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 2jzy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAATVCTIAD MTVDMVRRTV IRSGKKIHLT GKEYVLLELL LQRTGEVLPR DATA SEQUENCE SLISSLVWNM NFDSDTNVID VAVRRLRSKI DDDFEPKLIH TVRGAGYVLE DATA SEQUENCE IREE 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 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 A N 1.472 124.295 122.820 0.005 0.000 2.269 2 A HA 0.446 4.769 4.320 0.005 0.000 0.327 2 A C -1.360 176.228 177.584 0.006 0.000 1.112 2 A CA -0.590 51.451 52.037 0.006 0.000 0.865 2 A CB 1.020 20.023 19.000 0.006 0.000 1.227 2 A HN 0.274 8.428 8.150 0.005 0.000 0.498 3 A N 1.609 124.433 122.820 0.007 0.000 2.586 3 A HA 0.273 4.597 4.320 0.008 0.000 0.320 3 A C -0.679 176.910 177.584 0.008 0.000 1.281 3 A CA 0.313 52.355 52.037 0.008 0.000 0.775 3 A CB 0.122 19.127 19.000 0.007 0.000 1.122 3 A HN 0.211 8.365 8.150 0.006 0.000 0.470 4 T N -0.462 114.098 114.554 0.010 0.000 3.541 4 T HA 0.055 4.411 4.350 0.011 0.000 0.309 4 T C -1.685 173.023 174.700 0.013 0.000 0.973 4 T CA 0.035 62.141 62.100 0.011 0.000 0.993 4 T CB 0.797 69.672 68.868 0.011 0.000 1.206 4 T HN 0.116 8.362 8.240 0.010 0.000 0.489 5 V N -0.211 119.711 119.914 0.014 0.000 2.871 5 V HA 0.206 4.472 4.120 0.018 -0.135 0.283 5 V C -2.330 173.773 176.094 0.016 0.000 1.422 5 V CA -0.593 61.716 62.300 0.016 0.000 0.943 5 V CB 2.040 33.872 31.823 0.016 0.000 1.125 5 V HN -0.441 7.756 8.190 0.012 0.000 0.440 6 C N 9.351 128.662 119.300 0.018 0.000 2.345 6 C HA 0.392 4.862 4.460 0.016 0.000 0.323 6 C C -1.201 173.801 174.990 0.020 0.000 1.276 6 C CA -1.239 57.790 59.018 0.018 0.000 1.543 6 C CB 2.626 30.378 27.740 0.019 0.000 2.211 6 C HN 0.698 8.940 8.230 0.020 0.000 0.493 7 T N 7.279 121.843 114.554 0.018 0.000 2.928 7 T HA 0.502 4.985 4.350 0.020 -0.121 0.284 7 T C -0.608 174.104 174.700 0.020 0.000 1.008 7 T CA -0.913 61.198 62.100 0.018 0.000 1.057 7 T CB 0.939 69.815 68.868 0.014 0.000 1.018 7 T HN 0.323 8.572 8.240 0.016 0.000 0.493 8 I N 0.691 121.274 120.570 0.021 0.000 3.516 8 I HA 0.404 4.588 4.170 0.024 0.000 0.297 8 I C 1.208 177.336 176.117 0.019 0.000 1.139 8 I CA -3.453 57.861 61.300 0.023 0.000 1.020 8 I CB 0.558 38.575 38.000 0.029 0.000 1.341 8 I HN -0.056 8.166 8.210 0.020 0.000 0.490 9 A N 0.767 123.599 122.820 0.020 0.000 1.903 9 A HA -0.275 4.053 4.320 0.013 0.000 0.219 9 A C -0.116 177.472 177.584 0.007 0.000 1.191 9 A CA 2.559 54.605 52.037 0.015 0.000 0.638 9 A CB 0.317 19.328 19.000 0.017 0.000 0.823 9 A HN 0.437 8.602 8.150 0.025 0.000 0.451 10 D N -3.630 116.775 120.400 0.008 0.000 3.407 10 D HA 0.209 4.846 4.640 -0.005 0.000 0.291 10 D C -2.009 174.294 176.300 0.005 0.000 1.309 10 D CA 0.157 54.155 54.000 -0.003 0.000 0.747 10 D CB 0.911 41.700 40.800 -0.019 0.000 1.343 10 D HN -0.363 8.151 8.370 0.015 -0.135 0.631 11 M N -1.557 118.053 119.600 0.016 0.000 2.895 11 M HA 0.360 5.034 4.480 0.026 -0.179 0.271 11 M C -2.416 173.900 176.300 0.027 0.000 1.174 11 M CA 0.419 55.736 55.300 0.028 0.000 0.816 11 M CB 5.008 37.634 32.600 0.044 0.000 1.647 11 M HN -0.652 7.647 8.290 0.014 0.000 0.506 12 T N 4.084 118.658 114.554 0.033 0.000 2.930 12 T HA 0.321 4.687 4.350 0.026 0.000 0.313 12 T C -1.335 173.386 174.700 0.036 0.000 1.019 12 T CA -0.130 61.988 62.100 0.030 0.000 1.004 12 T CB 1.153 70.037 68.868 0.026 0.000 0.987 12 T HN 0.223 8.387 8.240 0.041 0.100 0.456 13 V N 7.745 127.679 119.914 0.033 0.000 2.509 13 V HA 0.451 4.778 4.120 0.042 -0.182 0.284 13 V C -1.467 174.646 176.094 0.031 0.000 1.047 13 V CA -0.858 61.463 62.300 0.035 0.000 0.952 13 V CB 1.099 32.941 31.823 0.032 0.000 0.988 13 V HN 0.986 9.194 8.190 