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 2j76_1_E DATA FIRST_RESID 1 DATA SEQUENCE YTAFLGNLPY DVTEESIKEF FRGLNISAVR LPREPSNPER LKGFGYAEFE DATA SEQUENCE DLDSLLSALS LNEESLGNRR IRVDVADQAQ D 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 Y HA 0.000 4.667 4.550 0.195 0.000 0.201 1 Y C 0.000 176.277 175.900 0.628 0.000 1.272 1 Y CA 0.000 58.242 58.100 0.236 0.000 1.940 1 Y CB 0.000 38.378 38.460 -0.137 0.000 1.050 2 T N 2.923 118.024 114.554 0.912 0.000 2.847 2 T HA 0.726 5.521 4.350 0.412 -0.198 0.291 2 T C -1.399 173.400 174.700 0.165 0.000 0.998 2 T CA -1.487 60.914 62.100 0.501 0.000 0.967 2 T CB 0.894 69.974 68.868 0.355 0.000 0.954 2 T HN 0.101 8.968 8.240 0.940 -0.063 0.441 3 A N 7.438 129.892 122.820 -0.610 0.000 2.258 3 A HA 1.111 5.525 4.320 -0.500 -0.394 0.316 3 A C -1.740 175.624 177.584 -0.366 0.000 1.279 3 A CA -2.660 48.872 52.037 -0.840 0.000 0.876 3 A CB 2.313 20.330 19.000 -1.638 0.000 1.170 3 A HN 1.250 8.970 8.150 -0.514 0.122 0.520 4 F N 3.437 123.223 119.950 -0.275 0.000 2.508 4 F HA 0.962 5.342 4.527 -0.411 -0.099 0.325 4 F C -2.201 173.411 175.800 -0.313 0.000 1.090 4 F CA -2.721 55.075 58.000 -0.340 0.000 0.945 4 F CB 3.140 41.939 39.000 -0.335 0.000 1.156 4 F HN -0.337 7.821 8.300 -0.238 0.000 0.463 5 L N -0.468 120.584 121.223 -0.285 0.000 2.319 5 L HA 0.929 5.402 4.340 -0.507 -0.438 0.267 5 L C 1.355 178.102 176.870 -0.206 0.000 1.011 5 L CA -2.672 51.969 54.840 -0.331 0.000 0.818 5 L CB 2.418 44.312 42.059 -0.276 0.000 1.316 5 L HN 0.330 8.388 8.230 -0.213 0.044 0.432 6 G N 0.760 109.392 108.800 -0.281 0.000 2.808 6 G HA2 -0.291 3.494 3.960 -0.292 0.000 0.211 6 G HA3 -0.291 3.411 3.960 -0.431 0.000 0.211 6 G C -1.054 173.539 174.900 -0.512 0.000 1.364 6 G CA 1.275 46.149 45.100 -0.377 0.000 0.824 6 G HN 0.032 8.241 8.290 -0.289 -0.093 0.630 7 N N -0.085 118.426 118.700 -0.315 0.000 2.295 7 N HA 0.112 4.633 4.740 -0.264 0.060 0.293 7 N C -1.591 173.841 175.510 -0.129 0.000 1.040 7 N CA -0.808 52.099 53.050 -0.238 0.000 0.840 7 N CB 2.984 41.345 38.487 -0.209 0.000 1.468 7 N HN 0.139 8.255 8.380 -0.241 0.120 0.478 8 L N -0.663 120.512 121.223 -0.081 0.000 2.265 8 L HA 0.388 4.704 4.340 -0.040 0.000 0.288 8 L C -0.776 176.091 176.870 -0.005 0.000 1.058 8 L CA -3.767 51.053 54.840 -0.034 0.000 0.809 8 L CB -1.586 40.466 42.059 -0.012 0.000 1.179 8 L HN 0.172 8.334 8.230 -0.075 0.023 0.429 9 P HA -0.095 4.311 4.420 -0.023 0.000 0.225 9 P C -0.844 176.505 177.300 0.082 0.000 1.156 9 P CA 1.414 64.520 63.100 0.010 0.000 0.787 9 P CB 0.801 32.505 31.700 0.007 0.000 0.802 10 Y N -5.148 115.113 120.300 -0.065 0.000 2.782 10 Y HA -0.158 4.360 4.550 -0.053 0.000 0.333 10 Y C -2.188 173.658 175.900 -0.090 0.000 0.882 10 Y CA 0.068 58.127 58.100 -0.069 0.000 0.873 10 Y CB 0.459 38.877 38.460 -0.070 0.000 1.386 10 Y HN -0.305 7.993 8.280 0.106 0.045 0.541 11 D N 0.670 121.063 120.400 -0.012 0.000 2.441 11 D HA -0.007 4.518 4.640 -0.192 0.000 0.221 11 D C -1.622 174.645 176.300 -0.055 0.000 1.156 11 D CA -0.025 53.890 54.000 -0.141 0.000 0.896 11 D CB -0.417 40.194 40.800 -0.315 0.000 1.028 11 D HN -0.492 7.888 8.370 0.018 0.000 0.509 12 V N 2.810 122.701 119.914 -0.039 0.000 3.613 12 V HA 0.070 4.178 4.120 -0.020 0.000 0.181 12 V C -1.944 174.131 176.094 -0.030 0.000 1.225 12 V CA -0.782 61.508 62.300 -0.017 0.000 1.450 12 V CB 1.417 33.251 31.823 0.017 0.000 1.447 12 V HN -0.405 7.750 8.190 -0.059 0.000 0.460 13 T N -5.213 109.332 114.554 -0.015 0.000 2.731 13 T HA 0.068 4.407 4.350 -0.018 0.000 0.300 13 T C -2.006 172.699 174.700 0.009 0.000 1.283 13 T CA -1.707 60.385 62.100 -0.014 0.000 1.005 13 T CB 2.422 71.272 68.868 -0.030 0.000 1.420 13 T HN -0.559 7.680 8.240 -0.002 0.000 0.503 14 E N -1.157 119.056 120.200 0.022 0.000 6.253 14 E HA -0.291 4.083 4.350 0.040 0.000 0.182 14 E C -0.589 176.027 176.600 0.027 0.000 1.242 14 E CA 1.450 57.869 56.400 0.030 0.000 1.417 14 E CB -0.419 29.297 29.700 0.027 0.000 0.969 14 E HN 0.296 8.669 8.360 0.022 0.000 0.317 15 E N -0.362 119.863 120.200 0.043 0.000 4.934 15 E HA -0.453 3.928 4.350 0.053 0.000 0.166 15 E C 0.679 177.311 176.600 0.053 0.000 1.091 15 E CA 2.510 58.936 56.400 0.043 0.000 2.341 15 E CB -1.662 28.050 29.700 0.020 0.000 1.744 15 E HN 0.608 9.001 8.360 0.055 0.000 0.492 16 S N -0.074 115.647 115.700 0.034 0.000 2.355 16 S HA -0.202 4.484 4.470 0.020 -0.204 0.222 16 S C 1.643 176.327 174.600 0.141 0.000 1.031 16 S CA 3.860 62.082 58.200 0.036 0.000 0.993 16 S CB 0.236 63.418 63.200 -0.030 0.000 0.859 16 S HN -0.219 7.964 8.310 0.018 0.137 0.453 17 I N -0.149 120.494 120.570 0.121 0.000 2.333 17 I HA -0.265 4.123 4.170 0.264 -0.060 0.246 17 I C 1.538 177.809 176.117 0.256 0.000 1.106 17 I CA 1.782 63.184 61.300 0.170 0.000 1.411 17 I CB -1.212 36.769 38.000 -0.033 0.000 1.082 17 I HN 0.007 8.257 8.210 0.066 0.000 0.420 18 K N -1.503 119.006 120.400 0.181 0.000 2.173 18 K HA -0.401 4.047 4.320 0.214 0.000 0.207 18 K C 1.381 178.084 176.600 0.173 0.000 1.046 18 K CA 3.643 60.037 56.287 0.179 0.000 0.929 18 K CB -0.609 31.963 32.500 0.119 0.000 0.720 18 K HN 0.331 8.657 8.250 0.127 0.000 0.453 19 E N -3.724 116.581 120.200 0.174 0.000 2.228 19 E HA -0.054 4.370 4.350 0.123 0.000 0.197 19 E C 1.917 178.644 176.600 0.212 0.000 0.909 19 E CA 1.262 57.758 56.400 0.160 0.000 0.911 19 E CB 0.115 29.895 29.700 0.134 0.000 0.887 19 E HN -0.814 7.520 8.360 0.175 0.131 0.481 20 F N 0.766 120.771 119.950 0.093 0.000 2.293 20 F HA -0.281 4.287 4.527 0.069 0.000 0.297 20 F C 0.782 176.687 175.800 0.175 0.000 1.089 20 F CA 1.221 59.277 58.000 0.094 0.000 1.377 20 F CB 0.793 39.827 39.000 0.056 0.000 1.051 20 F HN 0.358 8.740 