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 1mq1_16_B DATA FIRST_RESID 1 DATA SEQUENCE SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DNDGDGECDF QEFMAFVAMV TTACHEFFEH E 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 S HA 0.000 4.474 4.470 0.007 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 E N 2.377 122.581 120.200 0.007 0.000 2.267 2 E HA -0.210 4.144 4.350 0.008 0.000 0.197 2 E C 1.510 178.115 176.600 0.008 0.000 0.998 2 E CA 2.552 58.956 56.400 0.007 0.000 0.830 2 E CB -0.130 29.573 29.700 0.005 0.000 0.751 2 E HN 0.452 8.816 8.360 0.006 0.000 0.491 3 L N -2.573 118.656 121.223 0.009 0.000 2.217 3 L HA -0.222 4.125 4.340 0.011 0.000 0.211 3 L C 1.750 178.631 176.870 0.018 0.000 1.107 3 L CA 2.588 57.436 54.840 0.012 0.000 0.783 3 L CB -0.363 41.703 42.059 0.012 0.000 0.919 3 L HN -0.190 8.002 8.230 0.008 0.042 0.442 4 E N -0.885 119.324 120.200 0.015 0.000 2.060 4 E HA -0.244 4.118 4.350 0.019 0.000 0.189 4 E C 1.873 178.484 176.600 0.018 0.000 0.974 4 E CA 2.796 59.206 56.400 0.016 0.000 0.808 4 E CB 0.333 30.040 29.700 0.012 0.000 0.768 4 E HN -0.305 7.910 8.360 0.012 0.152 0.453 5 K N -1.594 118.815 120.400 0.016 0.000 1.991 5 K HA -0.240 4.091 4.320 0.019 0.000 0.207 5 K C 2.280 178.894 176.600 0.023 0.000 1.045 5 K CA 3.068 59.365 56.287 0.018 0.000 0.937 5 K CB -0.471 32.038 32.500 0.014 0.000 0.720 5 K HN -0.538 7.720 8.250 0.013 0.000 0.438 6 A N -0.373 122.459 122.820 0.019 0.000 1.865 6 A HA -0.293 4.038 4.320 0.018 0.000 0.217 6 A C 1.949 179.552 177.584 0.032 0.000 1.191 6 A CA 3.043 55.091 52.037 0.018 0.000 0.623 6 A CB -1.219 17.785 19.000 0.006 0.000 0.826 6 A HN -0.150 8.009 8.150 0.015 0.000 0.444 7 M N -1.496 118.126 119.600 0.037 0.000 2.255 7 M HA -0.451 4.071 4.480 0.070 0.000 0.260 7 M C 1.929 178.275 176.300 0.078 0.000 1.069 7 M CA 3.755 59.093 55.300 0.062 0.000 1.089 7 M CB 0.015 32.650 32.600 0.059 0.000 1.269 7 M HN -0.761 7.546 8.290 0.029 0.000 0.434 8 V N -1.518 118.426 119.914 0.051 0.000 2.913 8 V HA -0.414 3.716 4.120 0.017 0.000 0.260 8 V C 1.817 177.954 176.094 0.072 0.000 1.098 8 V CA 3.220 65.544 62.300 0.041 0.000 1.121 8 V CB -1.296 30.539 31.823 0.019 0.000 0.714 8 V HN -0.661 7.553 8.190 0.040 0.000 0.487 9 A N 1.419 124.278 122.820 0.065 0.000 1.902 9 A HA -0.229 4.133 4.320 0.071 0.000 0.217 9 A C 2.188 179.831 177.584 0.097 0.000 1.181 9 A CA 3.166 55.244 52.037 0.069 0.000 0.623 9 A CB -0.479 18.547 19.000 0.043 0.000 0.818 9 A HN 0.387 8.329 8.150 0.052 0.238 0.443 10 L N -4.927 116.356 121.223 0.099 0.000 2.109 10 L HA -0.234 4.139 4.340 0.055 0.000 0.207 10 L C 1.828 178.892 176.870 0.323 0.000 1.086 10 L CA 3.271 58.179 54.840 0.113 0.000 0.760 10 L CB -0.223 41.861 42.059 0.042 0.000 0.910 10 L HN -0.579 7.697 8.230 0.085 0.005 0.437 11 I N -0.732 120.002 120.570 0.274 0.000 2.252 11 I HA -0.579 3.767 4.170 0.293 0.000 0.245 11 I C 1.970 178.301 176.117 0.358 0.000 1.102 11 I CA 4.110 65.528 61.300 0.197 0.000 1.385 11 I CB -0.909 36.943 38.000 -0.247 0.000 1.064 11 I HN -0.827 7.409 8.210 0.180 0.082 0.414 12 D N 0.187 120.756 120.400 0.282 0.000 2.149 12 D HA -0.353 4.486 4.640 0.331 0.000 0.194 12 D C 2.528 179.008 176.300 0.300 