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 1xee_1_A DATA FIRST_RESID 31 DATA SEQUENCE NSGLPTTLGK LDERLRNYLK KGTKNSAQFE KMVILTENKG YYTVYLNTPL DATA SEQUENCE AEDRKNVELL GKMYKTYFFK KGESKSSYVI NGPGKTNEYA Y 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 31 N HA 0.000 4.750 4.740 0.017 0.000 0.220 31 N C 0.000 175.526 175.510 0.027 0.000 1.280 31 N CA 0.000 53.061 53.050 0.019 0.000 0.885 31 N CB 0.000 38.492 38.487 0.008 0.000 1.341 32 S N 4.079 119.794 115.700 0.026 0.000 2.216 32 S HA 0.294 4.785 4.470 0.035 0.000 0.156 32 S C -0.654 173.960 174.600 0.023 0.000 1.665 32 S CA 0.750 58.968 58.200 0.030 0.000 1.262 32 S CB -0.146 63.074 63.200 0.033 0.000 1.207 32 S HN 0.400 8.723 8.310 0.021 0.000 0.427 33 G N 1.158 109.970 108.800 0.020 0.000 4.362 33 G HA2 -0.070 3.904 3.960 0.024 0.000 0.220 33 G HA3 -0.070 3.901 3.960 0.019 0.000 0.220 33 G C -2.757 172.152 174.900 0.016 0.000 0.795 33 G CA 0.325 45.437 45.100 0.020 0.000 0.920 33 G HN -0.212 8.089 8.290 0.017 0.000 0.715 34 L N 0.178 121.408 121.223 0.010 0.000 2.406 34 L HA 0.388 4.733 4.340 0.008 0.000 0.272 34 L C -2.407 174.462 176.870 -0.002 0.000 0.980 34 L CA -3.167 51.676 54.840 0.005 0.000 0.831 34 L CB 2.983 45.044 42.059 0.003 0.000 1.253 34 L HN -0.655 7.641 8.230 0.009 -0.061 0.406 35 P HA 0.023 4.433 4.420 -0.017 0.000 0.263 35 P C -0.943 176.343 177.300 -0.022 0.000 1.247 35 P CA 0.068 63.161 63.100 -0.011 0.000 0.876 35 P CB -0.449 31.251 31.700 -0.001 0.000 0.928 36 T N 4.735 119.266 114.554 -0.038 0.000 2.994 36 T HA 0.181 4.512 4.350 -0.032 0.000 0.322 36 T C -0.714 173.948 174.700 -0.063 0.000 1.199 36 T CA -1.597 60.476 62.100 -0.044 0.000 0.945 36 T CB 0.752 69.593 68.868 -0.046 0.000 1.754 36 T HN 0.042 8.257 8.240 -0.043 0.000 0.571 37 T N -2.157 112.356 114.554 -0.068 0.000 2.929 37 T HA 0.281 4.702 4.350 -0.074 -0.115 0.284 37 T C 0.435 175.065 174.700 -0.117 0.000 1.014 37 T CA -1.567 60.486 62.100 -0.077 0.000 1.051 37 T CB 2.224 71.060 68.868 -0.052 0.000 1.028 37 T HN -0.051 8.152 8.240 -0.061 0.000 0.485 38 L N 2.887 124.028 121.223 -0.137 0.000 2.079 38 L HA -0.312 3.873 4.340 -0.258 0.000 0.210 38 L C 1.349 178.144 176.870 -0.125 0.000 1.081 38 L CA 2.789 57.521 54.840 -0.179 0.000 0.752 38 L CB -0.352 41.611 42.059 -0.160 0.000 0.896 38 L HN 1.039 9.093 8.230 -0.113 0.109 0.433 39 G N -3.422 105.328 108.800 -0.084 0.000 2.440 39 G HA2 -0.417 3.509 3.960 -0.057 0.000 0.218 39 G HA3 -0.417 3.620 3.960 -0.048 -0.106 0.218 39 G C 0.774 175.631 174.900 -0.072 0.000 1.154 39 G CA 2.319 47.381 45.100 -0.063 0.000 0.767 39 G HN -0.005 8.160 8.290 -0.072 0.081 0.552 40 K N 1.620 121.974 120.400 -0.078 0.000 2.044 40 K HA -0.193 4.087 4.320 -0.066 0.000 0.204 40 K C 2.184 178.719 176.600 -0.110 0.000 1.049 40 K CA 2.883 59.123 56.287 -0.077 0.000 0.945 40 K CB -0.002 32.462 32.500 -0.061 0.000 0.724 40 K HN -0.723 7.384 8.250 -0.078 0.096 0.440 41 L N -0.423 120.721 121.223 -0.132 0.000 2.083 41 L HA -0.397 3.829 4.340 -0.189 0.000 0.209 41 L C 1.361 178.112 176.870 -0.199 0.000 1.083 41 L CA 3.131 57.866 54.840 -0.175 0.000 0.752 41 L CB -0.201 41.751 42.059 -0.178 0.000 0.899 41 L HN -0.405 7.748 8.230 -0.128 0.000 0.433 42 D N 0.263 