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 1q9p_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGA 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 4.388 4.420 -0.054 0.000 0.216 1 P C 0.000 177.263 177.300 -0.061 0.000 1.155 1 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 1 P CB 0.000 31.741 31.700 0.068 0.000 0.726 2 Q N -0.547 119.243 119.800 -0.016 0.000 2.181 2 Q HA -0.278 4.056 4.340 -0.009 0.000 0.205 2 Q C 1.268 177.234 176.000 -0.057 0.000 0.980 2 Q CA 2.205 57.995 55.803 -0.021 0.000 0.862 2 Q CB -0.297 28.441 28.738 -0.000 0.000 0.905 2 Q HN 0.265 8.538 8.270 0.006 0.000 0.429 3 I N -3.637 116.893 120.570 -0.066 0.000 2.248 3 I HA -0.322 3.815 4.170 -0.055 0.000 0.248 3 I C 0.586 176.637 176.117 -0.110 0.000 1.107 3 I CA 1.478 62.734 61.300 -0.075 0.000 1.373 3 I CB 0.059 38.017 38.000 -0.071 0.000 1.055 3 I HN -0.326 7.830 8.210 -0.055 0.021 0.418 4 T N -0.260 114.187 114.554 -0.178 0.000 2.841 4 T HA 0.146 4.390 4.350 -0.176 0.000 0.283 4 T C -1.508 173.000 174.700 -0.320 0.000 1.000 4 T CA -0.624 61.329 62.100 -0.245 0.000 0.977 4 T CB 1.673 70.347 68.868 -0.323 0.000 0.979 4 T HN -0.676 7.339 8.240 -0.191 0.110 0.446 5 L N 1.315 122.403 121.223 -0.226 0.000 2.275 5 L HA 0.404 4.657 4.340 -0.145 0.000 0.288 5 L C 0.541 177.315 176.870 -0.160 0.000 1.046 5 L CA -0.631 54.116 54.840 -0.156 0.000 0.805 5 L CB -0.174 41.860 42.059 -0.041 0.000 1.193 5 L HN 0.117 8.246 8.230 -0.169 0.000 0.426 6 W N 2.522 123.822 121.300 0.001 0.000 2.342 6 W HA -0.269 4.392 4.660 0.001 0.000 0.297 6 W C -0.353 176.167 176.519 0.001 0.000 1.213 6 W CA 0.691 58.037 57.345 0.001 0.000 1.251 6 W CB 0.049 29.509 29.460 0.001 0.000 1.136 6 W HN 0.351 8.541 8.180 0.016 0.000 0.526 7 K N -1.503 119.025 120.400 0.213 0.000 7.559 7 K HA -0.320 4.061 4.320 0.101 0.000 0.589 7 K C -1.285 175.389 176.600 0.124 0.000 2.590 7 K CA 0.136 56.497 56.287 0.124 0.000 2.018 7 K CB 0.580 33.123 32.500 0.072 0.000 2.068 7 K HN -0.609 7.763 8.250 0.221 0.010 0.260 8 R N 3.484 124.034 120.500 0.083 0.000 2.756 8 R HA -0.032 4.346 4.340 0.063 0.000 0.264 8 R C -1.857 174.477 176.300 0.057 0.000 1.026 8 R CA -0.875 55.263 56.100 0.062 0.000 1.121 8 R CB -0.961 29.364 30.300 0.042 0.000 0.999 8 R HN 0.115 8.428 8.270 0.071 0.000 0.449 9 P HA -0.167 4.283 4.420 0.050 0.000 0.268 9 P C -0.068 177.252 177.300 0.034 0.000 1.189 9 P CA 0.278 63.402 63.100 0.040 0.000 0.771 9 P CB 0.367 32.083 31.700 0.026 0.000 0.822 10 L N 1.358 122.600 121.223 0.032 0.000 2.294 10 L HA -0.109 4.247 4.340 0.026 0.000 0.203 10 L C -0.374 176.508 176.870 0.020 0.000 1.150 10 L CA 0.738 55.593 54.840 0.025 0.000 0.847 10 L CB 0.630 42.702 42.059 0.022 0.000 1.231 10 L HN 0.035 8.285 8.230 0.034 0.000 0.568 11 V N -0.204 119.720 119.914 0.017 0.000 2.735 11 V HA 0.297 4.426 4.120 0.014 0.000 0.310 11 V C -1.692 174.408 176.094 0.011 0.000 1.061 11 V CA -1.517 60.791 62.300 0.015 0.000 0.913 11 V CB 2.293 34.126 31.823 0.017 0.000 1.005 11 V HN 0.319 8.518 8.190 0.016 0.000 0.428 12 T N 4.306 118.865 114.554 0.008 0.000 2.916 12 T HA 0.384 4.737 4.350 0.005 0.000 0.292 12 T C -1.320 173.382 174.700 0.003 0.000 1.064 12 T CA -1.695 60.408 62.100 0.004 0.000 1.011 12 T CB 2.739 71.608 68.868 0.001 0.000 1.152 12 T HN -0.170 8.075 