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 2kg8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATLLTTDDL RRALVESAGE TDGTDLSGDF LDLRFEDIGY DSLALMETAA DATA SEQUENCE RLESRYGVSI PDDVAGRVDT PRELLDLING ALAEAA 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 A N 0.915 123.732 122.820 -0.004 0.000 2.407 2 A HA 0.220 4.541 4.320 0.002 0.000 0.248 2 A C 0.080 177.657 177.584 -0.012 0.000 1.082 2 A CA -0.230 51.805 52.037 -0.003 0.000 0.785 2 A CB 0.469 19.468 19.000 -0.003 0.000 1.020 2 A HN 0.211 8.358 8.150 -0.005 0.000 0.489 3 T N 2.908 117.455 114.554 -0.011 0.000 2.743 3 T HA -0.105 4.230 4.350 -0.026 0.000 0.290 3 T C -0.685 173.976 174.700 -0.064 0.000 0.908 3 T CA 1.138 63.222 62.100 -0.027 0.000 1.092 3 T CB -0.254 68.610 68.868 -0.008 0.000 0.882 3 T HN 0.078 8.319 8.240 0.001 0.000 0.531 4 L N 6.231 127.412 121.223 -0.072 0.000 2.375 4 L HA 0.150 4.427 4.340 -0.105 0.000 0.268 4 L C -0.087 176.698 176.870 -0.142 0.000 1.058 4 L CA -1.316 53.466 54.840 -0.096 0.000 0.803 4 L CB 1.193 43.217 42.059 -0.060 0.000 1.212 4 L HN -0.162 8.036 8.230 -0.053 0.000 0.451 5 L N -0.143 120.974 121.223 -0.177 0.000 2.397 5 L HA 0.011 4.303 4.340 -0.250 -0.102 0.271 5 L C 0.607 177.427 176.870 -0.083 0.000 1.148 5 L CA 0.113 54.839 54.840 -0.191 0.000 0.825 5 L CB 0.390 42.324 42.059 -0.207 0.000 1.117 5 L HN -0.072 8.064 8.230 -0.156 0.000 0.456 6 T N -0.155 114.368 114.554 -0.053 0.000 2.852 6 T HA 0.333 4.674 4.350 -0.015 0.000 0.281 6 T C 0.889 175.619 174.700 0.050 0.000 0.993 6 T CA -1.439 60.658 62.100 -0.006 0.000 0.933 6 T CB 1.384 70.254 68.868 0.003 0.000 1.187 6 T HN 0.883 9.549 8.240 -0.070 -0.468 0.559 7 T N -3.636 110.972 114.554 0.090 0.000 3.023 7 T HA -0.106 4.408 4.350 0.273 0.000 0.266 7 T C 1.656 176.523 174.700 0.279 0.000 1.093 7 T CA 3.629 65.874 62.100 0.242 0.000 1.129 7 T CB -0.327 68.653 68.868 0.186 0.000 0.899 7 T HN 0.203 8.477 8.240 0.057 0.000 0.491 8 D N 2.261 122.743 120.400 0.135 0.000 2.123 8 D HA -0.251 4.429 4.640 0.066 0.000 0.200 8 D C 1.587 177.917 176.300 0.050 0.000 0.976 8 D CA 4.770 58.815 54.000 0.075 0.000 0.831 8 D CB -0.196 40.635 40.800 0.051 0.000 0.974 8 D HN -0.369 8.038 8.370 0.101 0.024 0.469 9 D N 0.490 120.920 120.400 0.051 0.000 2.097 9 D HA -0.284 4.393 4.640 0.062 0.000 0.195 9 D C 2.173 178.512 176.300 0.065 0.000 0.989 9 D CA 3.471 57.499 54.000 0.047 0.000 0.827 9 D CB 0.043 40.834 40.800 -0.016 0.000 0.966 9 D HN -0.699 7.699 8.370 0.046 0.000 0.456 10 L N -0.246 121.028 121.223 0.085 0.000 2.017 10 L HA -0.300 4.103 4.340 0.106 0.000 0.208 10 L C 1.427 178.318 176.870 0.036 0.000 1.073 10 L CA 2.874 57.783 54.840 0.116 0.000 0.745 10 L CB -0.048 42.141 42.059 0.217 0.000 0.894 10 L HN -0.328 7.957 8.230 0.092 0.000 0.432 11 R N -1.396 119.058 120.500 -0.076 0.000 2.091 11 R HA -0.442 3.553 4.340 -0.577 0.000 0.238 11 R C 2.060 178.263 176.300 -0.162 0.000 1.136 11 R CA 3.617 59.495 56.100 -0.369 0.000 0.959 11 R CB -0.365 29.602 30.300 -0.555 0.000 