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 2ezx_1_A 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 -0.013 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 T N 3.556 118.104 114.554 -0.009 0.000 2.737 2 T HA 0.096 4.439 4.350 -0.012 0.000 0.296 2 T C 0.059 174.751 174.700 -0.012 0.000 0.922 2 T CA -0.521 61.575 62.100 -0.007 0.000 1.079 2 T CB 0.301 69.174 68.868 0.008 0.000 0.892 2 T HN -0.224 8.013 8.240 -0.004 0.000 0.514 3 T N 4.128 118.659 114.554 -0.038 0.000 2.932 3 T HA -0.099 4.227 4.350 -0.040 0.000 0.312 3 T C 0.211 174.930 174.700 0.032 0.000 1.071 3 T CA -0.246 61.829 62.100 -0.041 0.000 1.128 3 T CB 0.835 69.597 68.868 -0.177 0.000 0.984 3 T HN 0.027 8.232 8.240 -0.058 0.000 0.549 4 S N 3.344 119.072 115.700 0.047 0.000 2.572 4 S HA -0.153 4.346 4.470 0.048 0.000 0.267 4 S C 1.532 176.192 174.600 0.100 0.000 1.361 4 S CA 0.050 58.287 58.200 0.063 0.000 1.009 4 S CB 1.033 64.266 63.200 0.054 0.000 0.888 4 S HN -0.123 8.208 8.310 0.034 0.000 0.553 5 Q N 1.131 120.982 119.800 0.085 0.000 2.297 5 Q HA -0.331 4.071 4.340 0.103 0.000 0.208 5 Q C 1.716 177.788 176.000 0.120 0.000 0.981 5 Q CA 3.062 58.923 55.803 0.096 0.000 0.876 5 Q CB -0.210 28.570 28.738 0.071 0.000 0.921 5 Q HN 0.635 8.944 8.270 0.066 0.000 0.446 6 K N -0.609 119.864 120.400 0.121 0.000 2.097 6 K HA -0.349 4.053 4.320 0.137 0.000 0.206 6 K C 1.971 178.682 176.600 0.185 0.000 1.049 6 K CA 3.328 59.699 56.287 0.139 0.000 0.933 6 K CB -0.312 32.252 32.500 0.107 0.000 0.717 6 K HN -0.543 7.721 8.250 0.103 0.047 0.442 7 H N -0.067 119.059 119.070 0.093 0.000 2.290 7 H HA -0.315 4.299 4.556 0.097 0.000 0.298 7 H C 2.078 177.503 175.328 0.161 0.000 1.087 7 H CA 3.799 59.911 56.048 0.106 0.000 1.291 7 H CB 0.045 29.844 29.762 0.062 0.000 1.369 7 H HN -0.357 8.070 8.280 0.245 0.000 0.492 8 R N -2.782 117.802 120.500 0.139 0.000 2.115 8 R HA -0.241 4.094 4.340 -0.008 0.000 0.226 8 R C 1.947 178.290 176.300 0.071 0.000 1.100 8 R CA 2.739 58.882 56.100 0.072 0.000 0.980 8 R CB -0.279 30.097 30.300 0.126 0.000 0.875 8 R HN -0.422 8.000 8.270 0.253 0.000 0.445 9 D N -1.070 119.395 120.400 0.108 0.000 2.144 9 D HA -0.139 4.548 4.640 0.079 0.000 0.200 9 D C 2.089 178.472 176.300 0.137 0.000 0.978 9 D CA 2.736 56.800 54.000 0.107 0.000 0.833 9 D CB -0.137 40.727 40.800 0.107 0.000 0.961 9 D HN -0.180 8.168 8.370 0.126 0.098 0.470 10 F N 2.201 122.172 119.950 0.035 0.000 2.146 10 F HA -0.268 4.310 4.527 0.084 0.000 0.298 10 F C 1.310 177.237 175.800 0.212 0.000 1.096 10 F CA 3.341 61.387 58.000 0.077 0.000 1.275 10 F CB 0.740 39.748 39.000 0.013 0.000 1.008 10 F HN 0.292 8.649 8.300 0.280 0.111 0.480 11 V N -5.056 115.031 119.914 0.288 0.000 3.636 11 V HA -0.001 4.392 4.120 0.456 0.000 0.279 11 V C -0.576 175.585 176.094 0.111 0.000 1.263 11 V CA 0.369 62.815 62.300 0.243 0.000 1.182 11 V CB -1.733 30.128 31.823 0.063 0.000 0.955 11 V HN -0.372 7.930 8.190 0.188 0.000 0.443 12 A N 0.340 123.224 122.820 0.105 0.000 2.324 12 A HA 0.276 4.597 4.320 0.000 0.000 0.220 12 A C -1.100 176.544 177.584 0.100 0.000 1.209 12 A CA 0.544 52.613 52.037 