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 1l6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENLNMDLLY MAAAVMMGLA AIGDAIGIGI LGGKFLEGAA RQPDLIPLLR DATA SEQUENCE TQFFIVMGLV NAIPMIAVGL GLYVMFAVA 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 4.468 4.480 -0.020 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 E N 0.708 120.892 120.200 -0.026 0.000 2.452 2 E HA 0.131 4.466 4.350 -0.024 0.000 0.197 2 E C -0.627 175.947 176.600 -0.043 0.000 1.022 2 E CA 0.690 57.072 56.400 -0.031 0.000 0.890 2 E CB 0.846 30.527 29.700 -0.032 0.000 0.918 2 E HN 0.363 8.706 8.360 -0.029 0.000 0.496 3 N N -1.830 116.842 118.700 -0.046 0.000 2.307 3 N HA 0.051 4.748 4.740 -0.071 0.000 0.248 3 N C -1.626 173.855 175.510 -0.048 0.000 1.322 3 N CA 0.078 53.092 53.050 -0.061 0.000 0.861 3 N CB 0.327 38.768 38.487 -0.077 0.000 1.303 3 N HN 0.104 8.426 8.380 -0.040 0.034 0.498 4 L N -0.743 120.462 121.223 -0.031 0.000 2.600 4 L HA 0.145 4.473 4.340 -0.020 0.000 0.213 4 L C 0.646 177.512 176.870 -0.006 0.000 1.045 4 L CA 1.875 56.704 54.840 -0.018 0.000 0.863 4 L CB 0.926 42.975 42.059 -0.016 0.000 1.189 4 L HN -0.358 7.856 8.230 -0.027 0.000 0.484 5 N N -0.646 118.052 118.700 -0.004 0.000 2.220 5 N HA -0.173 4.574 4.740 0.011 0.000 0.182 5 N C 1.546 177.066 175.510 0.017 0.000 1.023 5 N CA 2.352 55.407 53.050 0.008 0.000 0.856 5 N CB 0.234 38.724 38.487 0.006 0.000 0.997 5 N HN -0.532 7.842 8.380 -0.010 0.000 0.429 6 M N -0.277 119.327 119.600 0.006 0.000 2.116 6 M HA -0.364 4.136 4.480 0.034 0.000 0.255 6 M C 1.360 177.686 176.300 0.042 0.000 1.075 6 M CA 3.785 59.093 55.300 0.013 0.000 1.087 6 M CB -0.827 31.754 32.600 -0.032 0.000 1.340 6 M HN 0.128 8.414 8.290 -0.007 0.000 0.402 7 D N -2.104 118.305 120.400 0.015 0.000 2.106 7 D HA -0.299 4.360 4.640 0.031 0.000 0.191 7 D C 2.247 178.616 176.300 0.115 0.000 0.997 7 D CA 3.543 57.573 54.000 0.051 0.000 0.834 7 D CB -0.413 40.401 40.800 0.024 0.000 0.956 7 D HN 0.211 8.575 8.370 -0.009 0.001 0.448 8 L N 0.391 121.658 121.223 0.073 0.000 1.944 8 L HA -0.379 3.999 4.340 0.064 0.000 0.218 8 L C 1.455 178.376 176.870 0.084 0.000 1.075 8 L CA 3.140 58.020 54.840 0.066 0.000 0.767 8 L CB -0.371 41.712 42.059 0.041 0.000 0.890 8 L HN -0.522 7.658 8.230 0.047 0.078 0.434 9 L N -2.174 119.097 121.223 0.081 0.000 1.991 9 L HA -0.571 3.801 4.340 0.053 0.000 0.221 9 L C 1.755 178.693 176.870 0.115 0.000 1.079 9 L CA 3.724 58.613 54.840 0.082 0.000 0.778 9 L CB -0.475 41.630 42.059 0.078 0.000 0.893 9 L HN -0.711 7.559 8.230 0.067 0.000 0.437 10 Y N -1.787 118.518 120.300 0.009 0.000 2.062 10 Y HA -0.623 3.934 4.550 0.012 0.000 0.276 10 Y C 1.939 177.847 175.900 0.014 0.000 1.189 10 Y CA 3.636 61.743 58.100 0.012 0.000 1.130 10 Y CB -0.240 38.229 