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 2ezy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTSQKHRDF VAEPMGEKPV GSLAGIGEVL GKKLEERGFD KAYVVLGQFL DATA SEQUENCE VLKKDEDLFR EWLKDTCGAN AKQSRDCFGC LREWCDAFL 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 4.472 4.480 -0.014 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 T N 1.671 116.212 114.554 -0.021 0.000 3.144 2 T HA 0.091 4.439 4.350 -0.004 0.000 0.249 2 T C -0.503 174.185 174.700 -0.020 0.000 1.089 2 T CA 0.206 62.298 62.100 -0.014 0.000 0.989 2 T CB 0.040 68.899 68.868 -0.014 0.000 0.992 2 T HN 0.216 8.438 8.240 -0.030 0.000 0.540 3 T N -0.348 114.181 114.554 -0.042 0.000 2.856 3 T HA -0.125 4.198 4.350 -0.046 0.000 0.306 3 T C -0.166 174.542 174.700 0.014 0.000 1.062 3 T CA -0.584 61.488 62.100 -0.048 0.000 1.083 3 T CB 0.682 69.452 68.868 -0.163 0.000 0.984 3 T HN -0.621 7.505 8.240 -0.056 0.080 0.542 4 S N 0.751 116.473 115.700 0.037 0.000 2.579 4 S HA -0.055 4.440 4.470 0.042 0.000 0.275 4 S C 1.190 175.847 174.600 0.095 0.000 1.345 4 S CA 0.111 58.345 58.200 0.057 0.000 1.031 4 S CB 0.747 63.978 63.200 0.051 0.000 0.892 4 S HN 0.045 8.371 8.310 0.028 0.000 0.529 5 Q N 3.560 123.409 119.800 0.081 0.000 2.297 5 Q HA -0.379 4.022 4.340 0.101 0.000 0.208 5 Q C 1.420 177.491 176.000 0.119 0.000 0.981 5 Q CA 3.204 59.063 55.803 0.094 0.000 0.876 5 Q CB -0.198 28.581 28.738 0.068 0.000 0.921 5 Q HN 0.689 8.996 8.270 0.062 0.000 0.446 6 K N -2.184 118.286 120.400 0.117 0.000 2.097 6 K HA -0.342 4.056 4.320 0.130 0.000 0.206 6 K C 1.871 178.579 176.600 0.179 0.000 1.049 6 K CA 3.406 59.772 56.287 0.132 0.000 0.933 6 K CB -0.658 31.901 32.500 0.098 0.000 0.717 6 K HN 0.296 8.560 8.250 0.097 0.045 0.442 7 H N 0.019 119.141 119.070 0.088 0.000 2.319 7 H HA -0.306 4.310 4.556 0.099 0.000 0.299 7 H C 2.117 177.540 175.328 0.158 0.000 1.092 7 H CA 3.841 59.952 56.048 0.104 0.000 1.302 7 H CB 0.086 29.884 29.762 0.059 0.000 1.373 7 H HN -0.231 8.086 8.280 0.241 0.107 0.497 8 R N -2.679 117.925 120.500 0.173 0.000 2.115 8 R HA -0.241 4.124 4.340 0.042 0.000 0.226 8 R C 1.884 178.230 176.300 0.078 0.000 1.100 8 R CA 2.803 58.962 56.100 0.099 0.000 0.980 8 R CB -0.213 30.169 30.300 0.136 0.000 0.875 8 R HN -0.392 8.035 8.270 0.262 0.000 0.445 9 D N -0.863 119.604 120.400 0.112 0.000 2.149 9 D HA -0.164 4.525 4.640 0.080 0.000 0.201 9 D C 2.168 178.556 176.300 0.147 0.000 0.972 9 D CA 2.711 56.778 54.000 0.111 0.000 0.835 9 D CB -0.176 40.692 40.800 0.113 0.000 0.966 9 D HN -0.275 8.070 8.370 0.131 0.104 0.476 10 F N 2.149 122.122 119.950 0.039 0.000 2.146 10 F HA -0.239 4.350 4.527 0.104 0.000 0.298 10 F C 1.193 177.116 175.800 0.205 0.000 1.096 10 F CA 3.214 61.266 58.000 0.086 0.000 1.275 10 F CB 0.779 39.793 39.000 0.023 0.000 1.008 10 F HN 0.230 8.594 8.300 0.285 0.107 0.480 11 V N -4.926 115.135 119.914 0.244 0.000 3.602 11 V HA 0.002 4.325 4.120 0.338 0.000 0.289 11 V C -0.665 175.456 176.094 0.044 0.000 1.265 11 V CA 0.600 63.004 62.300 0.174 0.000 1.202 11 V CB -1.501 30.339 31.823 0.029 0.000 1.012 11 V HN -0.392 7.904 8.190 0.175 0.000 0.431 12 A N -0.108 