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 1f03_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EAVLRAQAGG DATA SEQUENCE DATANFEAVG HSTDARELSK TFIIGELHPD DR 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 3 A HA 0.000 4.290 4.320 -0.050 0.000 0.244 3 A C 0.000 177.521 177.584 -0.104 0.000 1.274 3 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 3 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 4 V N 0.522 120.346 119.914 -0.151 0.000 3.096 4 V HA -0.035 3.934 4.120 -0.252 0.000 0.306 4 V C -1.253 174.645 176.094 -0.325 0.000 1.088 4 V CA 0.139 62.273 62.300 -0.276 0.000 1.129 4 V CB 0.958 32.562 31.823 -0.365 0.000 1.014 4 V HN 0.146 8.262 8.190 -0.123 0.000 0.486 5 K N 6.394 126.506 120.400 -0.481 0.000 2.498 5 K HA 0.289 4.420 4.320 -0.315 0.000 0.254 5 K C -2.094 173.973 176.600 -0.888 0.000 0.933 5 K CA -0.120 55.864 56.287 -0.505 0.000 0.806 5 K CB 3.231 35.531 32.500 -0.334 0.000 1.301 5 K HN 0.053 7.981 8.250 -0.537 0.000 0.432 6 Y N 1.016 121.006 120.300 -0.517 0.000 2.453 6 Y HA 0.725 5.154 4.550 -0.477 -0.165 0.326 6 Y C 0.296 175.875 175.900 -0.535 0.000 1.186 6 Y CA -2.061 55.765 58.100 -0.457 0.000 1.200 6 Y CB 2.171 40.502 38.460 -0.215 0.000 1.247 6 Y HN 0.113 8.360 8.280 -0.056 0.000 0.482 7 Y N -1.761 118.700 120.300 0.268 0.000 2.425 7 Y HA 0.284 4.951 4.550 0.194 0.000 0.344 7 Y C -0.203 175.811 175.900 0.190 0.000 0.969 7 Y CA -1.570 56.655 58.100 0.207 0.000 1.052 7 Y CB 2.919 41.493 38.460 0.189 0.000 1.215 7 Y HN 0.878 9.251 8.280 0.155 0.000 0.451 8 T N 0.193 114.882 114.554 0.226 0.000 2.868 8 T HA 0.010 4.447 4.350 0.144 0.000 0.292 8 T C 1.025 175.810 174.700 0.141 0.000 1.028 8 T CA -0.993 61.172 62.100 0.108 0.000 1.059 8 T CB 2.002 70.839 68.868 -0.052 0.000 0.991 8 T HN 0.303 8.663 8.240 0.201 0.000 0.531 9 L N 2.099 123.386 121.223 0.107 0.000 2.043 9 L HA -0.436 3.977 4.340 0.122 0.000 0.212 9 L C 1.900 178.816 176.870 0.077 0.000 1.075 9 L CA 4.417 59.316 54.840 0.097 0.000 0.752 9 L CB -0.201 41.902 42.059 0.074 0.000 0.891 9 L HN 0.769 9.054 8.230 0.091 0.000 0.432 10 E N -0.369 119.861 120.200 0.050 0.000 2.012 10 E HA -0.451 3.917 4.350 0.029 0.000 0.197 10 E C 1.942 178.565 176.600 0.038 0.000 1.007 10 E CA 2.945 59.365 56.400 0.032 0.000 0.816 10 E CB -0.567 29.140 29.700 0.010 0.000 0.762 10 E HN 0.275 8.654 8.360 0.040 0.005 0.451 11 E N -0.976 119.253 120.200 0.049 0.000 2.070 11 E HA -0.308 4.050 4.350 0.014 0.000 0.197 11 E C 2.626 179.216 176.600 -0.018 0.000 1.004 11 E CA 2.951 59.371 56.400 0.034 0.000 0.805 11 E CB -0.304 29.461 29.700 0.107 0.000 0.744 11 E HN -0.156 8.235 8.360 0.051 0.000 0.451 12 I N -1.148 119.475 120.570 0.088 0.000 2.226 12 I HA -0.567 3.687 4.170 0.139 0.000 0.245 12 I C 2.289 178.459 176.117 0.087 0.000 1.100 12 I CA 3.901 65.286 61.300 0.141 0.000 1.374 12 I CB -0.236 37.904 38.000 0.234 0.000 