.015 0.000 1.040 13 A CA -1.185 50.861 52.037 0.014 0.000 0.697 13 A CB 3.144 22.146 19.000 0.004 0.000 1.265 13 A HN 1.082 9.143 8.150 0.044 0.116 0.407 14 S N 1.136 116.838 115.700 0.004 0.000 2.652 14 S HA 0.079 4.557 4.470 0.014 0.000 0.270 14 S C 0.218 174.815 174.600 -0.005 0.000 1.243 14 S CA -1.878 56.325 58.200 0.005 0.000 0.999 14 S CB 1.246 64.447 63.200 0.002 0.000 0.973 14 S HN -0.012 8.297 8.310 -0.002 0.000 0.544 15 V N 3.675 123.589 119.914 -0.001 0.000 2.555 15 V HA -0.411 3.804 4.120 -0.013 -0.103 0.299 15 V C 0.916 176.996 176.094 -0.024 0.000 1.012 15 V CA 2.125 64.418 62.300 -0.011 0.000 1.180 15 V CB -2.213 29.608 31.823 -0.004 0.000 0.887 15 V HN 0.674 8.867 8.190 0.006 0.000 0.476 16 G N 7.249 116.024 108.800 -0.041 0.000 2.213 16 G HA2 -0.346 3.577 3.960 -0.061 0.000 0.226 16 G HA3 -0.346 3.590 3.960 -0.039 0.000 0.226 16 G C -1.323 173.543 174.900 -0.056 0.000 0.992 16 G CA -0.371 44.699 45.100 -0.050 0.000 0.632 16 G HN 0.747 8.884 8.290 -0.049 0.123 0.511 17 D N 0.899 121.268 120.400 -0.051 0.000 2.312 17 D HA 0.181 4.792 4.640 -0.048 0.000 0.248 17 D C -1.414 174.841 176.300 -0.075 0.000 1.086 17 D CA -0.337 53.633 54.000 -0.051 0.000 0.948 17 D CB 1.843 42.624 40.800 -0.031 0.000 1.162 17 D HN -0.034 8.137 8.370 -0.042 0.173 0.446 18 R N 1.280 121.735 120.500 -0.076 0.000 2.407 18 R HA 0.518 4.957 4.340 -0.134 -0.180 0.303 18 R C -0.558 175.688 176.300 -0.089 0.000 0.981 18 R CA -0.741 55.298 56.100 -0.102 0.000 0.905 18 R CB 1.540 31.782 30.300 -0.096 0.000 1.099 18 R HN 0.075 8.309 8.270 -0.060 0.000 0.459 19 V N 6.637 126.480 119.914 -0.118 0.000 2.555 19 V HA 0.232 4.322 4.120 -0.050 0.000 0.302 19 V C -1.572 174.459 176.094 -0.104 0.000 1.038 19 V CA -0.861 61.387 62.300 -0.087 0.000 0.887 19 V CB 3.490 35.267 31.823 -0.078 0.000 0.991 19 V HN 1.025 9.000 8.190 -0.166 0.115 0.434 20 T N 8.128 122.653 114.554 -0.049 0.000 2.881 20 T HA 0.557 5.061 4.350 -0.086 -0.206 0.291 20 T C -1.244 173.477 174.700 0.035 0.000 0.990 20 T CA -0.411 61.666 62.100 -0.037 0.000 0.976 20 T CB 1.323 70.169 68.868 -0.036 0.000 0.970 20 T HN 0.124 8.351 8.240 -0.022 0.000 0.438 21 I N 7.542 128.160 120.570 0.080 0.000 2.603 21 I HA 0.305 4.655 4.170 0.139 -0.096 0.300 21 I C -1.617 174.617 176.117 0.194 0.000 1.017 21 I CA -1.461 59.930 61.300 0.151 0.000 1.098 21 I CB 3.699 41.816 38.000 0.194 0.000 1.279 21 I HN 1.263 9.388 8.210 0.055 0.118 0.437 22 T N 7.064 121.766 114.554 0.247 0.000 2.841 22 T HA 0.731 5.474 4.350 0.332 -0.194 0.285 22 T C -1.957 172.970 174.700 0.378 0.000 0.991 22 T CA -0.350 61.925 62.100 0.292 0.000 0.966 22 T CB 1.704 70.675 68.868 0.173 0.000 0.962 22 T HN 0.840 9.215 8.240 0.224 0.000 0.438 23 c N 7.853 126.762 118.600 0.514 0.000 2.379 23 c HA 0.876 5.833 4.570 0.298 -0.208 0.323 23 c C -2.077 172.227 174.090 0.356 0.000 1.262 23 c CA -2.680 53.892 56.329 0.406 0.000 1.581 23 c CB 2.280 44.971 42.510 0.303 0.000 2.221 23 c HN 1.158 9.649 8.230 0.623 0.113 0.497 24 Q N 6.598 126.536 119.800 0.231 0.000 2.330 24 Q HA 1.107 5.870 4.340 0.152 -0.332 0.269 24 Q C -0.779 175.317 176.000 0.160 0.000 1.022 24 Q CA -2.191 53.712 55.803 0.166 0.000 0.796 24 Q CB 4.020 32.814 28.738 0.092 0.000 1.271 24 Q HN 1.061 9.322 8.270 0.189 0.122 0.450 25 A N 5.318 128.250 122.820 0.186 0.000 2.293 25 A