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_J 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 0.555 120.769 120.200 0.024 0.000 2.253 2 E HA -0.347 4.029 4.350 0.044 0.000 0.202 2 E C 1.102 177.732 176.600 0.050 0.000 1.014 2 E CA 3.019 59.440 56.400 0.036 0.000 0.823 2 E CB -1.117 28.595 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 -0.776 117.942 118.700 0.031 0.000 2.083 3 N HA -0.201 4.554 4.740 0.026 0.000 0.190 3 N C 1.584 177.108 175.510 0.024 0.000 1.047 3 N CA 2.759 55.823 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 0.046 8.402 8.380 0.023 0.038 0.428 4 L N -0.521 120.715 121.223 0.022 0.000 2.362 4 L HA -0.118 4.230 4.340 0.014 0.000 0.219 4 L C 1.857 178.750 176.870 0.038 0.000 1.134 4 L CA 1.839 56.692 54.840 0.022 0.000 0.807 4 L CB -1.557 40.513 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 1.562 120.294 118.700 0.054 0.000 2.022 5 N HA -0.275 4.505 4.740 0.066 0.000 0.195 5 N C 2.048 177.631 175.510 0.122 0.000 1.063 5 N CA 3.620 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 0.434 8.608 8.380 0.048 0.235 0.425 6 M N -3.805 115.900 119.600 0.174 0.000 2.346 6 M HA -0.330 4.364 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 3.830 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 0.757 121.164 120.400 0.013 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 -0.093 121.158 121.223 0.046 0.000 2.072 8 L HA -0.124 4.240 4.340 0.039 0.000 0.205 8 L C 1.405 178.313 176.870 0.063 0.000 1.079 8 L CA 2.336 57.205 54.840 0.048 0.000 0.752 8 L CB -0.393 41.690 42.059 0.040 0.000 0.906 8 L HN 0.023 8.083 8.230 0.047 0.198 0.436 9 L N -1.002 120.270 121.223 0.082 0.000 1.970 9 L HA -0.539 3.828 4.340 0.046 0.000 0.212 9 L C 1.396 178.289 176.870 0.038 0.000 1.071 9 L CA 3.771 58.649 54.840 0.064 0.000 0.751 9 L CB -0.104 42.011 42.059 0.094 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 -0.481 4.029 4.550 -0.067 0.000 0.282 10 Y C 2.424 178.318 175.900 -0.009 0.000 1.152 10 Y CA 4.010 62.043 58.100 -0.111 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 -2.109 117.579 119.600 0.147 0.000 2.337 11 M HA -0.485 4.048 4.480 0.088 0.000 0.261 11 M C 1.460 177.796 176.300 0.061 0.000 1.067 11 M CA 2.650 58.000 55.300 0.084 0.000 1.074 11 M CB -0.269 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 -0.278 4.062 4.320 0.033 0.000 0.214 12 A C 1.494 179.099 177.584 0.034 0.000 1.192 12 A CA 3.016 55.076 52.037 0.038 0.000 0.611 12 A CB -1.112 17.906 19.000 0.031 0.000 0.832 12 A HN -0.163 7.826 8.150 0.065 0.200 0.442 13 A N -2.256 120.588 122.820 0.040 0.000 2.125 13 A HA -0.297 4.035 4.320 0.020 0.000 0.219 13 A C 1.655 179.256 177.584 0.028 0.000 1.156 13 A CA 2.492 54.549 52.037 0.034 0.000 0.671 13 A CB -0.567 18.466 19.000 0.055 0.000 0.794 13 A HN -0.284 7.891 8.150 0.042 0.000 0.459 14 A N -1.449 121.398 122.820 0.045 0.000 1.956 14 A HA -0.003 4.331 4.320 0.023 0.000 0.212 14 A C 2.015 179.614 177.584 0.024 0.000 1.188 14 A CA 2.416 54.475 52.037 0.036 0.000 0.675 14 A CB -0.082 18.952 19.000 0.055 0.000 0.845 14 A HN -0.406 7.622 8.150 0.060 0.157 0.455 15 V N -0.296 119.634 119.914 0.027 0.000 2.453 15 V HA -0.386 3.744 