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 2kf5_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDA DATA SEQUENCE YQTFTKIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 3.999 4.120 -0.202 0.000 0.244 3 V C 0.000 175.974 176.094 -0.200 0.000 1.182 3 V CA 0.000 62.183 62.300 -0.195 0.000 1.235 3 V CB 0.000 31.742 31.823 -0.134 0.000 1.184 4 I N 3.496 123.923 120.570 -0.238 0.000 2.769 4 I HA 0.309 4.398 4.170 -0.136 0.000 0.298 4 I C -1.508 174.526 176.117 -0.138 0.000 1.128 4 I CA -1.085 60.113 61.300 -0.171 0.000 1.031 4 I CB 3.662 41.546 38.000 -0.192 0.000 1.235 4 I HN 0.047 8.527 8.210 -0.285 -0.441 0.423 5 N N -0.622 118.019 118.700 -0.099 0.000 2.545 5 N HA 0.183 4.927 4.740 0.006 0.000 0.283 5 N C -2.095 173.335 175.510 -0.134 0.000 1.596 5 N CA -0.806 52.194 53.050 -0.084 0.000 0.862 5 N CB 0.705 39.122 38.487 -0.116 0.000 1.422 5 N HN -0.058 8.268 8.380 -0.091 0.000 0.489 6 T N -4.818 109.669 114.554 -0.113 0.000 2.863 6 T HA 0.583 4.743 4.350 -0.317 0.000 0.285 6 T C 0.638 175.260 174.700 -0.129 0.000 1.009 6 T CA -2.629 59.371 62.100 -0.167 0.000 0.989 6 T CB 3.328 72.175 68.868 -0.034 0.000 1.004 6 T HN -0.561 7.648 8.240 -0.053 0.000 0.455 7 F N 4.824 124.813 119.950 0.064 0.000 2.025 7 F HA -0.528 4.051 4.527 0.087 0.000 0.297 7 F C 1.633 177.480 175.800 0.077 0.000 1.171 7 F CA 5.092 63.135 58.000 0.072 0.000 1.204 7 F CB -1.352 37.679 39.000 0.052 0.000 0.948 7 F HN 0.682 8.640 8.300 -0.571 0.000 0.512 8 D N -2.180 118.397 120.400 0.296 0.000 2.133 8 D HA -0.342 4.400 4.640 0.169 0.000 0.192 8 D C 2.611 178.998 176.300 0.146 0.000 1.001 8 D CA 4.265 58.372 54.000 0.178 0.000 0.844 8 D CB -0.784 40.096 40.800 0.134 0.000 0.944 8 D HN 0.132 8.719 8.370 0.361 0.000 0.447 9 G N -0.365 108.510 108.800 0.125 0.000 2.476 9 G HA2 -0.309 3.729 3.960 0.129 0.000 0.218 9 G HA3 -0.309 3.700 3.960 0.082 0.000 0.218 9 G C 1.605 176.591 174.900 0.143 0.000 1.164 9 G CA 2.141 47.311 45.100 0.116 0.000 0.768 9 G HN -0.573 7.790 8.290 0.121 0.000 0.560 10 V N 2.986 122.967 119.914 0.113 0.000 2.295 10 V HA -0.510 3.671 4.120 0.102 0.000 0.246 10 V C 1.979 178.160 176.094 0.145 0.000 1.049 10 V CA 4.163 66.529 62.300 0.110 0.000 1.024 10 V CB -0.725 31.136 31.823 0.062 0.000 0.648 10 V HN 0.475 8.607 8.190 0.091 0.112 0.447 11 A N 0.281 123.197 122.820 0.160 0.000 1.865 11 A HA -0.451 3.977 4.320 0.180 0.000 0.217 11 A C 1.743 179.401 177.584 0.123 0.000 1.191 11 A CA 3.828 55.964 52.037 0.165 0.000 0.623 11 A CB -0.932 18.175 19.000 0.178 0.000 0.826 11 A HN 0.499 8.752 8.150 0.172 0.000 0.444 12 D N -0.078 120.395 120.400 0.122 0.000 2.116 12 D HA -0.310 4.347 4.640 0.028 0.000 0.193 12 D C 2.436 178.783 176.300 0.078 0.000 0.998 12 D CA 3.995 58.042 54.000 0.079 0.000 0.836 12 D CB -0.429 40.432 40.800 0.102 0.000 0.951 12 D HN 0.576 8.906 8.370 0.135 0.121 0.449 13 Y N 0.882 121.216 120.300 0.058 0.000 2.128 13 Y HA -0.405 4.349 4.550 0.340 0.000 0.284 13 Y C 2.113 178.030 175.900 0.028 0.000 1.154 13 Y CA 4.132 62.320 58.100 0.146 0.000 1.149 13 Y CB 0.200 38.725 38.460 0.110 0.000 0.976 13 Y HN -0.159 8.307 8.280 0.310 0.000 0.505 14 L N -1.341 119.935 121.223 0.090 0.000 2.027 14 L HA -0.485 3.721 4.340 -0.224 0.000 0.206 14 L C 2.395 179.063 176.870 -0.336 0.000 1.074 14 L CA 3.268 58.004 54.840 -0.173 0.000 0.745 14 L CB -0.279 41.729 42.059 -0.084 0.000 0.898 14 L HN 0.554 8.813 8.230 0.164 0.070 0.433 15 Q N -2.111 117.589 119.800 -0.167 0.000 2.291 15 Q HA -0.250 3.979 4.340 -0.184 0.000 0.205 15 Q C 2.069 177.889 176.000 -0.300 0.000 0.970 15 Q CA 2.943 58.653 55.803 -0.155 0.000 0.876 15 Q CB -0.050 28.672 28.738 -0.028 0.000 0.935 15 Q HN 0.828 8.948 8.270 -0.046 0.123 0.455 16 T N -1.456 112.840 114.554 -0.430 0.000 3.044 16 T HA -0.056 3.917 4.350 -0.628 0.000 0.237 16 T C 1.028 175.132 174.700 -0.993 0.000 1.001 16 T CA 2.458 64.118 62.100 -0.735 0.000 1.160 16 T CB 1.523 69.870 68.868 -0.869 0.000 0.889 16 T HN -0.071 7.832 8.240 -0.328 0.141 0.442 17 Y N -2.881 117.082 120.300 -0.562 0.000 2.458 17 Y HA 0.089 4.349 4.550 -0.483 0.000 0.254 17 Y C 0.318 175.973 175.900 -0.408 0.000 1.120 17 Y CA 0.810 58.583 58.100 -0.545 0.000 1.282 17 Y CB 0.286 38.295 38.460 -0.751 0.000 1.109 17 Y HN 0.322 8.133 8.280 -0.585 0.118 0.526 18 H N -5.428 113.334 119.070 -0.512 0.000 4.531 18 H HA -0.393 3.335 4.556 -1.608 -0.137 0.149 18 H C -0.596 174.587 175.328 -0.242 0.000 0.789 18 H CA 2.112 57.686 56.048 -0.789 0.000 1.231 18 H CB -2.152 27.286 29.762 -0.540 0.000 0.916 18 H HN -0.076 7.861 8.280 -0.344 0.137 0.424 19 K N 0.483 120.923 120.400 0.068 0.000 2.249 19 K HA 0.008 4.437 4.320 0.181 0.000 0.280 19 K C -0.512 176.225 176.600 0.228 0.000 1.033 19 K CA -0.741 55.645 56.287 0.164 0.000 0.946 19 K CB 1.061 33.652 32.500 0.153 0.000 1.005 19 K HN -0.275 7.822 8.250 0.027 0.168 0.469 20 L N 3.922 125.243 121.223 0.164 0.000 2.513 20 L HA -0.038 4.303 4.340 0.000 0.000 0.272 20 L C -1.614 175.344 176.870 0.147 0.000 1.187 20 L CA -1.518 53.378 54.840 0.093 0.000 0.895 20 L CB -0.041 42.052 42.059 0.057 0.000 1.147 20 L HN 0.214 8.539 8.230 0.159 0.000 0.483 21 P HA -0.176 3.554 4.420 -1.150 0.000 0.257 21 P C -1.373 175.860 177.300 -0.113 0.000 1.144 21 P CA 0.199 63.090 63.100 -0.349 0.000 0.761 21 P CB 0.165 31.747 31.700 -0.197 0.000 0.734 22 D N 3.904 124.194 120.400 -0.184 0.000 2.569 22 D HA -0.276 4.354 4.640 -0.017 0.000 0.254 22 D C -0.516 175.706 176.300 -0.130 0.000 1.274 22 D CA 1.371 55.321 54.000 -0.084 0.000 1.306 22 D CB -1.288 39.472 40.800 -0.068 0.000 1.139 22 D HN 0.322 8.508 8.370 -0.308 0.000 0.511 23 N N -4.225 114.400 118.700 -0.124 0.000 2.446 23 N HA -0.146 4.487 4.740 -0.179 0.000 0.205 23 N C -1.754 173.528 175.510 -0.380 0.000 1.393 23 N CA 0.341 53.244 53.050 -0.244 0.000 1.642 23 N CB 0.233 38.520 38.487 -0.334 0.000 1.081 23 N HN 0.436 8.768 8.380 -0.034 0.028 0.692 24 Y N 0.296 120.543 120.300 -0.087 0.000 2.602 24 Y HA 0.805 5.584 4.550 -0.107 -0.294 0.330 24 Y C -1.186 174.676 175.900 -0.062 0.000 1.114 24 Y CA -1.038 57.014 58.100 -0.081 0.000 1.182 24 Y CB 3.572 41.998 38.460 -0.056 0.000 1.305 24 Y HN -0.873 7.448 8.280 0.067 0.000 0.502 25 I N -7.695 112.960 120.570 0.141 0.000 2.842 25 I HA 0.406 4.619 4.170 0.072 0.000 0.297 25 I C -1.078 175.072 176.117 0.056 0.000 1.380 25 I CA -1.437 59.898 61.300 0.057 0.000 1.018 25 I CB 4.121 42.109 38.000 -0.021 0.000 1.311 25 I HN -0.505 7.909 8.210 0.214 -0.075 0.439 26 T N -0.155 114.436 114.554 0.061 0.000 2.900 26 T HA 0.028 4.508 4.350 0.078 -0.083 0.307 26 T C 1.067 175.796 174.700 0.049 0.000 1.065 26 T CA 0.008 62.148 62.100 0.066 0.000 1.105 26 T CB 1.095 70.009 68.868 0.076 0.000 0.979 26 T HN 1.001 9.754 8.240 0.063 -0.475 0.544 27 K N 4.128 124.567 120.400 0.065 0.000 2.020 27 K HA -0.478 3.870 4.320 0.047 0.000 0.212 27 K C 1.928 178.619 176.600 0.152 0.000 1.050 27 K CA 5.193 61.545 56.287 0.108 0.000 0.929 27 K CB -0.292 32.302 32.500 0.156 0.000 0.714 27 K HN 1.007 9.799 8.250 0.073 -0.499 0.443 28 S N -1.289 114.483 115.700 0.121 0.000 2.369 28 S HA -0.424 4.118 4.470 0.120 0.000 0.225 28 S C 1.948 176.611 174.600 0.105 0.000 1.043 28 S CA 3.973 62.239 58.200 0.109 0.000 1.074 28 S CB -0.568 62.681 63.200 0.082 0.000 0.962 28 S HN 0.022 8.395 8.310 0.105 0.000 0.433 29 E N 1.429 121.678 120.200 0.081 0.000 2.048 29 E HA -0.447 3.941 4.350 0.064 0.000 0.202 29 E C 2.199 178.847 176.600 0.080 0.000 1.021 29 E CA 3.011 59.451 56.400 0.066 0.000 0.825 29 E CB -0.263 29.465 29.700 0.047 0.000 0.756 29 E HN -0.484 7.920 8.360 0.074 0.000 0.454 