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 2dzj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMKH YEVEILDAKT REKLCFLDKV EPHATIAEIK NLFTKTHPQW DATA SEQUENCE YPARQSLRLD PKGKSLKDED VLQKLPVGTT ATLYFRDL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N -0.435 115.265 115.700 -0.001 0.000 2.510 2 S HA 0.043 4.513 4.470 -0.000 0.000 0.230 2 S C 0.720 175.320 174.600 0.000 0.000 1.066 2 S CA 1.323 59.523 58.200 0.000 0.000 0.941 2 S CB 0.368 63.569 63.200 0.001 0.000 0.829 2 S HN 0.508 8.818 8.310 -0.001 0.000 0.530 3 S N 1.285 116.985 115.700 0.000 0.000 3.368 3 S HA -0.276 4.194 4.470 0.001 0.000 0.381 3 S C -0.354 174.247 174.600 0.002 0.000 0.975 3 S CA 0.220 58.420 58.200 0.000 0.000 1.199 3 S CB -1.670 61.530 63.200 -0.001 0.000 0.902 3 S HN -0.145 8.165 8.310 0.000 0.000 0.472 4 G N -1.700 107.101 108.800 0.003 0.000 2.825 4 G HA2 -0.282 3.681 3.960 0.005 0.000 0.686 4 G HA3 -0.282 3.681 3.960 0.004 0.000 0.686 4 G C -1.374 173.529 174.900 0.005 0.000 1.362 4 G CA -0.225 44.877 45.100 0.004 0.000 0.975 4 G HN -0.437 7.842 8.290 0.002 0.012 0.594 5 S N 0.942 116.647 115.700 0.007 0.000 2.533 5 S HA 0.087 4.561 4.470 0.008 0.000 0.271 5 S C -0.961 173.647 174.600 0.013 0.000 1.143 5 S CA -0.391 57.814 58.200 0.009 0.000 0.891 5 S CB 1.566 64.771 63.200 0.008 0.000 1.105 5 S HN 0.042 8.356 8.310 0.008 0.000 0.468 6 S N 3.578 119.287 115.700 0.016 0.000 2.489 6 S HA 0.185 4.668 4.470 0.022 0.000 0.277 6 S C -0.174 174.444 174.600 0.030 0.000 1.230 6 S CA -0.418 57.796 58.200 0.023 0.000 1.053 6 S CB 0.305 63.520 63.200 0.025 0.000 0.955 6 S HN 0.177 8.495 8.310 0.014 0.000 0.488 7 G N 4.049 112.870 108.800 0.034 0.000 2.335 7 G HA2 0.297 4.281 3.960 0.041 0.000 0.314 7 G HA3 0.297 4.277 3.960 0.034 0.000 0.314 7 G C -1.252 173.685 174.900 0.062 0.000 1.129 7 G CA -0.626 44.499 45.100 0.042 0.000 0.912 7 G HN 0.204 8.513 8.290 0.031 0.000 0.443 8 M N 2.394 122.046 119.600 0.088 0.000 2.129 8 M HA 0.373 4.938 4.480 0.142 0.000 0.348 8 M C -0.270 176.114 176.300 0.140 0.000 1.116 8 M CA -0.196 55.196 55.300 0.152 0.000 1.022 8 M CB 0.617 33.351 32.600 0.224 0.000 1.599 8 M HN 0.231 8.567 8.290 0.077 0.000 0.449 9 K N 4.979 125.433 120.400 0.090 0.000 2.994 9 K HA 0.229 4.583 4.320 0.057 0.000 0.231 9 K C -1.056 175.575 176.600 0.051 0.000 1.174 9 K CA -0.117 56.200 56.287 0.051 0.000 1.221 9 K CB -1.225 31.285 32.500 0.017 0.000 1.166 9 K HN 0.416 8.705 8.250 0.064 0.000 0.453 10 H N -0.238 118.884 119.070 0.087 0.000 2.581 10 H HA -0.091 4.567 4.556 0.170 0.000 0.369 10 H C -0.528 174.908 175.328 0.180 0.000 1.351 10 H CA 1.151 57.279 56.048 0.135 0.000 1.434 10 H CB 1.162 30.971 29.762 0.078 0.000 1.558 10 H HN -0.889 7.467 8.280 0.287 0.096 0.608 11 Y N -1.502 118.854 120.300 0.093 0.000 2.320 11 Y HA -0.044 4.507 4.550 0.002 0.000 0.324 11 Y C -0.350 175.528 175.900 -0.038 0.000 1.190 11 Y CA -0.206 57.898 58.100 0.007 0.000 1.215 11 Y CB 1.562 40.005 38.460 -0.029 0.000 1.221 11 Y HN -0.011 8.561 8.280 0.486 0.000 0.486 12 E N 1.983 