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 1t12_1_A DATA FIRST_RESID 1 DATA SEQUENCE AITcGQVTSN LAPcLAYLRN TGPLGRccGG VKALVNSART TEDRQIAcTc DATA SEQUENCE LKSAAGAISG INLGKAAGLP STcGVNIPYK ISPSTDcSKV Q 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 I N -2.241 118.329 120.570 -0.001 0.000 2.575 2 I HA 0.230 4.401 4.170 0.002 0.000 0.285 2 I C -0.769 175.346 176.117 -0.002 0.000 1.085 2 I CA 0.185 61.485 61.300 -0.001 0.000 1.403 2 I CB 0.340 38.338 38.000 -0.003 0.000 1.409 2 I HN 0.001 8.209 8.210 -0.002 0.000 0.557 3 T N 5.862 120.416 114.554 -0.001 0.000 3.012 3 T HA 0.083 4.430 4.350 -0.005 0.000 0.330 3 T C -0.276 174.424 174.700 0.000 0.000 1.321 3 T CA -0.584 61.515 62.100 -0.002 0.000 1.067 3 T CB 2.087 70.955 68.868 -0.000 0.000 1.235 3 T HN -0.431 7.810 8.240 0.002 0.000 0.479 4 c N 4.321 122.920 118.600 -0.001 0.000 2.413 4 c HA -0.265 4.307 4.570 0.003 0.000 0.277 4 c C 2.052 176.145 174.090 0.006 0.000 1.265 4 c CA 2.871 59.201 56.329 0.002 0.000 1.752 4 c CB -0.880 41.630 42.510 -0.001 0.000 1.998 4 c HN 0.560 8.788 8.230 -0.004 0.000 0.489 5 G N -1.283 107.520 108.800 0.004 0.000 2.505 5 G HA2 -0.320 3.644 3.960 0.006 0.000 0.220 5 G HA3 -0.320 3.643 3.960 0.005 0.000 0.220 5 G C 1.251 176.156 174.900 0.008 0.000 1.145 5 G CA 2.286 47.390 45.100 0.006 0.000 0.761 5 G HN 0.544 8.831 8.290 0.002 0.004 0.571 6 Q N 1.175 120.980 119.800 0.008 0.000 2.083 6 Q HA -0.267 4.079 4.340 0.009 0.000 0.198 6 Q C 2.604 178.613 176.000 0.014 0.000 0.969 6 Q CA 2.777 58.586 55.803 0.010 0.000 0.838 6 Q CB 0.001 28.744 28.738 0.009 0.000 0.900 6 Q HN -0.614 7.649 8.270 0.006 0.010 0.436 7 V N -0.234 119.688 119.914 0.015 0.000 2.295 7 V HA -0.434 3.700 4.120 0.024 0.000 0.246 7 V C 2.014 178.122 176.094 0.024 0.000 1.049 7 V CA 4.050 66.364 62.300 0.022 0.000 1.024 7 V CB -0.613 31.224 31.823 0.023 0.000 0.648 7 V HN -0.577 7.547 8.190 0.012 0.073 0.447 8 T N -1.267 113.299 114.554 0.020 0.000 2.929 8 T HA -0.335 4.031 4.350 0.026 0.000 0.271 8 T C 1.277 175.989 174.700 0.020 0.000 1.085 8 T CA 3.689 65.802 62.100 0.021 0.000 1.125 8 T CB -0.168 68.710 68.868 0.017 0.000 0.874 8 T HN 0.494 8.633 8.240 0.016 0.110 0.494 9 S N 0.724 116.434 115.700 0.017 0.000 2.356 9 S HA -0.248 4.231 4.470 0.014 0.000 0.223 9 S C 2.125 176.736 174.600 0.018 0.000 1.032 9 S CA 3.765 61.974 58.200 0.015 0.000 1.005 9 S CB -0.147 63.060 63.200 0.012 0.000 0.867 9 S HN -0.755 7.426 8.310 0.015 0.139 0.449 10 N N 2.323 121.034 118.700 0.019 0.000 2.223 10 N HA -0.232 4.518 4.740 0.017 0.000 0.185 10 N C 2.139 177.665 175.510 0.026 0.000 1.016 10 N CA 2.791 55.853 53.050 0.021 0.000 0.863 10 N CB -0.190 38.311 38.487 0.023 0.000 0.983 10 N HN -0.624 7.767 8.380 0.019 0.000 0.429 11 L N -1.845 119.396 121.223 0.031 0.000 2.622 11 L HA -0.084 4.282 4.340 0.045 0.000 0.233 11 L C 0.882 177.775 176.870 0.038 0.000 1.156 11 L CA 0.919 55.782 54.840 0.040 0.000 0.866 11 L CB -1.179 40.907 42.059 0.044 0.000 0.980 11 L HN -0.492 7.634 8.230 0.029 0.122 0.448 12 A N 0.567 123.405 122.820 0.029 0.000 1.915 12 A HA -0.286 4.050 4.320 0.027 0.000 0.220 12 A C -0.792 176.813 177.584 