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 1ysy_6_A DATA FIRST_RESID 1 DATA SEQUENCE GHSKMSDVKC TSVVLLSVLQ QLRVESSSKL WAQCVQLHND ILLAKDTTEA DATA SEQUENCE FEKMVSLLSV LLSMQGAVDI NRLCEEMLDN RATLQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 1 G C 0.000 174.939 174.900 0.065 0.000 0.946 1 G CA 0.000 45.124 45.100 0.040 0.000 0.502 2 H N 3.021 122.083 119.070 -0.014 0.000 2.711 2 H HA 0.066 4.614 4.556 -0.013 0.000 0.381 2 H C -0.836 174.481 175.328 -0.018 0.000 1.535 2 H CA 0.332 56.371 56.048 -0.014 0.000 1.470 2 H CB 0.949 30.703 29.762 -0.013 0.000 1.551 2 H HN 0.085 8.477 8.280 0.186 0.000 0.613 3 S N 1.925 117.210 115.700 -0.692 0.000 2.312 3 S HA 0.160 4.503 4.470 -0.211 0.000 0.173 3 S C -1.415 172.894 174.600 -0.485 0.000 1.488 3 S CA -0.431 57.522 58.200 -0.412 0.000 1.239 3 S CB 0.816 63.867 63.200 -0.247 0.000 1.215 3 S HN 0.197 7.558 8.310 -1.583 0.000 0.438 4 K N 2.916 123.177 120.400 -0.233 0.000 2.156 4 K HA -0.007 4.316 4.320 0.005 0.000 0.242 4 K C 1.343 177.918 176.600 -0.042 0.000 1.033 4 K CA 0.363 56.646 56.287 -0.007 0.000 0.878 4 K CB 0.535 33.134 32.500 0.165 0.000 1.057 4 K HN 0.075 8.301 8.250 -0.040 0.000 0.505 5 M N -2.522 117.073 119.600 -0.009 0.000 2.801 5 M HA -0.511 3.966 4.480 -0.004 0.000 0.146 5 M C -1.078 175.201 176.300 -0.035 0.000 0.699 5 M CA 1.872 57.160 55.300 -0.021 0.000 0.556 5 M CB -0.655 31.926 32.600 -0.031 0.000 2.050 5 M HN 0.554 8.858 8.290 0.024 0.000 0.258 6 S N -1.797 113.866 115.700 -0.060 0.000 3.251 6 S HA -0.318 4.105 4.470 -0.078 0.000 0.633 6 S C -1.529 173.044 174.600 -0.046 0.000 2.788 6 S CA 1.606 59.769 58.200 -0.061 0.000 3.086 6 S CB -0.534 62.633 63.200 -0.056 0.000 0.327 6 S HN -0.188 7.981 8.310 -0.076 0.095 1.718 7 D N 1.426 121.804 120.400 -0.037 0.000 2.336 7 D HA 0.081 4.703 4.640 -0.029 0.000 0.249 7 D C -0.538 175.751 176.300 -0.019 0.000 1.213 7 D CA 0.379 54.363 54.000 -0.028 0.000 0.870 7 D CB -0.037 40.748 40.800 -0.024 0.000 1.076 7 D HN 0.137 8.484 8.370 -0.038 0.000 0.483 8 V N 2.732 122.636 119.914 -0.016 0.000 3.261 8 V HA 0.156 4.272 4.120 -0.007 0.000 0.330 8 V C 0.335 176.427 176.094 -0.003 0.000 1.461 8 V CA -1.169 61.126 62.300 -0.008 0.000 1.127 8 V CB 0.948 32.767 31.823 -0.007 0.000 1.044 8 V HN 0.035 8.213 8.190 -0.019 0.000 0.499 9 K N -0.816 119.582 120.400 -0.003 0.000 10.669 9 K HA -0.375 3.946 4.320 0.001 0.000 0.523 9 K C 0.394 177.000 176.600 0.010 0.000 0.380 9 K CA 2.657 58.946 56.287 0.003 0.000 1.946 9 K CB -1.860 30.642 32.500 0.003 0.000 0.755 9 K HN 0.307 8.552 8.250 -0.008 0.000 1.190 10 C N 0.301 119.610 119.300 0.016 0.000 2.539 10 C HA 0.009 4.491 4.460 0.037 0.000 0.271 10 C C 1.567 176.585 174.990 0.047 0.000 1.412 10 C CA 0.055 59.092 59.018 0.032 0.000 1.729 10 C CB 0.146 27.904 27.740 0.029 0.000 1.739 10 C HN 0.097 8.290 8.230 0.012 0.043 0.570 11 T N 2.219 116.785 114.554 0.018 0.000 2.427 11 T HA -0.439 3.903 4.350 -0.014 0.000 0.244 11 T C 1.150 175.839 174.700 -0.019 0.000 1.325 11 T