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 2ezl_1_A DATA FIRST_RESID 76 DATA SEQUENCE MIARPTLEAH DYDREALWSK WDNASDSQRR LAEKWLPAVQ AADEMLNQGI DATA SEQUENCE STKTAFATVA GHYQVSASTL RDKYYQVQKF AKPDWAAALV DGRGASRRN 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 76 M HA 0.000 4.523 4.480 0.072 0.000 0.227 76 M C 0.000 176.313 176.300 0.021 0.000 1.140 76 M CA 0.000 55.329 55.300 0.049 0.000 0.988 76 M CB 0.000 32.628 32.600 0.047 0.000 1.302 77 I N 1.198 121.780 120.570 0.020 0.000 2.752 77 I HA -0.160 3.971 4.170 -0.065 0.000 0.287 77 I C 0.128 176.202 176.117 -0.072 0.000 1.188 77 I CA 0.643 61.912 61.300 -0.052 0.000 1.427 77 I CB 0.214 38.163 38.000 -0.085 0.000 1.365 77 I HN -0.008 8.236 8.210 0.057 0.000 0.585 78 A N 7.375 130.115 122.820 -0.134 0.000 2.497 78 A HA 0.310 4.579 4.320 -0.085 0.000 0.186 78 A C -1.264 176.206 177.584 -0.190 0.000 1.242 78 A CA 0.025 51.990 52.037 -0.120 0.000 1.625 78 A CB 1.129 20.078 19.000 -0.085 0.000 2.054 78 A HN 0.294 8.337 8.150 -0.179 0.000 0.753 79 R N 0.171 120.563 120.500 -0.180 0.000 3.021 79 R HA 0.233 4.382 4.340 -0.319 0.000 0.206 79 R C -2.595 173.605 176.300 -0.166 0.000 1.593 79 R CA -1.226 54.745 56.100 -0.215 0.000 1.243 79 R CB 0.899 31.104 30.300 -0.158 0.000 1.573 79 R HN 0.233 8.419 8.270 -0.139 0.000 0.640 80 P HA 0.190 4.558 4.420 -0.087 0.000 0.272 80 P C -1.209 176.036 177.300 -0.092 0.000 1.223 80 P CA -0.303 62.731 63.100 -0.109 0.000 0.784 80 P CB 0.571 32.216 31.700 -0.091 0.000 0.923 81 T N 1.508 116.026 114.554 -0.061 0.000 2.940 81 T HA -0.053 4.271 4.350 -0.043 0.000 0.309 81 T C -0.964 173.728 174.700 -0.015 0.000 1.056 81 T CA 0.836 62.912 62.100 -0.040 0.000 1.137 81 T CB 0.397 69.245 68.868 -0.034 0.000 0.976 81 T HN -0.134 8.072 8.240 -0.057 0.000 0.547 82 L N 4.658 125.898 121.223 0.028 0.000 2.265 82 L HA 0.132 4.547 4.340 0.125 0.000 0.288 82 L C -0.491 176.423 176.870 0.073 0.000 1.058 82 L CA 0.190 55.115 54.840 0.142 0.000 0.809 82 L CB -0.028 42.176 42.059 0.243 0.000 1.179 82 L HN 0.367 8.608 8.230 0.019 0.000 0.429 83 E N 4.588 124.676 120.200 -0.186 0.000 3.658 83 E HA 0.103 4.343 4.350 -0.183 0.000 0.302 83 E C -0.695 175.449 176.600 -0.761 0.000 0.845 83 E CA -1.099 55.109 56.400 -0.320 0.000 1.239 83 E CB 1.216 30.801 29.700 -0.192 0.000 2.708 83 E HN 0.210 8.463 8.360 -0.179 0.000 0.533 84 A N 0.401 122.901 122.820 -0.533 0.000 2.561 84 A HA -0.138 3.980 4.320 -0.336 0.000 0.234 84 A C -0.775 176.330 177.584 -0.799 0.000 1.055 84 A CA 1.146 52.900 52.037 -0.472 0.000 0.756 84 A CB 0.153 19.015 19.000 -0.230 0.000 0.986 84 A HN -0.056 7.893 8.150 -0.336 0.000 0.505 85 H N 1.435 120.418 119.070 -0.145 0.000 2.695 85 H HA 0.224 4.528 4.556 -0.420 0.000 0.222 85 H C -0.722 174.482 175.328 -0.207 0.000 1.412 85 H CA -1.268 54.631 56.048 -0.248 0.000 1.347 85 H CB 0.229 29.895 29.762 -0.159 0.000 1.858 85 H HN 0.190 8.360 8.280 -0.183 0.000 0.519 86 D N 0.464 120.808 120.400 -0.092 0.000 2.144 86 D HA -0.192 4.480 4.640 0.054 0.000 0.199 86 D C -0.341 176.030 176.300 0.118 0.000 0.984 86 D CA 1.607 55.642 54.000 0.058 0.000 0.834 86 D CB 0.278 41.178 40.800 0.165 0.000 0.955 86 D HN 0.208 8.482 8.370 -0.160 0.000 0.465 87 Y N -4.811 115.547 120.300 0.097 0.000 2.485 87 Y HA 0.252 4.839 4.550 0.060 0.000 0.345 87 Y C -1.623 174.332 175.900 0.092 0.000 0.998 87 Y CA -2.752 55.395 58.100 0.079 0.000 1.059 87 Y CB 1.563 40.063 38.460 0.066 0.000 1.234 87 Y HN -0.706 7.206 8.280 -0.600 0.008 0.461 88 D N 2.401 122.863 120.400 0.103 0.000 2.401 88 D HA 