HA 0.852 5.477 4.320 0.118 -0.235 0.302 25 A C -0.550 177.083 177.584 0.082 0.000 1.119 25 A CA -1.804 50.323 52.037 0.151 0.000 0.823 25 A CB 1.357 20.498 19.000 0.235 0.000 1.097 25 A HN 0.424 8.567 8.150 0.186 0.118 0.491 26 S N 0.376 116.112 115.700 0.060 0.000 2.371 26 S HA -0.204 4.288 4.470 0.036 0.000 0.224 26 S C 0.207 174.828 174.600 0.035 0.000 1.029 26 S CA 1.979 60.203 58.200 0.039 0.000 0.978 26 S CB 0.407 63.625 63.200 0.030 0.000 0.833 26 S HN 0.108 8.453 8.310 0.058 0.000 0.466 27 Q N -1.243 118.583 119.800 0.043 0.000 2.394 27 Q HA 0.148 4.505 4.340 0.028 0.000 0.273 27 Q C -1.937 174.096 176.000 0.055 0.000 1.089 27 Q CA -1.535 54.291 55.803 0.039 0.000 0.812 27 Q CB 2.817 31.576 28.738 0.034 0.000 1.353 27 Q HN -0.475 7.826 8.270 0.053 0.000 0.438 28 D N 3.295 123.720 120.400 0.043 0.000 2.383 28 D HA -0.087 4.720 4.640 0.068 -0.126 0.252 28 D C 0.374 176.719 176.300 0.075 0.000 1.166 28 D CA 1.338 55.369 54.000 0.051 0.000 0.879 28 D CB 0.309 41.119 40.800 0.017 0.000 1.164 28 D HN 0.271 8.659 8.370 0.030 0.000 0.462 29 I N -1.480 119.159 120.570 0.115 0.000 3.856 29 I HA 0.292 4.705 4.170 0.110 -0.177 0.333 29 I C 0.247 176.422 176.117 0.096 0.000 1.525 29 I CA -1.318 60.053 61.300 0.118 0.000 1.173 29 I CB 0.211 38.267 38.000 0.095 0.000 1.175 29 I HN -0.109 8.078 8.210 0.161 0.119 0.424 30 N N 2.618 121.342 118.700 0.040 0.000 3.826 30 N HA -0.473 4.245 4.740 -0.036 0.000 0.217 30 N C 0.120 175.554 175.510 -0.128 0.000 0.197 30 N CA 3.355 56.362 53.050 -0.072 0.000 2.951 30 N CB -1.433 36.975 38.487 -0.131 0.000 1.282 30 N HN 0.307 8.634 8.380 0.054 0.085 0.338 31 N N -1.896 116.604 118.700 -0.332 0.000 1.926 31 N HA 0.050 4.867 4.740 0.128 0.000 0.221 31 N C -1.480 173.848 175.510 -0.302 0.000 1.410 31 N CA 0.435 53.369 53.050 -0.193 0.000 0.711 31 N CB 1.324 39.661 38.487 -0.250 0.000 1.126 31 N HN -0.089 7.890 8.380 -0.617 0.031 0.546 32 Y N 0.867 121.044 120.300 -0.205 0.000 2.568 32 Y HA 0.049 4.367 4.550 -0.387 0.000 0.338 32 Y C -1.710 173.837 175.900 -0.589 0.000 1.245 32 Y CA 0.031 57.777 58.100 -0.591 0.000 1.667 32 Y CB -2.225 35.527 38.460 -1.181 0.000 1.568 32 Y HN 0.080 8.135 8.280 -0.375 0.000 0.471 33 L N 2.201 123.250 121.223 -0.290 0.000 2.408 33 L HA 0.730 4.934 4.340 -0.475 -0.149 0.268 33 L C -2.036 174.708 176.870 -0.209 0.000 0.986 33 L CA -1.595 52.952 54.840 -0.489 0.000 0.820 33 L CB 4.318 45.620 42.059 -1.262 0.000 1.303 33 L HN -0.110 8.001 8.230 -0.142 0.034 0.411 34 I N 2.513 122.932 120.570 -0.252 0.000 2.569 34 I HA 0.499 4.801 4.170 -0.018 -0.142 0.296 34 I C -1.525 174.324 176.117 -0.447 0.000 1.028 34 I CA -1.400 59.783 61.300 -0.195 0.000 1.082 34 I CB 3.256 41.170 38.000 -0.144 0.000 1.264 34 I HN 0.925 8.838 8.210 -0.319 0.106 0.429 35 W N 3.639 124.783 121.300 -0.261 0.000 2.529 35 W HA 0.644 5.468 4.660 -0.072 -0.207 0.321 35 W C -0.928 175.339 176.519 -0.420 0.000 1.047 35 W CA -1.589 55.630 57.345 -0.210 0.000 1.216 35 W CB 2.373 31.786 29.460 -0.079 0.000 1.357 35 W HN 1.156 9.227 8.180 0.017 0.120 0.489 36 Y N -0.255 120.093 120.300 0.079 0.000 2.602 36 Y HA 0.833 5.543 4.550 -0.041 -0.184 0.342 36 Y C -1.091 174.572 175.900 -0.396 0.000 1.029 36 Y CA -2.234 55.781 58.100 -0.141 0.000 1.080 36 Y CB 4.682 43.011 38.460 -0.217 0.000 1.284 36 Y HN 0.950 9.371 8.280 