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 1m9g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGEWEIIDIG PFTQNLAKFA VDEENKIGQY GRLTFNKVIR PCMKKTIYEN DATA SEQUENCE EGFREIKGYE YQLYVYASDK LFRADISEDY KTRGRKLLRF NGPVPPP 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 M HA 0.000 4.545 4.480 0.108 0.000 0.227 1 M C 0.000 176.351 176.300 0.084 0.000 1.140 1 M CA 0.000 55.374 55.300 0.124 0.000 0.988 1 M CB 0.000 32.703 32.600 0.172 0.000 1.302 2 G N -0.538 108.327 108.800 0.107 0.000 4.308 2 G HA2 -0.048 3.958 3.960 0.077 0.000 0.198 2 G HA3 -0.048 3.960 3.960 0.080 0.000 0.198 2 G C -1.442 173.577 174.900 0.199 0.000 0.980 2 G CA 0.221 45.387 45.100 0.110 0.000 0.961 2 G HN -0.128 8.235 8.290 0.122 0.000 0.318 3 E N -1.301 119.007 120.200 0.179 0.000 2.504 3 E HA 0.445 4.990 4.350 0.324 0.000 0.235 3 E C -0.649 176.061 176.600 0.183 0.000 0.827 3 E CA -2.026 54.522 56.400 0.246 0.000 0.903 3 E CB 2.116 31.959 29.700 0.240 0.000 1.622 3 E HN -0.285 8.160 8.360 0.142 0.000 0.392 4 W N -1.710 119.613 121.300 0.037 0.000 2.129 4 W HA 0.088 4.844 4.660 -0.014 -0.104 0.349 4 W C 0.158 176.682 176.519 0.007 0.000 1.279 4 W CA 0.476 57.824 57.345 0.004 0.000 1.306 4 W CB 0.948 30.404 29.460 -0.007 0.000 1.140 4 W HN 0.049 8.600 8.180 0.618 0.000 0.613 5 E N -1.899 118.430 120.200 0.214 0.000 2.447 5 E HA 0.290 4.717 4.350 0.129 0.000 0.279 5 E C -1.670 174.988 176.600 0.098 0.000 1.053 5 E CA -1.238 55.233 56.400 0.119 0.000 0.840 5 E CB 3.775 33.506 29.700 0.053 0.000 1.409 5 E HN 0.417 8.811 8.360 0.225 0.102 0.461 6 I N -1.949 118.655 120.570 0.056 0.000 2.754 6 I HA 0.007 4.221 4.170 0.073 0.000 0.285 6 I C -0.943 175.188 176.117 0.023 0.000 1.166 6 I CA 0.675 62.002 61.300 0.044 0.000 1.417 6 I CB 0.634 38.646 38.000 0.020 0.000 1.382 6 I HN 0.206 8.440 8.210 0.041 0.000 0.588 7 I N 3.970 124.570 120.570 0.050 0.000 2.472 7 I HA -0.024 4.193 4.170 0.078 0.000 0.290 7 I C -0.803 175.273 176.117 -0.067 0.000 1.016 7 I CA -0.395 60.936 61.300 0.051 0.000 1.348 7 I CB 1.852 39.940 38.000 0.147 0.000 1.417 7 I HN -0.187 8.062 8.210 0.066 0.000 0.521 8 D N 8.432 128.670 120.400 -0.269 0.000 2.390 8 D HA 0.041 4.552 4.640 -0.215 0.000 0.249 8 D C -0.731 175.524 176.300 -0.075 0.000 1.144 8 D CA 0.600 54.407 54.000 -0.322 0.000 0.880 8 D CB 0.676 40.985 40.800 -0.819 0.000 1.182 8 D HN 0.157 8.267 8.370 -0.434 0.000 0.451 9 I N 0.924 121.482 120.570 -0.020 0.000 3.244 9 I HA -0.051 4.159 4.170 0.068 0.000 0.314 9 I C 1.619 177.775 176.117 0.065 0.000 1.043 9 I CA -0.251 61.073 61.300 0.040 0.000 1.099 9 I CB 0.256 38.272 38.000 0.025 0.000 1.449 9 I HN -0.029 8.151 8.210 -0.050 0.000 0.625 10 G N 1.306 110.147 108.800 0.068 0.000 2.531 10 G HA2 -0.219 3.774 3.960 0.054 0.000 0.274 10 G HA3 -0.219 3.775 3.960 0.056 0.000 0.274 10 G C -1.489 173.465 174.900 0.090 0.000 1.159 10 G CA -0.198 44.942 45.100 0.066 0.000 0.969 10 G HN 0.339 8.666 8.290 0.062 0.000 0.554 11 P HA 0.105 4.555 4.420 0.049 0.000 0.225 11 P C -1.827 175.538 177.300 0.108 0.000 1.768 11 P CA 0.342 63.486 63.100 0.074 0.000 0.943 11 P CB -1.657 30.076 31.700 0.054 0.000 1.936 12 F N 0.750 120.669 119.950 -0.052 0.000 1.759 12 F HA 0.088 4.539 4.527 -0.128 0.000 0.239 12 F C 0.446 176.175 175.800 -0.119 0.000 1.234 12 F CA 1.563 59.496 58.000 -0.112 0.000 1.313 12 F CB 1.693 40.615 39.000 -0.130 0.000 1.912 