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 2kz3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGVLRVGLCP GLTEEMIQLL RSHRIKTVVD LVSADLEEVA QKCGLSYKAL DATA SEQUENCE VALRRVLLAQ FSAFPVNGAD LYEELKTSTA ILS 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 4.502 4.480 0.036 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 G N 2.798 111.618 108.800 0.034 0.000 2.668 2 G HA2 0.318 4.294 3.960 0.027 0.000 0.284 2 G HA3 0.318 4.297 3.960 0.032 0.000 0.284 2 G C -2.856 172.055 174.900 0.018 0.000 1.456 2 G CA 0.604 45.721 45.100 0.028 0.000 1.214 2 G HN 0.307 8.614 8.290 0.030 0.000 0.568 3 V N 0.706 120.628 119.914 0.013 0.000 2.932 3 V HA 0.120 4.246 4.120 0.010 0.000 0.307 3 V C -1.293 174.805 176.094 0.006 0.000 1.147 3 V CA -1.485 60.821 62.300 0.010 0.000 0.951 3 V CB 4.230 36.058 31.823 0.009 0.000 1.031 3 V HN -0.112 8.086 8.190 0.013 0.000 0.426 4 L N 3.078 124.304 121.223 0.005 0.000 2.342 4 L HA 0.611 4.951 4.340 -0.000 0.000 0.271 4 L C -1.012 175.860 176.870 0.004 0.000 1.008 4 L CA -1.210 53.632 54.840 0.002 0.000 0.818 4 L CB 1.857 43.916 42.059 -0.000 0.000 1.296 4 L HN 0.137 8.372 8.230 0.007 0.000 0.427 5 R N -0.466 120.035 120.500 0.002 0.000 2.921 5 R HA 0.119 4.461 4.340 0.005 0.000 0.268 5 R C -1.779 174.521 176.300 0.001 0.000 1.008 5 R CA -1.060 55.042 56.100 0.003 0.000 0.876 5 R CB 1.390 31.692 30.300 0.004 0.000 1.395 5 R HN -0.087 8.183 8.270 -0.001 0.000 0.443 6 V N 0.387 120.302 119.914 0.002 0.000 2.432 6 V HA 0.061 4.181 4.120 0.000 0.000 0.271 6 V C 0.229 176.323 176.094 0.000 0.000 1.046 6 V CA 0.710 63.010 62.300 0.001 0.000 0.945 6 V CB 0.456 32.281 31.823 0.002 0.000 0.992 6 V HN 0.149 8.341 8.190 0.003 0.000 0.471 7 G N 6.311 115.110 108.800 -0.001 0.000 2.253 7 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.209 7 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.209 7 G C -0.005 174.893 174.900 -0.002 0.000 0.997 7 G CA 0.100 45.200 45.100 -0.001 0.000 0.640 7 G HN 0.362 8.651 8.290 -0.002 0.000 0.496 8 L N -1.680 119.541 121.223 -0.003 0.000 2.187 8 L HA -0.132 4.206 4.340 -0.003 0.000 0.213 8 L C -0.390 176.476 176.870 -0.007 0.000 1.100 8 L CA 2.099 56.936 54.840 -0.005 0.000 0.765 8 L CB -0.133 41.922 42.059 -0.006 0.000 0.904 8 L HN -0.421 7.740 8.230 -0.003 0.067 0.437 9 C N -7.558 111.738 119.300 -0.007 0.000 3.239 9 C HA 0.296 4.752 4.460 -0.007 0.000 0.329 9 C C -2.109 172.877 174.990 -0.007 0.000 1.252 9 C CA -3.798 55.215 59.018 -0.009 0.000 1.323 9 C CB 2.375 30.107 27.740 -0.014 0.000 1.663 9 C HN -0.631 7.564 8.230 -0.007 0.031 0.487 10 P HA -0.037 4.381 4.420 -0.003 0.000 0.252 10 P C -1.475 175.822 177.300 -0.004 0.000 1.694 10 P CA 0.774 63.872 63.100 -0.004 0.000 1.163 10 P CB -1.938 29.760 31.700 -0.003 0.000 1.934 11 G N 1.168 109.965 108.800 -0.004 0.000 4.264 11 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.204 11 G HA3 -0.101 3.856 