120.569 120.400 -0.157 0.000 2.103 42 D HA -0.432 4.132 4.640 -0.128 0.000 0.190 42 D C 1.776 178.004 176.300 -0.120 0.000 0.997 42 D CA 3.913 57.838 54.000 -0.125 0.000 0.833 42 D CB -0.006 40.742 40.800 -0.087 0.000 0.961 42 D HN 0.315 8.598 8.370 -0.145 0.000 0.447 43 E N -0.712 119.425 120.200 -0.106 0.000 2.114 43 E HA -0.471 3.838 4.350 -0.067 0.000 0.199 43 E C 2.608 179.121 176.600 -0.145 0.000 1.008 43 E CA 3.038 59.382 56.400 -0.094 0.000 0.810 43 E CB -0.041 29.618 29.700 -0.069 0.000 0.739 43 E HN -0.585 7.718 8.360 -0.094 0.000 0.456 44 R N -1.617 118.740 120.500 -0.239 0.000 2.066 44 R HA -0.203 3.958 4.340 -0.298 0.000 0.232 44 R C 2.725 178.536 176.300 -0.815 0.000 1.131 44 R CA 1.681 57.511 56.100 -0.451 0.000 0.955 44 R CB -0.632 29.395 30.300 -0.456 0.000 0.851 44 R HN -0.626 7.418 8.270 -0.220 0.093 0.432 45 L N -0.500 120.341 121.223 -0.638 0.000 2.042 45 L HA -0.423 3.597 4.340 -0.533 0.000 0.210 45 L C 2.204 179.025 176.870 -0.083 0.000 1.076 45 L CA 3.517 58.132 54.840 -0.376 0.000 0.749 45 L CB -0.530 41.435 42.059 -0.156 0.000 0.893 45 L HN 0.530 8.387 8.230 -0.442 0.108 0.432 46 R N -2.710 117.749 120.500 -0.070 0.000 2.073 46 R HA -0.477 3.880 4.340 0.028 0.000 0.234 46 R C 2.514 178.804 176.300 -0.017 0.000 1.134 46 R CA 3.723 59.816 56.100 -0.012 0.000 0.952 46 R CB -0.164 30.130 30.300 -0.010 0.000 0.850 46 R HN 0.040 8.247 8.270 -0.106 0.000 0.433 47 N N -1.048 117.636 118.700 -0.026 0.000 2.244 47 N HA -0.212 4.546 4.740 0.030 0.000 0.183 47 N C 2.340 177.934 175.510 0.140 0.000 1.016 47 N CA 2.745 55.817 53.050 0.037 0.000 0.866 47 N CB -0.541 37.964 38.487 0.029 0.000 0.980 47 N HN -0.700 7.636 8.380 -0.073 0.000 0.430 48 Y N -0.045 120.233 120.300 -0.036 0.000 2.193 48 Y HA -0.341 4.191 4.550 -0.030 0.000 0.285 48 Y C 2.415 178.245 175.900 -0.117 0.000 1.166 48 Y CA 1.604 59.673 58.100 -0.050 0.000 1.181 48 Y CB -0.877 37.571 38.460 -0.020 0.000 0.976 48 Y HN 0.331 8.482 8.280 0.088 0.182 0.520 49 L N -3.430 117.766 121.223 -0.046 0.000 2.083 49 L HA -0.420 3.687 4.340 -0.387 0.000 0.209 49 L C 2.055 178.877 176.870 -0.081 0.000 1.083 49 L CA 3.124 57.828 54.840 -0.226 0.000 0.752 49 L CB -1.003 40.878 42.059 -0.296 0.000 0.899 49 L HN -0.392 7.811 8.230 -0.036 0.005 0.433 50 K N -2.385 118.005 120.400 -0.016 0.000 2.103 50 K HA -0.133 4.280 4.320 -0.003 -0.095 0.204 50 K C 1.717 178.324 176.600 0.010 0.000 1.052 50 K CA 2.423 58.712 56.287 0.003 0.000 0.945 50 K CB -0.118 32.391 32.500 0.014 0.000 0.722 50 K HN -0.449 7.697 8.250 0.004 0.106 0.443 51 K N -3.474 116.939 120.400 0.023 0.000 2.432 51 K HA -0.038 4.288 4.320 0.009 0.000 0.196 51 K C 1.229 177.830 176.600 0.002 0.000 1.038 51 K CA 1.694 57.989 56.287 0.013 0.000 0.986 51 K CB -0.101 32.409 32.500 0.017 0.000 0.782 51 K HN -0.448 7.829 8.250 0.045 0.000 0.485 52 G N -1.083 107.725 108.800 0.013 0.000 2.651 52 G HA2 0.091 4.067 3.960 0.027 0.000 0.207 52 G HA3 0.091 4.110 3.960 0.098 0.000 0.207 52 G C -0.415 174.534 174.900 0.080 0.000 1.131 52 G CA 0.301 45.432 45.100 0.052 0.000 0.816 52 G HN -0.069 8.117 8.290 0.006 0.108 0.534 53 T N -0.979 113.604 114.554 0.048 0.000 2.633 53 T HA 0.326 4.716 4.350 0.068 0.000 0.262 53 