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 1py3_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADPALADVcR TKLPSQAQDT LALIAKNGPY PYNRDGVVFE NRESRLPKKG DATA SEQUENCE NGYYHEFTVV TPXXXDRGTR RVVTGGYGEQ YWSPDHYATF QEIDPRc 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 A HA 0.000 4.326 4.320 0.011 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 D N 2.385 122.794 120.400 0.016 0.000 2.372 2 D HA 0.204 4.850 4.640 0.010 0.000 0.243 2 D C -1.477 174.838 176.300 0.024 0.000 1.121 2 D CA -0.891 53.119 54.000 0.016 0.000 0.898 2 D CB 0.464 41.275 40.800 0.018 0.000 1.202 2 D HN -0.118 8.263 8.370 0.018 0.000 0.428 3 P HA -0.027 4.411 4.420 0.029 0.000 0.267 3 P C -1.281 176.046 177.300 0.044 0.000 1.205 3 P CA -0.222 62.896 63.100 0.031 0.000 0.765 3 P CB 0.531 32.249 31.700 0.030 0.000 0.828 4 A N 3.215 126.065 122.820 0.049 0.000 2.462 4 A HA -0.038 4.323 4.320 0.068 0.000 0.243 4 A C -0.082 177.549 177.584 0.078 0.000 1.076 4 A CA -0.051 52.023 52.037 0.062 0.000 0.773 4 A CB 0.397 19.430 19.000 0.054 0.000 1.010 4 A HN 0.145 8.320 8.150 0.043 0.000 0.493 5 L N 1.936 123.221 121.223 0.104 0.000 2.352 5 L HA 0.144 4.558 4.340 0.124 0.000 0.269 5 L C -0.005 176.940 176.870 0.124 0.000 1.034 5 L CA -1.208 53.712 54.840 0.132 0.000 0.806 5 L CB 0.850 43.024 42.059 0.192 0.000 1.244 5 L HN -0.028 8.269 8.230 0.111 0.000 0.447 6 A N 1.438 124.334 122.820 0.128 0.000 2.407 6 A HA 0.023 4.400 4.320 0.094 0.000 0.248 6 A C -1.261 176.403 177.584 0.134 0.000 1.082 6 A CA -0.146 51.960 52.037 0.115 0.000 0.785 6 A CB 0.836 19.903 19.000 0.110 0.000 1.020 6 A HN 0.421 8.650 8.150 0.132 0.000 0.489 7 D N 0.189 120.651 120.400 0.103 0.000 2.283 7 D HA 0.608 5.489 4.640 0.096 -0.183 0.248 7 D C -0.654 175.700 176.300 0.089 0.000 1.072 7 D CA -0.323 53.730 54.000 0.089 0.000 0.929 7 D CB 2.216 43.050 40.800 0.056 0.000 1.182 7 D HN -0.030 8.391 8.370 0.086 0.000 0.433 8 V N 2.106 122.065 119.914 0.076 0.000 2.733 8 V HA 0.254 4.398 4.120 0.041 0.000 0.306 8 V C -1.695 174.400 176.094 0.001 0.000 1.084 8 V CA -1.962 60.366 62.300 0.046 0.000 0.905 8 V CB 2.952 34.814 31.823 0.065 0.000 1.010 8 V HN 0.445 8.678 8.190 0.072 0.000 0.424 9 c N 8.063 126.654 118.600 -0.015 0.000 2.642 9 c HA 0.074 4.761 4.570 -0.027 -0.132 0.420 9 c C 1.731 175.781 174.090 -0.066 0.000 1.349 9 c CA 0.509 56.818 56.329 -0.033 0.000 1.821 9 c CB -0.672 41.822 42.510 -0.028 0.000 2.637 9 c HN 0.557 8.781 8.230 -0.009 0.000 0.605 10 R N 7.604 128.064 120.500 -0.067 0.000 2.103 10 R HA -0.345 3.925 4.340 -0.117 0.000 0.242 10 R C 1.627 177.864 176.300 -0.106 0.000 1.142 10 R CA 3.389 59.433 56.100 -0.093 0.000 0.960 10 R CB -0.292 29.965 30.300 -0.071 0.000 0.858 10 R HN 0.250 8.488 8.270 -0.052 0.000 0.439 11 T N -4.566 109.942 114.554 -0.076 0.000 3.051 11 T HA -0.093 4.211 4.350 -0.076 0.000 0.269 11 T C 1.008 175.660 174.700 -0.080 0.000 1.127 11 T CA 2.476 64.533 62.100 -0.071 0.000 1.107 11 T CB -0.552 68.286 68.868 -0.049 0.000 0.898 11 T HN -0.477 7.723 8.240 -0.062 0.003 0.517 12 K N -0.647 119.700 120.400 -0.089 0.000 2.358 12 K HA 0.094 4.371 4.320 -0.071 0.000 0.197 12 K C 0.165 176.681 176.600 -0.139 0.000 