12 F HN 0.329 8.635 8.300 0.141 0.079 0.254 13 T N 2.808 117.505 114.554 0.237 0.000 2.684 13 T HA -0.412 4.017 4.350 0.133 0.000 0.267 13 T C 1.917 176.660 174.700 0.071 0.000 1.036 13 T CA 4.904 67.086 62.100 0.135 0.000 1.148 13 T CB -0.208 68.737 68.868 0.128 0.000 0.863 13 T HN -0.356 8.051 8.240 0.279 0.000 0.436 14 Q N 0.282 120.127 119.800 0.075 0.000 2.084 14 Q HA -0.358 4.041 4.340 0.099 0.000 0.202 14 Q C 2.215 178.246 176.000 0.053 0.000 0.978 14 Q CA 3.638 59.487 55.803 0.077 0.000 0.844 14 Q CB -0.282 28.503 28.738 0.078 0.000 0.898 14 Q HN -0.535 7.789 8.270 0.089 0.000 0.426 15 N N 0.621 119.317 118.700 -0.007 0.000 2.069 15 N HA -0.301 4.444 4.740 0.008 0.000 0.191 15 N C 2.238 177.729 175.510 -0.032 0.000 1.031 15 N CA 3.344 56.365 53.050 -0.048 0.000 0.852 15 N CB -0.176 38.209 38.487 -0.171 0.000 1.018 15 N HN -0.232 8.143 8.380 -0.012 -0.002 0.423 16 L N -0.861 120.294 121.223 -0.113 0.000 2.017 16 L HA -0.376 3.920 4.340 -0.074 0.000 0.208 16 L C 2.160 179.076 176.870 0.078 0.000 1.073 16 L CA 3.196 57.995 54.840 -0.068 0.000 0.745 16 L CB -0.244 41.728 42.059 -0.145 0.000 0.894 16 L HN 0.331 8.352 8.230 -0.170 0.106 0.432 17 A N -0.242 122.620 122.820 0.070 0.000 1.892 17 A HA -0.418 3.948 4.320 0.076 0.000 0.218 17 A C 1.846 179.492 177.584 0.102 0.000 1.188 17 A CA 3.461 55.550 52.037 0.088 0.000 0.631 17 A CB -0.980 18.079 19.000 0.100 0.000 0.822 17 A HN 0.383 8.562 8.150 0.048 0.000 0.447 18 K N -1.481 118.997 120.400 0.129 0.000 2.026 18 K HA -0.253 4.153 4.320 0.144 0.000 0.208 18 K C 1.923 178.590 176.600 0.112 0.000 1.048 18 K CA 2.169 58.538 56.287 0.137 0.000 0.929 18 K CB -0.292 32.292 32.500 0.141 0.000 0.713 18 K HN -0.067 8.145 8.250 0.120 0.109 0.439 19 F N -0.045 119.904 119.950 -0.002 0.000 2.063 19 F HA -0.475 4.047 4.527 -0.008 0.000 0.298 19 F C 1.055 176.865 175.800 0.017 0.000 1.109 19 F CA 3.697 61.692 58.000 -0.008 0.000 1.212 19 F CB -0.179 38.798 39.000 -0.038 0.000 0.973 19 F HN 0.292 8.624 8.300 0.240 0.112 0.480 20 A N -0.860 122.121 122.820 0.269 0.000 1.859 20 A HA -0.509 3.984 4.320 0.288 0.000 0.218 20 A C 1.743 179.368 177.584 0.068 0.000 1.209 20 A CA 3.444 55.604 52.037 0.205 0.000 0.639 20 A CB -0.824 18.292 19.000 0.194 0.000 0.835 20 A HN 0.262 8.598 8.150 0.310 0.000 0.450 21 V N -1.443 118.481 119.914 0.016 0.000 2.233 21 V HA -0.530 3.575 4.120 -0.024 0.000 0.247 21 V C 2.059 178.105 176.094 -0.081 0.000 1.050 21 V CA 4.504 66.775 62.300 -0.048 0.000 1.010 21 V CB -0.919 30.822 31.823 -0.137 0.000 0.637 21 V HN -0.671 7.533 8.190 0.025 0.000 0.444 22 D N -0.632 119.712 120.400 -0.093 0.000 2.108 22 D HA -0.413 4.176 4.640 -0.086 0.000 0.190 22 D C 2.101 178.269 176.300 -0.219 0.000 0.995 22 D CA 3.888 57.806 54.000 -0.135 0.000 0.834 22 D CB 0.121 40.836 40.800 -0.142 0.000 0.967 22 D HN 0.300 8.634 8.370 -0.060 0.000 0.446 23 E N -0.790 119.183 120.200 -0.378 0.000 2.077 23 E HA -0.349 3.782 4.350 -0.365 0.000 0.193 23 E C 2.350 178.801 176.600 -0.248 0.000 0.989 23 E CA 2.975 59.121 56.400 -0.423 0.000 0.800 23 E CB -0.166 29.041 29.700 -0.822 0.000 0.746 23 E HN -0.073 8.000 8.360 -0.479 0.000 0.452 24 E N -0.390 119.702 120.200 -0.181 0.000 2.070 24 E HA -0.354 3.871 4.350 -0.209 0.000 0.197 24 E C 2.500 178.977 176.600 -0.206 0.000 1.004 24 E CA 3.034 59.329 56.400 -0.174 0.000 0.805 24 E CB -0.375 29.267 