0.234 0.000 0.485 37 Q N -1.395 118.235 119.800 -0.285 0.000 2.325 37 Q HA 0.542 4.382 4.340 -1.063 -0.137 0.270 37 Q C -1.226 174.466 176.000 -0.512 0.000 1.020 37 Q CA -1.801 53.607 55.803 -0.657 0.000 0.785 37 Q CB 2.739 31.148 28.738 -0.549 0.000 1.259 37 Q HN 0.659 8.865 8.270 -0.107 0.000 0.452 38 Q N 6.478 125.920 119.800 -0.597 0.000 2.398 38 Q HA 0.254 4.429 4.340 -0.276 0.000 0.251 38 Q C -1.690 174.171 176.000 -0.233 0.000 0.999 38 Q CA -0.935 54.658 55.803 -0.350 0.000 0.874 38 Q CB 1.149 29.732 28.738 -0.258 0.000 1.215 38 Q HN 1.089 8.785 8.270 -0.776 0.109 0.470 39 K N 8.019 128.323 120.400 -0.161 0.000 2.183 39 K HA 0.389 4.651 4.320 -0.096 0.000 0.274 39 K C -2.230 174.331 176.600 -0.065 0.000 1.009 39 K CA -2.615 53.614 56.287 -0.098 0.000 0.888 39 K CB 0.749 33.206 32.500 -0.071 0.000 1.078 39 K HN 0.104 8.261 8.250 -0.155 0.000 0.459 40 P HA -0.144 4.256 4.420 -0.033 0.000 0.265 40 P C 0.109 177.394 177.300 -0.026 0.000 1.222 40 P CA 0.947 64.029 63.100 -0.030 0.000 0.767 40 P CB -0.582 31.108 31.700 -0.017 0.000 0.801 41 G N 4.585 113.367 108.800 -0.029 0.000 2.380 41 G HA2 -0.171 3.776 3.960 -0.022 0.000 0.197 41 G HA3 -0.171 3.778 3.960 -0.020 0.000 0.197 41 G C -1.365 173.518 174.900 -0.028 0.000 1.001 41 G CA -0.146 44.940 45.100 -0.024 0.000 0.668 41 G HN 0.334 8.603 8.290 -0.034 0.000 0.483 42 Q N 0.075 119.854 119.800 -0.036 0.000 2.528 42 Q HA 0.357 4.678 4.340 -0.032 0.000 0.289 42 Q C -1.369 174.599 176.000 -0.053 0.000 1.091 42 Q CA -1.665 54.115 55.803 -0.038 0.000 0.797 42 Q CB 2.454 31.172 28.738 -0.033 0.000 1.466 42 Q HN -0.554 7.628 8.270 -0.042 0.062 0.436 43 A N -0.093 122.695 122.820 -0.052 0.000 2.366 43 A HA 0.139 4.409 4.320 -0.083 0.000 0.249 43 A C -1.604 175.932 177.584 -0.080 0.000 1.084 43 A CA -1.458 50.537 52.037 -0.069 0.000 0.794 43 A CB -0.373 18.593 19.000 -0.057 0.000 1.034 43 A HN 0.364 8.490 8.150 -0.040 0.000 0.491 44 P HA -0.083 4.424 4.420 -0.156 -0.181 0.271 44 P C -1.710 175.590 177.300 0.000 0.000 1.216 44 P CA -0.668 62.356 63.100 -0.128 0.000 0.771 44 P CB 0.844 32.409 31.700 -0.225 0.000 0.864 45 K N 3.139 123.557 120.400 0.029 0.000 2.183 45 K HA 0.206 4.593 4.320 0.111 0.000 0.274 45 K C -0.895 175.821 176.600 0.193 0.000 1.009 45 K CA -1.790 54.552 56.287 0.093 0.000 0.888 45 K CB 2.195 34.699 32.500 0.007 0.000 1.078 45 K HN 0.031 8.246 8.250 -0.058 0.000 0.459 46 L N 7.363 128.719 121.223 0.222 0.000 2.477 46 L HA -0.136 4.102 4.340 -0.368 -0.119 0.272 46 L C -0.920 175.933 176.870 -0.028 0.000 1.157 46 L CA 1.527 56.357 54.840 -0.018 0.000 0.889 46 L CB 0.268 42.340 42.059 0.021 0.000 1.158 46 L HN 0.653 9.015 8.230 0.220 0.000 0.473 47 L N 7.697 128.879 121.223 -0.068 0.000 2.515 47 L HA 0.239 4.547 4.340 -0.054 0.000 0.202 47 L C -1.664 175.234 176.870 0.046 0.000 1.056 47 L CA 0.394 55.214 54.840 -0.033 0.000 0.847 47 L CB 3.388 45.409 42.059 -0.065 0.000 1.131 47 L HN 1.064 9.089 8.230 -0.166 0.105 0.484 48 I N -5.783 114.863 120.570 0.126 0.000 2.647 48 I HA 0.456 4.759 4.170 0.030 -0.115 0.295 48 I C -2.107 174.135 176.117 0.210 0.000 1.078 48 I CA -1.436 59.955 61.300 0.152 0.000 1.048 48 I CB 3.237 41.385 38.000 0.247 0.000 1.239 48 I HN -0.582 7.701 8.210 0.122 0.000 0.421 49 Y N 1.030 121.398 120.300 0.113 0.000 2.638 49 Y HA 0.729 5.472 4.550 