1.057 12 I HN 0.080 8.377 8.210 0.145 0.000 0.413 13 Q N 0.393 120.236 119.800 0.072 0.000 2.077 13 Q HA -0.336 4.205 4.340 0.059 -0.165 0.206 13 Q C 2.638 178.655 176.000 0.028 0.000 0.989 13 Q CA 2.701 58.534 55.803 0.050 0.000 0.853 13 Q CB -0.503 28.257 28.738 0.038 0.000 0.907 13 Q HN 0.287 8.414 8.270 0.074 0.188 0.418 14 K N -3.412 117.002 120.400 0.023 0.000 2.360 14 K HA -0.233 4.063 4.320 -0.041 0.000 0.201 14 K C 1.752 178.302 176.600 -0.084 0.000 1.046 14 K CA 1.821 58.098 56.287 -0.017 0.000 0.940 14 K CB -0.066 32.425 32.500 -0.015 0.000 0.748 14 K HN -0.432 7.836 8.250 0.030 0.000 0.465 15 H N 0.380 119.274 119.070 -0.293 0.000 2.508 15 H HA 0.265 4.617 4.556 -0.377 -0.022 0.224 15 H C -1.492 173.747 175.328 -0.148 0.000 1.723 15 H CA -0.920 54.894 56.048 -0.390 0.000 1.251 15 H CB -1.677 27.504 29.762 -0.967 0.000 1.627 15 H HN -0.122 7.981 8.280 0.064 0.215 0.543 16 N N -0.669 118.020 118.700 -0.018 0.000 2.159 16 N HA 0.038 4.806 4.740 0.047 0.000 0.217 16 N C -0.926 174.578 175.510 -0.011 0.000 1.223 16 N CA -0.577 52.480 53.050 0.011 0.000 0.896 16 N CB 1.953 40.450 38.487 0.017 0.000 1.064 16 N HN -0.459 7.819 8.380 -0.069 0.060 0.518 17 N N -1.430 117.241 118.700 -0.049 0.000 2.416 17 N HA 0.123 4.849 4.740 -0.025 0.000 0.276 17 N C -0.259 175.215 175.510 -0.060 0.000 1.261 17 N CA -1.215 51.808 53.050 -0.046 0.000 0.790 17 N CB 2.291 40.748 38.487 -0.050 0.000 1.554 17 N HN -0.823 7.504 8.380 -0.088 0.000 0.481 18 S N -0.717 114.959 115.700 -0.041 0.000 2.853 18 S HA -0.320 4.136 4.470 -0.023 0.000 0.317 18 S C -0.126 174.450 174.600 -0.040 0.000 1.307 18 S CA 2.546 60.724 58.200 -0.037 0.000 1.101 18 S CB -0.681 62.492 63.200 -0.044 0.000 1.242 18 S HN 0.577 8.869 8.310 -0.031 0.000 0.741 19 K N -3.116 117.254 120.400 -0.049 0.000 2.963 19 K HA 0.023 4.326 4.320 -0.028 0.000 0.194 19 K C -1.422 175.151 176.600 -0.044 0.000 2.210 19 K CA 0.633 56.886 56.287 -0.056 0.000 1.462 19 K CB 2.194 34.630 32.500 -0.107 0.000 2.492 19 K HN 0.018 8.124 8.250 -0.055 0.111 0.563 20 S N 0.860 116.506 115.700 -0.091 0.000 2.745 20 S HA 0.360 4.882 4.470 0.088 0.000 0.283 20 S C -1.645 172.974 174.600 0.032 0.000 1.170 20 S CA -0.242 57.930 58.200 -0.047 0.000 1.119 20 S CB 1.522 64.521 63.200 -0.335 0.000 1.035 20 S HN -0.177 8.053 8.310 -0.133 0.000 0.483 21 T N 9.321 123.962 114.554 0.145 0.000 2.997 21 T HA 0.031 4.452 4.350 0.119 0.000 0.311 21 T C -1.298 173.605 174.700 0.339 0.000 1.079 21 T CA 0.775 62.973 62.100 0.163 0.000 0.982 21 T CB -0.032 68.886 68.868 0.084 0.000 1.032 21 T HN 0.655 8.987 8.240 0.152 0.000 0.581 22 W N 5.948 127.264 121.300 0.027 0.000 2.390 22 W HA 0.675 5.527 4.660 -0.028 -0.209 0.362 22 W C -0.714 175.797 176.519 -0.014 0.000 1.206 22 W CA -1.969 55.365 57.345 -0.019 0.000 1.355 22 W CB 1.915 31.319 29.460 -0.093 0.000 1.278 22 W HN 0.875 9.158 8.180 0.355 