3.960 -0.006 0.000 0.204 11 G C -0.958 173.940 174.900 -0.003 0.000 1.003 11 G CA 0.716 45.814 45.100 -0.004 0.000 0.998 11 G HN 0.230 8.488 8.290 -0.004 0.029 0.361 12 L N 2.855 124.075 121.223 -0.005 0.000 2.461 12 L HA 0.108 4.447 4.340 -0.002 0.000 0.272 12 L C 0.460 177.330 176.870 -0.001 0.000 1.197 12 L CA 0.361 55.199 54.840 -0.003 0.000 0.836 12 L CB -0.034 42.023 42.059 -0.004 0.000 1.105 12 L HN 0.031 8.257 8.230 -0.007 0.000 0.477 13 T N -1.209 113.345 114.554 0.001 0.000 2.930 13 T HA 0.340 4.691 4.350 0.002 0.000 0.290 13 T C -0.300 174.402 174.700 0.003 0.000 1.052 13 T CA -2.185 59.917 62.100 0.002 0.000 1.017 13 T CB 3.054 71.923 68.868 0.003 0.000 1.137 13 T HN -0.049 8.192 8.240 0.002 0.000 0.511 14 E N 1.208 121.411 120.200 0.004 0.000 2.209 14 E HA -0.381 3.972 4.350 0.005 0.000 0.196 14 E C 1.832 178.435 176.600 0.006 0.000 0.993 14 E CA 3.167 59.570 56.400 0.005 0.000 0.819 14 E CB -0.068 29.635 29.700 0.004 0.000 0.745 14 E HN 0.626 8.987 8.360 0.003 0.000 0.477 15 E N -2.198 118.005 120.200 0.005 0.000 2.058 15 E HA -0.295 4.058 4.350 0.006 0.000 0.194 15 E C 2.377 178.981 176.600 0.007 0.000 0.997 15 E CA 2.728 59.132 56.400 0.006 0.000 0.801 15 E CB -0.676 29.027 29.700 0.005 0.000 0.746 15 E HN 0.388 8.718 8.360 0.004 0.032 0.450 16 M N -1.085 118.519 119.600 0.007 0.000 2.213 16 M HA -0.303 4.182 4.480 0.008 0.000 0.263 16 M C 2.237 178.544 176.300 0.012 0.000 1.062 16 M CA 3.473 58.779 55.300 0.008 0.000 1.105 16 M CB -0.041 32.563 32.600 0.007 0.000 1.385 16 M HN -0.700 7.593 8.290 0.006 0.000 0.417 17 I N -2.393 118.183 120.570 0.011 0.000 2.286 17 I HA -0.435 3.743 4.170 0.014 0.000 0.248 17 I C 1.999 178.126 176.117 0.017 0.000 1.115 17 I CA 2.271 63.579 61.300 0.013 0.000 1.392 17 I CB -1.744 36.262 38.000 0.010 0.000 1.065 17 I HN -0.626 7.466 8.210 0.009 0.123 0.418 18 Q N 0.055 119.864 119.800 0.015 0.000 2.119 18 Q HA -0.224 4.127 4.340 0.017 0.000 0.201 18 Q C 2.548 178.561 176.000 0.022 0.000 0.972 18 Q CA 2.691 58.504 55.803 0.017 0.000 0.847 18 Q CB -0.727 28.019 28.738 0.013 0.000 0.903 18 Q HN -0.639 7.531 8.270 0.012 0.107 0.433 19 L N -1.310 119.925 121.223 0.020 0.000 2.046 19 L HA -0.358 3.995 4.340 0.022 0.000 0.208 19 L C 2.405 179.299 176.870 0.040 0.000 1.077 19 L CA 2.962 57.815 54.840 0.023 0.000 0.747 19 L CB -0.130 41.937 42.059 0.012 0.000 0.896 19 L HN -0.749 7.402 8.230 0.016 0.089 0.432 20 L N -2.807 118.440 121.223 0.041 0.000 2.056 20 L HA -0.375 4.013 4.340 0.080 0.000 0.207 20 L C 2.189 179.100 176.870 0.069 0.000 1.078 20 L CA 3.016 57.893 54.840 0.060 0.000 0.749 20 L CB -0.636 41.450 42.059 0.044 0.000 0.901 20 L HN -0.607 7.641 8.230 0.030 0.000 0.433 21 R N -1.283 119.244 120.500 0.045 0.000 2.152 21 R HA -0.315 4.043 4.340 0.031 0.000 0.232 21 R C 2.901 179.228 176.300 0.044 0.000 1.117 21 R CA 2.716 58.837 56.100 0.036 0.000 0.981 21 R CB -0.783 29.532 