0.082 -0.144 0.339 49 Y C -1.569 174.414 175.900 0.138 0.000 1.084 49 Y CA -2.684 55.475 58.100 0.097 0.000 1.068 49 Y CB 3.027 41.514 38.460 0.046 0.000 1.294 49 Y HN 0.945 9.044 8.280 -0.301 0.000 0.480 50 D N 1.057 121.680 120.400 0.371 0.000 2.945 50 D HA -0.469 4.424 4.640 0.225 -0.118 0.225 50 D C -0.359 176.013 176.300 0.120 0.000 1.158 50 D CA 1.207 55.346 54.000 0.233 0.000 0.805 50 D CB -0.649 40.300 40.800 0.247 0.000 1.098 50 D HN 0.067 8.719 8.370 0.469 0.000 0.426 51 A N -7.937 114.976 122.820 0.155 0.000 2.910 51 A HA -0.482 4.071 4.320 0.389 0.000 0.267 51 A C -2.032 175.700 177.584 0.246 0.000 1.310 51 A CA 1.996 54.199 52.037 0.277 0.000 0.934 51 A CB -0.479 18.744 19.000 0.371 0.000 1.057 51 A HN 0.070 8.264 8.150 0.159 0.052 0.742 52 S N -5.103 110.664 115.700 0.111 0.000 3.352 52 S HA 0.203 4.914 4.470 0.046 -0.213 0.242 52 S C -0.414 174.143 174.600 -0.073 0.000 1.075 52 S CA 0.050 58.267 58.200 0.029 0.000 1.026 52 S CB 1.220 64.433 63.200 0.023 0.000 1.009 52 S HN -0.311 7.977 8.310 0.070 0.064 0.429 53 T N 6.225 120.667 114.554 -0.187 0.000 2.851 53 T HA 0.016 4.244 4.350 -0.202 0.000 0.298 53 T C -1.206 173.223 174.700 -0.452 0.000 0.977 53 T CA 1.084 62.979 62.100 -0.341 0.000 1.126 53 T CB 0.712 69.300 68.868 -0.466 0.000 0.916 53 T HN -0.465 7.669 8.240 -0.177 0.000 0.529 54 L N 5.602 126.679 121.223 -0.244 0.000 2.349 54 L HA 0.187 4.466 4.340 -0.102 0.000 0.275 54 L C 0.368 177.181 176.870 -0.095 0.000 1.115 54 L CA -0.347 54.416 54.840 -0.130 0.000 0.820 54 L CB 0.694 42.735 42.059 -0.030 0.000 1.135 54 L HN 0.340 8.467 8.230 -0.172 0.000 0.445 55 E N 4.470 124.691 120.200 0.035 0.000 2.390 55 E HA -0.062 4.518 4.350 0.384 0.000 0.261 55 E C -0.319 176.352 176.600 0.120 0.000 1.076 55 E CA -1.206 55.323 56.400 0.215 0.000 0.905 55 E CB 1.593 31.450 29.700 0.261 0.000 0.984 55 E HN -0.163 8.218 8.360 0.034 0.000 0.427 56 T N 7.091 121.720 114.554 0.125 0.000 2.792 56 T HA -0.245 4.147 4.350 0.069 0.000 0.286 56 T C 0.781 175.520 174.700 0.065 0.000 0.970 56 T CA 3.020 65.168 62.100 0.080 0.000 1.187 56 T CB -0.751 68.161 68.868 0.072 0.000 0.915 56 T HN 0.443 8.782 8.240 0.166 0.000 0.529 57 G N 5.158 113.992 108.800 0.058 0.000 2.253 57 G HA2 -0.273 3.717 3.960 0.050 0.000 0.209 57 G HA3 -0.273 3.717 3.960 0.050 0.000 0.209 57 G C -0.798 174.142 174.900 0.066 0.000 0.997 57 G CA -0.415 44.718 45.100 0.055 0.000 0.640 57 G HN 0.311 8.634 8.290 0.056 0.000 0.496 58 V N 4.997 124.954 119.914 0.070 0.000 2.470 58 V HA 0.153 4.324 4.120 0.085 0.000 0.276 58 V C -1.682 174.504 176.094 0.152 0.000 1.040 58 V CA -2.199 60.158 62.300 0.094 0.000 1.008 58 V CB -0.593 31.265 31.823 0.058 0.000 0.990 58 V HN -0.186 7.971 8.190 0.066 0.073 0.477 59 P HA 0.105 4.590 4.420 0.108 0.000 0.267 59 P C 0.380 177.773 177.300 0.154 0.000 1.200 59 P CA -0.248 62.966 63.100 0.190 0.000 0.772 59 P CB 0.825 32.656 31.700 0.217 0.000 0.855 60 S N 2.445 118.163 115.700 0.031 0.000 2.547 60 S HA -0.268 4.200 4.470 -0.002 0.000 0.235 60 S C 1.395 175.924 174.600 -0.118 0.000 0.980 60 S CA 2.715 60.899 58.200 -0.026 0.000 0.941 60 S CB 0.047 63.223 63.200 -0.039 0.000 0.763 60 S HN 0.331 8.652 8.310 0.018 0.000 0.532 61 R N -1.213 119.153 120.500 -0.224 0.000 2.148 61 R HA -0.255 3.886 4.340 -0.332 0.000 0.227 61 R C 0.133 176.059 