CA 4.707 66.798 62.100 -0.015 0.000 1.173 11 T CB -0.002 68.840 68.868 -0.043 0.000 0.859 11 T HN -0.265 7.894 8.240 0.007 0.085 0.415 12 S N -0.940 114.751 115.700 -0.015 0.000 2.526 12 S HA 0.037 4.486 4.470 -0.036 0.000 0.247 12 S C -0.033 174.697 174.600 0.217 0.000 1.076 12 S CA -0.302 57.932 58.200 0.056 0.000 1.105 12 S CB -0.763 62.407 63.200 -0.050 0.000 0.793 12 S HN 0.096 8.396 8.310 -0.016 0.000 0.458 13 V N -0.221 119.808 119.914 0.191 0.000 3.371 13 V HA 0.175 4.379 4.120 0.140 0.000 0.246 13 V C 0.609 176.782 176.094 0.132 0.000 1.303 13 V CA 1.185 63.568 62.300 0.138 0.000 1.156 13 V CB 1.524 33.396 31.823 0.082 0.000 0.929 13 V HN 0.180 8.264 8.190 0.164 0.203 0.459 14 V N -0.115 119.894 119.914 0.157 0.000 2.252 14 V HA -0.532 3.627 4.120 0.066 0.000 0.249 14 V C 1.929 178.064 176.094 0.067 0.000 1.056 14 V CA 4.034 66.399 62.300 0.108 0.000 1.022 14 V CB -0.658 31.234 31.823 0.114 0.000 0.641 14 V HN -0.063 8.231 8.190 0.174 0.000 0.445 15 L N -1.377 119.844 121.223 -0.005 0.000 2.046 15 L HA -0.217 4.084 4.340 -0.066 0.000 0.208 15 L C 1.512 178.368 176.870 -0.022 0.000 1.077 15 L CA 2.465 57.195 54.840 -0.184 0.000 0.747 15 L CB -0.049 41.458 42.059 -0.921 0.000 0.896 15 L HN -0.747 7.557 8.230 0.124 0.000 0.432 16 L N -5.400 115.852 121.223 0.049 0.000 2.450 16 L HA -0.318 4.143 4.340 0.201 0.000 0.224 16 L C 0.612 177.527 176.870 0.075 0.000 1.149 16 L CA 1.999 56.917 54.840 0.130 0.000 0.816 16 L CB -0.478 41.681 42.059 0.168 0.000 0.932 16 L HN -0.453 7.688 8.230 0.057 0.123 0.449 17 S N -3.806 111.924 115.700 0.050 0.000 2.540 17 S HA 0.058 4.542 4.470 0.025 0.000 0.218 17 S C -0.166 174.448 174.600 0.023 0.000 0.977 17 S CA 1.147 59.364 58.200 0.030 0.000 0.918 17 S CB 0.658 63.873 63.200 0.024 0.000 0.806 17 S HN -0.623 7.565 8.310 0.051 0.152 0.496 18 V N 1.318 121.251 119.914 0.033 0.000 2.784 18 V HA -0.068 4.075 4.120 0.038 0.000 0.231 18 V C 0.072 176.191 176.094 0.041 0.000 1.128 18 V CA 1.608 63.935 62.300 0.046 0.000 1.178 18 V CB 1.111 32.983 31.823 0.082 0.000 0.943 18 V HN 0.037 8.043 8.190 0.037 0.206 0.500 19 L N -1.486 119.765 121.223 0.047 0.000 2.194 19 L HA -0.061 4.301 4.340 0.037 0.000 0.197 19 L C 1.008 177.876 176.870 -0.003 0.000 1.106 19 L CA 1.634 56.500 54.840 0.045 0.000 0.785 19 L CB 0.530 42.637 42.059 0.080 0.000 0.960 19 L HN -0.019 8.241 8.230 0.050 0.000 0.465 20 Q N -1.731 118.070 119.800 0.002 0.000 2.248 20 Q HA -0.461 3.765 4.340 -0.342 -0.091 0.208 20 Q C 1.683 177.596 176.000 -0.145 0.000 0.984 20 Q CA 2.573 58.266 55.803 -0.183 0.000 0.875 20 Q CB -1.326 27.297 28.738 -0.190 0.000 0.910 20 Q HN -0.054 8.293 8.270 0.129 0.000 0.433 21 Q N -1.750 118.018 119.800 -0.055 0.000 2.142 21 Q HA -0.330 3.989 4.340 -0.034 0.000 0.213 21 Q C 1.091 177.054 176.000 -0.062 0.000 1.004 21 Q CA 2.658 58.437 55.803 -0.041 0.000 0.883 21 Q CB 0.072 28.803 28.738 -0.012 0.000 0.939 21 Q HN -0.123 8.176 8.270 -0.014 -0.038 0.413 22 L N -6.770 114.413 121.223 -0.067 0.000 