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 1v66_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADSAELKQM VMSLRVSELQ VLLGYAGRNK HGRKHELLTK ALHLLKAGCS DATA SEQUENCE PAVQMKIKEL YRRRF 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 A N 0.717 123.532 122.820 -0.008 0.000 2.552 2 A HA 0.256 4.565 4.320 -0.020 0.000 0.308 2 A C -2.337 175.236 177.584 -0.018 0.000 1.114 2 A CA 0.404 52.430 52.037 -0.017 0.000 0.610 2 A CB 0.979 19.967 19.000 -0.021 0.000 1.402 2 A HN 0.297 8.443 8.150 -0.007 0.000 0.563 3 D N -1.253 119.132 120.400 -0.026 0.000 2.664 3 D HA 0.100 4.729 4.640 -0.018 0.000 0.292 3 D C -1.127 175.157 176.300 -0.027 0.000 1.214 3 D CA -0.655 53.330 54.000 -0.024 0.000 0.932 3 D CB 2.414 43.199 40.800 -0.025 0.000 1.420 3 D HN -0.225 8.125 8.370 -0.034 0.000 0.471 4 S N -0.875 114.811 115.700 -0.024 0.000 2.677 4 S HA 0.153 4.608 4.470 -0.024 0.000 0.246 4 S C -0.327 174.257 174.600 -0.028 0.000 1.005 4 S CA -0.400 57.786 58.200 -0.023 0.000 1.062 4 S CB -0.230 62.959 63.200 -0.018 0.000 0.778 4 S HN 0.074 8.372 8.310 -0.020 0.000 0.461 5 A N 0.939 123.737 122.820 -0.036 0.000 1.917 5 A HA 0.183 4.483 4.320 -0.034 0.000 0.200 5 A C 0.951 178.499 177.584 -0.060 0.000 1.671 5 A CA 1.071 53.084 52.037 -0.040 0.000 1.034 5 A CB -0.033 18.947 19.000 -0.033 0.000 1.057 5 A HN -0.039 7.990 8.150 -0.039 0.098 0.507 6 E N 0.815 120.972 120.200 -0.072 0.000 2.110 6 E HA -0.250 4.030 4.350 -0.118 0.000 0.193 6 E C 2.011 178.526 176.600 -0.141 0.000 0.988 6 E CA 3.072 59.405 56.400 -0.112 0.000 0.804 6 E CB -0.557 29.076 29.700 -0.111 0.000 0.745 6 E HN 0.334 8.658 8.360 -0.060 0.000 0.458 7 L N -0.946 120.216 121.223 -0.101 0.000 2.042 7 L HA -0.288 3.980 4.340 -0.120 0.000 0.210 7 L C 2.548 179.367 176.870 -0.086 0.000 1.076 7 L CA 3.415 58.200 54.840 -0.093 0.000 0.749 7 L CB -0.564 41.463 42.059 -0.052 0.000 0.893 7 L HN -0.484 7.701 8.230 -0.076 0.000 0.432 8 K N -0.713 119.646 120.400 -0.067 0.000 2.002 8 K HA -0.480 3.814 4.320 -0.043 0.000 0.209 8 K C 2.341 178.900 176.600 -0.068 0.000 1.048 8 K CA 4.026 60.281 56.287 -0.054 0.000 0.930 8 K CB -0.406 32.071 32.500 -0.038 0.000 0.714 8 K HN 0.043 8.172 8.250 -0.061 0.085 0.438 9 Q N -1.438 118.310 119.800 -0.088 0.000 2.096 9 Q HA -0.317 3.988 4.340 -0.058 0.000 0.204 9 Q C 2.463 178.380 176.000 -0.138 0.000 0.982 9 Q CA 2.795 58.541 55.803 -0.094 0.000 0.850 9 Q CB -0.069 28.608 28.738 -0.102 0.000 0.901 9 Q HN -0.337 7.879 8.270 -0.089 0.000 0.422 10 M N -2.039 117.413 119.600 -0.247 0.000 2.099 10 M HA -0.311 3.785 4.480 -0.641 0.000 0.262 10 M C 