0.034 0.000 1.198 12 A CA 4.979 57.033 52.037 0.027 0.000 0.647 12 A CB -2.841 16.171 19.000 0.020 0.000 0.825 12 A HN 0.061 8.059 8.150 0.025 0.166 0.456 13 P HA -0.042 4.399 4.420 0.036 0.000 0.220 13 P C 0.858 178.201 177.300 0.072 0.000 1.152 13 P CA 1.978 65.101 63.100 0.038 0.000 0.812 13 P CB -0.344 31.366 31.700 0.017 0.000 0.792 14 c N -1.814 116.835 118.600 0.083 0.000 2.462 14 c HA -0.332 4.367 4.570 0.216 0.000 0.278 14 c C 2.057 176.228 174.090 0.135 0.000 1.253 14 c CA 4.131 60.548 56.329 0.147 0.000 1.713 14 c CB -1.594 40.991 42.510 0.126 0.000 2.049 14 c HN -0.147 8.016 8.230 0.062 0.104 0.477 15 L N -0.538 120.732 121.223 0.078 0.000 2.064 15 L HA -0.562 3.801 4.340 0.039 0.000 0.216 15 L C 2.181 179.082 176.870 0.052 0.000 1.077 15 L CA 3.470 58.341 54.840 0.051 0.000 0.766 15 L CB -0.959 41.121 42.059 0.035 0.000 0.890 15 L HN 0.530 8.690 8.230 0.066 0.110 0.435 16 A N -1.932 120.931 122.820 0.071 0.000 1.873 16 A HA -0.251 4.096 4.320 0.044 0.000 0.215 16 A C 2.408 180.056 177.584 0.108 0.000 1.186 16 A CA 2.568 54.647 52.037 0.071 0.000 0.616 16 A CB -0.859 18.179 19.000 0.065 0.000 0.823 16 A HN -0.641 7.547 8.150 0.074 0.007 0.442 17 Y N 1.626 121.928 120.300 0.004 0.000 2.207 17 Y HA -0.273 4.406 4.550 0.002 -0.127 0.287 17 Y C 2.237 178.139 175.900 0.004 0.000 1.156 17 Y CA 2.025 60.127 58.100 0.003 0.000 1.182 17 Y CB -0.126 38.336 38.460 0.002 0.000 0.979 17 Y HN -0.596 7.770 8.280 0.236 0.057 0.521 18 L N -2.383 118.774 121.223 -0.109 0.000 2.079 18 L HA -0.401 3.689 4.340 -0.417 0.000 0.210 18 L C 1.563 178.330 176.870 -0.171 0.000 1.081 18 L CA 2.986 57.695 54.840 -0.218 0.000 0.752 18 L CB -0.807 41.206 42.059 -0.076 0.000 0.896 18 L HN 0.867 9.019 8.230 0.057 0.113 0.433 19 R N -3.519 116.931 120.500 -0.082 0.000 2.325 19 R HA -0.162 4.322 4.340 -0.063 -0.182 0.214 19 R C -0.339 175.927 176.300 -0.058 0.000 0.961 19 R CA -0.149 55.916 56.100 -0.057 0.000 1.086 19 R CB -0.465 29.823 30.300 -0.020 0.000 1.037 19 R HN -0.610 7.526 8.270 -0.039 0.110 0.493 20 N N -2.062 116.583 118.700 -0.092 0.000 2.714 20 N HA -0.274 4.448 4.740 -0.029 0.000 0.252 20 N C -1.160 174.354 175.510 0.007 0.000 1.014 20 N CA 1.486 54.510 53.050 -0.045 0.000 0.735 20 N CB -1.533 36.921 38.487 -0.055 0.000 0.924 20 N HN 0.053 8.143 8.380 -0.172 0.187 0.540 21 T N -3.572 111.001 114.554 0.032 0.000 3.507 21 T HA 0.144 4.512 4.350 0.030 0.000 0.280 21 T C -0.118 174.612 174.700 0.051 0.000 0.976 21 T CA 0.862 62.983 62.100 0.035 0.000 1.096 21 T CB 1.208 70.087 68.868 0.019 0.000 1.168 21 T HN -0.461 7.806 8.240 0.044 0.000 0.463 22 G N 2.861 111.701 108.800 0.066 0.000 2.434 22 G HA2 0.468 4.455 3.960 0.046 0.000 0.330 22 G HA3 0.468 4.460 3.960 0.055 0.000 0.330 22 G C -2.973 171.980 174.900 0.087 0.000 1.155 22 G CA -2.221 42.917 45.100 0.062 0.000 0.917 22 G HN -0.718 7.510 8.290 0.072 0.106 0.493 23 P HA 0.081 4.528 4.420 0.046 0.000 0.274 23 P C -0.424 176.876 177.300 0.001 0.000 1.256 23 P CA -0.664 62.454 63.100 0.029 0.000 0.795 23 P CB 1.502 33.203 31.700 0.002 0.000 1.038 24 L N -0.505 120.652 121.223 -0.110 0.000 2.046 24 L HA -0.225 4.031 4.340 -0.140 0.000 0.208 24 L C 1.949 178.767 176.870 -0.087 0.000 1.077 24 L CA 2.303 57.032 54.840 -0.185 0.000 0.747 24 L CB -0.738 41.098 42.059 -0.371 0.000 0.896 24 L HN 0.124 8.267 8.230 -0.144 0.000 0.432 25 G N -2.018 106.740 108.800 -0.069 0.000 2.665 25 G HA2 -0.428 3.509 3.960 -0.038 0.000 0.326 25 G HA3 -0.428 3.517 3.960 -0.024 0.000 0.326 25 G C 0.663 175.537 174.900 -0.043 0.000 1.231 25 G CA 1.534 46.609 45.100 -0.041 0.000 0.992 25 G HN -0.198 8.045 8.290 -0.077 0.000 0.549 26 R N 2.295 122.780 120.500 -0.026 0.000 2.423 26 R HA 0.191 4.515 4.340 -0.028 0.000 0.248 26 R C 0.932 177.219 176.300 -0.021 0.000 1.019 26 R CA -0.792 55.295 56.100 -0.022 0.000 1.119 26 R CB -0.789 29.504 30.300 -0.011 0.000 1.176 26 R HN 0.038 8.299 8.270 -0.016 0.000 0.526 27 c N 1.003 119.583 118.600 -0.033 0.000 2.432 27 c HA -0.238 4.336 4.570 0.007 0.000 0.277 27 c C 1.578 175.653 174.090 -0.024 0.000 1.249 27 c CA 3.389 59.707 56.329 -0.019 0.000 1.725 27 c CB -1.770 40.722 42.510 -0.030 0.000 2.028 27 c HN 0.371 8.371 8.230 -0.051 0.199 0.477 28 c N 0.153 118.723 118.600 -0.051 0.000 2.432 28 c HA -0.310 4.241 4.570 -0.032 0.000 0.277 28 c C 2.304 176.380 174.090 -0.022 0.000 1.249 28 c CA 3.664 59.968 56.329 -0.040 0.000 1.725 28 c CB -1.549 40.929 42.510 -0.054 0.000 2.028 28 c HN 0.526 8.711 8.230 -0.075 0.000 0.477 29 G N -0.251 108.536 108.800 -0.021 0.000 2.440 29 G HA2 -0.380 3.573 3.960 -0.012 0.000 0.218 29 G HA3 -0.380 3.573 3.960 -0.012 0.000 0.218 29 G C 1.194 176.092 174.900 -0.003 0.000 1.154 29 G CA 2.026 47.119 45.100 -0.012 0.000 0.767 29 G HN 0.150 8.424 8.290 -0.027 0.000 0.552 30 G N 1.605 110.405 108.800 0.000 0.000 2.459 30 G HA2 -0.289 3.677 3.960 0.009 0.000 0.217 30 G HA3 -0.289 3.839 3.960 0.013 -0.160 0.217 30 G C 1.376 176.284 174.900 0.015 0.000 1.183 30 G CA 1.934 47.040 45.100 0.010 0.000 0.776 30 G HN 0.289 8.468 8.290 -0.003 0.109 0.552 31 V N 3.284 123.207 119.914 0.015 0.000 2.295 31 V HA -0.492 3.648 4.120 0.033 0.000 0.246 31 V C 1.740 177.843 176.094 0.014 0.000 1.049 31 V CA 3.295 65.608 62.300 0.021 0.000 1.024 31 V CB -0.571 31.264 31.823 0.020 0.000 0.648 31 V HN 0.187 8.383 8.190 0.010 0.000 0.447 32 K N 0.098 120.499 120.400 0.002 0.000 2.077 32 K HA -0.514 3.804 4.320 -0.003 0.000 0.213 32 K C 1.880 178.484 176.600 0.008 0.000 1.051 32 K CA 3.190 59.477 56.287 0.000 0.000 0.929 32 K CB -0.584 31.913 32.500 -0.005 0.000 0.715 32 K HN 0.447 8.582 8.250 -0.003 0.113 0.451 33 A N -2.209 120.617 122.820 0.010 0.000 1.877 33 A HA -0.215 4.112 4.320 0.011 0.000 0.216 33 A C 2.379 179.976 177.584 0.021 0.000 1.186 33 A CA 2.843 54.888 52.037 0.013 0.000 0.620 33 A CB -0.772 18.235 19.000 0.012 0.000 0.822 33 A HN -0.523 7.547 8.150 0.008 0.085 0.443 34 L N -1.861 119.379 121.223 0.029 0.000 2.012 34 L HA -0.485 3.877 4.340 0.038 0.000 0.210 34 L C 2.757 179.658 176.870 0.051 0.000 1.073 34 L CA 2.694 57.559 54.840 0.043 0.000 0.748 34 L CB -0.504 41.589 42.059 0.056 0.000 0.891 34 L HN -0.394 7.778 8.230 0.026 0.074 0.431 35 V N -2.201 117.740 119.914 0.045 0.000 2.277 35 V HA -0.577 3.585 4.120 0.070 0.000 0.255 35 V C 2.382 178.503 