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 1p1t_1_A DATA FIRST_RESID 8 DATA SEQUENCE DPAVDRSLRS VFVGNIPYEA TEEQLKDIFS EVGPVVSFRL VYDRETGKPK DATA SEQUENCE GYGFCEYQDQ ETALSAMRNL NGREFSGRAL RVDNAASEKN KEELKSLGTG DATA SEQUENCE APVI 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 8 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 8 D C 0.000 176.297 176.300 -0.005 0.000 2.045 8 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 8 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 9 P HA 0.717 5.134 4.420 -0.005 0.000 0.274 9 P C -1.987 175.310 177.300 -0.005 0.000 1.256 9 P CA -0.836 62.262 63.100 -0.004 0.000 0.795 9 P CB 1.887 33.585 31.700 -0.003 0.000 1.038 10 A N -1.798 121.020 122.820 -0.005 0.000 2.307 10 A HA 0.008 4.327 4.320 -0.002 0.000 0.227 10 A C -0.927 176.654 177.584 -0.005 0.000 2.319 10 A CA 0.110 52.144 52.037 -0.005 0.000 1.868 10 A CB 0.106 19.101 19.000 -0.008 0.000 0.663 10 A HN 0.053 8.201 8.150 -0.005 0.000 0.871 11 V N 0.065 119.977 119.914 -0.003 0.000 2.725 11 V HA -0.200 3.918 4.120 -0.004 0.000 0.247 11 V C 0.900 176.996 176.094 0.004 0.000 1.058 11 V CA 2.367 64.666 62.300 -0.001 0.000 1.080 11 V CB 0.197 32.019 31.823 -0.001 0.000 0.713 11 V HN 0.017 8.206 8.190 -0.002 0.000 0.465 12 D N -0.237 120.166 120.400 0.005 0.000 2.182 12 D HA -0.252 4.394 4.640 0.010 0.000 0.201 12 D C 2.113 178.423 176.300 0.016 0.000 0.986 12 D CA 3.356 57.362 54.000 0.010 0.000 0.847 12 D CB -0.177 40.628 40.800 0.010 0.000 0.942 12 D HN 0.221 8.593 8.370 0.004 0.000 0.467 13 R N -2.241 118.267 120.500 0.012 0.000 2.105 13 R HA -0.320 4.034 4.340 0.023 0.000 0.239 13 R C 2.921 179.234 176.300 0.021 0.000 1.135 13 R CA 3.241 59.351 56.100 0.015 0.000 0.967 13 R CB -0.165 30.137 30.300 0.004 0.000 0.861 13 R HN 0.082 8.347 8.270 0.007 0.009 0.442 14 S N -0.329 115.378 115.700 0.013 0.000 2.368 14 S HA -0.227 4.250 4.470 0.011 0.000 0.225 14 S C 0.812 175.436 174.600 0.040 0.000 1.030 14 S CA 2.631 60.842 58.200 0.017 0.000 0.999 14 S CB -0.304 62.899 63.200 0.006 0.000 0.844 14 S HN -0.409 7.791 8.310 0.006 0.113 0.459 15 L N -4.992 116.251 121.223 0.033 0.000 2.456 15 L HA -0.225 4.139 4.340 0.040 0.000 0.224 15 L C -0.211 176.691 176.870 0.053 0.000 1.148 15 L CA 1.339 56.201 54.840 0.037 0.000 0.825 15 L CB -0.234 41.838 42.059 0.022 0.000 0.937 15 L HN -0.931 7.218 8.230 0.024 0.096 0.450 16 R N -1.488 119.050 120.500 0.064 0.000 2.790 16 R HA 0.086 4.489 4.340 0.106 0.000 0.274 16 R C -1.469 174.904 176.300 0.120 0.000 1.334 16 R CA -0.722 55.435 56.100 0.096 0.000 1.543 16 R CB -0.191 30.157 30.300 0.081 0.000 1.154 16 R HN -0.517 7.572 8.270 0.052 0.212 0.601 17 S N -0.205 115.591 115.700 0.159 0.000 2.639 17 S HA 0.213 5.021 4.470 0.177 -0.231 0.319 17 S C -2.292 172.460 174.600 0.254 0.000 0.991 17 S CA 0.724 59.040 58.200 0.193 0.000 0.858 17 S CB 2.878 66.177 63.200 0.165 0.000 1.068 17 S HN -0.179 8.224 8.310 0.155 0.000 0.458 18 V N 1.491 121.573 119.914 0.281 0.000 2.448 18 V HA 0.513 4.956 4.120 0.273 -0.160 0.295 18 V C -1.547 174.726 176.094 0.300 0.000 1.025 18 V CA -1.629 60.845 62.300 0.290 0.000 0.859 18 V CB 1.251 33.239 31.823 0.275 0.000 0.988 18 V HN 0.972 9.194 8.190 0.235 0.109 0.431 19 F N 8.700 128.702 119.950 0.086 0.000 2.467 19 F HA 0.436 4.771 4.527 -0.550 -0.137 0.362 19 F C -1.550 174.194 175.800 -0.094 0.000 1.090 19 F CA -2.225 55.626 58.000 -0.249 0.000 1.202 19 F CB 1.543 40.371 39.000 -0.285 0.000 1.113 19 F HN 0.870 9.323 8.300 0.406 0.091 0.541 20 V N 7.418 126.977 119.914 -0.592 0.000 2.495 20 V HA 1.021 5.199 4.120 -0.321 -0.251 0.298 20 V C -1.051 174.606 176.094 -0.728 