176.300 -0.623 0.000 1.103 61 R CA 1.964 57.787 56.100 -0.462 0.000 0.983 61 R CB -0.044 29.869 30.300 -0.645 0.000 0.874 61 R HN -0.100 7.991 8.270 -0.156 0.085 0.451 62 F N -2.409 117.422 119.950 -0.198 0.000 2.379 62 F HA 0.557 4.938 4.527 -0.512 -0.161 0.332 62 F C -0.783 174.817 175.800 -0.333 0.000 1.096 62 F CA 0.080 57.875 58.000 -0.342 0.000 1.105 62 F CB 1.175 40.038 39.000 -0.228 0.000 1.189 62 F HN -0.738 7.446 8.300 -0.159 0.021 0.515 63 S N -1.124 114.390 115.700 -0.310 0.000 2.533 63 S HA 0.278 4.657 4.470 -0.152 0.000 0.271 63 S C -1.684 172.705 174.600 -0.352 0.000 1.143 63 S CA -0.636 57.411 58.200 -0.254 0.000 0.891 63 S CB 3.739 66.811 63.200 -0.213 0.000 1.105 63 S HN 0.500 8.472 8.310 -0.564 0.000 0.468 64 G N 1.012 109.694 108.800 -0.196 0.000 2.542 64 G HA2 0.706 4.716 3.960 -0.245 0.000 0.311 64 G HA3 0.706 4.623 3.960 -0.072 0.000 0.311 64 G C -1.985 172.912 174.900 -0.005 0.000 1.298 64 G CA -0.927 44.092 45.100 -0.136 0.000 0.973 64 G HN -0.129 8.088 8.290 -0.123 0.000 0.487 65 S N 2.769 118.504 115.700 0.059 0.000 2.614 65 S HA 0.713 5.303 4.470 0.091 -0.065 0.275 65 S C -1.152 173.553 174.600 0.176 0.000 1.161 65 S CA -0.564 57.689 58.200 0.089 0.000 0.969 65 S CB 3.068 66.277 63.200 0.015 0.000 1.059 65 S HN 0.798 9.032 8.310 0.053 0.108 0.482 66 G N 3.512 112.436 108.800 0.206 0.000 2.342 66 G HA2 0.336 4.301 3.960 0.009 0.000 0.297 66 G HA3 0.336 4.548 3.960 0.275 -0.087 0.297 66 G C -2.947 172.019 174.900 0.110 0.000 1.313 66 G CA 0.698 45.886 45.100 0.147 0.000 0.830 66 G HN -0.574 7.829 8.290 0.188 0.000 0.506 67 S N -0.926 114.655 115.700 -0.198 0.000 2.570 67 S HA 0.270 4.986 4.470 0.195 -0.129 0.286 67 S C 0.234 174.654 174.600 -0.300 0.000 1.143 67 S CA -0.406 57.744 58.200 -0.083 0.000 0.921 67 S CB 2.620 65.791 63.200 -0.048 0.000 1.108 67 S HN 0.501 8.478 8.310 -0.555 0.000 0.456 68 G N 5.074 113.855 108.800 -0.033 0.000 5.266 68 G HA2 -0.478 3.708 3.960 0.108 0.000 0.262 68 G HA3 -0.478 3.564 3.960 -0.064 -0.120 0.262 68 G C 0.272 175.136 174.900 -0.059 0.000 1.359 68 G CA 2.217 47.313 45.100 -0.005 0.000 0.955 68 G HN 0.323 8.664 8.290 0.208 0.074 0.754 69 T N 0.631 114.984 114.554 -0.336 0.000 3.028 69 T HA 0.059 4.397 4.350 -0.021 0.000 0.250 69 T C -0.438 173.959 174.700 -0.505 0.000 0.979 69 T CA 0.462 62.411 62.100 -0.251 0.000 1.004 69 T CB 2.379 71.190 68.868 -0.096 0.000 1.120 69 T HN 0.002 7.967 8.240 -0.374 0.051 0.482 70 E N 2.883 122.696 120.200 -0.644 0.000 2.200 70 E HA 0.416 4.733 4.350 -0.240 -0.110 0.283 70 E C -1.975 174.175 176.600 -0.750 0.000 1.015 70 E CA -0.419 55.700 56.400 -0.468 0.000 0.819 70 E CB 1.626 31.196 29.700 -0.216 0.000 1.081 70 E HN -0.811 7.211 8.360 -0.563 0.000 0.397 71 F N 4.574 124.641 119.950 0.195 0.000 2.539 71 F HA 0.299 5.085 4.527 0.254 -0.106 0.318 71 F C -1.031 174.996 175.800 0.378 0.000 1.135 71 F CA -1.471 56.726 58.000 0.328 0.000 0.915 71 F CB 3.425 42.696 39.000 0.452 0.000 1.176 71 F HN 0.865 9.245 8.300 0.132 0.000 0.440 72 T N 5.417 120.209 114.554 0.396 0.000 2.792 72 T HA 0.683 5.330 4.350 0.212 -0.170 0.280 72 T C -1.706 172.989 174.700 -0.008 0.000 0.990 72 T CA -0.294 61.914 62.100 0.181 0.000 0.960 72 T CB 1.775 70.685 68.868 0.069 0.000 0.939 72 T HN 1.025 9.368 8.240 0.367 0.117 0.439 73 F N 9.085 128.791 119.950 -0.407 0.000 2.444 73 F HA 0.574 4.813 4.527 -0.721 -0.144 0.342 73 F C -2.416 173.147 175.800 -0.395 0.000 1.121 73 F CA -2.094 55.467 58.000 -0.732 0.000 0.997 73 F CB 3.622 41.733 39.000 -1.483 0.000 1.130 73 F HN 1.215 9.396 8.300 -0.011 0.112 0.454 74 T N 10.394 124.466 114.554 -0.803 0.000 2.848 74 T HA 0.742 5.083 4.350 -0.394 -0.227 0.285 74 T C -1.369 172.909 174.700 -0.704 0.000 0.995 74 T CA -0.624 61.139 62.100 -0.562 0.000 0.970 74 T CB 2.644 71.315 68.868 -0.328 0.000 0.976 74 T HN 1.126 8.799 8.240 -0.946 0.000 0.441 75 I N 6.820 127.079 120.570 -0.519 0.000 2.328 75 I HA 0.281 4.226 4.170 -0.642 -0.160 0.287 75 I C 0.229 176.130 176.117 -0.361 0.000 1.012 75 I CA -0.983 60.017 61.300 -0.501 0.000 1.195 75 I CB 0.251 38.018 38.000 -0.388 0.000 1.350 75 I HN 0.917 8.777 8.210 -0.381 0.122 0.464 76 S N 9.321 124.805 115.700 -0.360 0.000 2.428 76 S HA -0.097 4.246 4.470 -0.211 0.000 0.230 76 S C -0.394 174.076 174.600 -0.216 0.000 1.014 76 S CA 3.025 61.075 58.200 -0.251 0.000 0.957 76 S CB 0.556 63.621 63.200 -0.225 0.000 0.784 76 S HN 0.912 8.850 8.310 -0.433 0.112 0.499 77 S N -0.510 115.033 115.700 -0.262 0.000 2.706 77 S HA 0.118 4.600 4.470 -0.151 -0.103 0.270 77 S C -2.346 172.127 174.600 -0.211 0.000 1.163 77 S CA -0.673 57.410 58.200 -0.196 0.000 1.042 77 S CB 2.039 65.142 63.200 -0.161 0.000 1.079 77 S HN -0.671 7.401 8.310 -0.362 0.021 0.474 78 L N 5.014 126.152 121.223 -0.143 0.000 2.462 78 L HA -0.023 4.251 4.340 -0.111 0.000 0.272 78 L C -1.184 175.652 176.870 -0.057 0.000 1.166 78 L CA -0.209 54.575 54.840 -0.093 0.000 0.880 78 L CB 0.135 42.168 42.059 -0.042 0.000 1.142 78 L HN 0.300 8.459 8.230 -0.119 0.000 0.473 79 Q N 6.014 125.798 119.800 -0.027 0.000 2.348 79 Q HA 0.458 4.794 4.340 -0.007 0.000 0.271 79 Q C -1.265 174.764 176.000 0.047 0.000 1.067 79 Q CA -3.070 52.736 55.803 0.005 0.000 0.839 79 Q CB 0.109 28.849 28.738 0.003 0.000 1.354 79 Q HN -0.021 8.474 8.270 -0.021 -0.238 0.447 80 P HA -0.274 4.177 4.420 0.051 0.000 0.218 80 P C 1.208 178.551 177.300 0.071 0.000 1.146 80 P CA 2.733 65.864 63.100 0.051 0.000 0.813 80 P CB 0.023 31.745 31.700 0.036 0.000 0.778 81 E N -4.813 115.435 120.200 0.081 0.000 2.427 81 E HA -0.222 4.174 4.350 0.077 0.000 0.196 81 E C 0.189 176.880 176.600 0.152 0.000 1.028 81 E CA 1.564 58.023 56.400 0.097 0.000 0.864 81 E CB -0.590 29.166 29.700 0.093 0.000 0.813 81 E HN 0.296 8.663 8.360 0.071 0.036 0.514 82 D N -2.418 118.100 120.400 0.197 0.000 2.340 82 D HA 0.119 4.995 4.640 0.393 0.000 0.217 82 D C -1.064 175.434 176.300 0.331 0.000 1.081 82 D CA -0.129 54.075 54.000 0.340 0.000 0.842 82 D CB 0.287 41.317 40.800 0.382 0.000 0.934 82 D HN 0.111 8.377 8.370 0.152 0.195 0.511 83 L N 1.150 122.494 121.223 0.203 0.000 2.361 83 L HA -0.118 4.360 4.340 0.230 0.000 0.278 83 L C -1.898 175.046 176.870 0.123 0.000 1.113 83 L CA 0.397 55.343 54.840 0.177 0.000 0.849 83 L CB 0.043 42.166 42.059 0.107 0.000 1.155 83 L HN -1.001 7.243 8.230 0.154 0.079 0.452 84 A N 4.621 127.517 122.820 0.127 0.000 2.456 84 A HA 0.115 4.401 4.320 -0.056 0.000 0.294 84 A C -2.377 175.152 177.584 -0.092 0.000 1.057 84 A CA -0.832 51.155 52.037 -0.083 0.000 0.623 84 A CB 1.783 20.584 19.000 -0.331 0.000 1.338 84 A HN -0.246 8.058 8.150 0.257 0.000 0.464 85 T N 1.172 115.601 114.554 -0.208 0.000 