122.167 120.200 -0.027 0.000 2.092 12 E HA 0.306 4.627 4.350 -0.250 -0.122 0.271 12 E C -1.587 174.866 176.600 -0.244 0.000 0.919 12 E CA -0.792 55.502 56.400 -0.176 0.000 0.760 12 E CB 1.163 30.812 29.700 -0.085 0.000 1.106 12 E HN 0.200 8.493 8.360 -0.112 0.000 0.408 13 V N 6.715 126.407 119.914 -0.369 0.000 2.326 13 V HA 0.496 4.765 4.120 -0.181 -0.258 0.281 13 V C -1.191 174.663 176.094 -0.400 0.000 1.015 13 V CA -1.614 60.525 62.300 -0.269 0.000 0.823 13 V CB 1.658 33.408 31.823 -0.122 0.000 1.009 13 V HN 0.320 8.236 8.190 -0.457 0.000 0.436 14 E N 7.637 127.673 120.200 -0.274 0.000 2.035 14 E HA 0.392 4.784 4.350 -0.140 -0.126 0.271 14 E C -0.864 175.714 176.600 -0.037 0.000 0.953 14 E CA -2.660 53.677 56.400 -0.105 0.000 0.777 14 E CB -0.141 29.635 29.700 0.127 0.000 1.104 14 E HN -0.208 8.036 8.360 -0.193 0.000 0.408 15 I N 6.503 127.085 120.570 0.020 0.000 2.389 15 I HA -0.149 4.192 4.170 -0.003 -0.173 0.295 15 I C -1.130 175.029 176.117 0.071 0.000 1.117 15 I CA 0.647 61.983 61.300 0.059 0.000 1.317 15 I CB -1.360 36.749 38.000 0.182 0.000 1.431 15 I HN -0.089 8.141 8.210 0.033 0.000 0.521 16 L N 6.638 127.856 121.223 -0.008 0.000 2.400 16 L HA 0.354 4.885 4.340 0.073 -0.147 0.264 16 L C -0.506 176.463 176.870 0.164 0.000 1.061 16 L CA -1.569 53.297 54.840 0.043 0.000 0.799 16 L CB 2.045 44.093 42.059 -0.020 0.000 1.240 16 L HN 0.332 8.486 8.230 -0.127 0.000 0.461 17 D N -1.483 119.041 120.400 0.207 0.000 2.329 17 D HA 0.045 4.902 4.640 0.362 0.000 0.246 17 D C 0.298 176.816 176.300 0.364 0.000 1.111 17 D CA -0.404 53.766 54.000 0.283 0.000 0.941 17 D CB 1.907 42.817 40.800 0.183 0.000 1.169 17 D HN -0.137 8.411 8.370 0.157 -0.083 0.441 18 A N 3.410 126.412 122.820 0.304 0.000 2.275 18 A HA -0.022 4.380 4.320 0.138 0.000 0.212 18 A C -0.779 176.845 177.584 0.067 0.000 1.201 18 A CA 1.815 53.942 52.037 0.151 0.000 0.843 18 A CB 0.199 19.238 19.000 0.066 0.000 0.873 18 A HN 0.223 8.566 8.150 0.322 0.000 0.492 19 K N -1.775 118.689 120.400 0.108 0.000 2.431 19 K HA 0.102 4.444 4.320 0.036 0.000 0.213 19 K C 1.154 177.797 176.600 0.071 0.000 1.258 19 K CA 0.642 56.969 56.287 0.067 0.000 0.845 19 K CB 1.006 33.545 32.500 0.065 0.000 1.498 19 K HN -0.437 8.118 8.250 0.157 -0.210 0.451 20 T N -3.235 111.371 114.554 0.086 0.000 3.129 20 T HA -0.017 4.369 4.350 0.059 0.000 0.251 20 T C -0.268 174.486 174.700 0.090 0.000 1.117 20 T CA 0.347 62.491 62.100 0.073 0.000 1.034 20 T CB 0.866 69.770 68.868 0.060 0.000 0.968 20 T HN -0.160 8.501 8.240 0.099 -0.361 0.526 21 R N -4.090 116.489 120.500 0.132 0.000 3.301 21 R HA -0.416 4.256 4.340 0.218 -0.202 0.249 21 R C -1.394 174.971 176.300 0.108 0.000 0.964 21 R CA 0.797 56.994 56.100 0.162 0.000 0.653 21 R CB -2.930 27.476 30.300 0.177 0.000 1.043 21 R HN -0.135 8.160 8.270 0.147 0.063 0.454 22 E N -2.183 118.070 120.200 0.088 0.000 2.216 22 E HA 0.137 4.520 4.350 0.054 0.000 0.279 22 E C -0.349 176.285 176.600 0.056 0.000 0.997 22 E CA -1.652 54.784 56.400 0.059 0.000 0.817 22 E CB 1.606 31.331 29.700 0.043 