29.700 -0.098 0.000 0.744 24 E HN -0.134 8.132 8.360 -0.157 0.000 0.451 25 N N -1.497 117.105 118.700 -0.164 0.000 2.084 25 N HA -0.309 4.343 4.740 -0.148 0.000 0.190 25 N C 1.828 177.256 175.510 -0.137 0.000 1.030 25 N CA 2.758 55.724 53.050 -0.140 0.000 0.849 25 N CB 0.327 38.755 38.487 -0.099 0.000 1.012 25 N HN 0.032 8.250 8.380 -0.146 0.074 0.423 26 K N -1.270 119.045 120.400 -0.142 0.000 2.063 26 K HA -0.217 4.041 4.320 -0.104 0.000 0.208 26 K C 1.686 178.209 176.600 -0.130 0.000 1.048 26 K CA 2.368 58.578 56.287 -0.127 0.000 0.928 26 K CB -0.099 32.317 32.500 -0.140 0.000 0.713 26 K HN -0.289 7.698 8.250 -0.156 0.169 0.442 27 I N -3.524 116.951 120.570 -0.159 0.000 2.296 27 I HA -0.111 3.981 4.170 -0.131 0.000 0.242 27 I C 1.062 177.070 176.117 -0.181 0.000 1.087 27 I CA 0.931 62.133 61.300 -0.164 0.000 1.393 27 I CB 0.518 38.406 38.000 -0.188 0.000 1.093 27 I HN -0.038 8.065 8.210 -0.180 0.000 0.421 28 G N 0.064 108.729 108.800 -0.225 0.000 2.401 28 G HA2 -0.351 3.504 3.960 -0.235 0.000 0.283 28 G HA3 -0.351 3.504 3.960 -0.175 0.000 0.283 28 G C -0.500 174.217 174.900 -0.305 0.000 1.117 28 G CA 0.329 45.290 45.100 -0.231 0.000 1.051 28 G HN 0.197 8.231 8.290 -0.241 0.112 0.510 29 Q N 0.242 119.734 119.800 -0.514 0.000 2.134 29 Q HA -0.021 4.058 4.340 -0.434 0.000 0.195 29 Q C 0.481 176.081 176.000 -0.667 0.000 0.958 29 Q CA 2.124 57.502 55.803 -0.709 0.000 0.840 29 Q CB 1.087 29.156 28.738 -1.115 0.000 0.918 29 Q HN -0.036 8.033 8.270 -0.566 -0.139 0.467 30 Y N -6.673 113.475 120.300 -0.252 0.000 2.784 30 Y HA 0.321 4.768 4.550 -0.172 0.000 0.267 30 Y C -0.373 175.343 175.900 -0.308 0.000 1.117 30 Y CA -0.034 57.897 58.100 -0.281 0.000 1.231 30 Y CB 1.561 39.792 38.460 -0.383 0.000 1.441 30 Y HN 0.119 8.264 8.280 -0.893 -0.400 0.469 31 G N 0.511 109.163 108.800 -0.246 0.000 3.224 31 G HA2 -0.342 3.553 3.960 -0.219 0.000 0.684 31 G HA3 -0.342 3.524 3.960 -0.156 0.000 0.684 31 G C -1.545 173.178 174.900 -0.295 0.000 1.180 31 G CA -0.721 44.243 45.100 -0.227 0.000 1.099 31 G HN -0.413 8.108 8.290 -0.326 -0.426 0.476 32 R N 4.079 124.398 120.500 -0.302 0.000 2.734 32 R HA -0.041 4.116 4.340 -0.303 0.000 0.266 32 R C 0.305 176.548 176.300 -0.095 0.000 1.044 32 R CA 0.763 56.738 56.100 -0.209 0.000 1.128 32 R CB 0.588 30.821 30.300 -0.111 0.000 1.010 32 R HN 0.142 8.558 8.270 -0.270 -0.308 0.461 33 L N 2.208 123.414 121.223 -0.028 0.000 2.563 33 L HA 0.070 4.400 4.340 -0.017 0.000 0.150 33 L C 0.675 177.532 176.870 -0.021 0.000 1.484 33 L CA 0.082 54.912 54.840 -0.016 0.000 3.029 33 L CB -0.094 41.969 42.059 0.007 0.000 2.995 33 L HN 0.118 8.375 8.230 0.045 0.000 0.944 34 T N -0.179 114.371 114.554 -0.006 0.000 3.170 34 T HA 0.079 4.454 4.350 0.041 0.000 0.315 34 T C -1.325 173.425 174.700 0.084 0.000 0.967 34 T CA -0.638 61.486 62.100 0.040 0.000 1.024 34 T CB 1.749 70.653 68.868 0.059 0.000 1.018 34 T HN -0.297 8.103 8.240 -0.005 -0.163 0.449 35 F N 4.850 124.822 119.950 0.036 0.000 2.084 35 F HA -0.392 4.169 4.527 0.055 0.000 0.121 35 F C 0.039 175.869 175.800 0.049 0.000 1.059 35 F CA 0.798 58.824 58.000 0.045 0.000 0.676 35 F CB -0.862 38.161 39.000 0.037 0.000 0.559 35 F HN 0.435 8.748 8.300 0.022 0.000 0.758 36 N N 2.711 121.495 118.700 0.140 0.000 2.297 36 N HA -0.091 4.721 4.740 0.120 0.000 0.204 36 N C -0.601 175.028 175.510 0.198 0.000 1.036 36 N CA 0.808 53.933 