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 1hue_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKTELINAV AETSGLSKKD ATKAVDAVFD SITEALRKGD KVQLIGFGNF DATA SEQUENCE EVRERAARKG RNPQTGEEME IPASKVPAFK PGKALKDAVK 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 4.470 4.480 -0.017 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 N N -1.307 117.372 118.700 -0.035 0.000 2.351 2 N HA -0.038 4.677 4.740 -0.043 0.000 0.327 2 N C -0.771 174.713 175.510 -0.044 0.000 0.832 2 N CA 0.475 53.503 53.050 -0.036 0.000 0.596 2 N CB 2.745 41.217 38.487 -0.025 0.000 2.321 2 N HN 0.389 8.744 8.380 -0.042 0.000 1.009 3 K N -2.565 117.814 120.400 -0.036 0.000 3.261 3 K HA -0.053 4.248 4.320 -0.032 0.000 0.298 3 K C -1.042 175.556 176.600 -0.004 0.000 0.815 3 K CA 1.379 57.650 56.287 -0.027 0.000 1.271 3 K CB -0.645 31.837 32.500 -0.029 0.000 1.261 3 K HN -0.414 7.819 8.250 -0.028 0.000 0.683 4 T N 0.307 114.858 114.554 -0.005 0.000 3.010 4 T HA -0.126 4.228 4.350 0.006 0.000 0.252 4 T C 0.811 175.511 174.700 0.001 0.000 1.047 4 T CA 3.473 65.573 62.100 0.001 0.000 1.140 4 T CB -0.101 68.766 68.868 -0.002 0.000 0.885 4 T HN -0.104 8.130 8.240 -0.010 0.000 0.464 5 E N 1.507 121.704 120.200 -0.004 0.000 2.267 5 E HA -0.251 4.097 4.350 -0.002 0.000 0.197 5 E C 2.143 178.743 176.600 0.000 0.000 0.998 5 E CA 2.609 59.007 56.400 -0.004 0.000 0.830 5 E CB -1.012 28.683 29.700 -0.008 0.000 0.751 5 E HN 0.027 8.382 8.360 -0.008 0.000 0.491 6 L N -1.630 119.596 121.223 0.005 0.000 1.994 6 L HA -0.274 4.078 4.340 0.020 0.000 0.208 6 L C 2.038 178.923 176.870 0.026 0.000 1.071 6 L CA 2.868 57.720 54.840 0.021 0.000 0.745 6 L CB -0.219 41.857 42.059 0.029 0.000 0.892 6 L HN -0.188 7.854 8.230 0.002 0.189 0.431 7 I N -1.657 118.927 120.570 0.023 0.000 2.118 7 I HA -0.693 3.492 4.170 0.025 0.000 0.241 7 I C 1.914 178.038 176.117 0.011 0.000 1.070 7 I CA 4.196 65.507 61.300 0.019 0.000 1.327 7 I CB -0.641 37.369 38.000 0.016 0.000 1.034 7 I HN -0.820 7.309 8.210 0.019 0.092 0.405 8 N N -1.515 117.189 118.700 0.007 0.000 2.289 8 N HA -0.278 4.464 4.740 0.003 0.000 0.184 8 N C 2.053 177.565 175.510 0.002 0.000 1.016 8 N CA 3.049 56.100 53.050 0.003 0.000 0.872 8 N CB -0.322 38.166 38.487 0.001 0.000 0.973 8 N HN -0.353 8.031 8.380 0.007 0.000 0.433 9 A N 0.899 123.721 122.820 0.003 0.000 1.873 9 A HA -0.227 4.091 4.320 -0.003 0.000 0.215 9 A C 1.460 179.043 177.584 -0.001 0.000 1.186 9 A CA 2.917 54.954 52.037 -0.001 0.000 0.616 9 A CB -0.263 18.737 19.000 -0.000 0.000 0.823 9 A HN -0.537 7.448 8.150 0.006 0.168 0.442 10 V N -0.724 119.193 119.914 0.004 0.000 2.270 10 V HA -0.302 3.816 4.120 -0.003 0.000 0.245 10 V C 2.386 178.479 176.094 -0.001 0.000 1.043 10 V CA 2.179 64.481 62.300 0.002 0.000 1.014 10 V CB -1.303 30.525 31.823 0.009 0.000 0.645 10 V HN -0.538 7.658 8.190 0.010 0.000 0.447 11 A N -2.507 120.314 122.820 0.002 0.000 2.015 11 A HA -0.315 4.005 4.320 -0.001 0.000 0.219 11 A C 1.682 179.265 177.584 -0.001 0.000 1.163 11 A CA 2.934 54.971 52.037 0.000 0.000 0.646 11 A CB -0.741 18.260 19.000 0.002 0.000 0.806 11 A HN -0.237 7.915 8.150 0.005 