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 1c17_1_D DATA FIRST_RESID 1 DATA SEQUENCE MENLNMDLLY MAAAVMMGLA AIGAAIGIGI LGGKFLEGAA RQPDLIPLLR DATA SEQUENCE TQFFIVMGLV DAIPMIAVGL 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 4.491 4.480 0.018 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 E N 0.556 120.770 120.200 0.024 0.000 2.253 2 E HA -0.347 4.030 4.350 0.044 0.000 0.202 2 E C 1.101 177.731 176.600 0.050 0.000 1.014 2 E CA 3.018 59.440 56.400 0.036 0.000 0.823 2 E CB -1.116 28.596 29.700 0.020 0.000 0.736 2 E HN 0.559 8.928 8.360 0.016 0.000 0.478 3 N N -0.772 117.947 118.700 0.031 0.000 2.083 3 N HA -0.201 4.554 4.740 0.026 0.000 0.190 3 N C 1.583 177.107 175.510 0.024 0.000 1.047 3 N CA 2.760 55.825 53.050 0.024 0.000 0.845 3 N CB -0.525 37.968 38.487 0.010 0.000 1.025 3 N HN 0.047 8.403 8.380 0.023 0.038 0.428 4 L N -0.528 120.708 121.223 0.022 0.000 2.362 4 L HA -0.117 4.231 4.340 0.014 0.000 0.219 4 L C 1.855 178.748 176.870 0.038 0.000 1.134 4 L CA 1.833 56.686 54.840 0.022 0.000 0.807 4 L CB -1.558 40.511 42.059 0.018 0.000 0.927 4 L HN -0.073 8.169 8.230 0.019 0.000 0.447 5 N N 1.568 120.300 118.700 0.054 0.000 2.022 5 N HA -0.275 4.505 4.740 0.066 0.000 0.195 5 N C 2.046 177.630 175.510 0.122 0.000 1.063 5 N CA 3.619 56.718 53.050 0.081 0.000 0.851 5 N CB 0.299 38.837 38.487 0.085 0.000 1.050 5 N HN 0.433 8.607 8.380 0.048 0.235 0.425 6 M N -3.801 115.903 119.600 0.174 0.000 2.346 6 M HA -0.330 4.363 4.480 0.356 0.000 0.263 6 M C 1.997 178.319 176.300 0.036 0.000 1.064 6 M CA 3.831 59.260 55.300 0.216 0.000 1.083 6 M CB -0.683 32.111 32.600 0.323 0.000 1.399 6 M HN -0.561 7.827 8.290 0.164 0.000 0.435 7 D N 0.754 121.161 120.400 0.012 0.000 2.137 7 D HA -0.160 4.428 4.640 -0.086 0.000 0.202 7 D C 2.146 178.464 176.300 0.030 0.000 0.970 7 D CA 3.172 57.160 54.000 -0.020 0.000 0.837 7 D CB 0.842 41.631 40.800 -0.019 0.000 0.981 7 D HN -0.439 7.819 8.370 0.037 0.134 0.475 8 L N -0.091 121.159 121.223 0.046 0.000 2.095 8 L HA -0.123 4.240 4.340 0.039 0.000 0.204 8 L C 1.404 178.311 176.870 0.063 0.000 1.080 8 L CA 2.334 57.203 54.840 0.048 0.000 0.759 8 L CB -0.394 41.689 42.059 0.040 0.000 0.914 8 L HN 0.023 8.083 8.230 0.046 0.198 0.439 9 L N -0.998 120.275 121.223 0.082 0.000 1.970 9 L HA -0.540 3.828 4.340 0.046 0.000 0.212 9 L C 1.396 178.288 176.870 0.037 0.000 1.071 9 L CA 3.772 58.650 54.840 0.063 0.000 0.751 9 L CB -0.104 42.011 42.059 0.093 0.000 0.889 9 L HN 0.657 8.830 8.230 0.094 0.113 0.432 10 Y N -3.549 116.670 120.300 -0.135 0.000 2.097 10 Y HA -0.480 4.029 4.550 -0.067 0.000 0.282 10 Y C 2.424 178.319 175.900 -0.009 0.000 1.152 10 Y CA 4.009 62.042 58.100 -0.112 0.000 1.136 10 Y CB -0.333 37.996 38.460 -0.218 0.000 0.975 10 Y