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 1b4r_1_A DATA FIRST_RESID 8 DATA SEQUENCE ATLVGPHGPL ASGQLAAFHI AAPLPVTATR WDFGDGSAEV DAAGPAASHR DATA SEQUENCE YVLPGRYHVT AVLALGAGSA LLGTDVQVEA 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 8 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 8 A C 0.000 177.568 177.584 -0.027 0.000 1.274 8 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 8 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 9 T N 0.265 114.811 114.554 -0.013 0.000 2.897 9 T HA 0.155 4.491 4.350 -0.024 0.000 0.294 9 T C -0.065 174.604 174.700 -0.052 0.000 1.004 9 T CA -0.251 61.834 62.100 -0.025 0.000 1.106 9 T CB 1.354 70.215 68.868 -0.011 0.000 0.949 9 T HN 0.430 8.538 8.240 0.006 0.136 0.520 10 L N 7.108 128.299 121.223 -0.053 0.000 2.358 10 L HA 0.099 4.440 4.340 0.001 0.000 0.274 10 L C -0.818 175.980 176.870 -0.119 0.000 1.136 10 L CA -0.412 54.408 54.840 -0.033 0.000 0.970 10 L CB -0.842 41.222 42.059 0.009 0.000 1.314 10 L HN 0.390 8.594 8.230 -0.043 0.000 0.427 11 V N 6.154 125.908 119.914 -0.266 0.000 2.339 11 V HA 0.086 4.000 4.120 -0.344 0.000 0.261 11 V C -1.118 174.707 176.094 -0.449 0.000 1.058 11 V CA -1.198 60.811 62.300 -0.484 0.000 0.897 11 V CB -0.417 30.705 31.823 -1.168 0.000 1.052 11 V HN 0.119 8.155 8.190 -0.257 0.000 0.480 12 G N 7.514 115.963 108.800 -0.586 0.000 3.986 12 G HA2 0.410 3.582 3.960 -1.312 0.000 0.343 12 G HA3 0.410 3.289 3.960 -1.802 0.000 0.343 12 G C -2.619 171.509 174.900 -1.287 0.000 1.413 12 G CA -2.185 42.134 45.100 -1.300 0.000 1.143 12 G HN -0.288 7.718 8.290 -0.473 0.000 0.488 13 P HA 0.103 4.242 4.420 -0.469 0.000 0.275 13 P C -1.730 175.278 177.300 -0.487 0.000 1.228 13 P CA -0.370 62.416 63.100 -0.524 0.000 0.786 13 P CB 1.004 32.581 31.700 -0.205 0.000 0.927 14 H N -4.622 114.355 119.070 -0.155 0.000 2.905 14 H HA 0.128 4.637 4.556 -0.079 0.000 0.260 14 H C -1.109 174.181 175.328 -0.064 0.000 1.403 14 H CA -1.193 54.794 56.048 -0.103 0.000 1.290 14 H CB 0.449 30.145 29.762 -0.110 0.000 1.840 14 H HN -0.121 8.166 8.280 0.012 0.000 0.466 15 G N 0.168 109.020 108.800 0.086 0.000 3.229 15 G HA2 0.258 4.232 3.960 0.023 0.000 0.165 15 G HA3 0.258 4.218 3.960 0.001 0.000 0.165 15 G C -1.841 173.000 174.900 -0.099 0.000 1.753 15 G CA -0.651 44.450 45.100 0.002 0.000 1.054 15 G HN 0.352 8.693 8.290 0.084 0.000 0.544 16 P HA 0.069 4.417 4.420 -0.121 0.000 0.282 16 P C -1.331 175.904 177.300 -0.107 0.000 1.249 16 P CA -0.476 62.566 63.100 -0.096 0.000 0.806 16 P CB 0.711 32.383 31.700 -0.047 0.000 0.984 17 L N 2.940 124.093 121.223 -0.116 0.000 2.426 17 L HA 0.324 4.653 4.340 -0.019 0.000 0.255 17 L C -1.641 175.232 176.870 0.006 0.000 1.080 17 L CA -1.342 53.468 54.840 -0.050 0.000 0.960 17 L CB -1.763 40.254 42.059 -0.070 0.000 1.326 17 L HN 0.418 8.574 8.230 -0.123 0.000 0.441 18 A N 2.358 125.188 122.820 0.018 0.000 2.242 18 A HA 0.424 4.858 4.320 0.024 -0.100 0.304 18 A C -1.615 176.008 177.584 0.065 0.000 1.100 18 A CA -1.302 50.753 52.037 0.030 0.000 0.860 18 A CB 1.542 20.552 19.000 0.017 0.000 1.168 18 A HN -0.376 7.780 8.150 0.010 0.000 0.503 19 S N -0.489 115.250 115.700 0.066 0.000 2.555 19 S HA -0.406 4.145 4.470 0.135 0.000 0.293 19 S C 1.185 175.831 174.600 0.077 0.000 1.248 19 S CA 1.153 59.408 58.200 0.092 0.000 1.096 19 S CB -0.465 62.780 63.200 0.074 0.000 0.881 19 S HN -0.348 7.991 8.310 0.049 0.000 0.498 20 G N 6.614 115.469 108.800 0.092 0.000 2.356 20 G HA2 -0.385 3.668 3.960 0.056 0.000 0.233 20 G HA3 -0.385 3.603 3.960 0.047 0.000 0.233 20 G C -1.837 173.088 174.900 0.042 0.000 1.105 20 G CA -0.143 44.992 45.100 0.058 0.000 0.861 20 G HN 0.029 8.309 8.290 0.129 0.087 0.493 21 Q N -1.089 118.744 119.800 0.055 0.000 2.387 21 Q HA 0.400 4.750 4.340 0.018 0.000 0.273 21 Q C -1.845 174.153 176.000 -0.003 0.000 1.089 21 Q CA -2.096 53.727 55.803 0.033 0.000 0.824 21 Q CB 3.573 32.342 28.738 0.051 0.000 1.367 21 Q HN -0.151 8.175 8.270 0.092 0.000 0.443 22 L N 4.348 125.560 121.223 -0.019 0.000 2.321 22 L HA 0.585 5.043 4.340 -0.134 -0.198 0.272 22 L C -0.889 175.971 176.870 -0.016 0.000 1.050 22 L CA -1.083 53.719 54.840 -0.064 0.000 0.893 22 L CB 0.166 42.190 42.059 -0.059 0.000 1.272 22 L HN 0.415 8.642 8.230 -0.005 0.000 0.435 23 A N 5.936 128.767 122.820 0.019 0.000 2.332 23 A HA 0.037 4.467 4.320 0.184 0.000 0.258 23 A C -1.807 175.851 177.584 0.123 0.000 1.087 23 A CA -0.350 51.796 52.037 0.182 0.000 0.802 23 A CB 1.382 20.681 19.000 0.499 0.000 1.042 23 A HN 0.484 8.597 8.150 -0.062 0.000 0.489 24 A N 0.453 123.310 122.820 0.061 0.000 2.311 24 A HA 0.354 4.693 4.320 0.031 0.000 0.306 24 A C -2.069 175.490 177.584 -0.041 0.000 1.189 24 A CA -1.026 51.025 52.037 0.023 0.000 0.791 24 A CB 1.846 20.833 19.000 -0.023 0.000 1.172 24 A HN -0.065 8.079 8.150 -0.010 0.000 0.481 25 F N 2.117 121.879 119.950 -0.313 0.000 2.518 25 F HA 0.563 5.093 4.527 -0.175 -0.107 0.338 25 F C -0.608 175.183 175.800 -0.015 0.000 1.065 25 F CA -1.932 55.905 58.000 -0.270 0.000 1.012 25 F CB 4.295 42.926 39.000 -0.615 0.000 1.297 25 F HN 0.168 8.439 8.300 0.128 0.106 0.489 26 H N -2.831 116.505 119.070 0.443 0.000 3.140 26 H HA 0.428 5.471 4.556 0.621 -0.114 0.336 26 H C -2.493 173.113 175.328 0.463 0.000 1.142 26 H CA -0.767 55.560 56.048 0.465 0.000 1.308 26 H CB 3.084 32.958 29.762 0.186 0.000 1.970 26 H HN 0.913 9.469 8.280 0.460 0.000 0.521 27 I N 1.507 122.418 120.570 0.568 0.000 2.607 27 I HA 0.818 5.232 4.170 0.067 -0.204 0.305 27 I C -0.908 175.387 176.117 0.297 0.000 0.995 27 I CA -2.514 58.914 61.300 