0.000 0.448 12 E N -2.628 117.571 120.200 -0.002 0.000 2.051 12 E HA -0.200 4.148 4.350 -0.002 0.000 0.189 12 E C 1.854 178.452 176.600 -0.005 0.000 0.979 12 E CA 2.148 58.546 56.400 -0.003 0.000 0.803 12 E CB 0.126 29.824 29.700 -0.003 0.000 0.761 12 E HN -0.435 7.791 8.360 -0.001 0.133 0.451 13 T N -3.765 110.785 114.554 -0.006 0.000 3.007 13 T HA -0.153 4.193 4.350 -0.008 0.000 0.270 13 T C 0.962 175.657 174.700 -0.008 0.000 1.107 13 T CA 1.960 64.055 62.100 -0.009 0.000 1.118 13 T CB 0.336 69.197 68.868 -0.013 0.000 0.889 13 T HN -0.119 8.117 8.240 -0.006 0.000 0.506 14 S N -0.434 115.262 115.700 -0.007 0.000 2.670 14 S HA 0.179 4.645 4.470 -0.007 0.000 0.241 14 S C 0.198 174.795 174.600 -0.005 0.000 1.077 14 S CA -0.227 57.969 58.200 -0.006 0.000 0.899 14 S CB 0.853 64.048 63.200 -0.008 0.000 0.835 14 S HN -0.490 7.726 8.310 -0.006 0.091 0.481 15 G N 3.634 112.432 108.800 -0.004 0.000 2.324 15 G HA2 -0.315 3.737 3.960 -0.002 0.000 0.292 15 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.292 15 G C -0.380 174.518 174.900 -0.003 0.000 1.079 15 G CA 0.459 45.557 45.100 -0.003 0.000 1.026 15 G HN -0.268 8.020 8.290 -0.004 0.000 0.506 16 L N -3.013 118.208 121.223 -0.003 0.000 2.583 16 L HA 0.603 4.941 4.340 -0.003 0.000 0.165 16 L C -0.349 176.520 176.870 -0.001 0.000 1.560 16 L CA -0.729 54.109 54.840 -0.002 0.000 3.120 16 L CB 0.108 42.165 42.059 -0.004 0.000 2.974 16 L HN -0.208 8.020 8.230 -0.002 0.000 0.955 17 S N -0.715 114.985 115.700 -0.000 0.000 2.599 17 S HA 0.228 4.698 4.470 0.000 0.000 0.287 17 S C 0.683 175.285 174.600 0.002 0.000 1.105 17 S CA -1.032 57.168 58.200 0.001 0.000 0.899 17 S CB 2.091 65.292 63.200 0.000 0.000 1.100 17 S HN -0.279 8.030 8.310 -0.001 0.000 0.482 18 K N 4.154 124.556 120.400 0.003 0.000 2.057 18 K HA -0.313 4.010 4.320 0.005 0.000 0.207 18 K C 2.031 178.635 176.600 0.006 0.000 1.049 18 K CA 3.346 59.636 56.287 0.004 0.000 0.931 18 K CB -0.322 32.180 32.500 0.004 0.000 0.714 18 K HN 0.443 8.694 8.250 0.002 0.000 0.440 19 K N -0.342 120.060 120.400 0.005 0.000 2.063 19 K HA -0.284 4.040 4.320 0.007 0.000 0.208 19 K C 1.655 178.258 176.600 0.005 0.000 1.048 19 K CA 3.512 59.802 56.287 0.005 0.000 0.928 19 K CB -0.508 31.994 32.500 0.003 0.000 0.713 19 K HN 0.206 8.458 8.250 0.003 0.000 0.442 20 D N -2.299 118.103 120.400 0.003 0.000 2.178 20 D HA -0.206 4.435 4.640 0.001 0.000 0.202 20 D C 1.864 178.166 176.300 0.004 0.000 0.974 20 D CA 3.314 57.315 54.000 0.002 0.000 0.841 20 D CB -0.276 40.523 40.800 -0.001 0.000 0.953 20 D HN 0.062 8.333 8.370 0.003 0.100 0.478 21 A N -0.267 122.557 122.820 0.007 0.000 1.929 21 A HA -0.151 4.175 4.320 0.010 0.000 0.216 21 A C 1.965 179.563 177.584 0.023 0.000 1.176 21 A CA 3.155 55.199 52.037 0.013 0.000 0.628 21 A CB -0.469 18.538 19.000 0.011 0.000 0.816 21 A HN 0.109 8.263 8.150 0.006 0.000 0.444 22 T N 1.599 116.166 114.554 0.022 0.000 2.674 22 T HA -0.408 3.964 4.350 0.037 0.000 0.265 22 T C 2.063 176.782 174.700 0.033 0.000 1.039 22 T CA 5.212 67.329 62.100 0.028 0.000 1.150 22 T CB -0.491 68.389 68.868 0.019 0.000 0.864 22 T HN -0.252 7.997 8.240 0.015 