HN -0.777 7.674 8.280 0.285 0.000 0.498 11 M N -2.110 117.578 119.600 0.146 0.000 2.337 11 M HA -0.485 4.048 4.480 0.088 0.000 0.261 11 M C 1.459 177.796 176.300 0.061 0.000 1.067 11 M CA 2.648 57.999 55.300 0.084 0.000 1.074 11 M CB -0.268 32.363 32.600 0.053 0.000 1.395 11 M HN -0.405 7.973 8.290 0.147 0.000 0.431 12 A N -0.681 122.172 122.820 0.056 0.000 1.854 12 A HA -0.277 4.062 4.320 0.033 0.000 0.214 12 A C 1.495 179.099 177.584 0.034 0.000 1.192 12 A CA 3.016 55.076 52.037 0.038 0.000 0.611 12 A CB -1.111 17.907 19.000 0.031 0.000 0.832 12 A HN -0.162 7.827 8.150 0.065 0.200 0.442 13 A N -2.253 120.591 122.820 0.040 0.000 2.125 13 A HA -0.297 4.035 4.320 0.020 0.000 0.219 13 A C 1.657 179.258 177.584 0.028 0.000 1.156 13 A CA 2.493 54.550 52.037 0.033 0.000 0.671 13 A CB -0.567 18.466 19.000 0.055 0.000 0.794 13 A HN -0.283 7.892 8.150 0.042 0.000 0.459 14 A N -1.587 121.260 122.820 0.045 0.000 1.956 14 A HA -0.011 4.323 4.320 0.023 0.000 0.212 14 A C 2.031 179.630 177.584 0.024 0.000 1.188 14 A CA 2.409 54.468 52.037 0.036 0.000 0.675 14 A CB -0.144 18.889 19.000 0.055 0.000 0.845 14 A HN -0.396 7.632 8.150 0.060 0.158 0.455 15 V N -0.022 119.908 119.914 0.027 0.000 2.453 15 V HA -0.366 3.764 4.120 0.017 0.000 0.247 15 V C 2.086 178.188 176.094 0.014 0.000 1.048 15 V CA 3.630 65.942 62.300 0.019 0.000 1.049 15 V CB -0.251 31.584 31.823 0.021 0.000 0.672 15 V HN 0.086 8.113 8.190 0.035 0.184 0.457 16 M N -0.810 118.799 119.600 0.015 0.000 2.073 16 M HA -0.420 4.066 4.480 0.010 0.000 0.259 16 M C 1.969 178.272 176.300 0.005 0.000 1.079 16 M CA 4.473 59.779 55.300 0.010 0.000 1.131 16 M CB 0.173 32.780 32.600 0.011 0.000 1.316 16 M HN 0.751 8.924 8.290 0.020 0.129 0.415 17 M N -1.709 117.892 119.600 0.002 0.000 2.067 17 M HA -0.329 4.148 4.480 -0.005 0.000 0.260 17 M C 2.631 178.929 176.300 -0.003 0.000 1.069 17 M CA 4.345 59.642 55.300 -0.005 0.000 1.117 17 M CB -0.455 32.136 32.600 -0.015 0.000 1.334 17 M HN -0.478 7.705 8.290 0.004 0.109 0.407 18 G N -1.733 107.067 108.800 0.000 0.000 2.469 18 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.220 18 G HA3 -0.297 3.752 3.960 0.004 -0.087 0.220 18 G C 1.233 176.134 174.900 0.002 0.000 1.136 18 G CA 2.089 47.190 45.100 0.001 0.000 0.759 18 G HN -0.170 8.122 8.290 0.003 0.000 0.562 19 L N 1.175 122.400 121.223 0.003 0.000 2.131 19 L HA -0.042 4.299 4.340 0.002 0.000 0.206 19 L C 1.453 178.324 176.870 0.001 0.000 1.087 19 L CA 1.979 56.820 54.840 0.003 0.000 0.767 19 L CB -0.266 41.795 42.059 0.005 0.000 0.917 19 L HN -0.705 7.432 8.230 0.005 0.095 0.441 20 A N -1.113 121.707 122.820 0.001 0.000 1.943 20 A HA -0.151 4.170 4.320 0.000 0.000 0.213 20 A C 1.655 179.239 177.584 -0.000 0.000 1.181 20 A CA 2.484 54.521 52.037 