0.110 0.653 23 L N -8.381 112.953 121.223 0.185 0.000 2.947 23 L HA 0.382 4.800 4.340 0.129 0.000 0.267 23 L C -2.413 174.512 176.870 0.092 0.000 1.004 23 L CA 0.206 55.113 54.840 0.112 0.000 0.937 23 L CB 2.526 44.615 42.059 0.050 0.000 1.496 23 L HN -0.065 8.238 8.230 0.120 0.000 0.409 24 I N -1.104 119.512 120.570 0.076 0.000 2.339 24 I HA 0.453 4.862 4.170 0.096 -0.182 0.290 24 I C -1.608 174.514 176.117 0.009 0.000 0.994 24 I CA -0.766 60.582 61.300 0.080 0.000 1.191 24 I CB 1.952 40.017 38.000 0.107 0.000 1.343 24 I HN 0.556 8.710 8.210 0.062 0.092 0.458 25 L N 7.049 128.289 121.223 0.028 0.000 2.319 25 L HA 0.525 4.666 4.340 -0.332 0.000 0.281 25 L C -0.097 176.763 176.870 -0.016 0.000 1.005 25 L CA -1.924 52.810 54.840 -0.177 0.000 0.828 25 L CB 0.188 41.972 42.059 -0.459 0.000 1.227 25 L HN 0.855 9.199 8.230 0.189 0.000 0.415 26 H N 5.887 124.894 119.070 -0.106 0.000 2.692 26 H HA -0.424 3.858 4.556 -0.456 0.000 0.316 26 H C -0.733 174.507 175.328 -0.147 0.000 1.176 26 H CA 1.686 57.592 56.048 -0.237 0.000 1.142 26 H CB -2.741 26.952 29.762 -0.115 0.000 1.475 26 H HN 1.010 8.953 8.280 -0.563 0.000 0.423 27 Y N -9.629 110.731 120.300 0.099 0.000 4.881 27 Y HA -0.468 4.119 4.550 0.062 0.000 0.241 27 Y C -1.720 174.208 175.900 0.047 0.000 0.985 27 Y CA 1.748 59.893 58.100 0.074 0.000 1.976 27 Y CB -2.954 35.552 38.460 0.077 0.000 1.528 27 Y HN 0.287 8.567 8.280 0.001 0.000 0.581 28 K N -0.901 119.588 120.400 0.147 0.000 2.244 28 K HA 0.352 4.618 4.320 -0.090 0.000 0.260 28 K C -1.245 175.210 176.600 -0.242 0.000 0.951 28 K CA -1.069 55.172 56.287 -0.077 0.000 0.826 28 K CB 2.809 35.246 32.500 -0.105 0.000 1.108 28 K HN -0.323 7.839 8.250 0.176 0.194 0.433 29 V N 3.632 123.322 119.914 -0.374 0.000 2.439 29 V HA 0.519 4.764 4.120 -0.142 -0.210 0.282 29 V C -0.807 174.874 176.094 -0.689 0.000 1.039 29 V CA -0.485 61.610 62.300 -0.343 0.000 0.913 29 V CB 0.805 32.519 31.823 -0.181 0.000 0.983 29 V HN 0.668 8.548 8.190 -0.327 0.114 0.460 30 Y N 6.106 126.235 120.300 -0.285 0.000 2.338 30 Y HA 0.422 5.004 4.550 -0.256 -0.186 0.333 30 Y C -1.177 174.502 175.900 -0.368 0.000 0.968 30 Y CA -1.596 56.332 58.100 -0.287 0.000 1.123 30 Y CB 2.916 41.236 38.460 -0.232 0.000 1.165 30 Y HN 0.673 8.918 8.280 -0.058 0.000 0.452 31 D N 3.170 123.378 120.400 -0.321 0.000 2.316 31 D HA 0.185 4.935 4.640 -0.067 -0.150 0.245 31 D C -1.105 175.156 176.300 -0.065 0.000 1.171 31 D CA -0.585 53.301 54.000 -0.189 0.000 0.856 31 D CB 0.862 41.557 40.800 -0.175 0.000 1.090 31 D HN -0.179 8.038 8.370 -0.255 0.000 0.476 32 L N 3.688 124.838 121.223 -0.122 0.000 3.202 32 L HA 0.374 4.242 4.340 -0.787 0.000 0.278 32 L C 1.430 178.255 176.870 -0.075 0.000 1.268 32 L CA -1.097 53.521 54.840 -0.369 0.000 1.034 32 L CB 0.091 41.890 42.059 -0.432 0.000 1.407 32 L HN 0.165 8.395 8.230 0.001 0.000 0.581 33 T N 3.822 118.417 114.554 0.068 