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 2zye_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 4.440 4.420 0.033 0.000 0.216 1 P C 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 2.058 121.868 119.800 0.018 0.000 2.325 2 Q HA 0.300 4.643 4.340 0.005 0.000 0.262 2 Q C -0.609 175.400 176.000 0.015 0.000 0.968 2 Q CA -0.190 55.620 55.803 0.013 0.000 0.877 2 Q CB 1.333 30.081 28.738 0.017 0.000 1.253 2 Q HN -0.007 8.277 8.270 0.023 0.000 0.448 3 I N 6.711 127.283 120.570 0.004 0.000 2.355 3 I HA 0.115 4.297 4.170 0.020 0.000 0.288 3 I C -0.330 175.779 176.117 -0.013 0.000 0.999 3 I CA -0.371 60.932 61.300 0.005 0.000 1.163 3 I CB 0.385 38.384 38.000 -0.002 0.000 1.316 3 I HN 0.170 8.377 8.210 -0.004 0.000 0.454 4 T N 3.719 118.273 114.554 0.001 0.000 2.849 4 T HA 0.191 4.476 4.350 -0.109 0.000 0.284 4 T C -0.238 174.400 174.700 -0.103 0.000 1.004 4 T CA -1.397 60.661 62.100 -0.070 0.000 1.021 4 T CB 1.443 70.305 68.868 -0.010 0.000 1.013 4 T HN 0.110 8.372 8.240 0.036 0.000 0.527 5 L N -0.959 120.100 121.223 -0.273 0.000 2.965 5 L HA 0.319 4.598 4.340 -0.102 0.000 0.254 5 L C -0.205 176.560 176.870 -0.176 0.000 1.220 5 L CA -0.554 54.165 54.840 -0.202 0.000 1.023 5 L CB 0.394 42.326 42.059 -0.211 0.000 1.355 5 L HN 0.191 8.159 8.230 -0.438 0.000 0.545 6 W N -0.540 120.756 121.300 -0.007 0.000 2.374 6 W HA -0.198 4.456 4.660 -0.010 0.000 0.288 6 W C 0.510 177.024 176.519 -0.008 0.000 1.218 6 W CA 0.874 58.214 57.345 -0.008 0.000 1.245 6 W CB -0.303 29.154 29.460 -0.005 0.000 1.126 6 W HN -0.167 7.919 8.180 -0.155 0.000 0.545 7 K N -2.844 117.671 120.400 0.191 0.000 2.395 7 K HA 0.349 4.729 4.320 0.101 0.000 0.245 7 K C -1.300 175.331 176.600 0.051 0.000 1.017 7 K CA -1.728 54.624 56.287 0.109 0.000 0.852 7 K CB 2.635 35.194 32.500 0.097 0.000 1.311 7 K HN -0.771 7.566 8.250 0.180 0.021 0.452 8 R N 0.631 121.152 120.500 0.035 0.000 2.538 8 R HA -0.114 4.230 4.340 0.006 0.000 0.282 8 R C -1.571 174.736 176.300 0.012 0.000 1.009 8 R CA -0.606 55.502 56.100 0.014 0.000 1.063 8 R CB -0.698 29.608 30.300 0.010 0.000 0.945 8 R HN 0.265 8.558 8.270 0.037 0.000 0.414 9 P HA 0.145 4.569 4.420 0.008 0.000 0.247 9 P C -2.344 174.956 177.300 0.000 0.000 1.756 9 P CA -0.504 62.596 63.100 0.000 0.000 1.117 9 P CB -0.713 30.980 31.700 -0.012 0.000 1.869 10 L N 3.728 124.954 121.223 0.006 0.000 2.289 10 L HA 0.690 5.236 4.340 0.002 -0.204 0.285 10 L C -0.065 176.810 176.870 0.008 0.000 1.049 10 L CA -0.963 53.881 54.840 0.005 0.000 0.804 10 L CB 1.842 43.905 42.059 0.007 0.000 1.195 10 L HN -0.430 7.807 8.230 0.011 0.000 0.428 11 V N -1.489 118.428 119.914 0.006 0.000 3.130 11 V HA 0.614 4.742 4.120 0.013 0.000 0.310 11 V C -1.688 174.412 176.094 0.010 0.000 1.158 11 V CA -2.655 59.651 62.300 0.010 0.000 1.029 11 V CB 3.798 35.627 31.823 0.011 0.000 1.057 11 V HN 0.596 8.788 8.190 0.003 0.000 0.436 12 T N 4.024 118.587 114.554 0.014 0.000 2.856 12 T HA 0.481 4.993 4.350 0.007 -0.157 0.292 12 T C -0.294 174.414 174.700 0.014 0.000 0.980 12 T CA 0.977 63.084 62.100 0.012 0.000 1.091 12 T CB 0.389 69.264 68.868 0.012 0.000 0.936 12 T HN 0.056 8.307 8.240 0.018 0.000 0.503 13 I N -0.369 120.206 120.570 0.008 0.000 2.892 13 I HA 1.077 5.439 4.170 0.015 -0.183 0.306 13 I C -2.514 173.604 176.117 0.002 0.000 1.078 13 I CA -2.990 58.315 61.300 0.008 0.000 1.032 13 I CB 4.222 42.224 38.000 0.003 0.000 1.229 13 I HN 0.649 8.861 