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 2gaq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELIRVAILWH EMWHEGLEEA SRLYFGERNV KGMFEVLEPL HAMMERGPQT DATA SEQUENCE LKETSFNQAY GRDLMEAQEW CRKYMKSGNV KDLTQAWDLY YHVFRRISKQ 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 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 1 E C 0.000 176.597 176.600 -0.004 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 2 L N -2.627 118.598 121.223 0.003 0.000 3.887 2 L HA -0.259 4.169 4.340 0.011 -0.082 0.546 2 L C 0.045 176.913 176.870 -0.003 0.000 1.196 2 L CA 0.710 55.553 54.840 0.005 0.000 0.777 2 L CB -0.880 41.184 42.059 0.009 0.000 1.346 2 L HN 0.443 8.678 8.230 0.008 0.000 0.810 3 I N -4.265 116.299 120.570 -0.010 0.000 2.361 3 I HA -0.191 3.969 4.170 -0.016 0.000 0.251 3 I C 0.579 176.689 176.117 -0.012 0.000 1.133 3 I CA 1.535 62.825 61.300 -0.016 0.000 1.413 3 I CB -0.530 37.455 38.000 -0.027 0.000 1.073 3 I HN 0.208 8.411 8.210 -0.012 0.000 0.424 4 R N -0.949 119.546 120.500 -0.008 0.000 4.480 4 R HA 0.223 4.560 4.340 -0.005 0.000 0.131 4 R C 1.099 177.401 176.300 0.004 0.000 1.015 4 R CA 0.249 56.346 56.100 -0.004 0.000 0.941 4 R CB 1.427 31.722 30.300 -0.008 0.000 1.426 4 R HN -0.087 8.159 8.270 -0.006 0.020 0.435 5 V N -0.628 119.291 119.914 0.009 0.000 3.432 5 V HA 0.281 4.411 4.120 0.017 0.000 0.298 5 V C -1.428 174.682 176.094 0.027 0.000 1.464 5 V CA -0.561 61.751 62.300 0.019 0.000 1.046 5 V CB 0.388 32.224 31.823 0.023 0.000 0.887 5 V HN -0.317 7.877 8.190 0.006 0.000 0.441 6 A N -1.439 121.396 122.820 0.024 0.000 2.872 6 A HA -0.201 4.137 4.320 0.029 0.000 0.273 6 A C -0.339 177.281 177.584 0.060 0.000 1.442 6 A CA 0.918 52.977 52.037 0.036 0.000 0.801 6 A CB -1.877 17.145 19.000 0.037 0.000 1.031 6 A HN -0.270 7.888 8.150 0.014 0.000 0.582 7 I N -1.325 119.278 120.570 0.056 0.000 2.062 7 I HA -0.305 3.923 4.170 0.096 0.000 0.216 7 I C -0.045 176.144 176.117 0.121 0.000 1.036 7 I CA 1.778 63.129 61.300 0.085 0.000 1.339 7 I CB 0.550 38.594 38.000 0.074 0.000 1.093 7 I HN -0.513 7.691 8.210 0.037 0.028 0.389 8 L N -5.458 115.816 121.223 0.085 0.000 0.622 8 L HA -0.314 4.017 4.340 -0.015 0.000 0.357 8 L C 1.560 178.602 176.870 0.287 0.000 1.005 8 L CA 1.247 56.153 54.840 0.109 0.000 1.222 8 L CB -0.697 41.447 42.059 0.140 0.000 0.023 8 L HN -0.164 8.083 8.230 0.029 0.000 0.106 9 W N 1.898 123.263 121.300 0.108 0.000 2.441 9 W HA -0.040 4.642 4.660 0.037 0.000 0.302 9 W C 2.153 178.643 176.519 -0.048 0.000 1.191 9 W CA 1.961 59.325 57.345 0.032 0.000 1.327 9 W CB -0.607 28.838 29.460 -0.025 0.000 1.128 9 W HN 0.559 8.848 8.180 0.180 0.000 0.522 10 H N -0.106 119.080 119.070 0.194 0.000 2.362 10 H HA -0.475 3.851 4.556 -0.383 0.000 0.294 10 H C 1.918 177.350 175.328 0.173 0.000 1.113 10 H CA 4.663 60.731 56.048 0.032 0.000 1.253 10 H CB -0.114 29.820 29.762 0.287 0.000 1.363 10 H HN 0.053 8.767 8.280 0.723 0.000 0.494 11 E N -2.124 118.260 120.200 0.308 0.000 2.031 11 E HA -0.387 4.079 4.350 0.193 0.000 0.193 11 E C 2.335 179.033 176.600 0.163 0.000 0.994 11 E CA 3.270 59.807 56.400 0.228 0.000 0.800 11 E CB -0.674 29.172 29.700 0.244 0.000 0.752 11 E HN 0.398 9.004 8.360 0.432 0.014 0.447 12 M N -2.741 116.975 119.600 0.195 0.000 2.374 12 M HA -0.161 4.395 4.480 0.128 0.000 0.264 12 M C 2.100 178.516 176.300 0.193 0.000 1.067 12 M CA 3.157 58.561 55.300 0.173 0.000 1.103 12 M CB -0.643 32.068 32.600 0.184 0.000 1.402 12 M HN -0.663 7.771 8.290 0.239 0.000 0.444 13 W N 0.838 122.073 121.300 -0.108 