30 A N -1.274 121.587 122.820 0.068 0.000 1.892 30 A HA -0.418 3.920 4.320 0.030 0.000 0.218 30 A C 2.349 180.104 177.584 0.285 0.000 1.188 30 A CA 3.314 55.398 52.037 0.079 0.000 0.631 30 A CB -0.931 17.995 19.000 -0.124 0.000 0.822 30 A HN 0.171 8.347 8.150 0.043 0.000 0.447 31 Q N -0.473 119.535 119.800 0.346 0.000 2.050 31 Q HA -0.278 4.478 4.340 0.375 -0.190 0.202 31 Q C 3.501 179.601 176.000 0.166 0.000 0.980 31 Q CA 2.767 58.752 55.803 0.303 0.000 0.840 31 Q CB 0.201 29.076 28.738 0.228 0.000 0.898 31 Q HN 0.564 8.893 8.270 0.299 0.120 0.424 32 A N 0.215 123.110 122.820 0.126 0.000 1.969 32 A HA -0.161 4.201 4.320 0.070 0.000 0.218 32 A C 1.757 179.390 177.584 0.082 0.000 1.169 32 A CA 2.540 54.627 52.037 0.084 0.000 0.635 32 A CB -0.470 18.571 19.000 0.068 0.000 0.810 32 A HN 0.608 8.711 8.150 0.131 0.125 0.445 33 L N -5.194 116.086 121.223 0.095 0.000 2.362 33 L HA -0.269 4.108 4.340 0.061 0.000 0.219 33 L C 0.702 177.628 176.870 0.093 0.000 1.134 33 L CA 1.419 56.307 54.840 0.080 0.000 0.807 33 L CB 0.247 42.349 42.059 0.071 0.000 0.927 33 L HN 0.257 8.341 8.230 0.110 0.213 0.447 34 G N -4.693 104.181 108.800 0.123 0.000 2.273 34 G HA2 -0.263 3.744 3.960 0.079 0.000 0.162 34 G HA3 -0.263 3.755 3.960 0.096 0.000 0.162 34 G C -1.182 173.819 174.900 0.168 0.000 1.006 34 G CA -0.837 44.329 45.100 0.111 0.000 0.704 34 G HN -0.630 7.569 8.290 0.143 0.177 0.487 35 W N 3.692 124.999 121.300 0.012 0.000 2.591 35 W HA -0.227 4.443 4.660 0.017 0.000 0.330 35 W C -1.485 175.053 176.519 0.032 0.000 1.435 35 W CA 0.416 57.769 57.345 0.013 0.000 1.350 35 W CB -0.280 29.172 29.460 -0.012 0.000 1.434 35 W HN 0.024 8.396 8.180 0.321 0.000 0.553 36 V N 10.327 130.068 119.914 -0.289 0.000 2.604 36 V HA 0.149 4.032 4.120 -0.396 0.000 0.305 36 V C -0.283 175.547 176.094 -0.440 0.000 1.043 36 V CA -1.747 60.341 62.300 -0.354 0.000 0.888 36 V CB 3.168 34.915 31.823 -0.126 0.000 0.995 36 V HN 0.382 8.861 8.190 -0.063 -0.326 0.429 37 A N 8.794 131.342 122.820 -0.454 0.000 1.851 37 A HA -0.252 3.920 4.320 -0.246 0.000 0.216 37 A C 1.156 178.675 177.584 -0.109 0.000 1.195 37 A CA 3.654 55.532 52.037 -0.265 0.000 0.622 37 A CB -0.565 18.308 19.000 -0.210 0.000 0.831 37 A HN 0.625 8.508 8.150 -0.446 0.000 0.444 38 S N -1.687 113.951 115.700 -0.104 0.000 3.593 38 S HA -0.051 4.377 4.470 -0.069 0.000 0.224 38 S C -0.445 174.135 174.600 -0.033 0.000 1.333 38 S CA 1.125 59.286 58.200 -0.064 0.000 1.164 38 S CB -1.433 61.733 63.200 -0.056 0.000 1.281 38 S HN -0.013 8.222 8.310 -0.124 0.000 0.457 39 K N 0.880 121.279 120.400 -0.001 0.000 2.963 39 K HA -0.024 4.320 4.320 0.041 0.000 0.194 39 K C 0.169 176.865 176.600 0.161 0.000 2.210 39 K CA 0.601 56.920 56.287 0.054 0.000 1.462 39 K CB 0.893 33.419 32.500 0.042 0.000 2.492 39 K HN 0.175 8.313 8.250 0.003 0.113 0.563 40 G N 1.183 110.143 108.800 0.267 0.000 2.153 40 G HA2 -0.421 4.046 3.960 0.845 0.000 0.252 40 G HA3 -0.421 3.952 3.960 0.689 0.000 0.252 40 G C -0.728 174.439 174.900 0.445 0.000 0.994 40 G CA 0.610 46.062 45.100 0.587 0.000 0.698 40 G HN 0.500 8.767 8.290 0.143 0.109 0.521 41 N N -1.488 117.407 118.700 0.324 0.000 2.359 41 N HA -0.349 4.604 4.740 0.199 -0.094 0.261 41 N C -1.696 173.970 175.510 0.260 0.000 1.267 41 N CA 0.551 53.749 53.050 0.246 0.000 0.864 41 N CB -0.147 38.448 38.487 0.180 0.000 1.063 41 N HN -0.484 8.002 8.380 0.255 0.047 0.474 42 L N 3.916 125.242 121.223 0.171 0.000 1.492 42 L HA 0.081 4.445 4.340 0.041 0.000 0.135 42 L C -0.394 176.538 176.870 0.103 0.000 1.363 42 L CA 2.598 57.488 54.840 0.083 0.000 1.164 42 L CB 1.080 43.131 42.059 -0.013 0.000 2.427 42 L HN -0.107 8.403 8.230 0.167 -0.180 0.476 43 A N 0.107 123.020 122.820 0.155 0.000 1.986 43 A HA -0.357 4.161 4.320 0.110 -0.132 0.220 43 A C 0.414 178.036 177.584 