8.210 0.004 0.000 0.435 14 K N 2.991 123.392 120.400 0.002 0.000 2.413 14 K HA 0.768 5.280 4.320 -0.007 -0.196 0.257 14 K C -2.011 174.584 176.600 -0.010 0.000 0.946 14 K CA -1.437 54.848 56.287 -0.004 0.000 0.823 14 K CB 3.447 35.947 32.500 -0.001 0.000 1.109 14 K HN 0.064 8.318 8.250 0.007 0.000 0.427 15 I N 6.044 126.603 120.570 -0.019 0.000 2.607 15 I HA 0.405 4.559 4.170 -0.027 0.000 0.290 15 I C -1.101 174.991 176.117 -0.041 0.000 1.129 15 I CA -1.346 59.936 61.300 -0.030 0.000 1.042 15 I CB 3.511 41.489 38.000 -0.037 0.000 1.242 15 I HN 0.488 8.686 8.210 -0.020 0.000 0.421 16 G N 8.201 116.973 108.800 -0.046 0.000 2.283 16 G HA2 -0.452 3.478 3.960 -0.050 0.000 0.280 16 G HA3 -0.452 3.467 3.960 -0.069 0.000 0.280 16 G C 0.071 174.949 174.900 -0.036 0.000 1.029 16 G CA 1.136 46.205 45.100 -0.053 0.000 0.840 16 G HN 1.015 9.280 8.290 -0.043 0.000 0.505 17 G N -3.084 105.701 108.800 -0.026 0.000 2.205 17 G HA2 -0.518 3.433 3.960 -0.015 0.000 0.261 17 G HA3 -0.518 3.432 3.960 -0.018 0.000 0.261 17 G C -0.294 174.595 174.900 -0.018 0.000 0.980 17 G CA 0.053 45.141 45.100 -0.019 0.000 0.632 17 G HN 0.210 8.471 8.290 -0.024 0.015 0.533 18 Q N 0.017 119.804 119.800 -0.022 0.000 2.282 18 Q HA 0.224 4.554 4.340 -0.016 0.000 0.260 18 Q C -0.956 175.035 176.000 -0.016 0.000 0.964 18 Q CA -1.622 54.169 55.803 -0.019 0.000 0.880 18 Q CB 2.173 30.896 28.738 -0.025 0.000 1.286 18 Q HN -0.296 7.783 8.270 -0.026 0.175 0.445 19 L N 3.189 124.405 121.223 -0.011 0.000 2.305 19 L HA 0.546 5.073 4.340 -0.007 -0.191 0.281 19 L C 0.319 177.184 176.870 -0.009 0.000 1.085 19 L CA -0.235 54.600 54.840 -0.008 0.000 0.813 19 L CB 0.557 42.613 42.059 -0.005 0.000 1.157 19 L HN 0.402 8.626 8.230 -0.011 0.000 0.436 20 K N 1.740 122.135 120.400 -0.008 0.000 2.509 20 K HA 0.373 4.688 4.320 -0.008 0.000 0.266 20 K C -2.436 174.161 176.600 -0.005 0.000 0.987 20 K CA -1.969 54.313 56.287 -0.009 0.000 0.868 20 K CB 4.585 37.077 32.500 -0.013 0.000 1.421 20 K HN 0.239 8.485 8.250 -0.006 0.000 0.444 21 E N 0.747 120.945 120.200 -0.004 0.000 2.216 21 E HA 0.539 5.044 4.350 0.000 -0.155 0.279 21 E C -1.684 174.914 176.600 -0.004 0.000 0.997 21 E CA -1.134 55.265 56.400 -0.002 0.000 0.817 21 E CB 2.051 31.751 29.700 -0.001 0.000 1.096 21 E HN 0.330 8.687 8.360 -0.006 0.000 0.393 22 A N 4.594 127.413 122.820 -0.003 0.000 2.587 22 A HA 0.372 4.758 4.320 -0.007 -0.070 0.293 22 A C -3.012 174.569 177.584 -0.005 0.000 1.087 22 A CA -1.388 50.646 52.037 -0.006 0.000 0.692 22 A CB 3.954 22.950 19.000 -0.006 0.000 1.291 22 A HN 0.620 8.770 8.150 -0.001 0.000 0.407 23 L N 0.909 122.128 121.223 -0.008 0.000 2.276 23 L HA 0.430 4.920 4.340 -0.008 -0.155 0.286 23 L C -1.376 175.486 176.870 -0.013 0.000 1.061 23 L CA -1.524 53.310 54.840 -0.010 0.000 0.807 23 L CB 2.659 44.711 42.059 -0.012 0.000 1.177 23 L HN 0.120 8.344 8.230 -0.009 0.000 0.429 24 L N 7.012 128.227 121.223 -0.014 0.000 2.385 24 L HA 0.101 4.430 4.340 -0.018 0.000 0.281 24 L C -0.808 176.049 176.870 -0.020 0.000 1.106 24 L CA 0.317 55.146 54.840 -0.018 0.000 0.856 24 L CB -0.331 41.715 42.059 -0.021 0.000 1.186 24 L HN 0.203 8.426 8.230 -0.013 0.000 0.453 25 D N 4.642 125.030 120.400 -0.020 0.000 2.421 25 D HA 0.330 4.956 4.640 -0.024 0.000 0.254 25 D C 0.103 176.390 176.300 -0.021 0.000 1.238 25 D CA -1.217 52.770 54.000 -0.022 0.000 0.919 25 D CB 1.781 42.568 40.800 -0.022 0.000 1.152 25 D HN -0.032 