0.000 1.096 22 E HN -0.827 7.586 8.360 0.096 0.004 0.393 23 K N 5.143 125.572 120.400 0.049 0.000 2.402 23 K HA -0.237 4.132 4.320 0.082 0.000 0.279 23 K C -0.296 176.330 176.600 0.043 0.000 1.082 23 K CA 0.983 57.306 56.287 0.060 0.000 1.080 23 K CB -0.705 31.825 32.500 0.050 0.000 0.899 23 K HN 0.562 8.837 8.250 0.040 0.000 0.469 24 L N 4.980 126.238 121.223 0.059 0.000 2.362 24 L HA 0.117 4.449 4.340 -0.014 0.000 0.204 24 L C -0.660 176.214 176.870 0.006 0.000 1.060 24 L CA 0.385 55.242 54.840 0.029 0.000 0.827 24 L CB 1.037 43.131 42.059 0.059 0.000 1.027 24 L HN -0.024 8.257 8.230 0.086 0.000 0.474 25 C N -4.074 115.274 119.300 0.080 0.000 2.985 25 C HA 0.161 4.607 4.460 -0.022 0.000 0.332 25 C C -2.332 172.740 174.990 0.137 0.000 1.164 25 C CA -0.960 58.074 59.018 0.027 0.000 1.347 25 C CB 3.152 30.822 27.740 -0.118 0.000 1.764 25 C HN -0.742 7.567 8.230 0.131 0.000 0.489 26 F N 5.880 125.805 119.950 -0.042 0.000 2.496 26 F HA 0.373 5.027 4.527 -0.002 -0.128 0.341 26 F C -1.611 174.174 175.800 -0.025 0.000 1.134 26 F CA -0.815 57.172 58.000 -0.022 0.000 0.968 26 F CB 1.752 40.735 39.000 -0.029 0.000 1.205 26 F HN 0.152 8.539 8.300 0.145 0.000 0.436 27 L N 8.699 129.739 121.223 -0.305 0.000 2.321 27 L HA 0.300 4.594 4.340 -0.077 0.000 0.272 27 L C -1.411 175.302 176.870 -0.262 0.000 1.050 27 L CA -0.791 53.939 54.840 -0.184 0.000 0.893 27 L CB -0.008 41.988 42.059 -0.105 0.000 1.272 27 L HN 0.506 8.461 8.230 -0.458 0.000 0.435 28 D N 2.315 122.637 120.400 -0.129 0.000 2.325 28 D HA 0.006 4.711 4.640 -0.126 -0.141 0.225 28 D C -1.231 175.062 176.300 -0.013 0.000 1.096 28 D CA 0.239 54.215 54.000 -0.040 0.000 0.844 28 D CB 0.298 41.210 40.800 0.187 0.000 0.925 28 D HN -0.029 8.342 8.370 0.002 0.000 0.513 29 K N -2.518 117.829 120.400 -0.089 0.000 3.084 29 K HA 0.219 4.251 4.320 -0.479 0.000 0.210 29 K C -1.271 175.304 176.600 -0.042 0.000 1.137 29 K CA -1.274 54.843 56.287 -0.283 0.000 1.010 29 K CB -0.919 31.347 32.500 -0.389 0.000 0.806 29 K HN -0.336 7.764 8.250 -0.085 0.100 0.460 30 V N 1.726 121.706 119.914 0.110 0.000 2.612 30 V HA 0.065 4.202 4.120 0.028 0.000 0.301 30 V C -0.561 175.568 176.094 0.059 0.000 1.046 30 V CA -2.046 60.296 62.300 0.069 0.000 0.946 30 V CB 1.593 33.420 31.823 0.008 0.000 1.003 30 V HN -0.754 7.510 8.190 0.123 0.000 0.459 31 E N 5.255 125.372 120.200 -0.138 0.000 2.343 31 E HA 0.204 4.364 4.350 -0.316 0.000 0.269 31 E C -1.003 175.190 176.600 -0.677 0.000 1.047 31 E CA -2.147 54.001 56.400 -0.420 0.000 0.874 31 E CB -0.562 28.742 29.700 -0.660 0.000 1.033 31 E HN 0.373 8.656 8.360 -0.128 0.000 0.409 32 P HA -0.146 3.324 4.420 -1.583 0.000 0.217 32 P C -0.231 176.773 177.300 -0.493 0.000 1.151 32 P CA 2.311 64.807 63.100 -1.007 0.000 0.828 32 P CB 0.621 31.879 31.700 -0.737 0.000 0.788 33 H N -5.792 113.137 119.070 -0.235 0.000 2.555 33 H HA -0.089 4.530 4.556 -0.117 -0.132 0.269 33 H C -0.774 174.492 175.328 -0.103 0.000 0.988 33 H CA -0.750 55.220 56.048 -0.131 0.000 1.178 33 H CB -1.256 28.453 29.762 -0.089 