1.025 12 K CA -0.319 55.917 56.287 -0.086 0.000 1.104 12 K CB 0.714 33.182 32.500 -0.052 0.000 0.855 12 K HN -0.544 7.491 8.250 -0.089 0.161 0.531 13 L N 1.818 122.905 121.223 -0.226 0.000 2.467 13 L HA 0.031 4.083 4.340 -0.480 0.000 0.270 13 L C -1.784 174.913 176.870 -0.290 0.000 1.205 13 L CA -1.432 53.171 54.840 -0.395 0.000 0.828 13 L CB -0.931 40.816 42.059 -0.520 0.000 1.101 13 L HN -0.905 7.198 8.230 -0.212 0.000 0.479 14 P HA 0.056 4.413 4.420 -0.105 0.000 0.266 14 P C 0.062 177.272 177.300 -0.150 0.000 1.193 14 P CA -0.020 62.981 63.100 -0.165 0.000 0.770 14 P CB 0.745 32.382 31.700 -0.104 0.000 0.836 15 S N 3.169 118.819 115.700 -0.083 0.000 2.402 15 S HA -0.463 3.961 4.470 -0.077 0.000 0.233 15 S C 1.862 176.429 174.600 -0.054 0.000 1.030 15 S CA 3.022 61.183 58.200 -0.065 0.000 1.003 15 S CB 0.081 63.260 63.200 -0.036 0.000 0.813 15 S HN 0.305 8.579 8.310 -0.061 0.000 0.477 16 Q N 1.919 121.699 119.800 -0.034 0.000 2.172 16 Q HA -0.153 4.372 4.340 0.012 -0.178 0.200 16 Q C 2.041 178.039 176.000 -0.003 0.000 0.964 16 Q CA 2.933 58.738 55.803 0.004 0.000 0.855 16 Q CB -1.126 27.638 28.738 0.044 0.000 0.918 16 Q HN 0.075 8.298 8.270 -0.032 0.028 0.444 17 A N 0.101 122.873 122.820 -0.080 0.000 1.930 17 A HA -0.269 4.049 4.320 -0.004 0.000 0.217 17 A C 1.803 179.318 177.584 -0.114 0.000 1.175 17 A CA 2.886 54.845 52.037 -0.130 0.000 0.627 17 A CB -0.855 17.827 19.000 -0.531 0.000 0.815 17 A HN -0.459 7.615 8.150 -0.126 0.000 0.443 18 Q N -1.545 118.176 119.800 -0.131 0.000 2.124 18 Q HA -0.416 3.861 4.340 -0.104 0.000 0.202 18 Q C 2.504 178.473 176.000 -0.051 0.000 0.977 18 Q CA 3.252 58.998 55.803 -0.096 0.000 0.850 18 Q CB -0.209 28.471 28.738 -0.096 0.000 0.901 18 Q HN -0.459 7.644 8.270 -0.150 0.077 0.429 19 D N -0.606 119.776 120.400 -0.029 0.000 2.117 19 D HA -0.214 4.419 4.640 -0.013 0.000 0.197 19 D C 2.412 178.720 176.300 0.014 0.000 0.987 19 D CA 3.408 57.406 54.000 -0.005 0.000 0.829 19 D CB -0.470 40.338 40.800 0.013 0.000 0.961 19 D HN -0.265 8.004 8.370 -0.030 0.082 0.460 20 T N 2.872 117.447 114.554 0.034 0.000 2.720 20 T HA -0.345 4.064 4.350 0.100 0.000 0.268 20 T C 1.708 176.403 174.700 -0.009 0.000 1.037 20 T CA 5.175 67.311 62.100 0.060 0.000 1.144 20 T CB -0.060 68.871 68.868 0.105 0.000 0.864 20 T HN -0.649 7.610 8.240 0.032 0.000 0.444 21 L N -0.371 120.832 121.223 -0.034 0.000 2.083 21 L HA -0.353 3.930 4.340 -0.094 0.000 0.209 21 L C 1.785 178.619 176.870 -0.061 0.000 1.083 21 L CA 3.081 57.882 54.840 -0.065 0.000 0.752 21 L CB -0.767 41.258 42.059 -0.058 0.000 0.899 21 L HN -0.451 7.761 8.230 -0.029 0.000 0.433 22 A N -0.817 121.978 122.820 -0.042 0.000 1.933 22 A HA -0.295 3.998 4.320 -0.044 0.000 0.218 22 A C 2.187 179.746 177.584 -0.041 0.000 1.175 22 A CA 2.976 54.989 52.037 -0.040 0.000 0.628 22 A CB -0.829 18.151 19.000 -0.033 0.000 0.814 22 A HN -0.507 7.622 8.150 -0.036 0.000 0.444 23 L N -1.766 119.445 121.223 -0.021 0.000 2.046 23 L HA -0.400 3.896 4.340 -0.072 0.000 0.208 23 L C 2.431 179.293 176.870 -0.014 0.000 1.077 23 L CA 3.210 58.036 54.840 -0.023 0.000 0.747 23 L CB -0.186 41.914 42.059 0.067 0.000 0.896 23 L HN -0.576 7.652 8.230 -0.004 0.000 