0.064 0.000 1.171 43 A CA 3.142 55.245 52.037 0.109 0.000 0.640 43 A CB -0.851 18.204 19.000 0.092 0.000 0.811 43 A HN 0.379 8.648 8.150 0.199 0.000 0.451 44 D N -2.438 118.003 120.400 0.069 0.000 2.084 44 D HA -0.270 4.393 4.640 0.039 0.000 0.199 44 D C 1.341 177.665 176.300 0.039 0.000 0.981 44 D CA 1.304 55.334 54.000 0.050 0.000 0.841 44 D CB -0.521 40.314 40.800 0.058 0.000 0.997 44 D HN -0.139 8.262 8.370 0.090 0.023 0.454 45 V N -6.034 113.907 119.914 0.045 0.000 2.667 45 V HA -0.083 4.053 4.120 0.027 0.000 0.252 45 V C -0.394 175.711 176.094 0.017 0.000 1.065 45 V CA 1.227 63.547 62.300 0.032 0.000 1.083 45 V CB 0.428 32.276 31.823 0.042 0.000 0.692 45 V HN -0.622 7.604 8.190 0.060 0.000 0.468 46 A N -0.291 122.540 122.820 0.019 0.000 3.127 46 A HA 0.574 4.890 4.320 -0.007 0.000 0.319 46 A C -2.938 174.661 177.584 0.026 0.000 1.104 46 A CA -2.433 49.605 52.037 0.002 0.000 0.802 46 A CB 0.626 19.609 19.000 -0.029 0.000 1.193 46 A HN 0.412 8.448 8.150 0.035 0.135 0.479 47 P HA -0.181 4.261 4.420 0.022 -0.009 0.248 47 P C -0.697 176.594 177.300 -0.016 0.000 1.553 47 P CA 0.459 63.562 63.100 0.006 0.000 0.901 47 P CB -2.012 29.683 31.700 -0.009 0.000 1.816 48 G N -1.389 107.423 108.800 0.020 0.000 2.500 48 G HA2 -0.198 3.938 3.960 -0.073 0.000 0.227 48 G HA3 -0.198 3.722 3.960 -0.067 0.000 0.227 48 G C -1.872 173.027 174.900 -0.002 0.000 1.157 48 G CA -0.050 45.037 45.100 -0.023 0.000 0.945 48 G HN 0.372 8.632 8.290 0.086 0.081 0.518 49 K N 0.214 120.652 120.400 0.064 0.000 2.318 49 K HA 0.234 4.446 4.320 -0.179 0.000 0.249 49 K C -1.945 174.527 176.600 -0.213 0.000 0.942 49 K CA -1.178 55.041 56.287 -0.112 0.000 0.808 49 K CB 3.273 35.692 32.500 -0.135 0.000 1.189 49 K HN -0.633 7.734 8.250 0.194 0.000 0.428 50 S N 3.530 118.972 115.700 -0.429 0.000 2.482 50 S HA 0.295 4.388 4.470 -0.628 0.000 0.303 50 S C -1.242 173.127 174.600 -0.384 0.000 1.091 50 S CA -1.116 56.774 58.200 -0.516 0.000 1.057 50 S CB 2.285 65.179 63.200 -0.509 0.000 1.031 50 S HN 0.374 8.352 8.310 -0.553 0.000 0.485 51 I N 2.474 122.826 120.570 -0.363 0.000 2.779 51 I HA -0.002 4.154 4.170 -0.173 -0.090 0.285 51 I C 0.521 176.711 176.117 0.122 0.000 1.134 51 I CA -1.028 60.145 61.300 -0.213 0.000 1.398 51 I CB -0.486 37.217 38.000 -0.494 0.000 1.404 51 I HN 0.653 8.533 8.210 -0.550 0.000 0.587 52 G N 1.150 110.037 108.800 0.145 0.000 2.352 52 G HA2 -0.060 4.122 3.960 0.086 0.000 0.305 52 G HA3 -0.060 3.945 3.960 0.074 0.000 0.305 52 G C -1.915 173.042 174.900 0.095 0.000 1.537 52 G CA 0.434 45.606 45.100 0.120 0.000 0.959 52 G HN 0.734 8.956 8.290 0.068 0.109 0.668 53 G N -0.093 108.766 108.800 0.099 0.000 2.143 53 G HA2 -0.335 3.766 3.960 0.236 0.000 0.175 53 G HA3 -0.335 3.702 3.960 0.129 0.000 0.175 53 G C -0.417 174.573 174.900 0.149 0.000 1.004 53 G CA -0.419 44.774 45.100 0.154 0.000 0.671 53 G HN 0.196 8.557 8.290 0.118 0.000 0.512 54 D N 0.350 120.828 120.400 0.130 0.000 2.325 54 D HA 0.062 4.764 4.640 0.103 0.000 0.262 54 D C -0.446 175.921 176.300 0.112 0.000 1.263 54 D CA -0.274 53.793 54.000 0.112 0.000 1.020 54 D CB 0.984 41.844 40.800 0.101 0.000 1.117 54 D HN -0.352 8.095 8.370 0.127 0.000 0.545 55 I N -1.615 119.027 120.570 0.119 0.000 2.499 55 I HA 0.058 4.272 4.170 0.074 0.000 0.288 55 I C -1.502 174.735 176.117 0.200 0.000 1.048 55 I CA -1.075 60.288 61.300 0.106 0.000 1.062 55 I CB 1.182 39.218 38.000 0.060 0.000 1.238 55 I HN -0.102 8.184 8.210 0.127 0.000 0.426 56 F N 6.940 126.880 119.950 -0.018 0.000 2.588 56 F HA 0.354 4.875 4.527 -0.010 0.000 0.310 56 F C -0.705 175.100 175.800 0.009 0.000 1.082 56 F CA -0.866 57.133 58.000 -0.001 0.000 0.929 56 F CB 4.275 43.282 39.000 0.013 0.000 1.254 56 F HN 0.220 8.619 8.300 0.166 0.000 0.455 57 S N 4.909 120.273 115.700 -0.561 0.000 2.503 57 S HA 