0.000 1.001 12 D CA 4.268 58.433 54.000 0.276 0.000 0.849 12 D CB -0.195 40.700 40.800 0.158 0.000 0.939 12 D HN 0.477 8.844 8.370 0.200 0.123 0.449 13 V N -1.324 118.772 119.914 0.304 0.000 2.287 13 V HA -0.422 3.814 4.120 0.192 0.000 0.248 13 V C 1.632 177.937 176.094 0.351 0.000 1.053 13 V CA 4.519 66.987 62.300 0.280 0.000 1.027 13 V CB -0.355 31.609 31.823 0.234 0.000 0.646 13 V HN -0.706 7.553 8.190 0.290 0.105 0.447 14 F N -1.032 119.082 119.950 0.273 0.000 2.325 14 F HA -0.309 4.216 4.527 -0.003 0.000 0.299 14 F C 0.856 176.628 175.800 -0.047 0.000 1.090 14 F CA 2.122 60.095 58.000 -0.046 0.000 1.392 14 F CB -0.330 38.291 39.000 -0.631 0.000 1.053 14 F HN -0.943 7.752 8.300 0.798 0.084 0.521 15 H N -0.453 118.676 119.070 0.098 0.000 2.502 15 H HA -0.078 4.186 4.556 -0.487 0.000 0.283 15 H C 1.286 176.573 175.328 -0.068 0.000 1.015 15 H CA 3.074 59.050 56.048 -0.120 0.000 1.298 15 H CB 0.114 29.922 29.762 0.078 0.000 1.411 15 H HN 0.326 8.649 8.280 0.468 0.238 0.556 16 Q N -2.425 117.480 119.800 0.175 0.000 2.163 16 Q HA -0.237 4.173 4.340 0.116 0.000 0.198 16 Q C 1.920 178.034 176.000 0.190 0.000 0.954 16 Q CA 2.545 58.453 55.803 0.175 0.000 0.851 16 Q CB 0.758 29.633 28.738 0.228 0.000 0.928 16 Q HN -0.210 8.041 8.270 0.220 0.151 0.459 17 Y N -1.702 118.577 120.300 -0.035 0.000 2.177 17 Y HA -0.114 4.419 4.550 -0.027 0.000 0.291 17 Y C 0.550 176.371 175.900 -0.130 0.000 1.117 17 Y CA 1.796 59.863 58.100 -0.055 0.000 1.114 17 Y CB 0.520 38.970 38.460 -0.015 0.000 1.017 17 Y HN -0.758 7.712 8.280 0.316 0.000 0.505 18 S N -2.107 113.531 115.700 -0.103 0.000 2.525 18 S HA -0.134 4.246 4.470 -0.150 0.000 0.285 18 S C -0.038 174.445 174.600 -0.196 0.000 1.283 18 S CA 1.605 59.649 58.200 -0.259 0.000 1.072 18 S CB 0.198 63.002 63.200 -0.661 0.000 0.867 18 S HN -0.474 7.747 8.310 -0.148 0.000 0.492 19 G N 4.731 113.461 108.800 -0.117 0.000 2.247 19 G HA2 -0.147 3.779 3.960 -0.057 0.000 0.111 19 G HA3 -0.147 3.773 3.960 -0.066 0.000 0.111 19 G C -0.484 174.381 174.900 -0.059 0.000 1.045 19 G CA 0.017 45.074 45.100 -0.073 0.000 0.715 19 G HN 0.601 8.829 8.290 -0.103 0.000 0.485 20 R N -1.319 119.141 120.500 -0.066 0.000 2.225 20 R HA 0.006 4.309 4.340 -0.062 0.000 0.194 20 R C 0.688 176.959 176.300 -0.048 0.000 0.957 20 R CA 1.601 57.662 56.100 -0.065 0.000 1.042 20 R CB 0.591 30.836 30.300 -0.091 0.000 1.004 20 R HN 0.504 8.732 8.270 -0.070 0.000 0.509 21 E N -1.335 118.840 120.200 -0.042 0.000 2.244 21 E HA -0.080 4.252 4.350 -0.030 0.000 0.196 21 E C 0.541 177.127 176.600 -0.023 0.000 0.939 21 E CA 0.269 56.651 56.400 -0.031 0.000 0.884 21 E CB 0.141 29.825 29.700 -0.028 0.000 0.850 21 E HN 0.047 8.380 8.360 -0.046 0.000 0.481 22 G N -0.840 107.947 108.800 -0.022 0.000 3.505 22 G HA2 -0.208 3.744 3.960 -0.013 0.000 0.210 22 G HA3 -0.208 3.746 3.960 -0.010 0.000 0.210 22 G C 0.031 174.928 174.900 -0.006 0.000 1.047 22 G CA -0.313 44.779 45.100 -0.013 0.000 0.884 22 G HN -0.104 8.169 8.290 -0.028 0.000 0.434 23 D N 1.732 122.127 120.400 -0.008 0.000 2.087 23 D HA -0.117 4.529 4.640 0.009 0.000 0.192 23 D C -0.318 175.990 176.300 0.013 0.000 0.993 23 D CA 1.075 55.075 54.000 0.001 0.000 0.828 23 D CB 0.269 41.063 40.800 -0.009 0.000 0.968 23 D HN -0.137 8.359 8.370 -0.014 -0.134 0.448 24 K N -3.612 116.780 120.400 -0.014 0.000 0.847 24 K HA -0.371 3.967 4.320 -0.102 -0.079 0.800 24 K C -0.790 175.838 176.600 0.047 0.000 2.306 24 K CA 1.159 57.425 56.287 -0.036 0.000 1.514 24 K CB -0.180 32.310 32.500 -0.016 0.000 2.737 24 K HN -0.342 7.890 8.250 -0.029 0.000 0.219 25 H N -2.938 116.017 119.070 -0.190 0.000 2.826 25 H HA -0.384 4.256 4.556 0.139 0.000 0.306 25 H C -2.236 173.173 175.328 0.135 0.000 1.235 25 H CA 1.371 57.459 56.048 0.067 0.000 1.150 25 H CB -0.861 29.010 29.762 0.182 0.000 1.409 25 H HN 0.557 8.672 8.280 -0.275 0.000 0.420 26 K N -3.563 116.886 120.400 0.082 0.000 2.622 26 K HA 0.167 4.541 4.320 0.089 0.000 0.273 26 K C -2.623 173.969 176.600 -0.014 0.000 0.957 26 K CA -0.411 55.897 56.287 0.034 0.000 0.861 26 K CB 4.467 36.949 32.500 -0.031 0.000 1.405 26 K HN 0.407 8.584 8.250 -0.122 0.000 0.406 27 L N 1.729 122.957 121.223 0.008 0.000 2.386 27 L HA 0.472 4.825 4.340 0.021 0.000 0.271 27 L C -1.232 175.651 176.870 0.020 0.000 0.993 27 L CA -1.861 52.992 54.840 0.022 0.000 0.819 27 L CB 2.644 44.730 42.059 0.046 0.000 1.294 27 L HN 0.523 8.721 8.230 0.013 0.040 0.414 28 K N 1.949 122.367 120.400 0.029 0.000 2.354 28 K HA 0.313 4.638 4.320 0.008 0.000 0.238 28 K C 0.917 177.535 176.600 0.029 0.000 1.068 28 K CA -1.675 54.623 56.287 0.019 0.000 0.925 28 K CB 2.202 34.708 32.500 0.009 0.000 1.286 28 K HN 0.287 8.563 8.250 0.044 0.000 0.500 29 K N -0.790 119.620 120.400 0.018 0.000 2.360 29 K HA -0.350 3.980 4.320 0.016 0.000 0.201 29 K C 1.500 178.119 176.600 0.032 0.000 1.046 29 K CA 3.128 59.427 56.287 0.019 0.000 0.940 29 K CB -0.748 31.758 32.500 0.011 0.000 0.748 29 K HN 0.634 8.891 8.250 0.010 0.000 0.465 30 S N 0.724 116.445 115.700 0.036 0.000 2.341 30 S HA -0.111 4.381 4.470 0.037 0.000 0.216 30 S C 1.501 176.152 174.600 0.086 0.000 1.034 30 S CA 2.733 60.958 58.200 0.041 0.000 0.964 30 S CB -0.225 62.985 63.200 0.017 0.000 0.882 30 S HN -0.226 8.048 8.310 0.028 0.053 0.469 31 E N 1.599 121.867 120.200 0.114 0.000 2.016 31 E HA -0.238 4.279 4.350 0.278 0.000 0.190 31 E C 2.110 178.910 176.600 0.334 0.000 0.985 31 E CA 3.169 59.739 56.400 0.283 0.000 0.802 31 E CB -0.184 29.672 29.700 0.261 0.000 0.762 31 E HN 0.026 8.432 8.360 0.076 0.000 0.448 32 L N -0.136 121.186 121.223 0.165 0.000 1.976 32 L HA -0.452 3.930 4.340 0.070 0.000 0.223 32 L C 1.717 178.609 176.870 0.037 0.000 1.081 32 L CA 3.834 58.720 54.840 0.077 0.000 0.784 32 L CB -0.681 41.401 42.059 0.039 0.000 0.896 32 L HN 0.037 8.346 8.230 0.131 0.000 0.438 33 K N -2.404 118.020 120.400 0.041 0.000 1.987 33 K HA -0.411 3.901 4.320 -0.013 0.000 0.216 33 K C 2.460 179.077 176.600 0.028 0.000 1.051 33 K CA 2.992 59.289 56.287 0.017 0.000 0.942 33 K CB -0.919 31.594 32.500 0.022 0.000 0.722 33 K HN -0.529 7.749 8.250 0.048 0.000 0.444 34 E N -0.561 119.699 120.200 0.100 0.000 2.219 34 E HA -0.340 4.215 4.350 0.072 -0.162 0.198 34 E C 2.803 179.510 176.600 0.179 0.000 0.998 34 E CA 2.611 59.100 56.400 0.148 0.000 0.818 34 E CB -0.246 29.576 29.700 0.204 0.000 0.741 34 E HN -0.779 7.649 8.360 0.113 0.000 0.477 35 L N 0.073 121.353 121.223 0.094 0.000 1.988 