0.054 0.000 0.918 12 A CB 1.254 20.278 19.000 0.040 0.000 0.959 12 A HN -0.279 7.720 8.150 0.114 0.220 0.507 13 E N -2.563 117.736 120.200 0.165 0.000 2.392 13 E HA 0.355 4.851 4.350 0.243 0.000 0.279 13 E C -3.034 173.629 176.600 0.105 0.000 0.964 13 E CA -3.359 53.146 56.400 0.175 0.000 0.777 13 E CB -0.422 29.310 29.700 0.052 0.000 1.249 13 E HN -0.704 7.743 8.360 0.144 0.000 0.449 14 P HA -0.214 3.607 4.420 -0.998 0.000 0.269 14 P C -0.342 176.754 177.300 -0.341 0.000 1.200 14 P CA 0.410 63.295 63.100 -0.358 0.000 0.779 14 P CB 0.493 32.110 31.700 -0.139 0.000 0.841 15 M N -3.611 115.737 119.600 -0.419 0.000 2.510 15 M HA 0.003 4.118 4.480 -0.609 0.000 0.256 15 M C 1.315 177.499 176.300 -0.194 0.000 1.132 15 M CA 1.549 56.557 55.300 -0.486 0.000 1.105 15 M CB 0.526 32.730 32.600 -0.660 0.000 1.375 15 M HN 0.019 8.091 8.290 -0.364 0.000 0.477 16 G N 0.912 109.630 108.800 -0.138 0.000 2.602 16 G HA2 -0.397 3.532 3.960 -0.052 0.000 0.306 16 G HA3 -0.397 3.539 3.960 -0.041 0.000 0.306 16 G C -0.759 174.154 174.900 0.021 0.000 1.301 16 G CA 0.819 45.888 45.100 -0.051 0.000 0.974 16 G HN -0.161 7.999 8.290 -0.167 0.031 0.547 17 E N 2.810 123.041 120.200 0.052 0.000 2.499 17 E HA 0.046 4.542 4.350 0.244 0.000 0.207 17 E C -0.061 176.590 176.600 0.084 0.000 1.034 17 E CA -0.530 55.946 56.400 0.127 0.000 1.098 17 E CB -0.405 29.360 29.700 0.109 0.000 1.148 17 E HN 0.227 8.603 8.360 0.026 0.000 0.447 18 K N 1.361 121.798 120.400 0.060 0.000 2.414 18 K HA 0.032 4.380 4.320 0.046 0.000 0.272 18 K C -1.949 174.678 176.600 0.043 0.000 0.993 18 K CA -0.752 55.569 56.287 0.056 0.000 0.964 18 K CB -0.517 32.031 32.500 0.080 0.000 0.925 18 K HN -0.746 7.449 8.250 0.046 0.083 0.487 19 P HA -0.015 4.402 4.420 -0.006 0.000 0.272 19 P C 0.863 178.163 177.300 -0.001 0.000 1.230 19 P CA -0.823 62.282 63.100 0.008 0.000 0.788 19 P CB 0.886 32.594 31.700 0.012 0.000 0.949 20 V N 3.104 123.009 119.914 -0.014 0.000 2.282 20 V HA -0.378 3.719 4.120 -0.038 0.000 0.249 20 V C 1.633 177.710 176.094 -0.028 0.000 1.057 20 V CA 3.481 65.769 62.300 -0.021 0.000 1.032 20 V CB -0.154 31.676 31.823 0.011 0.000 0.645 20 V HN 0.000 8.181 8.190 -0.015 0.000 0.447 21 G N -3.803 104.988 108.800 -0.014 0.000 2.601 21 G HA2 -0.362 3.583 3.960 -0.025 0.000 0.214 21 G HA3 -0.362 3.593 3.960 -0.008 0.000 0.214 21 G C 0.292 175.180 174.900 -0.020 0.000 1.132 21 G CA 1.500 46.590 45.100 -0.017 0.000 0.761 21 G HN 0.113 8.400 8.290 -0.005 0.000 0.550 22 S N -0.402 115.289 115.700 -0.016 0.000 2.470 22 S HA -0.094 4.389 4.470 0.021 0.000 0.225 22 S C 0.729 175.276 174.600 -0.089 0.000 1.006 22 S CA 0.504 58.707 58.200 0.006 0.000 0.934 22 S CB 0.460 63.708 63.200 0.080 0.000 0.778 22 S HN -0.314 7.755 8.310 -0.012 0.234 0.517 23 L N 1.653 122.758 121.223 -0.196 0.000 2.490 23 L HA -0.174 3.678 4.340 -0.814 0.000 0.274 23 L C -0.394 176.330 176.870 -0.242 0.000 1.201 23 L CA 0.350 54.940 54.840 -0.417 0.000 0.869 23 L CB 0.306 42.157 42.059 -0.347 0.000 1.123 23 L HN -0.330 7.678 8.230 -0.135 0.141 0.484 24 A N 2.850 125.514 122.820 -0.259 0.000 2.477 24 A HA -0.092 