8.327 8.370 -0.019 0.000 0.552 26 T N 1.942 116.483 114.554 -0.022 0.000 3.035 26 T HA -0.189 4.152 4.350 -0.015 0.000 0.268 26 T C 1.023 175.712 174.700 -0.018 0.000 1.109 26 T CA 1.886 63.975 62.100 -0.018 0.000 1.119 26 T CB -0.077 68.782 68.868 -0.015 0.000 0.900 26 T HN 0.313 8.539 8.240 -0.024 0.000 0.503 27 G N 0.434 109.220 108.800 -0.024 0.000 2.813 27 G HA2 -0.001 3.945 3.960 -0.023 0.000 0.209 27 G HA3 -0.001 3.941 3.960 -0.030 0.000 0.209 27 G C -1.094 173.790 174.900 -0.026 0.000 1.150 27 G CA -0.235 44.850 45.100 -0.026 0.000 0.785 27 G HN -0.427 8.043 8.290 -0.026 -0.195 0.535 28 A N 0.681 123.487 122.820 -0.023 0.000 2.274 28 A HA 0.095 4.398 4.320 -0.028 0.000 0.309 28 A C -1.291 176.284 177.584 -0.015 0.000 1.226 28 A CA -1.254 50.770 52.037 -0.023 0.000 0.853 28 A CB 1.376 20.363 19.000 -0.022 0.000 1.146 28 A HN -0.807 7.355 8.150 -0.022 -0.024 0.518 29 D N 2.991 123.383 120.400 -0.014 0.000 2.149 29 D HA -0.192 4.446 4.640 -0.004 0.000 0.201 29 D C -0.499 175.801 176.300 0.000 0.000 0.972 29 D CA 2.470 56.467 54.000 -0.005 0.000 0.835 29 D CB 0.337 41.136 40.800 -0.002 0.000 0.966 29 D HN 0.513 8.872 8.370 -0.019 0.000 0.476 30 D N -4.438 115.961 120.400 -0.001 0.000 2.423 30 D HA 0.201 4.847 4.640 0.011 0.000 0.235 30 D C -0.447 175.855 176.300 0.003 0.000 1.011 30 D CA -1.003 53.001 54.000 0.006 0.000 0.963 30 D CB 3.036 43.843 40.800 0.011 0.000 1.349 30 D HN -0.557 7.774 8.370 -0.007 0.035 0.508 31 T N 2.607 117.167 114.554 0.010 0.000 2.767 31 T HA 0.351 4.850 4.350 0.001 -0.149 0.284 31 T C -1.161 173.546 174.700 0.011 0.000 0.973 31 T CA 0.493 62.597 62.100 0.007 0.000 0.996 31 T CB 1.299 70.174 68.868 0.011 0.000 0.927 31 T HN 0.403 8.654 8.240 0.017 0.000 0.456 32 V N 8.500 128.415 119.914 0.002 0.000 2.483 32 V HA 0.762 5.112 4.120 0.008 -0.225 0.297 32 V C -1.920 174.170 176.094 -0.006 0.000 1.027 32 V CA -1.508 60.792 62.300 0.000 0.000 0.855 32 V CB 2.500 34.318 31.823 -0.008 0.000 0.995 32 V HN 0.329 8.517 8.190 -0.003 0.000 0.424 33 I N 6.339 126.905 120.570 -0.007 0.000 2.646 33 I HA 0.532 4.828 4.170 -0.017 -0.136 0.299 33 I C -0.384 175.720 176.117 -0.022 0.000 1.036 33 I CA -3.697 57.593 61.300 -0.017 0.000 1.074 33 I CB 3.024 41.009 38.000 -0.025 0.000 1.258 33 I HN 0.798 9.007 8.210 -0.002 0.000 0.430 34 E N 4.335 124.521 120.200 -0.024 0.000 2.438 34 E HA -0.080 4.439 4.350 -0.025 -0.185 0.261 34 E C -0.589 175.990 176.600 -0.035 0.000 1.103 34 E CA -0.517 55.867 56.400 -0.027 0.000 0.959 34 E CB 0.599 30.286 29.700 -0.023 0.000 0.958 34 E HN 0.115 8.790 8.360 -0.023 -0.329 0.447 35 E N 0.931 121.109 120.200 -0.036 0.000 2.480 35 E HA -0.228 4.091 4.350 -0.051 0.000 0.258 35 E C -1.125 175.447 176.600 -0.046 0.000 0.984 35 E CA 1.507 57.881 56.400 -0.045 0.000 0.930 35 E CB -0.079 29.597 29.700 -0.040 0.000 0.936 35 E HN 0.113 8.453 8.360 -0.032 0.000 0.466 36 M N -1.035 118.529 119.600 -0.060 0.000 2.732 36 M HA 0.210 4.659 4.480 -0.051 0.000 0.272 36 M C -1.950 174.298 176.300 -0.087 0.000 1.203 36 M CA -1.026 54.234 55.300 -0.066 0.000 0.841 36 M CB 3.304 35.859 32.600 -0.075 0.000 1.685 36 M HN -0.626 7.624 8.290 -0.066 0.000 0.492 37 S N 0.690 116.344 115.700 -0.077 0.000 2.499 37 S HA 0.228 4.660 4.470 -0.063 0.000 0.279 37 S C -0.904 173.608 174.600 -0.147 0.000 1.219 37 S CA -0.343 57.812 58.200 -0.075 0.000 1.062 37 S CB 0.302 63.487 63.200 -0.026 0.000 0.978 37 S HN 