0.063 4.621 4.640 -0.136 0.000 0.254 88 D C 0.739 177.105 176.300 0.111 0.000 1.192 88 D CA 1.110 55.112 54.000 0.003 0.000 0.885 88 D CB 1.214 42.032 40.800 0.030 0.000 1.147 88 D HN 0.279 8.747 8.370 0.164 0.000 0.478 89 R N 3.915 124.431 120.500 0.026 0.000 2.210 89 R HA -0.105 4.438 4.340 0.338 0.000 0.203 89 R C 1.271 177.736 176.300 0.274 0.000 1.010 89 R CA 1.792 58.026 56.100 0.223 0.000 1.008 89 R CB -0.678 29.783 30.300 0.269 0.000 0.923 89 R HN 0.304 8.484 8.270 -0.149 0.000 0.469 90 E N 1.348 121.646 120.200 0.164 0.000 2.118 90 E HA -0.286 4.248 4.350 0.307 0.000 0.195 90 E C 1.911 178.627 176.600 0.194 0.000 0.992 90 E CA 2.870 59.386 56.400 0.195 0.000 0.804 90 E CB -1.076 28.663 29.700 0.066 0.000 0.741 90 E HN 0.480 8.833 8.360 0.034 0.028 0.458 91 A N -1.486 121.416 122.820 0.136 0.000 1.902 91 A HA -0.194 4.190 4.320 0.106 0.000 0.217 91 A C 2.010 179.661 177.584 0.112 0.000 1.181 91 A CA 2.824 54.929 52.037 0.113 0.000 0.623 91 A CB -0.824 18.231 19.000 0.092 0.000 0.818 91 A HN 0.141 8.351 8.150 0.115 0.009 0.443 92 L N -2.229 119.050 121.223 0.093 0.000 2.017 92 L HA -0.305 4.029 4.340 -0.010 0.000 0.208 92 L C 1.628 178.471 176.870 -0.046 0.000 1.073 92 L CA 2.992 57.818 54.840 -0.023 0.000 0.745 92 L CB -0.251 41.747 42.059 -0.102 0.000 0.894 92 L HN -0.483 7.741 8.230 0.128 0.083 0.432 93 W N -2.566 118.800 121.300 0.111 0.000 2.402 93 W HA -0.348 4.397 4.660 0.141 0.000 0.286 93 W C 2.125 178.749 176.519 0.175 0.000 1.221 93 W CA 3.479 60.895 57.345 0.120 0.000 1.257 93 W CB -0.207 29.278 29.460 0.042 0.000 1.120 93 W HN 0.033 8.268 8.180 0.202 0.065 0.551 94 S N 0.215 116.108 115.700 0.322 0.000 2.370 94 S HA -0.460 4.152 4.470 0.237 0.000 0.226 94 S C 1.988 176.706 174.600 0.197 0.000 1.033 94 S CA 3.669 62.005 58.200 0.227 0.000 1.011 94 S CB -0.405 62.884 63.200 0.148 0.000 0.852 94 S HN 0.588 8.841 8.310 0.281 0.225 0.457 95 K N 0.943 121.442 120.400 0.165 0.000 2.057 95 K HA -0.311 4.056 4.320 0.077 0.000 0.206 95 K C 1.736 178.426 176.600 0.150 0.000 1.050 95 K CA 2.772 59.126 56.287 0.112 0.000 0.935 95 K CB -0.254 32.285 32.500 0.066 0.000 0.715 95 K HN -0.717 7.618 8.250 0.152 0.006 0.439 96 W N 0.357 121.688 121.300 0.051 0.000 2.355 96 W HA -0.362 4.320 4.660 0.036 0.000 0.309 96 W C 1.756 178.344 176.519 0.116 0.000 1.206 96 W CA 2.763 60.159 57.345 0.084 0.000 1.284 96 W CB -0.308 29.248 29.460 0.159 0.000 1.145 96 W HN -0.696 7.620 8.180 0.360 0.081 0.502 97 D N -0.090 120.574 120.400 0.440 0.000 2.190 97 D HA -0.347 4.480 4.640 0.311 0.000 0.200 97 D C 1.307 177.632 176.300 0.041 0.000 0.992 97 D CA 3.041 57.198 54.000 0.261 0.000 0.854 97 D CB -0.475 40.488 40.800 0.270 0.000 0.936 97 D HN -0.035 8.687 8.370 0.587 0.000 0.462 98 N N -3.264 115.453 118.700 0.029 0.000 2.398 98 N HA -0.108 4.625 4.740 -0.011 0.000 0.188 98 N C -0.603 174.856 175.510 -0.085 0.000 1.122 98 N CA -0.002 53.038 53.050 -0.016 0.000 0.866 98 N CB 0.039 38.532 38.487 0.011 0.000 0.970 98 N HN -0.801 7.504 8.380 0.083 0.125 0.462 99 A N 0.270 122.984 122.820 -0.176 0.000 2.425 99 A HA -0.022 4.200 4.320 -0.163 0.000 0.242 99 A C -1.057 176.383 177.584 -0.241 0.000 1.077 99 A CA 0.001 51.889 52.037 -0.247 0.000 0.781 99 A CB 1.161 19.901 19.000 -0.435 0.000 1.020 99 A HN -0.080 7.726 8.150 -0.198 0.226 0.494 100 S N -0.655 114.936 115.700 -0.183 0.000 2.593 100 S HA -0.105 4.297 4.470 -0.112 0.000 0.269 100 S C 1.193 175.691 174.600 -0.170 0.000 1.334 100 S CA -0.175 57.942 58.200 -0.138 0.000 1.015 100 S CB 1.182 64.327 63.200 -0.093 