176.094 0.044 0.000 1.074 35 V CA 3.969 66.297 62.300 0.046 0.000 1.058 35 V CB -1.171 30.662 31.823 0.017 0.000 0.656 35 V HN 0.581 8.792 8.190 0.034 0.000 0.449 36 N N -1.127 117.590 118.700 0.030 0.000 2.120 36 N HA -0.242 4.513 4.740 0.024 0.000 0.188 36 N C 1.934 177.462 175.510 0.029 0.000 1.024 36 N CA 2.734 55.800 53.050 0.025 0.000 0.852 36 N CB -0.531 37.966 38.487 0.017 0.000 1.003 36 N HN -0.390 8.006 8.380 0.025 -0.001 0.424 37 S N -0.511 115.208 115.700 0.031 0.000 2.859 37 S HA -0.122 4.363 4.470 0.025 0.000 0.245 37 S C -1.395 173.231 174.600 0.044 0.000 1.008 37 S CA -0.189 58.029 58.200 0.031 0.000 1.089 37 S CB -1.391 61.823 63.200 0.024 0.000 0.798 37 S HN -0.348 7.904 8.310 0.031 0.077 0.477 38 A N -1.540 121.317 122.820 0.063 0.000 2.579 38 A HA 0.351 4.681 4.320 0.066 0.031 0.254 38 A C -0.557 177.094 177.584 0.111 0.000 0.873 38 A CA 0.125 52.221 52.037 0.099 0.000 1.106 38 A CB 0.823 19.927 19.000 0.174 0.000 1.222 38 A HN 0.114 8.105 8.150 0.059 0.194 0.470 39 R N -2.436 118.105 120.500 0.068 0.000 2.517 39 R HA 0.158 4.547 4.340 0.082 0.000 0.265 39 R C 0.736 177.060 176.300 0.040 0.000 0.921 39 R CA -0.396 55.741 56.100 0.061 0.000 1.054 39 R CB 1.590 31.919 30.300 0.048 0.000 1.340 39 R HN -0.285 8.015 8.270 0.050 0.000 0.551 40 T N 1.497 116.068 114.554 0.027 0.000 3.792 40 T HA 0.131 4.491 4.350 0.017 0.000 0.233 40 T C -0.074 174.633 174.700 0.012 0.000 0.860 40 T CA 0.561 62.671 62.100 0.017 0.000 0.915 40 T CB -1.612 67.263 68.868 0.012 0.000 1.216 40 T HN -0.066 8.190 8.240 0.027 0.000 0.664 41 T N 1.040 115.603 114.554 0.016 0.000 12.763 41 T HA -0.631 3.725 4.350 0.010 0.000 0.419 41 T C 0.808 175.501 174.700 -0.011 0.000 1.443 41 T CA 4.919 67.022 62.100 0.005 0.000 2.376 41 T CB -1.426 67.445 68.868 0.004 0.000 2.832 41 T HN 0.221 8.391 8.240 0.027 0.085 0.739 42 E N 0.791 120.984 120.200 -0.011 0.000 2.042 42 E HA -0.327 4.004 4.350 -0.031 0.000 0.189 42 E C 1.451 178.036 176.600 -0.025 0.000 0.974 42 E CA 2.788 59.175 56.400 -0.022 0.000 0.806 42 E CB 0.115 29.806 29.700 -0.015 0.000 0.769 42 E HN 0.166 8.470 8.360 -0.005 0.053 0.451 43 D N -0.652 119.741 120.400 -0.011 0.000 2.157 43 D HA -0.502 4.132 4.640 -0.010 0.000 0.191 43 D C 1.872 178.162 176.300 -0.017 0.000 1.004 43 D CA 4.249 58.245 54.000 -0.007 0.000 0.854 43 D CB -0.458 40.347 40.800 0.008 0.000 0.936 43 D HN -0.464 7.903 8.370 -0.005 0.000 0.446 44 R N 0.457 120.951 120.500 -0.011 0.000 2.112 44 R HA -0.510 3.904 4.340 0.009 -0.069 0.242 44 R C 1.662 177.855 176.300 -0.178 0.000 1.137 44 R CA 3.777 59.851 56.100 -0.044 0.000 0.944 44 R CB -0.908 29.394 30.300 0.003 0.000 0.857 44 R HN 0.320 8.593 8.270 0.004 0.000 0.435 45 Q N -1.341 118.375 119.800 -0.140 0.000 2.096 45 Q HA -0.282 3.910 4.340 -0.245 0.000 0.204 45 Q C 2.737 178.652 176.000 -0.142 0.000 0.982 45 Q CA 3.111 58.816 55.803 -0.164 0.000 0.850 45 Q CB -0.529 28.150 28.738 -0.098 0.000 0.901 45 Q HN -0.148 7.990 8.270 -0.086 0.080 0.422 46 I N -0.650 119.867 120.570 -0.088 0.000 2.163 46 I HA -0.488 3.647 4.170 -0.059 0.000 0.243 46 I C 1.950 178.026 176.117 -0.068 0.000 1.085 46 I CA 2.207 