4.204 4.320 -0.041 0.000 0.246 24 A C 0.366 177.925 177.584 -0.043 0.000 1.078 24 A CA 1.420 53.411 52.037 -0.076 0.000 0.770 24 A CB 0.395 19.411 19.000 0.026 0.000 1.011 24 A HN 0.213 8.096 8.150 -0.447 0.000 0.494 25 G N 0.588 109.381 108.800 -0.012 0.000 2.234 25 G HA2 -0.241 3.724 3.960 0.009 0.000 0.235 25 G HA3 -0.241 3.734 3.960 0.024 0.000 0.235 25 G C -0.541 174.355 174.900 -0.006 0.000 0.997 25 G CA 0.125 45.228 45.100 0.005 0.000 0.623 25 G HN 0.263 8.549 8.290 -0.008 0.000 0.514 26 I N 3.238 123.794 120.570 -0.023 0.000 2.312 26 I HA 0.109 4.262 4.170 -0.028 0.000 0.290 26 I C -0.506 175.596 176.117 -0.025 0.000 1.008 26 I CA -1.262 60.021 61.300 -0.028 0.000 1.226 26 I CB -1.102 36.876 38.000 -0.037 0.000 1.371 26 I HN -0.517 7.582 8.210 -0.039 0.088 0.468 27 G N 6.190 114.976 108.800 -0.023 0.000 2.535 27 G HA2 0.246 4.198 3.960 -0.012 0.000 0.303 27 G HA3 0.246 4.196 3.960 -0.016 0.000 0.303 27 G C -0.029 174.861 174.900 -0.017 0.000 1.237 27 G CA -1.480 43.610 45.100 -0.017 0.000 0.986 27 G HN -0.054 8.219 8.290 -0.028 0.000 0.494 28 E N 0.035 120.228 120.200 -0.011 0.000 2.118 28 E HA -0.363 3.982 4.350 -0.008 0.000 0.195 28 E C 2.084 178.676 176.600 -0.014 0.000 0.992 28 E CA 3.323 59.717 56.400 -0.009 0.000 0.804 28 E CB -0.179 29.518 29.700 -0.005 0.000 0.741 28 E HN 0.410 8.765 8.360 -0.009 0.000 0.458 29 V N 0.258 120.161 119.914 -0.018 0.000 2.358 29 V HA -0.298 3.811 4.120 -0.019 0.000 0.246 29 V C 1.732 177.808 176.094 -0.031 0.000 1.047 29 V CA 2.772 65.058 62.300 -0.022 0.000 1.035 29 V CB -0.635 31.174 31.823 -0.024 0.000 0.658 29 V HN -0.186 7.988 8.190 -0.017 0.006 0.452 30 L N -1.629 119.572 121.223 -0.037 0.000 2.093 30 L HA -0.241 4.060 4.340 -0.065 0.000 0.208 30 L C 2.103 178.945 176.870 -0.046 0.000 1.085 30 L CA 2.632 57.440 54.840 -0.053 0.000 0.755 30 L CB -0.759 41.264 42.059 -0.059 0.000 0.904 30 L HN -0.336 7.874 8.230 -0.033 0.000 0.435 31 G N -2.189 106.593 108.800 -0.030 0.000 2.450 31 G HA2 -0.409 3.540 3.960 -0.018 0.000 0.220 31 G HA3 -0.409 3.544 3.960 -0.012 0.000 0.220 31 G C 0.697 175.593 174.900 -0.005 0.000 1.130 31 G CA 1.935 47.025 45.100 -0.017 0.000 0.760 31 G HN 0.553 8.718 8.290 -0.027 0.108 0.557 32 K N 0.864 121.258 120.400 -0.010 0.000 2.057 32 K HA -0.259 4.063 4.320 0.004 0.000 0.206 32 K C 2.036 178.634 176.600 -0.003 0.000 1.050 32 K CA 3.330 59.615 56.287 -0.004 0.000 0.935 32 K CB -0.119 32.376 32.500 -0.009 0.000 0.715 32 K HN -0.501 7.616 8.250 -0.017 0.124 0.439 33 K N -0.903 119.485 120.400 -0.020 0.000 2.057 33 K HA -0.262 4.048 4.320 -0.018 0.000 0.206 33 K C 2.623 179.222 176.600 -0.001 0.000 1.050 33 K CA 2.989 59.260 56.287 -0.027 0.000 0.935 33 K CB -0.217 32.245 32.500 -0.064 0.000 0.715 33 K HN -0.740 7.407 8.250 -0.031 0.084 0.439 34 L N -1.879 119.343 121.223 -0.003 0.000 2.083 34 L HA -0.405 3.983 4.340 0.080 0.000 0.209 34 L C 1.782 178.770 176.870 0.195 0.000 1.083 34 L CA 3.192 58.080 54.840 0.079 0.000 0.752 34 L CB -0.430 41.638 42.059 0.015 0.000 0.899 34 L HN -0.351 7.862 8.230 -0.030 0.000 0.433 35 E N 0.203 120.467 120.200 