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 2ege_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKIM IAALDYDPGD GQMGGQGKGR LALRAGDVVM VYGPMDDQGF DATA SEQUENCE YYGELGGHRG LVPAHLLDHM SLHGH 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.000 1 G C 0.000 174.903 174.900 0.005 0.000 0.000 1 G CA 0.000 45.102 45.100 0.004 0.000 0.000 2 S N 2.300 118.004 115.700 0.005 0.000 2.438 2 S HA 0.226 4.701 4.470 0.007 0.000 0.316 2 S C -0.205 174.400 174.600 0.008 0.000 1.084 2 S CA -0.725 57.479 58.200 0.007 0.000 1.107 2 S CB 0.917 64.120 63.200 0.006 0.000 0.981 2 S HN -0.110 8.202 8.310 0.004 0.000 0.466 3 S N 5.671 121.377 115.700 0.010 0.000 2.523 3 S HA 0.131 4.607 4.470 0.011 0.000 0.275 3 S C -0.221 174.387 174.600 0.015 0.000 1.281 3 S CA 0.156 58.364 58.200 0.012 0.000 1.050 3 S CB 0.593 63.802 63.200 0.015 0.000 0.937 3 S HN 0.245 8.561 8.310 0.010 0.000 0.492 4 G N 3.067 111.876 108.800 0.015 0.000 3.354 4 G HA2 0.099 4.072 3.960 0.022 0.000 0.174 4 G HA3 0.099 4.067 3.960 0.013 0.000 0.174 4 G C -1.611 173.300 174.900 0.019 0.000 1.140 4 G CA -0.035 45.075 45.100 0.017 0.000 0.897 4 G HN -0.031 8.267 8.290 0.013 0.000 0.685 5 S N 0.260 115.967 115.700 0.011 0.000 3.706 5 S HA -0.238 4.227 4.470 -0.008 0.000 0.363 5 S C -1.034 173.575 174.600 0.016 0.000 0.999 5 S CA -0.189 58.013 58.200 0.003 0.000 1.143 5 S CB -0.410 62.791 63.200 0.001 0.000 0.902 5 S HN -0.033 8.281 8.310 0.008 0.000 0.476 6 S N 1.107 116.829 115.700 0.035 0.000 2.414 6 S HA -0.083 4.451 4.470 0.106 0.000 0.290 6 S C 0.721 175.361 174.600 0.066 0.000 1.160 6 S CA 0.171 58.424 58.200 0.089 0.000 1.069 6 S CB 0.079 63.346 63.200 0.111 0.000 1.012 6 S HN -0.262 8.066 8.310 0.030 0.000 0.510 7 G N 4.858 113.669 108.800 0.018 0.000 2.731 7 G HA2 -0.440 3.357 3.960 -0.416 0.000 0.686 7 G HA3 -0.440 3.117 3.960 -0.673 0.000 0.686 7 G C -2.617 172.097 174.900 -0.309 0.000 1.395 7 G CA -0.372 44.513 45.100 -0.357 0.000 0.870 7 G HN 0.096 8.437 8.290 0.085 0.000 0.591 8 K N -0.632 119.529 120.400 -0.398 0.000 2.258 8 K HA 0.380 4.579 4.320 -0.202 0.000 0.236 8 K C -1.035 175.392 176.600 -0.288 0.000 1.008 8 K CA -2.153 53.965 56.287 -0.282 0.000 0.869 8 K CB 3.559 35.893 32.500 -0.278 0.000 1.171 8 K HN -0.069 7.744 8.250 -0.544 0.110 0.447 9 I N 1.441 121.886 120.570 -0.208 0.000 2.439 9 I HA 0.280 4.469 4.170 -0.190 -0.134 0.285 9 I C -1.400 174.618 176.117 -0.166 0.000 1.021 9 I CA -0.670 60.528 61.300 -0.171 0.000 1.091 9 I CB 1.144 39.077 38.000 -0.111 0.000 1.242 9 I HN 0.123 8.228 8.210 -0.175 0.000 0.439 10 M N 4.844 124.339 119.600 -0.174 0.000 2.658 10 M HA 