122.745 122.820 0.055 0.000 2.419 12 A HA 0.322 4.614 4.320 -0.046 0.000 0.233 12 A C -1.165 176.449 177.584 0.051 0.000 1.217 12 A CA 0.453 52.497 52.037 0.012 0.000 0.944 12 A CB 1.275 20.287 19.000 0.019 0.000 1.025 12 A HN -0.267 7.714 8.150 0.077 0.216 0.524 13 E N -2.530 117.740 120.200 0.116 0.000 2.392 13 E HA 0.346 4.817 4.350 0.202 0.000 0.279 13 E C -3.042 173.649 176.600 0.151 0.000 0.964 13 E CA -3.381 53.111 56.400 0.153 0.000 0.777 13 E CB -0.630 29.107 29.700 0.061 0.000 1.249 13 E HN -0.701 7.719 8.360 0.100 0.000 0.449 14 P HA -0.217 3.866 4.420 -0.562 0.000 0.269 14 P C -0.704 176.479 177.300 -0.195 0.000 1.200 14 P CA 0.478 63.479 63.100 -0.164 0.000 0.779 14 P CB 0.566 32.223 31.700 -0.072 0.000 0.841 15 M N -3.897 115.530 119.600 -0.288 0.000 2.501 15 M HA 0.010 4.267 4.480 -0.371 0.000 0.261 15 M C 1.211 177.452 176.300 -0.099 0.000 1.129 15 M CA 1.362 56.470 55.300 -0.319 0.000 1.126 15 M CB 0.713 33.034 32.600 -0.465 0.000 1.359 15 M HN -0.085 8.041 8.290 -0.274 0.000 0.471 16 G N 0.929 109.680 108.800 -0.082 0.000 2.614 16 G HA2 -0.403 3.537 3.960 -0.034 0.000 0.303 16 G HA3 -0.403 3.552 3.960 -0.008 0.000 0.303 16 G C -0.741 174.189 174.900 0.051 0.000 1.270 16 G CA 0.881 45.969 45.100 -0.019 0.000 0.988 16 G HN -0.149 8.037 8.290 -0.120 0.032 0.551 17 E N 2.826 123.071 120.200 0.076 0.000 2.496 17 E HA 0.042 4.554 4.350 0.270 0.000 0.202 17 E C -0.179 176.484 176.600 0.105 0.000 1.021 17 E CA -0.642 55.847 56.400 0.149 0.000 1.015 17 E CB -0.362 29.413 29.700 0.125 0.000 1.102 17 E HN 0.242 8.631 8.360 0.048 0.000 0.452 18 K N 1.741 122.193 120.400 0.087 0.000 2.380 18 K HA -0.003 4.355 4.320 0.063 0.000 0.267 18 K C -1.792 174.841 176.600 0.056 0.000 0.990 18 K CA -0.710 55.622 56.287 0.075 0.000 0.946 18 K CB -0.431 32.132 32.500 0.104 0.000 0.937 18 K HN -0.723 7.500 8.250 0.082 0.076 0.491 19 P HA -0.060 4.360 4.420 0.001 0.000 0.269 19 P C 0.771 178.069 177.300 -0.004 0.000 1.215 19 P CA -0.799 62.308 63.100 0.011 0.000 0.780 19 P CB 0.791 32.499 31.700 0.013 0.000 0.898 20 V N 3.459 123.362 119.914 -0.018 0.000 2.282 20 V HA -0.395 3.698 4.120 -0.045 0.000 0.249 20 V C 1.715 177.785 176.094 -0.039 0.000 1.057 20 V CA 2.894 65.177 62.300 -0.029 0.000 1.032 20 V CB -0.173 31.650 31.823 0.000 0.000 0.645 20 V HN 0.300 8.479 8.190 -0.017 0.000 0.447 21 G N -3.948 104.838 108.800 -0.024 0.000 2.615 21 G HA2 -0.387 3.551 3.960 -0.037 0.000 0.213 21 G HA3 -0.387 3.562 3.960 -0.018 0.000 0.213 21 G C 0.215 175.093 174.900 -0.036 0.000 1.135 21 G CA 1.494 46.577 45.100 -0.029 0.000 0.772 21 G HN 0.133 8.415 8.290 -0.013 0.000 0.542 22 S N -0.553 115.125 115.700 -0.037 0.000 2.470 22 S HA -0.065 4.401 4.470 -0.007 0.000 0.225 22 S C 0.734 175.252 174.600 -0.138 0.000 1.006 22 S CA 0.899 59.082 58.200 -0.029 0.000 0.934 22 S CB 0.532 63.757 63.200 0.041 0.000 0.778 22 S HN -0.311 7.739 8.310 -0.031 0.242 0.517 23 L N 1.781 122.867 121.223 -0.227 0.000 2.490 23 L HA -0.185 3.666 4.340 -0.815 0.000 0.274 23 L C -0.585 176.133 176.870 -0.254 0.000 1.201 23 L CA 0.505 55.089 54.840 -0.427 0.000 0.869 23 L CB 0.148 42.006 