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 1h95_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKVIATKVL GTVKWFNVRN GYGFINRNDT KEDVFVHQTA IKKNNPRKYL DATA SEQUENCE RSVGDGETVE FDVVEGEKGA EAANVTGPG 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 4.489 4.480 0.015 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 0.564 120.974 120.400 0.017 0.000 1.980 2 K HA -0.025 4.304 4.320 0.014 0.000 0.208 2 K C 0.481 177.093 176.600 0.018 0.000 1.043 2 K CA 1.223 57.520 56.287 0.016 0.000 0.938 2 K CB 0.627 33.136 32.500 0.014 0.000 0.724 2 K HN 0.177 8.437 8.250 0.016 0.000 0.438 3 K N -2.685 117.727 120.400 0.021 0.000 3.934 3 K HA 0.014 4.528 4.320 0.024 -0.179 0.239 3 K C -0.238 176.380 176.600 0.031 0.000 1.230 3 K CA -0.320 55.982 56.287 0.025 0.000 1.588 3 K CB 1.138 33.652 32.500 0.023 0.000 2.333 3 K HN -0.432 7.830 8.250 0.021 0.000 0.482 4 V N -2.604 117.331 119.914 0.034 0.000 3.214 4 V HA -0.003 4.146 4.120 0.049 0.000 0.306 4 V C -0.784 175.335 176.094 0.041 0.000 1.078 4 V CA -0.130 62.195 62.300 0.043 0.000 1.077 4 V CB 0.869 32.720 31.823 0.045 0.000 1.121 4 V HN -0.408 7.800 8.190 0.030 0.000 0.468 5 I N 0.567 121.167 120.570 0.051 0.000 2.522 5 I HA 0.059 4.252 4.170 0.037 0.000 0.240 5 I C -0.237 175.903 176.117 0.037 0.000 1.078 5 I CA 1.384 62.712 61.300 0.045 0.000 1.422 5 I CB 1.018 39.052 38.000 0.057 0.000 1.188 5 I HN -0.199 8.049 8.210 0.063 0.000 0.442 6 A N -3.618 119.227 122.820 0.043 0.000 2.564 6 A HA 0.364 4.695 4.320 0.018 0.000 0.291 6 A C -2.413 175.185 177.584 0.023 0.000 1.102 6 A CA -0.392 51.659 52.037 0.023 0.000 0.660 6 A CB 1.836 20.840 19.000 0.005 0.000 1.283 6 A HN -0.535 7.652 8.150 0.061 0.000 0.430 7 T N -1.369 113.185 114.554 0.001 0.000 2.952 7 T HA 0.078 4.536 4.350 0.004 -0.106 0.286 7 T C -0.106 174.560 174.700 -0.057 0.000 1.024 7 T CA -1.194 60.899 62.100 -0.012 0.000 1.029 7 T CB 1.963 70.829 68.868 -0.003 0.000 1.094 7 T HN -0.001 8.237 8.240 -0.002 0.000 0.515 8 K N -1.167 119.182 120.400 -0.085 0.000 3.150 8 K HA -0.424 3.816 4.320 -0.134 0.000 0.267 8 K C -1.464 175.008 176.600 -0.212 0.000 1.028 8 K CA 1.101 57.311 56.287 -0.128 0.000 0.753 8 K CB -2.665 29.787 32.500 -0.079 0.000 1.288 8 K HN 0.304 8.840 8.250 -0.060 -0.322 0.473 9 V N -1.205 118.474 119.914 -0.392 0.000 2.547 9 V HA 0.142 4.083 4.120 -0.299 0.000 0.299 9 V C -1.041 174.541 176.094 -0.854 0.000 1.040 9 V CA -2.121 59.875 62.300 -0.507 0.000 0.913 9 V CB 1.709 33.264 31.823 -0.447 0.000 0.992 9 V HN 0.409 8.208 8.190 -0.454 0.119 0.449 10 L N 3.318 124.256 121.223 -0.476 0.000 2.331 10 L HA 0.877 5.167 4.340 -0.385 -0.181 0.275 10 L C 0.339 177.177 176.870 -0.053 0.000 1.022 10 L CA -1.486 53.173 54.840 -0.301 0.000 0.812 10 L CB 2.359 