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 2kxo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSLIELLFGR KQKTATVARD RLQIIIAQER AQEGQTPDYL PTLRKALMEV DATA SEQUENCE LSKYVNVSLD NIRISQEKQD GMDVLELNIT LPEQKKVLE 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 M HA 0.000 4.483 4.480 0.006 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 S N 3.174 118.884 115.700 0.017 0.000 2.531 2 S HA 0.021 4.503 4.470 0.020 0.000 0.279 2 S C 1.813 176.431 174.600 0.029 0.000 1.305 2 S CA -0.304 57.910 58.200 0.024 0.000 1.058 2 S CB 0.799 64.016 63.200 0.029 0.000 0.899 2 S HN -0.381 7.939 8.310 0.017 0.000 0.493 3 L N 7.898 129.138 121.223 0.029 0.000 2.083 3 L HA -0.215 4.132 4.340 0.013 0.000 0.209 3 L C 1.489 178.392 176.870 0.056 0.000 1.083 3 L CA 2.423 57.279 54.840 0.027 0.000 0.752 3 L CB 0.092 42.163 42.059 0.019 0.000 0.899 3 L HN 0.611 8.857 8.230 0.027 0.000 0.433 4 I N -2.146 118.481 120.570 0.094 0.000 2.381 4 I HA -0.637 3.700 4.170 0.278 0.000 0.255 4 I C 2.081 178.318 176.117 0.201 0.000 1.140 4 I CA 3.370 64.782 61.300 0.186 0.000 1.404 4 I CB -0.567 37.514 38.000 0.136 0.000 1.075 4 I HN -0.431 7.813 8.210 0.074 0.011 0.433 5 E N -0.753 119.511 120.200 0.107 0.000 2.051 5 E HA -0.318 4.101 4.350 0.114 0.000 0.189 5 E C 1.923 178.560 176.600 0.061 0.000 0.979 5 E CA 2.907 59.360 56.400 0.088 0.000 0.803 5 E CB -0.116 29.614 29.700 0.051 0.000 0.761 5 E HN -0.676 7.575 8.360 0.077 0.154 0.451 6 L N -1.567 119.669 121.223 0.022 0.000 2.046 6 L HA -0.272 4.061 4.340 -0.012 0.000 0.208 6 L C 2.832 179.653 176.870 -0.082 0.000 1.077 6 L CA 3.033 57.861 54.840 -0.020 0.000 0.747 6 L CB -0.368 41.675 42.059 -0.026 0.000 0.896 6 L HN -0.779 7.397 8.230 0.025 0.070 0.432 7 L N -1.126 120.018 121.223 -0.132 0.000 2.046 7 L HA -0.351 3.771 4.340 -0.362 0.000 0.208 7 L C 0.999 177.458 176.870 -0.686 0.000 1.077 7 L CA 3.209 57.803 54.840 -0.410 0.000 0.747 7 L CB 0.229 42.016 42.059 -0.452 0.000 0.896 7 L HN 0.399 8.595 8.230 -0.057 0.000 0.432 8 F N -7.890 112.060 119.950 0.000 0.000 2.791 8 F HA 0.088 4.616 4.527 0.001 0.000 0.308 8 F C -0.240 175.560 175.800 0.000 0.000 1.138 8 F CA -1.056 56.944 58.000 0.000 0.000 1.294 8 F CB -0.087 38.913 39.000 0.001 0.000 0.975 8 F HN -0.743 7.595 8.300 0.080 0.010 0.512 9 G N -2.066 106.786 108.800 0.085 0.000 3.155 9 G HA2 -0.083 3.868 3.960 0.079 0.000 0.213 9 G HA3 -0.083 3.908 3.960 0.034 -0.010 0.213 9 G C -0.172 174.755 174.900 0.045 0.000 1.196 9 G CA -0.087 45.049 45.100 0.061 0.000 0.846 9 G HN -0.866 7.245 8.290 0.013 0.186 0.516 10 R N -0.659 119.875 120.500 0.058 0.000 3.436 10 R HA 0.164 4.520 4.340 0.026 0.000 0.247 10 R C -0.861 175.471 176.300 0.053 0.000 1.434 10 R CA -1.133 54.992 56.100 0.042 0.000 1.543 10 R CB -1.881 28.436 30.300 0.029 0.000 1.289 10 R HN -0.278 7.909 8.270 0.089 0.137 0.664 11 K N -1.042 119.384 120.400 0.044 0.000 1.497 11 K HA -0.395 3.945 4.320 0.032 0.000 0.694 11 K C -0.341 176.288 176.600 0.048 0.000 1.790 11 K CA 0.589 56.899 56.287 0.038 0.000 1.194 11 K CB -0.407 32.110 32.500 0.029 0.000 2.108 11 K HN -0.336 