8.300 0.352 0.129 0.511 21 F N -1.833 118.149 119.950 0.053 0.000 2.147 21 F HA -0.371 4.140 4.527 -0.028 0.000 0.301 21 F C -0.527 175.222 175.800 -0.086 0.000 1.084 21 F CA 2.484 60.474 58.000 -0.018 0.000 1.268 21 F CB 0.248 39.277 39.000 0.048 0.000 1.009 21 F HN 0.236 8.632 8.300 0.412 0.152 0.486 22 R N -7.256 113.224 120.500 -0.034 0.000 4.258 22 R HA 0.043 4.270 4.340 -0.189 0.000 0.254 22 R C -1.362 174.867 176.300 -0.118 0.000 0.897 22 R CA -0.591 55.399 56.100 -0.183 0.000 0.690 22 R CB 0.154 30.213 30.300 -0.401 0.000 1.937 22 R HN -1.056 7.237 8.270 0.064 0.015 0.396 23 G N -1.065 107.653 108.800 -0.136 0.000 2.510 23 G HA2 -0.034 4.019 3.960 -0.092 0.000 0.212 23 G HA3 -0.034 3.888 3.960 -0.064 0.000 0.212 23 G C -0.223 174.639 174.900 -0.063 0.000 1.151 23 G CA 0.099 45.147 45.100 -0.087 0.000 0.817 23 G HN 0.238 8.417 8.290 -0.186 0.000 0.534 24 L N -0.407 120.766 121.223 -0.084 0.000 2.400 24 L HA 0.117 4.441 4.340 -0.026 0.000 0.264 24 L C -0.916 175.958 176.870 0.008 0.000 1.061 24 L CA -1.616 53.199 54.840 -0.042 0.000 0.799 24 L CB 2.519 44.542 42.059 -0.060 0.000 1.240 24 L HN -0.544 7.604 8.230 -0.138 0.000 0.461 25 N N 0.224 118.947 118.700 0.038 0.000 2.514 25 N HA 0.037 4.833 4.740 0.092 0.000 0.277 25 N C -0.172 175.419 175.510 0.135 0.000 1.126 25 N CA -0.413 52.686 53.050 0.081 0.000 0.978 25 N CB 0.279 38.804 38.487 0.064 0.000 1.106 25 N HN 0.017 8.411 8.380 0.023 0.000 0.461 26 I N -3.217 117.468 120.570 0.192 0.000 2.353 26 I HA 0.274 4.653 4.170 0.292 -0.034 0.293 26 I C -0.291 175.935 176.117 0.181 0.000 0.992 26 I CA -1.420 60.036 61.300 0.260 0.000 1.268 26 I CB 1.528 39.749 38.000 0.368 0.000 1.387 26 I HN 0.005 8.322 8.210 0.178 0.000 0.478 27 S N 5.914 121.718 115.700 0.174 0.000 2.382 27 S HA -0.242 4.287 4.470 0.099 0.000 0.228 27 S C -0.590 174.075 174.600 0.108 0.000 1.027 27 S CA 2.309 60.582 58.200 0.122 0.000 0.991 27 S CB 0.597 63.865 63.200 0.112 0.000 0.823 27 S HN 0.530 8.880 8.310 0.214 0.088 0.469 28 A N -3.354 119.541 122.820 0.126 0.000 2.608 28 A HA 0.246 4.617 4.320 0.085 0.000 0.292 28 A C -2.862 174.782 177.584 0.100 0.000 1.066 28 A CA -0.049 52.046 52.037 0.097 0.000 0.676 28 A CB 2.149 21.195 19.000 0.077 0.000 1.277 28 A HN -0.837 7.461 8.150 0.161 -0.052 0.413 29 V N -0.423 119.538 119.914 0.078 0.000 2.569 29 V HA 0.730 5.090 4.120 0.073 -0.196 0.301 29 V C -1.099 175.040 176.094 0.075 0.000 1.044 29 V CA -1.887 60.455 62.300 0.069 0.000 0.874 29 V CB 2.895 34.747 31.823 0.048 0.000 1.002 29 V HN 0.004 8.235 8.190 0.069 0.000 0.424 30 R N 7.093 127.663 120.500 0.116 0.000 2.320 30 R HA 0.306 4.697 4.340 0.085 0.000 0.319 30 R C -2.187 174.239 176.300 0.210 0.000 0.969 30 R CA -1.432 54.746 56.100 0.131 0.000 0.857 30 R CB 1.186 31.538 30.300 0.085 0.000 1.160 30 R HN 1.297 9.526 8.270 