0.000 2.788 33 T HA -0.313 4.083 4.350 0.077 0.000 0.268 33 T C 1.467 176.230 174.700 0.105 0.000 1.044 33 T CA 5.283 67.445 62.100 0.104 0.000 1.139 33 T CB -0.008 68.953 68.868 0.154 0.000 0.867 33 T HN 0.736 9.449 8.240 0.123 -0.399 0.454 34 K N -0.135 120.355 120.400 0.150 0.000 2.459 34 K HA -0.080 4.321 4.320 0.136 0.000 0.193 34 K C 0.725 177.469 176.600 0.241 0.000 1.030 34 K CA 1.401 57.798 56.287 0.183 0.000 1.026 34 K CB -0.048 32.583 32.500 0.218 0.000 0.809 34 K HN 0.032 8.366 8.250 0.164 0.016 0.504 35 F N -1.036 118.897 119.950 -0.029 0.000 2.695 35 F HA 0.220 4.785 4.527 0.064 0.000 0.303 35 F C -0.107 175.684 175.800 -0.014 0.000 1.091 35 F CA -2.011 55.959 58.000 -0.050 0.000 1.300 35 F CB 1.321 40.100 39.000 -0.369 0.000 1.071 35 F HN -0.213 7.966 8.300 0.167 0.222 0.578 36 L N -0.450 120.787 121.223 0.023 0.000 1.971 36 L HA -0.488 3.847 4.340 -0.007 0.000 0.215 36 L C 1.722 178.569 176.870 -0.039 0.000 1.072 36 L CA 4.018 58.854 54.840 -0.007 0.000 0.758 36 L CB -0.635 41.434 42.059 0.016 0.000 0.889 36 L HN -0.883 7.335 8.230 0.067 0.052 0.433 37 E N -3.997 116.176 120.200 -0.046 0.000 2.077 37 E HA -0.348 3.976 4.350 -0.043 0.000 0.193 37 E C 1.101 177.615 176.600 -0.143 0.000 0.989 37 E CA 2.534 58.896 56.400 -0.062 0.000 0.800 37 E CB -0.205 29.476 29.700 -0.031 0.000 0.746 37 E HN 0.275 8.625 8.360 -0.017 0.000 0.452 38 E N -3.163 116.885 120.200 -0.254 0.000 2.110 38 E HA -0.236 3.969 4.350 -0.242 0.000 0.193 38 E C 0.570 176.789 176.600 -0.636 0.000 0.988 38 E CA 1.415 57.553 56.400 -0.437 0.000 0.804 38 E CB 0.217 29.601 29.700 -0.527 0.000 0.745 38 E HN -0.301 7.851 8.360 -0.204 0.085 0.458 39 H N 2.212 120.770 119.070 -0.854 0.000 3.091 39 H HA 0.079 4.210 4.556 -0.708 0.000 0.289 39 H C -0.763 174.429 175.328 -0.227 0.000 0.995 39 H CA -1.695 54.014 56.048 -0.565 0.000 1.461 39 H CB 0.496 30.089 29.762 -0.282 0.000 1.510 39 H HN -0.029 7.780 8.280 -0.588 0.118 0.546 40 P HA 0.167 4.428 4.420 -0.266 0.000 0.220 40 P C -1.316 175.683 177.300 -0.501 0.000 1.778 40 P CA 0.124 63.006 63.100 -0.363 0.000 0.912 40 P CB -1.420 30.159 31.700 -0.202 0.000 1.861 41 G N -0.877 107.478 108.800 -0.740 0.000 4.213 41 G HA2 0.101 3.919 3.960 -0.237 0.000 0.274 41 G HA3 0.101 3.808 3.960 -0.422 0.000 0.274 41 G C -1.097 173.760 174.900 -0.072 0.000 1.033 41 G CA -0.276 44.588 45.100 -0.394 0.000 0.822 41 G HN -0.004 7.683 8.290 -0.812 0.115 0.432 42 G N 0.280 109.052 108.800 -0.046 0.000 2.705 42 G HA2 -0.290 3.670 3.960 0.001 0.000 0.686 42 G HA3 -0.290 3.692 3.960 0.038 0.000 0.686 42 G C -0.751 174.241 174.900 0.153 0.000 1.285 42 G CA -0.608 44.519 45.100 0.045 0.000 0.800 42 G HN -0.719 7.477 8.290 -0.155 0.000 0.611 43 E N 1.762 122.008 120.200 0.077 0.000 2.076 43 E HA -0.289 4.107 4.350 0.075 0.000 0.190 43 E C 1.809 178.442 176.600 0.055 0.000 0.979 43 E CA 2.383 58.820 56.400 