35 L HA -0.281 3.766 4.340 -0.489 0.000 0.207 35 L C 1.908 178.670 176.870 -0.181 0.000 1.071 35 L CA 2.944 57.573 54.840 -0.351 0.000 0.744 35 L CB 0.203 41.837 42.059 -0.708 0.000 0.893 35 L HN 0.198 8.358 8.230 0.138 0.152 0.433 36 I N -1.340 119.156 120.570 -0.124 0.000 2.068 36 I HA -0.713 3.405 4.170 -0.086 0.000 0.238 36 I C 1.578 177.639 176.117 -0.094 0.000 1.046 36 I CA 4.627 65.873 61.300 -0.091 0.000 1.306 36 I CB -0.577 37.381 38.000 -0.071 0.000 1.023 36 I HN -0.035 8.112 8.210 -0.104 0.000 0.399 37 N N -2.821 115.777 118.700 -0.171 0.000 2.348 37 N HA -0.357 4.178 4.740 -0.342 0.000 0.185 37 N C 1.677 177.080 175.510 -0.178 0.000 1.019 37 N CA 2.705 55.523 53.050 -0.387 0.000 0.880 37 N CB -0.686 37.285 38.487 -0.859 0.000 0.965 37 N HN -0.234 8.055 8.380 -0.153 0.000 0.437 38 N N -0.901 117.774 118.700 -0.042 0.000 2.251 38 N HA -0.138 4.674 4.740 0.119 0.000 0.181 38 N C 1.266 176.811 175.510 0.057 0.000 1.019 38 N CA 2.547 55.639 53.050 0.069 0.000 0.862 38 N CB 0.572 39.149 38.487 0.150 0.000 0.992 38 N HN -0.277 7.886 8.380 -0.059 0.182 0.429 39 E N -1.076 119.125 120.200 0.001 0.000 2.166 39 E HA -0.056 4.314 4.350 0.033 0.000 0.192 39 E C 1.608 178.228 176.600 0.034 0.000 0.967 39 E CA 1.172 57.577 56.400 0.008 0.000 0.840 39 E CB 0.993 30.668 29.700 -0.042 0.000 0.795 39 E HN 0.293 8.435 8.360 -0.046 0.191 0.470 40 L N -0.823 120.422 121.223 0.036 0.000 2.777 40 L HA 0.099 4.477 4.340 0.063 0.000 0.244 40 L C -0.471 176.504 176.870 0.175 0.000 1.235 40 L CA -0.411 54.477 54.840 0.081 0.000 1.062 40 L CB -1.401 40.704 42.059 0.077 0.000 1.340 40 L HN 0.508 8.621 8.230 0.005 0.121 0.439 41 S N -2.819 112.985 115.700 0.173 0.000 3.419 41 S HA -0.439 4.154 4.470 0.205 0.000 0.350 41 S C -0.641 174.157 174.600 0.330 0.000 1.128 41 S CA 1.548 59.902 58.200 0.258 0.000 0.999 41 S CB -1.690 61.708 63.200 0.329 0.000 0.923 41 S HN -0.525 7.735 8.310 0.121 0.122 0.522 42 H N -3.525 115.629 119.070 0.139 0.000 2.921 42 H HA -0.370 4.265 4.556 0.077 -0.033 0.281 42 H C -0.444 174.922 175.328 0.063 0.000 1.165 42 H CA 1.759 57.855 56.048 0.080 0.000 1.151 42 H CB -0.903 28.877 29.762 0.029 0.000 1.311 42 H HN -0.222 8.046 8.280 0.153 0.104 0.361 43 F N -2.043 117.978 119.950 0.118 0.000 2.456 43 F HA -0.164 4.425 4.527 0.103 0.000 0.298 43 F C 0.001 175.849 175.800 0.081 0.000 1.104 43 F CA 2.492 60.548 58.000 0.095 0.000 1.435 43 F CB 1.021 40.065 39.000 0.073 0.000 1.078 43 F HN 0.073 8.436 8.300 0.400 0.177 0.546 44 L N -4.493 116.860 121.223 0.216 0.000 3.468 44 L HA -0.423 3.967 4.340 0.084 0.000 0.537 44 L C -0.358 176.615 176.870 0.171 0.000 1.321 44 L CA -0.139 54.783 54.840 0.137 0.000 0.899 44 L CB -2.567 39.554 42.059 0.104 0.000 1.635 44 L HN -0.295 8.019 8.230 0.191 0.031 0.856 45 E N -0.796 119.511 120.200 0.178 0.000 2.076 45 E HA -0.259 4.222 4.350 0.218 0.000 0.190 45 E C -0.056 176.614 176.600 0.116 0.000 0.979 45 E CA 2.307 58.811 56.400 0.172 0.000 0.807 45 E CB 0.337 30.131 29.700 0.156 0.000 0.761 45 E HN 0.378 8.838 8.360 0.168 0.000 0.454 46 E N -3.859 116.413 120.200 0.120 0.000 2.496 46 E HA 0.122 4.543 4.350 0.120 0.000 0.200 46 E C -1.377 175.287 176.600 0.106 0.000 1.016 46 E CA -0.570 55.919 56.400 0.148 0.000 0.962 46 E CB 0.349 30.237 29.700 0.313 0.000 1.071 46 E HN -0.000 8.430 8.360 0.117 0.000 0.457 47 I N -6.808 113.809 120.570 0.079 0.000 2.700 47 I HA 0.297 4.497 4.170 0.049 0.000 0.272 47 I C -1.017 175.134 176.117 0.056 0.000 1.293 47 I CA -1.402 59.930 61.300 0.053 0.000 0.989 47 I CB 1.144 39.159 38.000 0.026 0.000 1.301 47 I HN -0.594 7.588 8.210 0.090 0.082 0.525 48 K N 0.258 120.692 120.400 0.056 0.000 2.442 48 K HA -0.166 4.194 4.320 0.068 0.000 0.198 48 K C -0.428 176.199 176.600 0.044 0.000 1.044 48 K CA 1.369 57.690 56.287 0.055 0.000 0.948 48 K CB 0.196 32.725 32.500 0.049 0.000 0.762 48 K HN 0.164 8.446 8.250 0.054 0.000 0.472 49 E N -4.236 115.986 120.200 0.037 0.000 2.432 49 E HA 0.110 4.480 4.350 0.034 0.000 0.279 49 E C -0.696 175.919 176.600 0.025 0.000 1.099 49 E CA -0.483 55.935 56.400 0.031 0.000 0.859 49 E CB 2.354 32.069 29.700 0.026 0.000 1.402 49 E HN -0.813 7.501 8.360 0.036 0.068 0.451 50 Q N 0.372 120.186 119.800 0.023 0.000 2.123 50 Q HA -0.292 4.058 4.340 0.017 0.000 0.199 50 Q C 1.386 177.395 176.000 0.015 0.000 0.966 50 Q CA 3.162 58.977 55.803 0.019 0.000 0.845 50 Q CB -0.209 28.542 28.738 0.021 0.000 0.907 50 Q HN 0.385 8.669 8.270 0.025 0.000 0.439 51 E N 0.170 120.379 120.200 0.015 0.000 2.077 51 E HA -0.331 4.025 4.350 0.011 0.000 0.193 51 E C 2.337 178.944 176.600 0.012 0.000 0.989 51 E CA 2.838 59.245 56.400 0.012 0.000 0.800 51 E CB -1.147 28.560 29.700 0.012 0.000 0.746 51 E HN 0.449 8.819 8.360 0.017 0.000 0.452 52 V N -4.336 115.587 119.914 0.015 0.000 2.343 52 V HA -0.364 3.765 4.120 0.015 0.000 0.247 52 V C 1.513 177.614 176.094 0.013 0.000 1.051 52 V CA 2.861 65.171 62.300 0.017 0.000 1.036 52 V CB -0.564 31.273 31.823 0.023 0.000 0.654 52 V HN -0.296 7.905 8.190 0.017 0.000 0.451 53 V N 2.285 122.205 119.914 0.009 0.000 2.231 53 V HA -0.613 3.502 4.120 -0.008 0.000 0.248 53 V C 1.936 178.024 176.094 -0.010 0.000 1.054 53 V CA 4.463 66.761 62.300 -0.004 0.000 1.015 53 V CB -0.663 31.155 31.823 -0.007 0.000 0.638 53 V HN -0.831 7.367 8.190 0.012 0.000 0.444 54 D N -1.712 118.687 120.400 -0.003 0.000 2.149 54 D HA -0.368 4.268 4.640 -0.006 0.000 0.194 54 D C 2.309 178.607 176.300 -0.004 0.000 1.001 54 D CA 3.170 57.169 54.000 -0.003 0.000 0.849 54 D CB -0.343 40.458 40.800 0.002 0.000 0.939 54 D HN -0.708 7.663 8.370 0.002 0.000 0.449 55 K N -0.917 119.484 120.400 0.001 0.000 2.062 55 K HA -0.273 4.188 4.320 0.003 -0.139 0.205 55 K C 2.860 179.463 176.600 0.005 0.000 1.051 55 K CA 2.717 59.006 56.287 0.005 0.000 0.941 55 K CB 0.053 32.559 32.500 0.009 0.000 0.719 55 K HN -0.857 7.302 8.250 0.004 0.094 0.440 56 V N 0.427 120.343 119.914 0.003 0.000 2.233 56 V HA -0.457 3.684 4.120 0.034 0.000 0.247 56 V C 2.284 178.358 176.094 -0.033 0.000 1.050 56 V CA 3.975 66.276 62.300 0.003 0.000 1.010 56 V CB -0.300 31.520 31.823 -0.005 0.000 0.637 56 V HN 0.490 8.475 8.190 0.003 0.208 0.444 57 M N -3.075 116.490 119.600 -0.058 0.000 2.346 57 M HA -0.209 4.210 4.480 -0.102 0.000 0.263 57 M C 1.665 177.948 176.300 -0.028 0.000 1.064 57 M CA 2.902 58.164 55.300 -0.062 0.000 1.083 57 M CB -0.391 32.181 32.600 -0.047 0.000 1.399 57 M HN 0.305 8.565 8.290 -0.050 0.000 0.435 58 E N -2.681 117.510 120.200 -0.014 0.000 2.250 58 E HA -0.078 4.268 4.350 -0.008 0.000 0.192 58 E C 1.558 178.159 176.600 0.002 0.000 0.986 58 E CA 1.950 58.346 56.400 -0.006 0.000 0.849 58 E CB 0.290 29.988 29.700 -0.003 0.000 0.797 58 E HN -0.562 7.623 8.360 -0.014 0.167 0.482 59 T N -0.073 114.487 114.554 0.011 0.000 2.904 59 T HA -0.169 4.191 4.350 0.017 0.000 0.267 59 T C 1.146 175.866 174.700 0.033 0.000 1.059 59 T CA 2.745 64.860 62.100 0.024 0.000 1.137 59 T CB 0.298 69.190 68.868 0.040 0.000 0.879 59 T HN 0.098 8.128 8.240 0.008 0.214 0.467 60 L N -2.622 118.620 121.223 0.033 0.000 2.418 60 L HA -0.071 4.308 4.340 0.065 0.000 0.218 60 L C -0.357 176.522 176.870 0.015 0.000 1.125 60 L CA 0.673 55.540 54.840 0.044 0.000 0.835 60 L CB 0.061 42.149 42.059 0.048 0.000 0.953 60 L HN -0.787 7.431 8.230 0.017 0.022 0.454 61 D N -2.624 117.777 120.400 0.002 0.000 2.503 61 D HA -0.330 4.476 4.640 -0.016 -0.176 0.280 61 D C 0.003 176.297 176.300 -0.010 0.000 1.405 61 D CA 1.470 55.464 54.000 -0.010 0.000 1.049 61 D CB -0.279 40.515 40.800 -0.011 0.000 1.127 61 D HN -0.570 7.648 8.370 0.002 0.153 0.551 62 N N 5.745 124.434 118.700 -0.018 0.000 2.182 62 N HA -0.110 4.623 4.740 -0.012 0.000 0.186 62 N C 0.272 175.769 175.510 -0.022 0.000 1.036 62 N CA 2.050 55.088 53.050 -0.019 0.000 0.850 62 N CB 2.049 40.519 38.487 -0.027 0.000 1.010 62 N HN 0.603 9.583 8.380 -0.023 -0.614 0.432 63 D N -4.466 115.916 120.400 -0.030 0.000 4.356 63 D HA 0.032 4.656 4.640 -0.026 0.000 0.212 63 D C -0.715 175.560 176.300 -0.041 0.000 1.367 63 D CA 0.891 54.873 54.000 -0.029 0.000 0.791 63 D CB 0.302 41.089 40.800 -0.023 0.000 1.503 63 D HN -0.248 8.100 8.370 -0.037 0.000 0.800 64 G N -0.151 108.616 108.800 -0.055 0.000 2.599 64 G HA2 -0.024 3.883 3.960 -0.088 0.000 0.210 64 G HA3 -0.024 3.960 3.960 -0.110 -0.090 0.210 64 G C -0.246 174.610 174.900 -0.074 0.000 1.177 64 G CA 0.870 45.919 45.100 -0.084 0.000 0.835 64 G HN 0.192 8.452 8.290 -0.050 0.000 0.575 65 D N -1.127 119.238 120.400 -0.059 0.000 3.941 65 D HA 0.006 4.623 4.640 -0.038 0.000 0.254 65 D C -0.091 176.189 176.300 -0.034 0.000 1.536 65 D CA 0.397 54.370 54.000 -0.045 0.000 0.788 65 D CB 0.214 40.982 40.800 -0.053 0.000 1.432 65 D HN -0.588 7.749 8.370 -0.055 0.000 0.733 66 G N -1.712 107.070 108.800 -0.029 0.000 2.187 66 G HA2 -0.481 3.767 3.960 -0.018 0.000 0.261 66 G HA3 -0.481 3.469 3.960 -0.018 0.000 0.261 66 G C -0.786 174.102 174.900 -0.020 0.000 1.000 66 G CA 1.248 46.335 45.100 -0.021 0.000 0.718 66 G HN -0.185 8.177 8.290 -0.031 -0.091 0.519 67 E N -2.054 118.131 120.200 -0.025 0.000 2.412 67 E HA 0.353 4.695 4.350 -0.014 0.000 0.255 67 E C -1.003 175.586 176.600 -0.020 0.000 0.933 67 E CA -1.958 54.430 56.400 -0.020 0.000 0.823 67 E CB 3.688 33.376 29.700 -0.020 0.000 1.352 67 E HN -0.545 7.740 8.360 -0.034 0.054 0.406 68 C N 2.549 121.844 119.300 -0.010 0.000 2.170 68 C HA 0.114 4.567 4.460 -0.011 0.000 0.339 68 C C -1.183 173.802 174.990 -0.008 0.000 1.056 68 C CA -0.594 58.420 59.018 -0.006 0.000 1.535 68 C CB -0.278 27.464 27.740 0.005 0.000 1.785 68 C HN 0.720 8.829 8.230 -0.003 0.119 0.440 69 D N 5.563 125.961 120.400 -0.003 0.000 2.403 69 