0.001 0.000 0.653 20 A CB -0.327 18.674 19.000 0.001 0.000 0.833 20 A HN 0.655 8.619 8.150 0.002 0.186 0.451 21 A N -0.686 122.133 122.820 -0.002 0.000 1.902 21 A HA -0.317 4.002 4.320 -0.002 0.000 0.217 21 A C 1.478 179.061 177.584 -0.001 0.000 1.181 21 A CA 3.419 55.455 52.037 -0.002 0.000 0.623 21 A CB -0.257 18.740 19.000 -0.005 0.000 0.818 21 A HN 0.668 8.690 8.150 -0.002 0.127 0.443 22 I N -4.935 115.634 120.570 -0.001 0.000 2.252 22 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 22 I C 1.636 177.751 176.117 -0.002 0.000 1.102 22 I CA 2.437 63.737 61.300 -0.001 0.000 1.385 22 I CB -1.003 36.996 38.000 -0.001 0.000 1.064 22 I HN -0.614 7.595 8.210 -0.001 0.000 0.414 23 G N -1.155 107.644 108.800 -0.002 0.000 2.448 23 G HA2 -0.376 3.580 3.960 -0.005 0.000 0.219 23 G HA3 -0.376 3.581 3.960 -0.003 0.000 0.219 23 G C 0.554 175.451 174.900 -0.004 0.000 1.127 23 G CA 1.914 47.012 45.100 -0.004 0.000 0.766 23 G HN -0.393 7.820 8.290 -0.002 0.076 0.552 24 A N 2.281 125.101 122.820 -0.001 0.000 1.840 24 A HA -0.253 4.120 4.320 0.001 -0.053 0.214 24 A C 1.470 179.055 177.584 0.002 0.000 1.198 24 A CA 2.693 54.731 52.037 0.002 0.000 0.608 24 A CB -0.584 18.418 19.000 0.004 0.000 0.839 24 A HN -0.159 7.845 8.150 -0.001 0.146 0.443 25 A N -0.930 121.891 122.820 0.002 0.000 1.884 25 A HA -0.456 3.867 4.320 0.006 0.000 0.219 25 A C 2.002 179.586 177.584 0.000 0.000 1.197 25 A CA 3.236 55.275 52.037 0.003 0.000 0.637 25 A CB -0.536 18.465 19.000 0.002 0.000 0.827 25 A HN 0.203 8.248 8.150 0.001 0.106 0.450 26 I N -3.123 117.445 120.570 -0.003 0.000 2.091 26 I HA -0.521 3.645 4.170 -0.006 0.000 0.239 26 I C 2.377 178.487 176.117 -0.013 0.000 1.061 26 I CA 2.076 63.371 61.300 -0.007 0.000 1.317 26 I CB -1.638 36.356 38.000 -0.009 0.000 1.031 26 I HN 0.144 8.352 8.210 -0.003 0.000 0.401 27 G N -0.072 108.719 108.800 -0.015 0.000 2.529 27 G HA2 -0.392 3.545 3.960 -0.038 0.000 0.219 27 G HA3 -0.392 3.554 3.960 -0.023 0.000 0.219 27 G C 1.679 176.565 174.900 -0.023 0.000 1.177 27 G CA 2.292 47.377 45.100 -0.026 0.000 0.773 27 G HN -0.564 7.719 8.290 -0.012 0.000 0.573 28 I N 0.405 120.973 120.570 -0.004 0.000 2.300 28 I HA -0.578 3.603 4.170 0.018 0.000 0.252 28 I C 1.596 177.718 176.117 0.008 0.000 1.119 28 I CA 3.597 64.903 61.300 0.011 0.000 1.384 28 I CB -0.417 37.595 38.000 0.020 0.000 1.062 28 I HN 0.337 8.546 8.210 -0.000 0.000 0.426 29 G N -1.712 107.089 108.800 0.001 0.000 2.453 29 G HA2 -0.145 3.822 3.960 0.010 0.000 0.215 29 G HA3 -0.145 3.806 3.960 -0.000 0.009 0.215 29 G C 1.807 176.701 174.900 -0.009 0.000 1.147 29 G CA 1.669 46.769 45.100 0.001 0.000 0.802 29 G HN -0.238 7.908 8.290 -0.003 0.142 0.535 30 I N 3.053 123.608 120.570 -0.025 0.000 2.188 30 I HA -0.172 3.979 