44.345 42.059 -0.122 0.000 1.257 10 L HN 0.335 8.396 8.230 -0.282 0.000 0.435 11 G N -0.477 108.451 108.800 0.214 0.000 2.341 11 G HA2 0.229 4.474 3.960 0.475 0.000 0.299 11 G HA3 0.229 4.289 3.960 0.165 0.000 0.299 11 G C -2.651 172.391 174.900 0.238 0.000 1.274 11 G CA 0.752 46.033 45.100 0.301 0.000 0.853 11 G HN -0.275 8.147 8.290 0.220 0.000 0.493 12 T N 2.266 116.896 114.554 0.126 0.000 2.786 12 T HA 0.582 5.125 4.350 0.052 -0.162 0.283 12 T C -0.549 174.133 174.700 -0.030 0.000 0.992 12 T CA 0.018 62.144 62.100 0.043 0.000 0.954 12 T CB 1.484 70.362 68.868 0.016 0.000 0.934 12 T HN -0.337 7.971 8.240 0.114 0.000 0.440 13 V N 8.493 128.381 119.914 -0.043 0.000 2.498 13 V HA 0.170 4.314 4.120 -0.159 -0.120 0.279 13 V C -1.176 174.849 176.094 -0.115 0.000 1.048 13 V CA 0.161 62.401 62.300 -0.100 0.000 0.967 13 V CB 0.187 31.970 31.823 -0.068 0.000 0.988 13 V HN 0.276 8.461 8.190 -0.008 0.000 0.473 14 K N 4.804 125.065 120.400 -0.231 0.000 2.443 14 K HA 0.325 4.590 4.320 -0.092 0.000 0.251 14 K C -1.407 175.065 176.600 -0.214 0.000 0.972 14 K CA -1.673 54.476 56.287 -0.230 0.000 0.833 14 K CB 3.092 35.415 32.500 -0.295 0.000 1.317 14 K HN 0.559 8.600 8.250 -0.348 0.000 0.441 15 W N 1.264 122.424 121.300 -0.232 0.000 7.193 15 W HA -0.360 4.292 4.660 -0.013 0.000 0.423 15 W C -2.193 174.343 176.519 0.028 0.000 1.702 15 W CA -0.747 56.546 57.345 -0.086 0.000 1.167 15 W CB -1.372 28.064 29.460 -0.041 0.000 2.934 15 W HN 0.454 8.687 8.180 0.088 0.000 1.576 16 F N 4.112 124.166 119.950 0.173 0.000 2.471 16 F HA -0.099 4.604 4.527 0.082 -0.126 0.365 16 F C -0.928 174.971 175.800 0.166 0.000 1.095 16 F CA -0.169 57.899 58.000 0.113 0.000 1.174 16 F CB 0.614 39.648 39.000 0.057 0.000 1.105 16 F HN -0.617 7.922 8.300 0.399 0.000 0.535 17 N N 8.593 127.035 118.700 -0.429 0.000 2.462 17 N HA 0.156 4.896 4.740 -0.001 0.000 0.242 17 N C 0.153 175.405 175.510 -0.429 0.000 1.010 17 N CA -0.680 52.220 53.050 -0.250 0.000 0.939 17 N CB 0.741 39.111 38.487 -0.194 0.000 1.127 17 N HN 0.712 8.614 8.380 -0.625 0.103 0.509 18 V N 5.925 125.763 119.914 -0.127 0.000 2.548 18 V HA -0.379 3.757 4.120 0.027 0.000 0.249 18 V C 0.727 176.821 176.094 0.000 0.000 1.055 18 V CA 2.822 65.133 62.300 0.018 0.000 1.065 18 V CB 0.130 32.056 31.823 0.171 0.000 0.681 18 V HN 0.431 8.637 8.190 0.026 0.000 0.462 19 R N -1.453 119.048 120.500 0.003 0.000 2.092 19 R HA -0.258 4.102 4.340 0.033 0.000 0.231 19 R C 1.121 177.432 176.300 0.018 0.000 1.119 19 R CA 2.512 58.624 56.100 0.021 0.000 0.970 19 R CB -0.242 30.075 30.300 0.029 0.000 0.864 19 R HN 0.069 8.345 8.270 0.009 0.000 0.440 20 N N -4.389 114.316 118.700 0.007 0.000 2.439 20 N HA 0.032 4.815 4.740 0.072 0.000 0.176 20 N C 0.159 175.705 175.510 0.060 0.000 1.029 