0.432 24 I N -0.665 119.888 120.570 -0.028 0.000 2.226 24 I HA -0.406 3.753 4.170 -0.018 0.000 0.245 24 I C 2.821 178.895 176.117 -0.072 0.000 1.100 24 I CA 3.681 64.908 61.300 -0.122 0.000 1.374 24 I CB -0.176 37.578 38.000 -0.410 0.000 1.057 24 I HN -0.074 8.100 8.210 -0.060 0.000 0.413 25 A N -0.850 121.928 122.820 -0.069 0.000 2.015 25 A HA -0.180 4.111 4.320 -0.048 0.000 0.219 25 A C 1.030 178.588 177.584 -0.044 0.000 1.163 25 A CA 2.561 54.568 52.037 -0.051 0.000 0.646 25 A CB -0.587 18.386 19.000 -0.046 0.000 0.806 25 A HN -0.299 7.808 8.150 -0.071 0.000 0.448 26 K N -2.891 117.475 120.400 -0.056 0.000 2.418 26 K HA -0.111 4.176 4.320 -0.055 0.000 0.195 26 K C 0.180 176.734 176.600 -0.077 0.000 1.035 26 K CA -0.097 56.150 56.287 -0.067 0.000 1.003 26 K CB 0.230 32.678 32.500 -0.086 0.000 0.793 26 K HN -0.453 7.646 8.250 -0.062 0.113 0.494 27 N N -1.394 117.270 118.700 -0.060 0.000 2.758 27 N HA -0.463 4.318 4.740 0.067 0.000 0.248 27 N C -0.646 174.726 175.510 -0.230 0.000 1.076 27 N CA 0.110 53.140 53.050 -0.034 0.000 0.696 27 N CB -0.829 37.656 38.487 -0.004 0.000 0.979 27 N HN -0.448 7.729 8.380 -0.039 0.180 0.550 28 G N -0.104 108.381 108.800 -0.525 0.000 2.593 28 G HA2 -0.303 2.969 3.960 -1.147 0.000 0.237 28 G HA3 -0.303 2.801 3.960 -1.427 0.000 0.237 28 G C -2.733 171.912 174.900 -0.425 0.000 1.312 28 G CA -0.530 43.979 45.100 -0.985 0.000 0.896 28 G HN 0.013 8.069 8.290 -0.390 0.000 0.574 29 P HA -0.036 4.144 4.420 -0.399 0.000 0.268 29 P C -1.511 175.558 177.300 -0.385 0.000 1.208 29 P CA 0.592 63.477 63.100 -0.359 0.000 0.777 29 P CB 0.330 31.947 31.700 -0.139 0.000 0.875 30 Y N 0.390 120.729 120.300 0.065 0.000 2.361 30 Y HA 0.088 4.695 4.550 0.094 0.000 0.332 30 Y C -0.060 175.859 175.900 0.032 0.000 1.101 30 Y CA -2.635 55.521 58.100 0.092 0.000 1.137 30 Y CB 0.448 39.016 38.460 0.179 0.000 1.207 30 Y HN -0.114 8.159 8.280 -0.012 0.000 0.463 31 P HA -0.162 4.183 4.420 -0.125 0.000 0.219 31 P C -1.319 175.806 177.300 -0.291 0.000 1.150 31 P CA 1.239 64.265 63.100 -0.123 0.000 0.814 31 P CB 0.480 32.046 31.700 -0.222 0.000 0.787 32 Y N -1.748 118.634 120.300 0.137 0.000 2.420 32 Y HA 0.069 4.663 4.550 0.073 0.000 0.334 32 Y C 1.588 177.540 175.900 0.087 0.000 1.094 32 Y CA -1.013 57.139 58.100 0.087 0.000 1.126 32 Y CB 1.723 40.217 38.460 0.057 0.000 1.217 32 Y HN -0.767 7.918 8.280 0.292 -0.230 0.462 33 N N 2.991 121.820 118.700 0.215 0.000 2.309 33 N HA -0.225 4.597 4.740 0.136 0.000 0.182 33 N C 0.416 175.991 175.510 0.107 0.000 1.018 33 N CA 2.074 55.208 53.050 0.139 0.000 0.876 33 N CB -0.227 38.322 38.487 0.103 0.000 0.972 33 N HN 0.581 9.093 8.380 0.220 0.000 0.434 34 R N -2.625 117.939 120.500 0.106 0.000 2.313 34 R HA 0.153 4.505 4.340 0.020 0.000 0.199 34 R C -0.917 175.352 176.300 -0.051 0.000 0.958 34 R CA -0.621 55.497 56.100 0.030 0.000 1.047 34 R CB -0.464 29.848 30.300 0.019 0.000 0.955 34 R HN -0.254 8.088 8.270 0.151 0.019 0.481 35 D N -0.377 120.006 120.400 -0.028 0.000 2.417 35 D HA -0.241 4.204 4.640 -0.324 0.000 0.250 35 D C 0.949 176.963 176.300 -0.477 0.000 1.166 35 D CA 1.492 55.343 54.000 -0.248 0.000 0.881 35 D CB -0.466 40.262 40.800 -0.120 0.000 