38.460 0.015 0.000 0.959 10 Y HN 0.124 8.571 8.280 0.279 0.000 0.499 11 M N -1.541 118.139 119.600 0.132 0.000 2.103 11 M HA -0.656 3.849 4.480 0.040 0.000 0.255 11 M C 1.762 178.047 176.300 -0.025 0.000 1.074 11 M CA 4.125 59.452 55.300 0.045 0.000 1.090 11 M CB -0.204 32.436 32.600 0.067 0.000 1.325 11 M HN 0.442 8.678 8.290 0.209 0.179 0.403 12 A N -2.579 120.235 122.820 -0.009 0.000 1.940 12 A HA -0.328 3.981 4.320 -0.018 0.000 0.219 12 A C 1.630 179.178 177.584 -0.061 0.000 1.176 12 A CA 3.013 55.036 52.037 -0.023 0.000 0.631 12 A CB -1.352 17.645 19.000 -0.005 0.000 0.814 12 A HN -0.175 7.912 8.150 0.021 0.076 0.446 13 A N -0.672 122.085 122.820 -0.105 0.000 1.821 13 A HA -0.363 3.896 4.320 -0.102 0.000 0.215 13 A C 1.527 178.992 177.584 -0.198 0.000 1.214 13 A CA 2.340 54.282 52.037 -0.157 0.000 0.608 13 A CB -0.665 18.206 19.000 -0.214 0.000 0.862 13 A HN -0.268 7.710 8.150 -0.097 0.114 0.448 14 A N -0.288 122.331 122.820 -0.335 0.000 1.870 14 A HA -0.390 3.772 4.320 -0.264 0.000 0.219 14 A C 2.142 179.649 177.584 -0.129 0.000 1.224 14 A CA 2.907 54.783 52.037 -0.269 0.000 0.650 14 A CB -1.091 17.727 19.000 -0.304 0.000 0.836 14 A HN 0.089 7.926 8.150 -0.522 0.000 0.454 15 V N -1.338 118.520 119.914 -0.093 0.000 2.250 15 V HA -0.603 3.494 4.120 -0.039 0.000 0.253 15 V C 2.082 178.146 176.094 -0.049 0.000 1.065 15 V CA 4.613 66.883 62.300 -0.050 0.000 1.039 15 V CB -0.607 31.197 31.823 -0.031 0.000 0.647 15 V HN 0.202 8.233 8.190 -0.096 0.102 0.446 16 M N -0.933 118.633 119.600 -0.057 0.000 2.082 16 M HA -0.508 3.951 4.480 -0.034 0.000 0.258 16 M C 2.022 178.294 176.300 -0.047 0.000 1.069 16 M CA 3.672 58.944 55.300 -0.046 0.000 1.102 16 M CB -0.159 32.413 32.600 -0.048 0.000 1.336 16 M HN -0.665 7.520 8.290 -0.067 0.065 0.404 17 M N -2.499 117.063 119.600 -0.064 0.000 2.065 17 M HA -0.491 3.960 4.480 -0.048 0.000 0.259 17 M C 2.019 178.294 176.300 -0.043 0.000 1.069 17 M CA 4.062 59.327 55.300 -0.057 0.000 1.110 17 M CB -0.331 32.223 32.600 -0.076 0.000 1.328 17 M HN 0.507 8.563 8.290 -0.087 0.182 0.405 18 G N -1.428 107.345 108.800 -0.044 0.000 2.505 18 G HA2 -0.401 3.541 3.960 -0.030 0.000 0.220 18 G HA3 -0.401 3.541 3.960 -0.030 0.000 0.220 18 G C 1.162 176.047 174.900 -0.026 0.000 1.145 18 G CA 2.215 47.296 45.100 -0.032 0.000 0.761 18 G HN 0.320 8.577 8.290 -0.054 0.000 0.571 19 L N 1.935 123.143 121.223 -0.026 0.000 1.937 19 L HA -0.465 3.865 4.340 -0.017 0.000 0.213 19 L C 2.062 178.921 176.870 -0.019 0.000 1.077 19 L CA 2.807 57.635 54.840 -0.020 0.000 0.758 19 L CB -0.888 41.159 42.059 -0.019 0.000 0.888 19 L HN -0.528 7.585 8.230 -0.030 0.099 0.433 20 A N -1.562 121.245 122.820 -0.021 0.000 1.859 20 A HA -0.524 3.786 4.320 -0.016 0.000 0.218 20 A C 1.863 179.436 177.584 -0.019 0.000 1.209 20 A CA 3.075 55.100 52.037 -0.019 0.000 0.639 20 A CB -1.201 17.786 19.000 -0.021 0.000 0.835 20 A HN -0.452 7.684 8.150 -0.024 0.000 0.450 21 A N -1.630 121.176 122.820 -0.022 0.000 1.881 21 A HA -0.431 3.876 4.320 -0.022 0.000 0.219 21 A C 1.954 179.526 177.584 -0.020 0.000 1.215 21 A CA 3.021 55.045 52.037 -0.022 0.000 0.648 21 A CB -0.853 18.132 19.000 -0.025 0.000 0.832 21 A HN 0.164 8.298 8.150 -0.026 0.000 0.455 22 I N -1.619 118.939 120.570 -0.019 0.000 2.145 22 I HA -0.644 3.515 4.170 -0.019 0.000 0.244 22 I C 2.497 178.605 176.117 -0.014 0.000 1.075 22 I CA 3.951 65.241 61.300 -0.017 0.000 1.332 22 I CB -0.293 37.698 38.000 -0.015 0.000 1.033 22 I HN 0.216 8.293 8.210 -0.021 0.121 0.410 23 G N -1.200 107.592 108.800 -0.013 0.000 2.586 23 G HA2 -0.530 3.425 3.960 -0.008 0.000 0.218 23 G HA3 -0.530 3.440 3.960 -0.010 -0.017 0.218 23 G C 0.964 175.858 174.900 -0.010 0.000 1.216 23 G CA 2.402 47.496 45.100 -0.010 0.000 0.786 23 G HN 0.170 8.372 8.290 -0.014 0.079 0.583 24 D N 2.479 122.872 120.400 -0.013 0.000 2.088 24 D HA -0.340 4.292 4.640 -0.012 0.000 0.191 24 D C 2.157 178.448 176.300 -0.015 0.000 0.992 24 D CA 2.834 56.825 54.000 -0.014 0.000 0.831 24 D CB -0.296 40.494 40.800 -0.017 0.000 0.973 24 D HN -0.466 7.895 8.370 -0.014 0.000 0.447 25 A N -0.929 121.879 122.820 -0.019 0.000 2.054 25 A HA -0.315 3.990 4.320 -0.025 0.000 0.223 25 A C 2.719 180.294 177.584 -0.015 0.000 1.169 25 A CA 2.819 54.843 52.037 -0.022 0.000 0.655 25 A CB -0.787 18.198 19.000 -0.025 0.000 0.812 25 A HN 0.265 8.403 8.150 -0.020 0.000 0.462 26 I N -2.567 117.997 120.570 -0.009 0.000 2.235 26 I HA -0.395 3.777 4.170 0.003 0.000 0.241 26 I C 1.593 177.712 176.117 0.004 0.000 1.085 26 I CA 3.074 64.374 61.300 -0.000 0.000 1.378 26 I CB -0.169 37.831 38.000 0.000 0.000 1.076 26 I HN 0.166 8.210 8.210 -0.011 0.159 0.415 27 G N 0.309 109.108 108.800 -0.002 0.000 2.663 27 G HA2 -0.435 3.526 3.960 0.002 0.000 0.222 27 G HA3 -0.435 3.521 3.960 -0.007 0.000 0.222 27 G C 1.501 176.400 174.900 -0.002 0.000 1.146 27 G CA 2.748 47.846 45.100 -0.002 0.000 0.764 27 G HN 0.350 8.461 8.290 -0.005 0.176 0.608 28 I N 0.441 121.007 120.570 -0.007 0.000 2.235 28 I HA -0.297 3.860 4.170 -0.023 0.000 0.241 28 I C 1.864 177.997 176.117 0.027 0.000 1.085 28 I CA 2.649 63.943 61.300 -0.009 0.000 1.378 28 I CB -0.630 37.356 38.000 -0.024 0.000 1.076 28 I HN -0.626 7.578 8.210 -0.010 -0.000 0.415 29 G N 0.272 109.092 108.800 0.033 0.000 2.574 29 G HA2 -0.384 3.638 3.960 0.103 0.000 0.220 29 G HA3 -0.384 3.607 3.960 0.051 0.000 0.220 29 G C 1.810 176.774 174.900 0.106 0.000 1.173 29 G CA 2.340 47.485 45.100 0.076 0.000 0.772 29 G HN -0.518 7.729 8.290 0.012 0.051 0.585 30 I N 1.061 121.666 120.570 0.059 0.000 