T C -1.715 172.996 174.700 0.018 0.000 0.920 53 T CA -2.136 59.996 62.100 0.054 0.000 1.062 53 T CB 1.182 70.103 68.868 0.088 0.000 1.390 53 T HN -0.187 7.943 8.240 0.001 0.111 0.549 54 K N -3.769 116.638 120.400 0.013 0.000 2.608 54 K HA 0.242 4.561 4.320 -0.002 0.000 0.209 54 K C -0.633 175.953 176.600 -0.023 0.000 1.369 54 K CA 0.038 56.323 56.287 -0.003 0.000 1.029 54 K CB 1.362 33.861 32.500 -0.001 0.000 1.139 54 K HN 0.065 8.327 8.250 0.019 0.000 0.623 55 N N 0.288 118.961 118.700 -0.045 0.000 2.401 55 N HA 0.269 4.950 4.740 -0.098 0.000 0.264 55 N C 0.980 176.400 175.510 -0.151 0.000 1.238 55 N CA -0.441 52.539 53.050 -0.117 0.000 0.889 55 N CB 0.457 38.843 38.487 -0.169 0.000 1.196 55 N HN -0.653 7.712 8.380 -0.026 0.000 0.511 56 S N 2.149 117.843 115.700 -0.009 0.000 2.409 56 S HA -0.367 4.331 4.470 0.379 0.000 0.237 56 S C 1.283 175.935 174.600 0.086 0.000 1.060 56 S CA 3.469 61.740 58.200 0.118 0.000 1.052 56 S CB -0.348 62.885 63.200 0.055 0.000 0.871 56 S HN 0.405 8.662 8.310 0.000 0.053 0.465 57 A N -2.742 120.069 122.820 -0.014 0.000 2.209 57 A HA -0.120 4.222 4.320 0.036 0.000 0.212 57 A C 0.377 177.918 177.584 -0.071 0.000 1.158 57 A CA 1.161 53.190 52.037 -0.014 0.000 0.742 57 A CB -0.658 18.332 19.000 -0.018 0.000 0.790 57 A HN 0.237 8.346 8.150 -0.034 0.021 0.472 58 Q N -2.575 117.086 119.800 -0.230 0.000 2.331 58 Q HA -0.071 4.158 4.340 -0.184 0.000 0.203 58 Q C -0.374 175.432 176.000 -0.324 0.000 0.944 58 Q CA 0.460 56.060 55.803 -0.339 0.000 0.892 58 Q CB 0.849 29.268 28.738 -0.531 0.000 0.983 58 Q HN -0.495 7.410 8.270 -0.304 0.183 0.482 59 F N -2.427 117.535 119.950 0.021 0.000 2.420 59 F HA 0.070 4.769 4.527 0.111 -0.106 0.352 59 F C 0.120 175.997 175.800 0.128 0.000 1.108 59 F CA 0.129 58.179 58.000 0.083 0.000 1.162 59 F CB 0.345 39.383 39.000 0.064 0.000 1.118 59 F HN -0.749 7.441 8.300 -0.133 0.030 0.510 60 E N 3.857 124.271 120.200 0.357 0.000 2.166 60 E HA -0.080 4.440 4.350 0.283 0.000 0.192 60 E C -0.982 175.822 176.600 0.340 0.000 0.967 60 E CA 1.339 57.932 56.400 0.322 0.000 0.840 60 E CB 1.919 31.795 29.700 0.294 0.000 0.795 60 E HN 0.591 9.177 8.360 0.378 0.000 0.470 61 K N -5.401 115.165 120.400 0.278 0.000 2.533 61 K HA 0.714 5.161 4.320 -0.038 -0.150 0.272 61 K C -2.155 174.558 176.600 0.189 0.000 0.985 61 K CA -1.436 54.874 56.287 0.038 0.000 0.876 61 K CB 4.363 36.661 32.500 -0.335 0.000 1.452 61 K HN -0.506 7.971 8.250 0.378 0.000 0.439 62 M N -2.872 116.722 119.600 -0.010 0.000 2.378 62 M HA 0.894 5.548 4.480 -0.006 -0.178 0.289 62 M C -2.485 173.729 176.300 -0.144 0.000 1.136 62 M CA -0.663 54.556 55.300 -0.134 0.000 0.917 62 M CB 4.841 37.118 32.600 -0.540 0.000 1.669 62 M HN 1.001 9.202 8.290 -0.148 0.000 0.461 63 V N 2.629 122.503 119.914 -0.067 0.000 2.378 63 V HA 0.733 4.919 4.120 -0.236 -0.207 0.288 63 V C -1.000 174.995 176.094 -0.166 0.000 1.016 63 V CA -1.576 60.659 62.300 -0.109 0.000 0.840 63 V CB 1.883 33.729 31.823 0.038 0.000 0.994 63 V HN 1.095 9.154 8.190 -0.022 0.118 0.431 64 I N 8.450 128.923 120.570 -0.161 0.000 2.321 64 I HA 0.190 4.351 4.170 -0.187 -0.104 0.291 64 I C -1.392 174.766 176.117 0.069 0.000 0.998 64 I CA -0.617 60.645 61.300 -0.063 0.000 1.227 64 