1.164 35 D HN -0.863 7.400 8.370 0.085 0.158 0.467 36 G N 3.713 111.915 108.800 -0.996 0.000 2.175 36 G HA2 -0.364 2.785 3.960 -1.352 0.000 0.244 36 G HA3 -0.364 3.319 3.960 -0.461 0.000 0.244 36 G C -0.223 174.529 174.900 -0.246 0.000 0.982 36 G CA 0.088 44.713 45.100 -0.792 0.000 0.641 36 G HN 0.709 8.162 8.290 -1.396 0.000 0.527 37 V N -1.878 117.935 119.914 -0.168 0.000 3.139 37 V HA 0.029 4.180 4.120 0.051 0.000 0.307 37 V C -0.297 175.818 176.094 0.036 0.000 1.095 37 V CA 0.049 62.346 62.300 -0.006 0.000 1.160 37 V CB 0.287 32.104 31.823 -0.011 0.000 1.003 37 V HN -0.718 7.340 8.190 -0.221 0.000 0.489 38 V N 1.592 121.511 119.914 0.008 0.000 2.655 38 V HA -0.176 3.854 4.120 -0.400 -0.150 0.300 38 V C 0.019 176.096 176.094 -0.028 0.000 1.044 38 V CA 1.842 64.051 62.300 -0.152 0.000 1.095 38 V CB -0.530 31.204 31.823 -0.148 0.000 0.952 38 V HN -0.048 8.158 8.190 0.025 0.000 0.485 39 F N 8.995 128.849 119.950 -0.161 0.000 2.371 39 F HA 0.111 4.564 4.527 -0.124 0.000 0.363 39 F C -0.582 175.166 175.800 -0.087 0.000 1.122 39 F CA -0.951 56.977 58.000 -0.120 0.000 1.129 39 F CB 1.864 40.785 39.000 -0.132 0.000 1.173 39 F HN 0.061 8.279 8.300 0.059 0.117 0.489 40 E N 6.318 126.170 120.200 -0.580 0.000 2.358 40 E HA -0.229 3.975 4.350 -0.243 0.000 0.195 40 E C -0.452 175.817 176.600 -0.551 0.000 1.010 40 E CA 1.090 57.236 56.400 -0.424 0.000 0.856 40 E CB 0.221 29.740 29.700 -0.301 0.000 0.795 40 E HN 0.322 8.326 8.360 -0.594 0.000 0.504 41 N N -1.516 116.474 118.700 -1.183 0.000 2.740 41 N HA -0.209 3.938 4.740 -0.988 0.000 0.248 41 N C 0.668 175.937 175.510 -0.402 0.000 1.062 41 N CA 0.223 52.807 53.050 -0.777 0.000 0.704 41 N CB -1.016 37.283 38.487 -0.313 0.000 0.968 41 N HN -0.185 6.920 8.380 -2.083 0.024 0.547 42 R N -0.820 119.435 120.500 -0.409 0.000 2.075 42 R HA -0.241 3.982 4.340 -0.195 0.000 0.232 42 R C 0.772 176.982 176.300 -0.151 0.000 1.126 42 R CA 2.437 58.400 56.100 -0.228 0.000 0.963 42 R CB -0.147 30.032 30.300 -0.202 0.000 0.858 42 R HN 0.139 8.085 8.270 -0.540 0.000 0.435 43 E N -3.334 116.785 120.200 -0.135 0.000 2.511 43 E HA -0.066 4.250 4.350 -0.055 0.000 0.196 43 E C -0.774 175.793 176.600 -0.055 0.000 1.066 43 E CA -0.200 56.163 56.400 -0.062 0.000 0.871 43 E CB -0.869 28.829 29.700 -0.005 0.000 0.863 43 E HN -0.121 8.139 8.360 -0.166 0.000 0.520 44 S N -2.685 112.960 115.700 -0.092 0.000 3.586 44 S HA -0.369 4.042 4.470 -0.099 0.000 0.309 44 S C -0.037 174.516 174.600 -0.078 0.000 1.195 44 S CA 0.847 58.998 58.200 -0.082 0.000 0.895 44 S CB -0.698 62.469 63.200 -0.056 0.000 0.983 44 S HN -0.449 7.615 8.310 -0.129 0.168 0.563 45 R N -2.432 118.023 120.500 -0.076 0.000 2.236 45 R HA -0.094 4.236 4.340 -0.016 0.000 0.208 45 R C 0.021 176.163 176.300 -0.263 0.000 1.036 45 R CA 1.274 57.341 56.100 -0.056 0.000 1.001 45 R CB 0.579 30.972 30.300 0.154 0.000 0.896 45 R HN -0.370 7.900 8.270 -0.066 -0.040 0.464 46 L N -1.397 119.566 121.223 -0.434 0.000 2.332 46 L HA 0.355 4.339 4.340 -0.593 0.000 0.269 46 L C -2.547 174.184 176.870 -0.231 0.000 1.016 46 L CA -3.027 51.467 54.840 -0.577 0.000 0.809 46 L CB 0.847 42.258 42.059 -1.080 0.000 1.280 46 L HN -0.852 7.400 8.230 -0.379 -0.249 0.447 47 P HA -0.126 4.291 4.420 -0.006 0.000 0.261 47 P C -1.208 176.126 177.300 0.056 0.000 1.173 47 P CA -0.097 63.014 63.100 0.019 0.000 0.760 47 P CB 0.351 32.104 31.700 0.088 0.000 0.783 48 K N 5.121 125.521 120.400 0.000 0.000 2.412 48 K HA -0.153 4.179 4.320 0.020 0.000 0.281 48 K C -1.077 175.478 176.600 -0.076 0.000 1.027 48 K CA 1.019 57.299 56.287 -0.011 0.000 0.989 48 K CB -0.034 32.446 32.500 -0.033 0.000 0.935 48 K HN 0.177 8.418 8.250 -0.015 0.000 0.475 49 K N 3.928 124.261 120.400 -0.112 0.000 2.399 49 K HA 0.181 4.310 4.320 -0.318 0.000 0.260 49 K C -0.300 176.185 176.600 -0.191 0.000 1.049 49 K CA -1.362 54.735 56.287 -0.317 0.000 0.890 49 K CB 1.654 33.640 32.500 -0.857 0.000 1.430 49 K HN 0.024 8.252 8.250 -0.036 0.000 0.459 50 G N -0.230 108.454 108.800 -0.193 0.000 2.699 50 G HA2 -0.036 3.890 3.960 -0.057 0.000 0.246 50 G HA3 -0.036 3.900 3.960 -0.040 0.000 0.246 50 G C -0.595 174.294 174.900 -0.018 0.000 1.219 50 G CA -0.528 44.532 45.100 -0.067 0.000 0.866 50 G HN 0.015 8.145 8.290 -0.267 0.000 0.572 51 N N -0.129 118.567 118.700 -0.006 0.000 2.483 51 N HA -0.235 4.500 4.740 -0.008 0.000 0.264 51 N C 1.166 176.686 175.510 0.015 0.000 1.197 51 N CA 1.794 54.843 53.050 -0.002 0.000 0.927 51 N CB 0.141 38.623 38.487 -0.009 0.000 1.065 51 N HN 0.190 8.564 8.380 -0.010 0.000 0.461 52 G N 2.780 111.579 108.800 -0.003 0.000 2.159 52 G HA2 -0.423 3.478 3.960 -0.098 0.000 0.256 52 G HA3 -0.423 3.544 3.960 0.011 0.000 0.256 52 G C -0.360 174.534 174.900 -0.010 0.000 0.977 52 G CA 0.135 45.220 45.100 -0.026 0.000 0.652 52 G HN 0.411 8.691 8.290 -0.016 0.000 0.531 53 Y N 1.017 121.224 120.300 -0.155 0.000 2.242 53 Y HA -0.305 4.145 4.550 -0.166 0.000 0.291 53 Y C -0.887 174.878 175.900 -0.225 0.000 1.137 53 Y CA 3.219 61.172 58.100 -0.245 0.000 1.181 53 Y CB 0.838 39.028 38.460 -0.450 0.000 0.989 53 Y HN -0.927 7.377 8.280 0.110 0.042 0.527 54 Y N -5.415 114.939 120.300 0.090 0.000 2.360 54 Y HA 0.777 5.662 4.550 0.157 -0.241 0.337 54 Y C -0.188 175.595 175.900 -0.195 0.000 1.039 54 Y CA -2.054 56.106 58.100 0.099 0.000 1.109 54 Y CB 2.256 40.883 38.460 0.279 0.000 1.201 54 Y HN -0.441 7.904 8.280 0.109 0.000 0.458 55 H N 1.809 121.060 119.070 0.302 0.000 2.747 55 H HA 0.754 5.527 4.556 0.114 -0.149 0.371 55 H C -1.112 174.247 175.328 0.052 0.000 1.161 55 H CA -1.527 54.600 56.048 0.133 0.000 1.167 55 H CB 4.252 34.048 29.762 0.058 0.000 1.732 55 H HN 0.283 8.857 8.280 0.489 0.000 0.544 56 E N -1.439 118.703 120.200 -0.097 0.000 2.244 56 E HA 0.932 5.488 4.350 0.064 -0.168 0.266 56 E C -1.800 174.433 176.600 -0.611 0.000 0.914 56 E CA -2.310 54.010 56.400 -0.134 0.000 0.794 56 E CB 3.313 33.042 29.700 0.048 0.000 1.210 56 E HN 0.228 8.499 8.360 -0.149 0.000 0.414 57 F N -1.636 118.340 119.950 0.045 0.000 2.581 57 F HA 0.266 4.753 4.527 -0.066 0.000 0.311 57 F C -0.604 175.205 175.800 0.014 0.000 1.113 57 F CA -1.075 56.917 58.000 -0.014 0.000 0.935 57 F CB 4.301 43.285 39.000 -0.026 0.000 1.232 57 F HN 0.281 8.694 8.300 0.188 0.000 0.445 58 T N 4.556 119.199 114.554 0.149 0.000 2.913 58 T HA 0.197 4.532 4.350 -0.026 0.000 0.297 58 T C -0.556 174.238 174.700 0.158 0.000 1.029 