0.029 4.412 4.470 -0.144 0.000 0.217 57 S C -0.078 174.438 174.600 -0.140 0.000 0.999 57 S CA 1.079 59.102 58.200 -0.295 0.000 0.914 57 S CB 0.885 63.882 63.200 -0.338 0.000 0.782 57 S HN 0.480 8.035 8.310 -1.257 0.000 0.520 58 N N -1.629 116.983 118.700 -0.146 0.000 2.782 58 N HA -0.326 4.696 4.740 0.470 0.000 0.251 58 N C 0.772 176.292 175.510 0.016 0.000 1.101 58 N CA 0.985 54.147 53.050 0.188 0.000 0.764 58 N CB -1.147 37.524 38.487 0.307 0.000 1.122 58 N HN 0.145 8.029 8.380 -0.765 0.037 0.561 59 R N -2.205 118.223 120.500 -0.121 0.000 2.117 59 R HA -0.415 3.883 4.340 -0.070 0.000 0.243 59 R C 1.015 177.294 176.300 -0.034 0.000 1.143 59 R CA 3.093 59.141 56.100 -0.086 0.000 0.968 59 R CB -0.132 30.089 30.300 -0.131 0.000 0.863 59 R HN 0.120 8.173 8.270 -0.304 0.035 0.444 60 E N -4.491 115.716 120.200 0.012 0.000 2.401 60 E HA -0.184 4.163 4.350 -0.005 0.000 0.199 60 E C 0.334 176.911 176.600 -0.038 0.000 1.023 60 E CA 0.487 56.893 56.400 0.010 0.000 0.859 60 E CB -0.811 28.926 29.700 0.062 0.000 0.780 60 E HN -0.133 8.244 8.360 0.051 0.013 0.523 61 G N -1.112 107.660 108.800 -0.047 0.000 2.273 61 G HA2 -0.307 3.641 3.960 -0.083 0.000 0.280 61 G HA3 -0.307 3.607 3.960 -0.076 0.000 0.280 61 G C 0.111 174.899 174.900 -0.186 0.000 1.047 61 G CA 0.795 45.839 45.100 -0.095 0.000 0.869 61 G HN 0.092 8.142 8.290 -0.016 0.230 0.502 62 K N -1.735 118.506 120.400 -0.265 0.000 2.400 62 K HA -0.081 4.021 4.320 -0.363 0.000 0.194 62 K C -0.676 175.502 176.600 -0.703 0.000 1.033 62 K CA 0.308 56.328 56.287 -0.445 0.000 1.021 62 K CB 0.828 33.045 32.500 -0.472 0.000 0.808 62 K HN -0.083 8.237 8.250 -0.200 -0.191 0.505 63 L N -1.559 119.240 121.223 -0.706 0.000 2.359 63 L HA 0.400 4.159 4.340 -0.969 0.000 0.256 63 L C -2.281 174.287 176.870 -0.505 0.000 1.026 63 L CA -3.387 50.845 54.840 -1.013 0.000 0.828 63 L CB 1.173 41.986 42.059 -2.075 0.000 1.406 63 L HN -0.733 7.341 8.230 -0.515 -0.153 0.413 64 P HA -0.113 4.307 4.420 -0.000 0.000 0.264 64 P C -1.023 176.474 177.300 0.328 0.000 1.173 64 P CA 0.555 63.712 63.100 0.095 0.000 0.761 64 P CB 0.592 32.432 31.700 0.234 0.000 0.794 65 G N 1.024 109.917 108.800 0.155 0.000 3.086 65 G HA2 0.390 4.459 3.960 0.181 0.000 0.282 65 G HA3 0.390 4.401 3.960 0.085 0.000 0.282 65 G C -2.356 172.574 174.900 0.050 0.000 1.343 65 G CA -1.572 43.602 45.100 0.123 0.000 0.895 65 G HN 0.249 8.591 8.290 0.088 0.000 0.557 66 K N -3.383 117.027 120.400 0.017 0.000 4.234 66 K HA 0.047 4.368 4.320 0.003 0.000 0.555 66 K C -1.595 174.995 176.600 -0.018 0.000 0.929 66 K CA -0.074 56.211 56.287 -0.003 0.000 0.851 66 K CB 0.516 33.007 32.500 -0.015 0.000 1.633 66 K HN -0.172 8.087 8.250 0.015 0.000 0.709 67 S N 1.211 116.896 115.700 -0.024 0.000 3.829 67 S HA -0.069 4.386 4.470 -0.026 0.000 0.250 67 S C 0.515 175.089 174.600 -0.043 0.000 1.263 67 S CA 0.102 58.284 58.200 -0.030 0.000 0.955 67 S CB -1.813 61.371 63.200 -0.027 0.000 1.611 67 S HN 0.125 8.421 8.310 -0.023 0.000 0.483 68 G N 4.326 113.099 108.800 -0.046 0.000 3.405 68 G HA2 -0.346 3.578 3.960 -0.061 0.000 0.676 68 G HA3 -0.346 3.574 3.960 -0.067 0.000 0.676 68 G C -2.424 172.425 174.900 -0.085 0.000 1.039 68 G CA 0.056 45.118 45.100 -0.063 0.000 0.855 68 G HN 0.286 8.526 8.290 -0.037 0.028 0.443 69 R N 3.514 123.964 120.500 -0.082 0.000 2.686 69 R HA 0.566 4.791 4.340 -0.192 0.000 0.286 69 R C -1.654 174.544 176.300 -0.169 0.000 0.969 69 R CA -1.631 54.387 56.100 -0.136 0.000 0.898 69 R CB 4.278 34.548 30.300 -0.050 0.000 1.183 69 R HN 0.118 8.352 8.270 -0.059 0.000 0.456 70 T N 1.915 116.273 114.554 -0.327 0.000 2.794 70 T HA 0.440 4.689 4.350 -0.168 0.000 0.280 70 T C -1.301 173.115 174.700 -0.474 0.000 0.987 70 T CA -0.854 61.064 62.100 -0.304 0.000 0.993 70 T CB 1.717 70.391 68.868 -0.322 0.000 0.939 70 T