0.062 0.000 0.807 43 E CB -0.208 29.509 29.700 0.027 0.000 0.761 43 E HN 0.432 8.815 8.360 0.038 0.000 0.454 44 A N -0.283 122.564 122.820 0.045 0.000 1.892 44 A HA -0.228 4.109 4.320 0.027 0.000 0.218 44 A C 2.149 179.760 177.584 0.045 0.000 1.188 44 A CA 2.942 55.000 52.037 0.036 0.000 0.631 44 A CB -1.110 17.906 19.000 0.027 0.000 0.822 44 A HN 0.106 8.279 8.150 0.039 0.000 0.447 45 V N -1.745 118.209 119.914 0.066 0.000 2.358 45 V HA -0.369 3.785 4.120 0.057 0.000 0.246 45 V C 1.255 177.390 176.094 0.068 0.000 1.047 45 V CA 3.335 65.680 62.300 0.075 0.000 1.035 45 V CB 0.132 32.015 31.823 0.099 0.000 0.658 45 V HN -0.257 7.978 8.190 0.076 0.000 0.452 46 L N -1.154 120.107 121.223 0.064 0.000 2.013 46 L HA -0.519 3.813 4.340 -0.015 0.000 0.212 46 L C 2.166 179.043 176.870 0.011 0.000 1.073 46 L CA 3.077 57.914 54.840 -0.004 0.000 0.753 46 L CB -0.363 41.647 42.059 -0.081 0.000 0.890 46 L HN -0.837 7.453 8.230 0.101 0.000 0.432 47 R N -1.687 118.826 120.500 0.022 0.000 2.070 47 R HA -0.367 3.986 4.340 0.022 0.000 0.233 47 R C 2.976 179.291 176.300 0.025 0.000 1.137 47 R CA 2.584 58.698 56.100 0.022 0.000 0.945 47 R CB -0.552 29.760 30.300 0.020 0.000 0.845 47 R HN 0.214 8.307 8.270 0.030 0.195 0.430 48 A N -0.029 122.808 122.820 0.028 0.000 1.908 48 A HA -0.245 4.089 4.320 0.023 0.000 0.218 48 A C 1.729 179.332 177.584 0.031 0.000 1.181 48 A CA 2.751 54.804 52.037 0.028 0.000 0.627 48 A CB -0.554 18.465 19.000 0.031 0.000 0.818 48 A HN 0.493 8.554 8.150 0.031 0.108 0.445 49 Q N -5.936 113.885 119.800 0.035 0.000 2.451 49 Q HA -0.051 4.311 4.340 0.037 0.000 0.206 49 Q C -0.319 175.703 176.000 0.037 0.000 0.947 49 Q CA -0.291 55.534 55.803 0.036 0.000 0.937 49 Q CB 0.340 29.103 28.738 0.040 0.000 1.025 49 Q HN -0.256 8.036 8.270 0.036 0.000 0.511 50 A N -1.881 120.962 122.820 0.040 0.000 2.466 50 A HA -0.242 4.215 4.320 0.066 -0.098 0.238 50 A C 0.670 178.294 177.584 0.067 0.000 1.074 50 A CA 0.982 53.054 52.037 0.059 0.000 0.774 50 A CB 0.061 19.097 19.000 0.059 0.000 1.015 50 A HN -0.534 7.435 8.150 0.034 0.201 0.498 51 G N 0.908 109.767 108.800 0.098 0.000 2.157 51 G HA2 -0.293 3.942 3.960 0.121 0.000 0.239 51 G HA3 -0.293 3.707 3.960 0.067 0.000 0.239 51 G C -1.125 173.828 174.900 0.088 0.000 0.982 51 G CA 0.101 45.257 45.100 0.094 0.000 0.650 51 G HN 0.694 8.945 8.290 0.134 0.120 0.527 52 G N -2.312 106.539 108.800 0.085 0.000 2.500 52 G HA2 -0.024 3.991 3.960 0.091 0.000 0.299 52 G HA3 -0.024 3.975 3.960 0.065 0.000 0.299 52 G C -2.943 171.997 174.900 0.067 0.000 1.242 52 G CA 0.089 45.235 45.100 0.078 0.000 0.859 52 G HN -0.972 7.368 8.290 0.082 0.000 0.481 53 D N 1.043 121.479 120.400 0.060 0.000 2.389 53 D HA -0.193 4.606 4.640 0.035 -0.139 0.263 53 D C -0.212 176.098 176.300 0.017 0.000 1.255 53 D CA 0.868 54.891 54.000 0.038 0.000 0.914 53 D CB -0.067 40.759 40.800 0.043 0.000 1.116 53 D