0.213 0.000 1.148 27 I CB 2.091 40.080 38.000 -0.019 0.000 1.323 27 I HN 0.318 8.796 8.210 0.653 0.125 0.461 28 A N 2.584 125.495 122.820 0.151 0.000 2.357 28 A HA 0.447 4.873 4.320 0.178 0.000 0.295 28 A C -1.923 175.702 177.584 0.069 0.000 1.121 28 A CA -0.619 51.512 52.037 0.157 0.000 0.742 28 A CB 2.114 21.234 19.000 0.201 0.000 1.181 28 A HN 0.288 8.547 8.150 0.057 -0.074 0.454 29 A N 3.168 126.020 122.820 0.053 0.000 3.445 29 A HA 0.170 4.506 4.320 0.026 0.000 0.184 29 A C -2.328 175.268 177.584 0.020 0.000 1.331 29 A CA 1.467 53.520 52.037 0.026 0.000 1.364 29 A CB -0.770 18.235 19.000 0.009 0.000 1.117 29 A HN 0.593 8.781 8.150 0.062 0.000 0.502 30 P HA 0.151 4.576 4.420 0.009 0.000 0.220 30 P C -0.976 176.336 177.300 0.020 0.000 1.806 30 P CA -0.568 62.540 63.100 0.013 0.000 0.976 30 P CB -2.009 29.695 31.700 0.006 0.000 1.952 31 L N 0.247 121.482 121.223 0.021 0.000 2.244 31 L HA -0.348 4.005 4.340 0.023 0.000 0.239 31 L C -0.217 176.664 176.870 0.018 0.000 1.131 31 L CA 4.053 58.905 54.840 0.019 0.000 0.854 31 L CB -2.119 39.948 42.059 0.014 0.000 0.951 31 L HN -0.079 8.096 8.230 0.019 0.067 0.449 32 P HA 0.086 4.514 4.420 0.014 0.000 0.237 32 P C -2.040 175.271 177.300 0.019 0.000 1.788 32 P CA -0.855 62.254 63.100 0.014 0.000 1.061 32 P CB -1.784 29.923 31.700 0.011 0.000 1.967 33 V N 2.820 122.750 119.914 0.027 0.000 2.407 33 V HA 0.176 4.313 4.120 0.027 0.000 0.278 33 V C 1.144 177.261 176.094 0.038 0.000 1.037 33 V CA -1.180 61.141 62.300 0.034 0.000 0.900 33 V CB 0.488 32.342 31.823 0.052 0.000 0.983 33 V HN -0.174 7.993 8.190 0.028 0.039 0.459 34 T N 3.706 118.281 114.554 0.035 0.000 2.985 34 T HA 0.123 4.495 4.350 0.036 0.000 0.254 34 T C -0.710 174.018 174.700 0.046 0.000 1.021 34 T CA -0.028 62.093 62.100 0.035 0.000 0.957 34 T CB 1.271 70.154 68.868 0.024 0.000 1.047 34 T HN 0.267 8.524 8.240 0.029 0.000 0.511 35 A N 1.394 124.245 122.820 0.052 0.000 2.594 35 A HA 0.355 4.905 4.320 0.085 -0.179 0.296 35 A C -2.939 174.686 177.584 0.069 0.000 1.061 35 A CA 0.057 52.133 52.037 0.065 0.000 0.689 35 A CB 2.666 21.692 19.000 0.043 0.000 1.280 35 A HN -0.761 7.416 8.150 0.045 0.000 0.406 36 T N 0.427 115.046 114.554 0.108 0.000 2.864 36 T HA 0.738 5.225 4.350 -0.003 -0.139 0.299 36 T C -1.724 173.031 174.700 0.092 0.000 1.166 36 T CA -1.922 60.217 62.100 0.064 0.000 1.007 36 T CB 2.919 71.839 68.868 0.087 0.000 1.219 36 T HN 0.390 8.612 8.240 0.145 0.105 0.506 37 R N 4.970 125.459 120.500 -0.019 0.000 2.412 37 R HA 0.786 5.472 4.340 0.113 -0.279 0.304 37 R C -0.186 176.111 176.300 -0.005 0.000 1.066 37 R CA -1.127 54.991 56.100 0.030 0.000 0.923 37 R CB 1.998 32.290 30.300 -0.013 0.000 1.156 37 R HN 0.521 8.595 8.270 -0.127 0.120 0.513 38 W N 4.248 125.519 121.300 -0.049 0.000 2.116 