0.000 0.427 23 K N 0.431 120.843 120.400 0.020 0.000 2.009 23 K HA -0.318 4.012 4.320 0.018 0.000 0.210 23 K C 1.422 178.028 176.600 0.010 0.000 1.049 23 K CA 3.221 59.517 56.287 0.014 0.000 0.929 23 K CB -0.165 32.338 32.500 0.005 0.000 0.714 23 K HN -0.611 7.648 8.250 0.015 0.000 0.440 24 A N -3.124 119.699 122.820 0.004 0.000 1.972 24 A HA -0.112 4.190 4.320 -0.029 0.000 0.219 24 A C 2.124 179.694 177.584 -0.023 0.000 1.169 24 A CA 2.373 54.401 52.037 -0.015 0.000 0.635 24 A CB -0.050 18.943 19.000 -0.013 0.000 0.810 24 A HN -0.514 7.640 8.150 0.007 0.000 0.446 25 V N -0.728 119.210 119.914 0.040 0.000 2.237 25 V HA -0.495 3.686 4.120 0.102 0.000 0.245 25 V C 0.894 177.082 176.094 0.158 0.000 1.046 25 V CA 4.890 67.279 62.300 0.149 0.000 1.007 25 V CB 0.144 32.088 31.823 0.200 0.000 0.638 25 V HN -0.445 7.773 8.190 0.048 0.000 0.445 26 D N -1.837 118.636 120.400 0.121 0.000 2.395 26 D HA -0.121 4.608 4.640 0.147 0.000 0.250 26 D C -0.607 175.703 176.300 0.016 0.000 1.203 26 D CA 1.556 55.609 54.000 0.089 0.000 0.872 26 D CB -0.096 40.747 40.800 0.071 0.000 0.941 26 D HN -0.634 7.796 8.370 0.100 0.000 0.504 27 A N -2.324 120.475 122.820 -0.034 0.000 1.964 27 A HA 0.027 4.318 4.320 -0.048 0.000 0.198 27 A C 0.588 178.088 177.584 -0.140 0.000 1.599 27 A CA 1.055 53.051 52.037 -0.069 0.000 0.968 27 A CB 0.758 19.724 19.000 -0.057 0.000 1.029 27 A HN -0.303 7.572 8.150 -0.027 0.259 0.508 28 V N 1.270 121.026 119.914 -0.263 0.000 2.214 28 V HA -0.397 3.537 4.120 -0.310 0.000 0.244 28 V C 1.931 177.753 176.094 -0.454 0.000 1.045 28 V CA 3.137 65.158 62.300 -0.465 0.000 0.993 28 V CB -0.594 30.706 31.823 -0.871 0.000 0.633 28 V HN -0.423 7.625 8.190 -0.238 0.000 0.449 29 F N -3.117 116.814 119.950 -0.032 0.000 2.373 29 F HA -0.335 4.130 4.527 -0.103 0.000 0.300 29 F C 2.593 178.356 175.800 -0.062 0.000 1.080 29 F CA 2.881 60.847 58.000 -0.057 0.000 1.417 29 F CB -1.417 37.569 39.000 -0.023 0.000 1.070 29 F HN -0.103 7.728 8.300 -0.781 0.000 0.546 30 D N -1.208 119.205 120.400 0.022 0.000 2.162 30 D HA -0.216 4.440 4.640 0.027 0.000 0.205 30 D C 1.648 177.930 176.300 -0.031 0.000 0.964 30 D CA 2.992 56.995 54.000 0.005 0.000 0.847 30 D CB 0.072 40.873 40.800 0.002 0.000 0.988 30 D HN -0.024 8.276 8.370 -0.029 0.053 0.480 31 S N -0.492 115.169 115.700 -0.064 0.000 2.423 31 S HA -0.201 4.238 4.470 -0.051 0.000 0.231 31 S C 2.072 176.615 174.600 -0.095 0.000 1.014 31 S CA 3.327 61.484 58.200 -0.072 0.000 0.965 31 S CB -0.025 63.128 63.200 -0.079 0.000 0.785 31 S HN -0.540 7.721 8.310 -0.082 0.000 0.495 32 I N 0.837 121.322 120.570 -0.141 0.000 2.233 32 I HA -0.303 3.724 4.170 -0.238 0.000 0.243 32 I C 1.357 177.382 176.117 -0.152 0.000 1.093 32 I CA 3.717 64.881 61.300 -0.227 0.000 1.380 32 I CB -0.386 37.362 38.000 -0.419 0.000 1.067 32 I HN -0.413 7.702 8.210 -0.157 0.000 0.413 33 T N 0.807 115.314 114.554 -0.079 0.000 2.759 33 T HA -0.404 3.926 4.350 -0.034 0.000 0.269 33 T C 2.235 176.919 174.700 -0.027 0.000 1.042 33 T CA 4.683 66.762 62.100 -0.034 0.000 1.140 33 T CB -0.531 68.337 68.868 -0.000 0.000 0.864 33 T HN -0.554 7.652 8.240 -0.058 