4.120 0.017 0.000 0.247 15 V C 2.191 178.293 176.094 0.014 0.000 1.048 15 V CA 3.972 66.283 62.300 0.019 0.000 1.049 15 V CB -0.364 31.471 31.823 0.021 0.000 0.672 15 V HN 0.125 8.152 8.190 0.035 0.184 0.457 16 M N -0.958 118.651 119.600 0.015 0.000 2.073 16 M HA -0.392 4.094 4.480 0.010 0.000 0.259 16 M C 2.062 178.365 176.300 0.005 0.000 1.079 16 M CA 4.434 59.740 55.300 0.010 0.000 1.131 16 M CB 0.241 32.848 32.600 0.012 0.000 1.316 16 M HN 0.730 8.903 8.290 0.020 0.129 0.415 17 M N -1.712 117.889 119.600 0.002 0.000 2.067 17 M HA -0.329 4.148 4.480 -0.005 0.000 0.260 17 M C 2.631 178.930 176.300 -0.003 0.000 1.069 17 M CA 4.343 59.641 55.300 -0.004 0.000 1.117 17 M CB -0.455 32.136 32.600 -0.015 0.000 1.334 17 M HN -0.479 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 1.231 176.132 174.900 0.002 0.000 1.136 18 G CA 2.089 47.190 45.100 0.001 0.000 0.759 18 G HN -0.169 8.122 8.290 0.003 0.000 0.562 19 L N 1.174 122.399 121.223 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 1.981 56.822 54.840 0.003 0.000 0.767 19 L CB -0.265 41.797 42.059 0.005 0.000 0.917 19 L HN -0.706 7.432 8.230 0.005 0.095 0.441 20 A N -1.113 121.708 122.820 0.001 0.000 1.943 20 A HA -0.151 4.169 4.320 0.001 0.000 0.213 20 A C 1.656 179.240 177.584 -0.000 0.000 1.181 20 A CA 2.485 54.522 52.037 0.001 0.000 0.653 20 A CB -0.329 18.672 19.000 0.001 0.000 0.833 20 A HN 0.654 8.618 8.150 0.002 0.186 0.451 21 A N -0.683 122.136 122.820 -0.002 0.000 1.902 21 A HA -0.318 4.001 4.320 -0.002 0.000 0.217 21 A C 1.479 179.062 177.584 -0.001 0.000 1.181 21 A CA 3.419 55.455 52.037 -0.002 0.000 0.623 21 A CB -0.258 18.739 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 -4.939 115.630 120.570 -0.001 0.000 2.252 22 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 22 I C 1.635 177.751 176.117 -0.002 0.000 1.102 22 I CA 2.433 63.732 61.300 -0.001 0.000 1.385 22 I CB -1.002 36.997 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 3.581 3.960 -0.005 0.000 0.219 23 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.219 23 G C 0.551 175.449 174.900 -0.004 0.000 1.127 23 G CA 1.912 47.010 45.100 -0.004 0.000 0.766 23 G HN -0.393 7.820 8.290 -0.001 0.076 0.552 24 A N 2.279 125.099 122.820 -0.001 0.000 1.840 24 A HA -0.252 4.121 4.320 0.002 -0.053 0.214 24 A C 1.469 179.055 177.584 0.002 0.000 1.198 24 A CA 2.691 54.729 52.037 0.002 0.000 0.608 24 A CB -0.583 18.419 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 -0.925 121.896 122.820 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 -0.537 18.464 19.000 0.002 0.000 0.827 25 A HN 0.204 8.248 8.150 0.001 0.106 0.450 26 I N -3.121 117.447 120.570 -0.003 0.000 2.091 26 I HA -0.522 3.645 4.170 -0.006 0.000 0.239 26 I C 2.378 178.487 176.117 -0.013 0.000 1.061 26 I CA 2.076 63.372 61.300 -0.007 0.000 1.317 26 I CB -1.639 36.356 38.000 -0.009 0.000 1.031 26 I HN 0.145 8.353 8.210 -0.003 0.000 0.401 27 G N -0.076 108.715 108.800 -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 -0.563 7.719 8.290 -0.012 0.000 0.573 28 I N 0.405 120.972 120.570 -0.004 0.000 2.300 28 I HA -0.578 3.603 4.170 0.018 0.000 0.252 28 I C 1.594 177.716 176.117 0.008 0.000 1.119 28 I CA 3.598 