0.856 11 R HN 0.204 8.383 8.270 0.043 0.116 0.437 12 R N -1.685 118.780 120.500 -0.059 0.000 2.083 12 R HA -0.324 3.995 4.340 -0.035 0.000 0.237 12 R C 2.289 178.597 176.300 0.012 0.000 1.137 12 R CA 2.695 58.786 56.100 -0.015 0.000 0.951 12 R CB -0.667 29.643 30.300 0.016 0.000 0.851 12 R HN -0.023 8.228 8.270 -0.032 0.000 0.434 13 A N -1.220 121.624 122.820 0.039 0.000 1.898 13 A HA -0.217 4.137 4.320 0.057 0.000 0.216 13 A C 2.634 180.266 177.584 0.080 0.000 1.181 13 A CA 2.684 54.759 52.037 0.064 0.000 0.620 13 A CB -0.584 18.470 19.000 0.089 0.000 0.819 13 A HN -0.667 7.510 8.150 0.045 0.000 0.442 14 L N 0.041 121.305 121.223 0.068 0.000 1.970 14 L HA -0.290 4.184 4.340 0.224 0.000 0.212 14 L C 2.135 179.100 176.870 0.158 0.000 1.071 14 L CA 2.900 57.812 54.840 0.121 0.000 0.751 14 L CB 0.002 42.049 42.059 -0.021 0.000 0.889 14 L HN -0.208 7.960 8.230 0.029 0.080 0.432 15 V N -1.112 118.823 119.914 0.037 0.000 2.287 15 V HA -0.557 3.825 4.120 0.052 -0.231 0.248 15 V C 2.624 178.748 176.094 0.049 0.000 1.053 15 V CA 4.409 66.728 62.300 0.032 0.000 1.027 15 V CB -0.203 31.605 31.823 -0.025 0.000 0.646 15 V HN 0.459 8.519 8.190 -0.032 0.111 0.447 16 E N -0.611 119.613 120.200 0.039 0.000 2.150 16 E HA -0.315 4.146 4.350 0.013 -0.104 0.193 16 E C 2.965 179.576 176.600 0.019 0.000 0.985 16 E CA 3.387 59.801 56.400 0.024 0.000 0.814 16 E CB -0.307 29.404 29.700 0.019 0.000 0.752 16 E HN -0.512 7.870 8.360 0.036 0.000 0.466 17 S N -0.925 114.801 115.700 0.043 0.000 2.501 17 S HA 0.000 4.451 4.470 -0.031 0.000 0.220 17 S C 0.200 174.735 174.600 -0.108 0.000 0.997 17 S CA 1.467 59.661 58.200 -0.010 0.000 0.919 17 S CB 0.389 63.607 63.200 0.029 0.000 0.778 17 S HN -0.588 7.775 8.310 0.088 0.000 0.523 18 A N 0.351 123.160 122.820 -0.019 0.000 2.076 18 A HA -0.185 3.827 4.320 -0.513 0.000 0.220 18 A C -0.304 177.204 177.584 -0.126 0.000 1.160 18 A CA 1.739 53.724 52.037 -0.088 0.000 0.653 18 A CB 0.107 19.238 19.000 0.219 0.000 0.801 18 A HN -0.474 7.570 8.150 0.092 0.162 0.455 19 G N -4.242 104.513 108.800 -0.075 0.000 2.827 19 G HA2 0.049 3.960 3.960 -0.081 0.000 0.202 19 G HA3 0.049 3.990 3.960 -0.032 0.000 0.202 19 G C -2.155 172.715 174.900 -0.049 0.000 1.185 19 G CA -0.031 45.034 45.100 -0.060 0.000 0.920 19 G HN -0.935 7.266 8.290 -0.054 0.057 0.550 20 E N 2.829 123.010 120.200 -0.032 0.000 1.852 20 E HA -0.063 4.268 4.350 -0.031 0.000 0.276 20 E C -0.747 175.842 176.600 -0.019 0.000 1.163 20 E CA 0.185 56.570 56.400 -0.026 0.000 1.117 20 E CB -1.418 28.270 29.700 -0.019 0.000 1.124 20 E HN 0.268 8.613 8.360 -0.025 0.000 0.458 21 T N 5.131 119.672 114.554 -0.021 0.000 3.032 21 T HA -0.479 4.003 4.350 -0.013 -0.139 0.453 21 T C -0.877 173.818 174.700 -0.007 0.000 0.774 21 T CA 1.502 63.594 62.100 -0.013 0.000 2.352 21 T CB -1.560 67.301 68.868 -0.011 0.000 1.663 21 T HN 0.081 8.268 8.240 -0.029 0.036 0.599 22 D N 0.730 121.128 120.400 -0.003 0.000 4.288 22 D HA -0.478 4.316 4.640 0.008 -0.149 0.248 22 D C -0.974 175.326 