0.000 0.455 34 E N -0.101 120.081 120.200 -0.031 0.000 2.150 34 E HA -0.244 4.097 4.350 -0.015 0.000 0.193 34 E C 1.815 178.398 176.600 -0.027 0.000 0.985 34 E CA 2.368 58.754 56.400 -0.024 0.000 0.814 34 E CB -0.401 29.285 29.700 -0.023 0.000 0.752 34 E HN -0.501 7.793 8.360 -0.042 0.041 0.466 35 A N 0.464 123.258 122.820 -0.044 0.000 1.832 35 A HA -0.285 4.021 4.320 -0.022 0.000 0.214 35 A C 1.868 179.442 177.584 -0.018 0.000 1.200 35 A CA 3.101 55.117 52.037 -0.035 0.000 0.610 35 A CB -0.523 18.445 19.000 -0.054 0.000 0.842 35 A HN -0.548 7.403 8.150 -0.064 0.160 0.444 36 L N -1.795 119.415 121.223 -0.022 0.000 2.046 36 L HA -0.248 4.108 4.340 0.025 0.000 0.208 36 L C 2.882 179.759 176.870 0.011 0.000 1.077 36 L CA 2.320 57.166 54.840 0.009 0.000 0.747 36 L CB -1.788 40.284 42.059 0.021 0.000 0.896 36 L HN 0.292 8.489 8.230 -0.056 0.000 0.432 37 R N -0.259 120.243 120.500 0.003 0.000 2.105 37 R HA -0.271 4.075 4.340 0.011 0.000 0.239 37 R C 1.066 177.369 176.300 0.005 0.000 1.135 37 R CA 2.734 58.837 56.100 0.005 0.000 0.967 37 R CB -0.016 30.285 30.300 0.002 0.000 0.861 37 R HN -0.167 7.996 8.270 -0.007 0.104 0.442 38 K N -3.121 117.280 120.400 0.001 0.000 2.437 38 K HA 0.022 4.344 4.320 0.003 0.000 0.198 38 K C -0.612 175.991 176.600 0.005 0.000 1.024 38 K CA -0.504 55.784 56.287 0.002 0.000 1.148 38 K CB 0.144 32.643 32.500 -0.002 0.000 0.860 38 K HN -0.727 7.368 8.250 -0.002 0.154 0.515 39 G N 0.405 109.210 108.800 0.009 0.000 2.298 39 G HA2 -0.439 3.531 3.960 0.017 0.000 0.287 39 G HA3 -0.439 3.527 3.960 0.011 0.000 0.287 39 G C -0.995 173.913 174.900 0.013 0.000 1.075 39 G CA 0.390 45.498 45.100 0.013 0.000 0.960 39 G HN -0.477 7.744 8.290 0.010 0.075 0.502 40 D N 0.529 120.937 120.400 0.013 0.000 2.619 40 D HA 0.226 4.873 4.640 0.013 0.000 0.241 40 D C -0.896 175.417 176.300 0.022 0.000 1.087 40 D CA -0.492 53.515 54.000 0.012 0.000 0.851 40 D CB 3.561 44.363 40.800 0.002 0.000 1.474 40 D HN 0.046 8.339 8.370 0.010 0.083 0.478 41 K N 1.516 121.933 120.400 0.028 0.000 2.218 41 K HA 0.074 4.541 4.320 0.067 -0.107 0.276 41 K C -0.541 176.086 176.600 0.045 0.000 1.022 41 K CA -0.021 56.295 56.287 0.047 0.000 0.946 41 K CB 0.961 33.486 32.500 0.042 0.000 1.000 41 K HN 0.148 8.411 8.250 0.021 0.000 0.468 42 V N 2.309 122.271 119.914 0.080 0.000 5.209 42 V HA 0.001 4.140 4.120 0.030 0.000 0.273 42 V C -0.122 176.034 176.094 0.102 0.000 1.376 42 V CA -1.438 60.909 62.300 0.079 0.000 0.689 42 V CB 0.488 32.362 31.823 0.085 0.000 1.297 42 V HN -0.123 8.137 8.190 0.117 0.000 0.391 43 Q N -2.415 117.471 119.800 0.144 0.000 2.927 43 Q HA 0.013 4.445 4.340 0.154 0.000 0.217 43 Q C -1.937 174.153 176.000 0.150 0.000 1.015 43 Q CA -0.071 55.807 55.803 0.125 0.000 1.037 43 Q CB 1.792 30.571 28.738 0.067 0.000 2.023 43 Q HN -0.068 8.327 8.270 0.207 0.000 0.513 44 L N 1.899 123.216 121.223 0.157 0.000 2.504 44 L HA 0.388 4.831 4.340 0.172 0.000 0.265 44 L C -1.265 175.690 176.870 0.141 0.000 0.975 44 L CA -0.590 54.370 54.840 0.201 0.000 0.864 44 L CB 2.296 44.582 42.059 0.377 0.000 1.212 44 L HN 0.348 8.645 8.230 0.111 0.000 0.416 45 I N 3.254 