53.050 0.126 0.000 0.991 36 N CB 0.884 39.382 38.487 0.020 0.000 1.198 36 N HN 0.420 8.820 8.380 0.034 0.000 0.515 37 K N -4.010 116.522 120.400 0.220 0.000 2.889 37 K HA 0.194 4.639 4.320 0.208 0.000 0.290 37 K C -2.602 174.125 176.600 0.211 0.000 1.035 37 K CA -0.374 56.045 56.287 0.221 0.000 0.776 37 K CB 2.130 34.757 32.500 0.213 0.000 1.457 37 K HN -0.366 8.007 8.250 0.206 0.000 0.363 38 V N 0.172 120.183 119.914 0.162 0.000 2.876 38 V HA 0.346 4.741 4.120 0.160 -0.179 0.312 38 V C -0.037 176.108 176.094 0.084 0.000 1.085 38 V CA -2.066 60.314 62.300 0.135 0.000 0.945 38 V CB 3.003 34.898 31.823 0.121 0.000 1.017 38 V HN 0.115 8.390 8.190 0.141 0.000 0.428 39 I N 3.063 123.669 120.570 0.061 0.000 2.099 39 I HA -0.212 3.925 4.170 -0.054 0.000 0.239 39 I C -0.013 176.120 176.117 0.027 0.000 1.066 39 I CA 1.574 62.875 61.300 0.000 0.000 1.324 39 I CB 0.430 38.416 38.000 -0.023 0.000 1.037 39 I HN 0.261 8.532 8.210 0.101 0.000 0.401 40 R N -3.983 116.554 120.500 0.063 0.000 1.024 40 R HA -0.279 4.109 4.340 0.081 0.000 0.429 40 R C -1.809 174.517 176.300 0.044 0.000 1.365 40 R CA -0.121 56.016 56.100 0.062 0.000 1.302 40 R CB -1.737 28.596 30.300 0.056 0.000 3.631 40 R HN 0.114 8.439 8.270 0.091 0.000 0.508 41 P HA 0.080 4.539 4.420 0.064 0.000 0.288 41 P C -1.591 175.764 177.300 0.092 0.000 1.291 41 P CA -0.142 62.996 63.100 0.063 0.000 0.766 41 P CB 0.923 32.653 31.700 0.050 0.000 1.242 42 C N -3.790 115.572 119.300 0.104 0.000 3.259 42 C HA 0.250 4.798 4.460 0.148 0.000 0.328 42 C C -1.819 173.259 174.990 0.147 0.000 1.425 42 C CA -1.093 58.005 59.018 0.133 0.000 1.465 42 C CB 4.193 32.012 27.740 0.132 0.000 1.890 42 C HN 0.076 8.362 8.230 0.093 0.000 0.450 43 M N -0.402 119.313 119.600 0.191 0.000 2.520 43 M HA 0.443 5.116 4.480 0.186 -0.081 0.283 43 M C -2.889 173.559 176.300 0.247 0.000 1.237 43 M CA -0.452 54.990 55.300 0.237 0.000 0.885 43 M CB 4.921 37.691 32.600 0.284 0.000 1.727 43 M HN 0.296 8.702 8.290 0.192 0.000 0.468 44 K N 1.425 121.910 120.400 0.142 0.000 2.313 44 K HA 0.796 5.068 4.320 -0.233 -0.092 0.235 44 K C -1.759 174.666 176.600 -0.292 0.000 1.035 44 K CA -1.788 54.404 56.287 -0.158 0.000 0.868 44 K CB 3.545 35.850 32.500 -0.324 0.000 1.232 44 K HN 1.075 9.418 8.250 0.155 0.000 0.459 45 K N -3.931 116.114 120.400 -0.593 0.000 2.556 45 K HA 0.358 4.394 4.320 -0.473 0.000 0.289 45 K C -2.096 174.251 176.600 -0.422 0.000 1.040 45 K CA -0.843 55.006 56.287 -0.731 0.000 0.894 45 K CB 3.459 34.881 32.500 -1.796 0.000 1.547 45 K HN 0.922 8.789 8.250 -0.639 0.000 0.417 46 T N 1.218 115.546 114.554 -0.378 0.000 2.786 46 T HA 0.204 4.524 4.350 -0.245 -0.117 0.283 46 T C -0.307 174.073 174.700 -0.534 0.000 0.992 46 T CA -0.831 61.084 62.100 -0.309 0.000 0.954 46 T CB 0.668 69.412 68.868 -0.206 0.000 0.934 46 T HN 0.121 8.086 8.240 -0.458 0.000 0.440 47 I N 7.932 128.221 120.570 -0.468 0.000 2.692 47 I HA -0.084 3.670 4.170 -0.694 0.000 0.284 47 I C -2.346 173.589 176.117 -0.303 0.000 1.159 47 I CA 0.700 61.715 61.300 -0.475 0.000 1.423 47 I CB 1.274 39.098 38.000 -0.294 0.000 1.380 47 I HN -0.354 7.639 8.210 -0.363 0.000 0.580 48 Y N 6.460 126.665 120.300 -0.158 0.000 2.593 48 Y HA 0.114 4.555 4.550 -0.180 0.000 0.330 48 Y C 0.496 176.327 175.900 -0.114 0.000 1.223 48 Y CA -2.341 55.673 58.100 -0.142 0.000 1.350 48 Y CB 0.811 39.209 38.460 -0.102 0.000 1.499 48 Y HN 