0.000 2.418 13 W HA -0.253 4.278 4.660 -0.214 0.000 0.292 13 W C 2.099 178.505 176.519 -0.189 0.000 1.213 13 W CA 4.071 61.277 57.345 -0.231 0.000 1.283 13 W CB -0.985 28.204 29.460 -0.451 0.000 1.119 13 W HN 0.555 8.675 8.180 0.271 0.223 0.542 14 H N 0.108 119.149 119.070 -0.048 0.000 2.289 14 H HA -0.498 3.989 4.556 -0.115 0.000 0.296 14 H C 2.758 178.087 175.328 0.001 0.000 1.091 14 H CA 4.704 60.696 56.048 -0.094 0.000 1.274 14 H CB 0.202 29.858 29.762 -0.177 0.000 1.364 14 H HN 0.471 8.685 8.280 0.062 0.103 0.490 15 E N -2.230 118.046 120.200 0.128 0.000 2.166 15 E HA -0.117 4.277 4.350 0.072 0.000 0.192 15 E C 2.513 179.107 176.600 -0.011 0.000 0.967 15 E CA 1.559 57.993 56.400 0.057 0.000 0.840 15 E CB 0.254 29.977 29.700 0.039 0.000 0.795 15 E HN -0.652 7.785 8.360 0.129 0.000 0.470 16 G N 0.241 109.025 108.800 -0.028 0.000 2.448 16 G HA2 -0.191 3.714 3.960 -0.090 0.000 0.219 16 G HA3 -0.191 3.790 3.960 -0.096 -0.078 0.219 16 G C 0.573 175.327 174.900 -0.244 0.000 1.127 16 G CA 1.959 46.994 45.100 -0.108 0.000 0.766 16 G HN 0.288 8.458 8.290 0.021 0.133 0.552 17 L N -1.339 119.724 121.223 -0.266 0.000 2.162 17 L HA -0.075 3.939 4.340 -0.542 0.000 0.205 17 L C 1.432 178.178 176.870 -0.206 0.000 1.086 17 L CA 1.677 56.311 54.840 -0.343 0.000 0.778 17 L CB 0.422 42.284 42.059 -0.328 0.000 0.928 17 L HN 0.194 8.192 8.230 -0.186 0.120 0.446 18 E N 0.765 120.920 120.200 -0.076 0.000 2.028 18 E HA -0.392 3.844 4.350 -0.190 0.000 0.191 18 E C 2.081 178.615 176.600 -0.110 0.000 0.988 18 E CA 3.888 60.235 56.400 -0.089 0.000 0.799 18 E CB -0.210 29.509 29.700 0.032 0.000 0.755 18 E HN -0.374 7.900 8.360 -0.005 0.083 0.447 19 E N -1.284 118.864 120.200 -0.086 0.000 2.333 19 E HA -0.303 4.012 4.350 -0.058 0.000 0.198 19 E C 1.383 177.915 176.600 -0.113 0.000 1.007 19 E CA 2.432 58.785 56.400 -0.079 0.000 0.845 19 E CB -0.325 29.341 29.700 -0.057 0.000 0.766 19 E HN 0.743 8.936 8.360 -0.072 0.124 0.507 20 A N -1.041 121.669 122.820 -0.182 0.000 1.884 20 A HA -0.112 4.076 4.320 -0.220 0.000 0.212 20 A C 1.465 178.927 177.584 -0.202 0.000 1.265 20 A CA 2.576 54.459 52.037 -0.256 0.000 0.626 20 A CB 0.057 18.802 19.000 -0.426 0.000 0.943 20 A HN -0.840 7.019 8.150 -0.201 0.170 0.466 21 S N 0.447 116.024 115.700 -0.205 0.000 2.402 21 S HA -0.456 4.109 4.470 0.158 0.000 0.233 21 S C 2.224 176.870 174.600 0.077 0.000 1.030 21 S CA 3.840 62.048 58.200 0.013 0.000 1.003 21 S CB -0.152 63.065 63.200 0.028 0.000 0.813 21 S HN 0.385 8.403 8.310 -0.295 0.115 0.477 22 R N 1.643 122.130 120.500 -0.022 0.000 2.073 22 R HA -0.259 4.168 4.340 0.145 0.000 0.229 22 R C 1.693 178.029 176.300 0.060 0.000 1.120 22 R CA 3.280 59.404 56.100 0.040 0.000 0.967 22 R CB -0.165 30.118 30.300 -0.027 0.000 0.862 22 R HN 0.511 8.611 8.270 -0.092 0.115 0.436 23 L N -1.468 119.760 121.223 0.009 0.000 2.263 23 L HA -0.384 3.958 4.340 0.002 0.000 0.216 23 L C 1.226 178.131 176.870 0.059 0.000 1.111 23 L CA 2.750 57.594 54.840 0.007 0.000 0.773 23 L CB -0.204 41.836 42.059 -0.033 0.000 0.906 23 L HN -0.465 7.671 8.230 -0.029 0.076 0.439 24 Y N -0.996 119.245 120.300 -0.098 0.000 2.522 24 Y HA -0.166 4.309 4.550 -0.125 0.000 0.277 24 Y C 1.761 177.559 175.900 -0.170 0.000 1.104 24 Y CA 1.253 59.280 58.100 -0.121 0.000 1.260 24 Y CB 0.782 39.173 38.460 -0.116 0.000 1.151 24 Y HN -0.555 7.667 8.280 0.129 0.136 0.539 25 F N 1.903 121.632 119.950 -0.369 0.000 2.063 25 F HA -0.372 3.581 4.527 -0.957 0.000 0.298 25 F C 0.801 176.283 175.800 -0.530 0.000 1.109 25 F CA 2.443 