20 N CA 0.147 53.235 53.050 0.062 0.000 0.886 20 N CB 0.886 39.437 38.487 0.106 0.000 1.057 20 N HN -0.365 8.000 8.380 -0.026 0.000 0.437 21 G N -2.184 106.563 108.800 -0.088 0.000 2.288 21 G HA2 -0.345 3.533 3.960 -0.137 0.000 0.205 21 G HA3 -0.345 3.469 3.960 -0.299 -0.033 0.205 21 G C -1.968 172.744 174.900 -0.313 0.000 1.071 21 G CA -0.033 44.942 45.100 -0.209 0.000 0.788 21 G HN -0.074 8.113 8.290 -0.171 0.000 0.491 22 Y N -0.906 119.141 120.300 -0.421 0.000 2.512 22 Y HA 0.861 5.620 4.550 0.069 -0.167 0.348 22 Y C -1.712 173.958 175.900 -0.383 0.000 0.990 22 Y CA -1.333 56.657 58.100 -0.183 0.000 1.033 22 Y CB 4.257 42.689 38.460 -0.047 0.000 1.259 22 Y HN -0.406 7.608 8.280 -0.443 0.000 0.461 23 G N -0.550 108.389 108.800 0.230 0.000 2.827 23 G HA2 0.812 5.005 3.960 0.387 0.000 0.296 23 G HA3 0.812 4.975 3.960 0.135 -0.122 0.296 23 G C -3.129 171.989 174.900 0.363 0.000 1.362 23 G CA -0.851 44.402 45.100 0.255 0.000 0.809 23 G HN 0.702 9.247 8.290 0.425 0.000 0.522 24 F N -4.768 115.188 119.950 0.009 0.000 2.613 24 F HA 1.008 5.538 4.527 -0.216 -0.133 0.310 24 F C -2.616 173.085 175.800 -0.165 0.000 1.085 24 F CA -2.519 55.362 58.000 -0.197 0.000 0.945 24 F CB 3.523 42.213 39.000 -0.517 0.000 1.298 24 F HN -0.177 8.038 8.300 -0.143 0.000 0.455 25 I N -2.073 118.404 120.570 -0.155 0.000 2.493 25 I HA 0.397 4.574 4.170 -0.238 -0.151 0.298 25 I C -1.161 174.889 176.117 -0.111 0.000 0.998 25 I CA -1.577 59.579 61.300 -0.241 0.000 1.137 25 I CB 2.594 40.284 38.000 -0.517 0.000 1.310 25 I HN 0.897 8.904 8.210 -0.151 0.112 0.445 26 N N 5.041 123.704 118.700 -0.062 0.000 2.602 26 N HA 0.069 4.836 4.740 0.044 0.000 0.238 26 N C -0.790 174.749 175.510 0.049 0.000 1.084 26 N CA -0.375 52.685 53.050 0.018 0.000 0.952 26 N CB 0.892 39.395 38.487 0.026 0.000 1.244 26 N HN 0.316 8.643 8.380 -0.088 0.000 0.512 27 R N 7.620 128.156 120.500 0.060 0.000 2.399 27 R HA -0.045 4.437 4.340 0.236 0.000 0.324 27 R C 0.311 176.675 176.300 0.108 0.000 1.030 27 R CA 0.139 56.319 56.100 0.135 0.000 0.984 27 R CB 0.342 30.717 30.300 0.125 0.000 0.961 27 R HN -0.383 7.900 8.270 0.021 0.000 0.433 28 N N 6.280 125.049 118.700 0.114 0.000 2.061 28 N HA -0.293 4.488 4.740 0.067 0.000 0.193 28 N C 1.601 177.144 175.510 0.055 0.000 1.030 28 N CA 2.590 55.685 53.050 0.075 0.000 0.856 28 N CB -0.983 37.544 38.487 0.066 0.000 1.023 28 N HN 0.532 9.006 8.380 0.157 0.000 0.424 29 D N -0.610 119.822 120.400 0.052 0.000 2.104 29 D HA -0.181 4.479 4.640 0.032 0.000 0.194 29 D C 0.734 177.055 176.300 0.035 0.000 0.994 29 D CA 2.957 56.980 54.000 0.038 0.000 0.830 29 D CB -0.238 40.582 40.800 0.034 0.000 0.959 29 D HN 0.043 8.450 8.370 0.061 0.000 0.452 30 T N -2.648 111.929 114.554 0.039 0.000 3.571 30 T HA 0.071 