42.059 -0.336 0.000 1.123 23 L HN -0.337 7.659 8.230 -0.158 0.140 0.484 24 A N 2.838 125.497 122.820 -0.269 0.000 2.511 24 A HA -0.081 4.208 4.320 -0.053 0.000 0.242 24 A C 0.327 177.883 177.584 -0.046 0.000 1.069 24 A CA 1.525 53.511 52.037 -0.084 0.000 0.763 24 A CB 0.468 19.483 19.000 0.025 0.000 1.001 24 A HN 0.248 8.125 8.150 -0.454 0.000 0.498 25 G N 0.418 109.208 108.800 -0.018 0.000 2.254 25 G HA2 -0.243 3.719 3.960 0.004 0.000 0.225 25 G HA3 -0.243 3.729 3.960 0.020 0.000 0.225 25 G C -0.562 174.330 174.900 -0.013 0.000 1.003 25 G CA 0.136 45.237 45.100 0.000 0.000 0.622 25 G HN 0.283 8.564 8.290 -0.015 0.000 0.507 26 I N 3.345 123.897 120.570 -0.031 0.000 2.315 26 I HA 0.149 4.296 4.170 -0.037 0.000 0.291 26 I C -0.543 175.554 176.117 -0.033 0.000 1.006 26 I CA -1.679 59.599 61.300 -0.037 0.000 1.265 26 I CB -1.294 36.677 38.000 -0.048 0.000 1.387 26 I HN -0.472 7.625 8.210 -0.046 0.086 0.475 27 G N 6.127 114.909 108.800 -0.030 0.000 2.535 27 G HA2 0.231 4.181 3.960 -0.018 0.000 0.303 27 G HA3 0.231 4.179 3.960 -0.021 0.000 0.303 27 G C -0.005 174.881 174.900 -0.022 0.000 1.237 27 G CA -1.453 43.633 45.100 -0.023 0.000 0.986 27 G HN -0.083 8.187 8.290 -0.034 0.000 0.494 28 E N 0.011 120.201 120.200 -0.016 0.000 2.118 28 E HA -0.373 3.970 4.350 -0.012 0.000 0.195 28 E C 2.159 178.749 176.600 -0.017 0.000 0.992 28 E CA 3.350 59.742 56.400 -0.013 0.000 0.804 28 E CB -0.166 29.529 29.700 -0.008 0.000 0.741 28 E HN 0.417 8.769 8.360 -0.013 0.000 0.458 29 V N -1.017 118.885 119.914 -0.020 0.000 2.307 29 V HA -0.324 3.783 4.120 -0.020 0.000 0.245 29 V C 1.505 177.579 176.094 -0.033 0.000 1.045 29 V CA 3.691 65.976 62.300 -0.024 0.000 1.024 29 V CB -0.547 31.261 31.823 -0.025 0.000 0.651 29 V HN -0.009 8.162 8.190 -0.019 0.007 0.449 30 L N -1.962 119.237 121.223 -0.041 0.000 2.093 30 L HA -0.365 3.934 4.340 -0.068 0.000 0.208 30 L C 2.135 178.974 176.870 -0.053 0.000 1.085 30 L CA 2.591 57.396 54.840 -0.059 0.000 0.755 30 L CB -0.833 41.186 42.059 -0.066 0.000 0.904 30 L HN -0.465 7.743 8.230 -0.037 0.000 0.435 31 G N -1.788 106.990 108.800 -0.037 0.000 2.422 31 G HA2 -0.402 3.542 3.960 -0.027 0.000 0.218 31 G HA3 -0.402 3.547 3.960 -0.018 0.000 0.218 31 G C 0.800 175.693 174.900 -0.011 0.000 1.146 31 G CA 2.045 47.131 45.100 -0.024 0.000 0.769 31 G HN 0.369 8.627 8.290 -0.033 0.012 0.547 32 K N 1.473 121.865 120.400 -0.014 0.000 2.057 32 K HA -0.257 4.063 4.320 0.001 0.000 0.207 32 K C 2.588 179.184 176.600 -0.006 0.000 1.049 32 K CA 3.009 59.292 56.287 -0.006 0.000 0.931 32 K CB -0.119 32.375 32.500 -0.010 0.000 0.714 32 K HN -0.583 7.563 8.250 -0.019 0.093 0.440 33 K N -0.727 119.660 120.400 -0.022 0.000 2.057 33 K HA -0.253 4.056 4.320 -0.019 0.000 0.206 33 K C 2.577 179.174 176.600 -0.005 0.000 1.050 33 K CA 3.110 59.381 56.287 -0.028 0.000 0.935 33 K CB -0.083 32.380 32.500 -0.062 0.000 0.715 33 K HN -0.832 7.399 8.250 -0.033 0.000 0.439 34 L N -1.749 119.468 121.223 -0.010 0.000 2.083 34 L HA -0.415 3.963 4.340 0.063 0.000 0.209 34 L C 1.777 178.757 176.870 0.184 0.000 1.083 34 L CA 3.319 58.197 54.840 0.064 0.000 0.752 34 