176.300 0.001 0.000 1.054 22 D CA 1.296 55.297 54.000 0.002 0.000 1.179 22 D CB -0.474 40.326 40.800 0.000 0.000 0.859 22 D HN 0.435 8.677 8.370 -0.004 0.125 0.402 23 G N 1.090 109.894 108.800 0.007 0.000 2.759 23 G HA2 0.230 4.191 3.960 0.002 0.000 0.197 23 G HA3 0.230 4.254 3.960 -0.001 -0.065 0.197 23 G C -0.409 174.503 174.900 0.020 0.000 1.067 23 G CA 0.411 45.514 45.100 0.006 0.000 0.742 23 G HN 0.407 8.606 8.290 0.015 0.100 0.651 24 T N 4.191 118.767 114.554 0.038 0.000 2.906 24 T HA 0.365 4.736 4.350 0.035 0.000 0.302 24 T C -0.977 173.735 174.700 0.020 0.000 1.002 24 T CA -0.504 61.625 62.100 0.048 0.000 0.988 24 T CB 2.336 71.266 68.868 0.103 0.000 0.972 24 T HN -0.831 7.436 8.240 0.046 0.000 0.447 25 D N 6.179 126.579 120.400 -0.001 0.000 2.144 25 D HA -0.374 4.243 4.640 -0.039 0.000 0.199 25 D C 0.208 176.458 176.300 -0.082 0.000 0.984 25 D CA 1.896 55.876 54.000 -0.032 0.000 0.834 25 D CB -0.276 40.514 40.800 -0.018 0.000 0.955 25 D HN 0.423 8.798 8.370 0.008 0.000 0.465 26 L N -4.845 116.345 121.223 -0.056 0.000 4.001 26 L HA -0.363 3.980 4.340 0.006 0.000 0.413 26 L C -0.800 176.048 176.870 -0.037 0.000 1.185 26 L CA 0.527 55.319 54.840 -0.080 0.000 0.963 26 L CB -2.585 39.307 42.059 -0.278 0.000 1.976 26 L HN -0.230 7.992 8.230 -0.013 0.000 0.939 27 S N 0.993 116.692 115.700 -0.001 0.000 2.498 27 S HA -0.092 4.409 4.470 0.051 0.000 0.314 27 S C 0.164 174.814 174.600 0.083 0.000 1.141 27 S CA 1.589 59.813 58.200 0.041 0.000 1.087 27 S CB -0.349 62.862 63.200 0.019 0.000 1.178 27 S HN -0.004 8.661 8.310 -0.008 -0.360 0.533 28 G N 5.259 114.151 108.800 0.153 0.000 2.441 28 G HA2 -0.177 3.830 3.960 0.078 0.000 0.222 28 G HA3 -0.177 3.834 3.960 0.085 0.000 0.222 28 G C -2.749 172.236 174.900 0.142 0.000 1.254 28 G CA 0.035 45.204 45.100 0.115 0.000 0.959 28 G HN -0.568 7.869 8.290 0.247 0.000 0.474 29 D N 3.452 123.880 120.400 0.047 0.000 2.563 29 D HA 0.307 4.868 4.640 -0.133 0.000 0.222 29 D C 0.301 176.558 176.300 -0.072 0.000 1.145 29 D CA -0.107 53.854 54.000 -0.064 0.000 1.001 29 D CB -1.117 39.632 40.800 -0.085 0.000 1.049 29 D HN 0.157 8.548 8.370 0.035 0.000 0.515 30 F N 0.216 120.118 119.950 -0.080 0.000 2.558 30 F HA -0.049 4.408 4.527 -0.118 0.000 0.298 30 F C 0.457 176.150 175.800 -0.178 0.000 1.119 30 F CA 1.596 59.523 58.000 -0.120 0.000 1.451 30 F CB 0.031 38.968 39.000 -0.105 0.000 1.091 30 F HN -0.491 7.749 8.300 -0.052 0.029 0.563 31 L N -1.614 119.228 121.223 -0.634 0.000 2.217 31 L HA -0.217 3.872 4.340 -0.418 0.000 0.211 31 L C 1.038 177.739 176.870 -0.282 0.000 1.107 31 L CA 1.372 55.927 54.840 -0.475 0.000 0.783 31 L CB -1.583 40.181 42.059 -0.490 0.000 0.919 31 L HN -0.255 7.425 8.230 -0.841 0.046 0.442 32 D N -2.961 117.303 120.400 -0.226 0.000 2.350 32 D HA -0.050 4.503 4.640 -0.144 0.000 0.213 32 D C -0.530 175.694 176.300 -0.127 0.000 1.031 32 D CA 0.477 54.386 54.000 -0.151 0.000 0.861 32 D CB 1.034 41.763 40.800 -0.118 0.000 0.926 32 D HN -0.675 7.513 8.370 -0.244 0.036 0.520 