64.904 61.300 0.011 0.000 1.384 28 I CB -0.415 37.598 38.000 0.020 0.000 1.062 28 I HN 0.336 8.545 8.210 -0.000 0.000 0.426 29 G N -1.721 107.079 108.800 0.001 0.000 2.453 29 G HA2 -0.144 3.823 3.960 0.010 0.000 0.215 29 G HA3 -0.144 3.807 3.960 -0.000 0.010 0.215 29 G C 1.805 176.699 174.900 -0.009 0.000 1.147 29 G CA 1.665 46.765 45.100 0.001 0.000 0.802 29 G HN -0.239 7.907 8.290 -0.003 0.142 0.535 30 I N 3.054 123.609 120.570 -0.025 0.000 2.188 30 I HA -0.172 3.979 4.170 -0.031 0.000 0.237 30 I C 1.439 177.515 176.117 -0.068 0.000 1.073 30 I CA 1.566 62.842 61.300 -0.041 0.000 1.359 30 I CB -0.883 37.088 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 -1.162 119.995 121.223 -0.110 0.000 2.046 31 L HA -0.326 3.845 4.340 -0.281 0.000 0.208 31 L C 2.350 179.148 176.870 -0.120 0.000 1.077 31 L CA 3.352 58.055 54.840 -0.227 0.000 0.747 31 L CB -0.534 41.331 42.059 -0.322 0.000 0.896 31 L HN 0.747 8.812 8.230 -0.092 0.111 0.432 32 G N -2.851 105.938 108.800 -0.019 0.000 2.433 32 G HA2 -0.335 3.706 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 0.967 175.924 174.900 0.095 0.000 1.186 32 G CA 2.171 47.317 45.100 0.076 0.000 0.779 32 G HN -0.437 7.738 8.290 -0.026 0.100 0.543 33 G N 0.806 109.631 108.800 0.042 0.000 2.414 33 G HA2 -0.252 3.733 3.960 0.041 0.000 0.215 33 G HA3 -0.252 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 2.411 122.813 120.400 0.004 0.000 2.063 34 K HA -0.145 4.405 4.320 -0.020 -0.242 0.208 34 K C 2.464 179.070 176.600 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 -0.021 8.223 8.250 -0.010 0.000 0.442 35 F N 0.257 120.131 119.950 -0.127 0.000 2.095 35 F HA -0.317 4.144 4.527 -0.111 0.000 0.298 35 F C 2.420 178.215 175.800 -0.009 0.000 1.104 35 F CA 2.862 60.807 58.000 -0.092 0.000 1.232 35 F CB 0.015 38.959 39.000 -0.093 0.000 0.987 35 F HN -0.199 8.060 8.300 0.111 0.107 0.475 36 L N 0.393 121.614 121.223 -0.004 0.000 2.042 36 L HA -0.387 3.868 4.340 -0.141 0.000 0.210 36 L C 1.826 178.617 176.870 -0.132 0.000 1.076 36 L CA 2.987 57.779 54.840 -0.080 0.000 0.749 36 L CB -0.247 41.825 42.059 0.022 0.000 0.893 36 L HN -0.514 7.802 8.230 0.144 0.000 0.432 37 E N -2.527 117.620 120.200 -0.088 0.000 2.160 37 E HA -0.290 4.022 4.350 -0.064 0.000 0.195 37 E C 1.986 178.518 176.600 -0.114 0.000 0.991 37 E CA 2.401 58.754 56.400 -0.079 0.000 0.810 37 E CB -0.331 29.338 29.700 -0.051 0.000 0.742 37 E HN -0.345 7.983 8.360 -0.053 0.000 0.466 38 G N -3.532 105.163 108.800 -0.176 0.000 3.383 38 G HA2 0.029 3.916 3.960 -0.122 0.000 0.251 38 G HA3 0.029 3.883 3.960 -0.178 0.000 0.251 38 G C -1.212 173.526 174.900 -0.269 0.000 1.203 38 G CA -0.117 44.870 45.100 -0.187 0.000 0.852 38 G HN -0.474 7.557 8.290 -0.200 0.139 0.531 39 A N -2.814 119.843 122.820 -0.271 0.000 2.604 39 A HA 0.115 4.332 4.320 -0.170 0.000 0.206 39 A C -1.752 175.733 177.584 -0.164 0.000 1.959 39 A CA 0.474 52.361 52.037 -0.251 0.000 1.535 39 A CB -0.499 18.245 19.000 -0.426 0.000 0.924 39 A HN -0.434 7.398 8.150 -0.222 0.184 0.640 40 A N -0.392 122.358 122.820 -0.117 0.000 1.984 40 A HA -0.106 4.178 4.320 -0.060 0.000 0.214 40 A C 0.836 178.393 177.584 -0.045 0.000 1.173 40 A CA 2.063 54.060 52.037 -0.067 0.000 0.673 40 A CB 0.287 19.256 19.000 -0.052 0.000 0.830 40 A HN -0.163 7.916 8.150 -0.119 0.000 0.453 41 R N -1.587 118.885 120.500 -0.047 0.000 2.066 41 R HA -0.199 4.127 4.340 -0.024 0.000 0.232 41 R C 0.307 176.591 176.300 -0.026 0.000 1.131 41 R CA 1.388 57.469 56.100 -0.031 0.000 0.955 41 R CB -0.487 29.795 30.300 -0.030 0.000 0.851 41 R HN 0.075 8.310 8.270 -0.059 0.000 0.432 42 Q N -1.086 118.694 119.800 -0.033 0.000 2.540 42 Q HA 0.025 4.355 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 -0.945 54.845 55.803 -0.022 0.000 0.956 42 Q CB -0.173 28.549 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 0.003 0.000 0.270 43 P C -1.116 176.190 177.300 0.011 0.000 1.221 43 P CA -0.074 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 -2.396 118.014 120.400 0.017 0.000 2.538 44 D HA -0.048 4.612 4.640 0.033 0.000 0.234 44 D C -0.824 175.497 176.300 0.035 0.000 1.191 44 D CA 0.211 54.228 54.000 0.028 0.000 0.828 44 D CB -0.171 40.645 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 -1.135 120.107 121.223 0.032 0.000 2.276 45 L HA 0.113 4.471 4.340 0.030 0.000 0.194 45 L C 1.401 178.297 176.870 0.045 0.000 1.099 45 L CA 2.099 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 -1.077 119.522 120.570 0.049 0.000 2.235 46 I HA 0.020 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 4.291 65.631 61.300 0.067 0.000 1.378 46 I CB -2.977 35.058 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 -0.196 4.403 4.420 0.298 0.000 0.218 47 P C 1.513 178.964 177.300 0.252 0.000 1.149 47 P CA 3.051 66.263 63.100 0.187 0.000 0.817 47 P CB -0.705 31.016 31.700 0.036 0.000 0.785 48 L N -3.430 117.883 121.223 0.150 0.000 2.131 48 L HA -0.228 4.208 4.340 0.159 0.000 0.210 48 L C 1.585 178.537 176.870 0.136 0.000 1.092 48 L CA 2.852 57.773 54.840 0.136 0.000 0.759 48 L CB -0.198 41.909 42.059 0.081 0.000 0.903 48 L HN -0.231 8.042 8.230 0.105 0.020 0.435 49 L N -1.698 119.595 121.223 0.116 0.000 2.095 49 L HA -0.190 4.183 4.340 0.054 0.000 0.204 49 L C 1.688 178.619 176.870 0.101 0.000 1.080 49 L CA 2.912 57.799 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 -0.992 119.611 120.500 0.171 0.000 2.090 50 R HA -0.186 4.193 4.340 0.065 0.000 0.228 50 R C 2.452 178.742 176.300 -0.016 0.000 1.110 50 R CA 2.590 58.762 56.100 0.119 0.000 0.973 50 R CB -0.692 29.797 30.300 0.316 0.000 0.869 50 R HN -0.159 8.162 8.270 0.212 0.076 0.440 51 T N 2.484 117.250 114.554 0.352 0.000 2.684 51 T HA -0.442 4.092 4.350 0.307 0.000 0.267 51 T C 1.291 176.090 174.700 0.166 0.000 1.036 51 T CA 5.315 67.642 62.100 0.377 0.000 1.148 51 T CB -0.183 68.978 68.868 0.489 0.000 0.863 51 T HN 0.530 8.921 8.240 0.463 0.127 0.436 52 Q N 0.892 120.775 119.800 0.138 0.000 2.050 52 Q HA -0.343 4.062 4.340 0.107 0.000 0.202 52 Q C 2.131 178.201 176.000 0.116 0.000 0.980 52 Q CA 2.701 58.568 55.803 0.105 0.000 0.840 52 Q CB -0.779 28.003 28.738 0.074 0.000 0.898 52 Q HN -0.535 7.825 8.270 0.149 0.000 0.424 53 F N 1.972 121.832 119.950 -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 1.462 59.309 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 1.862 177.586 175.800 -0.126 0.000 1.128 54 F CA 3.047 60.867 58.000 -0.299 0.000 1.181 54 F CB -0.131 38.597 39.000 -0.453 0.000 1.012 54 F HN -0.678 7.408 8.300 -0.154 0.121 0.473 55 I N -3.185 117.479 120.570 0.156 0.000 2.290 55 I HA -0.620 3.597 4.170 0.078 0.000 0.253 55 I C 1.993 178.157 176.117 0.078 0.000 1.112 55 I CA 3.864 65.222 61.300 0.097 0.000 1.377 55 I CB -0.673 37.384 38.000 0.094 0.000 1.060 55 I HN -0.251 8.068 8.210 0.182 0.000 0.428 56 V N 0.227 120.194 119.914 0.089 0.000 2.346 56 V HA -0.549 3.608 4.120 0.061 0.000 0.244 56 V C 1.691 177.833 176.094 0.081 0.000 1.037 56 V CA 3.674 66.023 62.300 0.081 0.000 1.029 56 V CB -0.150 31.728 31.823 0.091 0.000 0.663 56 V HN 0.292 8.414 8.190 0.105 0.131 0.454 57 M N -0.732 118.924 119.600 0.093 0.000 2.260 57 M HA -0.378 4.155 4.480 0.088 0.000 0.261 57 M C 1.416 177.741 176.300 0.041 0.000 1.066 57 M CA 3.134 58.470 55.300 0.060 0.000 1.082 57 M CB -0.111 32.466 32.600 -0.038 0.000 1.388 57 M HN -0.253 7.914 8.290 0.104 0.186 0.419 58 G N -4.182 104.644 108.800 0.044 0.000 2.453 58 G HA2 0.014 3.986 3.960 0.019 0.000 0.215 58 G HA3 0.014 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 0.769 45.886 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 1.392 122.635 121.223 0.033 0.000 2.551 59 L HA -0.037 4.315 4.340 0.020 0.000 0.228 59 L C 0.157 177.040 176.870 0.023 0.000 1.153 59 L CA 1.533 56.388 54.840 0.026 0.000 0.851 59 L CB 0.251 42.328 42.059 0.030 0.000 0.959 59 L HN -0.416 7.720 8.230 0.043 0.120 0.451 60 V N -4.094 115.836 119.914 0.028 0.000 3.578 60 V HA -0.029 4.102 4.120 0.018 0.000 0.290 60 V C 0.053 176.158 176.094 0.019 0.000 1.376 60 V CA 0.231 62.546 62.300 0.024 0.000 1.083 60 V CB -0.249 31.596 31.823 0.036 0.000 0.911 60 V HN -0.268 7.750 8.190 0.034 0.192 0.433 61 D N 0.151 120.560 120.400 0.016 0.000 2.289 61 D HA -0.046 4.601 4.640 0.012 0.000 0.207 61 D C 0.688 176.992 176.300 0.006 0.000 0.966 61 D CA 2.522 56.529 54.000 0.011 0.000 0.868 61 D CB 1.046 41.851 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 -1.147 121.676 122.820 0.005 0.000 1.911 62 A HA -0.071 4.249 4.320 -0.000 0.000 0.212 62 A C 0.955 178.538 177.584 -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 7.520 8.150 0.008 0.032 0.449 63 I N -1.248 119.322 120.570 0.000 0.000 2.300 63 I HA -0.347 3.819 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 3.763 65.062 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 0.217 8.429 8.210 0.004 0.000 0.426 64 P HA -0.028 4.393 4.420 0.001 0.000 0.215 64 P C 1.205 178.505 177.300 -0.001 0.000 1.160 64 P CA 2.537 65.638 63.100 0.001 0.000 0.869 64 P CB -0.364 31.339 31.700 0.005 0.000 0.782 65 M N -1.516 118.084 119.600 -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 3.056 58.355 55.300 -0.001 0.000 1.095 65 M CB -0.464 32.136 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 -0.752 119.811 120.570 -0.012 0.000 2.163 66 I HA -0.562 3.591 4.170 -0.028 0.000 0.240 66 I C 1.575 177.676 176.117 -0.025 0.000 1.081 66 I CA 4.376 65.662 61.300 -0.024 0.000 1.353 66 I CB -0.494 37.489 38.000 -0.028 0.000 1.054 66 I HN 0.339 8.530 8.210 -0.009 0.014 0.407 67 A N -0.559 122.251 122.820 -0.017 0.000 1.978 67 A HA -0.346 3.962 4.320 -0.020 0.000 