0.211 8.483 8.310 -0.063 0.000 0.489 38 L N 5.043 126.120 121.223 -0.243 0.000 2.371 38 L HA 0.575 4.777 4.340 -0.230 0.000 0.262 38 L C -2.385 174.404 176.870 -0.136 0.000 1.006 38 L CA -3.079 51.553 54.840 -0.346 0.000 0.818 38 L CB 2.312 43.883 42.059 -0.813 0.000 1.354 38 L HN 0.192 8.290 8.230 -0.220 0.000 0.415 39 P HA 0.139 4.617 4.420 0.096 0.000 0.279 39 P C -0.533 176.881 177.300 0.190 0.000 1.239 39 P CA -0.383 62.761 63.100 0.073 0.000 0.789 39 P CB 0.439 32.161 31.700 0.037 0.000 0.933 40 G N 0.707 109.660 108.800 0.254 0.000 2.343 40 G HA2 -0.238 3.822 3.960 0.167 0.000 0.562 40 G HA3 -0.238 3.893 3.960 0.284 0.000 0.562 40 G C -2.248 172.818 174.900 0.277 0.000 1.269 40 G CA -0.832 44.421 45.100 0.255 0.000 1.011 40 G HN -0.235 8.194 8.290 0.232 0.000 0.498 41 R N 1.320 121.910 120.500 0.150 0.000 2.404 41 R HA 0.389 4.689 4.340 -0.067 0.000 0.291 41 R C -0.916 175.366 176.300 -0.031 0.000 1.025 41 R CA -1.153 54.944 56.100 -0.006 0.000 0.991 41 R CB 0.790 31.059 30.300 -0.052 0.000 1.053 41 R HN 0.135 8.488 8.270 0.139 0.000 0.479 42 W N 1.675 122.804 121.300 -0.285 0.000 2.902 42 W HA 0.800 5.324 4.660 -0.479 -0.152 0.346 42 W C -1.694 174.676 176.519 -0.248 0.000 1.139 42 W CA -2.711 54.352 57.345 -0.470 0.000 1.139 42 W CB 2.483 31.387 29.460 -0.927 0.000 1.439 42 W HN 0.006 7.831 8.180 -0.591 0.000 0.558 43 K N -2.415 118.105 120.400 0.201 0.000 2.375 43 K HA 0.581 4.889 4.320 -0.021 0.000 0.249 43 K C -2.405 174.393 176.600 0.331 0.000 0.942 43 K CA -3.457 52.914 56.287 0.139 0.000 0.806 43 K CB 0.959 33.473 32.500 0.023 0.000 1.227 43 K HN -0.117 8.244 8.250 0.184 0.000 0.430 44 P HA 0.464 5.205 4.420 0.293 -0.146 0.278 44 P C -0.904 176.474 177.300 0.129 0.000 1.238 44 P CA -1.032 62.231 63.100 0.272 0.000 0.794 44 P CB 0.924 32.778 31.700 0.256 0.000 0.955 45 K N 1.434 121.892 120.400 0.097 0.000 2.532 45 K HA 0.303 4.668 4.320 0.074 0.000 0.265 45 K C -2.025 174.625 176.600 0.083 0.000 0.948 45 K CA -0.812 55.522 56.287 0.078 0.000 0.842 45 K CB 3.932 36.474 32.500 0.070 0.000 1.392 45 K HN 0.176 8.478 8.250 0.088 0.000 0.436 46 M N 3.614 123.278 119.600 0.106 0.000 2.364 46 M HA 0.778 5.533 4.480 0.150 -0.184 0.334 46 M C -0.547 175.905 176.300 0.253 0.000 1.107 46 M CA -0.867 54.537 55.300 0.173 0.000 0.988 46 M CB 2.334 35.028 32.600 0.157 0.000 1.673 46 M HN 0.160 8.510 8.290 0.100 0.000 0.441 47 I N -1.697 119.008 120.570 0.224 0.000 2.608 47 I HA 0.584 4.816 4.170 0.104 0.000 0.295 47 I C -2.195 173.791 176.117 -0.220 0.000 1.049 47 I CA -2.055 59.285 61.300 0.067 0.000 1.063 47 I CB 4.011 42.012 38.000 0.002 0.000 1.248 47 I HN 0.342 8.670 8.210 0.197 0.000 0.424 48 G N 1.355 109.770 108.800 -0.643 0.000 2.524 48 G HA2 0.794 4.239 3.960 -1.123 0.000 0.310 48 G HA3 0.794 3.419 3.960 -2.226 0.000 0.310 48 G C -1.518 173.041 174.900 -0.569 0.000 1.279 48 G CA -1.043 43.327 45.100 -1.217 0.000 0.974 48 G HN -0.028 7.970 8.290 -0.486 0.000 0.484 49 G N -0.663 107.884 108.800 -0.422 0.000 2.827 49 G HA2 0.369 4.207 3.960 -0.204 0.000 0.202 49 G HA3 0.369 4.226 3.960 -0.172 0.000 0.202 49 G C -1.726 173.080 174.900 -0.158 0.000 1.185 49 G CA -0.499 44.468 45.100 -0.223 0.000 0.920 49 G HN -0.122 7.908 8.290 -0.433 0.000 0.550 50 I N 1.682 122.194 120.570 -0.097 0.000 2.598 50 I HA -0.134 4.003 4.170 -0.055 0.000 0.284 50 I C 0.814 176.899 176.117 -0.053 0.000 1.140 50 I CA 1.748 63.011 61.300 -0.062 0.000 1.420 50 I CB -1.217 36.756 38.000 -0.045 0.000 1.387 50 I HN 0.295 8.452 8.210 -0.088 0.000 0.553 51 G N 6.890 115.669 108.800 -0.034 0.000 2.232 51 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.226 51 G HA3 -0.250 3.699 3.960 -0.019 0.000 0.226 51 G C -0.823 174.078 174.900 0.002 0.000 0.996 51 G CA -0.569 44.522 45.100 -0.015 0.000 0.626 51 G HN 0.544 8.816 8.290 -0.029 0.000 0.509 52 G N -0.045 108.740 108.800 -0.024 0.000 2.337 52 G HA2 -0.201 3.808 3.960 0.082 0.000 0.197 52 G HA3 -0.201 3.830 3.960 0.118 0.000 0.197 52 G C -2.622 172.250 174.900 -0.047 0.000 1.238 52 G CA -0.463 44.664 45.100 0.044 0.000 1.119 52 G HN -0.445 7.744 8.290 -0.069 0.059 0.514 53 F N 0.091 120.041 119.950 -0.000 0.000 2.492 53 F HA 0.840 5.532 4.527 0.000 -0.165 0.327 53 F C 0.454 176.254 175.800 -0.001 0.000 1.079 53 F CA -1.585 56.415 58.000 0.000 0.000 0.967 53 F CB 3.422 42.424 39.000 0.002 0.000 1.169 53 F HN -0.166 8.337 8.300 0.338 0.000 0.472 54 I N -3.384 117.280 120.570 0.156 0.000 3.002 54 I HA 0.558 4.785 4.170 0.096 0.000 0.310 54 I C -2.297 173.878 176.117 0.097 0.000 1.087 54 I CA -1.934 59.421 61.300 0.093 0.000 1.017 54 I CB 3.819 41.840 38.000 0.036 0.000 1.226 54 I HN 0.748 9.037 8.210 0.132 0.000 0.443 55 K N 2.393 122.828 120.400 0.059 0.000 2.156 55 K HA 0.717 5.247 4.320 0.062 -0.172 0.271 55 K C -0.281 176.322 176.600 0.006 0.000 0.995 55 K CA -1.060 55.253 56.287 0.043 0.000 0.890 55 K CB 1.517 34.037 32.500 0.034 0.000 1.073 55 K HN 0.079 8.356 8.250 0.046 0.000 0.454 56 V N -1.186 118.728 119.914 0.000 0.000 3.102 56 V HA 0.702 4.881 4.120 -0.066 -0.099 0.312 56 V C -1.934 174.110 176.094 -0.083 0.000 1.135 56 V CA -3.578 58.698 62.300 -0.040 0.000 1.022 56 V CB 4.023 35.843 31.823 -0.005 0.000 1.056 56 V HN 0.460 8.663 8.190 0.022 0.000 0.436 57 R N -0.833 119.561 120.500 -0.177 0.000 2.294 57 R HA 0.346 4.690 4.340 -0.203 -0.126 0.319 57 R C -1.235 175.003 176.300 -0.103 0.000 0.984 57 R CA -1.471 54.452 56.100 -0.295 0.000 0.861 57 R CB 1.932 31.738 30.300 -0.824 0.000 1.104 57 R HN 0.255 8.433 8.270 -0.154 0.000 0.451 58 Q N 5.552 125.331 119.800 -0.034 0.000 2.322 58 Q HA 0.220 4.727 4.340 0.077 -0.120 0.256 58 Q C -1.467 174.504 176.000 -0.049 0.000 0.960 58 Q CA -0.696 55.122 55.803 0.025 0.000 0.934 58 Q CB 1.784 30.555 28.738 0.056 0.000 1.200 58 Q HN 0.186 8.477 8.270 0.034 0.000 0.435 59 Y N 7.835 128.192 120.300 0.097 0.000 2.341 59 Y HA 0.289 4.923 4.550 0.140 0.000 0.337 59 Y C -0.883 175.059 175.900 0.070 0.000 1.014 59 Y CA -0.858 57.303 58.100 0.102 0.000 1.111 59 Y CB 2.014 40.519 38.460 0.076 0.000 1.194 59 Y HN 0.508 8.989 8.280 0.336 0.000 0.462 60 D N 1.855 122.382 120.400 0.212 0.000 2.229 60 D HA 0.140 4.850 4.640 0.116 0.000 0.249 60 D C -0.491 175.881 176.300 0.119 0.000 1.027 60 D CA -0.438 53.640 54.000 0.131 0.000 0.923 60 D CB 1.756 42.607 40.800 0.085 0.000 1.174 60 D HN 0.059 8.556 8.370 0.211 0.000 0.443 61 Q N -3.747 116.102 119.800 0.082 0.000 2.463 61 Q HA -0.403 3.967 4.340 0.051 0.000 0.299 61 Q C -0.977 175.058 176.000 0.058 0.000 1.353 61 Q CA 0.897 56.737 55.803 0.061 0.000 0.828 61 Q CB -1.835 26.936 28.738 0.055 0.000 1.157 61 Q HN 0.466 8.780 8.270 0.073 0.000 0.436 62 I N -1.136 119.469 120.570 0.057 0.000 2.440 62 I HA 0.077 4.263 4.170 0.027 0.000 0.294 62 I C -0.514 175.615 176.117 0.021 0.000 0.995 62 I CA -2.363 58.957 61.300 0.033 0.000 1.306 