63.470 61.300 -0.062 0.000 1.347 46 I CB -1.589 36.391 38.000 -0.034 0.000 1.044 46 I HN 0.351 8.519 8.210 -0.070 0.000 0.408 47 A N 0.272 123.052 122.820 -0.068 0.000 1.865 47 A HA -0.378 3.939 4.320 -0.005 0.000 0.217 47 A C 2.136 179.663 177.584 -0.094 0.000 1.191 47 A CA 3.545 55.559 52.037 -0.037 0.000 0.623 47 A CB -1.038 17.983 19.000 0.036 0.000 0.826 47 A HN 0.156 8.268 8.150 -0.063 0.000 0.444 48 c N -1.590 116.829 118.600 -0.301 0.000 2.393 48 c HA -0.472 3.922 4.570 -0.294 0.000 0.276 48 c C 2.145 176.152 174.090 -0.138 0.000 1.215 48 c CA 4.759 60.871 56.329 -0.361 0.000 1.743 48 c CB -2.319 39.855 42.510 -0.560 0.000 2.044 48 c HN 0.491 8.480 8.230 -0.402 0.000 0.464 49 T N 1.027 115.509 114.554 -0.119 0.000 2.788 49 T HA -0.440 3.876 4.350 -0.056 0.000 0.268 49 T C 1.265 175.945 174.700 -0.034 0.000 1.044 49 T CA 5.132 67.194 62.100 -0.063 0.000 1.139 49 T CB -0.167 68.668 68.868 -0.054 0.000 0.867 49 T HN 0.099 8.253 8.240 -0.144 0.000 0.454 50 c N 2.373 120.955 118.600 -0.030 0.000 2.429 50 c HA -0.306 4.259 4.570 -0.008 0.000 0.277 50 c C 2.211 176.306 174.090 0.007 0.000 1.262 50 c CA 3.209 59.534 56.329 -0.008 0.000 1.733 50 c CB -1.985 40.525 42.510 -0.001 0.000 2.010 50 c HN 0.237 8.373 8.230 -0.044 0.067 0.483 51 L N 1.073 122.307 121.223 0.019 0.000 2.005 51 L HA -0.488 3.878 4.340 0.044 0.000 0.207 51 L C 1.991 178.880 176.870 0.033 0.000 1.072 51 L CA 3.421 58.287 54.840 0.045 0.000 0.744 51 L CB -0.582 41.533 42.059 0.094 0.000 0.895 51 L HN 0.610 8.661 8.230 0.008 0.184 0.433 52 K N -0.337 120.076 120.400 0.023 0.000 2.059 52 K HA -0.538 3.796 4.320 0.024 0.000 0.212 52 K C 2.282 178.887 176.600 0.008 0.000 1.050 52 K CA 3.884 60.180 56.287 0.015 0.000 0.927 52 K CB -0.260 32.240 32.500 0.001 0.000 0.714 52 K HN 0.440 8.699 8.250 0.014 0.000 0.447 53 S N -0.113 115.588 115.700 0.002 0.000 2.368 53 S HA -0.351 4.118 4.470 -0.001 0.000 0.225 53 S C 2.039 176.642 174.600 0.006 0.000 1.030 53 S CA 3.605 61.806 58.200 0.001 0.000 0.999 53 S CB -0.549 62.650 63.200 -0.002 0.000 0.844 53 S HN 0.035 8.167 8.310 -0.001 0.178 0.459 54 A N 1.789 124.615 122.820 0.011 0.000 1.873 54 A HA -0.431 3.895 4.320 0.011 0.000 0.218 54 A C 1.542 179.132 177.584 0.010 0.000 1.193 54 A CA 3.118 55.163 52.037 0.014 0.000 0.629 54 A CB -0.912 18.102 19.000 0.023 0.000 0.826 54 A HN 0.234 8.195 8.150 0.013 0.196 0.447 55 A N -2.002 120.825 122.820 0.011 0.000 1.873 55 A HA -0.348 3.970 4.320 -0.003 0.000 0.218 55 A C 2.765 180.348 177.584 -0.002 0.000 1.193 55 A CA 2.852 54.891 52.037 0.002 0.000 0.629 55 A CB -0.643 18.359 19.000 0.004 0.000 0.826 55 A HN 0.455 8.513 8.150 0.018 0.103 0.447 56 G N -2.352 106.448 108.800 -0.000 0.000 2.450 56 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.220 56 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.220 56 G C 0.395 175.293 174.900 -0.002 0.000 1.130 56 G CA 1.383 46.482 45.100 -0.002 0.000 0.760 56 G HN -0.115 8.177 8.290 0.003 0.000 0.557 57 A N 0.513 123.333 122.820 -0.000 0.000 1.930 57 A HA -0.055 4.264 4.320 -0.000 0.000 0.217 57 A C 0.667 178.251 177.584 -0.001 0.000 1.175 57 A CA 1.091 53.128 52.037 