33 L N -0.235 120.902 121.223 -0.142 0.000 2.264 33 L HA 0.105 4.392 4.340 -0.087 0.000 0.289 33 L C -0.533 176.208 176.870 -0.215 0.000 1.044 33 L CA -0.931 53.836 54.840 -0.122 0.000 0.807 33 L CB 0.517 42.536 42.059 -0.066 0.000 1.192 33 L HN -0.840 7.089 8.230 -0.165 0.202 0.425 34 R N 1.366 121.770 120.500 -0.160 0.000 2.641 34 R HA -0.056 4.200 4.340 -0.296 -0.093 0.269 34 R C 0.795 176.996 176.300 -0.165 0.000 1.074 34 R CA 0.298 56.289 56.100 -0.182 0.000 1.133 34 R CB 0.657 30.928 30.300 -0.049 0.000 1.029 34 R HN 0.222 8.434 8.270 -0.096 0.000 0.488 35 F N 0.704 120.647 119.950 -0.011 0.000 2.161 35 F HA -0.378 4.118 4.527 -0.051 0.000 0.300 35 F C 1.922 177.783 175.800 0.101 0.000 1.089 35 F CA 4.262 62.267 58.000 0.007 0.000 1.282 35 F CB -0.429 38.566 39.000 -0.008 0.000 1.010 35 F HN 0.739 8.975 8.300 -0.107 0.000 0.485 36 E N -2.858 117.480 120.200 0.231 0.000 2.110 36 E HA -0.294 4.165 4.350 0.181 0.000 0.193 36 E C 2.157 178.827 176.600 0.118 0.000 0.988 36 E CA 2.578 59.074 56.400 0.160 0.000 0.804 36 E CB -0.862 28.904 29.700 0.110 0.000 0.745 36 E HN 0.241 8.712 8.360 0.207 0.013 0.458 37 D N -1.456 118.993 120.400 0.082 0.000 2.347 37 D HA -0.071 4.601 4.640 0.054 0.000 0.213 37 D C 0.681 177.022 176.300 0.069 0.000 0.985 37 D CA 2.033 56.065 54.000 0.054 0.000 0.879 37 D CB 0.355 41.167 40.800 0.020 0.000 0.919 37 D HN -0.479 7.804 8.370 0.068 0.128 0.526 38 I N -8.020 112.616 120.570 0.110 0.000 3.877 38 I HA 0.448 4.678 4.170 0.099 0.000 0.332 38 I C -0.334 175.909 176.117 0.211 0.000 1.525 38 I CA -1.062 60.323 61.300 0.140 0.000 1.146 38 I CB -0.612 37.463 38.000 0.125 0.000 1.137 38 I HN -0.785 7.329 8.210 0.135 0.177 0.424 39 G N 0.071 108.975 108.800 0.175 0.000 2.338 39 G HA2 -0.479 3.549 3.960 0.113 0.000 0.296 39 G HA3 -0.479 3.543 3.960 0.103 0.000 0.296 39 G C -1.145 173.866 174.900 0.185 0.000 1.040 39 G CA 0.840 46.026 45.100 0.144 0.000 1.004 39 G HN -0.606 7.686 8.290 0.144 0.084 0.509 40 Y N 0.869 121.237 120.300 0.113 0.000 2.341 40 Y HA 0.040 4.641 4.550 0.084 0.000 0.337 40 Y C -1.575 174.361 175.900 0.061 0.000 1.014 40 Y CA 0.183 58.353 58.100 0.117 0.000 1.111 40 Y CB 2.252 40.873 38.460 0.267 0.000 1.194 40 Y HN -0.427 8.065 8.280 0.354 0.000 0.462 41 D N 3.532 123.883 120.400 -0.082 0.000 2.193 41 D HA 0.201 4.857 4.640 0.027 0.000 0.249 41 D C 0.080 176.357 176.300 -0.039 0.000 1.034 41 D CA -1.365 52.608 54.000 -0.045 0.000 0.902 41 D CB 2.529 43.272 40.800 -0.095 0.000 1.182 41 D HN 0.002 8.155 8.370 -0.362 0.000 0.436 42 S N 0.756 116.451 115.700 -0.009 0.000 2.481 42 S HA -0.188 4.262 4.470 -0.033 0.000 0.231 42 S C 1.800 176.371 174.600 -0.049 0.000 0.996 42 S CA 2.357 60.540 58.200 -0.029 0.000 0.942 42 S CB -0.447 62.739 63.200 -0.023 0.000 0.768 42 S HN 0.348 8.659 8.310 0.002 0.000 0.520 43 L N 2.228 123.414 121.223 -0.061 0.000 2.027 43 L HA -0.224 4.089 4.340 -0.045 0.000 0.206 43 L C 1.063 177.885 176.870 -0.080 0.000 1.074 43 L CA 2.675 57.478 54.840 -0.062 