123.890 120.570 0.110 0.000 2.575 45 I HA 0.023 4.222 4.170 0.048 0.000 0.285 45 I C 1.249 177.429 176.117 0.105 0.000 1.085 45 I CA 0.516 61.862 61.300 0.075 0.000 1.403 45 I CB 0.858 38.889 38.000 0.051 0.000 1.409 45 I HN 0.203 8.476 8.210 0.105 0.000 0.557 46 G N 7.384 116.228 108.800 0.073 0.000 2.179 46 G HA2 -0.371 3.619 3.960 0.049 0.000 0.257 46 G HA3 -0.371 3.647 3.960 0.097 0.000 0.257 46 G C -1.575 173.427 174.900 0.170 0.000 1.010 46 G CA 0.679 45.834 45.100 0.091 0.000 0.736 46 G HN 0.648 8.962 8.290 0.039 0.000 0.513 47 F N -1.828 118.127 119.950 0.009 0.000 2.149 47 F HA 0.018 4.569 4.527 0.041 0.000 0.332 47 F C -2.622 173.165 175.800 -0.020 0.000 0.892 47 F CA 0.386 58.408 58.000 0.038 0.000 1.098 47 F CB 2.814 41.870 39.000 0.094 0.000 1.247 47 F HN -0.852 7.446 8.300 0.136 0.083 0.627 48 G N -3.003 105.547 108.800 -0.416 0.000 2.733 48 G HA2 0.072 3.658 3.960 -1.097 0.000 0.297 48 G HA3 0.072 3.577 3.960 -0.758 0.000 0.297 48 G C -3.181 171.505 174.900 -0.356 0.000 1.452 48 G CA 0.648 45.317 45.100 -0.717 0.000 0.940 48 G HN -0.488 7.748 8.290 -0.089 0.000 0.547 49 N N 2.302 120.716 118.700 -0.477 0.000 2.573 49 N HA 0.419 5.163 4.740 0.006 0.000 0.262 49 N C -1.085 174.361 175.510 -0.107 0.000 1.029 49 N CA -1.576 51.378 53.050 -0.160 0.000 0.882 49 N CB 2.015 40.423 38.487 -0.132 0.000 1.204 49 N HN -0.351 7.552 8.380 -0.795 0.000 0.519 50 F N 3.059 123.004 119.950 -0.009 0.000 2.389 50 F HA 0.114 4.809 4.527 0.054 -0.136 0.337 50 F C -0.479 175.340 175.800 0.032 0.000 1.112 50 F CA 0.470 58.508 58.000 0.063 0.000 1.192 50 F CB 1.507 40.602 39.000 0.160 0.000 1.185 50 F HN 0.532 9.095 8.300 0.438 0.000 0.552 51 E N -1.974 118.373 120.200 0.246 0.000 2.416 51 E HA 0.282 4.718 4.350 0.142 0.000 0.280 51 E C -2.243 174.429 176.600 0.120 0.000 1.055 51 E CA -1.267 55.218 56.400 0.141 0.000 0.825 51 E CB 3.610 33.356 29.700 0.077 0.000 1.312 51 E HN -0.052 8.477 8.360 0.280 0.000 0.452 52 V N -0.022 119.941 119.914 0.081 0.000 2.837 52 V HA 0.301 4.655 4.120 0.080 -0.186 0.310 52 V C -0.078 176.044 176.094 0.045 0.000 1.059 52 V CA -1.901 60.439 62.300 0.065 0.000 1.004 52 V CB 2.511 34.365 31.823 0.052 0.000 1.045 52 V HN 0.267 8.497 8.190 0.067 0.000 0.465 53 R N 4.649 125.173 120.500 0.040 0.000 2.352 53 R HA 0.266 4.621 4.340 0.024 0.000 0.304 53 R C -1.155 175.159 176.300 0.023 0.000 1.104 53 R CA -1.926 54.191 56.100 0.028 0.000 0.991 53 R CB 0.204 30.520 30.300 0.026 0.000 1.140 53 R HN 0.353 8.620 8.270 0.045 0.029 0.540 54 E N 6.404 126.616 120.200 0.019 0.000 2.070 54 E HA 0.025 4.553 4.350 0.017 -0.168 0.282 54 E C -0.381 176.227 176.600 0.013 0.000 1.104 54 E CA -0.565 55.845 56.400 0.016 0.000 0.876 54 E CB -0.763 28.946 29.700 0.014 0.000 1.055 54 E HN 0.357 8.728 8.360 0.019 0.000 0.401 55 R N 2.867 123.374 120.500 0.012 0.000 2.694 55 R HA -0.091 4.255 4.340 0.009 0.000 0.268 55 R C 0.218 176.522 176.300 0.008 0.000 1.061 55 R CA -0.082 56.024 56.100 0.010 0.000 1.133 55 R CB 0.443 30.748 30.300 0.010 0.000 1.020 55 R HN -0.336 7.942 8.270 0.013 0.000 0.475 56 A N 1.450 124.274 122.820 0.007 0.000 2.410 56 A