0.000 0.000 0.627 57 A CB 0.063 19.065 19.000 0.003 0.000 0.815 57 A HN -0.183 7.749 8.150 0.002 0.219 0.443 58 I N -1.273 119.296 120.570 -0.003 0.000 2.710 58 I HA -0.148 4.020 4.170 -0.002 0.000 0.286 58 I C 1.225 177.337 176.117 -0.009 0.000 1.181 58 I CA -0.903 60.394 61.300 -0.006 0.000 1.430 58 I CB -0.396 37.598 38.000 -0.010 0.000 1.367 58 I HN -0.574 7.541 8.210 -0.002 0.093 0.577 59 S N 7.919 123.614 115.700 -0.008 0.000 2.326 59 S HA -0.110 4.355 4.470 -0.008 0.000 0.211 59 S C 1.371 175.964 174.600 -0.013 0.000 1.031 59 S CA 1.698 59.893 58.200 -0.008 0.000 0.985 59 S CB 0.084 63.281 63.200 -0.006 0.000 0.961 59 S HN 0.058 8.365 8.310 -0.006 0.000 0.436 60 G N 2.165 110.956 108.800 -0.015 0.000 3.353 60 G HA2 0.039 3.988 3.960 -0.018 0.000 0.247 60 G HA3 0.039 3.988 3.960 -0.018 0.000 0.247 60 G C -1.599 173.282 174.900 -0.031 0.000 1.025 60 G CA -0.962 44.127 45.100 -0.020 0.000 1.863 60 G HN 0.257 8.540 8.290 -0.012 0.000 0.635 61 I N 2.202 122.753 120.570 -0.032 0.000 2.556 61 I HA -0.274 3.974 4.170 -0.057 -0.112 0.284 61 I C -1.537 174.545 176.117 -0.058 0.000 1.114 61 I CA 0.072 61.344 61.300 -0.047 0.000 1.418 61 I CB 0.601 38.579 38.000 -0.036 0.000 1.394 61 I HN -0.325 7.790 8.210 -0.025 0.080 0.552 62 N N 9.583 128.228 118.700 -0.091 0.000 2.437 62 N HA 0.163 4.863 4.740 -0.067 0.000 0.243 62 N C 0.476 175.932 175.510 -0.090 0.000 1.041 62 N CA -0.901 52.093 53.050 -0.094 0.000 0.940 62 N CB 0.545 38.955 38.487 -0.129 0.000 1.133 62 N HN 0.337 8.645 8.380 -0.120 0.000 0.506 63 L N 6.229 127.418 121.223 -0.057 0.000 2.046 63 L HA -0.265 4.050 4.340 -0.041 0.000 0.208 63 L C 1.543 178.386 176.870 -0.044 0.000 1.077 63 L CA 3.063 57.878 54.840 -0.042 0.000 0.747 63 L CB -0.301 41.743 42.059 -0.025 0.000 0.896 63 L HN 0.555 8.758 8.230 -0.046 0.000 0.432 64 G N -1.508 107.265 108.800 -0.045 0.000 2.440 64 G HA2 -0.392 3.555 3.960 -0.021 0.000 0.218 64 G HA3 -0.392 3.550 3.960 -0.031 0.000 0.218 64 G C 1.088 175.957 174.900 -0.051 0.000 1.154 64 G CA 2.120 47.199 45.100 -0.036 0.000 0.767 64 G HN -0.065 8.257 8.290 -0.044 -0.058 0.552 65 K N 2.199 122.534 120.400 -0.110 0.000 2.097 65 K HA -0.339 3.934 4.320 -0.079 0.000 0.205 65 K C 2.236 178.744 176.600 -0.154 0.000 1.050 65 K CA 2.616 58.792 56.287 -0.184 0.000 0.938 65 K CB 0.010 32.224 32.500 -0.477 0.000 0.718 65 K HN -0.186 8.321 8.250 -0.122 -0.330 0.442 66 A N -0.503 122.237 122.820 -0.134 0.000 1.851 66 A HA -0.423 3.869 4.320 -0.047 0.000 0.216 66 A C 2.312 179.892 177.584 -0.006 0.000 1.195 66 A CA 3.121 55.124 52.037 -0.057 0.000 0.622 66 A CB -0.833 18.144 19.000 -0.039 0.000 0.831 66 A HN 0.097 8.160 8.150 -0.145 0.000 0.444 67 A N -1.538 121.278 122.820 -0.007 0.000 1.972 67 A HA -0.238 4.216 4.320 0.021 -0.121 0.219 67 A C 2.209 179.801 177.584 0.013 0.000 1.169 67 A CA 2.393 54.435 52.037 0.009 0.000 0.635 67 A CB -0.182 18.822 19.000 0.006 0.000 0.810 67 A HN 0.454 8.482 8.150 -0.022 0.109 0.446 68 G N -3.063 105.748 108.800 0.017 0.000 2.985 68 G HA2 0.002 3.976 3.960 0.024 0.000 0.209 68 G HA3 0.002 3.987 3.960 0.042 0.000 0.209 68 G C 0.386 175.335 174.900 0.082 0.000 1.165 