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 2a1e_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 4.438 4.420 0.031 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 Q N 1.092 120.898 119.800 0.011 0.000 2.333 2 Q HA 0.273 4.611 4.340 -0.003 0.000 0.265 2 Q C -0.869 175.137 176.000 0.011 0.000 0.989 2 Q CA -0.266 55.541 55.803 0.007 0.000 0.842 2 Q CB 0.968 29.714 28.738 0.013 0.000 1.262 2 Q HN 0.091 8.372 8.270 0.019 0.000 0.451 3 I N 7.455 128.024 120.570 -0.002 0.000 2.330 3 I HA 0.168 4.347 4.170 0.014 0.000 0.289 3 I C -0.026 176.078 176.117 -0.023 0.000 1.001 3 I CA -0.545 60.754 61.300 -0.002 0.000 1.193 3 I CB 0.094 38.088 38.000 -0.010 0.000 1.345 3 I HN 0.247 8.450 8.210 -0.010 0.000 0.461 4 T N 5.291 119.839 114.554 -0.009 0.000 2.788 4 T HA 0.053 4.323 4.350 -0.134 0.000 0.287 4 T C -0.746 173.878 174.700 -0.126 0.000 1.007 4 T CA -1.072 60.977 62.100 -0.086 0.000 1.005 4 T CB 1.350 70.207 68.868 -0.018 0.000 1.012 4 T HN 0.167 8.424 8.240 0.029 0.000 0.530 5 L N -1.443 119.588 121.223 -0.319 0.000 3.066 5 L HA 0.359 4.627 4.340 -0.121 0.000 0.265 5 L C 0.546 177.289 176.870 -0.212 0.000 1.232 5 L CA -0.750 53.948 54.840 -0.236 0.000 1.031 5 L CB 0.167 42.082 42.059 -0.240 0.000 1.379 5 L HN 0.052 7.964 8.230 -0.530 0.000 0.563 6 W N -0.587 120.708 121.300 -0.009 0.000 2.374 6 W HA -0.242 4.411 4.660 -0.012 0.000 0.288 6 W C 0.329 176.842 176.519 -0.010 0.000 1.218 6 W CA 0.614 57.953 57.345 -0.009 0.000 1.245 6 W CB 0.005 29.462 29.460 -0.006 0.000 1.126 6 W HN -0.224 7.732 8.180 -0.257 0.069 0.545 7 K N -2.244 118.275 120.400 0.198 0.000 2.352 7 K HA 0.363 4.746 4.320 0.106 0.000 0.240 7 K C -1.215 175.417 176.600 0.052 0.000 1.017 7 K CA -1.550 54.804 56.287 0.112 0.000 0.851 7 K CB 2.063 34.624 32.500 0.102 0.000 1.261 7 K HN -0.800 7.533 8.250 0.183 0.027 0.451 8 R N 0.088 120.608 120.500 0.034 0.000 2.570 8 R HA -0.051 4.291 4.340 0.003 0.000 0.277 8 R C -1.043 175.263 176.300 0.011 0.000 1.039 8 R CA -0.927 55.180 56.100 0.013 0.000 1.065 8 R CB -0.500 29.805 30.300 0.010 0.000 0.964 8 R HN 0.372 8.665 8.270 0.038 0.000 0.428 9 P HA 0.128 4.551 4.420 0.004 0.000 0.237 9 P C -2.236 175.063 177.300 -0.001 0.000 1.788 9 P CA -0.499 62.600 63.100 -0.003 0.000 1.061 9 P CB -0.861 30.829 31.700 -0.016 0.000 1.967 10 L N 3.660 124.886 121.223 0.006 0.000 2.292 10 L HA 0.624 5.172 4.340 0.002 -0.206 0.284 10 L C -0.009 176.866 176.870 0.009 0.000 1.065 10 L CA -0.654 54.189 54.840 0.006 0.000 0.806 10 L CB 1.355 43.419 42.059 0.008 0.000 1.175 10 L HN -0.238 7.945 8.230 0.011 0.053 0.431 11 V N -1.214 118.704 119.914 0.008 0.000 3.130 11 V HA 0.586 4.715 4.120 0.015 0.000 0.310 11 V C -1.641 174.461 176.094 0.012 0.000 1.158 11 V CA -2.850 59.457 62.300 0.012 0.000 1.029 11 V CB 3.959 35.791 31.823 0.014 0.000 1.057 11 V HN 0.851 9.045 8.190 0.005 0.000 0.436 12 T N 4.171 118.734 114.554 0.015 0.000 2.817 12 T HA 0.594 5.126 4.350 0.008 -0.177 0.293 12 T C -0.016 174.693 174.700 0.016 0.000 0.964 12 T CA 1.038 63.146 62.100 0.013 0.000 1.085 12 T CB 0.041 68.917 68.868 0.013 0.000 0.921 12 T HN 0.046 8.298 8.240 0.019 0.000 0.502 13 I N -0.052 120.524 120.570 0.010 0.000 2.957 13 I HA 1.083 5.440 4.170 0.017 -0.176 0.310 13 I C -2.238 173.881 176.117 0.004 0.000 1.063 13 I CA -2.836 58.470 61.300 0.010 0.000 1.033 13 I CB 4.126 42.130 38.000 0.007 0.000 1.230 13 I HN 0.984 9.197 8.210 