HN 0.182 8.167 8.240 -0.426 0.000 0.449 71 W N 5.544 126.752 121.300 -0.153 0.000 2.785 71 W HA 0.301 4.790 4.660 -0.284 0.000 0.333 71 W C -2.055 174.338 176.519 -0.209 0.000 1.062 71 W CA -1.053 56.185 57.345 -0.179 0.000 1.233 71 W CB 4.235 33.670 29.460 -0.043 0.000 1.413 71 W HN 1.081 9.205 8.180 0.078 0.103 0.489 72 R N -0.556 119.866 120.500 -0.129 0.000 2.740 72 R HA 0.434 4.782 4.340 0.012 0.000 0.273 72 R C -2.455 173.822 176.300 -0.039 0.000 0.998 72 R CA -1.271 54.697 56.100 -0.219 0.000 0.900 72 R CB 4.093 34.065 30.300 -0.547 0.000 1.223 72 R HN 0.718 8.873 8.270 -0.191 0.000 0.466 73 E N 0.564 120.853 120.200 0.147 0.000 2.370 73 E HA 0.971 5.648 4.350 0.337 -0.124 0.259 73 E C -1.794 174.939 176.600 0.221 0.000 0.947 73 E CA -2.364 54.190 56.400 0.256 0.000 0.809 73 E CB 4.053 33.895 29.700 0.237 0.000 1.300 73 E HN 0.302 8.735 8.360 0.122 0.000 0.419 74 A N -3.470 119.445 122.820 0.159 0.000 2.577 74 A HA 0.265 4.570 4.320 -0.025 0.000 0.297 74 A C -2.481 175.157 177.584 0.090 0.000 1.060 74 A CA -0.405 51.612 52.037 -0.034 0.000 0.697 74 A CB 3.403 22.122 19.000 -0.468 0.000 1.281 74 A HN 0.030 8.308 8.150 0.215 0.000 0.402 75 D N 1.592 122.114 120.400 0.204 0.000 2.382 75 D HA 0.099 4.753 4.640 0.023 0.000 0.240 75 D C -1.052 175.302 176.300 0.090 0.000 1.146 75 D CA 1.979 56.037 54.000 0.096 0.000 0.897 75 D CB 1.646 42.427 40.800 -0.032 0.000 1.197 75 D HN 0.293 8.843 8.370 0.301 0.000 0.432 76 I N -0.055 120.476 120.570 -0.066 0.000 2.865 76 I HA 0.191 4.348 4.170 -0.151 -0.078 0.302 76 I C -1.500 174.511 176.117 -0.177 0.000 1.140 76 I CA -1.956 59.204 61.300 -0.233 0.000 1.021 76 I CB 3.992 41.571 38.000 -0.702 0.000 1.233 76 I HN -0.492 7.674 8.210 -0.073 0.000 0.427 77 N N 0.307 118.896 118.700 -0.185 0.000 2.681 77 N HA -0.448 4.235 4.740 -0.094 0.000 0.259 77 N C -2.228 173.289 175.510 0.010 0.000 1.066 77 N CA 1.559 54.556 53.050 -0.088 0.000 0.717 77 N CB -1.700 36.748 38.487 -0.065 0.000 0.885 77 N HN 0.802 8.920 8.380 -0.237 0.120 0.547 78 Y N -1.663 118.558 120.300 -0.132 0.000 2.570 78 Y HA 0.201 4.698 4.550 -0.088 0.000 0.345 78 Y C -1.556 174.276 175.900 -0.112 0.000 1.014 78 Y CA -1.035 56.993 58.100 -0.120 0.000 1.063 78 Y CB 3.309 41.671 38.460 -0.163 0.000 1.272 78 Y HN -0.546 7.741 8.280 0.012 0.000 0.477 79 T N 0.310 114.017 114.554 -1.412 0.000 3.422 79 T HA 0.058 4.052 4.350 -0.593 0.000 0.179 79 T C -1.484 172.517 174.700 -1.164 0.000 0.946 79 T CA 0.083 61.629 62.100 -0.925 0.000 1.025 79 T CB 1.175 69.765 68.868 -0.464 0.000 1.298 79 T HN 0.258 7.247 8.240 -2.085 0.000 0.312 80 S N 1.847 117.045 115.700 -0.836 0.000 2.673 80 S HA 0.185 4.538 4.470 -0.195 0.000 0.256 80 S C -1.000 173.557 174.600 -0.071 0.000 1.141 80 S CA -0.771 57.231 58.200 -0.329 0.000 1.109 80 S CB -0.250 62.859 63.200 -0.151 0.000 1.101 80 S HN -0.292 7.624 8.310 -0.657 0.000 0.471 81 G N 6.148 115.092 108.800 0.239 0.000 1.960 81 G HA2 -0.097 4.012 3.960 0.248 0.000 0.066 81 G HA3 -0.097 4.000 3.960 0.228 0.000 0.066 81 G C -2.384 172.825 174.900 0.516 0.000 0.709 81 G CA 0.969 46.257 45.100 0.313 0.000 1.109 81 G HN 0.646 9.285 8.290 0.582 0.000 0.343 82 F N 0.957 121.113 119.950 0.345 0.000 2.740 82 F HA 0.441 5.096 4.527 0.214 0.000 0.357 82 F C -1.287 174.661 175.800 0.247 0.000 1.141 82 F CA -2.008 56.144 58.000 0.253 0.000 1.044 82 F CB 3.340 42.448 39.000 0.180 0.000 1.430 82 F HN -0.094 8.503 8.300 0.495 0.000 0.518 83 R N -0.752 119.546 120.500 -0.336 0.000 2.615 83 R HA -0.024 4.274 4.340 -0.070 0.000 0.178 83 R C -1.101 175.313 176.300 0.189 0.000 0.958 83 R CA -0.031 56.001 56.100 -0.113 0.000 1.275 83 R CB 0.378 30.504 30.300 -0.290 0.000 1.207 83 R HN 0.156 7.487 8.270 -1.564 0.000 0.535 84 N N -1.979 116.793 118.700 0.119 0.000 3.704 84 N HA -0.034 