60.093 58.000 -0.584 0.000 1.212 25 F CB 0.748 39.537 39.000 -0.352 0.000 0.973 25 F HN 0.169 8.362 8.300 0.127 0.183 0.480 26 G N -5.923 102.608 108.800 -0.448 0.000 5.482 26 G HA2 0.026 3.680 3.960 -0.511 0.000 0.208 26 G HA3 0.026 3.679 3.960 -0.512 0.000 0.208 26 G C -1.247 173.523 174.900 -0.217 0.000 0.756 26 G CA 0.402 45.231 45.100 -0.453 0.000 0.682 26 G HN -0.624 7.587 8.290 -0.132 0.000 0.405 27 E N -0.227 119.883 120.200 -0.149 0.000 2.511 27 E HA 0.081 4.386 4.350 -0.075 0.000 0.209 27 E C 0.305 176.870 176.600 -0.058 0.000 0.986 27 E CA -1.268 55.087 56.400 -0.076 0.000 0.974 27 E CB 0.670 30.353 29.700 -0.028 0.000 1.030 27 E HN -0.127 8.137 8.360 -0.160 0.000 0.490 28 R N -2.670 117.782 120.500 -0.080 0.000 3.610 28 R HA -0.368 3.959 4.340 -0.022 0.000 0.274 28 R C -0.878 175.445 176.300 0.039 0.000 1.123 28 R CA 1.483 57.566 56.100 -0.029 0.000 0.747 28 R CB -1.876 28.391 30.300 -0.054 0.000 1.149 28 R HN 0.168 8.346 8.270 -0.153 0.000 0.471 29 N N -1.364 117.373 118.700 0.061 0.000 2.672 29 N HA 0.173 4.960 4.740 0.077 0.000 0.295 29 N C 0.345 175.904 175.510 0.082 0.000 1.924 29 N CA -0.825 52.266 53.050 0.068 0.000 0.851 29 N CB 0.716 39.224 38.487 0.034 0.000 1.281 29 N HN -0.452 7.928 8.380 0.054 0.032 0.494 30 V N 3.768 123.760 119.914 0.129 0.000 2.546 30 V HA -0.483 3.564 4.120 -0.122 0.000 0.254 30 V C 0.670 176.815 176.094 0.085 0.000 1.076 30 V CA 2.743 65.041 62.300 -0.002 0.000 1.087 30 V CB 0.174 31.952 31.823 -0.075 0.000 0.674 30 V HN 0.245 8.549 8.190 0.190 0.000 0.470 31 K N -1.319 119.229 120.400 0.246 0.000 2.152 31 K HA -0.300 4.336 4.320 0.526 0.000 0.206 31 K C 1.125 177.846 176.600 0.201 0.000 1.048 31 K CA 2.612 59.087 56.287 0.313 0.000 0.933 31 K CB -0.935 31.676 32.500 0.186 0.000 0.721 31 K HN 0.184 8.521 8.250 0.188 0.026 0.447 32 G N -3.161 105.692 108.800 0.088 0.000 2.404 32 G HA2 -0.172 3.816 3.960 0.047 0.000 0.215 32 G HA3 -0.172 3.797 3.960 0.015 0.000 0.215 32 G C 1.695 176.583 174.900 -0.020 0.000 1.174 32 G CA 1.481 46.601 45.100 0.034 0.000 0.780 32 G HN -0.172 8.129 8.290 0.072 0.033 0.537 33 M N 2.474 122.006 119.600 -0.113 0.000 2.202 33 M HA -0.305 4.052 4.480 -0.206 0.000 0.262 33 M C 1.427 177.542 176.300 -0.310 0.000 1.063 33 M CA 2.571 57.716 55.300 -0.260 0.000 1.097 33 M CB -0.919 31.459 32.600 -0.369 0.000 1.382 33 M HN -0.675 7.553 8.290 -0.103 0.000 0.413 34 F N -1.868 118.004 119.950 -0.130 0.000 2.451 34 F HA -0.256 4.172 4.527 -0.165 0.000 0.299 34 F C 2.220 177.978 175.800 -0.070 0.000 1.101 34 F CA 2.445 60.374 58.000 -0.119 0.000 1.436 34 F CB -0.870 38.082 39.000 -0.080 0.000 1.074 34 F HN -0.145 8.060 8.300 -0.133 0.015 0.553 35 E N -0.462 119.798 120.200 0.101 0.000 2.166 35 E HA -0.085 4.306 4.350 0.068 0.000 0.192 35 E C 1.286 177.893 176.600 0.013 0.000 0.967 35 E CA 2.165 58.599 56.400 0.057 0.000 0.840 35 E CB 0.147 29.875 29.700 0.046 0.000 0.795 35 E HN -0.009 8.204 8.360 0.061 0.184 0.470 36 V N -0.561 119.336 119.914 -0.029 0.000 2.591 36 V HA -0.235 3.868 4.120 -0.029 0.000 0.249 36 V C 1.224 177.269 176.094 -0.082 0.000 1.053 36 V CA 2.692 64.960 62.300 -0.054 0.000 1.068 36 V CB 0.551 32.329 31.823 -0.075 0.000 0.689 36 V HN -0.690 7.472 8.190 -0.046 0.000 0.462 37 L N -2.227 118.924 121.223 -0.119 0.000 2.341 37 L HA -0.111 4.124 4.340 -0.174 0.000 0.214 37 L C 0.982 177.846 176.870 -0.010 0.000 1.115 37 L CA 2.105 56.863 54.840 -0.137 0.000 0.820 37 L CB 0.243 42.145 42.059 -0.262 0.000 0.944 37 L HN 0.132 8.278 8.230 -0.141 0.000 