0.106 0.000 2.077 35 E HA -0.399 4.071 4.350 0.107 -0.055 0.193 35 E C 2.917 179.557 176.600 0.066 0.000 0.989 35 E CA 3.112 59.563 56.400 0.085 0.000 0.800 35 E CB -0.359 29.365 29.700 0.039 0.000 0.746 35 E HN -0.325 7.987 8.360 0.060 0.084 0.452 36 E N -1.398 118.833 120.200 0.052 0.000 2.338 36 E HA -0.198 4.164 4.350 0.020 0.000 0.197 36 E C 1.457 178.088 176.600 0.052 0.000 1.007 36 E CA 1.843 58.263 56.400 0.033 0.000 0.849 36 E CB -0.061 29.649 29.700 0.017 0.000 0.774 36 E HN -0.512 7.792 8.360 0.044 0.083 0.506 37 R N -3.153 117.416 120.500 0.115 0.000 2.310 37 R HA 0.021 4.424 4.340 0.104 0.000 0.202 37 R C 0.355 176.699 176.300 0.072 0.000 0.933 37 R CA -0.566 55.637 56.100 0.171 0.000 1.054 37 R CB -0.050 30.453 30.300 0.337 0.000 0.985 37 R HN -0.504 7.656 8.270 0.143 0.195 0.489 38 G N -1.794 106.997 108.800 -0.015 0.000 2.163 38 G HA2 -0.298 3.578 3.960 -0.140 0.000 0.213 38 G HA3 -0.298 3.465 3.960 -0.328 0.000 0.213 38 G C -0.301 174.360 174.900 -0.398 0.000 0.991 38 G CA -0.180 44.782 45.100 -0.230 0.000 0.653 38 G HN -0.145 7.987 8.290 0.047 0.186 0.518 39 F N 1.773 121.726 119.950 0.006 0.000 2.387 39 F HA 0.185 4.677 4.527 -0.058 0.000 0.332 39 F C -0.427 175.335 175.800 -0.062 0.000 1.174 39 F CA -1.399 56.587 58.000 -0.023 0.000 1.257 39 F CB -1.206 37.820 39.000 0.044 0.000 1.569 39 F HN -0.330 8.074 8.300 0.252 0.047 0.554 40 D N -0.100 120.301 120.400 0.001 0.000 2.347 40 D HA -0.070 4.581 4.640 0.019 0.000 0.213 40 D C -0.366 175.896 176.300 -0.064 0.000 0.985 40 D CA 0.541 54.532 54.000 -0.016 0.000 0.879 40 D CB 0.421 41.202 40.800 -0.032 0.000 0.919 40 D HN -0.131 8.195 8.370 -0.074 0.000 0.526 41 K N -3.382 116.917 120.400 -0.167 0.000 2.435 41 K HA 0.377 4.614 4.320 -0.139 0.000 0.251 41 K C -0.648 175.776 176.600 -0.294 0.000 0.954 41 K CA -1.739 54.379 56.287 -0.282 0.000 0.820 41 K CB 3.773 35.927 32.500 -0.576 0.000 1.292 41 K HN -0.823 7.270 8.250 -0.179 0.050 0.436 42 A N 1.558 124.268 122.820 -0.184 0.000 1.898 42 A HA -0.252 4.020 4.320 -0.081 0.000 0.216 42 A C 1.226 178.732 177.584 -0.130 0.000 1.181 42 A CA 3.229 55.200 52.037 -0.110 0.000 0.620 42 A CB -0.076 18.909 19.000 -0.025 0.000 0.819 42 A HN 0.140 8.221 8.150 -0.115 0.000 0.442 43 Y N -5.553 114.723 120.300 -0.040 0.000 2.483 43 Y HA -0.211 4.256 4.550 -0.138 0.000 0.291 43 Y C 1.285 177.195 175.900 0.016 0.000 1.143 43 Y CA 0.412 58.472 58.100 -0.066 0.000 1.289 43 Y CB -1.789 36.625 38.460 -0.076 0.000 0.983 43 Y HN 0.072 8.270 8.280 -0.136 0.000 0.556 44 V N -0.347 119.403 119.914 -0.273 0.000 2.591 44 V HA -0.256 3.959 4.120 0.159 0.000 0.249 44 V C 1.457 177.706 176.094 0.258 0.000 1.053 44 V CA 2.376 64.698 62.300 0.036 0.000 1.068 44 V CB -0.961 30.816 31.823 -0.077 0.000 0.689 44 V HN -0.598 7.164 8.190 -0.637 0.045 0.462 45 V N 0.519 120.537 119.914 0.173 0.000 2.488 45 V HA -0.318 3.803 4.120 0.002 0.000 0.246 45 V C 2.022 178.128 176.094 0.021 0.000 1.046 45 V CA 2.586 64.924 62.300 0.063 0.000 1.053 45 V CB -0.797 31.027 31.823 0.003 0.000 0.679 45 V HN -0.544 7.549 8.190 0.055 0.130 0.458 46 L N 0.019 