4.440 4.350 0.031 0.000 0.292 30 T C -1.696 173.026 174.700 0.037 0.000 0.994 30 T CA -0.971 61.149 62.100 0.034 0.000 0.996 30 T CB -0.177 68.708 68.868 0.029 0.000 1.185 30 T HN -0.196 8.071 8.240 0.045 0.000 0.482 31 K N -0.281 120.145 120.400 0.043 0.000 3.619 31 K HA -0.427 4.042 4.320 0.051 -0.118 0.275 31 K C -1.334 175.291 176.600 0.042 0.000 0.993 31 K CA 1.127 57.441 56.287 0.045 0.000 0.787 31 K CB -2.515 30.011 32.500 0.043 0.000 1.431 31 K HN -0.432 7.783 8.250 0.046 0.062 0.451 32 E N -1.200 119.026 120.200 0.043 0.000 2.212 32 E HA 0.119 4.485 4.350 0.027 0.000 0.270 32 E C -1.354 175.251 176.600 0.007 0.000 0.956 32 E CA -1.516 54.904 56.400 0.032 0.000 0.825 32 E CB 3.459 33.185 29.700 0.044 0.000 1.167 32 E HN -0.433 7.959 8.360 0.053 0.000 0.400 33 D N 1.496 121.883 120.400 -0.022 0.000 2.336 33 D HA 0.044 4.600 4.640 -0.141 0.000 0.249 33 D C -1.386 174.820 176.300 -0.157 0.000 1.213 33 D CA -0.580 53.342 54.000 -0.131 0.000 0.870 33 D CB 0.071 40.784 40.800 -0.145 0.000 1.076 33 D HN 0.167 8.537 8.370 0.001 0.000 0.483 34 V N 3.535 123.312 119.914 -0.228 0.000 2.334 34 V HA 0.245 4.558 4.120 -0.037 -0.215 0.281 34 V C -1.350 174.583 176.094 -0.268 0.000 1.016 34 V CA -0.983 61.217 62.300 -0.166 0.000 0.832 34 V CB 1.123 32.842 31.823 -0.173 0.000 0.999 34 V HN -0.293 7.770 8.190 -0.211 0.000 0.439 35 F N 8.191 128.179 119.950 0.064 0.000 2.410 35 F HA 0.335 5.097 4.527 0.179 -0.127 0.348 35 F C -0.686 175.203 175.800 0.149 0.000 1.106 35 F CA 0.151 58.224 58.000 0.122 0.000 1.163 35 F CB 1.816 40.864 39.000 0.079 0.000 1.129 35 F HN 0.053 8.500 8.300 0.244 0.000 0.516 36 V N 1.098 121.226 119.914 0.356 0.000 2.638 36 V HA 0.376 4.633 4.120 0.227 0.000 0.306 36 V C -2.469 173.819 176.094 0.323 0.000 1.052 36 V CA -2.530 59.926 62.300 0.260 0.000 0.885 36 V CB 3.985 35.876 31.823 0.114 0.000 0.999 36 V HN 0.572 9.005 8.190 0.406 0.000 0.424 37 H N 7.984 127.075 119.070 0.035 0.000 2.621 37 H HA 0.637 5.088 4.556 -0.426 -0.150 0.360 37 H C 1.037 176.323 175.328 -0.069 0.000 1.163 37 H CA -2.046 53.855 56.048 -0.245 0.000 1.194 37 H CB 3.341 32.822 29.762 -0.468 0.000 1.649 37 H HN 0.376 8.790 8.280 0.223 0.000 0.532 38 Q N 3.618 123.053 119.800 -0.607 0.000 2.197 38 Q HA -0.313 3.956 4.340 -0.119 0.000 0.207 38 Q C 1.851 177.661 176.000 -0.316 0.000 0.984 38 Q CA 3.113 58.687 55.803 -0.382 0.000 0.869 38 Q CB -0.162 28.360 28.738 -0.360 0.000 0.906 38 Q HN 0.371 8.091 8.270 -0.916 0.000 0.426 39 T N -3.566 110.762 114.554 -0.376 0.000 3.085 39 T HA -0.130 4.164 4.350 -0.093 0.000 0.263 39 T C 0.421 175.117 174.700 -0.007 0.000 1.127 39 T CA 1.279 63.324 62.100 -0.092 0.000 1.103 39 T CB -0.152 68.744 68.868 0.047 0.000 0.921 39 T HN -0.575 7.184 8.240 -0.765 0.023 