0.000 0.745 43 L CB -0.396 41.627 42.059 -0.060 0.000 0.898 43 L HN -0.679 7.546 8.230 -0.062 -0.033 0.433 44 A N -0.898 121.832 122.820 -0.151 0.000 1.933 44 A HA -0.315 3.921 4.320 -0.140 0.000 0.218 44 A C 1.866 179.434 177.584 -0.027 0.000 1.175 44 A CA 3.079 54.994 52.037 -0.204 0.000 0.628 44 A CB -0.923 17.738 19.000 -0.565 0.000 0.814 44 A HN 0.276 8.718 8.150 -0.182 -0.401 0.444 45 L N -0.567 120.692 121.223 0.060 0.000 2.046 45 L HA -0.271 4.206 4.340 0.228 0.000 0.208 45 L C 1.548 178.409 176.870 -0.016 0.000 1.077 45 L CA 3.050 57.930 54.840 0.067 0.000 0.747 45 L CB -0.253 41.698 42.059 -0.180 0.000 0.896 45 L HN -0.467 7.649 8.230 -0.029 0.097 0.432 46 M N -1.716 117.868 119.600 -0.027 0.000 2.086 46 M HA -0.441 4.027 4.480 -0.020 0.000 0.261 46 M C 2.393 178.691 176.300 -0.003 0.000 1.067 46 M CA 2.508 57.797 55.300 -0.019 0.000 1.116 46 M CB -1.841 30.746 32.600 -0.022 0.000 1.348 46 M HN 0.281 8.368 8.290 -0.037 0.181 0.407 47 E N -0.019 120.178 120.200 -0.005 0.000 2.058 47 E HA -0.324 4.024 4.350 -0.002 0.000 0.194 47 E C 2.724 179.338 176.600 0.023 0.000 0.997 47 E CA 3.503 59.904 56.400 0.001 0.000 0.801 47 E CB -0.165 29.526 29.700 -0.016 0.000 0.746 47 E HN -0.036 8.314 8.360 -0.017 0.000 0.450 48 T N 1.828 116.412 114.554 0.049 0.000 2.622 48 T HA -0.347 4.048 4.350 0.075 0.000 0.266 48 T C 1.805 176.543 174.700 0.063 0.000 1.047 48 T CA 4.615 66.761 62.100 0.076 0.000 1.159 48 T CB -0.222 68.724 68.868 0.129 0.000 0.863 48 T HN 0.075 8.240 8.240 0.054 0.107 0.422 49 A N 0.324 123.171 122.820 0.045 0.000 1.883 49 A HA -0.311 4.047 4.320 0.062 0.000 0.217 49 A C 1.748 179.360 177.584 0.046 0.000 1.186 49 A CA 3.110 55.174 52.037 0.045 0.000 0.624 49 A CB -0.844 18.169 19.000 0.021 0.000 0.822 49 A HN 0.213 8.381 8.150 0.031 0.000 0.444 50 A N -1.863 120.974 122.820 0.029 0.000 1.972 50 A HA -0.274 4.213 4.320 0.023 -0.153 0.219 50 A C 1.768 179.366 177.584 0.023 0.000 1.169 50 A CA 2.640 54.691 52.037 0.022 0.000 0.635 50 A CB -0.759 18.247 19.000 0.010 0.000 0.810 50 A HN 0.399 8.562 8.150 0.022 0.000 0.446 51 R N -1.050 119.468 120.500 0.029 0.000 2.066 51 R HA -0.269 4.071 4.340 -0.000 0.000 0.232 51 R C 2.373 178.694 176.300 0.034 0.000 1.131 51 R CA 3.274 59.387 56.100 0.021 0.000 0.955 51 R CB -0.053 30.265 30.300 0.030 0.000 0.851 51 R HN -0.653 7.519 8.270 0.034 0.119 0.432 52 L N -1.713 119.568 121.223 0.097 0.000 2.056 52 L HA -0.377 4.125 4.340 0.270 0.000 0.207 52 L C 2.050 179.036 176.870 0.192 0.000 1.078 52 L CA 3.023 57.989 54.840 0.210 0.000 0.749 52 L CB -0.456 41.734 42.059 0.218 0.000 0.901 52 L HN -0.530 7.754 8.230 0.090 0.000 0.433 53 E N 0.119 120.384 120.200 0.108 0.000 2.038 53 E HA -0.445 3.965 4.350 0.100 0.000 0.195 53 E C 2.810 179.438 176.600 0.046 0.000 1.000 53 E CA 3.700 60.148 56.400 0.080 0.000 0.803 53 E CB -0.181 29.549 29.700 0.049 0.000 0.750 53 E HN 0.440 8.852 8.360 0.087 0.000 0.448 54 S N -2.397 113.309 115.700 0.010 0.000 2.428 54 S HA -0.157 4.306 