2.394 30 I HA -0.311 3.891 4.170 0.055 0.000 0.251 30 I C 1.686 177.832 176.117 0.048 0.000 1.136 30 I CA 1.893 63.222 61.300 0.049 0.000 1.425 30 I CB -0.847 37.170 38.000 0.029 0.000 1.079 30 I HN 0.406 8.532 8.210 0.038 0.108 0.425 31 L N 0.653 121.900 121.223 0.041 0.000 2.012 31 L HA -0.420 3.942 4.340 0.036 0.000 0.210 31 L C 1.969 178.876 176.870 0.062 0.000 1.073 31 L CA 3.075 57.932 54.840 0.027 0.000 0.748 31 L CB -0.410 41.631 42.059 -0.029 0.000 0.891 31 L HN -0.452 7.663 8.230 0.033 0.134 0.431 32 G N -4.161 104.703 108.800 0.106 0.000 2.469 32 G HA2 -0.382 3.694 3.960 0.193 0.000 0.220 32 G HA3 -0.382 3.837 3.960 0.431 0.000 0.220 32 G C 1.142 176.019 174.900 -0.039 0.000 1.136 32 G CA 2.256 47.459 45.100 0.171 0.000 0.759 32 G HN 0.263 8.629 8.290 0.127 0.000 0.562 33 G N -0.093 108.684 108.800 -0.040 0.000 2.426 33 G HA2 -0.156 3.682 3.960 -0.204 0.000 0.214 33 G HA3 -0.156 3.767 3.960 -0.062 0.000 0.214 33 G C 0.570 175.467 174.900 -0.006 0.000 1.156 33 G CA 0.648 45.696 45.100 -0.087 0.000 0.802 33 G HN -0.563 7.619 8.290 0.028 0.124 0.534 34 K N 1.442 121.871 120.400 0.050 0.000 2.525 34 K HA -0.116 4.227 4.320 0.038 0.000 0.192 34 K C 1.426 178.118 176.600 0.153 0.000 1.029 34 K CA 1.379 57.709 56.287 0.072 0.000 1.029 34 K CB -0.144 32.395 32.500 0.064 0.000 0.814 34 K HN -0.011 8.180 8.250 0.054 0.091 0.503 35 F N 0.304 120.228 119.950 -0.043 0.000 2.446 35 F HA -0.060 4.457 4.527 -0.017 0.000 0.292 35 F C 0.716 176.487 175.800 -0.048 0.000 1.096 35 F CA 0.909 58.890 58.000 -0.031 0.000 1.438 35 F CB 0.425 39.417 39.000 -0.013 0.000 1.107 35 F HN -0.271 7.961 8.300 0.217 0.198 0.546 36 L N 0.625 121.837 121.223 -0.019 0.000 1.963 36 L HA -0.601 3.654 4.340 -0.141 0.000 0.220 36 L C 1.855 178.645 176.870 -0.134 0.000 1.076 36 L CA 4.175 58.947 54.840 -0.113 0.000 0.772 36 L CB -0.282 41.711 42.059 -0.110 0.000 0.892 36 L HN -0.519 7.631 8.230 0.023 0.093 0.435 37 E N -2.551 117.597 120.200 -0.086 0.000 2.118 37 E HA -0.346 3.958 4.350 -0.077 0.000 0.195 37 E C 2.408 178.945 176.600 -0.104 0.000 0.992 37 E CA 3.132 59.487 56.400 -0.076 0.000 0.804 37 E CB -0.565 29.110 29.700 -0.042 0.000 0.741 37 E HN -0.044 8.282 8.360 -0.056 0.000 0.458 38 G N -1.523 107.204 108.800 -0.121 0.000 2.453 38 G HA2 -0.232 3.677 3.960 -0.086 0.000 0.215 38 G HA3 -0.232 3.650 3.960 -0.131 0.000 0.215 38 G C 1.205 175.940 174.900 -0.274 0.000 1.201 38 G CA 1.366 46.373 45.100 -0.155 0.000 0.784 38 G HN -0.687 7.470 8.290 -0.085 0.082 0.545 39 A N 1.953 124.472 122.820 -0.502 0.000 2.070 39 A HA -0.205 3.849 4.320 -0.445 0.000 0.220 39 A C 1.917 179.355 177.584 -0.243 0.000 1.159 39 A CA 2.383 54.133 52.037 -0.478 0.000 0.656 39 A CB -0.810 17.796 19.000 -0.658 0.000 0.800 39 A HN 0.868 