L CB -0.266 41.788 42.059 -0.009 0.000 0.899 34 L HN -0.452 7.756 8.230 -0.037 0.000 0.433 35 E N 0.032 120.291 120.200 0.099 0.000 2.085 35 E HA -0.391 4.074 4.350 0.104 -0.053 0.194 35 E C 2.875 179.512 176.600 0.062 0.000 0.994 35 E CA 3.129 59.578 56.400 0.081 0.000 0.801 35 E CB -0.289 29.433 29.700 0.036 0.000 0.743 35 E HN -0.216 8.094 8.360 0.054 0.081 0.453 36 E N -1.446 118.783 120.200 0.049 0.000 2.338 36 E HA -0.178 4.183 4.350 0.017 0.000 0.197 36 E C 1.536 178.164 176.600 0.046 0.000 1.007 36 E CA 1.918 58.336 56.400 0.030 0.000 0.849 36 E CB -0.128 29.582 29.700 0.016 0.000 0.774 36 E HN -0.480 7.815 8.360 0.042 0.091 0.506 37 R N -2.984 117.580 120.500 0.106 0.000 2.317 37 R HA 0.020 4.411 4.340 0.085 0.000 0.208 37 R C 0.351 176.679 176.300 0.046 0.000 0.914 37 R CA -0.121 56.068 56.100 0.149 0.000 1.060 37 R CB 0.161 30.637 30.300 0.294 0.000 1.015 37 R HN -0.470 7.696 8.270 0.137 0.186 0.498 38 G N -1.833 106.947 108.800 -0.034 0.000 2.179 38 G HA2 -0.299 3.570 3.960 -0.152 0.000 0.220 38 G HA3 -0.299 3.451 3.960 -0.350 0.000 0.220 38 G C -0.165 174.479 174.900 -0.427 0.000 0.990 38 G CA -0.308 44.642 45.100 -0.251 0.000 0.646 38 G HN -0.240 7.884 8.290 0.034 0.187 0.517 39 F N 1.694 121.639 119.950 -0.008 0.000 2.441 39 F HA 0.180 4.662 4.527 -0.075 0.000 0.337 39 F C -0.317 175.437 175.800 -0.076 0.000 1.182 39 F CA -1.362 56.613 58.000 -0.041 0.000 1.279 39 F CB -1.271 37.741 39.000 0.019 0.000 1.614 39 F HN -0.421 8.018 8.300 0.231 0.000 0.574 40 D N 0.258 120.650 120.400 -0.014 0.000 2.347 40 D HA -0.080 4.567 4.640 0.012 0.000 0.213 40 D C -0.357 175.900 176.300 -0.071 0.000 0.985 40 D CA 0.376 54.362 54.000 -0.023 0.000 0.879 40 D CB 0.433 41.215 40.800 -0.030 0.000 0.919 40 D HN -0.255 8.025 8.370 -0.087 0.038 0.526 41 K N -3.038 117.247 120.400 -0.193 0.000 2.385 41 K HA 0.385 4.612 4.320 -0.155 0.000 0.248 41 K C 0.233 176.620 176.600 -0.355 0.000 0.955 41 K CA -2.095 53.992 56.287 -0.333 0.000 0.816 41 K CB 2.883 34.962 32.500 -0.702 0.000 1.250 41 K HN -0.751 7.323 8.250 -0.212 0.048 0.434 42 A N 3.122 125.816 122.820 -0.209 0.000 1.902 42 A HA -0.253 4.017 4.320 -0.083 0.000 0.217 42 A C 0.909 178.410 177.584 -0.139 0.000 1.181 42 A CA 3.185 55.151 52.037 -0.117 0.000 0.623 42 A CB -0.233 18.750 19.000 -0.028 0.000 0.818 42 A HN 0.168 8.244 8.150 -0.123 0.000 0.443 43 Y N -5.678 114.609 120.300 -0.022 0.000 2.465 43 Y HA -0.243 4.236 4.550 -0.119 0.000 0.289 43 Y C 1.300 177.212 175.900 0.019 0.000 1.150 43 Y CA 0.397 58.465 58.100 -0.053 0.000 1.293 43 Y CB -1.849 36.571 38.460 -0.066 0.000 0.977 43 Y HN 0.014 8.212 8.280 -0.137 0.000 0.556 44 V N -0.703 119.039 119.914 -0.285 0.000 2.591 44 V HA -0.291 3.921 4.120 0.152 0.000 0.249 44 V C 1.550 177.786 176.094 0.236 0.000 1.053 44 V CA 2.944 65.262 62.300 0.030 0.000 1.068 44 V CB -0.827 30.947 31.823 -0.081 0.000 0.689 44 V HN -0.564 7.169 8.190 -0.680 0.048 0.462 45 V N 0.514 120.524 119.914 0.160 0.000 2.591 45 V HA -0.330 3.770 4.120 -0.033 0.000 0.249 45 V C 1.823 177.923 176.094 0.010 0.000 1.053 45 V CA 3.628 65.950 62.300 0.037 0.000 1.068 45 V