0.148 0.129 0.491 31 L N 2.558 123.862 121.223 0.135 0.000 2.356 31 L HA 0.697 5.148 4.340 0.185 0.000 0.277 31 L C -1.912 175.026 176.870 0.113 0.000 0.996 31 L CA -4.605 50.314 54.840 0.131 0.000 0.822 31 L CB -0.713 41.390 42.059 0.073 0.000 1.256 31 L HN 0.141 8.428 8.230 0.095 0.000 0.413 32 P HA -0.149 4.319 4.420 0.080 0.000 0.231 32 P C -0.487 176.856 177.300 0.071 0.000 1.154 32 P CA 0.946 64.105 63.100 0.097 0.000 0.762 32 P CB 0.045 31.814 31.700 0.115 0.000 0.790 33 R N -0.020 120.522 120.500 0.070 0.000 2.459 33 R HA 0.012 4.385 4.340 0.056 0.000 0.281 33 R C -1.986 174.340 176.300 0.045 0.000 1.050 33 R CA -0.284 55.851 56.100 0.057 0.000 1.055 33 R CB 1.255 31.591 30.300 0.060 0.000 1.045 33 R HN -0.326 7.859 8.270 0.078 0.131 0.495 34 E N 2.970 123.193 120.200 0.038 0.000 2.121 34 E HA 0.365 4.732 4.350 0.027 0.000 0.255 34 E C -1.214 175.401 176.600 0.025 0.000 0.906 34 E CA -2.784 53.633 56.400 0.029 0.000 0.745 34 E CB 1.080 30.795 29.700 0.025 0.000 1.155 34 E HN 0.252 8.637 8.360 0.042 0.000 0.424 35 P HA 0.239 4.665 4.420 0.011 0.000 0.249 35 P C 0.142 177.446 177.300 0.008 0.000 1.229 35 P CA 0.606 63.712 63.100 0.010 0.000 0.788 35 P CB 0.082 31.782 31.700 0.001 0.000 1.072 36 S N -1.846 113.861 115.700 0.011 0.000 2.493 36 S HA -0.255 4.220 4.470 0.008 0.000 0.243 36 S C 0.126 174.731 174.600 0.009 0.000 0.991 36 S CA 2.175 60.381 58.200 0.009 0.000 0.957 36 S CB 0.158 63.364 63.200 0.011 0.000 0.756 36 S HN 0.095 8.341 8.310 0.014 0.073 0.521 37 N N -2.494 116.212 118.700 0.011 0.000 2.476 37 N HA 0.053 4.798 4.740 0.009 0.000 0.316 37 N C -1.895 173.626 175.510 0.018 0.000 0.663 37 N CA 1.003 54.061 53.050 0.012 0.000 0.597 37 N CB -0.854 37.640 38.487 0.011 0.000 2.414 37 N HN -0.639 7.678 8.380 0.014 0.070 1.255 38 P HA -0.174 4.263 4.420 0.029 0.000 0.210 38 P C -1.097 176.231 177.300 0.047 0.000 1.185 38 P CA 0.886 64.005 63.100 0.032 0.000 0.924 38 P CB 0.420 32.140 31.700 0.032 0.000 0.786 39 E N -3.546 116.684 120.200 0.049 0.000 2.807 39 E HA -0.361 4.017 4.350 0.047 0.000 0.169 39 E C -1.911 174.775 176.600 0.143 0.000 1.548 39 E CA 0.224 56.666 56.400 0.071 0.000 0.697 39 E CB -0.120 29.614 29.700 0.056 0.000 1.106 39 E HN -0.005 8.378 8.360 0.039 0.000 0.382 40 R N 2.078 122.652 120.500 0.124 0.000 2.643 40 R HA 0.120 4.530 4.340 0.116 0.000 0.272 40 R C -1.783 174.621 176.300 0.173 0.000 0.995 40 R CA -1.253 54.922 56.100 0.125 0.000 1.032 40 R CB 1.482 31.825 30.300 0.071 0.000 1.126 40 R HN -0.127 8.195 8.270 0.088 0.000 0.505 41 L N -0.723 120.565 121.223 0.109 0.000 2.342 41 L HA 0.386 4.830 4.340 0.174 0.000 0.276 41 L C -1.355 175.534 176.870 0.031 0.000 0.997 41 L CA -1.856 53.042 54.840 0.096 0.000 0.838 41 L CB -0.654 41.375 42.059 -0.049 0.000 1.224 41 L HN 0.020 8.277 8.230 0.045 0.000 0.416 42 K N 