HA -0.036 4.287 4.320 0.006 0.000 0.292 56 A C -0.468 177.119 177.584 0.005 0.000 1.232 56 A CA -0.487 51.553 52.037 0.005 0.000 0.893 56 A CB -0.758 18.244 19.000 0.004 0.000 1.131 56 A HN 0.366 8.520 8.150 0.006 0.000 0.530 57 A N 5.964 128.787 122.820 0.005 0.000 2.573 57 A HA -0.202 4.208 4.320 0.005 -0.087 0.250 57 A C 0.139 177.725 177.584 0.004 0.000 1.049 57 A CA 0.657 52.697 52.037 0.005 0.000 0.767 57 A CB 0.396 19.399 19.000 0.005 0.000 0.965 57 A HN -0.083 8.070 8.150 0.006 0.000 0.514 58 R N 4.566 125.068 120.500 0.004 0.000 2.611 58 R HA 0.006 4.348 4.340 0.003 0.000 0.243 58 R C -0.530 175.771 176.300 0.003 0.000 1.260 58 R CA -0.986 55.116 56.100 0.003 0.000 1.095 58 R CB 1.112 31.414 30.300 0.003 0.000 1.259 58 R HN -0.166 8.106 8.270 0.004 0.000 0.575 59 K N -0.346 120.056 120.400 0.002 0.000 2.545 59 K HA 0.315 4.636 4.320 0.002 0.000 0.252 59 K C -1.281 175.321 176.600 0.002 0.000 0.948 59 K CA -0.892 55.397 56.287 0.002 0.000 0.827 59 K CB 1.943 34.445 32.500 0.002 0.000 1.128 59 K HN 0.084 8.336 8.250 0.002 0.000 0.429 60 G N 2.978 111.779 108.800 0.002 0.000 2.660 60 G HA2 0.266 4.430 3.960 0.002 0.000 0.305 60 G HA3 0.266 4.227 3.960 0.002 0.000 0.305 60 G C -2.602 172.299 174.900 0.002 0.000 1.329 60 G CA -0.516 44.585 45.100 0.002 0.000 1.000 60 G HN 0.490 8.782 8.290 0.002 0.000 0.514 61 R N 5.291 125.792 120.500 0.002 0.000 2.515 61 R HA 0.282 4.807 4.340 0.001 -0.184 0.278 61 R C -1.021 175.279 176.300 0.001 0.000 1.107 61 R CA -0.157 55.944 56.100 0.001 0.000 0.945 61 R CB 2.441 32.742 30.300 0.001 0.000 1.219 61 R HN 0.006 8.277 8.270 0.002 0.000 0.434 62 N N 5.134 123.835 118.700 0.001 0.000 2.255 62 N HA -0.373 4.497 4.740 0.001 -0.129 0.167 62 N C -1.102 174.409 175.510 0.001 0.000 0.511 62 N CA 3.910 56.960 53.050 0.001 0.000 1.462 62 N CB -2.963 35.524 38.487 0.001 0.000 1.370 62 N HN 0.468 8.849 8.380 0.001 0.000 0.407 63 P HA -0.128 4.293 4.420 0.001 0.000 0.219 63 P C -0.118 177.183 177.300 0.001 0.000 1.146 63 P CA 2.236 65.336 63.100 0.001 0.000 0.808 63 P CB -0.251 31.450 31.700 0.001 0.000 0.779 64 Q N -2.100 117.701 119.800 0.001 0.000 2.134 64 Q HA -0.119 4.221 4.340 0.001 0.000 0.195 64 Q C 0.994 176.995 176.000 0.001 0.000 0.958 64 Q CA 1.693 57.496 55.803 0.001 0.000 0.840 64 Q CB -0.191 28.548 28.738 0.001 0.000 0.918 64 Q HN -0.124 8.109 8.270 0.001 0.038 0.467 65 T N -7.541 107.014 114.554 0.001 0.000 2.964 65 T HA 0.153 4.504 4.350 0.001 0.000 0.250 65 T C 0.519 175.220 174.700 0.001 0.000 0.982 65 T CA -0.251 61.850 62.100 0.001 0.000 0.959 65 T CB 2.323 71.192 68.868 0.002 0.000 1.141 65 T HN -0.266 7.975 8.240 0.001 0.000 0.494 66 G N 2.930 111.731 108.800 0.001 0.000 3.211 66 G HA2 -0.305 3.705 3.960 0.001 0.000 0.206 66 G HA3 -0.305 3.655 3.960 0.001 0.000 0.206 66 G C -1.277 173.624 174.900 0.001 0.000 1.418 66 G CA 0.171 45.272 45.100 0.001 0.000 0.958 66 G HN -0.235 7.994 8.290 0.001 0.061 0.567 67 E N 3.347 123.548 120.200 0.001 0.000 2.216 67 E HA 0.114 4.465 4.350 0.001 0.000 0.279 67 E C -0.986 175.615 176.600 0.001 0.000 0.997 67 E CA -1.778 54.623 56.400 0.001 0.000 0.817 67 