0.029 0.000 0.469 14 D N 6.266 126.687 120.400 0.035 0.000 2.425 14 D HA 0.464 5.120 4.640 0.026 0.000 0.240 14 D C -0.273 176.043 176.300 0.027 0.000 1.080 14 D CA -1.305 52.714 54.000 0.031 0.000 0.836 14 D CB 2.705 43.528 40.800 0.037 0.000 1.125 14 D HN 0.082 8.477 8.370 0.042 0.000 0.525 15 M N 2.528 122.140 119.600 0.019 0.000 2.558 15 M HA 0.026 4.512 4.480 0.009 0.000 0.255 15 M C -0.130 176.177 176.300 0.012 0.000 1.113 15 M CA 2.588 57.895 55.300 0.012 0.000 1.097 15 M CB 0.434 33.040 32.600 0.010 0.000 1.426 15 M HN 0.490 8.791 8.290 0.019 0.000 0.488 16 V N -6.254 113.671 119.914 0.018 0.000 3.085 16 V HA 0.016 4.144 4.120 0.014 0.000 0.245 16 V C 0.887 176.997 176.094 0.026 0.000 1.114 16 V CA 1.076 63.386 62.300 0.018 0.000 1.108 16 V CB 0.719 32.552 31.823 0.016 0.000 0.798 16 V HN -0.777 7.530 8.190 0.020 -0.105 0.471 17 R N -3.003 117.518 120.500 0.034 0.000 2.308 17 R HA 0.085 4.453 4.340 0.046 0.000 0.202 17 R C -0.765 175.580 176.300 0.075 0.000 0.898 17 R CA -0.347 55.782 56.100 0.048 0.000 1.046 17 R CB 1.050 31.375 30.300 0.042 0.000 1.026 17 R HN -0.152 8.138 8.270 0.032 0.000 0.512 18 R N -3.429 117.110 120.500 0.064 0.000 3.205 18 R HA -0.360 4.130 4.340 0.045 -0.122 0.249 18 R C -1.619 174.770 176.300 0.147 0.000 0.937 18 R CA 0.498 56.647 56.100 0.082 0.000 0.641 18 R CB -3.656 26.689 30.300 0.074 0.000 1.114 18 R HN -0.177 8.033 8.270 0.044 0.086 0.451 19 T N -6.897 107.718 114.554 0.102 0.000 2.841 19 T HA 0.341 4.774 4.350 0.139 0.000 0.296 19 T C -2.526 172.221 174.700 0.077 0.000 1.166 19 T CA -2.629 59.532 62.100 0.102 0.000 1.007 19 T CB 3.322 72.235 68.868 0.075 0.000 1.253 19 T HN -0.833 7.450 8.240 0.073 0.000 0.511 20 V N -4.093 115.867 119.914 0.076 0.000 2.524 20 V HA 0.779 5.161 4.120 0.060 -0.226 0.297 20 V C -2.068 174.070 176.094 0.073 0.000 1.035 20 V CA -1.816 60.526 62.300 0.070 0.000 0.867 20 V CB 2.044 33.911 31.823 0.073 0.000 1.004 20 V HN 0.286 8.524 8.190 0.080 0.000 0.426 21 I N 7.032 127.640 120.570 0.062 0.000 2.307 21 I HA 0.177 4.509 4.170 0.073 -0.118 0.289 21 I C -1.379 174.773 176.117 0.058 0.000 1.021 21 I CA -1.143 60.193 61.300 0.060 0.000 1.224 21 I CB 0.969 38.994 38.000 0.042 0.000 1.376 21 I HN 0.613 8.742 8.210 0.053 0.112 0.470 22 R N 8.201 128.749 120.500 0.080 0.000 2.198 22 R HA 0.251 4.735 4.340 0.036 -0.123 0.339 22 R C 0.324 176.616 176.300 -0.014 0.000 1.020 22 R CA -0.911 55.220 56.100 0.051 0.000 0.864 22 R CB 0.803 31.178 30.300 0.124 0.000 1.105 22 R HN 0.689 8.924 8.270 0.111 0.101 0.463 23 S N 5.247 120.927 115.700 -0.033 0.000 3.533 23 S HA -0.359 4.087 4.470 -0.040 0.000 0.347 23 S C -0.318 174.264 174.600 -0.029 0.000 1.101 23 S CA 0.803 58.972 58.200 -0.051 0.000 1.009 23 S CB -0.463 62.671 63.200 -0.110 0.000 0.916 23 S HN 1.117 9.416 8.310 -0.019 0.000 0.496 24 G N -4.929 103.868 108.800 -0.004 0.000 2.132 24 G HA2 -0.382 3.585 3.960 0.011 0.000 0.234 24 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.234 24 G C -0.976 173.936 174.900 0.020 0.000 0.989 24 G CA 0.251 45.354 45.100 0.006 0.000 0.676 24 G HN 0.154 8.420 8.290 0.004 0.026 0.522 25 K N 0.479 120.902 120.400 0.038 0.000 2.535 25 K HA 0.189 4.545 4.320 0.060 0.000 0.253 25 K C -1.243 175.424 176.600 0.112 0.000 0.953 25 K CA -1.792 54.541 56.287 0.076 0.000 0.863 25 K CB 1.834 34.395 32.500 0.102 0.000 1.111 25 K HN -0.248 7.833 8.250 0.033 0.188 0.431 26 K N 6.573 127.025 120.400 0.088 0.000 2.368 26 K HA 0.074 4.688 4.320 0.090 -0.240 0.282 26 K C -0.026 176.641 176.600 0.111 0.000 1.035 26 K CA 0.136 56.477 56.287 0.089 0.000 0.973 26 K CB 0.494 33.032 32.500 0.064 0.000 0.957 26 K HN 0.317 