0.817 121.244 120.400 0.045 0.000 1.754 42 K HA 0.265 4.597 4.320 0.020 0.000 0.264 42 K C -1.497 175.108 176.600 0.010 0.000 0.932 42 K CA -0.966 55.343 56.287 0.036 0.000 0.833 42 K CB 2.159 34.702 32.500 0.072 0.000 2.355 42 K HN 0.057 8.344 8.250 0.062 0.000 0.873 43 G N -1.902 106.910 108.800 0.020 0.000 2.618 43 G HA2 0.222 4.075 3.960 -0.178 0.000 0.289 43 G HA3 0.222 4.146 3.960 -0.112 -0.031 0.289 43 G C -2.140 172.686 174.900 -0.123 0.000 1.493 43 G CA -0.037 45.001 45.100 -0.104 0.000 1.133 43 G HN 0.045 8.388 8.290 0.089 0.000 0.578 44 F N -0.299 119.625 119.950 -0.043 0.000 2.863 44 F HA -0.046 4.760 4.527 -0.113 -0.346 0.251 44 F C -1.408 174.294 175.800 -0.164 0.000 0.810 44 F CA -0.389 57.552 58.000 -0.098 0.000 1.266 44 F CB 1.721 40.702 39.000 -0.032 0.000 1.417 44 F HN -0.410 7.872 8.300 -0.031 0.000 0.835 45 G N 0.406 109.116 108.800 -0.151 0.000 2.672 45 G HA2 0.777 4.691 3.960 -0.076 0.000 0.292 45 G HA3 0.777 4.915 3.960 0.078 -0.131 0.292 45 G C -2.751 171.897 174.900 -0.419 0.000 1.375 45 G CA -0.854 44.152 45.100 -0.157 0.000 0.890 45 G HN -0.228 8.035 8.290 -0.161 -0.070 0.476 46 Y N -3.549 116.777 120.300 0.043 0.000 2.513 46 Y HA 0.547 5.233 4.550 0.035 -0.115 0.340 46 Y C -2.146 173.728 175.900 -0.044 0.000 1.055 46 Y CA -1.877 56.240 58.100 0.028 0.000 1.020 46 Y CB 4.347 42.848 38.460 0.068 0.000 1.301 46 Y HN 0.622 8.986 8.280 0.326 0.112 0.453 47 A N 0.273 123.117 122.820 0.040 0.000 2.539 47 A HA 0.901 5.372 4.320 0.085 -0.100 0.296 47 A C -2.218 175.438 177.584 0.121 0.000 1.073 47 A CA -1.869 50.185 52.037 0.027 0.000 0.700 47 A CB 3.806 22.747 19.000 -0.099 0.000 1.296 47 A HN 0.961 9.051 8.150 -0.024 0.046 0.405 48 E N 2.374 122.703 120.200 0.214 0.000 2.146 48 E HA 0.962 5.776 4.350 0.406 -0.221 0.282 48 E C -1.300 175.582 176.600 0.470 0.000 0.989 48 E CA -1.373 55.225 56.400 0.329 0.000 0.799 48 E CB 1.800 31.631 29.700 0.218 0.000 1.088 48 E HN 0.717 9.123 8.360 0.179 0.061 0.397 49 F N 2.489 122.599 119.950 0.265 0.000 2.576 49 F HA 0.514 5.165 4.527 0.207 0.000 0.313 49 F C -0.898 175.021 175.800 0.198 0.000 1.078 49 F CA -4.079 54.072 58.000 0.253 0.000 0.921 49 F CB 1.761 41.002 39.000 0.403 0.000 1.232 49 F HN 0.607 9.474 8.300 1.189 0.147 0.459 50 E N 0.531 120.777 120.200 0.077 0.000 2.209 50 E HA -0.225 4.117 4.350 -0.014 0.000 0.196 50 E C 1.103 177.518 176.600 -0.308 0.000 0.993 50 E CA 2.578 58.938 56.400 -0.066 0.000 0.819 50 E CB 0.542 30.213 29.700 -0.048 0.000 0.745 50 E HN 0.567 9.012 8.360 0.143 0.000 0.477 51 D N -1.798 118.167 120.400 -0.726 0.000 3.821 51 D HA -0.428 3.340 4.640 -1.454 0.000 0.204 51 D C 1.314 177.326 176.300 -0.481 0.000 1.303 51 D CA 2.859 56.156 54.000 -1.172 0.000 2.340 51 D CB -1.468 38.474 40.800 -1.430 0.000 1.233 51 D HN -0.370 7.727 8.370 -0.416 0.023 0.420 52 L