I CB 1.099 39.106 38.000 0.011 0.000 1.368 64 I HN 1.161 9.163 8.210 -0.154 0.116 0.466 65 L N 8.044 129.291 121.223 0.041 0.000 2.322 65 L HA 1.004 5.673 4.340 0.141 -0.245 0.281 65 L C -0.129 176.884 176.870 0.238 0.000 1.014 65 L CA -1.540 53.400 54.840 0.167 0.000 0.815 65 L CB 1.762 43.984 42.059 0.273 0.000 1.247 65 L HN 0.816 8.885 8.230 -0.089 0.107 0.421 66 T N -0.843 113.857 114.554 0.243 0.000 2.773 66 T HA 0.601 5.274 4.350 0.216 -0.192 0.278 66 T C 0.178 174.923 174.700 0.076 0.000 1.011 66 T CA -2.830 59.393 62.100 0.205 0.000 1.014 66 T CB 2.914 71.938 68.868 0.260 0.000 1.293 66 T HN 0.741 8.982 8.240 0.194 0.116 0.554 67 E N 0.126 120.344 120.200 0.031 0.000 2.438 67 E HA -0.381 4.043 4.350 -0.119 -0.145 0.261 67 E C 0.483 177.026 176.600 -0.094 0.000 1.103 67 E CA 2.209 58.576 56.400 -0.054 0.000 0.959 67 E CB 0.487 30.177 29.700 -0.016 0.000 0.958 67 E HN -0.216 8.181 8.360 0.063 0.000 0.447 68 N N 0.806 119.383 118.700 -0.205 0.000 3.677 68 N HA -0.392 4.023 4.740 -0.541 0.000 0.233 68 N C -0.389 174.823 175.510 -0.495 0.000 0.197 68 N CA 3.033 55.859 53.050 -0.372 0.000 3.540 68 N CB -0.541 37.845 38.487 -0.168 0.000 1.234 68 N HN 0.800 8.958 8.380 -0.217 0.092 0.250 69 K N -0.242 119.999 120.400 -0.265 0.000 3.253 69 K HA 0.241 4.446 4.320 -0.192 0.000 0.171 69 K C -1.368 175.145 176.600 -0.145 0.000 1.035 69 K CA -0.818 55.350 56.287 -0.199 0.000 1.013 69 K CB 0.855 33.243 32.500 -0.187 0.000 0.674 69 K HN -0.266 7.861 8.250 -0.168 0.021 0.407 70 G N 0.528 109.254 108.800 -0.122 0.000 2.365 70 G HA2 0.020 3.683 3.960 -0.495 0.000 0.293 70 G HA3 0.020 3.968 3.960 -0.021 0.000 0.293 70 G C -2.178 172.509 174.900 -0.356 0.000 1.128 70 G CA -0.066 44.863 45.100 -0.285 0.000 0.971 70 G HN -0.295 7.949 8.290 -0.076 0.000 0.422 71 Y N 9.192 129.016 120.300 -0.793 0.000 2.426 71 Y HA 0.495 5.018 4.550 -0.257 -0.127 0.325 71 Y C -2.006 173.539 175.900 -0.592 0.000 0.989 71 Y CA -1.271 56.541 58.100 -0.481 0.000 1.284 71 Y CB 1.799 40.117 38.460 -0.238 0.000 1.104 71 Y HN -0.287 7.549 8.280 -0.739 0.000 0.481 72 Y N 7.005 127.137 120.300 -0.279 0.000 2.331 72 Y HA 0.309 4.808 4.550 -0.084 0.000 0.334 72 Y C -1.053 174.655 175.900 -0.319 0.000 0.960 72 Y CA -1.980 56.001 58.100 -0.199 0.000 1.130 72 Y CB 2.364 40.747 38.460 -0.128 0.000 1.164 72 Y HN 0.836 8.796 8.280 -0.355 0.107 0.458 73 T N 7.203 121.692 114.554 -0.110 0.000 2.758 73 T HA 0.357 4.692 4.350 -0.255 -0.137 0.285 73 T C -1.808 172.827 174.700 -0.107 0.000 0.981 73 T CA -0.046 61.949 62.100 -0.175 0.000 0.965 73 T CB 0.560 69.339 68.868 -0.147 0.000 0.927 73 T HN 0.578 8.810 8.240 -0.014 0.000 0.448 74 V N 6.651 126.471 119.914 -0.157 0.000 2.577 74 V HA 0.271 4.394 4.120 0.004 0.000 0.303 74 V C -2.021 174.008 176.094 -0.107 0.000 1.042 74 V CA -0.987 61.269 62.300 -0.073 0.000 0.872 74 V CB 3.739 35.534 31.823 -0.047 0.000 0.998 74 V HN 0.866 8.932 8.190 -0.207 0.000 0.423 75 Y N 7.005 127.323 120.300 0.029 0.000 2.404 75 Y HA 0.185 4.906 4.550 0.075 -0.126 0.344 75 Y C 0.819 176.752 175.900 0.055 0.000 0.970 75 Y CA -0.656 57.475 58.100 0.052 0.000 1.180 75 Y CB -0.449 38.035 38.460 0.041 0.000 1.138 75 Y HN 0.387 8.834 8.280 0.278 0.000 0.510 