0.000 1.373 33 H HN -0.176 7.666 8.280 -0.729 0.000 0.588 34 A N 1.929 124.531 122.820 -0.363 0.000 2.524 34 A HA -0.040 4.230 4.320 -0.084 0.000 0.250 34 A C -0.219 177.309 177.584 -0.094 0.000 1.078 34 A CA 0.105 52.030 52.037 -0.187 0.000 0.761 34 A CB 0.403 19.267 19.000 -0.227 0.000 1.012 34 A HN -0.796 6.787 8.150 -0.630 0.189 0.500 35 T N 0.575 115.110 114.554 -0.031 0.000 2.913 35 T HA 0.256 4.707 4.350 -0.019 -0.112 0.287 35 T C 1.389 176.084 174.700 -0.010 0.000 1.008 35 T CA -2.633 59.459 62.100 -0.014 0.000 1.067 35 T CB 1.999 70.871 68.868 0.006 0.000 0.996 35 T HN -0.408 7.826 8.240 -0.010 0.000 0.513 36 I N 2.278 122.846 120.570 -0.003 0.000 2.181 36 I HA -0.562 3.611 4.170 0.004 0.000 0.247 36 I C 1.757 177.882 176.117 0.013 0.000 1.081 36 I CA 2.518 63.821 61.300 0.005 0.000 1.340 36 I CB -1.788 36.217 38.000 0.008 0.000 1.036 36 I HN 0.079 8.288 8.210 -0.002 0.000 0.417 37 A N -1.603 121.226 122.820 0.015 0.000 1.884 37 A HA -0.416 3.919 4.320 0.025 0.000 0.219 37 A C 2.334 179.937 177.584 0.031 0.000 1.197 37 A CA 3.470 55.521 52.037 0.023 0.000 0.637 37 A CB -1.191 17.823 19.000 0.022 0.000 0.827 37 A HN 0.316 8.464 8.150 0.012 0.009 0.450 38 E N -1.464 118.750 120.200 0.023 0.000 2.085 38 E HA -0.313 4.058 4.350 0.035 0.000 0.194 38 E C 2.502 179.123 176.600 0.035 0.000 0.994 38 E CA 2.804 59.220 56.400 0.026 0.000 0.801 38 E CB -0.355 29.350 29.700 0.008 0.000 0.743 38 E HN -0.572 7.718 8.360 0.015 0.080 0.453 39 I N -0.749 119.838 120.570 0.027 0.000 2.113 39 I HA -0.525 3.666 4.170 0.036 0.000 0.242 39 I C 2.110 178.281 176.117 0.090 0.000 1.064 39 I CA 2.794 64.120 61.300 0.045 0.000 1.320 39 I CB -1.351 36.668 38.000 0.033 0.000 1.028 39 I HN -0.481 7.658 8.210 0.013 0.078 0.406 40 K N -1.303 119.146 120.400 0.082 0.000 2.020 40 K HA -0.378 4.012 4.320 0.116 0.000 0.212 40 K C 2.636 179.330 176.600 0.156 0.000 1.050 40 K CA 3.343 59.694 56.287 0.108 0.000 0.929 40 K CB -0.608 31.934 32.500 0.070 0.000 0.714 40 K HN -0.607 7.677 8.250 0.057 0.000 0.443 41 N N -0.409 118.361 118.700 0.116 0.000 2.060 41 N HA -0.356 4.462 4.740 0.129 0.000 0.195 41 N C 2.112 177.700 175.510 0.130 0.000 1.028 41 N CA 3.290 56.409 53.050 0.116 0.000 0.861 41 N CB 0.090 38.623 38.487 0.078 0.000 1.029 41 N HN -0.895 7.538 8.380 0.088 0.000 0.428 42 L N -0.916 120.374 121.223 0.113 0.000 1.956 42 L HA -0.449 3.925 4.340 0.056 0.000 0.216 42 L C 2.244 179.195 176.870 0.135 0.000 1.073 42 L CA 3.168 58.063 54.840 0.092 0.000 0.762 42 L CB -0.159 41.940 42.059 0.066 0.000 0.889 42 L HN -0.515 7.773 8.230 0.097 -0.000 0.433 43 F N -2.005 117.973 119.950 0.047 0.000 2.176 43 F HA -0.336 4.224 4.527 0.055 0.000 0.301 43 F C 1.380 177.234 175.800 0.091 0.000 1.071 43 F CA 3.162 61.203 58.000 0.068 0.000 1.289 43 F CB -0.347 38.707 39.000 0.089 0.000 1.028 43 F HN -0.507 7.979 8.300 0.310 0.000 0.494 44 T N -0.391 114.389 114.554 0.375 0.000 2.777 44 T HA -0.379 4.385 4.350 0.410 -0.168 0.266 44 T C 1.313 176.089 174.700 0.128 0.000 1.040 44 T CA 3.534 65.810 