2.757 178.993 176.300 -0.106 0.000 1.067 10 M CA 3.704 58.765 55.300 -0.398 0.000 1.124 10 M CB 0.414 32.712 32.600 -0.504 0.000 1.353 10 M HN 0.311 8.271 8.290 -0.233 0.191 0.410 11 V N 1.188 121.059 119.914 -0.071 0.000 2.407 11 V HA -0.431 3.697 4.120 0.013 0.000 0.248 11 V C 1.960 178.056 176.094 0.003 0.000 1.055 11 V CA 4.589 66.881 62.300 -0.013 0.000 1.049 11 V CB -0.274 31.537 31.823 -0.019 0.000 0.662 11 V HN 0.643 8.659 8.190 -0.094 0.117 0.455 12 M N -2.513 117.080 119.600 -0.013 0.000 2.539 12 M HA -0.336 4.135 4.480 -0.015 0.000 0.261 12 M C 0.244 176.563 176.300 0.032 0.000 1.069 12 M CA 2.970 58.268 55.300 -0.004 0.000 1.081 12 M CB -0.247 32.345 32.600 -0.014 0.000 1.412 12 M HN 0.257 8.332 8.290 -0.035 0.195 0.482 13 S N -1.999 113.746 115.700 0.075 0.000 2.540 13 S HA 0.056 4.576 4.470 0.084 0.000 0.218 13 S C -0.759 173.906 174.600 0.107 0.000 0.977 13 S CA -1.017 57.260 58.200 0.128 0.000 0.918 13 S CB -0.040 63.340 63.200 0.300 0.000 0.806 13 S HN -0.528 7.615 8.310 0.070 0.209 0.496 14 L N 1.413 122.684 121.223 0.080 0.000 2.375 14 L HA 0.420 4.974 4.340 0.067 -0.174 0.271 14 L C -0.507 176.381 176.870 0.031 0.000 1.107 14 L CA -0.582 54.293 54.840 0.059 0.000 0.806 14 L CB 1.108 43.199 42.059 0.054 0.000 1.146 14 L HN -0.276 7.796 8.230 0.061 0.195 0.447 15 R N 0.497 121.011 120.500 0.023 0.000 2.549 15 R HA 0.128 4.476 4.340 0.012 0.000 0.259 15 R C 0.355 176.660 176.300 0.009 0.000 1.095 15 R CA -1.223 54.885 56.100 0.012 0.000 1.148 15 R CB 1.181 31.484 30.300 0.006 0.000 1.181 15 R HN 0.696 9.502 8.270 0.024 -0.522 0.571 16 V N 1.581 121.497 119.914 0.002 0.000 2.282 16 V HA -0.518 3.600 4.120 -0.003 0.000 0.249 16 V C 1.926 178.019 176.094 -0.001 0.000 1.057 16 V CA 5.166 67.463 62.300 -0.004 0.000 1.032 16 V CB -0.136 31.678 31.823 -0.016 0.000 0.645 16 V HN 0.376 8.566 8.190 0.000 0.000 0.447 17 S N -1.055 114.645 115.700 -0.000 0.000 2.370 17 S HA -0.304 4.167 4.470 0.002 0.000 0.226 17 S C 1.913 176.519 174.600 0.011 0.000 1.033 17 S CA 3.649 61.851 58.200 0.004 0.000 1.011 17 S CB -0.405 62.796 63.200 0.002 0.000 0.852 17 S HN -0.047 8.262 8.310 -0.002 0.000 0.457 18 E N 1.324 121.532 120.200 0.013 0.000 2.072 18 E HA -0.260 4.100 4.350 0.017 0.000 0.191 18 E C 2.209 178.825 176.600 0.027 0.000 0.985 18 E CA 3.091 59.503 56.400 0.020 0.000 0.801 18 E CB -0.224 29.491 29.700 0.025 0.000 0.750 18 E HN -0.057 8.219 8.360 0.011 0.091 0.452 19 L N -1.473 119.764 121.223 0.023 0.000 2.079 19 L HA -0.381 3.977 4.340 0.030 0.000 0.210 19 L C 2.077 178.967 176.870 0.034 0.000 1.081 19 L CA 3.272 