0.000 1.031 20 V CA -2.141 59.903 62.300 -0.426 0.000 0.871 20 V CB 2.389 34.225 31.823 0.021 0.000 0.988 20 V HN 1.029 8.809 8.190 -0.490 0.116 0.432 21 G N 2.701 111.174 108.800 -0.545 0.000 2.949 21 G HA2 0.168 3.978 3.960 -0.250 0.000 0.285 21 G HA3 0.168 3.868 3.960 -0.432 0.000 0.285 21 G C -2.183 172.640 174.900 -0.128 0.000 1.395 21 G CA -1.169 43.717 45.100 -0.357 0.000 0.901 21 G HN 0.432 8.494 8.290 -0.380 0.000 0.519 22 N N -3.957 114.721 118.700 -0.038 0.000 2.741 22 N HA -0.372 4.388 4.740 0.032 0.000 0.251 22 N C -1.300 174.227 175.510 0.028 0.000 1.112 22 N CA 1.080 54.136 53.050 0.010 0.000 0.750 22 N CB -0.569 37.920 38.487 0.004 0.000 1.119 22 N HN 0.171 8.548 8.380 -0.005 0.000 0.561 23 I N -2.057 118.522 120.570 0.014 0.000 2.297 23 I HA 0.366 4.565 4.170 0.049 0.000 0.291 23 I C -2.072 174.079 176.117 0.058 0.000 1.033 23 I CA -2.517 58.795 61.300 0.019 0.000 1.253 23 I CB -0.031 37.939 38.000 -0.051 0.000 1.396 23 I HN -0.757 7.419 8.210 -0.001 0.034 0.476 24 P HA 0.126 4.678 4.420 0.219 0.000 0.286 24 P C 0.433 177.862 177.300 0.216 0.000 1.293 24 P CA -1.306 61.899 63.100 0.174 0.000 0.770 24 P CB 1.035 32.812 31.700 0.128 0.000 1.206 25 Y N -2.949 117.337 120.300 -0.024 0.000 2.578 25 Y HA -0.105 4.413 4.550 -0.052 0.000 0.297 25 Y C 0.405 176.302 175.900 -0.005 0.000 1.176 25 Y CA 0.239 58.320 58.100 -0.032 0.000 1.315 25 Y CB -0.217 38.220 38.460 -0.038 0.000 1.031 25 Y HN 0.251 8.818 8.280 0.478 0.000 0.524 26 E N -2.333 117.962 120.200 0.159 0.000 2.400 26 E HA -0.043 4.364 4.350 0.095 0.000 0.195 26 E C -0.843 175.826 176.600 0.115 0.000 1.012 26 E CA 0.579 57.043 56.400 0.106 0.000 0.875 26 E CB 0.294 30.039 29.700 0.076 0.000 0.859 26 E HN -0.288 8.104 8.360 0.166 0.068 0.498 27 A N 0.390 123.282 122.820 0.119 0.000 2.511 27 A HA 0.296 4.747 4.320 0.217 0.000 0.340 27 A C -0.958 176.620 177.584 -0.009 0.000 1.396 27 A CA -1.126 50.991 52.037 0.133 0.000 0.887 27 A CB 0.000 19.110 19.000 0.183 0.000 1.145 27 A HN -0.732 7.328 8.150 0.106 0.153 0.497 28 T N 0.349 114.889 114.554 -0.024 0.000 2.862 28 T HA 0.040 4.320 4.350 -0.116 0.000 0.276 28 T C 0.783 175.360 174.700 -0.204 0.000 0.974 28 T CA -1.899 60.142 62.100 -0.099 0.000 0.966 28 T CB 2.384 71.219 68.868 -0.055 0.000 1.072 28 T HN -0.419 7.836 8.240 0.025 0.000 0.538 29 E N 1.916 121.945 120.200 -0.284 0.000 2.160 29 E HA -0.504 3.426 4.350 -0.701 0.000 0.195 29 E C 1.543 177.984 176.600 -0.266 0.000 0.991 29 E CA 4.535 60.671 56.400 -0.440 0.000 0.810 29 E CB -0.416 29.023 29.700 -0.434 0.000 0.742 29 E HN 0.684 8.904 8.360 -0.233 0.000 0.466 30 E N -2.609 117.500 120.200 -0.153 0.000 2.153 30 E HA -0.356 3.949 4.350 -0.075 0.000 0.194 30 E C 1.806 178.380 176.600 -0.043 0.000 0.988 30 E CA 3.144 59.498 56.400 -0.077 0.000 0.811 30 E CB -0.397 29.278 29.700 -0.042 0.000 0.746 30 E HN 0.264 8.524 8.360 -0.138 0.018 0.466 31 Q N -1.116 118.656 119.800 -0.047 0.000 2.134 31 Q HA -0.153 4.227 4.340 0.067 0.000 0.195 31 Q C 2.662 178.580 176.000 -0.137 0.000 0.958 31 Q CA 2.620 58.427 55.803 0.005 0.000 0.840 31 Q CB 0.625 29.461 28.738 0.163 0.000 0.918 31 Q HN -0.347 7.747 8.270 -0.074 0.131 0.467 32 L N 0.165 121.245 121.223 -0.238 0.000 2.012 32 L HA -0.342 3.824 4.340 -0.289 0.000 0.210 32 L C 2.028 178.834 176.870 -0.107 0.000 1.073 32 L CA 2.676 57.347 54.840 -0.283 0.000 0.748 32 L CB -1.459 40.288 42.059 -0.520 0.000 0.891 32 L HN 0.612 8.582 8.230 -0.253 0.108 0.431 33 K N -1.163 119.181 120.400 -0.092 0.000 2.097 33 K HA -0.410 3.999 4.320 0.147 0.000 0.206 33 K C 1.986 178.645 176.600 0.099 0.000 1.049 33 K CA 3.903 60.227 56.287 0.061 0.000 0.933 33 K