62.100 0.293 0.000 1.141 44 T CB -0.049 68.962 68.868 0.238 0.000 0.868 44 T HN -0.786 7.510 8.240 0.332 0.143 0.444 45 K N 1.002 121.441 120.400 0.065 0.000 2.013 45 K HA -0.390 3.936 4.320 0.010 0.000 0.225 45 K C 1.747 178.296 176.600 -0.084 0.000 1.056 45 K CA 2.925 59.208 56.287 -0.007 0.000 0.971 45 K CB -0.197 32.288 32.500 -0.025 0.000 0.731 45 K HN -0.224 7.979 8.250 0.089 0.101 0.450 46 T N -1.163 113.286 114.554 -0.175 0.000 2.622 46 T HA -0.252 3.910 4.350 -0.314 0.000 0.266 46 T C 0.643 175.043 174.700 -0.499 0.000 1.047 46 T CA 3.234 65.109 62.100 -0.375 0.000 1.159 46 T CB 0.454 69.013 68.868 -0.515 0.000 0.863 46 T HN -0.081 8.067 8.240 -0.153 0.000 0.422 47 H N -0.078 118.827 119.070 -0.275 0.000 2.700 47 H HA 0.448 4.864 4.556 -0.233 0.000 0.269 47 H C -1.196 174.124 175.328 -0.013 0.000 1.222 47 H CA -2.828 53.063 56.048 -0.262 0.000 1.254 47 H CB 0.317 29.693 29.762 -0.643 0.000 1.413 47 H HN -0.785 7.394 8.280 -0.168 0.000 0.507 48 P HA -0.108 4.491 4.420 0.179 -0.071 0.217 48 P C 0.697 178.165 177.300 0.279 0.000 1.151 48 P CA 1.590 64.791 63.100 0.170 0.000 0.828 48 P CB 0.470 32.229 31.700 0.099 0.000 0.788 49 Q N -3.482 116.502 119.800 0.308 0.000 2.248 49 Q HA -0.218 4.328 4.340 0.343 0.000 0.208 49 Q C 0.169 176.518 176.000 0.583 0.000 0.984 49 Q CA 1.820 57.876 55.803 0.421 0.000 0.875 49 Q CB -0.428 28.565 28.738 0.426 0.000 0.910 49 Q HN 0.349 8.757 8.270 0.230 0.000 0.433 50 W N -0.313 121.088 121.300 0.167 0.000 2.387 50 W HA 0.005 4.532 4.660 -0.221 0.000 0.310 50 W C -0.882 175.673 176.519 0.059 0.000 1.181 50 W CA -1.451 55.902 57.345 0.013 0.000 1.333 50 W CB -1.388 28.140 29.460 0.114 0.000 1.286 50 W HN -0.846 7.694 8.180 0.650 0.029 0.455 51 Y N 1.192 121.640 120.300 0.247 0.000 2.374 51 Y HA 0.334 4.991 4.550 0.179 0.000 0.322 51 Y C -0.541 175.429 175.900 0.115 0.000 1.275 51 Y CA -3.583 54.612 58.100 0.158 0.000 1.307 51 Y CB -0.545 37.970 38.460 0.092 0.000 1.282 51 Y HN -0.275 7.410 8.280 -0.993 0.000 0.509 52 P HA -0.146 4.316 4.420 0.069 0.000 0.219 52 P C -0.244 177.113 177.300 0.095 0.000 1.150 52 P CA 1.369 64.540 63.100 0.119 0.000 0.814 52 P CB 0.190 31.959 31.700 0.114 0.000 0.787 53 A N -4.155 118.783 122.820 0.197 0.000 2.139 53 A HA -0.199 4.174 4.320 0.088 0.000 0.221 53 A C 1.251 178.891 177.584 0.092 0.000 1.159 53 A CA 1.810 53.946 52.037 0.165 0.000 0.662 53 A CB -0.417 18.719 19.000 0.226 0.000 0.796 53 A HN 0.181 8.483 8.150 0.292 0.023 0.463 54 R N -3.479 117.027 120.500 0.009 0.000 2.064 54 R HA 0.109 4.379 4.340 -0.115 0.000 0.210 54 R C 0.551 176.712 176.300 -0.232 0.000 1.221 54 R CA 0.210 56.214 56.100 -0.161 0.000 1.055 54 R CB 1.185 31.259 30.300 -0.376 0.000 0.946 54 R HN -0.733 7.485 8.270 0.028 0.069 0.459 55 Q N -0.038 119.644 119.800 -0.196 0.000 2.804 55 Q HA -0.217 3.963 4.340 -0.265 0.000 0.334 55 Q C -0.980 174.874 176.000 -0.245 0.000 1.105 55 Q CA 1.316 56.997 55.803 -0.204 0.000 1.128 55 Q CB -0.239 28.422 28.738 -0.128 0.000 0.972 55 Q HN -0.687 7.483 8.270 -0.165 0.000 