7.895 8.250 0.038 0.043 0.560 12 Q N 0.891 120.711 119.800 0.034 0.000 2.295 12 Q HA -0.052 4.306 4.340 0.031 0.000 0.259 12 Q C 1.025 177.043 176.000 0.031 0.000 0.976 12 Q CA 0.558 56.377 55.803 0.028 0.000 0.923 12 Q CB 0.238 28.985 28.738 0.015 0.000 1.185 12 Q HN 0.260 8.546 8.270 0.026 0.000 0.410 13 K N 8.967 129.388 120.400 0.036 0.000 3.100 13 K HA 0.075 4.421 4.320 0.043 0.000 0.256 13 K C -0.373 176.235 176.600 0.014 0.000 1.146 13 K CA -1.126 55.184 56.287 0.038 0.000 1.233 13 K CB -1.233 31.307 32.500 0.066 0.000 1.226 13 K HN 0.368 8.639 8.250 0.034 0.000 0.442 14 T N -0.508 114.051 114.554 0.008 0.000 2.506 14 T HA -0.242 4.103 4.350 -0.007 0.000 0.377 14 T C -0.296 174.405 174.700 0.002 0.000 1.058 14 T CA 0.659 62.759 62.100 0.000 0.000 1.051 14 T CB 0.358 69.227 68.868 0.002 0.000 1.032 14 T HN -0.721 7.418 8.240 0.012 0.108 0.541 15 A N -1.455 121.364 122.820 -0.001 0.000 2.435 15 A HA -0.164 4.156 4.320 -0.001 0.000 0.686 15 A C -0.813 176.770 177.584 -0.003 0.000 0.138 15 A CA -0.092 51.945 52.037 0.000 0.000 0.024 15 A CB -0.584 18.419 19.000 0.005 0.000 3.974 15 A HN 0.274 8.422 8.150 -0.004 0.000 0.548 16 T N -0.273 114.279 114.554 -0.004 0.000 2.749 16 T HA 0.119 4.462 4.350 -0.011 0.000 0.295 16 T C 0.559 175.258 174.700 -0.001 0.000 0.936 16 T CA -0.237 61.859 62.100 -0.006 0.000 1.060 16 T CB 0.384 69.248 68.868 -0.007 0.000 0.904 16 T HN -0.056 8.182 8.240 -0.003 0.000 0.500 17 V N 7.210 127.124 119.914 -0.001 0.000 2.809 17 V HA -0.227 3.898 4.120 0.008 0.000 0.256 17 V C -0.170 175.927 176.094 0.004 0.000 1.080 17 V CA 0.503 62.806 62.300 0.005 0.000 1.102 17 V CB -0.389 31.439 31.823 0.009 0.000 0.705 17 V HN 0.482 8.668 8.190 -0.006 0.000 0.475 18 A N -4.021 118.800 122.820 0.000 0.000 2.945 18 A HA -0.254 4.065 4.320 -0.001 0.000 0.263 18 A C -0.809 176.777 177.584 0.003 0.000 1.293 18 A CA 1.390 53.427 52.037 0.001 0.000 0.944 18 A CB -0.919 18.082 19.000 0.002 0.000 1.093 18 A HN -0.118 7.995 8.150 -0.003 0.035 0.786 19 R N -3.751 116.752 120.500 0.005 0.000 2.810 19 R HA 0.059 4.404 4.340 0.008 0.000 0.266 19 R C -2.106 174.200 176.300 0.010 0.000 1.061 19 R CA -1.157 54.948 56.100 0.008 0.000 0.943 19 R CB 2.579 32.886 30.300 0.012 0.000 1.237 19 R HN -0.666 7.538 8.270 0.004 0.068 0.459 20 D N 0.430 120.839 120.400 0.014 0.000 2.457 20 D HA 0.381 5.030 4.640 0.014 0.000 0.240 20 D C -1.532 174.784 176.300 0.027 0.000 1.041 20 D CA -0.921 53.090 54.000 0.018 0.000 0.861 20 D CB 2.884 43.694 40.800 0.016 0.000 1.394 20 D HN -0.112 8.267 8.370 0.015 0.000 0.473 21 R N 0.684 121.205 120.500 0.036 0.000 2.808 21 R HA 0.573 5.068 4.340 0.039 -0.132 0.272 21 R C -1.516 174.816 176.300 0.054 0.000 0.995 21 R CA -1.149 54.980 56.100 0.047 0.000 0.917 21 R CB 3.474 33.811 30.300 0.062 0.000 1.217 21 R HN 0.175 8.466 8.270 0.035 0.000 0.471 22 L N 2.464 123.717 121.223 0.050 0.000 2.439 22 L HA 0.330 4.705 4.340 0.058 0.000 0.270 22 L C -2.268 174.628 176.870 0.043 0.000 0.972 22 L CA -0.308 54.561 54.840 0.048 0.000 0.836 22 L CB 3.644 45.725 42.059 0.035 0.000 1.255 22 L HN 0.870 9.126 