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 1ijp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENLNMDLLY MAAAVMMGLP AIGAAIGIGI LGGKFLEGAA RQPDLIPLLR DATA SEQUENCE TQFFIVMGLV DAIAMIAVGL 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 0.770 120.973 120.200 0.005 0.000 2.062 2 E HA 0.137 4.490 4.350 0.004 0.000 0.196 2 E C 1.296 177.904 176.600 0.014 0.000 0.949 2 E CA 1.088 57.494 56.400 0.010 0.000 0.889 2 E CB 0.184 29.893 29.700 0.016 0.000 0.928 2 E HN -0.099 8.266 8.360 0.009 0.000 0.476 3 N N -0.085 118.636 118.700 0.036 0.000 2.120 3 N HA -0.171 4.628 4.740 0.099 0.000 0.188 3 N C 1.996 177.528 175.510 0.036 0.000 1.024 3 N CA 2.618 55.711 53.050 0.071 0.000 0.852 3 N CB 0.048 38.593 38.487 0.096 0.000 1.003 3 N HN -0.142 8.259 8.380 0.034 0.000 0.424 4 L N -1.021 120.215 121.223 0.022 0.000 2.017 4 L HA -0.199 4.302 4.340 0.026 -0.145 0.208 4 L C 2.222 179.077 176.870 -0.027 0.000 1.073 4 L CA 3.656 58.501 54.840 0.009 0.000 0.745 4 L CB -0.833 41.235 42.059 0.015 0.000 0.894 4 L HN -0.052 8.192 8.230 0.023 0.000 0.432 5 N N -1.702 116.976 118.700 -0.036 0.000 2.149 5 N HA -0.308 4.405 4.740 -0.046 0.000 0.188 5 N C 2.225 177.660 175.510 -0.126 0.000 1.019 5 N CA 3.059 56.074 53.050 -0.058 0.000 0.857 5 N CB -0.371 38.093 38.487 -0.039 0.000 0.997 5 N HN 0.043 8.410 8.380 -0.021 0.000 0.426 6 M N -1.085 118.396 119.600 -0.199 0.000 2.175 6 M HA -0.370 3.888 4.480 -0.370 0.000 0.264 6 M C 1.827 177.632 176.300 -0.825 0.000 1.063 6 M CA 4.253 59.267 55.300 -0.476 0.000 1.119 6 M CB -0.247 32.072 32.600 -0.469 0.000 1.377 6 M HN -0.635 7.486 8.290 -0.130 0.091 0.415 7 D N 0.681 120.773 120.400 -0.513 0.000 2.104 7 D HA -0.278 4.252 4.640 -0.183 0.000 0.194 7 D C 2.587 178.894 176.300 0.012 0.000 0.994 7 D CA 3.855 57.764 54.000 -0.152 0.000 0.830 7 D CB -0.155 40.696 40.800 0.085 0.000 0.959 7 D HN -0.114 8.096 8.370 -0.268 0.000 0.452 8 L N -1.033 120.170 121.223 -0.033 0.000 2.017 8 L HA -0.323 4.027 4.340 0.018 0.000 0.208 8 L C 2.248 179.105 176.870 -0.022 0.000 1.073 8 L CA 3.114 57.948 54.840 -0.011 0.000 0.745 8 L CB -0.298 41.751 42.059 -0.018 0.000 0.894 8 L HN -0.226 7.961 8.230 -0.070 0.000 0.432 9 L N -1.604 119.586 121.223 -0.056 0.000 1.994 9 L HA -0.378 3.945 4.340 -0.029 0.000 0.208 9 L C 1.437 178.309 176.870 0.003 0.000 1.071 9 L CA 3.162 57.977 54.840 -0.040 0.000 0.745 9 L CB -0.592 41.428 42.059 -0.064 0.000 0.892 9 L HN -0.397 7.772 8.230 -0.103 0.000 0.431 10 Y N -0.532 119.677 120.300 -0.152 0.000 1.997 10 Y HA -0.655 3.911 4.550 0.028 0.000 0.265 10 Y C 1.511 177.441 175.900 0.050 0.000 1.193 10 Y CA 3.739 61.816 58.100 -0.040 0.000 1.106 10 Y CB -0.449 37.933 38.460 -0.130 0.000 0.940 10 Y HN -0.617 7.628 8.280 -0.057 0.000 0.494 