0.510 40 A N 0.765 123.590 122.820 0.009 0.000 2.132 40 A HA 0.157 4.506 4.320 0.049 0.000 0.213 40 A C -0.474 177.123 177.584 0.021 0.000 1.154 40 A CA 0.100 52.161 52.037 0.041 0.000 0.753 40 A CB 0.679 19.727 19.000 0.080 0.000 0.826 40 A HN -0.394 7.590 8.150 -0.019 0.154 0.469 41 I N -0.731 119.831 120.570 -0.014 0.000 2.556 41 I HA 0.005 4.337 4.170 -0.007 -0.167 0.284 41 I C 0.375 176.480 176.117 -0.020 0.000 1.114 41 I CA -1.047 60.238 61.300 -0.025 0.000 1.418 41 I CB -1.276 36.685 38.000 -0.066 0.000 1.394 41 I HN -0.888 7.150 8.210 -0.041 0.147 0.552 42 K N 7.555 127.949 120.400 -0.010 0.000 2.149 42 K HA -0.130 4.188 4.320 -0.004 0.000 0.245 42 K C 0.509 177.099 176.600 -0.016 0.000 1.024 42 K CA -0.457 55.825 56.287 -0.008 0.000 0.899 42 K CB 0.346 32.845 32.500 -0.001 0.000 1.038 42 K HN 0.239 8.487 8.250 -0.004 0.000 0.496 43 K N -0.817 119.576 120.400 -0.012 0.000 1.795 43 K HA -0.449 3.865 4.320 -0.011 0.000 0.138 43 K C -0.850 175.740 176.600 -0.017 0.000 1.027 43 K CA 2.107 58.386 56.287 -0.014 0.000 0.303 43 K CB -0.577 31.915 32.500 -0.014 0.000 0.699 43 K HN 0.584 8.829 8.250 -0.008 0.000 0.789 44 N N -0.318 118.370 118.700 -0.020 0.000 2.367 44 N HA 0.179 4.906 4.740 -0.022 0.000 0.278 44 N C -2.315 173.181 175.510 -0.024 0.000 1.117 44 N CA -0.590 52.448 53.050 -0.020 0.000 0.867 44 N CB 1.229 39.707 38.487 -0.015 0.000 1.649 44 N HN -0.188 8.180 8.380 -0.020 0.000 0.479 45 N N 2.056 120.741 118.700 -0.026 0.000 2.518 45 N HA 0.392 5.117 4.740 -0.026 0.000 0.254 45 N C -2.213 173.291 175.510 -0.012 0.000 0.979 45 N CA -1.130 51.904 53.050 -0.027 0.000 0.930 45 N CB 1.403 39.860 38.487 -0.049 0.000 1.152 45 N HN 0.394 8.759 8.380 -0.024 0.000 0.505 46 P HA 0.195 4.618 4.420 0.005 0.000 0.279 46 P C -0.935 176.376 177.300 0.019 0.000 1.282 46 P CA -0.380 62.724 63.100 0.007 0.000 0.788 46 P CB 1.432 33.135 31.700 0.004 0.000 1.139 47 R N -0.590 119.926 120.500 0.026 0.000 3.463 47 R HA 0.172 4.534 4.340 0.037 0.000 0.303 47 R C -0.615 175.712 176.300 0.045 0.000 1.370 47 R CA -0.063 56.058 56.100 0.035 0.000 1.524 47 R CB -1.325 28.994 30.300 0.031 0.000 1.389 47 R HN 0.399 8.681 8.270 0.021 0.000 0.640 48 K N -2.332 118.105 120.400 0.063 0.000 2.571 48 K HA 0.137 4.504 4.320 0.079 0.000 0.289 48 K C -1.391 175.310 176.600 0.168 0.000 1.028 48 K CA -0.826 55.516 56.287 0.092 0.000 0.895 48 K CB 1.586 34.132 32.500 0.078 0.000 1.534 48 K HN -0.130 8.112 8.250 0.064 0.047 0.421 49 Y N -0.733 119.567 120.300 -0.000 0.000 2.529 49 Y HA -0.406 4.144 4.550 -0.001 0.000 0.022 49 Y C -1.993 173.906 175.900 -0.001 0.000 1.725 49 Y CA 0.159 58.258 58.100 -0.002 0.000 1.403 49 Y CB 0.007 38.464 38.460 -0.005 0.000 2.050 49 Y HN 0.024 8.427 8.280 0.205 0.000 0.257 50 L