62 I CB 0.934 38.948 38.000 0.024 0.000 1.407 62 I HN -0.228 8.021 8.210 0.064 0.000 0.501 63 I N 5.391 125.967 120.570 0.010 0.000 2.353 63 I HA 0.362 4.703 4.170 0.015 -0.162 0.293 63 I C -0.851 175.268 176.117 0.003 0.000 0.992 63 I CA -0.308 60.998 61.300 0.010 0.000 1.268 63 I CB 1.067 39.072 38.000 0.009 0.000 1.387 63 I HN 0.268 8.480 8.210 0.004 0.000 0.478 64 I N 5.475 126.050 120.570 0.009 0.000 2.619 64 I HA 0.528 4.874 4.170 0.001 -0.175 0.292 64 I C -1.973 174.155 176.117 0.019 0.000 1.100 64 I CA -1.641 59.663 61.300 0.008 0.000 1.043 64 I CB 4.262 42.267 38.000 0.007 0.000 1.239 64 I HN 0.143 8.362 8.210 0.015 0.000 0.420 65 E N 6.480 126.691 120.200 0.019 0.000 2.109 65 E HA 0.383 4.912 4.350 0.043 -0.152 0.278 65 E C -1.403 175.221 176.600 0.040 0.000 0.954 65 E CA -1.678 54.741 56.400 0.033 0.000 0.779 65 E CB 2.107 31.820 29.700 0.021 0.000 1.093 65 E HN 0.036 8.403 8.360 0.012 0.000 0.401 66 I N 6.701 127.310 120.570 0.065 0.000 2.359 66 I HA 0.112 4.304 4.170 0.037 0.000 0.284 66 I C -0.553 175.623 176.117 0.099 0.000 1.018 66 I CA -0.878 60.455 61.300 0.055 0.000 1.173 66 I CB 0.596 38.612 38.000 0.027 0.000 1.326 66 I HN 0.626 8.889 8.210 0.088 0.000 0.462 67 A N 8.850 131.717 122.820 0.079 0.000 2.596 67 A HA -0.362 4.002 4.320 0.072 0.000 0.300 67 A C 0.082 177.772 177.584 0.177 0.000 1.495 67 A CA 1.192 53.293 52.037 0.106 0.000 0.769 67 A CB -1.833 17.222 19.000 0.091 0.000 1.047 67 A HN 0.676 8.858 8.150 0.054 0.000 0.436 68 G N -4.558 104.302 108.800 0.100 0.000 2.179 68 G HA2 -0.450 3.673 3.960 0.001 0.000 0.260 68 G HA3 -0.450 3.500 3.960 -0.017 0.000 0.260 68 G C -0.630 174.252 174.900 -0.030 0.000 0.977 68 G CA 0.007 45.118 45.100 0.019 0.000 0.641 68 G HN 0.389 8.710 8.290 0.078 0.015 0.533 69 H N 1.542 120.613 119.070 0.000 0.000 2.476 69 H HA 0.153 4.710 4.556 0.001 0.000 0.328 69 H C -0.958 174.371 175.328 0.001 0.000 1.073 69 H CA -1.097 54.952 56.048 0.001 0.000 1.229 69 H CB 1.861 31.623 29.762 0.001 0.000 1.432 69 H HN -0.134 8.144 8.280 0.267 0.163 0.477 70 K N 5.408 125.863 120.400 0.091 0.000 2.298 70 K HA 0.128 4.620 4.320 0.051 -0.141 0.280 70 K C -1.147 175.489 176.600 0.059 0.000 1.032 70 K CA 0.440 56.761 56.287 0.057 0.000 0.958 70 K CB 1.038 33.556 32.500 0.030 0.000 0.978 70 K HN 0.489 8.776 8.250 0.062 0.000 0.472 71 A N 3.036 125.882 122.820 0.043 0.000 2.527 71 A HA 0.474 4.815 4.320 0.036 0.000 0.293 71 A C -2.674 174.925 177.584 0.026 0.000 1.117 71 A CA -1.381 50.677 52.037 0.034 0.000 0.723 71 A CB 3.939 22.957 19.000 0.029 0.000 1.313 71 A HN 0.443 8.616 8.150 0.037 0.000 0.411 72 I N -1.771 118.813 120.570 0.024 0.000 2.608 72 I HA 0.954 5.327 4.170 0.024 -0.188 0.295 72 I C -0.106 176.027 176.117 0.027 0.000 1.049 72 I CA -1.730 59.584 61.300 0.025 0.000 1.063 72 I CB 3.632 41.647 38.000 0.025 0.000 1.248 72 I HN 0.395 8.620 8.210 0.024 0.000 0.424 73 G N 3.867 112.686 108.800 0.032 0.000 2.340 73 G HA2 0.160 4.142 3.960 0.037 0.000 0.299 73 G HA3 0.160 4.139 3.960 0.031 0.000 0.299 73 G C -3.070 171.860 174.900 0.050 0.000 1.291 73 G CA 0.470 45.592 45.100 0.036 0.000 0.841 73 G HN 0.035 8.346 8.290 0.034 0.000 0.500 74 T N 2.488 117.074 114.554 0.053 0.000 2.884 74 T HA 0.293 4.847 4.350 0.090 -0.150 0.298 74 T C -0.615 174.128 174.700 0.072 0.000 0.998 74 T CA 1.876 64.020 62.100 0.073 0.000 1.124 74 T CB 0.855 69.761 68.868 0.063 0.000 0.931 74 T HN 