38 W HA 0.337 5.219 4.660 0.066 -0.183 0.374 38 W C -0.672 175.768 176.519 -0.132 0.000 1.445 38 W CA -0.561 56.783 57.345 -0.000 0.000 1.582 38 W CB 1.709 31.267 29.460 0.164 0.000 1.263 38 W HN 0.713 9.135 8.180 0.530 0.076 0.683 39 D N -1.686 118.878 120.400 0.273 0.000 2.375 39 D HA 0.529 5.358 4.640 -0.138 -0.272 0.241 39 D C 0.024 176.542 176.300 0.364 0.000 1.361 39 D CA -0.413 53.652 54.000 0.108 0.000 0.995 39 D CB 2.373 43.263 40.800 0.149 0.000 1.312 39 D HN -0.052 8.642 8.370 0.540 0.000 0.576 40 F N 2.491 122.443 119.950 0.002 0.000 2.123 40 F HA 0.368 5.119 4.527 0.373 0.000 0.289 40 F C 1.849 177.802 175.800 0.256 0.000 1.099 40 F CA -1.538 56.477 58.000 0.025 0.000 1.234 40 F CB 0.754 39.486 39.000 -0.448 0.000 1.034 40 F HN 0.042 8.036 8.300 -0.511 0.000 0.479 41 G N -4.022 104.990 108.800 0.353 0.000 2.157 41 G HA2 -0.350 3.743 3.960 0.221 0.000 0.248 41 G HA3 -0.350 3.838 3.960 0.380 0.000 0.248 41 G C -0.435 174.718 174.900 0.422 0.000 0.979 41 G CA 0.392 45.693 45.100 0.336 0.000 0.650 41 G HN -0.137 8.170 8.290 0.210 0.109 0.529 42 D N -0.607 120.031 120.400 0.396 0.000 2.706 42 D HA 0.020 5.078 4.640 0.696 0.000 0.236 42 D C 0.330 176.770 176.300 0.233 0.000 1.231 42 D CA -1.764 52.461 54.000 0.375 0.000 0.828 42 D CB -0.268 40.579 40.800 0.077 0.000 1.015 42 D HN -0.502 8.027 8.370 0.356 0.054 0.484 43 G N -0.952 107.962 108.800 0.190 0.000 2.349 43 G HA2 -0.307 3.714 3.960 0.102 0.000 0.213 43 G HA3 -0.307 3.714 3.960 0.102 0.000 0.213 43 G C 0.042 174.977 174.900 0.059 0.000 1.044 43 G CA 0.029 45.195 45.100 0.110 0.000 0.633 43 G HN -0.186 8.128 8.290 0.210 0.102 0.506 44 S N 4.801 120.532 115.700 0.052 0.000 2.466 44 S HA 0.294 4.725 4.470 -0.066 0.000 0.313 44 S C -0.841 173.682 174.600 -0.128 0.000 1.078 44 S CA -1.064 57.102 58.200 -0.057 0.000 1.115 44 S CB -0.150 63.008 63.200 -0.070 0.000 1.006 44 S HN -0.333 8.237 8.310 0.102 -0.199 0.487 45 A N 6.664 129.429 122.820 -0.091 0.000 1.935 45 A HA -0.168 4.230 4.320 -0.001 -0.079 0.211 45 A C -0.423 177.039 177.584 -0.203 0.000 1.388 45 A CA 1.998 53.991 52.037 -0.074 0.000 0.600 45 A CB 0.279 19.266 19.000 -0.020 0.000 1.011 45 A HN -0.210 7.904 8.150 -0.060 0.000 0.481 46 E N -1.125 118.980 120.200 -0.159 0.000 2.437 46 E HA -0.199 4.234 4.350 -0.133 -0.163 0.263 46 E C -0.574 175.832 176.600 -0.324 0.000 1.030 46 E CA 0.872 57.167 56.400 -0.174 0.000 0.934 46 E CB 0.031 29.669 29.700 -0.104 0.000 0.943 46 E HN -0.048 8.249 8.360 -0.105 0.000 0.444 47 V N 4.443 124.182 119.914 -0.293 0.000 2.462 47 V HA 0.097 3.935 4.120 -0.470 0.000 0.288 47 V C -1.639 174.409 176.094 -0.075 0.000 1.020 47 V CA -1.609 60.466 62.300 -0.375 0.000 0.857 47 V CB 1.795 33.230 31.823 -0.646 0.000 1.013 47 V HN 0.311 8.402 8.190 -0.165 