4.170 -0.031 0.000 0.237 30 I C 1.442 177.518 176.117 -0.068 0.000 1.073 30 I CA 1.562 62.837 61.300 -0.041 0.000 1.359 30 I CB -0.885 37.086 38.000 -0.049 0.000 1.083 30 I HN 0.448 8.418 8.210 -0.025 0.225 0.412 31 L N -1.160 119.997 121.223 -0.110 0.000 2.046 31 L HA -0.326 3.845 4.340 -0.281 0.000 0.208 31 L C 2.350 179.147 176.870 -0.120 0.000 1.077 31 L CA 3.351 58.055 54.840 -0.227 0.000 0.747 31 L CB -0.534 41.332 42.059 -0.322 0.000 0.896 31 L HN 0.747 8.811 8.230 -0.092 0.110 0.432 32 G N -2.850 105.939 108.800 -0.019 0.000 2.433 32 G HA2 -0.335 3.707 3.960 0.135 0.000 0.216 32 G HA3 -0.335 3.820 3.960 0.068 -0.154 0.216 32 G C 0.966 175.923 174.900 0.095 0.000 1.186 32 G CA 2.171 47.317 45.100 0.076 0.000 0.779 32 G HN -0.435 7.740 8.290 -0.026 0.100 0.543 33 G N 0.804 109.629 108.800 0.042 0.000 2.414 33 G HA2 -0.251 3.733 3.960 0.041 0.000 0.215 33 G HA3 -0.251 3.717 3.960 0.014 0.000 0.215 33 G C 1.497 176.411 174.900 0.023 0.000 1.188 33 G CA 1.511 46.630 45.100 0.031 0.000 0.783 33 G HN -0.589 7.607 8.290 0.019 0.105 0.537 34 K N 2.413 122.815 120.400 0.004 0.000 2.063 34 K HA -0.145 4.405 4.320 -0.020 -0.242 0.208 34 K C 2.465 179.071 176.600 0.010 0.000 1.048 34 K CA 1.874 58.154 56.287 -0.012 0.000 0.928 34 K CB -0.626 31.849 32.500 -0.041 0.000 0.713 34 K HN -0.020 8.224 8.250 -0.010 0.000 0.442 35 F N 0.256 120.130 119.950 -0.127 0.000 2.095 35 F HA -0.317 4.144 4.527 -0.111 0.000 0.298 35 F C 2.421 178.216 175.800 -0.008 0.000 1.104 35 F CA 2.864 60.809 58.000 -0.092 0.000 1.232 35 F CB 0.016 38.960 39.000 -0.093 0.000 0.987 35 F HN -0.198 8.061 8.300 0.111 0.108 0.475 36 L N 0.391 121.612 121.223 -0.003 0.000 2.042 36 L HA -0.387 3.869 4.340 -0.140 0.000 0.210 36 L C 1.825 178.616 176.870 -0.132 0.000 1.076 36 L CA 2.984 57.776 54.840 -0.079 0.000 0.749 36 L CB -0.246 41.826 42.059 0.022 0.000 0.893 36 L HN -0.513 7.804 8.230 0.145 0.000 0.432 37 E N -2.517 117.630 120.200 -0.088 0.000 2.160 37 E HA -0.291 4.021 4.350 -0.064 0.000 0.195 37 E C 1.989 178.520 176.600 -0.114 0.000 0.991 37 E CA 2.406 58.758 56.400 -0.079 0.000 0.810 37 E CB -0.333 29.337 29.700 -0.051 0.000 0.742 37 E HN -0.344 7.984 8.360 -0.053 0.000 0.466 38 G N -3.537 105.157 108.800 -0.176 0.000 3.383 38 G HA2 0.029 3.915 3.960 -0.122 0.000 0.251 38 G HA3 0.029 3.882 3.960 -0.178 0.000 0.251 38 G C -1.211 173.527 174.900 -0.269 0.000 1.203 38 G CA -0.117 44.870 45.100 -0.188 0.000 0.852 38 G HN -0.474 7.557 8.290 -0.200 0.139 0.531 39 A N -2.831 119.827 122.820 -0.271 0.000 2.604 39 A HA 0.113 4.331 4.320 -0.170 0.000 0.206 39 A C -1.778 175.707 177.584 -0.164 0.000 1.959 39 A CA 0.479 52.365 52.037 -0.251 0.000 1.535 39 A CB -0.498 18.246 19.000 -0.425 0.000 0.924 39 A HN -0.431 