121.249 121.223 0.012 0.000 2.079 46 L HA -0.309 4.027 4.340 -0.007 0.000 0.210 46 L C 1.764 178.696 176.870 0.103 0.000 1.081 46 L CA 3.487 58.337 54.840 0.017 0.000 0.752 46 L CB -0.545 41.471 42.059 -0.072 0.000 0.896 46 L HN 0.336 8.565 8.230 -0.002 0.000 0.433 47 G N -2.900 105.965 108.800 0.108 0.000 2.440 47 G HA2 -0.492 3.529 3.960 0.102 0.000 0.218 47 G HA3 -0.492 3.541 3.960 0.123 0.000 0.218 47 G C 0.698 175.631 174.900 0.055 0.000 1.154 47 G CA 2.435 47.597 45.100 0.104 0.000 0.767 47 G HN -0.391 7.883 8.290 0.119 0.087 0.552 48 Q N 2.387 122.199 119.800 0.019 0.000 2.084 48 Q HA -0.255 4.015 4.340 -0.116 0.000 0.202 48 Q C 1.855 177.802 176.000 -0.088 0.000 0.978 48 Q CA 2.547 58.267 55.803 -0.138 0.000 0.844 48 Q CB -0.604 27.848 28.738 -0.477 0.000 0.898 48 Q HN -0.717 7.486 8.270 0.055 0.100 0.426 49 F N 0.732 120.587 119.950 -0.159 0.000 2.161 49 F HA -0.398 4.053 4.527 -0.128 0.000 0.300 49 F C 1.305 177.048 175.800 -0.096 0.000 1.089 49 F CA 3.301 61.206 58.000 -0.160 0.000 1.282 49 F CB 0.033 38.873 39.000 -0.265 0.000 1.010 49 F HN -0.578 7.716 8.300 0.121 0.079 0.485 50 L N -2.450 118.740 121.223 -0.055 0.000 2.093 50 L HA -0.372 3.840 4.340 -0.213 0.000 0.208 50 L C 2.578 179.365 176.870 -0.137 0.000 1.085 50 L CA 3.159 57.931 54.840 -0.112 0.000 0.755 50 L CB -0.392 41.684 42.059 0.028 0.000 0.904 50 L HN -0.034 8.164 8.230 0.101 0.093 0.435 51 V N -0.049 119.809 119.914 -0.094 0.000 2.626 51 V HA -0.356 3.731 4.120 -0.055 0.000 0.252 51 V C 1.204 177.235 176.094 -0.105 0.000 1.067 51 V CA 3.872 66.126 62.300 -0.077 0.000 1.081 51 V CB 0.030 31.821 31.823 -0.053 0.000 0.686 51 V HN -0.014 8.052 8.190 -0.065 0.085 0.468 52 L N -3.975 117.153 121.223 -0.157 0.000 2.627 52 L HA 0.037 4.334 4.340 -0.072 0.000 0.232 52 L C -0.831 175.926 176.870 -0.187 0.000 1.150 52 L CA -0.591 54.172 54.840 -0.129 0.000 0.917 52 L CB -1.194 40.823 42.059 -0.069 0.000 1.104 52 L HN -0.361 7.622 8.230 -0.194 0.130 0.445 53 K N -2.704 117.556 120.400 -0.234 0.000 3.012 53 K HA -0.440 3.750 4.320 -0.217 0.000 0.259 53 K C -1.019 175.402 176.600 -0.299 0.000 0.989 53 K CA 1.013 57.169 56.287 -0.219 0.000 0.728 53 K CB -2.834 29.603 32.500 -0.104 0.000 1.260 53 K HN -0.476 7.454 8.250 -0.217 0.190 0.480 54 K N -9.296 110.718 120.400 -0.644 0.000 3.209 54 K HA -0.461 2.947 4.320 -1.521 0.000 0.289 54 K C -1.046 175.534 176.600 -0.034 0.000 1.191 54 K CA 1.172 57.062 56.287 -0.662 0.000 0.851 54 K CB -1.882 30.429 32.500 -0.315 0.000 1.242 54 K HN -0.398 7.316 8.250 -0.866 0.017 0.480 55 D N 0.892 121.281 120.400 -0.018 0.000 2.349 55 D HA -0.106 4.597 4.640 0.106 0.000 0.266 55 D C 0.456 176.911 176.300 0.258 0.000 1.293 55 D CA 0.992 55.059 54.000 0.111 0.000 0.926 55 D CB 0.061 40.902 40.800 0.069 0.000 1.090 55 D HN 0.032 8.153 8.370 -0.120 0.177 0.502 56 E N 5.502 125.860 120.200 0.264 0.000 2.077 56 E HA -0.412 4.226 4.350 0.479 0.000 0.193 56 E C 0.875 177.582 176.600 0.177 0.000 0.989 56 E CA 4.015 60.529 56.400 0.189 0.000 0.800 56 E CB 0.130 29.631 29.700 -0.332 0.000 0.746 56 E HN -0.009 8.472 8.360 0.203 0.000 