8.230 0.044 0.000 0.404 23 Q N 5.739 125.568 119.800 0.048 0.000 2.454 23 Q HA 0.388 4.893 4.340 0.018 -0.154 0.255 23 Q C -1.080 174.930 176.000 0.018 0.000 1.034 23 Q CA -0.965 54.855 55.803 0.027 0.000 0.736 23 Q CB 1.181 29.930 28.738 0.019 0.000 1.210 23 Q HN 0.407 8.715 8.270 0.063 0.000 0.500 24 I N 7.513 128.090 120.570 0.012 0.000 2.297 24 I HA 0.156 4.332 4.170 0.009 0.000 0.291 24 I C -1.319 174.798 176.117 0.000 0.000 1.033 24 I CA -0.436 60.868 61.300 0.007 0.000 1.253 24 I CB 1.123 39.127 38.000 0.007 0.000 1.396 24 I HN 0.248 8.465 8.210 0.012 0.000 0.476 25 I N 8.110 128.678 120.570 -0.004 0.000 2.321 25 I HA 0.215 4.380 4.170 -0.008 0.000 0.291 25 I C -0.567 175.547 176.117 -0.006 0.000 0.998 25 I CA -0.720 60.575 61.300 -0.009 0.000 1.227 25 I CB 0.759 38.749 38.000 -0.017 0.000 1.368 25 I HN 0.334 8.542 8.210 -0.002 0.000 0.466 26 I N 8.435 129.003 120.570 -0.003 0.000 2.354 26 I HA 0.197 4.365 4.170 -0.002 0.000 0.292 26 I C -1.634 174.481 176.117 -0.004 0.000 0.989 26 I CA -0.786 60.513 61.300 -0.001 0.000 1.188 26 I CB 1.830 39.834 38.000 0.007 0.000 1.342 26 I HN -0.085 8.123 8.210 -0.003 0.000 0.457 27 A N 7.656 130.471 122.820 -0.008 0.000 2.586 27 A HA 0.472 4.913 4.320 -0.010 -0.127 0.320 27 A C -1.600 175.972 177.584 -0.019 0.000 1.281 27 A CA -1.246 50.784 52.037 -0.013 0.000 0.775 27 A CB 1.024 20.015 19.000 -0.015 0.000 1.122 27 A HN 0.455 8.600 8.150 -0.009 0.000 0.470 28 Q N 4.244 124.033 119.800 -0.019 0.000 2.296 28 Q HA 0.078 4.390 4.340 -0.048 0.000 0.257 28 Q C -1.325 174.650 176.000 -0.042 0.000 0.942 28 Q CA -0.604 55.177 55.803 -0.037 0.000 0.939 28 Q CB 1.757 30.477 28.738 -0.030 0.000 1.198 28 Q HN -0.196 8.068 8.270 -0.010 0.000 0.429 29 E N 8.388 128.555 120.200 -0.055 0.000 2.165 29 E HA 0.482 4.809 4.350 -0.039 0.000 0.266 29 E C -0.982 175.577 176.600 -0.068 0.000 0.889 29 E CA -0.995 55.376 56.400 -0.049 0.000 0.756 29 E CB 2.039 31.715 29.700 -0.039 0.000 1.131 29 E HN 0.382 8.703 8.360 -0.064 0.000 0.411 30 R N 5.179 125.643 120.500 -0.061 0.000 2.621 30 R HA 0.457 4.747 4.340 -0.083 0.000 0.292 30 R C -1.677 174.598 176.300 -0.042 0.000 0.969 30 R CA -1.197 54.862 56.100 -0.068 0.000 0.887 30 R CB 2.026 32.278 30.300 -0.082 0.000 1.180 30 R HN -0.170 8.072 8.270 -0.045 0.000 0.450 31 A N 3.236 126.032 122.820 -0.039 0.000 2.302 31 A HA 0.220 4.527 4.320 -0.022 0.000 0.285 31 A C -0.080 177.493 177.584 -0.019 0.000 1.105 31 A CA -1.075 50.947 52.037 -0.026 0.000 0.816 31 A CB 1.059 20.044 19.000 -0.024 0.000 1.067 31 A HN 0.256 8.378 8.150 -0.048 0.000 0.489 32 Q N -0.881 118.911 119.800 -0.012 0.000 2.268 32 Q HA -0.343 3.994 4.340 -0.005 0.000 0.213 32 Q C -0.180 175.817 176.000 -0.005 0.000 0.995 32 Q CA 1.766 57.565 55.803 -0.007 0.000 0.901 32 Q CB 0.029 28.764 28.738 -0.005 0.000 0.921 32 Q HN 0.148 8.411 8.270 -0.012 0.000 0.421 33 E N 1.377 121.571 120.200 -0.009 0.000 2.376 33 E HA -0.087 4.262 4.350 -0.002 0.000 0.266 33 E C -0.427 176.169 176.600 -0.006 0.000 1.009 33 E CA 0.336 56.732 56.400 -0.007 0.000 0.902 33 E CB -0.106 29.588 29.700 -0.010 0.000 