8.240 0.008 0.000 0.510 13 I N -5.379 115.192 120.570 0.000 0.000 2.846 13 I HA 0.542 4.713 4.170 0.002 0.000 0.307 13 I C -2.350 173.763 176.117 -0.007 0.000 1.053 13 I CA -1.620 59.679 61.300 -0.000 0.000 1.050 13 I CB 3.077 41.078 38.000 0.002 0.000 1.239 13 I HN -0.106 8.103 8.210 -0.001 0.000 0.439 14 K N 2.539 122.934 120.400 -0.009 0.000 2.450 14 K HA 0.752 5.301 4.320 -0.016 -0.238 0.257 14 K C -1.329 175.261 176.600 -0.016 0.000 0.953 14 K CA -1.506 54.772 56.287 -0.014 0.000 0.844 14 K CB 2.179 34.669 32.500 -0.017 0.000 1.103 14 K HN -0.188 8.059 8.250 -0.005 0.000 0.429 15 I N 3.981 124.538 120.570 -0.023 0.000 2.405 15 I HA 0.221 4.376 4.170 -0.026 0.000 0.280 15 I C 0.716 176.812 176.117 -0.035 0.000 1.027 15 I CA -2.861 58.421 61.300 -0.031 0.000 1.161 15 I CB -1.018 36.957 38.000 -0.042 0.000 1.300 15 I HN -0.068 8.127 8.210 -0.024 0.000 0.463 16 G N 8.313 117.096 108.800 -0.029 0.000 2.143 16 G HA2 -0.332 3.614 3.960 -0.023 0.000 0.248 16 G HA3 -0.332 3.607 3.960 -0.035 0.000 0.248 16 G C 0.251 175.137 174.900 -0.023 0.000 0.991 16 G CA 0.585 45.669 45.100 -0.028 0.000 0.689 16 G HN 0.719 8.995 8.290 -0.024 0.000 0.522 17 G N -2.867 105.920 108.800 -0.022 0.000 2.157 17 G HA2 -0.443 3.506 3.960 -0.019 0.000 0.239 17 G HA3 -0.443 3.507 3.960 -0.018 0.000 0.239 17 G C -0.459 174.429 174.900 -0.020 0.000 0.982 17 G CA -0.330 44.759 45.100 -0.019 0.000 0.650 17 G HN 0.333 8.561 8.290 -0.022 0.049 0.527 18 Q N -0.118 119.669 119.800 -0.023 0.000 2.230 18 Q HA 0.136 4.463 4.340 -0.020 0.000 0.253 18 Q C -0.734 175.254 176.000 -0.020 0.000 0.919 18 Q CA -1.203 54.586 55.803 -0.023 0.000 0.908 18 Q CB 1.590 30.311 28.738 -0.029 0.000 1.245 18 Q HN -0.646 7.431 8.270 -0.025 0.178 0.437 19 L N 3.236 124.449 121.223 -0.017 0.000 2.276 19 L HA 0.314 4.646 4.340 -0.013 0.000 0.286 19 L C 0.357 177.218 176.870 -0.013 0.000 1.061 19 L CA -0.271 54.561 54.840 -0.014 0.000 0.807 19 L CB 0.252 42.304 42.059 -0.011 0.000 1.177 19 L HN 0.374 8.594 8.230 -0.017 0.000 0.429 20 K N 3.226 123.619 120.400 -0.012 0.000 2.482 20 K HA 0.410 4.724 4.320 -0.011 0.000 0.257 20 K C -2.203 174.394 176.600 -0.006 0.000 0.969 20 K CA -1.599 54.682 56.287 -0.011 0.000 0.842 20 K CB 3.760 36.252 32.500 -0.014 0.000 1.359 20 K HN 0.091 8.335 8.250 -0.011 0.000 0.441 21 E N 1.590 121.787 120.200 -0.004 0.000 2.171 21 E HA 0.268 4.619 4.350 0.002 0.000 0.271 21 E C -2.138 174.463 176.600 0.001 0.000 0.916 21 E CA -1.231 55.169 56.400 0.000 0.000 0.774 21 E CB 2.210 31.910 29.700 0.001 0.000 1.128 21 E HN 0.323 8.679 8.360 -0.005 0.000 0.403 22 A N 4.641 127.463 122.820 0.004 0.000 2.572 22 A HA 0.526 4.948 4.320 0.004 -0.099 0.295 22 A C -1.957 175.632 177.584 0.007 0.000 1.072 22 A CA -0.929 51.111 52.037 0.005 0.000 0.691 22 A CB 2.997 22.000 19.000 0.005 0.000 1.291 22 A HN -0.017 8.136 8.150 0.005 0.000 0.404 23 L N 0.580 121.807 121.223 0.007 0.000 2.331 23 L HA 0.406 4.751 4.340 0.009 0.000 0.275 23 L C -0.466 176.409 176.870 0.009 0.000 1.022 23 L CA -1.431 53.413 54.840 0.008 0.000 0.812 23 L CB 2.278 44.341 42.059 0.007 0.000 1.257 23 L HN -0.132 8.102 8.230 0.007 0.000 0.435 24 L N 0.468 121.697 121.223 0.010 0.000 2.326 24 L HA 0.050 4.396 4.340 0.011 0.000 0.278 24 L C -0.636 176.240 176.870 0.009 0.000 1.092 