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 2pdz_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRRVTVRKAD AGGLGISIKG GRENKMPILI SKIFKGLAAD QTEALFVGDA DATA SEQUENCE ILSVNGEDLS SATHDEAVQA LKKTGKEVVL EVKYMK 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 R HA 0.000 4.395 4.340 0.091 0.000 0.208 1 R C 0.000 176.364 176.300 0.107 0.000 0.893 1 R CA 0.000 56.150 56.100 0.084 0.000 0.921 1 R CB 0.000 30.332 30.300 0.054 0.000 0.687 2 R N -2.244 118.310 120.500 0.090 0.000 2.733 2 R HA 0.339 4.741 4.340 0.103 0.000 0.272 2 R C -2.255 174.065 176.300 0.035 0.000 1.029 2 R CA -0.992 55.163 56.100 0.092 0.000 0.888 2 R CB 5.174 35.559 30.300 0.142 0.000 1.251 2 R HN 0.662 8.973 8.270 0.068 0.000 0.464 3 R N 0.159 120.670 120.500 0.018 0.000 2.515 3 R HA 0.345 4.669 4.340 -0.025 0.000 0.291 3 R C -2.171 174.100 176.300 -0.048 0.000 1.046 3 R CA -0.879 55.211 56.100 -0.016 0.000 0.914 3 R CB 1.865 32.165 30.300 -0.000 0.000 1.191 3 R HN 0.250 8.544 8.270 0.040 0.000 0.435 4 V N 4.943 124.804 119.914 -0.088 0.000 2.709 4 V HA 0.297 4.354 4.120 -0.105 0.000 0.308 4 V C -1.684 174.350 176.094 -0.100 0.000 1.062 4 V CA -1.467 60.758 62.300 -0.126 0.000 0.901 4 V CB 4.243 35.922 31.823 -0.239 0.000 1.003 4 V HN 0.639 8.778 8.190 -0.085 0.000 0.425 5 T N 9.129 123.633 114.554 -0.083 0.000 2.791 5 T HA 0.302 4.783 4.350 -0.063 -0.168 0.288 5 T C -1.107 173.553 174.700 -0.067 0.000 0.999 5 T CA -0.355 61.707 62.100 -0.064 0.000 0.952 5 T CB 0.842 69.684 68.868 -0.044 0.000 0.938 5 T HN 0.372 8.564 8.240 -0.081 0.000 0.444 6 V N 8.087 127.961 119.914 -0.067 0.000 2.333 6 V HA 0.150 4.233 4.120 -0.061 0.000 0.274 6 V C -0.652 175.416 176.094 -0.043 0.000 1.028 6 V CA -1.473 60.791 62.300 -0.060 0.000 0.851 6 V CB 0.894 32.676 31.823 -0.069 0.000 1.000 6 V HN 0.515 8.563 8.190 -0.067 0.103 0.456 7 R N 7.813 128.291 120.500 -0.035 0.000 2.442 7 R HA -0.015 4.432 4.340 -0.027 -0.123 0.291 7 R C -0.243 176.042 176.300 -0.025 0.000 1.069 7 R CA 0.463 56.547 56.100 -0.027 0.000 1.022 7 R CB 0.002 30.288 30.300 -0.022 0.000 0.976 7 R HN 0.459 8.707 8.270 -0.036 0.000 0.443 8 K N 5.994 126.380 120.400 -0.024 0.000 2.797 8 K HA -0.239 4.065 4.320 -0.025 0.000 0.307 8 K C -0.179 176.409 176.600 -0.019 0.000 1.072 8 K CA 1.267 57.541 56.287 -0.023 0.000 0.981 8 K CB 0.637 33.124 32.500 -0.021 0.000 1.078 8 K HN 0.073 8.309 8.250 -0.023 0.000 0.459 9 A N -1.903 120.906 122.820 -0.018 0.000 6.500 9 A HA -0.240 4.071 4.320 -0.015 0.000 0.250 9 A C -1.696 175.879 177.584 -0.015 0.000 2.143 9 A CA 0.854 52.882 52.037 -0.015 0.000 0.705 9 A CB -0.279 18.713 19.000 -0.013 0.000 1.015 9 A HN 0.000 8.139 8.150 -0.019 0.000 0.374 10 D N -3.746 116.647 120.400 -0.012 0.000 5.864 10 D HA -0.317 4.318 4.640 -0.008 0.000 0.244 10 D C 0.011 176.304 176.300 -0.011 0.000 1.511 10 D CA 0.423 54.417 54.000 -0.010 0.000 1.451 10 D CB -0.571 40.224 40.800 -0.009 0.000 0.732 10 D HN 0.010 8.373 8.370 -0.011 0.000 0.394 11 A N 3.782 126.596 122.820 -0.010 0.000 1.344 11 A HA -0.428 3.886 4.320 -0.010 0.000 0.222 11 A C 0.758 178.331 177.584 -0.018 0.000 0.364 11 A CA 1.472 53.502 52.037 -0.012 0.000 1.096 11 A CB -0.698 18.296 19.000 -0.010 0.000 1.468 11 A HN 0.439 8.584 8.150 -0.008 0.000 0.722 12 G N 0.248 109.035 108.800 -0.021 0.000 2.793 12 G HA2 -0.144 3.802 3.960 -0.024 0.000 0.197 12 G HA3 -0.144 3.800 3.960 -0.027 0.000 0.197 12 G C -0.302 174.577 174.900 -0.035 0.000 2.112 12 G CA -0.440 44.644 45.100 -0.026 0.000 1.556 12 G HN 0.493 8.704 8.290 -0.020 0.066 0.534 13 G N 0.647 109.420 108.800 -0.045 0.000 2.690 13 G HA2 -0.055 3.867 3.960 -0.064 0.000 0.239 13 G HA3 -0.055 3.854 3.960 -0.086 0.000 0.239 13 G C -0.028 174.840 174.900 -0.053 0.000 1.233 13 G CA -0.692 44.370 45.100 -0.064 0.000 0.847 13 G HN -0.015 8.248 8.290 -0.044 0.000 0.588 14 L N 0.405 121.593 121.223 -0.058 0.000 2.513 14 L HA 0.090 4.413 4.340 -0.028 0.000 0.222 14 L C 0.314 177.177 176.870 -0.011 0.000 1.096 14 L CA 0.389 55.209 54.840 -0.034 0.000 0.857 14 L CB 0.560 42.599 42.059 -0.034 0.000 1.026 14 L HN 0.199 8.385 8.230 -0.073 0.000 0.469 15 G N -0.985 107.788 108.800 -0.044 0.000 2.402 15 G HA2 -0.292 3.562 3.960 -0.177 0.000 0.241 15 G HA3 -0.292 3.744 3.960 0.126 0.000 0.241 15 G C -1.871 173.169 174.900 0.235 0.000 0.871 15 G CA 0.603 45.733 45.100 0.051 0.000 1.232 15 G HN -0.252 7.938 8.290 -0.110 0.034 0.369 16 I N 1.090 121.844 120.570 0.306 0.000 2.767 16 I HA 0.123 4.596 4.170 0.310 -0.117 0.281 16 I C -2.865 173.424 176.117 0.286 0.000 1.532 16 I CA -0.154 61.316 61.300 0.283 0.000 1.103 16 I CB 2.608 40.663 38.000 0.092 0.000 1.466 16 I HN -0.485 7.796 8.210 0.118 0.000 0.421 17 S N 9.487 125.388 115.700 0.334 0.000 2.532 17 S HA 0.484 5.099 4.470 0.242 0.000 0.318 17 S C -1.028 173.661 174.600 0.148 0.000 1.083 17 S CA -2.517 55.846 58.200 0.272 0.000 1.131 17 S CB 0.212 63.633 63.200 0.368 0.000 0.973 17 S HN 0.534 9.011 8.310 0.278 0.000 0.468 18 I N 2.729 123.364 120.570 0.108 0.000 2.720 18 I HA 0.049 4.248 4.170 0.049 0.000 0.287 18 I C -1.090 175.136 176.117 0.183 0.000 1.090 18 I CA -0.262 61.075 61.300 0.062 0.000 1.384 18 I CB 0.476 38.422 38.000 -0.091 0.000 1.420 18 I HN 0.059 8.327 8.210 0.096 0.000 0.575 19 K N 4.699 125.192 120.400 0.153 0.000 2.541 19 K HA 0.268 4.760 4.320 0.286 0.000 0.250 19 K C -1.437 175.272 176.600 0.182 0.000 0.950 19 K CA -0.686 55.721 56.287 0.199 0.000 0.805 19 K CB 2.810 35.378 32.500 0.112 0.000 1.166 19 K HN 0.621 8.797 8.250 0.092 0.129 0.430 20 G N 2.877 111.833 108.800 0.261 0.000 2.398 20 G HA2 0.081 4.107 3.960 0.110 0.000 0.251 20 G HA3 0.081 4.124 3.960 0.140 0.000 0.251 20 G C -2.319 172.709 174.900 0.214 0.000 1.277 20 G CA 0.375 45.580 45.100 0.176 0.000 0.927 20 G HN -0.425 8.072 8.290 0.344 0.000 0.477 21 G N -2.724 106.165 108.800 0.148 0.000 2.270 21 G HA2 -0.011 4.150 3.960 0.195 0.000 0.295 21 G HA3 -0.011 4.011 3.960 0.103 0.000 0.295 21 G C -0.479 174.466 174.900 0.076 0.000 1.732 21 G CA 0.308 45.488 45.100 0.133 0.000 0.909 21 G HN -0.540 7.814 8.290 0.108 0.000 0.730 22 R N 1.887 