8.501 8.150 -0.654 0.124 0.453 40 A N -0.993 121.712 122.820 -0.192 0.000 2.093 40 A HA -0.326 3.929 4.320 -0.110 0.000 0.222 40 A C 1.559 179.086 177.584 -0.096 0.000 1.162 40 A CA 2.343 54.309 52.037 -0.119 0.000 0.655 40 A CB -0.694 18.250 19.000 -0.093 0.000 0.805 40 A HN 0.121 7.997 8.150 -0.206 0.151 0.461 41 R N -1.965 118.473 120.500 -0.104 0.000 2.105 41 R HA -0.191 4.113 4.340 -0.060 0.000 0.239 41 R C 0.636 176.896 176.300 -0.067 0.000 1.135 41 R CA 1.604 57.659 56.100 -0.075 0.000 0.967 41 R CB 0.340 30.598 30.300 -0.071 0.000 0.861 41 R HN -0.107 7.930 8.270 -0.132 0.154 0.442 42 Q N -2.154 117.596 119.800 -0.083 0.000 2.327 42 Q HA 0.492 4.803 4.340 -0.049 0.000 0.270 42 Q C -1.683 174.278 176.000 -0.065 0.000 1.022 42 Q CA -3.496 52.268 55.803 -0.064 0.000 0.773 42 Q CB 0.640 29.343 28.738 -0.059 0.000 1.251 42 Q HN 0.096 8.162 8.270 -0.115 0.136 0.457 43 P HA -0.039 4.352 4.420 -0.047 0.000 0.242 43 P C -0.613 176.667 177.300 -0.033 0.000 1.197 43 P CA 1.143 64.219 63.100 -0.041 0.000 0.765 43 P CB -0.061 31.620 31.700 -0.032 0.000 0.936 44 D N -2.085 118.296 120.400 -0.031 0.000 2.368 44 D HA 0.049 4.679 4.640 -0.017 0.000 0.218 44 D C -0.880 175.409 176.300 -0.019 0.000 1.112 44 D CA 1.232 55.220 54.000 -0.020 0.000 0.834 44 D CB -0.114 40.677 40.800 -0.015 0.000 0.953 44 D HN 0.219 8.484 8.370 -0.036 0.083 0.505 45 L N -1.112 120.090 121.223 -0.036 0.000 3.358 45 L HA 0.239 4.576 4.340 -0.005 0.000 0.301 45 L C -0.113 176.732 176.870 -0.043 0.000 1.276 45 L CA -0.413 54.406 54.840 -0.036 0.000 1.028 45 L CB 0.908 42.927 42.059 -0.067 0.000 1.421 45 L HN -0.600 7.526 8.230 -0.049 0.075 0.604 46 I N 2.909 123.459 120.570 -0.033 0.000 2.235 46 I HA -0.053 4.088 4.170 -0.049 0.000 0.241 46 I C -0.780 175.340 176.117 0.004 0.000 1.085 46 I CA 3.945 65.228 61.300 -0.028 0.000 1.378 46 I CB -2.638 35.344 38.000 -0.030 0.000 1.076 46 I HN -0.528 7.612 8.210 -0.029 0.053 0.415 47 P HA -0.089 4.343 4.420 0.020 0.000 0.233 47 P C 0.632 177.959 177.300 0.045 0.000 1.167 47 P CA 2.254 65.365 63.100 0.019 0.000 0.770 47 P CB -0.378 31.324 31.700 0.004 0.000 0.837 48 L N -1.720 119.536 121.223 0.055 0.000 2.062 48 L HA 0.068 4.457 4.340 0.083 0.000 0.202 48 L C 2.021 178.990 176.870 0.164 0.000 1.079 48 L CA 2.350 57.245 54.840 0.092 0.000 0.755 48 L CB -0.847 41.259 42.059 0.079 0.000 0.913 48 L HN -0.737 7.433 8.230 0.035 0.080 0.445 49 L N -1.728 119.599 121.223 0.174 0.000 2.089 49 L HA -0.450 4.356 4.340 0.553 -0.134 0.213 49 L C 2.167 179.236 176.870 0.332 0.000 1.079 49 L CA 3.694 58.725 54.840 0.318 0.000 0.758 49 L CB -0.527 41.580 42.059 0.080 0.000 0.891 49 L HN -0.180 7.993 8.230 0.088 0.109 0.433 50 R N -2.337 118.301 120.500 0.229 0.000 2.062 50 R HA -0.346 4.237 4.340 