0.006 0.000 0.447 14 K N 2.701 123.103 120.400 0.003 0.000 2.463 14 K HA 0.760 5.292 4.320 -0.007 -0.216 0.255 14 K C -2.113 174.482 176.600 -0.008 0.000 0.942 14 K CA -1.514 54.771 56.287 -0.004 0.000 0.814 14 K CB 3.546 36.044 32.500 -0.003 0.000 1.122 14 K HN 0.442 8.697 8.250 0.008 0.000 0.425 15 I N 5.799 126.359 120.570 -0.017 0.000 2.607 15 I HA 0.448 4.605 4.170 -0.022 0.000 0.290 15 I C -0.876 175.218 176.117 -0.039 0.000 1.129 15 I CA -1.327 59.957 61.300 -0.027 0.000 1.042 15 I CB 3.612 41.593 38.000 -0.031 0.000 1.242 15 I HN 0.572 8.771 8.210 -0.019 0.000 0.421 16 G N 8.526 117.300 108.800 -0.044 0.000 2.283 16 G HA2 -0.445 3.484 3.960 -0.053 0.000 0.280 16 G HA3 -0.445 3.474 3.960 -0.070 0.000 0.280 16 G C 0.163 175.040 174.900 -0.038 0.000 1.029 16 G CA 0.959 46.027 45.100 -0.053 0.000 0.840 16 G HN 1.061 9.328 8.290 -0.039 0.000 0.505 17 G N -3.006 105.778 108.800 -0.027 0.000 2.184 17 G HA2 -0.521 3.429 3.960 -0.017 0.000 0.264 17 G HA3 -0.521 3.427 3.960 -0.021 0.000 0.264 17 G C -0.436 174.452 174.900 -0.020 0.000 0.975 17 G CA 0.049 45.137 45.100 -0.021 0.000 0.642 17 G HN 0.295 8.549 8.290 -0.025 0.021 0.536 18 Q N -0.431 119.355 119.800 -0.023 0.000 2.337 18 Q HA 0.244 4.572 4.340 -0.019 0.000 0.266 18 Q C -1.012 174.978 176.000 -0.017 0.000 1.023 18 Q CA -1.677 54.114 55.803 -0.021 0.000 0.829 18 Q CB 2.648 31.369 28.738 -0.028 0.000 1.306 18 Q HN -0.198 7.869 8.270 -0.027 0.187 0.449 19 L N 3.720 124.936 121.223 -0.012 0.000 2.305 19 L HA 0.634 5.188 4.340 -0.007 -0.219 0.281 19 L C 0.383 177.248 176.870 -0.009 0.000 1.085 19 L CA -0.232 54.603 54.840 -0.008 0.000 0.813 19 L CB 0.573 42.629 42.059 -0.005 0.000 1.157 19 L HN 0.426 8.649 8.230 -0.012 0.000 0.436 20 K N 1.666 122.062 120.400 -0.007 0.000 2.509 20 K HA 0.376 4.691 4.320 -0.008 0.000 0.266 20 K C -2.099 174.499 176.600 -0.003 0.000 0.987 20 K CA -1.905 54.377 56.287 -0.008 0.000 0.868 20 K CB 4.576 37.069 32.500 -0.012 0.000 1.421 20 K HN 0.403 8.650 8.250 -0.006 0.000 0.444 21 E N 1.286 121.484 120.200 -0.003 0.000 2.216 21 E HA 0.629 5.160 4.350 0.002 -0.179 0.279 21 E C -1.737 174.862 176.600 -0.002 0.000 0.997 21 E CA -1.126 55.274 56.400 -0.000 0.000 0.817 21 E CB 1.919 31.619 29.700 0.000 0.000 1.096 21 E HN 0.353 8.710 8.360 -0.005 0.000 0.393 22 A N 4.635 127.455 122.820 -0.000 0.000 2.556 22 A HA 0.427 4.858 4.320 -0.004 -0.113 0.294 22 A C -2.948 174.635 177.584 -0.002 0.000 1.091 22 A CA -1.404 50.632 52.037 -0.002 0.000 0.704 22 A CB 4.035 23.033 19.000 -0.002 0.000 1.300 22 A HN 0.862 9.013 8.150 0.002 0.000 0.406 23 L N 1.432 122.652 121.223 -0.005 0.000 2.265 23 L HA 0.390 4.872 4.340 -0.006 -0.145 0.288 23 L C -1.306 175.558 176.870 -0.010 0.000 1.058 23 L CA -1.472 53.363 54.840 -0.007 0.000 0.809 23 L CB 2.245 44.299 42.059 -0.009 0.000 1.179 23 L HN 0.338 8.564 8.230 -0.006 0.000 0.429 24 L N 7.488 128.704 121.223 -0.012 0.000 2.385 24 L HA 0.066 4.397 4.340 -0.015 0.000 0.281 24 L C -0.695 176.164 176.870 -0.019 0.000 1.106 24 L CA 0.295 55.125 54.840 -0.016 0.000 0.856 24 L CB -0.664 41.383 42.059 -0.021 0.000 1.186 24 L HN 0.399 8.622 8.230 -0.011 0.000 0.453 25 D N 5.480 125.869 120.400 -0.018 0.000 2.446 25 D HA 0.293 4.919 4.640 -0.023 0.000 0.251 25 D C 0.752 177.041 176.300 -0.019 0.000 1.137 25 D CA -1.508 52.480 54.000 -0.020 0.000 0.890 25 D CB 1.332 42.121 40.800 -0.018 0.000 1.071 25 D HN 0.147 