0.972 33 E HN -0.357 7.956 8.360 -0.012 0.041 0.439 34 G N 3.813 112.615 108.800 0.003 0.000 2.663 34 G HA2 -0.163 3.808 3.960 0.018 0.000 0.686 34 G HA3 -0.163 3.801 3.960 0.008 0.000 0.686 34 G C -2.103 172.812 174.900 0.024 0.000 1.246 34 G CA -0.557 44.551 45.100 0.013 0.000 0.795 34 G HN -0.008 8.285 8.290 0.005 0.000 0.627 35 Q N 0.594 120.418 119.800 0.041 0.000 2.943 35 Q HA 0.110 4.475 4.340 0.042 0.000 0.341 35 Q C -1.233 174.809 176.000 0.070 0.000 0.858 35 Q CA -0.597 55.233 55.803 0.046 0.000 0.804 35 Q CB 3.076 31.832 28.738 0.030 0.000 1.399 35 Q HN 0.049 8.348 8.270 0.048 0.000 0.511 36 T N 1.969 116.556 114.554 0.055 0.000 2.851 36 T HA -0.192 4.177 4.350 0.032 0.000 0.470 36 T C -2.396 172.356 174.700 0.087 0.000 0.782 36 T CA -0.330 61.800 62.100 0.050 0.000 2.467 36 T CB -0.896 67.994 68.868 0.037 0.000 1.668 36 T HN 0.068 8.333 8.240 0.041 0.000 0.572 37 P HA 0.121 4.713 4.420 0.287 0.000 0.277 37 P C -1.797 175.515 177.300 0.020 0.000 1.240 37 P CA 0.059 63.243 63.100 0.139 0.000 0.798 37 P CB 0.689 32.452 31.700 0.105 0.000 0.979 38 D N 0.354 120.724 120.400 -0.051 0.000 4.013 38 D HA -0.008 4.557 4.640 -0.126 0.000 0.194 38 D C -2.011 173.941 176.300 -0.581 0.000 1.367 38 D CA 1.066 54.903 54.000 -0.273 0.000 1.349 38 D CB -0.215 40.395 40.800 -0.317 0.000 1.143 38 D HN 0.368 8.867 8.370 0.215 0.000 0.868 39 Y N -0.645 119.653 120.300 -0.003 0.000 2.550 39 Y HA 0.025 4.572 4.550 -0.004 0.000 0.275 39 Y C 0.279 176.177 175.900 -0.005 0.000 1.148 39 Y CA 1.387 59.485 58.100 -0.004 0.000 1.200 39 Y CB 1.363 39.821 38.460 -0.005 0.000 1.299 39 Y HN -0.102 8.263 8.280 0.142 0.000 0.509 40 L N 0.898 122.207 121.223 0.143 0.000 1.961 40 L HA -0.041 4.347 4.340 0.080 0.000 0.210 40 L C -0.371 176.522 176.870 0.039 0.000 1.072 40 L CA 4.188 59.075 54.840 0.078 0.000 0.749 40 L CB -2.574 39.521 42.059 0.059 0.000 0.889 40 L HN 0.129 8.456 8.230 0.162 0.000 0.432 41 P HA -0.002 4.421 4.420 0.005 0.000 0.230 41 P C 1.475 178.769 177.300 -0.010 0.000 1.158 41 P CA 2.287 65.387 63.100 0.000 0.000 0.769 41 P CB -0.528 31.166 31.700 -0.010 0.000 0.807 42 T N 1.738 116.283 114.554 -0.015 0.000 2.732 42 T HA -0.180 4.148 4.350 -0.037 0.000 0.261 42 T C 1.885 176.585 174.700 0.001 0.000 1.040 42 T CA 4.219 66.304 62.100 -0.025 0.000 1.145 42 T CB -0.219 68.616 68.868 -0.056 0.000 0.866 42 T HN -0.302 7.746 8.240 -0.004 0.190 0.427 43 L N 0.604 121.841 121.223 0.024 0.000 2.056 43 L HA -0.351 4.000 4.340 0.017 0.000 0.207 43 L C 1.756 178.633 176.870 0.011 0.000 1.078 43 L CA 3.260 58.113 54.840 0.022 0.000 0.749 43 L CB -0.383 41.697 42.059 0.035 0.000 0.901 43 L HN -0.415 7.839 8.230 0.041 0.000 0.433 44 R N -1.487 119.021 120.500 0.012 0.000 2.091 44 R HA -0.428 3.917 4.340 0.009 0.000 0.238 44 R C 1.695 177.998 176.300 0.006 0.000 1.136 44 R CA 3.711 59.816 56.100 0.009 0.000 0.959 44 R CB -0.319 29.986 30.300 0.010 0.000 0.856 44 R HN -0.387 7.893 8.270 0.017 0.000 0.437 45 K N -0.931 119.471 120.400 0.003 0.000 2.026 45 K HA -0.307 4.016 4.320 0.004 0.000 0.208 45 K C 1.917 178.520 176.600 0.005 0.000 1.048 