24 L CA -0.069 54.778 54.840 0.010 0.000 0.810 24 L CB 0.535 42.601 42.059 0.011 0.000 1.153 24 L HN 0.175 8.411 8.230 0.010 0.000 0.439 25 D N 3.648 124.053 120.400 0.009 0.000 2.330 25 D HA 0.319 4.964 4.640 0.007 0.000 0.249 25 D C 0.314 176.619 176.300 0.008 0.000 1.306 25 D CA -0.487 53.518 54.000 0.008 0.000 0.956 25 D CB 1.435 42.241 40.800 0.009 0.000 1.261 25 D HN 0.091 8.467 8.370 0.010 0.000 0.544 26 T N 5.049 119.608 114.554 0.008 0.000 2.929 26 T HA -0.251 4.103 4.350 0.008 0.000 0.271 26 T C 1.127 175.831 174.700 0.007 0.000 1.085 26 T CA 3.162 65.266 62.100 0.007 0.000 1.125 26 T CB 0.051 68.923 68.868 0.006 0.000 0.874 26 T HN 0.310 8.554 8.240 0.007 0.000 0.494 27 G N -0.715 108.089 108.800 0.007 0.000 2.534 27 G HA2 -0.099 3.865 3.960 0.007 0.000 0.217 27 G HA3 -0.099 3.866 3.960 0.007 0.000 0.217 27 G C -1.258 173.647 174.900 0.009 0.000 1.128 27 G CA -0.193 44.912 45.100 0.007 0.000 0.784 27 G HN -0.500 7.979 8.290 0.007 -0.185 0.542 28 A N 0.415 123.241 122.820 0.009 0.000 2.269 28 A HA 0.204 4.531 4.320 0.011 0.000 0.302 28 A C -0.502 177.089 177.584 0.011 0.000 1.266 28 A CA -0.944 51.100 52.037 0.011 0.000 0.894 28 A CB 0.692 19.699 19.000 0.012 0.000 1.147 28 A HN -0.385 7.598 8.150 0.009 0.172 0.537 29 D N 3.962 124.369 120.400 0.012 0.000 2.144 29 D HA -0.228 4.418 4.640 0.011 0.000 0.200 29 D C 0.081 176.389 176.300 0.014 0.000 0.978 29 D CA 2.644 56.651 54.000 0.012 0.000 0.833 29 D CB 0.205 41.012 40.800 0.011 0.000 0.961 29 D HN 0.539 8.916 8.370 0.012 0.000 0.470 30 D N -3.810 116.599 120.400 0.016 0.000 2.621 30 D HA 0.173 4.824 4.640 0.019 0.000 0.255 30 D C -0.197 176.115 176.300 0.020 0.000 1.122 30 D CA -0.964 53.047 54.000 0.019 0.000 1.096 30 D CB 2.745 43.558 40.800 0.021 0.000 1.282 30 D HN -0.542 7.824 8.370 0.015 0.013 0.619 31 T N 1.718 116.286 114.554 0.024 0.000 2.807 31 T HA 0.366 4.847 4.350 0.021 -0.119 0.279 31 T C -1.375 173.343 174.700 0.030 0.000 0.993 31 T CA 0.507 62.621 62.100 0.024 0.000 0.970 31 T CB 1.903 70.786 68.868 0.025 0.000 0.950 31 T HN 0.192 8.449 8.240 0.027 0.000 0.441 32 V N 5.264 125.193 119.914 0.026 0.000 2.656 32 V HA 0.512 4.875 4.120 0.038 -0.221 0.307 32 V C -1.802 174.306 176.094 0.024 0.000 1.051 32 V CA -1.426 60.892 62.300 0.029 0.000 0.893 32 V CB 3.327 35.164 31.823 0.023 0.000 0.999 32 V HN 0.061 8.264 8.190 0.021 0.000 0.426 33 I N 4.661 125.248 120.570 0.029 0.000 2.474 33 I HA 0.332 4.509 4.170 0.011 0.000 0.294 33 I C -0.998 175.129 176.117 0.015 0.000 1.005 33 I CA -2.011 59.299 61.300 0.017 0.000 1.113 33 I CB 3.309 41.316 38.000 0.012 0.000 1.289 33 I HN 0.157 8.392 8.210 0.042 0.000 0.436 34 E N 6.604 126.807 120.200 0.005 0.000 2.492 34 E HA -0.270 4.296 4.350 0.003 -0.214 0.266 34 E C -0.607 175.993 176.600 -0.001 0.000 1.047 34 E CA 0.607 57.008 56.400 0.001 0.000 0.968 34 E CB 0.371 30.068 29.700 -0.005 0.000 0.960 34 E HN -0.230 8.132 8.360 0.002 0.000 0.452 35 E N 2.611 122.808 120.200 -0.005 0.000 2.502 35 E HA -0.265 4.085 4.350 0.000 0.000 0.261 35 E C -0.891 175.696 176.600 -0.021 0.000 0.974 35 E CA 1.694 58.087 56.400 -0.011 0.000 0.936 35 E CB 0.325 30.011 29.700 -0.023 0.000 0.926 35 E HN 0.135 8.491 8.360 -0.006 0.000 0.459 36 M N 4.575 124.160 119.600 -0.024 0.000 2.895 36 M HA 0.045 