2.746 22 L HA 0.139 4.430 4.340 -0.082 0.000 0.230 22 L C 2.543 179.354 176.870 -0.097 0.000 1.034 22 L CA 1.015 55.811 54.840 -0.074 0.000 0.922 22 L CB 0.680 42.711 42.059 -0.047 0.000 1.496 22 L HN -0.710 7.463 8.230 -0.062 0.020 0.498 23 R N -0.227 120.221 120.500 -0.086 0.000 2.105 23 R HA -0.256 4.045 4.340 -0.066 0.000 0.239 23 R C 0.396 176.614 176.300 -0.137 0.000 1.135 23 R CA 3.273 59.323 56.100 -0.084 0.000 0.967 23 R CB 0.333 30.602 30.300 -0.052 0.000 0.861 23 R HN -0.479 7.753 8.270 -0.063 0.000 0.442 24 V N -2.494 117.282 119.914 -0.231 0.000 2.575 24 V HA 0.141 4.083 4.120 -0.295 0.000 0.281 24 V C -2.186 173.569 176.094 -0.565 0.000 1.087 24 V CA -2.012 60.050 62.300 -0.397 0.000 1.193 24 V CB 0.321 31.858 31.823 -0.476 0.000 1.426 24 V HN -0.773 7.258 8.190 -0.216 0.030 0.623 25 E N 4.187 124.174 120.200 -0.355 0.000 2.351 25 E HA -0.046 4.105 4.350 -0.400 -0.041 0.266 25 E C -1.298 175.105 176.600 -0.329 0.000 1.031 25 E CA 0.277 56.481 56.400 -0.326 0.000 0.911 25 E CB -0.060 29.531 29.700 -0.182 0.000 0.986 25 E HN -0.595 7.616 8.360 -0.248 0.000 0.446 26 S N 3.908 119.375 115.700 -0.389 0.000 2.724 26 S HA 0.289 4.670 4.470 -0.149 0.000 0.278 26 S C -1.082 173.444 174.600 -0.123 0.000 1.190 26 S CA -0.769 57.286 58.200 -0.241 0.000 0.860 26 S CB 1.349 64.394 63.200 -0.257 0.000 1.206 26 S HN 0.120 8.145 8.310 -0.476 0.000 0.507 27 S N 0.128 115.837 115.700 0.014 0.000 2.669 27 S HA 0.194 4.750 4.470 0.143 0.000 0.270 27 S C -0.862 173.943 174.600 0.341 0.000 1.225 27 S CA -0.684 57.597 58.200 0.137 0.000 0.991 27 S CB 1.015 64.270 63.200 0.091 0.000 0.987 27 S HN -0.120 8.198 8.310 0.014 0.000 0.552 28 S N 2.509 118.441 115.700 0.388 0.000 2.700 28 S HA 0.069 4.909 4.470 0.617 0.000 0.321 28 S C -0.732 173.984 174.600 0.195 0.000 1.161 28 S CA 0.685 59.100 58.200 0.358 0.000 1.078 28 S CB -0.785 62.492 63.200 0.129 0.000 1.302 28 S HN 0.291 8.767 8.310 0.277 0.000 0.540 29 K N 6.975 127.524 120.400 0.247 0.000 4.450 29 K HA 0.189 4.561 4.320 0.088 0.000 0.247 29 K C 0.451 177.122 176.600 0.118 0.000 1.242 29 K CA -0.424 55.948 56.287 0.141 0.000 1.820 29 K CB 0.731 33.307 32.500 0.127 0.000 2.701 29 K HN -0.219 8.291 8.250 0.432 0.000 0.569 30 L N 0.110 121.421 121.223 0.147 0.000 2.044 30 L HA -0.055 4.326 4.340 0.068 0.000 0.205 30 L C 1.746 178.704 176.870 0.146 0.000 1.075 30 L CA 2.489 57.399 54.840 0.117 0.000 0.747 30 L CB -0.558 41.568 42.059 0.110 0.000 0.903 30 L HN 0.253 8.582 8.230 0.165 0.000 0.435 31 W N 0.975 122.281 121.300 0.010 0.000 2.374 31 W HA -0.383 4.282 4.660 0.009 0.000 0.288 31 W C 0.591 177.121 176.519 0.020 0.000 1.218 31 W CA 3.624 60.975 57.345 0.010 0.000 1.245 31 W CB -0.872 28.591 29.460 0.004 0.000 1.126 31 W HN -0.197 8.247 8.180 0.440 0.000 0.545 32 A N -0.646 121.892 122.820 -0.470 0.000 2.024 32 A HA -0.474 3.137 4.320 -1.181 0.000 0.220 32 A C 1.292 178.676 177.584 -0.333 0.000 1.164 32 A CA 2.790 54.434 52.037 -0.655 0.000 0.643 32 A CB -1.152 17.625 19.000 -0.372 0.000 0.806 32 A HN 0.163 8.251 8.150 -0.043 0.037 0.451 33 Q N -2.588 117.113 119.800 -0.166 0.000 2.291 33 Q HA -0.217 4.068 4.340 -0.091 0.000 0.206 33 Q C 1.019 176.965 176.000 -0.089 0.000 0.976 33 Q CA 2.579 58.326 55.803 -0.093 0.000 0.875 33 Q CB -0.163 28.553 28.738 -0.036 0.000 0.927 33 Q HN 0.025 8.095 8.270 -0.106 0.137 0.450 34 C N -3.494 115.735 119.300 -0.119 0.000 2.935 34 C HA 0.189 4.627 4.460 -0.037 0.000 0.308 34 C C 0.897 175.833 174.990 -0.090 0.000 1.263 34 C CA 0.852 59.828 59.018 -0.070 0.000 1.738 34 C CB 1.888 29.620 27.740 -0.014 0.000 2.237 34 C HN -0.173 7.784 8.230 -0.181 0.163 0.600 35 V N 3.597 123.351 119.914 -0.267 0.000 2.332 35 V HA -0.391 3.725 4.120 -0.006 0.000 0.248 35 V C 2.321 178.436 176.094 0.035 0.000 1.055 35 V CA 4.358 66.565 62.300 -0.155 0.000 1.038 35 V CB 0.094 31.550 31.823 -0.613 0.000 0.651 35 V HN -0.151 7.667 8.190 -0.453 0.100 0.450 36 Q N -2.896 116.844 119.800 -0.099 0.000 2.291 36 Q HA -0.198 4.206 4.340 -0.107 -0.128 0.206 36 Q C 0.920 176.871 176.000 -0.081 0.000 0.976 36 Q CA 2.342 58.089 55.803 -0.093 0.000 0.875 36 Q CB -0.604 28.078 28.738 -0.093 0.000 0.927 36 Q HN 0.251 8.417 8.270 -0.173 0.000 0.450 37 L N -1.952 119.246 121.223 -0.042 0.000 2.307 37 L HA 0.137 4.452 4.340 -0.042 0.000 0.211 37 L C 1.101 177.966 176.870 -0.007 0.000 1.099 37 L CA 0.587 55.411 54.840 -0.026 0.000 0.816 37 L CB 0.383 42.440 42.059 -0.005 0.000 0.952 37 L HN -0.515 7.670 8.230 -0.028 0.028 0.455 38 H N 0.708 119.757 119.070 -0.035 0.000 2.352 38 H HA -0.382 4.176 4.556 0.003 0.000 0.299 38 H C 1.178 176.510 175.328 0.006 0.000 1.097 38 H CA 3.699 59.744 56.048 -0.006 0.000 1.311 38 H CB -0.295 29.470 29.762 0.005 0.000 1.377 38 H HN -0.225 8.036 8.280 0.147 0.106 0.504 39 N N -3.269 115.019 118.700 -0.688 0.000 2.573 39 N HA -0.297 4.149 4.740 -0.491 0.000 0.187 39 N C 0.561 175.956 175.510 -0.192 0.000 1.107 39 N CA 1.847 54.598 53.050 -0.499 0.000 0.918 39 N CB -0.579 37.625 38.487 -0.472 0.000 0.966 39 N HN -0.605 7.365 8.380 -0.669 0.009 0.448 40 D N 1.434 121.764 120.400 -0.116 0.000 2.149 40 D HA -0.112 4.507 4.640 -0.034 0.000 0.206 40 D C 1.731 178.025 176.300 -0.010 0.000 0.967 40 D CA 2.713 56.689 54.000 -0.041 0.000 0.848 40 D CB 1.144 41.932 40.800 -0.020 0.000 0.998 40 D HN -0.247 7.860 8.370 -0.117 0.192 0.474 41 I N 0.948 121.521 120.570 0.004 0.000 2.530 41 I HA -0.404 3.781 4.170 0.025 0.000 0.257 41 I C 2.339 178.488 176.117 0.055 0.000 1.179 41 I CA 2.764 64.085 61.300 0.035 0.000 1.440 41 I CB -1.120 36.914 38.000 0.056 0.000 1.087 41 I HN 0.014 8.221 8.210 -0.005 0.000 0.440 42 L N -1.604 119.654 121.223 0.058 0.000 2.079 42 L HA -0.258 4.154 4.340 0.120 0.000 0.210 42 L C 0.731 177.636 176.870 0.058 0.000 1.081 42 L CA 2.029 56.916 54.840 0.078 0.000 0.752 42 L CB -1.087 41.010 42.059 0.062 0.000 0.896 42 L HN -0.628 7.574 8.230 0.025 0.043 0.433 43 L N -4.231 117.015 121.223 0.038 0.000 3.048 43 L HA 0.162 4.526 4.340 0.040 0.000 0.234 43 L