76 L N 4.060 125.416 121.223 0.222 0.000 2.369 76 L HA -0.506 3.918 4.340 0.140 0.000 0.220 76 L C 1.514 178.485 176.870 0.168 0.000 1.119 76 L CA 2.508 57.460 54.840 0.187 0.000 0.780 76 L CB -0.823 41.372 42.059 0.227 0.000 0.906 76 L HN 0.538 8.880 8.230 0.188 0.000 0.442 77 N N -3.540 115.279 118.700 0.198 0.000 2.354 77 N HA -0.163 4.638 4.740 0.102 0.000 0.179 77 N C -0.273 175.277 175.510 0.067 0.000 1.021 77 N CA 1.240 54.361 53.050 0.117 0.000 0.887 77 N CB 0.861 39.402 38.487 0.089 0.000 0.974 77 N HN -0.478 8.018 8.380 0.297 0.062 0.437 78 T N -3.218 111.385 114.554 0.082 0.000 2.900 78 T HA 0.461 4.826 4.350 0.025 0.000 0.295 78 T C -2.548 172.188 174.700 0.060 0.000 1.044 78 T CA -3.423 58.704 62.100 0.046 0.000 0.995 78 T CB 1.691 70.568 68.868 0.015 0.000 1.072 78 T HN -0.815 7.357 8.240 0.139 0.151 0.473 79 P HA 0.021 4.459 4.420 0.031 0.000 0.272 79 P C -0.875 176.447 177.300 0.036 0.000 1.223 79 P CA -0.289 62.830 63.100 0.031 0.000 0.784 79 P CB 0.550 32.260 31.700 0.018 0.000 0.923 80 L N 2.107 123.347 121.223 0.028 0.000 2.455 80 L HA -0.046 4.320 4.340 0.044 0.000 0.272 80 L C 0.321 177.203 176.870 0.021 0.000 1.174 80 L CA -0.120 54.736 54.840 0.026 0.000 0.869 80 L CB 0.928 42.990 42.059 0.005 0.000 1.130 80 L HN 0.232 8.474 8.230 0.019 0.000 0.474 81 A N 6.076 128.913 122.820 0.029 0.000 2.547 81 A HA -0.108 4.225 4.320 0.021 0.000 0.233 81 A C 0.665 178.258 177.584 0.015 0.000 1.067 81 A CA 0.505 52.556 52.037 0.024 0.000 0.763 81 A CB 0.716 19.735 19.000 0.032 0.000 1.007 81 A HN 0.017 8.191 8.150 0.041 0.000 0.506 82 E N 1.291 121.497 120.200 0.011 0.000 2.158 82 E HA -0.328 4.024 4.350 0.003 0.000 0.191 82 E C 1.586 178.191 176.600 0.007 0.000 0.982 82 E CA 3.047 59.450 56.400 0.006 0.000 0.823 82 E CB -0.323 29.380 29.700 0.005 0.000 0.766 82 E HN 0.545 8.912 8.360 0.012 0.000 0.468 83 D N -1.430 118.977 120.400 0.012 0.000 2.123 83 D HA -0.217 4.430 4.640 0.012 0.000 0.196 83 D C 2.462 178.772 176.300 0.017 0.000 0.992 83 D CA 3.079 57.088 54.000 0.015 0.000 0.833 83 D CB -0.652 40.160 40.800 0.020 0.000 0.954 83 D HN 0.395 8.764 8.370 0.014 0.010 0.455 84 R N -1.648 118.864 120.500 0.019 0.000 2.210 84 R HA -0.011 4.347 4.340 0.030 0.000 0.203 84 R C 2.216 178.515 176.300 -0.002 0.000 1.010 84 R CA 1.772 57.885 56.100 0.021 0.000 1.008 84 R CB 0.443 30.762 30.300 0.033 0.000 0.923 84 R HN -0.464 7.819 8.270 0.021 0.000 0.469 85 K N -1.002 119.395 120.400 -0.006 0.000 2.296 85 K HA -0.180 4.193 4.320 -0.036 -0.075 0.200 85 K C 0.829 177.414 176.600 -0.024 0.000 1.048 85 K CA 2.775 59.050 56.287 -0.022 0.000 0.966 85 K CB -0.615 31.875 32.500 -0.018 0.000 0.754 85 K HN 0.039 8.149 8.250 0.001 0.141 0.466 86 N N -1.130 117.562 118.700 -0.013 0.000 2.313 86 N HA -0.009 4.722 4.740 -0.016 0.000 0.207 86 N C -0.723 174.782 175.510 -0.008 0.000 1.141 86 N CA -0.017 53.027 53.050 -0.011 0.000 0.830 86 N CB 0.344 38.828 38.487 -0.004 0.000 1.008 86 N HN -0.668 7.690 8.380 -0.005 0.019 0.481 87 V N 0.673 120.581 119.914 -0.011 0.000 2.427 87 V HA 0.121 4.246 4.120 0.009 0.000 0.286 87 V C -1.601 174.481 176.094 -0.019 0.000 1.034 87 V CA -1.377 60.923 62.300 0.001 0.000 0.893 87 V CB 2.425 34.262 31.823 