122.427 120.500 0.066 0.000 2.241 22 R HA -0.364 3.998 4.340 0.037 0.000 0.224 22 R C 1.224 177.544 176.300 0.033 0.000 1.101 22 R CA 2.189 58.314 56.100 0.042 0.000 0.995 22 R CB 0.020 30.341 30.300 0.036 0.000 0.870 22 R HN 0.565 8.884 8.270 0.081 0.000 0.463 23 E N -4.337 115.883 120.200 0.034 0.000 2.494 23 E HA -0.110 4.252 4.350 0.020 0.000 0.193 23 E C 0.523 177.135 176.600 0.021 0.000 1.074 23 E CA 1.022 57.436 56.400 0.023 0.000 0.867 23 E CB -1.029 28.682 29.700 0.019 0.000 0.924 23 E HN 0.213 8.539 8.360 0.043 0.059 0.502 24 N N -0.536 118.180 118.700 0.026 0.000 2.301 24 N HA 0.088 4.839 4.740 0.018 0.000 0.247 24 N C -1.249 174.276 175.510 0.025 0.000 1.347 24 N CA 0.212 53.276 53.050 0.023 0.000 0.844 24 N CB 0.948 39.450 38.487 0.025 0.000 1.332 24 N HN -0.356 7.855 8.380 0.032 0.188 0.494 25 K N -1.710 118.705 120.400 0.025 0.000 3.653 25 K HA -0.387 3.946 4.320 0.023 0.000 0.275 25 K C -1.659 174.958 176.600 0.028 0.000 0.962 25 K CA 1.003 57.304 56.287 0.024 0.000 0.773 25 K CB -2.243 30.269 32.500 0.019 0.000 1.463 25 K HN -0.345 7.920 8.250 0.025 0.000 0.450 26 M N -0.372 119.249 119.600 0.034 0.000 2.206 26 M HA 0.425 4.927 4.480 0.036 0.000 0.272 26 M C -2.332 173.990 176.300 0.037 0.000 1.012 26 M CA -2.584 52.739 55.300 0.039 0.000 0.986 26 M CB 3.679 36.309 32.600 0.050 0.000 1.740 26 M HN -0.340 7.971 8.290 0.035 0.000 0.472 27 P HA 0.149 4.579 4.420 0.017 0.000 0.246 27 P C -1.643 175.666 177.300 0.014 0.000 1.675 27 P CA -0.421 62.691 63.100 0.022 0.000 0.908 27 P CB -1.961 29.754 31.700 0.024 0.000 1.890 28 I N -4.629 115.950 120.570 0.014 0.000 6.382 28 I HA -0.534 3.638 4.170 0.004 0.000 0.126 28 I C -1.859 174.260 176.117 0.003 0.000 1.458 28 I CA -0.389 60.903 61.300 -0.013 0.000 2.495 28 I CB -2.332 35.624 38.000 -0.073 0.000 2.764 28 I HN 0.519 8.662 8.210 0.029 0.084 0.289 29 L N 6.354 127.598 121.223 0.036 0.000 2.282 29 L HA 0.423 4.946 4.340 0.043 -0.158 0.288 29 L C -0.550 176.349 176.870 0.050 0.000 1.033 29 L CA -1.836 53.033 54.840 0.047 0.000 0.807 29 L CB 2.176 44.272 42.059 0.062 0.000 1.209 29 L HN -0.452 7.811 8.230 0.055 0.000 0.423 30 I N 7.484 128.079 120.570 0.042 0.000 2.710 30 I HA -0.293 3.901 4.170 0.039 0.000 0.286 30 I C -0.225 175.926 176.117 0.057 0.000 1.181 30 I CA 2.011 63.337 61.300 0.042 0.000 1.430 30 I CB -0.164 37.852 38.000 0.026 0.000 1.367 30 I HN 0.295 8.410 8.210 0.038 0.118 0.577 31 S N 6.313 122.042 115.700 0.049 0.000 2.604 31 S HA 0.144 4.638 4.470 0.040 0.000 0.235 31 S C -0.618 173.973 174.600 -0.015 0.000 1.043 31 S CA -0.354 57.865 58.200 0.032 0.000 0.997 31 S CB 1.247 64.472 63.200 0.042 0.000 0.956 31 S HN 0.396 8.739 8.310 0.055 0.000 0.535 32 K N 1.432 121.808 120.400 -0.041 0.000 2.695 32 K HA 0.125 4.332 4.320 -0.189 0.000 0.255 32 K C -2.439 174.032 176.600 -0.215 0.000 1.016 32 K CA -0.198 55.972 56.287 -0.195 0.000 0.928 32 K CB 2.430 34.753 32.500 -0.295 0.000 1.235 32 K HN -0.741 7.512 8.250 0.005 0.000 0.467 33 I N 5.417 125.892 120.570 -0.159 0.000 2.276 33 I HA 