HN 0.062 8.470 8.370 0.063 0.000 0.502 54 A N 6.331 129.146 122.820 -0.008 0.000 2.564 54 A HA 0.446 4.905 4.320 0.018 -0.128 0.279 54 A C 0.241 177.806 177.584 -0.031 0.000 1.232 54 A CA -0.859 51.175 52.037 -0.004 0.000 0.950 54 A CB 0.868 19.867 19.000 -0.001 0.000 1.138 54 A HN 0.780 8.914 8.150 -0.027 0.000 0.526 55 T N 3.238 117.726 114.554 -0.109 0.000 2.595 55 T HA -0.420 3.721 4.350 -0.348 0.000 0.264 55 T C 1.135 175.789 174.700 -0.078 0.000 1.058 55 T CA 5.842 67.793 62.100 -0.248 0.000 1.166 55 T CB -0.342 68.284 68.868 -0.403 0.000 0.863 55 T HN 0.609 9.175 8.240 -0.093 -0.382 0.415 56 A N -0.080 122.716 122.820 -0.040 0.000 1.908 56 A HA -0.324 4.007 4.320 0.017 0.000 0.218 56 A C 1.800 179.420 177.584 0.058 0.000 1.181 56 A CA 3.216 55.261 52.037 0.014 0.000 0.627 56 A CB -0.797 18.211 19.000 0.013 0.000 0.818 56 A HN 0.301 8.418 8.150 -0.055 0.000 0.445 57 N N -1.044 117.698 118.700 0.071 0.000 2.043 57 N HA -0.325 4.463 4.740 0.080 0.000 0.193 57 N C 1.943 177.557 175.510 0.173 0.000 1.037 57 N CA 3.289 56.400 53.050 0.102 0.000 0.851 57 N CB -0.043 38.500 38.487 0.094 0.000 1.027 57 N HN -0.470 7.931 8.380 0.049 0.009 0.422 58 F N 1.030 120.988 119.950 0.015 0.000 2.065 58 F HA -0.421 4.182 4.527 0.126 0.000 0.298 58 F C 1.163 177.068 175.800 0.175 0.000 1.112 58 F CA 3.991 62.015 58.000 0.041 0.000 1.212 58 F CB 0.082 38.998 39.000 -0.141 0.000 0.975 58 F HN 0.489 8.824 8.300 0.243 0.110 0.476 59 E N -1.540 118.755 120.200 0.160 0.000 2.107 59 E HA -0.382 3.932 4.350 -0.059 0.000 0.191 59 E C 2.318 178.932 176.600 0.023 0.000 0.982 59 E CA 2.321 58.759 56.400 0.064 0.000 0.809 59 E CB -0.418 29.390 29.700 0.179 0.000 0.756 59 E HN 0.224 8.735 8.360 0.251 0.000 0.459 60 A N -0.086 122.761 122.820 0.045 0.000 1.883 60 A HA -0.230 4.100 4.320 0.017 0.000 0.217 60 A C 1.829 179.413 177.584 -0.001 0.000 1.186 60 A CA 2.622 54.673 52.037 0.024 0.000 0.624 60 A CB -0.431 18.590 19.000 0.034 0.000 0.822 60 A HN 0.151 8.234 8.150 0.071 0.110 0.444 61 V N -2.456 117.463 119.914 0.008 0.000 2.261 61 V HA -0.316 3.775 4.120 -0.048 0.000 0.246 61 V C 0.694 176.707 176.094 -0.134 0.000 1.047 61 V CA 2.539 64.809 62.300 -0.049 0.000 1.015 61 V CB 0.352 32.169 31.823 -0.010 0.000 0.642 61 V HN 0.010 8.232 8.190 0.054 0.000 0.446 62 G N -1.951 106.762 108.800 -0.145 0.000 2.785 62 G HA2 -0.303 3.613 3.960 -0.160 0.000 0.686 62 G HA3 -0.303 3.563 3.960 -0.156 0.000 0.686 62 G C -1.936 172.731 174.900 -0.387 0.000 1.155 62 G CA -0.306 44.676 45.100 -0.196 0.000 0.760 62 G HN -0.453 7.640 8.290 -0.071 0.154 0.624 63 H N 1.080 119.936 119.070 -0.358 0.000 2.947 63 H HA 0.250 4.690 4.556 -0.194 0.000 0.354 63 H C -0.984 174.258 175.328 -0.144 0.000 1.085 63 H CA -0.949 54.913 56.048 -0.310 0.000 1.253 63 H CB 3.572 32.934 29.762 -0.667 0.000 1.757 63 H HN 0.014 8.192 8.280 -0.170 0.000 0.523 64 S N 3.743 