4.470 -0.011 0.000 0.230 54 S C 0.908 175.461 174.600 -0.077 0.000 1.014 54 S CA 3.196 61.383 58.200 -0.023 0.000 0.957 54 S CB 0.033 63.218 63.200 -0.025 0.000 0.784 54 S HN -0.017 8.196 8.310 0.015 0.106 0.499 55 R N -0.499 119.913 120.500 -0.146 0.000 2.100 55 R HA -0.140 4.034 4.340 -0.277 0.000 0.220 55 R C 1.237 177.252 176.300 -0.475 0.000 1.091 55 R CA 2.364 58.240 56.100 -0.373 0.000 0.986 55 R CB 0.613 30.563 30.300 -0.584 0.000 0.888 55 R HN -0.451 7.640 8.270 -0.090 0.124 0.444 56 Y N -5.208 115.099 120.300 0.012 0.000 2.498 56 Y HA 0.039 4.596 4.550 0.011 0.000 0.259 56 Y C -0.169 175.737 175.900 0.010 0.000 1.086 56 Y CA -0.035 58.072 58.100 0.012 0.000 1.287 56 Y CB 1.159 39.628 38.460 0.015 0.000 1.146 56 Y HN -0.313 7.967 8.280 0.001 0.000 0.523 57 G N 0.273 109.144 108.800 0.118 0.000 2.754 57 G HA2 -0.224 3.763 3.960 0.044 0.000 0.215 57 G HA3 -0.224 3.777 3.960 0.069 0.000 0.215 57 G C -1.245 173.699 174.900 0.074 0.000 1.121 57 G CA -0.163 44.981 45.100 0.074 0.000 0.954 57 G HN -0.184 8.165 8.290 0.099 0.000 0.511 58 V N -4.315 115.644 119.914 0.074 0.000 3.164 58 V HA 0.508 4.657 4.120 0.048 0.000 0.313 58 V C -2.073 174.047 176.094 0.043 0.000 1.188 58 V CA -2.870 59.465 62.300 0.058 0.000 1.058 58 V CB 2.893 34.755 31.823 0.065 0.000 1.110 58 V HN -0.551 7.686 8.190 0.078 0.000 0.453 59 S N 0.168 115.889 115.700 0.034 0.000 2.776 59 S HA 0.308 4.999 4.470 0.026 -0.205 0.284 59 S C -1.200 173.414 174.600 0.024 0.000 1.160 59 S CA -0.183 58.032 58.200 0.026 0.000 1.051 59 S CB 1.059 64.271 63.200 0.020 0.000 1.037 59 S HN -0.149 8.181 8.310 0.033 0.000 0.485 60 I N 6.226 126.810 120.570 0.023 0.000 2.437 60 I HA 0.239 4.421 4.170 0.020 0.000 0.279 60 I C -2.228 173.898 176.117 0.014 0.000 1.028 60 I CA -2.837 58.475 61.300 0.021 0.000 1.142 60 I CB 0.933 38.948 38.000 0.025 0.000 1.266 60 I HN 0.471 9.194 8.210 0.024 -0.498 0.461 61 P HA 0.081 4.505 4.420 0.007 0.000 0.268 61 P C -0.131 177.173 177.300 0.005 0.000 1.208 61 P CA -0.404 62.700 63.100 0.008 0.000 0.777 61 P CB 0.884 32.589 31.700 0.008 0.000 0.875 62 D N 1.719 122.121 120.400 0.003 0.000 2.116 62 D HA -0.376 4.262 4.640 -0.003 0.000 0.193 62 D C 2.240 178.540 176.300 -0.000 0.000 0.998 62 D CA 4.624 58.624 54.000 -0.001 0.000 0.836 62 D CB -0.122 40.677 40.800 -0.002 0.000 0.951 62 D HN 0.406 8.778 8.370 0.003 0.000 0.449 63 D N -2.996 117.406 120.400 0.003 0.000 2.182 63 D HA -0.215 4.428 4.640 0.004 0.000 0.201 63 D C 1.337 177.642 176.300 0.008 0.000 0.986 63 D CA 2.673 56.676 54.000 0.005 0.000 0.847 63 D CB -0.084 40.720 40.800 0.006 0.000 0.942 63 D HN 0.258 8.630 8.370 0.003 0.000 0.467 64 V N -0.922 118.997 119.914 0.008 0.000 2.446 64 V HA -0.214 3.915 4.120 0.015 0.000 0.244 64 V C 1.559 177.660 176.094 0.012 0.000 1.039 64 V CA 2.517 64.824 62.300 0.013 0.000 1.045 64 V CB 0.450 32.281 31.823 0.014 0.000 0.681 64 V HN -0.614 7.431 8.190 0.007 0.150 0.459 65 A N 0.559 123.381 122.820 0.004 0.000 1.877 65 A HA -0.238 4.081 