0.039 8.306 8.240 0.045 0.000 0.531 75 V N 6.994 126.970 119.914 0.103 0.000 2.588 75 V HA 0.130 4.286 4.120 0.060 0.000 0.304 75 V C -2.093 174.080 176.094 0.131 0.000 1.042 75 V CA -1.261 61.092 62.300 0.088 0.000 0.877 75 V CB 3.590 35.446 31.823 0.056 0.000 0.996 75 V HN 0.527 8.802 8.190 0.143 0.000 0.425 76 L N 6.041 127.315 121.223 0.085 0.000 2.295 76 L HA 0.610 5.184 4.340 0.113 -0.166 0.285 76 L C -0.988 175.920 176.870 0.063 0.000 1.035 76 L CA -1.281 53.608 54.840 0.081 0.000 0.806 76 L CB 1.431 43.517 42.059 0.045 0.000 1.214 76 L HN 0.513 8.778 8.230 0.058 0.000 0.426 77 V N 1.472 121.429 119.914 0.072 0.000 2.495 77 V HA 0.923 5.244 4.120 0.008 -0.196 0.298 77 V C -0.625 175.452 176.094 -0.029 0.000 1.031 77 V CA -2.060 60.253 62.300 0.022 0.000 0.871 77 V CB 2.137 33.991 31.823 0.052 0.000 0.988 77 V HN 0.395 8.639 8.190 0.089 0.000 0.432 78 G N 3.886 112.667 108.800 -0.033 0.000 2.341 78 G HA2 0.242 4.357 3.960 -0.060 0.000 0.299 78 G HA3 0.242 4.177 3.960 -0.041 0.000 0.299 78 G C -3.430 171.452 174.900 -0.031 0.000 1.274 78 G CA 0.694 45.769 45.100 -0.043 0.000 0.853 78 G HN 0.198 8.472 8.290 -0.027 0.000 0.493 79 P HA 0.133 4.540 4.420 -0.021 0.000 0.225 79 P C -1.510 175.781 177.300 -0.016 0.000 1.813 79 P CA -0.726 62.362 63.100 -0.019 0.000 1.013 79 P CB -1.433 30.258 31.700 -0.015 0.000 1.961 80 T N 2.851 117.395 114.554 -0.017 0.000 2.909 80 T HA 0.265 4.604 4.350 -0.017 0.000 0.289 80 T C -0.650 174.041 174.700 -0.016 0.000 1.005 80 T CA -3.924 58.166 62.100 -0.017 0.000 1.084 80 T CB 1.326 70.183 68.868 -0.018 0.000 0.975 80 T HN -0.423 7.745 8.240 -0.019 0.061 0.509 81 P HA 0.206 4.619 4.420 -0.012 0.000 0.240 81 P C -1.346 175.947 177.300 -0.012 0.000 1.190 81 P CA 0.330 63.422 63.100 -0.013 0.000 0.781 81 P CB 0.281 31.974 31.700 -0.012 0.000 0.931 82 V N -1.299 118.607 119.914 -0.014 0.000 2.888 82 V HA 0.128 4.241 4.120 -0.012 0.000 0.309 82 V C -2.234 173.851 176.094 -0.014 0.000 1.114 82 V CA -1.794 60.498 62.300 -0.013 0.000 0.940 82 V CB 3.705 35.520 31.823 -0.013 0.000 1.021 82 V HN -0.915 7.222 8.190 -0.016 0.044 0.426 83 N N 5.585 124.277 118.700 -0.013 0.000 2.497 83 N HA 0.207 5.056 4.740 -0.014 -0.117 0.271 83 N C -1.052 174.451 175.510 -0.012 0.000 1.142 83 N CA 0.697 53.739 53.050 -0.013 0.000 0.965 83 N CB 0.687 39.166 38.487 -0.013 0.000 1.077 83 N HN 0.532 8.905 8.380 -0.012 0.000 0.462 84 I N 3.222 123.785 120.570 -0.012 0.000 2.447 84 I HA 0.291 4.453 4.170 -0.013 0.000 0.287 84 I C -1.366 174.744 176.117 -0.010 0.000 1.023 84 I CA -1.984 59.308 61.300 -0.013 0.000 1.083 84 I CB 1.800 39.791 38.000 -0.016 0.000 1.245 84 I HN 0.709 8.912 8.210 -0.012 0.000 0.434 85 I N 7.633 128.196 120.570 -0.011 0.000 2.301 85 I HA 0.190 4.356 4.170 -0.006 0.000 0.292 85 I C -0.910 175.201 176.117 -0.011 0.000 1.046 85 I CA -2.538 58.756 61.300 -0.009 0.000 1.282 85 I CB -1.326 36.667 38.000 -0.010 0.000 1.409 85 I HN 0.505 8.708 8.210 -0.012 0.000 0.484 86 G N 4.624 113.419 108.800 -0.008 0.000 2.613 86 G HA2 0.568 4.692 3.960 -0.012 0.000 0.303 86 G HA3 0.568 4.702 3.960 -0.007 -0.178 0.303 86 G C 0.321 175.216 174.900 -0.007 0.000 1.312 86 G CA -1.672 43.422 45.100 -0.009 0.000 1.036 86 G HN 0.053 8.341 8.290 -0.004 0.000 0.513 87 R N -0.860 119.636 120.500 -0.007 0.000 2.120 87 R HA -0.379 3.955 4.340 -0.009 0.000 0.234 87 R C 2.039 178.338 176.300 -0.002 0.000 1.123 87 R CA 4.319 60.416 