11 M N -2.652 116.873 119.600 -0.124 0.000 2.086 11 M HA -0.583 3.618 4.480 -0.466 0.000 0.261 11 M C 2.173 178.388 176.300 -0.141 0.000 1.067 11 M CA 3.855 59.032 55.300 -0.205 0.000 1.116 11 M CB -0.017 32.570 32.600 -0.022 0.000 1.348 11 M HN -0.265 8.104 8.290 0.131 0.000 0.407 12 A N -0.930 121.845 122.820 -0.074 0.000 1.917 12 A HA -0.367 3.916 4.320 -0.061 0.000 0.219 12 A C 1.719 179.261 177.584 -0.070 0.000 1.182 12 A CA 3.128 55.128 52.037 -0.061 0.000 0.633 12 A CB -0.866 18.113 19.000 -0.036 0.000 0.819 12 A HN -0.344 7.778 8.150 -0.046 0.000 0.448 13 A N -1.303 121.478 122.820 -0.064 0.000 1.873 13 A HA -0.406 3.890 4.320 -0.042 0.000 0.215 13 A C 1.486 179.015 177.584 -0.092 0.000 1.186 13 A CA 2.879 54.886 52.037 -0.051 0.000 0.616 13 A CB -0.407 18.592 19.000 -0.002 0.000 0.823 13 A HN -0.032 8.086 8.150 -0.052 0.000 0.442 14 A N -1.246 121.478 122.820 -0.160 0.000 1.933 14 A HA -0.394 3.757 4.320 -0.282 0.000 0.218 14 A C 2.080 179.518 177.584 -0.244 0.000 1.175 14 A CA 3.036 54.904 52.037 -0.283 0.000 0.628 14 A CB -0.624 18.102 19.000 -0.456 0.000 0.814 14 A HN -0.043 8.008 8.150 -0.166 0.000 0.444 15 V N -0.846 118.959 119.914 -0.181 0.000 2.255 15 V HA -0.655 3.385 4.120 -0.133 0.000 0.247 15 V C 2.093 178.126 176.094 -0.101 0.000 1.051 15 V CA 4.206 66.430 62.300 -0.126 0.000 1.018 15 V CB -0.161 31.606 31.823 -0.093 0.000 0.641 15 V HN 0.113 8.191 8.190 -0.185 0.000 0.445 16 M N -2.217 117.332 119.600 -0.085 0.000 2.106 16 M HA -0.415 4.031 4.480 -0.058 0.000 0.259 16 M C 1.825 178.081 176.300 -0.073 0.000 1.068 16 M CA 2.802 58.062 55.300 -0.067 0.000 1.100 16 M CB -0.154 32.416 32.600 -0.050 0.000 1.351 16 M HN 0.053 8.179 8.290 -0.087 0.112 0.404 17 M N -3.395 116.149 119.600 -0.094 0.000 2.149 17 M HA -0.198 4.275 4.480 -0.070 -0.035 0.261 17 M C 1.590 177.829 176.300 -0.103 0.000 1.064 17 M CA 2.336 57.577 55.300 -0.098 0.000 1.102 17 M CB 0.014 32.543 32.600 -0.118 0.000 1.369 17 M HN 0.055 8.168 8.290 -0.101 0.117 0.408 18 G N -3.432 105.295 108.800 -0.121 0.000 2.494 18 G HA2 -0.079 3.825 3.960 -0.093 0.000 0.216 18 G HA3 -0.079 3.815 3.960 -0.111 0.000 0.216 18 G C 1.270 176.127 174.900 -0.072 0.000 1.140 18 G CA 0.459 45.499 45.100 -0.100 0.000 0.801 18 G HN -0.615 7.593 8.290 -0.137 0.000 0.536 19 L N 2.298 123.481 121.223 -0.068 0.000 2.021 19 L HA -0.297 4.013 4.340 -0.051 0.000 0.215 19 L C -1.227 175.615 176.870 -0.046 0.000 1.074 19 L CA 4.681 59.489 54.840 -0.053 0.000 0.760 19 L CB -1.732 40.297 42.059 -0.050 0.000 0.889 19 L HN -0.273 7.910 8.230 -0.077 0.000 0.433 20 P HA -0.362 4.037 4.420 -0.036 0.000 0.217 20 P C 0.709 177.987 177.300 -0.036 0.000 1.148 20 P CA 2.822 65.899 63.100 -0.039 0.000 0.834 20 P CB -0.944 30.734 31.700 -0.038 