30.300 0.024 0.000 0.870 21 R HN -0.009 8.283 8.270 0.036 0.000 0.451 22 S N -1.184 114.552 115.700 0.059 0.000 2.383 22 S HA -0.205 4.294 4.470 0.048 0.000 0.227 22 S C 0.591 175.259 174.600 0.114 0.000 1.026 22 S CA 2.315 60.556 58.200 0.069 0.000 0.981 22 S CB -0.001 63.236 63.200 0.061 0.000 0.818 22 S HN -0.456 7.756 8.310 0.056 0.131 0.472 23 H N -0.525 118.549 119.070 0.007 0.000 2.524 23 H HA 0.048 4.608 4.556 0.007 0.000 0.280 23 H C -0.688 174.645 175.328 0.009 0.000 1.018 23 H CA -0.154 55.899 56.048 0.008 0.000 1.165 23 H CB 0.207 29.974 29.762 0.009 0.000 1.411 23 H HN -0.721 7.553 8.280 0.183 0.115 0.569 24 R N -4.792 115.703 120.500 -0.007 0.000 3.641 24 R HA -0.410 3.922 4.340 -0.014 0.000 0.286 24 R C -0.579 175.698 176.300 -0.038 0.000 1.153 24 R CA 0.755 56.829 56.100 -0.043 0.000 0.775 24 R CB -3.402 26.844 30.300 -0.089 0.000 1.215 24 R HN -0.550 7.528 8.270 0.039 0.216 0.474 25 I N -1.581 119.000 120.570 0.020 0.000 2.932 25 I HA -0.363 3.830 4.170 0.039 0.000 0.295 25 I C 0.805 176.933 176.117 0.018 0.000 1.227 25 I CA 0.695 62.019 61.300 0.040 0.000 1.429 25 I CB -0.556 37.488 38.000 0.073 0.000 1.339 25 I HN -0.315 7.908 8.210 0.058 0.021 0.589 26 K N 5.721 126.132 120.400 0.018 0.000 2.488 26 K HA 0.120 4.444 4.320 0.007 0.000 0.255 26 K C -0.128 176.482 176.600 0.016 0.000 1.036 26 K CA -0.734 55.560 56.287 0.013 0.000 0.990 26 K CB 1.107 33.614 32.500 0.012 0.000 1.304 26 K HN -0.079 8.385 8.250 0.027 -0.198 0.505 27 T N -4.733 109.828 114.554 0.012 0.000 2.689 27 T HA -0.049 4.308 4.350 0.012 0.000 0.308 27 T C 2.012 176.719 174.700 0.011 0.000 1.021 27 T CA -0.421 61.686 62.100 0.012 0.000 0.973 27 T CB 0.841 69.715 68.868 0.011 0.000 1.113 27 T HN -0.180 8.067 8.240 0.011 0.000 0.522 28 V N -4.416 115.503 119.914 0.008 0.000 2.527 28 V HA -0.385 3.736 4.120 0.002 0.000 0.255 28 V C 1.257 177.352 176.094 0.003 0.000 1.081 28 V CA 2.960 65.263 62.300 0.004 0.000 1.092 28 V CB -0.545 31.279 31.823 0.001 0.000 0.673 28 V HN 0.369 8.565 8.190 0.008 0.000 0.470 29 V N -4.055 115.862 119.914 0.005 0.000 2.332 29 V HA -0.370 3.745 4.120 -0.008 0.000 0.248 29 V C 1.425 177.520 176.094 0.001 0.000 1.055 29 V CA 2.939 65.239 62.300 -0.001 0.000 1.038 29 V CB -0.885 30.939 31.823 0.001 0.000 0.651 29 V HN -0.842 7.316 8.190 0.008 0.037 0.450 30 D N -0.727 119.679 120.400 0.010 0.000 2.183 30 D HA -0.199 4.452 4.640 0.018 0.000 0.203 30 D C 2.042 178.357 176.300 0.025 0.000 0.969 30 D CA 2.310 56.322 54.000 0.020 0.000 0.842 30 D CB 0.473 41.289 40.800 0.027 0.000 0.957 30 D HN -0.286 7.987 8.370 0.011 0.104 0.484 31 L N 0.745 121.980 121.223 0.020 0.000 2.081 31 L HA -0.280 4.079 4.340 0.032 0.000 0.212 31 L C 2.309 179.193 176.870 0.023 0.000 1.080 31 L CA 2.833 57.686 54.840 0.022 0.000 0.754 31 L CB -0.846 41.217 42.059 0.007 0.000 0.893 31 L HN -0.699 7.447 8.230 0.015 0.093 0.433 32 V N -3.235 