0.631 5.108 4.480 -0.166 -0.096 0.295 10 M C -1.920 174.313 176.300 -0.112 0.000 1.248 10 M CA -1.680 53.514 55.300 -0.176 0.000 0.843 10 M CB 5.303 37.748 32.600 -0.259 0.000 1.749 10 M HN 0.473 8.661 8.290 -0.170 0.000 0.464 11 I N -0.895 119.620 120.570 -0.092 0.000 2.569 11 I HA 0.374 4.712 4.170 -0.047 -0.197 0.296 11 I C -1.239 174.846 176.117 -0.053 0.000 1.028 11 I CA -2.223 59.044 61.300 -0.055 0.000 1.082 11 I CB 4.160 42.141 38.000 -0.032 0.000 1.264 11 I HN -0.127 8.020 8.210 -0.105 0.000 0.429 12 A N 5.235 128.034 122.820 -0.034 0.000 2.475 12 A HA 0.025 4.310 4.320 -0.057 0.000 0.293 12 A C -0.024 177.547 177.584 -0.022 0.000 1.252 12 A CA -0.457 51.561 52.037 -0.031 0.000 0.920 12 A CB -0.431 18.570 19.000 0.001 0.000 1.125 12 A HN 0.127 8.263 8.150 -0.023 0.000 0.528 13 A N 5.916 128.715 122.820 -0.035 0.000 2.076 13 A HA -0.187 4.128 4.320 -0.009 0.000 0.220 13 A C -0.568 177.012 177.584 -0.006 0.000 1.160 13 A CA 2.434 54.460 52.037 -0.017 0.000 0.653 13 A CB 0.221 19.210 19.000 -0.018 0.000 0.801 13 A HN 0.555 8.672 8.150 -0.055 0.000 0.455 14 L N -5.758 115.460 121.223 -0.008 0.000 2.359 14 L HA 0.193 4.545 4.340 0.020 0.000 0.256 14 L C -2.019 174.878 176.870 0.045 0.000 1.026 14 L CA -2.390 52.460 54.840 0.017 0.000 0.828 14 L CB 4.317 46.386 42.059 0.018 0.000 1.406 14 L HN -0.813 7.354 8.230 -0.026 0.047 0.413 15 D N -0.958 119.480 120.400 0.062 0.000 2.374 15 D HA -0.112 4.721 4.640 0.075 -0.148 0.240 15 D C -1.273 175.116 176.300 0.148 0.000 1.229 15 D CA -0.340 53.709 54.000 0.080 0.000 0.895 15 D CB -0.642 40.188 40.800 0.050 0.000 1.046 15 D HN 0.011 8.413 8.370 0.053 0.000 0.498 16 Y N 4.324 124.626 120.300 0.003 0.000 2.383 16 Y HA -0.053 4.512 4.550 0.026 0.000 0.344 16 Y C -2.037 173.878 175.900 0.025 0.000 0.986 16 Y CA -0.517 57.593 58.100 0.018 0.000 1.175 16 Y CB 1.156 39.625 38.460 0.014 0.000 1.152 16 Y HN -0.153 8.161 8.280 0.214 0.095 0.511 17 D N 8.440 128.682 120.400 -0.263 0.000 2.551 17 D HA 0.431 4.911 4.640 -0.265 0.000 0.294 17 D C -0.925 175.112 176.300 -0.439 0.000 1.201 17 D CA -4.079 49.745 54.000 -0.292 0.000 0.941 17 D CB 0.475 41.206 40.800 -0.115 0.000 0.995 17 D HN 0.196 8.507 8.370 -0.098 0.000 0.502 18 P HA 0.007 4.167 4.420 -0.435 0.000 0.230 18 P C 0.753 177.914 177.300 -0.230 0.000 1.158 18 P CA 0.563 63.346 63.100 -0.529 0.000 0.769 18 P CB 0.545 31.907 31.700 -0.563 0.000 0.807 19 G N -2.212 106.469 108.800 -0.199 0.000 2.485 19 G HA2 -0.318 3.578 3.960 -0.107 0.000 0.221 19 G HA3 -0.318 3.575 3.960 -0.111 0.000 0.221 19 G C -0.431 174.417 174.900 -0.086 0.000 1.115 19 G CA 0.797 45.825 