0.000 0.783 21 A N -3.291 119.506 122.820 -0.039 0.000 2.024 21 A HA -0.234 4.068 4.320 -0.030 0.000 0.220 21 A C 1.599 179.164 177.584 -0.032 0.000 1.164 21 A CA 2.520 54.536 52.037 -0.034 0.000 0.643 21 A CB -0.494 18.484 19.000 -0.037 0.000 0.806 21 A HN -0.443 7.644 8.150 -0.045 0.037 0.451 22 I N -2.689 117.859 120.570 -0.036 0.000 2.364 22 I HA -0.061 4.090 4.170 -0.032 0.000 0.241 22 I C 2.401 178.495 176.117 -0.039 0.000 1.082 22 I CA 0.328 61.607 61.300 -0.035 0.000 1.401 22 I CB -0.523 37.455 38.000 -0.037 0.000 1.126 22 I HN -0.586 7.572 8.210 -0.039 0.028 0.429 23 G N -1.072 107.704 108.800 -0.041 0.000 2.505 23 G HA2 -0.266 3.660 3.960 -0.055 0.000 0.214 23 G HA3 -0.266 3.668 3.960 -0.042 0.000 0.214 23 G C 0.863 175.739 174.900 -0.040 0.000 1.237 23 G CA 1.984 47.057 45.100 -0.045 0.000 0.802 23 G HN 0.150 8.416 8.290 -0.040 0.000 0.549 24 A N 1.606 124.407 122.820 -0.032 0.000 2.066 24 A HA -0.260 4.047 4.320 -0.022 0.000 0.218 24 A C 1.515 179.087 177.584 -0.021 0.000 1.157 24 A CA 2.191 54.213 52.037 -0.026 0.000 0.670 24 A CB -0.687 18.297 19.000 -0.028 0.000 0.804 24 A HN -0.527 7.509 8.150 -0.033 0.094 0.453 25 A N -0.486 122.320 122.820 -0.022 0.000 1.898 25 A HA -0.255 4.057 4.320 -0.012 0.000 0.216 25 A C 1.900 179.476 177.584 -0.014 0.000 1.181 25 A CA 2.925 54.953 52.037 -0.016 0.000 0.620 25 A CB -0.756 18.233 19.000 -0.018 0.000 0.819 25 A HN -0.370 7.712 8.150 -0.027 0.052 0.442 26 I N -2.499 118.057 120.570 -0.022 0.000 2.335 26 I HA -0.566 3.594 4.170 -0.016 0.000 0.251 26 I C 1.654 177.761 176.117 -0.018 0.000 1.129 26 I CA 3.509 64.794 61.300 -0.025 0.000 1.402 26 I CB -0.478 37.495 38.000 -0.044 0.000 1.069 26 I HN -0.466 7.727 8.210 -0.028 0.000 0.424 27 G N 0.232 109.023 108.800 -0.016 0.000 2.587 27 G HA2 -0.379 3.599 3.960 0.030 0.000 0.217 27 G HA3 -0.379 3.589 3.960 0.014 0.000 0.217 27 G C 1.344 176.260 174.900 0.028 0.000 1.240 27 G CA 2.128 47.237 45.100 0.014 0.000 0.794 27 G HN -0.449 7.696 8.290 -0.023 0.132 0.580 28 I N 1.931 122.508 120.570 0.012 0.000 2.058 28 I HA -0.459 3.721 4.170 0.017 0.000 0.235 28 I C 2.753 178.891 176.117 0.034 0.000 1.053 28 I CA 2.005 63.315 61.300 0.017 0.000 1.313 28 I CB -1.377 36.625 38.000 0.004 0.000 1.039 28 I HN -0.199 8.011 8.210 0.001 0.000 0.396 29 G N -0.931 107.883 108.800 0.023 0.000 2.480 29 G HA2 -0.307 3.671 3.960 0.031 0.000 0.216 29 G HA3 -0.307 3.663 3.960 0.016 0.000 0.216 29 G C 1.839 176.761 174.900 0.037 0.000 1.200 29 G CA 2.243 47.360 45.100 0.027 0.000 0.782 29 G HN -0.221 8.077 8.290 0.012 0.000 0.554 30 I N 2.332 122.919 120.570 0.028 0.000 2.339 30 I HA -0.135 4.055 4.170 0.034 0.000 0.245 30 I C 1.292 177.446 176.117 0.061 0.000 1.096 30 I CA 1.867 63.186 61.300 0.032 0.000 