N -1.232 119.806 121.223 -0.308 0.000 2.114 52 L HA -0.557 3.683 4.340 -0.166 0.000 0.245 52 L C 1.241 178.004 176.870 -0.178 0.000 1.114 52 L CA 3.536 58.266 54.840 -0.183 0.000 0.843 52 L CB -1.520 40.471 42.059 -0.113 0.000 0.945 52 L HN 0.245 8.205 8.230 -0.273 0.105 0.446 53 D N -2.991 117.307 120.400 -0.169 0.000 2.117 53 D HA -0.121 4.439 4.640 -0.133 0.000 0.198 53 D C 2.319 178.480 176.300 -0.231 0.000 0.982 53 D CA 3.338 57.239 54.000 -0.164 0.000 0.828 53 D CB -0.929 39.789 40.800 -0.137 0.000 0.967 53 D HN 0.249 8.524 8.370 -0.158 0.000 0.464 54 S N 0.934 116.434 115.700 -0.334 0.000 2.368 54 S HA -0.297 3.761 4.470 -0.687 0.000 0.225 54 S C 2.119 176.561 174.600 -0.262 0.000 1.030 54 S CA 2.935 60.804 58.200 -0.551 0.000 0.999 54 S CB -0.085 62.687 63.200 -0.712 0.000 0.844 54 S HN -0.126 7.966 8.310 -0.306 0.034 0.459 55 L N 3.126 124.230 121.223 -0.198 0.000 2.043 55 L HA -0.233 4.202 4.340 0.039 -0.071 0.212 55 L C 1.952 178.781 176.870 -0.068 0.000 1.075 55 L CA 3.074 57.855 54.840 -0.098 0.000 0.752 55 L CB -0.698 41.244 42.059 -0.195 0.000 0.891 55 L HN 1.144 8.938 8.230 -0.297 0.258 0.432 56 L N -3.332 117.831 121.223 -0.101 0.000 2.017 56 L HA -0.365 3.938 4.340 -0.062 0.000 0.208 56 L C 1.944 178.776 176.870 -0.064 0.000 1.073 56 L CA 3.644 58.438 54.840 -0.077 0.000 0.745 56 L CB -0.955 41.054 42.059 -0.084 0.000 0.894 56 L HN -0.696 7.452 8.230 -0.133 0.002 0.432 57 S N 0.147 115.795 115.700 -0.088 0.000 2.371 57 S HA -0.335 4.096 4.470 -0.065 0.000 0.224 57 S C 2.266 176.875 174.600 0.014 0.000 1.029 57 S CA 3.415 61.575 58.200 -0.067 0.000 0.978 57 S CB 0.037 63.164 63.200 -0.122 0.000 0.833 57 S HN -0.667 7.565 8.310 -0.130 0.000 0.466 58 A N 1.847 124.714 122.820 0.077 0.000 1.986 58 A HA -0.372 4.152 4.320 0.339 0.000 0.220 58 A C 1.301 178.937 177.584 0.087 0.000 1.171 58 A CA 3.139 55.315 52.037 0.230 0.000 0.640 58 A CB -0.522 18.723 19.000 0.409 0.000 0.811 58 A HN 0.901 8.913 8.150 -0.010 0.132 0.451 59 L N -5.151 116.093 121.223 0.035 0.000 2.109 59 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 59 L C 1.943 178.808 176.870 -0.009 0.000 1.086 59 L CA 1.709 56.550 54.840 0.002 0.000 0.760 59 L CB -0.842 41.209 42.059 -0.013 0.000 0.910 59 L HN -0.202 8.014 8.230 0.023 0.027 0.437 60 S N -2.817 112.878 115.700 -0.009 0.000 2.655 60 S HA -0.048 4.413 4.470 -0.015 0.000 0.231 60 S C 1.356 175.951 174.600 -0.008 0.000 1.044 60 S CA 1.101 59.292 58.200 -0.014 0.000 0.910 60 S CB 0.514 63.702 63.200 -0.021 0.000 0.833 60 S HN -0.847 7.360 8.310 -0.009 0.097 0.581 61 L N 1.632 122.848 121.223 -0.011 0.000 2.030 61 L HA -0.397 3.931 4.340 -0.020 0.000 0.222 61 L C -0.441 176.442 176.870 0.021 0.000 1.082 61 L CA 3.144 57.979 54.840 -0.008 0.000 0.785 61 L CB 0.171 42.214 42.059 -0.026 0.000 0.895 61 L HN 0.167 8.298 