68 G CA 0.154 45.277 45.100 0.038 0.000 0.776 68 G HN 0.305 8.407 8.290 0.003 0.190 0.541 69 L N 2.926 124.215 121.223 0.110 0.000 1.997 69 L HA -0.129 4.423 4.340 0.353 0.000 0.216 69 L C -1.188 175.735 176.870 0.087 0.000 1.074 69 L CA 4.129 59.084 54.840 0.192 0.000 0.763 69 L CB -2.139 40.036 42.059 0.194 0.000 0.890 69 L HN 0.135 8.229 8.230 0.068 0.177 0.434 70 P HA -0.152 4.255 4.420 -0.022 0.000 0.221 70 P C 1.570 178.858 177.300 -0.021 0.000 1.150 70 P CA 2.712 65.797 63.100 -0.026 0.000 0.800 70 P CB -0.911 30.733 31.700 -0.093 0.000 0.787 71 S N -3.669 112.028 115.700 -0.004 0.000 2.383 71 S HA -0.289 4.171 4.470 -0.017 0.000 0.227 71 S C 2.104 176.707 174.600 0.005 0.000 1.026 71 S CA 3.009 61.207 58.200 -0.003 0.000 0.981 71 S CB -0.331 62.874 63.200 0.007 0.000 0.818 71 S HN 0.045 8.261 8.310 0.007 0.098 0.472 72 T N 4.557 119.128 114.554 0.028 0.000 2.737 72 T HA -0.205 4.148 4.350 0.005 0.000 0.265 72 T C 1.605 176.286 174.700 -0.032 0.000 1.038 72 T CA 3.777 65.883 62.100 0.009 0.000 1.144 72 T CB 0.253 69.142 68.868 0.036 0.000 0.866 72 T HN -0.144 8.030 8.240 0.056 0.100 0.434 73 c N 3.385 121.967 118.600 -0.030 0.000 2.484 73 c HA 0.058 4.596 4.570 -0.054 0.000 0.494 73 c C 0.085 174.155 174.090 -0.032 0.000 1.052 73 c CA -1.251 55.053 56.329 -0.042 0.000 1.307 73 c CB -2.827 39.659 42.510 -0.040 0.000 1.464 73 c HN 0.185 8.306 8.230 -0.002 0.108 0.564 74 G N 3.672 112.453 108.800 -0.030 0.000 2.420 74 G HA2 -0.239 3.780 3.960 -0.031 0.000 0.273 74 G HA3 -0.239 3.705 3.960 -0.027 0.000 0.273 74 G C -1.157 173.722 174.900 -0.035 0.000 0.671 74 G CA 1.385 46.467 45.100 -0.031 0.000 1.054 74 G HN -0.215 8.014 8.290 -0.030 0.043 0.295 75 V N -1.025 118.861 119.914 -0.046 0.000 3.049 75 V HA 0.344 4.442 4.120 -0.037 0.000 0.309 75 V C -0.890 175.164 176.094 -0.066 0.000 1.148 75 V CA -2.828 59.442 62.300 -0.050 0.000 0.990 75 V CB 3.389 35.180 31.823 -0.053 0.000 1.039 75 V HN -0.715 7.442 8.190 -0.054 0.000 0.430 76 N N 4.644 123.313 118.700 -0.052 0.000 3.303 76 N HA 0.182 4.889 4.740 -0.056 0.000 0.304 76 N C -1.191 174.276 175.510 -0.071 0.000 1.302 76 N CA -0.463 52.556 53.050 -0.051 0.000 1.213 76 N CB -1.192 37.280 38.487 -0.024 0.000 1.481 76 N HN 0.327 8.685 8.380 -0.037 0.000 0.546 77 I N -2.800 117.676 120.570 -0.158 0.000 2.336 77 I HA 0.558 4.662 4.170 -0.111 0.000 0.292 77 I C -1.317 174.634 176.117 -0.276 0.000 0.991 77 I CA -3.531 57.601 61.300 -0.280 0.000 1.227 77 I CB 0.760 38.349 38.000 -0.685 0.000 1.366 77 I HN -0.628 7.425 8.210 -0.171 0.055 0.466 78 P HA 0.117 4.519 4.420 -0.031 0.000 0.212 78 P C -2.079 175.306 177.300 0.142 0.000 1.816 78 P CA -0.820 62.292 63.100 0.019 0.000 0.944 78 P CB -1.882 29.865 31.700 0.080 0.000 1.896 79 Y N -5.571 114.733 120.300 0.007 0.000 2.620 79 Y HA 0.194 4.748 4.550 0.006 0.000 0.331 79 Y C -1.951 173.954 175.900 0.009 0.000 1.173 79 Y CA -2.169 55.935 58.100 0.007 0.000 1.076 79 Y CB 0.609 39.073 38.460 0.006 0.000 1.336 79 Y HN -0.539 7.385 8.280 -0.470 0.075 0.459 80 K N 0.413 120.887 120.400 0.123 0.000 2.110 80 K HA 0.146 4.432 4.320 -0.056 0.000 0.263 80 K C -0.979 175.705 176.600 