0.051 4.248 4.170 0.046 0.000 0.290 33 I C -0.599 175.469 176.117 -0.081 0.000 1.109 33 I CA -2.365 58.907 61.300 -0.046 0.000 1.229 33 I CB -1.742 36.262 38.000 0.007 0.000 1.452 33 I HN 0.287 8.417 8.210 -0.133 0.000 0.497 34 F N 7.974 127.930 119.950 0.009 0.000 2.629 34 F HA -0.282 4.253 4.527 0.013 0.000 0.369 34 F C -0.256 175.548 175.800 0.007 0.000 1.125 34 F CA 1.472 59.478 58.000 0.009 0.000 1.330 34 F CB 0.839 39.841 39.000 0.004 0.000 1.071 34 F HN -0.386 8.120 8.300 0.343 0.000 0.595 35 K N -0.323 120.170 120.400 0.155 0.000 2.127 35 K HA -0.140 4.457 4.320 0.076 -0.232 0.240 35 K C 1.012 177.669 176.600 0.096 0.000 1.024 35 K CA -0.665 55.679 56.287 0.095 0.000 0.918 35 K CB 0.584 33.121 32.500 0.061 0.000 1.108 35 K HN -0.126 8.213 8.250 0.147 0.000 0.485 36 G N -1.718 107.119 108.800 0.061 0.000 2.249 36 G HA2 -0.331 3.649 3.960 0.034 0.000 0.273 36 G HA3 -0.331 3.656 3.960 0.045 0.000 0.273 36 G C -1.027 173.898 174.900 0.041 0.000 1.036 36 G CA 0.964 46.091 45.100 0.045 0.000 0.824 36 G HN 0.293 8.614 8.290 0.051 0.000 0.504 37 L N -3.693 117.558 121.223 0.046 0.000 2.359 37 L HA 0.195 4.545 4.340 0.016 0.000 0.256 37 L C -0.601 176.278 176.870 0.015 0.000 1.026 37 L CA -2.150 52.709 54.840 0.032 0.000 0.828 37 L CB 2.519 44.614 42.059 0.060 0.000 1.406 37 L HN -0.879 7.362 8.230 0.052 0.021 0.413 38 A N 0.923 123.742 122.820 -0.001 0.000 1.859 38 A HA -0.392 3.918 4.320 -0.016 0.000 0.218 38 A C 2.123 179.692 177.584 -0.025 0.000 1.209 38 A CA 3.597 55.625 52.037 -0.016 0.000 0.639 38 A CB -0.503 18.483 19.000 -0.023 0.000 0.835 38 A HN 0.745 8.892 8.150 -0.005 0.000 0.450 39 A N -1.104 121.701 122.820 -0.026 0.000 1.884 39 A HA -0.467 3.798 4.320 -0.092 0.000 0.219 39 A C 1.700 179.252 177.584 -0.053 0.000 1.197 39 A CA 3.241 55.244 52.037 -0.055 0.000 0.637 39 A CB -1.083 17.900 19.000 -0.029 0.000 0.827 39 A HN -0.511 7.630 8.150 -0.015 0.000 0.450 40 D N -3.013 117.385 120.400 -0.002 0.000 2.363 40 D HA -0.106 4.535 4.640 0.001 0.000 0.220 40 D C 0.846 177.153 176.300 0.012 0.000 0.994 40 D CA 1.345 55.352 54.000 0.012 0.000 0.890 40 D CB 0.220 41.050 40.800 0.049 0.000 0.906 40 D HN 0.274 8.659 8.370 0.026 0.000 0.530 41 Q N -3.328 116.473 119.800 0.002 0.000 2.198 41 Q HA 0.177 4.525 4.340 0.014 0.000 0.209 41 Q C 0.580 176.574 176.000 -0.009 0.000 0.848 41 Q CA 0.805 56.610 55.803 0.004 0.000 0.974 41 Q CB 0.169 28.911 28.738 0.007 0.000 1.115 41 Q HN -0.127 7.950 8.270 -0.005 0.191 0.494 42 T N 1.879 116.415 114.554 -0.030 0.000 3.176 42 T HA 0.050 4.384 4.350 -0.026 0.000 0.263 42 T C -0.755 173.922 174.700 -0.039 0.000 1.021 42 T CA -0.944 61.131 62.100 -0.041 0.000 0.905 42 T CB 0.086 68.911 68.868 -0.070 0.000 1.057 42 T HN -0.685 7.466 8.240 -0.041 0.064 0.558 43 E N -0.761 119.432 120.200 -0.010 0.000 2.210 43 E HA -0.366 4.031 4.350 0.079 0.000 0.201 43 E C -1.565 175.045 176.600 0.016 0.000 1.339 43 E CA 1.436 57.858 56.400 0.038 0.000 0.699 43 E CB -1.153 28.573 29.700 0.044 0.000 1.126 43 E HN 0.256 8.543 8.360 -0.002 0.072 