8.508 8.370 -0.016 0.000 0.528 26 T N 3.732 118.274 114.554 -0.021 0.000 3.007 26 T HA -0.195 4.147 4.350 -0.013 0.000 0.270 26 T C 0.857 175.547 174.700 -0.016 0.000 1.107 26 T CA 2.071 64.161 62.100 -0.016 0.000 1.118 26 T CB -0.211 68.648 68.868 -0.015 0.000 0.889 26 T HN 0.462 8.688 8.240 -0.024 0.000 0.506 27 G N 0.096 108.883 108.800 -0.022 0.000 2.813 27 G HA2 -0.007 3.940 3.960 -0.020 0.000 0.209 27 G HA3 -0.007 3.936 3.960 -0.028 0.000 0.209 27 G C -1.274 173.613 174.900 -0.022 0.000 1.150 27 G CA -0.269 44.817 45.100 -0.023 0.000 0.785 27 G HN -0.529 7.894 8.290 -0.024 -0.149 0.535 28 A N 0.987 123.796 122.820 -0.018 0.000 2.289 28 A HA 0.099 4.406 4.320 -0.021 0.000 0.298 28 A C -1.020 176.559 177.584 -0.008 0.000 1.208 28 A CA -1.207 50.821 52.037 -0.016 0.000 0.845 28 A CB 1.296 20.287 19.000 -0.015 0.000 1.125 28 A HN -0.685 7.358 8.150 -0.017 0.096 0.517 29 D N 3.174 123.571 120.400 -0.005 0.000 2.178 29 D HA -0.192 4.450 4.640 0.004 0.000 0.202 29 D C -0.373 175.933 176.300 0.010 0.000 0.974 29 D CA 2.429 56.431 54.000 0.004 0.000 0.841 29 D CB 0.286 41.091 40.800 0.009 0.000 0.953 29 D HN 0.538 8.902 8.370 -0.009 0.000 0.478 30 D N -4.061 116.346 120.400 0.010 0.000 2.423 30 D HA 0.190 4.843 4.640 0.022 0.000 0.235 30 D C -0.375 175.934 176.300 0.014 0.000 1.011 30 D CA -0.965 53.046 54.000 0.018 0.000 0.963 30 D CB 2.765 43.580 40.800 0.026 0.000 1.349 30 D HN -0.533 7.805 8.370 0.005 0.035 0.508 31 T N 2.690 117.257 114.554 0.022 0.000 2.767 31 T HA 0.301 4.795 4.350 0.011 -0.137 0.284 31 T C -1.754 172.960 174.700 0.023 0.000 0.973 31 T CA 0.378 62.489 62.100 0.019 0.000 0.996 31 T CB 1.041 69.922 68.868 0.021 0.000 0.927 31 T HN 0.520 8.777 8.240 0.029 0.000 0.456 32 V N 8.544 128.467 119.914 0.014 0.000 2.569 32 V HA 0.741 5.092 4.120 0.025 -0.217 0.301 32 V C -3.048 173.049 176.094 0.005 0.000 1.044 32 V CA -2.665 59.644 62.300 0.015 0.000 0.874 32 V CB 2.812 34.641 31.823 0.010 0.000 1.002 32 V HN 0.476 8.671 8.190 0.008 0.000 0.424 33 I N 8.178 128.750 120.570 0.003 0.000 2.603 33 I HA 0.487 4.781 4.170 -0.010 -0.130 0.300 33 I C -0.541 175.567 176.117 -0.016 0.000 1.017 33 I CA -3.264 58.030 61.300 -0.010 0.000 1.098 33 I CB 3.033 41.022 38.000 -0.019 0.000 1.279 33 I HN 1.037 9.253 8.210 0.011 0.000 0.437 34 E N 4.757 124.945 120.200 -0.020 0.000 2.442 34 E HA -0.076 4.478 4.350 -0.021 -0.216 0.260 34 E C -0.523 176.056 176.600 -0.035 0.000 1.148 34 E CA -0.154 56.232 56.400 -0.024 0.000 0.976 34 E CB 0.498 30.185 29.700 -0.021 0.000 0.967 34 E HN 0.130 8.841 8.360 -0.018 -0.362 0.454 35 E N 0.107 120.284 120.200 -0.038 0.000 2.529 35 E HA -0.173 4.142 4.350 -0.059 0.000 0.259 35 E C -0.841 175.724 176.600 -0.058 0.000 0.966 35 E CA 1.726 58.095 56.400 -0.051 0.000 0.937 35 E CB -0.146 29.526 29.700 -0.048 0.000 0.923 35 E HN 0.208 8.549 8.360 -0.032 0.000 0.468 36 M N -1.431 118.120 119.600 -0.081 0.000 2.732 36 M HA 0.285 4.720 4.480 -0.074 0.000 0.272 36 M C -2.006 174.213 176.300 -0.135 0.000 1.203 36 M CA -0.816 54.429 55.300 -0.093 0.000 0.841 36 M CB 3.349 35.894 32.600 -0.092 0.000 1.685 36 M HN -0.353 7.882 8.290 -0.091 0.000 0.492 37 S N 0.600 116.224 115.700 -0.127 0.000 2.537 37 S HA 0.131 4.505 4.470 -0.160 0.000 0.275 37 S C -0.930 173.525 174.600 -0.242 0.000 1.272 37 S CA -0.415 57.693 58.200 -0.154 0.000 1.050 37 S CB 0.482 63.633 63.200 -0.083 0.000 0.961 37 S HN 0.262 