E CB 1.157 30.858 29.700 0.001 0.000 1.096 67 E HN -0.174 8.119 8.360 0.001 0.068 0.393 68 E N 5.069 125.270 120.200 0.001 0.000 2.217 68 E HA -0.106 4.245 4.350 0.001 0.000 0.279 68 E C -0.883 175.718 176.600 0.002 0.000 1.068 68 E CA -0.495 55.905 56.400 0.001 0.000 0.882 68 E CB -0.702 28.998 29.700 0.001 0.000 1.039 68 E HN 0.222 8.583 8.360 0.001 0.000 0.418 69 M N 2.335 121.936 119.600 0.002 0.000 2.426 69 M HA 0.349 4.830 4.480 0.002 0.000 0.289 69 M C -2.643 173.658 176.300 0.002 0.000 1.168 69 M CA -0.724 54.577 55.300 0.002 0.000 0.933 69 M CB 3.141 35.742 32.600 0.002 0.000 1.750 69 M HN 0.104 8.395 8.290 0.002 0.000 0.494 70 E N 3.048 123.250 120.200 0.002 0.000 2.223 70 E HA 0.209 4.683 4.350 0.003 -0.122 0.282 70 E C -1.358 175.243 176.600 0.003 0.000 1.046 70 E CA -1.078 55.323 56.400 0.003 0.000 0.857 70 E CB 0.276 29.978 29.700 0.003 0.000 1.055 70 E HN 0.209 8.571 8.360 0.002 0.000 0.409 71 I N 5.858 126.430 120.570 0.003 0.000 2.421 71 I HA 0.138 4.310 4.170 0.003 0.000 0.291 71 I C -1.298 174.821 176.117 0.004 0.000 1.089 71 I CA -2.522 58.780 61.300 0.003 0.000 1.354 71 I CB -0.443 37.559 38.000 0.003 0.000 1.413 71 I HN -0.283 7.820 8.210 0.003 0.109 0.513 72 P HA 0.005 4.428 4.420 0.005 0.000 0.269 72 P C -0.685 176.618 177.300 0.006 0.000 1.217 72 P CA 0.003 63.106 63.100 0.005 0.000 0.783 72 P CB 0.279 31.982 31.700 0.005 0.000 0.898 73 A N 2.002 124.826 122.820 0.006 0.000 2.310 73 A HA -0.034 4.290 4.320 0.008 0.000 0.260 73 A C -0.772 176.818 177.584 0.009 0.000 1.112 73 A CA 0.294 52.335 52.037 0.008 0.000 0.804 73 A CB 0.708 19.713 19.000 0.008 0.000 1.081 73 A HN 0.282 8.436 8.150 0.006 0.000 0.499 74 S N -0.570 115.136 115.700 0.011 0.000 2.566 74 S HA 0.153 4.630 4.470 0.012 0.000 0.273 74 S C -1.489 173.121 174.600 0.016 0.000 1.157 74 S CA -0.232 57.976 58.200 0.013 0.000 0.938 74 S CB 3.200 66.408 63.200 0.012 0.000 1.087 74 S HN 0.182 8.498 8.310 0.011 0.000 0.474 75 K N 4.942 125.353 120.400 0.018 0.000 2.276 75 K HA 0.001 4.404 4.320 0.023 -0.070 0.283 75 K C -1.164 175.454 176.600 0.029 0.000 1.044 75 K CA -0.031 56.270 56.287 0.023 0.000 0.944 75 K CB 0.477 32.991 32.500 0.024 0.000 1.012 75 K HN 0.274 8.534 8.250 0.016 0.000 0.472 76 V N 4.967 124.902 119.914 0.035 0.000 2.448 76 V HA 0.373 4.517 4.120 0.039 0.000 0.295 76 V C -2.171 173.959 176.094 0.061 0.000 1.025 76 V CA -3.664 58.661 62.300 0.042 0.000 0.859 76 V CB 2.572 34.415 31.823 0.033 0.000 0.988 76 V HN -0.020 8.127 8.190 0.033 0.063 0.431 77 P HA 0.201 4.700 4.420 0.131 0.000 0.288 77 P C -1.792 175.597 177.300 0.147 0.000 1.267 77 P CA -1.130 62.045 63.100 0.125 0.000 0.815 77 P CB 0.965 32.741 31.700 0.126 0.000 0.989 78 A N 2.771 125.712 122.820 0.201 0.000 2.556 78 A HA 0.280 4.688 4.320 0.148 0.000 0.294 78 A C -2.801 174.925 177.584 0.237 0.000 1.091 78 A CA -0.587 51.554 52.037 0.172 0.000 0.704 78 A CB 3.071 22.126 19.000 0.091 0.000 1.300 78 A HN -0.083 8.199 8.150 0.219 0.000 0.406 79 F N -0.529 119.358 119.950 -0.105 0.000 2.585 79 F HA 0.361 4.553 4.527 -0.559 0.000 0.319 79 F C -1.769 173.868 175.800 -0.272 0.000 1.165 