0.452 38 E N 0.016 120.235 120.200 0.032 0.000 2.065 38 E HA -0.346 4.017 4.350 0.021 0.000 0.201 38 E C -0.562 176.099 176.600 0.102 0.000 1.016 38 E CA 5.558 61.989 56.400 0.051 0.000 0.818 38 E CB -1.881 27.845 29.700 0.042 0.000 0.749 38 E HN -0.506 7.694 8.360 0.032 0.180 0.453 39 P HA -0.061 4.420 4.420 0.102 0.000 0.222 39 P C 1.053 178.378 177.300 0.043 0.000 1.153 39 P CA 2.159 65.301 63.100 0.070 0.000 0.798 39 P CB -0.441 31.284 31.700 0.042 0.000 0.796 40 L N -2.794 118.442 121.223 0.022 0.000 2.362 40 L HA -0.247 4.082 4.340 -0.017 0.000 0.219 40 L C 2.051 178.944 176.870 0.037 0.000 1.134 40 L CA 2.581 57.421 54.840 0.000 0.000 0.807 40 L CB -0.766 41.245 42.059 -0.080 0.000 0.927 40 L HN -0.838 7.240 8.230 0.015 0.161 0.447 41 H N 0.899 119.956 119.070 -0.021 0.000 2.372 41 H HA -0.112 4.623 4.556 0.027 -0.162 0.301 41 H C 0.983 176.308 175.328 -0.004 0.000 1.065 41 H CA 3.144 59.198 56.048 0.010 0.000 1.364 41 H CB 0.437 30.222 29.762 0.039 0.000 1.406 41 H HN -0.184 8.202 8.280 0.212 0.021 0.521 42 A N -0.705 122.042 122.820 -0.121 0.000 1.898 42 A HA -0.163 3.944 4.320 -0.356 0.000 0.214 42 A C 1.596 179.098 177.584 -0.137 0.000 1.183 42 A CA 2.540 54.479 52.037 -0.163 0.000 0.622 42 A CB -0.135 18.911 19.000 0.077 0.000 0.824 42 A HN -0.727 7.553 8.150 0.216 0.000 0.444 43 M N -4.616 114.891 119.600 -0.154 0.000 2.686 43 M HA -0.171 4.225 4.480 -0.141 0.000 0.246 43 M C 0.046 175.853 176.300 -0.821 0.000 1.096 43 M CA 2.337 57.450 55.300 -0.312 0.000 1.076 43 M CB -0.000 32.433 32.600 -0.278 0.000 1.504 43 M HN 0.305 8.426 8.290 -0.097 0.112 0.524 44 M N -3.387 115.910 119.600 -0.505 0.000 2.449 44 M HA 0.086 4.036 4.480 -0.882 0.000 0.262 44 M C 0.320 176.539 176.300 -0.135 0.000 1.152 44 M CA 0.192 55.228 55.300 -0.440 0.000 1.104 44 M CB 1.606 34.157 32.600 -0.081 0.000 1.416 44 M HN -0.776 7.139 8.290 -0.301 0.195 0.519 45 E N -0.724 119.392 120.200 -0.141 0.000 2.216 45 E HA -0.149 4.191 4.350 -0.018 0.000 0.192 45 E C 1.583 178.189 176.600 0.010 0.000 0.973 45 E CA 0.979 57.335 56.400 -0.073 0.000 0.851 45 E CB 0.541 30.125 29.700 -0.193 0.000 0.804 45 E HN -0.434 7.686 8.360 -0.219 0.109 0.477 46 R N -1.338 119.178 120.500 0.027 0.000 2.170 46 R HA -0.208 4.169 4.340 0.062 0.000 0.242 46 R C -0.109 176.281 176.300 0.149 0.000 1.145 46 R CA 1.542 57.698 56.100 0.093 0.000 0.984 46 R CB 0.553 30.927 30.300 0.124 0.000 0.869 46 R HN -0.036 8.216 8.270 -0.029 0.000 0.455 47 G N -3.364 105.584 108.800 0.247 0.000 2.539 47 G HA2 -0.160 3.929 3.960 0.215 0.000 0.686 47 G HA3 -0.160 3.880 3.960 0.135 0.000 0.686 47 G C -2.706 172.359 174.900 0.275 0.000 1.258 47 G CA -1.120 44.119 45.100 0.231 0.000 0.846 47 G HN -0.203 8.224 8.290 0.284 0.034 0.647 48 P HA 0.087 4.160 4.420 -0.578 0.000 0.271 48 P C -1.247 175.941 177.300 -0.187 0.000 1.218 48 P CA -0.465 62.508 63.100 -0.212 0.000 0.780 48 P CB 0.740 32.327 31.700 -0.188 0.000 0.901 49 Q N 3.498 123.112 119.800 -0.311 0.000 2.141 49 Q HA -0.069 4.203 4.340 -0.114 0.000 0.207 49 Q C 0.867 176.761 176.000 -0.177 0.000 0.996 49 Q CA 0.897 56.584 55.803 -0.195 0.000 0.850 49 Q CB 0.381 28.998 28.738 -0.201 0.000 0.952 49 Q HN 0.441 8.392 8.270 -0.532 0.000 0.512 50 T N -0.690 113.740 114.554 -0.207 0.000 2.700 50 T HA -0.215 4.061 4.350 -0.124 0.000 0.226 50 T C -0.100 174.499 174.700 -0.168 0.000 1.209 50 T CA 1.563 63.565 62.100 -0.164 0.000 1.755 50 T CB 0.384 69.158 68.868 -0.157 0.000 1.080 50 T HN 0.213 8.302 8.240 -0.252 0.000 0.380 51 L N -0.772 120.337 