4.500 4.480 -0.043 0.000 0.271 36 M C -2.034 174.236 176.300 -0.051 0.000 1.174 36 M CA -0.526 54.749 55.300 -0.041 0.000 0.816 36 M CB 2.349 34.921 32.600 -0.046 0.000 1.647 36 M HN -0.340 7.943 8.290 -0.011 0.000 0.506 37 S N 1.109 116.770 115.700 -0.065 0.000 2.489 37 S HA 0.304 4.736 4.470 -0.063 0.000 0.291 37 S C -1.019 173.526 174.600 -0.092 0.000 1.151 37 S CA -0.272 57.886 58.200 -0.070 0.000 1.082 37 S CB 0.982 64.143 63.200 -0.065 0.000 1.019 37 S HN -0.032 8.242 8.310 -0.060 0.000 0.492 38 L N 3.012 124.175 121.223 -0.100 0.000 2.434 38 L HA 0.467 4.728 4.340 -0.131 0.000 0.260 38 L C -1.834 175.009 176.870 -0.045 0.000 0.983 38 L CA -1.725 53.017 54.840 -0.165 0.000 0.820 38 L CB 2.468 44.246 42.059 -0.467 0.000 1.361 38 L HN 0.347 8.556 8.230 -0.035 0.000 0.410 39 P HA 0.114 4.575 4.420 0.069 0.000 0.275 39 P C -0.224 177.139 177.300 0.104 0.000 1.228 39 P CA 0.056 63.182 63.100 0.044 0.000 0.786 39 P CB 0.423 32.133 31.700 0.017 0.000 0.927 40 G N 2.385 111.281 108.800 0.159 0.000 2.555 40 G HA2 -0.216 3.828 3.960 0.142 0.000 0.686 40 G HA3 -0.216 3.857 3.960 0.189 0.000 0.686 40 G C -1.378 173.707 174.900 0.308 0.000 1.275 40 G CA -0.613 44.605 45.100 0.196 0.000 0.871 40 G HN 0.125 8.501 8.290 0.144 0.000 0.603 41 R N 0.591 121.225 120.500 0.223 0.000 2.694 41 R HA 0.034 4.477 4.340 0.171 0.000 0.268 41 R C -0.429 175.988 176.300 0.195 0.000 1.061 41 R CA 0.182 56.377 56.100 0.158 0.000 1.133 41 R CB 0.906 31.214 30.300 0.014 0.000 1.020 41 R HN 0.245 8.611 8.270 0.161 0.000 0.475 42 W N -1.390 119.832 121.300 -0.130 0.000 3.032 42 W HA 0.491 4.763 4.660 -0.647 0.000 0.341 42 W C -1.829 174.523 176.519 -0.277 0.000 1.202 42 W CA -2.322 54.767 57.345 -0.427 0.000 1.132 42 W CB 1.938 31.064 29.460 -0.557 0.000 1.465 42 W HN -0.178 7.778 8.180 -0.374 0.000 0.576 43 K N -0.427 119.857 120.400 -0.192 0.000 2.498 43 K HA 0.528 4.508 4.320 -0.567 0.000 0.254 43 K C -2.487 174.110 176.600 -0.005 0.000 0.933 43 K CA -3.014 53.113 56.287 -0.266 0.000 0.806 43 K CB 3.342 35.722 32.500 -0.201 0.000 1.301 43 K HN -0.032 8.135 8.250 -0.138 0.000 0.432 44 P HA 0.095 4.643 4.420 0.214 0.000 0.280 44 P C -1.553 175.759 177.300 0.020 0.000 1.244 44 P CA -0.425 62.733 63.100 0.097 0.000 0.784 44 P CB 0.625 32.369 31.700 0.073 0.000 0.913 45 K N 4.404 124.820 120.400 0.026 0.000 2.422 45 K HA 0.372 4.687 4.320 -0.007 0.000 0.251 45 K C -1.764 174.829 176.600 -0.013 0.000 0.933 45 K CA -1.340 54.948 56.287 0.001 0.000 0.798 45 K CB 3.893 36.396 32.500 0.005 0.000 1.238 45 K HN 1.051 9.224 8.250 0.047 0.105 0.428 46 M N 2.729 122.316 119.600 -0.021 0.000 2.535 46 M HA 0.392 4.961 4.480 -0.069 -0.131 0.314 46 M C -0.942 175.344 176.300 -0.023 0.000 1.153 46 M CA -0.940 54.334 55.300 -0.043 0.000 0.924 46 M CB 3.328 35.900 32.600 -0.046 0.000 1.710 46 M HN 0.313 8.595 8.290 -0.013 0.000 0.451 47 I N 2.537 123.088 120.570 -0.032 0.000 2.498 47 I HA 0.388 4.568 4.170 0.015 0.000 0.290 47 I C -2.089 174.052 176.117 0.041 0.000 1.032 47 I CA -1.977 59.326 61.300 0.005 0.000 1.073 47 I CB 3.094 41.096 38.000 0.003 0.000 1.251 47 I HN 0.281 8.446 8.210 -0.074 0.000 0.426 48 G N 5.058 113.900 108.800 0.071 0.000 2.710 48 G HA2 0.138 4.259 3.960 0.177 0.000 0.198 48 G HA3 0.138 4.180 3.960 0.136 0.000 0.198 48 G C -0.368 174.582 174.900 0.083 0.000 1.797 48 G CA -0.105 45.068 45.100 0.121 0.000 0.759 48 G HN 0.208 8.529 8.290 0.053 0.000 0.808 49 G N 1.489 110.327 108.800 0.064 0.000 2.591 49 G HA2 -0.314 3.668 3.960 0.036 0.000 0.298 49 G HA3 -0.314 3.669 3.960 0.039 0.000 0.298 49 G C -0.671 174.254 174.900 0.041 0.000 1.195 49 G CA 0.421 45.547 45.100 0.044 0.000 0.989 49 G HN -0.069 8.261 8.290 0.067 0.000 0.551 50 I N 3.288 123.879 120.570 0.035 0.000 2.389 50 I HA 0.007 4.193 4.170 0.026 0.000 0.288 50 I C 0.474 176.611 176.117 0.034 0.000 0.999 50 I CA -0.108 61.209 61.300 0.029 0.000 1.129 50 I CB 0.187 38.199 38.000 0.019 0.000 1.288 50 I HN -0.033 8.197 8.210 0.032 0.000 0.444 51 G N 5.788 114.610 108.800 0.037 0.000 2.147 51 G HA2 -0.224 3.758 3.960 0.038 0.000 0.244 51 G HA3 -0.224 3.756 3.960 0.033 0.000 0.244 51 G C -0.481 174.456 174.900 0.062 0.000 1.005 51 G CA -0.092 45.033 45.100 0.041 0.000 0.713 51 G HN 0.434 8.743 8.290 0.032 0.000 0.515 52 G N -1.293 107.559 108.800 0.087 0.000 2.619 52 G HA2 0.186 4.207 3.960 0.100 0.000 0.296 52 G HA3 0.186 4.307 3.960 0.088 -0.108 0.296 52 G C -2.588 172.450 174.900 0.230 0.000 1.334 52 G CA -0.645 44.523 45.100 0.115 0.000 0.934 52 G HN -0.734 7.569 8.290 0.083 0.036 0.476 53 F N 1.014 120.969 119.950 0.008 0.000 3.028 53 F HA 0.022 4.672 4.527 0.009 -0.118 0.472 53 F C -2.486 173.320 175.800 0.010 0.000 0.892 53 F CA 0.187 58.192 58.000 0.008 0.000 1.164 53 F CB 0.548 39.552 39.000 0.007 0.000 2.847 53 F HN -0.036 8.337 8.300 0.123 0.000 0.466 54 I N 1.899 122.310 120.570 -0.266 0.000 2.730 54 I HA 0.377 4.296 4.170 -0.420 0.000 0.298 54 I C -2.574 173.402 176.117 -0.235 0.000 1.089 54 I CA -1.389 59.742 61.300 -0.282 0.000 1.041 54 I CB 4.215 42.148 38.000 -0.111 0.000 1.235 54 I HN -0.489 7.646 8.210 -0.124 0.000 0.423 55 K N 7.803 128.074 120.400 -0.215 0.000 2.227 55 K HA 0.247 4.598 4.320 -0.126 -0.107 0.280 55 K C -0.712 175.847 176.600 -0.069 0.000 1.041 55 K CA -0.037 56.170 56.287 -0.133 0.000 0.905 55 K CB 0.533 32.961 32.500 -0.120 0.000 1.068 55 K HN 0.214 8.326 8.250 -0.229 0.000 0.470 56 V N 1.752 121.644 119.914 -0.036 0.000 3.141 56 V HA 0.471 4.581 4.120 -0.015 0.000 0.312 56 V C -2.653 173.454 176.094 0.021 0.000 1.157 56 V CA -3.219 59.075 62.300 -0.009 0.000 1.041 56 V CB 3.573 35.394 31.823 -0.004 0.000 1.071 56 V HN 1.044 9.098 8.190 -0.036 0.115 0.441 57 R N -2.169 118.350 120.500 0.032 0.000 2.778 57 R HA 0.810 5.328 4.340 0.084 -0.127 0.277 57 R C -1.428 174.894 176.300 0.036 0.000 0.977 57 R CA -2.135 53.997 56.100 0.053 0.000 0.950 57 R CB 3.209 33.529 30.300 0.032 0.000 1.165 57 R HN -0.178 8.107 8.270 0.025 0.000 0.474 58 Q N -2.107 117.670 119.800 -0.038 0.000 2.456 58 Q HA 0.408 4.907 4.340 0.144 -0.072 0.284 58 Q C -2.412 173.462 176.000 -0.209 0.000 1.061 58 Q CA -1.455 54.346 55.803 -0.004 0.000 0.799 58 Q CB 4.328 33.084 28.738 0.030 0.000 1.445 58 Q HN 0.367 8.608 8.270 -0.047 0.000 0.411 59 Y N -1.103 119.246 120.300 0.083 0.000 2.376 59 Y HA 0.265 4.877 4.550 0.104 0.000 0.340 59 Y C -0.687 175.243 175.900 0.050 0.000 0.965 59 Y CA -0.668 57.481 58.100 0.081 0.000 1.078 59 Y CB 2.991 41.495 38.460 0.074 0.000 1.193 59 Y HN -0.245 8.240 8.280 0.342 0.000 0.452 60 D N 2.231 122.721 120.400 0.149 0.000 2.431 60 