0.452 57 D N -1.381 119.082 120.400 0.105 0.000 2.144 57 D HA -0.184 4.496 4.640 0.067 0.000 0.200 57 D C 2.333 178.712 176.300 0.132 0.000 0.978 57 D CA 3.086 57.138 54.000 0.088 0.000 0.833 57 D CB -1.078 39.752 40.800 0.049 0.000 0.961 57 D HN 0.464 8.881 8.370 0.079 0.000 0.470 58 L N -1.159 120.158 121.223 0.157 0.000 2.109 58 L HA -0.249 4.171 4.340 0.132 0.000 0.207 58 L C 2.112 179.136 176.870 0.256 0.000 1.086 58 L CA 2.729 57.669 54.840 0.167 0.000 0.760 58 L CB -0.145 41.993 42.059 0.131 0.000 0.910 58 L HN -0.638 7.681 8.230 0.148 0.000 0.437 59 F N 0.387 120.451 119.950 0.190 0.000 2.075 59 F HA -0.433 4.251 4.527 0.262 0.000 0.297 59 F C 1.330 177.327 175.800 0.328 0.000 1.113 59 F CA 3.920 62.091 58.000 0.286 0.000 1.218 59 F CB 0.130 39.359 39.000 0.382 0.000 0.984 59 F HN 0.248 8.811 8.300 0.437 0.000 0.472 60 R N -1.805 118.822 120.500 0.212 0.000 2.081 60 R HA -0.525 3.766 4.340 -0.081 0.000 0.235 60 R C 2.334 178.609 176.300 -0.041 0.000 1.131 60 R CA 4.166 60.285 56.100 0.032 0.000 0.960 60 R CB -0.353 30.011 30.300 0.105 0.000 0.856 60 R HN 0.174 8.681 8.270 0.394 0.000 0.436 61 E N -0.264 119.952 120.200 0.027 0.000 2.106 61 E HA -0.327 4.003 4.350 -0.034 0.000 0.192 61 E C 1.746 178.335 176.600 -0.019 0.000 0.984 61 E CA 3.026 59.427 56.400 0.002 0.000 0.806 61 E CB -0.048 29.676 29.700 0.040 0.000 0.750 61 E HN -0.367 8.041 8.360 0.081 0.000 0.458 62 W N 1.212 122.417 121.300 -0.158 0.000 2.355 62 W HA -0.352 4.241 4.660 -0.111 0.000 0.309 62 W C 1.772 178.130 176.519 -0.268 0.000 1.206 62 W CA 4.258 61.495 57.345 -0.181 0.000 1.284 62 W CB 0.002 29.362 29.460 -0.166 0.000 1.145 62 W HN 0.066 8.271 8.180 0.188 0.087 0.502 63 L N -0.493 120.463 121.223 -0.444 0.000 2.027 63 L HA -0.423 3.059 4.340 -1.430 0.000 0.206 63 L C 1.549 178.094 176.870 -0.541 0.000 1.074 63 L CA 3.353 57.733 54.840 -0.767 0.000 0.745 63 L CB -0.390 41.363 42.059 -0.509 0.000 0.898 63 L HN 0.135 8.240 8.230 -0.209 0.000 0.433 64 K N -0.634 119.567 120.400 -0.333 0.000 2.026 64 K HA -0.412 3.869 4.320 -0.213 -0.089 0.208 64 K C 2.300 178.753 176.600 -0.245 0.000 1.048 64 K CA 3.602 59.751 56.287 -0.230 0.000 0.929 64 K CB -0.321 32.094 32.500 -0.140 0.000 0.713 64 K HN -0.173 7.910 8.250 -0.278 0.000 0.439 65 D N -3.436 116.814 120.400 -0.250 0.000 2.219 65 D HA -0.166 4.379 4.640 -0.159 0.000 0.205 65 D C 1.397 177.520 176.300 -0.295 0.000 0.970 65 D CA 2.664 56.535 54.000 -0.214 0.000 0.851 65 D CB -0.039 40.669 40.800 -0.153 0.000 0.943 65 D HN -0.006 8.220 8.370 -0.239 0.000 0.488 66 T N -1.123 113.131 114.554 -0.499 0.000 2.896 66 T HA -0.039 4.069 4.350 -0.404 0.000 0.263 66 T C 1.099 175.566 174.700 -0.388 0.000 1.050 66 T CA 3.641 65.405 62.100 -0.560 0.000 1.140 66 T CB 0.662 68.853 68.868 -1.127 0.000 0.877 66 T HN -0.051 7.698 8.240 -0.614 0.123 0.457 67 C N -4.372 114.710 119.300 -0.364 0.000 3.484 67 C HA 0.437 4.781 4.460 -0.194 0.000 0.543 67 C C -0.028 174.857 174.990 -0.176 0.000 1.395 67 C CA -1.344 57.531 59.018 -0.239 0.000 2.412 67 C CB 3.279 30.873 27.740 -0.243 0.000 3.532 67 C HN 0.209 8.189 