CB -0.351 31.466 31.823 -0.010 0.000 0.689 45 V HN -0.481 7.608 8.190 0.050 0.131 0.462 46 L N 0.500 121.734 121.223 0.019 0.000 2.079 46 L HA -0.342 4.007 4.340 0.016 0.000 0.210 46 L C 1.446 178.381 176.870 0.108 0.000 1.081 46 L CA 3.178 58.035 54.840 0.028 0.000 0.752 46 L CB -0.553 41.468 42.059 -0.063 0.000 0.896 46 L HN 0.304 8.455 8.230 0.009 0.084 0.433 47 G N -3.066 105.794 108.800 0.099 0.000 2.440 47 G HA2 -0.467 3.548 3.960 0.091 0.000 0.218 47 G HA3 -0.467 3.556 3.960 0.103 0.000 0.218 47 G C 0.702 175.628 174.900 0.043 0.000 1.154 47 G CA 2.313 47.467 45.100 0.091 0.000 0.767 47 G HN -0.456 7.801 8.290 0.109 0.099 0.552 48 Q N 2.326 122.118 119.800 -0.014 0.000 2.084 48 Q HA -0.255 3.995 4.340 -0.150 0.000 0.202 48 Q C 1.798 177.760 176.000 -0.062 0.000 0.978 48 Q CA 2.490 58.183 55.803 -0.185 0.000 0.844 48 Q CB -0.642 27.710 28.738 -0.645 0.000 0.898 48 Q HN -0.677 7.506 8.270 0.007 0.091 0.426 49 F N 0.686 120.589 119.950 -0.079 0.000 2.171 49 F HA -0.389 4.226 4.527 0.146 0.000 0.300 49 F C 1.247 177.036 175.800 -0.018 0.000 1.090 49 F CA 3.058 61.059 58.000 0.002 0.000 1.293 49 F CB -0.031 38.908 39.000 -0.103 0.000 1.013 49 F HN -0.705 7.617 8.300 0.185 0.089 0.486 50 L N -2.500 118.692 121.223 -0.051 0.000 2.093 50 L HA -0.377 3.814 4.340 -0.249 0.000 0.208 50 L C 2.532 179.325 176.870 -0.127 0.000 1.085 50 L CA 3.115 57.878 54.840 -0.128 0.000 0.755 50 L CB -0.432 41.630 42.059 0.005 0.000 0.904 50 L HN -0.463 7.732 8.230 0.106 0.099 0.435 51 V N -0.047 119.819 119.914 -0.079 0.000 2.594 51 V HA -0.367 3.725 4.120 -0.045 0.000 0.253 51 V C 1.245 177.293 176.094 -0.076 0.000 1.069 51 V CA 3.924 66.187 62.300 -0.062 0.000 1.082 51 V CB -0.021 31.773 31.823 -0.048 0.000 0.680 51 V HN -0.100 7.975 8.190 -0.053 0.083 0.469 52 L N -4.215 116.946 121.223 -0.104 0.000 2.645 52 L HA 0.051 4.373 4.340 -0.030 0.000 0.234 52 L C -0.768 176.029 176.870 -0.121 0.000 1.165 52 L CA -0.623 54.177 54.840 -0.066 0.000 0.944 52 L CB -1.341 40.731 42.059 0.021 0.000 1.149 52 L HN -0.475 7.555 8.230 -0.126 0.124 0.446 53 K N -2.750 117.542 120.400 -0.179 0.000 2.975 53 K HA -0.438 3.770 4.320 -0.187 0.000 0.257 53 K C -1.013 175.438 176.600 -0.249 0.000 1.005 53 K CA 1.042 57.222 56.287 -0.178 0.000 0.738 53 K CB -2.828 29.625 32.500 -0.080 0.000 1.236 53 K HN -0.395 7.564 8.250 -0.169 0.190 0.483 54 K N -9.273 110.802 120.400 -0.542 0.000 3.209 54 K HA -0.458 3.004 4.320 -1.429 0.000 0.289 54 K C -1.096 175.531 176.600 0.045 0.000 1.191 54 K CA 1.201 57.126 56.287 -0.603 0.000 0.851 54 K CB -1.929 30.350 32.500 -0.369 0.000 1.242 54 K HN -0.390 7.421 8.250 -0.697 0.022 0.480 55 D N 0.781 121.218 120.400 0.062 0.000 2.382 55 D HA -0.084 4.639 4.640 0.139 0.000 0.259 55 D C 0.525 177.005 176.300 0.301 0.000 1.224 55 D CA 0.817 54.911 54.000 0.158 0.000 0.894 55 D CB 0.219 41.078 40.800 0.098 0.000 1.127 55 D HN -0.077 8.101 8.370 -0.033 0.172 0.487 56 E N 5.154 125.486 120.200 0.220 0.000 2.077 56 E HA -0.385 4.117 4.350 0.253 0.000 0.193 56 E C 1.357 178.025 176.600 0.113 0.000 0.989 56 E CA 4.047 60.455 56.400 0.013 0.000 0.800 56 E