7.402 8.150 -0.222 0.184 0.640 40 A N -0.393 122.357 122.820 -0.117 0.000 1.984 40 A HA -0.106 4.179 4.320 -0.060 0.000 0.214 40 A C 0.831 178.388 177.584 -0.045 0.000 1.173 40 A CA 2.062 54.059 52.037 -0.067 0.000 0.673 40 A CB 0.282 19.251 19.000 -0.052 0.000 0.830 40 A HN -0.167 7.911 8.150 -0.119 0.000 0.453 41 R N -1.584 118.888 120.500 -0.047 0.000 2.066 41 R HA -0.199 4.126 4.340 -0.024 0.000 0.232 41 R C 0.307 176.592 176.300 -0.026 0.000 1.131 41 R CA 1.392 57.473 56.100 -0.031 0.000 0.955 41 R CB -0.487 29.794 30.300 -0.030 0.000 0.851 41 R HN 0.076 8.310 8.270 -0.059 0.000 0.432 42 Q N -1.089 118.691 119.800 -0.033 0.000 2.540 42 Q HA 0.025 4.356 4.340 -0.016 0.000 0.256 42 Q C -1.771 174.221 176.000 -0.013 0.000 1.084 42 Q CA -0.946 54.844 55.803 -0.022 0.000 0.956 42 Q CB -0.172 28.550 28.738 -0.027 0.000 1.303 42 Q HN -0.198 8.044 8.270 -0.047 0.000 0.509 43 P HA -0.135 4.287 4.420 0.004 0.000 0.270 43 P C -1.117 176.190 177.300 0.011 0.000 1.221 43 P CA -0.075 63.028 63.100 0.005 0.000 0.788 43 P CB 0.500 32.205 31.700 0.008 0.000 0.904 44 D N -2.393 118.017 120.400 0.017 0.000 2.538 44 D HA -0.048 4.612 4.640 0.033 0.000 0.234 44 D C -0.826 175.495 176.300 0.035 0.000 1.191 44 D CA 0.210 54.227 54.000 0.028 0.000 0.828 44 D CB -0.171 40.644 40.800 0.026 0.000 0.981 44 D HN 0.022 8.400 8.370 0.014 0.000 0.490 45 L N -1.134 120.108 121.223 0.032 0.000 2.276 45 L HA 0.113 4.471 4.340 0.030 0.000 0.194 45 L C 1.402 178.298 176.870 0.045 0.000 1.099 45 L CA 2.098 56.958 54.840 0.032 0.000 0.800 45 L CB 0.200 42.272 42.059 0.023 0.000 0.994 45 L HN -0.514 7.624 8.230 0.027 0.108 0.475 46 I N -1.078 119.522 120.570 0.049 0.000 2.235 46 I HA 0.019 4.225 4.170 0.059 0.000 0.241 46 I C -0.583 175.602 176.117 0.113 0.000 1.085 46 I CA 4.290 65.630 61.300 0.067 0.000 1.378 46 I CB -2.979 35.055 38.000 0.058 0.000 1.076 46 I HN -0.142 8.091 8.210 0.039 0.000 0.415 47 P HA -0.197 4.402 4.420 0.298 0.000 0.218 47 P C 1.516 178.967 177.300 0.252 0.000 1.149 47 P CA 3.054 66.266 63.100 0.187 0.000 0.817 47 P CB -0.706 31.016 31.700 0.036 0.000 0.785 48 L N -3.438 117.875 121.223 0.150 0.000 2.131 48 L HA -0.228 4.208 4.340 0.159 0.000 0.210 48 L C 1.586 178.537 176.870 0.136 0.000 1.092 48 L CA 2.850 57.772 54.840 0.136 0.000 0.759 48 L CB -0.199 41.909 42.059 0.081 0.000 0.903 48 L HN -0.232 8.042 8.230 0.105 0.020 0.435 49 L N -1.700 119.593 121.223 0.116 0.000 2.095 49 L HA -0.189 4.183 4.340 0.054 0.000 0.204 49 L C 1.688 178.618 176.870 0.101 0.000 1.080 49 L CA 2.911 57.798 54.840 0.078 0.000 0.759 49 L CB -0.760 41.326 42.059 0.045 0.000 0.914 49 L HN -0.719 7.459 8.230 0.114 0.120 0.439 50 R N -1.127 119.476 120.500 0.171 0.000 2.090 50 R HA -0.177 4.201 4.340 0.064 