121.223 -0.191 0.000 3.126 51 L HA 0.110 4.330 4.340 -0.199 0.000 0.355 51 L C -1.532 175.218 176.870 -0.199 0.000 1.288 51 L CA 1.308 56.038 54.840 -0.184 0.000 0.852 51 L CB 0.135 42.114 42.059 -0.134 0.000 1.193 51 L HN 0.209 8.327 8.230 -0.187 0.000 0.565 52 K N -0.699 119.556 120.400 -0.241 0.000 2.380 52 K HA 0.109 4.312 4.320 -0.196 0.000 0.200 52 K C -0.329 176.104 176.600 -0.279 0.000 1.201 52 K CA 0.577 56.730 56.287 -0.224 0.000 0.916 52 K CB 0.656 33.051 32.500 -0.174 0.000 1.187 52 K HN 0.000 8.084 8.250 -0.277 0.000 0.498 53 E N 0.642 120.617 120.200 -0.374 0.000 2.594 53 E HA -0.028 4.228 4.350 -0.156 0.000 0.300 53 E C -1.405 174.909 176.600 -0.477 0.000 1.568 53 E CA 0.077 56.242 56.400 -0.392 0.000 1.811 53 E CB -2.060 27.173 29.700 -0.778 0.000 1.458 53 E HN 0.146 8.246 8.360 -0.433 0.000 0.470 54 T N -0.315 113.869 114.554 -0.617 0.000 4.130 54 T HA 0.208 4.262 4.350 -0.494 0.000 0.262 54 T C -1.009 173.315 174.700 -0.627 0.000 0.951 54 T CA 0.262 62.035 62.100 -0.544 0.000 1.180 54 T CB 0.792 69.476 68.868 -0.306 0.000 1.009 54 T HN -0.115 7.698 8.240 -0.570 0.086 0.536 55 S N 0.679 115.701 115.700 -1.130 0.000 2.664 55 S HA 0.152 4.397 4.470 -0.375 0.000 0.245 55 S C -1.153 173.239 174.600 -0.347 0.000 1.019 55 S CA 0.121 57.935 58.200 -0.644 0.000 0.996 55 S CB 0.186 63.177 63.200 -0.348 0.000 0.878 55 S HN 0.104 7.164 8.310 -2.083 0.000 0.493 56 F N -4.083 115.879 119.950 0.019 0.000 2.455 56 F HA 0.173 4.971 4.527 0.453 0.000 0.278 56 F C 0.903 176.794 175.800 0.153 0.000 0.887 56 F CA 0.568 58.668 58.000 0.167 0.000 1.104 56 F CB -0.066 38.872 39.000 -0.103 0.000 0.949 56 F HN -0.149 7.597 8.300 -0.805 0.071 0.750 57 N N -0.648 118.128 118.700 0.127 0.000 2.354 57 N HA -0.181 4.670 4.740 0.184 0.000 0.179 57 N C 0.781 176.302 175.510 0.018 0.000 1.021 57 N CA 2.830 55.947 53.050 0.111 0.000 0.887 57 N CB -0.274 38.271 38.487 0.096 0.000 0.974 57 N HN 0.248 8.627 8.380 -0.001 0.000 0.437 58 Q N -2.926 116.831 119.800 -0.072 0.000 2.319 58 Q HA 0.078 4.374 4.340 -0.074 0.000 0.209 58 Q C -0.575 175.318 176.000 -0.178 0.000 0.884 58 Q CA 0.538 56.276 55.803 -0.109 0.000 0.938 58 Q CB -0.492 28.168 28.738 -0.132 0.000 1.098 58 Q HN -0.538 7.656 8.270 -0.128 0.000 0.517 59 A N -2.693 119.971 122.820 -0.260 0.000 2.026 59 A HA 0.157 4.172 4.320 -0.508 0.000 0.201 59 A C -1.357 175.707 177.584 -0.868 0.000 1.318 59 A CA 0.835 52.497 52.037 -0.624 0.000 0.857 59 A CB 1.392 19.918 19.000 -0.790 0.000 0.939 59 A HN -0.207 7.722 8.150 -0.166 0.121 0.476 60 Y N -2.914 117.464 120.300 0.129 0.000 2.497 60 Y HA 0.216 4.834 4.550 0.113 0.000 0.333 60 Y C 0.599 176.593 175.900 0.155 0.000 1.046 60 Y CA -1.564 56.623 58.100 0.145 0.000 1.160 60 Y CB -0.364 38.204 38.460 0.179 0.000 1.123 60 Y HN 0.078 8.214 8.280 -0.018 0.133 0.638 61 G N 2.085 110.986 108.800 0.167 0.000 2.499 61 G HA2 -0.314 3.749 3.960 0.171 0.000 0.221 61 G HA3 -0.314 3.711 3.960 0.109 0.000 0.221 61 G C -0.287 174.693 174.900 0.133 0.000 1.109 61 G CA 1.242 46.431 45.100 0.149 0.000 0.749 61 G HN 0.302 8.644 8.290 0.086 0.000 0.568 62 R N -2.424 118.157 120.500 0.134 0.000 2.246 62 R HA -0.058 4.302 4.340 0.035 0.000 0.199 62 R C -0.430 175.865 176.300 -0.010 0.000 0.984 62 R CA 0.428 56.570 56.100 0.069 0.000 1.015 62 R CB -0.048 30.314 30.300 0.103 0.000 0.930 62 R HN -0.027 8.300 8.270 0.164 0.041 0.475 63 D N -0.512 119.947 120.400 0.097 0.000 1.924 63 D HA -0.223 4.401 4.640 -0.025 0.000 0.253 63 D C 0.778 177.009 176.300 -0.115 0.000 1.154 