0.023 0.000 0.982 87 V HN -0.446 7.551 8.190 -0.019 0.182 0.452 88 E N 6.464 126.660 120.200 -0.007 0.000 2.266 88 E HA 0.125 4.557 4.350 -0.044 -0.108 0.277 88 E C -0.810 175.784 176.600 -0.009 0.000 1.018 88 E CA -1.602 54.786 56.400 -0.020 0.000 0.840 88 E CB 1.204 30.899 29.700 -0.008 0.000 1.082 88 E HN 0.025 8.390 8.360 0.008 0.000 0.395 89 L N 1.153 122.344 121.223 -0.053 0.000 2.319 89 L HA 0.095 4.436 4.340 0.000 0.000 0.280 89 L C 1.373 178.282 176.870 0.065 0.000 1.099 89 L CA -0.902 53.911 54.840 -0.044 0.000 0.828 89 L CB 0.297 42.239 42.059 -0.195 0.000 1.150 89 L HN 0.507 8.692 8.230 -0.075 0.000 0.442 90 L N 2.518 123.839 121.223 0.165 0.000 4.139 90 L HA -0.214 4.171 4.340 0.075 0.000 0.275 90 L C 0.037 176.963 176.870 0.093 0.000 1.255 90 L CA 0.371 55.285 54.840 0.123 0.000 0.877 90 L CB -2.465 39.665 42.059 0.118 0.000 1.297 90 L HN 0.732 9.115 8.230 0.254 0.000 0.416 91 G N -3.078 105.766 108.800 0.073 0.000 2.368 91 G HA2 -0.052 3.932 3.960 0.039 0.000 0.302 91 G HA3 -0.052 3.948 3.960 0.065 0.000 0.302 91 G C -2.005 172.921 174.900 0.043 0.000 1.329 91 G CA -0.896 44.238 45.100 0.056 0.000 0.935 91 G HN -0.632 7.584 8.290 0.055 0.108 0.590 92 K N 0.012 120.439 120.400 0.045 0.000 2.154 92 K HA 0.200 4.533 4.320 0.021 0.000 0.264 92 K C -0.203 176.437 176.600 0.067 0.000 1.008 92 K CA -0.779 55.534 56.287 0.043 0.000 0.937 92 K CB 1.543 34.072 32.500 0.048 0.000 1.002 92 K HN 0.437 9.174 8.250 0.045 -0.460 0.469 93 M N 3.087 122.713 119.600 0.044 0.000 2.427 93 M HA -0.195 4.310 4.480 0.041 0.000 0.345 93 M C 0.189 176.543 176.300 0.090 0.000 1.653 93 M CA 1.632 56.957 55.300 0.041 0.000 1.138 93 M CB -0.176 32.426 32.600 0.004 0.000 1.995 93 M HN 0.298 8.601 8.290 0.023 0.000 0.459 94 Y N 9.507 129.789 120.300 -0.029 0.000 2.190 94 Y HA -0.025 4.511 4.550 -0.024 0.000 0.290 94 Y C -1.352 174.491 175.900 -0.094 0.000 1.115 94 Y CA 0.879 58.956 58.100 -0.039 0.000 1.107 94 Y CB 2.455 40.906 38.460 -0.015 0.000 1.033 94 Y HN 0.768 9.171 8.280 0.204 0.000 0.502 95 K N -2.258 117.873 120.400 -0.448 0.000 2.656 95 K HA 0.380 4.451 4.320 -0.607 -0.115 0.253 95 K C -1.867 174.293 176.600 -0.734 0.000 1.002 95 K CA -0.537 55.305 56.287 -0.741 0.000 0.880 95 K CB 2.836 34.687 32.500 -1.081 0.000 1.232 95 K HN -0.385 7.777 8.250 -0.147 0.000 0.456 96 T N 7.989 122.199 114.554 -0.573 0.000 2.743 96 T HA 0.394 4.604 4.350 -0.532 -0.179 0.293 96 T C -0.980 173.312 174.700 -0.681 0.000 0.945 96 T CA 0.006 61.761 62.100 -0.575 0.000 1.030 96 T CB 0.756 69.374 68.868 -0.418 0.000 0.912 96 T HN 1.043 8.923 8.240 -0.409 0.114 0.483 97 Y N 6.227 126.276 120.300 -0.417 0.000 2.334 97 Y HA 0.327 4.857 4.550 -0.228 -0.116 0.336 97 Y C -0.783 174.778 175.900 -0.566 0.000 0.960 97 Y CA -1.869 56.006 58.100 -0.375 0.000 1.164 97 Y CB 1.013 39.308 38.460 -0.275 0.000 1.155 97 Y HN 0.988 8.878 8.280 -0.439 0.126 0.478 98 F N 2.174 122.009 119.950 -0.192 0.000 2.415 98 F HA 0.384 5.019 4.527 -0.057 -0.143 0.348 98 F C -0.810 174.852 175.800 -0.230 0.000 1.119 98 F CA -0.928 56.949 58.000 -0.206 0.000 1.069 98 F CB 1.574 40.256 39.000 -0.530 0.000 1.124 98 F HN 0.904 9.241 8.300 0.239 0.105 0.472 99 F N 2.157 122.314 119.950 0.345 