0.000 0.912 100 S HN -0.002 8.212 8.310 -0.160 0.000 0.541 101 D N 3.688 124.019 120.400 -0.115 0.000 2.144 101 D HA -0.222 4.344 4.640 -0.124 0.000 0.199 101 D C 2.025 178.276 176.300 -0.082 0.000 0.984 101 D CA 3.354 57.296 54.000 -0.096 0.000 0.834 101 D CB -0.252 40.521 40.800 -0.044 0.000 0.955 101 D HN 0.513 8.832 8.370 -0.085 0.000 0.465 102 S N -0.989 114.673 115.700 -0.063 0.000 2.368 102 S HA -0.367 4.094 4.470 -0.015 0.000 0.225 102 S C 1.878 176.448 174.600 -0.049 0.000 1.030 102 S CA 3.072 61.250 58.200 -0.037 0.000 0.999 102 S CB -0.151 63.033 63.200 -0.026 0.000 0.844 102 S HN -0.471 7.793 8.310 -0.062 0.008 0.459 103 Q N 0.465 120.205 119.800 -0.099 0.000 2.124 103 Q HA -0.407 3.898 4.340 -0.058 0.000 0.202 103 Q C 2.443 178.357 176.000 -0.144 0.000 0.977 103 Q CA 3.184 58.916 55.803 -0.118 0.000 0.850 103 Q CB -0.243 28.386 28.738 -0.182 0.000 0.901 103 Q HN -0.478 7.636 8.270 -0.115 0.087 0.429 104 R N -1.772 118.575 120.500 -0.256 0.000 2.081 104 R HA -0.392 3.697 4.340 -0.419 0.000 0.235 104 R C 2.156 178.505 176.300 0.082 0.000 1.131 104 R CA 3.920 59.886 56.100 -0.223 0.000 0.960 104 R CB -0.288 29.875 30.300 -0.227 0.000 0.856 104 R HN -0.492 7.523 8.270 -0.276 0.089 0.436 105 R N -0.320 120.211 120.500 0.051 0.000 2.081 105 R HA -0.292 4.118 4.340 0.117 0.000 0.235 105 R C 2.263 178.644 176.300 0.135 0.000 1.131 105 R CA 3.257 59.414 56.100 0.095 0.000 0.960 105 R CB -0.244 30.091 30.300 0.058 0.000 0.856 105 R HN -0.564 7.610 8.270 -0.005 0.092 0.436 106 L N -0.905 120.396 121.223 0.131 0.000 2.017 106 L HA -0.360 4.120 4.340 0.233 0.000 0.208 106 L C 1.062 178.117 176.870 0.309 0.000 1.073 106 L CA 3.280 58.247 54.840 0.213 0.000 0.745 106 L CB -0.355 41.796 42.059 0.154 0.000 0.894 106 L HN -0.539 7.656 8.230 0.079 0.082 0.432 107 A N -2.254 120.726 122.820 0.266 0.000 1.902 107 A HA -0.409 4.089 4.320 0.296 0.000 0.217 107 A C 1.748 179.523 177.584 0.318 0.000 1.181 107 A CA 3.312 55.542 52.037 0.322 0.000 0.623 107 A CB -0.947 18.318 19.000 0.441 0.000 0.818 107 A HN -0.511 7.762 8.150 0.205 0.000 0.443 108 E N -1.697 118.678 120.200 0.291 0.000 2.118 108 E HA -0.293 4.194 4.350 0.228 0.000 0.195 108 E C 2.771 179.473 176.600 0.170 0.000 0.992 108 E CA 2.692 59.228 56.400 0.226 0.000 0.804 108 E CB -0.260 29.561 29.700 0.200 0.000 0.741 108 E HN -0.348 8.183 8.360 0.295 0.007 0.458 109 K N -0.113 120.378 120.400 0.151 0.000 2.057 109 K HA -0.225 4.105 4.320 0.016 0.000 0.207 109 K C 2.304 178.857 176.600 -0.078 0.000 1.049 109 K CA 2.802 59.099 56.287 0.018 0.000 0.931 109 K CB 0.113 32.589 32.500 -0.039 0.000 0.714 109 K HN -0.370 7.897 8.250 0.188 0.096 0.440 110 W N -3.599 117.734 121.300 0.055 0.000 3.256 110 W HA -0.026 4.627 4.660 -0.013 0.000 0.269 110 W C 1.571 178.103 176.519 0.021 0.000 1.310 110 W CA 1.444 58.797 57.345 0.013 0.000 1.673 110 W CB 0.262 29.718 29.460 -0.006 0.000 1.115 110 W HN -0.548 7.871 8.180 0.398 0.000 0.686 111 L N 1.075 122.439 121.223 0.234 0.000 2.131 111 L HA -0.096 4.394 4.340 0.251 0.000 0.206 111 L C -1.328 175.638 176.870 0.159 0.000 1.087 111 L CA 4.568 59.537 54.840 0.215 0.000 0.767 111 L CB -1.919 40.264 42.059 0.206 0.000 0.917 111 L HN -0.628 7.689 8.230 0.221 0.046 0.441 112 P HA -0.083 4.396 4.420 0.098 0.000 0.219 112 P C 0.749 178.017 177.300 -0.053 0.000 1.150 112 P CA 2.298 65.436 63.100 0.064 0.000 0.814 112 P CB -0.730 31.032 31.700 0.103 0.000 0.787 113 A N -2.414 120.283 122.820 -0.204 0.000 1.898 113 A HA -0.139 3.792 4.320 -0.649 0.000 0.214 113 A C 1.935 