45.100 -0.120 0.000 0.751 19 G HN 0.190 8.273 8.290 -0.240 0.063 0.567 20 D N 1.462 121.811 120.400 -0.086 0.000 2.453 20 D HA -0.061 4.554 4.640 -0.042 0.000 0.223 20 D C 0.004 176.283 176.300 -0.036 0.000 1.183 20 D CA -0.319 53.651 54.000 -0.051 0.000 0.933 20 D CB -0.809 39.967 40.800 -0.040 0.000 1.038 20 D HN -0.937 7.329 8.370 -0.115 0.035 0.513 21 G N 6.493 115.276 108.800 -0.029 0.000 2.270 21 G HA2 -0.341 3.611 3.960 -0.013 0.000 0.224 21 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.224 21 G C -0.288 174.601 174.900 -0.017 0.000 1.079 21 G CA -0.332 44.758 45.100 -0.016 0.000 0.807 21 G HN -0.133 8.138 8.290 -0.032 0.000 0.492 22 Q N -0.577 119.205 119.800 -0.031 0.000 2.700 22 Q HA -0.222 4.096 4.340 -0.037 0.000 0.232 22 Q C 0.979 176.964 176.000 -0.025 0.000 1.110 22 Q CA 0.042 55.825 55.803 -0.034 0.000 1.026 22 Q CB 0.706 29.420 28.738 -0.041 0.000 1.311 22 Q HN -0.128 8.121 8.270 -0.036 0.000 0.583 23 M N -2.286 117.294 119.600 -0.033 0.000 2.150 23 M HA -0.101 4.361 4.480 -0.029 0.000 0.278 23 M C 0.285 176.570 176.300 -0.025 0.000 1.213 23 M CA 0.962 56.241 55.300 -0.035 0.000 1.147 23 M CB 0.135 32.701 32.600 -0.057 0.000 1.371 23 M HN -0.139 8.126 8.290 -0.041 0.000 0.444 24 G N -0.684 108.103 108.800 -0.023 0.000 2.551 24 G HA2 -0.051 3.900 3.960 -0.014 0.000 0.214 24 G HA3 -0.051 3.900 3.960 -0.015 0.000 0.214 24 G C -0.546 174.344 174.900 -0.017 0.000 1.250 24 G CA -0.040 45.050 45.100 -0.017 0.000 0.825 24 G HN 0.394 8.668 8.290 -0.025 0.000 0.549 25 G N -3.028 105.761 108.800 -0.018 0.000 2.664 25 G HA2 -0.068 3.883 3.960 -0.015 0.000 0.303 25 G HA3 -0.068 3.884 3.960 -0.012 0.000 0.303 25 G C -1.473 173.416 174.900 -0.017 0.000 1.243 25 G CA -0.253 44.837 45.100 -0.015 0.000 0.826 25 G HN -0.548 7.730 8.290 -0.020 0.000 0.498 26 Q N -1.377 118.415 119.800 -0.013 0.000 2.475 26 Q HA -0.226 4.107 4.340 -0.012 0.000 0.280 26 Q C -0.537 175.453 176.000 -0.017 0.000 1.234 26 Q CA 0.274 56.069 55.803 -0.014 0.000 0.873 26 Q CB -1.777 26.951 28.738 -0.015 0.000 1.256 26 Q HN 0.267 8.531 8.270 -0.011 0.000 0.475 27 G N -1.954 106.837 108.800 -0.014 0.000 2.591 27 G HA2 -0.059 3.895 3.960 -0.009 0.000 0.104 27 G HA3 -0.059 3.889 3.960 -0.020 0.000 0.104 27 G C -1.901 172.998 174.900 -0.003 0.000 1.097 27 G CA 0.120 45.213 45.100 -0.012 0.000 1.076 27 G HN 0.184 8.458 8.290 -0.011 0.010 0.485 28 K N 0.888 121.287 120.400 -0.002 0.000 2.542 28 K HA 0.275 4.597 4.320 0.004 0.000 0.259 28 K C -0.303 176.294 176.600 -0.005 0.000 0.932 28 K CA -0.563 55.729 56.287 0.009 0.000 0.820 28 K CB 2.462 34.986 32.500 0.040 0.000 1.345 28 