1.408 30 I CB 0.426 38.431 38.000 0.007 0.000 1.092 30 I HN -0.730 7.491 8.210 0.018 0.000 0.423 31 L N -3.053 118.214 121.223 0.072 0.000 2.558 31 L HA 0.026 4.454 4.340 0.147 0.000 0.225 31 L C 2.000 178.973 176.870 0.173 0.000 1.128 31 L CA 1.138 56.057 54.840 0.132 0.000 0.868 31 L CB -0.981 41.167 42.059 0.148 0.000 1.006 31 L HN -0.076 8.183 8.230 0.048 0.000 0.454 32 G N -0.667 108.219 108.800 0.144 0.000 2.396 32 G HA2 -0.080 4.064 3.960 0.307 0.000 0.214 32 G HA3 -0.080 4.049 3.960 0.163 -0.071 0.214 32 G C 0.632 175.680 174.900 0.246 0.000 1.166 32 G CA 1.577 46.812 45.100 0.225 0.000 0.793 32 G HN 0.068 8.319 8.290 0.099 0.099 0.533 33 G N 1.693 110.575 108.800 0.138 0.000 2.459 33 G HA2 -0.411 3.593 3.960 0.075 0.000 0.217 33 G HA3 -0.411 3.587 3.960 0.064 0.000 0.217 33 G C 0.823 175.770 174.900 0.079 0.000 1.183 33 G CA 1.753 46.907 45.100 0.090 0.000 0.776 33 G HN -0.534 7.821 8.290 0.110 0.000 0.552 34 K N 1.973 122.430 120.400 0.096 0.000 2.103 34 K HA -0.329 4.024 4.320 0.055 0.000 0.207 34 K C 1.863 178.538 176.600 0.126 0.000 1.048 34 K CA 2.831 59.174 56.287 0.093 0.000 0.930 34 K CB -0.008 32.550 32.500 0.097 0.000 0.716 34 K HN 0.094 8.295 8.250 0.097 0.107 0.444 35 F N 0.413 120.394 119.950 0.053 0.000 2.065 35 F HA -0.324 4.236 4.527 0.053 0.000 0.298 35 F C 1.710 177.530 175.800 0.033 0.000 1.112 35 F CA 2.738 60.767 58.000 0.049 0.000 1.212 35 F CB -0.392 38.642 39.000 0.055 0.000 0.975 35 F HN -0.852 7.634 8.300 0.311 0.000 0.476 36 L N -1.266 119.757 121.223 -0.333 0.000 2.141 36 L HA -0.369 3.558 4.340 -0.688 0.000 0.209 36 L C 1.871 178.614 176.870 -0.211 0.000 1.094 36 L CA 3.301 57.912 54.840 -0.382 0.000 0.763 36 L CB -0.412 41.544 42.059 -0.171 0.000 0.908 36 L HN -0.160 8.069 8.230 -0.002 0.000 0.437 37 E N -0.846 119.290 120.200 -0.106 0.000 2.097 37 E HA -0.395 3.917 4.350 -0.063 0.000 0.196 37 E C 2.583 179.137 176.600 -0.076 0.000 1.000 37 E CA 3.300 59.660 56.400 -0.067 0.000 0.804 37 E CB -0.502 29.185 29.700 -0.023 0.000 0.740 37 E HN -0.297 8.025 8.360 -0.063 0.000 0.454 38 G N -1.826 106.925 108.800 -0.082 0.000 2.421 38 G HA2 -0.294 3.647 3.960 -0.032 0.000 0.216 38 G HA3 -0.294 3.644 3.960 -0.036 0.000 0.216 38 G C 0.873 175.701 174.900 -0.121 0.000 1.171 38 G CA 1.734 46.792 45.100 -0.070 0.000 0.775 38 G HN -0.332 7.813 8.290 -0.085 0.094 0.543 39 A N 1.534 124.204 122.820 -0.250 0.000 1.933 39 A HA -0.232 3.991 4.320 -0.162 0.000 0.218 39 A C 0.882 178.383 177.584 -0.138 0.000 1.175 39 A CA 2.358 54.257 52.037 -0.231 0.000 0.628 39 A CB -0.484 18.270 19.000 -0.411 0.000 0.814 39 A HN -0.035 7.887 8.150 -0.380 0.000 0.444 40 A N -2.142 120.603 122.820 -0.125 0.000 1.908 40 A HA -0.224 4.055 4.320 -0.069 0.000 0.218 40 A C 1.399 