4.817 4.740 0.184 0.000 0.346 84 N C -0.884 174.655 175.510 0.048 0.000 1.289 84 N CA -0.093 53.032 53.050 0.126 0.000 0.660 84 N CB 0.100 38.647 38.487 0.101 0.000 3.327 84 N HN -0.022 8.378 8.380 0.035 0.000 0.479 85 S N -1.009 114.701 115.700 0.018 0.000 2.520 85 S HA -0.018 4.389 4.470 -0.105 0.000 0.219 85 S C -0.095 174.471 174.600 -0.056 0.000 1.028 85 S CA 0.475 58.645 58.200 -0.050 0.000 0.921 85 S CB 1.000 64.186 63.200 -0.024 0.000 0.844 85 S HN -0.001 8.334 8.310 0.041 0.000 0.495 86 D N 4.067 124.486 120.400 0.033 0.000 2.363 86 D HA -0.100 4.753 4.640 0.354 0.000 0.263 86 D C -1.337 175.003 176.300 0.066 0.000 1.258 86 D CA 1.594 55.701 54.000 0.178 0.000 0.907 86 D CB -0.413 40.463 40.800 0.126 0.000 1.107 86 D HN -0.130 8.409 8.370 0.038 -0.146 0.495 87 R N 2.245 122.845 120.500 0.167 0.000 2.651 87 R HA 0.517 4.867 4.340 0.017 0.000 0.278 87 R C -2.431 174.057 176.300 0.313 0.000 1.010 87 R CA -1.953 54.188 56.100 0.068 0.000 0.896 87 R CB 4.737 34.897 30.300 -0.233 0.000 1.211 87 R HN 0.966 9.301 8.270 0.278 0.101 0.456 88 I N 2.241 122.978 120.570 0.279 0.000 2.530 88 I HA 0.572 5.138 4.170 0.468 -0.115 0.297 88 I C -3.068 173.278 176.117 0.382 0.000 1.011 88 I CA -2.236 59.301 61.300 0.396 0.000 1.107 88 I CB 3.681 41.903 38.000 0.369 0.000 1.285 88 I HN 0.314 8.625 8.210 0.169 0.000 0.436 89 L N 6.456 127.957 121.223 0.463 0.000 2.341 89 L HA 0.619 5.368 4.340 0.482 -0.120 0.278 89 L C -1.543 175.802 176.870 0.791 0.000 1.005 89 L CA -1.978 53.186 54.840 0.539 0.000 0.818 89 L CB 2.074 44.370 42.059 0.395 0.000 1.259 89 L HN 0.857 9.369 8.230 0.471 0.000 0.418 90 Y N 0.691 121.359 120.300 0.613 0.000 2.477 90 Y HA 0.914 5.985 4.550 0.506 -0.218 0.347 90 Y C -2.129 173.744 175.900 -0.046 0.000 0.981 90 Y CA -2.990 55.356 58.100 0.409 0.000 1.033 90 Y CB 2.842 41.481 38.460 0.298 0.000 1.245 90 Y HN 1.122 9.703 8.280 0.501 0.000 0.455 91 S N 1.974 117.228 115.700 -0.743 0.000 2.758 91 S HA 0.752 4.375 4.470 -1.641 -0.138 0.292 91 S C 1.792 175.842 174.600 -0.916 0.000 1.131 91 S CA -2.413 54.911 58.200 -1.459 0.000 0.997 91 S CB 2.976 64.975 63.200 -2.002 0.000 1.111 91 S HN 0.050 8.171 8.310 -0.316 0.000 0.552 92 S N 1.974 117.127 115.700 -0.912 0.000 2.359 92 S HA -0.358 3.549 4.470 -0.938 0.000 0.223 92 S C 0.716 174.683 174.600 -1.055 0.000 1.039 92 S CA 3.306 60.985 58.200 -0.869 0.000 1.042 92 S CB -0.301 62.551 63.200 -0.580 0.000 0.915 92 S HN 0.504 8.240 8.310 -0.958 0.000 0.439 93 D N -1.827 118.167 120.400 -0.676 0.000 2.392 93 D HA -0.171 4.248 4.640 -0.369 0.000 0.228 93 D C -0.115 176.048 176.300 -0.228 0.000 1.003 93 D CA 0.147 53.901 54.000 -0.411 0.000 0.917 93 D CB -1.542 39.132 40.800 -0.211 0.000 0.890 93 D HN 0.056 8.063 8.370 -0.606 0.000 0.532 94 W N -5.584 115.640 121.300 -0.127 0.000 3.105 94 W HA -0.529 4.232 4.660 0.057 -0.067 0.308 94 W C -0.945 175.608 176.519 0.056 0.000 1.182 94 W CA 0.233 57.565 57.345 -0.021 0.000 0.612 94 W CB -3.216 26.208 29.460 -0.060 0.000 2.238 94 W HN -0.301 7.147 8.180 -0.782 0.263 1.307 95 L N -1.264 120.049 121.223 0.151 0.000 2.360 95 L HA -0.047 4.473 4.340 0.300 0.000 0.276 95 L C -0.861 176.323 176.870 0.523 0.000 1.121 95 L CA 0.215 55.244 54.840 0.315 0.000 0.845 95 L CB -0.102 42.170 42.059 0.356 0.000 1.143 95 L HN 0.110 8.407 8.230 -0.092 -0.122 0.452 96 I N 2.930 123.788 120.570 0.480 0.000 2.441 96 I HA 0.663 5.498 4.170 0.735 -0.224 0.295 96 I C -0.884 175.488 176.117 0.425 0.000 0.994 96 I CA -1.194 60.434 61.300 0.547 0.000 1.144 96 I CB 2.700 40.924 38.000 0.373 0.000 1.314 96 I HN -0.296 8.103 8.210 0.316 0.000 0.445 97 Y N 6.012 126.532 120.300 0.367 0.000 2.536 97 Y HA 0.402 5.134 4.550 0.188 -0.069 0.347 97 Y C -1.890 174.128 175.900 0.197 0.000 1.000 97 Y CA -1.478 56.769 58.100 0.245 