0.064 8.119 8.280 -0.374 0.000 0.554 49 E N -0.172 120.078 120.200 0.084 0.000 2.330 49 E HA -0.139 4.273 4.350 -0.001 -0.063 0.210 49 E C -0.153 176.455 176.600 0.013 0.000 1.256 49 E CA -0.722 55.683 56.400 0.009 0.000 1.346 49 E CB -1.972 27.707 29.700 -0.035 0.000 1.308 49 E HN 0.466 8.881 8.360 0.092 0.000 0.441 50 N N 3.134 121.858 118.700 0.041 0.000 2.429 50 N HA -0.249 4.514 4.740 0.040 0.000 0.298 50 N C -0.763 174.765 175.510 0.031 0.000 1.256 50 N CA 0.701 53.775 53.050 0.040 0.000 1.090 50 N CB -1.565 36.950 38.487 0.046 0.000 1.477 50 N HN -0.151 8.136 8.380 0.054 0.125 0.491 51 E N -1.506 118.698 120.200 0.007 0.000 2.539 51 E HA -0.365 3.949 4.350 -0.059 0.000 0.253 51 E C -0.327 176.340 176.600 0.113 0.000 1.145 51 E CA 0.683 57.097 56.400 0.024 0.000 0.738 51 E CB -1.495 28.238 29.700 0.054 0.000 1.308 51 E HN 0.153 8.464 8.360 -0.022 0.035 0.409 52 G N -3.136 105.711 108.800 0.078 0.000 2.939 52 G HA2 -0.043 3.997 3.960 0.133 0.000 0.210 52 G HA3 -0.043 3.957 3.960 0.066 0.000 0.210 52 G C -0.301 174.737 174.900 0.230 0.000 1.160 52 G CA -0.477 44.697 45.100 0.123 0.000 0.770 52 G HN -0.049 8.087 8.290 0.017 0.164 0.543 53 F N -3.005 116.942 119.950 -0.006 0.000 3.069 53 F HA -0.401 4.123 4.527 -0.005 0.000 0.285 53 F C -1.110 174.684 175.800 -0.009 0.000 0.827 53 F CA 0.710 58.707 58.000 -0.005 0.000 1.108 53 F CB -1.092 37.907 39.000 -0.002 0.000 1.252 53 F HN -0.160 8.084 8.300 -0.005 0.052 0.483 54 R N -1.244 119.306 120.500 0.085 0.000 2.522 54 R HA 0.065 4.433 4.340 0.047 0.000 0.273 54 R C -1.950 174.340 176.300 -0.017 0.000 1.133 54 R CA -0.958 55.167 56.100 0.042 0.000 0.969 54 R CB 2.221 32.552 30.300 0.053 0.000 1.235 54 R HN -0.404 7.853 8.270 0.048 0.042 0.433 55 E N 5.458 125.638 120.200 -0.034 0.000 2.383 55 E HA -0.204 4.100 4.350 -0.076 0.000 0.257 55 E C -0.728 175.787 176.600 -0.141 0.000 1.079 55 E CA 0.855 57.211 56.400 -0.072 0.000 0.934 55 E CB -0.112 29.556 29.700 -0.053 0.000 0.978 55 E HN 0.318 8.669 8.360 -0.014 0.000 0.462 56 I N 3.063 123.516 120.570 -0.195 0.000 8.192 56 I HA -0.350 3.814 4.170 -0.282 -0.163 0.126 56 I C -0.103 175.795 176.117 -0.366 0.000 1.847 56 I CA 0.488 61.558 61.300 -0.383 0.000 2.049 56 I CB -2.021 35.537 38.000 -0.737 0.000 3.776 56 I HN 0.294 8.430 8.210 -0.123 0.000 0.173 57 K N 3.949 124.207 120.400 -0.235 0.000 2.167 57 K HA -0.169 4.105 4.320 -0.077 0.000 0.203 57 K C 0.203 176.721 176.600 -0.137 0.000 1.052 57 K CA 0.986 57.193 56.287 -0.134 0.000 0.956 57 K CB 1.249 33.701 32.500 -0.080 0.000 0.735 57 K HN 0.428 8.557 8.250 -0.202 0.000 0.451 58 G N -4.860 103.787 108.800 -0.256 0.000 2.398 58 G HA2 -0.098 3.725 3.960 -0.228 0.000 0.251 58 G HA3 -0.098 4.041 3.960 0.002 -0.178 0.251 58 G C -2.205 172.549 174.900 -0.242 0.000 1.277 58 G CA -0.354 44.638 45.100 -0.180 0.000 0.927 58 G HN -1.051 7.044 8.290 -0.325 0.000 0.477 59 Y N 0.404 120.665 120.300 -0.065 0.000 2.326 59 Y HA 0.443 4.939 4.550 -0.277 -0.113 0.324 59 Y C -0.754 174.963 175.900 -0.305 0.000 1.291 59 Y CA -0.057 57.913 58.100 -0.217 0.000 1.348 59 Y CB 2.156 40.508 38.460 -0.180 0.000 1.294 59 Y HN 0.151 8.521 8.280 0.150 0.000 0.525 60 E N -1.937 118.079 120.200 -0.308 0.000 2.340 60 E HA 0.757 5.165 4.350 -0.201 -0.179 0.273 60 E C -1.720 174.488 176.600 -0.654 0.000 0.891 60 E CA -1.642 54.539 56.400 -0.365 0.000 0.757 60 E CB 