2.837 85 T HA 0.361 4.753 4.350 0.071 0.000 0.285 85 T C -1.253 173.233 174.700 -0.357 0.000 0.984 85 T CA 0.209 62.251 62.100 -0.097 0.000 1.049 85 T CB 1.021 69.883 68.868 -0.009 0.000 0.947 85 T HN 0.199 8.194 8.240 -0.240 0.101 0.472 86 Y N 5.209 125.501 120.300 -0.014 0.000 2.468 86 Y HA 0.433 4.963 4.550 -0.275 -0.145 0.342 86 Y C -1.306 174.636 175.900 0.070 0.000 1.021 86 Y CA -1.303 56.735 58.100 -0.102 0.000 1.079 86 Y CB 3.597 41.967 38.460 -0.150 0.000 1.226 86 Y HN -0.252 8.184 8.280 0.260 0.000 0.460 87 Y N -4.631 115.818 120.300 0.247 0.000 2.670 87 Y HA 0.465 5.254 4.550 0.181 -0.131 0.334 87 Y C -2.647 173.279 175.900 0.043 0.000 1.185 87 Y CA -2.662 55.543 58.100 0.176 0.000 1.053 87 Y CB 2.603 41.150 38.460 0.144 0.000 1.298 87 Y HN 0.159 8.395 8.280 -0.074 0.000 0.459 88 c N -1.882 116.743 118.600 0.042 0.000 2.563 88 c HA 1.103 5.477 4.570 -0.734 -0.244 0.314 88 c C -1.413 172.586 174.090 -0.152 0.000 1.199 88 c CA -3.185 52.831 56.329 -0.521 0.000 1.564 88 c CB 3.512 45.321 42.510 -1.169 0.000 2.173 88 c HN 0.606 8.938 8.230 0.171 0.000 0.485 89 Q N 0.941 120.636 119.800 -0.176 0.000 2.331 89 Q HA 0.838 5.190 4.340 -0.290 -0.186 0.272 89 Q C -1.421 174.418 176.000 -0.267 0.000 1.062 89 Q CA -1.581 54.087 55.803 -0.225 0.000 0.806 89 Q CB 4.536 33.093 28.738 -0.302 0.000 1.312 89 Q HN 1.018 9.029 8.270 -0.257 0.105 0.431 90 Q N 3.063 122.690 119.800 -0.289 0.000 2.256 90 Q HA 0.471 4.781 4.340 -0.308 -0.154 0.257 90 Q C -0.472 175.282 176.000 -0.411 0.000 0.936 90 Q CA -2.312 53.320 55.803 -0.285 0.000 0.903 90 Q CB 1.491 30.115 28.738 -0.190 0.000 1.263 90 Q HN 0.192 8.298 8.270 -0.274 0.000 0.440 91 Y N -1.620 118.388 120.300 -0.488 0.000 2.696 91 Y HA 0.280 3.615 4.550 -2.026 0.000 0.260 91 Y C -1.139 174.579 175.900 -0.303 0.000 1.165 91 Y CA -1.847 55.730 58.100 -0.873 0.000 1.189 91 Y CB 0.045 38.074 38.460 -0.718 0.000 1.180 91 Y HN -0.399 7.542 8.280 -0.565 0.000 0.538 92 D N 0.398 120.666 120.400 -0.220 0.000 2.213 92 D HA -0.222 4.272 4.640 -0.244 0.000 0.205 92 D C -1.102 175.248 176.300 0.084 0.000 0.961 92 D CA 1.374 55.317 54.000 -0.096 0.000 0.853 92 D CB 0.692 41.497 40.800 0.008 0.000 0.967 92 D HN 0.113 8.274 8.370 -0.231 0.070 0.496 93 N N -2.930 115.895 118.700 0.208 0.000 2.369 93 N HA 0.025 4.834 4.740 0.115 0.000 0.287 93 N C -2.173 173.427 175.510 0.151 0.000 1.067 93 N CA -0.525 52.619 53.050 0.156 0.000 0.888 93 N CB 1.847 40.377 38.487 0.071 0.000 1.616 93 N HN -0.328 8.198 8.380 0.244 0.000 0.482 94 L N 3.064 124.237 121.223 -0.083 0.000 2.371 94 L HA 0.211 4.150 4.340 -0.667 0.000 0.272 94 L C -1.050 175.718 176.870 -0.170 0.000 1.124 94 L CA -1.866 52.762 54.840 -0.353 0.000 0.816 94 L CB -0.012 41.810 42.059 -0.395 0.000 1.129 94 L HN 0.239 8.439 8.230 -0.050 0.000 0.448 95 P HA 0.056 4.218 4.420 -0.431 0.000 0.276 95 P C -1.914 175.298 177.300 -0.146 0.000 1.244 95 P CA -1.025 61.923 63.100 -0.253 0.000 0.801 95 P CB 0.786 32.400 31.700 -0.143 0.000 1.006 96 Y N -1.556 118.672 120.300 -0.119 0.000 2.304 96 Y HA 0.266 4.887 4.550 -0.177 -0.178 0.328 96 Y C 0.841 176.566 175.900 -0.291 0.000 1.123 96 Y CA -2.310 55.667 58.100 -0.206 0.000 1.218 96 Y CB 1.347 39.663 38.460 -0.241 0.000 1.207 96 Y HN -0.030 8.030 8.280 -0.367 0.000 0.495 97 T N 1.266 115.724 114.554 -0.161 0.000 