8.512 8.310 -0.100 0.000 0.496 38 L N 3.181 124.161 121.223 -0.405 0.000 2.376 38 L HA 0.421 4.584 4.340 -0.296 0.000 0.258 38 L C -2.246 174.456 176.870 -0.281 0.000 1.013 38 L CA -3.352 51.203 54.840 -0.475 0.000 0.822 38 L CB 2.513 43.998 42.059 -0.957 0.000 1.388 38 L HN 0.194 8.169 8.230 -0.426 0.000 0.413 39 P HA 0.145 4.605 4.420 0.066 0.000 0.279 39 P C -0.357 177.060 177.300 0.195 0.000 1.252 39 P CA -0.163 62.964 63.100 0.046 0.000 0.811 39 P CB 0.503 32.221 31.700 0.030 0.000 1.035 40 G N -0.398 108.538 108.800 0.227 0.000 2.685 40 G HA2 -0.355 3.701 3.960 0.160 0.000 0.387 40 G HA3 -0.355 3.742 3.960 0.228 0.000 0.387 40 G C -1.560 173.529 174.900 0.316 0.000 1.324 40 G CA -0.712 44.529 45.100 0.234 0.000 0.878 40 G HN -0.070 8.331 8.290 0.185 0.000 0.527 41 R N -0.630 119.972 120.500 0.170 0.000 2.560 41 R HA 0.252 4.620 4.340 0.047 0.000 0.270 41 R C -0.401 175.900 176.300 0.002 0.000 1.074 41 R CA -0.046 56.079 56.100 0.042 0.000 1.140 41 R CB 0.748 31.008 30.300 -0.067 0.000 1.073 41 R HN 0.154 8.501 8.270 0.128 0.000 0.527 42 W N -2.008 119.125 121.300 -0.279 0.000 3.032 42 W HA 0.974 5.519 4.660 -0.474 -0.169 0.341 42 W C -1.953 174.409 176.519 -0.261 0.000 1.202 42 W CA -2.505 54.545 57.345 -0.491 0.000 1.132 42 W CB 3.038 31.846 29.460 -1.087 0.000 1.465 42 W HN -0.152 7.666 8.180 -0.603 0.000 0.576 43 K N -2.639 117.786 120.400 0.042 0.000 2.502 43 K HA 0.565 4.739 4.320 -0.244 0.000 0.257 43 K C -2.676 174.065 176.600 0.236 0.000 0.938 43 K CA -3.076 53.200 56.287 -0.020 0.000 0.819 43 K CB 1.348 33.806 32.500 -0.070 0.000 1.333 43 K HN -0.099 8.219 8.250 0.113 0.000 0.434 44 P HA 0.569 5.346 4.420 0.291 -0.182 0.277 44 P C -0.767 176.604 177.300 0.117 0.000 1.240 44 P CA -0.898 62.342 63.100 0.234 0.000 0.798 44 P CB 0.916 32.748 31.700 0.220 0.000 0.979 45 K N 0.909 121.373 120.400 0.106 0.000 2.527 45 K HA 0.265 4.628 4.320 0.072 0.000 0.260 45 K C -1.941 174.715 176.600 0.093 0.000 0.937 45 K CA -0.764 55.573 56.287 0.084 0.000 0.826 45 K CB 3.628 36.177 32.500 0.081 0.000 1.359 45 K HN 0.298 8.617 8.250 0.115 0.000 0.434 46 M N 3.356 123.019 119.600 0.105 0.000 2.205 46 M HA 0.698 5.474 4.480 0.161 -0.199 0.344 46 M C -0.029 176.424 176.300 0.255 0.000 1.085 46 M CA -1.499 53.903 55.300 0.171 0.000 1.001 46 M CB 0.875 33.547 32.600 0.120 0.000 1.626 46 M HN 0.168 8.513 8.290 0.091 0.000 0.442 47 I N -1.743 118.969 120.570 0.237 0.000 2.562 47 I HA 0.526 4.792 4.170 0.160 0.000 0.301 47 I C -1.976 174.131 176.117 -0.017 0.000 1.003 47 I CA -2.146 59.237 61.300 0.138 0.000 1.127 47 I CB 2.746 40.775 38.000 0.048 0.000 1.304 47 I HN 0.584 8.916 8.210 0.203 0.000 0.446 48 G N 0.960 109.559 108.800 -0.334 0.000 2.537 48 G HA2 0.780 4.226 3.960 -1.135 0.000 0.308 48 G HA3 0.780 3.759 3.960 -1.633 0.000 0.308 48 G C -1.433 173.175 174.900 -0.486 0.000 1.237 48 G CA -1.537 42.979 45.100 -0.974 0.000 0.968 48 G HN 0.147 8.330 8.290 -0.178 0.000 0.481 49 G N -1.985 106.533 108.800 -0.470 0.000 2.393 49 G HA2 0.113 3.942 3.960 -0.218 0.000 0.264 49 G HA3 0.113 3.961 3.960 -0.188 0.000 0.264 49 G C -1.517 173.268 174.900 -0.191 0.000 1.221 49 G CA -0.239 44.713 45.100 -0.247 0.000 0.912 49 G HN -0.281 7.644 8.290 -0.609 0.000 0.483 50 I N 1.630 122.129 120.570 -0.117 0.000 2.752 50 I HA -0.177 3.948 4.170 -0.075 0.000 0.289 50 I C 1.114 177.187 176.117 -0.073 0.000 1.197 50 I CA 2.154 63.406 61.300 -0.080 0.000 1.432 50 I CB -1.283 36.684 38.000 -0.055 0.000 1.359 50 I HN 0.399 8.546 8.210 -0.105 0.000 0.571 51 G N 6.870 115.638 108.800 -0.052 0.000 2.176 51 G HA2 -0.309 3.643 3.960 -0.013 0.000 0.253 51 G HA3 -0.309 3.635 3.960 -0.026 0.000 0.253 51 G C -0.551 174.337 174.900 -0.020 0.000 0.979 51 G CA -0.547 44.536 45.100 -0.028 0.000 0.641 51 G HN 0.553 8.815 8.290 -0.046 0.000 0.530 52 G N -0.391 108.365 108.800 -0.072 0.000 2.384 52 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.200 52 G HA3 -0.235 3.784 3.960 0.099 0.000 0.200 52 G C -2.488 172.301 174.900 -0.185 0.000 1.205 52 G CA -0.493 44.594 45.100 -0.021 0.000 1.116 52 G HN -0.320 7.829 8.290 -0.125 0.067 0.547 53 F N 0.083 120.036 119.950 0.004 0.000 2.538 53 F HA 0.939 5.677 4.527 0.006 -0.208 0.325 53 F C 0.599 176.402 175.800 0.006 0.000 1.066 53 F CA -1.917 56.086 58.000 0.006 0.000 0.946 53 F CB 3.613 42.617 39.000 0.007 0.000 1.199 53 F HN -0.205 8.322 8.300 0.377 0.000 0.473 54 I N -3.237 117.441 120.570 0.179 0.000 2.785 54 I HA 0.561 4.800 4.170 0.115 0.000 0.302 54 I C -2.123 174.065 176.117 0.119 0.000 1.069 54 I CA -1.721 59.649 61.300 0.116 0.000 1.045 54 I CB 3.613 41.646 38.000 0.056 0.000 1.236 54 I HN 0.808 9.110 8.210 0.153 0.000 0.429 55 K N 3.803 124.253 120.400 0.082 0.000 2.201 55 K HA 0.684 5.239 4.320 0.085 -0.184 0.278 55 K C -0.309 176.318 176.600 0.044 0.000 1.027 55 K CA -0.578 55.751 56.287 0.070 0.000 0.909 55 K CB 1.276 33.810 32.500 0.057 0.000 1.062 55 K HN 0.141 8.433 8.250 0.070 0.000 0.465 56 V N 0.123 120.065 119.914 0.047 0.000 3.160 56 V HA 0.642 4.838 4.120 -0.008 -0.081 0.310 56 V C -2.015 174.089 176.094 0.016 0.000 1.181 56 V CA -3.306 59.006 62.300 0.020 0.000 1.047 56 V CB 3.689 35.534 31.823 0.037 0.000 1.068 56 V HN 0.749 8.979 8.190 0.066 0.000 0.441 57 R N -1.215 119.257 120.500 -0.048 0.000 2.346 57 R HA 0.312 4.809 4.340 0.065 -0.118 0.311 57 R C -1.191 175.113 176.300 0.005 0.000 0.983 57 R CA -1.411 54.637 56.100 -0.088 0.000 0.880 57 R CB 1.686 31.648 30.300 -0.563 0.000 1.100 57 R HN 0.553 8.789 8.270 -0.055 0.000 0.453 58 Q N 5.212 125.033 119.800 0.034 0.000 2.331 58 Q HA 0.174 4.576 4.340 0.104 0.000 0.257 58 Q C -1.895 174.072 176.000 -0.056 0.000 0.957 58 Q CA -0.727 55.104 55.803 0.047 0.000 0.923 58 Q CB 1.995 30.770 28.738 0.063 0.000 1.212 58 Q HN 0.470 8.807 8.270 0.112 0.000 0.443 59 Y N 6.555 126.928 120.300 0.122 0.000 2.377 59 Y HA 0.357 5.003 4.550 0.160 0.000 0.339 59 Y C -0.707 175.239 175.900 0.077 0.000 1.011 59 Y CA -1.041 57.130 58.100 0.118 0.000 1.093 59 Y CB 2.463 40.975 38.460 0.087 0.000 1.201 59 Y HN 0.411 8.881 8.280 0.315 0.000 0.455 60 D N 0.847 121.372 120.400 0.207 0.000 2.326 60 D HA 0.260 4.970 4.640 0.117 0.000 0.251 60 D C -0.367 176.004 176.300 0.118 0.000 1.023 60 D CA -0.999 53.079 54.000 0.130 0.000 0.966 60 D CB 1.977 42.827 40.800 0.084 0.000 1.156 60 D HN 0.357 8.852 8.370 0.210 0.000 0.494 61 Q N -3.580 116.269 119.800 0.082 0.000 2.451 61 Q HA -0.406 3.965 4.340 0.051 0.000 0.305 61 Q C -1.007 175.029 176.000 0.060 0.000 1.345 61 Q CA 0.998 56.838 55.803 0.062 0.000 0.854 61 Q CB -1.640 27.131 28.738 0.055 0.000 1.162 61 Q HN 0.471 8.785 8.270 0.074 0.000 0.440 62 I N -0.961 119.645 120.570 0.061 0.000 2.385 62 I HA 0.115 4.305 4.170 0.032 0.000 0.294 62 I C -0.645 175.487 176.117 0.026 0.000 0.988 62 I CA -2.564 58.760 61.300 0.039 0.000 