4.976 34.469 29.700 -0.344 0.000 1.231 60 E HN 0.886 8.928 8.360 -0.376 0.092 0.439 61 Y N 1.018 121.282 120.300 -0.059 0.000 2.328 61 Y HA 0.197 4.734 4.550 -0.023 0.000 0.336 61 Y C -1.588 174.297 175.900 -0.026 0.000 0.960 61 Y CA -0.746 57.340 58.100 -0.023 0.000 1.134 61 Y CB 2.281 40.759 38.460 0.031 0.000 1.166 61 Y HN 0.984 9.138 8.280 -0.035 0.106 0.464 62 Q N 4.505 124.362 119.800 0.095 0.000 2.325 62 Q HA 0.312 4.727 4.340 -0.020 -0.088 0.262 62 Q C -2.073 173.925 176.000 -0.002 0.000 0.968 62 Q CA -1.341 54.487 55.803 0.041 0.000 0.877 62 Q CB 2.264 31.107 28.738 0.175 0.000 1.253 62 Q HN 0.760 9.106 8.270 0.126 0.000 0.448 63 L N 0.492 121.647 121.223 -0.114 0.000 2.393 63 L HA 0.496 4.810 4.340 -0.043 0.000 0.260 63 L C -2.338 174.387 176.870 -0.241 0.000 1.002 63 L CA -0.962 53.822 54.840 -0.093 0.000 0.818 63 L CB 3.101 45.181 42.059 0.035 0.000 1.369 63 L HN 0.639 8.790 8.230 -0.132 0.000 0.412 64 Y N 0.892 121.221 120.300 0.049 0.000 2.919 64 Y HA 0.333 5.041 4.550 0.022 -0.145 0.341 64 Y C -0.791 175.132 175.900 0.040 0.000 1.045 64 Y CA -1.823 56.294 58.100 0.029 0.000 1.218 64 Y CB -0.150 38.316 38.460 0.011 0.000 1.137 64 Y HN -0.236 8.133 8.280 0.149 0.000 0.577 65 V N 3.783 123.784 119.914 0.145 0.000 2.470 65 V HA -0.202 4.001 4.120 0.139 0.000 0.276 65 V C -1.400 174.827 176.094 0.222 0.000 1.040 65 V CA 0.006 62.380 62.300 0.123 0.000 1.008 65 V CB 0.292 32.119 31.823 0.007 0.000 0.990 65 V HN 0.011 8.246 8.190 0.075 0.000 0.477 66 Y N 9.501 129.850 120.300 0.082 0.000 2.377 66 Y HA -0.160 4.598 4.550 0.108 -0.143 0.330 66 Y C -1.919 174.052 175.900 0.120 0.000 1.108 66 Y CA -0.584 57.574 58.100 0.097 0.000 1.308 66 Y CB 0.882 39.383 38.460 0.069 0.000 1.216 66 Y HN 0.402 8.744 8.280 0.292 0.114 0.518 67 A N 5.877 128.807 122.820 0.183 0.000 2.549 67 A HA 0.356 4.794 4.320 -0.050 -0.147 0.297 67 A C -1.551 176.076 177.584 0.072 0.000 1.061 67 A CA -0.751 51.330 52.037 0.074 0.000 0.690 67 A CB 2.963 21.999 19.000 0.060 0.000 1.287 67 A HN 0.678 9.021 8.150 0.321 0.000 0.402 68 S N 0.955 116.639 115.700 -0.026 0.000 4.141 68 S HA -0.435 4.017 4.470 -0.031 0.000 0.443 68 S C -0.715 173.753 174.600 -0.221 0.000 1.849 68 S CA 3.125 61.309 58.200 -0.026 0.000 4.221 68 S CB -0.508 62.787 63.200 0.159 0.000 0.370 68 S HN 0.652 9.221 8.310 -0.051 -0.290 0.455 69 D N 0.785 121.026 120.400 -0.266 0.000 3.422 69 D HA 0.134 4.247 4.640 -0.878 0.000 0.277 69 D C -2.146 174.120 176.300 -0.057 0.000 1.625 69 D CA 0.392 54.186 54.000 -0.342 0.000 0.811 69 D CB 1.089 41.831 40.800 -0.097 0.000 1.454 69 D HN 0.207 8.464 8.370 -0.110 0.046 0.573 70 K N -1.600 118.766 120.400 -0.058 0.000 2.498 70 K HA 0.347 4.724 4.320 0.095 0.000 0.254 70 K C -1.451 175.228 176.600 0.131 0.000 0.933 70 K CA -1.717 54.542 56.287 -0.047 0.000 0.806 70 K CB 3.372 35.553 32.500 -0.532 0.000 1.301 70 K HN 0.171 8.234 8.250 -0.134 0.107 0.432 71 L N 3.580 124.868 121.223 0.107 0.000 2.376 71 L HA 0.085 4.727 4.340 0.290 -0.128 0.250 71 L C -0.370 176.559 176.870 0.099 0.000 1.335 71 L CA -1.653 53.270 54.840 0.138 0.000 1.214 71 L CB -2.453 39.578 42.059 -0.047 0.000 1.395 71 L HN 0.524 8.757 8.230 0.006 0.000 0.424 72 F N 3.043 123.013 119.950 0.033 0.000 2.593 72 F HA -0.348 4.145 4.527 -0.057 0.000 0.393 72 F C -0.152 175.614 175.800 -0.057 0.000 1.037 72 F CA 1.735 59.670 58.000 -0.109 