58 T CA 0.228 62.361 62.100 0.055 0.000 1.104 58 T CB 0.531 69.337 68.868 -0.103 0.000 0.964 58 T HN 0.467 9.132 8.240 0.154 -0.333 0.532 59 V N 4.591 124.571 119.914 0.110 0.000 2.540 59 V HA 0.186 4.418 4.120 0.187 0.000 0.302 59 V C -0.927 175.240 176.094 0.122 0.000 1.035 59 V CA -1.704 60.697 62.300 0.168 0.000 0.873 59 V CB 2.288 34.272 31.823 0.268 0.000 0.992 59 V HN -0.101 8.111 8.190 0.036 0.000 0.428 60 V N 5.187 125.191 119.914 0.150 0.000 2.655 60 V HA -0.080 4.125 4.120 0.141 0.000 0.300 60 V C -0.161 175.990 176.094 0.096 0.000 1.044 60 V CA 0.862 63.243 62.300 0.135 0.000 1.095 60 V CB 0.135 32.042 31.823 0.141 0.000 0.952 60 V HN 0.108 8.396 8.190 0.162 0.000 0.485 61 T N 6.341 120.937 114.554 0.069 0.000 2.770 61 T HA 0.408 4.799 4.350 0.068 0.000 0.283 61 T C -2.254 172.476 174.700 0.050 0.000 0.988 61 T CA -1.971 60.163 62.100 0.056 0.000 0.957 61 T CB 0.816 69.704 68.868 0.034 0.000 0.930 61 T HN -0.090 8.187 8.240 0.062 0.000 0.443 67 R N -0.920 119.494 120.500 -0.144 0.000 2.062 67 R HA -0.099 3.880 4.340 -0.602 0.000 0.229 67 R C 0.970 177.126 176.300 -0.239 0.000 1.128 67 R CA 0.844 56.719 56.100 -0.374 0.000 0.960 67 R CB 0.278 30.329 30.300 -0.415 0.000 0.855 67 R HN 0.338 8.542 8.270 -0.110 0.000 0.432 68 G N -2.759 105.948 108.800 -0.155 0.000 2.601 68 G HA2 -0.286 3.619 3.960 -0.092 0.000 0.252 68 G HA3 -0.286 3.610 3.960 -0.107 0.000 0.252 68 G C 0.055 174.823 174.900 -0.221 0.000 1.294 68 G CA 0.706 45.728 45.100 -0.131 0.000 0.912 68 G HN -0.115 8.101 8.290 -0.123 0.000 0.574 69 T N -0.786 113.638 114.554 -0.217 0.000 3.010 69 T HA -0.015 4.072 4.350 -0.437 0.000 0.257 69 T C -0.315 174.128 174.700 -0.429 0.000 1.020 69 T CA -0.443 61.464 62.100 -0.323 0.000 0.938 69 T CB 0.330 69.087 68.868 -0.186 0.000 1.049 69 T HN 0.174 8.315 8.240 -0.164 0.000 0.522 70 R N 1.888 122.203 120.500 -0.307 0.000 2.357 70 R HA 0.473 4.681 4.340 -0.478 -0.155 0.296 70 R C -1.168 174.985 176.300 -0.246 0.000 1.052 70 R CA 0.294 56.218 56.100 -0.294 0.000 0.988 70 R CB 1.148 31.440 30.300 -0.015 0.000 1.025 70 R HN -0.176 7.959 8.270 -0.226 0.000 0.469 71 R N 1.344 121.676 120.500 -0.280 0.000 2.698 71 R HA 0.815 5.321 4.340 0.004 -0.163 0.275 71 R C -2.069 174.333 176.300 0.169 0.000 1.001 71 R CA -2.018 54.036 56.100 -0.076 0.000 0.896 71 R CB 4.362 34.539 30.300 -0.206 0.000 1.218 71 R HN 0.612 8.608 8.270 -0.457 0.000 0.462 72 V N 2.331 122.424 119.914 0.299 0.000 2.513 72 V HA 0.774 5.329 4.120 0.411 -0.188 0.299 72 V C -1.676 174.644 176.094 0.378 0.000 1.035 72 V CA -1.892 60.633 62.300 0.374 0.000 0.889 72 V CB 2.658 34.679 31.823 0.329 0.000 0.988 72 V HN 0.246 8.613 8.190 0.295 0.000 0.440 73 V N 6.583 126.711 119.914 0.357 0.000 2.495 73 V HA 0.699 5.175 4.120 0.273 -0.193 0.298 73 V C -0.323 176.018 176.094 0.412 0.000 1.031 73 V CA -2.033 60.430 62.300 0.272 0.000 0.871 73 V CB 2.629 34.389 31.823 -0.104 0.000 0.988 73 V HN 0.585 9.014 8.190 0.399 0.000 0.432 74 T N 3.564 118.389 114.554 0.452 0.000 2.925 74 T HA 0.816 5.541 4.350 0.336 -0.173 0.285 74 T C -0.234 174.725 174.700 0.432 0.000 1.021 74 T CA -2.822 59.512 62.100 0.389 0.000 1.042 74 T CB 2.464 71.512 68.868 