8.607 8.250 0.067 0.000 0.474 27 I N 5.511 126.148 120.570 0.111 0.000 2.575 27 I HA -0.097 4.122 4.170 0.082 0.000 0.285 27 I C -0.248 175.920 176.117 0.085 0.000 1.085 27 I CA -0.587 60.764 61.300 0.085 0.000 1.403 27 I CB 0.134 38.169 38.000 0.058 0.000 1.409 27 I HN -0.221 8.053 8.210 0.106 0.000 0.557 28 H N 5.497 124.535 119.070 -0.053 0.000 2.499 28 H HA 0.226 4.737 4.556 -0.074 0.000 0.340 28 H C -1.222 174.064 175.328 -0.070 0.000 1.148 28 H CA -0.122 55.886 56.048 -0.068 0.000 1.215 28 H CB 1.412 31.132 29.762 -0.069 0.000 1.529 28 H HN 0.067 8.399 8.280 0.086 0.000 0.510 29 L N 1.491 122.391 121.223 -0.539 0.000 2.654 29 L HA 0.275 4.492 4.340 -0.205 0.000 0.257 29 L C -1.675 174.959 176.870 -0.395 0.000 1.093 29 L CA -1.711 52.937 54.840 -0.321 0.000 0.903 29 L CB 1.046 43.020 42.059 -0.141 0.000 1.520 29 L HN -0.212 7.438 8.230 -0.967 0.000 0.402 30 T N -1.415 113.024 114.554 -0.192 0.000 2.880 30 T HA 0.166 4.403 4.350 -0.188 0.000 0.279 30 T C 1.157 175.805 174.700 -0.086 0.000 0.990 30 T CA -2.475 59.537 62.100 -0.146 0.000 0.938 30 T CB 2.048 70.864 68.868 -0.087 0.000 1.206 30 T HN -0.240 7.922 8.240 -0.129 0.000 0.573 31 G N -0.683 108.074 108.800 -0.071 0.000 2.459 31 G HA2 -0.225 3.759 3.960 0.042 0.000 0.217 31 G HA3 -0.225 3.695 3.960 -0.066 0.000 0.217 31 G C 1.160 176.039 174.900 -0.035 0.000 1.183 31 G CA 1.976 47.059 45.100 -0.028 0.000 0.776 31 G HN 0.454 8.694 8.290 -0.084 0.000 0.552 32 K N 0.230 120.570 120.400 -0.101 0.000 2.009 32 K HA -0.423 3.790 4.320 -0.178 0.000 0.210 32 K C 2.295 178.853 176.600 -0.070 0.000 1.049 32 K CA 3.646 59.857 56.287 -0.127 0.000 0.929 32 K CB -0.777 31.643 32.500 -0.133 0.000 0.714 32 K HN 0.194 8.377 8.250 -0.111 0.000 0.440 33 E N -1.661 118.514 120.200 -0.042 0.000 2.160 33 E HA -0.263 4.063 4.350 -0.040 0.000 0.195 33 E C 2.106 178.718 176.600 0.021 0.000 0.991 33 E CA 3.501 59.886 56.400 -0.025 0.000 0.810 33 E CB -0.964 28.715 29.700 -0.035 0.000 0.742 33 E HN 0.324 8.654 8.360 -0.050 0.000 0.466 34 Y N 0.663 120.894 120.300 -0.115 0.000 2.242 34 Y HA -0.276 4.216 4.550 -0.096 0.000 0.291 34 Y C 1.768 177.618 175.900 -0.083 0.000 1.137 34 Y CA 2.521 60.559 58.100 -0.103 0.000 1.181 34 Y CB -0.047 38.344 38.460 -0.115 0.000 0.989 34 Y HN 0.046 8.182 8.280 0.102 0.205 0.527 35 V N -0.051 119.772 119.914 -0.152 0.000 2.358 35 V HA -0.447 3.469 4.120 -0.339 0.000 0.246 35 V C 2.003 177.992 176.094 -0.175 0.000 1.047 35 V CA 4.305 66.472 62.300 -0.222 0.000 1.035 35 V CB -0.596 31.133 31.823 -0.157 0.000 0.658 35 V HN -0.323 7.719 8.190 -0.051 0.118 0.452 36 L N -0.477 120.675 121.223 -0.119 0.000 2.012 36 L HA -0.303 3.979 4.340 -0.096 0.000 0.210 36 L C 2.810 179.627 176.870 -0.087 0.000 1.073 36 L CA 3.497 58.279 54.840 -0.097 0.000 0.748 36 L CB -1.163 40.844 42.059 -0.087 0.000 0.891 36 L HN -0.470 7.700 8.230 -0.100 0.000 0.431 37 L N -2.918 118.257 121.223 -0.081 0.000 2.179 37 L HA -0.260 4.060 4.340 -0.034 0.000 0.208 37 L C 2.558 179.367 176.870 -0.103 0.000 1.096 37 L CA 2.740 57.547 54.840 -0.055 0.000 0.779 37 L CB -1.464 40.595 42.059 -0.001 0.000 0.922 37 L HN -0.277 7.909 8.230 -0.074 0.000 0.443 38 E N 0.050 120.114 120.200 -0.226 0.000 2.058 38 E HA -0.396 3.786 4.350 -0.281 0.000 0.194 38 E C 2.755 179.259 176.600 -0.161 0.000 0.997 38 E CA 3.736 59.956 56.400 -0.300 0.000 0.801 38 E CB -0.058 29.329 29.700 -0.522 0.000 0.746 38 E HN 0.009 8.021 8.360 -0.267 0.188 0.450 39 L N -1.248 119.898 121.223 -0.129 0.000 2.095 39 L HA -0.144 4.153 4.340 -0.071 0.000 0.204 39 L C 2.338 179.185 176.870 -0.039 0.000 1.080 39 L CA 2.419 57.214 54.840 -0.074 0.000 0.759 39 L CB -0.546 41.477 42.059 -0.061 0.000 0.914 39 L HN -0.408 7.734 8.230 -0.147 0.000 0.439 40 L N -1.204 119.999 121.223 -0.032 0.000 2.012 40 L HA -0.453 3.898 4.340 0.018 0.000 0.210 40 L C 2.281 179.153 176.870 0.004 0.000 1.073 40 L CA 3.430 58.271 54.840 0.001 0.000 0.748 40 L CB -0.055 42.008 42.059 0.007 0.000 0.891 40 L HN -0.444 7.755 8.230 -0.051 0.000 0.431 41 L N -6.058 115.159 121.223 -0.009 0.000 2.109 41 L HA -0.254 4.094 4.340 0.013 0.000 0.207 41 L C 2.832 179.700 176.870 -0.003 0.000 1.086 41 L CA 3.086 57.926 54.840 0.001 0.000 0.760 41 L CB -0.805 41.256 42.059 0.003 0.000 0.910 41 L HN 0.152 8.251 8.230 -0.025 0.116 0.437 42 Q N 1.333 121.121 119.800 -0.020 0.000 2.124 42 Q HA -0.228 4.105 4.340 -0.013 0.000 0.202 42 Q C 1.644 177.641 176.000 -0.006 0.000 0.977 42 Q CA 2.511 58.303 55.803 -0.018 0.000 0.850 42 Q CB 0.129 28.845 28.738 -0.036 0.000 0.901 42 Q HN -0.412 7.769 8.270 -0.036 0.067 0.429 43 R N -5.047 115.452 120.500 -0.003 0.000 2.552 43 R HA 0.319 4.662 4.340 0.005 0.000 0.314 43 R C -0.749 175.560 176.300 0.015 0.000 1.041 43 R CA -3.014 53.090 56.100 0.007 0.000 1.076 43 R CB -1.004 29.301 30.300 0.009 0.000 1.290 43 R HN -0.054 8.100 8.270 -0.006 0.113 0.563 44 T N 0.720 115.283 114.554 0.016 0.000 2.933 44 T HA -0.410 4.003 4.350 0.031 -0.045 0.306 44 T C 1.249 175.963 174.700 0.023 0.000 1.045 44 T CA 3.251 65.366 62.100 0.024 0.000 1.143 44 T CB 0.226 69.109 68.868 0.023 0.000 1.003 44 T HN -0.595 7.450 8.240 0.011 0.202 0.540 45 G N 7.421 116.239 108.800 0.029 0.000 2.238 45 G HA2 -0.338 3.638 3.960 0.026 0.000 0.217 45 G HA3 -0.338 3.634 3.960 0.019 0.000 0.217 45 G C -1.765 173.147 174.900 0.021 0.000 0.996 45 G CA -0.157 44.958 45.100 0.024 0.000 0.632 45 G HN 0.693 9.004 8.290 0.036 0.000 0.503 46 E N -0.223 119.991 120.200 0.023 0.000 2.340 46 E HA 0.294 4.654 4.350 0.016 0.000 0.273 46 E C -1.492 175.124 176.600 0.028 0.000 0.891 46 E CA -1.924 54.488 56.400 0.020 0.000 0.757 46 E CB 3.022 32.731 29.700 0.016 0.000 1.231 46 E HN -0.383 7.914 8.360 0.025 0.078 0.439 47 V N 1.121 121.050 119.914 0.024 0.000 2.555 47 V HA -0.122 4.162 4.120 0.047 -0.135 0.286 47 V C 0.363 176.480 176.094 0.038 0.000 1.044 47 V CA -0.194 62.126 62.300 0.033 0.000 1.026 47 V CB 0.163 31.995 31.823 0.015 0.000 0.981 47 V HN 0.028 8.227 8.190 0.016 0.000 0.480 48 L N 4.606 125.864 121.223 0.057 0.000 2.323 48 L HA 0.663 5.026 4.340 0.040 0.000 0.265 48 L C -2.012 174.901 176.870 0.071 0.000 1.012 48 L CA -3.736 51.136 54.840 0.052 0.000 0.820 48 L CB 0.606 42.691 42.059 0.042 0.000 1.334 48 L HN 0.233 8.510 8.230 0.078 0.000 0.427 49 P HA 0.200 4.663 4.420 0.071 0.000 0.274 49 P C 0.432 177.772 177.300 0.066 0.000 1.260 49 P CA -0.823 62.315 63.100 0.063 0.000 0.793 49 P CB 1.087 32.816 31.700 0.048 0.000 1.048 50 R N 0.931 121.470 120.500 0.065 0.000 2.167 50 R HA -0.114 4.245 4.340 0.031 0.000 0.201 50 R C 1.131 177.450 176.300 0.031 0.000 1.024 50 R CA 2.375 58.502 56.100 0.044 0.000 1.053 50 R CB 0.004 30.333 30.300 0.049 0.000 0.987 50 R HN 0.559 8.868 8.270 0.065 0.000 0.493 51 S N 0.932 116.654 115.700 0.037 0.000 2.387 51 S HA -0.327 4.167 4.470 0.039 0.000 0.230 51 S C 1.866 176.490 174.600 0.039 0.000 1.035 51 S CA 2.836 61.061 58.200 0.041 0.000 1.014 51 S CB -0.629 62.603 63.200 0.053 0.000 0.836 51 S HN -0.042 8.293 8.310 0.041 0.000 0.466 52 L N 0.428 121.670 121.223 0.033 0.000 2.005 52 L HA -0.235 4.120 4.340 0.026 0.000 0.207 52 L C 0.743 177.620 176.870 0.011 0.000 1.072 52 L CA 2.699 57.552 54.840 0.022 0.000 0.744 52 L CB -0.340 41.730 42.059 0.018 0.000 0.895 52 L HN -0.303 7.935 8.230 0.035 0.013 0.433 53 I N -2.253 118.319 120.570 0.003 0.000 2.118 53 I HA -0.634 3.518 4.170 -0.031 0.000 0.241 53 I C 2.409 178.523 176.117 -0.006 0.000 1.070 53 I CA 3.905 65.195 61.300 -0.017 0.000 1.327 53 I CB -0.445 37.538 38.000 -0.029 0.000 1.034 53 I HN -0.442 7.774 8.210 0.010 0.000 0.405 54 S N -1.158 114.557 115.700 0.024 0.000 2.402 54 S HA -0.393 4.127 4.470 0.085 0.000 0.233 54 S C 2.053 176.703 174.600 0.083 0.000 1.030 54 S CA 3.440 61.684 58.200 0.074 0.000 1.003 54 S CB -0.730 62.526 63.200 0.092 0.000 0.813 54 S HN 0.289 8.612 8.310 0.022 0.000 0.477 55 S N 1.553 117.284 115.700 0.051 0.000 2.428 55 S HA -0.148 4.411 4.470 0.075 -0.044 0.230 55 S C 1.862 176.471 174.600 0.015 0.000 1.014 55 S CA 2.228 60.456 58.200 0.047 0.000 0.957 55 S CB -0.176 63.045 63.200 0.036 0.000 0.784 55 S HN -0.594 7.595 8.310 0.038 0.143 0.499 56 L N 0.325 121.540 121.223 -0.014 0.000 2.465 56 L HA -0.150 4.166 4.340 -0.040 0.000 0.224 56 L C 0.282 177.102 176.870 -0.083 0.000 1.145 56 L CA 2.083 56.894 54.840 -0.049 0.000 0.834 56 L CB -0.111 41.907 42.059 -0.068 0.000 0.944 56 L HN -0.131 7.945 8.230 -0.011 0.148 0.451 57 V N -5.257 114.602 119.914 -0.092 0.000 3.671 57 V HA -0.008 3.971 4.120 -0.234 0.000 0.202 57 V C 0.753 176.713 176.094 -0.223 0.000 1.188 57 V CA 1.194 63.359 62.300 -0.223 0.000 1.325 57 V CB 0.158 31.790 31.823 -0.319 0.000 1.470 57 V HN -0.671 7.308 8.190 -0.039 0.187 0.520 58 W N 0.539 121.830 121.300 -0.016 0.000 2.573 58 W HA -0.098 4.557 4.660 -0.009 0.000 0.317 58 W C 0.154 176.669 176.519 -0.007 0.000 1.128 58 W CA 0.959 58.297 57.345 -0.011 0.000 1.407 58 W CB 0.766 30.218 29.460 -0.014 0.000 1.201 58 W HN -0.198 8.010 8.180 0.048 0.000 0.474 59 N N -6.846 112.019 118.700 0.275 0.000 3.836 59 N HA 0.040 4.848 4.740 0.113 0.000 0.229 59 N C -2.040 173.536 175.510 0.109 0.000 1.375 59 N CA -0.527 52.612 53.050 0.149 0.000 0.838 59 N CB 1.307 39.874 38.487 0.133 0.000 1.447 59 N HN -0.337 8.231 8.380 0.313 0.000 0.458 60 M N -2.655 116.992 119.600 0.078 0.000 2.478 60 M HA 0.296 4.816 4.480 0.068 0.000 0.327 60 M C -1.540 174.801 176.300 0.068 0.000 1.187 60 M CA 0.277 55.618 55.300 0.068 0.000 1.022 60 M CB 1.875 34.510 32.600 0.058 0.000 1.629 60 M HN 0.146 8.479 8.290 0.072 0.000 0.461 61 N N -0.035 118.711 118.700 0.076 0.000 3.265 61 N HA 0.035 4.838 4.740 0.105 0.000 0.235 61 N C -1.402 174.191 175.510 0.139 0.000 1.343 61 N CA -0.413 52.694 53.050 0.095 0.000 0.904 61 N CB 1.685 40.209 38.487 0.061 0.000 1.492 61 N HN -0.231 8.193 8.380 0.074 0.000 0.504 62 F N 2.009 121.964 119.950 0.008 0.000 2.293 62 F HA -0.137 4.396 4.527 0.010 0.000 0.300 62 F C -0.849 174.955 175.800 0.007 0.000 1.086 62 F CA 0.934 58.939 58.000 0.008 0.000 1.375 62 F CB 0.408 39.411 39.000 0.005 0.000 1.045 62 F HN 0.271 8.736 8.300 0.275 0.000 0.516 63 D N -1.339 118.996 120.400 -0.109 0.000 2.507 63 D HA 0.137 4.549 4.640 -0.379 0.000 0.280 63 D C -0.244 175.982 176.300 -0.123 0.000 1.219 63 D CA -0.552 53.328 54.000 -0.200 0.000 1.085 63 D CB 0.901 41.642 40.800 -0.099 0.000 1.134 63 D HN -0.541 7.826 8.370 0.042 0.029 0.583 64 S N -1.388 114.250 115.700 -0.104 0.000 2.454 64 S HA 0.136 4.576 4.470 -0.050 0.000 0.306 64 S C -0.683 173.882 174.600 -0.057 0.000 1.100 64 S CA -0.743 57.418 58.200 -0.066 0.000 1.087 64 S CB 0.931 64.094 63.200 -0.062 0.000 1.019 64 S HN 0.044 8.286 8.310 -0.113 0.000 0.480 65 D N 9.893 130.266 120.400 -0.045 0.000 2.541 65 D HA -0.075 4.506 4.640 -0.097 0.000 0.231 65 D C -0.143 176.112 176.300 -0.074 0.000 1.163 65 D CA 0.442 54.397 54.000 -0.075 0.000 1.077 65 D CB -0.820 39.937 40.800 -0.072 0.000 1.110 65 D HN 0.652 9.007 8.370 -0.025 0.000 0.499 66 T N 2.933 117.444 114.554 -0.072 0.000 3.799 66 T HA -0.464 3.856 4.350 -0.051 0.000 0.358 66 T C -0.753 173.926 174.700 -0.036 0.000 0.759 66 T CA 1.886 63.951 62.100 -0.058 0.000 1.869 66 T CB -1.037 67.787 68.868 -0.073 0.000 1.837 66 T HN 0.486 8.649 8.240 -0.074 0.032 0.762 67 N N -5.448 113.235 118.700 -0.028 0.000 2.716 67 N HA -0.522 4.209 4.740 -0.015 0.000 0.250 67 N C 0.158 175.660 175.510 -0.013 0.000 1.033 67 N CA 1.570 54.610 53.050 -0.016 0.000 0.727 67 N CB -1.895 36.588 38.487 -0.007 0.000 0.950 67 N HN -0.140 8.195 8.380 -0.034 0.024 0.541 68 V N -0.440 119.475 119.914 0.001 0.000 2.626 68 V HA -0.378 3.758 4.120 0.027 0.000 0.252 68 V C 0.784 176.892 176.094 0.023 0.000 1.067 68 V CA 3.093 65.416 62.300 0.038 0.000 1.081 68 V CB 0.311 32.200 31.823 0.109 0.000 0.686 68 V HN 0.285 8.358 8.190 -0.004 0.115 0.468 69 I N -2.101 118.463 120.570 -0.009 0.000 2.133 69 I HA -0.514 3.627 4.170 -0.049 0.000 0.238 69 I C 1.513 177.520 176.117 -0.182 0.000 1.074 69 I CA 3.815 65.068 61.300 -0.078 0.000 1.342 69 I CB -1.279 36.666 38.000 -0.091 0.000 1.053 69 I HN -0.150 8.032 8.210 -0.000 0.027 0.404 70 D N -0.606 119.663 120.400 -0.218 0.000 2.123 70 D HA -0.338 3.931 4.640 -0.618 0.000 0.196 70 D C 2.230 178.448 176.300 -0.137 0.000 0.992 70 D CA 3.230 57.054 54.000 -0.293 0.000 0.833 70 D CB -0.489 40.246 40.800 -0.108 0.000 0.954 70 D HN 0.015 8.297 8.370 -0.146 0.000 0.455 71 V N -0.522 119.353 119.914 -0.065 0.000 2.515 71 V HA -0.510 3.600 4.120 -0.018 0.000 0.250 71 V C 1.784 177.858 176.094 -0.033 0.000 1.058 71 V CA 3.785 66.068 62.300 -0.029 0.000 1.064 71 V CB -0.280 31.538 31.823 -0.008 0.000 0.675 71 V HN -0.424 7.733 8.190 -0.056 0.000 0.461 72 A N -0.020 122.774 122.820 -0.044 0.000 1.930 72 A HA -0.217 4.093 4.320 -0.016 0.000 0.217 72 A C 2.210 179.761 177.584 -0.056 0.000 1.175 72 A CA 3.351 55.366 52.037 -0.037 0.000 0.627 72 A CB -0.850 18.132 19.000 -0.030 0.000 0.815 72 A HN -0.124 7.777 8.150 -0.053 0.216 0.443 73 V N -2.055 117.803 119.914 -0.094 0.000 2.488 73 V HA -0.380 3.700 4.120 -0.067 0.000 0.246 73 V C 2.383 178.451 176.094 -0.042 0.000 1.046 73 V CA 3.992 66.241 62.300 -0.085 0.000 1.053 73 V CB -0.763 30.970 31.823 -0.151 0.000 0.679 73 V HN -0.378 7.628 8.190 -0.131 0.106 0.458 74 R N -0.734 119.746 120.500 -0.034 0.000 2.090 74 R HA -0.178 4.166 4.340 0.006 0.000 0.228 74 R C 2.275 178.570 176.300 -0.008 0.000 1.110 74 R CA 2.906 59.003 56.100 -0.004 0.000 0.973 74 R CB -0.316 29.991 30.300 0.012 0.000 0.869 74 R HN -0.164 8.074 8.270 -0.053 0.000 0.440 75 R N -0.923 119.569 120.500 -0.014 0.000 2.075 75 R HA -0.229 4.106 4.340 -0.008 0.000 0.232 75 R C 1.366 177.654 176.300 -0.020 0.000 1.126 75 R CA 2.907 59.000 56.100 -0.013 0.000 0.963 75 R CB -0.488 29.806 30.300 -0.009 0.000 0.858 75 R HN 0.047 8.196 8.270 -0.020 0.109 0.435 76 L N -5.106 116.102 121.223 -0.026 0.000 2.156 76 L HA -0.018 4.299 4.340 -0.038 0.000 0.208 76 L C 1.695 178.544 176.870 -0.036 0.000 1.095 76 L CA 2.299 57.118 54.840 -0.034 0.000 0.770 76 L CB 0.034 42.071 42.059 -0.037 0.000 0.914 76 L HN -0.587 7.627 8.230 -0.028 0.000 0.439 77 R N -0.565 119.920 120.500 -0.024 0.000 2.081 77 R HA -0.375 3.954 4.340 -0.017 0.000 0.235 77 R C 1.605 177.895 176.300 -0.016 0.000 1.131 77 R CA 2.709 58.799 56.100 -0.016 0.000 0.960 77 R CB -0.361 29.936 30.300 -0.004 0.000 0.856 77 R HN -0.255 8.002 8.270 -0.021 0.000 0.436 78 S N -4.523 111.168 115.700 -0.014 0.000 2.603 78 S HA -0.074 4.394 4.470 -0.003 0.000 0.220 78 S C 0.995 175.581 174.600 -0.023 0.000 0.967 78 S CA 1.393 59.587 58.200 -0.010 0.000 0.920 78 S CB -0.414 