CB 0.218 29.555 29.700 -0.606 0.000 0.746 56 E HN 0.375 8.821 8.360 0.144 0.000 0.452 57 D N -2.056 118.389 120.400 0.075 0.000 2.123 57 D HA -0.174 4.502 4.640 0.060 0.000 0.200 57 D C 2.208 178.591 176.300 0.137 0.000 0.976 57 D CA 3.204 57.252 54.000 0.080 0.000 0.831 57 D CB -0.963 39.864 40.800 0.045 0.000 0.974 57 D HN 0.365 8.765 8.370 0.050 0.000 0.469 58 L N -1.150 120.172 121.223 0.164 0.000 2.072 58 L HA -0.169 4.253 4.340 0.137 0.000 0.205 58 L C 2.357 179.384 176.870 0.261 0.000 1.079 58 L CA 2.516 57.461 54.840 0.175 0.000 0.752 58 L CB 0.032 42.176 42.059 0.141 0.000 0.906 58 L HN -0.597 7.726 8.230 0.154 0.000 0.436 59 F N 0.251 120.329 119.950 0.213 0.000 2.102 59 F HA -0.444 4.249 4.527 0.277 0.000 0.298 59 F C 1.360 177.361 175.800 0.335 0.000 1.105 59 F CA 4.072 62.258 58.000 0.310 0.000 1.239 59 F CB 0.270 39.539 39.000 0.448 0.000 0.991 59 F HN -0.009 8.569 8.300 0.464 0.000 0.474 60 R N -1.899 118.830 120.500 0.380 0.000 2.081 60 R HA -0.526 3.927 4.340 0.188 0.000 0.235 60 R C 2.400 178.729 176.300 0.048 0.000 1.131 60 R CA 4.097 60.312 56.100 0.192 0.000 0.960 60 R CB -0.216 30.189 30.300 0.176 0.000 0.856 60 R HN 0.135 8.690 8.270 0.475 0.000 0.436 61 E N -0.586 119.658 120.200 0.073 0.000 2.150 61 E HA -0.342 4.003 4.350 -0.009 0.000 0.193 61 E C 2.022 178.619 176.600 -0.005 0.000 0.985 61 E CA 3.027 59.442 56.400 0.025 0.000 0.814 61 E CB -0.280 29.450 29.700 0.049 0.000 0.752 61 E HN -0.324 8.108 8.360 0.119 0.000 0.466 62 W N 1.702 122.910 121.300 -0.153 0.000 2.355 62 W HA -0.343 4.239 4.660 -0.130 0.000 0.309 62 W C 1.776 178.133 176.519 -0.269 0.000 1.206 62 W CA 4.352 61.576 57.345 -0.202 0.000 1.284 62 W CB 0.009 29.320 29.460 -0.248 0.000 1.145 62 W HN -0.088 8.105 8.180 0.187 0.099 0.502 63 L N -0.344 120.638 121.223 -0.401 0.000 2.005 63 L HA -0.418 3.130 4.340 -1.320 0.000 0.207 63 L C 1.540 178.124 176.870 -0.477 0.000 1.072 63 L CA 3.480 57.916 54.840 -0.674 0.000 0.744 63 L CB -0.382 41.478 42.059 -0.332 0.000 0.895 63 L HN -0.252 7.893 8.230 -0.141 0.000 0.433 64 K N -0.858 119.380 120.400 -0.270 0.000 2.026 64 K HA -0.395 3.915 4.320 -0.177 -0.097 0.208 64 K C 2.417 178.886 176.600 -0.218 0.000 1.048 64 K CA 3.548 59.720 56.287 -0.191 0.000 0.929 64 K CB -0.307 32.131 32.500 -0.104 0.000 0.713 64 K HN -0.111 8.018 8.250 -0.202 0.000 0.439 65 D N -1.657 118.606 120.400 -0.227 0.000 2.219 65 D HA -0.127 4.424 4.640 -0.149 0.000 0.205 65 D C 1.854 177.981 176.300 -0.289 0.000 0.970 65 D CA 2.730 56.609 54.000 -0.203 0.000 0.851 65 D CB -0.374 40.338 40.800 -0.147 0.000 0.943 65 D HN 0.159 8.290 8.370 -0.213 0.111 0.488 66 T N 0.722 114.981 114.554 -0.492 0.000 2.978 66 T HA -0.028 4.071 4.350 -0.418 0.000 0.262 66 T C 0.310 174.767 174.700 -0.405 0.000 1.063 66 T CA 3.786 65.541 62.100 -0.575 0.000 1.140 66 T CB 0.851 69.013 68.868 -1.178 0.000 0.886 66 T HN 0.072 7.740 8.240 -0.590 0.218 0.470 67 C N -5.838 113.242 119.300 -0.367 0.000 3.836 67 C HA 0.366 4.704 4.460 -0.203 0.000 0.470 67 C C 0.795 175.681 174.990 -0.174 0.000 1.496 67 C CA -1.034 57.837 59.018 -0.244 0.000 2.135 67 C CB 3.708 