63 D CA 0.257 54.279 54.000 0.037 0.000 0.945 63 D CB -0.237 40.687 40.800 0.207 0.000 1.297 63 D HN -0.299 8.069 8.370 0.222 0.135 0.502 64 L N -1.347 119.819 121.223 -0.096 0.000 2.054 64 L HA -0.460 3.947 4.340 0.112 0.000 0.220 64 L C 1.920 178.760 176.870 -0.050 0.000 1.081 64 L CA 2.882 57.674 54.840 -0.080 0.000 0.780 64 L CB 0.083 41.839 42.059 -0.504 0.000 0.893 64 L HN 0.163 8.345 8.230 -0.080 0.000 0.438 65 M N -2.016 117.635 119.600 0.086 0.000 2.089 65 M HA -0.445 4.138 4.480 0.171 0.000 0.257 65 M C 2.347 178.621 176.300 -0.042 0.000 1.071 65 M CA 2.892 58.266 55.300 0.124 0.000 1.096 65 M CB -1.234 31.502 32.600 0.227 0.000 1.330 65 M HN 0.302 9.121 8.290 0.210 -0.404 0.403 66 E N -2.077 118.009 120.200 -0.191 0.000 2.140 66 E HA -0.141 3.983 4.350 -0.377 0.000 0.191 66 E C 2.118 178.035 176.600 -1.138 0.000 0.973 66 E CA 2.391 58.480 56.400 -0.519 0.000 0.829 66 E CB 0.192 29.663 29.700 -0.380 0.000 0.781 66 E HN -0.350 7.920 8.360 -0.151 0.000 0.466 67 A N -0.925 121.375 122.820 -0.867 0.000 2.024 67 A HA -0.271 3.407 4.320 -1.069 0.000 0.220 67 A C 0.922 178.265 177.584 -0.403 0.000 1.164 67 A CA 2.842 54.362 52.037 -0.862 0.000 0.643 67 A CB -0.422 17.943 19.000 -1.058 0.000 0.806 67 A HN 0.338 8.012 8.150 -0.610 0.110 0.451 68 Q N -2.960 116.729 119.800 -0.185 0.000 2.387 68 Q HA -0.049 4.378 4.340 0.144 0.000 0.212 68 Q C 1.183 177.239 176.000 0.094 0.000 0.925 68 Q CA 1.677 57.513 55.803 0.055 0.000 0.901 68 Q CB 1.076 29.887 28.738 0.121 0.000 1.020 68 Q HN -0.060 8.069 8.270 -0.206 0.018 0.545 69 E N -0.340 119.865 120.200 0.009 0.000 2.233 69 E HA -0.245 4.218 4.350 0.189 0.000 0.199 69 E C 2.094 178.876 176.600 0.303 0.000 1.004 69 E CA 2.657 59.136 56.400 0.133 0.000 0.819 69 E CB 0.160 29.916 29.700 0.094 0.000 0.738 69 E HN -0.253 7.953 8.360 -0.078 0.107 0.478 70 W N -0.319 121.054 121.300 0.121 0.000 2.264 70 W HA 0.087 4.804 4.660 0.096 0.000 0.445 70 W C 0.508 177.133 176.519 0.177 0.000 0.720 70 W CA -2.005 55.411 57.345 0.119 0.000 2.352 70 W CB -3.208 26.310 29.460 0.096 0.000 0.851 70 W HN -0.129 8.004 8.180 -0.051 0.016 0.582 71 C N -1.318 118.186 119.300 0.341 0.000 2.522 71 C HA -0.155 4.558 4.460 0.423 0.000 0.280 71 C C 1.435 176.502 174.990 0.129 0.000 1.303 71 C CA 1.871 61.053 59.018 0.273 0.000 1.709 71 C CB 0.991 28.845 27.740 0.190 0.000 2.071 71 C HN 0.517 8.814 8.230 0.308 0.117 0.492 72 R N 0.662 121.228 120.500 0.111 0.000 2.159 72 R HA -0.380 3.957 4.340 -0.005 0.000 0.237 72 R C 2.201 178.514 176.300 0.022 0.000 1.131 72 R CA 3.296 59.421 56.100 0.042 0.000 0.982 72 R CB -0.419 29.913 30.300 0.054 0.000 0.868 72 R HN 0.285 8.642 8.270 0.145 0.000 0.453 73 K N -0.643 119.806 120.400 0.082 0.000 2.044 73 K HA -0.139 4.184 4.320 0.006 0.000 0.204 73 K C 2.037 178.681 176.600 0.072 0.000 1.045 73 K CA 2.340 58.663 56.287 0.059 0.000 0.951 73 K CB -0.395 32.140 32.500 0.058 0.000 0.738 73 K HN -0.597 7.622 8.250 0.161 0.128 0.443 74 Y N 1.759 122.103 120.300 0.074 0.000 2.315 74 Y HA -0.332 4.251 4.550 0.055 0.000 0.288 74 Y C 1.782 177.646 175.900 -0.061 0.000 1.154 74 Y CA 2.468 60.587 58.100 0.031 0.000 1.229 74 Y CB -0.310 38.192 38.460 0.071 0.000 0.980 74 Y HN 0.288 8.648 8.280 0.336 0.122 0.540 75 M N -1.632 117.659 119.600 -0.514 0.000 2.102 75 M HA -0.292 3.746 4.480 -0.737 0.000 0.259 75 M C 2.385 178.514 176.300 -0.285 0.000 1.083 75 M CA 2.374 57.372 55.300 -0.504 0.000 1.141 75 M CB -0.341 32.074 32.600 -0.310 0.000 1.318 75 M HN 0.303 8.324 8.290 -0.247 0.121 0.421 