116.686 119.914 0.012 0.000 2.546 32 V HA -0.350 3.778 4.120 0.015 0.000 0.254 32 V C 0.795 176.903 176.094 0.025 0.000 1.076 32 V CA 2.706 65.012 62.300 0.011 0.000 1.087 32 V CB 0.083 31.900 31.823 -0.010 0.000 0.674 32 V HN -0.553 7.623 8.190 0.005 0.018 0.470 33 S N -1.953 113.765 115.700 0.029 0.000 2.497 33 S HA -0.041 4.451 4.470 0.036 0.000 0.221 33 S C 0.034 174.666 174.600 0.054 0.000 1.037 33 S CA 0.965 59.189 58.200 0.040 0.000 0.920 33 S CB 1.355 64.580 63.200 0.042 0.000 0.800 33 S HN -0.262 7.896 8.310 0.026 0.168 0.505 34 A N 1.711 124.564 122.820 0.055 0.000 2.482 34 A HA -0.169 4.190 4.320 0.066 0.000 0.249 34 A C -0.570 177.052 177.584 0.063 0.000 1.114 34 A CA 0.680 52.753 52.037 0.061 0.000 0.797 34 A CB 0.110 19.144 19.000 0.058 0.000 1.067 34 A HN -0.518 7.551 8.150 0.048 0.109 0.514 35 D N 0.940 121.374 120.400 0.056 0.000 3.110 35 D HA 0.007 4.682 4.640 0.057 0.000 0.254 35 D C 0.047 176.392 176.300 0.076 0.000 1.283 35 D CA -0.062 53.971 54.000 0.055 0.000 0.944 35 D CB -1.740 39.078 40.800 0.031 0.000 1.066 35 D HN 0.309 8.709 8.370 0.050 0.000 0.496 36 L N 0.731 122.024 121.223 0.117 0.000 2.079 36 L HA -0.360 4.043 4.340 0.106 0.000 0.210 36 L C 0.739 177.755 176.870 0.243 0.000 1.081 36 L CA 3.413 58.351 54.840 0.164 0.000 0.752 36 L CB -0.197 41.967 42.059 0.174 0.000 0.896 36 L HN -0.572 7.654 8.230 0.114 0.072 0.433 37 E N -2.541 117.783 120.200 0.207 0.000 2.077 37 E HA -0.388 3.978 4.350 0.026 0.000 0.193 37 E C 2.172 178.786 176.600 0.023 0.000 0.989 37 E CA 2.989 59.407 56.400 0.029 0.000 0.800 37 E CB -1.144 28.471 29.700 -0.142 0.000 0.746 37 E HN 0.505 8.960 8.360 0.184 0.015 0.452 38 E N -0.153 120.063 120.200 0.026 0.000 2.051 38 E HA -0.196 4.153 4.350 -0.001 0.000 0.189 38 E C 2.491 179.106 176.600 0.026 0.000 0.979 38 E CA 2.414 58.822 56.400 0.013 0.000 0.803 38 E CB 0.013 29.716 29.700 0.006 0.000 0.761 38 E HN -0.861 7.437 8.360 0.036 0.083 0.451 39 V N 0.240 120.177 119.914 0.038 0.000 2.332 39 V HA -0.456 3.675 4.120 0.018 0.000 0.248 39 V C 2.377 178.497 176.094 0.044 0.000 1.055 39 V CA 3.907 66.227 62.300 0.034 0.000 1.038 39 V CB -0.884 30.959 31.823 0.034 0.000 0.651 39 V HN 0.401 8.619 8.190 0.047 0.000 0.450 40 A N 0.008 122.875 122.820 0.078 0.000 1.908 40 A HA -0.282 4.080 4.320 0.069 0.000 0.218 40 A C 2.131 179.750 177.584 0.059 0.000 1.181 40 A CA 3.062 55.152 52.037 0.089 0.000 0.627 40 A CB -0.653 18.456 19.000 0.182 0.000 0.818 40 A HN 0.401 8.500 8.150 0.104 0.113 0.445 41 Q N -2.810 117.016 119.800 0.044 0.000 2.119 41 Q HA -0.326 4.029 4.340 0.025 0.000 0.201 41 Q C 2.770 178.780 176.000 0.016 0.000 0.972 41 Q CA 2.699 58.516 55.803 0.023 0.000 0.847 41 Q CB 0.056 28.798 28.738 0.007 0.000 0.903 41 Q HN -0.535 7.763 8.270 0.047 0.000 0.433 42 K N -0.676 119.732 120.400 0.014 0.000 2.026 42 K HA -0.235 4.087 4.320 0.004 0.000 0.208 42 K C 2.180 178.785 176.600 