CB -0.383 32.133 32.500 0.027 0.000 0.717 33 K HN 0.577 8.581 8.250 -0.200 0.126 0.442 34 D N -0.900 119.530 120.400 0.051 0.000 2.144 34 D HA -0.214 4.474 4.640 0.080 0.000 0.200 34 D C 2.395 178.761 176.300 0.111 0.000 0.978 34 D CA 3.585 57.632 54.000 0.077 0.000 0.833 34 D CB -0.001 40.842 40.800 0.072 0.000 0.961 34 D HN -0.753 7.520 8.370 0.002 0.098 0.470 35 I N -0.536 120.089 120.570 0.091 0.000 2.202 35 I HA -0.473 3.749 4.170 0.088 0.000 0.242 35 I C 2.272 178.545 176.117 0.260 0.000 1.091 35 I CA 4.064 65.431 61.300 0.112 0.000 1.368 35 I CB 0.159 38.119 38.000 -0.067 0.000 1.058 35 I HN 0.136 8.160 8.210 0.022 0.199 0.410 36 F N -0.668 119.311 119.950 0.049 0.000 2.293 36 F HA -0.194 4.422 4.527 0.148 0.000 0.300 36 F C 2.599 178.491 175.800 0.152 0.000 1.086 36 F CA 1.803 59.880 58.000 0.127 0.000 1.375 36 F CB -0.656 38.392 39.000 0.080 0.000 1.045 36 F HN 0.498 9.035 8.300 0.576 0.109 0.516 37 S N 0.069 115.932 115.700 0.272 0.000 2.399 37 S HA -0.203 4.637 4.470 0.199 -0.251 0.231 37 S C 2.381 177.065 174.600 0.139 0.000 1.022 37 S CA 2.923 61.232 58.200 0.181 0.000 0.983 37 S CB -0.235 63.039 63.200 0.123 0.000 0.803 37 S HN 0.408 8.645 8.310 0.253 0.226 0.480 38 E N 2.485 122.757 120.200 0.120 0.000 2.409 38 E HA -0.122 4.269 4.350 0.070 0.000 0.198 38 E C 0.385 177.014 176.600 0.049 0.000 1.024 38 E CA 1.820 58.266 56.400 0.076 0.000 0.861 38 E CB -0.325 29.416 29.700 0.069 0.000 0.788 38 E HN -0.464 7.860 8.360 0.137 0.119 0.521 39 V N -4.239 115.711 119.914 0.060 0.000 3.621 39 V HA 0.124 4.223 4.120 -0.035 0.000 0.285 39 V C -1.009 175.094 176.094 0.015 0.000 1.346 39 V CA 0.437 62.730 62.300 -0.011 0.000 1.104 39 V CB 0.579 32.336 31.823 -0.110 0.000 0.913 39 V HN -0.292 7.765 8.190 0.118 0.204 0.432 40 G N -2.215 106.655 108.800 0.117 0.000 2.353 40 G HA2 -0.104 3.910 3.960 0.090 0.000 0.424 40 G HA3 -0.104 3.920 3.960 0.107 0.000 0.424 40 G C -3.552 171.498 174.900 0.250 0.000 1.320 40 G CA -0.593 44.594 45.100 0.145 0.000 0.995 40 G HN -0.411 7.751 8.290 0.133 0.207 0.580 41 P HA 0.147 4.642 4.420 0.125 0.000 0.276 41 P C -1.633 175.771 177.300 0.174 0.000 1.253 41 P CA -0.427 62.766 63.100 0.155 0.000 0.766 41 P CB 0.471 32.232 31.700 0.101 0.000 0.845 42 V N 2.100 122.022 119.914 0.015 0.000 2.406 42 V HA 0.174 3.989 4.120 -0.509 0.000 0.272 42 V C 0.046 176.062 176.094 -0.129 0.000 1.043 42 V CA -1.232 60.906 62.300 -0.271 0.000 0.915 42 V CB 1.140 32.733 31.823 -0.383 0.000 0.988 42 V HN -0.248 7.962 8.190 0.032 0.000 0.466 43 V N 8.126 127.973 119.914 -0.111 0.000 2.233 43 V HA -0.349 3.766 4.120 -0.009 0.000 0.247 43 V C 0.517 176.582 176.094 -0.048 0.000 1.050 43 V CA 3.561 65.837 62.300 -0.040 0.000 1.010 43 V CB 0.304 32.122 31.823 -0.007 0.000 0.637 43 V HN 0.148 8.260 8.190 -0.131 0.000 0.444 44 S N -5.969 109.684 115.700 -0.078 0.000 2.588 44 S HA 0.130 4.595 4.470 -0.009 0.000 0.269 44 S C -2.507 172.086 174.600 -0.011 0.000 1.157 44 S CA -0.366 57.819 58.200 -0.025 0.000 0.824 44 S CB 2.400 65.599 63.200 -0.002 0.000 1.126 44 S HN -0.220 8.011 8.310 -0.133 0.000 0.464 45 F N 1.229 121.111 119.950 -0.114 0.000 2.653 45 F HA 0.330 4.922 4.527 -0.097 -0.123 0.327 45 F C -1.867 173.880 175.800 -0.088 0.000 1.195 45 F CA -0.915 57.008 58.000 -0.129 0.000 0.993 45 F CB 2.877 41.739 39.000 -0.229 0.000 1.259 45 F HN 0.392 8.768 8.300 0.125 0.000 0.478 46 R N 5.453 126.203 120.500 0.416 0.000 2.621 46 R HA 0.727 5.303 4.340 0.053 -0.205 0.292 46 R C -1.861 174.595 176.300 0.260 0.000 0.969 46 R CA -1.921 54.294 56.100 0.192 0.000 0.887 46 R CB 4.039 34.412 30.300 0.122 0.000 1.180 46 R HN 0.704 9.268 8.270 0.491 0.000 