0.000 0.431 48 D N 8.637 128.997 120.400 -0.067 0.000 2.453 48 D HA 0.091 4.756 4.640 0.042 0.000 0.223 48 D C -0.925 175.408 176.300 0.056 0.000 1.183 48 D CA 0.412 54.420 54.000 0.013 0.000 0.933 48 D CB -0.083 40.710 40.800 -0.012 0.000 1.038 48 D HN 0.241 8.539 8.370 -0.119 0.000 0.513 49 A N 3.157 126.073 122.820 0.161 0.000 2.269 49 A HA 0.605 4.977 4.320 0.087 0.000 0.327 49 A C -2.012 175.666 177.584 0.156 0.000 1.112 49 A CA -1.472 50.668 52.037 0.172 0.000 0.865 49 A CB 2.934 22.123 19.000 0.314 0.000 1.227 49 A HN 0.341 8.633 8.150 0.236 0.000 0.498 50 A N -1.248 121.647 122.820 0.126 0.000 2.295 50 A HA 0.379 4.750 4.320 0.086 0.000 0.318 50 A C 0.424 178.085 177.584 0.128 0.000 1.134 50 A CA -1.626 50.471 52.037 0.099 0.000 0.827 50 A CB 1.631 20.668 19.000 0.061 0.000 1.136 50 A HN 0.272 8.486 8.150 0.107 0.000 0.493 51 G N -0.126 108.734 108.800 0.100 0.000 2.564 51 G HA2 -0.291 3.820 3.960 0.076 0.000 0.309 51 G HA3 -0.291 3.720 3.960 0.085 0.000 0.309 51 G C -1.858 173.137 174.900 0.159 0.000 1.320 51 G CA 0.398 45.558 45.100 0.100 0.000 0.941 51 G HN -0.231 8.034 8.290 0.077 0.071 0.543 52 P HA 0.118 4.673 4.420 0.225 0.000 0.228 52 P C -2.434 175.106 177.300 0.400 0.000 1.764 52 P CA -0.383 62.861 63.100 0.241 0.000 0.929 52 P CB -0.985 30.822 31.700 0.179 0.000 1.675 53 A N -1.758 121.305 122.820 0.405 0.000 2.539 53 A HA 0.390 5.127 4.320 0.531 -0.098 0.296 53 A C -2.863 174.855 177.584 0.223 0.000 1.073 53 A CA -1.298 50.962 52.037 0.372 0.000 0.700 53 A CB 3.559 22.666 19.000 0.177 0.000 1.296 53 A HN -0.146 8.118 8.150 0.338 0.088 0.405 54 A N -1.532 121.217 122.820 -0.119 0.000 2.573 54 A HA 0.469 4.661 4.320 -0.214 0.000 0.310 54 A C -3.071 174.253 177.584 -0.433 0.000 1.142 54 A CA -0.175 51.582 52.037 -0.467 0.000 0.620 54 A CB 2.270 20.441 19.000 -1.382 0.000 1.382 54 A HN 0.529 8.537 8.150 -0.066 0.103 0.545 55 S N -3.312 112.110 115.700 -0.463 0.000 2.537 55 S HA 0.148 4.652 4.470 -0.147 -0.123 0.271 55 S C -1.907 172.205 174.600 -0.814 0.000 1.148 55 S CA -0.519 57.467 58.200 -0.357 0.000 0.868 55 S CB 2.932 66.018 63.200 -0.189 0.000 1.115 55 S HN 0.030 8.082 8.310 -0.429 0.000 0.461 56 H N 2.492 120.976 119.070 -0.976 0.000 2.467 56 H HA 0.267 3.213 4.556 -2.683 0.000 0.326 56 H C -0.729 173.990 175.328 -1.015 0.000 1.094 56 H CA 0.308 55.381 56.048 -1.625 0.000 1.253 56 H CB 2.199 30.957 29.762 -1.672 0.000 1.439 56 H HN 0.371 8.408 8.280 -0.215 0.114 0.479 57 R N 4.913 124.904 120.500 -0.848 0.000 2.471 57 R HA 0.336 4.618 4.340 -0.318 -0.133 0.292 57 R C -1.861 174.192 176.300 -0.412 0.000 1.192 57 R CA -1.478 54.369 56.100 -0.422 0.000 1.257 57 R CB -0.761 29.421 30.300 -0.198 0.000 1.130 57 R HN 0.007 7.671 8.270 -1.010 0.000 0.558 58 Y N 3.262 123.431 120.300 -0.219 0.000 2.304 58 Y HA 0.016 4.260 4.550 -0.510 0.000 0.328 58 Y C -1.255 174.585 175.900 -0.099 0.000 1.123 58 Y CA -0.472 57.438 58.100 -0.317 0.000 1.218 58 Y CB 1.170 39.419 38.460 -0.351 0.000 1.207 58 Y HN 0.239 8.339 8.280 -0.300 0.000 0.495 59 V N 2.851 122.869 119.914 0.174 0.000 3.485 59 V HA 0.207 4.497 4.120 0.116 -0.101 0.280 59 V C -1.658 174.551 176.094 0.191 0.000 1.495 59 V CA -0.943 61.446 62.300 0.148 0.000 1.018 59 V CB 1.967 33.852 31.823 0.104 0.000 0.818 59 V HN 0.459 8.771 8.190 0.203 0.000 0.436 60 L N 0.520 121.932 121.223 0.315 0.000 2.334 60 L HA 0.450 4.881 4.340 0.152 0.000 0.276 60 L C -2.531 174.463 176.870 0.206 0.000 1.014 60 L CA -3.241 51.742 54.840 0.238 0.000 0.815 60 L CB 3.139 45.338 42.059 0.233 0.000 1.268 60 L HN -0.416 8.097 8.230 0.472 0.000 0.428 61 P HA 0.022 4.478 4.420 0.060 0.000 0.281 61 P C -1.292 175.979 177.300 -0.048 0.000 1.286 61 P CA -0.607 62.514 63.100 0.035 0.000 0.772 61 P CB -0.058 31.655 31.700 0.021 0.000 0.862 62 G N 4.086 112.822 108.800 -0.106 0.000 2.513 62 G HA2 -0.065 3.813 3.960 -0.136 0.000 0.182 62 G HA3 -0.065 3.736 3.960 -0.265 0.000 0.182 62 G C -2.991 171.731 174.900 -0.296 0.000 1.190 62 G CA 0.383 45.359 45.100 -0.208 0.000 0.987 62 G HN 0.050 8.207 8.290 -0.055 0.100 0.479 63 R N -1.354 118.898 120.500 -0.413 0.000 2.832 63 R HA 0.463 4.754 4.340 -0.232 -0.090 0.271 63 R C -1.195 174.741 176.300 -0.607 0.000 0.996 63 R CA -1.045 54.849 56.100 -0.344 0.000 0.977 63 R CB 2.631 32.833 30.300 -0.163 0.000 1.168 63 R HN 0.041 8.064 8.270 -0.411 0.000 0.482 64 Y N -2.619 117.588 120.300 -0.156 0.000 2.615 64 Y HA 0.175 4.732 4.550 0.013 0.000 0.341 64 Y C -2.167 173.789 175.900 0.094 0.000 1.089 64 Y CA -0.510 57.541 58.100 -0.082 0.000 1.049 64 Y CB 4.484 42.678 38.460 -0.444 0.000 1.296 64 Y HN 0.580 8.711 8.280 -0.055 0.116 0.470 65 H N 0.574 119.829 119.070 0.309 0.000 2.572 65 H HA 0.352 5.022 4.556 0.190 0.000 0.359 65 H C -1.386 174.131 175.328 0.315 0.000 1.134 65 H CA -1.257 54.934 56.048 0.237 0.000 1.187 65 H CB 3.397 33.260 29.762 0.169 0.000 1.597 65 H HN 0.467 9.080 8.280 0.555 0.000 0.524 66 V N 6.667 126.449 119.914 -0.221 0.000 2.823 66 V HA 0.858 5.478 4.120 0.433 -0.240 0.312 66 V C -0.960 175.163 176.094 0.048 0.000 1.072 66 V CA -2.171 60.201 62.300 0.119 0.000 0.937 66 V CB 3.893 35.723 31.823 0.012 0.000 1.013 66 V HN 0.785 8.459 8.190 -0.707 0.092 0.430 67 T N 0.849 115.549 114.554 0.243 0.000 2.821 67 T HA 0.336 4.865 4.350 0.068 -0.138 0.306 67 T C -2.487 172.241 174.700 0.046 0.000 1.313 67 T CA -2.135 60.047 62.100 0.137 0.000 1.012 67 T CB 2.797 71.781 68.868 0.192 0.000 1.298 67 T HN -0.065 8.409 8.240 0.390 0.000 0.502 68 A N -0.377 122.359 122.820 -0.141 0.000 2.594 68 A HA 0.616 4.896 