0.009 0.000 1.048 42 K CA 2.736 59.028 56.287 0.008 0.000 0.929 42 K CB 0.199 32.702 32.500 0.004 0.000 0.713 42 K HN -0.113 8.069 8.250 0.018 0.078 0.439 43 C N -4.495 114.813 119.300 0.014 0.000 2.495 43 C HA 0.059 4.524 4.460 0.008 0.000 0.275 43 C C 1.144 176.143 174.990 0.014 0.000 1.392 43 C CA 0.408 59.433 59.018 0.012 0.000 1.766 43 C CB 2.402 30.151 27.740 0.014 0.000 1.933 43 C HN 0.062 8.303 8.230 0.019 0.000 0.519 44 G N 2.310 111.121 108.800 0.019 0.000 2.203 44 G HA2 -0.382 3.591 3.960 0.021 0.000 0.231 44 G HA3 -0.382 3.587 3.960 0.014 0.000 0.231 44 G C -1.138 173.776 174.900 0.024 0.000 1.058 44 G CA -0.018 45.094 45.100 0.019 0.000 0.781 44 G HN -0.063 8.021 8.290 0.023 0.219 0.496 45 L N -1.592 119.650 121.223 0.032 0.000 2.448 45 L HA 0.306 4.660 4.340 0.023 0.000 0.258 45 L C 0.327 177.227 176.870 0.050 0.000 1.104 45 L CA -1.107 53.752 54.840 0.033 0.000 0.800 45 L CB 1.786 43.862 42.059 0.027 0.000 1.241 45 L HN 0.251 8.399 8.230 0.037 0.104 0.472 46 S N 0.019 115.744 115.700 0.042 0.000 2.404 46 S HA 0.169 4.684 4.470 0.076 0.000 0.309 46 S C -0.124 174.521 174.600 0.075 0.000 1.076 46 S CA -0.899 57.337 58.200 0.059 0.000 1.095 46 S CB 0.340 63.561 63.200 0.034 0.000 0.972 46 S HN 0.143 8.468 8.310 0.025 0.000 0.484 47 Y N 9.421 129.721 120.300 -0.000 0.000 2.333 47 Y HA -0.432 4.118 4.550 0.000 0.000 0.290 47 Y C 0.244 176.144 175.900 -0.000 0.000 1.144 47 Y CA 3.525 61.625 58.100 -0.000 0.000 1.228 47 Y CB 0.162 38.621 38.460 -0.001 0.000 0.985 47 Y HN 0.681 9.098 8.280 0.228 0.000 0.542 48 K N -2.107 118.383 120.400 0.149 0.000 2.103 48 K HA -0.387 4.015 4.320 0.137 0.000 0.207 48 K C 1.815 178.408 176.600 -0.013 0.000 1.048 48 K CA 2.907 59.243 56.287 0.083 0.000 0.930 48 K CB -1.081 31.460 32.500 0.069 0.000 0.716 48 K HN 0.218 8.534 8.250 0.164 0.033 0.444 49 A N -0.283 122.515 122.820 -0.036 0.000 1.969 49 A HA -0.152 4.146 4.320 -0.036 0.000 0.218 49 A C 2.152 179.670 177.584 -0.110 0.000 1.169 49 A CA 2.735 54.739 52.037 -0.055 0.000 0.635 49 A CB -0.756 18.221 19.000 -0.038 0.000 0.810 49 A HN -0.420 7.611 8.150 -0.013 0.111 0.445 50 L N -1.249 119.848 121.223 -0.209 0.000 2.023 50 L HA -0.119 4.107 4.340 -0.191 0.000 0.205 50 L C 1.991 178.683 176.870 -0.297 0.000 1.073 50 L CA 2.486 57.149 54.840 -0.295 0.000 0.745 50 L CB -0.866 40.903 42.059 -0.484 0.000 0.900 50 L HN -0.883 7.088 8.230 -0.223 0.125 0.435 51 V N -0.422 119.264 119.914 -0.379 0.000 2.392 51 V HA -0.498 3.514 4.120 -0.179 0.000 0.249 51 V C 0.502 176.552 176.094 -0.073 0.000 1.059 51 V CA 3.367 65.561 62.300 -0.178 0.000 1.051 51 V CB -0.220 31.609 31.823 0.009 0.000 0.658 51 V HN 0.223 8.104 8.190 -0.514 0.000 0.455 52 A N -0.773 122.009 122.820 -0.063 0.000 1.908 52 A HA -0.299 4.013 4.320 -0.014 0.000 0.218 52 A C 2.067 179.632 177.584 -0.032 0.000 1.181 52 A CA 3.431 55.449 52.037 -0.031 0.000 0.627 52 A CB -1.004 