31.294 27.740 -0.255 0.000 3.162 67 C HN 0.079 8.065 8.230 -0.406 0.000 0.666 68 G N 1.261 109.955 108.800 -0.176 0.000 2.148 68 G HA2 -0.298 3.661 3.960 -0.113 0.000 0.203 68 G HA3 -0.298 3.602 3.960 -0.100 0.000 0.203 68 G C -0.543 174.295 174.900 -0.103 0.000 0.993 68 G CA -0.181 44.847 45.100 -0.120 0.000 0.661 68 G HN -0.071 7.982 8.290 -0.221 0.104 0.518 69 A N 0.277 123.023 122.820 -0.122 0.000 2.547 69 A HA -0.203 4.073 4.320 -0.074 0.000 0.233 69 A C -1.271 176.278 177.584 -0.059 0.000 1.067 69 A CA 0.755 52.741 52.037 -0.086 0.000 0.763 69 A CB 0.720 19.664 19.000 -0.093 0.000 1.007 69 A HN -0.763 7.287 8.150 -0.166 0.000 0.506 70 N N 0.315 118.993 118.700 -0.037 0.000 2.434 70 N HA -0.056 4.666 4.740 -0.030 0.000 0.266 70 N C 0.888 176.392 175.510 -0.011 0.000 1.223 70 N CA -0.429 52.606 53.050 -0.025 0.000 0.972 70 N CB 2.030 40.506 38.487 -0.020 0.000 1.207 70 N HN 0.037 8.396 8.380 -0.034 0.000 0.525 71 A N 1.337 124.153 122.820 -0.007 0.000 1.972 71 A HA -0.254 4.072 4.320 0.011 0.000 0.219 71 A C 1.587 179.179 177.584 0.014 0.000 1.169 71 A CA 3.112 55.152 52.037 0.005 0.000 0.635 71 A CB -0.599 18.401 19.000 -0.001 0.000 0.810 71 A HN 0.561 8.705 8.150 -0.011 0.000 0.446 72 K N -2.482 117.922 120.400 0.007 0.000 2.103 72 K HA -0.261 4.066 4.320 0.012 0.000 0.204 72 K C 2.352 178.964 176.600 0.021 0.000 1.052 72 K CA 2.593 58.886 56.287 0.010 0.000 0.945 72 K CB -0.775 31.726 32.500 0.001 0.000 0.722 72 K HN 0.228 8.458 8.250 0.000 0.020 0.443 73 Q N -1.353 118.457 119.800 0.017 0.000 2.119 73 Q HA -0.248 4.104 4.340 0.020 0.000 0.201 73 Q C 2.421 178.459 176.000 0.063 0.000 0.972 73 Q CA 3.487 59.305 55.803 0.024 0.000 0.847 73 Q CB -0.077 28.662 28.738 0.002 0.000 0.903 73 Q HN 0.133 8.328 8.270 0.007 0.079 0.433 74 S N -0.260 115.485 115.700 0.076 0.000 2.383 74 S HA -0.378 4.213 4.470 0.202 0.000 0.227 74 S C 1.740 176.466 174.600 0.210 0.000 1.026 74 S CA 3.873 62.170 58.200 0.161 0.000 0.981 74 S CB -0.192 63.085 63.200 0.129 0.000 0.818 74 S HN -0.159 8.180 8.310 0.047 0.000 0.472 75 R N 1.127 121.705 120.500 0.129 0.000 2.096 75 R HA -0.316 4.111 4.340 0.147 0.000 0.235 75 R C 2.203 178.587 176.300 0.141 0.000 1.127 75 R CA 3.646 59.821 56.100 0.124 0.000 0.968 75 R CB -0.237 30.097 30.300 0.058 0.000 0.861 75 R HN -0.801 7.520 8.270 0.086 0.000 0.440 76 D N -0.478 119.979 120.400 0.095 0.000 2.117 76 D HA -0.137 4.524 4.640 0.035 0.000 0.198 76 D C 2.269 178.621 176.300 0.086 0.000 0.982 76 D CA 3.096 57.134 54.000 0.064 0.000 0.828 76 D CB -0.482 40.336 40.800 0.029 0.000 0.967 76 D HN -0.638 7.773 8.370 0.078 0.006 0.464 77 C N -0.002 119.369 119.300 0.118 0.000 2.440 77 C HA -0.283 4.263 4.460 -0.019 -0.097 0.278 77 C C 1.876 176.832 174.990 -0.056 0.000 1.295 77 C CA 4.529 63.595 59.018 0.080 0.000 1.738 77 C CB 0.263 28.166 27.740 0.271 0.000 1.987 77 C HN -0.709 7.612 8.230 0.151 0.000 0.492 78 F N 1.677 121.571 119.950 -0.093 0.000 2.051 78 F HA -0.447 3.612 4.527 -0.780 0.000 0.296 78 F C 1.521 177.183 175.800 -0.230 0.000 1.122 78 F CA 4.677 62.487 58.000 -0.316 0.000 1.201 78 F CB -0.012 38.945 39.000 -0.071 0.000 0.978 78 F HN 0.079 8.579 8.300 0.333 0.000 0.472 79 G N -2.870 106.024 108.800 0.158 0.000 2.432 79 G HA2 -0.460 3.545 3.960 0.076 0.000 0.219 79 G HA3 -0.460 3.618 3.960 0.197 0.000 0.219 79 G C 0.890 175.819 174.900 0.049 0.000 1.135 79 G CA 2.194 47.360 45.100 0.109 0.000 0.767 79 G HN -0.169 8.324 8.290 0.338 0.000 0.550 80 C N 2.565 121.895 119.300 0.049 0.000 2.453 80 C HA -0.374 4.190 4.460 0.173 0.000 0.277 80 C C 1.685 176.605 174.990 -0.117 0.000 1.262 80 C CA 3.065 62.110 59.018 0.045 0.000 1.718 80 C CB -0.274 27.456 27.740 -0.017 0.000 2.031 80 C HN -0.215 7.932 8.230 0.029 0.101 0.480 81 L N -0.633 120.350 121.223 -0.400 0.000 2.072 81 L HA -0.432 3.752 4.340 -0.260 0.000 0.205 81 L C 1.876 178.426 176.870 -0.532 0.000 1.079 81 L CA 2.965 57.452 54.840 -0.589 0.000 0.752 81 L CB -0.360 40.938 42.059 -1.269 0.000 0.906 81 L HN 0.465 8.297 8.230 -0.475 0.112 0.436 82 R N -0.577 119.509 120.500 -0.689 0.000 2.081 82 R HA -0.435 3.798 4.340 -0.178 0.000 0.235 82 R C 2.028 178.297 176.300 -0.052 0.000 1.131 82 R CA 3.728 59.617 56.100 -0.351 0.000 0.960 82 R CB -0.038 29.962 30.300 -0.499 0.000 0.856 82 R HN 0.631 8.270 8.270 -0.860 0.115 0.436 83 E N -0.447 119.749 120.200 -0.007 0.000 2.106 83 E HA -0.290 4.242 4.350 0.042 -0.156 0.192 83 E C 1.988 178.659 176.600 0.117 0.000 0.984 83 E CA 2.477 58.915 56.400 0.063 0.000 0.806 83 E CB -0.219 29.532 29.700 0.085 0.000 0.750 83 E HN 0.006 8.227 8.360 -0.049 0.110 0.458 84 W N 1.181 122.507 121.300 0.044 0.000 2.358 84 W HA -0.337 4.444 4.660 0.202 0.000 0.303 84 W C 1.376 178.018 176.519 0.206 0.000 1.208 84 W CA 4.636 62.087 57.345 0.177 0.000 1.274 84 W CB 0.065 29.679 29.460 0.256 0.000 1.138 84 W HN -0.318 8.050 8.180 0.313 0.000 0.515 85 C N -2.743 116.827 119.300 0.449 0.000 2.429 85 C HA -0.492 4.218 4.460 0.417 0.000 0.277 85 C C 1.794 176.813 174.990 0.047 0.000 1.262 85 C CA 4.831 64.039 59.018 0.317 0.000 1.733 85 C CB -0.406 27.547 27.740 0.355 0.000 2.010 85 C HN -0.223 8.266 8.230 0.433 0.000 0.483 86 D N 0.550 120.959 120.400 0.015 0.000 2.182 86 D HA -0.163 4.458 4.640 -0.031 0.000 0.201 86 D C 0.672 176.862 176.300 -0.183 0.000 0.986 86 D CA 2.736 56.702 54.000 -0.056 0.000 0.847 86 D CB -0.465 40.316 40.800 -0.032 0.000 0.942 86 D HN -0.342 7.975 8.370 0.063 0.090 0.467 87 A N -2.939 119.690 122.820 -0.318 0.000 1.943 87 A HA -0.074 3.968 4.320 -0.464 0.000 0.213 87 A C 0.499 177.546 177.584 -0.894 0.000 1.181 87 A CA 1.719 53.391 52.037 -0.608 0.000 0.653 87 A CB 0.749 19.289 19.000 -0.767 0.000 0.833 87 A HN -0.597 7.269 8.150 -0.258 0.130 0.451 88 F N -2.478 117.065 119.950 -0.677 0.000 2.453 88 F HA -0.025 4.210 4.527 -0.486 0.000 0.239 88 F C 0.625 176.228 175.800 -0.329 0.000 1.013 88 F CA 0.464 58.059 58.000 -0.675 0.000 1.025 88 F CB 0.586 38.704 39.000 -1.470 0.000 1.214 88 F HN 0.054 7.918 8.300 -0.606 0.073 0.681 89 L N 0.000 121.242 121.223 0.031 0.000 2.949 89 L HA 0.000 4.392 4.340 0.087 0.000 0.249 89 L CA 0.000 54.913 54.840 0.122 0.000 0.813 89 L CB 0.000 42.219 42.059 0.266 0.000 0.961 89 L HN 0.000 8.230 8.230 -0.001 0.000 0.502