0.140 0.000 0.975 80 K CA -1.403 54.911 56.287 0.046 0.000 0.895 80 K CB 1.745 34.264 32.500 0.033 0.000 1.060 80 K HN -0.016 8.350 8.250 0.194 0.000 0.448 81 I N 4.160 124.780 120.570 0.084 0.000 2.224 81 I HA 0.005 4.305 4.170 0.217 0.000 0.293 81 I C -1.284 174.880 176.117 0.079 0.000 1.155 81 I CA -0.028 61.348 61.300 0.126 0.000 1.297 81 I CB -1.938 36.120 38.000 0.096 0.000 1.487 81 I HN 0.389 8.617 8.210 0.029 0.000 0.564 82 S N 4.517 120.264 115.700 0.078 0.000 2.533 82 S HA 0.392 4.878 4.470 0.028 0.000 0.271 82 S C -2.234 172.386 174.600 0.033 0.000 1.143 82 S CA -2.684 55.540 58.200 0.041 0.000 0.891 82 S CB 1.609 64.829 63.200 0.032 0.000 1.105 82 S HN -0.485 7.889 8.310 0.107 0.000 0.468 83 P HA 0.235 4.662 4.420 0.012 0.000 0.231 83 P C -1.607 175.698 177.300 0.009 0.000 1.811 83 P CA 0.015 63.121 63.100 0.011 0.000 1.051 83 P CB -1.228 30.475 31.700 0.005 0.000 1.951 84 S N 1.782 117.491 115.700 0.014 0.000 4.257 84 S HA 0.064 4.537 4.470 0.007 0.000 0.208 84 S C 0.091 174.699 174.600 0.014 0.000 1.152 84 S CA 0.692 58.899 58.200 0.011 0.000 1.110 84 S CB 1.374 64.581 63.200 0.011 0.000 1.434 84 S HN 0.384 8.657 8.310 0.021 0.050 0.509 85 T N 6.035 120.604 114.554 0.025 0.000 2.933 85 T HA -0.164 4.201 4.350 0.024 0.000 0.306 85 T C -0.786 173.923 174.700 0.014 0.000 1.045 85 T CA 1.658 63.776 62.100 0.029 0.000 1.143 85 T CB 0.804 69.706 68.868 0.058 0.000 1.003 85 T HN -0.235 8.024 8.240 0.032 0.000 0.540 86 D N 4.418 124.822 120.400 0.006 0.000 2.304 86 D HA 0.052 4.682 4.640 -0.017 0.000 0.247 86 D C -0.991 175.296 176.300 -0.022 0.000 1.089 86 D CA -0.177 53.817 54.000 -0.010 0.000 0.910 86 D CB 1.798 42.593 40.800 -0.009 0.000 1.199 86 D HN 0.038 8.414 8.370 0.010 0.000 0.426 87 c N 3.998 122.565 118.600 -0.055 0.000 2.800 87 c HA 0.103 4.631 4.570 -0.070 0.000 0.379 87 c C 1.415 175.462 174.090 -0.071 0.000 1.304 87 c CA -0.218 56.057 56.329 -0.091 0.000 1.960 87 c CB 0.316 42.705 42.510 -0.201 0.000 2.599 87 c HN 0.517 8.713 8.230 -0.057 0.000 0.578 88 S N 3.320 118.986 115.700 -0.056 0.000 2.392 88 S HA -0.317 4.304 4.470 -0.050 -0.180 0.232 88 S C 1.162 175.744 174.600 -0.029 0.000 1.041 88 S CA 3.136 61.310 58.200 -0.042 0.000 1.026 88 S CB -0.614 62.567 63.200 -0.032 0.000 0.845 88 S HN -0.232 8.166 8.310 -0.054 -0.121 0.465 89 K N -0.185 120.203 120.400 -0.021 0.000 2.469 89 K HA 0.107 4.421 4.320 -0.011 0.000 0.201 89 K C -0.387 176.209 176.600 -0.007 0.000 1.028 89 K CA -1.792 54.489 56.287 -0.011 0.000 1.170 89 K CB -0.705 31.791 32.500 -0.006 0.000 0.874 89 K HN -0.108 8.504 8.250 -0.022 -0.376 0.507 90 V N 2.640 122.547 119.914 -0.011 0.000 2.455 90 V HA -0.194 3.934 4.120 0.013 0.000 0.273 90 V C -0.891 175.206 176.094 0.005 0.000 1.045 90 V CA 0.429 62.731 62.300 0.003 0.000 0.976 90 V CB 0.145 31.973 31.823 0.007 0.000 0.993 90 V HN 0.344 8.357 8.190 -0.025 0.162 0.475 91 Q N 0.000 119.807 119.800 0.012 0.000 2.315 91 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 91 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 91 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 91 Q HN 0.000 8.279 8.270 0.015 0.000 0.481