0.450 47 L N 0.561 121.850 121.223 0.111 0.000 2.271 47 L HA 0.351 4.845 4.340 0.258 0.000 0.265 47 L C -1.073 175.883 176.870 0.142 0.000 1.013 47 L CA -1.756 53.166 54.840 0.137 0.000 0.820 47 L CB 2.206 44.267 42.059 0.003 0.000 1.352 47 L HN -0.111 8.189 8.230 0.005 -0.067 0.443 48 V N -3.661 116.262 119.914 0.015 0.000 2.432 48 V HA 0.190 4.350 4.120 0.067 0.000 0.271 48 V C -1.538 174.531 176.094 -0.041 0.000 1.046 48 V CA -0.512 61.757 62.300 -0.052 0.000 0.945 48 V CB -0.036 31.623 31.823 -0.272 0.000 0.992 48 V HN 0.143 8.256 8.190 -0.128 0.000 0.471 49 Y N 7.423 127.640 120.300 -0.138 0.000 2.326 49 Y HA 0.097 4.546 4.550 -0.170 0.000 0.329 49 Y C -1.122 174.732 175.900 -0.077 0.000 0.973 49 Y CA -0.972 57.050 58.100 -0.130 0.000 1.162 49 Y CB 2.905 41.295 38.460 -0.117 0.000 1.147 49 Y HN 0.332 8.715 8.280 0.171 0.000 0.456 50 D N 6.322 126.695 120.400 -0.045 0.000 2.342 50 D HA 0.022 4.673 4.640 0.019 0.000 0.260 50 D C 0.220 176.541 176.300 0.034 0.000 1.278 50 D CA 0.546 54.545 54.000 -0.002 0.000 0.910 50 D CB 0.363 41.150 40.800 -0.022 0.000 1.079 50 D HN 0.207 8.466 8.370 -0.184 0.000 0.496 51 R N 3.848 124.378 120.500 0.050 0.000 2.115 51 R HA -0.230 4.150 4.340 0.067 0.000 0.226 51 R C 0.933 177.254 176.300 0.034 0.000 1.100 51 R CA 2.381 58.510 56.100 0.049 0.000 0.980 51 R CB 0.112 30.435 30.300 0.039 0.000 0.875 51 R HN 0.124 8.422 8.270 0.047 0.000 0.445 52 E N -2.338 117.879 120.200 0.028 0.000 2.152 52 E HA -0.224 4.139 4.350 0.022 0.000 0.192 52 E C 0.596 177.210 176.600 0.022 0.000 0.983 52 E CA 2.258 58.672 56.400 0.023 0.000 0.818 52 E CB -0.318 29.395 29.700 0.022 0.000 0.758 52 E HN 0.058 8.421 8.360 0.028 0.014 0.467 53 T N -3.042 111.525 114.554 0.021 0.000 3.054 53 T HA 0.127 4.491 4.350 0.023 0.000 0.255 53 T C 0.289 175.002 174.700 0.022 0.000 1.035 53 T CA 0.061 62.173 62.100 0.021 0.000 0.941 53 T CB 0.475 69.355 68.868 0.020 0.000 1.026 53 T HN -0.397 7.746 8.240 0.020 0.110 0.533 54 G N 1.450 110.266 108.800 0.026 0.000 2.244 54 G HA2 -0.444 3.569 3.960 0.067 0.000 0.274 54 G HA3 -0.444 3.542 3.960 0.043 0.000 0.274 54 G C -1.088 173.817 174.900 0.009 0.000 1.002 54 G CA 0.968 46.093 45.100 0.040 0.000 0.740 54 G HN -0.082 7.978 8.290 0.029 0.247 0.516 55 K N -0.854 119.515 120.400 -0.051 0.000 2.259 55 K HA 0.469 4.690 4.320 -0.164 0.000 0.249 55 K C -2.651 173.682 176.600 -0.445 0.000 0.942 55 K CA -3.718 52.482 56.287 -0.144 0.000 0.816 55 K CB 1.821 34.360 32.500 0.066 0.000 1.155 55 K HN -0.698 7.481 8.250 -0.036 0.050 0.428 56 P HA 0.051 3.576 4.420 -1.491 0.000 0.276 56 P C -0.844 176.082 177.300 -0.623 0.000 1.230 56 P CA -0.522 61.812 63.100 -1.276 0.000 0.776 56 P CB 0.570 31.300 31.700 -1.617 0.000 0.888 57 K N 2.816 122.912 120.400 -0.507 0.000 1.991 57 K HA -0.238 4.010 4.320 -0.119 0.000 0.212 57 K C 1.196 177.708 176.600 -0.147 0.000 1.049 57 K CA 1.566 57.669 56.287 -0.307 0.000 0.932 57 K CB 0.541 32.665 32.500 -0.626 0.000 0.717 57 K HN 0.629 8.532 8.250 -0.578 0.000 0.441 58 G N -4.305 104.337 108.800 -0.263 0.000 2.738 58 G HA2 -0.167 3.840 3.960 -0.090 0.000 0.195 58 G HA3 -0.167 3.865 3.960 0.120 0.000 0.195 58 G C -2.365 172.545 174.900 0.016 0.000 1.001 58 G CA -0.264 44.813 45.100 -0.037 0.000 0.759 58 G HN -0.078 7.939 8.290 -0.454 0.000 0.494 59 Y N -1.914 118.373 120.300 -0.022 0.000 2.562 59 Y HA 1.003 5.552 4.550 -0.188 -0.112 0.343 59 Y C -2.053 173.879 175.900 0.054 0.000 1.025 59 Y CA -3.579 54.489 58.100 -0.053 0.000 1.082 59 Y CB 2.093 40.604 38.460 0.085 0.000 1.264 59 Y HN -0.764 7.111 8.280 -0.675 0.000 0.478 60 G N -2.046 106.813 108.800 0.098 0.000 2.619 60 G HA2 0.684 