62.784 63.200 -0.003 0.000 0.773 78 S HN -0.447 7.856 8.310 -0.012 0.000 0.529 79 K N -0.666 119.710 120.400 -0.040 0.000 2.243 79 K HA -0.112 4.183 4.320 -0.042 0.000 0.201 79 K C 0.163 176.706 176.600 -0.095 0.000 1.051 79 K CA 2.397 58.651 56.287 -0.055 0.000 0.970 79 K CB 0.631 33.098 32.500 -0.056 0.000 0.755 79 K HN -0.483 7.523 8.250 -0.039 0.221 0.465 80 I N -3.229 117.266 120.570 -0.126 0.000 4.886 80 I HA 0.022 4.052 4.170 -0.232 0.000 0.312 80 I C -0.515 175.501 176.117 -0.169 0.000 1.161 80 I CA 1.271 62.420 61.300 -0.251 0.000 1.393 80 I CB 1.898 39.633 38.000 -0.441 0.000 1.647 80 I HN -0.788 7.367 8.210 -0.092 0.000 0.496 81 D N 1.973 122.330 120.400 -0.071 0.000 2.350 81 D HA -0.269 4.465 4.640 0.156 0.000 0.216 81 D C 1.409 177.752 176.300 0.072 0.000 0.968 81 D CA 2.936 56.968 54.000 0.053 0.000 0.894 81 D CB -0.585 40.236 40.800 0.036 0.000 0.909 81 D HN -0.396 7.923 8.370 -0.086 0.000 0.520 82 D N -1.914 118.506 120.400 0.034 0.000 2.172 82 D HA -0.287 4.370 4.640 0.030 0.000 0.196 82 D C 0.723 177.063 176.300 0.067 0.000 0.999 82 D CA 2.969 56.991 54.000 0.038 0.000 0.856 82 D CB 0.203 41.015 40.800 0.020 0.000 0.934 82 D HN -0.284 8.021 8.370 -0.001 0.065 0.453 83 D N -4.120 116.348 120.400 0.114 0.000 2.457 83 D HA -0.017 4.677 4.640 0.090 0.000 0.254 83 D C 1.278 177.701 176.300 0.206 0.000 1.097 83 D CA 0.713 54.794 54.000 0.136 0.000 0.870 83 D CB 1.354 42.233 40.800 0.133 0.000 1.253 83 D HN -0.765 7.660 8.370 0.125 0.019 0.500 84 F N -0.062 119.891 119.950 0.005 0.000 1.993 84 F HA -0.321 4.209 4.527 0.006 0.000 0.297 84 F C 0.305 176.108 175.800 0.004 0.000 1.177 84 F CA 3.079 61.082 58.000 0.006 0.000 1.182 84 F CB 0.569 39.573 39.000 0.008 0.000 0.958 84 F HN -0.476 8.064 8.300 0.400 0.000 0.496 85 E N -4.358 115.970 120.200 0.213 0.000 2.249 85 E HA 0.430 4.813 4.350 0.054 0.000 0.263 85 E C -2.248 174.391 176.600 0.066 0.000 0.950 85 E CA -2.650 53.809 56.400 0.098 0.000 0.827 85 E CB 1.751 31.509 29.700 0.097 0.000 1.220 85 E HN -0.605 8.060 8.360 0.280 -0.137 0.411 86 P HA 0.065 4.499 4.420 0.022 0.000 0.282 86 P C -1.367 175.932 177.300 -0.001 0.000 1.286 86 P CA -0.673 62.438 63.100 0.019 0.000 0.777 86 P CB 0.870 32.579 31.700 0.015 0.000 1.184 87 K N -2.049 118.337 120.400 -0.023 0.000 2.165 87 K HA -0.143 4.141 4.320 -0.059 0.000 0.270 87 K C -0.083 176.423 176.600 -0.156 0.000 1.091 87 K CA 0.906 57.147 56.287 -0.077 0.000 1.019 87 K CB -2.045 30.406 32.500 -0.081 0.000 1.101 87 K HN 0.139 8.383 8.250 -0.011 0.000 0.397 88 L N 3.044 124.198 121.223 -0.115 0.000 2.592 88 L HA 0.090 4.494 4.340 -0.121 -0.137 0.227 88 L C -0.435 176.332 176.870 -0.173 0.000 1.127 88 L CA -0.190 54.581 54.840 -0.115 0.000 0.884 88 L CB 1.122 43.168 42.059 -0.021 0.000 1.065 88 L HN -0.414 7.778 8.230 -0.064 0.000 0.457 89 I N -0.732 119.717 120.570 -0.202 0.000 2.396 89 I HA -0.096 4.067 4.170 -0.011 0.000 0.289 89 I C -1.042 174.917 176.117 -0.262 0.000 1.056 89 I CA 0.665 61.897 61.300 -0.113 0.000 1.365 89 I CB -0.128 37.874 38.000 0.004 0.000 1.407 89 I HN -0.777 7.258 8.210 -0.182 0.065 0.509 90 H N 8.701 127.790 119.070 0.031 0.000 2.771 90 H HA 0.433 4.963 4.556 -0.043 0.000 0.361 90 H C -1.664 173.585 175.328 -0.132 0.000 1.108 90 H CA -1.167 54.859 56.048 -0.037 0.000 1.201 90 H CB 4.308 34.056 29.762 -0.023 0.000 1.681 90 H HN 0.174 8.506 8.280 0.086 0.000 0.534 91 T N 3.885 118.392 114.554 -0.078 0.000 2.861 91 T HA 0.160 4.315 4.350 -0.325 0.000 0.287 91 T C -1.277 173.319 174.700 -0.174 0.000 1.003 91 T CA -0.399 61.515 62.100 -0.311 0.000 0.977 91 T CB 2.047 70.501 68.868 -0.691 0.000 0.996 91 T HN 0.182 8.432 8.240 