76 K N -2.469 117.833 120.400 -0.164 0.000 2.044 76 K HA -0.136 4.120 4.320 -0.107 0.000 0.204 76 K C 2.536 179.089 176.600 -0.079 0.000 1.049 76 K CA 1.337 57.562 56.287 -0.104 0.000 0.945 76 K CB 0.058 32.517 32.500 -0.068 0.000 0.724 76 K HN -0.627 7.543 8.250 -0.134 0.000 0.440 77 S N -2.251 113.413 115.700 -0.059 0.000 2.368 77 S HA -0.160 4.295 4.470 -0.025 0.000 0.224 77 S C 0.825 175.414 174.600 -0.018 0.000 1.029 77 S CA 1.843 60.028 58.200 -0.026 0.000 0.988 77 S CB 0.657 63.856 63.200 -0.002 0.000 0.838 77 S HN 0.059 8.235 8.310 -0.058 0.100 0.462 78 G N 1.283 110.059 108.800 -0.041 0.000 2.361 78 G HA2 -0.397 3.723 3.960 -0.032 0.000 0.294 78 G HA3 -0.397 3.521 3.960 -0.071 0.000 0.294 78 G C -1.376 173.574 174.900 0.084 0.000 1.004 78 G CA 1.103 46.190 45.100 -0.021 0.000 0.870 78 G HN -0.451 7.672 8.290 -0.091 0.113 0.510 79 N N -1.455 117.311 118.700 0.111 0.000 2.424 79 N HA 0.135 4.929 4.740 0.090 0.000 0.271 79 N C 0.365 175.966 175.510 0.151 0.000 0.985 79 N CA -0.802 52.311 53.050 0.105 0.000 0.921 79 N CB 1.860 40.388 38.487 0.068 0.000 1.149 79 N HN -0.471 7.957 8.380 0.115 0.021 0.492 80 V N 5.240 125.242 119.914 0.146 0.000 2.794 80 V HA -0.513 3.704 4.120 0.161 0.000 0.260 80 V C 0.642 176.831 176.094 0.159 0.000 1.103 80 V CA 3.162 65.559 62.300 0.162 0.000 1.125 80 V CB -0.138 31.789 31.823 0.173 0.000 0.702 80 V HN 0.654 8.921 8.190 0.129 0.000 0.494 81 K N -2.209 118.267 120.400 0.127 0.000 2.286 81 K HA -0.315 4.074 4.320 0.115 0.000 0.203 81 K C 1.459 178.140 176.600 0.136 0.000 1.045 81 K CA 2.423 58.778 56.287 0.113 0.000 0.935 81 K CB -1.396 31.147 32.500 0.072 0.000 0.737 81 K HN 0.110 8.376 8.250 0.109 0.049 0.460 82 D N -0.675 119.824 120.400 0.165 0.000 2.216 82 D HA -0.006 4.791 4.640 0.262 0.000 0.208 82 D C 1.753 178.191 176.300 0.230 0.000 0.960 82 D CA 2.583 56.728 54.000 0.241 0.000 0.861 82 D CB 0.097 41.071 40.800 0.290 0.000 0.985 82 D HN 0.170 8.505 8.370 0.162 0.132 0.493 83 L N 0.188 121.502 121.223 0.151 0.000 2.056 83 L HA -0.173 4.129 4.340 -0.064 0.000 0.207 83 L C 2.054 179.024 176.870 0.167 0.000 1.078 83 L CA 2.979 57.818 54.840 -0.002 0.000 0.749 83 L CB -0.983 40.937 42.059 -0.232 0.000 0.901 83 L HN -0.717 7.501 8.230 0.163 0.110 0.433 84 T N -0.554 114.179 114.554 0.298 0.000 2.803 84 T HA -0.463 4.219 4.350 0.553 0.000 0.269 84 T C 2.016 176.934 174.700 0.363 0.000 1.052 84 T CA 4.610 66.950 62.100 0.400 0.000 1.136 84 T CB -0.097 68.933 68.868 0.270 0.000 0.864 84 T HN 0.538 8.810 8.240 0.244 0.114 0.467 85 Q N -0.096 119.844 119.800 0.233 0.000 2.096 85 Q HA -0.165 4.251 4.340 0.127 0.000 0.197 85 Q C 1.920 177.913 176.000 -0.010 0.000 0.964 85 Q CA 2.914 58.810 55.803 0.156 0.000 0.838 85 Q CB -0.540 28.349 28.738 0.253 0.000 0.906 85 Q HN -0.587 7.723 8.270 0.224 0.094 0.444 86 A N 1.271 124.039 122.820 -0.086 0.000 1.940 86 A HA -0.307 3.518 4.320 -0.825 0.000 0.219 86 A C 1.157 178.384 177.584 -0.596 0.000 1.176 86 A CA 3.323 55.028 52.037 -0.552 0.000 0.631 86 A CB -0.660 18.079 19.000 -0.435 0.000 0.814 86 A HN 0.443 8.511 8.150 0.047 0.110 0.446 87 W N -2.421 118.833 121.300 -0.076 0.000 2.363 87 W HA -0.371 4.518 4.660 0.383 0.000 0.296 87 W C 0.152 176.752 176.519 0.134 0.000 1.212 87 W CA 2.571 60.033 57.345 0.194 0.000 1.260 87 W CB -0.258 29.410 29.460 0.346 0.000 1.131 87 W HN 0.778 9.040 8.180 0.309 0.103 0.530 88 D N 0.607 120.753 120.400 -0.424 0.000 2.097 88 D HA -0.291 3.936 4.640 -0.688 0.000 0.197 88 D C 2.182 178.320 176.300 -0.270 0.000 