C 0.375 177.263 176.870 0.030 0.000 1.318 43 L CA -2.010 52.851 54.840 0.036 0.000 1.109 43 L CB -3.297 38.782 42.059 0.034 0.000 1.480 43 L HN 0.117 8.243 8.230 0.028 0.120 0.495 44 A N 1.737 124.575 122.820 0.031 0.000 1.898 44 A HA -0.150 4.179 4.320 0.016 0.000 0.214 44 A C 0.360 177.953 177.584 0.015 0.000 1.183 44 A CA 2.769 54.818 52.037 0.020 0.000 0.622 44 A CB 0.169 19.179 19.000 0.016 0.000 0.824 44 A HN -0.022 8.087 8.150 0.041 0.065 0.444 45 K N -3.111 117.301 120.400 0.020 0.000 3.118 45 K HA 0.024 4.351 4.320 0.011 0.000 0.239 45 K C -1.705 174.908 176.600 0.022 0.000 2.173 45 K CA 0.666 56.962 56.287 0.016 0.000 1.423 45 K CB 0.897 33.403 32.500 0.010 0.000 2.463 45 K HN -0.328 7.939 8.250 0.029 0.000 0.515 46 D N -2.166 118.252 120.400 0.030 0.000 2.552 46 D HA 0.393 5.053 4.640 0.033 0.000 0.239 46 D C -0.237 176.098 176.300 0.058 0.000 1.139 46 D CA -0.761 53.262 54.000 0.038 0.000 0.914 46 D CB 2.746 43.566 40.800 0.034 0.000 1.461 46 D HN -0.604 7.786 8.370 0.032 0.000 0.462 47 T N 1.426 116.020 114.554 0.067 0.000 2.803 47 T HA -0.245 4.162 4.350 0.094 0.000 0.269 47 T C 1.547 176.342 174.700 0.159 0.000 1.052 47 T CA 3.397 65.555 62.100 0.095 0.000 1.136 47 T CB 0.201 69.112 68.868 0.072 0.000 0.864 47 T HN 0.313 8.586 8.240 0.054 0.000 0.467 48 T N 2.980 117.618 114.554 0.140 0.000 2.571 48 T HA -0.208 4.318 4.350 0.293 0.000 0.255 48 T C 2.153 176.909 174.700 0.092 0.000 1.100 48 T CA 3.962 66.162 62.100 0.167 0.000 1.199 48 T CB -0.310 68.619 68.868 0.102 0.000 0.870 48 T HN -0.168 8.121 8.240 0.098 0.009 0.399 49 E N 1.223 121.443 120.200 0.033 0.000 2.267 49 E HA -0.253 4.242 4.350 -0.053 -0.177 0.197 49 E C 2.223 178.805 176.600 -0.029 0.000 0.998 49 E CA 2.648 59.038 56.400 -0.018 0.000 0.830 49 E CB -0.213 29.484 29.700 -0.006 0.000 0.751 49 E HN 0.267 8.651 8.360 0.039 0.000 0.491 50 A N 0.552 123.385 122.820 0.022 0.000 1.830 50 A HA -0.256 4.131 4.320 0.025 -0.052 0.214 50 A C 1.421 179.022 177.584 0.028 0.000 1.218 50 A CA 2.893 54.957 52.037 0.044 0.000 0.628 50 A CB -0.542 18.512 19.000 0.090 0.000 0.860 50 A HN -0.617 7.505 8.150 0.054 0.061 0.454 51 F N -0.378 119.596 119.950 0.040 0.000 2.147 51 F HA -0.450 4.117 4.527 0.068 0.000 0.301 51 F C 1.674 177.498 175.800 0.040 0.000 1.084 51 F CA 2.517 60.547 58.000 0.049 0.000 1.268 51 F CB -0.648 38.378 39.000 0.044 0.000 1.009 51 F HN -0.749 7.714 8.300 0.271 0.000 0.486 52 E N -0.620 118.968 120.200 -1.020 0.000 2.070 52 E HA -0.534 3.083 4.350 -1.221 0.000 0.197 52 E C 2.322 178.683 176.600 -0.399 0.000 1.004 52 E CA 3.499 59.398 56.400 -0.835 0.000 0.805 52 E CB -0.440 28.993 29.700 -0.445 0.000 0.744 52 E HN -0.079 7.920 8.360 -0.589 0.008 0.451 53 K N -1.670 118.598 120.400 -0.220 0.000 2.211 53 K HA -0.321 3.937 4.320 -0.105 0.000 0.203 53 K C 1.901 178.458 176.600 -0.071 0.000 1.050 53 K CA 3.076 59.297 56.287 -0.110 0.000 0.945 53 K CB -0.201 32.265 32.500 -0.057 0.000 0.732 53 K HN -0.257 7.779 8.250 -0.196 0.096 0.451 54 M