179.490 177.584 -0.047 0.000 1.183 113 A CA 2.906 54.706 52.037 -0.396 0.000 0.622 113 A CB -0.687 17.986 19.000 -0.545 0.000 0.824 113 A HN -0.020 8.040 8.150 -0.149 0.000 0.444 114 V N -1.080 118.900 119.914 0.109 0.000 2.307 114 V HA -0.522 3.794 4.120 0.327 0.000 0.245 114 V C 2.174 178.471 176.094 0.338 0.000 1.045 114 V CA 3.894 66.341 62.300 0.245 0.000 1.024 114 V CB -0.897 30.997 31.823 0.120 0.000 0.651 114 V HN -0.677 7.580 8.190 0.112 0.000 0.449 115 Q N -1.392 118.581 119.800 0.288 0.000 2.084 115 Q HA -0.414 4.127 4.340 0.334 0.000 0.202 115 Q C 2.485 178.588 176.000 0.172 0.000 0.978 115 Q CA 3.398 59.356 55.803 0.258 0.000 0.844 115 Q CB -0.397 28.450 28.738 0.181 0.000 0.898 115 Q HN -0.490 7.927 8.270 0.245 0.000 0.426 116 A N -0.838 122.047 122.820 0.109 0.000 1.898 116 A HA -0.234 4.135 4.320 0.081 0.000 0.216 116 A C 1.609 179.216 177.584 0.039 0.000 1.181 116 A CA 2.641 54.720 52.037 0.070 0.000 0.620 116 A CB -0.648 18.385 19.000 0.056 0.000 0.819 116 A HN -0.263 7.939 8.150 0.087 0.000 0.442 117 A N -1.703 121.135 122.820 0.029 0.000 1.933 117 A HA -0.422 3.808 4.320 -0.151 0.000 0.218 117 A C 1.238 178.765 177.584 -0.096 0.000 1.175 117 A CA 3.082 55.066 52.037 -0.088 0.000 0.628 117 A CB -0.773 18.157 19.000 -0.116 0.000 0.814 117 A HN 0.022 8.208 8.150 0.059 0.000 0.444 118 D N -1.126 119.353 120.400 0.132 0.000 2.123 118 D HA -0.295 4.415 4.640 0.116 0.000 0.196 118 D C 2.130 178.464 176.300 0.057 0.000 0.992 118 D CA 3.040 57.148 54.000 0.181 0.000 0.833 118 D CB -0.215 40.802 40.800 0.361 0.000 0.954 118 D HN -0.451 8.079 8.370 0.281 0.008 0.455 119 E N -0.872 119.358 120.200 0.051 0.000 2.110 119 E HA -0.343 4.024 4.350 0.029 0.000 0.193 119 E C 2.696 179.284 176.600 -0.020 0.000 0.988 119 E CA 2.599 59.013 56.400 0.022 0.000 0.804 119 E CB -0.080 29.640 29.700 0.033 0.000 0.745 119 E HN -0.767 7.636 8.360 0.078 0.004 0.458 120 M N -1.945 117.620 119.600 -0.057 0.000 2.117 120 M HA -0.280 4.158 4.480 -0.069 0.000 0.262 120 M C 2.489 178.714 176.300 -0.125 0.000 1.065 120 M CA 2.067 57.307 55.300 -0.101 0.000 1.114 120 M CB -0.330 32.174 32.600 -0.160 0.000 1.361 120 M HN -0.618 7.557 8.290 -0.053 0.083 0.408 121 L N -2.596 118.534 121.223 -0.156 0.000 2.083 121 L HA -0.315 3.920 4.340 -0.174 0.000 0.209 121 L C 2.913 179.744 176.870 -0.065 0.000 1.083 121 L CA 2.768 57.521 54.840 -0.146 0.000 0.752 121 L CB -0.701 41.255 42.059 -0.172 0.000 0.899 121 L HN -0.005 8.046 8.230 -0.167 0.079 0.433 122 N N -0.657 118.023 118.700 -0.033 0.000 2.453 122 N HA -0.268 4.472 4.740 -0.000 0.000 0.183 122 N C 0.825 176.326 175.510 -0.014 0.000 1.041 122 N CA 2.368 55.413 53.050 -0.008 0.000 0.900 122 N CB -0.897 37.595 38.487 0.009 0.000 0.961 122 N HN -0.279 8.083 8.380 -0.030 0.000 0.443 123 Q N -0.510 119.274 119.800 -0.027 0.000 2.444 123 Q HA -0.055 4.276 4.340 -0.013 0.000 0.206 123 Q C 0.656 176.640 176.000 -0.026 0.000 0.948 123 Q CA -0.029 55.760 55.803 -0.023 0.000 0.946 123 Q CB 0.255 28.976 28.738 -0.028 0.000 1.027 123 Q HN -0.632 7.451 8.270 -0.040 0.163 0.513 124 G N -0.019 108.761 108.800 -0.032 0.000 2.176 124 G HA2 -0.356 3.588 3.960 -0.027 0.000 0.252 124 G HA3 -0.356 3.594 3.960 -0.017 0.000 0.252 124 G C -0.115 174.762 174.900 -0.037 0.000 1.024 124 G CA 0.583 45.666 45.100 -0.028 0.000 0.755 124 G HN -0.280 7.791 8.290 -0.038 0.196 0.507 125 I N -0.334 120.201 120.570 -0.057 0.000 2.638 125 I HA -0.017 4.127 4.170 -0.043 0.000 0.286 125 I C -0.042 176.032 176.117 -0.071 0.000 1.088 125 I CA -0.427 60.836 61.300 -0.062 0.000 1.397 125 I CB 0.982 38.934 38.000 -0.080 0.000 1.414 125 I HN -0.783 7.358 8.210 -0.068 0.027 0.566 126 S N 5.300 120.971 115.700 -0.048 0.000 2.558 126 S HA -0.061 4.397 4.470 -0.020 0.000 0.288 126 S C 1.155 175.719 174.600 -0.059 0.000 1.318 126 S CA 0.275 58.456 58.200 -0.031 0.000 1.056 126 S CB 0.914 64.110 63.200 -0.008 0.000 0.853 126 S HN -0.000 8.288 8.310 -0.037 0.000 0.505 127 T N 3.004 117.541 114.554 -0.030 0.000 2.759 127 T HA -0.340 3.830 4.350 -0.299 0.000 0.269 127 T C 1.744 176.505 174.700 0.101 0.000 1.042 127 T CA 3.638 65.713 62.100 -0.042 0.000 1.140 127 T CB -0.263 68.710 68.868 0.176 0.000 0.864 127 T HN 0.482 8.725 8.240 0.006 0.000 0.455 128 K N 0.715 121.192 120.400 0.129 0.000 2.032 128 K HA -0.211 4.243 4.320 0.223 0.000 0.209 128 K C 2.727 179.376 176.600 0.081 0.000 1.048 128 K CA 3.303 59.675 56.287 0.141 0.000 0.927 128 K CB -0.745 31.805 32.500 0.083 0.000 0.712 128 K HN 0.241 8.540 8.250 0.093 0.008 0.441 129 T N 2.015 116.578 114.554 0.016 0.000 2.777 129 T HA -0.294 4.055 4.350 -0.002 0.000 0.266 129 T C 1.512 176.172 174.700 -0.068 0.000 1.040 129 T CA 4.584 66.673 62.100 -0.019 0.000 1.141 129 T CB -0.425 68.424 68.868 -0.030 0.000 0.868 129 T HN -0.631 7.614 8.240 0.008 0.000 0.444 130 A N 2.023 124.757 122.820 -0.143 0.000 1.858 130 A HA -0.284 3.911 4.320 -0.209 0.000 0.216 130 A C 1.722 179.144 177.584 -0.269 0.000 1.190 130 A CA 3.057 54.930 52.037 -0.273 0.000 0.617 130 A CB -0.788 17.938 19.000 -0.458 0.000 0.827 130 A HN 0.350 8.313 8.150 -0.134 0.106 0.443 131 F N -2.045 117.869 119.950 -0.060 0.000 2.146 131 F HA -0.299 4.193 4.527 -0.057 0.000 0.298 131 F C 1.932 177.713 175.800 -0.033 0.000 1.096 131 F CA 2.925 60.897 58.000 -0.047 0.000 1.275 131 F CB -0.616 38.366 39.000 -0.030 0.000 1.008 131 F HN 0.326 8.391 8.300 -0.206 0.111 0.480 132 A N -0.505 122.403 122.820 0.147 0.000 1.902 132 A HA -0.415 3.961 4.320 0.093 0.000 0.217 132 A C 1.870 179.455 177.584 0.002 0.000 1.181 132 A CA 3.282 55.363 52.037 0.073 0.000 0.623 132 A CB -0.942 18.088 19.000 0.050 0.000 0.818 132 A HN 0.426 8.663 8.150 0.145 0.000 0.443 133 T N 1.557 116.068 114.554 -0.071 0.000 2.708 133 T HA -0.368 3.825 4.350 -0.263 0.000 0.266 133 T C 1.932 176.472 174.700 -0.268 0.000 1.037 133 T CA 5.239 67.194 62.100 -0.241 0.000 1.146 133 T CB -0.417 68.294 68.868 -0.262 0.000 0.865 133 T HN 0.135 8.232 8.240 -0.058 0.109 0.435 134 V N 1.426 121.294 119.914 -0.077 0.000 2.295 134 V HA -0.504 3.746 4.120 0.216 0.000 0.246 134 V C 1.665 177.882 176.094 0.205 0.000 1.049 134 V CA 4.180 66.547 62.300 0.112 0.000 1.024 134 V CB -1.125 30.736 31.823 0.065 0.000 0.648 134 V HN -0.485 7.667 8.190 -0.064 0.000 0.447 135 A N -0.957 121.943 122.820 0.132 0.000 1.972 135 A HA -0.133 4.350 4.320 0.149 -0.073 0.219 135 A C 2.168 179.824 177.584 0.120 0.000 1.169 135 A CA 2.846 54.962 52.037 0.132 0.000 0.635 135 A CB -0.475 18.590 19.000 0.107 0.000 0.810 135 A HN 0.246 8.462 8.150 0.110 0.000 0.446 136 G N -1.738 107.116 108.800 0.090 0.000 2.394 136 G HA2 -0.178 3.843 3.960 0.102 0.000 0.214 136 G HA3 -0.178 3.849 3.960 0.113 0.000 0.214 136 G C 1.127 176.167 174.900 0.234 0.000 1.176 136 G CA 1.497 46.673 45.100 0.126 0.000 0.786 136 G HN -0.116 7.983 8.290 0.041 0.216 0.533 137 H N 0.010 119.089 119.070 0.016 0.000 2.363 137 H HA -0.087 4.388 4.556 -0.135 0.000 0.301 137 H C 0.932 176.097 175.328 -0.273 0.000 1.074 137 H CA 1.666 57.637 56.048 -0.128 0.000 1.354 137 H CB 0.393 30.073 29.762 -0.136 0.000 1.397 137 H HN -0.085 8.145 8.280 0.094 0.106 0.516 138 Y N -2.188 118.171 120.300 0.097 0.000 2.323 138 Y HA 0.092 4.634 4.550 -0.014 0.000 0.331 138 Y C 0.294 176.181 175.900 -0.022 0.000 1.092 138 Y CA -1.044 57.055 58.100 -0.003 0.000 1.150 138 Y CB 1.243 39.670 38.460 -0.055 0.000 1.200 138 Y HN 0.445 8.822 8.280 0.377 0.129 0.472 139 Q N 4.354 124.198 119.800 0.073 0.000 3.254 139 Q HA 0.041 4.410 4.340 0.049 0.000 0.315 139 Q C -1.206 174.808 176.000 0.024 0.000 1.405 139 Q CA -0.156 55.670 55.803 0.038 0.000 0.966 139 Q CB -1.212 27.531 28.738 0.009 0.000 1.706 139 Q HN 0.445 8.740 8.270 0.042 0.000 0.525 140 V N -4.075 115.860 119.914 0.036 0.000 3.074 140 V HA 0.408 4.546 4.120 0.030 0.000 0.314 140 V C -1.373 174.776 176.094 0.092 0.000 1.117 140 V CA -2.807 59.502 62.300 0.015 0.000 1.014 140 V CB 2.238 33.955 31.823 -0.178 0.000 1.057 140 V HN -0.418 7.748 8.190 0.078 0.071 0.438 141 S N 0.583 116.372 115.700 0.148 0.000 2.510 141 S HA 0.116 4.638 4.470 0.087 0.000 0.279 141 S C 1.032 175.704 174.600 0.119 0.000 1.284 141 S CA -0.899 57.373 58.200 0.120 0.000 1.059 141 S CB 1.057 64.326 63.200 0.115 0.000 0.901 141 S HN 0.174 8.608 8.310 0.206 0.000 0.491 142 A N 8.644 131.508 122.820 0.072 0.000 1.902 142 A HA -0.267 4.112 4.320 0.099 0.000 0.217 142 A C 1.897 179.441 177.584 -0.068 0.000 1.181 142 A CA 2.722 54.782 52.037 0.039 0.000 0.623 142 A CB -0.269 18.750 19.000 0.032 0.000 0.818 142 A HN 0.857 9.045 8.150 0.063 0.000 0.443 143 S N -2.228 113.435 115.700 -0.061 0.000 2.368 143 S HA -0.332 4.026 4.470 -0.188 0.000 0.225 143 S C 1.615 176.180 174.600 -0.059 0.000 1.030 143 S CA 3.574 61.715 58.200 -0.100 0.000 0.999 143 S CB -0.209 62.957 63.200 -0.057 0.000 0.844 143 S HN -0.017 8.280 8.310 -0.022 0.000 0.459 144 T N 5.488 120.051 114.554 0.015 0.000 2.708 144 T HA -0.318 4.004 4.350 -0.046 0.000 0.266 144 T C 1.251 175.968 174.700 0.029 0.000 1.037 144 T CA 4.634 66.743 62.100 0.015 0.000 1.146 144 T CB -0.142 68.793 68.868 0.112 0.000 0.865 144 T HN -0.702 7.567 8.240 0.048 0.000 0.435 145 L N 0.892 122.226 121.223 0.184 0.000 2.046 145 L HA -0.313 4.226 4.340 0.332 0.000 0.208 145 L C 1.098 178.034 176.870 0.110 0.000 1.077 145 L CA 3.001 57.996 54.840 0.258 0.000 0.747 145 L CB -0.317 41.935 42.059 0.322 0.000 0.896 145 L HN -0.551 7.811 8.230 0.220 0.000 0.432 146 R N -0.937 119.530 120.500 -0.055 0.000 2.073 146 R HA -0.475 3.833 4.340 -0.054 0.000 0.234 146 R C 1.890 178.224 176.300 0.056 0.000 1.134 146 R CA 3.939 59.952 56.100 -0.146 0.000 0.952 146 R CB -0.400 29.595 30.300 -0.509 0.000 0.850 146 R HN -0.321 7.870 8.270 -0.121 0.006 0.433 147 D N -0.969 119.448 120.400 0.028 0.000 2.117 147 D HA -0.245 4.491 4.640 0.159 0.000 0.197 147 D C 2.672 178.987 176.300 0.025 0.000 0.987 147 D CA 3.223 57.260 54.000 0.062 0.000 0.829 147 D CB -0.618 40.170 40.800 -0.020 0.000 0.961 147 D HN -0.404 7.945 8.370 -0.034 0.000 0.460 148 K N -0.476 119.887 120.400 -0.061 0.000 2.097 148 K HA -0.225 3.977 4.320 -0.196 0.000 0.205 148 K C 2.177 178.676 176.600 -0.168 0.000 1.050 148 K CA 2.436 58.625 56.287 -0.164 0.000 0.938 148 K CB -0.192 32.154 32.500 -0.258 0.000 0.718 148 K HN -0.300 7.912 8.250 -0.063 0.000 0.442 149 Y N 1.416 121.591 120.300 -0.209 0.000 2.128 149 Y HA -0.494 3.831 4.550 -0.375 0.000 0.284 149 Y C 2.358 178.078 175.900 -0.300 0.000 1.154 149 Y CA 4.300 62.214 58.100 -0.310 0.000 1.149 149 Y CB 0.099 38.378 38.460 -0.302 0.000 0.976 149 Y HN -0.138 8.193 8.280 0.085 0.000 0.505 150 Y N -3.955 116.435 120.300 0.151 0.000 2.242 