8.230 -0.019 0.089 0.439 62 N N -4.146 114.565 118.700 0.018 0.000 2.204 62 N HA -0.321 4.494 4.740 -0.010 -0.081 0.232 62 N C -0.374 175.121 175.510 -0.025 0.000 1.340 62 N CA 0.650 53.691 53.050 -0.015 0.000 0.883 62 N CB 0.720 39.175 38.487 -0.053 0.000 1.109 62 N HN -0.821 7.581 8.380 0.031 -0.004 0.470 63 E N -7.562 112.606 120.200 -0.053 0.000 2.885 63 E HA -0.530 3.780 4.350 -0.066 0.000 0.267 63 E C -0.639 175.945 176.600 -0.026 0.000 1.100 63 E CA 1.340 57.711 56.400 -0.050 0.000 0.779 63 E CB -2.144 27.527 29.700 -0.048 0.000 1.383 63 E HN 0.481 8.725 8.360 -0.081 0.067 0.443 64 E N -2.318 117.878 120.200 -0.008 0.000 2.398 64 E HA -0.089 4.264 4.350 0.005 0.000 0.263 64 E C -0.513 176.086 176.600 -0.002 0.000 1.046 64 E CA -0.483 55.921 56.400 0.008 0.000 0.908 64 E CB 1.008 30.732 29.700 0.039 0.000 0.963 64 E HN -0.695 7.589 8.360 -0.003 0.074 0.431 65 S N 2.595 118.294 115.700 -0.001 0.000 2.399 65 S HA 0.027 4.487 4.470 -0.016 0.000 0.301 65 S C -1.046 173.553 174.600 -0.002 0.000 1.093 65 S CA 0.021 58.217 58.200 -0.007 0.000 1.077 65 S CB 0.227 63.422 63.200 -0.009 0.000 0.980 65 S HN 0.170 8.482 8.310 0.003 0.000 0.494 66 L N 6.816 128.035 121.223 -0.006 0.000 2.294 66 L HA 0.220 4.563 4.340 0.004 0.000 0.283 66 L C 0.863 177.725 176.870 -0.013 0.000 1.015 66 L CA -2.091 52.747 54.840 -0.002 0.000 0.831 66 L CB -1.362 40.700 42.059 0.005 0.000 1.217 66 L HN -0.342 7.880 8.230 -0.014 0.000 0.420 67 G N 8.262 117.055 108.800 -0.012 0.000 5.001 67 G HA2 -0.539 3.405 3.960 -0.028 0.000 0.306 67 G HA3 -0.539 3.411 3.960 -0.017 0.000 0.306 67 G C 0.002 174.888 174.900 -0.024 0.000 1.491 67 G CA 2.244 47.331 45.100 -0.021 0.000 1.324 67 G HN 0.623 8.909 8.290 -0.006 0.000 0.829 68 N N 0.731 119.413 118.700 -0.029 0.000 2.228 68 N HA 0.096 4.820 4.740 -0.026 0.000 0.237 68 N C -1.894 173.594 175.510 -0.038 0.000 1.382 68 N CA -0.139 52.893 53.050 -0.031 0.000 0.787 68 N CB 1.353 39.822 38.487 -0.031 0.000 1.320 68 N HN 0.370 8.697 8.380 -0.032 0.034 0.507 69 R N -2.088 118.388 120.500 -0.039 0.000 2.535 69 R HA 0.403 4.707 4.340 -0.060 0.000 0.274 69 R C -1.976 174.294 176.300 -0.050 0.000 1.090 69 R CA -1.069 54.999 56.100 -0.052 0.000 0.930 69 R CB 1.948 32.214 30.300 -0.057 0.000 1.223 69 R HN 0.326 8.447 8.270 -0.033 0.130 0.441 70 R N 1.676 122.135 120.500 -0.067 0.000 2.562 70 R HA 0.733 5.178 4.340 -0.044 -0.132 0.298 70 R C -1.653 174.586 176.300 -0.102 0.000 0.961 70 R CA -2.926 53.135 56.100 -0.065 0.000 0.881 70 R CB 2.395 32.661 30.300 -0.056 0.000 1.159 70 R HN -0.222 8.136 8.270 -0.080 -0.136 0.450 71 I N 1.202 121.717 120.570 -0.090 0.000 2.330 71 I HA 0.248 4.482 4.170 -0.176 -0.169 0.289 71 I C -0.683 175.346 176.117 -0.147 0.000 1.001 71 I CA -2.102 59.119 61.300 -0.132 0.000 1.193 71 I CB 0.327 38.264 38.000 -0.104 0.000 