1.265 62 I CB 0.700 38.722 38.000 0.037 0.000 1.388 62 I HN 0.014 8.253 8.210 0.068 0.012 0.480 63 I N 6.752 127.331 120.570 0.014 0.000 2.365 63 I HA 0.419 4.794 4.170 0.019 -0.194 0.291 63 I C -0.711 175.410 176.117 0.007 0.000 1.004 63 I CA -0.258 61.050 61.300 0.013 0.000 1.311 63 I CB 0.941 38.947 38.000 0.011 0.000 1.401 63 I HN 0.454 8.670 8.210 0.010 0.000 0.491 64 I N 6.262 126.840 120.570 0.013 0.000 2.498 64 I HA 0.494 4.829 4.170 0.004 -0.162 0.290 64 I C -1.668 174.461 176.117 0.021 0.000 1.032 64 I CA -1.641 59.666 61.300 0.011 0.000 1.073 64 I CB 3.517 41.523 38.000 0.011 0.000 1.251 64 I HN 0.519 8.740 8.210 0.018 0.000 0.426 65 E N 7.152 127.363 120.200 0.018 0.000 2.167 65 E HA 0.278 4.800 4.350 0.039 -0.148 0.284 65 E C -1.355 175.268 176.600 0.040 0.000 1.016 65 E CA -1.291 55.126 56.400 0.029 0.000 0.817 65 E CB 1.815 31.524 29.700 0.015 0.000 1.080 65 E HN 0.346 8.712 8.360 0.011 0.000 0.397 66 I N 6.722 127.332 120.570 0.068 0.000 2.359 66 I HA 0.164 4.361 4.170 0.045 0.000 0.284 66 I C -0.409 175.775 176.117 0.112 0.000 1.018 66 I CA -0.822 60.518 61.300 0.066 0.000 1.173 66 I CB 0.451 38.479 38.000 0.047 0.000 1.326 66 I HN 0.654 8.804 8.210 0.090 0.114 0.462 67 A N 8.604 131.474 122.820 0.083 0.000 2.704 67 A HA -0.362 4.001 4.320 0.071 0.000 0.299 67 A C -0.148 177.534 177.584 0.162 0.000 1.507 67 A CA 1.212 53.313 52.037 0.106 0.000 0.776 67 A CB -1.823 17.236 19.000 0.099 0.000 1.027 67 A HN 0.791 8.974 8.150 0.056 0.000 0.475 68 G N -4.854 103.998 108.800 0.087 0.000 2.195 68 G HA2 -0.402 3.705 3.960 -0.022 0.000 0.246 68 G HA3 -0.402 3.536 3.960 -0.037 0.000 0.246 68 G C -0.607 174.228 174.900 -0.110 0.000 0.984 68 G CA -0.131 44.962 45.100 -0.010 0.000 0.633 68 G HN 0.357 8.669 8.290 0.069 0.020 0.525 69 H N 2.860 121.931 119.070 0.002 0.000 2.541 69 H HA 0.195 4.752 4.556 0.002 0.000 0.316 69 H C -1.077 174.252 175.328 0.002 0.000 1.043 69 H CA -0.759 55.290 56.048 0.002 0.000 1.232 69 H CB 1.075 30.839 29.762 0.003 0.000 1.406 69 H HN -0.038 8.187 8.280 0.228 0.192 0.469 70 K N 6.141 126.582 120.400 0.068 0.000 2.218 70 K HA 0.226 4.734 4.320 0.046 -0.161 0.276 70 K C -1.173 175.462 176.600 0.058 0.000 1.022 70 K CA 0.162 56.477 56.287 0.048 0.000 0.946 70 K CB 1.214 33.725 32.500 0.019 0.000 1.000 70 K HN 0.527 8.795 8.250 0.031 0.000 0.468 71 A N 2.255 125.102 122.820 0.044 0.000 2.475 71 A HA 0.468 4.811 4.320 0.038 0.000 0.301 71 A C -2.904 174.698 177.584 0.029 0.000 1.059 71 A CA -1.147 50.913 52.037 0.038 0.000 0.710 71 A CB 3.750 22.771 19.000 0.036 0.000 1.288 71 A HN 0.346 8.519 8.150 0.039 0.000 0.408 72 I N 1.077 121.664 120.570 0.028 0.000 2.569 72 I HA 0.946 5.333 4.170 0.028 -0.201 0.296 72 I C -0.618 175.517 176.117 0.031 0.000 1.028 72 I CA -2.309 59.008 61.300 0.028 0.000 1.082 72 I CB 3.566 41.582 38.000 0.027 0.000 1.264 72 I HN 0.437 8.664 8.210 0.028 0.000 0.429 73 G N 6.139 114.961 108.800 0.036 0.000 2.325 73 G HA2 0.078 4.062 3.960 0.040 0.000 0.295 73 G HA3 0.078 4.060 3.960 0.036 0.000 0.295 73 G C -2.645 172.288 174.900 0.055 0.000 1.274 73 G CA 0.298 45.422 45.100 0.041 0.000 0.857 73 G HN 0.255 8.567 8.290 0.038 0.000 0.499 74 T N 3.135 117.724 114.554 0.058 0.000 2.851 74 T HA 0.290 4.875 4.350 0.098 -0.177 0.298 74 T C -0.487 174.261 174.700 0.080 0.000 0.977 74 T CA 1.627 63.774 62.100 0.078 0.000 1.126 74 T CB 0.504 69.412 68.868 0.068 0.000 