0.404 0.000 0.229 50 R C 1.838 178.345 176.300 0.345 0.000 1.128 50 R CA 3.852 60.137 56.100 0.308 0.000 0.960 50 R CB -0.227 30.174 30.300 0.169 0.000 0.855 50 R HN -0.503 7.843 8.270 0.145 0.011 0.432 51 T N 2.011 116.679 114.554 0.190 0.000 2.622 51 T HA -0.426 3.976 4.350 0.085 0.000 0.266 51 T C 2.059 176.867 174.700 0.181 0.000 1.047 51 T CA 4.458 66.638 62.100 0.134 0.000 1.159 51 T CB -0.584 68.328 68.868 0.074 0.000 0.863 51 T HN -0.498 7.652 8.240 0.144 0.177 0.422 52 Q N 1.079 120.990 119.800 0.186 0.000 2.135 52 Q HA -0.333 4.068 4.340 0.103 0.000 0.204 52 Q C 2.331 178.437 176.000 0.176 0.000 0.981 52 Q CA 2.824 58.718 55.803 0.152 0.000 0.856 52 Q CB -0.872 27.951 28.738 0.142 0.000 0.902 52 Q HN 0.336 8.721 8.270 0.192 0.000 0.425 53 F N 2.579 122.607 119.950 0.130 0.000 2.031 53 F HA -0.412 4.148 4.527 0.055 0.000 0.295 53 F C 1.006 176.889 175.800 0.139 0.000 1.133 53 F CA 2.317 60.389 58.000 0.120 0.000 1.188 53 F CB -0.099 39.002 39.000 0.169 0.000 0.974 53 F HN -0.454 7.927 8.300 0.450 0.190 0.473 54 F N -0.275 119.356 119.950 -0.532 0.000 2.048 54 F HA -0.548 3.324 4.527 -1.092 0.000 0.296 54 F C 1.898 177.463 175.800 -0.392 0.000 1.109 54 F CA 4.301 61.931 58.000 -0.617 0.000 1.214 54 F CB -0.248 38.632 39.000 -0.200 0.000 0.963 54 F HN 0.197 8.690 8.300 0.321 0.000 0.491 55 I N -2.482 118.077 120.570 -0.019 0.000 2.118 55 I HA -0.612 3.526 4.170 -0.054 0.000 0.241 55 I C 1.735 177.768 176.117 -0.140 0.000 1.070 55 I CA 4.745 66.013 61.300 -0.054 0.000 1.327 55 I CB -0.345 37.665 38.000 0.016 0.000 1.034 55 I HN -0.547 7.733 8.210 0.117 0.000 0.405 56 V N -0.793 119.046 119.914 -0.126 0.000 2.568 56 V HA -0.527 3.543 4.120 -0.083 0.000 0.253 56 V C 2.317 178.302 176.094 -0.182 0.000 1.072 56 V CA 3.407 65.640 62.300 -0.112 0.000 1.084 56 V CB -1.133 30.665 31.823 -0.040 0.000 0.676 56 V HN -0.271 7.809 8.190 -0.079 0.064 0.469 57 M N 1.446 120.830 119.600 -0.360 0.000 2.059 57 M HA -0.483 3.830 4.480 -0.278 0.000 0.259 57 M C 2.085 178.214 176.300 -0.286 0.000 1.072 57 M CA 4.800 59.856 55.300 -0.406 0.000 1.117 57 M CB -0.286 31.864 32.600 -0.750 0.000 1.320 57 M HN 0.503 8.339 8.290 -0.486 0.162 0.408 58 G N -1.784 106.829 108.800 -0.311 0.000 2.421 58 G HA2 -0.356 3.479 3.960 -0.209 0.000 0.216 58 G HA3 -0.356 3.478 3.960 -0.211 0.000 0.216 58 G C 1.152 175.969 174.900 -0.139 0.000 1.171 58 G CA 1.623 46.594 45.100 -0.215 0.000 0.775 58 G HN -0.484 7.576 8.290 -0.384 0.000 0.543 59 L N 0.529 121.678 121.223 -0.124 0.000 2.079 59 L HA -0.385 3.911 4.340 -0.073 0.000 0.210 59 L C 1.844 178.668 176.870 -0.076 0.000 1.081 59 L CA 2.571 57.360 54.840 -0.084 0.000 0.752 59 L CB 0.102 42.119 42.059 -0.070 0.000 0.896 59 L HN 0.270 8.416 8.230 -0.140 0.000 0.433 60 