0.355 44 A N -4.602 118.131 122.820 -0.145 0.000 1.595 44 A HA 0.071 4.221 4.320 -0.282 0.000 0.199 44 A C -1.127 175.618 177.584 -1.398 0.000 1.987 44 A CA 0.586 52.294 52.037 -0.548 0.000 1.632 44 A CB 1.170 19.984 19.000 -0.310 0.000 1.535 44 A HN 0.034 8.094 8.150 -0.151 0.000 0.299 45 L N 3.093 123.886 121.223 -0.716 0.000 2.505 45 L HA 0.075 3.977 4.340 -0.730 0.000 0.275 45 L C -1.696 174.885 176.870 -0.482 0.000 1.264 45 L CA 0.228 54.697 54.840 -0.617 0.000 1.148 45 L CB -2.484 39.407 42.059 -0.281 0.000 1.377 45 L HN -0.186 7.794 8.230 -0.416 0.000 0.442 46 F N 0.575 120.432 119.950 -0.155 0.000 2.507 46 F HA 0.309 4.812 4.527 -0.040 0.000 0.327 46 F C -0.885 174.871 175.800 -0.072 0.000 1.068 46 F CA -2.992 54.954 58.000 -0.089 0.000 0.965 46 F CB 1.052 40.023 39.000 -0.049 0.000 1.192 46 F HN -0.172 7.161 8.300 -1.923 -0.187 0.476 47 V N -0.238 119.814 119.914 0.231 0.000 3.524 47 V HA -0.337 3.844 4.120 0.102 0.000 0.303 47 V C 1.410 177.660 176.094 0.259 0.000 1.130 47 V CA 1.510 63.908 62.300 0.164 0.000 1.225 47 V CB 0.352 32.237 31.823 0.103 0.000 1.056 47 V HN -0.048 8.263 8.190 0.202 0.000 0.495 48 G N 1.997 110.913 108.800 0.194 0.000 2.198 48 G HA2 -0.372 3.687 3.960 0.166 0.000 0.257 48 G HA3 -0.372 3.765 3.960 0.295 0.000 0.257 48 G C -1.641 173.439 174.900 0.300 0.000 1.042 48 G CA 0.452 45.698 45.100 0.244 0.000 0.791 48 G HN 0.412 8.681 8.290 0.130 0.100 0.502 49 D N 0.601 121.102 120.400 0.169 0.000 2.472 49 D HA 0.312 5.034 4.640 0.137 0.000 0.234 49 D C -1.346 174.984 176.300 0.051 0.000 1.088 49 D CA -1.497 52.555 54.000 0.087 0.000 0.882 49 D CB 0.252 41.024 40.800 -0.047 0.000 1.037 49 D HN -0.695 7.730 8.370 0.127 0.020 0.520 50 A N 5.566 128.430 122.820 0.074 0.000 2.410 50 A HA 0.372 4.896 4.320 0.033 -0.184 0.292 50 A C -0.229 177.364 177.584 0.015 0.000 1.232 50 A CA -0.859 51.203 52.037 0.043 0.000 0.893 50 A CB 0.241 19.276 19.000 0.058 0.000 1.131 50 A HN -0.014 8.120 8.150 0.116 0.086 0.530 51 I N 5.515 126.078 120.570 -0.011 0.000 2.496 51 I HA 0.059 4.451 4.170 -0.029 -0.240 0.285 51 I C -0.300 175.807 176.117 -0.018 0.000 1.080 51 I CA 1.049 62.333 61.300 -0.027 0.000 1.404 51 I CB 0.312 38.282 38.000 -0.050 0.000 1.403 51 I HN 0.430 8.630 8.210 -0.017 0.000 0.539 52 L N 5.199 126.414 121.223 -0.013 0.000 3.016 52 L HA 0.336 4.672 4.340 -0.007 0.000 0.267 52 L C -0.980 175.883 176.870 -0.012 0.000 1.182 52 L CA -1.140 53.695 54.840 -0.007 0.000 0.997 52 L CB 0.139 42.200 42.059 0.003 0.000 1.354 52 L HN 0.122 8.343 8.230 -0.015 0.000 0.569 53 S N -1.335 114.353 115.700 -0.020 0.000 2.602 53 S HA 0.197 4.924 4.470 -0.019 -0.268 0.301 53 S C -2.447 172.136 174.600 -0.029 0.000 1.091 53 S CA 0.165 58.353 58.200 -0.021 0.000 0.895 53 S CB 1.907 65.098 63.200 -0.015 0.000 1.090 53 S HN -0.746 7.548 8.310 -0.026 0.000 0.449 54 V N 2.481 122.377 119.914 -0.030 0.000 2.376 54 V HA 0.539 4.762 4.120 -0.039 -0.127 0.287 54 V C 0.426 176.503 176.094 -0.028 0.000 1.015 54 V CA -2.596 59.683 62.300 -0.035 0.000 0.834 54 V CB 