150 Y HA -0.443 4.194 4.550 0.145 0.000 0.291 150 Y C 2.162 178.050 175.900 -0.020 0.000 1.137 150 Y CA 3.346 61.501 58.100 0.092 0.000 1.181 150 Y CB -0.467 38.055 38.460 0.102 0.000 0.989 150 Y HN -0.705 7.627 8.280 0.086 0.000 0.527 151 Q N -0.669 119.181 119.800 0.083 0.000 2.096 151 Q HA -0.280 4.122 4.340 0.103 0.000 0.204 151 Q C 2.630 178.650 176.000 0.033 0.000 0.982 151 Q CA 3.104 58.931 55.803 0.040 0.000 0.850 151 Q CB 0.148 28.860 28.738 -0.043 0.000 0.901 151 Q HN -0.562 7.754 8.270 0.077 0.000 0.422 152 V N -5.009 114.758 119.914 -0.245 0.000 3.217 152 V HA -0.181 3.895 4.120 -0.074 0.000 0.264 152 V C 1.049 177.133 176.094 -0.016 0.000 1.135 152 V CA 1.313 63.378 62.300 -0.391 0.000 1.142 152 V CB -0.763 30.165 31.823 -1.492 0.000 0.754 152 V HN -0.294 7.673 8.190 -0.373 0.000 0.484 153 Q N -0.147 119.646 119.800 -0.013 0.000 2.124 153 Q HA -0.331 4.163 4.340 0.256 0.000 0.202 153 Q C 1.019 177.123 176.000 0.173 0.000 0.977 153 Q CA 2.752 58.646 55.803 0.152 0.000 0.850 153 Q CB -0.245 28.584 28.738 0.152 0.000 0.901 153 Q HN -0.557 7.474 8.270 -0.092 0.183 0.429 154 K N -3.412 117.045 120.400 0.096 0.000 2.432 154 K HA -0.145 4.138 4.320 -0.062 0.000 0.196 154 K C 0.198 176.648 176.600 -0.250 0.000 1.038 154 K CA 0.587 56.813 56.287 -0.101 0.000 0.986 154 K CB 0.201 32.562 32.500 -0.231 0.000 0.782 154 K HN -0.490 7.822 8.250 0.119 0.009 0.485 155 F N -1.432 118.580 119.950 0.105 0.000 2.440 155 F HA 0.023 4.575 4.527 0.042 0.000 0.328 155 F C -0.279 175.674 175.800 0.255 0.000 1.070 155 F CA -1.043 57.038 58.000 0.134 0.000 1.011 155 F CB 1.917 40.988 39.000 0.119 0.000 1.226 155 F HN -0.719 7.623 8.300 0.396 0.196 0.491 156 A N 2.295 125.326 122.820 0.352 0.000 2.555 156 A HA -0.150 4.247 4.320 0.128 0.000 0.233 156 A C -0.573 177.020 177.584 0.015 0.000 1.060 156 A CA 0.959 53.110 52.037 0.190 0.000 0.759 156 A CB 0.504 19.628 19.000 0.208 0.000 0.995 156 A HN 0.361 8.812 8.150 0.340 -0.097 0.506 157 K N 0.143 120.366 120.400 -0.295 0.000 2.057 157 K HA -0.161 2.950 4.320 -2.015 0.000 0.206 157 K C 0.616 176.686 176.600 -0.884 0.000 1.050 157 K CA 3.729 59.395 56.287 -1.035 0.000 0.935 157 K CB -1.043 31.032 32.500 -0.708 0.000 0.715 157 K HN 0.250 8.402 8.250 -0.163 0.000 0.439 158 P HA 0.006 4.343 4.420 -0.139 0.000 0.230 158 P C -0.110 177.248 177.300 0.097 0.000 1.168 158 P CA 1.746 64.788 63.100 -0.095 0.000 0.793 158 P CB -0.444 31.251 31.700 -0.007 0.000 0.851 159 D N -2.409 118.062 120.400 0.119 0.000 2.349 159 D HA -0.107 4.568 4.640 0.059 0.000 0.224 159 D C 1.103 177.467 176.300 0.107 0.000 1.029 159 D CA -0.143 53.909 54.000 0.087 0.000 0.879 159 D CB -1.790 39.066 40.800 0.092 0.000 0.906 159 D HN 0.059 8.474 8.370 0.076 0.000 0.528 160 W N 0.894 122.162 121.300 -0.055 0.000 2.338 160 W HA -0.420 4.159 4.660 -0.135 0.000 0.304 160 W C 1.627 178.083 176.519 -0.104 0.000 1.212 160 W CA 3.743 61.034 57.345 -0.089 0.000 1.264 160 W CB -1.273 28.163 29.460 -0.039 0.000 1.142 160 W HN -0.781 7.429 8.180 0.210 0.096 0.512 161 A N -2.784 120.132 122.820 0.160 0.000 1.908 161 A HA -0.322 4.079 4.320 0.135 0.000 0.218 161 A C 0.754 178.282 177.584 -0.094 0.000 1.181 161 A CA 2.741 54.804 52.037 0.044 0.000 0.627 161 A CB -1.224 17.770 19.000 -0.009 0.000 0.818 161 A HN -0.399 7.864 8.150 0.198 0.005 0.445 162 A N -2.881 119.716 122.820 -0.372 0.000 1.929 162 A HA -0.270 3.978 4.320 -0.120 0.000 0.216 162 A C 2.117 179.581 177.584 -0.200 0.000 1.176 162 A CA 2.134 53.906 52.037 -0.441 0.000 0.628 162 A CB -0.232 18.072 