17.981 19.000 -0.025 0.000 0.818 52 A HN -0.373 7.715 8.150 -0.081 0.013 0.445 53 L N -2.241 118.952 121.223 -0.050 0.000 2.093 53 L HA -0.350 3.976 4.340 -0.023 0.000 0.208 53 L C 2.236 179.088 176.870 -0.029 0.000 1.085 53 L CA 3.231 58.049 54.840 -0.037 0.000 0.755 53 L CB -0.316 41.714 42.059 -0.048 0.000 0.904 53 L HN -0.780 7.323 8.230 -0.073 0.084 0.435 54 R N -1.323 119.150 120.500 -0.045 0.000 2.073 54 R HA -0.412 3.914 4.340 -0.024 0.000 0.234 54 R C 2.141 178.435 176.300 -0.009 0.000 1.134 54 R CA 3.897 59.980 56.100 -0.030 0.000 0.952 54 R CB -0.376 29.900 30.300 -0.041 0.000 0.850 54 R HN -0.430 7.720 8.270 -0.071 0.078 0.433 55 R N -0.559 119.937 120.500 -0.007 0.000 2.105 55 R HA -0.287 4.057 4.340 0.007 0.000 0.239 55 R C 2.585 178.893 176.300 0.014 0.000 1.135 55 R CA 3.391 59.494 56.100 0.005 0.000 0.967 55 R CB -0.263 30.040 30.300 0.004 0.000 0.861 55 R HN -0.027 8.234 8.270 -0.016 0.000 0.442 56 V N -0.325 119.595 119.914 0.010 0.000 2.427 56 V HA -0.377 3.756 4.120 0.021 0.000 0.248 56 V C 2.189 178.304 176.094 0.035 0.000 1.051 56 V CA 3.964 66.275 62.300 0.019 0.000 1.048 56 V CB -0.507 31.322 31.823 0.010 0.000 0.666 56 V HN -0.567 7.529 8.190 0.001 0.094 0.456 57 L N -0.509 120.734 121.223 0.034 0.000 2.017 57 L HA -0.315 4.063 4.340 0.063 0.000 0.208 57 L C 2.392 179.322 176.870 0.099 0.000 1.073 57 L CA 3.681 58.555 54.840 0.058 0.000 0.745 57 L CB -0.444 41.639 42.059 0.040 0.000 0.894 57 L HN -0.315 7.842 8.230 0.018 0.083 0.432 58 L N -4.534 116.729 121.223 0.066 0.000 2.156 58 L HA -0.163 4.236 4.340 0.098 0.000 0.208 58 L C 1.701 178.643 176.870 0.120 0.000 1.095 58 L CA 2.956 57.842 54.840 0.075 0.000 0.770 58 L CB -1.683 40.380 42.059 0.007 0.000 0.914 58 L HN 0.055 8.306 8.230 0.036 0.000 0.439 59 A N -0.350 122.519 122.820 0.082 0.000 1.908 59 A HA -0.293 4.072 4.320 0.075 0.000 0.218 59 A C 2.147 179.789 177.584 0.097 0.000 1.181 59 A CA 2.834 54.916 52.037 0.076 0.000 0.627 59 A CB -0.658 18.369 19.000 0.046 0.000 0.818 59 A HN 0.049 8.040 8.150 0.059 0.194 0.445 60 Q N -3.160 116.697 119.800 0.096 0.000 2.172 60 Q HA -0.269 4.102 4.340 0.053 0.000 0.200 60 Q C 2.581 178.638 176.000 0.094 0.000 0.964 60 Q CA 2.127 57.975 55.803 0.075 0.000 0.855 60 Q CB -0.011 28.758 28.738 0.052 0.000 0.918 60 Q HN -0.575 7.750 8.270 0.091 0.000 0.444 61 F N 0.754 120.714 119.950 0.016 0.000 2.171 61 F HA -0.278 4.256 4.527 0.012 0.000 0.300 61 F C -0.580 175.235 175.800 0.025 0.000 1.090 61 F CA 1.868 59.878 58.000 0.016 0.000 1.293 61 F CB 1.005 40.014 39.000 0.014 0.000 1.013 61 F HN -0.738 7.621 8.300 0.283 0.111 0.486 62 S N -6.424 109.455 115.700 0.298 0.000 2.570 62 S HA 0.105 4.672 4.470 0.162 0.000 0.286 62 S C -0.596 174.115 174.600 0.185 0.000 1.143 62 S CA -0.965 57.370 58.200 0.225 0.000 0.921 62 S CB 1.969 65.337 63.200 0.279 0.000 1.108 62 S HN -0.580 7.882 8.310 0.270 0.011 0.456 63 