0.676 32.475 31.823 -0.039 0.000 1.001 54 V HN -0.120 7.960 8.190 -0.026 0.095 0.428 55 N N 7.223 125.906 118.700 -0.028 0.000 2.747 55 N HA -0.392 4.334 4.740 -0.023 0.000 0.249 55 N C -0.216 175.283 175.510 -0.018 0.000 1.107 55 N CA 1.413 54.449 53.050 -0.023 0.000 0.707 55 N CB -0.284 38.189 38.487 -0.023 0.000 1.054 55 N HN 1.225 9.466 8.380 -0.032 0.120 0.555 56 G N -5.099 103.691 108.800 -0.017 0.000 2.132 56 G HA2 -0.445 3.508 3.960 -0.012 0.000 0.228 56 G HA3 -0.445 3.508 3.960 -0.012 0.000 0.228 56 G C -1.221 173.672 174.900 -0.012 0.000 1.000 56 G CA 0.136 45.228 45.100 -0.013 0.000 0.693 56 G HN 0.298 8.560 8.290 -0.020 0.016 0.515 57 E N 0.419 120.611 120.200 -0.015 0.000 2.261 57 E HA 0.196 4.540 4.350 -0.011 0.000 0.239 57 E C -0.852 175.740 176.600 -0.013 0.000 0.991 57 E CA -2.374 54.018 56.400 -0.013 0.000 0.847 57 E CB 0.034 29.724 29.700 -0.016 0.000 1.223 57 E HN -0.306 7.966 8.360 -0.018 0.078 0.446 58 D N 4.603 124.998 120.400 -0.009 0.000 2.659 58 D HA -0.255 4.543 4.640 -0.007 -0.162 0.275 58 D C 0.161 176.456 176.300 -0.007 0.000 1.407 58 D CA 0.921 54.916 54.000 -0.007 0.000 1.033 58 D CB -1.312 39.486 40.800 -0.003 0.000 1.139 58 D HN 0.155 8.521 8.370 -0.008 0.000 0.565 59 L N 3.781 124.997 121.223 -0.011 0.000 2.552 59 L HA -0.112 4.221 4.340 -0.011 0.000 0.227 59 L C 1.949 178.816 176.870 -0.005 0.000 1.146 59 L CA 0.636 55.469 54.840 -0.012 0.000 0.858 59 L CB -0.189 41.856 42.059 -0.023 0.000 0.969 59 L HN 0.078 8.260 8.230 -0.013 0.040 0.451 60 S N 0.653 116.352 115.700 -0.001 0.000 2.392 60 S HA -0.360 4.114 4.470 0.006 0.000 0.232 60 S C 0.836 175.440 174.600 0.007 0.000 1.041 60 S CA 3.256 61.459 58.200 0.005 0.000 1.026 60 S CB -0.300 62.903 63.200 0.005 0.000 0.845 60 S HN -0.538 7.712 8.310 -0.002 0.059 0.465 61 S N 0.826 116.529 115.700 0.005 0.000 2.561 61 S HA 0.126 4.602 4.470 0.010 0.000 0.245 61 S C -1.533 173.072 174.600 0.008 0.000 1.001 61 S CA -0.328 57.876 58.200 0.007 0.000 1.002 61 S CB 0.688 63.891 63.200 0.006 0.000 0.805 61 S HN -0.637 7.657 8.310 0.003 0.018 0.458 62 A N 0.788 123.612 122.820 0.007 0.000 2.356 62 A HA 0.341 4.668 4.320 0.010 0.000 0.323 62 A C -1.710 175.885 177.584 0.019 0.000 1.119 62 A CA -1.257 50.786 52.037 0.009 0.000 0.790 62 A CB 2.322 21.321 19.000 -0.001 0.000 1.273 62 A HN -0.021 7.946 8.150 0.006 0.186 0.452 63 T N -1.387 113.185 114.554 0.030 0.000 2.824 63 T HA 0.032 4.492 4.350 0.058 -0.074 0.277 63 T C 0.624 175.375 174.700 0.084 0.000 0.975 63 T CA -1.943 60.192 62.100 0.058 0.000 0.966 63 T CB 1.429 70.332 68.868 0.058 0.000 1.054 63 T HN -0.269 7.986 8.240 0.026 0.000 0.533 64 H N 0.651 119.726 119.070 0.008 0.000 2.489 64 H HA -0.390 4.172 4.556 0.010 0.000 0.295 64 H C 1.546 176.878 175.328 0.008 0.000 1.082 64 H CA 4.371 60.425 56.048 0.010 0.000 1.295 64 H CB 0.165 29.935 29.762 0.012 0.000 1.380 64 H HN 0.599 9.000 8.280 0.203 0.000 0.548 65 D N -2.313 118.211 120.400 0.207 0.000 2.162 65 D HA -0.190 4.569 4.640 0.198 0.000 0.203 65 D C 2.182 178.512 176.300 0.050 