45 K CA 3.350 59.639 56.287 0.002 0.000 0.929 45 K CB -0.188 32.310 32.500 -0.004 0.000 0.713 45 K HN -0.630 7.621 8.250 0.002 0.000 0.439 46 A N -1.454 121.366 122.820 0.001 0.000 1.972 46 A HA -0.209 4.113 4.320 0.003 0.000 0.219 46 A C 2.546 180.127 177.584 -0.004 0.000 1.169 46 A CA 2.898 54.934 52.037 -0.002 0.000 0.635 46 A CB -0.821 18.173 19.000 -0.010 0.000 0.810 46 A HN -0.479 7.670 8.150 -0.001 0.000 0.446 47 L N -1.922 119.299 121.223 -0.003 0.000 2.109 47 L HA -0.341 3.990 4.340 -0.015 0.000 0.207 47 L C 2.538 179.416 176.870 0.013 0.000 1.086 47 L CA 2.905 57.744 54.840 -0.002 0.000 0.760 47 L CB -0.180 41.879 42.059 -0.001 0.000 0.910 47 L HN -0.113 8.008 8.230 -0.000 0.109 0.437 48 M N -1.343 118.266 119.600 0.015 0.000 2.175 48 M HA -0.342 4.152 4.480 0.022 0.000 0.264 48 M C 2.826 179.145 176.300 0.031 0.000 1.063 48 M CA 2.768 58.080 55.300 0.021 0.000 1.119 48 M CB -1.202 31.407 32.600 0.016 0.000 1.377 48 M HN 0.350 8.464 8.290 0.011 0.183 0.415 49 E N -0.385 119.835 120.200 0.033 0.000 2.086 49 E HA -0.048 4.329 4.350 0.045 0.000 0.190 49 E C 2.895 179.548 176.600 0.087 0.000 0.975 49 E CA 2.059 58.488 56.400 0.049 0.000 0.813 49 E CB -0.086 29.638 29.700 0.041 0.000 0.768 49 E HN -0.212 8.150 8.360 0.025 0.014 0.457 50 V N 1.132 121.092 119.914 0.078 0.000 2.295 50 V HA -0.419 3.851 4.120 0.250 0.000 0.246 50 V C 1.763 177.965 176.094 0.180 0.000 1.049 50 V CA 4.129 66.502 62.300 0.122 0.000 1.024 50 V CB -0.285 31.506 31.823 -0.054 0.000 0.648 50 V HN 0.154 8.257 8.190 0.040 0.112 0.447 51 L N -2.119 119.158 121.223 0.090 0.000 1.994 51 L HA -0.451 3.955 4.340 0.109 0.000 0.208 51 L C 2.330 179.258 176.870 0.097 0.000 1.071 51 L CA 3.664 58.558 54.840 0.090 0.000 0.745 51 L CB -0.817 41.271 42.059 0.049 0.000 0.892 51 L HN 0.402 8.550 8.230 0.052 0.113 0.431 52 S N -2.265 113.479 115.700 0.074 0.000 2.420 52 S HA -0.271 4.225 4.470 0.043 0.000 0.237 52 S C 1.168 175.802 174.600 0.057 0.000 1.023 52 S CA 2.905 61.137 58.200 0.055 0.000 0.991 52 S CB -0.230 62.994 63.200 0.041 0.000 0.792 52 S HN -0.390 7.959 8.310 0.065 0.000 0.488 53 K N 0.856 121.312 120.400 0.095 0.000 2.102 53 K HA -0.023 4.297 4.320 0.000 0.000 0.208 53 K C 1.536 178.146 176.600 0.015 0.000 1.027 53 K CA 1.786 58.102 56.287 0.048 0.000 0.958 53 K CB 0.437 32.981 32.500 0.073 0.000 0.819 53 K HN -0.769 7.421 8.250 0.137 0.142 0.453 54 Y N -3.526 116.777 120.300 0.005 0.000 2.333 54 Y HA -0.258 4.295 4.550 0.004 0.000 0.290 54 Y C 0.737 176.640 175.900 0.005 0.000 1.144 54 Y CA 2.966 61.069 58.100 0.005 0.000 1.228 54 Y CB 0.401 38.865 38.460 0.006 0.000 0.985 54 Y HN 0.161 8.653 8.280 0.523 0.101 0.542 55 V N -2.829 117.175 119.914 0.150 0.000 2.864 55 V HA 0.042 4.207 4.120 0.075 0.000 0.314 55 V C -1.126 174.998 176.094 0.050 0.000 1.073 55 V CA -2.053 60.299 62.300 0.086 0.000 0.956 55 V CB 2.606 34.477 31.823 0.080 0.000 1.023 55 V HN -0.250 7.892 8.190 0.166 0.148 0.435 56 N N 4.990 123.711 118.700 0.034 0.000 3.229 56 N HA 0.038 4.789 4.740 0.018 0.000 0.275 56 N C -1.203 174.320 175.510 0.022 0.000 1.225 56 N CA -0.628 52.435 53.050 0.021 0.000 1.119 56 N CB -1.070 37.425 38.487 0.014 0.000 1.392 56 N HN 0.319 8.719 8.380 0.034 0.000 0.520 57 V N -2.054 117.875 119.914 0.025 0.000 2.577 57 V HA 0.317 4.448 4.120 0.019 0.000 0.303 57 V C -1.000 175.106 176.094 0.020 0.000 1.042 57 V CA -2.270 60.043 62.300 0.022 0.000 0.872 57 V CB 2.702 34.541 31.823 0.026 0.000 0.998 57 V HN -0.792 7.376 8.190 0.029 0.039 0.423 58 S N 3.603 119.312 115.700 0.015 0.000 2.565 58 S HA 0.156 4.634 4.470 0.013 0.000 0.274 58 S C 1.208 175.816 174.600 0.013 0.000 1.309 58 S CA -1.974 56.234 58.200 0.013 0.000 1.043 58 S CB 1.065 64.271 63.200 0.010 0.000 0.939 58 S HN 0.337 8.656 8.310 0.015 0.000 0.504 59 L N 4.767 125.997 121.223 0.013 0.000 2.661 59 L HA -0.156 4.192 4.340 0.013 0.000 0.236 59 L C 0.682 177.558 176.870 0.010 0.000 1.176 59 L CA 1.582 56.430 54.840 0.012 0.000 0.836 59 L CB -1.114 40.952 42.059 0.011 0.000 0.960 59 L HN 0.703 8.940 8.230 0.012 0.000 0.455 60 D N -0.779 119.627 120.400 0.010 0.000 2.289 60 D HA 0.020 4.665 4.640 0.008 0.000 0.207 60 D C 0.775 177.080 176.300 0.009 0.000 0.966 60 D CA 1.894 55.900 54.000 0.009 0.000 0.868 60 D CB 0.332 41.137 40.800 0.008 0.000 0.943 60 D HN -0.670 7.568 8.370 0.010 0.138 0.514 61 N N -1.388 117.319 118.700 0.011 0.000 2.238 61 N HA 0.153 4.900 4.740 0.011 0.000 0.222 61 N C -1.927 173.591 175.510 0.013 0.000 1.133 61 N CA -0.803 52.255 53.050 0.012 0.000 0.854 61 N CB 0.580 39.075 38.487 0.014 0.000 1.041 61 N HN 0.301 8.539 8.380 0.012 0.149 0.510 62 I N 0.589 121.166 120.570 0.012 0.000 2.301 62 I HA -0.014 4.164 4.170 0.014 0.000 0.292 62 I C -1.073 175.050 176.117 0.010 0.000 1.046 62 I CA -0.874 60.433 61.300 0.013 0.000 1.282 62 I CB -0.196 37.812 38.000 0.013 0.000 1.409 62 I HN -0.972 7.163 8.210 0.011 0.082 0.484 63 R N 8.686 129.192 120.500 0.010 0.000 2.229 63 R HA 0.372 4.717 4.340 0.007 0.000 0.328 63 R C -1.740 174.564 176.300 0.006 0.000 1.009 63 R CA -0.838 55.267 56.100 0.008 0.000 0.864 63 R CB 1.364 31.669 30.300 0.007 0.000 1.085 63 R HN -0.086 8.191 8.270 0.012 0.000 0.453 64 I N 5.523 126.096 120.570 0.005 0.000 2.474 64 I HA 0.296 4.469 4.170 0.005 0.000 0.294 64 I C -0.675 175.443 176.117 0.003 0.000 1.005 64 I CA -0.877 60.425 61.300 0.005 0.000 1.113 64 I CB 2.840 40.843 38.000 0.005 0.000 1.289 64 I HN 0.333 8.546 8.210 0.005 0.000 0.436 65 S N 6.556 122.257 115.700 0.002 0.000 2.511 65 S HA 0.256 4.727 4.470 0.001 0.000 0.233 65 S C -2.143 172.458 174.600 0.001 0.000 1.104 65 S CA -0.205 57.996 58.200 0.000 0.000 1.129 65 S CB 1.494 64.693 63.200 -0.002 0.000 1.159 65 S HN 0.203 8.515 8.310 0.002 0.000 0.451 66 Q N 7.510 127.312 119.800 0.002 0.000 2.260 66 Q HA 0.054 4.397 4.340 0.004 0.000 0.242 66 Q C -0.459 175.542 176.000 0.002 0.000 0.932 66 Q CA 0.212 56.017 55.803 0.004 0.000 0.891 66 Q CB 1.331 30.072 28.738 0.006 0.000 1.222 66 Q HN 0.316 8.587 8.270 0.003 0.000 0.453 67 E N 4.476 124.678 120.200 0.002 0.000 2.432 67 E HA 0.295 4.645 4.350 0.000 0.000 0.272 67 E C -1.732 174.869 176.600 0.002 0.000 0.937 67 E CA -0.593 55.807 56.400 0.000 