4.320 -0.303 -0.142 0.295 68 A C -2.465 174.956 177.584 -0.272 0.000 1.071 68 A CA -1.248 50.554 52.037 -0.391 0.000 0.685 68 A CB 3.539 21.916 19.000 -1.039 0.000 1.285 68 A HN 0.133 8.182 8.150 -0.104 0.038 0.405 69 V N 0.516 120.279 119.914 -0.250 0.000 2.483 69 V HA 0.811 5.067 4.120 -0.126 -0.212 0.297 69 V C -0.817 175.191 176.094 -0.142 0.000 1.027 69 V CA -2.776 59.437 62.300 -0.145 0.000 0.855 69 V CB 2.026 33.801 31.823 -0.080 0.000 0.995 69 V HN 0.306 8.262 8.190 -0.295 0.057 0.424 70 L N 6.724 127.878 121.223 -0.114 0.000 2.350 70 L HA 0.160 4.452 4.340 -0.079 0.000 0.275 70 L C -0.914 175.933 176.870 -0.037 0.000 1.099 70 L CA -0.803 53.992 54.840 -0.075 0.000 0.808 70 L CB 0.039 42.062 42.059 -0.060 0.000 1.149 70 L HN 0.345 8.469 8.230 -0.106 0.043 0.442 71 A N 2.781 125.591 122.820 -0.015 0.000 2.410 71 A HA 0.419 4.732 4.320 -0.011 0.000 0.289 71 A C -1.701 175.885 177.584 0.004 0.000 1.200 71 A CA -0.758 51.275 52.037 -0.006 0.000 0.751 71 A CB 2.133 21.132 19.000 -0.001 0.000 1.161 71 A HN 0.507 8.654 8.150 -0.006 0.000 0.459 72 L N 1.728 122.952 121.223 0.001 0.000 2.590 72 L HA 0.345 4.691 4.340 0.010 0.000 0.227 72 L C 1.285 178.158 176.870 0.004 0.000 1.099 72 L CA -0.737 54.106 54.840 0.005 0.000 0.872 72 L CB 0.876 42.937 42.059 0.004 0.000 1.088 72 L HN 0.441 8.669 8.230 -0.003 0.000 0.479 73 G N -1.735 107.066 108.800 0.002 0.000 2.493 73 G HA2 -0.304 3.657 3.960 0.001 0.000 0.206 73 G HA3 -0.304 3.658 3.960 0.003 0.000 0.206 73 G C -0.580 174.320 174.900 -0.000 0.000 1.109 73 G CA 0.379 45.480 45.100 0.002 0.000 0.689 73 G HN -0.479 7.765 8.290 0.000 0.046 0.516 74 A N 0.230 123.050 122.820 -0.000 0.000 2.419 74 A HA 0.217 4.536 4.320 -0.002 0.000 0.233 74 A C -1.014 176.568 177.584 -0.002 0.000 1.217 74 A CA -0.159 51.877 52.037 -0.001 0.000 0.944 74 A CB 0.665 19.665 19.000 -0.000 0.000 1.025 74 A HN 0.088 8.169 8.150 0.001 0.069 0.524 75 G N -1.502 107.296 108.800 -0.003 0.000 2.642 75 G HA2 0.311 4.268 3.960 -0.006 0.000 0.293 75 G HA3 0.311 4.269 3.960 -0.004 0.000 0.293 75 G C -2.301 172.593 174.900 -0.009 0.000 1.341 75 G CA -0.866 44.231 45.100 -0.005 0.000 0.916 75 G HN -0.594 7.695 8.290 -0.002 0.000 0.474 76 S N -2.466 113.226 115.700 -0.013 0.000 2.752 76 S HA 0.572 5.088 4.470 -0.023 -0.060 0.284 76 S C -1.987 172.595 174.600 -0.029 0.000 1.189 76 S CA -0.946 57.240 58.200 -0.022 0.000 0.835 76 S CB 3.361 66.546 63.200 -0.024 0.000 1.192 76 S HN 0.127 8.429 8.310 -0.012 0.000 0.506 77 A N -1.460 121.333 122.820 -0.045 0.000 2.594 77 A HA 0.255 4.552 4.320 -0.037 0.000 0.295 77 A C -2.451 175.090 177.584 -0.071 0.000 1.071 77 A CA -0.333 51.672 52.037 -0.052 0.000 0.685 77 A CB 2.679 21.645 19.000 -0.057 0.000 1.285 77 A HN 0.057 8.257 8.150 -0.054 -0.083 0.405 