178.951 177.584 -0.053 0.000 1.181 40 A CA 2.227 54.218 52.037 -0.076 0.000 0.627 40 A CB -0.510 18.449 19.000 -0.068 0.000 0.818 40 A HN -0.436 7.620 8.150 -0.156 0.000 0.445 41 R N -1.391 119.080 120.500 -0.049 0.000 2.064 41 R HA -0.206 4.119 4.340 -0.026 0.000 0.228 41 R C 0.520 176.803 176.300 -0.028 0.000 1.144 41 R CA 1.987 58.068 56.100 -0.031 0.000 0.932 41 R CB 0.927 31.212 30.300 -0.025 0.000 0.833 41 R HN -0.681 7.553 8.270 -0.060 0.000 0.429 42 Q N -4.841 114.941 119.800 -0.031 0.000 2.275 42 Q HA 0.420 4.749 4.340 -0.018 0.000 0.258 42 Q C -2.050 173.936 176.000 -0.024 0.000 0.960 42 Q CA -2.393 53.398 55.803 -0.020 0.000 0.801 42 Q CB 3.470 32.203 28.738 -0.009 0.000 1.302 42 Q HN -0.112 8.133 8.270 -0.042 0.000 0.433 43 P HA -0.029 4.369 4.420 -0.037 0.000 0.230 43 P C -1.427 175.885 177.300 0.020 0.000 1.158 43 P CA 0.926 64.018 63.100 -0.014 0.000 0.769 43 P CB 0.337 32.030 31.700 -0.013 0.000 0.807 44 D N -1.524 118.887 120.400 0.018 0.000 2.863 44 D HA 0.081 4.747 4.640 0.043 0.000 0.323 44 D C -1.514 174.799 176.300 0.022 0.000 1.286 44 D CA -0.634 53.382 54.000 0.027 0.000 0.921 44 D CB 0.072 40.884 40.800 0.019 0.000 1.024 44 D HN -0.232 8.078 8.370 0.007 0.064 0.505 45 L N 0.817 122.058 121.223 0.029 0.000 2.360 45 L HA 0.374 4.723 4.340 0.016 0.000 0.271 45 L C 0.355 177.245 176.870 0.033 0.000 1.057 45 L CA -0.927 53.929 54.840 0.025 0.000 0.803 45 L CB 2.197 44.268 42.059 0.020 0.000 1.207 45 L HN -0.782 7.468 8.230 0.033 0.000 0.445 46 I N 3.443 124.026 120.570 0.021 0.000 2.133 46 I HA -0.143 4.029 4.170 0.003 0.000 0.238 46 I C -0.496 175.640 176.117 0.032 0.000 1.074 46 I CA 4.607 65.915 61.300 0.013 0.000 1.342 46 I CB -2.639 35.362 38.000 0.001 0.000 1.053 46 I HN 0.544 8.764 8.210 0.016 0.000 0.404 47 P HA -0.173 4.302 4.420 0.092 0.000 0.221 47 P C 1.802 179.175 177.300 0.123 0.000 1.145 47 P CA 2.614 65.764 63.100 0.082 0.000 0.795 47 P CB -0.487 31.256 31.700 0.071 0.000 0.775 48 L N -0.671 120.624 121.223 0.120 0.000 1.994 48 L HA -0.118 4.399 4.340 0.295 0.000 0.208 48 L C 1.861 178.863 176.870 0.221 0.000 1.071 48 L CA 3.127 58.094 54.840 0.212 0.000 0.745 48 L CB 0.038 42.190 42.059 0.155 0.000 0.892 48 L HN -0.280 7.853 8.230 0.081 0.145 0.431 49 L N -2.781 118.510 121.223 0.113 0.000 2.131 49 L HA -0.436 3.939 4.340 0.058 0.000 0.210 49 L C 2.598 179.467 176.870 -0.002 0.000 1.092 49 L CA 2.807 57.674 54.840 0.045 0.000 0.759 49 L CB -0.753 41.301 42.059 -0.007 0.000 0.903 49 L HN -0.246 8.036 8.230 0.087 0.000 0.435 50 R N -1.396 119.112 120.500 0.013 0.000 2.070 50 R HA -0.290 3.939 4.340 -0.185 0.000 0.232 50 R C 2.347 178.735 176.300 0.147 0.000 1.138 50 R CA 2.781 58.890 56.100 0.014 0.000 0.936 50 R CB -0.946 29.435 30.300 0.135 