119.458 115.700 0.026 0.000 2.606 64 S HA 0.044 4.515 4.470 0.003 0.000 0.257 64 S C 1.196 175.834 174.600 0.065 0.000 1.327 64 S CA 0.065 58.282 58.200 0.028 0.000 0.984 64 S CB 0.988 64.201 63.200 0.020 0.000 0.941 64 S HN 0.166 8.478 8.310 0.003 0.000 0.576 65 T N 0.776 115.358 114.554 0.046 0.000 2.635 65 T HA -0.414 3.968 4.350 0.053 0.000 0.267 65 T C 1.822 176.562 174.700 0.066 0.000 1.040 65 T CA 4.096 66.226 62.100 0.050 0.000 1.156 65 T CB -0.412 68.475 68.868 0.032 0.000 0.863 65 T HN 0.322 8.580 8.240 0.030 0.000 0.430 66 D N 0.302 120.741 120.400 0.064 0.000 2.160 66 D HA -0.382 4.295 4.640 0.062 0.000 0.189 66 D C 1.441 177.808 176.300 0.112 0.000 1.003 66 D CA 4.432 58.477 54.000 0.076 0.000 0.846 66 D CB -0.357 40.488 40.800 0.074 0.000 0.949 66 D HN 0.328 8.729 8.370 0.051 0.000 0.446 67 A N -1.344 121.566 122.820 0.150 0.000 1.908 67 A HA -0.255 4.211 4.320 0.244 0.000 0.218 67 A C 2.444 180.157 177.584 0.215 0.000 1.181 67 A CA 2.779 54.953 52.037 0.229 0.000 0.627 67 A CB -0.508 18.683 19.000 0.318 0.000 0.818 67 A HN 0.140 8.366 8.150 0.127 0.000 0.445 68 R N -1.931 118.684 120.500 0.192 0.000 2.081 68 R HA -0.356 4.121 4.340 0.229 0.000 0.235 68 R C 2.922 179.284 176.300 0.102 0.000 1.131 68 R CA 3.841 60.044 56.100 0.171 0.000 0.960 68 R CB -0.163 30.221 30.300 0.139 0.000 0.856 68 R HN 0.266 8.448 8.270 0.162 0.185 0.436 69 E N -0.512 119.738 120.200 0.083 0.000 2.112 69 E HA -0.201 4.180 4.350 0.051 0.000 0.190 69 E C 2.374 178.999 176.600 0.043 0.000 0.979 69 E CA 2.137 58.569 56.400 0.054 0.000 0.814 69 E CB -0.322 29.402 29.700 0.040 0.000 0.762 69 E HN 0.086 8.401 8.360 0.090 0.099 0.460 70 L N 0.954 122.213 121.223 0.059 0.000 1.990 70 L HA -0.260 4.069 4.340 -0.018 0.000 0.213 70 L C 2.196 179.109 176.870 0.072 0.000 1.072 70 L CA 2.372 57.240 54.840 0.046 0.000 0.755 70 L CB -0.757 41.371 42.059 0.115 0.000 0.889 70 L HN 0.465 8.634 8.230 0.085 0.112 0.432 71 S N -0.293 115.451 115.700 0.074 0.000 2.378 71 S HA -0.435 4.038 4.470 0.004 0.000 0.229 71 S C 2.330 177.081 174.600 0.252 0.000 1.052 71 S CA 3.966 62.159 58.200 -0.012 0.000 1.084 71 S CB -0.761 62.184 63.200 -0.426 0.000 0.950 71 S HN 0.311 8.561 8.310 0.083 0.109 0.440 72 K N 1.689 122.205 120.400 0.194 0.000 2.152 72 K HA -0.236 4.239 4.320 0.258 0.000 0.206 72 K C 2.865 179.489 176.600 0.041 0.000 1.048 72 K CA 2.965 59.347 56.287 0.159 0.000 0.933 72 K CB -0.442 32.099 32.500 0.068 0.000 0.721 72 K HN -0.487 7.752 8.250 0.117 0.081 0.447 73 T N 0.717 115.237 114.554 -0.056 0.000 2.881 73 T HA -0.252 3.984 4.350 -0.190 0.000 0.270 73 T C 0.405 174.901 174.700 -0.340 0.000 1.068 73 T CA 2.971 64.924 62.100 -0.245 0.000 1.131 73 T CB 0.151 68.788 68.868 -0.384 0.000 0.871 73 T HN 0.036 8.109 8.240 -0.031 0.148 0.479 74 F N -2.374 117.548 119.950 -0.048 0.000 2.664 74 F HA 0.076 4.549 4.527 -0.089 0.000 0.303 