V N -1.446 118.415 119.914 -0.087 0.000 2.407 60 V HA -0.463 3.625 4.120 -0.053 0.000 0.248 60 V C 2.063 178.120 176.094 -0.062 0.000 1.055 60 V CA 3.843 66.103 62.300 -0.067 0.000 1.049 60 V CB -0.323 31.463 31.823 -0.063 0.000 0.662 60 V HN 0.185 8.102 8.190 -0.112 0.206 0.455 61 N N -2.046 116.606 118.700 -0.079 0.000 2.467 61 N HA -0.063 4.643 4.740 -0.055 0.000 0.184 61 N C 0.139 175.613 175.510 -0.060 0.000 1.106 61 N CA 1.677 54.686 53.050 -0.069 0.000 0.892 61 N CB 0.486 38.922 38.487 -0.084 0.000 0.969 61 N HN -0.402 7.813 8.380 -0.103 0.103 0.454 62 A N 0.763 123.546 122.820 -0.062 0.000 2.095 62 A HA -0.011 4.279 4.320 -0.051 0.000 0.212 62 A C 1.651 179.209 177.584 -0.043 0.000 1.162 62 A CA 2.160 54.166 52.037 -0.053 0.000 0.753 62 A CB -0.200 18.767 19.000 -0.056 0.000 0.840 62 A HN -0.147 7.812 8.150 -0.069 0.150 0.468 63 I N 0.045 120.590 120.570 -0.042 0.000 2.142 63 I HA -0.330 3.820 4.170 -0.033 0.000 0.240 63 I C -1.053 175.046 176.117 -0.030 0.000 1.078 63 I CA 5.447 66.727 61.300 -0.034 0.000 1.343 63 I CB -1.886 36.094 38.000 -0.033 0.000 1.046 63 I HN -0.230 7.841 8.210 -0.046 0.112 0.405 64 P HA -0.114 4.291 4.420 -0.024 0.000 0.215 64 P C 1.198 178.485 177.300 -0.023 0.000 1.157 64 P CA 2.669 65.754 63.100 -0.026 0.000 0.856 64 P CB -0.408 31.276 31.700 -0.026 0.000 0.786 65 M N -1.475 118.108 119.600 -0.028 0.000 2.106 65 M HA -0.345 4.122 4.480 -0.021 0.000 0.259 65 M C 1.811 178.097 176.300 -0.022 0.000 1.068 65 M CA 2.990 58.275 55.300 -0.026 0.000 1.100 65 M CB -0.402 32.177 32.600 -0.035 0.000 1.351 65 M HN -0.677 7.593 8.290 -0.033 0.000 0.404 66 I N -3.701 116.853 120.570 -0.027 0.000 2.617 66 I HA -0.347 3.804 4.170 -0.030 0.000 0.256 66 I C 1.416 177.523 176.117 -0.016 0.000 1.167 66 I CA 2.546 63.830 61.300 -0.027 0.000 1.469 66 I CB -0.607 37.372 38.000 -0.034 0.000 1.098 66 I HN 0.040 8.112 8.210 -0.031 0.120 0.436 67 A N 1.549 124.360 122.820 -0.015 0.000 1.821 67 A HA -0.181 4.134 4.320 -0.008 0.000 0.215 67 A C 1.780 179.367 177.584 0.005 0.000 1.214 67 A CA 3.374 55.406 52.037 -0.010 0.000 0.608 67 A CB -0.893 18.096 19.000 -0.019 0.000 0.862 67 A HN -0.342 7.666 8.150 -0.020 0.131 0.448 68 V N -2.691 117.224 119.914 0.002 0.000 2.594 68 V HA -0.378 3.753 4.120 0.019 0.000 0.253 68 V C 2.279 178.400 176.094 0.045 0.000 1.069 68 V CA 3.678 65.989 62.300 0.018 0.000 1.082 68 V CB -1.114 30.712 31.823 0.006 0.000 0.680 68 V HN 0.314 8.499 8.190 -0.008 0.000 0.469 69 G N 0.039 108.856 108.800 0.027 0.000 2.480 69 G HA2 -0.357 3.623 3.960 0.035 0.000 0.216 69 G HA3 -0.357 3.747 3.960 0.007 -0.140 0.216 69 G C 1.000 175.945 174.900 0.076 0.000 1.200 69 G CA 2.234 47.354 45.100 0.033 0.000 0.782 69 G HN -0.344 7.835 8.290 0.009 0.117 0.554 70 L N 1.945 