0.000 0.967 65 D CA 3.720 57.803 54.000 0.139 0.000 0.840 65 D CB -0.344 40.513 40.800 0.094 0.000 0.972 65 D HN 0.373 8.812 8.370 0.178 0.038 0.482 66 E N -0.592 119.626 120.200 0.030 0.000 2.204 66 E HA -0.250 4.104 4.350 0.006 0.000 0.194 66 E C 1.816 178.403 176.600 -0.022 0.000 0.989 66 E CA 2.486 58.889 56.400 0.004 0.000 0.824 66 E CB -0.122 29.582 29.700 0.007 0.000 0.756 66 E HN -0.663 7.630 8.360 0.044 0.094 0.477 67 A N -0.844 121.945 122.820 -0.052 0.000 1.935 67 A HA -0.128 4.154 4.320 -0.065 0.000 0.214 67 A C 1.530 179.054 177.584 -0.099 0.000 1.178 67 A CA 2.939 54.922 52.037 -0.090 0.000 0.640 67 A CB -0.243 18.669 19.000 -0.147 0.000 0.825 67 A HN -0.403 7.594 8.150 -0.048 0.124 0.447 68 V N -1.144 118.705 119.914 -0.110 0.000 2.667 68 V HA -0.465 3.605 4.120 -0.084 0.000 0.252 68 V C 2.040 178.117 176.094 -0.027 0.000 1.065 68 V CA 3.919 66.178 62.300 -0.068 0.000 1.083 68 V CB -0.646 31.167 31.823 -0.016 0.000 0.692 68 V HN -0.549 7.571 8.190 -0.116 0.000 0.468 69 Q N -0.496 119.295 119.800 -0.016 0.000 2.119 69 Q HA -0.366 3.972 4.340 -0.004 0.000 0.201 69 Q C 2.049 178.038 176.000 -0.018 0.000 0.972 69 Q CA 3.566 59.364 55.803 -0.009 0.000 0.847 69 Q CB -0.208 28.529 28.738 -0.002 0.000 0.903 69 Q HN -0.265 7.971 8.270 -0.015 0.024 0.433 70 A N -0.682 122.123 122.820 -0.025 0.000 1.872 70 A HA -0.200 4.107 4.320 -0.022 0.000 0.214 70 A C 1.117 178.683 177.584 -0.031 0.000 1.187 70 A CA 2.594 54.615 52.037 -0.027 0.000 0.614 70 A CB -0.477 18.505 19.000 -0.031 0.000 0.826 70 A HN -0.723 7.409 8.150 -0.030 0.000 0.442 71 L N -3.677 117.523 121.223 -0.038 0.000 2.261 71 L HA -0.303 4.013 4.340 -0.040 0.000 0.216 71 L C 2.544 179.395 176.870 -0.032 0.000 1.114 71 L CA 2.067 56.884 54.840 -0.039 0.000 0.777 71 L CB -0.347 41.684 42.059 -0.046 0.000 0.910 71 L HN -0.667 7.537 8.230 -0.044 0.000 0.440 72 K N -0.630 119.754 120.400 -0.026 0.000 2.067 72 K HA -0.124 4.181 4.320 -0.025 0.000 0.203 72 K C 0.884 177.472 176.600 -0.021 0.000 1.048 72 K CA 2.140 58.413 56.287 -0.022 0.000 0.954 72 K CB 0.341 32.832 32.500 -0.015 0.000 0.737 72 K HN -0.421 7.654 8.250 -0.025 0.160 0.444 73 K N 0.128 120.517 120.400 -0.019 0.000 3.045 73 K HA 0.214 4.523 4.320 -0.018 0.000 0.214 73 K C -1.082 175.506 176.600 -0.019 0.000 1.213 73 K CA -1.229 55.048 56.287 -0.018 0.000 1.111 73 K CB -0.511 31.981 32.500 -0.014 0.000 1.454 73 K HN -0.597 7.641 8.250 -0.019 0.000 0.498 74 T N -1.110 113.431 114.554 -0.023 0.000 2.754 74 T HA 0.025 4.361 4.350 -0.024 0.000 0.286 74 T C 0.166 174.854 174.700 -0.021 0.000 0.997 74 T CA -0.929 61.157 62.100 -0.024 0.000 0.982 74 T CB 1.573 70.424 68.868 -0.028 0.000 1.027 74 T HN -0.800 7.375 8.240 -0.024 0.051 0.529 75 G N -2.364 106.424 108.800 -0.021 0.000 2.583 75 G HA2 0.063 4.013 3.960 -0.016 0.000 0.280 75 G HA3 0.063 4.012 3.960 -0.017 0.000 0.280 75 G C -0.565 174.323 174.900 -0.019 0.000 1.376 75 G CA -1.350 43.739 45.100 -0.018 0.000 1.043 75 G HN -0.117 8.159 8.290 -0.022 0.000 0.538 76 K N -0.891 119.499 120.400 -0.017 0.000 2.034 76 K HA -0.245 4.065 4.320 -0.016 0.000 0.214 76 K C -0.270 176.318 176.600 -0.019 0.000 1.051 76 K CA 2.424 58.701 56.287 -0.017 0.000 0.931 76 K CB 0.161 32.653 32.500 -0.014 0.000 0.715 76 K HN 0.308 8.549 8.250 -0.015 0.000 0.446 77 E N -3.841 116.347 120.200 -0.020 0.000 2.113 77 E HA 0.083 4.418 4.350 -0.025 0.000 0.273 77 E C -1.463 175.121 176.600 -0.028 0.000 0.924 77 E CA -2.097 54.288 56.400 -0.024 0.000 0.764 77 E CB 0.584 30.271 29.700 -0.021 0.000 1.104 77 E HN -0.374 7.974 8.360 -0.018 0.000 0.406 78 V N 7.470 127.364 119.914 -0.034 0.000 2.149 78 V HA -0.047 4.052 4.120 -0.035 0.000 0.245 78 V C -0.938 175.129 176.094 -0.045 0.000 1.349 78 V CA -0.625 61.651 62.300 -0.039 0.000 1.289 78 V CB -1.456 30.341 31.823 -0.044 0.000 1.401 78 V HN 0.756 8.821 8.190 -0.035 0.104 0.501 79 V N 8.477 128.367 119.914 -0.039 0.000 2.425 79 V HA -0.194 3.997 4.120 -0.045 -0.098 0.276 79 V C -1.519 174.547 176.094 -0.046 0.000 1.017 79 V CA 0.397 62.673 62.300 -0.041 0.000 1.062 79 V CB -1.125 30.680 31.823 -0.030 0.000 0.997 79 V HN -0.090 8.050 8.190 -0.033 0.031 0.476 80 L N 8.757 129.944 121.223 -0.060 0.000 2.319 80 L HA 0.543 5.004 4.340 -0.053 -0.154 0.281 80 L C -1.502 175.330 176.870 -0.063 0.000 1.005 80 L CA -1.637 53.164 54.840 -0.065 0.000 0.828 80 L CB 2.198 44.206 42.059 -0.086 0.000 1.227 80 L HN 1.311 9.388 8.230 -0.069 0.112 0.415 81 E N 6.033 126.207 120.200 -0.044 0.000 2.324 81 E HA 0.056 4.389 4.350 -0.029 0.000 0.271 81 E C -1.591 174.989 176.600 -0.033 0.000 1.028 81 E CA 0.018 56.400 56.400 -0.031 0.000 0.890 81 E CB 0.989 30.679 29.700 -0.017 0.000 1.004 81 E HN 0.719 8.951 8.360 -0.038 0.105 0.431 82 V N 5.545 125.443 119.914 -0.028 0.000 2.914 82 V HA 0.391 4.639 4.120 -0.021 -0.140 0.314 82 V C -2.605 173.512 176.094 0.039 0.000 1.084 82 V CA -3.237 59.051 62.300 -0.019 0.000 0.963 82 V CB 4.377 36.149 31.823 -0.086 0.000 1.025 82 V HN 0.247 8.319 8.190 -0.022 0.105 0.432 83 K N 7.246 127.685 120.400 0.066 0.000 2.484 83 K HA 0.263 4.652 4.320 0.114 0.000 0.226 83 K C -1.178 175.541 176.600 0.198 0.000 1.031 83 K CA -2.060 54.294 56.287 0.111 0.000 1.026 83 K CB 0.767 33.313 32.500 0.076 0.000 1.412 83 K HN 0.272 8.487 8.250 0.050 0.065 0.492 84 Y N 6.428 126.792 120.300 0.106 0.000 2.810 84 Y HA -0.166 4.795 4.550 0.164 -0.313 0.332 84 Y C 0.112 176.038 175.900 0.043 0.000 1.243 84 Y CA 0.448 58.614 58.100 0.109 0.000 1.537 84 Y CB 0.081 38.596 38.460 0.092 0.000 1.265 84 Y HN 0.153 8.621 8.280 0.313 0.000 0.572 85 M N 6.865 126.657 119.600 0.321 0.000 3.109 85 M HA 0.052 4.567 4.480 0.058 0.000 0.274 85 M C -1.464 174.821 176.300 -0.026 0.000 1.171 85 M CA -0.669 54.690 55.300 0.097 0.000 0.856 85 M CB 0.200 32.864 32.600 0.106 0.000 1.335 85 M HN 0.511 9.113 8.290 0.521 0.000 0.531 86 K N 0.000 120.262 120.400 -0.230 0.000 2.780 86 K HA 0.000 4.170 4.320 -0.249 0.000 0.191 86 K CA 0.000 56.091 56.287 -0.326 0.000 0.838 86 K CB 0.000 32.097 32.500 -0.672 0.000 1.064 86 K HN 0.000 8.001 8.250 -0.317 0.059 0.543