4.892 3.960 0.413 0.000 0.305 60 G HA3 0.684 4.762 3.960 0.197 0.000 0.305 60 G C -3.422 171.570 174.900 0.153 0.000 1.330 60 G CA -0.158 45.085 45.100 0.238 0.000 0.789 60 G HN 0.652 8.874 8.290 -0.113 0.000 0.487 61 F N -2.848 117.383 119.950 0.469 0.000 2.556 61 F HA 0.690 5.569 4.527 0.331 -0.153 0.314 61 F C -1.939 173.863 175.800 0.003 0.000 1.106 61 F CA -1.524 56.661 58.000 0.309 0.000 0.911 61 F CB 5.057 44.207 39.000 0.249 0.000 1.190 61 F HN 0.814 9.444 8.300 0.728 0.107 0.448 62 C N 3.064 122.139 119.300 -0.374 0.000 2.319 62 C HA 0.404 4.429 4.460 -0.869 -0.086 0.323 62 C C -1.794 173.016 174.990 -0.300 0.000 1.277 62 C CA -2.211 56.201 59.018 -1.010 0.000 1.517 62 C CB 2.231 28.524 27.740 -2.411 0.000 2.206 62 C HN 0.930 8.961 8.230 -0.152 0.108 0.486 63 E N 8.259 128.338 120.200 -0.202 0.000 2.134 63 E HA 0.349 4.824 4.350 0.052 -0.094 0.278 63 E C -2.040 174.500 176.600 -0.100 0.000 0.959 63 E CA -1.665 54.707 56.400 -0.046 0.000 0.783 63 E CB 2.514 32.216 29.700 0.003 0.000 1.095 63 E HN 0.407 8.646 8.360 -0.201 0.000 0.399 64 Y N 3.885 124.189 120.300 0.007 0.000 2.453 64 Y HA -0.016 4.621 4.550 0.021 -0.074 0.344 64 Y C 0.320 176.227 175.900 0.012 0.000 1.323 64 Y CA 1.339 59.448 58.100 0.014 0.000 1.526 64 Y CB 2.322 40.788 38.460 0.011 0.000 1.603 64 Y HN 0.521 8.976 8.280 0.290 0.000 0.563 65 Q N -2.078 117.871 119.800 0.247 0.000 2.350 65 Q HA -0.004 4.394 4.340 0.095 0.000 0.225 65 Q C -1.730 174.326 176.000 0.094 0.000 0.878 65 Q CA 0.162 56.041 55.803 0.126 0.000 0.935 65 Q CB 1.920 30.717 28.738 0.098 0.000 1.099 65 Q HN 0.634 9.121 8.270 0.363 0.000 0.527 66 D N -3.245 117.213 120.400 0.097 0.000 2.896 66 D HA 0.225 4.881 4.640 0.026 0.000 0.241 66 D C -0.299 175.989 176.300 -0.019 0.000 1.188 66 D CA -0.890 53.124 54.000 0.023 0.000 0.879 66 D CB 2.262 43.058 40.800 -0.007 0.000 1.553 66 D HN -0.374 8.091 8.370 0.158 0.000 0.515 67 Q N 2.847 122.637 119.800 -0.017 0.000 2.096 67 Q HA -0.462 3.870 4.340 -0.014 0.000 0.204 67 Q C 2.087 178.033 176.000 -0.091 0.000 0.982 67 Q CA 4.617 60.400 55.803 -0.034 0.000 0.850 67 Q CB 0.299 29.027 28.738 -0.016 0.000 0.901 67 Q HN 0.632 8.899 8.270 -0.005 0.000 0.422 68 E N -1.865 118.280 120.200 -0.091 0.000 2.110 68 E HA -0.269 4.020 4.350 -0.102 0.000 0.193 68 E C 1.932 178.410 176.600 -0.204 0.000 0.988 68 E CA 3.607 59.937 56.400 -0.116 0.000 0.804 68 E CB -0.593 29.057 29.700 -0.082 0.000 0.745 68 E HN 0.468 8.788 8.360 -0.065 0.001 0.458 69 T N 1.889 116.286 114.554 -0.262 0.000 2.777 69 T HA -0.304 3.818 4.350 -0.379 0.000 0.266 69 T C 1.630 175.783 174.700 -0.912 0.000 1.040 69 T CA 4.650 66.458 62.100 -0.488 0.000 1.141 69 T CB -0.619 68.022 68.868 -0.379 0.000 0.868 69 T HN -0.802 7.220 8.240 -0.185 0.107 0.444 70 A N 1.305 123.667 122.820 -0.763 0.000 1.930 70 A HA -0.148 3.515 4.320 -1.096 0.000 0.217 70 A C 2.090 179.478 177.584 -0.327 0.000 1.175 70 A CA 2.934 54.620 52.037 -0.586 0.000 0.627 70 A CB -0.835 18.134 19.000 -0.051 0.000 0.815 70 A HN -0.101 7.714 8.150 -0.435 0.073 0.443 71 L N -1.620 119.462 121.223 -0.235 0.000 2.056 71 L HA -0.382 3.892 4.340 -0.111 0.000 0.207 71 L C 2.321 179.080 176.870 -0.184 0.000 1.078 71 L CA 3.104 57.852 54.840 -0.154 0.000 0.749 71 L CB -0.090 41.907 42.059 -0.103 0.000 0.901 71 L HN 0.506 8.418 8.230 -0.222 0.184 0.433 72 S N -0.991 114.569 115.700 -0.235 0.000 2.382 72 S HA -0.394 3.985 4.470 -0.152 0.000 0.228 72 S C 2.060 176.511 174.600 -0.248 0.000 1.027 72 S CA 3.405 61.479 58.200 -0.211 0.000 0.991 72 S CB -0.158 62.918 63.200 -0.206 0.000 0.823 72 S HN 0.489 8.445 8.310 -0.270 0.193 0.469 73 A N 1.556 124.152 122.820 -0.374 0.000 1.930 73 A HA -0.299 3.799 4.320 -0.370 0.000 0.217 73 A C 1.862 179.233 177.584 -0.354 0.000 1.175 73 A CA 3.055 54.828 52.037 -0.439 0.000 0.627 73 A CB -0.795 17.823 19.000 -0.635 0.000 0.815 73 A HN 0.127 7.896 8.150 -0.485 0.090 0.443 74 M N -2.248 117.201 119.600 -0.252 0.000 2.086 74 M HA -0.360 4.035 4.480 -0.142 0.000 0.261 74 M C 1.691 177.926 176.300 -0.108 0.000 1.067 74 M CA 3.852 59.066 55.300 -0.143 0.000 1.116 74 M CB 0.051 32.604 32.600 -0.079 0.000 1.348 74 M HN -0.321 7.728 8.290 -0.248 0.092 0.407 75 R N -3.384 117.051 120.500 -0.108 0.000 2.153 75 R HA -0.180 4.126 4.340 -0.056 0.000 0.218 75 R C 2.039 178.292 176.300 -0.078 0.000 1.072 75 R CA 1.875 57.929 56.100 -0.077 0.000 0.990 75 R CB 0.354 30.613 30.300 -0.069 0.000 0.889 75 R HN -0.246 7.947 8.270 -0.127 0.000 0.452 76 N N -2.273 116.360 118.700 -0.112 0.000 2.250 76 N HA -0.225 4.473 4.740 -0.070 0.000 0.181 76 N C 0.135 175.596 175.510 -0.082 0.000 1.017 76 N CA 2.921 55.912 53.050 -0.097 0.000 0.866 76 N CB 1.139 39.550 38.487 -0.127 0.000 0.985 76 N HN 0.121 8.185 8.380 -0.151 0.226 0.429 77 L N -3.763 117.392 121.223 -0.113 0.000 2.814 77 L HA 0.010 4.328 4.340 -0.037 0.000 0.182 77 L C -0.868 175.980 176.870 -0.036 0.000 1.386 77 L CA 0.261 55.057 54.840 -0.072 0.000 1.190 77 L CB 1.090 43.083 42.059 -0.111 0.000 1.399 77 L HN -0.062 7.879 8.230 -0.157 0.196 0.685 78 N N -2.771 115.907 118.700 -0.037 0.000 2.601 78 N HA -0.434 4.518 4.740 -0.006 -0.216 0.298 78 N C 0.258 175.769 175.510 0.002 0.000 1.227 78 N CA 0.888 53.930 53.050 -0.014 0.000 0.732 78 N CB -0.744 37.733 38.487 -0.018 0.000 0.964 78 N HN -0.003 8.342 8.380 -0.058 0.000 0.549 79 G N 0.224 109.031 108.800 0.011 0.000 2.246 79 G HA2 -0.516 3.407 3.960 0.023 0.000 0.273 79 G HA3 -0.516 3.455 3.960 0.018 0.000 0.273 79 G C -0.593 174.327 174.900 0.034 0.000 1.055 79 G CA 0.410 45.522 45.100 0.021 0.000 0.851 79 G HN 0.394 8.665 8.290 0.010 0.025 0.500 80 R N 0.140 120.665 120.500 0.041 0.000 2.267 80 R HA -0.043 4.327 4.340 0.050 0.000 0.319 80 R C 0.297 176.662 176.300 0.109 0.000 1.067 80 R CA -1.015 55.122 56.100 0.062 0.000 0.936 80 R CB 0.348 30.680 30.300 0.052 0.000 1.006 80 R HN -0.753 7.539 8.270 0.036 0.000 0.452 81 E N 6.655 126.919 120.200 0.107 0.000 2.452 81 E HA -0.220 4.202 4.350 0.120 0.000 0.261 81 E C -1.040 175.703 176.600 0.239 0.000 0.987 81 E CA 2.088 58.566 56.400 0.129 0.000 0.926 81 E CB 0.300 30.047 29.700 0.078 0.000 0.934 81 E HN 0.434 8.842 8.360 0.080 0.000 0.452 82 F N 2.353 122.319 119.950 0.027 0.000 1.890 82 F HA -0.002 4.541 4.527 0.026 0.000 0.424 82 F C -0.972 174.843 175.800 0.024 0.000 0.928 82 F CA 0.712 58.730 58.000 0.030 0.000 0.930 82 F CB 0.599 39.625 39.000 0.044 0.000 1.363 82 F HN 0.032 8.458 8.300 0.209 0.000 0.452 83 S N 1.103 117.022 115.700 0.364 0.000 2.743 83 S HA 0.117 4.714 4.470 0.211 0.000 0.230 83 S C 0.188 174.838 174.600 0.084 0.000 0.950 83 S CA 0.152 58.490 58.200 0.230 0.000 0.976 83 S CB 0.212 63.551 63.200 0.232 0.000 0.779 83 S HN 0.227 8.752 8.310 0.359 0.000 0.487 84 G N -1.752 107.072 108.800 0.040 0.000 2.162 84 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.260 84 G HA3 -0.283 3.679 3.960 0.004 0.000 0.260 84 G C -0.507 174.411 174.900 0.030 0.000 0.976 84 G CA 1.047 46.155 45.100 0.014 0.000 0.655 84 G HN 0.108 8.315 8.290 0.036 0.104 0.533 85 R N -2.155 118.378 120.500 0.054 0.000 4.528 85 R HA 0.178 4.539 4.340 0.034 0.000 0.121 85 R C -1.830 174.504 176.300 0.057 0.000 0.727 85 R CA -0.462 55.666 56.100 0.047 0.000 0.977 85 R CB 2.012 32.338 30.300 0.043 0.000 1.506 85 R HN -0.262 7.997 8.270 0.081 0.060 