D HA -0.035 4.747 4.640 0.237 0.000 0.278 69 D C -0.155 176.092 176.300 -0.087 0.000 1.230 69 D CA -0.759 53.310 54.000 0.115 0.000 1.062 69 D CB 0.520 41.374 40.800 0.090 0.000 1.119 69 D HN -0.570 7.786 8.370 -0.024 0.000 0.557 70 F N -1.104 118.607 119.950 -0.398 0.000 2.259 70 F HA -0.230 3.401 4.527 -1.492 0.000 0.298 70 F C 1.110 176.687 175.800 -0.371 0.000 1.088 70 F CA 2.311 59.638 58.000 -1.121 0.000 1.358 70 F CB 0.655 38.467 39.000 -1.980 0.000 1.040 70 F HN 0.206 8.770 8.300 0.439 0.000 0.505 71 Q N -0.189 119.324 119.800 -0.478 0.000 2.170 71 Q HA -0.329 3.545 4.340 -0.775 0.000 0.203 71 Q C 1.626 177.472 176.000 -0.257 0.000 0.976 71 Q CA 3.544 59.073 55.803 -0.457 0.000 0.858 71 Q CB -0.406 28.220 28.738 -0.187 0.000 0.907 71 Q HN 0.261 8.914 8.270 -0.125 -0.459 0.433 72 E N -1.782 118.344 120.200 -0.122 0.000 2.285 72 E HA -0.197 4.157 4.350 0.007 0.000 0.194 72 E C 1.494 178.207 176.600 0.187 0.000 0.997 72 E CA 1.455 57.865 56.400 0.018 0.000 0.845 72 E CB -1.368 28.348 29.700 0.026 0.000 0.782 72 E HN 0.189 8.348 8.360 -0.135 0.119 0.491 73 F N 1.278 121.182 119.950 -0.076 0.000 2.102 73 F HA -0.296 4.305 4.527 0.123 0.000 0.298 73 F C 1.692 177.519 175.800 0.045 0.000 1.105 73 F CA 2.252 60.273 58.000 0.036 0.000 1.239 73 F CB -0.596 38.434 39.000 0.049 0.000 0.991 73 F HN -0.860 7.313 8.300 0.063 0.165 0.474 74 M N -1.524 118.117 119.600 0.069 0.000 2.059 74 M HA -0.426 4.065 4.480 0.018 0.000 0.259 74 M C 2.300 178.604 176.300 0.007 0.000 1.072 74 M CA 2.437 57.726 55.300 -0.018 0.000 1.117 74 M CB -1.247 31.256 32.600 -0.162 0.000 1.320 74 M HN -0.643 7.590 8.290 -0.094 0.000 0.408 75 A N -1.775 121.047 122.820 0.005 0.000 2.032 75 A HA -0.265 4.050 4.320 -0.008 0.000 0.221 75 A C 2.311 179.946 177.584 0.086 0.000 1.165 75 A CA 2.780 54.832 52.037 0.024 0.000 0.645 75 A CB -1.038 17.972 19.000 0.018 0.000 0.807 75 A HN -0.518 7.610 8.150 -0.037 0.000 0.453 76 F N 0.616 120.553 119.950 -0.021 0.000 2.025 76 F HA -0.245 4.270 4.527 -0.020 0.000 0.291 76 F C 1.023 176.791 175.800 -0.055 0.000 1.150 76 F CA 2.760 60.745 58.000 -0.024 0.000 1.166 76 F CB 0.429 39.428 39.000 -0.002 0.000 0.995 76 F HN -0.374 7.931 8.300 0.260 0.151 0.474 77 V N -1.210 118.528 119.914 -0.293 0.000 2.828 77 V HA -0.433 3.269 4.120 -0.697 0.000 0.260 77 V C 2.537 178.472 176.094 -0.266 0.000 1.101 77 V CA 2.718 64.772 62.300 -0.410 0.000 1.123 77 V CB -1.816 29.877 31.823 -0.218 0.000 0.704 77 V HN -0.058 8.174 8.190 0.069 0.000 0.493 78 A N 0.461 123.187 122.820 -0.156 0.000 1.861 78 A HA -0.097 4.155 4.320 -0.113 0.000 0.212 78 A C 1.841 179.363 177.584 -0.103 0.000 1.199 78 A CA 2.768 54.740 52.037 -0.108 0.000 0.613 78 A CB -0.170 18.794 19.000 -0.061 0.000 0.846 78 A HN 0.371 8.406 8.150 -0.104 0.053 0.446 79 M N -0.868 118.677 119.600 -0.092 0.000 2.123 79 M HA -0.376 4.074 4.480 -0.049 0.000 0.263 79 M C 2.416 178.653 176.300 -0.105 0.000 1.069 79 M CA 3.759 59.018 55.300 -0.070 0.000 1.133 79 M CB 0.179 32.760 32.600 -0.032 0.000 1.356 79 M HN -0.439 7.688 8.290 -0.078 0.117 0.415 80 V N -1.625 118.170 119.914 -0.198 0.000 2.233 80 V HA -0.497 3.521 4.120 -0.170 0.000 0.247 80 V C 1.654 177.641 176.094 -0.177 