A N 5.615 128.546 122.820 0.185 0.000 1.865 63 A HA -0.175 4.217 4.320 0.120 0.000 0.217 63 A C 0.375 178.082 177.584 0.205 0.000 1.191 63 A CA 1.607 53.756 52.037 0.186 0.000 0.623 63 A CB -0.035 19.100 19.000 0.226 0.000 0.826 63 A HN 0.370 8.623 8.150 0.171 0.000 0.444 64 F N 0.159 120.131 119.950 0.036 0.000 2.440 64 F HA 0.109 4.649 4.527 0.022 0.000 0.323 64 F C -1.468 174.348 175.800 0.027 0.000 1.192 64 F CA -3.164 54.853 58.000 0.028 0.000 1.252 64 F CB -0.437 38.578 39.000 0.025 0.000 1.214 64 F HN -0.553 8.073 8.300 0.542 0.000 0.578 65 P HA 0.019 4.464 4.420 0.043 0.000 0.272 65 P C -1.682 175.673 177.300 0.091 0.000 1.223 65 P CA 0.155 63.297 63.100 0.069 0.000 0.784 65 P CB 0.509 32.221 31.700 0.020 0.000 0.923 66 V N 0.976 120.913 119.914 0.039 0.000 2.971 66 V HA 0.095 4.231 4.120 0.026 0.000 0.281 66 V C -1.702 174.372 176.094 -0.034 0.000 1.470 66 V CA -0.750 61.560 62.300 0.017 0.000 0.966 66 V CB 2.709 34.551 31.823 0.032 0.000 1.156 66 V HN -0.239 7.962 8.190 0.018 0.000 0.441 67 N N 5.475 124.153 118.700 -0.037 0.000 2.444 67 N HA 0.187 4.889 4.740 -0.064 0.000 0.271 67 N C -0.411 175.045 175.510 -0.091 0.000 1.069 67 N CA -0.144 52.870 53.050 -0.059 0.000 0.965 67 N CB 0.689 39.152 38.487 -0.040 0.000 1.092 67 N HN 0.108 8.477 8.380 -0.019 0.000 0.476 68 G N 2.192 110.917 108.800 -0.126 0.000 2.588 68 G HA2 0.017 3.868 3.960 -0.181 0.000 0.278 68 G HA3 0.017 3.864 3.960 -0.188 0.000 0.278 68 G C -1.490 173.343 174.900 -0.112 0.000 1.307 68 G CA -0.474 44.532 45.100 -0.157 0.000 1.016 68 G HN 0.239 8.458 8.290 -0.119 0.000 0.503 69 A N -0.228 122.527 122.820 -0.108 0.000 2.273 69 A HA 0.259 4.520 4.320 -0.098 0.000 0.320 69 A C -0.786 176.736 177.584 -0.104 0.000 1.358 69 A CA -0.447 51.533 52.037 -0.095 0.000 0.910 69 A CB 0.759 19.716 19.000 -0.072 0.000 1.159 69 A HN -0.038 8.040 8.150 -0.119 0.000 0.526 70 D N 6.359 126.680 120.400 -0.130 0.000 2.524 70 D HA 0.112 4.692 4.640 -0.100 0.000 0.222 70 D C -0.674 175.495 176.300 -0.219 0.000 1.142 70 D CA -0.405 53.510 54.000 -0.141 0.000 0.973 70 D CB -0.863 39.860 40.800 -0.128 0.000 1.025 70 D HN 0.266 8.553 8.370 -0.139 0.000 0.519 71 L N 1.209 122.340 121.223 -0.153 0.000 2.499 71 L HA -0.091 4.109 4.340 -0.234 0.000 0.273 71 L C 0.305 177.115 176.870 -0.099 0.000 1.195 71 L CA 0.079 54.828 54.840 -0.152 0.000 0.882 71 L CB 0.380 42.404 42.059 -0.058 0.000 1.133 71 L HN -0.381 7.788 8.230 -0.103 0.000 0.483 72 Y N 1.430 121.730 120.300 -0.001 0.000 2.745 72 Y HA -0.134 4.417 4.550 0.001 0.000 0.335 72 Y C 0.688 176.587 175.900 -0.002 0.000 1.212 72 Y CA 0.557 58.657 58.100 -0.000 0.000 1.535 72 Y CB -0.160 38.301 38.460 0.000 0.000 1.220 72 Y HN -0.035 8.110 8.280 -0.226 0.000 0.531 73 E N 4.735 125.033 120.200 0.164 0.000 3.659 73 E HA -0.003 4.392 4.350 0.075 0.000 0.217 73 E C -0.854 175.781 176.600 0.058 0.000 1.141 73 E CA -0.239 56.211 56.400 