0.403 56 S N 3.948 119.395 115.700 -0.422 0.000 2.448 56 S HA 0.155 4.518 4.470 -0.178 0.000 0.320 56 S C -1.494 172.992 174.600 -0.190 0.000 1.071 56 S CA -1.356 56.676 58.200 -0.281 0.000 1.113 56 S CB 0.520 63.531 63.200 -0.315 0.000 0.972 56 S HN 0.152 7.994 8.310 -0.779 0.000 0.465 57 L N 6.401 127.577 121.223 -0.079 0.000 2.334 57 L HA 0.764 5.366 4.340 0.025 -0.246 0.277 57 L C -0.500 176.382 176.870 0.020 0.000 1.075 57 L CA -0.995 53.843 54.840 -0.004 0.000 0.804 57 L CB 1.556 43.621 42.059 0.011 0.000 1.174 57 L HN 0.472 8.658 8.230 -0.073 0.000 0.438 58 R N -1.074 119.478 120.500 0.087 0.000 2.548 58 R HA 0.446 4.901 4.340 0.057 -0.082 0.280 58 R C 0.724 177.139 176.300 0.192 0.000 1.061 58 R CA -0.934 55.226 56.100 0.100 0.000 0.915 58 R CB 2.727 33.066 30.300 0.065 0.000 1.210 58 R HN -0.177 8.173 8.270 0.132 0.000 0.442 59 L N 2.028 123.331 121.223 0.133 0.000 2.261 59 L HA -0.184 4.243 4.340 0.145 0.000 0.216 59 L C -0.328 176.694 176.870 0.254 0.000 1.114 59 L CA 2.292 57.225 54.840 0.155 0.000 0.777 59 L CB 0.134 42.245 42.059 0.088 0.000 0.910 59 L HN 0.832 9.112 8.230 0.083 0.000 0.440 60 D N -7.325 113.179 120.400 0.174 0.000 2.661 60 D HA 0.340 5.019 4.640 0.064 0.000 0.228 60 D C -1.723 174.436 176.300 -0.235 0.000 1.210 60 D CA -1.436 52.566 54.000 0.003 0.000 0.826 60 D CB 2.630 43.422 40.800 -0.014 0.000 1.542 60 D HN -0.774 7.625 8.370 0.117 0.042 0.447 61 P HA 0.019 4.190 4.420 -0.415 0.000 0.234 61 P C -0.856 176.310 177.300 -0.223 0.000 1.167 61 P CA 1.260 64.070 63.100 -0.484 0.000 0.763 61 P CB 0.413 31.748 31.700 -0.608 0.000 0.835 62 K N -3.098 117.203 120.400 -0.165 0.000 2.706 62 K HA 0.149 4.416 4.320 -0.089 0.000 0.203 62 K C -0.873 175.689 176.600 -0.063 0.000 1.102 62 K CA -0.288 55.941 56.287 -0.096 0.000 1.058 62 K CB 1.239 33.690 32.500 -0.081 0.000 0.779 62 K HN -0.061 8.007 8.250 -0.179 0.075 0.483 63 G N 1.287 110.053 108.800 -0.057 0.000 3.434 63 G HA2 0.248 4.192 3.960 -0.025 0.000 0.197 63 G HA3 0.248 4.198 3.960 -0.016 0.000 0.197 63 G C -1.109 173.776 174.900 -0.025 0.000 1.559 63 G CA -0.027 45.056 45.100 -0.029 0.000 0.852 63 G HN -0.583 7.662 8.290 -0.075 0.000 0.682 64 K N -1.753 118.639 120.400 -0.014 0.000 2.399 64 K HA 0.241 4.546 4.320 -0.025 0.000 0.260 64 K C -1.808 174.785 176.600 -0.011 0.000 1.049 64 K CA -1.293 54.984 56.287 -0.016 0.000 0.890 64 K CB 3.032 35.525 32.500 -0.012 0.000 1.430 64 K HN -0.224 8.024 8.250 -0.003 0.000 0.459 65 S N 0.065 115.754 115.700 -0.019 0.000 2.548 65 S HA 0.128 4.747 4.470 -0.021 -0.162 0.277 65 S C 0.527 175.122 174.600 -0.008 0.000 1.315 65 S CA 0.164 58.352 58.200 -0.021 0.000 1.050 65 S CB 0.501 63.680 63.200 -0.036 0.000 0.918 65 S HN -0.004 8.292 8.310 -0.023 0.000 0.497 66 L N 3.936 125.159 121.223 -0.001 0.000 2.464 66 L HA -0.110 4.236 4.340 0.009 0.000 0.264 66 L C 0.362 177.232 176.870 0.001 0.000 1.199 66 L CA 0.932 55.775 54.840 0.006 0.000 0.818 66 L CB 0.704 42.772 42.059 0.015 0.000 1.102 66 L HN 0.251 8.479 8.230 -0.002 0.000 0.473 67 