79 F CA -0.879 56.877 58.000 -0.406 0.000 0.949 79 F CB 2.508 41.069 39.000 -0.732 0.000 1.218 79 F HN -0.009 8.351 8.300 0.099 0.000 0.453 80 K N 7.008 126.941 120.400 -0.778 0.000 2.185 80 K HA 0.275 4.331 4.320 -0.440 0.000 0.271 80 K C -1.134 174.750 176.600 -1.193 0.000 1.013 80 K CA -3.036 52.836 56.287 -0.693 0.000 0.943 80 K CB 0.244 32.487 32.500 -0.428 0.000 0.998 80 K HN -0.156 7.483 8.250 -0.859 0.095 0.468 81 P HA 0.112 4.078 4.420 -0.883 -0.075 0.258 81 P C -0.291 176.700 177.300 -0.515 0.000 1.559 81 P CA -0.492 62.226 63.100 -0.638 0.000 0.855 81 P CB -0.645 30.889 31.700 -0.277 0.000 1.594 82 G N -0.294 108.194 108.800 -0.520 0.000 2.320 82 G HA2 -0.511 3.289 3.960 -0.268 0.000 0.291 82 G HA3 -0.511 3.340 3.960 -0.264 -0.049 0.291 82 G C 0.435 175.227 174.900 -0.180 0.000 0.994 82 G CA 1.325 46.246 45.100 -0.298 0.000 0.760 82 G HN -0.210 7.537 8.290 -0.746 0.095 0.514 83 K N -3.013 117.282 120.400 -0.174 0.000 6.796 83 K HA -0.518 3.738 4.320 -0.106 0.000 0.469 83 K C 0.754 177.307 176.600 -0.078 0.000 0.368 83 K CA 2.371 58.593 56.287 -0.107 0.000 1.945 83 K CB -1.392 31.063 32.500 -0.075 0.000 0.693 83 K HN 0.136 8.148 8.250 -0.235 0.097 0.773 84 A N -1.141 121.639 122.820 -0.067 0.000 1.883 84 A HA -0.253 4.061 4.320 -0.009 0.000 0.217 84 A C 1.743 179.325 177.584 -0.005 0.000 1.186 84 A CA 2.765 54.789 52.037 -0.023 0.000 0.624 84 A CB -0.233 18.765 19.000 -0.005 0.000 0.822 84 A HN -0.390 7.545 8.150 -0.089 0.162 0.444 85 L N -0.891 120.309 121.223 -0.039 0.000 2.046 85 L HA -0.363 4.029 4.340 0.086 0.000 0.208 85 L C 1.474 178.337 176.870 -0.012 0.000 1.077 85 L CA 3.062 57.901 54.840 -0.002 0.000 0.747 85 L CB -0.414 41.587 42.059 -0.098 0.000 0.896 85 L HN -0.082 8.076 8.230 -0.120 0.000 0.432 86 K N -2.883 117.486 120.400 -0.053 0.000 2.286 86 K HA -0.421 3.884 4.320 -0.025 0.000 0.203 86 K C 1.628 178.219 176.600 -0.014 0.000 1.045 86 K CA 3.009 59.275 56.287 -0.036 0.000 0.935 86 K CB -0.379 32.086 32.500 -0.058 0.000 0.737 86 K HN -0.505 7.617 8.250 -0.093 0.072 0.460 87 D N -1.541 118.855 120.400 -0.007 0.000 2.162 87 D HA -0.051 4.589 4.640 0.001 0.000 0.205 87 D C 1.473 177.784 176.300 0.018 0.000 0.964 87 D CA 2.555 56.558 54.000 0.004 0.000 0.847 87 D CB 0.447 41.248 40.800 0.003 0.000 0.988 87 D HN -0.773 7.427 8.370 -0.012 0.163 0.480 88 A N -0.175 122.665 122.820 0.033 0.000 1.948 88 A HA -0.195 4.151 4.320 0.043 0.000 0.220 88 A C 1.391 179.000 177.584 0.042 0.000 1.177 88 A CA 2.685 54.751 52.037 0.048 0.000 0.636 88 A CB -0.058 18.992 19.000 0.083 0.000 0.815 88 A HN -0.426 7.665 8.150 0.032 0.079 0.449 89 V N -2.976 116.960 119.914 0.037 0.000 3.590 89 V HA -0.063 4.080 4.120 0.039 0.000 0.265 89 V C 0.238 176.344 176.094 0.020 0.000 1.239 89 V CA -0.309 62.011 62.300 0.033 0.000 1.117 89 V CB 0.558 32.405 31.823 0.040 0.000 0.818 89 V HN -0.221 7.970 8.190 0.033 0.019 0.451 90 K N 0.000 120.408 120.400 0.014 0.000 2.780 90 K HA 0.000 4.323 4.320 0.006 0.000 0.191 90 K CA 0.000 56.292 56.287 0.008 0.000 0.838 90 K CB 0.000 32.502 32.500 0.004 0.000 1.064 90 K HN 0.000 8.258 8.250 0.014 0.000 0.543