0.000 2.444 99 F HA 0.420 5.128 4.527 0.302 0.000 0.342 99 F C -0.279 175.745 175.800 0.373 0.000 1.121 99 F CA -1.494 56.687 58.000 0.300 0.000 0.997 99 F CB 2.157 41.244 39.000 0.146 0.000 1.130 99 F HN 1.097 9.586 8.300 0.499 0.111 0.454 100 K N 2.385 123.046 120.400 0.435 0.000 2.180 100 K HA 0.084 4.645 4.320 0.198 -0.122 0.251 100 K C 0.450 177.165 176.600 0.191 0.000 1.014 100 K CA 0.054 56.472 56.287 0.217 0.000 0.913 100 K CB 0.888 33.408 32.500 0.035 0.000 1.008 100 K HN 0.678 9.150 8.250 0.369 0.000 0.490 101 K N 2.047 122.510 120.400 0.104 0.000 2.095 101 K HA -0.242 4.164 4.320 0.143 0.000 0.258 101 K C 0.197 176.841 176.600 0.072 0.000 1.120 101 K CA 0.584 56.931 56.287 0.099 0.000 1.026 101 K CB -1.561 30.979 32.500 0.067 0.000 1.256 101 K HN 0.371 8.639 8.250 0.031 0.000 0.360 102 G N 5.277 114.136 108.800 0.099 0.000 2.198 102 G HA2 -0.242 3.765 3.960 0.078 0.000 0.156 102 G HA3 -0.242 3.754 3.960 0.060 0.000 0.156 102 G C -1.613 173.340 174.900 0.089 0.000 1.012 102 G CA -0.373 44.775 45.100 0.080 0.000 0.692 102 G HN 0.140 8.473 8.290 0.135 0.038 0.492 103 E N -0.318 119.959 120.200 0.127 0.000 2.277 103 E HA 0.324 4.742 4.350 0.112 0.000 0.266 103 E C -1.041 175.695 176.600 0.228 0.000 0.901 103 E CA -1.599 54.889 56.400 0.148 0.000 0.782 103 E CB 2.067 31.850 29.700 0.139 0.000 1.228 103 E HN -0.499 7.952 8.360 0.152 0.000 0.424 104 S N 1.201 117.027 115.700 0.210 0.000 2.150 104 S HA 0.122 4.824 4.470 0.386 0.000 0.171 104 S C -1.130 173.671 174.600 0.335 0.000 1.620 104 S CA -0.561 57.798 58.200 0.265 0.000 1.190 104 S CB -0.925 62.325 63.200 0.082 0.000 1.102 104 S HN 0.167 8.569 8.310 0.153 0.000 0.464 105 K N 2.981 123.666 120.400 0.474 0.000 2.606 105 K HA 0.089 4.529 4.320 0.200 0.000 0.259 105 K C -0.677 175.881 176.600 -0.070 0.000 1.001 105 K CA -0.029 56.380 56.287 0.203 0.000 0.881 105 K CB 2.052 34.622 32.500 0.116 0.000 1.288 105 K HN -0.341 8.349 8.250 0.733 0.000 0.452 106 S N 8.786 124.313 115.700 -0.289 0.000 3.988 106 S HA 0.057 4.133 4.470 -0.911 -0.152 0.180 106 S C 0.245 174.774 174.600 -0.119 0.000 1.242 106 S CA 0.778 58.683 58.200 -0.491 0.000 0.947 106 S CB -1.511 61.403 63.200 -0.477 0.000 1.519 106 S HN 0.549 8.784 8.310 -0.126 0.000 0.439 107 S N 1.311 117.000 115.700 -0.018 0.000 2.603 107 S HA -0.223 4.277 4.470 0.051 0.000 0.229 107 S C -0.467 174.248 174.600 0.191 0.000 0.972 107 S CA 1.825 60.082 58.200 0.094 0.000 0.935 107 S CB 0.574 63.852 63.200 0.130 0.000 0.769 107 S HN 0.048 8.267 8.310 -0.034 0.070 0.536 108 Y N 1.825 122.179 120.300 0.090 0.000 2.331 108 Y HA 0.100 4.689 4.550 0.065 0.000 0.326 108 Y C -2.881 173.105 175.900 0.144 0.000 1.020 108 Y CA -0.333 57.817 58.100 0.083 0.000 1.136 108 Y CB 2.809 41.243 38.460 -0.044 0.000 1.157 108 Y HN -0.864 7.473 8.280 0.203 0.064 0.444 109 V N 2.553 122.429 119.914 -0.063 0.000 2.604 109 V HA 0.877 5.295 4.120 0.187 -0.186 0.305 109 V C -1.435 174.643 176.094 -0.027 0.000 1.043 109 V CA -3.616 58.705 62.300 0.035 0.000 0.888 109 V CB 2.787 34.586 31.823 -0.040 0.000 0.995 109 V HN 0.045 7.984 8.190 -0.418 0.000 0.429 110 I N 5.104 125.764 120.570 0.151 0.000 2.436 110 I HA 0.374 4.555 4.170 0.018 0.000 0.289 110 I C -1.279 174.803 176.117 -0.059 0.000 1.010 110 I CA -0.983 60.389 61.300 0.119 0.000 1.098 110 I CB 3.286 41.526 38.000 0.400 0.000 1.266 110 I HN 0.897 9.211 8.210 0.175 0.000 0.434 111 N N 5.302 123.944 118.700 -0.096 0.000 2.432 111 N HA 0.718 5.442 4.740 -0.239 -0.128 0.292 111 N C -1.526 173.939 175.510 -0.075 0.000 1.193 111 N CA -1.325 51.629 53.050 -0.160 0.000 0.878 111 N CB 3.412 41.778 38.487 -0.203 0.000 1.252 111 N HN 0.024 8.357 8.380 -0.078 0.000 0.520 112 G N -2.005 106.753 108.800 -0.070 0.000 2.766 112 G HA2 0.436 4.399 3.960 0.005 0.000 0.288 112 G HA3 0.436 4.567 3.960 0.018 -0.160 0.288 112 G C -2.333 172.587 174.900 0.035 0.000 1.408 112 G CA -1.035 44.066 45.100 0.000 0.000 0.852 112 G HN 0.018 8.233 8.290 -0.124 0.000 0.487 113 P HA 0.152 4.611 4.420 0.066 0.000 0.258 113 P C -0.361 176.997 177.300 0.096 0.000 1.403 113 P CA -0.543 62.596 63.100 0.064 0.000 0.826 113 P CB -0.399 31.328 31.700 0.044 0.000 1.414 114 G N -0.162 108.726 108.800 0.147 0.000 2.628 114 G HA2 -0.321 3.711 3.960 0.121 0.000 0.217 114 G HA3 -0.321 3.897 3.960 0.323 -0.065 0.217 114 G C 0.192 175.177 174.900 0.140 0.000 1.240 114 G CA 1.268 46.483 45.100 0.190 0.000 0.792 114 G HN -0.007 8.259 8.290 0.139 0.108 0.593 115 K N -3.566 116.994 120.400 0.266 0.000 2.945 115 K HA -0.331 4.128 4.320 0.232 0.000 0.418 115 K C -2.030 174.483 176.600 -0.145 0.000 0.442 115 K CA 1.394 57.763 56.287 0.136 0.000 1.845 115 K CB -0.968 31.567 32.500 0.057 0.000 0.790 115 K HN 0.254 8.883 8.250 0.631 0.000 0.413 116 T N -2.409 111.916 114.554 -0.382 0.000 2.907 116 T HA 0.183 4.129 4.350 -0.673 0.000 0.292 116 T C -1.300 172.939 174.700 -0.767 0.000 1.043 116 T CA -1.995 59.763 62.100 -0.570 0.000 1.003 116 T CB 1.213 69.943 68.868 -0.230 0.000 1.084 116 T HN -0.289 7.720 8.240 -0.213 0.103 0.483 117 N N 4.600 122.907 118.700 -0.656 0.000 2.187 117 N HA 0.352 5.195 4.740 -0.244 -0.250 0.212 117 N C -0.721 174.661 175.510 -0.213 0.000 1.152 117 N CA -0.794 52.060 53.050 -0.327 0.000 0.872 117 N CB 1.244 39.637 38.487 -0.157 0.000 1.025 117 N HN 0.470 8.508 8.380 -0.570 0.000 0.514 118 E N -1.548 118.521 120.200 -0.218 0.000 2.518 118 E HA 0.531 4.813 4.350 -0.320 -0.123 0.241 118 E C -1.050 175.417 176.600 -0.221 0.000 0.899 118 E CA -2.346 53.930 56.400 -0.206 0.000 0.888 118 E CB 1.848 31.525 29.700 -0.038 0.000 1.426 118 E HN -0.219 7.945 8.360 -0.230 0.057 0.401 119 Y N -2.022 118.272 120.300 -0.010 0.000 2.402 119 Y HA 0.125 4.691 4.550 0.028 0.000 0.333 119 Y C 0.621 176.533 175.900 0.020 0.000 1.076 119 Y CA 0.781 58.892 58.100 0.019 0.000 1.299 119 Y CB 0.229 38.708 38.460 0.032 0.000 1.197 119 Y HN 0.245 8.670 8.280 0.241 0.000 0.517 120 A N 4.867 127.786 122.820 0.165 0.000 2.503 120 A HA 0.128 4.491 4.320 0.072 0.000 0.263 120 A C -1.930 175.746 177.584 0.154 0.000 1.258 120 A CA 0.055 52.158 52.037 0.110 0.000 0.936 120 A CB 0.477 19.514 19.000 0.062 0.000 1.070 120 A HN 0.431 8.683 8.150 0.169 0.000 0.522 121 Y N 0.000 120.346 120.300 0.076 0.000 2.660 121 Y HA 0.000 4.572 4.550 0.036 0.000 0.201 121 Y CA 0.000 58.132 58.100 0.054 0.000 1.940 121 Y CB 0.000 38.493 38.460 0.054 0.000 1.050 121 Y HN 0.000 8.377 8.280 0.297 0.081 0.758