74 F C -1.074 174.714 175.800 -0.019 0.000 1.092 74 F CA 0.023 57.996 58.000 -0.044 0.000 1.305 74 F CB 0.569 39.525 39.000 -0.073 0.000 1.054 74 F HN -0.458 7.753 8.300 0.152 0.180 0.565 75 I N 0.636 121.256 120.570 0.082 0.000 2.618 75 I HA -0.278 3.685 4.170 -0.586 -0.145 0.284 75 I C 0.342 176.317 176.117 -0.236 0.000 1.146 75 I CA 1.379 62.529 61.300 -0.249 0.000 1.425 75 I CB 0.669 38.517 38.000 -0.254 0.000 1.383 75 I HN -0.479 7.573 8.210 0.079 0.205 0.562 76 I N 2.529 122.894 120.570 -0.343 0.000 3.790 76 I HA 0.276 4.340 4.170 -0.176 0.000 0.305 76 I C -0.828 175.211 176.117 -0.131 0.000 1.253 76 I CA -0.356 60.790 61.300 -0.256 0.000 1.355 76 I CB 1.433 39.132 38.000 -0.502 0.000 1.137 76 I HN 0.534 8.449 8.210 -0.491 0.000 0.435 77 G N -2.228 106.451 108.800 -0.203 0.000 2.356 77 G HA2 0.084 3.837 3.960 -0.346 0.000 0.281 77 G HA3 0.084 4.072 3.960 -0.282 -0.197 0.281 77 G C -3.062 171.678 174.900 -0.267 0.000 1.246 77 G CA 0.350 45.290 45.100 -0.266 0.000 0.889 77 G HN -0.877 7.210 8.290 -0.338 0.000 0.486 78 E N -1.629 118.399 120.200 -0.288 0.000 2.339 78 E HA 0.595 5.000 4.350 -0.053 -0.086 0.262 78 E C -1.672 175.008 176.600 0.133 0.000 0.934 78 E CA -2.112 54.250 56.400 -0.064 0.000 0.802 78 E CB 5.028 34.730 29.700 0.004 0.000 1.275 78 E HN -0.351 7.704 8.360 -0.509 0.000 0.427 79 L N 0.969 122.306 121.223 0.190 0.000 2.455 79 L HA -0.006 4.603 4.340 0.222 -0.135 0.272 79 L C -0.484 176.503 176.870 0.196 0.000 1.174 79 L CA -0.069 54.889 54.840 0.197 0.000 0.869 79 L CB 0.825 42.974 42.059 0.150 0.000 1.130 79 L HN 0.491 8.825 8.230 0.174 0.000 0.474 80 H N 9.043 128.166 119.070 0.089 0.000 3.001 80 H HA 0.000 4.537 4.556 -0.032 0.000 0.334 80 H C -0.904 174.343 175.328 -0.135 0.000 1.034 80 H CA 1.339 57.376 56.048 -0.019 0.000 1.420 80 H CB 1.314 31.081 29.762 0.008 0.000 1.405 80 H HN 0.654 9.033 8.280 0.310 0.087 0.593 81 P HA -0.071 4.167 4.420 -0.303 0.000 0.231 81 P C -0.457 176.735 177.300 -0.180 0.000 1.158 81 P CA 1.580 64.452 63.100 -0.380 0.000 0.763 81 P CB 0.069 31.463 31.700 -0.511 0.000 0.805 82 D N -1.700 118.708 120.400 0.013 0.000 2.194 82 D HA -0.169 4.485 4.640 0.024 0.000 0.204 82 D C 0.902 177.227 176.300 0.041 0.000 0.964 82 D CA 1.904 55.964 54.000 0.100 0.000 0.846 82 D CB 0.230 41.190 40.800 0.268 0.000 0.962 82 D HN -0.561 7.809 8.370 0.136 0.081 0.490 83 D N -0.700 119.727 120.400 0.044 0.000 2.091 83 D HA -0.143 4.511 4.640 0.024 0.000 0.199 83 D C 0.681 176.953 176.300 -0.046 0.000 0.980 83 D CA 1.506 55.513 54.000 0.012 0.000 0.831 83 D CB 0.974 41.797 40.800 0.039 0.000 0.987 83 D HN -0.341 7.931 8.370 0.076 0.144 0.460 84 R N 0.000 120.425 120.500 -0.124 0.000 2.786 84 R HA 0.000 4.223 4.340 -0.196 0.000 0.208 84 R CA 0.000 55.969 56.100 -0.218 0.000 0.921 84 R CB 0.000 30.032 30.300 -0.447 0.000 0.687 84 R HN 0.000 8.193 8.270 -0.129 0.000 0.535