N 2.812 123.715 121.223 -0.533 0.000 2.255 50 L HA 0.193 4.403 4.340 -0.216 0.000 0.196 50 L C -0.182 176.381 176.870 -0.510 0.000 1.202 50 L CA 1.082 55.670 54.840 -0.419 0.000 0.819 50 L CB 0.756 42.633 42.059 -0.304 0.000 1.006 50 L HN 0.099 7.857 8.230 -0.787 0.000 0.480 51 R N 0.260 120.349 120.500 -0.684 0.000 2.291 51 R HA 0.022 4.228 4.340 -0.222 0.000 0.333 51 R C -0.881 175.293 176.300 -0.209 0.000 1.082 51 R CA 0.691 56.577 56.100 -0.356 0.000 0.948 51 R CB -0.080 30.074 30.300 -0.243 0.000 1.009 51 R HN 0.131 7.884 8.270 -0.862 0.000 0.460 52 S N 4.517 120.168 115.700 -0.081 0.000 3.142 52 S HA 0.010 4.523 4.470 0.072 0.000 0.223 52 S C 0.144 174.744 174.600 0.000 0.000 0.939 52 S CA 0.856 59.065 58.200 0.014 0.000 0.826 52 S CB 0.559 63.781 63.200 0.037 0.000 0.823 52 S HN 0.281 8.533 8.310 -0.096 0.000 0.612 53 V N 0.226 120.130 119.914 -0.016 0.000 3.927 53 V HA 0.158 4.271 4.120 -0.011 0.000 0.190 53 V C -0.219 175.860 176.094 -0.025 0.000 1.201 53 V CA 0.161 62.453 62.300 -0.015 0.000 1.324 53 V CB 1.182 33.000 31.823 -0.009 0.000 1.545 53 V HN -0.100 8.076 8.190 -0.024 0.000 0.534 54 G N -0.093 108.692 108.800 -0.026 0.000 2.366 54 G HA2 -0.183 3.761 3.960 -0.026 0.000 0.190 54 G HA3 -0.183 3.758 3.960 -0.032 0.000 0.190 54 G C -2.528 172.360 174.900 -0.020 0.000 1.299 54 G CA -0.723 44.361 45.100 -0.027 0.000 1.056 54 G HN -0.348 7.928 8.290 -0.023 0.000 0.468 55 D N 0.831 121.219 120.400 -0.019 0.000 2.304 55 D HA -0.191 4.441 4.640 -0.013 0.000 0.247 55 D C 0.816 177.105 176.300 -0.018 0.000 1.089 55 D CA -0.060 53.929 54.000 -0.018 0.000 0.910 55 D CB 0.051 40.837 40.800 -0.024 0.000 1.199 55 D HN -0.038 8.319 8.370 -0.022 0.000 0.426 56 G N 2.987 111.776 108.800 -0.020 0.000 2.298 56 G HA2 -0.377 3.574 3.960 -0.015 0.000 0.287 56 G HA3 -0.377 3.701 3.960 -0.026 -0.134 0.287 56 G C -0.353 174.542 174.900 -0.009 0.000 1.075 56 G CA 0.211 45.300 45.100 -0.018 0.000 0.960 56 G HN 0.373 8.650 8.290 -0.022 0.000 0.502 57 E N -1.112 119.082 120.200 -0.010 0.000 2.373 57 E HA 0.001 4.350 4.350 -0.000 0.000 0.263 57 E C -1.120 175.489 176.600 0.014 0.000 1.073 57 E CA -0.670 55.728 56.400 -0.003 0.000 0.894 57 E CB 1.076 30.768 29.700 -0.013 0.000 1.008 57 E HN -0.251 8.100 8.360 -0.016 0.000 0.420 58 T N 2.743 117.312 114.554 0.025 0.000 2.837 58 T HA 0.766 5.371 4.350 0.078 -0.209 0.285 58 T C -0.734 174.001 174.700 0.059 0.000 0.984 58 T CA -0.185 61.945 62.100 0.051 0.000 1.049 58 T CB 1.051 69.940 68.868 0.036 0.000 0.947 58 T HN 0.067 8.316 8.240 0.015 0.000 0.472 59 V N 3.364 123.351 119.914 0.122 0.000 3.049 59 V HA 0.227 4.391 4.120 0.075 0.000 0.309 59 V C -2.038 174.159 176.094 0.171 0.000 1.148 59 V CA -1.549 60.837 62.300 0.143 0.000 0.990 59 V CB 4.108 