K N 0.024 120.427 120.400 0.004 0.000 2.371 67 K HA 0.283 4.603 4.320 0.001 0.000 0.251 67 K C -0.009 176.594 176.600 0.006 0.000 0.934 67 K CA -2.187 54.102 56.287 0.003 0.000 0.798 67 K CB 2.472 34.973 32.500 0.003 0.000 1.204 67 K HN -0.522 7.919 8.250 0.007 -0.186 0.427 68 D N 5.176 125.581 120.400 0.007 0.000 2.191 68 D HA -0.530 4.193 4.640 0.009 -0.078 0.190 68 D C 1.005 177.310 176.300 0.008 0.000 1.007 68 D CA 4.215 58.221 54.000 0.009 0.000 0.865 68 D CB -0.066 40.740 40.800 0.011 0.000 0.929 68 D HN 0.656 9.030 8.370 0.006 0.000 0.447 69 E N -2.735 117.470 120.200 0.008 0.000 2.172 69 E HA -0.358 3.997 4.350 0.008 0.000 0.213 69 E C 0.585 177.190 176.600 0.008 0.000 1.051 69 E CA 1.945 58.349 56.400 0.008 0.000 0.860 69 E CB -0.609 29.095 29.700 0.007 0.000 0.755 69 E HN 0.146 8.505 8.360 0.007 0.005 0.462 70 D N 1.283 121.688 120.400 0.009 0.000 2.423 70 D HA -0.019 4.628 4.640 0.012 0.000 0.238 70 D C -1.399 174.904 176.300 0.005 0.000 1.142 70 D CA 2.316 56.322 54.000 0.010 0.000 0.884 70 D CB 1.041 41.849 40.800 0.013 0.000 1.199 70 D HN -0.070 8.200 8.370 0.009 0.105 0.438 71 V N -0.670 119.246 119.914 0.004 0.000 3.040 71 V HA 0.119 4.227 4.120 -0.021 0.000 0.312 71 V C 0.565 176.651 176.094 -0.013 0.000 1.115 71 V CA -1.200 61.092 62.300 -0.012 0.000 0.998 71 V CB 3.091 34.907 31.823 -0.011 0.000 1.042 71 V HN 0.128 8.325 8.190 0.011 0.000 0.433 72 L N 2.669 123.858 121.223 -0.058 0.000 2.450 72 L HA -0.240 4.124 4.340 0.039 0.000 0.224 72 L C 0.365 177.256 176.870 0.035 0.000 1.149 72 L CA 2.396 57.216 54.840 -0.034 0.000 0.816 72 L CB -0.263 41.685 42.059 -0.186 0.000 0.932 72 L HN -0.076 8.096 8.230 -0.097 0.000 0.449 73 Q N -6.691 113.101 119.800 -0.013 0.000 2.316 73 Q HA 0.037 4.466 4.340 0.148 0.000 0.235 73 Q C 0.327 176.359 176.000 0.053 0.000 0.863 73 Q CA 0.297 56.130 55.803 0.050 0.000 0.939 73 Q CB 1.023 29.762 28.738 0.003 0.000 1.108 73 Q HN -0.685 7.480 8.270 -0.046 0.077 0.522 74 K N -2.182 118.237 120.400 0.032 0.000 2.284 74 K HA 0.036 4.376 4.320 0.032 0.000 0.198 74 K C 0.756 177.377 176.600 0.035 0.000 1.048 74 K CA 0.275 56.580 56.287 0.030 0.000 0.987 74 K CB 0.836 33.348 32.500 0.020 0.000 0.800 74 K HN -0.753 7.380 8.250 0.018 0.127 0.486 75 L N -1.005 120.241 121.223 0.039 0.000 2.499 75 L HA 0.226 4.586 4.340 0.033 0.000 0.281 75 L C -0.446 176.450 176.870 0.045 0.000 1.234 75 L CA -0.430 54.435 54.840 0.041 0.000 0.839 75 L CB -0.951 41.135 42.059 0.045 0.000 1.104 75 L HN -0.134 8.016 8.230 0.039 0.104 0.500 76 P HA 0.118 4.558 4.420 0.033 0.000 0.269 76 P C -1.777 175.546 177.300 0.037 0.000 1.376 76 P CA 0.179 63.300 63.100 0.035 0.000 0.775 76 P CB -1.010 30.709 31.700 0.032 0.000 1.345 77 V N -1.675 118.266 119.914 0.044 0.000 3.166 77 V HA 0.184 4.321 4.120 0.028 0.000 0.317 77 V C -0.328 175.791 176.094 0.041 0.000 1.136 77 V CA -2.390 59.933 62.300 0.038 0.000 1.035 77 V CB 3.213 35.060 31.823 0.040 0.000 1.110 77 V HN -0.894 7.166 8.190 0.053 0.162 0.450 78 G N -1.024 107.779 108.800 0.004 0.000 