0.083 0.000 1.340 73 E CB 0.197 29.925 29.700 0.048 0.000 1.295 73 E HN 0.256 8.728 8.360 0.186 0.000 0.434 74 E N 1.262 121.496 120.200 0.057 0.000 2.102 74 E HA 0.220 4.573 4.350 0.006 0.000 0.263 74 E C -1.097 175.501 176.600 -0.004 0.000 0.894 74 E CA -0.633 55.777 56.400 0.015 0.000 0.746 74 E CB 0.641 30.343 29.700 0.003 0.000 1.129 74 E HN -0.114 8.294 8.360 0.080 0.000 0.416 75 L N 7.537 128.751 121.223 -0.015 0.000 2.275 75 L HA 0.266 4.600 4.340 -0.011 0.000 0.288 75 L C 0.710 177.566 176.870 -0.023 0.000 1.046 75 L CA -0.684 54.146 54.840 -0.017 0.000 0.805 75 L CB 1.125 43.173 42.059 -0.018 0.000 1.193 75 L HN 0.513 8.729 8.230 -0.023 0.000 0.426 76 K N 4.074 124.463 120.400 -0.018 0.000 1.991 76 K HA -0.214 4.096 4.320 -0.017 0.000 0.212 76 K C -0.265 176.325 176.600 -0.017 0.000 1.049 76 K CA 1.783 58.060 56.287 -0.017 0.000 0.932 76 K CB -0.140 32.352 32.500 -0.014 0.000 0.717 76 K HN 0.611 8.851 8.250 -0.016 0.000 0.441 77 T N -1.448 113.097 114.554 -0.015 0.000 4.131 77 T HA -0.266 4.077 4.350 -0.013 0.000 0.347 77 T C -0.992 173.703 174.700 -0.010 0.000 0.755 77 T CA 0.771 62.862 62.100 -0.014 0.000 1.936 77 T CB -0.927 67.928 68.868 -0.022 0.000 1.861 77 T HN -0.246 7.986 8.240 -0.014 0.000 0.863 78 S N -1.356 114.339 115.700 -0.008 0.000 2.798 78 S HA 0.180 4.648 4.470 -0.004 0.000 0.312 78 S C -0.233 174.364 174.600 -0.004 0.000 1.122 78 S CA -1.164 57.033 58.200 -0.005 0.000 0.949 78 S CB 1.189 64.386 63.200 -0.005 0.000 1.235 78 S HN -0.594 7.711 8.310 -0.008 0.000 0.552 79 T N 0.426 114.978 114.554 -0.003 0.000 3.669 79 T HA -0.291 4.058 4.350 -0.002 0.000 0.371 79 T C -1.658 173.041 174.700 -0.002 0.000 0.763 79 T CA 0.147 62.245 62.100 -0.002 0.000 1.877 79 T CB -0.315 68.551 68.868 -0.003 0.000 1.799 79 T HN -0.046 8.192 8.240 -0.002 0.000 0.720 80 A N -0.251 122.567 122.820 -0.002 0.000 2.256 80 A HA 0.179 4.498 4.320 -0.002 0.000 0.318 80 A C -0.780 176.803 177.584 -0.001 0.000 1.103 80 A CA -1.115 50.921 52.037 -0.002 0.000 0.860 80 A CB 1.923 20.921 19.000 -0.003 0.000 1.182 80 A HN -0.283 7.856 8.150 -0.002 0.010 0.501 81 I N 0.396 120.966 120.570 -0.001 0.000 2.573 81 I HA -0.185 3.984 4.170 -0.001 0.000 0.295 81 I C 0.540 176.656 176.117 -0.000 0.000 1.141 81 I CA 0.820 62.119 61.300 -0.001 0.000 1.364 81 I CB -0.779 37.221 38.000 -0.001 0.000 1.447 81 I HN 0.216 8.425 8.210 -0.002 0.000 0.571 82 L N 8.437 129.660 121.223 0.000 0.000 2.217 82 L HA -0.124 4.216 4.340 0.001 0.000 0.211 82 L C -0.550 176.320 176.870 0.001 0.000 1.107 82 L CA 1.837 56.677 54.840 0.001 0.000 0.783 82 L CB 0.527 42.587 42.059 0.001 0.000 0.919 82 L HN 0.522 8.752 8.230 -0.000 0.000 0.442 83 S N 0.000 115.700 115.700 0.001 0.000 2.498 83 S HA 0.000 4.471 4.470 0.001 0.000 0.327 83 S CA 0.000 58.200 58.200 0.001 0.000 1.107 83 S CB 0.000 63.200 63.200 0.001 0.000 0.593 83 S HN 0.000 8.284 8.310 0.000 0.026 0.517