2.863 97 T HA 0.270 4.520 4.350 -0.167 0.000 0.285 97 T C -1.574 172.899 174.700 -0.379 0.000 1.009 97 T CA -1.703 60.272 62.100 -0.209 0.000 0.989 97 T CB 2.491 71.313 68.868 -0.078 0.000 1.004 97 T HN 0.836 9.412 8.240 -0.118 -0.407 0.455 98 F N 2.059 121.915 119.950 -0.157 0.000 2.404 98 F HA 0.379 5.021 4.527 -0.155 -0.208 0.339 98 F C 1.337 177.001 175.800 -0.227 0.000 1.105 98 F CA -1.254 56.584 58.000 -0.270 0.000 1.087 98 F CB 1.630 40.221 39.000 -0.682 0.000 1.143 98 F HN 0.274 8.590 8.300 0.026 0.000 0.491 99 G N 1.557 110.389 108.800 0.052 0.000 2.305 99 G HA2 -0.149 4.018 3.960 0.046 0.000 0.243 99 G HA3 -0.149 3.884 3.960 0.121 0.000 0.243 99 G C -0.743 174.202 174.900 0.075 0.000 1.288 99 G CA 0.151 45.297 45.100 0.077 0.000 0.901 99 G HN 0.513 8.748 8.290 0.087 0.108 0.516 100 Q N 4.186 124.021 119.800 0.059 0.000 2.247 100 Q HA 0.112 4.466 4.340 0.024 0.000 0.211 100 Q C 0.224 176.278 176.000 0.090 0.000 0.861 100 Q CA 0.690 56.522 55.803 0.047 0.000 0.949 100 Q CB 0.298 29.046 28.738 0.016 0.000 1.115 100 Q HN 0.442 8.747 8.270 0.058 0.000 0.507 101 G N -1.042 107.830 108.800 0.118 0.000 3.126 101 G HA2 0.154 4.170 3.960 0.093 0.000 0.224 101 G HA3 0.154 4.310 3.960 0.110 -0.130 0.224 101 G C -1.348 173.637 174.900 0.141 0.000 1.142 101 G CA -0.404 44.766 45.100 0.116 0.000 0.759 101 G HN 0.133 8.436 8.290 0.134 0.067 0.550 102 T N 2.652 117.315 114.554 0.182 0.000 2.841 102 T HA 0.362 5.106 4.350 0.157 -0.300 0.285 102 T C -2.141 172.678 174.700 0.198 0.000 0.991 102 T CA -0.630 61.585 62.100 0.192 0.000 0.966 102 T CB 2.068 71.074 68.868 0.230 0.000 0.962 102 T HN -0.570 7.795 8.240 0.208 0.000 0.438 103 K N 6.691 127.188 120.400 0.162 0.000 2.244 103 K HA 0.378 4.796 4.320 0.164 0.000 0.260 103 K C -2.677 174.023 176.600 0.166 0.000 0.951 103 K CA -1.614 54.765 56.287 0.153 0.000 0.826 103 K CB 2.519 35.083 32.500 0.107 0.000 1.108 103 K HN 0.279 8.509 8.250 0.141 0.104 0.433 104 L N 7.474 128.822 121.223 0.208 0.000 2.296 104 L HA 1.008 5.664 4.340 0.157 -0.222 0.286 104 L C -1.193 175.767 176.870 0.150 0.000 1.023 104 L CA -1.082 53.879 54.840 0.202 0.000 0.812 104 L CB 2.699 44.951 42.059 0.322 0.000 1.223 104 L HN -0.233 8.133 8.230 0.226 0.000 0.421 105 E N 4.774 125.040 120.200 0.109 0.000 2.355 105 E HA 0.388 4.790 4.350 0.086 0.000 0.261 105 E C -1.589 175.053 176.600 0.070 0.000 0.943 105 E CA -2.834 53.615 56.400 0.083 0.000 0.806 105 E CB 4.190 33.928 29.700 0.064 0.000 1.286 105 E HN 0.265 8.685 8.360 0.100 0.000 0.424 106 I N 0.593 121.197 120.570 0.056 0.000 2.339 106 I HA 0.311 4.761 4.170 0.043 -0.254 0.290 106 I C -0.300 175.836 176.117 0.032 0.000 0.994 106 I CA -1.861 59.465 61.300 0.043 0.000 1.191 106 I CB 1.672 39.697 38.000 0.042 0.000 1.343 106 I HN 0.327 8.570 8.210 0.054 0.000 0.458 107 K N 5.932 126.347 120.400 0.025 0.000 2.258 107 K HA -0.030 4.303 4.320 0.021 0.000 0.264 107 K C -0.549 176.060 176.600 0.015 0.000 1.007 107 K CA 0.012 56.310 56.287 0.019 0.000 0.941 107 K CB 0.773 33.281 32.500 0.013 0.000 0.966 107 K HN 0.389 8.581 8.250 0.024 0.072 0.480 108 R N 0.000 120.508 120.500 0.013 0.000 2.786 108 R HA 0.000 4.346 4.340 0.010 0.000 0.208 108 R CA 0.000 56.106 56.100 0.011 0.000 0.921 108 R CB 0.000 30.305 30.300 0.008 0.000 0.687 108 R HN 0.000 8.278 8.270 0.014 0.000 0.535