K HN 0.023 8.267 8.250 -0.011 0.000 0.432 29 G N 0.405 109.199 108.800 -0.011 0.000 2.750 29 G HA2 -0.132 3.802 3.960 -0.044 0.000 0.250 29 G HA3 -0.132 3.811 3.960 -0.028 0.000 0.250 29 G C -0.333 174.565 174.900 -0.004 0.000 1.230 29 G CA -0.594 44.491 45.100 -0.025 0.000 0.883 29 G HN 0.190 8.475 8.290 -0.008 0.000 0.573 30 R N -2.219 118.282 120.500 0.002 0.000 2.580 30 R HA 0.049 4.525 4.340 0.094 -0.080 0.267 30 R C -0.142 176.203 176.300 0.076 0.000 1.125 30 R CA 0.156 56.306 56.100 0.084 0.000 1.188 30 R CB 1.418 31.851 30.300 0.221 0.000 1.155 30 R HN 0.022 8.281 8.270 -0.018 0.000 0.586 31 L N -0.220 121.090 121.223 0.145 0.000 2.309 31 L HA 0.134 4.493 4.340 0.031 0.000 0.282 31 L C -0.725 176.197 176.870 0.087 0.000 1.036 31 L CA -1.166 53.730 54.840 0.093 0.000 0.806 31 L CB 1.267 43.396 42.059 0.116 0.000 1.220 31 L HN -0.384 7.984 8.230 0.230 0.000 0.429 32 A N 3.019 125.836 122.820 -0.004 0.000 2.347 32 A HA 0.076 4.482 4.320 -0.095 -0.143 0.287 32 A C -0.898 176.713 177.584 0.044 0.000 1.199 32 A CA -0.445 51.572 52.037 -0.034 0.000 0.851 32 A CB 0.214 19.163 19.000 -0.085 0.000 1.118 32 A HN 0.099 8.232 8.150 -0.028 0.000 0.525 33 L N 3.316 124.606 121.223 0.111 0.000 2.352 33 L HA 0.235 4.615 4.340 0.067 0.000 0.269 33 L C -0.606 176.308 176.870 0.073 0.000 1.034 33 L CA -1.077 53.822 54.840 0.097 0.000 0.806 33 L CB 2.247 44.377 42.059 0.117 0.000 1.244 33 L HN -0.218 8.119 8.230 0.179 0.000 0.447 34 R N 0.038 120.566 120.500 0.045 0.000 2.803 34 R HA 0.212 4.576 4.340 0.040 0.000 0.276 34 R C -1.672 174.643 176.300 0.025 0.000 0.978 34 R CA -2.123 53.997 56.100 0.033 0.000 0.939 34 R CB 3.643 33.956 30.300 0.022 0.000 1.179 34 R HN -0.548 7.893 8.270 0.038 -0.148 0.472 35 A N 3.249 126.083 122.820 0.022 0.000 2.512 35 A HA -0.212 4.350 4.320 0.013 -0.234 0.278 35 A C 0.580 178.170 177.584 0.009 0.000 1.128 35 A CA 1.175 53.220 52.037 0.015 0.000 0.818 35 A CB -1.204 17.805 19.000 0.015 0.000 1.044 35 A HN 0.457 8.623 8.150 0.026 0.000 0.526 36 G N 4.443 113.246 108.800 0.004 0.000 2.141 36 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.195 36 G HA3 -0.383 3.579 3.960 0.003 0.000 0.195 36 G C -1.289 173.611 174.900 0.000 0.000 1.012 36 G CA -0.422 44.679 45.100 0.001 0.000 0.696 36 G HN 0.294 8.585 8.290 0.002 0.000 0.508 37 D N 1.193 121.594 120.400 0.001 0.000 2.428 37 D HA 0.169 4.810 4.640 0.003 0.000 0.221 37 D C -0.711 175.584 176.300 -0.009 0.000 1.123 37 D CA -1.083 52.918 54.000 0.002 0.000 0.869 37 D CB 0.697 41.505 40.800 0.013 0.000 1.032 37 D HN -0.235 8.137 8.370 0.002 0.000 0.506 38 V N 5.161 125.067 119.914 -0.013 0.000 2.393 38 V HA -0.143 4.122 4.120 -0.037 -0.167 0.257 38 V C -0.348 175.726 176.094 -0.033 0.000 1.040 38 V CA 0.047 62.330 62.300 -0.027 0.000 1.097 38 V CB -0.697 31.112 31.823 -0.023 0.000 1.101 38 V HN 0.218 8.403 8.190 -0.008 0.000 0.479 39 V N 7.843 127.729 119.914 -0.047 0.000 2.612 39 V HA 0.230 4.330 4.120 -0.032 0.000 0.301 39 V C -2.222 173.811 176.094 -0.102 0.000 1.046 39 V CA -2.869 59.401 62.300 -0.050 0.000 0.946 39 V CB 3.262 35.069 31.823 -0.026 0.000 1.003 39 V HN 0.724 8.881 8.190 -0.054 0.000 0.459 40 M N 8.582 128.113 119.600 -0.114 0.000 2.129 40 M HA 0.659 5.164 4.480 -0.259 -0.180 0.348 40 M C -1.549 174.558 176.300 -0.321 0.000 1.116 40 M CA -0.817 54.343 55.300 -0.233 0.000 1.022 40 M CB 1.598 34.075 32.600 -0.206 0.000 1.599 40 M HN -0.161 8.089 8.290 -0.068 0.000 0.449 41 V N 1.261 120.907 119.914 -0.448 0.000 3.193 41 V HA 0.661 4.812 4.120 -0.162 -0.128 0.320 41 V C -1.582 174.120 176.094 -0.654 0.000 1.112 41 V CA -3.601 58.477 62.300 -0.370 0.000 1.026 41 V CB 2.211 33.841 31.823 -0.321 0.000 1.128 41 V HN 0.206 8.130 8.190 -0.442 0.000 0.452 42 Y N -1.663 118.638 120.300 0.002 0.000 2.479 42 Y HA 0.189 4.746 4.550 0.011 0.000 0.338 42 Y C -0.212 175.769 175.900 0.135 0.000 1.055 42 Y CA -0.548 57.591 58.100 0.064 0.000 1.023 42 Y CB 3.520 42.052 38.460 0.119 0.000 1.287 42 Y HN -0.122 8.258 8.280 0.167 0.000 0.447 43 G N 2.202 111.140 108.800 0.229 0.000 2.907 43 G HA2 -0.372 3.678 3.960 0.151 0.000 0.242 43 G HA3 -0.372 3.720 3.960 0.220 0.000 0.242 43 G C -2.009 173.032 174.900 0.235 0.000 1.448 43 G CA -0.929 44.291 45.100 0.200 0.000 0.911 43 G HN 0.140 8.545 8.290 0.191 0.000 0.553 44 P HA 0.092 4.798 4.420 0.476 0.000 0.288 44 P C -0.469 177.072 177.300 0.402 0.000 1.291 44 P CA -0.406 62.902 63.100 0.348 0.000 0.766 44 P CB 0.642 32.459 31.700 0.194 0.000 1.242 45 M N -3.584 116.123 119.600 0.177 0.000 2.705 45 M HA 0.263 4.888 4.480 0.056 -0.112 0.272 45 M C -0.407 175.897 176.300 0.007 0.000 1.172 45 M CA -0.961 54.290 55.300 -0.082 0.000 0.901 45 M CB 1.886 34.121 32.600 -0.610 0.000 1.516 45 M HN -0.262 8.119 8.290 0.151 0.000 0.530 46 D N -1.866 118.544 120.400 0.017 0.000 2.549 46 D HA 0.158 4.820 4.640 0.038 0.000 0.270 46 D C 0.158 176.477 176.300 0.030 0.000 1.181 46 D CA -1.174 52.853 54.000 0.044 0.000 1.070 46 D CB 1.020 41.866 40.800 0.076 0.000 1.154 46 D HN -0.208 8.245 8.370 0.013 -0.076 0.602 47 D N -2.667 117.754 120.400 0.036 0.000 2.149 47 D HA -0.275 4.373 4.640 0.013 0.000 0.198 47 D C 0.726 177.051 176.300 0.042 0.000 0.990 47 D CA 2.793 56.809 54.000 0.027 0.000 0.839 47 D