0.428 86 A N -3.247 119.617 122.820 0.075 0.000 2.598 86 A HA 0.039 4.472 4.320 0.095 -0.057 0.302 86 A C -2.270 175.354 177.584 0.066 0.000 0.955 86 A CA -0.004 52.077 52.037 0.073 0.000 0.734 86 A CB 2.206 21.234 19.000 0.047 0.000 1.192 86 A HN -0.018 8.183 8.150 0.085 0.000 0.391 87 L N 2.210 123.474 121.223 0.068 0.000 2.315 87 L HA 0.186 4.543 4.340 0.029 0.000 0.278 87 L C -0.083 176.799 176.870 0.018 0.000 1.088 87 L CA -1.222 53.643 54.840 0.043 0.000 0.899 87 L CB -0.380 41.707 42.059 0.046 0.000 1.277 87 L HN 0.352 8.559 8.230 0.080 0.071 0.431 88 R N 5.084 125.573 120.500 -0.019 0.000 2.446 88 R HA -0.141 4.267 4.340 -0.011 -0.075 0.314 88 R C -1.608 174.651 176.300 -0.068 0.000 1.003 88 R CA 0.796 56.871 56.100 -0.041 0.000 1.018 88 R CB 0.250 30.512 30.300 -0.064 0.000 0.945 88 R HN -0.040 8.214 8.270 -0.027 0.000 0.419 89 V N 5.788 125.694 119.914 -0.013 0.000 2.444 89 V HA 0.793 5.170 4.120 -0.005 -0.259 0.294 89 V C -0.960 175.159 176.094 0.042 0.000 1.022 89 V CA -1.560 60.751 62.300 0.018 0.000 0.850 89 V CB 3.032 34.877 31.823 0.038 0.000 0.992 89 V HN 0.152 8.341 8.190 -0.001 0.000 0.426 90 D N 5.234 125.695 120.400 0.101 0.000 2.819 90 D HA 0.281 4.974 4.640 0.090 0.000 0.232 90 D C -1.065 175.351 176.300 0.194 0.000 1.160 90 D CA -2.092 51.993 54.000 0.142 0.000 0.858 90 D CB 2.969 43.882 40.800 0.189 0.000 1.610 90 D HN 0.683 9.123 8.370 0.116 0.000 0.481 91 N N 0.993 119.777 118.700 0.139 0.000 2.292 91 N HA -0.373 4.451 4.740 0.140 0.000 0.258 91 N C 1.003 176.638 175.510 0.209 0.000 1.261 91 N CA 1.750 54.886 53.050 0.144 0.000 0.845 91 N CB 0.651 39.192 38.487 0.090 0.000 1.064 91 N HN 0.089 8.528 8.380 0.099 0.000 0.471 92 A N 4.272 127.243 122.820 0.253 0.000 2.168 92 A HA -0.123 4.475 4.320 0.462 0.000 0.215 92 A C -0.535 177.147 177.584 0.164 0.000 1.152 92 A CA 2.042 54.277 52.037 0.329 0.000 0.716 92 A CB 0.045 19.285 19.000 0.400 0.000 0.794 92 A HN 0.750 8.948 8.150 0.229 0.090 0.465 93 A N -4.762 118.125 122.820 0.112 0.000 2.411 93 A HA -0.004 4.340 4.320 0.039 0.000 0.251 93 A C -0.762 176.852 177.584 0.051 0.000 1.317 93 A CA -0.822 51.251 52.037 0.059 0.000 0.904 93 A CB -0.991 18.036 19.000 0.045 0.000 0.993 93 A HN 0.068 8.240 8.150 0.119 0.049 0.504 94 S N -0.974 114.768 115.700 0.070 0.000 2.584 94 S HA -0.012 4.485 4.470 0.046 0.000 0.273 94 S C 1.137 175.752 174.600 0.026 0.000 1.311 94 S CA -0.440 57.792 58.200 0.053 0.000 1.034 94 S CB 1.339 64.585 63.200 0.077 0.000 0.939 94 S HN -0.621 7.647 8.310 0.104 0.104 0.513 95 E N 4.520 124.731 120.200 0.017 0.000 2.110 95 E HA -0.316 4.034 4.350 -0.000 0.000 0.193 95 E C 1.514 178.111 176.600 -0.005 0.000 0.988 95 E CA 3.822 60.225 56.400 0.004 0.000 0.804 95 E CB -0.102 29.601 29.700 0.005 0.000 0.745 95 E HN 0.636 9.009 8.360 0.022 0.000 0.458 96 K N -2.706 117.694 120.400 -0.000 0.000 2.186 96 K HA -0.155 4.154 4.320 -0.019 0.000 0.202 96 K C 1.399 177.968 176.600 -0.052 0.000 1.052 96 K CA 1.871 58.149 56.287 -0.015 0.000 0.965 96 K CB -0.500 32.002 32.500 0.003 0.000 0.746 96 K HN -0.215 8.037 8.250 0.013 0.007 0.457 97 N N -1.465 117.210 118.700 -0.043 0.000 2.459 97 N HA -0.203 4.594 4.740 -0.289 -0.231 0.181 97 N C 1.706 177.175 175.510 -0.068 0.000 1.046 97 N CA 2.227 55.212 53.050 -0.108 0.000 0.904 97 N CB -0.553 37.948 38.487 0.023 0.000 0.964 97 N HN 0.040 8.331 8.380 0.002 0.090 0.444 98 K N 0.678 121.051 120.400 -0.045 0.000 2.148 98 K HA -0.313 3.963 4.320 -0.073 0.000 0.204 98 K C 1.830 178.390 176.600 -0.066 0.000 1.050 98 K CA 3.505 59.759 56.287 -0.056 0.000 0.942 98 K CB -0.170 32.309 32.500 -0.035 0.000 0.724 98 K HN 0.039 8.119 8.250 -0.028 0.153 0.446 99 E N -1.333 118.831 120.200 -0.060 0.000 2.072 99 E HA -0.288 4.038 4.350 -0.040 0.000 0.191 99 E C 2.106 178.676 176.600 -0.051 0.000 0.985 99 E CA 3.025 59.395 56.400 -0.051 0.000 0.801 99 E CB -0.136 29.537 29.700 -0.046 0.000 0.750 99 E HN -0.573 7.634 8.360 -0.059 0.118 0.452 100 E N -1.092 119.062 120.200 -0.077 0.000 2.072 100 E HA -0.265 4.088 4.350 0.005 0.000 0.190 100 E C 2.656 179.270 176.600 0.023 0.000 0.982 100 E CA 2.778 59.168 56.400 -0.016 0.000 0.803 100 E CB 0.095 29.703 29.700 -0.153 0.000 0.755 100 E HN -0.649 7.551 8.360 -0.119 0.089 0.453 101 L N 0.123 121.263 121.223 -0.139 0.000 2.131 101 L HA -0.394 3.586 4.340 -0.600 0.000 0.210 101 L C 1.461 178.226 176.870 -0.175 0.000 1.092 101 L CA 2.871 57.490 54.840 -0.369 0.000 0.759 101 L CB -0.213 41.566 42.059 -0.467 0.000 0.903 101 L HN 0.290 8.447 8.230 -0.121 0.000 0.435 102 K N -2.030 118.312 120.400 -0.097 0.000 2.228 102 K HA -0.355 3.926 4.320 -0.065 0.000 0.205 102 K C 2.067 178.649 176.600 -0.030 0.000 1.045 102 K CA 2.699 58.952 56.287 -0.056 0.000 0.931 102 K CB -0.466 32.013 32.500 -0.035 0.000 0.727 102 K HN -0.147 7.944 8.250 -0.087 0.107 0.458 103 S N -1.846 113.852 115.700 -0.005 0.000 2.421 103 S HA -0.095 4.391 4.470 0.026 0.000 0.224 103 S C 0.982 175.594 174.600 0.021 0.000 1.035 103 S CA 2.423 60.644 58.200 0.035 0.000 0.953 103 S CB 0.370 63.632 63.200 0.104 0.000 0.810 103 S HN -0.493 7.666 8.310 0.000 0.151 0.497 104 L N 0.656 121.869 121.223 -0.017 0.000 2.627 104 L HA 0.111 4.457 4.340 0.009 0.000 0.233 104 L C 0.439 177.257 176.870 -0.088 0.000 1.144 104 L CA -0.674 54.139 54.840 -0.046 0.000 0.892 104 L CB 0.342 42.342 42.059 -0.098 0.000 1.039 104 L HN -0.798 7.296 8.230 -0.048 0.107 0.442 105 G N -0.282 108.471 108.800 -0.079 0.000 3.213 105 G HA2 -0.035 3.870 3.960 -0.091 0.000 0.263 105 G HA3 -0.035 3.884 3.960 -0.069 0.000 0.263 105 G C -0.328 174.547 174.900 -0.041 0.000 0.829 105 G CA 0.475 45.532 45.100 -0.072 0.000 1.983 105 G HN -0.127 7.922 8.290 -0.063 0.203 0.616 106 T N 1.951 116.484 114.554 -0.035 0.000 2.953 106 T HA -0.034 4.307 4.350 -0.016 0.000 0.247 106 T C 1.149 175.836 174.700 -0.021 0.000 1.029 106 T CA 0.357 62.444 62.100 -0.021 0.000 1.144 106 T CB 0.925 69.785 68.868 -0.013 0.000 0.870 106 T HN -0.298 7.867 8.240 -0.043 0.050 0.446 107 G N 3.791 112.575 108.800 -0.026 0.000 3.129 107 G HA2 -0.355 3.590 3.960 -0.026 0.000 0.385 107 G HA3 -0.355 3.593 3.960 -0.021 0.000 0.385 107 G C -1.579 173.312 174.900 -0.016 0.000 1.046 107 G CA -0.052 45.035 45.100 -0.023 0.000 0.933 107 G HN 0.057 8.328 8.290 -0.032 0.000 0.424 108 A N 3.604 126.415 122.820 -0.015 0.000 2.539 108 A HA 0.422 4.735 4.320 -0.011 0.000 0.296 108 A C -2.575 175.003 177.584 -0.011 0.000 1.073 108 A CA -1.634 50.396 52.037 -0.012 0.000 0.700 108 A CB 1.563 20.555 19.000 -0.012 0.000 1.296 108 A HN 0.027 8.166 8.150 -0.017 0.000 0.405 109 P HA 0.126 4.542 4.420 -0.007 0.000 0.252 109 P C -1.603 175.692 177.300 -0.007 0.000 1.727 109 P CA -0.149 62.947 63.100 -0.008 0.000 1.134 109 P CB -1.471 30.225 31.700 -0.007 0.000 1.876 110 V N 1.152 121.062 119.914 -0.006 0.000 2.604 110 V HA 0.548 4.664 4.120 -0.006 0.000 0.305 110 V C -0.619 175.474 176.094 -0.002 0.000 1.043 110 V CA -2.285 60.012 62.300 -0.005 0.000 0.888 110 V CB 2.069 33.889 31.823 -0.005 0.000 0.995 110 V HN -0.242 7.923 8.190 -0.006 0.021 0.429 111 I N 0.000 120.569 120.570 -0.002 0.000 2.984 111 I HA 0.000 4.172 4.170 0.003 0.000 0.288 111 I CA 0.000 61.301 61.300 0.001 0.000 1.566 111 I CB 0.000 38.001 38.000 0.001 0.000 1.214 111 I HN 0.000 8.208 8.210 -0.003 0.000 0.494