0.299 0.000 1.037 74 T HN 0.364 8.900 8.240 0.494 0.000 0.481 75 G N -0.350 108.615 108.800 0.275 0.000 2.537 75 G HA2 0.428 4.390 3.960 -0.211 0.000 0.323 75 G HA3 0.428 4.562 3.960 0.123 -0.101 0.323 75 G C -0.131 174.500 174.900 -0.448 0.000 1.207 75 G CA -1.494 43.566 45.100 -0.066 0.000 0.976 75 G HN -0.035 8.394 8.290 0.231 0.000 0.487 76 G N -1.543 106.455 108.800 -1.337 0.000 2.559 76 G HA2 -0.137 3.408 3.960 -0.692 0.000 0.216 76 G HA3 -0.137 2.984 3.960 -1.399 0.000 0.216 76 G C 0.190 174.674 174.900 -0.693 0.000 1.126 76 G CA 1.809 46.284 45.100 -1.042 0.000 0.778 76 G HN 0.506 7.170 8.290 -2.710 0.000 0.543 77 Y N -0.865 119.330 120.300 -0.174 0.000 2.636 77 Y HA 0.182 4.710 4.550 -0.037 0.000 0.260 77 Y C -0.160 175.724 175.900 -0.026 0.000 1.177 77 Y CA -0.752 57.326 58.100 -0.036 0.000 1.209 77 Y CB -0.047 38.438 38.460 0.041 0.000 1.166 77 Y HN -0.291 8.196 8.280 -0.068 -0.249 0.531 78 G N -2.149 106.677 108.800 0.044 0.000 2.157 78 G HA2 -0.438 3.529 3.960 0.012 0.000 0.248 78 G HA3 -0.438 3.545 3.960 0.039 0.000 0.248 78 G C -1.277 173.648 174.900 0.041 0.000 0.979 78 G CA -0.164 44.957 45.100 0.035 0.000 0.650 78 G HN -0.516 7.698 8.290 -0.031 0.057 0.529 79 E N -1.114 119.128 120.200 0.070 0.000 2.404 79 E HA -0.129 4.197 4.350 -0.039 0.000 0.261 79 E C -1.292 175.292 176.600 -0.028 0.000 1.074 79 E CA -0.286 56.113 56.400 -0.001 0.000 0.917 79 E CB 0.543 30.263 29.700 0.034 0.000 0.965 79 E HN -0.157 8.270 8.360 0.111 0.000 0.433 80 Q N 0.720 120.415 119.800 -0.175 0.000 2.347 80 Q HA 0.811 5.355 4.340 0.081 -0.156 0.271 80 Q C -1.016 174.855 176.000 -0.215 0.000 1.064 80 Q CA -1.339 54.423 55.803 -0.068 0.000 0.800 80 Q CB 4.413 33.147 28.738 -0.007 0.000 1.304 80 Q HN 0.357 8.474 8.270 -0.255 0.000 0.438 81 Y N 0.399 120.825 120.300 0.210 0.000 2.499 81 Y HA 0.620 5.485 4.550 0.271 -0.152 0.347 81 Y C -1.512 174.619 175.900 0.385 0.000 0.987 81 Y CA -1.963 56.303 58.100 0.277 0.000 1.044 81 Y CB 4.130 42.726 38.460 0.227 0.000 1.245 81 Y HN 0.627 9.130 8.280 0.372 0.000 0.461 82 W N 3.115 124.608 121.300 0.323 0.000 2.573 82 W HA 0.530 5.416 4.660 0.155 -0.133 0.326 82 W C -2.323 174.265 176.519 0.115 0.000 1.049 82 W CA -2.045 55.408 57.345 0.179 0.000 1.220 82 W CB 3.492 33.013 29.460 0.102 0.000 1.373 82 W HN 0.795 9.368 8.180 0.655 0.000 0.507 83 S N 5.587 120.941 115.700 -0.577 0.000 2.756 83 S HA 0.719 4.759 4.470 -0.870 -0.092 0.303 83 S C -1.606 172.197 174.600 -1.328 0.000 1.135 83 S CA -4.284 53.357 58.200 -0.931 0.000 1.066 83 S CB 1.911 64.604 63.200 -0.845 0.000 1.008 83 S HN 0.446 8.495 8.310 -0.435 0.000 0.482 84 P HA 0.171 3.864 4.420 -1.212 0.000 0.249 84 P C -1.457 175.528 177.300 -0.524 0.000 1.229 84 P CA 0.727 63.232 63.100 -0.992 0.000 0.788 84 P CB 0.157 31.525 31.700 -0.553 0.000 1.072 85 D N -5.258 114.845 120.400 -0.495 0.000 2.865 85 D HA 0.065 4.557 4.640 -0.247 0.000 0.347 85 D C -0.831 175.309 176.300 -0.266 0.000 1.498 85 D CA -1.146 52.669 54.000 -0.308 0.000 0.787 85 D CB -0.149 40.510 40.800 -0.235 0.000 1.190 85 D HN -0.881 7.067 8.370 -0.591 0.068 0.445 86 H N 0.711 119.453 119.070 -0.545 0.000 2.677 86 H HA -0.450 3.510 4.556 -0.994 