0.000 0.228 50 R C 2.332 178.622 176.300 -0.017 0.000 1.110 50 R CA 2.558 58.729 56.100 0.119 0.000 0.973 50 R CB -0.893 29.596 30.300 0.315 0.000 0.869 50 R HN -0.206 8.115 8.270 0.212 0.076 0.440 51 T N 2.248 117.013 114.554 0.351 0.000 2.684 51 T HA -0.341 4.192 4.350 0.305 0.000 0.267 51 T C 1.347 176.146 174.700 0.165 0.000 1.036 51 T CA 4.852 67.178 62.100 0.376 0.000 1.148 51 T CB -0.515 68.646 68.868 0.488 0.000 0.863 51 T HN 0.592 8.983 8.240 0.462 0.127 0.436 52 Q N 1.231 121.113 119.800 0.137 0.000 2.050 52 Q HA -0.324 4.081 4.340 0.107 0.000 0.202 52 Q C 2.222 178.292 176.000 0.116 0.000 0.980 52 Q CA 2.684 58.550 55.803 0.105 0.000 0.840 52 Q CB -0.888 27.895 28.738 0.074 0.000 0.898 52 Q HN -0.547 7.812 8.270 0.149 0.000 0.424 53 F N 1.974 121.833 119.950 -0.150 0.000 2.147 53 F HA -0.378 4.046 4.527 -0.171 0.000 0.301 53 F C 1.623 177.258 175.800 -0.275 0.000 1.084 53 F CA 1.463 59.310 58.000 -0.255 0.000 1.268 53 F CB -0.393 38.367 39.000 -0.401 0.000 1.009 53 F HN -0.581 7.797 8.300 0.130 0.000 0.486 54 F N -1.114 118.732 119.950 -0.173 0.000 2.059 54 F HA -0.343 3.945 4.527 -0.398 0.000 0.289 54 F C 1.861 177.586 175.800 -0.126 0.000 1.128 54 F CA 3.045 60.865 58.000 -0.299 0.000 1.181 54 F CB -0.130 38.598 39.000 -0.454 0.000 1.012 54 F HN -0.679 7.408 8.300 -0.154 0.121 0.473 55 I N -3.286 117.377 120.570 0.156 0.000 2.290 55 I HA -0.590 3.627 4.170 0.078 0.000 0.253 55 I C 1.933 178.097 176.117 0.078 0.000 1.112 55 I CA 3.652 65.010 61.300 0.097 0.000 1.377 55 I CB -0.646 37.411 38.000 0.094 0.000 1.060 55 I HN -0.200 8.119 8.210 0.181 0.000 0.428 56 V N 0.200 120.167 119.914 0.089 0.000 2.346 56 V HA -0.432 3.724 4.120 0.061 0.000 0.244 56 V C 1.743 177.885 176.094 0.081 0.000 1.037 56 V CA 3.251 65.600 62.300 0.081 0.000 1.029 56 V CB -0.623 31.255 31.823 0.091 0.000 0.663 56 V HN 0.329 8.451 8.190 0.104 0.131 0.454 57 M N -0.725 118.931 119.600 0.093 0.000 2.260 57 M HA -0.395 4.138 4.480 0.088 0.000 0.261 57 M C 1.309 177.634 176.300 0.041 0.000 1.066 57 M CA 3.315 58.651 55.300 0.060 0.000 1.082 57 M CB -0.212 32.365 32.600 -0.038 0.000 1.388 57 M HN -0.265 7.902 8.290 0.104 0.186 0.419 58 G N -4.191 104.635 108.800 0.044 0.000 2.453 58 G HA2 0.015 3.987 3.960 0.019 0.000 0.215 58 G HA3 0.015 3.990 3.960 0.026 0.000 0.215 58 G C 1.058 175.973 174.900 0.025 0.000 1.147 58 G CA 0.766 45.883 45.100 0.028 0.000 0.802 58 G HN -0.141 8.049 8.290 0.058 0.135 0.535 59 L N 1.411 122.654 121.223 0.033 0.000 2.551 59 L HA -0.039 4.313 4.340 0.020 0.000 0.228 59 L C 0.164 177.048 176.870 0.023 0.000 1.153 59 L CA 1.534 56.390 54.840 0.026 0.000 0.851 59 L CB 0.252 42.329 42.059 0.030 0.000 0.959 59 L HN -0.418 7.718 8.230 0.043 0.120 0.451 60 V N -4.100 115.830 