56.100 -0.006 0.000 0.975 87 R CB -0.081 30.217 30.300 -0.004 0.000 0.866 87 R HN 0.201 8.467 8.270 -0.007 0.000 0.446 88 N N -0.986 117.715 118.700 0.003 0.000 2.272 88 N HA -0.241 4.504 4.740 0.008 0.000 0.185 88 N C 0.629 176.143 175.510 0.007 0.000 1.014 88 N CA 2.748 55.802 53.050 0.007 0.000 0.870 88 N CB -0.666 37.829 38.487 0.014 0.000 0.975 88 N HN -0.598 7.768 8.380 0.003 0.016 0.433 89 L N -2.895 118.329 121.223 0.003 0.000 2.470 89 L HA 0.142 4.485 4.340 0.005 0.000 0.219 89 L C 1.127 177.992 176.870 -0.009 0.000 1.071 89 L CA 0.492 55.333 54.840 0.001 0.000 0.850 89 L CB 0.732 42.793 42.059 0.004 0.000 1.040 89 L HN -0.818 7.396 8.230 0.001 0.016 0.475 90 L N -0.750 120.465 121.223 -0.015 0.000 2.083 90 L HA -0.438 3.880 4.340 -0.038 0.000 0.209 90 L C 1.818 178.671 176.870 -0.027 0.000 1.083 90 L CA 3.705 58.529 54.840 -0.027 0.000 0.752 90 L CB -0.436 41.608 42.059 -0.025 0.000 0.899 90 L HN -0.234 7.989 8.230 -0.012 0.000 0.433 91 T N -3.574 110.971 114.554 -0.015 0.000 2.699 91 T HA -0.434 3.907 4.350 -0.015 0.000 0.268 91 T C 2.575 177.269 174.700 -0.011 0.000 1.036 91 T CA 3.401 65.494 62.100 -0.012 0.000 1.147 91 T CB -0.353 68.513 68.868 -0.005 0.000 0.862 91 T HN -0.306 7.927 8.240 -0.011 0.000 0.446 92 Q N 0.335 120.131 119.800 -0.006 0.000 2.297 92 Q HA -0.147 4.197 4.340 0.006 0.000 0.204 92 Q C 1.727 177.728 176.000 0.001 0.000 0.962 92 Q CA 1.911 57.716 55.803 0.003 0.000 0.879 92 Q CB -0.075 28.669 28.738 0.011 0.000 0.947 92 Q HN -0.408 7.733 8.270 -0.006 0.125 0.462 93 I N -9.322 111.232 120.570 -0.026 0.000 3.812 93 I HA 0.136 4.293 4.170 -0.022 0.000 0.320 93 I C 0.096 176.154 176.117 -0.098 0.000 1.276 93 I CA -0.647 60.609 61.300 -0.073 0.000 1.164 93 I CB -0.058 37.843 38.000 -0.164 0.000 1.009 93 I HN -0.931 7.243 8.210 -0.034 0.016 0.431 94 G N 0.077 108.846 108.800 -0.052 0.000 2.160 94 G HA2 -0.392 3.552 3.960 -0.027 0.000 0.244 94 G HA3 -0.392 3.550 3.960 -0.030 0.000 0.244 94 G C -0.345 174.523 174.900 -0.054 0.000 1.022 94 G CA 0.186 45.261 45.100 -0.041 0.000 0.741 94 G HN -0.553 7.543 8.290 -0.036 0.172 0.508 95 A N -0.070 122.712 122.820 -0.062 0.000 2.440 95 A HA 0.088 4.370 4.320 -0.064 0.000 0.251 95 A C -1.112 176.452 177.584 -0.032 0.000 1.089 95 A CA 0.842 52.846 52.037 -0.055 0.000 0.779 95 A CB 0.673 19.639 19.000 -0.057 0.000 1.022 95 A HN -0.621 7.491 8.150 -0.063 0.000 0.492 96 T N -1.036 113.502 114.554 -0.026 0.000 2.906 96 T HA 0.219 4.562 4.350 -0.011 0.000 0.295 96 T C -0.864 173.835 174.700 -0.002 0.000 1.075 96 T CA -1.765 60.326 62.100 -0.014 0.000 1.005 96 T CB 2.214 71.071 68.868 -0.018 0.000 1.136 96 T HN -0.251 7.972 8.240 -0.029 0.000 0.498 97 L N 1.174 122.407 121.223 0.018 0.000 2.295 97 L HA 0.249 4.613 4.340 0.041 0.000 0.285 97 L C -0.728 176.183 176.870 0.069 0.000 1.035 97 L CA -0.416 54.456 54.840 0.053 0.000 0.806 97 L CB 0.944 43.056 42.059 0.088 0.000 1.214 97 L HN 0.041 8.282 8.230 0.019 0.000 0.426 98 N N 3.171 121.922 118.700 0.085 0.000 2.295 98 N HA 0.295 5.002 4.740 -0.056 0.000 0.293 98 N C -1.654 173.941 175.510 0.141 0.000 1.040 98 N CA -0.166 52.899 53.050 0.027 0.000 0.840 98 N CB 2.210 40.695 38.487 -0.004 0.000 1.468 98 N HN 0.158 8.591 8.380 0.089 0.000 0.478 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.503 4.527 -0.040 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 99 F HN 0.000 8.055 8.300 -0.409 0.000 0.574