0.220 67 A C 2.260 179.841 177.584 -0.006 0.000 1.170 67 A CA 3.026 55.055 52.037 -0.013 0.000 0.636 67 A CB -0.927 18.069 19.000 -0.007 0.000 0.810 67 A HN -0.343 7.799 8.150 -0.013 0.000 0.448 68 V N -2.104 117.808 119.914 -0.002 0.000 2.407 68 V HA -0.469 3.656 4.120 0.008 0.000 0.245 68 V C 1.745 177.844 176.094 0.009 0.000 1.041 68 V CA 3.967 66.270 62.300 0.005 0.000 1.040 68 V CB -0.243 31.584 31.823 0.006 0.000 0.671 68 V HN 0.474 8.438 8.190 -0.004 0.223 0.455 69 G N -0.364 108.437 108.800 0.001 0.000 2.408 69 G HA2 -0.281 3.690 3.960 0.018 0.000 0.217 69 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.217 69 G C 1.279 176.186 174.900 0.012 0.000 1.150 69 G CA 2.076 47.179 45.100 0.005 0.000 0.776 69 G HN 0.458 8.540 8.290 -0.006 0.205 0.542 70 L N 1.234 122.444 121.223 -0.021 0.000 2.093 70 L HA -0.270 4.008 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 2.151 56.969 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 8.932 8.230 -0.026 0.132 0.435 71 G N -0.677 108.141 108.800 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 1.082 176.017 174.900 0.058 0.000 1.219 71 G CA 2.075 47.200 45.100 0.040 0.000 0.791 71 G HN -0.283 7.810 8.290 0.015 0.205 0.550 72 L N 1.366 122.618 121.223 0.047 0.000 2.129 72 L HA -0.361 4.002 4.340 0.038 0.000 0.212 72 L C 2.311 179.204 176.870 0.038 0.000 1.087 72 L CA 2.574 57.439 54.840 0.040 0.000 0.757 72 L CB -0.619 41.456 42.059 0.027 0.000 0.896 72 L HN -0.055 8.197 8.230 0.037 0.000 0.434 73 Y N -0.037 120.194 120.300 -0.114 0.000 2.184 73 Y HA -0.400 3.929 4.550 -0.370 0.000 0.290 73 Y C 1.797 177.650 175.900 -0.078 0.000 1.129 73 Y CA 3.864 61.825 58.100 -0.233 0.000 1.144 73 Y CB 0.064 38.342 38.460 -0.304 0.000 0.995 73 Y HN -0.411 7.845 8.280 0.131 0.102 0.513 74 V N -0.547 119.513 119.914 0.244 0.000 2.594 74 V HA -0.543 3.733 4.120 0.260 0.000 0.253 74 V C 1.790 177.954 176.094 0.117 0.000 1.069 74 V CA 3.635 66.047 62.300 0.187 0.000 1.082 74 V CB -0.861 31.031 31.823 0.114 0.000 0.680 74 V HN 0.499 8.610 8.190 0.204 0.201 0.469 75 M N -0.473 119.180 119.600 0.088 0.000 2.086 75 M HA -0.430 4.073 4.480 0.039 0.000 0.261 75 M C 2.423 178.759 176.300 0.060 0.000 1.067 75 M CA 4.024 59.359 55.300 0.058 0.000 1.116 75 M CB -0.181 32.448 32.600 0.049 0.000 1.348 75 M HN 0.225 8.334 8.290 0.087 0.233 0.407 76 F N 1.031 120.934 119.950 -0.079 0.000 2.154 76 F HA -0.421 4.089 4.527 -0.029 0.000 0.301 76 F C 1.504 177.284 175.800 -0.034 0.000 1.087 76 F CA 3.141 61.100 58.000 -0.068 0.000 1.274 76 F CB -0.315 38.609 39.000 -0.128 0.000 1.009 76 F HN -0.590 7.803 8.300 0.154 0.000 0.485 77 A N -1.433 121.472 122.820 0.141 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 0.079 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 -3.032 116.842 119.914 -0.066 0.000 2.515 78 V HA -0.246 3.847 4.120 -0.045 0.000 0.250 78 V C 0.517 176.532 176.094 -0.130 0.000 1.058 78 V CA 1.388 63.646 62.300 -0.070 0.000 1.064 78 V CB -0.003 31.797 31.823 -0.038 0.000 0.675 78 V HN -0.172 7.851 8.190 -0.029 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 -0.361 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 7.864 8.150 -0.262 0.128 0.486