0.000 1.050 80 V CA 4.994 67.145 62.300 -0.249 0.000 1.010 80 V CB -0.548 30.952 31.823 -0.539 0.000 0.637 80 V HN 0.435 8.477 8.190 -0.246 0.000 0.444 81 T N -0.249 114.184 114.554 -0.201 0.000 2.732 81 T HA -0.260 4.090 4.350 0.000 0.000 0.261 81 T C 1.658 176.361 174.700 0.005 0.000 1.040 81 T CA 4.218 66.257 62.100 -0.103 0.000 1.145 81 T CB -0.083 68.611 68.868 -0.290 0.000 0.866 81 T HN -0.703 7.367 8.240 -0.283 0.000 0.427 82 T N 2.922 117.454 114.554 -0.037 0.000 2.869 82 T HA -0.425 3.947 4.350 0.038 0.000 0.270 82 T C 0.178 174.913 174.700 0.057 0.000 1.082 82 T CA 3.479 65.587 62.100 0.014 0.000 1.123 82 T CB -0.044 68.816 68.868 -0.013 0.000 0.856 82 T HN -0.415 7.771 8.240 -0.090 0.000 0.499 83 A N 0.602 123.444 122.820 0.037 0.000 1.849 83 A HA -0.145 4.211 4.320 0.060 0.000 0.214 83 A C 0.425 178.086 177.584 0.129 0.000 1.269 83 A CA 2.121 54.187 52.037 0.049 0.000 0.605 83 A CB -0.095 18.894 19.000 -0.019 0.000 0.937 83 A HN -0.542 7.557 8.150 -0.004 0.048 0.461 84 C N -2.695 116.653 119.300 0.079 0.000 2.564 84 C HA -0.200 4.395 4.460 0.226 0.000 0.281 84 C C 1.397 176.590 174.990 0.339 0.000 1.314 84 C CA 3.975 63.084 59.018 0.152 0.000 1.706 84 C CB 0.937 28.627 27.740 -0.084 0.000 2.109 84 C HN -0.597 7.641 8.230 0.013 0.000 0.502 85 H N 0.911 120.037 119.070 0.093 0.000 2.496 85 H HA -0.443 4.292 4.556 0.080 -0.130 0.296 85 H C 2.100 177.492 175.328 0.107 0.000 1.107 85 H CA 3.190 59.280 56.048 0.071 0.000 1.263 85 H CB -0.084 29.670 29.762 -0.013 0.000 1.369 85 H HN 0.023 8.414 8.280 0.185 0.000 0.541 86 E N -0.446 119.942 120.200 0.313 0.000 2.035 86 E HA -0.339 4.164 4.350 0.255 0.000 0.204 86 E C 0.676 177.447 176.600 0.286 0.000 1.025 86 E CA 2.808 59.374 56.400 0.277 0.000 0.835 86 E CB 0.048 29.895 29.700 0.245 0.000 0.764 86 E HN -0.252 8.230 8.360 0.298 0.057 0.457 87 F N -4.693 115.245 119.950 -0.019 0.000 2.767 87 F HA 0.080 4.508 4.527 -0.164 0.000 0.323 87 F C 0.087 175.649 175.800 -0.397 0.000 1.091 87 F CA 0.090 57.939 58.000 -0.252 0.000 1.192 87 F CB 2.515 41.281 39.000 -0.390 0.000 1.056 87 F HN -0.699 7.824 8.300 0.371 0.000 0.571 88 F N -1.758 118.217 119.950 0.042 0.000 2.717 88 F HA -0.004 4.509 4.527 -0.024 0.000 0.295 88 F C 0.486 176.223 175.800 -0.104 0.000 1.117 88 F CA 1.489 59.477 58.000 -0.020 0.000 1.361 88 F CB 0.791 39.801 39.000 0.018 0.000 1.112 88 F HN 0.653 9.076 8.300 0.356 0.091 0.594 89 E N -2.840 117.328 120.200 -0.052 0.000 4.153 89 E HA -0.590 3.348 4.350 -0.886 -0.120 0.193 89 E C -0.387 176.113 176.600 -0.166 0.000 1.249 89 E CA 3.409 59.590 56.400 -0.365 0.000 2.292 89 E CB -1.381 28.152 29.700 -0.277 0.000 1.844 89 E HN -0.260 7.998 8.360 0.000 0.102 0.356 90 H N -1.076 117.947 119.070 -0.078 0.000 2.311 90 H HA 0.052 4.602 4.556 -0.011 0.000 0.289 90 H C -0.221 175.117 175.328 0.018 0.000 1.022 90 H CA 1.473 57.509 56.048 -0.021 0.000 1.416 90 H CB 2.788 32.533 29.762 -0.029 0.000 1.480 90 H HN 0.175 8.471 8.280 0.102 0.045 0.609 91 E N 0.000 120.321 120.200 0.202 0.000 2.725 91 E HA 0.000 4.357 4.350 0.011 0.000 0.291 91 E CA 0.000 56.468 56.400 0.113 0.000 0.976 91 E CB 0.000 29.774 29.700 0.124 0.000 0.812 91 E HN 0.000 8.511 8.360 0.251 0.000 0.440