36.029 31.823 0.164 0.000 1.039 59 V HN -0.222 8.076 8.190 0.180 0.000 0.430 60 E N 2.356 122.598 120.200 0.070 0.000 2.231 60 E HA 0.926 5.271 4.350 -0.367 -0.215 0.277 60 E C -0.453 176.164 176.600 0.028 0.000 0.999 60 E CA -1.277 55.060 56.400 -0.104 0.000 0.827 60 E CB 1.879 31.518 29.700 -0.101 0.000 1.101 60 E HN -0.119 8.280 8.360 0.065 0.000 0.393 61 F N -1.969 117.985 119.950 0.007 0.000 2.713 61 F HA 0.597 5.225 4.527 0.014 -0.092 0.311 61 F C -2.263 173.549 175.800 0.019 0.000 1.141 61 F CA -1.945 56.065 58.000 0.015 0.000 0.939 61 F CB 2.660 41.674 39.000 0.023 0.000 1.325 61 F HN 0.828 8.517 8.300 -1.019 0.000 0.453 62 D N -0.069 120.452 120.400 0.202 0.000 2.255 62 D HA 0.247 4.981 4.640 0.052 -0.063 0.249 62 D C -0.852 175.615 176.300 0.279 0.000 1.078 62 D CA -0.124 53.964 54.000 0.146 0.000 0.896 62 D CB 1.616 42.476 40.800 0.099 0.000 1.194 62 D HN 0.599 9.002 8.370 0.229 0.104 0.429 63 V N 3.828 123.876 119.914 0.223 0.000 2.288 63 V HA 0.286 4.716 4.120 0.269 -0.149 0.266 63 V C -1.191 174.986 176.094 0.137 0.000 1.048 63 V CA -1.063 61.373 62.300 0.227 0.000 0.842 63 V CB -1.062 30.886 31.823 0.208 0.000 1.064 63 V HN 0.781 8.938 8.190 0.133 0.113 0.472 64 V N 3.190 123.179 119.914 0.125 0.000 2.680 64 V HA 0.504 4.672 4.120 0.080 0.000 0.309 64 V C -1.631 174.514 176.094 0.084 0.000 1.052 64 V CA -3.518 58.838 62.300 0.093 0.000 0.908 64 V CB 2.921 34.795 31.823 0.086 0.000 1.001 64 V HN 0.315 8.588 8.190 0.138 0.000 0.431 65 E N 5.280 125.519 120.200 0.066 0.000 2.491 65 E HA -0.284 4.283 4.350 0.062 -0.179 0.250 65 E C -0.084 176.551 176.600 0.057 0.000 1.061 65 E CA 0.510 56.944 56.400 0.058 0.000 0.942 65 E CB -0.084 29.642 29.700 0.043 0.000 0.957 65 E HN 0.354 8.749 8.360 0.059 0.000 0.480 66 G N 7.150 115.989 108.800 0.066 0.000 3.229 66 G HA2 -0.061 3.951 3.960 0.086 0.000 0.165 66 G HA3 -0.061 3.935 3.960 0.060 0.000 0.165 66 G C -0.615 174.306 174.900 0.036 0.000 1.753 66 G CA 0.294 45.432 45.100 0.063 0.000 1.054 66 G HN -0.064 8.270 8.290 0.073 0.000 0.544 67 E N 0.646 120.860 120.200 0.023 0.000 2.101 67 E HA -0.194 4.152 4.350 -0.005 0.000 0.194 67 E C 1.169 177.770 176.600 0.002 0.000 0.950 67 E CA 1.422 57.819 56.400 -0.005 0.000 0.917 67 E CB 0.048 29.721 29.700 -0.045 0.000 0.963 67 E HN 0.289 8.670 8.360 0.035 0.000 0.476 68 K N -1.235 119.169 120.400 0.006 0.000 2.243 68 K HA 0.140 4.462 4.320 0.004 0.000 0.201 68 K C 0.381 177.003 176.600 0.037 0.000 1.051 68 K CA 1.101 57.396 56.287 0.014 0.000 0.970 68 K CB 0.386 32.891 32.500 0.009 0.000 0.755 68 K HN 0.139 8.389 8.250 0.001 0.000 0.465 69 G N -1.845 106.991 108.800 0.060 0.000 3.311 69 G HA2 0.064 4.071 3.960 0.077 0.000 0.130 69 G HA3 0.064 4.056 3.960 0.053 0.000 0.130 69 G C -2.393 172.556 174.900 0.081 0.000 1.323 69 G CA 0.297 45.438 45.100 0.068 0.000 1.262 69 G HN -0.611 7.682 8.290 0.067 0.037 0.678 70 A N 0.604 123.490 122.820 0.112 0.000 2.515 70 A HA 0.913 5.522 4.320 0.101 -0.229 0.298 70 A C -2.413 175.262 177.584 0.152 0.000 1.059 70 A CA -0.742 51.362 52.037 0.112 0.000 0.698 70 A CB 2.940 21.995 19.000 0.092 0.000 1.289 70 A HN -0.500 7.733 8.150 0.138 0.000 0.404 71 E N -0.001 120.282 120.200 0.139 0.000 2.538 71 E HA 0.969 5.573 4.350 0.190 -0.140 0.232 71 E C -1.701 174.974 176.600 0.126 0.000 0.830 71 E CA -2.416 54.078 56.400 0.156 0.000 0.916 71 E CB 3.661 33.456 29.700 0.159 0.000 1.567 71 E HN 0.931 9.253 8.360 0.119 0.110 0.389 72 A N -1.832 121.065 122.820 0.129 0.000 2.459 72 A HA 0.943 5.654 4.320 0.183 -0.281 0.296 72 A C -2.067 175.600 177.584 0.139 0.000 1.039 72 A CA -1.080 51.038 52.037 0.135 0.000 0.698 72 A CB 3.293 22.321 19.000 0.047 0.000 1.261 72 A HN -0.192 8.044 8.150 0.144 0.000 0.405 73 A N 1.556 124.467 122.820 0.152 0.000 2.479 73 A HA 0.406 4.787 4.320 0.102 0.000 0.296 73 A C -1.444 176.208 177.584 0.114 0.000 1.121 73 A CA -1.397 50.709 52.037 0.115 0.000 0.743 73 A CB 3.410 22.465 19.000 0.092 0.000 1.323 73 A HN -0.218 8.046 8.150 0.189 0.000 0.415 74 N N -3.309 115.439 118.700 0.080 0.000 2.714 74 N HA -0.340 4.427 4.740 0.047 0.000 0.253 74 N C -1.251 174.303 175.510 0.074 0.000 1.024 74 N CA 1.109 54.196 53.050 0.062 0.000 0.726 74 N CB -2.027 36.487 38.487 0.045 0.000 0.908 74 N HN 0.319 8.740 8.380 0.068 0.000 0.542 75 V N 0.106 120.069 119.914 0.081 0.000 2.432 75 V HA 0.538 4.966 4.120 0.154 -0.215 0.275 75 V C 0.709 176.835 176.094 0.054 0.000 1.043 75 V CA 0.099 62.461 62.300 0.102 0.000 0.925 75 V CB 0.556 32.441 31.823 0.102 0.000 0.985 75 V HN -0.482 7.750 8.190 0.069 0.000 0.466 76 T N 5.336 119.923 114.554 0.056 0.000 3.564 76 T HA 0.543 4.899 4.350 0.009 0.000 0.266 76 T C 0.167 174.870 174.700 0.007 0.000 1.106 76 T CA -1.854 60.259 62.100 0.022 0.000 1.134 76 T CB 1.687 70.564 68.868 0.014 0.000 2.476 76 T HN 0.488 8.782 8.240 0.089 0.000 0.471 77 G N -1.334 107.467 108.800 0.002 0.000 2.349 77 G HA2 0.182 4.126 3.960 -0.027 0.000 0.294 77 G HA3 0.182 4.137 3.960 -0.010 0.000 0.294 77 G C -2.761 172.136 174.900 -0.005 0.000 1.380 77 G CA -0.048 45.045 45.100 -0.012 0.000 0.811 77 G HN -0.187 8.107 8.290 0.006 0.000 0.519 78 P HA 0.038 4.459 4.420 0.002 0.000 0.242 78 P C -0.682 176.619 177.300 0.002 0.000 1.197 78 P CA 0.093 63.193 63.100 0.001 0.000 0.765 78 P CB 0.570 32.272 31.700 0.003 0.000 0.936 79 G N 0.000 108.799 108.800 -0.001 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 79 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 79 G HN 0.000 8.221 8.290 -0.006 0.066 0.925