58.126 54.840 0.025 0.000 0.752 19 L CB -1.480 40.586 42.059 0.012 0.000 0.896 19 L HN 0.564 8.624 8.230 0.017 0.180 0.433 20 Q N -1.946 117.871 119.800 0.029 0.000 2.181 20 Q HA -0.351 4.013 4.340 0.040 0.000 0.205 20 Q C 2.871 178.904 176.000 0.055 0.000 0.980 20 Q CA 3.526 59.352 55.803 0.038 0.000 0.862 20 Q CB -0.339 28.416 28.738 0.029 0.000 0.905 20 Q HN 0.006 8.193 8.270 0.020 0.094 0.429 21 V N 1.130 121.075 119.914 0.052 0.000 2.379 21 V HA -0.354 3.810 4.120 0.074 0.000 0.245 21 V C 1.439 177.606 176.094 0.122 0.000 1.044 21 V CA 3.454 65.794 62.300 0.066 0.000 1.036 21 V CB -0.088 31.750 31.823 0.024 0.000 0.664 21 V HN -0.367 7.713 8.190 0.038 0.133 0.453 22 L N -1.127 120.156 121.223 0.100 0.000 2.012 22 L HA -0.466 3.988 4.340 0.191 0.000 0.210 22 L C 2.274 179.218 176.870 0.124 0.000 1.073 22 L CA 3.401 58.319 54.840 0.129 0.000 0.748 22 L CB -0.733 41.374 42.059 0.081 0.000 0.891 22 L HN -0.409 7.784 8.230 0.068 0.078 0.431 23 L N -4.221 117.052 121.223 0.083 0.000 2.068 23 L HA -0.288 4.082 4.340 0.050 0.000 0.204 23 L C 2.613 179.524 176.870 0.069 0.000 1.076 23 L CA 2.361 57.238 54.840 0.062 0.000 0.753 23 L CB -0.460 41.627 42.059 0.047 0.000 0.910 23 L HN 0.359 8.631 8.230 0.071 0.000 0.439 24 G N -1.627 107.226 108.800 0.087 0.000 2.440 24 G HA2 -0.368 3.633 3.960 0.067 0.000 0.218 24 G HA3 -0.368 3.705 3.960 0.093 -0.057 0.218 24 G C 1.285 176.263 174.900 0.130 0.000 1.154 24 G CA 2.164 47.320 45.100 0.092 0.000 0.767 24 G HN 0.491 8.691 8.290 0.085 0.141 0.552 25 Y N 1.696 122.005 120.300 0.015 0.000 2.571 25 Y HA -0.219 4.339 4.550 0.013 0.000 0.294 25 Y C -0.327 175.580 175.900 0.012 0.000 1.141 25 Y CA 0.419 58.527 58.100 0.013 0.000 1.308 25 Y CB 0.015 38.483 38.460 0.014 0.000 1.002 25 Y HN 0.420 8.724 8.280 0.266 0.136 0.551 26 A N -4.091 118.698 122.820 -0.052 0.000 2.252 26 A HA 0.250 4.408 4.320 -0.270 0.000 0.213 26 A C 0.399 177.937 177.584 -0.077 0.000 1.188 26 A CA -0.071 51.889 52.037 -0.128 0.000 0.863 26 A CB 1.408 20.381 19.000 -0.045 0.000 0.893 26 A HN -0.475 7.509 8.150 0.056 0.199 0.495 27 G N -0.745 108.037 108.800 -0.030 0.000 2.317 27 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.227 27 G HA3 -0.344 3.599 3.960 -0.029 0.000 0.227 27 G C -0.108 174.794 174.900 0.004 0.000 1.042 27 G CA -0.115 44.977 45.100 -0.014 0.000 0.623 27 G HN 0.108 8.223 8.290 0.001 0.176 0.509 28 R N 1.310 121.813 120.500 0.005 0.000 2.767 28 R HA -0.282 4.065 4.340 0.011 0.000 0.264 28 R C -0.851 175.465 176.300 0.027 0.000 0.987 28 R CA 0.324 56.434 56.100 0.016 0.000 1.114 28 R CB 0.176 