119.914 0.028 0.000 3.578 60 V HA -0.032 4.099 4.120 0.018 0.000 0.290 60 V C 0.038 176.144 176.094 0.019 0.000 1.376 60 V CA 0.333 62.648 62.300 0.024 0.000 1.083 60 V CB -0.234 31.610 31.823 0.036 0.000 0.911 60 V HN -0.270 7.748 8.190 0.034 0.192 0.433 61 D N 0.156 120.566 120.400 0.016 0.000 2.289 61 D HA -0.046 4.601 4.640 0.012 0.000 0.207 61 D C 0.684 176.988 176.300 0.006 0.000 0.966 61 D CA 2.520 56.526 54.000 0.011 0.000 0.868 61 D CB 1.051 41.856 40.800 0.009 0.000 0.943 61 D HN -0.549 7.646 8.370 0.018 0.186 0.514 62 A N -1.149 121.674 122.820 0.005 0.000 1.911 62 A HA -0.071 4.248 4.320 -0.000 0.000 0.212 62 A C 0.955 178.537 177.584 -0.002 0.000 1.189 62 A CA 2.660 54.697 52.037 0.001 0.000 0.639 62 A CB -0.049 18.951 19.000 -0.000 0.000 0.839 62 A HN -0.603 7.519 8.150 0.008 0.032 0.449 63 I N -1.251 119.319 120.570 0.000 0.000 2.300 63 I HA -0.346 3.820 4.170 -0.007 0.000 0.252 63 I C -0.854 175.261 176.117 -0.003 0.000 1.119 63 I CA 3.761 65.059 61.300 -0.002 0.000 1.384 63 I CB -2.861 35.140 38.000 0.002 0.000 1.062 63 I HN 0.216 8.428 8.210 0.004 0.000 0.426 64 P HA -0.028 4.392 4.420 0.001 0.000 0.215 64 P C 1.206 178.505 177.300 -0.001 0.000 1.160 64 P CA 2.538 65.639 63.100 0.001 0.000 0.869 64 P CB -0.365 31.338 31.700 0.005 0.000 0.782 65 M N -1.518 118.082 119.600 -0.001 0.000 2.144 65 M HA -0.399 4.082 4.480 0.001 0.000 0.260 65 M C 1.882 178.178 176.300 -0.006 0.000 1.067 65 M CA 3.053 58.352 55.300 -0.001 0.000 1.095 65 M CB -0.465 32.135 32.600 -0.001 0.000 1.365 65 M HN -0.674 7.617 8.290 0.001 0.000 0.406 66 I N -0.747 119.815 120.570 -0.012 0.000 2.163 66 I HA -0.563 3.590 4.170 -0.028 0.000 0.240 66 I C 1.575 177.677 176.117 -0.025 0.000 1.081 66 I CA 4.378 65.664 61.300 -0.024 0.000 1.353 66 I CB -0.497 37.486 38.000 -0.028 0.000 1.054 66 I HN 0.338 8.528 8.210 -0.009 0.014 0.407 67 A N -0.823 121.987 122.820 -0.017 0.000 1.978 67 A HA -0.344 3.964 4.320 -0.020 0.000 0.220 67 A C 2.261 179.841 177.584 -0.006 0.000 1.170 67 A CA 3.112 55.141 52.037 -0.013 0.000 0.636 67 A CB -0.903 18.093 19.000 -0.007 0.000 0.810 67 A HN -0.318 7.824 8.150 -0.013 0.000 0.448 68 V N -2.310 117.603 119.914 -0.002 0.000 2.407 68 V HA -0.392 3.733 4.120 0.008 0.000 0.245 68 V C 1.984 178.083 176.094 0.009 0.000 1.041 68 V CA 4.370 66.673 62.300 0.005 0.000 1.040 68 V CB -0.689 31.137 31.823 0.006 0.000 0.671 68 V HN 0.517 8.481 8.190 -0.004 0.223 0.455 69 G N -0.120 108.681 108.800 0.001 0.000 2.408 69 G HA2 -0.269 3.701 3.960 0.018 0.000 0.217 69 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.217 69 G C 1.501 176.408 174.900 0.012 0.000 1.150 69 G CA 2.142 47.245 45.100 0.005 0.000 0.776 69 G HN 0.508 8.590 8.290 -0.006 0.205 0.542 70 L N 1.232 122.442 