0.916 74 T HN -0.012 8.257 8.240 0.049 0.000 0.529 75 V N 6.020 126.002 119.914 0.114 0.000 2.588 75 V HA 0.191 4.355 4.120 0.072 0.000 0.304 75 V C -1.836 174.348 176.094 0.150 0.000 1.042 75 V CA -1.212 61.148 62.300 0.100 0.000 0.877 75 V CB 2.935 34.798 31.823 0.067 0.000 0.996 75 V HN 0.625 8.905 8.190 0.150 0.000 0.425 76 L N 6.149 127.436 121.223 0.106 0.000 2.322 76 L HA 0.768 5.406 4.340 0.148 -0.209 0.279 76 L C -0.911 176.011 176.870 0.087 0.000 1.036 76 L CA -1.433 53.473 54.840 0.109 0.000 0.807 76 L CB 1.760 43.861 42.059 0.071 0.000 1.226 76 L HN 0.560 8.836 8.230 0.076 0.000 0.433 77 V N 0.734 120.704 119.914 0.094 0.000 2.531 77 V HA 1.036 5.403 4.120 0.017 -0.237 0.301 77 V C -0.367 175.725 176.094 -0.004 0.000 1.034 77 V CA -2.165 60.158 62.300 0.039 0.000 0.865 77 V CB 2.218 34.070 31.823 0.048 0.000 0.995 77 V HN 0.316 8.573 8.190 0.111 0.000 0.424 78 G N 5.483 114.273 108.800 -0.016 0.000 2.325 78 G HA2 0.247 4.387 3.960 -0.039 0.000 0.295 78 G HA3 0.247 4.198 3.960 -0.014 0.000 0.295 78 G C -3.166 171.725 174.900 -0.015 0.000 1.274 78 G CA 0.932 46.019 45.100 -0.022 0.000 0.857 78 G HN 0.306 8.588 8.290 -0.014 0.000 0.499 79 P HA 0.138 4.551 4.420 -0.012 0.000 0.218 79 P C -1.491 175.806 177.300 -0.005 0.000 1.793 79 P CA -0.745 62.351 63.100 -0.008 0.000 0.941 79 P CB -1.221 30.476 31.700 -0.004 0.000 1.919 80 T N 3.492 118.042 114.554 -0.007 0.000 2.869 80 T HA 0.166 4.511 4.350 -0.007 0.000 0.295 80 T C -0.316 174.379 174.700 -0.009 0.000 0.987 80 T CA -2.680 59.416 62.100 -0.008 0.000 1.109 80 T CB 1.426 70.289 68.868 -0.008 0.000 0.932 80 T HN -0.339 7.802 8.240 -0.008 0.093 0.518 81 P HA 0.146 4.561 4.420 -0.008 0.000 0.229 81 P C -1.356 175.938 177.300 -0.009 0.000 1.160 81 P CA 0.663 63.758 63.100 -0.009 0.000 0.777 81 P CB 0.204 31.898 31.700 -0.009 0.000 0.814 82 V N -1.580 118.328 119.914 -0.010 0.000 2.777 82 V HA 0.124 4.239 4.120 -0.009 0.000 0.306 82 V C -2.258 173.830 176.094 -0.010 0.000 1.112 82 V CA -1.383 60.911 62.300 -0.010 0.000 0.917 82 V CB 3.421 35.238 31.823 -0.010 0.000 1.018 82 V HN -0.862 7.260 8.190 -0.011 0.062 0.426 83 N N 6.548 125.243 118.700 -0.009 0.000 2.497 83 N HA 0.217 5.103 4.740 -0.008 -0.151 0.268 83 N C -0.878 174.628 175.510 -0.007 0.000 1.171 83 N CA 0.782 53.827 53.050 -0.008 0.000 0.948 83 N CB 0.536 39.018 38.487 -0.009 0.000 1.069 83 N HN 0.542 8.917 8.380 -0.009 0.000 0.460 84 I N 3.664 124.230 120.570 -0.006 0.000 2.418 84 I HA 0.345 4.647 4.170 -0.008 -0.137 0.287 84 I C -1.234 174.881 176.117 -0.003 0.000 1.008 84 I CA -2.188 59.109 61.300 -0.006 0.000 1.104 84 I CB 1.881 39.875 38.000 -0.009 0.000 1.264 84 I HN 0.854 9.061 8.210 -0.005 0.000 0.438 85 I N 7.802 128.370 120.570 -0.004 0.000 2.297 85 I HA 0.209 4.380 4.170 0.002 0.000 0.291 85 I C -0.712 175.402 176.117 -0.004 0.000 1.033 85 I CA -2.676 58.623 61.300 -0.002 0.000 1.253 85 I CB -1.280 36.718 38.000 -0.003 0.000 1.396 85 I HN 0.471 8.678 8.210 -0.006 0.000 0.476 86 G N 4.949 113.749 108.800 -0.000 0.000 2.557 86 G HA2 0.530 4.658 3.960 -0.005 0.000 0.302 86 G HA3 0.530 4.578 3.960 0.001 -0.087 0.302 86 G C 0.348 175.248 174.900 -0.000 0.000 1.311 86 G CA -1.619 43.481 45.100 -0.001 0.000 1.030 86 G HN 0.173 8.466 8.290 0.004 0.000 0.509 87 R N -0.834 119.666 120.500 -0.000 0.000 2.152 87 R HA -0.374 3.964 4.340 -0.003 0.000 0.232 87 R C 2.003 178.306 176.300 0.004 0.000 1.117 