8.230 -0.418 0.000 0.584 68 G N 0.434 109.123 108.800 -0.185 0.000 2.143 68 G HA2 -0.346 3.615 3.960 -0.125 0.000 0.175 68 G HA3 -0.346 3.550 3.960 -0.107 0.000 0.175 68 G C -0.821 174.011 174.900 -0.113 0.000 1.004 68 G CA -0.257 44.765 45.100 -0.129 0.000 0.671 68 G HN -0.395 7.667 8.290 -0.237 0.086 0.512 69 A N -0.224 122.515 122.820 -0.135 0.000 2.547 69 A HA -0.262 4.009 4.320 -0.082 0.000 0.233 69 A C -0.850 176.689 177.584 -0.073 0.000 1.067 69 A CA 0.799 52.777 52.037 -0.099 0.000 0.763 69 A CB 0.714 19.648 19.000 -0.110 0.000 1.007 69 A HN -0.524 7.518 8.150 -0.181 0.000 0.506 70 N N 0.673 119.344 118.700 -0.048 0.000 2.447 70 N HA 0.045 4.761 4.740 -0.040 0.000 0.271 70 N C 1.316 176.813 175.510 -0.022 0.000 1.226 70 N CA -0.867 52.162 53.050 -0.035 0.000 0.980 70 N CB 1.241 39.713 38.487 -0.026 0.000 1.206 70 N HN -0.420 8.097 8.380 -0.042 -0.163 0.558 71 A N 0.760 123.570 122.820 -0.016 0.000 1.972 71 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 71 A C 1.941 179.530 177.584 0.007 0.000 1.169 71 A CA 3.254 55.289 52.037 -0.005 0.000 0.635 71 A CB -0.127 18.868 19.000 -0.008 0.000 0.810 71 A HN 0.513 8.652 8.150 -0.019 0.000 0.446 72 K N -2.507 117.894 120.400 0.002 0.000 2.025 72 K HA -0.317 4.008 4.320 0.009 0.000 0.207 72 K C 2.217 178.829 176.600 0.020 0.000 1.049 72 K CA 3.055 59.346 56.287 0.008 0.000 0.933 72 K CB -0.441 32.059 32.500 -0.000 0.000 0.714 72 K HN 0.116 8.346 8.250 -0.005 0.018 0.438 73 Q N -2.556 117.253 119.800 0.015 0.000 2.224 73 Q HA -0.213 4.141 4.340 0.023 0.000 0.203 73 Q C 2.361 178.399 176.000 0.064 0.000 0.970 73 Q CA 3.126 58.943 55.803 0.024 0.000 0.865 73 Q CB 0.053 28.791 28.738 0.000 0.000 0.922 73 Q HN 0.187 8.458 8.270 0.003 0.000 0.445 74 S N 0.737 116.481 115.700 0.073 0.000 2.383 74 S HA -0.343 4.247 4.470 0.201 0.000 0.227 74 S C 1.671 176.411 174.600 0.234 0.000 1.026 74 S CA 3.760 62.057 58.200 0.161 0.000 0.981 74 S CB -0.380 62.884 63.200 0.107 0.000 0.818 74 S HN -0.289 8.027 8.310 0.041 0.018 0.472 75 R N 1.111 121.696 120.500 0.142 0.000 2.096 75 R HA -0.345 4.094 4.340 0.165 0.000 0.235 75 R C 1.988 178.384 176.300 0.161 0.000 1.127 75 R CA 3.790 59.974 56.100 0.140 0.000 0.968 75 R CB -0.216 30.121 30.300 0.063 0.000 0.861 75 R HN -0.780 7.544 8.270 0.090 0.000 0.440 76 D N -0.398 120.066 120.400 0.106 0.000 2.117 76 D HA -0.138 4.525 4.640 0.039 0.000 0.198 76 D C 2.228 178.584 176.300 0.093 0.000 0.982 76 D CA 3.159 57.201 54.000 0.070 0.000 0.828 76 D CB -0.500 40.321 40.800 0.034 0.000 0.967 76 D HN -0.597 7.825 8.370 0.086 0.000 0.464 77 C N -0.239 119.140 119.300 0.131 0.000 2.446 77 C HA -0.227 4.320 4.460 -0.023 -0.101 0.277 77 C C 1.617 176.591 174.990 -0.025 0.000 1.275 77 C CA 4.935 64.006 59.018 0.089 0.000 1.727 77 C CB 0.164 28.075 27.740 0.284 0.000 2.010 77 C HN -0.661 7.669 8.230 0.166 0.000 0.486 78 F N 1.663 121.595 119.950 -0.029 0.000 2.031 78 F HA -0.419 3.774 4.527 -0.557 0.000 0.295 78 F C 1.554 177.246 175.800 -0.180 0.000 1.133 78 F CA 4.595 62.474 58.000 -0.202 0.000 1.188 78 F CB -0.022 38.997 39.000 0.032 0.000 0.974 78 