0.000 0.839 50 R HN -0.098 8.173 8.270 0.051 0.030 0.429 51 T N -1.017 113.695 114.554 0.264 0.000 2.684 51 T HA -0.445 4.180 4.350 0.459 0.000 0.267 51 T C 2.341 177.132 174.700 0.151 0.000 1.036 51 T CA 3.656 65.945 62.100 0.315 0.000 1.148 51 T CB -0.271 68.790 68.868 0.321 0.000 0.863 51 T HN -0.285 8.093 8.240 0.229 0.000 0.436 52 Q N 0.939 120.741 119.800 0.004 0.000 2.096 52 Q HA -0.297 3.750 4.340 -0.489 0.000 0.204 52 Q C 1.926 177.855 176.000 -0.119 0.000 0.982 52 Q CA 2.972 58.617 55.803 -0.264 0.000 0.850 52 Q CB -0.386 28.143 28.738 -0.348 0.000 0.901 52 Q HN 0.037 8.391 8.270 0.140 0.000 0.422 53 F N 1.724 121.536 119.950 -0.230 0.000 2.087 53 F HA -0.442 3.948 4.527 -0.229 0.000 0.299 53 F C 1.527 177.150 175.800 -0.295 0.000 1.100 53 F CA 3.692 61.506 58.000 -0.309 0.000 1.226 53 F CB -0.060 38.681 39.000 -0.432 0.000 0.983 53 F HN -0.627 7.711 8.300 0.063 0.000 0.479 54 F N -4.385 115.562 119.950 -0.004 0.000 2.604 54 F HA -0.363 4.030 4.527 -0.223 0.000 0.298 54 F C 1.730 177.462 175.800 -0.113 0.000 1.131 54 F CA 2.669 60.611 58.000 -0.095 0.000 1.457 54 F CB -0.935 38.080 39.000 0.025 0.000 1.095 54 F HN -0.357 7.880 8.300 -0.105 0.000 0.574 55 I N -0.309 120.264 120.570 0.005 0.000 2.113 55 I HA -0.653 3.502 4.170 -0.025 0.000 0.238 55 I C 1.678 177.736 176.117 -0.098 0.000 1.070 55 I CA 4.321 65.580 61.300 -0.068 0.000 1.332 55 I CB -0.152 37.750 38.000 -0.164 0.000 1.044 55 I HN -0.544 7.503 8.210 -0.021 0.151 0.402 56 V N 0.175 119.999 119.914 -0.151 0.000 2.244 56 V HA -0.557 3.492 4.120 -0.118 0.000 0.244 56 V C 1.976 177.958 176.094 -0.186 0.000 1.042 56 V CA 4.141 66.345 62.300 -0.159 0.000 1.006 56 V CB 0.339 32.068 31.823 -0.157 0.000 0.641 56 V HN -0.688 7.398 8.190 -0.173 0.000 0.446 57 M N -3.664 115.750 119.600 -0.309 0.000 2.149 57 M HA -0.263 4.063 4.480 -0.257 0.000 0.261 57 M C 2.699 178.930 176.300 -0.115 0.000 1.064 57 M CA 2.061 57.186 55.300 -0.292 0.000 1.102 57 M CB -1.863 30.394 32.600 -0.572 0.000 1.369 57 M HN 0.270 8.293 8.290 -0.445 0.000 0.408 58 G N -0.749 108.023 108.800 -0.046 0.000 2.575 58 G HA2 -0.313 3.769 3.960 -0.012 0.000 0.215 58 G HA3 -0.313 3.727 3.960 -0.001 -0.081 0.215 58 G C 0.952 175.828 174.900 -0.040 0.000 1.262 58 G CA 1.674 46.762 45.100 -0.020 0.000 0.807 58 G HN -0.613 7.605 8.290 -0.058 0.037 0.567 59 L N 0.875 122.071 121.223 -0.044 0.000 2.450 59 L HA -0.238 4.081 4.340 -0.034 0.000 0.225 59 L C 1.971 178.813 176.870 -0.047 0.000 1.145 59 L CA 2.282 57.096 54.840 -0.042 0.000 0.801 59 L CB 0.101 42.136 42.059 -0.040 0.000 0.924 59 L HN -0.494 7.709 8.230 -0.045 0.000 0.447 60 V N -0.824 119.054 119.914 -0.060 0.000 2.878 60 V HA -0.384 3.709 4.120 -0.045 0.000 0.250 60 V C 1.399 177.465 176.094 -0.047 0.000 