D HA 0.183 4.876 4.640 0.089 0.000 0.213 60 D C -1.098 175.256 176.300 0.089 0.000 1.130 60 D CA 0.407 54.462 54.000 0.091 0.000 0.834 60 D CB 0.762 41.586 40.800 0.040 0.000 0.985 60 D HN 0.421 8.866 8.370 0.124 0.000 0.504 61 Q N -1.738 118.135 119.800 0.122 0.000 2.632 61 Q HA 0.192 4.571 4.340 0.065 0.000 0.352 61 Q C -1.517 174.534 176.000 0.085 0.000 0.821 61 Q CA -0.440 55.416 55.803 0.087 0.000 1.060 61 Q CB -0.194 28.590 28.738 0.075 0.000 1.429 61 Q HN 0.042 8.373 8.270 0.185 0.049 0.391 62 I N 0.093 120.709 120.570 0.078 0.000 2.797 62 I HA 0.222 4.411 4.170 0.031 0.000 0.307 62 I C -1.654 174.478 176.117 0.025 0.000 1.033 62 I CA -1.295 60.029 61.300 0.039 0.000 1.071 62 I CB 3.454 41.460 38.000 0.010 0.000 1.255 62 I HN -0.549 7.713 8.210 0.087 0.000 0.445 63 I N 3.388 123.964 120.570 0.010 0.000 2.441 63 I HA 0.633 4.969 4.170 0.018 -0.155 0.295 63 I C -1.328 174.791 176.117 0.003 0.000 0.994 63 I CA -1.627 59.680 61.300 0.011 0.000 1.144 63 I CB 1.967 39.974 38.000 0.011 0.000 1.314 63 I HN 0.114 8.324 8.210 0.001 0.000 0.445 64 I N 8.508 129.085 120.570 0.011 0.000 2.474 64 I HA 0.214 4.383 4.170 -0.001 0.000 0.294 64 I C -2.265 173.863 176.117 0.018 0.000 1.005 64 I CA -1.163 60.142 61.300 0.009 0.000 1.113 64 I CB 3.112 41.119 38.000 0.012 0.000 1.289 64 I HN 1.003 9.109 8.210 0.018 0.115 0.436 65 E N 6.790 126.996 120.200 0.011 0.000 2.134 65 E HA 0.625 5.201 4.350 0.029 -0.208 0.278 65 E C -1.418 175.193 176.600 0.020 0.000 0.959 65 E CA -1.619 54.790 56.400 0.015 0.000 0.783 65 E CB 2.299 31.997 29.700 -0.003 0.000 1.095 65 E HN -0.118 8.243 8.360 0.002 0.000 0.399 66 I N 5.600 126.198 120.570 0.047 0.000 2.466 66 I HA 0.291 4.480 4.170 0.032 0.000 0.289 66 I C -0.556 175.605 176.117 0.074 0.000 1.026 66 I CA -1.019 60.315 61.300 0.057 0.000 1.078 66 I CB 3.156 41.199 38.000 0.072 0.000 1.249 66 I HN 0.900 9.046 8.210 0.072 0.107 0.429 67 A N 6.675 129.512 122.820 0.029 0.000 2.704 67 A HA -0.277 4.029 4.320 -0.023 0.000 0.299 67 A C 0.439 177.885 177.584 -0.230 0.000 1.507 67 A CA 0.720 52.753 52.037 -0.007 0.000 0.776 67 A CB -1.378 17.698 19.000 0.127 0.000 1.027 67 A HN 0.720 8.881 8.150 0.019 0.000 0.475 68 G N -5.207 103.466 108.800 -0.211 0.000 2.153 68 G HA2 -0.310 3.713 3.960 -0.174 0.000 0.252 68 G HA3 -0.310 3.434 3.960 -0.360 0.000 0.252 68 G C -0.931 173.704 174.900 -0.443 0.000 0.994 68 G CA 0.084 44.998 45.100 -0.309 0.000 0.698 68 G HN 0.243 8.465 8.290 -0.107 0.004 0.521 69 H N 0.537 119.607 119.070 0.000 0.000 2.495 69 H HA 0.240 4.796 4.556 0.001 0.000 0.348 69 H C -0.988 174.341 175.328 0.001 0.000 1.113 69 H CA -1.311 54.738 56.048 0.001 0.000 1.195 69 H CB 2.306 32.069 29.762 0.002 0.000 1.521 69 H HN 0.201 8.243 8.280 -0.067 0.198 0.509 70 K N 3.672 124.147 120.400 0.124 0.000 2.144 70 K HA 0.134 4.484 4.320 0.050 0.000 0.270 70 K C -0.885 175.753 176.600 0.062 0.000 1.005 70 K CA -0.216 56.111 56.287 0.067 0.000 0.932 70 K CB 1.327 33.855 32.500 0.046 0.000 1.021 70 K HN 0.420 8.755 8.250 0.142 0.000 0.462 71 A N 3.204 126.050 122.820 0.043 0.000 2.517 71 A HA 0.380 4.718 4.320 0.030 0.000 0.297 71 A C -2.829 174.771 177.584 0.026 0.000 1.050 71 A CA -0.343 51.714 52.037 0.033 0.000 0.694 71 A CB 3.272 22.292 19.000 0.034 0.000 1.277 71 A HN 0.239 8.411 