123.200 121.223 0.054 0.000 1.976 70 L HA -0.402 3.963 4.340 0.041 0.000 0.209 70 L C 2.093 179.091 176.870 0.214 0.000 1.071 70 L CA 2.379 57.270 54.840 0.085 0.000 0.746 70 L CB -0.255 41.819 42.059 0.025 0.000 0.890 70 L HN -0.384 7.861 8.230 0.024 0.000 0.432 71 G N -1.512 107.396 108.800 0.180 0.000 2.556 71 G HA2 -0.502 3.665 3.960 0.345 0.000 0.220 71 G HA3 -0.502 3.583 3.960 0.208 0.000 0.220 71 G C 1.085 176.178 174.900 0.321 0.000 1.156 71 G CA 2.283 47.547 45.100 0.274 0.000 0.766 71 G HN -0.411 7.948 8.290 0.115 0.000 0.583 72 L N 2.491 123.854 121.223 0.233 0.000 1.943 72 L HA -0.451 4.021 4.340 0.219 0.000 0.215 72 L C 1.414 178.416 176.870 0.220 0.000 1.074 72 L CA 2.902 57.864 54.840 0.202 0.000 0.759 72 L CB -0.133 42.000 42.059 0.122 0.000 0.888 72 L HN 0.185 8.416 8.230 0.176 0.104 0.433 73 Y N -0.494 119.855 120.300 0.082 0.000 2.133 73 Y HA -0.611 3.992 4.550 0.088 0.000 0.279 73 Y C 1.968 177.939 175.900 0.118 0.000 1.209 73 Y CA 3.431 61.584 58.100 0.089 0.000 1.152 73 Y CB -0.280 38.212 38.460 0.053 0.000 0.961 73 Y HN -0.314 8.148 8.280 0.304 0.000 0.512 74 V N -1.045 118.996 119.914 0.212 0.000 2.244 74 V HA -0.609 3.440 4.120 -0.120 0.000 0.244 74 V C 1.695 177.743 176.094 -0.077 0.000 1.042 74 V CA 4.684 67.011 62.300 0.045 0.000 1.006 74 V CB -0.249 31.688 31.823 0.189 0.000 0.641 74 V HN 0.163 8.506 8.190 0.400 0.087 0.446 75 M N 0.117 119.702 119.600 -0.024 0.000 2.088 75 M HA -0.490 3.821 4.480 -0.283 0.000 0.256 75 M C 1.988 178.262 176.300 -0.043 0.000 1.071 75 M CA 3.536 58.774 55.300 -0.104 0.000 1.097 75 M CB -0.061 32.551 32.600 0.020 0.000 1.315 75 M HN 0.032 8.220 8.290 0.097 0.160 0.406 76 F N -3.296 116.583 119.950 -0.118 0.000 2.451 76 F HA -0.212 4.162 4.527 -0.093 0.097 0.299 76 F C 0.344 176.035 175.800 -0.183 0.000 1.101 76 F CA 1.605 59.532 58.000 -0.122 0.000 1.436 76 F CB 0.169 39.114 39.000 -0.092 0.000 1.074 76 F HN 0.038 8.359 8.300 0.213 0.106 0.553 77 A N -0.442 122.278 122.820 -0.166 0.000 1.843 77 A HA -0.186 3.984 4.320 -0.251 0.000 0.213 77 A C 0.588 178.039 177.584 -0.222 0.000 1.202 77 A CA 2.179 54.059 52.037 -0.262 0.000 0.607 77 A CB 0.259 19.023 19.000 -0.393 0.000 0.847 77 A HN 0.050 7.902 8.150 -0.145 0.211 0.445 78 V N -2.808 116.989 119.914 -0.194 0.000 3.514 78 V HA 0.010 4.038 4.120 -0.154 0.000 0.301 78 V C -1.719 174.266 176.094 -0.181 0.000 1.346 78 V CA -0.294 61.905 62.300 -0.168 0.000 1.156 78 V CB 0.176 31.912 31.823 -0.145 0.000 1.029 78 V HN -0.178 7.899 8.190 -0.188 0.000 0.428 79 A N 0.000 122.689 122.820 -0.219 0.000 2.254 79 A HA 0.000 4.197 4.320 -0.205 0.000 0.244 79 A CA 0.000 51.909 52.037 -0.214 0.000 0.836 79 A CB 0.000 18.905 19.000 -0.158 0.000 0.831 79 A HN 0.000 7.876 8.150 -0.249 0.124 0.486