CB -0.065 40.749 40.800 0.023 0.000 0.948 47 D HN 0.040 8.431 8.370 0.035 0.000 0.460 48 Q N -2.809 117.050 119.800 0.098 0.000 2.230 48 Q HA -0.112 4.294 4.340 0.110 0.000 0.202 48 Q C 0.663 176.736 176.000 0.122 0.000 0.963 48 Q CA 0.325 56.231 55.803 0.172 0.000 0.866 48 Q CB 0.558 29.488 28.738 0.320 0.000 0.931 48 Q HN -0.202 8.192 8.270 0.105 -0.061 0.452 49 G N -1.867 106.965 108.800 0.054 0.000 2.215 49 G HA2 -0.348 3.554 3.960 -0.188 0.000 0.198 49 G HA3 -0.348 3.494 3.960 -0.198 0.000 0.198 49 G C -1.986 172.720 174.900 -0.323 0.000 1.047 49 G CA -0.262 44.743 45.100 -0.159 0.000 0.747 49 G HN -0.210 8.156 8.290 0.087 -0.024 0.495 50 F N -1.479 118.387 119.950 -0.141 0.000 2.469 50 F HA 0.706 5.316 4.527 -0.084 -0.133 0.332 50 F C -0.710 175.038 175.800 -0.087 0.000 1.103 50 F CA -0.720 57.231 58.000 -0.082 0.000 0.979 50 F CB 2.913 41.931 39.000 0.031 0.000 1.137 50 F HN -0.245 8.562 8.300 0.206 -0.383 0.463 51 Y N 1.335 121.773 120.300 0.231 0.000 2.374 51 Y HA 0.091 4.758 4.550 0.195 0.000 0.322 51 Y C -0.900 175.176 175.900 0.294 0.000 1.275 51 Y CA -1.147 57.073 58.100 0.200 0.000 1.307 51 Y CB 2.568 41.083 38.460 0.091 0.000 1.282 51 Y HN 0.884 9.197 8.280 0.214 0.095 0.509 52 Y N 2.693 123.205 120.300 0.353 0.000 2.593 52 Y HA 0.292 4.981 4.550 0.233 0.000 0.331 52 Y C -1.780 174.285 175.900 0.276 0.000 0.986 52 Y CA -1.133 57.124 58.100 0.263 0.000 1.262 52 Y CB 0.472 39.068 38.460 0.226 0.000 1.098 52 Y HN 0.499 9.144 8.280 0.608 0.000 0.506 53 G N 5.465 114.244 108.800 -0.035 0.000 3.022 53 G HA2 0.693 4.699 3.960 0.003 0.000 0.284 53 G HA3 0.693 4.687 3.960 -0.016 -0.043 0.284 53 G C -3.250 171.591 174.900 -0.099 0.000 1.375 53 G CA -1.071 43.992 45.100 -0.061 0.000 0.902 53 G HN -0.049 8.278 8.290 0.063 0.000 0.538 54 E N -2.149 118.036 120.200 -0.025 0.000 2.321 54 E HA 0.643 5.154 4.350 0.015 -0.152 0.278 54 E C -2.385 174.230 176.600 0.025 0.000 0.902 54 E CA -1.192 55.207 56.400 -0.001 0.000 0.758 54 E CB 4.322 34.008 29.700 -0.023 0.000 1.213 54 E HN -0.051 8.307 8.360 -0.004 0.000 0.426 55 L N 5.753 127.008 121.223 0.053 0.000 2.415 55 L HA 0.343 4.700 4.340 0.030 0.000 0.268 55 L C -0.560 176.359 176.870 0.082 0.000 0.984 55 L CA 0.201 55.072 54.840 0.051 0.000 0.853 55 L CB 1.588 43.675 42.059 0.047 0.000 1.215 55 L HN -0.341 7.937 8.230 0.080 0.000 0.419 56 G N 4.759 113.592 108.800 0.054 0.000 2.140 56 G HA2 -0.175 3.806 3.960 0.035 0.000 0.211 56 G HA3 -0.175 3.856 3.960 0.118 0.000 0.211 56 G C 0.147 175.046 174.900 -0.002 0.000 1.013 56 G CA -0.693 44.446 45.100 0.064 0.000 0.705 56 G HN 0.050 8.357 8.290 0.029 