F HN 0.301 8.837 8.300 0.394 0.000 0.473 79 G N -3.065 105.843 108.800 0.180 0.000 2.432 79 G HA2 -0.457 3.527 3.960 0.041 0.000 0.219 79 G HA3 -0.457 3.624 3.960 0.203 0.000 0.219 79 G C 0.720 175.649 174.900 0.048 0.000 1.135 79 G CA 2.169 47.332 45.100 0.106 0.000 0.767 79 G HN -0.115 8.409 8.290 0.389 0.000 0.550 80 C N 2.099 121.427 119.300 0.048 0.000 2.476 80 C HA -0.397 4.181 4.460 0.196 0.000 0.278 80 C C 1.459 176.362 174.990 -0.144 0.000 1.274 80 C CA 3.781 62.826 59.018 0.044 0.000 1.713 80 C CB 0.059 27.793 27.740 -0.010 0.000 2.039 80 C HN -0.321 7.830 8.230 0.033 0.099 0.484 81 L N -0.692 120.291 121.223 -0.401 0.000 2.072 81 L HA -0.435 3.733 4.340 -0.286 0.000 0.205 81 L C 1.929 178.470 176.870 -0.549 0.000 1.079 81 L CA 2.993 57.495 54.840 -0.564 0.000 0.752 81 L CB -0.482 40.916 42.059 -1.101 0.000 0.906 81 L HN 0.426 8.272 8.230 -0.451 0.114 0.436 82 R N -0.683 119.372 120.500 -0.742 0.000 2.081 82 R HA -0.438 3.714 4.340 -0.313 0.000 0.235 82 R C 1.985 178.227 176.300 -0.096 0.000 1.131 82 R CA 3.715 59.551 56.100 -0.439 0.000 0.960 82 R CB -0.072 29.865 30.300 -0.605 0.000 0.856 82 R HN 0.456 8.095 8.270 -0.873 0.107 0.436 83 E N -0.671 119.507 120.200 -0.036 0.000 2.107 83 E HA -0.281 4.251 4.350 0.024 -0.168 0.191 83 E C 1.965 178.633 176.600 0.113 0.000 0.982 83 E CA 2.367 58.795 56.400 0.047 0.000 0.809 83 E CB -0.242 29.503 29.700 0.075 0.000 0.756 83 E HN -0.231 7.979 8.360 -0.079 0.103 0.459 84 W N 1.249 122.582 121.300 0.055 0.000 2.358 84 W HA -0.347 4.486 4.660 0.289 0.000 0.303 84 W C 1.308 177.966 176.519 0.232 0.000 1.208 84 W CA 4.735 62.218 57.345 0.231 0.000 1.274 84 W CB 0.006 29.662 29.460 0.327 0.000 1.138 84 W HN -0.445 7.919 8.180 0.307 0.000 0.515 85 C N -1.788 117.760 119.300 0.414 0.000 2.425 85 C HA -0.623 4.036 4.460 0.332 0.000 0.277 85 C C 2.107 177.102 174.990 0.009 0.000 1.280 85 C CA 5.729 64.906 59.018 0.266 0.000 1.744 85 C CB -0.362 27.569 27.740 0.319 0.000 1.989 85 C HN -0.079 8.396 8.230 0.410 0.000 0.491 86 D N 0.644 121.037 120.400 -0.012 0.000 2.182 86 D HA -0.258 4.354 4.640 -0.047 0.000 0.201 86 D C 0.879 177.057 176.300 -0.203 0.000 0.986 86 D CA 3.267 57.222 54.000 -0.075 0.000 0.847 86 D CB -0.705 40.066 40.800 -0.048 0.000 0.942 86 D HN -0.296 8.007 8.370 0.037 0.090 0.467 87 A N -2.787 119.825 122.820 -0.347 0.000 1.997 87 A HA -0.027 3.999 4.320 -0.489 0.000 0.212 87 A C 0.861 177.880 177.584 -0.941 0.000 1.178 87 A CA 1.738 53.386 52.037 -0.647 0.000 0.698 87 A CB 0.848 19.355 19.000 -0.823 0.000 0.842 87 A HN -0.619 7.227 8.150 -0.287 0.132 0.458 88 F N -4.091 115.410 119.950 -0.749 0.000 2.678 88 F HA 0.240 4.426 4.527 -0.567 0.000 0.305 88 F C -0.259 175.284 175.800 -0.428 0.000 1.090 88 F CA 0.254 57.758 58.000 -0.827 0.000 1.272 88 F CB 2.104 39.920 39.000 -1.973 0.000 1.060 88 F HN 0.226 7.928 8.300 -0.696 0.181 0.576 89 L N 0.000 121.149 121.223 -0.124 0.000 2.949 89 L HA 0.000 4.355 4.340 0.024 0.000 0.249 89 L CA 0.000 54.851 54.840 0.018 0.000 0.813 89 L CB 0.000 42.154 42.059 0.158 0.000 0.961 89 L HN 0.000 8.015 8.230 -0.185 0.104 0.502