1.075 60 V CA 3.981 66.248 62.300 -0.056 0.000 1.096 60 V CB -0.465 31.315 31.823 -0.071 0.000 0.724 60 V HN -0.389 7.656 8.190 -0.070 0.103 0.467 61 D N 0.920 121.292 120.400 -0.046 0.000 2.106 61 D HA -0.431 4.189 4.640 -0.034 0.000 0.191 61 D C 1.924 178.204 176.300 -0.034 0.000 0.997 61 D CA 3.654 57.632 54.000 -0.036 0.000 0.834 61 D CB -0.637 40.143 40.800 -0.033 0.000 0.956 61 D HN -0.183 8.055 8.370 -0.053 0.101 0.448 62 A N -0.003 122.797 122.820 -0.033 0.000 1.852 62 A HA -0.438 3.863 4.320 -0.031 0.000 0.217 62 A C 1.810 179.377 177.584 -0.027 0.000 1.215 62 A CA 3.150 55.169 52.037 -0.030 0.000 0.641 62 A CB -0.489 18.494 19.000 -0.028 0.000 0.838 62 A HN -0.621 7.508 8.150 -0.034 0.000 0.450 63 I N -2.306 118.249 120.570 -0.026 0.000 2.099 63 I HA -0.479 3.681 4.170 -0.017 0.000 0.239 63 I C 2.291 178.397 176.117 -0.018 0.000 1.066 63 I CA 1.919 63.207 61.300 -0.021 0.000 1.324 63 I CB -1.540 36.447 38.000 -0.021 0.000 1.037 63 I HN -0.577 7.615 8.210 -0.029 0.000 0.401 64 A N -0.339 122.469 122.820 -0.021 0.000 1.858 64 A HA -0.301 4.011 4.320 -0.013 0.000 0.216 64 A C 2.446 180.020 177.584 -0.016 0.000 1.190 64 A CA 3.180 55.207 52.037 -0.017 0.000 0.617 64 A CB -0.566 18.422 19.000 -0.020 0.000 0.827 64 A HN -0.384 7.751 8.150 -0.026 0.000 0.443 65 M N -2.158 117.428 119.600 -0.022 0.000 2.175 65 M HA -0.228 4.239 4.480 -0.022 0.000 0.264 65 M C 2.584 178.868 176.300 -0.028 0.000 1.063 65 M CA 1.878 57.163 55.300 -0.025 0.000 1.119 65 M CB -0.959 31.622 32.600 -0.032 0.000 1.377 65 M HN -0.613 7.662 8.290 -0.025 0.000 0.415 66 I N 0.681 121.234 120.570 -0.027 0.000 2.163 66 I HA -0.467 3.680 4.170 -0.038 0.000 0.240 66 I C 1.591 177.703 176.117 -0.009 0.000 1.081 66 I CA 2.501 63.786 61.300 -0.026 0.000 1.353 66 I CB -0.746 37.238 38.000 -0.026 0.000 1.054 66 I HN -0.170 8.025 8.210 -0.026 0.000 0.407 67 A N -0.492 122.327 122.820 -0.002 0.000 1.898 67 A HA -0.227 4.102 4.320 0.016 0.000 0.216 67 A C 2.679 180.274 177.584 0.018 0.000 1.181 67 A CA 3.281 55.323 52.037 0.010 0.000 0.620 67 A CB -0.649 18.355 19.000 0.006 0.000 0.819 67 A HN -0.455 7.690 8.150 -0.007 0.000 0.442 68 V N -2.042 117.879 119.914 0.012 0.000 2.295 68 V HA -0.419 3.717 4.120 0.026 0.000 0.246 68 V C 2.244 178.356 176.094 0.030 0.000 1.049 68 V CA 3.698 66.009 62.300 0.019 0.000 1.024 68 V CB -0.904 30.924 31.823 0.009 0.000 0.648 68 V HN -0.361 7.831 8.190 0.003 0.000 0.447 69 G N -1.103 107.705 108.800 0.013 0.000 2.403 69 G HA2 -0.214 3.761 3.960 0.025 0.000 0.216 69 G HA3 -0.214 3.946 3.960 -0.025 -0.214 0.216 69 G C 1.336 176.263 174.900 0.045 0.000 1.154 69 G CA 1.960 47.067 45.100 0.011 0.000 0.784 69 G HN -0.400 7.889 8.290 -0.001 0.000 0.538 70 L N 2.089 123.334 121.223 0.038 0.000 