0.000 0.812 67 E CB 2.519 32.217 29.700 -0.003 0.000 1.377 67 E HN 0.063 8.425 8.360 0.004 0.000 0.399 68 K N 2.707 123.109 120.400 0.003 0.000 2.098 68 K HA 0.465 4.949 4.320 0.005 -0.161 0.258 68 K C -0.633 175.968 176.600 0.002 0.000 0.973 68 K CA -1.050 55.239 56.287 0.005 0.000 0.898 68 K CB 2.341 34.846 32.500 0.008 0.000 1.057 68 K HN 0.231 8.483 8.250 0.003 0.000 0.447 69 Q N 3.169 122.970 119.800 0.001 0.000 2.487 69 Q HA 0.117 4.457 4.340 -0.000 0.000 0.234 69 Q C -1.665 174.334 176.000 -0.001 0.000 0.828 69 Q CA 0.234 56.036 55.803 -0.001 0.000 0.907 69 Q CB 2.078 30.814 28.738 -0.003 0.000 1.462 69 Q HN 0.159 8.629 8.270 0.002 -0.199 0.442 70 D N 6.471 126.871 120.400 -0.000 0.000 3.927 70 D HA -0.332 4.308 4.640 0.001 0.000 0.142 70 D C 0.243 176.543 176.300 -0.000 0.000 0.830 70 D CA 1.987 55.986 54.000 -0.001 0.000 1.091 70 D CB -0.946 39.852 40.800 -0.003 0.000 0.495 70 D HN 0.430 8.800 8.370 0.001 0.000 0.489 71 G N -1.957 106.841 108.800 -0.004 0.000 3.434 71 G HA2 0.034 3.993 3.960 -0.002 0.000 0.258 71 G HA3 0.034 3.989 3.960 -0.009 0.000 0.258 71 G C -2.099 172.794 174.900 -0.011 0.000 1.128 71 G CA -0.334 44.763 45.100 -0.006 0.000 0.792 71 G HN 0.134 8.421 8.290 -0.005 0.000 0.539 72 M N 1.787 121.382 119.600 -0.008 0.000 2.259 72 M HA 0.649 5.262 4.480 -0.015 -0.142 0.304 72 M C -2.858 173.439 176.300 -0.005 0.000 1.019 72 M CA -0.378 54.916 55.300 -0.010 0.000 0.922 72 M CB 3.254 35.847 32.600 -0.012 0.000 1.600 72 M HN 0.017 8.098 8.290 -0.005 0.206 0.433 73 D N 6.277 126.675 120.400 -0.004 0.000 2.481 73 D HA 0.692 5.476 4.640 0.003 -0.142 0.244 73 D C -1.663 174.637 176.300 0.000 0.000 1.057 73 D CA -1.310 52.692 54.000 0.003 0.000 0.848 73 D CB 4.441 45.249 40.800 0.013 0.000 1.388 73 D HN 0.042 8.407 8.370 -0.008 0.000 0.475 74 V N 1.014 120.928 119.914 0.001 0.000 2.524 74 V HA 0.553 4.881 4.120 -0.002 -0.209 0.297 74 V C -1.871 174.224 176.094 0.001 0.000 1.035 74 V CA -1.320 60.979 62.300 -0.002 0.000 0.867 74 V CB 2.666 34.484 31.823 -0.007 0.000 1.004 74 V HN 0.916 8.995 8.190 0.002 0.112 0.426 75 L N 7.926 129.150 121.223 0.003 0.000 2.276 75 L HA 0.347 4.807 4.340 0.004 -0.118 0.286 75 L C -1.804 175.066 176.870 0.001 0.000 1.024 75 L CA -1.413 53.429 54.840 0.004 0.000 0.826 75 L CB 1.920 43.985 42.059 0.011 0.000 1.211 75 L HN 0.154 8.387 8.230 0.004 0.000 0.422 76 E N 7.289 127.487 120.200 -0.002 0.000 2.130 76 E HA 0.187 4.533 4.350 -0.007 0.000 0.284 76 E C -2.294 174.305 176.600 -0.002 0.000 1.018 76 E CA -0.803 55.594 56.400 -0.006 0.000 0.817 76 E CB 1.946 31.640 29.700 -0.010 0.000 1.078 76 E HN 0.389 8.748 8.360 -0.002 0.000 0.396 77 L N 7.047 128.270 121.223 0.000 0.000 2.356 77 L HA 0.604 5.122 4.340 0.004 -0.175 0.277 77 L C -2.639 174.235 176.870 0.006 0.000 0.996 77 L CA -0.949 53.893 54.840 0.004 0.000 0.822 77 L CB 3.726 45.789 42.059 0.007 0.000 1.256 77 L HN -0.263 7.966 8.230 -0.001 0.000 0.413 78 N N 6.189 124.893 118.700 0.008 0.000 2.399 78 N HA 0.749 5.703 4.740 0.016 -0.205 0.284 78 N C -1.632 173.888 175.510 0.017 0.000 1.025 78 N CA -0.936 52.122 53.050 