0.984 88 D CA 3.172 56.908 54.000 -0.439 0.000 0.826 88 D CB -0.173 40.518 40.800 -0.182 0.000 0.973 88 D HN -0.649 7.518 8.370 -0.102 0.141 0.460 89 L N -0.904 120.147 121.223 -0.287 0.000 2.093 89 L HA -0.425 3.845 4.340 -0.117 0.000 0.208 89 L C 2.589 179.356 176.870 -0.173 0.000 1.085 89 L CA 3.506 58.194 54.840 -0.253 0.000 0.755 89 L CB -0.241 41.570 42.059 -0.413 0.000 0.904 89 L HN -0.028 7.917 8.230 -0.345 0.078 0.435 90 Y N -1.908 118.292 120.300 -0.167 0.000 2.145 90 Y HA -0.383 4.030 4.550 -0.229 0.000 0.286 90 Y C 2.611 178.450 175.900 -0.102 0.000 1.145 90 Y CA 2.442 60.442 58.100 -0.167 0.000 1.148 90 Y CB -1.076 37.313 38.460 -0.117 0.000 0.981 90 Y HN 0.578 8.462 8.280 -0.469 0.115 0.507 91 Y N 0.079 120.243 120.300 -0.226 0.000 2.243 91 Y HA -0.370 4.053 4.550 -0.212 0.000 0.293 91 Y C 1.985 177.803 175.900 -0.137 0.000 1.124 91 Y CA 2.641 60.534 58.100 -0.346 0.000 1.159 91 Y CB 0.120 37.940 38.460 -1.067 0.000 1.008 91 Y HN 0.487 8.576 8.280 -0.131 0.112 0.527 92 H N -0.244 118.674 119.070 -0.253 0.000 2.357 92 H HA -0.281 4.103 4.556 -0.286 0.000 0.301 92 H C 2.623 177.794 175.328 -0.260 0.000 1.082 92 H CA 3.809 59.706 56.048 -0.251 0.000 1.342 92 H CB 0.264 29.915 29.762 -0.184 0.000 1.389 92 H HN 0.565 8.695 8.280 -0.053 0.118 0.511 93 V N -0.439 119.334 119.914 -0.235 0.000 2.591 93 V HA -0.387 3.375 4.120 -0.597 0.000 0.249 93 V C 0.778 176.698 176.094 -0.289 0.000 1.053 93 V CA 2.419 64.509 62.300 -0.349 0.000 1.068 93 V CB -0.043 31.647 31.823 -0.222 0.000 0.689 93 V HN 0.143 8.166 8.190 -0.093 0.111 0.462 94 F N 0.676 120.439 119.950 -0.311 0.000 2.225 94 F HA -0.324 4.048 4.527 -0.258 0.000 0.302 94 F C -0.093 175.539 175.800 -0.280 0.000 1.068 94 F CA 3.237 61.073 58.000 -0.274 0.000 1.327 94 F CB 0.219 39.094 39.000 -0.208 0.000 1.043 94 F HN 0.156 8.281 8.300 0.021 0.187 0.506 95 R N -5.076 115.141 120.500 -0.472 0.000 2.146 95 R HA -0.121 3.911 4.340 -0.513 0.000 0.206 95 R C 2.098 178.180 176.300 -0.363 0.000 1.049 95 R CA 0.779 56.608 56.100 -0.452 0.000 1.029 95 R CB -0.240 29.848 30.300 -0.353 0.000 0.949 95 R HN -0.777 7.247 8.270 -0.359 0.031 0.471 96 R N -0.107 120.138 120.500 -0.425 0.000 2.082 96 R HA -0.232 3.950 4.340 -0.264 0.000 0.228 96 R C 2.639 178.804 176.300 -0.224 0.000 1.140 96 R CA 2.254 58.098 56.100 -0.426 0.000 0.920 96 R CB -0.546 29.170 30.300 -0.973 0.000 0.828 96 R HN -0.814 7.080 8.270 -0.499 0.076 0.430 97 I N -4.429 115.991 120.570 -0.249 0.000 2.567 97 I HA -0.281 4.071 4.170 0.304 0.000 0.257 97 I C 1.283 177.320 176.117 -0.132 0.000 1.184 97 I CA 3.080 64.385 61.300 0.009 0.000 1.451 97 I CB -0.975 37.048 38.000 0.038 0.000 1.089 97 I HN 0.194 8.064 8.210 -0.385 0.109 0.441 98 S N 1.108 116.591 115.700 -0.362 0.000 2.359 98 S HA -0.292 3.633 4.470 -0.909 0.000 0.224 98 S C 0.594 175.249 174.600 0.092 0.000 1.035 98 S CA 2.403 60.400 58.200 -0.339 0.000 1.018 98 S CB 0.223 63.228 63.200 -0.326 0.000 0.876 98 S HN -0.424 7.509 8.310 -0.370 0.155 0.448 99 K N -2.389 118.035 120.400 0.039 0.000 3.096 99 K HA -0.361 3.984 4.320 0.042 0.000 0.266 99 K C -0.770 175.861 176.600 0.052 0.000 1.043 99 K CA 0.748 57.079 56.287 0.072 0.000 0.758 99 K CB -2.388 30.181 32.500 0.116 0.000 1.260 99 K HN -0.381 7.749 8.250 -0.042 0.095 0.481 100 Q N 0.000 119.801 119.800 0.001 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 100 Q CA 0.000 55.795 55.803 -0.012 0.000 1.022 100 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 100 Q HN 0.000 8.220 8.270 -0.040 0.026 0.481