0.000 0.321 86 H C -1.662 173.332 175.328 -0.557 0.000 1.171 86 H CA 1.332 56.976 56.048 -0.672 0.000 1.139 86 H CB -2.699 26.827 29.762 -0.393 0.000 1.515 86 H HN 0.155 8.129 8.280 -0.510 0.000 0.423 87 Y N -10.354 109.801 120.300 -0.242 0.000 4.729 87 Y HA -0.476 3.531 4.550 -0.904 0.000 0.239 87 Y C -0.152 175.605 175.900 -0.238 0.000 1.043 87 Y CA 0.795 58.672 58.100 -0.373 0.000 2.045 87 Y CB -3.584 34.903 38.460 0.046 0.000 1.599 87 Y HN -0.025 7.864 8.280 -0.651 0.000 0.655 88 A N -1.188 121.552 122.820 -0.133 0.000 1.898 88 A HA -0.096 4.210 4.320 -0.023 0.000 0.216 88 A C 0.091 177.625 177.584 -0.083 0.000 1.181 88 A CA 2.124 54.112 52.037 -0.081 0.000 0.620 88 A CB 0.350 19.293 19.000 -0.094 0.000 0.819 88 A HN -0.114 7.995 8.150 -0.189 -0.073 0.442 89 T N -4.321 110.109 114.554 -0.207 0.000 2.896 89 T HA 0.235 4.588 4.350 0.006 0.000 0.297 89 T C -1.696 172.797 174.700 -0.344 0.000 1.108 89 T CA -1.651 60.371 62.100 -0.131 0.000 1.004 89 T CB 2.610 71.430 68.868 -0.079 0.000 1.159 89 T HN -0.509 7.949 8.240 -0.303 -0.400 0.499 90 F N -1.237 118.711 119.950 -0.004 0.000 2.563 90 F HA 0.571 5.279 4.527 0.006 -0.177 0.316 90 F C -1.437 174.429 175.800 0.110 0.000 1.076 90 F CA -1.258 56.760 58.000 0.031 0.000 0.921 90 F CB 4.362 43.360 39.000 -0.004 0.000 1.209 90 F HN 0.143 8.593 8.300 0.250 0.000 0.462 91 Q N -0.293 119.744 119.800 0.396 0.000 2.365 91 Q HA 0.577 5.239 4.340 0.306 -0.139 0.269 91 Q C -0.713 175.539 176.000 0.420 0.000 1.061 91 Q CA -1.654 54.367 55.803 0.363 0.000 0.816 91 Q CB 4.389 33.341 28.738 0.357 0.000 1.325 91 Q HN 0.411 8.929 8.270 0.412 0.000 0.446 92 E N 2.833 123.215 120.200 0.305 0.000 2.316 92 E HA 0.068 4.455 4.350 0.062 0.000 0.275 92 E C -0.411 176.234 176.600 0.075 0.000 1.029 92 E CA 0.072 56.551 56.400 0.132 0.000 0.871 92 E CB 1.155 30.889 29.700 0.056 0.000 1.022 92 E HN 0.257 8.778 8.360 0.267 0.000 0.418 93 I N 5.090 125.660 120.570 0.000 0.000 2.371 93 I HA 0.049 4.416 4.170 0.021 -0.184 0.290 93 I C -0.668 175.427 176.117 -0.036 0.000 1.028 93 I CA 0.172 61.470 61.300 -0.003 0.000 1.345 93 I CB 0.623 38.621 38.000 -0.002 0.000 1.407 93 I HN -0.078 8.089 8.210 -0.071 0.000 0.501 94 D N 8.683 129.071 120.400 -0.021 0.000 2.359 94 D HA 0.345 4.970 4.640 -0.025 0.000 0.230 94 D C -0.844 175.439 176.300 -0.028 0.000 1.118 94 D CA -3.493 50.495 54.000 -0.022 0.000 0.844 94 D CB 2.355 43.151 40.800 -0.008 0.000 1.059 94 D HN -0.077 8.285 8.370 -0.013 0.000 0.493 95 P HA 0.039 4.438 4.420 -0.036 0.000 0.233 95 P C 0.253 177.537 177.300 -0.025 0.000 1.167 95 P CA 0.908 63.989 63.100 -0.031 0.000 0.770 95 P CB 0.680 32.363 31.700 -0.028 0.000 0.837 96 R N -2.992 117.496 120.500 -0.020 0.000 2.299 96 R HA -0.031 4.300 4.340 -0.016 0.000 0.197 96 R C 0.184 176.474 176.300 -0.017 0.000 0.971 96 R CA 0.546 56.636 56.100 -0.016 0.000 1.030 96 R CB 0.100 30.393 30.300 -0.011 0.000 0.932 96 R HN -0.210 8.277 8.270 -0.019 -0.228 0.477 97 c N 0.000 118.588 118.600 -0.020 0.000 2.653 97 c HA 0.000 4.559 4.570 -0.018 0.000 0.325 97 c CA 0.000 56.317 56.329 -0.020 0.000 1.963 97 c CB 0.000 42.502 42.510 -0.014 0.000 2.134 97 c HN 0.000 8.168 8.230 -0.023 0.048 0.568