87 R CA 4.297 60.397 56.100 0.000 0.000 0.981 87 R CB -0.093 30.207 30.300 0.001 0.000 0.870 87 R HN 0.411 8.681 8.270 -0.000 0.000 0.451 88 N N -1.190 117.516 118.700 0.009 0.000 2.289 88 N HA -0.221 4.527 4.740 0.013 0.000 0.184 88 N C 0.659 176.177 175.510 0.014 0.000 1.016 88 N CA 2.584 55.642 53.050 0.014 0.000 0.872 88 N CB -0.639 37.860 38.487 0.020 0.000 0.973 88 N HN -0.546 7.812 8.380 0.010 0.028 0.433 89 L N -3.114 118.116 121.223 0.011 0.000 2.470 89 L HA 0.174 4.523 4.340 0.015 0.000 0.219 89 L C 1.161 178.032 176.870 0.002 0.000 1.071 89 L CA 0.502 55.349 54.840 0.011 0.000 0.850 89 L CB 0.642 42.709 42.059 0.014 0.000 1.040 89 L HN -0.772 7.442 8.230 0.010 0.022 0.475 90 L N -0.307 120.913 121.223 -0.005 0.000 2.083 90 L HA -0.442 3.883 4.340 -0.026 0.000 0.209 90 L C 2.062 178.921 176.870 -0.017 0.000 1.083 90 L CA 3.641 58.471 54.840 -0.017 0.000 0.752 90 L CB -0.535 41.513 42.059 -0.018 0.000 0.899 90 L HN -0.009 8.219 8.230 -0.003 0.000 0.433 91 T N -3.018 111.532 114.554 -0.007 0.000 2.788 91 T HA -0.350 3.995 4.350 -0.009 0.000 0.268 91 T C 2.704 177.402 174.700 -0.002 0.000 1.044 91 T CA 3.634 65.731 62.100 -0.005 0.000 1.139 91 T CB -0.571 68.298 68.868 0.001 0.000 0.867 91 T HN -0.141 8.087 8.240 -0.003 0.010 0.454 92 Q N 0.821 120.623 119.800 0.004 0.000 2.230 92 Q HA -0.136 4.213 4.340 0.015 0.000 0.202 92 Q C 1.758 177.770 176.000 0.019 0.000 0.963 92 Q CA 2.110 57.922 55.803 0.015 0.000 0.866 92 Q CB -0.286 28.465 28.738 0.021 0.000 0.931 92 Q HN -0.506 7.638 8.270 0.005 0.129 0.452 93 I N -9.412 111.158 120.570 -0.001 0.000 3.812 93 I HA 0.169 4.364 4.170 0.041 0.000 0.320 93 I C 0.037 176.115 176.117 -0.065 0.000 1.276 93 I CA -0.539 60.748 61.300 -0.022 0.000 1.164 93 I CB 0.005 37.955 38.000 -0.083 0.000 1.009 93 I HN -0.866 7.315 8.210 -0.010 0.023 0.431 94 G N 0.081 108.860 108.800 -0.035 0.000 2.160 94 G HA2 -0.381 3.568 3.960 -0.019 0.000 0.244 94 G HA3 -0.381 3.564 3.960 -0.026 0.000 0.244 94 G C -0.416 174.454 174.900 -0.051 0.000 1.022 94 G CA 0.110 45.190 45.100 -0.032 0.000 0.741 94 G HN -0.547 7.537 8.290 -0.021 0.193 0.508 95 A N 0.591 123.376 122.820 -0.058 0.000 2.401 95 A HA 0.122 4.401 4.320 -0.068 0.000 0.259 95 A C -1.047 176.518 177.584 -0.032 0.000 1.103 95 A CA 0.729 52.732 52.037 -0.057 0.000 0.789 95 A CB 0.703 19.668 19.000 -0.059 0.000 1.035 95 A HN -0.433 7.685 8.150 -0.054 0.000 0.491 96 T N -0.234 114.304 114.554 -0.027 0.000 2.906 96 T HA 0.130 4.475 4.350 -0.009 0.000 0.295 96 T C -0.773 173.927 174.700 0.001 0.000 1.075 96 T CA -1.316 60.776 62.100 -0.013 0.000 1.005 96 T CB 2.203 71.061 68.868 -0.017 0.000 1.136 96 T HN -0.117 8.103 8.240 -0.033 0.000 0.498 97 L N 1.461 122.699 121.223 0.025 0.000 2.289 97 L HA 0.195 4.566 4.340 0.052 0.000 0.285 97 L C -0.661 176.262 176.870 0.089 0.000 1.049 97 L CA -0.296 54.586 54.840 0.070 0.000 0.804 97 L CB 0.715 42.840 42.059 0.109 0.000 1.195 97 L HN 0.037 8.282 8.230 0.024 0.000 0.428 98 N N 2.658 121.426 118.700 0.112 0.000 2.295 98 N HA 0.330 5.042 4.740 -0.048 0.000 0.293 98 N C -1.362 174.257 175.510 0.182 0.000 1.040 98 N CA -0.302 52.777 53.050 0.050 0.000 0.840 98 N CB 2.562 41.049 38.487 0.001 0.000 1.468 98 N HN 0.175 8.623 8.380 0.114 0.000 0.478 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.503 4.527 -0.040 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 8.067 8.300 -0.389 0.000 0.574