0.000 1.051 97 Y CB 4.734 43.336 38.460 0.237 0.000 1.259 97 Y HN 1.064 9.702 8.280 0.778 0.109 0.468 98 K N 0.686 121.181 120.400 0.157 0.000 2.259 98 K HA 0.770 5.295 4.320 0.158 -0.110 0.249 98 K C -1.707 174.788 176.600 -0.175 0.000 0.942 98 K CA -1.756 54.508 56.287 -0.038 0.000 0.816 98 K CB 3.777 35.999 32.500 -0.464 0.000 1.155 98 K HN 1.258 9.449 8.250 0.094 0.116 0.428 99 T N 3.106 117.532 114.554 -0.214 0.000 2.921 99 T HA 0.800 5.066 4.350 -0.367 -0.136 0.297 99 T C -0.859 173.707 174.700 -0.223 0.000 1.013 99 T CA -2.148 59.725 62.100 -0.379 0.000 0.990 99 T CB 2.000 70.380 68.868 -0.812 0.000 1.023 99 T HN 0.777 9.002 8.240 -0.025 0.000 0.447 100 T N 4.080 118.515 114.554 -0.199 0.000 3.132 100 T HA 0.584 5.014 4.350 -0.003 -0.081 0.274 100 T C -0.358 174.284 174.700 -0.096 0.000 1.011 100 T CA -1.293 60.757 62.100 -0.084 0.000 0.899 100 T CB 0.668 69.498 68.868 -0.063 0.000 1.089 100 T HN 0.866 8.971 8.240 -0.225 0.000 0.543 101 D N 1.240 121.551 120.400 -0.148 0.000 2.772 101 D HA 0.064 4.667 4.640 -0.061 0.000 0.272 101 D C -0.603 175.632 176.300 -0.109 0.000 1.314 101 D CA -1.990 51.952 54.000 -0.098 0.000 0.835 101 D CB -1.761 38.993 40.800 -0.078 0.000 1.080 101 D HN -0.617 7.563 8.370 -0.217 0.059 0.482 102 A N -1.024 121.681 122.820 -0.191 0.000 2.429 102 A HA -0.391 3.626 4.320 -0.506 0.000 0.290 102 A C -1.108 176.375 177.584 -0.168 0.000 1.439 102 A CA 1.055 52.935 52.037 -0.261 0.000 0.731 102 A CB -1.848 17.133 19.000 -0.032 0.000 1.138 102 A HN -0.741 7.214 8.150 -0.204 0.073 0.384 103 Y N -6.425 113.811 120.300 -0.106 0.000 3.305 103 Y HA -0.483 3.908 4.550 -0.264 0.000 0.209 103 Y C -0.634 175.242 175.900 -0.040 0.000 1.354 103 Y CA 1.249 59.295 58.100 -0.090 0.000 1.392 103 Y CB -2.984 35.522 38.460 0.076 0.000 1.446 103 Y HN -0.080 7.809 8.280 -0.652 0.000 0.553 104 Q N -3.042 116.678 119.800 -0.133 0.000 2.612 104 Q HA 0.177 4.635 4.340 0.197 0.000 0.193 104 Q C 0.022 176.035 176.000 0.023 0.000 0.828 104 Q CA 0.849 56.677 55.803 0.041 0.000 0.851 104 Q CB 2.826 31.566 28.738 0.002 0.000 1.178 104 Q HN -0.220 8.022 8.270 -0.340 -0.176 0.634 105 T N -0.936 113.528 114.554 -0.150 0.000 2.771 105 T HA 0.100 4.542 4.350 0.155 0.000 0.291 105 T C -0.842 173.718 174.700 -0.234 0.000 0.954 105 T CA -0.480 61.594 62.100 -0.042 0.000 1.045 105 T CB 1.068 69.913 68.868 -0.037 0.000 0.917 105 T HN 0.019 8.773 8.240 -0.191 -0.628 0.484 106 F N 6.011 125.967 119.950 0.012 0.000 2.318 106 F HA 0.342 5.045 4.527 0.053 -0.144 0.356 106 F C -0.088 175.793 175.800 0.135 0.000 1.109 106 F CA -1.529 56.503 58.000 0.054 0.000 1.234 106 F CB -0.696 38.295 39.000 -0.015 0.000 1.545 106 F HN 0.503 9.108 8.300 0.508 0.000 0.534 107 T N 4.930 119.563 114.554 0.132 0.000 2.907 107 T HA 0.034 4.459 4.350 0.126 0.000 0.298 107 T C -0.994 173.741 174.700 0.058 0.000 1.017 107 T CA 0.274 62.425 62.100 0.084 0.000 1.118 107 T CB 1.137 69.980 68.868 -0.040 0.000 0.948 107 T HN 0.267 8.503 8.240 -0.007 0.000 0.531 108 K N 7.044 127.403 120.400 -0.069 0.000 2.237 108 K HA -0.114 3.510 4.320 -1.161 0.000 0.270 108 K C -0.318 176.090 176.600 -0.321 0.000 1.015 108 K CA 0.640 56.581 56.287 -0.578 0.000 0.949 108 K CB 0.602 32.737 32.500 -0.608 0.000 0.976 108 K HN 0.325 8.581 8.250 0.009 0.000 0.472 109 I N -1.296 119.083 120.570 -0.319 0.000 4.706 109 I HA 0.370 4.473 4.170 -0.112 0.000 0.321 109 I C -0.141 175.928 176.117 -0.079 0.000 1.249 109 I CA 0.214 61.438 61.300 -0.127 0.000 1.321 109 I CB 2.914 40.889 38.000 -0.042 0.000 1.342 109 I HN 0.352 8.271 8.210 -0.484 0.000 0.463 110 R N 0.000 120.444 120.500 -0.094 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.100 56.100 0.000 0.000 0.921 110 R CB 0.000 30.351 30.300 0.085 0.000 0.687 110 R HN 0.000 8.158 8.270 -0.187 0.000 0.535