N 1.117 120.684 119.600 -0.056 0.000 2.149 54 M HA -0.363 4.160 4.480 0.072 0.000 0.261 54 M C 1.553 177.855 176.300 0.003 0.000 1.064 54 M CA 3.650 58.972 55.300 0.036 0.000 1.102 54 M CB -0.403 32.288 32.600 0.151 0.000 1.369 54 M HN -0.404 7.700 8.290 -0.097 0.128 0.408 55 V N -0.818 119.054 119.914 -0.071 0.000 2.453 55 V HA -0.489 3.638 4.120 0.012 0.000 0.247 55 V C 1.594 177.667 176.094 -0.035 0.000 1.048 55 V CA 3.979 66.252 62.300 -0.044 0.000 1.049 55 V CB -0.512 31.256 31.823 -0.092 0.000 0.672 55 V HN -0.271 7.708 8.190 -0.189 0.098 0.457 56 S N -0.848 114.815 115.700 -0.062 0.000 2.470 56 S HA 0.031 4.482 4.470 -0.032 0.000 0.225 56 S C 2.187 176.780 174.600 -0.012 0.000 1.006 56 S CA 2.311 60.486 58.200 -0.041 0.000 0.934 56 S CB 0.031 63.194 63.200 -0.061 0.000 0.778 56 S HN -0.504 7.641 8.310 -0.103 0.104 0.517 57 L N 0.430 121.653 121.223 -0.001 0.000 1.994 57 L HA -0.294 4.054 4.340 0.013 0.000 0.208 57 L C 1.410 178.302 176.870 0.036 0.000 1.071 57 L CA 3.426 58.277 54.840 0.018 0.000 0.745 57 L CB -0.733 41.342 42.059 0.027 0.000 0.892 57 L HN 0.356 8.581 8.230 -0.008 0.000 0.431 58 L N -2.497 118.756 121.223 0.050 0.000 2.217 58 L HA -0.252 4.156 4.340 0.112 0.000 0.211 58 L C 1.902 178.814 176.870 0.069 0.000 1.107 58 L CA 2.434 57.329 54.840 0.092 0.000 0.783 58 L CB -0.418 41.723 42.059 0.136 0.000 0.919 58 L HN -0.493 7.682 8.230 0.038 0.078 0.442 59 S N 0.095 115.817 115.700 0.037 0.000 2.348 59 S HA -0.307 4.177 4.470 0.023 0.000 0.221 59 S C 2.024 176.638 174.600 0.024 0.000 1.033 59 S CA 3.306 61.520 58.200 0.023 0.000 1.010 59 S CB -0.409 62.795 63.200 0.007 0.000 0.891 59 S HN -0.359 7.966 8.310 0.024 0.000 0.442 60 V N 1.490 121.417 119.914 0.022 0.000 2.667 60 V HA -0.276 3.853 4.120 0.016 0.000 0.252 60 V C 1.383 177.495 176.094 0.030 0.000 1.065 60 V CA 2.363 64.675 62.300 0.020 0.000 1.083 60 V CB 0.103 31.933 31.823 0.012 0.000 0.692 60 V HN -0.952 7.249 8.190 0.018 0.000 0.468 61 L N 0.405 121.655 121.223 0.045 0.000 2.201 61 L HA -0.149 4.221 4.340 0.051 0.000 0.212 61 L C 0.863 177.775 176.870 0.069 0.000 1.105 61 L CA 2.783 57.661 54.840 0.063 0.000 0.775 61 L CB -1.027 41.084 42.059 0.087 0.000 0.913 61 L HN -0.001 8.258 8.230 0.048 0.000 0.440 62 L N -2.100 119.158 121.223 0.060 0.000 2.261 62 L HA -0.298 4.076 4.340 0.057 0.000 0.216 62 L C 1.702 178.590 176.870 0.030 0.000 1.114 62 L CA 1.947 56.813 54.840 0.044 0.000 0.777 62 L CB -1.644 40.429 42.059 0.024 0.000 0.910 62 L HN -0.302 7.819 8.230 0.055 0.142 0.440 63 S N -0.110 115.606 115.700 0.027 0.000 2.363 63 S HA -0.292 4.317 4.470 0.014 -0.131 0.218 63 S C 2.584 177.197 174.600 0.022 0.000 1.035 63 S CA 2.647 60.858 58.200 0.019 0.000 1.043 63 S CB -0.294 62.916 63.200 0.017 0.000 0.986 63 S HN -0.734 7.536 8.310 0.031 0.058 0.423 64 M N -1.130 118.487 119.600 0.028 0.000 2.374 64 M HA -0.104 4.390 4.480 0.024 0.000 0.264 64 M C 1.406 177.729 176.300 0.038 0.000 1.067 64 M CA 2.391 57.709 55.300 0.031 0.000 1.103 64 M