0.017 0.000 0.448 92 V N 4.781 124.606 119.914 -0.149 0.000 2.370 92 V HA 0.006 4.073 4.120 -0.088 0.000 0.279 92 V C -1.070 174.973 176.094 -0.085 0.000 1.029 92 V CA -1.074 61.169 62.300 -0.094 0.000 0.870 92 V CB 1.112 32.897 31.823 -0.063 0.000 0.984 92 V HN 0.207 8.299 8.190 -0.164 0.000 0.451 93 R N 8.780 129.238 120.500 -0.069 0.000 2.586 93 R HA -0.287 4.019 4.340 -0.057 0.000 0.346 93 R C 0.575 176.854 176.300 -0.035 0.000 1.044 93 R CA 0.737 56.806 56.100 -0.051 0.000 1.004 93 R CB -0.717 29.559 30.300 -0.039 0.000 0.968 93 R HN 0.596 8.825 8.270 -0.068 0.000 0.438 94 G N 2.640 111.423 108.800 -0.029 0.000 2.181 94 G HA2 -0.294 3.661 3.960 -0.007 0.000 0.152 94 G HA3 -0.294 3.658 3.960 -0.012 0.000 0.152 94 G C -1.559 173.336 174.900 -0.009 0.000 1.026 94 G CA -0.180 44.912 45.100 -0.014 0.000 0.699 94 G HN 0.067 8.336 8.290 -0.035 0.000 0.497 95 A N -1.147 121.665 122.820 -0.013 0.000 1.748 95 A HA 0.226 4.550 4.320 0.007 0.000 0.171 95 A C -1.823 175.771 177.584 0.017 0.000 1.736 95 A CA 0.581 52.617 52.037 -0.002 0.000 1.179 95 A CB 1.070 20.062 19.000 -0.013 0.000 0.961 95 A HN -0.352 7.784 8.150 -0.024 0.000 0.653 96 G N -0.961 107.843 108.800 0.007 0.000 2.229 96 G HA2 0.063 4.086 3.960 0.105 0.000 0.089 96 G HA3 0.063 4.316 3.960 0.105 -0.229 0.089 96 G C -1.712 173.233 174.900 0.074 0.000 0.832 96 G CA 0.654 45.802 45.100 0.080 0.000 1.234 96 G HN -0.651 7.616 8.290 -0.038 0.000 0.466 97 Y N -0.991 119.319 120.300 0.016 0.000 2.519 97 Y HA 0.138 4.705 4.550 0.029 0.000 0.336 97 Y C -2.350 173.564 175.900 0.024 0.000 1.089 97 Y CA 0.228 58.341 58.100 0.021 0.000 1.025 97 Y CB 4.923 43.392 38.460 0.014 0.000 1.318 97 Y HN -0.041 8.343 8.280 0.175 0.000 0.452 98 V N 0.949 120.957 119.914 0.157 0.000 3.147 98 V HA 0.389 4.577 4.120 0.114 0.000 0.306 98 V C -2.816 173.354 176.094 0.127 0.000 1.209 98 V CA -2.341 60.029 62.300 0.118 0.000 1.023 98 V CB 4.908 36.773 31.823 0.070 0.000 1.059 98 V HN 0.453 8.708 8.190 0.108 0.000 0.435 99 L N 1.265 122.546 121.223 0.097 0.000 2.341 99 L HA 0.974 5.496 4.340 0.081 -0.133 0.278 99 L C -1.755 175.163 176.870 0.080 0.000 1.005 99 L CA -1.515 53.373 54.840 0.080 0.000 0.818 99 L CB 2.505 44.600 42.059 0.059 0.000 1.259 99 L HN 0.261 8.539 8.230 0.081 0.000 0.418 100 E N 1.605 121.859 120.200 0.090 0.000 2.403 100 E HA 0.305 4.699 4.350 0.073 0.000 0.280 100 E C -2.300 174.371 176.600 0.119 0.000 1.101 100 E CA -0.784 55.679 56.400 0.105 0.000 0.856 100 E CB 4.969 34.743 29.700 0.123 0.000 1.303 100 E HN 0.701 8.996 8.360 0.066 0.104 0.441 101 I N -4.184 116.446 120.570 0.100 0.000 2.566 101 I HA 0.489 4.703 4.170 0.072 0.000 0.303 101 I C 0.087 176.284 176.117 0.133 0.000 0.983 101 I CA -1.110 60.245 61.300 0.092 0.000 1.235 101 I CB 1.751 39.784 38.000 0.055 0.000 1.386 101 I HN 0.117 8.376 8.210 0.082 0.000 0.494 102 R N 2.978 123.565 120.500 0.146 0.000 2.161 102 R HA -0.127 4.298 4.340 0.140 0.000 0.213 102 R C 0.769 177.109 176.300 0.067 0.000 1.055 102 R CA 1.363 57.547 56.100 0.139 0.000 0.996 102 R CB -0.648 29.753 30.300 0.169 0.000 0.901 102 R HN 0.219 8.559 8.270 0.117 0.000 0.456 103 E N 0.296 120.528 120.200 0.053 0.000 2.160 103 E HA -0.249 4.118 4.350 0.029 0.000 0.195 103 E C 0.226 176.842 176.600 0.026 0.000 0.991 103 E CA 1.157 57.577 56.400 0.033 0.000 0.810 103 E CB -0.162 29.555 29.700 0.027 0.000 0.742 103 E HN 0.022 8.391 8.360 0.059 0.026 0.466 104 E N 0.000 120.218 120.200 0.030 0.000 2.725 104 E HA 0.000 4.361 4.350 0.018 0.000 0.291 104 E CA 0.000 56.413 56.400 0.022 0.000 0.976 104 E CB 0.000 29.716 29.700 0.026 0.000 0.812 104 E HN 0.000 8.365 8.360 0.041 0.019 0.440