30.488 30.300 0.020 0.000 0.976 28 R HN -0.197 7.977 8.270 -0.004 0.093 0.437 29 N N 0.102 118.819 118.700 0.029 0.000 2.525 29 N HA -0.159 4.604 4.740 0.038 0.000 0.271 29 N C -0.390 175.154 175.510 0.056 0.000 1.194 29 N CA 0.480 53.554 53.050 0.039 0.000 0.964 29 N CB 0.983 39.489 38.487 0.033 0.000 1.126 29 N HN 0.071 8.466 8.380 0.025 0.000 0.452 30 K N 2.058 122.506 120.400 0.080 0.000 2.535 30 K HA 0.230 4.592 4.320 0.069 0.000 0.253 30 K C -2.157 174.543 176.600 0.166 0.000 0.953 30 K CA -0.550 55.790 56.287 0.088 0.000 0.863 30 K CB 0.030 32.568 32.500 0.063 0.000 1.111 30 K HN 0.091 8.392 8.250 0.085 0.000 0.431 31 H N 4.819 123.894 119.070 0.010 0.000 3.273 31 H HA -0.019 4.543 4.556 0.010 0.000 0.312 31 H C -1.880 173.453 175.328 0.009 0.000 1.301 31 H CA 0.647 56.701 56.048 0.009 0.000 1.578 31 H CB 1.145 30.912 29.762 0.009 0.000 2.161 31 H HN 0.375 8.723 8.280 0.113 0.000 0.399 32 G N 3.272 112.008 108.800 -0.108 0.000 2.352 32 G HA2 0.021 3.956 3.960 -0.041 0.000 0.283 32 G HA3 0.021 3.987 3.960 0.010 0.000 0.283 32 G C -2.107 172.761 174.900 -0.053 0.000 1.308 32 G CA 0.108 45.182 45.100 -0.044 0.000 0.892 32 G HN -0.157 7.996 8.290 -0.228 0.000 0.504 33 R N -0.769 119.724 120.500 -0.013 0.000 2.747 33 R HA 0.038 4.366 4.340 -0.020 0.000 0.278 33 R C 1.259 177.568 176.300 0.015 0.000 1.153 33 R CA -0.072 56.028 56.100 0.001 0.000 1.206 33 R CB 0.920 31.233 30.300 0.022 0.000 1.161 33 R HN 0.221 8.494 8.270 0.005 0.000 0.589 34 K N 0.776 121.192 120.400 0.027 0.000 2.025 34 K HA -0.318 4.006 4.320 0.006 0.000 0.207 34 K C 1.964 178.585 176.600 0.036 0.000 1.049 34 K CA 3.952 60.254 56.287 0.025 0.000 0.933 34 K CB -0.285 32.230 32.500 0.026 0.000 0.714 34 K HN 0.409 8.675 8.250 0.027 0.000 0.438 35 H N -0.586 118.471 119.070 -0.021 0.000 2.352 35 H HA -0.281 4.262 4.556 -0.022 0.000 0.299 35 H C 1.831 177.137 175.328 -0.037 0.000 1.097 35 H CA 4.719 60.752 56.048 -0.025 0.000 1.311 35 H CB -0.152 29.597 29.762 -0.022 0.000 1.377 35 H HN 0.337 8.719 8.280 0.171 0.000 0.504 36 E N -1.860 118.401 120.200 0.103 0.000 2.077 36 E HA -0.316 4.061 4.350 0.045 0.000 0.193 36 E C 2.536 179.119 176.600 -0.028 0.000 0.989 36 E CA 3.107 59.528 56.400 0.035 0.000 0.800 36 E CB -0.299 29.425 29.700 0.041 0.000 0.746 36 E HN 0.368 8.803 8.360 0.124 0.000 0.452 37 L N -0.201 121.011 121.223 -0.019 0.000 2.056 37 L HA -0.387 3.944 4.340 -0.015 0.000 0.207 37 L C 2.108 178.948 176.870 -0.050 0.000 1.078 37 L CA 3.166 57.992 54.840 -0.023 0.000 0.749 37 L CB -0.070 41.984 42.059 -0.009 0.000 0.901 37 L HN 0.274 8.324 8.230 -0.001 