0.000 0.508 57 G N -2.134 106.627 108.800 -0.064 0.000 2.147 57 G HA2 -0.316 3.688 3.960 -0.124 0.000 0.244 57 G HA3 -0.316 3.497 3.960 -0.245 0.000 0.244 57 G C -1.282 173.401 174.900 -0.361 0.000 1.005 57 G CA -0.184 44.800 45.100 -0.194 0.000 0.713 57 G HN 0.121 8.398 8.290 -0.021 0.000 0.515 58 H N -0.955 118.114 119.070 -0.001 0.000 2.727 58 H HA 0.227 4.785 4.556 0.004 0.000 0.330 58 H C -1.548 173.777 175.328 -0.006 0.000 0.986 58 H CA -1.059 54.990 56.048 0.002 0.000 1.251 58 H CB 1.399 31.165 29.762 0.007 0.000 1.493 58 H HN -0.183 8.090 8.280 0.049 0.037 0.515 59 R N 3.501 124.053 120.500 0.088 0.000 2.528 59 R HA 0.273 4.741 4.340 -0.050 -0.158 0.271 59 R C -0.347 176.006 176.300 0.088 0.000 1.056 59 R CA -0.176 55.930 56.100 0.011 0.000 1.117 59 R CB 1.816 32.094 30.300 -0.037 0.000 1.085 59 R HN 0.434 8.756 8.270 0.086 0.000 0.530 60 G N -2.323 106.529 108.800 0.086 0.000 2.320 60 G HA2 0.092 4.198 3.960 0.243 0.000 0.297 60 G HA3 0.092 4.138 3.960 0.143 0.000 0.297 60 G C -3.082 171.966 174.900 0.246 0.000 1.344 60 G CA -0.074 45.138 45.100 0.186 0.000 0.851 60 G HN -0.017 8.240 8.290 -0.055 0.000 0.567 61 L N 0.713 122.082 121.223 0.242 0.000 2.319 61 L HA 0.678 5.463 4.340 0.386 -0.213 0.280 61 L C 0.329 177.435 176.870 0.394 0.000 1.099 61 L CA -0.314 54.706 54.840 0.300 0.000 0.828 61 L CB 0.710 42.841 42.059 0.120 0.000 1.150 61 L HN 0.148 8.481 8.230 0.172 0.000 0.442 62 V N -2.318 117.868 119.914 0.453 0.000 2.881 62 V HA 0.652 5.035 4.120 0.440 0.000 0.316 62 V C -2.141 174.121 176.094 0.280 0.000 1.070 62 V CA -4.347 58.186 62.300 0.389 0.000 0.976 62 V CB 1.172 33.127 31.823 0.221 0.000 1.038 62 V HN 0.975 9.312 8.190 0.430 0.111 0.446 63 P HA 0.056 3.852 4.420 -1.040 0.000 0.271 63 P C -1.011 176.048 177.300 -0.403 0.000 1.226 63 P CA -0.115 62.625 63.100 -0.600 0.000 0.765 63 P CB -0.093 31.018 31.700 -0.982 0.000 0.835 64 A N 3.756 126.365 122.820 -0.351 0.000 2.302 64 A HA -0.133 4.244 4.320 0.094 0.000 0.219 64 A C -0.563 176.993 177.584 -0.047 0.000 1.243 64 A CA 1.461 53.415 52.037 -0.139 0.000 0.856 64 A CB -0.277 18.452 19.000 -0.453 0.000 0.893 64 A HN 0.124 7.974 8.150 -0.499 0.000 0.491 65 H N -5.888 113.061 119.070 -0.201 0.000 2.927 65 H HA -0.050 4.465 4.556 -0.069 0.000 0.255 65 H C -0.209 175.055 175.328 -0.107 0.000 0.974 65 H CA 0.358 56.325 56.048 -0.135 0.000 1.199 65 H CB 0.024 29.680 29.762 -0.176 0.000 1.447 65 H HN -0.221 7.617 8.280 -0.574 0.098 0.467 66 L N -0.520 120.299 121.223 -0.674 0.000 2.270 66 L HA -0.019 4.172 4.340 -0.249 0.000 0.210 66 L C 0.130 176.878 176.870 -0.204 0.000 1.104 66 L CA 