0.000 1.195 72 F CB -0.033 38.706 39.000 -0.436 0.000 1.034 72 F HN -0.293 8.148 8.300 0.305 0.043 0.552 73 R N 4.708 125.301 120.500 0.155 0.000 2.351 73 R HA -0.065 4.223 4.340 -0.086 0.000 0.318 73 R C -1.800 174.447 176.300 -0.089 0.000 1.055 73 R CA 0.408 56.517 56.100 0.016 0.000 0.968 73 R CB 0.693 31.037 30.300 0.072 0.000 0.974 73 R HN -0.208 8.146 8.270 0.140 0.000 0.439 74 A N 7.225 129.947 122.820 -0.163 0.000 2.340 74 A HA 0.388 4.740 4.320 -0.067 -0.073 0.297 74 A C -2.722 174.823 177.584 -0.065 0.000 1.195 74 A CA -1.403 50.572 52.037 -0.104 0.000 0.769 74 A CB 3.021 21.935 19.000 -0.142 0.000 1.163 74 A HN 1.004 9.001 8.150 -0.255 0.000 0.472 75 D N 3.788 124.181 120.400 -0.012 0.000 2.392 75 D HA 1.054 5.867 4.640 0.005 -0.169 0.246 75 D C -1.265 175.068 176.300 0.055 0.000 1.013 75 D CA -2.231 51.775 54.000 0.009 0.000 0.993 75 D CB 4.339 45.132 40.800 -0.011 0.000 1.219 75 D HN -0.127 8.162 8.370 0.014 0.089 0.538 76 I N -0.161 120.447 120.570 0.065 0.000 2.722 76 I HA 0.324 4.659 4.170 0.053 -0.133 0.295 76 I C -2.386 173.758 176.117 0.046 0.000 1.161 76 I CA -1.589 59.746 61.300 0.058 0.000 1.032 76 I CB 4.936 42.952 38.000 0.027 0.000 1.244 76 I HN 0.416 8.663 8.210 0.062 0.000 0.421 77 S N 4.783 120.497 115.700 0.023 0.000 2.501 77 S HA 0.595 5.197 4.470 -0.020 -0.144 0.301 77 S C -1.057 173.566 174.600 0.038 0.000 1.096 77 S CA -2.303 55.901 58.200 0.007 0.000 1.063 77 S CB 1.866 65.058 63.200 -0.013 0.000 1.042 77 S HN 0.094 8.419 8.310 0.024 0.000 0.494 78 E N 5.627 125.874 120.200 0.078 0.000 2.250 78 E HA 0.249 4.830 4.350 0.074 -0.186 0.265 78 E C -1.135 175.521 176.600 0.092 0.000 1.033 78 E CA -1.304 55.164 56.400 0.113 0.000 0.888 78 E CB 2.437 32.279 29.700 0.237 0.000 1.151 78 E HN 0.674 8.960 8.360 0.065 0.113 0.412 79 D N 0.294 120.752 120.400 0.096 0.000 2.359 79 D HA 0.180 4.871 4.640 0.085 0.000 0.230 79 D C 0.942 177.332 176.300 0.150 0.000 1.118 79 D CA -1.520 52.538 54.000 0.098 0.000 0.844 79 D CB 0.111 40.953 40.800 0.070 0.000 1.059 79 D HN 0.169 8.681 8.370 0.093 -0.086 0.493 80 Y N 9.469 129.757 120.300 -0.020 0.000 2.228 80 Y HA -0.488 4.031 4.550 -0.051 0.000 0.285 80 Y C 0.678 176.570 175.900 -0.014 0.000 1.178 80 Y CA 3.015 61.089 58.100 -0.043 0.000 1.202 80 Y CB 0.272 38.683 38.460 -0.083 0.000 0.974 80 Y HN 0.379 8.781 8.280 0.203 0.000 0.527 81 K N -1.534 118.927 120.400 0.101 0.000 2.001 81 K HA -0.283 4.038 4.320 0.002 0.000 0.214 81 K C 1.000 177.585 176.600 -0.025 0.000 1.050 81 K CA 2.221 58.521 56.287 0.021 0.000 0.934 81 K CB -0.105 32.420 32.500 0.041 0.000 0.718 81 K HN -0.191 8.444 8.250 0.138 -0.302 0.443 82 T N -3.737 110.821 114.554 0.008 0.000 2.709 82 T HA 0.044 4.384 4.350 -0.016 0.000 0.174 82 T C -0.735 173.986 174.700 0.035 0.000 0.774 82 T CA 0.372 62.477 62.100 0.007 0.000 1.309 82 T CB 1.617 70.494 68.868 0.016 0.000 2.586 82 T HN -0.446 7.814 8.240 0.032 0.000 0.401 83 R N 0.399 120.933 120.500 0.056 0.000 2.498 83 R HA 0.051 4.471 4.340 0.132 0.000 0.196 83 R C -0.948 175.382 176.300 0.049 0.000 1.269 83 R CA -0.152 55.999 56.100 0.085 0.000 1.262 83 R CB 0.561 30.915 30.300 0.089 0.000 1.415 83 R HN -0.122 8.175 8.270 0.044 0.000 0.784 84 G N -0.371 108.456 108.800 0.045 0.000 2.683 84 G HA2 -0.025 3.941 3.960 0.009 0.000 0.260 84 G HA3 -0.025 3.953 3.960 0.029 0.000 0.260 84 G C -1.748 173.136 174.900 -0.026 0.000 1.238 84 G CA 0.050 45.160 45.100 0.017 0.000 0.934 84 G HN -0.343 7.984 8.290 0.061 0.000 0.534 85 R N -2.366 118.084 120.500 -0.084 0.000 2.521 85 R HA 0.350 4.732 4.340 -0.147 -0.130 0.295 85 R C -0.881 175.352 176.300 -0.111 0.000 1.183 85 R CA -1.282 54.682 56.100 -0.226 0.000 0.957 85 R CB 1.123 31.021 30.300 -0.670 0.000 1.171 85 R HN 0.038 8.287 8.270 -0.035 0.000 0.494 86 K N 4.069 124.458 120.400 -0.018 0.000 2.248 86 K HA 0.193 4.579 4.320 0.111 0.000 0.281 86 K C -0.976 175.684 176.600 0.101 0.000 1.054 86 K CA -2.364 53.962 56.287 0.065 0.000 0.903 86 K CB 0.878 33.412 32.500 0.055 0.000 1.077 86 K HN 0.710 8.947 8.250 -0.021 0.000 0.474 87 L N 5.430 126.777 121.223 0.207 0.000 2.742 87 L HA -0.193 4.352 4.340 0.341 0.000 0.275 87 L C -0.916 176.073 176.870 0.198 0.000 1.141 87 L CA 1.092 56.099 54.840 0.278 0.000 0.987 87 L CB -0.001 42.240 42.059 0.304 0.000 1.319 87 L HN 0.597 8.965 8.230 0.230 0.000 0.478 88 L N 2.548 123.872 121.223 0.168 0.000 2.959 88 L HA 0.149 4.576 4.340 0.145 0.000 0.259 88 L C -0.248 176.704 176.870 0.137 0.000 1.185 88 L CA -1.518 53.401 54.840 0.133 0.000 0.998 88 L CB -0.303 41.801 42.059 0.075 0.000 1.337 88 L HN -0.084 8.241 8.230 0.158 0.000 0.555 89 R N -1.487 119.131 120.500 0.197 0.000 2.801 89 R HA -0.123 4.295 4.340 0.084 -0.027 0.273 89 R C -1.143 175.266 176.300 0.181 0.000 1.080 89 R CA -0.472 55.735 56.100 0.178 0.000 1.197 89 R CB 0.364 30.816 30.300 0.252 0.000 1.109 89 R HN -0.596 7.760 8.270 0.251 0.065 0.535 90 F N -3.683 116.204 119.950 -0.106 0.000 2.563 90 F HA -0.351 4.075 4.527 -0.168 0.000 0.351 90 F C -2.240 173.404 175.800 -0.260 0.000 1.086 90 F CA 1.203 59.012 58.000 -0.318 0.000 1.174 90 F CB -0.963 37.523 39.000 -0.856 0.000 1.590 90 F HN 0.202 8.423 8.300 -0.131 0.000 0.808 91 N N 0.248 118.965 118.700 0.029 0.000 2.697 91 N HA 0.309 5.083 4.740 0.057 0.000 0.272 91 N C -1.357 174.209 175.510 0.092 0.000 1.381 91 N CA -0.356 52.730 53.050 0.060 0.000 0.797 91 N CB 3.219 41.736 38.487 0.050 0.000 1.523 91 N HN 0.156 8.434 8.380 0.003 0.104 0.518 92 G N 0.156 109.004 108.800 0.079 0.000 3.076 92 G HA2 -0.249 3.745 3.960 0.057 0.000 0.256 92 G HA3 -0.249 3.749 3.960 0.062 0.000 0.256 92 G C -2.182 172.750 174.900 0.053 0.000 1.589 92 G CA -0.132 45.006 45.100 0.063 0.000 1.044 92 G HN 0.331 8.665 8.290 0.072 0.000 0.563 93 P HA 0.120 4.712 4.420 -0.016 -0.182 0.274 93 P C -1.580 175.670 177.300 -0.084 0.000 1.256 93 P CA -0.856 62.186 63.100 -0.097 0.000 0.795 93 P CB 1.254 32.718 31.700 -0.394 0.000 1.038 94 V N 0.783 120.645 119.914 -0.087 0.000 2.427 94 V HA 0.382 4.479 4.120 -0.039 0.000 0.286 94 V C -1.526 174.489 176.094 -0.132 0.000 1.034 94 V CA -3.499 58.768 62.300 -0.056 0.000 0.893 94 V CB 1.989 33.844 31.823 0.054 0.000 0.982 94 V HN -0.026 8.087 8.190 -0.129 0.000 0.452 95 P HA 0.243 4.594 4.420 -0.113 0.000 0.276 95 P C -2.043 175.178 177.300 -0.133 0.000 1.252 95 P CA -2.182 60.851 63.100 -0.112 0.000 0.802 95 P CB -0.483 31.167 31.700 -0.084 0.000 1.035 96 P HA 0.197 4.502 4.420 -0.192 0.000 0.272 96 P C -1.786 175.430 177.300 -0.140 0.000 1.223 96 P CA -1.239 61.776 63.100 -0.142 0.000 0.784 96 P CB -1.004 30.631 31.700 -0.108 0.000 0.923 97 P HA 0.000 4.341 4.420 -0.132 0.000 0.216 97 P CA 0.000 63.017 63.100 -0.138 0.000 0.800 97 P CB 0.000 31.607 31.700 -0.155 0.000 0.726