2.890 78 G HA2 0.379 4.340 3.960 0.001 0.000 0.189 78 G HA3 0.379 4.304 3.960 -0.059 0.000 0.189 78 G C -0.708 174.094 174.900 -0.164 0.000 1.342 78 G CA -0.740 44.336 45.100 -0.041 0.000 1.026 78 G HN -0.090 8.197 8.290 -0.006 0.000 0.579 79 T N -2.339 112.002 114.554 -0.355 0.000 2.737 79 T HA -0.262 3.079 4.350 -1.683 0.000 0.269 79 T C 0.224 174.652 174.700 -0.453 0.000 1.040 79 T CA 2.363 64.007 62.100 -0.761 0.000 1.142 79 T CB 0.122 68.678 68.868 -0.521 0.000 0.861 79 T HN -0.135 7.956 8.240 -0.249 0.000 0.456 80 T N 4.628 119.058 114.554 -0.206 0.000 2.891 80 T HA 0.295 4.777 4.350 -0.114 -0.201 0.315 80 T C -1.278 173.387 174.700 -0.058 0.000 1.054 80 T CA -0.364 61.673 62.100 -0.105 0.000 0.958 80 T CB 0.117 68.954 68.868 -0.051 0.000 1.008 80 T HN -0.481 7.642 8.240 -0.174 0.013 0.521 81 A N 8.062 130.860 122.820 -0.037 0.000 2.304 81 A HA 0.425 4.744 4.320 -0.003 0.000 0.301 81 A C -1.775 175.778 177.584 -0.051 0.000 1.132 81 A CA -1.350 50.681 52.037 -0.011 0.000 0.819 81 A CB 1.874 20.898 19.000 0.041 0.000 1.094 81 A HN 0.079 8.206 8.150 -0.039 0.000 0.492 82 T N 3.631 118.149 114.554 -0.061 0.000 2.809 82 T HA 0.249 4.513 4.350 -0.143 0.000 0.284 82 T C -1.366 173.223 174.700 -0.185 0.000 0.992 82 T CA -0.713 61.302 62.100 -0.142 0.000 0.957 82 T CB 1.388 70.154 68.868 -0.170 0.000 0.942 82 T HN 0.073 8.293 8.240 -0.032 0.000 0.439 83 L N 5.284 126.381 121.223 -0.211 0.000 2.346 83 L HA 0.367 4.662 4.340 -0.075 0.000 0.274 83 L C -1.869 174.868 176.870 -0.221 0.000 1.007 83 L CA -1.272 53.485 54.840 -0.138 0.000 0.818 83 L CB 2.917 44.962 42.059 -0.023 0.000 1.284 83 L HN -0.142 7.973 8.230 -0.191 0.000 0.424 84 Y N -0.671 119.668 120.300 0.065 0.000 2.341 84 Y HA 0.507 5.339 4.550 0.116 -0.213 0.337 84 Y C -0.433 175.528 175.900 0.103 0.000 1.014 84 Y CA -1.186 56.967 58.100 0.087 0.000 1.111 84 Y CB 1.947 40.439 38.460 0.053 0.000 1.194 84 Y HN -0.117 8.269 8.280 0.176 0.000 0.462 85 F N 4.927 124.954 119.950 0.129 0.000 2.397 85 F HA 0.836 5.587 4.527 -0.002 -0.225 0.331 85 F C -1.849 173.968 175.800 0.030 0.000 1.090 85 F CA -2.137 55.883 58.000 0.034 0.000 1.065 85 F CB 3.601 42.599 39.000 -0.003 0.000 1.184 85 F HN 0.913 9.372 8.300 0.436 0.103 0.499 86 R N 5.788 125.718 120.500 -0.950 0.000 2.502 86 R HA 0.334 4.540 4.340 -0.223 0.000 0.298 86 R C -1.850 173.878 176.300 -0.955 0.000 1.018 86 R CA -2.153 53.572 56.100 -0.624 0.000 0.899 86 R CB 2.951 33.064 30.300 -0.311 0.000 1.181 86 R HN -0.429 7.038 8.270 -1.339 0.000 0.444 87 D N 4.753 124.901 120.400 -0.419 0.000 2.458 87 D HA -0.141 4.326 4.640 -0.289 0.000 0.243 87 D C -0.771 175.400 176.300 -0.216 0.000 1.146 87 D CA 0.369 54.247 54.000 -0.204 0.000 0.877 87 D CB 0.655 41.500 40.800 0.075 0.000 1.176 87 D HN 0.226 8.559 8.370 -0.062 0.000 0.461 88 L N 0.000 121.092 121.223 -0.219 0.000 2.949 88 L HA 0.000 4.254 4.340 -0.143 0.000 0.249 88 L CA 0.000 54.748 54.840 -0.153 0.000 0.813 88 L CB 0.000 41.969 42.059 -0.151 0.000 0.961 88 L HN 0.000 8.082 8.230 -0.246 0.000 0.502