0.990 55.586 54.840 -0.406 0.000 0.804 66 L CB 0.447 42.192 42.059 -0.523 0.000 0.937 66 L HN -0.396 7.153 8.230 -1.134 0.000 0.450 67 L N -3.233 117.873 121.223 -0.194 0.000 2.474 67 L HA -0.109 4.342 4.340 -0.112 -0.178 0.259 67 L C -0.079 176.733 176.870 -0.098 0.000 1.232 67 L CA 0.642 55.403 54.840 -0.131 0.000 0.821 67 L CB 0.475 42.451 42.059 -0.138 0.000 1.108 67 L HN -0.976 7.100 8.230 -0.255 0.000 0.495 68 D N -1.380 118.956 120.400 -0.107 0.000 2.896 68 D HA 0.240 4.910 4.640 0.050 0.000 0.241 68 D C -1.217 175.031 176.300 -0.087 0.000 1.188 68 D CA -1.655 52.324 54.000 -0.034 0.000 0.879 68 D CB 4.047 44.849 40.800 0.003 0.000 1.553 68 D HN 0.039 8.334 8.370 -0.124 0.000 0.515 69 H N 5.066 124.123 119.070 -0.021 0.000 3.089 69 H HA 0.046 4.576 4.556 -0.045 0.000 0.262 69 H C 0.274 175.588 175.328 -0.024 0.000 1.160 69 H CA 0.447 56.478 56.048 -0.029 0.000 1.482 69 H CB -1.068 28.680 29.762 -0.023 0.000 1.511 69 H HN 0.350 8.859 8.280 0.381 0.000 0.483 70 M N 6.403 126.026 119.600 0.039 0.000 2.228 70 M HA -0.216 4.285 4.480 0.035 0.000 0.303 70 M C 0.381 176.704 176.300 0.038 0.000 1.099 70 M CA 1.448 56.767 55.300 0.031 0.000 1.171 70 M CB 0.698 33.303 32.600 0.009 0.000 1.412 70 M HN 0.385 8.665 8.290 -0.017 0.000 0.447 71 S N -0.120 115.599 115.700 0.032 0.000 2.726 71 S HA 0.318 4.794 4.470 0.009 0.000 0.308 71 S C -1.573 173.022 174.600 -0.009 0.000 1.115 71 S CA -0.742 57.467 58.200 0.015 0.000 0.965 71 S CB 1.310 64.522 63.200 0.020 0.000 1.145 71 S HN -0.098 8.238 8.310 0.043 0.000 0.532 72 L N 2.789 123.986 121.223 -0.042 0.000 2.261 72 L HA 0.198 4.418 4.340 -0.201 0.000 0.289 72 L C -0.607 176.207 176.870 -0.092 0.000 1.059 72 L CA -0.070 54.697 54.840 -0.123 0.000 0.816 72 L CB 0.418 42.411 42.059 -0.110 0.000 1.191 72 L HN -0.015 8.198 8.230 -0.030 0.000 0.431 73 H N 4.355 123.436 119.070 0.018 0.000 2.546 73 H HA 0.119 4.673 4.556 -0.004 0.000 0.365 73 H C -0.302 175.046 175.328 0.034 0.000 1.220 73 H CA -0.720 55.343 56.048 0.025 0.000 1.386 73 H CB 0.745 30.550 29.762 0.073 0.000 1.510 73 H HN 0.140 8.121 8.280 -0.497 0.000 0.591 74 G N -0.738 108.192 108.800 0.217 0.000 2.733 74 G HA2 0.346 4.473 3.960 0.278 0.000 0.297 74 G HA3 0.346 4.341 3.960 0.058 0.000 0.297 74 G C -2.235 172.659 174.900 -0.009 0.000 1.452 74 G CA -0.329 44.864 45.100 0.155 0.000 0.940 74 G HN 0.547 8.909 8.290 0.121 0.000 0.547 75 H N 0.000 119.115 119.070 0.075 0.000 2.539 75 H HA 0.000 4.576 4.556 0.033 0.000 0.296 75 H CA 0.000 56.072 56.048 0.040 0.000 1.023 75 H CB 0.000 29.778 29.762 0.026 0.000 1.292 75 H HN 0.000 8.445 8.280 0.274 0.000 0.496