CB -0.681 31.939 32.600 0.033 0.000 1.402 64 M HN -0.466 7.842 8.290 0.030 0.000 0.444 65 Q N -0.373 119.456 119.800 0.048 0.000 2.170 65 Q HA -0.089 4.292 4.340 0.068 0.000 0.203 65 Q C 0.651 176.665 176.000 0.023 0.000 0.976 65 Q CA 1.028 56.862 55.803 0.052 0.000 0.858 65 Q CB 1.067 29.842 28.738 0.063 0.000 0.907 65 Q HN -0.367 7.796 8.270 0.049 0.136 0.433 66 G N -3.175 105.634 108.800 0.014 0.000 2.370 66 G HA2 -0.190 3.774 3.960 0.007 0.000 0.225 66 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.225 66 G C -1.737 173.162 174.900 -0.002 0.000 1.109 66 G CA -0.298 44.805 45.100 0.004 0.000 0.871 66 G HN -0.566 7.591 8.290 0.019 0.144 0.498 67 A N 1.442 124.263 122.820 0.002 0.000 2.842 67 A HA 0.542 4.859 4.320 -0.005 0.000 0.339 67 A C 0.468 178.053 177.584 0.002 0.000 1.177 67 A CA -1.174 50.862 52.037 -0.001 0.000 0.797 67 A CB 0.242 19.240 19.000 -0.003 0.000 1.094 67 A HN 0.012 8.036 8.150 0.008 0.130 0.474 68 V N -1.039 118.876 119.914 0.001 0.000 2.636 68 V HA -0.402 3.720 4.120 0.004 0.000 0.258 68 V C -0.551 175.544 176.094 0.002 0.000 1.092 68 V CA 2.651 64.953 62.300 0.002 0.000 1.110 68 V CB -0.086 31.737 31.823 0.000 0.000 0.685 68 V HN 0.486 8.676 8.190 -0.001 0.000 0.481 69 D N -3.331 117.070 120.400 0.001 0.000 2.516 69 D HA 0.192 4.833 4.640 0.001 0.000 0.241 69 D C 0.096 176.397 176.300 0.001 0.000 1.246 69 D CA 0.053 54.054 54.000 0.001 0.000 0.808 69 D CB 0.623 41.423 40.800 -0.000 0.000 1.147 69 D HN -0.424 7.895 8.370 -0.000 0.051 0.527 70 I N 1.103 121.674 120.570 0.001 0.000 2.676 70 I HA -0.442 3.728 4.170 -0.000 0.000 0.259 70 I C 0.230 176.349 176.117 0.002 0.000 1.194 70 I CA 1.769 63.069 61.300 0.001 0.000 1.473 70 I CB -0.001 37.999 38.000 0.001 0.000 1.096 70 I HN -0.228 7.983 8.210 0.002 0.000 0.443 71 N N 0.254 118.956 118.700 0.004 0.000 2.037 71 N HA -0.555 4.187 4.740 0.004 0.000 0.196 71 N C 1.792 177.303 175.510 0.001 0.000 1.034 71 N CA 3.854 56.906 53.050 0.003 0.000 0.861 71 N CB 0.067 38.556 38.487 0.004 0.000 1.039 71 N HN 0.162 8.503 8.380 0.004 0.042 0.427 72 R N -0.888 119.612 120.500 0.000 0.000 2.062 72 R HA -0.189 4.151 4.340 -0.001 0.000 0.229 72 R C 2.518 178.817 176.300 -0.001 0.000 1.128 72 R CA 2.601 58.701 56.100 -0.001 0.000 0.960 72 R CB -0.328 29.971 30.300 -0.000 0.000 0.855 72 R HN -0.720 7.551 8.270 0.001 0.000 0.432 73 L N -1.918 119.304 121.223 -0.001 0.000 2.549 73 L HA -0.097 4.242 4.340 -0.001 0.000 0.229 73 L C 1.714 178.583 176.870 -0.001 0.000 1.158 73 L CA 2.498 57.337 54.840 -0.001 0.000 0.842 73 L CB -0.385 41.673 42.059 -0.002 0.000 0.952 73 L HN -0.553 7.676 8.230 -0.001 0.000 0.452 74 C N -2.060 117.240 119.300 -0.001 0.000 2.609 74 C HA -0.005 4.454 4.460 -0.001 0.000 0.305 74 C C 1.363 176.351 174.990 -0.004 0.000 1.319 74 C CA 1.519 60.536 59.018 -0.002 0.000 1.793 74 C CB 0.708 28.448 27.740 -0.000 0.000 2.260 74 C HN -0.072 8.072 8.230 -0.001 0.085 0.535 75 E N 2.792 122.990 120.200 -0.004 0.000 2.160 75 E HA -0.317 4.027 4.350 -0.009 0.000 0.195 75 E C 1.306 177.903 176.600 -0.005 0.000 0.991 75 E CA 2.873 59.269 56.400 -0.006 0.000 0.810 75 E CB -0.952 28.744 29.700 -0.005 0.000 0.742 75 E HN -0.379 7.877 8.360 -0.003 0.102 0.466 76 E N -2.772 117.427 120.200 -0.003 0.000 2.502 76 E HA -0.095 4.253 4.350 -0.002 0.000 0.194 76 E C 0.360 176.960 176.600 -0.000 0.000 1.062 76 E CA 0.808 57.207 56.400 -0.002 0.000 0.867 76 E CB 0.063 29.763 29.700 -0.001 0.000 0.888 76 E HN -0.699 7.624 8.360 -0.003 0.035 0.510 77 M N -2.443 117.157 119.600 -0.001 0.000 2.300 77 M HA 0.123 4.606 4.480 0.005 0.000 0.313 77 M C -1.303 174.996 176.300 -0.001 0.000 0.988 77 M CA -0.623 54.678 55.300 0.002 0.000 1.012 77 M CB 1.225 33.827 32.600 0.003 0.000 1.586 77 M HN -0.012 8.044 8.290 -0.003 0.233 0.562 78 L N -2.137 119.081 121.223 -0.008 0.000 3.327 78 L HA 0.034 4.360 4.340 -0.024 0.000 0.168 78 L C 1.770 178.629 176.870 -0.020 0.000 1.196 78 L CA 2.275 57.102 54.840 -0.020 0.000 0.848 78 L CB 0.948 42.990 42.059 -0.028 0.000 1.459 78 L HN -0.427 7.675 8.230 -0.008 0.123 0.574 79 D N 0.990 121.380 120.400 -0.017 0.000 2.117 79 D HA -0.246 4.490 4.640 -0.020 -0.107 0.197 79 D C 1.857 178.152 176.300 -0.008 0.000 0.987 79 D CA 3.853 57.844 54.000 -0.015 0.000 0.829 79 D CB -0.080 40.712 40.800 -0.013 0.000 0.961 79 D HN -0.154 8.206 8.370 -0.016 0.000 0.460 80 N N -2.755 115.942 118.700 -0.005 0.000 2.467 80 N HA -0.111 4.629 4.740 -0.001 0.000 0.184 80 N C 1.178 176.689 175.510 0.002 0.000 1.106 80 N CA 0.960 54.010 53.050 -0.001 0.000 0.892 80 N CB 0.614 39.100 38.487 -0.000 0.000 0.969 80 N HN -0.272 8.104 8.380 -0.006 0.000 0.454 81 R N 0.068 120.570 120.500 0.002 0.000 2.080 81 R HA -0.253 4.094 4.340 0.011 0.000 0.236 81 R C 0.376 176.683 176.300 0.013 0.000 1.137 81 R CA 2.270 58.375 56.100 0.009 0.000 0.943 81 R CB 0.309 30.615 30.300 0.010 0.000 0.846 81 R HN -0.243 7.819 8.270 -0.002 0.207 0.431 82 A N -5.380 117.445 122.820 0.009 0.000 2.502 82 A HA 0.202 4.530 4.320 0.013 0.000 0.253 82 A C -1.205 176.383 177.584 0.007 0.000 0.938 82 A CA -0.045 52.000 52.037 0.013 0.000 1.086 82 A CB 1.172 20.186 19.000 0.023 0.000 1.176 82 A HN -0.598 7.553 8.150 0.003 0.000 0.499 83 T N -3.384 111.170 114.554 0.001 0.000 3.803 83 T HA -0.438 4.048 4.350 -0.006 -0.139 0.376 83 T C -0.659 174.038 174.700 -0.005 0.000 0.761 83 T CA 0.915 63.013 62.100 -0.003 0.000 1.962 83 T CB -1.739 67.129 68.868 -0.000 0.000 1.780 83 T HN -0.169 8.071 8.240 -0.001 0.000 0.771 84 L N -3.810 117.405 121.223 -0.013 0.000 2.598 84 L HA 0.112 4.439 4.340 -0.021 0.000 0.284 84 L C -0.255 176.585 176.870 -0.051 0.000 1.073 84 L CA 0.786 55.613 54.840 -0.023 0.000 1.361 84 L CB 0.868 42.921 42.059 -0.011 0.000 2.544 84 L HN -0.234 7.987 8.230 -0.015 0.000 0.561 85 Q N 0.000 119.766 119.800 -0.057 0.000 2.315 85 Q HA 0.000 4.240 4.340 -0.167 0.000 0.214 85 Q CA 0.000 55.742 55.803 -0.101 0.000 1.022 85 Q CB 0.000 28.694 28.738 -0.074 0.000 1.108 85 Q HN 0.000 8.250 8.270 -0.034 0.000 0.481