4.320 -0.002 0.000 0.216 65 A C 1.277 178.845 177.584 -0.027 0.000 1.186 65 A CA 2.590 54.622 52.037 -0.009 0.000 0.620 65 A CB -0.423 18.570 19.000 -0.012 0.000 0.822 65 A HN 0.660 8.700 8.150 0.004 0.112 0.443 66 G N -5.050 103.739 108.800 -0.018 0.000 3.474 66 G HA2 0.004 3.938 3.960 -0.044 0.000 0.269 66 G HA3 0.004 3.956 3.960 -0.015 0.000 0.269 66 G C -0.935 173.966 174.900 0.003 0.000 1.339 66 G CA -0.408 44.680 45.100 -0.020 0.000 1.258 66 G HN -0.153 8.131 8.290 -0.010 0.000 0.560 67 R N -0.904 119.605 120.500 0.014 0.000 2.526 67 R HA 0.082 4.444 4.340 0.035 0.000 0.346 67 R C -0.455 175.880 176.300 0.057 0.000 0.926 67 R CA -0.097 56.023 56.100 0.033 0.000 1.147 67 R CB 1.947 32.261 30.300 0.025 0.000 1.629 67 R HN -0.709 7.423 8.270 0.006 0.141 0.516 68 V N -1.395 118.560 119.914 0.068 0.000 2.267 68 V HA 0.015 4.201 4.120 0.109 0.000 0.254 68 V C -1.144 175.111 176.094 0.268 0.000 1.144 68 V CA -0.426 61.955 62.300 0.134 0.000 0.992 68 V CB -0.542 31.363 31.823 0.137 0.000 1.199 68 V HN -0.708 7.503 8.190 0.034 0.000 0.493 69 D N 4.775 125.302 120.400 0.212 0.000 2.219 69 D HA -0.131 4.705 4.640 0.327 0.000 0.205 69 D C -0.291 176.140 176.300 0.218 0.000 0.970 69 D CA 2.479 56.629 54.000 0.250 0.000 0.851 69 D CB 1.148 42.019 40.800 0.119 0.000 0.943 69 D HN 0.001 8.503 8.370 0.134 -0.051 0.488 70 T N -6.406 108.202 114.554 0.091 0.000 2.856 70 T HA 0.664 4.778 4.350 -0.393 0.000 0.283 70 T C -1.345 173.275 174.700 -0.132 0.000 1.008 70 T CA -3.735 58.269 62.100 -0.160 0.000 0.997 70 T CB 1.797 70.595 68.868 -0.116 0.000 0.992 70 T HN -0.273 8.371 8.240 0.123 -0.330 0.454 71 P HA -0.166 4.382 4.420 0.212 0.000 0.220 71 P C 0.567 177.859 177.300 -0.014 0.000 1.148 71 P CA 1.933 64.956 63.100 -0.128 0.000 0.803 71 P CB 0.041 31.639 31.700 -0.170 0.000 0.782 72 R N -3.310 117.129 120.500 -0.101 0.000 2.148 72 R HA -0.272 4.013 4.340 -0.091 0.000 0.227 72 R C 2.038 178.326 176.300 -0.020 0.000 1.103 72 R CA 3.118 59.168 56.100 -0.083 0.000 0.983 72 R CB -1.084 29.145 30.300 -0.118 0.000 0.874 72 R HN -0.234 7.901 8.270 -0.162 0.037 0.451 73 E N 0.353 120.562 120.200 0.016 0.000 2.107 73 E HA -0.260 4.101 4.350 0.018 0.000 0.191 73 E C 2.122 178.760 176.600 0.063 0.000 0.982 73 E CA 2.533 58.957 56.400 0.040 0.000 0.809 73 E CB -0.411 29.326 29.700 0.062 0.000 0.756 73 E HN -0.334 7.891 8.360 0.014 0.144 0.459 74 L N 0.063 121.350 121.223 0.107 0.000 2.017 74 L HA -0.269 4.124 4.340 0.088 0.000 0.208 74 L C 1.727 178.640 176.870 0.071 0.000 1.073 74 L CA 2.977 57.882 54.840 0.108 0.000 0.745 74 L CB 0.106 42.272 42.059 0.178 0.000 0.894 74 L HN -0.777 7.440 8.230 0.139 0.096 0.432 75 L N -1.823 119.436 121.223 0.060 0.000 2.217 75 L HA -0.313 4.047 4.340 0.033 0.000 0.211 75 L C 1.517 178.393 176.870 0.009 0.000 1.107 75 L CA 2.589 57.447 54.840 0.030 0.000 0.783 75 L CB -0.524 41.545 42.059 0.017 0.000 0.919 75 L HN -0.266 8.005 8.230 0.068 0.000 0.442 76 D N 0.036 120.441 120.400 0.008 0.000 2.117 76 D HA -0.277 4.358 4.640 -0.008 0.000 0.197 76 D C 2.181 178.486 176.300 0.008 0.000 0.987 76 D CA 3.753 57.753 54.000 0.001 0.000 0.829 76 D CB 0.120 40.920 40.800 0.000 0.000 0.961 76 D HN -0.279 7.887 8.370 0.015 0.213 0.460 77 L N -0.763 120.471 121.223 0.019 0.000 1.994 77 L HA -0.393 3.957 4.340 0.017 0.000 0.208 77 L C 2.350 179.231 176.870 0.018 0.000 1.071 77 L CA 3.306 58.158 54.840 0.021 0.000 0.745 77 L CB -0.032 42.045 42.059 0.030 0.000 0.892 77 L HN -0.024 8.222 8.230 0.026 0.000 0.431 78 I N -2.078 118.505 120.570 0.021 0.000 2.394 78 I HA -0.607 3.577 4.170 0.023 0.000 0.251 78 I C 1.913 178.029 176.117 -0.002 0.000 1.136 78 I CA 4.070 65.379 61.300 0.015 0.000 1.425 78 I CB -0.729 37.280 38.000 0.016 0.000 1.079 78 I HN -0.039 8.187 8.210 0.027 0.000 0.425 79 N N 0.564 119.260 118.700 -0.007 0.000 2.043 79 N HA -0.325 4.401 4.740 -0.024 0.000 0.193 79 N C 2.374 177.880 175.510 -0.007 0.000 1.037 79 N CA 3.832 56.874 53.050 -0.014 0.000 0.851 79 N CB -0.055 38.422 38.487 -0.016 0.000 1.027 79 N HN 0.525 8.702 8.380 -0.002 0.202 0.422 80 G N -2.073 106.726 108.800 -0.001 0.000 2.443 80 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.219 80 G HA3 -0.124 3.838 3.960 0.003 0.000 0.219 80 G C -0.272 174.631 174.900 0.006 0.000 1.131 80 G CA 1.366 46.467 45.100 0.002 0.000 0.775 80 G HN 0.004 8.294 8.290 0.001 0.000 0.547 81 A N 0.914 123.739 122.820 0.009 0.000 1.861 81 A HA -0.101 4.228 4.320 0.015 0.000 0.212 81 A C 1.756 179.349 177.584 0.016 0.000 1.199 81 A CA 1.687 53.733 52.037 0.016 0.000 0.613 81 A CB 0.134 19.148 19.000 0.023 0.000 0.846 81 A HN -0.454 7.567 8.150 0.009 0.134 0.446 82 L N -1.827 119.403 121.223 0.011 0.000 2.093 82 L HA -0.273 4.081 4.340 0.024 0.000 0.208 82 L C 2.750 179.622 176.870 0.004 0.000 1.085 82 L CA 2.595 57.441 54.840 0.009 0.000 0.755 82 L CB 0.092 42.143 42.059 -0.013 0.000 0.904 82 L HN 0.329 8.446 8.230 0.006 0.117 0.435 83 A N -2.618 120.201 122.820 -0.002 0.000 2.066 83 A HA -0.176 4.142 4.320 -0.004 0.000 0.218 83 A C 0.050 177.635 177.584 0.003 0.000 1.157 83 A CA 2.150 54.186 52.037 -0.002 0.000 0.670 83 A CB -0.232 18.765 19.000 -0.006 0.000 0.804 83 A HN -0.368 7.780 8.150 -0.004 0.000 0.453 84 E N -3.047 117.156 120.200 0.006 0.000 2.501 84 E HA 0.039 4.393 4.350 0.006 0.000 0.200 84 E C -1.263 175.343 176.600 0.011 0.000 1.016 84 E CA -1.077 55.327 56.400 0.007 0.000 0.921 84 E CB 0.515 30.219 29.700 0.007 0.000 1.034 84 E HN -0.521 7.694 8.360 0.006 0.149 0.468 85 A N -0.251 122.577 122.820 0.014 0.000 2.340 85 A HA 0.277 4.608 4.320 0.017 0.000 0.331 85 A C -2.050 175.545 177.584 0.018 0.000 1.140 85 A CA -0.768 51.280 52.037 0.019 0.000 0.801 85 A CB 2.031 21.047 19.000 0.027 0.000 1.234 85 A HN -0.660 7.301 8.150 0.013 0.197 0.469 86 A N 0.000 122.831 122.820 0.018 0.000 2.254 86 A HA 0.000 4.330 4.320 0.017 0.000 0.244 86 A CA 0.000 52.047 52.037 0.017 0.000 0.836 86 A CB 0.000 19.008 19.000 0.013 0.000 0.831 86 A HN 0.000 8.161 8.150 0.018 0.000 0.486