2.046 70 L HA -0.207 4.213 4.340 0.134 0.000 0.208 70 L C 1.956 178.919 176.870 0.155 0.000 1.077 70 L CA 2.469 57.369 54.840 0.100 0.000 0.747 70 L CB -0.790 41.301 42.059 0.053 0.000 0.896 70 L HN 0.020 8.259 8.230 0.016 0.000 0.432 71 G N -1.048 107.813 108.800 0.103 0.000 2.574 71 G HA2 -0.453 3.562 3.960 0.091 0.000 0.220 71 G HA3 -0.453 3.552 3.960 0.075 0.000 0.220 71 G C 1.316 176.298 174.900 0.136 0.000 1.173 71 G CA 2.410 47.570 45.100 0.101 0.000 0.772 71 G HN -0.469 7.864 8.290 0.072 0.000 0.585 72 L N 1.912 123.226 121.223 0.151 0.000 2.027 72 L HA -0.257 4.185 4.340 0.169 0.000 0.206 72 L C 1.204 178.286 176.870 0.352 0.000 1.074 72 L CA 2.574 57.533 54.840 0.200 0.000 0.745 72 L CB -0.252 41.898 42.059 0.152 0.000 0.898 72 L HN -0.372 7.928 8.230 0.117 0.000 0.433 73 Y N -0.687 119.744 120.300 0.219 0.000 2.096 73 Y HA -0.578 4.303 4.550 0.551 0.000 0.278 73 Y C 1.923 178.011 175.900 0.312 0.000 1.192 73 Y CA 3.991 62.277 58.100 0.310 0.000 1.143 73 Y CB -0.334 38.182 38.460 0.093 0.000 0.963 73 Y HN -0.257 8.227 8.280 0.340 0.000 0.505 74 V N -1.945 118.090 119.914 0.200 0.000 2.407 74 V HA -0.485 3.601 4.120 -0.056 0.000 0.245 74 V C 1.660 177.781 176.094 0.046 0.000 1.041 74 V CA 4.134 66.470 62.300 0.060 0.000 1.040 74 V CB -0.213 31.667 31.823 0.096 0.000 0.671 74 V HN -0.441 7.883 8.190 0.287 0.038 0.455 75 M N 1.041 120.701 119.600 0.101 0.000 2.080 75 M HA -0.418 4.091 4.480 0.049 0.000 0.260 75 M C 1.870 178.225 176.300 0.091 0.000 1.068 75 M CA 3.025 58.379 55.300 0.089 0.000 1.109 75 M CB -0.578 32.089 32.600 0.111 0.000 1.342 75 M HN -0.477 7.897 8.290 0.140 0.000 0.405 76 F N -0.748 119.172 119.950 -0.049 0.000 2.094 76 F HA -0.232 4.207 4.527 -0.146 0.000 0.291 76 F C 1.194 176.818 175.800 -0.292 0.000 1.109 76 F CA 2.601 60.487 58.000 -0.190 0.000 1.221 76 F CB 0.214 39.053 39.000 -0.269 0.000 1.014 76 F HN -0.247 8.224 8.300 0.286 0.000 0.473 77 A N -1.249 121.330 122.820 -0.402 0.000 1.854 77 A HA -0.143 3.798 4.320 -0.632 0.000 0.214 77 A C 1.508 178.914 177.584 -0.297 0.000 1.192 77 A CA 2.287 54.053 52.037 -0.452 0.000 0.611 77 A CB -0.030 18.761 19.000 -0.349 0.000 0.832 77 A HN -0.339 7.728 8.150 -0.137 0.000 0.442 78 V N -0.718 119.073 119.914 -0.205 0.000 2.273 78 V HA -0.158 3.879 4.120 -0.138 0.000 0.242 78 V C 1.240 177.265 176.094 -0.115 0.000 1.035 78 V CA 1.128 63.346 62.300 -0.136 0.000 1.013 78 V CB 0.131 31.900 31.823 -0.090 0.000 0.652 78 V HN -0.457 7.618 8.190 -0.192 0.000 0.452 79 A N 0.000 122.767 122.820 -0.089 0.000 2.254 79 A HA 0.000 4.379 4.320 -0.040 -0.083 0.244 79 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 79 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 79 A HN 0.000 8.104 8.150 -0.077 0.000 0.486