1.345 71 I HN 0.285 8.461 8.210 -0.056 0.000 0.461 72 R N 7.232 127.606 120.500 -0.210 0.000 2.410 72 R HA 0.101 4.591 4.340 -0.168 -0.252 0.288 72 R C -1.468 174.621 176.300 -0.351 0.000 1.051 72 R CA -0.404 55.551 56.100 -0.242 0.000 1.021 72 R CB 1.519 31.665 30.300 -0.257 0.000 1.032 72 R HN 0.511 8.784 8.270 -0.233 -0.142 0.481 73 V N 3.487 123.236 119.914 -0.276 0.000 2.483 73 V HA 0.552 4.601 4.120 -0.464 -0.208 0.297 73 V C -1.623 174.348 176.094 -0.206 0.000 1.027 73 V CA -2.055 60.076 62.300 -0.281 0.000 0.855 73 V CB 1.861 33.643 31.823 -0.067 0.000 0.995 73 V HN 0.341 8.786 8.190 -0.187 -0.367 0.424 74 D N 4.949 125.166 120.400 -0.305 0.000 2.645 74 D HA 0.259 4.898 4.640 -0.001 0.000 0.228 74 D C -1.847 174.524 176.300 0.118 0.000 1.148 74 D CA -2.207 51.732 54.000 -0.101 0.000 0.860 74 D CB 4.509 45.199 40.800 -0.184 0.000 1.548 74 D HN -0.417 7.647 8.370 -0.509 0.000 0.460 75 V N 3.823 123.903 119.914 0.276 0.000 2.432 75 V HA 0.080 4.909 4.120 0.991 -0.114 0.271 75 V C -1.480 174.796 176.094 0.304 0.000 1.046 75 V CA -0.981 61.583 62.300 0.441 0.000 0.945 75 V CB 0.823 32.596 31.823 -0.082 0.000 0.992 75 V HN 0.344 8.625 8.190 0.152 0.000 0.471 76 A N 9.760 132.857 122.820 0.461 0.000 2.323 76 A HA 0.271 4.780 4.320 0.314 0.000 0.305 76 A C -1.345 176.498 177.584 0.432 0.000 1.275 76 A CA -1.421 50.850 52.037 0.390 0.000 0.804 76 A CB 1.500 20.728 19.000 0.380 0.000 1.152 76 A HN 0.886 9.352 8.150 0.635 0.065 0.487 77 D N 0.711 121.350 120.400 0.399 0.000 4.376 77 D HA -0.440 4.396 4.640 0.328 0.000 0.298 77 D C -1.479 174.981 176.300 0.267 0.000 2.392 77 D CA 2.054 56.245 54.000 0.319 0.000 1.034 77 D CB 0.215 41.124 40.800 0.180 0.000 1.103 77 D HN 0.163 8.739 8.370 0.344 0.000 1.270 78 Q N -4.297 115.524 119.800 0.035 0.000 2.536 78 Q HA 0.253 4.600 4.340 0.011 0.000 0.231 78 Q C -0.477 175.483 176.000 -0.067 0.000 0.811 78 Q CA -0.173 55.572 55.803 -0.097 0.000 0.966 78 Q CB 1.987 30.429 28.738 -0.493 0.000 1.512 78 Q HN 0.263 8.557 8.270 0.039 0.000 0.456 79 A N 6.894 129.707 122.820 -0.013 0.000 1.346 79 A HA -0.462 3.860 4.320 0.003 0.000 0.342 79 A C -0.637 176.944 177.584 -0.004 0.000 1.689 79 A CA 2.145 54.176 52.037 -0.011 0.000 1.090 79 A CB -1.429 17.553 19.000 -0.031 0.000 1.472 79 A HN 0.752 8.914 8.150 0.020 0.000 0.721 80 Q N 1.118 120.909 119.800 -0.015 0.000 2.414 80 Q HA 0.210 4.555 4.340 0.009 0.000 0.256 80 Q C -1.857 174.143 176.000 -0.001 0.000 0.974 80 Q CA -0.304 55.498 55.803 -0.002 0.000 0.723 80 Q CB 1.921 30.656 28.738 -0.005 0.000 1.281 80 Q HN 0.085 8.309 8.270 -0.035 0.024 0.470 81 D N 0.000 120.413 120.400 0.022 0.000 0.000 81 D HA 0.000 4.655 4.640 0.026 0.000 0.000 81 D CA 0.000 54.023 54.000 0.039 0.000 0.000 81 D CB 0.000 40.840 40.800 0.067 0.000 0.000 81 D HN 0.000 8.389 8.370 0.031 0.000 0.000