8.150 0.036 0.000 0.400 72 I N 2.287 122.871 120.570 0.024 0.000 2.465 72 I HA 0.785 5.122 4.170 0.025 -0.152 0.291 72 I C 0.186 176.318 176.117 0.026 0.000 1.014 72 I CA -1.316 59.999 61.300 0.025 0.000 1.093 72 I CB 2.299 40.312 38.000 0.023 0.000 1.267 72 I HN 0.258 8.481 8.210 0.022 0.000 0.431 73 G N 5.670 114.489 108.800 0.032 0.000 2.441 73 G HA2 0.133 4.112 3.960 0.031 0.000 0.294 73 G HA3 0.133 4.111 3.960 0.030 0.000 0.294 73 G C -2.606 172.322 174.900 0.047 0.000 1.393 73 G CA 0.414 45.534 45.100 0.034 0.000 0.796 73 G HN 0.047 8.357 8.290 0.034 0.000 0.494 74 T N 1.987 116.570 114.554 0.048 0.000 2.901 74 T HA 0.125 4.657 4.350 0.082 -0.132 0.301 74 T C -0.054 174.688 174.700 0.071 0.000 1.012 74 T CA 0.537 62.676 62.100 0.064 0.000 1.135 74 T CB 0.519 69.417 68.868 0.050 0.000 0.936 74 T HN -0.035 8.228 8.240 0.038 0.000 0.539 75 V N 7.294 127.271 119.914 0.104 0.000 2.340 75 V HA 0.203 4.365 4.120 0.070 0.000 0.277 75 V C -1.113 175.064 176.094 0.140 0.000 1.017 75 V CA -1.256 61.103 62.300 0.099 0.000 0.820 75 V CB -0.097 31.773 31.823 0.078 0.000 1.028 75 V HN 0.891 9.165 8.190 0.140 0.000 0.436 76 L N 7.400 128.683 121.223 0.100 0.000 2.453 76 L HA -0.073 4.335 4.340 0.113 0.000 0.272 76 L C -1.182 175.753 176.870 0.109 0.000 1.182 76 L CA 0.538 55.438 54.840 0.099 0.000 0.858 76 L CB -0.194 41.901 42.059 0.060 0.000 1.120 76 L HN 0.248 8.523 8.230 0.074 0.000 0.474 77 V N 2.172 122.166 119.914 0.134 0.000 2.448 77 V HA 0.384 4.677 4.120 0.090 -0.119 0.295 77 V C -1.034 175.102 176.094 0.069 0.000 1.025 77 V CA -1.183 61.189 62.300 0.120 0.000 0.859 77 V CB 1.778 33.732 31.823 0.217 0.000 0.988 77 V HN 0.016 8.287 8.190 0.136 0.000 0.431 78 G N 3.926 112.751 108.800 0.041 0.000 2.733 78 G HA2 0.584 4.552 3.960 0.014 0.000 0.288 78 G HA3 0.584 4.553 3.960 0.016 0.000 0.288 78 G C -3.184 171.720 174.900 0.008 0.000 1.373 78 G CA -1.453 43.659 45.100 0.019 0.000 0.895 78 G HN 0.575 8.781 8.290 0.039 0.108 0.479 79 P HA 0.052 4.467 4.420 -0.009 0.000 0.256 79 P C -1.180 176.119 177.300 -0.003 0.000 1.335 79 P CA -0.515 62.581 63.100 -0.007 0.000 0.808 79 P CB -0.313 31.379 31.700 -0.013 0.000 1.305 80 T N 0.942 115.497 114.554 0.002 0.000 2.937 80 T HA -0.058 4.294 4.350 0.003 0.000 0.316 80 T C 0.153 174.854 174.700 0.001 0.000 1.079 80 T CA -1.654 60.448 62.100 0.003 0.000 1.131 80 T CB 1.006 69.878 68.868 0.007 0.000 1.000 80 T HN -0.726 7.404 8.240 0.005 0.113 0.549 81 P HA -0.200 4.219 4.420 -0.001 0.000 0.216 81 P C -0.857 176.443 177.300 -0.001 0.000 1.167 81 P CA 2.184 65.284 63.100 -0.000 0.000 0.933 81 P CB 0.182 31.882 31.700 0.001 0.000 0.793 82 V N -7.021 112.894 119.914 0.001 0.000 5.412 82 V HA 0.254 4.597 4.120 -0.002 -0.224 0.289 82 V C -0.849 175.246 176.094 0.002 0.000 1.523 82 V CA -2.984 59.316 62.300 -0.000 0.000 0.771 82 V CB 2.002 33.825 31.823 0.000 0.000 1.379 82 V HN -0.631 7.560 8.190 0.002 0.000 0.431 83 N N -1.154 117.548 118.700 0.002 0.000 2.362 83 N HA 0.462 5.358 4.740 0.006 -0.153 0.298 83 N C -1.737 173.777 175.510 0.007 0.000 1.048 83 N CA -0.246 52.807 53.050 0.004 0.000 0.858 83 N CB 2.722 41.209 38.487 0.001 0.000 1.218 83 N HN 0.083 8.464 8.380 0.001 0.000 0.488 84 I N 2.253 122.829 120.570 0.009 0.000 2.545 84 I HA 0.703 5.045 4.170 0.009 -0.166 0.292 84 I C -2.507 173.618 176.117 0.012 0.000 1.040 84 I CA -2.180 59.127 61.300 0.010 0.000 1.068 84 I CB 4.034 42.040 38.000 0.011 0.000 1.251 84 I HN 0.465 8.682 8.210 0.011 0.000 0.424 85 I N 7.899 128.476 120.570 0.012 0.000 2.392 85 I HA 0.271 4.450 4.170 0.015 0.000 0.295 85 I C -0.955 175.170 176.117 0.013 0.000 0.985 85 I CA -1.871 59.437 61.300 0.013 0.000 1.221 85 I CB 1.681 39.690 38.000 0.013 0.000 1.366 85 I HN -0.035 8.182 8.210 0.011 0.000 0.467 86 G N 3.318 112.126 108.800 0.014 0.000 2.705 86 G HA2 0.659 4.846 3.960 0.012 0.000 0.299 86 G HA3 0.659 4.748 3.960 0.014 -0.121 0.299 86 G C 0.246 175.153 174.900 0.012 0.000 1.315 86 G CA -1.618 43.490 45.100 0.013 0.000 1.045 86 G HN -0.086 8.213 8.290 0.016 0.000 0.517 87 R N -0.956 119.550 120.500 0.011 0.000 2.200 87 R HA -0.434 3.911 4.340 0.008 0.000 0.234 87 R C 1.951 178.256 176.300 0.009 0.000 1.127 87 R CA 3.965 60.071 56.100 0.009 0.000 0.989 87 R CB -0.172 30.133 30.300 0.008 0.000 0.869 87 R HN 0.497 8.773 8.270 0.010 0.000 0.459 88 N N -0.440 118.266 118.700 0.011 0.000 2.061 88 N HA -0.296 4.451 4.740 0.011 0.000 0.193 88 N C 1.431 176.948 175.510 0.012 0.000 1.030 88 N CA 3.317 56.374 53.050 0.012 0.000 0.856 88 N CB -0.066 38.431 38.487 0.016 0.000 1.023 88 N HN -0.650 7.698 8.380 0.013 0.040 0.424 89 L N -2.121 119.110 121.223 0.013 0.000 2.202 89 L HA 0.020 4.531 4.340 0.014 -0.163 0.205 89 L C 2.168 179.045 176.870 0.010 0.000 1.083 89 L CA 1.825 56.673 54.840 0.014 0.000 0.790 89 L CB 0.291 42.360 42.059 0.017 0.000 0.942 89 L HN -0.632 7.606 8.230 0.014 0.000 0.452 90 L N -0.999 120.229 121.223 0.010 0.000 2.043 90 L HA -0.392 3.954 4.340 0.009 0.000 0.212 90 L C 1.813 178.684 176.870 0.002 0.000 1.075 90 L CA 3.738 58.583 54.840 0.008 0.000 0.752 90 L CB -0.006 42.058 42.059 0.008 0.000 0.891 90 L HN -0.470 7.766 8.230 0.011 0.000 0.432 91 T N -5.427 109.128 114.554 0.002 0.000 3.023 91 T HA -0.381 3.966 4.350 -0.004 0.000 0.266 91 T C 1.771 176.467 174.700 -0.007 0.000 1.093 91 T CA 2.583 64.682 62.100 -0.003 0.000 1.129 91 T CB -0.115 68.753 68.868 -0.000 0.000 0.899 91 T HN -0.116 8.016 8.240 0.004 0.110 0.491 92 Q N 1.974 121.771 119.800 -0.004 0.000 2.135 92 Q HA -0.279 4.057 4.340 -0.007 0.000 0.204 92 Q C 2.126 178.113 176.000 -0.021 0.000 0.981 92 Q CA 2.582 58.381 55.803 -0.007 0.000 0.856 92 Q CB -0.311 28.428 28.738 0.002 0.000 0.902 92 Q HN -0.535 7.592 8.270 0.001 0.144 0.425 93 I N -3.470 117.087 120.570 -0.022 0.000 2.394 93 I HA -0.369 3.758 4.170 -0.071 0.000 0.251 93 I C 0.757 176.838 176.117 -0.061 0.000 1.136 93 I CA 1.479 62.750 61.300 -0.048 0.000 1.425 93 I CB 0.461 38.444 38.000 -0.028 0.000 1.079 93 I HN -0.663 7.526 8.210 -0.011 0.015 0.425 94 G N -0.914 107.864 108.800 -0.037 0.000 2.681 94 G HA2 -0.310 3.691 3.960 -0.024 0.000 0.220 94 G HA3 -0.310 3.625 3.960 -0.043 0.000 0.220 94 G C -1.888 172.995 174.900 -0.029 0.000 1.353 94 G CA -0.895 44.185 45.100 -0.034 0.000 0.872 94 G HN -0.538 7.597 8.290 -0.025 0.140 0.557 95 A N 0.000 122.805 122.820 -0.025 0.000 2.254 95 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 95 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 95 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 95 A HN 0.000 8.135 8.150 -0.025 0.000 0.486