19.000 -1.161 0.000 0.816 162 A HN -0.133 7.685 8.150 -0.411 0.086 0.444 163 A N -0.331 122.344 122.820 -0.242 0.000 2.019 163 A HA -0.201 3.887 4.320 -0.387 0.000 0.219 163 A C 2.025 179.459 177.584 -0.250 0.000 1.164 163 A CA 2.415 54.251 52.037 -0.335 0.000 0.644 163 A CB -0.420 18.294 19.000 -0.477 0.000 0.805 163 A HN 0.481 8.314 8.150 -0.220 0.185 0.449 164 L N -3.877 117.275 121.223 -0.119 0.000 2.551 164 L HA -0.182 4.046 4.340 -0.187 0.000 0.228 164 L C 0.676 177.532 176.870 -0.023 0.000 1.153 164 L CA 1.060 55.851 54.840 -0.083 0.000 0.851 164 L CB -0.319 41.760 42.059 0.033 0.000 0.959 164 L HN -0.197 7.875 8.230 -0.061 0.122 0.451 165 V N -2.879 117.054 119.914 0.033 0.000 3.305 165 V HA -0.190 3.952 4.120 0.038 0.000 0.269 165 V C -0.499 175.562 176.094 -0.055 0.000 1.157 165 V CA 0.471 62.792 62.300 0.034 0.000 1.157 165 V CB -0.099 31.795 31.823 0.117 0.000 0.772 165 V HN -0.567 7.451 8.190 0.033 0.192 0.498 166 D N 0.808 121.143 120.400 -0.107 0.000 2.304 166 D HA 0.117 4.697 4.640 -0.100 0.000 0.247 166 D C 0.517 176.740 176.300 -0.128 0.000 1.089 166 D CA 0.573 54.497 54.000 -0.126 0.000 0.910 166 D CB 0.794 41.489 40.800 -0.176 0.000 1.199 166 D HN -0.739 7.478 8.370 -0.133 0.073 0.426 167 G N 0.114 108.849 108.800 -0.107 0.000 2.466 167 G HA2 -0.217 3.684 3.960 -0.098 0.000 0.204 167 G HA3 -0.217 3.692 3.960 -0.085 0.000 0.204 167 G C -0.237 174.581 174.900 -0.137 0.000 1.600 167 G CA -0.007 45.031 45.100 -0.104 0.000 1.038 167 G HN -0.043 8.191 8.290 -0.093 0.000 0.515 168 R N -0.488 119.941 120.500 -0.118 0.000 2.649 168 R HA -0.035 4.197 4.340 -0.180 0.000 0.270 168 R C 0.928 177.153 176.300 -0.125 0.000 1.105 168 R CA -1.057 54.962 56.100 -0.136 0.000 1.193 168 R CB 0.126 30.365 30.300 -0.102 0.000 1.120 168 R HN 0.066 8.280 8.270 -0.093 0.000 0.561 169 G N -2.182 106.540 108.800 -0.129 0.000 2.349 169 G HA2 -0.153 3.882 3.960 -0.115 0.000 0.232 169 G HA3 -0.153 3.754 3.960 -0.088 0.000 0.232 169 G C -0.997 173.861 174.900 -0.071 0.000 1.240 169 G CA -0.003 45.036 45.100 -0.101 0.000 0.870 169 G HN 0.010 8.214 8.290 -0.144 0.000 0.528 170 A N 3.435 126.222 122.820 -0.055 0.000 2.409 170 A HA 0.060 4.354 4.320 -0.043 0.000 0.267 170 A C -0.005 177.562 177.584 -0.027 0.000 1.127 170 A CA -0.142 51.873 52.037 -0.037 0.000 0.795 170 A CB 0.329 19.316 19.000 -0.022 0.000 1.061 170 A HN 0.331 8.449 8.150 -0.053 0.000 0.502 171 S N 2.084 117.768 115.700 -0.028 0.000 2.368 171 S HA -0.230 4.226 4.470 -0.025 0.000 0.225 171 S C 0.618 175.208 174.600 -0.017 0.000 1.030 171 S CA 1.849 60.035 58.200 -0.023 0.000 0.999 171 S CB 0.353 63.539 63.200 -0.023 0.000 0.844 171 S HN 0.418 8.709 8.310 -0.030 0.000 0.459 172 R N 0.781 121.272 120.500 -0.015 0.000 2.449 172 R HA -0.112 4.221 4.340 -0.012 0.000 0.296 172 R C 0.662 176.957 176.300 -0.008 0.000 1.047 172 R CA 0.707 56.800 56.100 -0.011 0.000 1.018 172 R CB 0.017 30.311 30.300 -0.010 0.000 0.962 172 R HN -0.185 8.075 8.270 -0.017 0.000 0.428 173 R N 2.601 123.095 120.500 -0.010 0.000 2.300 173 R HA 0.010 4.348 4.340 -0.003 0.000 0.199 173 R C -1.174 175.119 176.300 -0.012 0.000 0.920 173 R CA 0.112 56.207 56.100 -0.009 0.000 1.046 173 R CB 0.317 30.608 30.300 -0.015 0.000 0.984 173 R HN 0.445 8.708 8.270 -0.012 0.000 0.493 174 N N 0.000 118.693 118.700 -0.011 0.000 1.763 174 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 174 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 174 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 174 N HN 0.000 8.326 8.380 -0.010 0.048 0.667