0.013 0.000 0.885 78 N CB 3.396 41.889 38.487 0.010 0.000 1.339 78 N HN -0.131 8.253 8.380 0.007 0.000 0.487 79 I N 5.340 125.923 120.570 0.022 0.000 2.474 79 I HA 0.482 4.664 4.170 0.020 0.000 0.294 79 I C -1.028 175.105 176.117 0.026 0.000 1.005 79 I CA -1.672 59.642 61.300 0.023 0.000 1.113 79 I CB 3.067 41.082 38.000 0.024 0.000 1.289 79 I HN 1.056 9.172 8.210 0.025 0.109 0.436 80 T N 8.330 122.899 114.554 0.024 0.000 2.770 80 T HA 0.235 4.602 4.350 0.029 0.000 0.297 80 T C -0.983 173.731 174.700 0.023 0.000 0.997 80 T CA -0.271 61.844 62.100 0.025 0.000 0.949 80 T CB 0.370 69.251 68.868 0.022 0.000 0.941 80 T HN 0.006 8.259 8.240 0.021 0.000 0.457 81 L N 7.166 128.404 121.223 0.025 0.000 2.361 81 L HA 0.267 4.621 4.340 0.024 0.000 0.278 81 L C -1.427 175.454 176.870 0.019 0.000 1.113 81 L CA -2.089 52.765 54.840 0.023 0.000 0.849 81 L CB -0.022 42.052 42.059 0.025 0.000 1.155 81 L HN 0.370 8.522 8.230 0.027 0.095 0.452 82 P HA 0.150 4.577 4.420 0.013 0.000 0.279 82 P C -1.401 175.906 177.300 0.011 0.000 1.282 82 P CA -1.050 62.057 63.100 0.013 0.000 0.788 82 P CB 0.607 32.314 31.700 0.012 0.000 1.139 83 E N -2.934 117.271 120.200 0.009 0.000 2.210 83 E HA 0.215 4.569 4.350 0.007 0.000 0.266 83 E C -0.915 175.688 176.600 0.005 0.000 0.883 83 E CA -0.679 55.725 56.400 0.007 0.000 0.761 83 E CB 0.684 30.387 29.700 0.006 0.000 1.156 83 E HN 0.171 8.536 8.360 0.008 0.000 0.412 84 Q N 1.304 121.106 119.800 0.004 0.000 2.392 84 Q HA 0.012 4.353 4.340 0.002 0.000 0.246 84 Q C -0.349 175.651 176.000 0.001 0.000 0.705 84 Q CA -0.120 55.684 55.803 0.003 0.000 1.040 84 Q CB -0.286 28.453 28.738 0.003 0.000 1.404 84 Q HN 0.199 8.472 8.270 0.005 0.000 0.359 85 K N 2.158 122.559 120.400 0.002 0.000 2.057 85 K HA -0.179 4.141 4.320 0.000 0.000 0.207 85 K C -0.066 176.534 176.600 -0.001 0.000 1.049 85 K CA 1.464 57.752 56.287 0.001 0.000 0.931 85 K CB 0.096 32.597 32.500 0.001 0.000 0.714 85 K HN 0.001 8.252 8.250 0.002 0.000 0.440 86 K N -1.113 119.287 120.400 -0.000 0.000 7.076 86 K HA -0.210 4.110 4.320 -0.000 0.000 0.574 86 K C -0.617 175.982 176.600 -0.001 0.000 2.583 86 K CA 0.075 56.362 56.287 -0.001 0.000 2.032 86 K CB 0.390 32.889 32.500 -0.001 0.000 2.232 86 K HN -0.455 7.795 8.250 0.000 0.000 0.189 87 V N -1.621 118.292 119.914 -0.001 0.000 3.996 87 V HA -0.204 3.916 4.120 -0.001 0.000 0.296 87 V C -0.495 175.598 176.094 -0.002 0.000 1.074 87 V CA 0.425 62.724 62.300 -0.001 0.000 1.132 87 V CB 0.436 32.258 31.823 -0.001 0.000 1.161 87 V HN -0.181 8.009 8.190 -0.001 0.000 0.475 88 L N 1.610 122.832 121.223 -0.002 0.000 2.264 88 L HA 0.208 4.546 4.340 -0.003 0.000 0.289 88 L C -0.270 176.599 176.870 -0.002 0.000 1.044 88 L CA -0.246 54.593 54.840 -0.002 0.000 0.807 88 L CB -0.295 41.763 42.059 -0.002 0.000 1.192 88 L HN 0.079 8.308 8.230 -0.002 0.000 0.425 89 E N 0.000 120.198 120.200 -0.003 0.000 2.725 89 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 89 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 89 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 89 E HN 0.000 8.358 8.360 -0.003 0.000 0.440