121.223 -0.021 0.000 2.093 70 L HA -0.269 4.009 4.340 -0.103 0.000 0.208 70 L C 2.054 178.947 176.870 0.038 0.000 1.085 70 L CA 2.148 56.966 54.840 -0.037 0.000 0.755 70 L CB -0.193 41.830 42.059 -0.060 0.000 0.904 70 L HN 0.850 8.933 8.230 -0.026 0.132 0.435 71 G N -0.675 108.143 108.800 0.031 0.000 2.484 71 G HA2 -0.357 3.629 3.960 0.042 0.000 0.215 71 G HA3 -0.357 3.620 3.960 0.028 0.000 0.215 71 G C 1.082 176.016 174.900 0.058 0.000 1.219 71 G CA 2.077 47.201 45.100 0.040 0.000 0.791 71 G HN -0.283 7.811 8.290 0.015 0.205 0.550 72 L N 1.362 122.613 121.223 0.047 0.000 2.129 72 L HA -0.361 4.002 4.340 0.038 0.000 0.212 72 L C 2.310 179.202 176.870 0.037 0.000 1.087 72 L CA 2.573 57.437 54.840 0.040 0.000 0.757 72 L CB -0.621 41.454 42.059 0.027 0.000 0.896 72 L HN -0.057 8.195 8.230 0.037 0.000 0.434 73 Y N -0.402 119.830 120.300 -0.114 0.000 2.184 73 Y HA -0.375 3.953 4.550 -0.370 0.000 0.290 73 Y C 1.958 177.811 175.900 -0.078 0.000 1.129 73 Y CA 3.685 61.645 58.100 -0.233 0.000 1.144 73 Y CB 0.170 38.448 38.460 -0.304 0.000 0.995 73 Y HN -0.428 7.828 8.280 0.131 0.102 0.513 74 V N -0.894 119.166 119.914 0.244 0.000 2.594 74 V HA -0.577 3.699 4.120 0.260 0.000 0.253 74 V C 1.868 178.032 176.094 0.117 0.000 1.069 74 V CA 4.000 66.412 62.300 0.187 0.000 1.082 74 V CB -0.760 31.131 31.823 0.114 0.000 0.680 74 V HN 0.486 8.597 8.190 0.204 0.201 0.469 75 M N -0.488 119.165 119.600 0.088 0.000 2.067 75 M HA -0.404 4.099 4.480 0.039 0.000 0.260 75 M C 2.567 178.903 176.300 0.060 0.000 1.069 75 M CA 3.933 59.268 55.300 0.058 0.000 1.117 75 M CB -0.159 32.470 32.600 0.049 0.000 1.334 75 M HN 0.235 8.344 8.290 0.087 0.234 0.407 76 F N 1.025 120.928 119.950 -0.079 0.000 2.154 76 F HA -0.421 4.089 4.527 -0.029 0.000 0.301 76 F C 1.507 177.287 175.800 -0.034 0.000 1.087 76 F CA 3.141 61.100 58.000 -0.068 0.000 1.274 76 F CB -0.313 38.610 39.000 -0.127 0.000 1.009 76 F HN -0.590 7.803 8.300 0.154 0.000 0.485 77 A N -1.432 121.473 122.820 0.142 0.000 1.978 77 A HA -0.308 4.082 4.320 0.117 0.000 0.220 77 A C 1.097 178.640 177.584 -0.068 0.000 1.170 77 A CA 2.551 54.636 52.037 0.080 0.000 0.636 77 A CB -0.592 18.511 19.000 0.171 0.000 0.810 77 A HN -0.370 7.794 8.150 0.220 0.118 0.448 78 V N -3.032 116.843 119.914 -0.065 0.000 2.515 78 V HA -0.246 3.847 4.120 -0.045 0.000 0.250 78 V C 0.518 176.534 176.094 -0.130 0.000 1.058 78 V CA 1.390 63.648 62.300 -0.070 0.000 1.064 78 V CB -0.005 31.796 31.823 -0.037 0.000 0.675 78 V HN -0.173 7.850 8.190 -0.028 0.150 0.461 79 A N 0.000 122.683 122.820 -0.228 0.000 2.254 79 A HA 0.000 4.104 4.320 -0.360 0.000 0.244 79 A CA 0.000 51.879 52.037 -0.263 0.000 0.836 79 A CB 0.000 18.840 19.000 -0.267 0.000 0.831 79 A HN 0.000 7.865 8.150 -0.262 0.128 0.486