78 L N 1.168 122.354 121.223 -0.061 0.000 2.305 78 L HA 0.605 5.044 4.340 -0.074 -0.143 0.284 78 L C -1.435 175.390 176.870 -0.075 0.000 1.013 78 L CA -0.363 54.440 54.840 -0.061 0.000 0.819 78 L CB 2.471 44.513 42.059 -0.029 0.000 1.227 78 L HN 0.193 8.395 8.230 -0.047 0.000 0.417 79 L N 3.477 124.635 121.223 -0.109 0.000 2.322 79 L HA 0.438 4.727 4.340 -0.084 0.000 0.269 79 L C -0.929 175.918 176.870 -0.037 0.000 1.012 79 L CA -1.205 53.567 54.840 -0.114 0.000 0.815 79 L CB 3.664 45.560 42.059 -0.271 0.000 1.295 79 L HN 0.712 8.767 8.230 -0.124 0.100 0.438 80 G N 1.139 109.932 108.800 -0.010 0.000 2.460 80 G HA2 0.123 4.322 3.960 0.010 0.000 0.299 80 G HA3 0.123 4.121 3.960 0.063 0.000 0.299 80 G C -1.622 173.250 174.900 -0.046 0.000 1.592 80 G CA 0.596 45.700 45.100 0.007 0.000 1.008 80 G HN 0.048 8.328 8.290 -0.018 0.000 0.513 81 T N 0.868 115.380 114.554 -0.069 0.000 2.922 81 T HA 0.386 4.737 4.350 0.003 0.000 0.281 81 T C -1.968 172.654 174.700 -0.130 0.000 1.005 81 T CA -2.729 59.365 62.100 -0.011 0.000 0.982 81 T CB 2.378 71.359 68.868 0.188 0.000 1.158 81 T HN 0.100 8.199 8.240 -0.051 0.111 0.566 82 D N -1.132 119.265 120.400 -0.005 0.000 2.423 82 D HA 0.396 5.003 4.640 -0.055 0.000 0.235 82 D C -1.331 175.029 176.300 0.100 0.000 1.011 82 D CA -1.230 52.777 54.000 0.013 0.000 0.963 82 D CB 3.547 44.373 40.800 0.043 0.000 1.349 82 D HN -0.027 8.373 8.370 0.050 0.000 0.508 83 V N -0.881 119.093 119.914 0.100 0.000 2.971 83 V HA 0.249 4.458 4.120 0.148 0.000 0.309 83 V C -1.759 174.344 176.094 0.016 0.000 1.130 83 V CA -1.442 60.920 62.300 0.103 0.000 0.964 83 V CB 4.818 36.709 31.823 0.114 0.000 1.029 83 V HN 0.481 8.725 8.190 0.089 0.000 0.427 84 Q N 3.523 123.321 119.800 -0.003 0.000 2.533 84 Q HA 0.299 4.697 4.340 -0.066 -0.098 0.251 84 Q C -1.622 174.356 176.000 -0.036 0.000 0.966 84 Q CA -0.621 55.160 55.803 -0.037 0.000 0.714 84 Q CB 1.814 30.538 28.738 -0.024 0.000 1.284 84 Q HN 0.282 8.564 8.270 0.019 0.000 0.478 85 V N 5.369 125.267 119.914 -0.028 0.000 2.481 85 V HA 0.357 4.683 4.120 0.007 -0.202 0.286 85 V C -0.347 175.751 176.094 0.007 0.000 1.042 85 V CA -1.591 60.720 62.300 0.019 0.000 0.928 85 V CB 1.515 33.410 31.823 0.121 0.000 0.986 85 V HN 0.530 8.691 8.190 -0.049 0.000 0.462 86 E N 6.566 126.771 120.200 0.008 0.000 2.754 86 E HA 0.461 4.806 4.350 -0.008 0.000 0.224 86 E C -1.594 175.016 176.600 0.016 0.000 0.851 86 E CA -2.621 53.779 56.400 0.001 0.000 1.047 86 E CB 2.762 32.457 29.700 -0.008 0.000 1.584 86 E HN 0.270 8.636 8.360 0.009 0.000 0.429 87 A N 0.000 122.826 122.820 0.010 0.000 2.254 87 A HA 0.000 4.334 4.320 0.023 0.000 0.244 87 A CA 0.000 52.046 52.037 0.016 0.000 0.836 87 A CB 0.000 19.010 19.000 0.017 0.000 0.831 87 A HN 0.000 8.151 8.150 0.002 0.000 0.486