0.180 0.433 38 L N -0.759 120.418 121.223 -0.077 0.000 2.012 38 L HA -0.374 3.928 4.340 -0.065 0.000 0.210 38 L C 2.482 179.265 176.870 -0.145 0.000 1.073 38 L CA 3.788 58.564 54.840 -0.107 0.000 0.748 38 L CB -1.433 40.542 42.059 -0.140 0.000 0.891 38 L HN 1.014 9.069 8.230 -0.068 0.133 0.431 39 T N 0.949 115.372 114.554 -0.218 0.000 2.759 39 T HA -0.454 3.741 4.350 -0.259 0.000 0.269 39 T C 1.846 176.397 174.700 -0.247 0.000 1.042 39 T CA 5.537 67.474 62.100 -0.272 0.000 1.140 39 T CB -0.286 68.402 68.868 -0.300 0.000 0.864 39 T HN 0.460 8.447 8.240 -0.234 0.113 0.455 40 K N 1.288 121.601 120.400 -0.145 0.000 2.057 40 K HA -0.277 3.992 4.320 -0.084 0.000 0.206 40 K C 2.172 178.771 176.600 -0.001 0.000 1.050 40 K CA 3.406 59.653 56.287 -0.066 0.000 0.935 40 K CB -0.032 32.450 32.500 -0.030 0.000 0.715 40 K HN -0.413 7.660 8.250 -0.118 0.107 0.439 41 A N -0.128 122.684 122.820 -0.013 0.000 1.898 41 A HA -0.279 4.055 4.320 0.024 0.000 0.216 41 A C 1.936 179.534 177.584 0.023 0.000 1.181 41 A CA 3.071 55.114 52.037 0.010 0.000 0.620 41 A CB -0.467 18.534 19.000 0.001 0.000 0.819 41 A HN 0.164 8.107 8.150 -0.037 0.185 0.442 42 L N -2.663 118.565 121.223 0.008 0.000 2.017 42 L HA -0.531 3.821 4.340 0.021 0.000 0.208 42 L C 2.260 179.203 176.870 0.123 0.000 1.073 42 L CA 3.759 58.622 54.840 0.038 0.000 0.745 42 L CB -0.760 41.303 42.059 0.007 0.000 0.894 42 L HN 0.686 8.775 8.230 -0.033 0.121 0.432 43 H N -1.125 117.930 119.070 -0.024 0.000 2.457 43 H HA -0.313 4.233 4.556 -0.017 0.000 0.297 43 H C 2.953 178.273 175.328 -0.013 0.000 1.092 43 H CA 2.865 58.903 56.048 -0.016 0.000 1.309 43 H CB 0.157 29.912 29.762 -0.012 0.000 1.382 43 H HN 0.008 8.271 8.280 0.158 0.112 0.535 44 L N -2.405 118.883 121.223 0.109 0.000 2.093 44 L HA -0.235 4.131 4.340 0.043 0.000 0.208 44 L C 1.138 178.023 176.870 0.025 0.000 1.085 44 L CA 2.629 57.499 54.840 0.050 0.000 0.755 44 L CB -0.123 41.960 42.059 0.039 0.000 0.904 44 L HN -0.421 7.734 8.230 0.107 0.139 0.435 45 L N -3.473 117.767 121.223 0.028 0.000 2.027 45 L HA -0.413 3.931 4.340 0.006 0.000 0.206 45 L C 1.978 178.846 176.870 -0.003 0.000 1.074 45 L CA 3.009 57.855 54.840 0.010 0.000 0.745 45 L CB -0.127 41.937 42.059 0.008 0.000 0.898 45 L HN -0.509 7.624 8.230 0.042 0.122 0.433 46 K N -2.235 118.162 120.400 -0.006 0.000 2.217 46 K HA -0.253 4.049 4.320 -0.029 0.000 0.202 46 K C 1.563 178.133 176.600 -0.049 0.000 1.051 46 K CA 2.237 58.502 56.287 -0.036 0.000 0.952 46 K CB 0.061 32.523 32.500 -0.063 0.000 0.736 46 K HN -0.448 7.810 8.250 0.014 0.000 0.453 47 A N -3.245 119.552 122.820 -0.038 0.000 2.238 47 A HA 0.032 4.320 4.320 -0.054 0.000 0.208 47 A C -0.489 177.081 177.584 -0.023 0.000 1.177 47 A CA -0.024 51.991 52.037 -0.037 0.000 0.804 47 A CB 0.341 19.328 19.000 -0.022 0.000 0.823 47 A HN -0.130 7.782 8.150 -0.017 0.228 0.482 48 G N -1.418 107.372 108.800 -0.017 0.000 3.421 48 G HA2 -0.293 3.660 3.960 -0.012 0.000 0.656 48 G HA3 -0.293 3.657 3.960 -0.016 0.000 0.656 48 G C -1.263 173.630 174.900 -0.011 0.000 1.007 48 G CA -0.265 44.826 45.100 -0.014 0.000 0.811 48 G HN -0.543 7.530 8.290 -0.015 0.207 0.433 49 C N 3.973 123.269 119.300 -0.006 0.000 2.396 49 C HA 0.150 4.600 4.460 -0.016 0.000 0.321 49 C C 0.117 175.105 174.990 -0.004 0.000 1.233 49 C CA -1.283 57.731 59.018 -0.007 0.000 1.440 49 C CB 2.606 30.348 27.740 0.004 0.000 2.110 49 C HN 0.290 8.517 8.230 -0.004 0.000 0.473 50 S N 6.015 121.707 115.700 -0.014 0.000 2.540 50 S HA -0.067 4.401 4.470 -0.004 0.000 0.272 50 S C -0.164 174.447 174.600 0.019 0.000 1.357 50 S CA 0.659 58.856 58.200 -0.005 0.000 1.011 50 S CB 0.446 63.633 63.200 -0.021 0.000 0.852 50 S HN 0.409 8.702 8.310 -0.029 0.000 0.535 51 P HA 0.081 4.523 4.420 0.036 0.000 0.241 51 P C -0.221 177.124 177.300 0.075 0.000 1.191 51 P CA 1.411 64.535 63.100 0.040 0.000 0.771 51 P CB 0.059 31.777 31.700 0.029 0.000 0.929 52 A N -1.487 121.393 122.820 0.100 0.000 1.898 52 A HA -0.196 4.231 4.320 0.179 0.000 0.216 52 A C 1.885 179.675 177.584 0.344 0.000 1.181 52 A CA 2.968 55.131 52.037 0.210 0.000 0.620 52 A CB -0.590 18.525 19.000 0.191 0.000 0.819 52 A HN 0.155 8.276 8.150 0.063 0.066 0.442 53 V N -2.311 117.762 119.914 0.265 0.000 2.548 53 V HA -0.390 4.016 4.120 0.477 0.000 0.249 53 V C 2.073 178.252 176.094 0.141 0.000 1.055 53 V CA 2.426 64.892 62.300 0.276 0.000 1.065 53 V CB -0.980 30.944 31.823 0.167 0.000 0.681 53 V HN -0.675 7.599 8.190 0.141 0.000 0.462 54 Q N -1.110 118.745 119.800 0.092 0.000 2.181 54 Q HA -0.348 4.014 4.340 0.037 0.000 0.205 54 Q C 2.823 178.849 176.000 0.043 0.000 0.980 54 Q CA 3.016 58.848 55.803 0.048 0.000 0.862 54 Q CB -0.333 28.423 28.738 0.029 0.000 0.905 54 Q HN -0.737 7.503 8.270 0.087 0.082 0.429 55 M N -2.089 117.546 119.600 0.059 0.000 2.132 55 M HA -0.316 4.185 4.480 0.034 0.000 0.263 55 M C 1.758 178.072 176.300 0.023 0.000 1.065 55 M CA 2.359 57.683 55.300 0.040 0.000 1.122 55 M CB -0.725 31.901 32.600 0.044 0.000 1.365 55 M HN -0.220 8.013 8.290 0.084 0.108 0.411 56 K N 0.526 120.933 120.400 0.013 0.000 2.147 56 K HA -0.243 4.041 4.320 -0.061 0.000 0.205 56 K C 2.521 179.131 176.600 0.017 0.000 1.049 56 K CA 3.112 59.380 56.287 -0.031 0.000 0.936 56 K CB -0.612 31.831 32.500 -0.097 0.000 0.722 56 K HN -0.705 7.488 8.250 0.050 0.088 0.446 57 I N -1.927 118.665 120.570 0.036 0.000 2.315 57 I HA -0.476 3.726 4.170 0.053 0.000 0.248 57 I C 1.241 177.397 176.117 0.065 0.000 1.117 57 I CA 4.529 65.854 61.300 0.042 0.000 1.404 57 I CB -0.277 37.733 38.000 0.015 0.000 1.071 57 I HN -0.356 7.762 8.210 0.041 0.117 0.419 58 K N -0.050 120.380 120.400 0.052 0.000 2.057 58 K HA -0.302 4.068 4.320 0.083 0.000 0.206 58 K C 2.553 179.235 176.600 0.135 0.000 1.050 58 K CA 3.783 60.120 56.287 0.084 0.000 0.935 58 K CB -0.409 32.123 32.500 0.055 0.000 0.715 58 K HN -0.680 7.490 8.250 0.036 0.101 0.439 59 E N -0.052 120.199 120.200 0.085 0.000 2.072 59 E HA -0.282 4.123 4.350 0.093 0.000 0.191 59 E C 2.453 179.102 176.600 0.081 0.000 0.985 59 E CA 3.123 59.567 56.400 0.073 0.000 0.801 59 E CB -0.091 29.621 29.700 0.020 0.000 0.750 59 E HN 0.000 8.322 8.360 0.054 0.071 0.452 60 L N -0.946 120.321 121.223 0.074 0.000 2.017 60 L HA -0.360 4.005 4.340 0.040 0.000 0.208 60 L C 2.469 179.401 176.870 0.102 0.000 1.073 60 L CA 3.332 58.213 54.840 0.069 0.000 0.745 60 L CB -0.164 41.930 42.059 0.058 0.000 0.894 60 L HN 0.575 8.718 8.230 0.062 0.124 0.432 61 Y N -1.687 118.615 120.300 0.004 0.000 2.242 61 Y HA -0.364 4.174 4.550 -0.020 0.000 0.291 61 Y C 2.464 178.375 175.900 0.018 0.000 1.137 61 Y CA 3.077 61.168 58.100 -0.016 0.000 1.181 61 Y CB 0.204 38.635 38.460 -0.049 0.000 0.989 61 Y HN 0.024 8.343 8.280 0.253 0.113 0.527 62 R N -0.339 120.289 120.500 0.214 0.000 2.097 62 R HA -0.446 4.172 4.340 0.462 0.000 0.236 62 R C 2.288 178.747 176.300 0.264 0.000 1.135 62 R CA 3.967 60.267 56.100 0.334 0.000 0.934 62 R CB -0.264 30.217 30.300 0.301 0.000 0.846 62 R HN 0.505 8.733 8.270 0.256 0.195 0.431 63 R N -2.519 118.053 120.500 0.121 0.000 2.211 63 R HA -0.217 4.160 4.340 0.061 0.000 0.240 63 R C 1.468 177.786 176.300 0.031 0.000 1.144 63 R CA 2.571 58.707 56.100 0.061 0.000 0.992 63 R CB -0.218 30.099 30.300 0.029 0.000 0.869 63 R HN -0.149 8.184 8.270 0.105 0.000 0.462 64 R N -3.306 117.179 120.500 -0.025 0.000 2.466 64 R HA 0.012 4.319 4.340 -0.054 0.000 0.279 64 R C 0.072 176.257 176.300 -0.193 0.000 0.976 64 R CA -0.927 55.106 56.100 -0.110 0.000 1.081 64 R CB 0.325 30.527 30.300 -0.164 0.000 1.215 64 R HN -0.643 7.414 8.270 -0.041 0.188 0.546 65 F N 0.000 119.795 119.950 -0.258 0.000 0.000 65 F HA 0.000 4.301 4.527 -0.376 0.000 0.000 65 F CA 0.000 57.852 58.000 -0.247 0.000 0.000 65 F CB 0.000 38.931 39.000 -0.114 0.000 0.000 65 F HN 0.000 8.223 8.300 0.193 0.192 0.000